For BMRB entry 18987: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 121.463 2.885 RESID 2 (I): HA 3.576 3.576 3.870 -0.294 RESID 2 (I): C 175.884 175.884 175.868 0.016 RESID 2 (I): CA 62.790 62.790 61.816 0.974 RESID 2 (I): CB 40.400 40.400 37.877 2.523 RESID 2 (I): H 7.539 7.539 8.179 -0.640 RESID 3 (K): N 128.600 128.600 126.801 1.799 RESID 3 (K): HA 4.335 4.335 4.411 -0.076 RESID 3 (K): C 173.322 173.322 175.483 -2.161 RESID 3 (K): CA 56.630 56.630 54.117 2.513 RESID 3 (K): CB 32.800 32.800 31.032 1.768 RESID 3 (K): H 8.524 8.524 8.758 -0.234 RESID 4 (F): N 128.560 128.560 127.536 1.024 RESID 4 (F): HA 4.835 4.835 4.826 0.009 RESID 4 (F): C 172.546 172.546 173.934 -1.388 RESID 4 (F): CA 56.570 56.570 55.668 0.902 RESID 4 (F): CB 42.600 42.600 39.321 3.279 RESID 4 (F): H 8.412 8.412 8.193 0.219 RESID 5 (Y): N 125.785 125.785 128.086 -2.301 RESID 5 (Y): HA 5.126 5.126 5.253 -0.127 RESID 5 (Y): C 175.852 175.852 175.082 0.770 RESID 5 (Y): CA 57.980 57.980 57.650 0.330 RESID 5 (Y): CB 38.550 38.550 39.046 -0.496 RESID 5 (Y): H 9.313 9.313 8.682 0.631 RESID 6 (Q): N 117.436 117.436 119.588 -2.152 RESID 6 (Q): HA 4.622 4.622 5.267 -0.645 RESID 6 (Q): C 171.951 171.951 173.762 -1.811 RESID 6 (Q): CA 53.430 53.430 53.225 0.205 RESID 6 (Q): CB 30.490 30.490 33.158 -2.668 RESID 6 (Q): H 9.110 9.110 8.880 0.230 RESID 7 (Y): N 116.309 116.309 119.650 -3.341 RESID 7 (Y): HA 4.953 4.953 5.080 -0.127 RESID 7 (Y): CA 56.130 56.130 58.629 -2.498 RESID 7 (Y): CB 42.860 42.860 41.266 1.595 RESID 7 (Y): H 7.075 7.075 8.034 -0.959 RESID 12 (T): HA 3.868 3.868 4.061 -0.193 RESID 12 (T): C 176.203 176.203 176.987 -0.784 RESID 12 (T): CA 65.930 65.930 65.745 0.185 RESID 12 (T): CB 68.630 68.630 68.198 0.431 RESID 13 (C): N 116.721 116.721 120.103 -3.382 RESID 13 (C): HA 4.231 4.231 4.406 -0.175 RESID 13 (C): C 174.938 174.938 176.824 -1.886 RESID 13 (C): CA 63.790 63.790 63.385 0.405 RESID 13 (C): CB 33.590 33.590 27.630 5.960 RESID 13 (C): H 8.441 8.441 7.877 0.564 RESID 14 (K): N 119.429 119.429 119.578 -0.149 RESID 14 (K): HA 4.037 4.037 4.107 -0.070 RESID 14 (K): C 179.370 179.370 179.104 0.266 RESID 14 (K): CA 59.150 59.150 58.422 0.728 RESID 14 (K): CB 32.270 32.270 31.568 0.702 RESID 14 (K): H 7.805 7.805 7.728 0.077 RESID 15 (K): N 119.379 119.379 119.583 -0.204 RESID 15 (K): HA 3.677 3.677 3.943 -0.266 RESID 15 (K): C 177.999 177.999 178.884 -0.885 RESID 15 (K): CA 59.270 59.270 58.880 0.390 RESID 15 (K): CB 32.630 32.630 31.651 0.980 RESID 15 (K): H 7.612 7.612 8.031 -0.419 RESID 16 (A): N 122.940 122.940 121.124 1.816 RESID 16 (A): HA 2.906 2.906 3.967 -1.061 RESID 16 (A): C 177.999 177.999 179.213 -1.214 RESID 16 (A): CA 54.370 54.370 54.825 -0.455 RESID 16 (A): CB 19.270 19.270 18.110 1.160 RESID 16 (A): H 7.346 7.346 7.925 -0.579 RESID 17 (A): N 120.093 120.093 120.362 -0.269 RESID 17 (A): HA 2.965 2.965 2.912 0.053 RESID 17 (A): C 178.466 178.466 178.963 -0.497 RESID 17 (A): CA 54.870 54.870 54.655 0.215 RESID 17 (A): CB 17.270 17.270 18.094 -0.824 RESID 17 (A): H 7.959 7.959 7.868 0.091 RESID 18 (K): N 115.894 115.894 119.701 -3.807 RESID 18 (K): HA 3.965 3.965 4.032 -0.067 RESID 18 (K): C 178.647 178.647 178.455 0.192 RESID 18 (K): CA 58.910 58.910 58.816 0.093 RESID 18 (K): CB 32.180 32.180 32.184 -0.005 RESID 18 (K): H 7.565 7.565 7.739 -0.174 RESID 19 (F): N 120.854 120.854 119.847 1.007 RESID 19 (F): HA 4.239 4.239 4.276 -0.037 RESID 19 (F): C 176.925 176.925 177.127 -0.202 RESID 19 (F): CA 61.730 61.730 61.609 0.121 RESID 19 (F): CB 39.140 39.140 39.325 -0.185 RESID 19 (F): H 7.496 7.496 7.739 -0.243 RESID 20 (L): N 118.913 118.913 119.591 -0.678 RESID 20 (L): HA 3.898 3.898 3.673 0.225 RESID 20 (L): C 179.657 179.657 178.279 1.378 RESID 20 (L): CA 58.330 58.330 58.160 0.171 RESID 20 (L): CB 40.460 40.460 41.034 -0.574 RESID 20 (L): H 8.012 8.012 8.196 -0.184 RESID 21 (D): N 118.448 118.448 118.347 0.101 RESID 21 (D): HA 4.456 4.456 4.371 0.085 RESID 21 (D): C 180.358 180.358 179.275 1.083 RESID 21 (D): CA 57.680 57.680 57.326 0.354 RESID 21 (D): CB 40.520 40.520 40.851 -0.331 RESID 21 (D): H 8.814 8.814 7.947 0.867 RESID 22 (E): N 122.661 122.661 120.135 2.526 RESID 22 (E): HA 3.742 3.742 4.057 -0.315 RESID 22 (E): C 178.371 178.371 177.843 0.528 RESID 22 (E): CA 59.240 59.240 58.681 0.559 RESID 22 (E): CB 28.780 28.780 29.549 -0.769 RESID 22 (E): H 8.544 8.544 7.855 0.689 RESID 23 (Y): N 114.768 114.768 116.127 -1.359 RESID 23 (Y): HA 4.250 4.250 4.499 -0.249 RESID 23 (Y): C 175.724 175.724 175.466 0.258 RESID 23 (Y): CA 59.070 59.070 58.092 0.978 RESID 23 (Y): CB 39.020 39.020 38.351 0.669 RESID 23 (Y): H 7.522 7.522 7.654 -0.133 RESID 24 (G): N 110.449 110.449 107.872 2.577 RESID 24 (G): C 174.534 174.534 174.927 -0.393 RESID 24 (G): CA 47.120 47.120 45.709 1.411 RESID 24 (G): H 7.792 7.792 7.454 0.338 RESID 25 (V): N 122.714 122.714 120.453 2.261 RESID 25 (V): HA 3.959 3.959 4.051 -0.092 RESID 25 (V): C 176.266 176.266 175.751 0.515 RESID 25 (V): CA 62.000 62.000 62.202 -0.202 RESID 25 (V): CB 32.480 32.480 31.776 0.704 RESID 25 (V): H 8.393 8.393 7.958 0.435 RESID 26 (S): N 123.498 123.498 121.198 2.300 RESID 26 (S): HA 4.351 4.351 4.492 -0.141 RESID 26 (S): C 173.513 173.513 172.811 0.702 RESID 26 (S): CA 59.040 59.040 58.275 0.765 RESID 26 (S): CB 63.530 63.530 64.065 -0.535 RESID 26 (S): H 8.559 8.559 8.449 0.110 RESID 27 (Y): N 119.756 119.756 119.035 0.721 RESID 27 (Y): HA 4.983 4.983 5.139 -0.156 RESID 27 (Y): C 172.355 172.355 173.567 -1.212 RESID 27 (Y): CA 55.750 55.750 55.569 0.181 RESID 27 (Y): CB 40.730 40.730 41.268 -0.538 RESID 27 (Y): H 7.838 7.838 7.771 0.067 RESID 28 (E): N 123.126 123.126 120.883 2.243 RESID 28 (E): HA 4.728 4.728 4.785 -0.057 RESID 28 (E): CA 51.420 51.420 51.851 -0.431 RESID 28 (E): CB 31.790 31.790 32.044 -0.254 RESID 28 (E): H 9.006 9.006 8.794 0.212 RESID 29 (P): HA 5.619 5.619 4.829 0.790 RESID 29 (P): C 177.276 177.276 176.262 1.014 RESID 29 (P): CA 61.820 61.820 63.143 -1.323 RESID 29 (P): CB 31.890 31.890 31.280 0.609 RESID 30 (I): N 127.043 127.043 119.646 7.397 RESID 30 (I): HA 4.104 4.104 4.410 -0.306 RESID 30 (I): C 174.948 174.948 174.054 0.894 RESID 30 (I): CA 60.360 60.360 58.333 2.027 RESID 30 (I): CB 42.210 42.210 40.728 1.482 RESID 30 (I): H 9.148 9.148 8.053 1.095 RESID 31 (D): N 128.946 128.946 123.027 5.919 RESID 31 (D): HA 4.892 4.892 5.338 -0.446 RESID 31 (D): C 176.373 176.373 177.170 -0.797 RESID 31 (D): CA 54.600 54.600 55.479 -0.879 RESID 31 (D): CB 42.920 42.920 42.453 0.467 RESID 31 (D): H 9.092 9.092 8.588 0.504 RESID 32 (I): N 127.576 127.576 124.177 3.399 RESID 32 (I): HA 4.092 4.092 4.309 -0.217 RESID 32 (I): C 174.013 174.013 176.281 -2.268 RESID 32 (I): CA 62.520 62.520 62.569 -0.049 RESID 32 (I): CB 40.750 40.750 39.020 1.730 RESID 32 (I): H 9.362 9.362 8.850 0.512 RESID 33 (V): N 123.498 123.498 119.458 4.040 RESID 33 (V): HA 3.643 3.643 3.971 -0.328 RESID 33 (V): C 176.819 176.819 177.700 -0.881 RESID 33 (V): CA 65.050 65.050 64.020 1.030 RESID 33 (V): CB 31.970 31.970 31.069 0.901 RESID 33 (V): H 8.445 8.445 8.015 0.430 RESID 34 (Q): N 119.897 119.897 118.698 1.199 RESID 34 (Q): HA 3.953 3.953 4.120 -0.167 RESID 34 (Q): C 176.734 176.734 176.105 0.629 RESID 34 (Q): CA 57.540 57.540 58.039 -0.499 RESID 34 (Q): CB 29.860 29.860 29.283 0.577 RESID 34 (Q): H 8.650 8.650 8.367 0.283 RESID 35 (H): N 118.090 118.090 117.886 0.204 RESID 35 (H): HA 4.964 4.964 4.880 0.084 RESID 35 (H): C 173.758 173.758 173.872 -0.114 RESID 35 (H): CA 53.660 53.660 54.245 -0.585 RESID 35 (H): CB 29.190 29.190 30.387 -1.197 RESID 35 (H): H 8.178 8.178 7.641 0.537 RESID 36 (T): N 118.794 118.794 119.384 -0.590 RESID 36 (T): HA 4.142 4.142 4.610 -0.468 RESID 36 (T): CA 62.080 62.080 61.553 0.527 RESID 36 (T): CB 70.180 70.180 68.636 1.544 RESID 36 (T): H 7.468 7.468 7.766 -0.298 RESID 37 (P): HA 4.275 4.275 4.314 -0.039 RESID 37 (P): C 174.970 174.970 176.501 -1.531 RESID 37 (P): CA 62.970 62.970 62.617 0.353 RESID 37 (P): CB 29.430 29.430 31.407 -1.977 RESID 38 (T): N 111.512 111.512 113.826 -2.314 RESID 38 (T): HA 4.298 4.298 4.379 -0.081 RESID 38 (T): C 175.756 175.756 176.571 -0.815 RESID 38 (T): CA 60.700 60.700 60.525 0.175 RESID 38 (T): CB 71.560 71.560 70.458 1.102 RESID 38 (T): H 8.220 8.220 7.763 0.457 RESID 39 (I): N 119.950 119.950 120.303 -0.353 RESID 39 (I): HA 3.677 3.677 3.872 -0.195 RESID 39 (I): C 177.871 177.871 178.354 -0.483 RESID 39 (I): CA 67.100 67.100 65.326 1.774 RESID 39 (I): CB 38.140 38.140 37.724 0.416 RESID 39 (I): H 8.763 8.763 8.579 0.184 RESID 40 (N): N 116.189 116.189 117.980 -1.791 RESID 40 (N): HA 4.349 4.349 4.350 -0.001 RESID 40 (N): C 178.445 178.445 177.151 1.294 RESID 40 (N): CA 56.330 56.330 56.654 -0.324 RESID 40 (N): CB 37.940 37.940 38.176 -0.236 RESID 40 (N): H 8.180 8.180 8.490 -0.310 RESID 41 (E): N 121.970 121.970 119.871 2.099 RESID 41 (E): HA 3.915 3.915 4.018 -0.103 RESID 41 (E): C 180.093 180.093 179.037 1.056 RESID 41 (E): CA 59.590 59.590 59.031 0.559 RESID 41 (E): CB 29.750 29.750 28.974 0.776 RESID 41 (E): H 7.782 7.782 7.523 0.259 RESID 42 (F): N 118.929 118.929 119.280 -0.351 RESID 42 (F): HA 4.170 4.170 4.132 0.038 RESID 42 (F): C 178.488 178.488 177.514 0.974 RESID 42 (F): CA 63.020 63.020 61.776 1.244 RESID 42 (F): CB 39.230 39.230 38.655 0.575 RESID 42 (F): H 8.776 8.776 8.266 0.510 RESID 43 (K): N 118.820 118.820 117.674 1.146 RESID 43 (K): HA 3.795 3.795 3.965 -0.170 RESID 43 (K): C 179.816 179.816 178.857 0.959 RESID 43 (K): CA 61.150 61.150 59.799 1.351 RESID 43 (K): CB 32.240 32.240 31.944 0.296 RESID 43 (K): H 8.775 8.775 8.194 0.581 RESID 44 (T): N 118.754 118.754 117.809 0.945 RESID 44 (T): HA 3.894 3.894 4.061 -0.167 RESID 44 (T): C 175.214 175.214 176.378 -1.164 RESID 44 (T): CA 66.900 66.900 67.160 -0.260 RESID 44 (T): CB 68.920 68.920 68.693 0.227 RESID 44 (T): H 7.959 7.959 8.059 -0.100 RESID 45 (I): N 122.671 122.671 119.555 3.116 RESID 45 (I): HA 3.807 3.807 3.947 -0.140 RESID 45 (I): C 180.273 180.273 177.563 2.710 RESID 45 (I): CA 66.050 66.050 64.619 1.431 RESID 45 (I): CB 38.750 38.750 37.443 1.307 RESID 45 (I): H 8.100 8.100 7.741 0.359 RESID 46 (I): N 123.392 123.392 121.177 2.215 RESID 46 (I): HA 3.525 3.525 4.065 -0.540 RESID 46 (I): C 178.509 178.509 177.375 1.134 RESID 46 (I): CA 65.810 65.810 64.221 1.589 RESID 46 (I): CB 38.110 38.110 38.145 -0.035 RESID 46 (I): H 8.778 8.778 8.104 0.674 RESID 47 (A): N 123.336 123.336 121.381 1.955 RESID 47 (A): HA 4.048 4.048 4.108 -0.060 RESID 47 (A): C 180.114 180.114 178.918 1.196 RESID 47 (A): CA 54.900 54.900 54.651 0.249 RESID 47 (A): CB 18.330 18.330 18.328 0.002 RESID 47 (A): H 8.232 8.232 7.833 0.399 RESID 48 (N): N 114.090 114.090 115.552 -1.462 RESID 48 (N): HA 4.490 4.490 4.763 -0.273 RESID 48 (N): C 177.776 177.776 177.307 0.469 RESID 48 (N): CA 55.070 55.070 55.388 -0.318 RESID 48 (N): CB 38.670 38.670 39.415 -0.745 RESID 48 (N): H 8.464 8.464 7.905 0.559 RESID 49 (T): N 106.742 106.742 109.022 -2.280 RESID 49 (T): HA 4.471 4.471 4.464 0.007 RESID 49 (T): C 176.968 176.968 176.168 0.800 RESID 49 (T): CA 62.550 62.550 63.283 -0.733 RESID 49 (T): CB 72.150 72.150 70.674 1.476 RESID 49 (T): H 8.035 8.035 7.951 0.084 RESID 50 (G): N 112.246 112.246 111.934 0.312 RESID 50 (G): C 174.055 174.055 174.599 -0.544 RESID 50 (G): CA 45.940 45.940 45.445 0.495 RESID 50 (G): H 8.323 8.323 7.759 0.564 RESID 51 (V): N 121.212 121.212 119.702 1.510 RESID 51 (V): HA 3.875 3.875 4.057 -0.182 RESID 51 (V): C 173.120 173.120 175.781 -2.661 RESID 51 (V): CA 61.380 61.380 62.110 -0.730 RESID 51 (V): CB 31.890 31.890 33.441 -1.551 RESID 51 (V): H 7.429 7.429 7.459 -0.030 RESID 52 (E): N 126.158 126.158 126.562 -0.404 RESID 52 (E): HA 4.109 4.109 4.259 -0.150 RESID 52 (E): C 178.190 178.190 177.046 1.144 RESID 52 (E): CA 56.240 56.240 56.956 -0.716 RESID 52 (E): CB 30.190 30.190 29.665 0.526 RESID 52 (E): H 7.881 7.881 8.485 -0.604 RESID 53 (I): N 125.807 125.807 125.387 0.420 RESID 53 (I): HA 3.424 3.424 3.823 -0.399 RESID 53 (I): C 177.425 177.425 176.289 1.136 RESID 53 (I): CA 65.780 65.780 63.316 2.464 RESID 53 (I): CB 37.960 37.960 38.076 -0.116 RESID 53 (I): H 8.430 8.430 8.714 -0.284 RESID 54 (N): N 116.588 116.588 117.675 -1.087 RESID 54 (N): HA 4.456 4.456 4.775 -0.319 RESID 54 (N): C 178.807 178.807 177.184 1.623 RESID 54 (N): CA 55.770 55.770 55.813 -0.043 RESID 54 (N): CB 37.140 37.140 37.099 0.041 RESID 54 (N): H 8.585 8.585 8.560 0.025 RESID 55 (K): N 117.013 117.013 118.129 -1.116 RESID 55 (K): HA 4.102 4.102 4.122 -0.020 RESID 55 (K): C 176.819 176.819 176.936 -0.117 RESID 55 (K): CA 57.560 57.560 58.282 -0.722 RESID 55 (K): CB 32.180 32.180 31.673 0.507 RESID 55 (K): H 7.661 7.661 8.235 -0.574 RESID 56 (L): N 114.768 114.768 117.666 -2.898 RESID 56 (L): HA 3.927 3.927 4.245 -0.318 RESID 56 (L): C 176.702 176.702 176.691 0.011 RESID 56 (L): CA 55.920 55.920 55.135 0.785 RESID 56 (L): CB 42.020 42.020 41.786 0.234 RESID 56 (L): H 7.690 7.690 7.186 0.504 RESID 57 (F): N 114.558 114.558 117.233 -2.675 RESID 57 (F): HA 4.448 4.448 4.683 -0.235 RESID 57 (F): C 176.319 176.319 176.262 0.057 RESID 57 (F): CA 58.470 58.470 58.723 -0.253 RESID 57 (F): CB 40.700 40.700 39.699 1.001 RESID 57 (F): H 7.032 7.032 7.389 -0.357 RESID 58 (N): N 118.674 118.674 121.813 -3.139 RESID 58 (N): HA 4.486 4.486 4.589 -0.103 RESID 58 (N): CA 51.540 51.540 53.702 -2.162 RESID 58 (N): CB 36.910 36.910 39.398 -2.488 RESID 58 (N): H 8.659 8.659 8.494 0.165 RESID 60 (H): HA 4.562 4.562 4.090 0.472 RESID 60 (H): C 176.309 176.309 176.611 -0.302 RESID 60 (H): CA 55.920 55.920 58.089 -2.169 RESID 60 (H): CB 30.890 30.890 29.696 1.194 RESID 61 (G): N 106.925 106.925 109.318 -2.393 RESID 61 (G): CA 45.180 45.180 45.179 0.001 RESID 61 (G): H 7.284 7.284 8.639 -1.355 RESID 63 (K): HA 4.048 4.048 4.028 0.020 RESID 63 (K): C 177.435 177.435 178.570 -1.135 RESID 63 (K): CA 58.300 58.300 59.223 -0.923 RESID 63 (K): CB 31.160 31.160 32.176 -1.016 RESID 64 (Y): N 119.737 119.737 119.898 -0.161 RESID 64 (Y): HA 3.656 3.656 4.083 -0.427 RESID 64 (Y): C 178.339 178.339 176.825 1.514 RESID 64 (Y): CA 61.610 61.610 61.624 -0.014 RESID 64 (Y): CB 38.900 38.900 38.467 0.433 RESID 64 (Y): H 7.644 7.644 8.472 -0.828 RESID 65 (R): N 118.236 118.236 116.050 2.186 RESID 65 (R): HA 4.210 4.210 4.312 -0.102 RESID 65 (R): C 179.816 179.816 177.785 2.031 RESID 65 (R): CA 59.090 59.090 57.477 1.613 RESID 65 (R): CB 30.160 30.160 30.188 -0.028 RESID 65 (R): H 7.358 7.358 7.762 -0.404 RESID 66 (E): N 123.063 123.063 121.366 1.697 RESID 66 (E): HA 3.917 3.917 4.143 -0.226 RESID 66 (E): C 178.626 178.626 178.127 0.499 RESID 66 (E): CA 59.450 59.450 58.861 0.589 RESID 66 (E): CB 29.690 29.690 29.692 -0.002 RESID 66 (E): H 8.789 8.789 7.678 1.111 RESID 67 (L): N 115.817 115.817 116.584 -0.767 RESID 67 (L): HA 4.130 4.130 4.241 -0.111 RESID 67 (L): C 176.171 176.171 176.957 -0.786 RESID 67 (L): CA 54.750 54.750 55.167 -0.417 RESID 67 (L): CB 42.020 42.020 42.592 -0.572 RESID 67 (L): H 7.907 7.907 7.839 0.068 RESID 68 (D): N 118.063 118.063 117.093 0.970 RESID 68 (D): HA 4.414 4.414 4.310 0.104 RESID 68 (D): C 177.521 177.521 176.886 0.635 RESID 68 (D): CA 54.400 54.400 54.653 -0.253 RESID 68 (D): CB 39.640 39.640 39.692 -0.052 RESID 68 (D): H 7.878 7.878 7.811 0.067 RESID 69 (L): N 115.724 115.724 118.557 -2.833 RESID 69 (L): HA 3.439 3.439 3.775 -0.336 RESID 69 (L): C 177.584 177.584 177.883 -0.299 RESID 69 (L): CA 57.480 57.480 57.017 0.463 RESID 69 (L): CB 38.700 38.700 41.185 -2.485 RESID 69 (L): H 7.285 7.285 7.710 -0.425 RESID 70 (K): N 119.751 119.751 119.220 0.531 RESID 70 (K): HA 3.961 3.961 3.644 0.317 RESID 70 (K): C 177.903 177.903 178.133 -0.230 RESID 70 (K): CA 59.480 59.480 58.885 0.596 RESID 70 (K): CB 31.980 31.980 31.690 0.290 RESID 70 (K): H 8.601 8.601 7.562 1.039 RESID 71 (N): N 113.386 113.386 116.013 -2.627 RESID 71 (N): HA 4.726 4.726 4.475 0.251 RESID 71 (N): C 176.808 176.808 176.828 -0.020 RESID 71 (N): CA 54.370 54.370 55.594 -1.224 RESID 71 (N): CB 39.960 39.960 38.660 1.300 RESID 71 (N): H 6.965 6.965 7.707 -0.742 RESID 72 (K): N 118.475 118.475 117.954 0.521 RESID 72 (K): HA 4.149 4.149 4.254 -0.105 RESID 72 (K): C 178.849 178.849 178.064 0.785 RESID 72 (K): CA 57.920 57.920 58.640 -0.720 RESID 72 (K): CB 34.030 34.030 33.049 0.981 RESID 72 (K): H 8.113 8.113 7.495 0.618 RESID 73 (L): N 120.458 120.458 120.429 0.029 RESID 73 (L): HA 3.599 3.599 3.975 -0.376 RESID 73 (L): C 178.126 178.126 178.234 -0.108 RESID 73 (L): CA 58.830 58.830 57.149 1.681 RESID 73 (L): CB 40.900 40.900 41.680 -0.780 RESID 73 (L): H 8.549 8.549 8.089 0.460 RESID 74 (Q): N 112.719 112.719 114.820 -2.101 RESID 74 (Q): HA 4.178 4.178 4.134 0.044 RESID 74 (Q): C 176.883 176.883 176.982 -0.099 RESID 74 (Q): CA 57.250 57.250 57.895 -0.645 RESID 74 (Q): CB 28.430 28.430 28.194 0.236 RESID 74 (Q): H 7.918 7.918 7.779 0.139 RESID 75 (T): N 108.336 108.336 113.594 -5.258 RESID 75 (T): HA 4.410 4.410 4.461 -0.051 RESID 75 (T): C 174.619 174.619 174.804 -0.185 RESID 75 (T): CA 61.760 61.760 62.376 -0.616 RESID 75 (T): CB 69.950 69.950 69.784 0.166 RESID 75 (T): H 7.620 7.620 7.487 0.133 RESID 76 (L): N 122.754 122.754 120.597 2.157 RESID 76 (L): HA 4.488 4.488 4.527 -0.039 RESID 76 (L): C 177.234 177.234 176.194 1.040 RESID 76 (L): CA 54.190 54.190 54.287 -0.097 RESID 76 (L): CB 44.040 44.040 42.171 1.869 RESID 76 (L): H 7.191 7.191 7.709 -0.518 RESID 77 (S): N 119.431 119.431 115.081 4.350 RESID 77 (S): HA 4.465 4.465 4.525 -0.060 RESID 77 (S): C 175.320 175.320 175.667 -0.347 RESID 77 (S): CA 57.360 57.360 57.429 -0.069 RESID 77 (S): CB 65.080 65.080 64.681 0.399 RESID 77 (S): H 9.367 9.367 8.324 1.043 RESID 78 (D): N 122.766 122.766 123.421 -0.655 RESID 78 (D): HA 4.195 4.195 4.352 -0.157 RESID 78 (D): C 178.211 178.211 177.806 0.405 RESID 78 (D): CA 58.470 58.470 58.333 0.137 RESID 78 (D): CB 39.460 39.460 40.932 -1.472 RESID 78 (D): H 9.055 9.055 8.885 0.170 RESID 79 (D): N 117.917 117.917 119.820 -1.903 RESID 79 (D): HA 4.275 4.275 4.340 -0.065 RESID 79 (D): C 179.179 179.179 178.051 1.128 RESID 79 (D): CA 58.000 58.000 57.543 0.457 RESID 79 (D): CB 40.310 40.310 40.859 -0.549 RESID 79 (D): H 8.245 8.245 8.771 -0.526 RESID 80 (E): N 120.229 120.229 118.602 1.627 RESID 80 (E): HA 3.917 3.917 4.278 -0.361 RESID 80 (E): C 180.369 180.369 179.095 1.274 RESID 80 (E): CA 59.300 59.300 58.747 0.553 RESID 80 (E): CB 30.920 30.920 29.611 1.309 RESID 80 (E): H 7.732 7.732 7.687 0.045 RESID 81 (K): N 120.163 120.163 120.316 -0.153 RESID 81 (K): HA 3.846 3.846 4.299 -0.453 RESID 81 (K): C 177.956 177.956 179.104 -1.148 RESID 81 (K): CA 60.940 60.940 59.589 1.351 RESID 81 (K): CB 33.620 33.620 32.517 1.103 RESID 81 (K): H 8.340 8.340 7.541 0.799 RESID 82 (L): N 117.478 117.478 119.481 -2.003 RESID 82 (L): HA 3.673 3.673 3.597 0.076 RESID 82 (L): C 178.870 178.870 178.707 0.163 RESID 82 (L): CA 57.770 57.770 58.086 -0.316 RESID 82 (L): CB 41.750 41.750 41.628 0.122 RESID 82 (L): H 8.161 8.161 7.809 0.352 RESID 83 (E): N 119.824 119.824 118.715 1.109 RESID 83 (E): HA 3.740 3.740 3.990 -0.250 RESID 83 (E): C 179.009 179.009 179.364 -0.355 RESID 83 (E): CA 59.480 59.480 59.356 0.124 RESID 83 (E): CB 29.340 29.340 29.463 -0.123 RESID 83 (E): H 7.999 7.999 7.730 0.269 RESID 84 (L): N 119.684 119.684 120.036 -0.352 RESID 84 (L): HA 3.942 3.942 3.999 -0.057 RESID 84 (L): C 179.264 179.264 179.093 0.171 RESID 84 (L): CA 58.090 58.090 57.860 0.230 RESID 84 (L): CB 42.310 42.310 41.910 0.400 RESID 84 (L): H 7.470 7.470 7.782 -0.312 RESID 85 (L): N 119.086 119.086 118.393 0.693 RESID 85 (L): HA 3.384 3.384 3.721 -0.337 RESID 85 (L): C 176.064 176.064 179.067 -3.003 RESID 85 (L): CA 57.860 57.860 57.198 0.662 RESID 85 (L): CB 42.360 42.360 40.874 1.486 RESID 85 (L): H 7.726 7.726 7.672 0.054 RESID 86 (S): N 105.708 105.708 113.290 -7.582 RESID 86 (S): HA 4.283 4.283 4.753 -0.470 RESID 86 (S): C 176.351 176.351 176.230 0.121 RESID 86 (S): CA 60.380 60.380 60.426 -0.046 RESID 86 (S): CB 64.400 64.400 63.262 1.138 RESID 86 (S): H 7.617 7.617 7.851 -0.234 RESID 87 (S): N 115.392 115.392 116.092 -0.700 RESID 87 (S): HA 4.345 4.345 4.362 -0.017 RESID 87 (S): C 174.534 174.534 174.527 0.007 RESID 87 (S): CA 59.820 59.820 60.390 -0.570 RESID 87 (S): CB 64.340 64.340 63.809 0.531 RESID 87 (S): H 7.644 7.644 7.838 -0.194 RESID 88 (D): N 120.295 120.295 119.309 0.986 RESID 88 (D): HA 4.604 4.604 4.744 -0.140 RESID 88 (D): C 175.618 175.618 175.954 -0.336 RESID 88 (D): CA 54.010 54.010 53.800 0.209 RESID 88 (D): CB 41.020 41.020 43.184 -2.164 RESID 88 (D): H 7.104 7.104 7.568 -0.464 RESID 89 (G): N 111.841 111.841 111.775 0.066 RESID 89 (G): C 176.171 176.171 175.203 0.968 RESID 89 (G): CA 47.680 47.680 46.625 1.055 RESID 89 (G): H 9.325 9.325 8.800 0.525 RESID 90 (M): N 117.877 117.877 117.924 -0.047 RESID 90 (M): HA 4.075 4.075 4.355 -0.280 RESID 90 (M): C 178.456 178.456 178.342 0.114 RESID 90 (M): CA 56.400 56.400 56.368 0.032 RESID 90 (M): CB 30.540 30.540 32.361 -1.821 RESID 90 (M): H 8.593 8.593 7.591 1.002 RESID 91 (L): N 118.027 118.027 118.819 -0.792 RESID 91 (L): HA 4.279 4.279 4.221 0.058 RESID 91 (L): C 176.298 176.298 176.716 -0.418 RESID 91 (L): CA 55.460 55.460 56.180 -0.720 RESID 91 (L): CB 43.130 43.130 41.689 1.441 RESID 91 (L): H 8.224 8.224 7.916 0.308 RESID 92 (V): N 120.960 120.960 117.420 3.540 RESID 92 (V): HA 4.001 4.001 4.212 -0.211 RESID 92 (V): C 175.990 175.990 176.231 -0.241 RESID 92 (V): CA 61.150 61.150 61.870 -0.719 RESID 92 (V): CB 32.270 32.270 32.651 -0.381 RESID 92 (V): H 7.093 7.093 7.150 -0.057 RESID 93 (K): N 130.687 130.687 124.897 5.790 RESID 93 (K): HA 3.706 3.706 4.181 -0.475 RESID 93 (K): C 171.855 171.855 177.031 -5.176 RESID 93 (K): CA 57.920 57.920 56.231 1.689 RESID 93 (K): CB 32.800 32.800 31.336 1.464 RESID 93 (K): H 8.442 8.442 8.121 0.321 RESID 94 (R): N 115.791 115.791 123.772 -7.981 RESID 94 (R): H 7.676 7.676 8.343 -0.667 RESID 95 (P): C 175.108 175.108 175.451 -0.343 RESID 96 (L): N 128.494 128.494 126.246 2.248 RESID 96 (L): HA 4.981 4.981 5.436 -0.455 RESID 96 (L): C 173.216 173.216 174.263 -1.047 RESID 96 (L): CA 54.870 54.870 53.626 1.244 RESID 96 (L): CB 43.660 43.660 46.904 -3.244 RESID 96 (L): H 8.246 8.246 8.520 -0.273 RESID 97 (A): N 131.035 131.035 127.213 3.822 RESID 97 (A): HA 5.870 5.870 5.431 0.439 RESID 97 (A): C 174.938 174.938 175.111 -0.173 RESID 97 (A): CA 49.850 49.850 51.333 -1.483 RESID 97 (A): CB 20.070 20.070 21.798 -1.728 RESID 97 (A): H 8.839 8.839 8.979 -0.140 RESID 98 (V): N 119.830 119.830 124.731 -4.901 RESID 98 (V): HA 5.556 5.556 5.322 0.234 RESID 98 (V): C 173.896 173.896 173.750 0.146 RESID 98 (V): CA 59.270 59.270 59.624 -0.354 RESID 98 (V): CB 35.970 35.970 35.720 0.250 RESID 98 (V): H 8.824 8.824 8.921 -0.097 RESID 99 (M): N 127.537 127.537 127.412 0.125 RESID 99 (M): HA 4.430 4.430 4.958 -0.528 RESID 99 (M): CA 56.710 56.710 54.488 2.222 RESID 99 (M): CB 31.050 31.050 33.021 -1.971 RESID 99 (M): H 8.873 8.873 9.223 -0.350 RESID 100 (G): C 173.024 173.024 174.505 -1.481 RESID 100 (G): CA 47.970 47.970 47.180 0.790 RESID 101 (D): N 124.308 124.308 124.420 -0.112 RESID 101 (D): HA 4.199 4.199 4.695 -0.496 RESID 101 (D): C 175.172 175.172 176.088 -0.916 RESID 101 (D): CA 53.310 53.310 53.477 -0.167 RESID 101 (D): CB 40.170 40.170 40.990 -0.820 RESID 101 (D): H 8.257 8.257 8.342 -0.085 RESID 102 (K): N 121.002 121.002 119.883 1.119 RESID 102 (K): HA 4.406 4.406 4.734 -0.328 RESID 102 (K): C 174.257 174.257 174.017 0.240 RESID 102 (K): CA 55.370 55.370 55.008 0.361 RESID 102 (K): CB 36.230 36.230 35.446 0.784 RESID 102 (K): H 8.108 8.108 8.041 0.067 RESID 103 (I): N 118.488 118.488 122.101 -3.613 RESID 103 (I): HA 5.859 5.859 5.343 0.516 RESID 103 (I): C 173.652 173.652 174.308 -0.656 RESID 103 (I): CA 58.620 58.620 59.750 -1.130 RESID 103 (I): CB 42.250 42.250 42.323 -0.073 RESID 103 (I): H 8.038 8.038 8.241 -0.203 RESID 104 (T): N 115.441 115.441 118.587 -3.146 RESID 104 (T): HA 4.524 4.524 4.694 -0.170 RESID 104 (T): C 173.503 173.503 172.787 0.716 RESID 104 (T): CA 60.660 60.660 60.685 -0.025 RESID 104 (T): CB 72.460 72.460 71.653 0.807 RESID 104 (T): H 9.360 9.360 9.141 0.219 RESID 105 (L): N 123.352 123.352 127.062 -3.710 RESID 105 (L): HA 5.023 5.023 4.863 0.160 RESID 105 (L): C 178.860 178.860 178.403 0.457 RESID 105 (L): CA 53.040 53.040 54.533 -1.493 RESID 105 (L): CB 44.290 44.290 42.990 1.300 RESID 105 (L): H 8.857 8.857 8.604 0.253 RESID 106 (G): N 108.363 108.363 113.811 -5.448 RESID 106 (G): C 172.100 172.100 173.021 -0.921 RESID 106 (G): CA 44.870 44.870 45.097 -0.227 RESID 106 (G): H 8.241 8.241 8.579 -0.338 RESID 107 (F): HA 4.688 4.688 4.920 -0.232 RESID 107 (F): CA 58.000 58.000 56.044 1.956 RESID 107 (F): CB 41.620 41.620 39.103 2.517 RESID 108 (K): N 129.677 129.677 128.367 1.310 RESID 108 (K): HA 3.902 3.902 3.853 0.049 RESID 108 (K): CA 54.650 54.650 54.691 -0.042 RESID 108 (K): CB 34.130 34.130 34.752 -0.622 RESID 108 (K): H 7.351 7.351 7.490 -0.139 RESID 109 (E): HA 2.960 2.960 3.351 -0.391 RESID 109 (E): C 177.255 177.255 177.527 -0.272 RESID 109 (E): CA 60.840 60.840 59.361 1.479 RESID 109 (E): CB 29.300 29.300 29.595 -0.295 RESID 110 (D): N 115.831 115.831 118.777 -2.946 RESID 110 (D): HA 4.157 4.157 4.253 -0.096 RESID 110 (D): C 178.456 178.456 178.417 0.039 RESID 110 (D): CA 56.910 56.910 57.482 -0.572 RESID 110 (D): CB 39.210 39.210 40.287 -1.077 RESID 110 (D): H 8.654 8.654 8.132 0.522 RESID 111 (Q): N 119.458 119.458 116.935 2.523 RESID 111 (Q): HA 4.081 4.081 3.905 0.176 RESID 111 (Q): C 179.189 179.189 178.409 0.780 RESID 111 (Q): CA 58.140 58.140 58.374 -0.234 RESID 111 (Q): CB 28.850 28.850 28.034 0.817 RESID 111 (Q): H 6.993 6.993 8.231 -1.238 RESID 112 (Y): N 124.973 124.973 118.947 6.026 RESID 112 (Y): HA 3.927 3.927 4.056 -0.129 RESID 112 (Y): C 178.254 178.254 177.835 0.419 RESID 112 (Y): CA 62.690 62.690 59.835 2.855 RESID 112 (Y): CB 36.660 36.660 37.536 -0.876 RESID 112 (Y): H 8.289 8.289 7.729 0.560 RESID 113 (K): N 118.329 118.329 119.184 -0.855 RESID 113 (K): HA 3.913 3.913 4.151 -0.238 RESID 113 (K): C 178.296 178.296 178.225 0.071 RESID 113 (K): CA 60.080 60.080 58.736 1.344 RESID 113 (K): CB 32.810 32.810 31.929 0.881 RESID 113 (K): H 8.310 8.310 8.061 0.249 RESID 114 (E): N 115.605 115.605 118.856 -3.251 RESID 114 (E): HA 3.896 3.896 4.174 -0.278 RESID 114 (E): C 177.308 177.308 177.514 -0.206 RESID 114 (E): CA 58.310 58.310 58.708 -0.398 RESID 114 (E): CB 30.140 30.140 29.898 0.242 RESID 114 (E): H 7.603 7.603 7.819 -0.216 RESID 115 (T): N 112.256 112.256 113.113 -0.857 RESID 115 (T): HA 3.666 3.666 4.187 -0.521 RESID 115 (T): C 174.672 174.672 175.648 -0.976 RESID 115 (T): CA 65.710 65.710 64.112 1.598 RESID 115 (T): CB 68.700 68.700 69.317 -0.617 RESID 115 (T): H 7.591 7.591 7.617 -0.026 RESID 116 (W): N 116.495 116.495 121.421 -4.926 RESID 116 (W): HA 5.303 5.303 4.599 0.704 RESID 116 (W): C 176.553 176.553 176.647 -0.094 RESID 116 (W): CA 55.620 55.620 57.682 -2.062 RESID 116 (W): CB 31.430 31.430 30.237 1.193 RESID 116 (W): H 7.661 7.661 7.651 0.010 RESID 117 (L): N 116.588 116.588 119.112 -2.524 RESID 117 (L): HA 4.602 4.602 4.477 0.125 RESID 117 (L): C 175.788 175.788 177.819 -2.031 RESID 117 (L): CA 53.860 53.860 54.222 -0.362 RESID 117 (L): CB 40.880 40.880 42.225 -1.345 RESID 117 (L): H 6.922 6.922 7.725 -0.803 N HA C CA CB H RESID 3 (K): 1.799 -0.076 -2.161 2.513 1.768 -0.234 RESID 4 (F): 1.024 0.009 -1.388 0.902 3.279 0.219 RESID 5 (Y): -2.301 -0.127 0.770 0.330 -0.496 0.631 RESID 6 (Q): -2.152 -0.645 -1.811 0.205 -2.668 0.230 RESID 7 (Y): -3.341 -0.127 ----- -2.498 1.595 -0.959 RESID 12 (T): ----- -0.193 -0.784 0.185 0.431 ----- RESID 13 (C): -3.382 -0.175 -1.886 0.405 5.960 0.564 RESID 14 (K): -0.149 -0.070 0.266 0.728 0.702 0.077 RESID 15 (K): -0.204 -0.266 -0.885 0.390 0.980 -0.419 RESID 16 (A): 1.816 -1.061 -1.214 -0.455 1.160 -0.579 RESID 17 (A): -0.269 0.053 -0.497 0.215 -0.824 0.091 RESID 18 (K): -3.807 -0.067 0.192 0.093 -0.005 -0.174 RESID 19 (F): 1.007 -0.037 -0.202 0.121 -0.185 -0.243 RESID 20 (L): -0.678 0.225 1.378 0.171 -0.574 -0.184 RESID 21 (D): 0.101 0.085 1.083 0.354 -0.331 0.867 RESID 22 (E): 2.526 -0.315 0.528 0.559 -0.769 0.689 RESID 23 (Y): -1.359 -0.249 0.258 0.978 0.669 -0.133 RESID 24 (G): 2.577 ----- -0.393 1.411 ----- 0.338 RESID 25 (V): 2.261 -0.092 0.515 -0.202 0.704 0.435 RESID 26 (S): 2.300 -0.141 0.702 0.765 -0.535 0.110 RESID 27 (Y): 0.721 -0.156 -1.212 0.181 -0.538 0.067 RESID 28 (E): 2.243 -0.057 ----- -0.431 -0.254 0.212 RESID 29 (P): ----- 0.790 1.014 -1.323 0.609 ----- RESID 30 (I): 7.397 -0.306 0.894 2.027 1.482 1.095 RESID 31 (D): 5.919 -0.446 -0.797 -0.879 0.467 0.504 RESID 32 (I): 3.399 -0.217 -2.268 -0.049 1.730 0.512 RESID 33 (V): 4.040 -0.328 -0.881 1.030 0.901 0.430 RESID 34 (Q): 1.199 -0.167 0.629 -0.499 0.577 0.283 RESID 35 (H): 0.204 0.084 -0.114 -0.585 -1.197 0.537 RESID 36 (T): -0.590 -0.468 ----- 0.527 1.544 -0.298 RESID 37 (P): ----- -0.039 -1.531 0.353 -1.977 ----- RESID 38 (T): -2.314 -0.081 -0.815 0.175 1.102 0.457 RESID 39 (I): -0.353 -0.195 -0.483 1.774 0.416 0.184 RESID 40 (N): -1.791 -0.001 1.294 -0.324 -0.236 -0.310 RESID 41 (E): 2.099 -0.103 1.056 0.559 0.776 0.259 RESID 42 (F): -0.351 0.038 0.974 1.244 0.575 0.510 RESID 43 (K): 1.146 -0.170 0.959 1.351 0.296 0.581 RESID 44 (T): 0.945 -0.167 -1.164 -0.260 0.227 -0.100 RESID 45 (I): 3.116 -0.140 2.710 1.431 1.307 0.359 RESID 46 (I): 2.215 -0.540 1.134 1.589 -0.035 0.674 RESID 47 (A): 1.955 -0.060 1.196 0.249 0.002 0.399 RESID 48 (N): -1.462 -0.273 0.469 -0.318 -0.745 0.559 RESID 49 (T): -2.280 0.007 0.800 -0.733 1.476 0.084 RESID 50 (G): 0.312 ----- -0.544 0.495 ----- 0.564 RESID 51 (V): 1.510 -0.182 -2.661 -0.730 -1.551 -0.030 RESID 52 (E): -0.404 -0.150 1.144 -0.716 0.526 -0.604 RESID 53 (I): 0.420 -0.399 1.136 2.464 -0.116 -0.284 RESID 54 (N): -1.087 -0.319 1.623 -0.043 0.041 0.025 RESID 55 (K): -1.116 -0.020 -0.117 -0.722 0.507 -0.574 RESID 56 (L): -2.898 -0.318 0.011 0.785 0.234 0.504 RESID 57 (F): -2.675 -0.235 0.057 -0.253 1.001 -0.357 RESID 58 (N): -3.139 -0.103 ----- -2.162 -2.488 0.165 RESID 60 (H): ----- 0.472 -0.302 -2.169 1.194 ----- RESID 61 (G): -2.393 ----- ----- 0.001 ----- -1.355 RESID 63 (K): ----- 0.020 -1.135 -0.923 -1.016 ----- RESID 64 (Y): -0.161 -0.427 1.514 -0.014 0.433 -0.828 RESID 65 (R): 2.186 -0.102 2.031 1.613 -0.028 -0.404 RESID 66 (E): 1.697 -0.226 0.499 0.589 -0.002 1.111 RESID 67 (L): -0.767 -0.111 -0.786 -0.417 -0.572 0.068 RESID 68 (D): 0.970 0.104 0.635 -0.253 -0.052 0.067 RESID 69 (L): -2.833 -0.336 -0.299 0.463 -2.485 -0.425 RESID 70 (K): 0.531 0.317 -0.230 0.596 0.290 1.039 RESID 71 (N): -2.627 0.251 -0.020 -1.224 1.300 -0.742 RESID 72 (K): 0.521 -0.105 0.785 -0.720 0.981 0.618 RESID 73 (L): 0.029 -0.376 -0.108 1.681 -0.780 0.460 RESID 74 (Q): -2.101 0.044 -0.099 -0.645 0.236 0.139 RESID 75 (T): -5.258 -0.051 -0.185 -0.616 0.166 0.133 RESID 76 (L): 2.157 -0.039 1.040 -0.097 1.869 -0.518 RESID 77 (S): 4.350 -0.060 -0.347 -0.069 0.399 1.043 RESID 78 (D): -0.655 -0.157 0.405 0.137 -1.472 0.170 RESID 79 (D): -1.903 -0.065 1.128 0.457 -0.549 -0.526 RESID 80 (E): 1.627 -0.361 1.274 0.553 1.309 0.045 RESID 81 (K): -0.153 -0.453 -1.148 1.351 1.103 0.799 RESID 82 (L): -2.003 0.076 0.163 -0.316 0.122 0.352 RESID 83 (E): 1.109 -0.250 -0.355 0.124 -0.123 0.269 RESID 84 (L): -0.352 -0.057 0.171 0.230 0.400 -0.312 RESID 85 (L): 0.693 -0.337 -3.003 0.662 1.486 0.054 RESID 86 (S): -7.582 -0.470 0.121 -0.046 1.138 -0.234 RESID 87 (S): -0.700 -0.017 0.007 -0.570 0.531 -0.194 RESID 88 (D): 0.986 -0.140 -0.336 0.209 -2.164 -0.464 RESID 89 (G): 0.066 ----- 0.968 1.055 ----- 0.525 RESID 90 (M): -0.047 -0.280 0.114 0.032 -1.821 1.002 RESID 91 (L): -0.792 0.058 -0.418 -0.720 1.441 0.308 RESID 92 (V): 3.540 -0.211 -0.241 -0.719 -0.381 -0.057 RESID 93 (K): 5.790 -0.475 -5.176 1.689 1.464 0.321 RESID 94 (R): -7.981 ----- ----- ----- ----- -0.667 RESID 95 (P): ----- ----- -0.343 ----- ----- ----- RESID 96 (L): 2.248 -0.455 -1.047 1.244 -3.244 -0.273 RESID 97 (A): 3.822 0.439 -0.173 -1.483 -1.728 -0.140 RESID 98 (V): -4.901 0.234 0.146 -0.354 0.250 -0.097 RESID 99 (M): 0.125 -0.528 ----- 2.222 -1.971 -0.350 RESID 100 (G): ----- ----- -1.481 0.790 ----- ----- RESID 101 (D): -0.112 -0.496 -0.916 -0.167 -0.820 -0.085 RESID 102 (K): 1.119 -0.328 0.240 0.361 0.784 0.067 RESID 103 (I): -3.613 0.516 -0.656 -1.130 -0.073 -0.203 RESID 104 (T): -3.146 -0.170 0.716 -0.025 0.807 0.219 RESID 105 (L): -3.710 0.160 0.457 -1.493 1.300 0.253 RESID 106 (G): -5.448 ----- -0.921 -0.227 ----- -0.338 RESID 107 (F): ----- -0.232 ----- 1.956 2.517 ----- RESID 108 (K): 1.310 0.049 ----- -0.042 -0.622 -0.139 RESID 109 (E): ----- -0.391 -0.272 1.479 -0.295 ----- RESID 110 (D): -2.946 -0.096 0.039 -0.572 -1.077 0.522 RESID 111 (Q): 2.523 0.176 0.780 -0.234 0.817 -1.238 RESID 112 (Y): 6.026 -0.129 0.419 2.855 -0.876 0.560 RESID 113 (K): -0.855 -0.238 0.071 1.344 0.881 0.249 RESID 114 (E): -3.251 -0.278 -0.206 -0.398 0.242 -0.216 RESID 115 (T): -0.857 -0.521 -0.976 1.598 -0.617 -0.026 RESID 116 (W): -4.926 0.704 -0.094 -2.062 1.193 0.010 RESID 117 (L): -2.524 0.125 -2.031 -0.362 -1.345 -0.803 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 101 Average Difference: 0.120 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 114 Average Difference: 0.097 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 101 Average Difference: 0.105 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 108 Average Difference: -0.200 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 102 Average Difference: -0.202 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 101 Average Difference: -0.068 +/- 0.495 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.388 1.960 RESID 2 (I): HA 3.576 3.576 3.694 -0.118 RESID 2 (I): C 175.884 175.884 176.156 -0.272 RESID 2 (I): CA 62.790 62.790 62.107 0.683 RESID 2 (I): CB 40.400 40.400 36.583 3.817 RESID 2 (I): H 7.539 7.539 8.058 -0.519 RESID 3 (K): N 128.600 128.600 128.160 0.440 RESID 3 (K): HA 4.335 4.335 4.029 0.306 RESID 3 (K): C 173.322 173.322 175.867 -2.545 RESID 3 (K): CA 56.630 56.630 54.941 1.689 RESID 3 (K): CB 32.800 32.800 30.331 2.469 RESID 3 (K): H 8.524 8.524 8.364 0.160 RESID 4 (F): N 128.560 128.560 127.143 1.417 RESID 4 (F): HA 4.835 4.835 4.696 0.139 RESID 4 (F): C 172.546 172.546 173.929 -1.383 RESID 4 (F): CA 56.570 56.570 55.554 1.016 RESID 4 (F): CB 42.600 42.600 38.556 4.045 RESID 4 (F): H 8.412 8.412 7.921 0.491 RESID 5 (Y): N 125.785 125.785 126.938 -1.153 RESID 5 (Y): HA 5.126 5.126 5.145 -0.019 RESID 5 (Y): C 175.852 175.852 175.253 0.599 RESID 5 (Y): CA 57.980 57.980 58.241 -0.261 RESID 5 (Y): CB 38.550 38.550 39.066 -0.516 RESID 5 (Y): H 9.313 9.313 8.440 0.873 RESID 6 (Q): N 117.436 117.436 119.853 -2.417 RESID 6 (Q): HA 4.622 4.622 5.067 -0.445 RESID 6 (Q): C 171.951 171.951 173.795 -1.844 RESID 6 (Q): CA 53.430 53.430 53.932 -0.502 RESID 6 (Q): CB 30.490 30.490 31.704 -1.214 RESID 6 (Q): H 9.110 9.110 8.774 0.336 RESID 7 (Y): N 116.309 116.309 120.942 -4.633 RESID 7 (Y): HA 4.953 4.953 5.086 -0.133 RESID 7 (Y): CA 56.130 56.130 57.865 -1.735 RESID 7 (Y): CB 42.860 42.860 39.551 3.309 RESID 7 (Y): H 7.075 7.075 8.438 -1.363 RESID 12 (T): HA 3.868 3.868 3.864 0.004 RESID 12 (T): C 176.203 176.203 175.521 0.682 RESID 12 (T): CA 65.930 65.930 65.494 0.436 RESID 12 (T): CB 68.630 68.630 69.305 -0.675 RESID 13 (C): N 116.721 116.721 120.945 -4.224 RESID 13 (C): HA 4.231 4.231 4.192 0.039 RESID 13 (C): C 174.938 174.938 176.326 -1.388 RESID 13 (C): CA 63.790 63.790 62.942 0.848 RESID 13 (C): CB 33.590 33.590 27.868 5.722 RESID 13 (C): H 8.441 8.441 8.419 0.022 RESID 14 (K): N 119.429 119.429 118.911 0.518 RESID 14 (K): HA 4.037 4.037 4.116 -0.079 RESID 14 (K): C 179.370 179.370 179.151 0.219 RESID 14 (K): CA 59.150 59.150 58.838 0.312 RESID 14 (K): CB 32.270 32.270 31.879 0.391 RESID 14 (K): H 7.805 7.805 7.709 0.096 RESID 15 (K): N 119.379 119.379 119.788 -0.409 RESID 15 (K): HA 3.677 3.677 4.207 -0.530 RESID 15 (K): C 177.999 177.999 178.983 -0.984 RESID 15 (K): CA 59.270 59.270 59.231 0.039 RESID 15 (K): CB 32.630 32.630 32.421 0.209 RESID 15 (K): H 7.612 7.612 7.564 0.048 RESID 16 (A): N 122.940 122.940 121.989 0.951 RESID 16 (A): HA 2.906 2.906 4.212 -1.306 RESID 16 (A): C 177.999 177.999 179.240 -1.241 RESID 16 (A): CA 54.370 54.370 55.067 -0.697 RESID 16 (A): CB 19.270 19.270 18.263 1.007 RESID 16 (A): H 7.346 7.346 8.224 -0.878 RESID 17 (A): N 120.093 120.093 120.337 -0.244 RESID 17 (A): HA 2.965 2.965 2.922 0.043 RESID 17 (A): C 178.466 178.466 178.753 -0.287 RESID 17 (A): CA 54.870 54.870 54.529 0.341 RESID 17 (A): CB 17.270 17.270 18.080 -0.810 RESID 17 (A): H 7.959 7.959 8.067 -0.108 RESID 18 (K): N 115.894 115.894 119.714 -3.820 RESID 18 (K): HA 3.965 3.965 4.054 -0.089 RESID 18 (K): C 178.647 178.647 178.552 0.095 RESID 18 (K): CA 58.910 58.910 58.953 -0.043 RESID 18 (K): CB 32.180 32.180 32.136 0.044 RESID 18 (K): H 7.565 7.565 7.741 -0.176 RESID 19 (F): N 120.854 120.854 120.701 0.153 RESID 19 (F): HA 4.239 4.239 4.277 -0.038 RESID 19 (F): C 176.925 176.925 177.678 -0.753 RESID 19 (F): CA 61.730 61.730 61.100 0.630 RESID 19 (F): CB 39.140 39.140 38.822 0.319 RESID 19 (F): H 7.496 7.496 8.034 -0.538 RESID 20 (L): N 118.913 118.913 117.952 0.961 RESID 20 (L): HA 3.898 3.898 3.595 0.303 RESID 20 (L): C 179.657 179.657 178.333 1.324 RESID 20 (L): CA 58.330 58.330 57.455 0.876 RESID 20 (L): CB 40.460 40.460 40.962 -0.502 RESID 20 (L): H 8.012 8.012 7.677 0.335 RESID 21 (D): N 118.448 118.448 119.209 -0.761 RESID 21 (D): HA 4.456 4.456 4.492 -0.036 RESID 21 (D): C 180.358 180.358 178.374 1.984 RESID 21 (D): CA 57.680 57.680 57.387 0.293 RESID 21 (D): CB 40.520 40.520 41.136 -0.616 RESID 21 (D): H 8.814 8.814 7.987 0.827 RESID 22 (E): N 122.661 122.661 118.969 3.692 RESID 22 (E): HA 3.742 3.742 4.095 -0.353 RESID 22 (E): C 178.371 178.371 178.340 0.031 RESID 22 (E): CA 59.240 59.240 58.700 0.541 RESID 22 (E): CB 28.780 28.780 29.838 -1.058 RESID 22 (E): H 8.544 8.544 7.849 0.695 RESID 23 (Y): N 114.768 114.768 116.613 -1.845 RESID 23 (Y): HA 4.250 4.250 4.398 -0.148 RESID 23 (Y): C 175.724 175.724 175.670 0.054 RESID 23 (Y): CA 59.070 59.070 58.335 0.735 RESID 23 (Y): CB 39.020 39.020 38.550 0.470 RESID 23 (Y): H 7.522 7.522 7.872 -0.350 RESID 24 (G): N 110.449 110.449 108.657 1.792 RESID 24 (G): C 174.534 174.534 174.566 -0.032 RESID 24 (G): CA 47.120 47.120 45.438 1.682 RESID 24 (G): H 7.792 7.792 7.354 0.438 RESID 25 (V): N 122.714 122.714 120.035 2.679 RESID 25 (V): HA 3.959 3.959 4.142 -0.183 RESID 25 (V): C 176.266 176.266 176.057 0.209 RESID 25 (V): CA 62.000 62.000 61.578 0.423 RESID 25 (V): CB 32.480 32.480 32.775 -0.295 RESID 25 (V): H 8.393 8.393 7.925 0.468 RESID 26 (S): N 123.498 123.498 124.583 -1.085 RESID 26 (S): HA 4.351 4.351 4.390 -0.039 RESID 26 (S): C 173.513 173.513 173.436 0.077 RESID 26 (S): CA 59.040 59.040 58.941 0.099 RESID 26 (S): CB 63.530 63.530 62.375 1.155 RESID 26 (S): H 8.559 8.559 8.695 -0.136 RESID 27 (Y): N 119.756 119.756 121.813 -2.057 RESID 27 (Y): HA 4.983 4.983 4.879 0.104 RESID 27 (Y): C 172.355 172.355 174.630 -2.275 RESID 27 (Y): CA 55.750 55.750 54.639 1.111 RESID 27 (Y): CB 40.730 40.730 40.812 -0.082 RESID 27 (Y): H 7.838 7.838 7.876 -0.038 RESID 28 (E): N 123.126 123.126 120.702 2.424 RESID 28 (E): HA 4.728 4.728 4.674 0.054 RESID 28 (E): CA 51.420 51.420 52.140 -0.720 RESID 28 (E): CB 31.790 31.790 30.965 0.825 RESID 28 (E): H 9.006 9.006 8.823 0.183 RESID 29 (P): HA 5.619 5.619 4.977 0.642 RESID 29 (P): C 177.276 177.276 176.130 1.146 RESID 29 (P): CA 61.820 61.820 62.698 -0.878 RESID 29 (P): CB 31.890 31.890 30.945 0.945 RESID 30 (I): N 127.043 127.043 118.315 8.728 RESID 30 (I): HA 4.104 4.104 4.262 -0.158 RESID 30 (I): C 174.948 174.948 174.300 0.648 RESID 30 (I): CA 60.360 60.360 58.380 1.980 RESID 30 (I): CB 42.210 42.210 40.350 1.860 RESID 30 (I): H 9.148 9.148 8.007 1.141 RESID 31 (D): N 128.946 128.946 122.654 6.292 RESID 31 (D): HA 4.892 4.892 5.326 -0.434 RESID 31 (D): C 176.373 176.373 177.489 -1.116 RESID 31 (D): CA 54.600 54.600 55.844 -1.244 RESID 31 (D): CB 42.920 42.920 42.192 0.728 RESID 31 (D): H 9.092 9.092 8.648 0.444 RESID 32 (I): N 127.576 127.576 126.553 1.023 RESID 32 (I): HA 4.092 4.092 4.239 -0.147 RESID 32 (I): C 174.013 174.013 176.507 -2.494 RESID 32 (I): CA 62.520 62.520 63.036 -0.516 RESID 32 (I): CB 40.750 40.750 38.902 1.848 RESID 32 (I): H 9.362 9.362 8.876 0.486 RESID 33 (V): N 123.498 123.498 118.858 4.640 RESID 33 (V): HA 3.643 3.643 3.878 -0.235 RESID 33 (V): C 176.819 176.819 177.680 -0.861 RESID 33 (V): CA 65.050 65.050 64.152 0.898 RESID 33 (V): CB 31.970 31.970 31.301 0.669 RESID 33 (V): H 8.445 8.445 8.190 0.255 RESID 34 (Q): N 119.897 119.897 118.897 1.000 RESID 34 (Q): HA 3.953 3.953 4.146 -0.193 RESID 34 (Q): C 176.734 176.734 176.586 0.148 RESID 34 (Q): CA 57.540 57.540 58.139 -0.599 RESID 34 (Q): CB 29.860 29.860 29.080 0.780 RESID 34 (Q): H 8.650 8.650 8.491 0.159 RESID 35 (H): N 118.090 118.090 119.335 -1.245 RESID 35 (H): HA 4.964 4.964 4.849 0.115 RESID 35 (H): C 173.758 173.758 174.052 -0.294 RESID 35 (H): CA 53.660 53.660 54.124 -0.464 RESID 35 (H): CB 29.190 29.190 29.592 -0.402 RESID 35 (H): H 8.178 8.178 7.836 0.342 RESID 36 (T): N 118.794 118.794 118.692 0.102 RESID 36 (T): HA 4.142 4.142 4.657 -0.515 RESID 36 (T): CA 62.080 62.080 60.853 1.227 RESID 36 (T): CB 70.180 70.180 68.950 1.230 RESID 36 (T): H 7.468 7.468 7.858 -0.390 RESID 37 (P): HA 4.275 4.275 4.453 -0.178 RESID 37 (P): C 174.970 174.970 176.046 -1.076 RESID 37 (P): CA 62.970 62.970 62.400 0.570 RESID 37 (P): CB 29.430 29.430 31.718 -2.288 RESID 38 (T): N 111.512 111.512 113.675 -2.163 RESID 38 (T): HA 4.298 4.298 4.402 -0.104 RESID 38 (T): C 175.756 175.756 176.386 -0.630 RESID 38 (T): CA 60.700 60.700 61.547 -0.847 RESID 38 (T): CB 71.560 71.560 70.038 1.522 RESID 38 (T): H 8.220 8.220 7.920 0.300 RESID 39 (I): N 119.950 119.950 120.829 -0.879 RESID 39 (I): HA 3.677 3.677 3.833 -0.156 RESID 39 (I): C 177.871 177.871 178.001 -0.130 RESID 39 (I): CA 67.100 67.100 65.225 1.875 RESID 39 (I): CB 38.140 38.140 37.752 0.388 RESID 39 (I): H 8.763 8.763 8.620 0.143 RESID 40 (N): N 116.189 116.189 117.536 -1.347 RESID 40 (N): HA 4.349 4.349 4.447 -0.098 RESID 40 (N): C 178.445 178.445 177.752 0.693 RESID 40 (N): CA 56.330 56.330 56.458 -0.128 RESID 40 (N): CB 37.940 37.940 37.992 -0.052 RESID 40 (N): H 8.180 8.180 7.960 0.220 RESID 41 (E): N 121.970 121.970 120.596 1.374 RESID 41 (E): HA 3.915 3.915 4.098 -0.183 RESID 41 (E): C 180.093 180.093 178.856 1.237 RESID 41 (E): CA 59.590 59.590 58.857 0.733 RESID 41 (E): CB 29.750 29.750 29.057 0.693 RESID 41 (E): H 7.782 7.782 7.916 -0.134 RESID 42 (F): N 118.929 118.929 119.420 -0.491 RESID 42 (F): HA 4.170 4.170 4.147 0.023 RESID 42 (F): C 178.488 178.488 177.475 1.013 RESID 42 (F): CA 63.020 63.020 61.899 1.121 RESID 42 (F): CB 39.230 39.230 38.657 0.573 RESID 42 (F): H 8.776 8.776 8.420 0.356 RESID 43 (K): N 118.820 118.820 118.008 0.812 RESID 43 (K): HA 3.795 3.795 3.972 -0.177 RESID 43 (K): C 179.816 179.816 178.957 0.859 RESID 43 (K): CA 61.150 61.150 59.782 1.368 RESID 43 (K): CB 32.240 32.240 31.839 0.401 RESID 43 (K): H 8.775 8.775 8.221 0.554 RESID 44 (T): N 118.754 118.754 117.734 1.020 RESID 44 (T): HA 3.894 3.894 4.053 -0.159 RESID 44 (T): C 175.214 175.214 176.512 -1.298 RESID 44 (T): CA 66.900 66.900 66.825 0.075 RESID 44 (T): CB 68.920 68.920 68.927 -0.007 RESID 44 (T): H 7.959 7.959 7.929 0.030 RESID 45 (I): N 122.671 122.671 120.092 2.579 RESID 45 (I): HA 3.807 3.807 3.819 -0.012 RESID 45 (I): C 180.273 180.273 177.727 2.546 RESID 45 (I): CA 66.050 66.050 64.979 1.071 RESID 45 (I): CB 38.750 38.750 37.489 1.260 RESID 45 (I): H 8.100 8.100 7.770 0.330 RESID 46 (I): N 123.392 123.392 121.040 2.352 RESID 46 (I): HA 3.525 3.525 3.977 -0.452 RESID 46 (I): C 178.509 178.509 178.633 -0.124 RESID 46 (I): CA 65.810 65.810 64.685 1.125 RESID 46 (I): CB 38.110 38.110 37.829 0.281 RESID 46 (I): H 8.778 8.778 8.318 0.460 RESID 47 (A): N 123.336 123.336 122.928 0.408 RESID 47 (A): HA 4.048 4.048 4.059 -0.011 RESID 47 (A): C 180.114 180.114 178.999 1.115 RESID 47 (A): CA 54.900 54.900 55.087 -0.187 RESID 47 (A): CB 18.330 18.330 18.225 0.105 RESID 47 (A): H 8.232 8.232 7.769 0.463 RESID 48 (N): N 114.090 114.090 115.933 -1.843 RESID 48 (N): HA 4.490 4.490 4.707 -0.217 RESID 48 (N): C 177.776 177.776 178.436 -0.660 RESID 48 (N): CA 55.070 55.070 55.660 -0.590 RESID 48 (N): CB 38.670 38.670 39.282 -0.612 RESID 48 (N): H 8.464 8.464 7.955 0.509 RESID 49 (T): N 106.742 106.742 110.654 -3.912 RESID 49 (T): HA 4.471 4.471 4.453 0.018 RESID 49 (T): C 176.968 176.968 176.077 0.891 RESID 49 (T): CA 62.550 62.550 63.771 -1.221 RESID 49 (T): CB 72.150 72.150 70.019 2.131 RESID 49 (T): H 8.035 8.035 8.248 -0.213 RESID 50 (G): N 112.246 112.246 111.606 0.640 RESID 50 (G): C 174.055 174.055 174.468 -0.413 RESID 50 (G): CA 45.940 45.940 45.259 0.681 RESID 50 (G): H 8.323 8.323 7.880 0.443 RESID 51 (V): N 121.212 121.212 119.101 2.111 RESID 51 (V): HA 3.875 3.875 4.129 -0.254 RESID 51 (V): C 173.120 173.120 175.500 -2.380 RESID 51 (V): CA 61.380 61.380 61.424 -0.044 RESID 51 (V): CB 31.890 31.890 33.214 -1.324 RESID 51 (V): H 7.429 7.429 7.459 -0.030 RESID 52 (E): N 126.158 126.158 126.257 -0.099 RESID 52 (E): HA 4.109 4.109 4.268 -0.159 RESID 52 (E): C 178.190 178.190 176.841 1.349 RESID 52 (E): CA 56.240 56.240 56.951 -0.711 RESID 52 (E): CB 30.190 30.190 29.803 0.387 RESID 52 (E): H 7.881 7.881 8.538 -0.657 RESID 53 (I): N 125.807 125.807 124.205 1.602 RESID 53 (I): HA 3.424 3.424 3.828 -0.404 RESID 53 (I): C 177.425 177.425 176.192 1.233 RESID 53 (I): CA 65.780 65.780 63.527 2.253 RESID 53 (I): CB 37.960 37.960 38.026 -0.066 RESID 53 (I): H 8.430 8.430 8.671 -0.241 RESID 54 (N): N 116.588 116.588 117.024 -0.436 RESID 54 (N): HA 4.456 4.456 4.758 -0.302 RESID 54 (N): C 178.807 178.807 177.023 1.784 RESID 54 (N): CA 55.770 55.770 55.743 0.027 RESID 54 (N): CB 37.140 37.140 37.673 -0.533 RESID 54 (N): H 8.585 8.585 8.529 0.056 RESID 55 (K): N 117.013 117.013 118.446 -1.433 RESID 55 (K): HA 4.102 4.102 4.166 -0.064 RESID 55 (K): C 176.819 176.819 177.137 -0.318 RESID 55 (K): CA 57.560 57.560 58.234 -0.674 RESID 55 (K): CB 32.180 32.180 31.711 0.469 RESID 55 (K): H 7.661 7.661 8.208 -0.547 RESID 56 (L): N 114.768 114.768 118.165 -3.397 RESID 56 (L): HA 3.927 3.927 4.269 -0.343 RESID 56 (L): C 176.702 176.702 176.942 -0.240 RESID 56 (L): CA 55.920 55.920 54.937 0.983 RESID 56 (L): CB 42.020 42.020 41.637 0.383 RESID 56 (L): H 7.690 7.690 7.216 0.474 RESID 57 (F): N 114.558 114.558 118.168 -3.610 RESID 57 (F): HA 4.448 4.448 4.748 -0.300 RESID 57 (F): C 176.319 176.319 176.862 -0.543 RESID 57 (F): CA 58.470 58.470 58.911 -0.441 RESID 57 (F): CB 40.700 40.700 39.744 0.956 RESID 57 (F): H 7.032 7.032 7.532 -0.500 RESID 58 (N): N 118.674 118.674 122.361 -3.687 RESID 58 (N): HA 4.486 4.486 4.664 -0.178 RESID 58 (N): CA 51.540 51.540 53.279 -1.739 RESID 58 (N): CB 36.910 36.910 38.010 -1.099 RESID 58 (N): H 8.659 8.659 8.676 -0.017 RESID 60 (H): HA 4.562 4.562 4.176 0.386 RESID 60 (H): C 176.309 176.309 175.742 0.567 RESID 60 (H): CA 55.920 55.920 56.699 -0.779 RESID 60 (H): CB 30.890 30.890 28.719 2.171 RESID 61 (G): N 106.925 106.925 106.020 0.905 RESID 61 (G): CA 45.180 45.180 45.165 0.015 RESID 61 (G): H 7.284 7.284 8.007 -0.723 RESID 63 (K): HA 4.048 4.048 4.570 -0.522 RESID 63 (K): C 177.435 177.435 178.323 -0.888 RESID 63 (K): CA 58.300 58.300 57.159 1.141 RESID 63 (K): CB 31.160 31.160 33.636 -2.476 RESID 64 (Y): N 119.737 119.737 121.038 -1.301 RESID 64 (Y): HA 3.656 3.656 4.017 -0.361 RESID 64 (Y): C 178.339 178.339 176.601 1.738 RESID 64 (Y): CA 61.610 61.610 62.635 -1.025 RESID 64 (Y): CB 38.900 38.900 38.627 0.273 RESID 64 (Y): H 7.644 7.644 8.259 -0.615 RESID 65 (R): N 118.236 118.236 115.426 2.810 RESID 65 (R): HA 4.210 4.210 4.201 0.009 RESID 65 (R): C 179.816 179.816 176.754 3.062 RESID 65 (R): CA 59.090 59.090 57.455 1.635 RESID 65 (R): CB 30.160 30.160 29.321 0.839 RESID 65 (R): H 7.358 7.358 8.272 -0.914 RESID 66 (E): N 123.063 123.063 120.937 2.126 RESID 66 (E): HA 3.917 3.917 4.134 -0.217 RESID 66 (E): C 178.626 178.626 177.815 0.811 RESID 66 (E): CA 59.450 59.450 58.699 0.751 RESID 66 (E): CB 29.690 29.690 29.413 0.277 RESID 66 (E): H 8.789 8.789 7.949 0.840 RESID 67 (L): N 115.817 115.817 116.790 -0.973 RESID 67 (L): HA 4.130 4.130 4.267 -0.137 RESID 67 (L): C 176.171 176.171 176.742 -0.571 RESID 67 (L): CA 54.750 54.750 55.171 -0.421 RESID 67 (L): CB 42.020 42.020 42.610 -0.590 RESID 67 (L): H 7.907 7.907 7.801 0.106 RESID 68 (D): N 118.063 118.063 118.150 -0.087 RESID 68 (D): HA 4.414 4.414 4.289 0.125 RESID 68 (D): C 177.521 177.521 176.376 1.145 RESID 68 (D): CA 54.400 54.400 54.590 -0.190 RESID 68 (D): CB 39.640 39.640 39.370 0.270 RESID 68 (D): H 7.878 7.878 7.938 -0.060 RESID 69 (L): N 115.724 115.724 118.750 -3.026 RESID 69 (L): HA 3.439 3.439 3.769 -0.330 RESID 69 (L): C 177.584 177.584 177.912 -0.328 RESID 69 (L): CA 57.480 57.480 57.091 0.389 RESID 69 (L): CB 38.700 38.700 41.221 -2.521 RESID 69 (L): H 7.285 7.285 7.799 -0.514 RESID 70 (K): N 119.751 119.751 118.554 1.197 RESID 70 (K): HA 3.961 3.961 3.724 0.237 RESID 70 (K): C 177.903 177.903 178.325 -0.422 RESID 70 (K): CA 59.480 59.480 58.736 0.744 RESID 70 (K): CB 31.980 31.980 31.624 0.356 RESID 70 (K): H 8.601 8.601 7.549 1.052 RESID 71 (N): N 113.386 113.386 116.872 -3.486 RESID 71 (N): HA 4.726 4.726 4.426 0.300 RESID 71 (N): C 176.808 176.808 176.947 -0.139 RESID 71 (N): CA 54.370 54.370 55.800 -1.430 RESID 71 (N): CB 39.960 39.960 38.358 1.602 RESID 71 (N): H 6.965 6.965 7.913 -0.948 RESID 72 (K): N 118.475 118.475 118.754 -0.279 RESID 72 (K): HA 4.149 4.149 4.216 -0.067 RESID 72 (K): C 178.849 178.849 178.308 0.541 RESID 72 (K): CA 57.920 57.920 58.283 -0.363 RESID 72 (K): CB 34.030 34.030 32.820 1.210 RESID 72 (K): H 8.113 8.113 7.446 0.667 RESID 73 (L): N 120.458 120.458 120.568 -0.110 RESID 73 (L): HA 3.599 3.599 3.973 -0.374 RESID 73 (L): C 178.126 178.126 178.455 -0.329 RESID 73 (L): CA 58.830 58.830 57.231 1.599 RESID 73 (L): CB 40.900 40.900 41.649 -0.749 RESID 73 (L): H 8.549 8.549 8.199 0.350 RESID 74 (Q): N 112.719 112.719 115.067 -2.348 RESID 74 (Q): HA 4.178 4.178 4.130 0.048 RESID 74 (Q): C 176.883 176.883 177.109 -0.226 RESID 74 (Q): CA 57.250 57.250 58.034 -0.784 RESID 74 (Q): CB 28.430 28.430 28.617 -0.188 RESID 74 (Q): H 7.918 7.918 7.815 0.103 RESID 75 (T): N 108.336 108.336 114.304 -5.968 RESID 75 (T): HA 4.410 4.410 4.456 -0.046 RESID 75 (T): C 174.619 174.619 174.628 -0.009 RESID 75 (T): CA 61.760 61.760 62.045 -0.286 RESID 75 (T): CB 69.950 69.950 70.254 -0.304 RESID 75 (T): H 7.620 7.620 7.511 0.109 RESID 76 (L): N 122.754 122.754 119.771 2.983 RESID 76 (L): HA 4.488 4.488 4.595 -0.107 RESID 76 (L): C 177.234 177.234 176.492 0.742 RESID 76 (L): CA 54.190 54.190 53.651 0.539 RESID 76 (L): CB 44.040 44.040 42.155 1.885 RESID 76 (L): H 7.191 7.191 7.751 -0.560 RESID 77 (S): N 119.431 119.431 115.329 4.102 RESID 77 (S): HA 4.465 4.465 4.577 -0.112 RESID 77 (S): C 175.320 175.320 175.475 -0.155 RESID 77 (S): CA 57.360 57.360 57.533 -0.173 RESID 77 (S): CB 65.080 65.080 64.662 0.418 RESID 77 (S): H 9.367 9.367 8.327 1.040 RESID 78 (D): N 122.766 122.766 123.482 -0.716 RESID 78 (D): HA 4.195 4.195 4.392 -0.197 RESID 78 (D): C 178.211 178.211 177.653 0.558 RESID 78 (D): CA 58.470 58.470 58.032 0.438 RESID 78 (D): CB 39.460 39.460 40.959 -1.500 RESID 78 (D): H 9.055 9.055 8.891 0.164 RESID 79 (D): N 117.917 117.917 119.498 -1.581 RESID 79 (D): HA 4.275 4.275 4.403 -0.128 RESID 79 (D): C 179.179 179.179 178.031 1.148 RESID 79 (D): CA 58.000 58.000 57.246 0.754 RESID 79 (D): CB 40.310 40.310 40.850 -0.540 RESID 79 (D): H 8.245 8.245 8.730 -0.485 RESID 80 (E): N 120.229 120.229 119.117 1.112 RESID 80 (E): HA 3.917 3.917 4.311 -0.394 RESID 80 (E): C 180.369 180.369 179.029 1.340 RESID 80 (E): CA 59.300 59.300 58.908 0.392 RESID 80 (E): CB 30.920 30.920 29.626 1.294 RESID 80 (E): H 7.732 7.732 7.656 0.076 RESID 81 (K): N 120.163 120.163 120.096 0.067 RESID 81 (K): HA 3.846 3.846 4.315 -0.469 RESID 81 (K): C 177.956 177.956 179.104 -1.148 RESID 81 (K): CA 60.940 60.940 59.555 1.385 RESID 81 (K): CB 33.620 33.620 32.493 1.127 RESID 81 (K): H 8.340 8.340 7.587 0.753 RESID 82 (L): N 117.478 117.478 119.429 -1.951 RESID 82 (L): HA 3.673 3.673 3.644 0.029 RESID 82 (L): C 178.870 178.870 178.684 0.186 RESID 82 (L): CA 57.770 57.770 58.074 -0.304 RESID 82 (L): CB 41.750 41.750 41.634 0.116 RESID 82 (L): H 8.161 8.161 7.633 0.528 RESID 83 (E): N 119.824 119.824 118.922 0.902 RESID 83 (E): HA 3.740 3.740 3.958 -0.218 RESID 83 (E): C 179.009 179.009 179.375 -0.366 RESID 83 (E): CA 59.480 59.480 59.459 0.021 RESID 83 (E): CB 29.340 29.340 29.437 -0.097 RESID 83 (E): H 7.999 7.999 7.686 0.313 RESID 84 (L): N 119.684 119.684 119.936 -0.252 RESID 84 (L): HA 3.942 3.942 3.978 -0.036 RESID 84 (L): C 179.264 179.264 179.178 0.086 RESID 84 (L): CA 58.090 58.090 58.012 0.078 RESID 84 (L): CB 42.310 42.310 41.922 0.388 RESID 84 (L): H 7.470 7.470 7.862 -0.392 RESID 85 (L): N 119.086 119.086 118.588 0.498 RESID 85 (L): HA 3.384 3.384 3.730 -0.346 RESID 85 (L): C 176.064 176.064 179.194 -3.130 RESID 85 (L): CA 57.860 57.860 57.257 0.603 RESID 85 (L): CB 42.360 42.360 40.986 1.374 RESID 85 (L): H 7.726 7.726 7.743 -0.017 RESID 86 (S): N 105.708 105.708 113.480 -7.772 RESID 86 (S): HA 4.283 4.283 4.758 -0.475 RESID 86 (S): C 176.351 176.351 176.139 0.212 RESID 86 (S): CA 60.380 60.380 60.616 -0.236 RESID 86 (S): CB 64.400 64.400 63.299 1.101 RESID 86 (S): H 7.617 7.617 7.903 -0.286 RESID 87 (S): N 115.392 115.392 116.822 -1.430 RESID 87 (S): HA 4.345 4.345 4.426 -0.081 RESID 87 (S): C 174.534 174.534 174.660 -0.126 RESID 87 (S): CA 59.820 59.820 60.657 -0.837 RESID 87 (S): CB 64.340 64.340 63.903 0.437 RESID 87 (S): H 7.644 7.644 7.870 -0.226 RESID 88 (D): N 120.295 120.295 120.709 -0.414 RESID 88 (D): HA 4.604 4.604 4.818 -0.214 RESID 88 (D): C 175.618 175.618 176.022 -0.404 RESID 88 (D): CA 54.010 54.010 53.891 0.119 RESID 88 (D): CB 41.020 41.020 42.763 -1.743 RESID 88 (D): H 7.104 7.104 7.728 -0.624 RESID 89 (G): N 111.841 111.841 110.661 1.180 RESID 89 (G): C 176.171 176.171 174.798 1.373 RESID 89 (G): CA 47.680 47.680 46.722 0.958 RESID 89 (G): H 9.325 9.325 8.612 0.713 RESID 90 (M): N 117.877 117.877 117.424 0.453 RESID 90 (M): HA 4.075 4.075 4.303 -0.228 RESID 90 (M): C 178.456 178.456 178.145 0.311 RESID 90 (M): CA 56.400 56.400 56.731 -0.331 RESID 90 (M): CB 30.540 30.540 31.781 -1.241 RESID 90 (M): H 8.593 8.593 7.833 0.760 RESID 91 (L): N 118.027 118.027 118.160 -0.133 RESID 91 (L): HA 4.279 4.279 4.157 0.122 RESID 91 (L): C 176.298 176.298 176.846 -0.548 RESID 91 (L): CA 55.460 55.460 55.875 -0.415 RESID 91 (L): CB 43.130 43.130 41.831 1.299 RESID 91 (L): H 8.224 8.224 7.245 0.979 RESID 92 (V): N 120.960 120.960 117.208 3.752 RESID 92 (V): HA 4.001 4.001 4.345 -0.344 RESID 92 (V): C 175.990 175.990 176.165 -0.175 RESID 92 (V): CA 61.150 61.150 61.267 -0.117 RESID 92 (V): CB 32.270 32.270 32.848 -0.578 RESID 92 (V): H 7.093 7.093 7.051 0.042 RESID 93 (K): N 130.687 130.687 125.537 5.150 RESID 93 (K): HA 3.706 3.706 4.165 -0.459 RESID 93 (K): C 171.855 171.855 176.921 -5.066 RESID 93 (K): CA 57.920 57.920 56.584 1.336 RESID 93 (K): CB 32.800 32.800 31.508 1.292 RESID 93 (K): H 8.442 8.442 8.217 0.225 RESID 94 (R): N 115.791 115.791 123.900 -8.109 RESID 94 (R): H 7.676 7.676 8.366 -0.690 RESID 95 (P): C 175.108 175.108 175.306 -0.198 RESID 96 (L): N 128.494 128.494 125.952 2.542 RESID 96 (L): HA 4.981 4.981 5.534 -0.553 RESID 96 (L): C 173.216 173.216 174.330 -1.114 RESID 96 (L): CA 54.870 54.870 53.454 1.416 RESID 96 (L): CB 43.660 43.660 46.928 -3.268 RESID 96 (L): H 8.246 8.246 8.418 -0.172 RESID 97 (A): N 131.035 131.035 125.678 5.357 RESID 97 (A): HA 5.870 5.870 5.553 0.317 RESID 97 (A): C 174.938 174.938 174.987 -0.049 RESID 97 (A): CA 49.850 49.850 51.249 -1.399 RESID 97 (A): CB 20.070 20.070 22.378 -2.308 RESID 97 (A): H 8.839 8.839 8.958 -0.119 RESID 98 (V): N 119.830 119.830 123.736 -3.906 RESID 98 (V): HA 5.556 5.556 5.313 0.243 RESID 98 (V): C 173.896 173.896 173.541 0.355 RESID 98 (V): CA 59.270 59.270 59.853 -0.583 RESID 98 (V): CB 35.970 35.970 35.488 0.482 RESID 98 (V): H 8.824 8.824 8.539 0.285 RESID 99 (M): N 127.537 127.537 123.292 4.245 RESID 99 (M): HA 4.430 4.430 4.946 -0.516 RESID 99 (M): CA 56.710 56.710 54.247 2.463 RESID 99 (M): CB 31.050 31.050 35.519 -4.469 RESID 99 (M): H 8.873 8.873 8.937 -0.064 RESID 100 (G): C 173.024 173.024 174.704 -1.680 RESID 100 (G): CA 47.970 47.970 46.700 1.270 RESID 101 (D): N 124.308 124.308 118.361 5.947 RESID 101 (D): HA 4.199 4.199 4.803 -0.604 RESID 101 (D): C 175.172 175.172 176.118 -0.946 RESID 101 (D): CA 53.310 53.310 54.129 -0.819 RESID 101 (D): CB 40.170 40.170 41.152 -0.982 RESID 101 (D): H 8.257 8.257 8.542 -0.285 RESID 102 (K): N 121.002 121.002 119.837 1.165 RESID 102 (K): HA 4.406 4.406 4.619 -0.213 RESID 102 (K): C 174.257 174.257 174.465 -0.208 RESID 102 (K): CA 55.370 55.370 55.425 -0.055 RESID 102 (K): CB 36.230 36.230 33.911 2.319 RESID 102 (K): H 8.108 8.108 7.868 0.240 RESID 103 (I): N 118.488 118.488 121.647 -3.159 RESID 103 (I): HA 5.859 5.859 5.233 0.626 RESID 103 (I): C 173.652 173.652 174.353 -0.701 RESID 103 (I): CA 58.620 58.620 60.199 -1.579 RESID 103 (I): CB 42.250 42.250 42.238 0.012 RESID 103 (I): H 8.038 8.038 8.380 -0.342 RESID 104 (T): N 115.441 115.441 119.636 -4.195 RESID 104 (T): HA 4.524 4.524 4.793 -0.269 RESID 104 (T): C 173.503 173.503 173.171 0.332 RESID 104 (T): CA 60.660 60.660 60.889 -0.229 RESID 104 (T): CB 72.460 72.460 71.721 0.739 RESID 104 (T): H 9.360 9.360 9.354 0.006 RESID 105 (L): N 123.352 123.352 127.064 -3.712 RESID 105 (L): HA 5.023 5.023 4.943 0.080 RESID 105 (L): C 178.860 178.860 177.517 1.343 RESID 105 (L): CA 53.040 53.040 54.135 -1.095 RESID 105 (L): CB 44.290 44.290 44.555 -0.265 RESID 105 (L): H 8.857 8.857 8.662 0.195 RESID 106 (G): N 108.363 108.363 110.588 -2.225 RESID 106 (G): C 172.100 172.100 173.889 -1.789 RESID 106 (G): CA 44.870 44.870 44.634 0.236 RESID 106 (G): H 8.241 8.241 8.389 -0.148 RESID 107 (F): HA 4.688 4.688 4.797 -0.109 RESID 107 (F): CA 58.000 58.000 57.934 0.067 RESID 107 (F): CB 41.620 41.620 38.708 2.912 RESID 108 (K): N 129.677 129.677 128.372 1.305 RESID 108 (K): HA 3.902 3.902 4.231 -0.329 RESID 108 (K): CA 54.650 54.650 54.868 -0.218 RESID 108 (K): CB 34.130 34.130 33.641 0.489 RESID 108 (K): H 7.351 7.351 7.219 0.132 RESID 109 (E): HA 2.960 2.960 3.605 -0.645 RESID 109 (E): C 177.255 177.255 177.566 -0.311 RESID 109 (E): CA 60.840 60.840 59.655 1.185 RESID 109 (E): CB 29.300 29.300 29.319 -0.019 RESID 110 (D): N 115.831 115.831 118.766 -2.935 RESID 110 (D): HA 4.157 4.157 4.228 -0.071 RESID 110 (D): C 178.456 178.456 178.155 0.301 RESID 110 (D): CA 56.910 56.910 57.774 -0.864 RESID 110 (D): CB 39.210 39.210 40.403 -1.193 RESID 110 (D): H 8.654 8.654 8.246 0.408 RESID 111 (Q): N 119.458 119.458 116.945 2.513 RESID 111 (Q): HA 4.081 4.081 3.933 0.148 RESID 111 (Q): C 179.189 179.189 178.544 0.645 RESID 111 (Q): CA 58.140 58.140 58.461 -0.321 RESID 111 (Q): CB 28.850 28.850 27.981 0.869 RESID 111 (Q): H 6.993 6.993 8.316 -1.323 RESID 112 (Y): N 124.973 124.973 118.743 6.230 RESID 112 (Y): HA 3.927 3.927 4.338 -0.411 RESID 112 (Y): C 178.254 178.254 177.978 0.276 RESID 112 (Y): CA 62.690 62.690 60.078 2.612 RESID 112 (Y): CB 36.660 36.660 37.729 -1.069 RESID 112 (Y): H 8.289 8.289 7.791 0.498 RESID 113 (K): N 118.329 118.329 118.973 -0.644 RESID 113 (K): HA 3.913 3.913 4.101 -0.188 RESID 113 (K): C 178.296 178.296 178.125 0.171 RESID 113 (K): CA 60.080 60.080 58.564 1.516 RESID 113 (K): CB 32.810 32.810 32.002 0.808 RESID 113 (K): H 8.310 8.310 8.065 0.245 RESID 114 (E): N 115.605 115.605 118.701 -3.096 RESID 114 (E): HA 3.896 3.896 4.215 -0.319 RESID 114 (E): C 177.308 177.308 177.844 -0.536 RESID 114 (E): CA 58.310 58.310 58.740 -0.430 RESID 114 (E): CB 30.140 30.140 29.975 0.165 RESID 114 (E): H 7.603 7.603 7.916 -0.313 RESID 115 (T): N 112.256 112.256 113.221 -0.965 RESID 115 (T): HA 3.666 3.666 4.115 -0.449 RESID 115 (T): C 174.672 174.672 175.777 -1.105 RESID 115 (T): CA 65.710 65.710 64.144 1.566 RESID 115 (T): CB 68.700 68.700 69.162 -0.462 RESID 115 (T): H 7.591 7.591 7.726 -0.135 RESID 116 (W): N 116.495 116.495 121.125 -4.630 RESID 116 (W): HA 5.303 5.303 4.494 0.809 RESID 116 (W): C 176.553 176.553 177.117 -0.564 RESID 116 (W): CA 55.620 55.620 58.096 -2.476 RESID 116 (W): CB 31.430 31.430 29.807 1.623 RESID 116 (W): H 7.661 7.661 7.635 0.026 RESID 117 (L): N 116.588 116.588 118.859 -2.271 RESID 117 (L): HA 4.602 4.602 4.562 0.040 RESID 117 (L): C 175.788 175.788 177.100 -1.312 RESID 117 (L): CA 53.860 53.860 53.973 -0.113 RESID 117 (L): CB 40.880 40.880 42.773 -1.893 RESID 117 (L): H 6.922 6.922 7.372 -0.450 N HA C CA CB H RESID 3 (K): 0.440 0.306 -2.545 1.689 2.469 0.160 RESID 4 (F): 1.417 0.139 -1.383 1.016 4.045 0.491 RESID 5 (Y): -1.153 -0.019 0.599 -0.261 -0.516 0.873 RESID 6 (Q): -2.417 -0.445 -1.844 -0.502 -1.214 0.336 RESID 7 (Y): -4.633 -0.133 ----- -1.735 3.309 -1.363 RESID 12 (T): ----- 0.004 0.682 0.436 -0.675 ----- RESID 13 (C): -4.224 0.039 -1.388 0.848 5.722 0.022 RESID 14 (K): 0.518 -0.079 0.219 0.312 0.391 0.096 RESID 15 (K): -0.409 -0.530 -0.984 0.039 0.209 0.048 RESID 16 (A): 0.951 -1.306 -1.241 -0.697 1.007 -0.878 RESID 17 (A): -0.244 0.043 -0.287 0.341 -0.810 -0.108 RESID 18 (K): -3.820 -0.089 0.095 -0.043 0.044 -0.176 RESID 19 (F): 0.153 -0.038 -0.753 0.630 0.319 -0.538 RESID 20 (L): 0.961 0.303 1.324 0.876 -0.502 0.335 RESID 21 (D): -0.761 -0.036 1.984 0.293 -0.616 0.827 RESID 22 (E): 3.692 -0.353 0.031 0.541 -1.058 0.695 RESID 23 (Y): -1.845 -0.148 0.054 0.735 0.470 -0.350 RESID 24 (G): 1.792 ----- -0.032 1.682 ----- 0.438 RESID 25 (V): 2.679 -0.183 0.209 0.423 -0.295 0.468 RESID 26 (S): -1.085 -0.039 0.077 0.099 1.155 -0.136 RESID 27 (Y): -2.057 0.104 -2.275 1.111 -0.082 -0.038 RESID 28 (E): 2.424 0.054 ----- -0.720 0.825 0.183 RESID 29 (P): ----- 0.642 1.146 -0.878 0.945 ----- RESID 30 (I): 8.728 -0.158 0.648 1.980 1.860 1.141 RESID 31 (D): 6.292 -0.434 -1.116 -1.244 0.728 0.444 RESID 32 (I): 1.023 -0.147 -2.494 -0.516 1.848 0.486 RESID 33 (V): 4.640 -0.235 -0.861 0.898 0.669 0.255 RESID 34 (Q): 1.000 -0.193 0.148 -0.599 0.780 0.159 RESID 35 (H): -1.245 0.115 -0.294 -0.464 -0.402 0.342 RESID 36 (T): 0.102 -0.515 ----- 1.227 1.230 -0.390 RESID 37 (P): ----- -0.178 -1.076 0.570 -2.288 ----- RESID 38 (T): -2.163 -0.104 -0.630 -0.847 1.522 0.300 RESID 39 (I): -0.879 -0.156 -0.130 1.875 0.388 0.143 RESID 40 (N): -1.347 -0.098 0.693 -0.128 -0.052 0.220 RESID 41 (E): 1.374 -0.183 1.237 0.733 0.693 -0.134 RESID 42 (F): -0.491 0.023 1.013 1.121 0.573 0.356 RESID 43 (K): 0.812 -0.177 0.859 1.368 0.401 0.554 RESID 44 (T): 1.020 -0.159 -1.298 0.075 -0.007 0.030 RESID 45 (I): 2.579 -0.012 2.546 1.071 1.260 0.330 RESID 46 (I): 2.352 -0.452 -0.124 1.125 0.281 0.460 RESID 47 (A): 0.408 -0.011 1.115 -0.187 0.105 0.463 RESID 48 (N): -1.843 -0.217 -0.660 -0.590 -0.612 0.509 RESID 49 (T): -3.912 0.018 0.891 -1.221 2.131 -0.213 RESID 50 (G): 0.640 ----- -0.413 0.681 ----- 0.443 RESID 51 (V): 2.111 -0.254 -2.380 -0.044 -1.324 -0.030 RESID 52 (E): -0.099 -0.159 1.349 -0.711 0.387 -0.657 RESID 53 (I): 1.602 -0.404 1.233 2.253 -0.066 -0.241 RESID 54 (N): -0.436 -0.302 1.784 0.027 -0.533 0.056 RESID 55 (K): -1.433 -0.064 -0.318 -0.674 0.469 -0.547 RESID 56 (L): -3.397 -0.343 -0.240 0.983 0.383 0.474 RESID 57 (F): -3.610 -0.300 -0.543 -0.441 0.956 -0.500 RESID 58 (N): -3.687 -0.178 ----- -1.739 -1.099 -0.017 RESID 60 (H): ----- 0.386 0.567 -0.779 2.171 ----- RESID 61 (G): 0.905 ----- ----- 0.015 ----- -0.723 RESID 63 (K): ----- -0.522 -0.888 1.141 -2.476 ----- RESID 64 (Y): -1.301 -0.361 1.738 -1.025 0.273 -0.615 RESID 65 (R): 2.810 0.009 3.062 1.635 0.839 -0.914 RESID 66 (E): 2.126 -0.217 0.811 0.751 0.277 0.840 RESID 67 (L): -0.973 -0.137 -0.571 -0.421 -0.590 0.106 RESID 68 (D): -0.087 0.125 1.145 -0.190 0.270 -0.060 RESID 69 (L): -3.026 -0.330 -0.328 0.389 -2.521 -0.514 RESID 70 (K): 1.197 0.237 -0.422 0.744 0.356 1.052 RESID 71 (N): -3.486 0.300 -0.139 -1.430 1.602 -0.948 RESID 72 (K): -0.279 -0.067 0.541 -0.363 1.210 0.667 RESID 73 (L): -0.110 -0.374 -0.329 1.599 -0.749 0.350 RESID 74 (Q): -2.348 0.048 -0.226 -0.784 -0.188 0.103 RESID 75 (T): -5.968 -0.046 -0.009 -0.286 -0.304 0.109 RESID 76 (L): 2.983 -0.107 0.742 0.539 1.885 -0.560 RESID 77 (S): 4.102 -0.112 -0.155 -0.173 0.418 1.040 RESID 78 (D): -0.716 -0.197 0.558 0.438 -1.500 0.164 RESID 79 (D): -1.581 -0.128 1.148 0.754 -0.540 -0.485 RESID 80 (E): 1.112 -0.394 1.340 0.392 1.294 0.076 RESID 81 (K): 0.067 -0.469 -1.148 1.385 1.127 0.753 RESID 82 (L): -1.951 0.029 0.186 -0.304 0.116 0.528 RESID 83 (E): 0.902 -0.218 -0.366 0.021 -0.097 0.313 RESID 84 (L): -0.252 -0.036 0.086 0.078 0.388 -0.392 RESID 85 (L): 0.498 -0.346 -3.130 0.603 1.374 -0.017 RESID 86 (S): -7.772 -0.475 0.212 -0.236 1.101 -0.286 RESID 87 (S): -1.430 -0.081 -0.126 -0.837 0.437 -0.226 RESID 88 (D): -0.414 -0.214 -0.404 0.119 -1.743 -0.624 RESID 89 (G): 1.180 ----- 1.373 0.958 ----- 0.713 RESID 90 (M): 0.453 -0.228 0.311 -0.331 -1.241 0.760 RESID 91 (L): -0.133 0.122 -0.548 -0.415 1.299 0.979 RESID 92 (V): 3.752 -0.344 -0.175 -0.117 -0.578 0.042 RESID 93 (K): 5.150 -0.459 -5.066 1.336 1.292 0.225 RESID 94 (R): -8.109 ----- ----- ----- ----- -0.690 RESID 95 (P): ----- ----- -0.198 ----- ----- ----- RESID 96 (L): 2.542 -0.553 -1.114 1.416 -3.268 -0.172 RESID 97 (A): 5.357 0.317 -0.049 -1.399 -2.308 -0.119 RESID 98 (V): -3.906 0.243 0.355 -0.583 0.482 0.285 RESID 99 (M): 4.245 -0.516 ----- 2.463 -4.469 -0.064 RESID 100 (G): ----- ----- -1.680 1.270 ----- ----- RESID 101 (D): 5.947 -0.604 -0.946 -0.819 -0.982 -0.285 RESID 102 (K): 1.165 -0.213 -0.208 -0.055 2.319 0.240 RESID 103 (I): -3.159 0.626 -0.701 -1.579 0.012 -0.342 RESID 104 (T): -4.195 -0.269 0.332 -0.229 0.739 0.006 RESID 105 (L): -3.712 0.080 1.343 -1.095 -0.265 0.195 RESID 106 (G): -2.225 ----- -1.789 0.236 ----- -0.148 RESID 107 (F): ----- -0.109 ----- 0.067 2.912 ----- RESID 108 (K): 1.305 -0.329 ----- -0.218 0.489 0.132 RESID 109 (E): ----- -0.645 -0.311 1.185 -0.019 ----- RESID 110 (D): -2.935 -0.071 0.301 -0.864 -1.193 0.408 RESID 111 (Q): 2.513 0.148 0.645 -0.321 0.869 -1.323 RESID 112 (Y): 6.230 -0.411 0.276 2.612 -1.069 0.498 RESID 113 (K): -0.644 -0.188 0.171 1.516 0.808 0.245 RESID 114 (E): -3.096 -0.319 -0.536 -0.430 0.165 -0.313 RESID 115 (T): -0.965 -0.449 -1.105 1.566 -0.462 -0.135 RESID 116 (W): -4.630 0.809 -0.564 -2.476 1.623 0.026 RESID 117 (L): -2.271 0.040 -1.312 -0.113 -1.893 -0.450 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 101 Average Difference: 0.105 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 114 Average Difference: 0.110 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 101 Average Difference: 0.128 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 108 Average Difference: -0.193 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 102 Average Difference: -0.284 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 101 Average Difference: -0.057 +/- 0.501 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.321 2.027 RESID 2 (I): HA 3.576 3.576 3.959 -0.383 RESID 2 (I): C 175.884 175.884 175.995 -0.111 RESID 2 (I): CA 62.790 62.790 61.937 0.853 RESID 2 (I): CB 40.400 40.400 37.159 3.241 RESID 2 (I): H 7.539 7.539 8.223 -0.684 RESID 3 (K): N 128.600 128.600 128.789 -0.189 RESID 3 (K): HA 4.335 4.335 4.138 0.197 RESID 3 (K): C 173.322 173.322 175.795 -2.473 RESID 3 (K): CA 56.630 56.630 54.755 1.875 RESID 3 (K): CB 32.800 32.800 30.554 2.246 RESID 3 (K): H 8.524 8.524 8.465 0.059 RESID 4 (F): N 128.560 128.560 127.732 0.828 RESID 4 (F): HA 4.835 4.835 4.700 0.135 RESID 4 (F): C 172.546 172.546 173.944 -1.398 RESID 4 (F): CA 56.570 56.570 55.850 0.720 RESID 4 (F): CB 42.600 42.600 38.721 3.879 RESID 4 (F): H 8.412 8.412 7.985 0.427 RESID 5 (Y): N 125.785 125.785 127.376 -1.591 RESID 5 (Y): HA 5.126 5.126 4.990 0.136 RESID 5 (Y): C 175.852 175.852 175.011 0.841 RESID 5 (Y): CA 57.980 57.980 58.353 -0.374 RESID 5 (Y): CB 38.550 38.550 39.051 -0.501 RESID 5 (Y): H 9.313 9.313 8.419 0.894 RESID 6 (Q): N 117.436 117.436 119.657 -2.221 RESID 6 (Q): HA 4.622 4.622 4.956 -0.334 RESID 6 (Q): C 171.951 171.951 173.671 -1.720 RESID 6 (Q): CA 53.430 53.430 53.424 0.006 RESID 6 (Q): CB 30.490 30.490 32.626 -2.136 RESID 6 (Q): H 9.110 9.110 8.739 0.371 RESID 7 (Y): N 116.309 116.309 121.083 -4.774 RESID 7 (Y): HA 4.953 4.953 4.951 0.002 RESID 7 (Y): CA 56.130 56.130 58.209 -2.079 RESID 7 (Y): CB 42.860 42.860 39.157 3.703 RESID 7 (Y): H 7.075 7.075 8.559 -1.484 RESID 12 (T): HA 3.868 3.868 4.044 -0.176 RESID 12 (T): C 176.203 176.203 176.534 -0.331 RESID 12 (T): CA 65.930 65.930 66.486 -0.556 RESID 12 (T): CB 68.630 68.630 68.428 0.202 RESID 13 (C): N 116.721 116.721 120.999 -4.278 RESID 13 (C): HA 4.231 4.231 4.338 -0.107 RESID 13 (C): C 174.938 174.938 176.398 -1.460 RESID 13 (C): CA 63.790 63.790 62.243 1.547 RESID 13 (C): CB 33.590 33.590 26.752 6.838 RESID 13 (C): H 8.441 8.441 7.887 0.554 RESID 14 (K): N 119.429 119.429 119.160 0.269 RESID 14 (K): HA 4.037 4.037 4.109 -0.072 RESID 14 (K): C 179.370 179.370 179.222 0.148 RESID 14 (K): CA 59.150 59.150 59.016 0.134 RESID 14 (K): CB 32.270 32.270 31.986 0.284 RESID 14 (K): H 7.805 7.805 8.287 -0.482 RESID 15 (K): N 119.379 119.379 119.547 -0.168 RESID 15 (K): HA 3.677 3.677 4.069 -0.392 RESID 15 (K): C 177.999 177.999 179.046 -1.047 RESID 15 (K): CA 59.270 59.270 59.041 0.229 RESID 15 (K): CB 32.630 32.630 31.934 0.696 RESID 15 (K): H 7.612 7.612 7.767 -0.155 RESID 16 (A): N 122.940 122.940 121.213 1.727 RESID 16 (A): HA 2.906 2.906 4.277 -1.371 RESID 16 (A): C 177.999 177.999 179.386 -1.387 RESID 16 (A): CA 54.370 54.370 55.099 -0.729 RESID 16 (A): CB 19.270 19.270 18.302 0.968 RESID 16 (A): H 7.346 7.346 8.170 -0.824 RESID 17 (A): N 120.093 120.093 119.991 0.102 RESID 17 (A): HA 2.965 2.965 3.280 -0.315 RESID 17 (A): C 178.466 178.466 179.358 -0.892 RESID 17 (A): CA 54.870 54.870 54.529 0.341 RESID 17 (A): CB 17.270 17.270 18.306 -1.036 RESID 17 (A): H 7.959 7.959 7.937 0.022 RESID 18 (K): N 115.894 115.894 119.950 -4.056 RESID 18 (K): HA 3.965 3.965 4.103 -0.138 RESID 18 (K): C 178.647 178.647 178.438 0.209 RESID 18 (K): CA 58.910 58.910 58.635 0.275 RESID 18 (K): CB 32.180 32.180 32.241 -0.061 RESID 18 (K): H 7.565 7.565 7.857 -0.292 RESID 19 (F): N 120.854 120.854 120.641 0.213 RESID 19 (F): HA 4.239 4.239 4.279 -0.040 RESID 19 (F): C 176.925 176.925 177.314 -0.389 RESID 19 (F): CA 61.730 61.730 61.663 0.067 RESID 19 (F): CB 39.140 39.140 39.267 -0.127 RESID 19 (F): H 7.496 7.496 7.943 -0.447 RESID 20 (L): N 118.913 118.913 118.584 0.329 RESID 20 (L): HA 3.898 3.898 3.579 0.319 RESID 20 (L): C 179.657 179.657 178.501 1.156 RESID 20 (L): CA 58.330 58.330 57.798 0.532 RESID 20 (L): CB 40.460 40.460 40.777 -0.317 RESID 20 (L): H 8.012 8.012 7.808 0.204 RESID 21 (D): N 118.448 118.448 118.151 0.297 RESID 21 (D): HA 4.456 4.456 4.457 -0.001 RESID 21 (D): C 180.358 180.358 178.442 1.916 RESID 21 (D): CA 57.680 57.680 56.982 0.698 RESID 21 (D): CB 40.520 40.520 41.018 -0.498 RESID 21 (D): H 8.814 8.814 7.970 0.844 RESID 22 (E): N 122.661 122.661 119.674 2.987 RESID 22 (E): HA 3.742 3.742 4.023 -0.281 RESID 22 (E): C 178.371 178.371 178.162 0.209 RESID 22 (E): CA 59.240 59.240 58.603 0.637 RESID 22 (E): CB 28.780 28.780 29.358 -0.578 RESID 22 (E): H 8.544 8.544 7.718 0.826 RESID 23 (Y): N 114.768 114.768 115.943 -1.175 RESID 23 (Y): HA 4.250 4.250 4.436 -0.186 RESID 23 (Y): C 175.724 175.724 175.405 0.319 RESID 23 (Y): CA 59.070 59.070 58.358 0.712 RESID 23 (Y): CB 39.020 39.020 38.377 0.643 RESID 23 (Y): H 7.522 7.522 7.625 -0.103 RESID 24 (G): N 110.449 110.449 108.414 2.035 RESID 24 (G): C 174.534 174.534 174.861 -0.327 RESID 24 (G): CA 47.120 47.120 45.536 1.584 RESID 24 (G): H 7.792 7.792 7.375 0.417 RESID 25 (V): N 122.714 122.714 119.588 3.126 RESID 25 (V): HA 3.959 3.959 4.173 -0.214 RESID 25 (V): C 176.266 176.266 176.265 0.001 RESID 25 (V): CA 62.000 62.000 61.495 0.505 RESID 25 (V): CB 32.480 32.480 32.592 -0.112 RESID 25 (V): H 8.393 8.393 8.124 0.269 RESID 26 (S): N 123.498 123.498 123.227 0.271 RESID 26 (S): HA 4.351 4.351 4.461 -0.110 RESID 26 (S): C 173.513 173.513 173.425 0.088 RESID 26 (S): CA 59.040 59.040 58.542 0.498 RESID 26 (S): CB 63.530 63.530 62.034 1.496 RESID 26 (S): H 8.559 8.559 8.622 -0.063 RESID 27 (Y): N 119.756 119.756 121.211 -1.455 RESID 27 (Y): HA 4.983 4.983 5.211 -0.228 RESID 27 (Y): C 172.355 172.355 174.369 -2.014 RESID 27 (Y): CA 55.750 55.750 54.905 0.845 RESID 27 (Y): CB 40.730 40.730 41.382 -0.652 RESID 27 (Y): H 7.838 7.838 7.874 -0.036 RESID 28 (E): N 123.126 123.126 121.135 1.991 RESID 28 (E): HA 4.728 4.728 4.734 -0.006 RESID 28 (E): CA 51.420 51.420 51.946 -0.526 RESID 28 (E): CB 31.790 31.790 32.045 -0.255 RESID 28 (E): H 9.006 9.006 9.127 -0.121 RESID 29 (P): HA 5.619 5.619 4.983 0.636 RESID 29 (P): C 177.276 177.276 176.058 1.218 RESID 29 (P): CA 61.820 61.820 62.798 -0.978 RESID 29 (P): CB 31.890 31.890 31.010 0.880 RESID 30 (I): N 127.043 127.043 118.396 8.647 RESID 30 (I): HA 4.104 4.104 4.419 -0.315 RESID 30 (I): C 174.948 174.948 174.512 0.436 RESID 30 (I): CA 60.360 60.360 58.528 1.832 RESID 30 (I): CB 42.210 42.210 40.463 1.747 RESID 30 (I): H 9.148 9.148 7.444 1.704 RESID 31 (D): N 128.946 128.946 121.693 7.253 RESID 31 (D): HA 4.892 4.892 5.414 -0.522 RESID 31 (D): C 176.373 176.373 177.342 -0.969 RESID 31 (D): CA 54.600 54.600 55.688 -1.088 RESID 31 (D): CB 42.920 42.920 42.372 0.548 RESID 31 (D): H 9.092 9.092 8.828 0.264 RESID 32 (I): N 127.576 127.576 125.642 1.934 RESID 32 (I): HA 4.092 4.092 4.241 -0.149 RESID 32 (I): C 174.013 174.013 176.258 -2.245 RESID 32 (I): CA 62.520 62.520 62.670 -0.150 RESID 32 (I): CB 40.750 40.750 38.882 1.868 RESID 32 (I): H 9.362 9.362 8.891 0.471 RESID 33 (V): N 123.498 123.498 118.647 4.851 RESID 33 (V): HA 3.643 3.643 3.872 -0.229 RESID 33 (V): C 176.819 176.819 177.544 -0.725 RESID 33 (V): CA 65.050 65.050 63.741 1.309 RESID 33 (V): CB 31.970 31.970 31.229 0.741 RESID 33 (V): H 8.445 8.445 8.011 0.434 RESID 34 (Q): N 119.897 119.897 118.621 1.276 RESID 34 (Q): HA 3.953 3.953 4.082 -0.129 RESID 34 (Q): C 176.734 176.734 176.022 0.712 RESID 34 (Q): CA 57.540 57.540 57.579 -0.039 RESID 34 (Q): CB 29.860 29.860 29.171 0.689 RESID 34 (Q): H 8.650 8.650 8.381 0.269 RESID 35 (H): N 118.090 118.090 117.483 0.607 RESID 35 (H): HA 4.964 4.964 4.907 0.057 RESID 35 (H): C 173.758 173.758 174.036 -0.278 RESID 35 (H): CA 53.660 53.660 54.451 -0.791 RESID 35 (H): CB 29.190 29.190 30.494 -1.304 RESID 35 (H): H 8.178 8.178 7.660 0.518 RESID 36 (T): N 118.794 118.794 119.671 -0.877 RESID 36 (T): HA 4.142 4.142 4.507 -0.365 RESID 36 (T): CA 62.080 62.080 61.956 0.124 RESID 36 (T): CB 70.180 70.180 68.700 1.480 RESID 36 (T): H 7.468 7.468 7.849 -0.381 RESID 37 (P): HA 4.275 4.275 4.379 -0.104 RESID 37 (P): C 174.970 174.970 176.039 -1.069 RESID 37 (P): CA 62.970 62.970 62.863 0.107 RESID 37 (P): CB 29.430 29.430 31.617 -2.187 RESID 38 (T): N 111.512 111.512 113.566 -2.054 RESID 38 (T): HA 4.298 4.298 4.328 -0.030 RESID 38 (T): C 175.756 175.756 176.720 -0.964 RESID 38 (T): CA 60.700 60.700 60.719 -0.019 RESID 38 (T): CB 71.560 71.560 69.686 1.874 RESID 38 (T): H 8.220 8.220 7.900 0.320 RESID 39 (I): N 119.950 119.950 121.312 -1.362 RESID 39 (I): HA 3.677 3.677 3.828 -0.151 RESID 39 (I): C 177.871 177.871 178.012 -0.141 RESID 39 (I): CA 67.100 67.100 65.669 1.431 RESID 39 (I): CB 38.140 38.140 37.772 0.368 RESID 39 (I): H 8.763 8.763 8.554 0.209 RESID 40 (N): N 116.189 116.189 117.243 -1.054 RESID 40 (N): HA 4.349 4.349 4.443 -0.094 RESID 40 (N): C 178.445 178.445 177.369 1.076 RESID 40 (N): CA 56.330 56.330 56.821 -0.491 RESID 40 (N): CB 37.940 37.940 37.943 -0.003 RESID 40 (N): H 8.180 8.180 8.488 -0.308 RESID 41 (E): N 121.970 121.970 120.773 1.197 RESID 41 (E): HA 3.915 3.915 3.995 -0.080 RESID 41 (E): C 180.093 180.093 178.792 1.301 RESID 41 (E): CA 59.590 59.590 59.177 0.413 RESID 41 (E): CB 29.750 29.750 29.148 0.602 RESID 41 (E): H 7.782 7.782 7.475 0.307 RESID 42 (F): N 118.929 118.929 118.997 -0.068 RESID 42 (F): HA 4.170 4.170 4.134 0.036 RESID 42 (F): C 178.488 178.488 177.609 0.879 RESID 42 (F): CA 63.020 63.020 61.870 1.150 RESID 42 (F): CB 39.230 39.230 38.633 0.597 RESID 42 (F): H 8.776 8.776 8.334 0.442 RESID 43 (K): N 118.820 118.820 117.971 0.849 RESID 43 (K): HA 3.795 3.795 3.961 -0.166 RESID 43 (K): C 179.816 179.816 178.944 0.872 RESID 43 (K): CA 61.150 61.150 59.863 1.287 RESID 43 (K): CB 32.240 32.240 31.843 0.397 RESID 43 (K): H 8.775 8.775 8.249 0.526 RESID 44 (T): N 118.754 118.754 117.713 1.041 RESID 44 (T): HA 3.894 3.894 4.048 -0.154 RESID 44 (T): C 175.214 175.214 176.552 -1.338 RESID 44 (T): CA 66.900 66.900 66.821 0.079 RESID 44 (T): CB 68.920 68.920 68.912 0.008 RESID 44 (T): H 7.959 7.959 7.867 0.092 RESID 45 (I): N 122.671 122.671 119.800 2.871 RESID 45 (I): HA 3.807 3.807 3.832 -0.025 RESID 45 (I): C 180.273 180.273 177.693 2.580 RESID 45 (I): CA 66.050 66.050 64.997 1.053 RESID 45 (I): CB 38.750 38.750 37.465 1.285 RESID 45 (I): H 8.100 8.100 7.822 0.278 RESID 46 (I): N 123.392 123.392 120.969 2.423 RESID 46 (I): HA 3.525 3.525 3.928 -0.403 RESID 46 (I): C 178.509 178.509 177.532 0.977 RESID 46 (I): CA 65.810 65.810 64.802 1.008 RESID 46 (I): CB 38.110 38.110 38.006 0.104 RESID 46 (I): H 8.778 8.778 8.279 0.499 RESID 47 (A): N 123.336 123.336 121.115 2.221 RESID 47 (A): HA 4.048 4.048 4.117 -0.069 RESID 47 (A): C 180.114 180.114 179.242 0.872 RESID 47 (A): CA 54.900 54.900 54.762 0.138 RESID 47 (A): CB 18.330 18.330 18.494 -0.164 RESID 47 (A): H 8.232 8.232 7.844 0.388 RESID 48 (N): N 114.090 114.090 115.520 -1.430 RESID 48 (N): HA 4.490 4.490 4.784 -0.293 RESID 48 (N): C 177.776 177.776 177.555 0.221 RESID 48 (N): CA 55.070 55.070 55.631 -0.561 RESID 48 (N): CB 38.670 38.670 39.466 -0.796 RESID 48 (N): H 8.464 8.464 8.111 0.353 RESID 49 (T): N 106.742 106.742 109.547 -2.805 RESID 49 (T): HA 4.471 4.471 4.618 -0.147 RESID 49 (T): C 176.968 176.968 176.141 0.827 RESID 49 (T): CA 62.550 62.550 63.499 -0.949 RESID 49 (T): CB 72.150 72.150 70.414 1.736 RESID 49 (T): H 8.035 8.035 8.060 -0.025 RESID 50 (G): N 112.246 112.246 111.516 0.730 RESID 50 (G): C 174.055 174.055 174.548 -0.493 RESID 50 (G): CA 45.940 45.940 45.199 0.741 RESID 50 (G): H 8.323 8.323 7.754 0.569 RESID 51 (V): N 121.212 121.212 120.250 0.962 RESID 51 (V): HA 3.875 3.875 4.195 -0.320 RESID 51 (V): C 173.120 173.120 175.606 -2.486 RESID 51 (V): CA 61.380 61.380 61.267 0.112 RESID 51 (V): CB 31.890 31.890 33.298 -1.408 RESID 51 (V): H 7.429 7.429 7.465 -0.036 RESID 52 (E): N 126.158 126.158 126.291 -0.133 RESID 52 (E): HA 4.109 4.109 4.260 -0.151 RESID 52 (E): C 178.190 178.190 176.636 1.554 RESID 52 (E): CA 56.240 56.240 56.935 -0.695 RESID 52 (E): CB 30.190 30.190 29.675 0.515 RESID 52 (E): H 7.881 7.881 8.562 -0.681 RESID 53 (I): N 125.807 125.807 125.237 0.570 RESID 53 (I): HA 3.424 3.424 3.886 -0.462 RESID 53 (I): C 177.425 177.425 177.133 0.292 RESID 53 (I): CA 65.780 65.780 63.488 2.292 RESID 53 (I): CB 37.960 37.960 38.124 -0.164 RESID 53 (I): H 8.430 8.430 8.658 -0.228 RESID 54 (N): N 116.588 116.588 119.005 -2.417 RESID 54 (N): HA 4.456 4.456 4.626 -0.170 RESID 54 (N): C 178.807 178.807 176.730 2.077 RESID 54 (N): CA 55.770 55.770 56.575 -0.805 RESID 54 (N): CB 37.140 37.140 38.340 -1.200 RESID 54 (N): H 8.585 8.585 8.654 -0.069 RESID 55 (K): N 117.013 117.013 116.885 0.128 RESID 55 (K): HA 4.102 4.102 4.165 -0.063 RESID 55 (K): C 176.819 176.819 176.992 -0.173 RESID 55 (K): CA 57.560 57.560 58.044 -0.484 RESID 55 (K): CB 32.180 32.180 31.662 0.518 RESID 55 (K): H 7.661 7.661 7.585 0.076 RESID 56 (L): N 114.768 114.768 118.969 -4.201 RESID 56 (L): HA 3.927 3.927 4.317 -0.390 RESID 56 (L): C 176.702 176.702 176.659 0.043 RESID 56 (L): CA 55.920 55.920 55.187 0.733 RESID 56 (L): CB 42.020 42.020 42.024 -0.004 RESID 56 (L): H 7.690 7.690 7.282 0.408 RESID 57 (F): N 114.558 114.558 118.307 -3.749 RESID 57 (F): HA 4.448 4.448 4.808 -0.360 RESID 57 (F): C 176.319 176.319 176.771 -0.452 RESID 57 (F): CA 58.470 58.470 58.863 -0.393 RESID 57 (F): CB 40.700 40.700 39.927 0.773 RESID 57 (F): H 7.032 7.032 7.736 -0.704 RESID 58 (N): N 118.674 118.674 121.728 -3.054 RESID 58 (N): HA 4.486 4.486 4.657 -0.171 RESID 58 (N): CA 51.540 51.540 53.420 -1.880 RESID 58 (N): CB 36.910 36.910 38.530 -1.620 RESID 58 (N): H 8.659 8.659 8.740 -0.081 RESID 60 (H): HA 4.562 4.562 4.196 0.366 RESID 60 (H): C 176.309 176.309 174.683 1.626 RESID 60 (H): CA 55.920 55.920 56.045 -0.125 RESID 60 (H): CB 30.890 30.890 28.308 2.582 RESID 61 (G): N 106.925 106.925 104.728 2.197 RESID 61 (G): CA 45.180 45.180 44.632 0.548 RESID 61 (G): H 7.284 7.284 7.782 -0.498 RESID 63 (K): HA 4.048 4.048 4.567 -0.519 RESID 63 (K): C 177.435 177.435 178.325 -0.890 RESID 63 (K): CA 58.300 58.300 57.240 1.060 RESID 63 (K): CB 31.160 31.160 33.622 -2.462 RESID 64 (Y): N 119.737 119.737 121.532 -1.795 RESID 64 (Y): HA 3.656 3.656 4.051 -0.395 RESID 64 (Y): C 178.339 178.339 176.232 2.107 RESID 64 (Y): CA 61.610 61.610 62.748 -1.138 RESID 64 (Y): CB 38.900 38.900 38.793 0.107 RESID 64 (Y): H 7.644 7.644 8.101 -0.457 RESID 65 (R): N 118.236 118.236 116.754 1.482 RESID 65 (R): HA 4.210 4.210 4.244 -0.034 RESID 65 (R): C 179.816 179.816 177.522 2.294 RESID 65 (R): CA 59.090 59.090 57.797 1.293 RESID 65 (R): CB 30.160 30.160 29.087 1.073 RESID 65 (R): H 7.358 7.358 8.050 -0.692 RESID 66 (E): N 123.063 123.063 120.383 2.680 RESID 66 (E): HA 3.917 3.917 4.187 -0.270 RESID 66 (E): C 178.626 178.626 177.651 0.975 RESID 66 (E): CA 59.450 59.450 58.574 0.876 RESID 66 (E): CB 29.690 29.690 29.280 0.410 RESID 66 (E): H 8.789 8.789 8.035 0.754 RESID 67 (L): N 115.817 115.817 117.388 -1.571 RESID 67 (L): HA 4.130 4.130 4.369 -0.239 RESID 67 (L): C 176.171 176.171 176.208 -0.037 RESID 67 (L): CA 54.750 54.750 54.907 -0.157 RESID 67 (L): CB 42.020 42.020 41.773 0.247 RESID 67 (L): H 7.907 7.907 7.947 -0.040 RESID 68 (D): N 118.063 118.063 116.027 2.036 RESID 68 (D): HA 4.414 4.414 4.239 0.175 RESID 68 (D): C 177.521 177.521 176.657 0.864 RESID 68 (D): CA 54.400 54.400 54.971 -0.571 RESID 68 (D): CB 39.640 39.640 38.943 0.697 RESID 68 (D): H 7.878 7.878 7.965 -0.087 RESID 69 (L): N 115.724 115.724 118.545 -2.821 RESID 69 (L): HA 3.439 3.439 3.706 -0.267 RESID 69 (L): C 177.584 177.584 178.411 -0.827 RESID 69 (L): CA 57.480 57.480 57.354 0.126 RESID 69 (L): CB 38.700 38.700 40.631 -1.931 RESID 69 (L): H 7.285 7.285 7.644 -0.359 RESID 70 (K): N 119.751 119.751 118.671 1.080 RESID 70 (K): HA 3.961 3.961 3.755 0.206 RESID 70 (K): C 177.903 177.903 178.471 -0.568 RESID 70 (K): CA 59.480 59.480 58.736 0.744 RESID 70 (K): CB 31.980 31.980 31.727 0.253 RESID 70 (K): H 8.601 8.601 7.766 0.835 RESID 71 (N): N 113.386 113.386 116.954 -3.568 RESID 71 (N): HA 4.726 4.726 4.481 0.245 RESID 71 (N): C 176.808 176.808 176.977 -0.169 RESID 71 (N): CA 54.370 54.370 55.774 -1.404 RESID 71 (N): CB 39.960 39.960 38.461 1.499 RESID 71 (N): H 6.965 6.965 7.799 -0.834 RESID 72 (K): N 118.475 118.475 118.780 -0.305 RESID 72 (K): HA 4.149 4.149 4.224 -0.075 RESID 72 (K): C 178.849 178.849 178.168 0.681 RESID 72 (K): CA 57.920 57.920 58.261 -0.341 RESID 72 (K): CB 34.030 34.030 32.860 1.170 RESID 72 (K): H 8.113 8.113 7.529 0.584 RESID 73 (L): N 120.458 120.458 120.295 0.163 RESID 73 (L): HA 3.599 3.599 3.952 -0.353 RESID 73 (L): C 178.126 178.126 178.328 -0.202 RESID 73 (L): CA 58.830 58.830 57.245 1.585 RESID 73 (L): CB 40.900 40.900 41.610 -0.710 RESID 73 (L): H 8.549 8.549 8.108 0.441 RESID 74 (Q): N 112.719 112.719 114.584 -1.865 RESID 74 (Q): HA 4.178 4.178 4.185 -0.007 RESID 74 (Q): C 176.883 176.883 176.914 -0.031 RESID 74 (Q): CA 57.250 57.250 57.686 -0.436 RESID 74 (Q): CB 28.430 28.430 28.144 0.286 RESID 74 (Q): H 7.918 7.918 7.773 0.145 RESID 75 (T): N 108.336 108.336 113.676 -5.340 RESID 75 (T): HA 4.410 4.410 4.448 -0.038 RESID 75 (T): C 174.619 174.619 174.862 -0.243 RESID 75 (T): CA 61.760 61.760 62.294 -0.534 RESID 75 (T): CB 69.950 69.950 69.736 0.214 RESID 75 (T): H 7.620 7.620 7.561 0.059 RESID 76 (L): N 122.754 122.754 121.191 1.563 RESID 76 (L): HA 4.488 4.488 4.625 -0.137 RESID 76 (L): C 177.234 177.234 176.009 1.225 RESID 76 (L): CA 54.190 54.190 54.145 0.045 RESID 76 (L): CB 44.040 44.040 42.386 1.653 RESID 76 (L): H 7.191 7.191 7.596 -0.405 RESID 77 (S): N 119.431 119.431 113.167 6.264 RESID 77 (S): HA 4.465 4.465 4.658 -0.193 RESID 77 (S): C 175.320 175.320 174.903 0.417 RESID 77 (S): CA 57.360 57.360 57.170 0.190 RESID 77 (S): CB 65.080 65.080 64.912 0.168 RESID 77 (S): H 9.367 9.367 8.098 1.269 RESID 78 (D): N 122.766 122.766 122.620 0.146 RESID 78 (D): HA 4.195 4.195 4.321 -0.126 RESID 78 (D): C 178.211 178.211 178.084 0.127 RESID 78 (D): CA 58.470 58.470 58.153 0.317 RESID 78 (D): CB 39.460 39.460 40.752 -1.292 RESID 78 (D): H 9.055 9.055 8.852 0.203 RESID 79 (D): N 117.917 117.917 119.264 -1.347 RESID 79 (D): HA 4.275 4.275 4.373 -0.098 RESID 79 (D): C 179.179 179.179 177.938 1.241 RESID 79 (D): CA 58.000 58.000 57.431 0.569 RESID 79 (D): CB 40.310 40.310 40.816 -0.506 RESID 79 (D): H 8.245 8.245 8.600 -0.355 RESID 80 (E): N 120.229 120.229 119.354 0.875 RESID 80 (E): HA 3.917 3.917 4.287 -0.370 RESID 80 (E): C 180.369 180.369 179.103 1.266 RESID 80 (E): CA 59.300 59.300 59.003 0.297 RESID 80 (E): CB 30.920 30.920 29.409 1.511 RESID 80 (E): H 7.732 7.732 7.652 0.080 RESID 81 (K): N 120.163 120.163 119.697 0.466 RESID 81 (K): HA 3.846 3.846 4.308 -0.462 RESID 81 (K): C 177.956 177.956 179.243 -1.287 RESID 81 (K): CA 60.940 60.940 59.471 1.469 RESID 81 (K): CB 33.620 33.620 32.593 1.027 RESID 81 (K): H 8.340 8.340 7.455 0.885 RESID 82 (L): N 117.478 117.478 119.635 -2.157 RESID 82 (L): HA 3.673 3.673 3.674 -0.001 RESID 82 (L): C 178.870 178.870 178.804 0.066 RESID 82 (L): CA 57.770 57.770 58.243 -0.473 RESID 82 (L): CB 41.750 41.750 41.544 0.206 RESID 82 (L): H 8.161 8.161 8.067 0.094 RESID 83 (E): N 119.824 119.824 119.490 0.334 RESID 83 (E): HA 3.740 3.740 3.978 -0.238 RESID 83 (E): C 179.009 179.009 179.425 -0.416 RESID 83 (E): CA 59.480 59.480 59.489 -0.009 RESID 83 (E): CB 29.340 29.340 29.493 -0.153 RESID 83 (E): H 7.999 7.999 7.925 0.074 RESID 84 (L): N 119.684 119.684 119.945 -0.261 RESID 84 (L): HA 3.942 3.942 3.957 -0.015 RESID 84 (L): C 179.264 179.264 179.157 0.107 RESID 84 (L): CA 58.090 58.090 57.904 0.186 RESID 84 (L): CB 42.310 42.310 41.843 0.467 RESID 84 (L): H 7.470 7.470 7.800 -0.330 RESID 85 (L): N 119.086 119.086 118.537 0.549 RESID 85 (L): HA 3.384 3.384 3.705 -0.321 RESID 85 (L): C 176.064 176.064 179.128 -3.064 RESID 85 (L): CA 57.860 57.860 57.202 0.658 RESID 85 (L): CB 42.360 42.360 41.051 1.308 RESID 85 (L): H 7.726 7.726 7.691 0.035 RESID 86 (S): N 105.708 105.708 113.000 -7.292 RESID 86 (S): HA 4.283 4.283 4.786 -0.503 RESID 86 (S): C 176.351 176.351 175.907 0.444 RESID 86 (S): CA 60.380 60.380 60.352 0.028 RESID 86 (S): CB 64.400 64.400 63.333 1.067 RESID 86 (S): H 7.617 7.617 7.934 -0.317 RESID 87 (S): N 115.392 115.392 115.654 -0.262 RESID 87 (S): HA 4.345 4.345 4.394 -0.049 RESID 87 (S): C 174.534 174.534 174.347 0.187 RESID 87 (S): CA 59.820 59.820 60.734 -0.914 RESID 87 (S): CB 64.340 64.340 63.964 0.376 RESID 87 (S): H 7.644 7.644 7.918 -0.274 RESID 88 (D): N 120.295 120.295 119.994 0.301 RESID 88 (D): HA 4.604 4.604 4.771 -0.167 RESID 88 (D): C 175.618 175.618 176.026 -0.408 RESID 88 (D): CA 54.010 54.010 53.286 0.723 RESID 88 (D): CB 41.020 41.020 42.848 -1.828 RESID 88 (D): H 7.104 7.104 7.656 -0.552 RESID 89 (G): N 111.841 111.841 111.839 0.002 RESID 89 (G): C 176.171 176.171 175.049 1.122 RESID 89 (G): CA 47.680 47.680 46.450 1.230 RESID 89 (G): H 9.325 9.325 8.843 0.482 RESID 90 (M): N 117.877 117.877 117.591 0.286 RESID 90 (M): HA 4.075 4.075 4.426 -0.351 RESID 90 (M): C 178.456 178.456 177.740 0.716 RESID 90 (M): CA 56.400 56.400 55.806 0.594 RESID 90 (M): CB 30.540 30.540 32.172 -1.632 RESID 90 (M): H 8.593 8.593 7.685 0.908 RESID 91 (L): N 118.027 118.027 119.643 -1.616 RESID 91 (L): HA 4.279 4.279 4.140 0.139 RESID 91 (L): C 176.298 176.298 176.538 -0.240 RESID 91 (L): CA 55.460 55.460 56.419 -0.959 RESID 91 (L): CB 43.130 43.130 42.213 0.917 RESID 91 (L): H 8.224 8.224 7.632 0.592 RESID 92 (V): N 120.960 120.960 117.039 3.921 RESID 92 (V): HA 4.001 4.001 4.280 -0.279 RESID 92 (V): C 175.990 175.990 176.227 -0.237 RESID 92 (V): CA 61.150 61.150 61.720 -0.570 RESID 92 (V): CB 32.270 32.270 32.658 -0.388 RESID 92 (V): H 7.093 7.093 7.053 0.040 RESID 93 (K): N 130.687 130.687 125.915 4.772 RESID 93 (K): HA 3.706 3.706 4.207 -0.501 RESID 93 (K): C 171.855 171.855 177.123 -5.268 RESID 93 (K): CA 57.920 57.920 56.326 1.594 RESID 93 (K): CB 32.800 32.800 31.262 1.538 RESID 93 (K): H 8.442 8.442 8.240 0.202 RESID 94 (R): N 115.791 115.791 123.920 -8.129 RESID 94 (R): H 7.676 7.676 8.262 -0.586 RESID 95 (P): C 175.108 175.108 175.454 -0.346 RESID 96 (L): N 128.494 128.494 126.071 2.423 RESID 96 (L): HA 4.981 4.981 5.339 -0.358 RESID 96 (L): C 173.216 173.216 174.127 -0.911 RESID 96 (L): CA 54.870 54.870 53.953 0.917 RESID 96 (L): CB 43.660 43.660 46.842 -3.182 RESID 96 (L): H 8.246 8.246 8.568 -0.322 RESID 97 (A): N 131.035 131.035 127.298 3.737 RESID 97 (A): HA 5.870 5.870 5.340 0.530 RESID 97 (A): C 174.938 174.938 174.893 0.045 RESID 97 (A): CA 49.850 49.850 51.128 -1.278 RESID 97 (A): CB 20.070 20.070 22.335 -2.265 RESID 97 (A): H 8.839 8.839 9.133 -0.294 RESID 98 (V): N 119.830 119.830 124.233 -4.403 RESID 98 (V): HA 5.556 5.556 5.462 0.094 RESID 98 (V): C 173.896 173.896 173.571 0.325 RESID 98 (V): CA 59.270 59.270 59.730 -0.460 RESID 98 (V): CB 35.970 35.970 36.673 -0.703 RESID 98 (V): H 8.824 8.824 8.781 0.043 RESID 99 (M): N 127.537 127.537 123.297 4.240 RESID 99 (M): HA 4.430 4.430 4.976 -0.546 RESID 99 (M): CA 56.710 56.710 53.707 3.003 RESID 99 (M): CB 31.050 31.050 36.583 -5.532 RESID 99 (M): H 8.873 8.873 8.999 -0.126 RESID 100 (G): C 173.024 173.024 174.789 -1.765 RESID 100 (G): CA 47.970 47.970 47.120 0.850 RESID 101 (D): N 124.308 124.308 118.210 6.098 RESID 101 (D): HA 4.199 4.199 4.724 -0.525 RESID 101 (D): C 175.172 175.172 176.413 -1.241 RESID 101 (D): CA 53.310 53.310 55.816 -2.506 RESID 101 (D): CB 40.170 40.170 41.355 -1.185 RESID 101 (D): H 8.257 8.257 8.326 -0.069 RESID 102 (K): N 121.002 121.002 117.620 3.382 RESID 102 (K): HA 4.406 4.406 4.700 -0.294 RESID 102 (K): C 174.257 174.257 174.589 -0.332 RESID 102 (K): CA 55.370 55.370 54.752 0.618 RESID 102 (K): CB 36.230 36.230 35.658 0.572 RESID 102 (K): H 8.108 8.108 7.964 0.144 RESID 103 (I): N 118.488 118.488 119.420 -0.932 RESID 103 (I): HA 5.859 5.859 5.235 0.624 RESID 103 (I): C 173.652 173.652 174.102 -0.450 RESID 103 (I): CA 58.620 58.620 60.146 -1.526 RESID 103 (I): CB 42.250 42.250 41.773 0.477 RESID 103 (I): H 8.038 8.038 8.251 -0.213 RESID 104 (T): N 115.441 115.441 116.100 -0.659 RESID 104 (T): HA 4.524 4.524 4.705 -0.181 RESID 104 (T): C 173.503 173.503 172.700 0.803 RESID 104 (T): CA 60.660 60.660 60.507 0.153 RESID 104 (T): CB 72.460 72.460 71.917 0.543 RESID 104 (T): H 9.360 9.360 9.281 0.079 RESID 105 (L): N 123.352 123.352 126.946 -3.594 RESID 105 (L): HA 5.023 5.023 4.657 0.366 RESID 105 (L): C 178.860 178.860 178.292 0.568 RESID 105 (L): CA 53.040 53.040 54.931 -1.891 RESID 105 (L): CB 44.290 44.290 43.245 1.045 RESID 105 (L): H 8.857 8.857 8.551 0.306 RESID 106 (G): N 108.363 108.363 113.169 -4.806 RESID 106 (G): C 172.100 172.100 173.154 -1.054 RESID 106 (G): CA 44.870 44.870 44.774 0.096 RESID 106 (G): H 8.241 8.241 8.564 -0.323 RESID 107 (F): HA 4.688 4.688 4.576 0.112 RESID 107 (F): CA 58.000 58.000 57.285 0.715 RESID 107 (F): CB 41.620 41.620 38.984 2.636 RESID 108 (K): N 129.677 129.677 128.240 1.437 RESID 108 (K): HA 3.902 3.902 4.145 -0.243 RESID 108 (K): CA 54.650 54.650 54.056 0.594 RESID 108 (K): CB 34.130 34.130 31.403 2.727 RESID 108 (K): H 7.351 7.351 7.272 0.079 RESID 109 (E): HA 2.960 2.960 3.269 -0.309 RESID 109 (E): C 177.255 177.255 176.613 0.642 RESID 109 (E): CA 60.840 60.840 59.905 0.935 RESID 109 (E): CB 29.300 29.300 29.227 0.073 RESID 110 (D): N 115.831 115.831 118.481 -2.650 RESID 110 (D): HA 4.157 4.157 4.208 -0.051 RESID 110 (D): C 178.456 178.456 178.497 -0.041 RESID 110 (D): CA 56.910 56.910 57.776 -0.866 RESID 110 (D): CB 39.210 39.210 40.358 -1.148 RESID 110 (D): H 8.654 8.654 8.467 0.187 RESID 111 (Q): N 119.458 119.458 118.008 1.450 RESID 111 (Q): HA 4.081 4.081 3.922 0.159 RESID 111 (Q): C 179.189 179.189 178.295 0.894 RESID 111 (Q): CA 58.140 58.140 58.346 -0.206 RESID 111 (Q): CB 28.850 28.850 27.971 0.879 RESID 111 (Q): H 6.993 6.993 8.336 -1.343 RESID 112 (Y): N 124.973 124.973 119.145 5.828 RESID 112 (Y): HA 3.927 3.927 4.219 -0.292 RESID 112 (Y): C 178.254 178.254 178.055 0.199 RESID 112 (Y): CA 62.690 62.690 59.903 2.788 RESID 112 (Y): CB 36.660 36.660 37.630 -0.970 RESID 112 (Y): H 8.289 8.289 8.103 0.186 RESID 113 (K): N 118.329 118.329 118.794 -0.465 RESID 113 (K): HA 3.913 3.913 4.173 -0.260 RESID 113 (K): C 178.296 178.296 178.240 0.056 RESID 113 (K): CA 60.080 60.080 58.756 1.324 RESID 113 (K): CB 32.810 32.810 32.129 0.681 RESID 113 (K): H 8.310 8.310 8.075 0.235 RESID 114 (E): N 115.605 115.605 118.535 -2.930 RESID 114 (E): HA 3.896 3.896 4.266 -0.370 RESID 114 (E): C 177.308 177.308 177.892 -0.584 RESID 114 (E): CA 58.310 58.310 58.577 -0.267 RESID 114 (E): CB 30.140 30.140 30.042 0.098 RESID 114 (E): H 7.603 7.603 7.907 -0.304 RESID 115 (T): N 112.256 112.256 114.223 -1.967 RESID 115 (T): HA 3.666 3.666 4.228 -0.562 RESID 115 (T): C 174.672 174.672 175.655 -0.983 RESID 115 (T): CA 65.710 65.710 64.047 1.663 RESID 115 (T): CB 68.700 68.700 69.192 -0.492 RESID 115 (T): H 7.591 7.591 8.012 -0.421 RESID 116 (W): N 116.495 116.495 120.365 -3.870 RESID 116 (W): HA 5.303 5.303 4.413 0.890 RESID 116 (W): C 176.553 176.553 176.811 -0.258 RESID 116 (W): CA 55.620 55.620 58.037 -2.417 RESID 116 (W): CB 31.430 31.430 29.592 1.838 RESID 116 (W): H 7.661 7.661 7.537 0.124 RESID 117 (L): N 116.588 116.588 116.349 0.239 RESID 117 (L): HA 4.602 4.602 4.398 0.204 RESID 117 (L): C 175.788 175.788 176.907 -1.119 RESID 117 (L): CA 53.860 53.860 54.581 -0.721 RESID 117 (L): CB 40.880 40.880 42.286 -1.406 RESID 117 (L): H 6.922 6.922 7.527 -0.605 N HA C CA CB H RESID 3 (K): -0.189 0.197 -2.473 1.875 2.246 0.059 RESID 4 (F): 0.828 0.135 -1.398 0.720 3.879 0.427 RESID 5 (Y): -1.591 0.136 0.841 -0.374 -0.501 0.894 RESID 6 (Q): -2.221 -0.334 -1.720 0.006 -2.136 0.371 RESID 7 (Y): -4.774 0.002 ----- -2.079 3.703 -1.484 RESID 12 (T): ----- -0.176 -0.331 -0.556 0.202 ----- RESID 13 (C): -4.278 -0.107 -1.460 1.547 6.838 0.554 RESID 14 (K): 0.269 -0.072 0.148 0.134 0.284 -0.482 RESID 15 (K): -0.168 -0.392 -1.047 0.229 0.696 -0.155 RESID 16 (A): 1.727 -1.371 -1.387 -0.729 0.968 -0.824 RESID 17 (A): 0.102 -0.315 -0.892 0.341 -1.036 0.022 RESID 18 (K): -4.056 -0.138 0.209 0.275 -0.061 -0.292 RESID 19 (F): 0.213 -0.040 -0.389 0.067 -0.127 -0.447 RESID 20 (L): 0.329 0.319 1.156 0.532 -0.317 0.204 RESID 21 (D): 0.297 -0.001 1.916 0.698 -0.498 0.844 RESID 22 (E): 2.987 -0.281 0.209 0.637 -0.578 0.826 RESID 23 (Y): -1.175 -0.186 0.319 0.712 0.643 -0.103 RESID 24 (G): 2.035 ----- -0.327 1.584 ----- 0.417 RESID 25 (V): 3.126 -0.214 0.001 0.505 -0.112 0.269 RESID 26 (S): 0.271 -0.110 0.088 0.498 1.496 -0.063 RESID 27 (Y): -1.455 -0.228 -2.014 0.845 -0.652 -0.036 RESID 28 (E): 1.991 -0.006 ----- -0.526 -0.255 -0.121 RESID 29 (P): ----- 0.636 1.218 -0.978 0.880 ----- RESID 30 (I): 8.647 -0.315 0.436 1.832 1.747 1.704 RESID 31 (D): 7.253 -0.522 -0.969 -1.088 0.548 0.264 RESID 32 (I): 1.934 -0.149 -2.245 -0.150 1.868 0.471 RESID 33 (V): 4.851 -0.229 -0.725 1.309 0.741 0.434 RESID 34 (Q): 1.276 -0.129 0.712 -0.039 0.689 0.269 RESID 35 (H): 0.607 0.057 -0.278 -0.791 -1.304 0.518 RESID 36 (T): -0.877 -0.365 ----- 0.124 1.480 -0.381 RESID 37 (P): ----- -0.104 -1.069 0.107 -2.187 ----- RESID 38 (T): -2.054 -0.030 -0.964 -0.019 1.874 0.320 RESID 39 (I): -1.362 -0.151 -0.141 1.431 0.368 0.209 RESID 40 (N): -1.054 -0.094 1.076 -0.491 -0.003 -0.308 RESID 41 (E): 1.197 -0.080 1.301 0.413 0.602 0.307 RESID 42 (F): -0.068 0.036 0.879 1.150 0.597 0.442 RESID 43 (K): 0.849 -0.166 0.872 1.287 0.397 0.526 RESID 44 (T): 1.041 -0.154 -1.338 0.079 0.008 0.092 RESID 45 (I): 2.871 -0.025 2.580 1.053 1.285 0.278 RESID 46 (I): 2.423 -0.403 0.977 1.008 0.104 0.499 RESID 47 (A): 2.221 -0.069 0.872 0.138 -0.164 0.388 RESID 48 (N): -1.430 -0.293 0.221 -0.561 -0.796 0.353 RESID 49 (T): -2.805 -0.147 0.827 -0.949 1.736 -0.025 RESID 50 (G): 0.730 ----- -0.493 0.741 ----- 0.569 RESID 51 (V): 0.962 -0.320 -2.486 0.112 -1.408 -0.036 RESID 52 (E): -0.133 -0.151 1.554 -0.695 0.515 -0.681 RESID 53 (I): 0.570 -0.462 0.292 2.292 -0.164 -0.228 RESID 54 (N): -2.417 -0.170 2.077 -0.805 -1.200 -0.069 RESID 55 (K): 0.128 -0.063 -0.173 -0.484 0.518 0.076 RESID 56 (L): -4.201 -0.390 0.043 0.733 -0.004 0.408 RESID 57 (F): -3.749 -0.360 -0.452 -0.393 0.773 -0.704 RESID 58 (N): -3.054 -0.171 ----- -1.880 -1.620 -0.081 RESID 60 (H): ----- 0.366 1.626 -0.125 2.582 ----- RESID 61 (G): 2.197 ----- ----- 0.548 ----- -0.498 RESID 63 (K): ----- -0.519 -0.890 1.060 -2.462 ----- RESID 64 (Y): -1.795 -0.395 2.107 -1.138 0.107 -0.457 RESID 65 (R): 1.482 -0.034 2.294 1.293 1.073 -0.692 RESID 66 (E): 2.680 -0.270 0.975 0.876 0.410 0.754 RESID 67 (L): -1.571 -0.239 -0.037 -0.157 0.247 -0.040 RESID 68 (D): 2.036 0.175 0.864 -0.571 0.697 -0.087 RESID 69 (L): -2.821 -0.267 -0.827 0.126 -1.931 -0.359 RESID 70 (K): 1.080 0.206 -0.568 0.744 0.253 0.835 RESID 71 (N): -3.568 0.245 -0.169 -1.404 1.499 -0.834 RESID 72 (K): -0.305 -0.075 0.681 -0.341 1.170 0.584 RESID 73 (L): 0.163 -0.353 -0.202 1.585 -0.710 0.441 RESID 74 (Q): -1.865 -0.007 -0.031 -0.436 0.286 0.145 RESID 75 (T): -5.340 -0.038 -0.243 -0.534 0.214 0.059 RESID 76 (L): 1.563 -0.137 1.225 0.045 1.653 -0.405 RESID 77 (S): 6.264 -0.193 0.417 0.190 0.168 1.269 RESID 78 (D): 0.146 -0.126 0.127 0.317 -1.292 0.203 RESID 79 (D): -1.347 -0.098 1.241 0.569 -0.506 -0.355 RESID 80 (E): 0.875 -0.370 1.266 0.297 1.511 0.080 RESID 81 (K): 0.466 -0.462 -1.287 1.469 1.027 0.885 RESID 82 (L): -2.157 -0.001 0.066 -0.473 0.206 0.094 RESID 83 (E): 0.334 -0.238 -0.416 -0.009 -0.153 0.074 RESID 84 (L): -0.261 -0.015 0.107 0.186 0.467 -0.330 RESID 85 (L): 0.549 -0.321 -3.064 0.658 1.308 0.035 RESID 86 (S): -7.292 -0.503 0.444 0.028 1.067 -0.317 RESID 87 (S): -0.262 -0.049 0.187 -0.914 0.376 -0.274 RESID 88 (D): 0.301 -0.167 -0.408 0.723 -1.828 -0.552 RESID 89 (G): 0.002 ----- 1.122 1.230 ----- 0.482 RESID 90 (M): 0.286 -0.351 0.716 0.594 -1.632 0.908 RESID 91 (L): -1.616 0.139 -0.240 -0.959 0.917 0.592 RESID 92 (V): 3.921 -0.279 -0.237 -0.570 -0.388 0.040 RESID 93 (K): 4.772 -0.501 -5.268 1.594 1.538 0.202 RESID 94 (R): -8.129 ----- ----- ----- ----- -0.586 RESID 95 (P): ----- ----- -0.346 ----- ----- ----- RESID 96 (L): 2.423 -0.358 -0.911 0.917 -3.182 -0.322 RESID 97 (A): 3.737 0.530 0.045 -1.278 -2.265 -0.294 RESID 98 (V): -4.403 0.094 0.325 -0.460 -0.703 0.043 RESID 99 (M): 4.240 -0.546 ----- 3.003 -5.532 -0.126 RESID 100 (G): ----- ----- -1.765 0.850 ----- ----- RESID 101 (D): 6.098 -0.525 -1.241 -2.506 -1.185 -0.069 RESID 102 (K): 3.382 -0.294 -0.332 0.618 0.572 0.144 RESID 103 (I): -0.932 0.624 -0.450 -1.526 0.477 -0.213 RESID 104 (T): -0.659 -0.181 0.803 0.153 0.543 0.079 RESID 105 (L): -3.594 0.366 0.568 -1.891 1.045 0.306 RESID 106 (G): -4.806 ----- -1.054 0.096 ----- -0.323 RESID 107 (F): ----- 0.112 ----- 0.715 2.636 ----- RESID 108 (K): 1.437 -0.243 ----- 0.594 2.727 0.079 RESID 109 (E): ----- -0.309 0.642 0.935 0.073 ----- RESID 110 (D): -2.650 -0.051 -0.041 -0.866 -1.148 0.187 RESID 111 (Q): 1.450 0.159 0.894 -0.206 0.879 -1.343 RESID 112 (Y): 5.828 -0.292 0.199 2.788 -0.970 0.186 RESID 113 (K): -0.465 -0.260 0.056 1.324 0.681 0.235 RESID 114 (E): -2.930 -0.370 -0.584 -0.267 0.098 -0.304 RESID 115 (T): -1.967 -0.562 -0.983 1.663 -0.492 -0.421 RESID 116 (W): -3.870 0.890 -0.258 -2.417 1.838 0.124 RESID 117 (L): 0.239 0.204 -1.119 -0.721 -1.406 -0.605 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 101 Average Difference: -0.040 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 114 Average Difference: 0.111 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 101 Average Difference: 0.080 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 108 Average Difference: -0.188 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 102 Average Difference: -0.278 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 101 Average Difference: -0.050 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 121.962 2.386 RESID 2 (I): HA 3.576 3.576 3.757 -0.181 RESID 2 (I): C 175.884 175.884 175.521 0.363 RESID 2 (I): CA 62.790 62.790 62.256 0.534 RESID 2 (I): CB 40.400 40.400 36.424 3.976 RESID 2 (I): H 7.539 7.539 8.259 -0.720 RESID 3 (K): N 128.600 128.600 128.343 0.257 RESID 3 (K): HA 4.335 4.335 4.123 0.212 RESID 3 (K): C 173.322 173.322 175.677 -2.355 RESID 3 (K): CA 56.630 56.630 55.535 1.095 RESID 3 (K): CB 32.800 32.800 31.202 1.598 RESID 3 (K): H 8.524 8.524 8.360 0.164 RESID 4 (F): N 128.560 128.560 127.425 1.135 RESID 4 (F): HA 4.835 4.835 4.792 0.043 RESID 4 (F): C 172.546 172.546 174.309 -1.763 RESID 4 (F): CA 56.570 56.570 55.775 0.795 RESID 4 (F): CB 42.600 42.600 38.859 3.741 RESID 4 (F): H 8.412 8.412 8.027 0.385 RESID 5 (Y): N 125.785 125.785 127.412 -1.627 RESID 5 (Y): HA 5.126 5.126 5.052 0.074 RESID 5 (Y): C 175.852 175.852 175.138 0.714 RESID 5 (Y): CA 57.980 57.980 58.214 -0.234 RESID 5 (Y): CB 38.550 38.550 39.053 -0.503 RESID 5 (Y): H 9.313 9.313 8.535 0.778 RESID 6 (Q): N 117.436 117.436 118.204 -0.768 RESID 6 (Q): HA 4.622 4.622 4.783 -0.161 RESID 6 (Q): C 171.951 171.951 173.419 -1.468 RESID 6 (Q): CA 53.430 53.430 54.525 -1.095 RESID 6 (Q): CB 30.490 30.490 32.462 -1.972 RESID 6 (Q): H 9.110 9.110 8.789 0.321 RESID 7 (Y): N 116.309 116.309 120.685 -4.376 RESID 7 (Y): HA 4.953 4.953 4.665 0.288 RESID 7 (Y): CA 56.130 56.130 58.948 -2.818 RESID 7 (Y): CB 42.860 42.860 41.294 1.567 RESID 7 (Y): H 7.075 7.075 8.601 -1.526 RESID 12 (T): HA 3.868 3.868 4.106 -0.238 RESID 12 (T): C 176.203 176.203 176.086 0.117 RESID 12 (T): CA 65.930 65.930 66.761 -0.831 RESID 12 (T): CB 68.630 68.630 68.373 0.257 RESID 13 (C): N 116.721 116.721 120.895 -4.174 RESID 13 (C): HA 4.231 4.231 4.394 -0.163 RESID 13 (C): C 174.938 174.938 176.240 -1.302 RESID 13 (C): CA 63.790 63.790 62.800 0.990 RESID 13 (C): CB 33.590 33.590 27.383 6.207 RESID 13 (C): H 8.441 8.441 8.586 -0.145 RESID 14 (K): N 119.429 119.429 119.020 0.409 RESID 14 (K): HA 4.037 4.037 4.063 -0.026 RESID 14 (K): C 179.370 179.370 179.175 0.195 RESID 14 (K): CA 59.150 59.150 58.815 0.336 RESID 14 (K): CB 32.270 32.270 31.887 0.383 RESID 14 (K): H 7.805 7.805 8.242 -0.437 RESID 15 (K): N 119.379 119.379 119.296 0.083 RESID 15 (K): HA 3.677 3.677 4.024 -0.347 RESID 15 (K): C 177.999 177.999 179.062 -1.063 RESID 15 (K): CA 59.270 59.270 58.904 0.366 RESID 15 (K): CB 32.630 32.630 31.772 0.858 RESID 15 (K): H 7.612 7.612 7.329 0.283 RESID 16 (A): N 122.940 122.940 121.232 1.708 RESID 16 (A): HA 2.906 2.906 4.255 -1.349 RESID 16 (A): C 177.999 177.999 179.295 -1.296 RESID 16 (A): CA 54.370 54.370 54.912 -0.542 RESID 16 (A): CB 19.270 19.270 17.875 1.395 RESID 16 (A): H 7.346 7.346 8.075 -0.729 RESID 17 (A): N 120.093 120.093 120.308 -0.215 RESID 17 (A): HA 2.965 2.965 2.902 0.063 RESID 17 (A): C 178.466 178.466 179.040 -0.574 RESID 17 (A): CA 54.870 54.870 54.629 0.241 RESID 17 (A): CB 17.270 17.270 18.050 -0.780 RESID 17 (A): H 7.959 7.959 7.777 0.182 RESID 18 (K): N 115.894 115.894 119.361 -3.467 RESID 18 (K): HA 3.965 3.965 4.130 -0.165 RESID 18 (K): C 178.647 178.647 178.621 0.026 RESID 18 (K): CA 58.910 58.910 58.501 0.409 RESID 18 (K): CB 32.180 32.180 32.206 -0.026 RESID 18 (K): H 7.565 7.565 7.942 -0.377 RESID 19 (F): N 120.854 120.854 120.788 0.066 RESID 19 (F): HA 4.239 4.239 4.391 -0.152 RESID 19 (F): C 176.925 176.925 177.452 -0.527 RESID 19 (F): CA 61.730 61.730 60.733 0.997 RESID 19 (F): CB 39.140 39.140 39.259 -0.119 RESID 19 (F): H 7.496 7.496 7.899 -0.403 RESID 20 (L): N 118.913 118.913 119.076 -0.163 RESID 20 (L): HA 3.898 3.898 3.672 0.226 RESID 20 (L): C 179.657 179.657 178.798 0.859 RESID 20 (L): CA 58.330 58.330 58.021 0.309 RESID 20 (L): CB 40.460 40.460 41.118 -0.658 RESID 20 (L): H 8.012 8.012 8.045 -0.033 RESID 21 (D): N 118.448 118.448 118.450 -0.002 RESID 21 (D): HA 4.456 4.456 4.409 0.047 RESID 21 (D): C 180.358 180.358 178.490 1.868 RESID 21 (D): CA 57.680 57.680 57.225 0.455 RESID 21 (D): CB 40.520 40.520 41.032 -0.512 RESID 21 (D): H 8.814 8.814 8.168 0.646 RESID 22 (E): N 122.661 122.661 119.545 3.116 RESID 22 (E): HA 3.742 3.742 4.071 -0.329 RESID 22 (E): C 178.371 178.371 177.965 0.406 RESID 22 (E): CA 59.240 59.240 58.660 0.580 RESID 22 (E): CB 28.780 28.780 29.595 -0.815 RESID 22 (E): H 8.544 8.544 7.776 0.768 RESID 23 (Y): N 114.768 114.768 116.100 -1.332 RESID 23 (Y): HA 4.250 4.250 4.550 -0.300 RESID 23 (Y): C 175.724 175.724 175.192 0.532 RESID 23 (Y): CA 59.070 59.070 57.867 1.203 RESID 23 (Y): CB 39.020 39.020 38.226 0.794 RESID 23 (Y): H 7.522 7.522 7.648 -0.126 RESID 24 (G): N 110.449 110.449 108.278 2.171 RESID 24 (G): C 174.534 174.534 174.599 -0.065 RESID 24 (G): CA 47.120 47.120 45.757 1.363 RESID 24 (G): H 7.792 7.792 7.392 0.400 RESID 25 (V): N 122.714 122.714 119.577 3.137 RESID 25 (V): HA 3.959 3.959 4.173 -0.214 RESID 25 (V): C 176.266 176.266 175.654 0.612 RESID 25 (V): CA 62.000 62.000 61.512 0.488 RESID 25 (V): CB 32.480 32.480 33.406 -0.925 RESID 25 (V): H 8.393 8.393 8.013 0.380 RESID 26 (S): N 123.498 123.498 124.690 -1.192 RESID 26 (S): HA 4.351 4.351 4.498 -0.147 RESID 26 (S): C 173.513 173.513 173.154 0.359 RESID 26 (S): CA 59.040 59.040 58.199 0.841 RESID 26 (S): CB 63.530 63.530 62.719 0.811 RESID 26 (S): H 8.559 8.559 8.668 -0.109 RESID 27 (Y): N 119.756 119.756 122.907 -3.151 RESID 27 (Y): HA 4.983 4.983 5.052 -0.069 RESID 27 (Y): C 172.355 172.355 175.057 -2.702 RESID 27 (Y): CA 55.750 55.750 54.712 1.038 RESID 27 (Y): CB 40.730 40.730 40.706 0.024 RESID 27 (Y): H 7.838 7.838 7.713 0.125 RESID 28 (E): N 123.126 123.126 119.549 3.577 RESID 28 (E): HA 4.728 4.728 4.740 -0.012 RESID 28 (E): CA 51.420 51.420 52.240 -0.820 RESID 28 (E): CB 31.790 31.790 31.719 0.071 RESID 28 (E): H 9.006 9.006 8.833 0.173 RESID 29 (P): HA 5.619 5.619 4.925 0.694 RESID 29 (P): C 177.276 177.276 176.183 1.093 RESID 29 (P): CA 61.820 61.820 62.844 -1.024 RESID 29 (P): CB 31.890 31.890 31.042 0.848 RESID 30 (I): N 127.043 127.043 119.383 7.660 RESID 30 (I): HA 4.104 4.104 4.474 -0.370 RESID 30 (I): C 174.948 174.948 174.226 0.722 RESID 30 (I): CA 60.360 60.360 58.704 1.656 RESID 30 (I): CB 42.210 42.210 40.928 1.282 RESID 30 (I): H 9.148 9.148 8.180 0.968 RESID 31 (D): N 128.946 128.946 123.026 5.920 RESID 31 (D): HA 4.892 4.892 5.494 -0.602 RESID 31 (D): C 176.373 176.373 177.460 -1.087 RESID 31 (D): CA 54.600 54.600 55.538 -0.938 RESID 31 (D): CB 42.920 42.920 41.448 1.472 RESID 31 (D): H 9.092 9.092 8.912 0.180 RESID 32 (I): N 127.576 127.576 127.856 -0.280 RESID 32 (I): HA 4.092 4.092 4.151 -0.059 RESID 32 (I): C 174.013 174.013 176.309 -2.296 RESID 32 (I): CA 62.520 62.520 63.759 -1.239 RESID 32 (I): CB 40.750 40.750 38.597 2.153 RESID 32 (I): H 9.362 9.362 8.409 0.953 RESID 33 (V): N 123.498 123.498 117.552 5.946 RESID 33 (V): HA 3.643 3.643 3.872 -0.229 RESID 33 (V): C 176.819 176.819 177.579 -0.760 RESID 33 (V): CA 65.050 65.050 64.094 0.956 RESID 33 (V): CB 31.970 31.970 30.950 1.020 RESID 33 (V): H 8.445 8.445 7.895 0.550 RESID 34 (Q): N 119.897 119.897 118.211 1.686 RESID 34 (Q): HA 3.953 3.953 3.965 -0.012 RESID 34 (Q): C 176.734 176.734 175.776 0.958 RESID 34 (Q): CA 57.540 57.540 57.710 -0.170 RESID 34 (Q): CB 29.860 29.860 29.028 0.832 RESID 34 (Q): H 8.650 8.650 8.125 0.525 RESID 35 (H): N 118.090 118.090 117.524 0.566 RESID 35 (H): HA 4.964 4.964 4.911 0.053 RESID 35 (H): C 173.758 173.758 173.820 -0.062 RESID 35 (H): CA 53.660 53.660 54.212 -0.551 RESID 35 (H): CB 29.190 29.190 29.736 -0.546 RESID 35 (H): H 8.178 8.178 7.698 0.480 RESID 36 (T): N 118.794 118.794 118.846 -0.052 RESID 36 (T): HA 4.142 4.142 4.642 -0.500 RESID 36 (T): CA 62.080 62.080 61.239 0.841 RESID 36 (T): CB 70.180 70.180 69.126 1.054 RESID 36 (T): H 7.468 7.468 7.801 -0.333 RESID 37 (P): HA 4.275 4.275 4.473 -0.198 RESID 37 (P): C 174.970 174.970 176.696 -1.726 RESID 37 (P): CA 62.970 62.970 62.420 0.550 RESID 37 (P): CB 29.430 29.430 31.921 -2.490 RESID 38 (T): N 111.512 111.512 112.712 -1.200 RESID 38 (T): HA 4.298 4.298 4.395 -0.097 RESID 38 (T): C 175.756 175.756 176.804 -1.048 RESID 38 (T): CA 60.700 60.700 61.002 -0.302 RESID 38 (T): CB 71.560 71.560 69.780 1.780 RESID 38 (T): H 8.220 8.220 7.831 0.389 RESID 39 (I): N 119.950 119.950 120.441 -0.491 RESID 39 (I): HA 3.677 3.677 3.921 -0.244 RESID 39 (I): C 177.871 177.871 177.778 0.093 RESID 39 (I): CA 67.100 67.100 65.245 1.855 RESID 39 (I): CB 38.140 38.140 37.589 0.551 RESID 39 (I): H 8.763 8.763 8.514 0.249 RESID 40 (N): N 116.189 116.189 117.372 -1.183 RESID 40 (N): HA 4.349 4.349 4.445 -0.096 RESID 40 (N): C 178.445 178.445 177.617 0.828 RESID 40 (N): CA 56.330 56.330 56.392 -0.062 RESID 40 (N): CB 37.940 37.940 37.469 0.471 RESID 40 (N): H 8.180 8.180 8.621 -0.441 RESID 41 (E): N 121.970 121.970 120.717 1.253 RESID 41 (E): HA 3.915 3.915 4.034 -0.119 RESID 41 (E): C 180.093 180.093 179.009 1.084 RESID 41 (E): CA 59.590 59.590 59.075 0.515 RESID 41 (E): CB 29.750 29.750 29.242 0.508 RESID 41 (E): H 7.782 7.782 7.657 0.125 RESID 42 (F): N 118.929 118.929 119.251 -0.322 RESID 42 (F): HA 4.170 4.170 4.138 0.032 RESID 42 (F): C 178.488 178.488 177.536 0.952 RESID 42 (F): CA 63.020 63.020 62.052 0.968 RESID 42 (F): CB 39.230 39.230 38.819 0.411 RESID 42 (F): H 8.776 8.776 8.320 0.456 RESID 43 (K): N 118.820 118.820 118.216 0.604 RESID 43 (K): HA 3.795 3.795 4.029 -0.234 RESID 43 (K): C 179.816 179.816 179.346 0.470 RESID 43 (K): CA 61.150 61.150 59.512 1.638 RESID 43 (K): CB 32.240 32.240 31.885 0.355 RESID 43 (K): H 8.775 8.775 8.233 0.542 RESID 44 (T): N 118.754 118.754 117.732 1.022 RESID 44 (T): HA 3.894 3.894 4.058 -0.164 RESID 44 (T): C 175.214 175.214 176.557 -1.343 RESID 44 (T): CA 66.900 66.900 66.748 0.152 RESID 44 (T): CB 68.920 68.920 68.925 -0.005 RESID 44 (T): H 7.959 7.959 7.888 0.071 RESID 45 (I): N 122.671 122.671 119.530 3.141 RESID 45 (I): HA 3.807 3.807 3.781 0.026 RESID 45 (I): C 180.273 180.273 177.620 2.653 RESID 45 (I): CA 66.050 66.050 64.983 1.067 RESID 45 (I): CB 38.750 38.750 37.349 1.401 RESID 45 (I): H 8.100 8.100 7.811 0.289 RESID 46 (I): N 123.392 123.392 121.332 2.060 RESID 46 (I): HA 3.525 3.525 3.980 -0.455 RESID 46 (I): C 178.509 178.509 178.472 0.037 RESID 46 (I): CA 65.810 65.810 64.690 1.120 RESID 46 (I): CB 38.110 38.110 38.007 0.103 RESID 46 (I): H 8.778 8.778 8.188 0.590 RESID 47 (A): N 123.336 123.336 122.005 1.331 RESID 47 (A): HA 4.048 4.048 4.116 -0.068 RESID 47 (A): C 180.114 180.114 178.893 1.221 RESID 47 (A): CA 54.900 54.900 54.808 0.092 RESID 47 (A): CB 18.330 18.330 18.265 0.065 RESID 47 (A): H 8.232 8.232 7.912 0.320 RESID 48 (N): N 114.090 114.090 116.607 -2.517 RESID 48 (N): HA 4.490 4.490 4.614 -0.124 RESID 48 (N): C 177.776 177.776 177.815 -0.039 RESID 48 (N): CA 55.070 55.070 55.068 0.002 RESID 48 (N): CB 38.670 38.670 39.195 -0.525 RESID 48 (N): H 8.464 8.464 8.302 0.162 RESID 49 (T): N 106.742 106.742 109.931 -3.189 RESID 49 (T): HA 4.471 4.471 4.444 0.027 RESID 49 (T): C 176.968 176.968 176.168 0.800 RESID 49 (T): CA 62.550 62.550 63.262 -0.712 RESID 49 (T): CB 72.150 72.150 70.202 1.948 RESID 49 (T): H 8.035 8.035 8.014 0.021 RESID 50 (G): N 112.246 112.246 111.643 0.603 RESID 50 (G): C 174.055 174.055 174.533 -0.478 RESID 50 (G): CA 45.940 45.940 45.265 0.675 RESID 50 (G): H 8.323 8.323 7.873 0.450 RESID 51 (V): N 121.212 121.212 119.520 1.692 RESID 51 (V): HA 3.875 3.875 4.146 -0.271 RESID 51 (V): C 173.120 173.120 175.696 -2.576 RESID 51 (V): CA 61.380 61.380 61.271 0.109 RESID 51 (V): CB 31.890 31.890 33.868 -1.978 RESID 51 (V): H 7.429 7.429 7.495 -0.066 RESID 52 (E): N 126.158 126.158 126.249 -0.091 RESID 52 (E): HA 4.109 4.109 4.308 -0.199 RESID 52 (E): C 178.190 178.190 176.753 1.437 RESID 52 (E): CA 56.240 56.240 56.428 -0.188 RESID 52 (E): CB 30.190 30.190 30.377 -0.187 RESID 52 (E): H 7.881 7.881 8.464 -0.583 RESID 53 (I): N 125.807 125.807 126.287 -0.480 RESID 53 (I): HA 3.424 3.424 3.897 -0.473 RESID 53 (I): C 177.425 177.425 176.333 1.092 RESID 53 (I): CA 65.780 65.780 63.567 2.213 RESID 53 (I): CB 37.960 37.960 38.034 -0.074 RESID 53 (I): H 8.430 8.430 8.820 -0.390 RESID 54 (N): N 116.588 116.588 117.748 -1.160 RESID 54 (N): HA 4.456 4.456 4.715 -0.259 RESID 54 (N): C 178.807 178.807 177.025 1.782 RESID 54 (N): CA 55.770 55.770 56.577 -0.806 RESID 54 (N): CB 37.140 37.140 38.385 -1.245 RESID 54 (N): H 8.585 8.585 8.570 0.015 RESID 55 (K): N 117.013 117.013 117.343 -0.330 RESID 55 (K): HA 4.102 4.102 4.187 -0.085 RESID 55 (K): C 176.819 176.819 177.359 -0.540 RESID 55 (K): CA 57.560 57.560 58.028 -0.468 RESID 55 (K): CB 32.180 32.180 31.680 0.500 RESID 55 (K): H 7.661 7.661 7.902 -0.241 RESID 56 (L): N 114.768 114.768 119.817 -5.049 RESID 56 (L): HA 3.927 3.927 4.232 -0.305 RESID 56 (L): C 176.702 176.702 177.113 -0.411 RESID 56 (L): CA 55.920 55.920 55.879 0.041 RESID 56 (L): CB 42.020 42.020 41.826 0.194 RESID 56 (L): H 7.690 7.690 7.274 0.416 RESID 57 (F): N 114.558 114.558 117.927 -3.369 RESID 57 (F): HA 4.448 4.448 4.682 -0.234 RESID 57 (F): C 176.319 176.319 176.657 -0.338 RESID 57 (F): CA 58.470 58.470 59.028 -0.558 RESID 57 (F): CB 40.700 40.700 39.852 0.848 RESID 57 (F): H 7.032 7.032 7.782 -0.750 RESID 58 (N): N 118.674 118.674 118.310 0.364 RESID 58 (N): HA 4.486 4.486 4.714 -0.228 RESID 58 (N): CA 51.540 51.540 53.274 -1.734 RESID 58 (N): CB 36.910 36.910 37.279 -0.369 RESID 58 (N): H 8.659 8.659 8.775 -0.116 RESID 60 (H): HA 4.562 4.562 4.348 0.214 RESID 60 (H): C 176.309 176.309 175.616 0.693 RESID 60 (H): CA 55.920 55.920 55.879 0.041 RESID 60 (H): CB 30.890 30.890 28.133 2.757 RESID 61 (G): N 106.925 106.925 112.376 -5.451 RESID 61 (G): CA 45.180 45.180 45.130 0.050 RESID 61 (G): H 7.284 7.284 8.034 -0.750 RESID 63 (K): HA 4.048 4.048 4.061 -0.013 RESID 63 (K): C 177.435 177.435 178.899 -1.464 RESID 63 (K): CA 58.300 58.300 59.102 -0.802 RESID 63 (K): CB 31.160 31.160 32.566 -1.406 RESID 64 (Y): N 119.737 119.737 120.690 -0.953 RESID 64 (Y): HA 3.656 3.656 4.126 -0.470 RESID 64 (Y): C 178.339 178.339 176.474 1.865 RESID 64 (Y): CA 61.610 61.610 61.821 -0.211 RESID 64 (Y): CB 38.900 38.900 38.667 0.233 RESID 64 (Y): H 7.644 7.644 8.109 -0.465 RESID 65 (R): N 118.236 118.236 115.728 2.508 RESID 65 (R): HA 4.210 4.210 4.351 -0.141 RESID 65 (R): C 179.816 179.816 177.677 2.139 RESID 65 (R): CA 59.090 59.090 56.879 2.211 RESID 65 (R): CB 30.160 30.160 29.653 0.507 RESID 65 (R): H 7.358 7.358 7.629 -0.271 RESID 66 (E): N 123.063 123.063 120.854 2.209 RESID 66 (E): HA 3.917 3.917 4.192 -0.275 RESID 66 (E): C 178.626 178.626 177.793 0.833 RESID 66 (E): CA 59.450 59.450 58.657 0.792 RESID 66 (E): CB 29.690 29.690 29.669 0.021 RESID 66 (E): H 8.789 8.789 7.750 1.039 RESID 67 (L): N 115.817 115.817 117.128 -1.311 RESID 67 (L): HA 4.130 4.130 4.252 -0.122 RESID 67 (L): C 176.171 176.171 176.732 -0.561 RESID 67 (L): CA 54.750 54.750 54.998 -0.248 RESID 67 (L): CB 42.020 42.020 42.541 -0.521 RESID 67 (L): H 7.907 7.907 7.689 0.218 RESID 68 (D): N 118.063 118.063 117.053 1.010 RESID 68 (D): HA 4.414 4.414 4.214 0.200 RESID 68 (D): C 177.521 177.521 176.834 0.687 RESID 68 (D): CA 54.400 54.400 54.599 -0.199 RESID 68 (D): CB 39.640 39.640 39.633 0.007 RESID 68 (D): H 7.878 7.878 7.908 -0.030 RESID 69 (L): N 115.724 115.724 118.620 -2.896 RESID 69 (L): HA 3.439 3.439 3.695 -0.256 RESID 69 (L): C 177.584 177.584 178.009 -0.425 RESID 69 (L): CA 57.480 57.480 57.435 0.045 RESID 69 (L): CB 38.700 38.700 41.093 -2.393 RESID 69 (L): H 7.285 7.285 7.781 -0.496 RESID 70 (K): N 119.751 119.751 118.481 1.270 RESID 70 (K): HA 3.961 3.961 3.655 0.306 RESID 70 (K): C 177.903 177.903 178.312 -0.409 RESID 70 (K): CA 59.480 59.480 58.720 0.760 RESID 70 (K): CB 31.980 31.980 31.541 0.439 RESID 70 (K): H 8.601 8.601 7.509 1.092 RESID 71 (N): N 113.386 113.386 115.411 -2.025 RESID 71 (N): HA 4.726 4.726 4.581 0.145 RESID 71 (N): C 176.808 176.808 176.884 -0.076 RESID 71 (N): CA 54.370 54.370 55.599 -1.229 RESID 71 (N): CB 39.960 39.960 38.686 1.274 RESID 71 (N): H 6.965 6.965 7.708 -0.743 RESID 72 (K): N 118.475 118.475 119.304 -0.829 RESID 72 (K): HA 4.149 4.149 4.144 0.005 RESID 72 (K): C 178.849 178.849 178.521 0.328 RESID 72 (K): CA 57.920 57.920 58.553 -0.633 RESID 72 (K): CB 34.030 34.030 32.355 1.675 RESID 72 (K): H 8.113 8.113 7.503 0.610 RESID 73 (L): N 120.458 120.458 119.961 0.497 RESID 73 (L): HA 3.599 3.599 4.000 -0.401 RESID 73 (L): C 178.126 178.126 178.598 -0.472 RESID 73 (L): CA 58.830 58.830 57.333 1.497 RESID 73 (L): CB 40.900 40.900 41.706 -0.806 RESID 73 (L): H 8.549 8.549 8.027 0.522 RESID 74 (Q): N 112.719 112.719 113.686 -0.967 RESID 74 (Q): HA 4.178 4.178 4.105 0.073 RESID 74 (Q): C 176.883 176.883 176.934 -0.051 RESID 74 (Q): CA 57.250 57.250 57.880 -0.630 RESID 74 (Q): CB 28.430 28.430 28.593 -0.163 RESID 74 (Q): H 7.918 7.918 7.732 0.186 RESID 75 (T): N 108.336 108.336 114.147 -5.811 RESID 75 (T): HA 4.410 4.410 4.466 -0.056 RESID 75 (T): C 174.619 174.619 175.263 -0.644 RESID 75 (T): CA 61.760 61.760 62.953 -1.193 RESID 75 (T): CB 69.950 69.950 69.882 0.067 RESID 75 (T): H 7.620 7.620 7.378 0.242 RESID 76 (L): N 122.754 122.754 119.354 3.400 RESID 76 (L): HA 4.488 4.488 4.635 -0.147 RESID 76 (L): C 177.234 177.234 176.056 1.178 RESID 76 (L): CA 54.190 54.190 53.777 0.413 RESID 76 (L): CB 44.040 44.040 42.754 1.286 RESID 76 (L): H 7.191 7.191 7.657 -0.466 RESID 77 (S): N 119.431 119.431 114.901 4.530 RESID 77 (S): HA 4.465 4.465 4.553 -0.088 RESID 77 (S): C 175.320 175.320 175.665 -0.345 RESID 77 (S): CA 57.360 57.360 57.416 -0.056 RESID 77 (S): CB 65.080 65.080 65.038 0.042 RESID 77 (S): H 9.367 9.367 8.350 1.017 RESID 78 (D): N 122.766 122.766 122.955 -0.189 RESID 78 (D): HA 4.195 4.195 4.376 -0.181 RESID 78 (D): C 178.211 178.211 178.039 0.172 RESID 78 (D): CA 58.470 58.470 58.434 0.036 RESID 78 (D): CB 39.460 39.460 40.814 -1.354 RESID 78 (D): H 9.055 9.055 8.885 0.170 RESID 79 (D): N 117.917 117.917 118.251 -0.334 RESID 79 (D): HA 4.275 4.275 4.362 -0.087 RESID 79 (D): C 179.179 179.179 178.109 1.070 RESID 79 (D): CA 58.000 58.000 57.234 0.765 RESID 79 (D): CB 40.310 40.310 40.709 -0.399 RESID 79 (D): H 8.245 8.245 8.805 -0.560 RESID 80 (E): N 120.229 120.229 118.775 1.454 RESID 80 (E): HA 3.917 3.917 4.352 -0.435 RESID 80 (E): C 180.369 180.369 179.039 1.330 RESID 80 (E): CA 59.300 59.300 58.540 0.760 RESID 80 (E): CB 30.920 30.920 29.763 1.157 RESID 80 (E): H 7.732 7.732 7.762 -0.030 RESID 81 (K): N 120.163 120.163 120.716 -0.553 RESID 81 (K): HA 3.846 3.846 4.285 -0.439 RESID 81 (K): C 177.956 177.956 179.088 -1.132 RESID 81 (K): CA 60.940 60.940 59.624 1.316 RESID 81 (K): CB 33.620 33.620 32.578 1.042 RESID 81 (K): H 8.340 8.340 7.555 0.785 RESID 82 (L): N 117.478 117.478 119.815 -2.337 RESID 82 (L): HA 3.673 3.673 3.638 0.035 RESID 82 (L): C 178.870 178.870 178.619 0.251 RESID 82 (L): CA 57.770 57.770 58.186 -0.416 RESID 82 (L): CB 41.750 41.750 41.717 0.033 RESID 82 (L): H 8.161 8.161 8.085 0.076 RESID 83 (E): N 119.824 119.824 118.752 1.072 RESID 83 (E): HA 3.740 3.740 3.922 -0.182 RESID 83 (E): C 179.009 179.009 179.264 -0.255 RESID 83 (E): CA 59.480 59.480 59.365 0.115 RESID 83 (E): CB 29.340 29.340 29.464 -0.124 RESID 83 (E): H 7.999 7.999 7.757 0.242 RESID 84 (L): N 119.684 119.684 120.025 -0.341 RESID 84 (L): HA 3.942 3.942 3.902 0.040 RESID 84 (L): C 179.264 179.264 178.957 0.307 RESID 84 (L): CA 58.090 58.090 58.186 -0.096 RESID 84 (L): CB 42.310 42.310 41.938 0.372 RESID 84 (L): H 7.470 7.470 7.732 -0.262 RESID 85 (L): N 119.086 119.086 118.029 1.057 RESID 85 (L): HA 3.384 3.384 3.648 -0.264 RESID 85 (L): C 176.064 176.064 179.122 -3.058 RESID 85 (L): CA 57.860 57.860 57.127 0.733 RESID 85 (L): CB 42.360 42.360 40.889 1.471 RESID 85 (L): H 7.726 7.726 7.603 0.123 RESID 86 (S): N 105.708 105.708 112.781 -7.073 RESID 86 (S): HA 4.283 4.283 4.816 -0.533 RESID 86 (S): C 176.351 176.351 176.360 -0.009 RESID 86 (S): CA 60.380 60.380 60.294 0.087 RESID 86 (S): CB 64.400 64.400 63.225 1.175 RESID 86 (S): H 7.617 7.617 7.841 -0.224 RESID 87 (S): N 115.392 115.392 116.857 -1.465 RESID 87 (S): HA 4.345 4.345 4.477 -0.132 RESID 87 (S): C 174.534 174.534 174.701 -0.167 RESID 87 (S): CA 59.820 59.820 60.669 -0.849 RESID 87 (S): CB 64.340 64.340 63.993 0.346 RESID 87 (S): H 7.644 7.644 7.757 -0.113 RESID 88 (D): N 120.295 120.295 120.157 0.138 RESID 88 (D): HA 4.604 4.604 4.811 -0.207 RESID 88 (D): C 175.618 175.618 176.146 -0.528 RESID 88 (D): CA 54.010 54.010 53.975 0.035 RESID 88 (D): CB 41.020 41.020 43.148 -2.128 RESID 88 (D): H 7.104 7.104 7.686 -0.582 RESID 89 (G): N 111.841 111.841 110.730 1.111 RESID 89 (G): C 176.171 176.171 174.903 1.268 RESID 89 (G): CA 47.680 47.680 46.608 1.072 RESID 89 (G): H 9.325 9.325 8.369 0.956 RESID 90 (M): N 117.877 117.877 117.450 0.427 RESID 90 (M): HA 4.075 4.075 4.282 -0.207 RESID 90 (M): C 178.456 178.456 178.461 -0.005 RESID 90 (M): CA 56.400 56.400 56.974 -0.574 RESID 90 (M): CB 30.540 30.540 31.656 -1.116 RESID 90 (M): H 8.593 8.593 7.852 0.741 RESID 91 (L): N 118.027 118.027 118.301 -0.274 RESID 91 (L): HA 4.279 4.279 4.226 0.053 RESID 91 (L): C 176.298 176.298 176.767 -0.469 RESID 91 (L): CA 55.460 55.460 56.428 -0.968 RESID 91 (L): CB 43.130 43.130 41.903 1.227 RESID 91 (L): H 8.224 8.224 7.260 0.964 RESID 92 (V): N 120.960 120.960 116.958 4.002 RESID 92 (V): HA 4.001 4.001 4.197 -0.196 RESID 92 (V): C 175.990 175.990 176.299 -0.309 RESID 92 (V): CA 61.150 61.150 60.554 0.596 RESID 92 (V): CB 32.270 32.270 32.108 0.163 RESID 92 (V): H 7.093 7.093 7.116 -0.023 RESID 93 (K): N 130.687 130.687 126.459 4.228 RESID 93 (K): HA 3.706 3.706 4.176 -0.470 RESID 93 (K): C 171.855 171.855 177.162 -5.307 RESID 93 (K): CA 57.920 57.920 57.090 0.830 RESID 93 (K): CB 32.800 32.800 32.380 0.420 RESID 93 (K): H 8.442 8.442 8.324 0.118 RESID 94 (R): N 115.791 115.791 123.494 -7.703 RESID 94 (R): H 7.676 7.676 8.419 -0.743 RESID 95 (P): C 175.108 175.108 175.570 -0.462 RESID 96 (L): N 128.494 128.494 125.924 2.570 RESID 96 (L): HA 4.981 4.981 5.366 -0.385 RESID 96 (L): C 173.216 173.216 174.245 -1.029 RESID 96 (L): CA 54.870 54.870 53.797 1.073 RESID 96 (L): CB 43.660 43.660 46.979 -3.319 RESID 96 (L): H 8.246 8.246 8.431 -0.185 RESID 97 (A): N 131.035 131.035 125.681 5.354 RESID 97 (A): HA 5.870 5.870 5.538 0.332 RESID 97 (A): C 174.938 174.938 174.975 -0.037 RESID 97 (A): CA 49.850 49.850 51.333 -1.483 RESID 97 (A): CB 20.070 20.070 22.337 -2.267 RESID 97 (A): H 8.839 8.839 8.986 -0.147 RESID 98 (V): N 119.830 119.830 124.501 -4.671 RESID 98 (V): HA 5.556 5.556 5.483 0.073 RESID 98 (V): C 173.896 173.896 173.656 0.240 RESID 98 (V): CA 59.270 59.270 60.009 -0.739 RESID 98 (V): CB 35.970 35.970 36.437 -0.467 RESID 98 (V): H 8.824 8.824 8.798 0.026 RESID 99 (M): N 127.537 127.537 124.384 3.153 RESID 99 (M): HA 4.430 4.430 4.913 -0.483 RESID 99 (M): CA 56.710 56.710 54.133 2.578 RESID 99 (M): CB 31.050 31.050 36.986 -5.936 RESID 99 (M): H 8.873 8.873 9.221 -0.348 RESID 100 (G): C 173.024 173.024 174.158 -1.134 RESID 100 (G): CA 47.970 47.970 46.570 1.400 RESID 101 (D): N 124.308 124.308 118.824 5.484 RESID 101 (D): HA 4.199 4.199 4.379 -0.180 RESID 101 (D): C 175.172 175.172 175.402 -0.230 RESID 101 (D): CA 53.310 53.310 55.399 -2.089 RESID 101 (D): CB 40.170 40.170 39.635 0.535 RESID 101 (D): H 8.257 8.257 8.481 -0.224 RESID 102 (K): N 121.002 121.002 117.499 3.503 RESID 102 (K): HA 4.406 4.406 4.697 -0.291 RESID 102 (K): C 174.257 174.257 174.162 0.095 RESID 102 (K): CA 55.370 55.370 54.949 0.421 RESID 102 (K): CB 36.230 36.230 35.507 0.723 RESID 102 (K): H 8.108 8.108 7.567 0.541 RESID 103 (I): N 118.488 118.488 121.373 -2.885 RESID 103 (I): HA 5.859 5.859 5.461 0.398 RESID 103 (I): C 173.652 173.652 174.188 -0.536 RESID 103 (I): CA 58.620 58.620 60.079 -1.459 RESID 103 (I): CB 42.250 42.250 42.198 0.052 RESID 103 (I): H 8.038 8.038 8.212 -0.174 RESID 104 (T): N 115.441 115.441 118.462 -3.021 RESID 104 (T): HA 4.524 4.524 4.720 -0.196 RESID 104 (T): C 173.503 173.503 172.284 1.219 RESID 104 (T): CA 60.660 60.660 60.946 -0.286 RESID 104 (T): CB 72.460 72.460 71.386 1.074 RESID 104 (T): H 9.360 9.360 9.468 -0.108 RESID 105 (L): N 123.352 123.352 125.635 -2.283 RESID 105 (L): HA 5.023 5.023 4.630 0.393 RESID 105 (L): C 178.860 178.860 177.970 0.890 RESID 105 (L): CA 53.040 53.040 54.847 -1.807 RESID 105 (L): CB 44.290 44.290 42.612 1.678 RESID 105 (L): H 8.857 8.857 8.697 0.160 RESID 106 (G): N 108.363 108.363 114.303 -5.940 RESID 106 (G): C 172.100 172.100 173.613 -1.513 RESID 106 (G): CA 44.870 44.870 44.936 -0.066 RESID 106 (G): H 8.241 8.241 8.536 -0.295 RESID 107 (F): HA 4.688 4.688 4.681 0.007 RESID 107 (F): CA 58.000 58.000 57.533 0.466 RESID 107 (F): CB 41.620 41.620 38.672 2.948 RESID 108 (K): N 129.677 129.677 128.752 0.925 RESID 108 (K): HA 3.902 3.902 4.113 -0.211 RESID 108 (K): CA 54.650 54.650 54.244 0.406 RESID 108 (K): CB 34.130 34.130 31.684 2.446 RESID 108 (K): H 7.351 7.351 7.303 0.048 RESID 109 (E): HA 2.960 2.960 3.416 -0.456 RESID 109 (E): C 177.255 177.255 176.717 0.538 RESID 109 (E): CA 60.840 60.840 59.806 1.034 RESID 109 (E): CB 29.300 29.300 29.129 0.171 RESID 110 (D): N 115.831 115.831 118.562 -2.731 RESID 110 (D): HA 4.157 4.157 4.310 -0.153 RESID 110 (D): C 178.456 178.456 178.560 -0.104 RESID 110 (D): CA 56.910 56.910 57.651 -0.741 RESID 110 (D): CB 39.210 39.210 40.188 -0.978 RESID 110 (D): H 8.654 8.654 8.274 0.380 RESID 111 (Q): N 119.458 119.458 117.204 2.254 RESID 111 (Q): HA 4.081 4.081 4.041 0.040 RESID 111 (Q): C 179.189 179.189 178.142 1.047 RESID 111 (Q): CA 58.140 58.140 57.943 0.197 RESID 111 (Q): CB 28.850 28.850 28.025 0.825 RESID 111 (Q): H 6.993 6.993 8.446 -1.453 RESID 112 (Y): N 124.973 124.973 120.194 4.779 RESID 112 (Y): HA 3.927 3.927 4.297 -0.370 RESID 112 (Y): C 178.254 178.254 177.623 0.631 RESID 112 (Y): CA 62.690 62.690 59.721 2.969 RESID 112 (Y): CB 36.660 36.660 37.843 -1.183 RESID 112 (Y): H 8.289 8.289 8.086 0.203 RESID 113 (K): N 118.329 118.329 119.296 -0.967 RESID 113 (K): HA 3.913 3.913 4.083 -0.170 RESID 113 (K): C 178.296 178.296 178.135 0.161 RESID 113 (K): CA 60.080 60.080 58.728 1.352 RESID 113 (K): CB 32.810 32.810 31.972 0.838 RESID 113 (K): H 8.310 8.310 7.998 0.312 RESID 114 (E): N 115.605 115.605 118.772 -3.167 RESID 114 (E): HA 3.896 3.896 4.206 -0.310 RESID 114 (E): C 177.308 177.308 177.968 -0.660 RESID 114 (E): CA 58.310 58.310 58.780 -0.470 RESID 114 (E): CB 30.140 30.140 29.940 0.200 RESID 114 (E): H 7.603 7.603 7.872 -0.269 RESID 115 (T): N 112.256 112.256 112.795 -0.539 RESID 115 (T): HA 3.666 3.666 4.096 -0.430 RESID 115 (T): C 174.672 174.672 175.480 -0.808 RESID 115 (T): CA 65.710 65.710 64.150 1.560 RESID 115 (T): CB 68.700 68.700 69.462 -0.762 RESID 115 (T): H 7.591 7.591 7.757 -0.166 RESID 116 (W): N 116.495 116.495 120.278 -3.783 RESID 116 (W): HA 5.303 5.303 4.759 0.544 RESID 116 (W): C 176.553 176.553 176.901 -0.348 RESID 116 (W): CA 55.620 55.620 57.837 -2.217 RESID 116 (W): CB 31.430 31.430 30.469 0.961 RESID 116 (W): H 7.661 7.661 7.487 0.174 RESID 117 (L): N 116.588 116.588 116.867 -0.279 RESID 117 (L): HA 4.602 4.602 4.279 0.323 RESID 117 (L): C 175.788 175.788 177.160 -1.372 RESID 117 (L): CA 53.860 53.860 54.615 -0.755 RESID 117 (L): CB 40.880 40.880 41.915 -1.035 RESID 117 (L): H 6.922 6.922 7.670 -0.748 N HA C CA CB H RESID 3 (K): 0.257 0.212 -2.355 1.095 1.598 0.164 RESID 4 (F): 1.135 0.043 -1.763 0.795 3.741 0.385 RESID 5 (Y): -1.627 0.074 0.714 -0.234 -0.503 0.778 RESID 6 (Q): -0.768 -0.161 -1.468 -1.095 -1.972 0.321 RESID 7 (Y): -4.376 0.288 ----- -2.818 1.567 -1.526 RESID 12 (T): ----- -0.238 0.117 -0.831 0.257 ----- RESID 13 (C): -4.174 -0.163 -1.302 0.990 6.207 -0.145 RESID 14 (K): 0.409 -0.026 0.195 0.336 0.383 -0.437 RESID 15 (K): 0.083 -0.347 -1.063 0.366 0.858 0.283 RESID 16 (A): 1.708 -1.349 -1.296 -0.542 1.395 -0.729 RESID 17 (A): -0.215 0.063 -0.574 0.241 -0.780 0.182 RESID 18 (K): -3.467 -0.165 0.026 0.409 -0.026 -0.377 RESID 19 (F): 0.066 -0.152 -0.527 0.997 -0.119 -0.403 RESID 20 (L): -0.163 0.226 0.859 0.309 -0.658 -0.033 RESID 21 (D): -0.002 0.047 1.868 0.455 -0.512 0.646 RESID 22 (E): 3.116 -0.329 0.406 0.580 -0.815 0.768 RESID 23 (Y): -1.332 -0.300 0.532 1.203 0.794 -0.126 RESID 24 (G): 2.171 ----- -0.065 1.363 ----- 0.400 RESID 25 (V): 3.137 -0.214 0.612 0.488 -0.925 0.380 RESID 26 (S): -1.192 -0.147 0.359 0.841 0.811 -0.109 RESID 27 (Y): -3.151 -0.069 -2.702 1.038 0.024 0.125 RESID 28 (E): 3.577 -0.012 ----- -0.820 0.071 0.173 RESID 29 (P): ----- 0.694 1.093 -1.024 0.848 ----- RESID 30 (I): 7.660 -0.370 0.722 1.656 1.282 0.968 RESID 31 (D): 5.920 -0.602 -1.087 -0.938 1.472 0.180 RESID 32 (I): -0.280 -0.059 -2.296 -1.239 2.153 0.953 RESID 33 (V): 5.946 -0.229 -0.760 0.956 1.020 0.550 RESID 34 (Q): 1.686 -0.012 0.958 -0.170 0.832 0.525 RESID 35 (H): 0.566 0.053 -0.062 -0.551 -0.546 0.480 RESID 36 (T): -0.052 -0.500 ----- 0.841 1.054 -0.333 RESID 37 (P): ----- -0.198 -1.726 0.550 -2.490 ----- RESID 38 (T): -1.200 -0.097 -1.048 -0.302 1.780 0.389 RESID 39 (I): -0.491 -0.244 0.093 1.855 0.551 0.249 RESID 40 (N): -1.183 -0.096 0.828 -0.062 0.471 -0.441 RESID 41 (E): 1.253 -0.119 1.084 0.515 0.508 0.125 RESID 42 (F): -0.322 0.032 0.952 0.968 0.411 0.456 RESID 43 (K): 0.604 -0.234 0.470 1.638 0.355 0.542 RESID 44 (T): 1.022 -0.164 -1.343 0.152 -0.005 0.071 RESID 45 (I): 3.141 0.026 2.653 1.067 1.401 0.289 RESID 46 (I): 2.060 -0.455 0.037 1.120 0.103 0.590 RESID 47 (A): 1.331 -0.068 1.221 0.092 0.065 0.320 RESID 48 (N): -2.517 -0.124 -0.039 0.002 -0.525 0.162 RESID 49 (T): -3.189 0.027 0.800 -0.712 1.948 0.021 RESID 50 (G): 0.603 ----- -0.478 0.675 ----- 0.450 RESID 51 (V): 1.692 -0.271 -2.576 0.109 -1.978 -0.066 RESID 52 (E): -0.091 -0.199 1.437 -0.188 -0.187 -0.583 RESID 53 (I): -0.480 -0.473 1.092 2.213 -0.074 -0.390 RESID 54 (N): -1.160 -0.259 1.782 -0.806 -1.245 0.015 RESID 55 (K): -0.330 -0.085 -0.540 -0.468 0.500 -0.241 RESID 56 (L): -5.049 -0.305 -0.411 0.041 0.194 0.416 RESID 57 (F): -3.369 -0.234 -0.338 -0.558 0.848 -0.750 RESID 58 (N): 0.364 -0.228 ----- -1.734 -0.369 -0.116 RESID 60 (H): ----- 0.214 0.693 0.041 2.757 ----- RESID 61 (G): -5.451 ----- ----- 0.050 ----- -0.750 RESID 63 (K): ----- -0.013 -1.464 -0.802 -1.406 ----- RESID 64 (Y): -0.953 -0.470 1.865 -0.211 0.233 -0.465 RESID 65 (R): 2.508 -0.141 2.139 2.211 0.507 -0.271 RESID 66 (E): 2.209 -0.275 0.833 0.792 0.021 1.039 RESID 67 (L): -1.311 -0.122 -0.561 -0.248 -0.521 0.218 RESID 68 (D): 1.010 0.200 0.687 -0.199 0.007 -0.030 RESID 69 (L): -2.896 -0.256 -0.425 0.045 -2.393 -0.496 RESID 70 (K): 1.270 0.306 -0.409 0.760 0.439 1.092 RESID 71 (N): -2.025 0.145 -0.076 -1.229 1.274 -0.743 RESID 72 (K): -0.829 0.005 0.328 -0.633 1.675 0.610 RESID 73 (L): 0.497 -0.401 -0.472 1.497 -0.806 0.522 RESID 74 (Q): -0.967 0.073 -0.051 -0.630 -0.163 0.186 RESID 75 (T): -5.811 -0.056 -0.644 -1.193 0.067 0.242 RESID 76 (L): 3.400 -0.147 1.178 0.413 1.286 -0.466 RESID 77 (S): 4.530 -0.088 -0.345 -0.056 0.042 1.017 RESID 78 (D): -0.189 -0.181 0.172 0.036 -1.354 0.170 RESID 79 (D): -0.334 -0.087 1.070 0.765 -0.399 -0.560 RESID 80 (E): 1.454 -0.435 1.330 0.760 1.157 -0.030 RESID 81 (K): -0.553 -0.439 -1.132 1.316 1.042 0.785 RESID 82 (L): -2.337 0.035 0.251 -0.416 0.033 0.076 RESID 83 (E): 1.072 -0.182 -0.255 0.115 -0.124 0.242 RESID 84 (L): -0.341 0.040 0.307 -0.096 0.372 -0.262 RESID 85 (L): 1.057 -0.264 -3.058 0.733 1.471 0.123 RESID 86 (S): -7.073 -0.533 -0.009 0.087 1.175 -0.224 RESID 87 (S): -1.465 -0.132 -0.167 -0.849 0.346 -0.113 RESID 88 (D): 0.138 -0.207 -0.528 0.035 -2.128 -0.582 RESID 89 (G): 1.111 ----- 1.268 1.072 ----- 0.956 RESID 90 (M): 0.427 -0.207 -0.005 -0.574 -1.116 0.741 RESID 91 (L): -0.274 0.053 -0.469 -0.968 1.227 0.964 RESID 92 (V): 4.002 -0.196 -0.309 0.596 0.163 -0.023 RESID 93 (K): 4.228 -0.470 -5.307 0.830 0.420 0.118 RESID 94 (R): -7.703 ----- ----- ----- ----- -0.743 RESID 95 (P): ----- ----- -0.462 ----- ----- ----- RESID 96 (L): 2.570 -0.385 -1.029 1.073 -3.319 -0.185 RESID 97 (A): 5.354 0.332 -0.037 -1.483 -2.267 -0.147 RESID 98 (V): -4.671 0.073 0.240 -0.739 -0.467 0.026 RESID 99 (M): 3.153 -0.483 ----- 2.578 -5.936 -0.348 RESID 100 (G): ----- ----- -1.134 1.400 ----- ----- RESID 101 (D): 5.484 -0.180 -0.230 -2.089 0.535 -0.224 RESID 102 (K): 3.503 -0.291 0.095 0.421 0.723 0.541 RESID 103 (I): -2.885 0.398 -0.536 -1.459 0.052 -0.174 RESID 104 (T): -3.021 -0.196 1.219 -0.286 1.074 -0.108 RESID 105 (L): -2.283 0.393 0.890 -1.807 1.678 0.160 RESID 106 (G): -5.940 ----- -1.513 -0.066 ----- -0.295 RESID 107 (F): ----- 0.007 ----- 0.466 2.948 ----- RESID 108 (K): 0.925 -0.211 ----- 0.406 2.446 0.048 RESID 109 (E): ----- -0.456 0.538 1.034 0.171 ----- RESID 110 (D): -2.731 -0.153 -0.104 -0.741 -0.978 0.380 RESID 111 (Q): 2.254 0.040 1.047 0.197 0.825 -1.453 RESID 112 (Y): 4.779 -0.370 0.631 2.969 -1.183 0.203 RESID 113 (K): -0.967 -0.170 0.161 1.352 0.838 0.312 RESID 114 (E): -3.167 -0.310 -0.660 -0.470 0.200 -0.269 RESID 115 (T): -0.539 -0.430 -0.808 1.560 -0.762 -0.166 RESID 116 (W): -3.783 0.544 -0.348 -2.217 0.961 0.174 RESID 117 (L): -0.279 0.323 -1.372 -0.755 -1.035 -0.748 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 101 Average Difference: 0.021 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 114 Average Difference: 0.095 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 101 Average Difference: 0.114 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 108 Average Difference: -0.155 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 102 Average Difference: -0.270 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 101 Average Difference: -0.058 +/- 0.509 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.549 1.799 RESID 2 (I): HA 3.576 3.576 3.808 -0.232 RESID 2 (I): C 175.884 175.884 176.065 -0.181 RESID 2 (I): CA 62.790 62.790 62.176 0.614 RESID 2 (I): CB 40.400 40.400 36.746 3.654 RESID 2 (I): H 7.539 7.539 8.359 -0.820 RESID 3 (K): N 128.600 128.600 128.382 0.218 RESID 3 (K): HA 4.335 4.335 4.116 0.219 RESID 3 (K): C 173.322 173.322 175.847 -2.525 RESID 3 (K): CA 56.630 56.630 54.730 1.900 RESID 3 (K): CB 32.800 32.800 30.517 2.284 RESID 3 (K): H 8.524 8.524 8.481 0.043 RESID 4 (F): N 128.560 128.560 127.428 1.132 RESID 4 (F): HA 4.835 4.835 4.725 0.110 RESID 4 (F): C 172.546 172.546 174.119 -1.573 RESID 4 (F): CA 56.570 56.570 55.919 0.651 RESID 4 (F): CB 42.600 42.600 38.557 4.043 RESID 4 (F): H 8.412 8.412 8.104 0.308 RESID 5 (Y): N 125.785 125.785 127.604 -1.819 RESID 5 (Y): HA 5.126 5.126 5.075 0.051 RESID 5 (Y): C 175.852 175.852 175.022 0.830 RESID 5 (Y): CA 57.980 57.980 58.258 -0.278 RESID 5 (Y): CB 38.550 38.550 38.890 -0.340 RESID 5 (Y): H 9.313 9.313 8.523 0.790 RESID 6 (Q): N 117.436 117.436 120.593 -3.157 RESID 6 (Q): HA 4.622 4.622 5.161 -0.539 RESID 6 (Q): C 171.951 171.951 173.751 -1.800 RESID 6 (Q): CA 53.430 53.430 53.882 -0.452 RESID 6 (Q): CB 30.490 30.490 32.167 -1.677 RESID 6 (Q): H 9.110 9.110 8.948 0.162 RESID 7 (Y): N 116.309 116.309 121.108 -4.799 RESID 7 (Y): HA 4.953 4.953 4.653 0.300 RESID 7 (Y): CA 56.130 56.130 58.500 -2.370 RESID 7 (Y): CB 42.860 42.860 41.259 1.601 RESID 7 (Y): H 7.075 7.075 8.534 -1.459 RESID 12 (T): HA 3.868 3.868 3.855 0.013 RESID 12 (T): C 176.203 176.203 176.375 -0.172 RESID 12 (T): CA 65.930 65.930 67.181 -1.251 RESID 12 (T): CB 68.630 68.630 68.652 -0.022 RESID 13 (C): N 116.721 116.721 117.381 -0.660 RESID 13 (C): HA 4.231 4.231 4.346 -0.115 RESID 13 (C): C 174.938 174.938 176.692 -1.754 RESID 13 (C): CA 63.790 63.790 62.338 1.452 RESID 13 (C): CB 33.590 33.590 27.191 6.399 RESID 13 (C): H 8.441 8.441 8.607 -0.166 RESID 14 (K): N 119.429 119.429 120.667 -1.238 RESID 14 (K): HA 4.037 4.037 4.185 -0.148 RESID 14 (K): C 179.370 179.370 179.133 0.237 RESID 14 (K): CA 59.150 59.150 58.478 0.672 RESID 14 (K): CB 32.270 32.270 32.005 0.265 RESID 14 (K): H 7.805 7.805 7.616 0.189 RESID 15 (K): N 119.379 119.379 119.799 -0.420 RESID 15 (K): HA 3.677 3.677 3.996 -0.319 RESID 15 (K): C 177.999 177.999 178.723 -0.724 RESID 15 (K): CA 59.270 59.270 58.723 0.547 RESID 15 (K): CB 32.630 32.630 31.629 1.001 RESID 15 (K): H 7.612 7.612 8.135 -0.523 RESID 16 (A): N 122.940 122.940 121.172 1.768 RESID 16 (A): HA 2.906 2.906 4.286 -1.380 RESID 16 (A): C 177.999 177.999 179.227 -1.228 RESID 16 (A): CA 54.370 54.370 54.923 -0.554 RESID 16 (A): CB 19.270 19.270 18.318 0.952 RESID 16 (A): H 7.346 7.346 7.904 -0.558 RESID 17 (A): N 120.093 120.093 120.704 -0.611 RESID 17 (A): HA 2.965 2.965 2.758 0.207 RESID 17 (A): C 178.466 178.466 179.024 -0.558 RESID 17 (A): CA 54.870 54.870 54.602 0.268 RESID 17 (A): CB 17.270 17.270 18.075 -0.805 RESID 17 (A): H 7.959 7.959 7.875 0.084 RESID 18 (K): N 115.894 115.894 119.681 -3.787 RESID 18 (K): HA 3.965 3.965 4.017 -0.052 RESID 18 (K): C 178.647 178.647 178.428 0.219 RESID 18 (K): CA 58.910 58.910 58.558 0.352 RESID 18 (K): CB 32.180 32.180 31.926 0.254 RESID 18 (K): H 7.565 7.565 7.632 -0.067 RESID 19 (F): N 120.854 120.854 119.940 0.914 RESID 19 (F): HA 4.239 4.239 4.188 0.051 RESID 19 (F): C 176.925 176.925 177.461 -0.536 RESID 19 (F): CA 61.730 61.730 61.823 -0.093 RESID 19 (F): CB 39.140 39.140 39.171 -0.031 RESID 19 (F): H 7.496 7.496 7.927 -0.431 RESID 20 (L): N 118.913 118.913 118.460 0.453 RESID 20 (L): HA 3.898 3.898 3.676 0.222 RESID 20 (L): C 179.657 179.657 178.505 1.152 RESID 20 (L): CA 58.330 58.330 57.801 0.529 RESID 20 (L): CB 40.460 40.460 41.092 -0.632 RESID 20 (L): H 8.012 8.012 7.715 0.297 RESID 21 (D): N 118.448 118.448 119.020 -0.572 RESID 21 (D): HA 4.456 4.456 4.383 0.073 RESID 21 (D): C 180.358 180.358 178.390 1.968 RESID 21 (D): CA 57.680 57.680 57.344 0.335 RESID 21 (D): CB 40.520 40.520 41.119 -0.599 RESID 21 (D): H 8.814 8.814 7.934 0.880 RESID 22 (E): N 122.661 122.661 118.604 4.057 RESID 22 (E): HA 3.742 3.742 4.001 -0.259 RESID 22 (E): C 178.371 178.371 178.349 0.022 RESID 22 (E): CA 59.240 59.240 58.781 0.459 RESID 22 (E): CB 28.780 28.780 29.691 -0.911 RESID 22 (E): H 8.544 8.544 7.753 0.791 RESID 23 (Y): N 114.768 114.768 116.685 -1.917 RESID 23 (Y): HA 4.250 4.250 4.325 -0.075 RESID 23 (Y): C 175.724 175.724 175.781 -0.057 RESID 23 (Y): CA 59.070 59.070 59.092 -0.022 RESID 23 (Y): CB 39.020 39.020 38.656 0.364 RESID 23 (Y): H 7.522 7.522 7.826 -0.304 RESID 24 (G): N 110.449 110.449 106.287 4.162 RESID 24 (G): C 174.534 174.534 174.335 0.199 RESID 24 (G): CA 47.120 47.120 45.041 2.079 RESID 24 (G): H 7.792 7.792 7.468 0.324 RESID 25 (V): N 122.714 122.714 121.467 1.247 RESID 25 (V): HA 3.959 3.959 4.017 -0.058 RESID 25 (V): C 176.266 176.266 176.019 0.247 RESID 25 (V): CA 62.000 62.000 62.502 -0.501 RESID 25 (V): CB 32.480 32.480 32.103 0.377 RESID 25 (V): H 8.393 8.393 7.924 0.469 RESID 26 (S): N 123.498 123.498 124.668 -1.170 RESID 26 (S): HA 4.351 4.351 4.409 -0.058 RESID 26 (S): C 173.513 173.513 173.537 -0.024 RESID 26 (S): CA 59.040 59.040 58.339 0.701 RESID 26 (S): CB 63.530 63.530 62.567 0.963 RESID 26 (S): H 8.559 8.559 8.732 -0.173 RESID 27 (Y): N 119.756 119.756 122.206 -2.450 RESID 27 (Y): HA 4.983 4.983 5.029 -0.046 RESID 27 (Y): C 172.355 172.355 174.942 -2.587 RESID 27 (Y): CA 55.750 55.750 54.620 1.130 RESID 27 (Y): CB 40.730 40.730 40.634 0.096 RESID 27 (Y): H 7.838 7.838 7.753 0.085 RESID 28 (E): N 123.126 123.126 120.309 2.817 RESID 28 (E): HA 4.728 4.728 4.727 0.001 RESID 28 (E): CA 51.420 51.420 52.038 -0.618 RESID 28 (E): CB 31.790 31.790 32.067 -0.277 RESID 28 (E): H 9.006 9.006 8.867 0.139 RESID 29 (P): HA 5.619 5.619 4.862 0.757 RESID 29 (P): C 177.276 177.276 176.269 1.007 RESID 29 (P): CA 61.820 61.820 63.273 -1.453 RESID 29 (P): CB 31.890 31.890 31.515 0.375 RESID 30 (I): N 127.043 127.043 120.102 6.941 RESID 30 (I): HA 4.104 4.104 4.371 -0.267 RESID 30 (I): C 174.948 174.948 173.842 1.106 RESID 30 (I): CA 60.360 60.360 58.206 2.154 RESID 30 (I): CB 42.210 42.210 41.611 0.599 RESID 30 (I): H 9.148 9.148 8.148 1.000 RESID 31 (D): N 128.946 128.946 122.910 6.036 RESID 31 (D): HA 4.892 4.892 5.551 -0.659 RESID 31 (D): C 176.373 176.373 177.460 -1.087 RESID 31 (D): CA 54.600 54.600 55.295 -0.695 RESID 31 (D): CB 42.920 42.920 41.548 1.372 RESID 31 (D): H 9.092 9.092 8.473 0.619 RESID 32 (I): N 127.576 127.576 126.846 0.730 RESID 32 (I): HA 4.092 4.092 4.000 0.092 RESID 32 (I): C 174.013 174.013 176.391 -2.378 RESID 32 (I): CA 62.520 62.520 64.075 -1.555 RESID 32 (I): CB 40.750 40.750 38.638 2.112 RESID 32 (I): H 9.362 9.362 8.174 1.188 RESID 33 (V): N 123.498 123.498 117.327 6.171 RESID 33 (V): HA 3.643 3.643 3.836 -0.193 RESID 33 (V): C 176.819 176.819 177.214 -0.395 RESID 33 (V): CA 65.050 65.050 63.629 1.421 RESID 33 (V): CB 31.970 31.970 31.119 0.851 RESID 33 (V): H 8.445 8.445 7.704 0.741 RESID 34 (Q): N 119.897 119.897 118.303 1.594 RESID 34 (Q): HA 3.953 3.953 4.174 -0.221 RESID 34 (Q): C 176.734 176.734 176.592 0.142 RESID 34 (Q): CA 57.540 57.540 57.719 -0.179 RESID 34 (Q): CB 29.860 29.860 29.253 0.607 RESID 34 (Q): H 8.650 8.650 8.253 0.397 RESID 35 (H): N 118.090 118.090 117.124 0.966 RESID 35 (H): HA 4.964 4.964 4.951 0.013 RESID 35 (H): C 173.758 173.758 174.204 -0.446 RESID 35 (H): CA 53.660 53.660 55.230 -1.571 RESID 35 (H): CB 29.190 29.190 30.626 -1.436 RESID 35 (H): H 8.178 8.178 7.910 0.268 RESID 36 (T): N 118.794 118.794 119.048 -0.254 RESID 36 (T): HA 4.142 4.142 4.336 -0.194 RESID 36 (T): CA 62.080 62.080 62.008 0.072 RESID 36 (T): CB 70.180 70.180 69.169 1.011 RESID 36 (T): H 7.468 7.468 7.532 -0.064 RESID 37 (P): HA 4.275 4.275 4.487 -0.212 RESID 37 (P): C 174.970 174.970 176.184 -1.214 RESID 37 (P): CA 62.970 62.970 62.158 0.812 RESID 37 (P): CB 29.430 29.430 31.974 -2.544 RESID 38 (T): N 111.512 111.512 111.268 0.244 RESID 38 (T): HA 4.298 4.298 4.452 -0.153 RESID 38 (T): C 175.756 175.756 176.414 -0.658 RESID 38 (T): CA 60.700 60.700 61.431 -0.731 RESID 38 (T): CB 71.560 71.560 69.847 1.713 RESID 38 (T): H 8.220 8.220 7.934 0.286 RESID 39 (I): N 119.950 119.950 120.750 -0.800 RESID 39 (I): HA 3.677 3.677 3.826 -0.149 RESID 39 (I): C 177.871 177.871 177.753 0.118 RESID 39 (I): CA 67.100 67.100 65.444 1.656 RESID 39 (I): CB 38.140 38.140 37.652 0.488 RESID 39 (I): H 8.763 8.763 8.555 0.208 RESID 40 (N): N 116.189 116.189 117.313 -1.124 RESID 40 (N): HA 4.349 4.349 4.477 -0.128 RESID 40 (N): C 178.445 178.445 177.399 1.046 RESID 40 (N): CA 56.330 56.330 56.431 -0.101 RESID 40 (N): CB 37.940 37.940 37.684 0.256 RESID 40 (N): H 8.180 8.180 8.572 -0.392 RESID 41 (E): N 121.970 121.970 119.739 2.231 RESID 41 (E): HA 3.915 3.915 4.188 -0.273 RESID 41 (E): C 180.093 180.093 179.016 1.077 RESID 41 (E): CA 59.590 59.590 58.258 1.331 RESID 41 (E): CB 29.750 29.750 29.029 0.721 RESID 41 (E): H 7.782 7.782 7.567 0.215 RESID 42 (F): N 118.929 118.929 120.555 -1.626 RESID 42 (F): HA 4.170 4.170 4.159 0.011 RESID 42 (F): C 178.488 178.488 177.286 1.202 RESID 42 (F): CA 63.020 63.020 62.177 0.843 RESID 42 (F): CB 39.230 39.230 38.965 0.265 RESID 42 (F): H 8.776 8.776 8.543 0.233 RESID 43 (K): N 118.820 118.820 118.231 0.589 RESID 43 (K): HA 3.795 3.795 4.030 -0.235 RESID 43 (K): C 179.816 179.816 179.167 0.649 RESID 43 (K): CA 61.150 61.150 59.505 1.645 RESID 43 (K): CB 32.240 32.240 31.927 0.313 RESID 43 (K): H 8.775 8.775 8.267 0.508 RESID 44 (T): N 118.754 118.754 117.569 1.185 RESID 44 (T): HA 3.894 3.894 4.052 -0.158 RESID 44 (T): C 175.214 175.214 176.327 -1.113 RESID 44 (T): CA 66.900 66.900 67.096 -0.196 RESID 44 (T): CB 68.920 68.920 68.657 0.263 RESID 44 (T): H 7.959 7.959 7.943 0.016 RESID 45 (I): N 122.671 122.671 119.116 3.555 RESID 45 (I): HA 3.807 3.807 3.799 0.008 RESID 45 (I): C 180.273 180.273 177.593 2.680 RESID 45 (I): CA 66.050 66.050 64.797 1.253 RESID 45 (I): CB 38.750 38.750 37.291 1.459 RESID 45 (I): H 8.100 8.100 7.698 0.402 RESID 46 (I): N 123.392 123.392 120.883 2.509 RESID 46 (I): HA 3.525 3.525 3.949 -0.424 RESID 46 (I): C 178.509 178.509 177.376 1.133 RESID 46 (I): CA 65.810 65.810 64.681 1.129 RESID 46 (I): CB 38.110 38.110 38.069 0.041 RESID 46 (I): H 8.778 8.778 8.009 0.769 RESID 47 (A): N 123.336 123.336 120.906 2.430 RESID 47 (A): HA 4.048 4.048 4.153 -0.105 RESID 47 (A): C 180.114 180.114 179.008 1.106 RESID 47 (A): CA 54.900 54.900 54.565 0.335 RESID 47 (A): CB 18.330 18.330 18.358 -0.028 RESID 47 (A): H 8.232 8.232 7.811 0.421 RESID 48 (N): N 114.090 114.090 116.036 -1.946 RESID 48 (N): HA 4.490 4.490 4.754 -0.264 RESID 48 (N): C 177.776 177.776 177.635 0.141 RESID 48 (N): CA 55.070 55.070 55.676 -0.606 RESID 48 (N): CB 38.670 38.670 39.620 -0.950 RESID 48 (N): H 8.464 8.464 8.240 0.224 RESID 49 (T): N 106.742 106.742 110.340 -3.598 RESID 49 (T): HA 4.471 4.471 4.700 -0.229 RESID 49 (T): C 176.968 176.968 175.926 1.042 RESID 49 (T): CA 62.550 62.550 63.128 -0.578 RESID 49 (T): CB 72.150 72.150 70.837 1.313 RESID 49 (T): H 8.035 8.035 8.006 0.029 RESID 50 (G): N 112.246 112.246 111.516 0.730 RESID 50 (G): C 174.055 174.055 174.215 -0.160 RESID 50 (G): CA 45.940 45.940 44.849 1.091 RESID 50 (G): H 8.323 8.323 7.864 0.459 RESID 51 (V): N 121.212 121.212 119.513 1.699 RESID 51 (V): HA 3.875 3.875 4.202 -0.327 RESID 51 (V): C 173.120 173.120 175.374 -2.254 RESID 51 (V): CA 61.380 61.380 60.762 0.618 RESID 51 (V): CB 31.890 31.890 33.476 -1.586 RESID 51 (V): H 7.429 7.429 7.456 -0.027 RESID 52 (E): N 126.158 126.158 124.885 1.273 RESID 52 (E): HA 4.109 4.109 4.270 -0.161 RESID 52 (E): C 178.190 178.190 176.667 1.523 RESID 52 (E): CA 56.240 56.240 56.830 -0.589 RESID 52 (E): CB 30.190 30.190 29.782 0.408 RESID 52 (E): H 7.881 7.881 8.513 -0.632 RESID 53 (I): N 125.807 125.807 125.095 0.712 RESID 53 (I): HA 3.424 3.424 3.880 -0.456 RESID 53 (I): C 177.425 177.425 176.131 1.294 RESID 53 (I): CA 65.780 65.780 63.340 2.440 RESID 53 (I): CB 37.960 37.960 38.076 -0.116 RESID 53 (I): H 8.430 8.430 8.673 -0.243 RESID 54 (N): N 116.588 116.588 117.644 -1.056 RESID 54 (N): HA 4.456 4.456 4.794 -0.338 RESID 54 (N): C 178.807 178.807 177.084 1.723 RESID 54 (N): CA 55.770 55.770 56.174 -0.404 RESID 54 (N): CB 37.140 37.140 38.274 -1.134 RESID 54 (N): H 8.585 8.585 8.491 0.094 RESID 55 (K): N 117.013 117.013 117.751 -0.738 RESID 55 (K): HA 4.102 4.102 4.165 -0.063 RESID 55 (K): C 176.819 176.819 177.318 -0.499 RESID 55 (K): CA 57.560 57.560 58.305 -0.745 RESID 55 (K): CB 32.180 32.180 31.529 0.651 RESID 55 (K): H 7.661 7.661 8.274 -0.613 RESID 56 (L): N 114.768 114.768 118.515 -3.747 RESID 56 (L): HA 3.927 3.927 4.339 -0.412 RESID 56 (L): C 176.702 176.702 176.786 -0.084 RESID 56 (L): CA 55.920 55.920 55.299 0.621 RESID 56 (L): CB 42.020 42.020 41.922 0.098 RESID 56 (L): H 7.690 7.690 7.233 0.457 RESID 57 (F): N 114.558 114.558 118.148 -3.590 RESID 57 (F): HA 4.448 4.448 4.647 -0.200 RESID 57 (F): C 176.319 176.319 176.718 -0.399 RESID 57 (F): CA 58.470 58.470 59.234 -0.764 RESID 57 (F): CB 40.700 40.700 39.623 1.077 RESID 57 (F): H 7.032 7.032 7.724 -0.692 RESID 58 (N): N 118.674 118.674 122.186 -3.512 RESID 58 (N): HA 4.486 4.486 4.744 -0.258 RESID 58 (N): CA 51.540 51.540 53.574 -2.034 RESID 58 (N): CB 36.910 36.910 38.426 -1.516 RESID 58 (N): H 8.659 8.659 8.708 -0.049 RESID 60 (H): HA 4.562 4.562 4.735 -0.173 RESID 60 (H): C 176.309 176.309 176.662 -0.353 RESID 60 (H): CA 55.920 55.920 56.245 -0.325 RESID 60 (H): CB 30.890 30.890 31.341 -0.451 RESID 61 (G): N 106.925 106.925 108.535 -1.610 RESID 61 (G): CA 45.180 45.180 46.059 -0.879 RESID 61 (G): H 7.284 7.284 8.363 -1.079 RESID 63 (K): HA 4.048 4.048 4.047 0.001 RESID 63 (K): C 177.435 177.435 179.089 -1.654 RESID 63 (K): CA 58.300 58.300 59.338 -1.038 RESID 63 (K): CB 31.160 31.160 32.273 -1.113 RESID 64 (Y): N 119.737 119.737 120.351 -0.614 RESID 64 (Y): HA 3.656 3.656 4.146 -0.490 RESID 64 (Y): C 178.339 178.339 176.302 2.037 RESID 64 (Y): CA 61.610 61.610 61.664 -0.054 RESID 64 (Y): CB 38.900 38.900 38.559 0.341 RESID 64 (Y): H 7.644 7.644 8.562 -0.918 RESID 65 (R): N 118.236 118.236 115.091 3.145 RESID 65 (R): HA 4.210 4.210 4.469 -0.259 RESID 65 (R): C 179.816 179.816 177.326 2.490 RESID 65 (R): CA 59.090 59.090 56.157 2.933 RESID 65 (R): CB 30.160 30.160 29.835 0.324 RESID 65 (R): H 7.358 7.358 7.848 -0.490 RESID 66 (E): N 123.063 123.063 121.121 1.942 RESID 66 (E): HA 3.917 3.917 4.196 -0.279 RESID 66 (E): C 178.626 178.626 177.901 0.725 RESID 66 (E): CA 59.450 59.450 58.759 0.691 RESID 66 (E): CB 29.690 29.690 29.653 0.037 RESID 66 (E): H 8.789 8.789 7.972 0.817 RESID 67 (L): N 115.817 115.817 117.220 -1.403 RESID 67 (L): HA 4.130 4.130 4.214 -0.084 RESID 67 (L): C 176.171 176.171 177.265 -1.094 RESID 67 (L): CA 54.750 54.750 55.389 -0.639 RESID 67 (L): CB 42.020 42.020 42.570 -0.550 RESID 67 (L): H 7.907 7.907 7.775 0.132 RESID 68 (D): N 118.063 118.063 117.649 0.414 RESID 68 (D): HA 4.414 4.414 4.402 0.012 RESID 68 (D): C 177.521 177.521 177.263 0.258 RESID 68 (D): CA 54.400 54.400 54.585 -0.185 RESID 68 (D): CB 39.640 39.640 39.941 -0.301 RESID 68 (D): H 7.878 7.878 7.810 0.068 RESID 69 (L): N 115.724 115.724 119.598 -3.874 RESID 69 (L): HA 3.439 3.439 3.838 -0.399 RESID 69 (L): C 177.584 177.584 178.001 -0.417 RESID 69 (L): CA 57.480 57.480 57.225 0.255 RESID 69 (L): CB 38.700 38.700 41.485 -2.785 RESID 69 (L): H 7.285 7.285 7.569 -0.284 RESID 70 (K): N 119.751 119.751 118.306 1.445 RESID 70 (K): HA 3.961 3.961 3.675 0.286 RESID 70 (K): C 177.903 177.903 177.965 -0.062 RESID 70 (K): CA 59.480 59.480 58.324 1.157 RESID 70 (K): CB 31.980 31.980 31.426 0.554 RESID 70 (K): H 8.601 8.601 7.573 1.028 RESID 71 (N): N 113.386 113.386 116.937 -3.551 RESID 71 (N): HA 4.726 4.726 4.597 0.129 RESID 71 (N): C 176.808 176.808 176.847 -0.039 RESID 71 (N): CA 54.370 54.370 55.706 -1.336 RESID 71 (N): CB 39.960 39.960 38.513 1.447 RESID 71 (N): H 6.965 6.965 7.691 -0.726 RESID 72 (K): N 118.475 118.475 118.889 -0.414 RESID 72 (K): HA 4.149 4.149 4.232 -0.083 RESID 72 (K): C 178.849 178.849 178.780 0.069 RESID 72 (K): CA 57.920 57.920 58.181 -0.261 RESID 72 (K): CB 34.030 34.030 32.869 1.161 RESID 72 (K): H 8.113 8.113 7.585 0.528 RESID 73 (L): N 120.458 120.458 120.817 -0.359 RESID 73 (L): HA 3.599 3.599 3.916 -0.317 RESID 73 (L): C 178.126 178.126 178.194 -0.068 RESID 73 (L): CA 58.830 58.830 57.278 1.552 RESID 73 (L): CB 40.900 40.900 41.459 -0.559 RESID 73 (L): H 8.549 8.549 8.090 0.459 RESID 74 (Q): N 112.719 112.719 115.802 -3.083 RESID 74 (Q): HA 4.178 4.178 4.105 0.073 RESID 74 (Q): C 176.883 176.883 177.360 -0.477 RESID 74 (Q): CA 57.250 57.250 58.068 -0.818 RESID 74 (Q): CB 28.430 28.430 28.710 -0.280 RESID 74 (Q): H 7.918 7.918 7.795 0.123 RESID 75 (T): N 108.336 108.336 112.904 -4.568 RESID 75 (T): HA 4.410 4.410 4.458 -0.048 RESID 75 (T): C 174.619 174.619 174.547 0.072 RESID 75 (T): CA 61.760 61.760 61.534 0.226 RESID 75 (T): CB 69.950 69.950 69.845 0.105 RESID 75 (T): H 7.620 7.620 7.651 -0.031 RESID 76 (L): N 122.754 122.754 120.273 2.481 RESID 76 (L): HA 4.488 4.488 4.642 -0.154 RESID 76 (L): C 177.234 177.234 176.052 1.182 RESID 76 (L): CA 54.190 54.190 53.279 0.910 RESID 76 (L): CB 44.040 44.040 42.102 1.938 RESID 76 (L): H 7.191 7.191 7.588 -0.397 RESID 77 (S): N 119.431 119.431 113.557 5.874 RESID 77 (S): HA 4.465 4.465 4.597 -0.132 RESID 77 (S): C 175.320 175.320 175.416 -0.096 RESID 77 (S): CA 57.360 57.360 56.826 0.534 RESID 77 (S): CB 65.080 65.080 65.515 -0.435 RESID 77 (S): H 9.367 9.367 8.290 1.077 RESID 78 (D): N 122.766 122.766 125.162 -2.396 RESID 78 (D): HA 4.195 4.195 4.359 -0.164 RESID 78 (D): C 178.211 178.211 177.715 0.496 RESID 78 (D): CA 58.470 58.470 57.684 0.786 RESID 78 (D): CB 39.460 39.460 40.688 -1.228 RESID 78 (D): H 9.055 9.055 8.868 0.187 RESID 79 (D): N 117.917 117.917 119.962 -2.045 RESID 79 (D): HA 4.275 4.275 4.368 -0.093 RESID 79 (D): C 179.179 179.179 178.028 1.151 RESID 79 (D): CA 58.000 58.000 57.318 0.682 RESID 79 (D): CB 40.310 40.310 40.981 -0.671 RESID 79 (D): H 8.245 8.245 7.813 0.432 RESID 80 (E): N 120.229 120.229 118.924 1.305 RESID 80 (E): HA 3.917 3.917 4.278 -0.361 RESID 80 (E): C 180.369 180.369 179.010 1.359 RESID 80 (E): CA 59.300 59.300 58.865 0.435 RESID 80 (E): CB 30.920 30.920 29.706 1.214 RESID 80 (E): H 7.732 7.732 7.688 0.044 RESID 81 (K): N 120.163 120.163 120.080 0.083 RESID 81 (K): HA 3.846 3.846 4.297 -0.451 RESID 81 (K): C 177.956 177.956 179.167 -1.211 RESID 81 (K): CA 60.940 60.940 59.604 1.336 RESID 81 (K): CB 33.620 33.620 32.544 1.077 RESID 81 (K): H 8.340 8.340 7.449 0.891 RESID 82 (L): N 117.478 117.478 119.469 -1.991 RESID 82 (L): HA 3.673 3.673 3.627 0.046 RESID 82 (L): C 178.870 178.870 178.669 0.201 RESID 82 (L): CA 57.770 57.770 58.138 -0.368 RESID 82 (L): CB 41.750 41.750 41.589 0.161 RESID 82 (L): H 8.161 8.161 7.950 0.211 RESID 83 (E): N 119.824 119.824 119.363 0.461 RESID 83 (E): HA 3.740 3.740 3.924 -0.184 RESID 83 (E): C 179.009 179.009 179.259 -0.250 RESID 83 (E): CA 59.480 59.480 59.481 -0.001 RESID 83 (E): CB 29.340 29.340 29.412 -0.072 RESID 83 (E): H 7.999 7.999 7.753 0.246 RESID 84 (L): N 119.684 119.684 119.753 -0.069 RESID 84 (L): HA 3.942 3.942 3.934 0.008 RESID 84 (L): C 179.264 179.264 179.081 0.183 RESID 84 (L): CA 58.090 58.090 57.944 0.146 RESID 84 (L): CB 42.310 42.310 41.779 0.531 RESID 84 (L): H 7.470 7.470 7.780 -0.310 RESID 85 (L): N 119.086 119.086 118.567 0.519 RESID 85 (L): HA 3.384 3.384 3.670 -0.286 RESID 85 (L): C 176.064 176.064 179.178 -3.114 RESID 85 (L): CA 57.860 57.860 57.256 0.604 RESID 85 (L): CB 42.360 42.360 40.992 1.368 RESID 85 (L): H 7.726 7.726 7.629 0.097 RESID 86 (S): N 105.708 105.708 113.298 -7.590 RESID 86 (S): HA 4.283 4.283 4.674 -0.391 RESID 86 (S): C 176.351 176.351 176.067 0.284 RESID 86 (S): CA 60.380 60.380 60.651 -0.271 RESID 86 (S): CB 64.400 64.400 63.380 1.020 RESID 86 (S): H 7.617 7.617 7.893 -0.276 RESID 87 (S): N 115.392 115.392 116.052 -0.660 RESID 87 (S): HA 4.345 4.345 4.332 0.013 RESID 87 (S): C 174.534 174.534 174.623 -0.089 RESID 87 (S): CA 59.820 59.820 61.227 -1.407 RESID 87 (S): CB 64.340 64.340 63.870 0.470 RESID 87 (S): H 7.644 7.644 7.865 -0.221 RESID 88 (D): N 120.295 120.295 120.020 0.275 RESID 88 (D): HA 4.604 4.604 4.807 -0.203 RESID 88 (D): C 175.618 175.618 175.805 -0.187 RESID 88 (D): CA 54.010 54.010 53.617 0.393 RESID 88 (D): CB 41.020 41.020 42.996 -1.976 RESID 88 (D): H 7.104 7.104 7.706 -0.602 RESID 89 (G): N 111.841 111.841 110.247 1.594 RESID 89 (G): C 176.171 176.171 174.834 1.337 RESID 89 (G): CA 47.680 47.680 46.508 1.172 RESID 89 (G): H 9.325 9.325 8.487 0.838 RESID 90 (M): N 117.877 117.877 117.271 0.606 RESID 90 (M): HA 4.075 4.075 4.281 -0.206 RESID 90 (M): C 178.456 178.456 178.011 0.445 RESID 90 (M): CA 56.400 56.400 56.655 -0.255 RESID 90 (M): CB 30.540 30.540 31.740 -1.200 RESID 90 (M): H 8.593 8.593 7.791 0.802 RESID 91 (L): N 118.027 118.027 118.220 -0.193 RESID 91 (L): HA 4.279 4.279 4.197 0.082 RESID 91 (L): C 176.298 176.298 176.511 -0.213 RESID 91 (L): CA 55.460 55.460 55.654 -0.194 RESID 91 (L): CB 43.130 43.130 41.907 1.223 RESID 91 (L): H 8.224 8.224 7.279 0.945 RESID 92 (V): N 120.960 120.960 117.467 3.493 RESID 92 (V): HA 4.001 4.001 4.402 -0.401 RESID 92 (V): C 175.990 175.990 176.136 -0.146 RESID 92 (V): CA 61.150 61.150 61.114 0.036 RESID 92 (V): CB 32.270 32.270 33.024 -0.754 RESID 92 (V): H 7.093 7.093 7.045 0.048 RESID 93 (K): N 130.687 130.687 124.594 6.093 RESID 93 (K): HA 3.706 3.706 4.271 -0.565 RESID 93 (K): C 171.855 171.855 177.035 -5.180 RESID 93 (K): CA 57.920 57.920 56.525 1.395 RESID 93 (K): CB 32.800 32.800 31.561 1.239 RESID 93 (K): H 8.442 8.442 8.131 0.311 RESID 94 (R): N 115.791 115.791 123.605 -7.814 RESID 94 (R): H 7.676 7.676 8.438 -0.762 RESID 95 (P): C 175.108 175.108 175.430 -0.322 RESID 96 (L): N 128.494 128.494 126.080 2.414 RESID 96 (L): HA 4.981 4.981 5.503 -0.522 RESID 96 (L): C 173.216 173.216 174.272 -1.056 RESID 96 (L): CA 54.870 54.870 53.498 1.372 RESID 96 (L): CB 43.660 43.660 46.956 -3.296 RESID 96 (L): H 8.246 8.246 8.582 -0.336 RESID 97 (A): N 131.035 131.035 126.599 4.436 RESID 97 (A): HA 5.870 5.870 5.492 0.378 RESID 97 (A): C 174.938 174.938 175.140 -0.202 RESID 97 (A): CA 49.850 49.850 51.285 -1.435 RESID 97 (A): CB 20.070 20.070 21.869 -1.798 RESID 97 (A): H 8.839 8.839 9.052 -0.213 RESID 98 (V): N 119.830 119.830 125.139 -5.309 RESID 98 (V): HA 5.556 5.556 5.041 0.515 RESID 98 (V): C 173.896 173.896 173.849 0.047 RESID 98 (V): CA 59.270 59.270 60.747 -1.477 RESID 98 (V): CB 35.970 35.970 36.391 -0.421 RESID 98 (V): H 8.824 8.824 8.807 0.017 RESID 99 (M): N 127.537 127.537 125.324 2.213 RESID 99 (M): HA 4.430 4.430 4.919 -0.489 RESID 99 (M): CA 56.710 56.710 53.628 3.082 RESID 99 (M): CB 31.050 31.050 36.731 -5.681 RESID 99 (M): H 8.873 8.873 8.656 0.217 RESID 100 (G): C 173.024 173.024 174.832 -1.808 RESID 100 (G): CA 47.970 47.970 47.100 0.870 RESID 101 (D): N 124.308 124.308 115.384 8.924 RESID 101 (D): HA 4.199 4.199 5.042 -0.843 RESID 101 (D): C 175.172 175.172 176.164 -0.992 RESID 101 (D): CA 53.310 53.310 53.525 -0.215 RESID 101 (D): CB 40.170 40.170 42.145 -1.975 RESID 101 (D): H 8.257 8.257 7.936 0.321 RESID 102 (K): N 121.002 121.002 118.900 2.102 RESID 102 (K): HA 4.406 4.406 4.671 -0.265 RESID 102 (K): C 174.257 174.257 174.020 0.237 RESID 102 (K): CA 55.370 55.370 55.281 0.089 RESID 102 (K): CB 36.230 36.230 35.429 0.801 RESID 102 (K): H 8.108 8.108 7.947 0.161 RESID 103 (I): N 118.488 118.488 120.117 -1.629 RESID 103 (I): HA 5.859 5.859 5.162 0.697 RESID 103 (I): C 173.652 173.652 174.077 -0.425 RESID 103 (I): CA 58.620 58.620 59.644 -1.024 RESID 103 (I): CB 42.250 42.250 41.876 0.374 RESID 103 (I): H 8.038 8.038 8.136 -0.098 RESID 104 (T): N 115.441 115.441 118.834 -3.393 RESID 104 (T): HA 4.524 4.524 4.659 -0.135 RESID 104 (T): C 173.503 173.503 172.759 0.744 RESID 104 (T): CA 60.660 60.660 60.635 0.025 RESID 104 (T): CB 72.460 72.460 71.646 0.814 RESID 104 (T): H 9.360 9.360 9.091 0.269 RESID 105 (L): N 123.352 123.352 126.757 -3.405 RESID 105 (L): HA 5.023 5.023 4.727 0.296 RESID 105 (L): C 178.860 178.860 177.517 1.343 RESID 105 (L): CA 53.040 53.040 54.081 -1.041 RESID 105 (L): CB 44.290 44.290 43.884 0.406 RESID 105 (L): H 8.857 8.857 8.629 0.228 RESID 106 (G): N 108.363 108.363 111.700 -3.337 RESID 106 (G): C 172.100 172.100 173.397 -1.297 RESID 106 (G): CA 44.870 44.870 44.553 0.316 RESID 106 (G): H 8.241 8.241 8.434 -0.193 RESID 107 (F): HA 4.688 4.688 4.765 -0.077 RESID 107 (F): CA 58.000 58.000 57.793 0.207 RESID 107 (F): CB 41.620 41.620 39.229 2.391 RESID 108 (K): N 129.677 129.677 128.351 1.326 RESID 108 (K): HA 3.902 3.902 4.219 -0.317 RESID 108 (K): CA 54.650 54.650 54.777 -0.127 RESID 108 (K): CB 34.130 34.130 33.837 0.293 RESID 108 (K): H 7.351 7.351 7.186 0.165 RESID 109 (E): HA 2.960 2.960 3.335 -0.375 RESID 109 (E): C 177.255 177.255 177.601 -0.346 RESID 109 (E): CA 60.840 60.840 59.950 0.890 RESID 109 (E): CB 29.300 29.300 29.509 -0.209 RESID 110 (D): N 115.831 115.831 118.599 -2.768 RESID 110 (D): HA 4.157 4.157 4.218 -0.061 RESID 110 (D): C 178.456 178.456 178.211 0.245 RESID 110 (D): CA 56.910 56.910 57.777 -0.867 RESID 110 (D): CB 39.210 39.210 40.305 -1.095 RESID 110 (D): H 8.654 8.654 8.328 0.326 RESID 111 (Q): N 119.458 119.458 117.072 2.386 RESID 111 (Q): HA 4.081 4.081 3.912 0.169 RESID 111 (Q): C 179.189 179.189 178.486 0.703 RESID 111 (Q): CA 58.140 58.140 58.340 -0.200 RESID 111 (Q): CB 28.850 28.850 27.982 0.868 RESID 111 (Q): H 6.993 6.993 8.218 -1.225 RESID 112 (Y): N 124.973 124.973 119.171 5.802 RESID 112 (Y): HA 3.927 3.927 4.125 -0.198 RESID 112 (Y): C 178.254 178.254 178.009 0.245 RESID 112 (Y): CA 62.690 62.690 60.886 1.804 RESID 112 (Y): CB 36.660 36.660 37.680 -1.020 RESID 112 (Y): H 8.289 8.289 7.866 0.423 RESID 113 (K): N 118.329 118.329 118.725 -0.396 RESID 113 (K): HA 3.913 3.913 4.074 -0.161 RESID 113 (K): C 178.296 178.296 178.405 -0.109 RESID 113 (K): CA 60.080 60.080 58.632 1.448 RESID 113 (K): CB 32.810 32.810 31.761 1.049 RESID 113 (K): H 8.310 8.310 8.105 0.205 RESID 114 (E): N 115.605 115.605 117.305 -1.700 RESID 114 (E): HA 3.896 3.896 4.128 -0.232 RESID 114 (E): C 177.308 177.308 177.945 -0.637 RESID 114 (E): CA 58.310 58.310 58.459 -0.149 RESID 114 (E): CB 30.140 30.140 29.470 0.670 RESID 114 (E): H 7.603 7.603 7.738 -0.135 RESID 115 (T): N 112.256 112.256 113.617 -1.361 RESID 115 (T): HA 3.666 3.666 4.190 -0.524 RESID 115 (T): C 174.672 174.672 175.069 -0.397 RESID 115 (T): CA 65.710 65.710 64.611 1.099 RESID 115 (T): CB 68.700 68.700 69.091 -0.391 RESID 115 (T): H 7.591 7.591 7.837 -0.246 RESID 116 (W): N 116.495 116.495 121.178 -4.683 RESID 116 (W): HA 5.303 5.303 4.558 0.745 RESID 116 (W): C 176.553 176.553 177.008 -0.455 RESID 116 (W): CA 55.620 55.620 58.018 -2.398 RESID 116 (W): CB 31.430 31.430 29.870 1.560 RESID 116 (W): H 7.661 7.661 7.662 -0.001 RESID 117 (L): N 116.588 116.588 119.060 -2.472 RESID 117 (L): HA 4.602 4.602 4.680 -0.078 RESID 117 (L): C 175.788 175.788 176.927 -1.139 RESID 117 (L): CA 53.860 53.860 54.309 -0.449 RESID 117 (L): CB 40.880 40.880 42.962 -2.082 RESID 117 (L): H 6.922 6.922 7.452 -0.530 N HA C CA CB H RESID 3 (K): 0.218 0.219 -2.525 1.900 2.284 0.043 RESID 4 (F): 1.132 0.110 -1.573 0.651 4.043 0.308 RESID 5 (Y): -1.819 0.051 0.830 -0.278 -0.340 0.790 RESID 6 (Q): -3.157 -0.539 -1.800 -0.452 -1.677 0.162 RESID 7 (Y): -4.799 0.300 ----- -2.370 1.601 -1.459 RESID 12 (T): ----- 0.013 -0.172 -1.251 -0.022 ----- RESID 13 (C): -0.660 -0.115 -1.754 1.452 6.399 -0.166 RESID 14 (K): -1.238 -0.148 0.237 0.672 0.265 0.189 RESID 15 (K): -0.420 -0.319 -0.724 0.547 1.001 -0.523 RESID 16 (A): 1.768 -1.380 -1.228 -0.554 0.952 -0.558 RESID 17 (A): -0.611 0.207 -0.558 0.268 -0.805 0.084 RESID 18 (K): -3.787 -0.052 0.219 0.352 0.254 -0.067 RESID 19 (F): 0.914 0.051 -0.536 -0.093 -0.031 -0.431 RESID 20 (L): 0.453 0.222 1.152 0.529 -0.632 0.297 RESID 21 (D): -0.572 0.073 1.968 0.335 -0.599 0.880 RESID 22 (E): 4.057 -0.259 0.022 0.459 -0.911 0.791 RESID 23 (Y): -1.917 -0.075 -0.057 -0.022 0.364 -0.304 RESID 24 (G): 4.162 ----- 0.199 2.079 ----- 0.324 RESID 25 (V): 1.247 -0.058 0.247 -0.501 0.377 0.469 RESID 26 (S): -1.170 -0.058 -0.024 0.701 0.963 -0.173 RESID 27 (Y): -2.450 -0.046 -2.587 1.130 0.096 0.085 RESID 28 (E): 2.817 0.001 ----- -0.618 -0.277 0.139 RESID 29 (P): ----- 0.757 1.007 -1.453 0.375 ----- RESID 30 (I): 6.941 -0.267 1.106 2.154 0.599 1.000 RESID 31 (D): 6.036 -0.659 -1.087 -0.695 1.372 0.619 RESID 32 (I): 0.730 0.092 -2.378 -1.555 2.112 1.188 RESID 33 (V): 6.171 -0.193 -0.395 1.421 0.851 0.741 RESID 34 (Q): 1.594 -0.221 0.142 -0.179 0.607 0.397 RESID 35 (H): 0.966 0.013 -0.446 -1.571 -1.436 0.268 RESID 36 (T): -0.254 -0.194 ----- 0.072 1.011 -0.064 RESID 37 (P): ----- -0.212 -1.214 0.812 -2.544 ----- RESID 38 (T): 0.244 -0.153 -0.658 -0.731 1.713 0.286 RESID 39 (I): -0.800 -0.149 0.118 1.656 0.488 0.208 RESID 40 (N): -1.124 -0.128 1.046 -0.101 0.256 -0.392 RESID 41 (E): 2.231 -0.273 1.077 1.331 0.721 0.215 RESID 42 (F): -1.626 0.011 1.202 0.843 0.265 0.233 RESID 43 (K): 0.589 -0.235 0.649 1.645 0.313 0.508 RESID 44 (T): 1.185 -0.158 -1.113 -0.196 0.263 0.016 RESID 45 (I): 3.555 0.008 2.680 1.253 1.459 0.402 RESID 46 (I): 2.509 -0.424 1.133 1.129 0.041 0.769 RESID 47 (A): 2.430 -0.105 1.106 0.335 -0.028 0.421 RESID 48 (N): -1.946 -0.264 0.141 -0.606 -0.950 0.224 RESID 49 (T): -3.598 -0.229 1.042 -0.578 1.313 0.029 RESID 50 (G): 0.730 ----- -0.160 1.091 ----- 0.459 RESID 51 (V): 1.699 -0.327 -2.254 0.618 -1.586 -0.027 RESID 52 (E): 1.273 -0.161 1.523 -0.589 0.408 -0.632 RESID 53 (I): 0.712 -0.456 1.294 2.440 -0.116 -0.243 RESID 54 (N): -1.056 -0.338 1.723 -0.404 -1.134 0.094 RESID 55 (K): -0.738 -0.063 -0.499 -0.745 0.651 -0.613 RESID 56 (L): -3.747 -0.412 -0.084 0.621 0.098 0.457 RESID 57 (F): -3.590 -0.200 -0.399 -0.764 1.077 -0.692 RESID 58 (N): -3.512 -0.258 ----- -2.034 -1.516 -0.049 RESID 60 (H): ----- -0.173 -0.353 -0.325 -0.451 ----- RESID 61 (G): -1.610 ----- ----- -0.879 ----- -1.079 RESID 63 (K): ----- 0.001 -1.654 -1.038 -1.113 ----- RESID 64 (Y): -0.614 -0.490 2.037 -0.054 0.341 -0.918 RESID 65 (R): 3.145 -0.259 2.490 2.933 0.324 -0.490 RESID 66 (E): 1.942 -0.279 0.725 0.691 0.037 0.817 RESID 67 (L): -1.403 -0.084 -1.094 -0.639 -0.550 0.132 RESID 68 (D): 0.414 0.012 0.258 -0.185 -0.301 0.068 RESID 69 (L): -3.874 -0.399 -0.417 0.255 -2.785 -0.284 RESID 70 (K): 1.445 0.286 -0.062 1.157 0.554 1.028 RESID 71 (N): -3.551 0.129 -0.039 -1.336 1.447 -0.726 RESID 72 (K): -0.414 -0.083 0.069 -0.261 1.161 0.528 RESID 73 (L): -0.359 -0.317 -0.068 1.552 -0.559 0.459 RESID 74 (Q): -3.083 0.073 -0.477 -0.818 -0.280 0.123 RESID 75 (T): -4.568 -0.048 0.072 0.226 0.105 -0.031 RESID 76 (L): 2.481 -0.154 1.182 0.910 1.938 -0.397 RESID 77 (S): 5.874 -0.132 -0.096 0.534 -0.435 1.077 RESID 78 (D): -2.396 -0.164 0.496 0.786 -1.228 0.187 RESID 79 (D): -2.045 -0.093 1.151 0.682 -0.671 0.432 RESID 80 (E): 1.305 -0.361 1.359 0.435 1.214 0.044 RESID 81 (K): 0.083 -0.451 -1.211 1.336 1.077 0.891 RESID 82 (L): -1.991 0.046 0.201 -0.368 0.161 0.211 RESID 83 (E): 0.461 -0.184 -0.250 -0.001 -0.072 0.246 RESID 84 (L): -0.069 0.008 0.183 0.146 0.531 -0.310 RESID 85 (L): 0.519 -0.286 -3.114 0.604 1.368 0.097 RESID 86 (S): -7.590 -0.391 0.284 -0.271 1.020 -0.276 RESID 87 (S): -0.660 0.013 -0.089 -1.407 0.470 -0.221 RESID 88 (D): 0.275 -0.203 -0.187 0.393 -1.976 -0.602 RESID 89 (G): 1.594 ----- 1.337 1.172 ----- 0.838 RESID 90 (M): 0.606 -0.206 0.445 -0.255 -1.200 0.802 RESID 91 (L): -0.193 0.082 -0.213 -0.194 1.223 0.945 RESID 92 (V): 3.493 -0.401 -0.146 0.036 -0.754 0.048 RESID 93 (K): 6.093 -0.565 -5.180 1.395 1.239 0.311 RESID 94 (R): -7.814 ----- ----- ----- ----- -0.762 RESID 95 (P): ----- ----- -0.322 ----- ----- ----- RESID 96 (L): 2.414 -0.522 -1.056 1.372 -3.296 -0.336 RESID 97 (A): 4.436 0.378 -0.202 -1.435 -1.798 -0.213 RESID 98 (V): -5.309 0.515 0.047 -1.477 -0.421 0.017 RESID 99 (M): 2.213 -0.489 ----- 3.082 -5.681 0.217 RESID 100 (G): ----- ----- -1.808 0.870 ----- ----- RESID 101 (D): 8.924 -0.843 -0.992 -0.215 -1.975 0.321 RESID 102 (K): 2.102 -0.265 0.237 0.089 0.801 0.161 RESID 103 (I): -1.629 0.697 -0.425 -1.024 0.374 -0.098 RESID 104 (T): -3.393 -0.135 0.744 0.025 0.814 0.269 RESID 105 (L): -3.405 0.296 1.343 -1.041 0.406 0.228 RESID 106 (G): -3.337 ----- -1.297 0.316 ----- -0.193 RESID 107 (F): ----- -0.077 ----- 0.207 2.391 ----- RESID 108 (K): 1.326 -0.317 ----- -0.127 0.293 0.165 RESID 109 (E): ----- -0.375 -0.346 0.890 -0.209 ----- RESID 110 (D): -2.768 -0.061 0.245 -0.867 -1.095 0.326 RESID 111 (Q): 2.386 0.169 0.703 -0.200 0.868 -1.225 RESID 112 (Y): 5.802 -0.198 0.245 1.804 -1.020 0.423 RESID 113 (K): -0.396 -0.161 -0.109 1.448 1.049 0.205 RESID 114 (E): -1.700 -0.232 -0.637 -0.149 0.670 -0.135 RESID 115 (T): -1.361 -0.524 -0.397 1.099 -0.391 -0.246 RESID 116 (W): -4.683 0.745 -0.455 -2.398 1.560 -0.001 RESID 117 (L): -2.472 -0.078 -1.139 -0.449 -2.082 -0.530 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 101 Average Difference: -0.002 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 114 Average Difference: 0.102 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 101 Average Difference: 0.104 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 108 Average Difference: -0.183 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 102 Average Difference: -0.164 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 101 Average Difference: -0.083 +/- 0.514 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.102 2.246 RESID 2 (I): HA 3.576 3.576 3.928 -0.352 RESID 2 (I): C 175.884 175.884 175.992 -0.108 RESID 2 (I): CA 62.790 62.790 61.985 0.805 RESID 2 (I): CB 40.400 40.400 37.048 3.352 RESID 2 (I): H 7.539 7.539 8.429 -0.890 RESID 3 (K): N 128.600 128.600 128.294 0.306 RESID 3 (K): HA 4.335 4.335 4.130 0.205 RESID 3 (K): C 173.322 173.322 175.838 -2.516 RESID 3 (K): CA 56.630 56.630 54.767 1.863 RESID 3 (K): CB 32.800 32.800 30.557 2.243 RESID 3 (K): H 8.524 8.524 8.540 -0.016 RESID 4 (F): N 128.560 128.560 127.425 1.135 RESID 4 (F): HA 4.835 4.835 4.655 0.180 RESID 4 (F): C 172.546 172.546 173.845 -1.299 RESID 4 (F): CA 56.570 56.570 55.836 0.734 RESID 4 (F): CB 42.600 42.600 38.716 3.884 RESID 4 (F): H 8.412 8.412 8.059 0.353 RESID 5 (Y): N 125.785 125.785 127.442 -1.657 RESID 5 (Y): HA 5.126 5.126 5.232 -0.106 RESID 5 (Y): C 175.852 175.852 174.971 0.881 RESID 5 (Y): CA 57.980 57.980 57.697 0.283 RESID 5 (Y): CB 38.550 38.550 39.214 -0.664 RESID 5 (Y): H 9.313 9.313 8.480 0.833 RESID 6 (Q): N 117.436 117.436 119.561 -2.125 RESID 6 (Q): HA 4.622 4.622 4.959 -0.337 RESID 6 (Q): C 171.951 171.951 173.658 -1.707 RESID 6 (Q): CA 53.430 53.430 54.115 -0.685 RESID 6 (Q): CB 30.490 30.490 31.916 -1.427 RESID 6 (Q): H 9.110 9.110 8.795 0.315 RESID 7 (Y): N 116.309 116.309 122.014 -5.705 RESID 7 (Y): HA 4.953 4.953 4.720 0.233 RESID 7 (Y): CA 56.130 56.130 57.391 -1.261 RESID 7 (Y): CB 42.860 42.860 39.562 3.298 RESID 7 (Y): H 7.075 7.075 8.569 -1.494 RESID 12 (T): HA 3.868 3.868 3.856 0.012 RESID 12 (T): C 176.203 176.203 175.681 0.522 RESID 12 (T): CA 65.930 65.930 64.573 1.357 RESID 12 (T): CB 68.630 68.630 69.288 -0.658 RESID 13 (C): N 116.721 116.721 121.442 -4.721 RESID 13 (C): HA 4.231 4.231 4.232 -0.001 RESID 13 (C): C 174.938 174.938 176.418 -1.480 RESID 13 (C): CA 63.790 63.790 63.614 0.176 RESID 13 (C): CB 33.590 33.590 27.946 5.644 RESID 13 (C): H 8.441 8.441 8.634 -0.193 RESID 14 (K): N 119.429 119.429 118.289 1.140 RESID 14 (K): HA 4.037 4.037 4.115 -0.078 RESID 14 (K): C 179.370 179.370 179.077 0.293 RESID 14 (K): CA 59.150 59.150 58.568 0.582 RESID 14 (K): CB 32.270 32.270 31.859 0.411 RESID 14 (K): H 7.805 7.805 7.747 0.058 RESID 15 (K): N 119.379 119.379 119.664 -0.285 RESID 15 (K): HA 3.677 3.677 4.184 -0.507 RESID 15 (K): C 177.999 177.999 178.814 -0.815 RESID 15 (K): CA 59.270 59.270 58.947 0.323 RESID 15 (K): CB 32.630 32.630 32.074 0.556 RESID 15 (K): H 7.612 7.612 7.457 0.155 RESID 16 (A): N 122.940 122.940 121.617 1.323 RESID 16 (A): HA 2.906 2.906 4.204 -1.298 RESID 16 (A): C 177.999 177.999 179.277 -1.278 RESID 16 (A): CA 54.370 54.370 54.959 -0.589 RESID 16 (A): CB 19.270 19.270 18.114 1.156 RESID 16 (A): H 7.346 7.346 8.152 -0.806 RESID 17 (A): N 120.093 120.093 120.595 -0.502 RESID 17 (A): HA 2.965 2.965 2.734 0.231 RESID 17 (A): C 178.466 178.466 178.897 -0.431 RESID 17 (A): CA 54.870 54.870 54.694 0.176 RESID 17 (A): CB 17.270 17.270 18.022 -0.752 RESID 17 (A): H 7.959 7.959 8.030 -0.071 RESID 18 (K): N 115.894 115.894 119.499 -3.605 RESID 18 (K): HA 3.965 3.965 4.098 -0.133 RESID 18 (K): C 178.647 178.647 178.537 0.110 RESID 18 (K): CA 58.910 58.910 58.613 0.297 RESID 18 (K): CB 32.180 32.180 32.102 0.078 RESID 18 (K): H 7.565 7.565 7.801 -0.236 RESID 19 (F): N 120.854 120.854 120.157 0.697 RESID 19 (F): HA 4.239 4.239 4.296 -0.057 RESID 19 (F): C 176.925 176.925 177.458 -0.533 RESID 19 (F): CA 61.730 61.730 60.540 1.190 RESID 19 (F): CB 39.140 39.140 39.015 0.125 RESID 19 (F): H 7.496 7.496 7.877 -0.381 RESID 20 (L): N 118.913 118.913 119.397 -0.484 RESID 20 (L): HA 3.898 3.898 3.538 0.360 RESID 20 (L): C 179.657 179.657 178.396 1.261 RESID 20 (L): CA 58.330 58.330 57.964 0.366 RESID 20 (L): CB 40.460 40.460 41.234 -0.774 RESID 20 (L): H 8.012 8.012 7.751 0.261 RESID 21 (D): N 118.448 118.448 117.757 0.691 RESID 21 (D): HA 4.456 4.456 4.387 0.069 RESID 21 (D): C 180.358 180.358 178.725 1.633 RESID 21 (D): CA 57.680 57.680 57.199 0.481 RESID 21 (D): CB 40.520 40.520 41.004 -0.484 RESID 21 (D): H 8.814 8.814 8.074 0.740 RESID 22 (E): N 122.661 122.661 119.516 3.145 RESID 22 (E): HA 3.742 3.742 4.148 -0.406 RESID 22 (E): C 178.371 178.371 178.263 0.108 RESID 22 (E): CA 59.240 59.240 58.664 0.576 RESID 22 (E): CB 28.780 28.780 29.624 -0.844 RESID 22 (E): H 8.544 8.544 7.925 0.619 RESID 23 (Y): N 114.768 114.768 116.622 -1.854 RESID 23 (Y): HA 4.250 4.250 4.485 -0.235 RESID 23 (Y): C 175.724 175.724 176.102 -0.378 RESID 23 (Y): CA 59.070 59.070 57.835 1.235 RESID 23 (Y): CB 39.020 39.020 38.398 0.622 RESID 23 (Y): H 7.522 7.522 7.787 -0.265 RESID 24 (G): N 110.449 110.449 107.437 3.012 RESID 24 (G): C 174.534 174.534 174.697 -0.163 RESID 24 (G): CA 47.120 47.120 45.340 1.780 RESID 24 (G): H 7.792 7.792 7.508 0.284 RESID 25 (V): N 122.714 122.714 120.926 1.788 RESID 25 (V): HA 3.959 3.959 4.072 -0.113 RESID 25 (V): C 176.266 176.266 176.025 0.241 RESID 25 (V): CA 62.000 62.000 62.660 -0.660 RESID 25 (V): CB 32.480 32.480 32.179 0.301 RESID 25 (V): H 8.393 8.393 7.721 0.672 RESID 26 (S): N 123.498 123.498 122.397 1.101 RESID 26 (S): HA 4.351 4.351 4.412 -0.061 RESID 26 (S): C 173.513 173.513 173.480 0.033 RESID 26 (S): CA 59.040 59.040 58.423 0.617 RESID 26 (S): CB 63.530 63.530 63.763 -0.233 RESID 26 (S): H 8.559 8.559 8.419 0.140 RESID 27 (Y): N 119.756 119.756 119.395 0.361 RESID 27 (Y): HA 4.983 4.983 4.920 0.063 RESID 27 (Y): C 172.355 172.355 173.604 -1.249 RESID 27 (Y): CA 55.750 55.750 55.386 0.364 RESID 27 (Y): CB 40.730 40.730 40.706 0.024 RESID 27 (Y): H 7.838 7.838 8.048 -0.210 RESID 28 (E): N 123.126 123.126 120.002 3.124 RESID 28 (E): HA 4.728 4.728 4.763 -0.035 RESID 28 (E): CA 51.420 51.420 52.092 -0.672 RESID 28 (E): CB 31.790 31.790 32.332 -0.542 RESID 28 (E): H 9.006 9.006 9.021 -0.015 RESID 29 (P): HA 5.619 5.619 4.939 0.680 RESID 29 (P): C 177.276 177.276 176.075 1.201 RESID 29 (P): CA 61.820 61.820 62.792 -0.972 RESID 29 (P): CB 31.890 31.890 30.788 1.102 RESID 30 (I): N 127.043 127.043 119.319 7.724 RESID 30 (I): HA 4.104 4.104 4.125 -0.021 RESID 30 (I): C 174.948 174.948 174.488 0.460 RESID 30 (I): CA 60.360 60.360 58.578 1.782 RESID 30 (I): CB 42.210 42.210 39.677 2.533 RESID 30 (I): H 9.148 9.148 7.977 1.171 RESID 31 (D): N 128.946 128.946 124.265 4.681 RESID 31 (D): HA 4.892 4.892 5.397 -0.505 RESID 31 (D): C 176.373 176.373 177.624 -1.251 RESID 31 (D): CA 54.600 54.600 55.677 -1.077 RESID 31 (D): CB 42.920 42.920 41.420 1.500 RESID 31 (D): H 9.092 9.092 8.468 0.624 RESID 32 (I): N 127.576 127.576 127.974 -0.398 RESID 32 (I): HA 4.092 4.092 4.161 -0.069 RESID 32 (I): C 174.013 174.013 176.328 -2.315 RESID 32 (I): CA 62.520 62.520 63.812 -1.292 RESID 32 (I): CB 40.750 40.750 38.525 2.225 RESID 32 (I): H 9.362 9.362 8.362 1.000 RESID 33 (V): N 123.498 123.498 117.565 5.933 RESID 33 (V): HA 3.643 3.643 3.905 -0.262 RESID 33 (V): C 176.819 176.819 177.893 -1.074 RESID 33 (V): CA 65.050 65.050 64.209 0.841 RESID 33 (V): CB 31.970 31.970 30.850 1.120 RESID 33 (V): H 8.445 8.445 8.038 0.407 RESID 34 (Q): N 119.897 119.897 118.490 1.407 RESID 34 (Q): HA 3.953 3.953 4.130 -0.177 RESID 34 (Q): C 176.734 176.734 176.496 0.238 RESID 34 (Q): CA 57.540 57.540 58.062 -0.522 RESID 34 (Q): CB 29.860 29.860 29.320 0.540 RESID 34 (Q): H 8.650 8.650 8.309 0.341 RESID 35 (H): N 118.090 118.090 116.883 1.207 RESID 35 (H): HA 4.964 4.964 4.945 0.019 RESID 35 (H): C 173.758 173.758 174.189 -0.431 RESID 35 (H): CA 53.660 53.660 55.092 -1.432 RESID 35 (H): CB 29.190 29.190 29.974 -0.784 RESID 35 (H): H 8.178 8.178 7.987 0.191 RESID 36 (T): N 118.794 118.794 118.913 -0.119 RESID 36 (T): HA 4.142 4.142 4.388 -0.246 RESID 36 (T): CA 62.080 62.080 62.017 0.062 RESID 36 (T): CB 70.180 70.180 69.009 1.171 RESID 36 (T): H 7.468 7.468 7.520 -0.052 RESID 37 (P): HA 4.275 4.275 4.325 -0.050 RESID 37 (P): C 174.970 174.970 176.255 -1.285 RESID 37 (P): CA 62.970 62.970 62.747 0.223 RESID 37 (P): CB 29.430 29.430 31.506 -2.075 RESID 38 (T): N 111.512 111.512 112.988 -1.476 RESID 38 (T): HA 4.298 4.298 4.293 0.005 RESID 38 (T): C 175.756 175.756 176.573 -0.817 RESID 38 (T): CA 60.700 60.700 61.206 -0.506 RESID 38 (T): CB 71.560 71.560 69.759 1.801 RESID 38 (T): H 8.220 8.220 7.914 0.306 RESID 39 (I): N 119.950 119.950 120.690 -0.740 RESID 39 (I): HA 3.677 3.677 3.855 -0.178 RESID 39 (I): C 177.871 177.871 177.627 0.244 RESID 39 (I): CA 67.100 67.100 65.455 1.645 RESID 39 (I): CB 38.140 38.140 37.743 0.397 RESID 39 (I): H 8.763 8.763 8.581 0.182 RESID 40 (N): N 116.189 116.189 117.966 -1.777 RESID 40 (N): HA 4.349 4.349 4.476 -0.127 RESID 40 (N): C 178.445 178.445 177.643 0.802 RESID 40 (N): CA 56.330 56.330 56.314 0.016 RESID 40 (N): CB 37.940 37.940 37.482 0.458 RESID 40 (N): H 8.180 8.180 8.449 -0.269 RESID 41 (E): N 121.970 121.970 120.684 1.286 RESID 41 (E): HA 3.915 3.915 4.105 -0.190 RESID 41 (E): C 180.093 180.093 179.019 1.074 RESID 41 (E): CA 59.590 59.590 59.107 0.483 RESID 41 (E): CB 29.750 29.750 29.242 0.508 RESID 41 (E): H 7.782 7.782 8.008 -0.226 RESID 42 (F): N 118.929 118.929 119.320 -0.391 RESID 42 (F): HA 4.170 4.170 4.144 0.026 RESID 42 (F): C 178.488 178.488 177.497 0.991 RESID 42 (F): CA 63.020 63.020 61.854 1.166 RESID 42 (F): CB 39.230 39.230 38.775 0.455 RESID 42 (F): H 8.776 8.776 8.474 0.302 RESID 43 (K): N 118.820 118.820 118.400 0.420 RESID 43 (K): HA 3.795 3.795 4.037 -0.242 RESID 43 (K): C 179.816 179.816 179.387 0.429 RESID 43 (K): CA 61.150 61.150 59.483 1.667 RESID 43 (K): CB 32.240 32.240 31.965 0.275 RESID 43 (K): H 8.775 8.775 8.204 0.571 RESID 44 (T): N 118.754 118.754 117.750 1.004 RESID 44 (T): HA 3.894 3.894 4.072 -0.178 RESID 44 (T): C 175.214 175.214 176.486 -1.272 RESID 44 (T): CA 66.900 66.900 66.661 0.239 RESID 44 (T): CB 68.920 68.920 68.801 0.119 RESID 44 (T): H 7.959 7.959 8.027 -0.068 RESID 45 (I): N 122.671 122.671 118.808 3.863 RESID 45 (I): HA 3.807 3.807 3.859 -0.052 RESID 45 (I): C 180.273 180.273 178.024 2.249 RESID 45 (I): CA 66.050 66.050 64.877 1.173 RESID 45 (I): CB 38.750 38.750 37.317 1.433 RESID 45 (I): H 8.100 8.100 7.749 0.351 RESID 46 (I): N 123.392 123.392 121.072 2.320 RESID 46 (I): HA 3.525 3.525 3.934 -0.409 RESID 46 (I): C 178.509 178.509 177.426 1.083 RESID 46 (I): CA 65.810 65.810 64.642 1.168 RESID 46 (I): CB 38.110 38.110 38.005 0.105 RESID 46 (I): H 8.778 8.778 8.116 0.662 RESID 47 (A): N 123.336 123.336 121.277 2.059 RESID 47 (A): HA 4.048 4.048 4.108 -0.060 RESID 47 (A): C 180.114 180.114 179.181 0.933 RESID 47 (A): CA 54.900 54.900 54.779 0.121 RESID 47 (A): CB 18.330 18.330 18.353 -0.023 RESID 47 (A): H 8.232 8.232 7.851 0.381 RESID 48 (N): N 114.090 114.090 115.436 -1.346 RESID 48 (N): HA 4.490 4.490 4.599 -0.109 RESID 48 (N): C 177.776 177.776 177.117 0.659 RESID 48 (N): CA 55.070 55.070 56.047 -0.977 RESID 48 (N): CB 38.670 38.670 39.407 -0.737 RESID 48 (N): H 8.464 8.464 8.125 0.339 RESID 49 (T): N 106.742 106.742 108.683 -1.941 RESID 49 (T): HA 4.471 4.471 4.838 -0.367 RESID 49 (T): C 176.968 176.968 175.627 1.341 RESID 49 (T): CA 62.550 62.550 62.217 0.333 RESID 49 (T): CB 72.150 72.150 70.644 1.506 RESID 49 (T): H 8.035 8.035 7.993 0.042 RESID 50 (G): N 112.246 112.246 112.242 0.004 RESID 50 (G): C 174.055 174.055 174.548 -0.493 RESID 50 (G): CA 45.940 45.940 45.828 0.112 RESID 50 (G): H 8.323 8.323 7.794 0.529 RESID 51 (V): N 121.212 121.212 118.979 2.233 RESID 51 (V): HA 3.875 3.875 4.160 -0.285 RESID 51 (V): C 173.120 173.120 175.924 -2.804 RESID 51 (V): CA 61.380 61.380 61.304 0.076 RESID 51 (V): CB 31.890 31.890 33.911 -2.021 RESID 51 (V): H 7.429 7.429 7.413 0.016 RESID 52 (E): N 126.158 126.158 125.338 0.820 RESID 52 (E): HA 4.109 4.109 4.281 -0.172 RESID 52 (E): C 178.190 178.190 176.742 1.448 RESID 52 (E): CA 56.240 56.240 56.767 -0.527 RESID 52 (E): CB 30.190 30.190 30.003 0.188 RESID 52 (E): H 7.881 7.881 8.460 -0.579 RESID 53 (I): N 125.807 125.807 126.360 -0.553 RESID 53 (I): HA 3.424 3.424 3.844 -0.420 RESID 53 (I): C 177.425 177.425 177.028 0.397 RESID 53 (I): CA 65.780 65.780 63.405 2.375 RESID 53 (I): CB 37.960 37.960 38.218 -0.258 RESID 53 (I): H 8.430 8.430 8.775 -0.345 RESID 54 (N): N 116.588 116.588 117.768 -1.180 RESID 54 (N): HA 4.456 4.456 4.851 -0.395 RESID 54 (N): C 178.807 178.807 177.202 1.605 RESID 54 (N): CA 55.770 55.770 55.991 -0.221 RESID 54 (N): CB 37.140 37.140 38.180 -1.040 RESID 54 (N): H 8.585 8.585 8.355 0.230 RESID 55 (K): N 117.013 117.013 117.478 -0.465 RESID 55 (K): HA 4.102 4.102 4.163 -0.061 RESID 55 (K): C 176.819 176.819 177.014 -0.195 RESID 55 (K): CA 57.560 57.560 58.122 -0.562 RESID 55 (K): CB 32.180 32.180 31.661 0.519 RESID 55 (K): H 7.661 7.661 8.336 -0.675 RESID 56 (L): N 114.768 114.768 118.802 -4.034 RESID 56 (L): HA 3.927 3.927 4.252 -0.325 RESID 56 (L): C 176.702 176.702 176.678 0.024 RESID 56 (L): CA 55.920 55.920 55.688 0.232 RESID 56 (L): CB 42.020 42.020 41.821 0.199 RESID 56 (L): H 7.690 7.690 7.326 0.364 RESID 57 (F): N 114.558 114.558 117.535 -2.977 RESID 57 (F): HA 4.448 4.448 4.726 -0.278 RESID 57 (F): C 176.319 176.319 178.184 -1.865 RESID 57 (F): CA 58.470 58.470 59.179 -0.709 RESID 57 (F): CB 40.700 40.700 39.477 1.223 RESID 57 (F): H 7.032 7.032 7.623 -0.591 RESID 58 (N): N 118.674 118.674 120.394 -1.720 RESID 58 (N): HA 4.486 4.486 4.333 0.153 RESID 58 (N): CA 51.540 51.540 56.652 -5.112 RESID 58 (N): CB 36.910 36.910 38.780 -1.870 RESID 58 (N): H 8.659 8.659 8.859 -0.200 RESID 60 (H): HA 4.562 4.562 4.672 -0.110 RESID 60 (H): C 176.309 176.309 173.741 2.568 RESID 60 (H): CA 55.920 55.920 55.850 0.070 RESID 60 (H): CB 30.890 30.890 31.356 -0.466 RESID 61 (G): N 106.925 106.925 110.943 -4.018 RESID 61 (G): CA 45.180 45.180 45.992 -0.812 RESID 61 (G): H 7.284 7.284 8.290 -1.006 RESID 63 (K): HA 4.048 4.048 4.168 -0.120 RESID 63 (K): C 177.435 177.435 178.752 -1.317 RESID 63 (K): CA 58.300 58.300 58.923 -0.623 RESID 63 (K): CB 31.160 31.160 32.720 -1.560 RESID 64 (Y): N 119.737 119.737 120.085 -0.348 RESID 64 (Y): HA 3.656 3.656 4.076 -0.420 RESID 64 (Y): C 178.339 178.339 176.438 1.901 RESID 64 (Y): CA 61.610 61.610 62.095 -0.485 RESID 64 (Y): CB 38.900 38.900 38.803 0.097 RESID 64 (Y): H 7.644 7.644 8.230 -0.586 RESID 65 (R): N 118.236 118.236 116.673 1.563 RESID 65 (R): HA 4.210 4.210 4.292 -0.082 RESID 65 (R): C 179.816 179.816 177.529 2.287 RESID 65 (R): CA 59.090 59.090 57.924 1.166 RESID 65 (R): CB 30.160 30.160 29.884 0.277 RESID 65 (R): H 7.358 7.358 7.721 -0.363 RESID 66 (E): N 123.063 123.063 121.167 1.896 RESID 66 (E): HA 3.917 3.917 4.160 -0.243 RESID 66 (E): C 178.626 178.626 177.825 0.801 RESID 66 (E): CA 59.450 59.450 58.844 0.606 RESID 66 (E): CB 29.690 29.690 29.786 -0.096 RESID 66 (E): H 8.789 8.789 7.748 1.041 RESID 67 (L): N 115.817 115.817 116.635 -0.818 RESID 67 (L): HA 4.130 4.130 4.346 -0.216 RESID 67 (L): C 176.171 176.171 175.959 0.212 RESID 67 (L): CA 54.750 54.750 54.649 0.101 RESID 67 (L): CB 42.020 42.020 42.339 -0.319 RESID 67 (L): H 7.907 7.907 7.921 -0.014 RESID 68 (D): N 118.063 118.063 114.540 3.523 RESID 68 (D): HA 4.414 4.414 4.211 0.203 RESID 68 (D): C 177.521 177.521 176.883 0.638 RESID 68 (D): CA 54.400 54.400 54.574 -0.173 RESID 68 (D): CB 39.640 39.640 38.128 1.512 RESID 68 (D): H 7.878 7.878 7.795 0.083 RESID 69 (L): N 115.724 115.724 117.710 -1.986 RESID 69 (L): HA 3.439 3.439 3.606 -0.167 RESID 69 (L): C 177.584 177.584 178.237 -0.653 RESID 69 (L): CA 57.480 57.480 57.383 0.097 RESID 69 (L): CB 38.700 38.700 40.510 -1.810 RESID 69 (L): H 7.285 7.285 7.698 -0.413 RESID 70 (K): N 119.751 119.751 118.882 0.869 RESID 70 (K): HA 3.961 3.961 3.813 0.148 RESID 70 (K): C 177.903 177.903 178.702 -0.799 RESID 70 (K): CA 59.480 59.480 58.739 0.741 RESID 70 (K): CB 31.980 31.980 31.666 0.314 RESID 70 (K): H 8.601 8.601 7.833 0.768 RESID 71 (N): N 113.386 113.386 115.543 -2.157 RESID 71 (N): HA 4.726 4.726 4.451 0.275 RESID 71 (N): C 176.808 176.808 176.683 0.125 RESID 71 (N): CA 54.370 54.370 55.543 -1.173 RESID 71 (N): CB 39.960 39.960 38.294 1.666 RESID 71 (N): H 6.965 6.965 7.997 -1.032 RESID 72 (K): N 118.475 118.475 117.860 0.615 RESID 72 (K): HA 4.149 4.149 4.225 -0.076 RESID 72 (K): C 178.849 178.849 178.023 0.826 RESID 72 (K): CA 57.920 57.920 58.387 -0.467 RESID 72 (K): CB 34.030 34.030 32.865 1.165 RESID 72 (K): H 8.113 8.113 7.431 0.682 RESID 73 (L): N 120.458 120.458 120.468 -0.010 RESID 73 (L): HA 3.599 3.599 3.971 -0.372 RESID 73 (L): C 178.126 178.126 178.232 -0.106 RESID 73 (L): CA 58.830 58.830 57.261 1.569 RESID 73 (L): CB 40.900 40.900 41.660 -0.760 RESID 73 (L): H 8.549 8.549 8.308 0.241 RESID 74 (Q): N 112.719 112.719 115.308 -2.589 RESID 74 (Q): HA 4.178 4.178 4.104 0.074 RESID 74 (Q): C 176.883 176.883 177.393 -0.510 RESID 74 (Q): CA 57.250 57.250 58.247 -0.997 RESID 74 (Q): CB 28.430 28.430 28.187 0.243 RESID 74 (Q): H 7.918 7.918 7.801 0.117 RESID 75 (T): N 108.336 108.336 113.611 -5.275 RESID 75 (T): HA 4.410 4.410 4.416 -0.006 RESID 75 (T): C 174.619 174.619 175.090 -0.471 RESID 75 (T): CA 61.760 61.760 62.524 -0.764 RESID 75 (T): CB 69.950 69.950 70.232 -0.282 RESID 75 (T): H 7.620 7.620 7.503 0.117 RESID 76 (L): N 122.754 122.754 120.650 2.104 RESID 76 (L): HA 4.488 4.488 4.549 -0.061 RESID 76 (L): C 177.234 177.234 175.811 1.423 RESID 76 (L): CA 54.190 54.190 53.316 0.874 RESID 76 (L): CB 44.040 44.040 42.224 1.816 RESID 76 (L): H 7.191 7.191 7.796 -0.605 RESID 77 (S): N 119.431 119.431 114.610 4.821 RESID 77 (S): HA 4.465 4.465 4.361 0.104 RESID 77 (S): C 175.320 175.320 175.549 -0.229 RESID 77 (S): CA 57.360 57.360 59.150 -1.790 RESID 77 (S): CB 65.080 65.080 63.905 1.175 RESID 77 (S): H 9.367 9.367 8.465 0.902 RESID 78 (D): N 122.766 122.766 122.464 0.302 RESID 78 (D): HA 4.195 4.195 4.388 -0.193 RESID 78 (D): C 178.211 178.211 177.727 0.484 RESID 78 (D): CA 58.470 58.470 57.693 0.777 RESID 78 (D): CB 39.460 39.460 40.464 -1.004 RESID 78 (D): H 9.055 9.055 8.889 0.166 RESID 79 (D): N 117.917 117.917 118.558 -0.641 RESID 79 (D): HA 4.275 4.275 4.418 -0.143 RESID 79 (D): C 179.179 179.179 178.328 0.851 RESID 79 (D): CA 58.000 58.000 57.831 0.169 RESID 79 (D): CB 40.310 40.310 40.378 -0.068 RESID 79 (D): H 8.245 8.245 8.844 -0.599 RESID 80 (E): N 120.229 120.229 119.388 0.841 RESID 80 (E): HA 3.917 3.917 4.367 -0.450 RESID 80 (E): C 180.369 180.369 178.876 1.493 RESID 80 (E): CA 59.300 59.300 58.798 0.502 RESID 80 (E): CB 30.920 30.920 29.672 1.248 RESID 80 (E): H 7.732 7.732 7.578 0.154 RESID 81 (K): N 120.163 120.163 120.717 -0.554 RESID 81 (K): HA 3.846 3.846 4.290 -0.444 RESID 81 (K): C 177.956 177.956 179.115 -1.159 RESID 81 (K): CA 60.940 60.940 59.689 1.251 RESID 81 (K): CB 33.620 33.620 32.541 1.079 RESID 81 (K): H 8.340 8.340 7.736 0.604 RESID 82 (L): N 117.478 117.478 119.225 -1.747 RESID 82 (L): HA 3.673 3.673 3.653 0.020 RESID 82 (L): C 178.870 178.870 178.859 0.011 RESID 82 (L): CA 57.770 57.770 58.026 -0.257 RESID 82 (L): CB 41.750 41.750 41.537 0.213 RESID 82 (L): H 8.161 8.161 7.930 0.231 RESID 83 (E): N 119.824 119.824 119.469 0.355 RESID 83 (E): HA 3.740 3.740 3.957 -0.217 RESID 83 (E): C 179.009 179.009 179.369 -0.360 RESID 83 (E): CA 59.480 59.480 59.419 0.061 RESID 83 (E): CB 29.340 29.340 29.457 -0.117 RESID 83 (E): H 7.999 7.999 7.767 0.232 RESID 84 (L): N 119.684 119.684 119.813 -0.129 RESID 84 (L): HA 3.942 3.942 3.965 -0.023 RESID 84 (L): C 179.264 179.264 179.178 0.086 RESID 84 (L): CA 58.090 58.090 57.828 0.262 RESID 84 (L): CB 42.310 42.310 41.918 0.392 RESID 84 (L): H 7.470 7.470 7.703 -0.233 RESID 85 (L): N 119.086 119.086 118.575 0.511 RESID 85 (L): HA 3.384 3.384 3.694 -0.310 RESID 85 (L): C 176.064 176.064 179.184 -3.120 RESID 85 (L): CA 57.860 57.860 57.311 0.549 RESID 85 (L): CB 42.360 42.360 41.109 1.251 RESID 85 (L): H 7.726 7.726 7.706 0.020 RESID 86 (S): N 105.708 105.708 112.742 -7.034 RESID 86 (S): HA 4.283 4.283 4.689 -0.406 RESID 86 (S): C 176.351 176.351 175.934 0.417 RESID 86 (S): CA 60.380 60.380 60.383 -0.003 RESID 86 (S): CB 64.400 64.400 63.340 1.060 RESID 86 (S): H 7.617 7.617 8.000 -0.383 RESID 87 (S): N 115.392 115.392 115.836 -0.444 RESID 87 (S): HA 4.345 4.345 4.459 -0.114 RESID 87 (S): C 174.534 174.534 174.360 0.174 RESID 87 (S): CA 59.820 59.820 60.231 -0.411 RESID 87 (S): CB 64.340 64.340 64.008 0.332 RESID 87 (S): H 7.644 7.644 7.824 -0.180 RESID 88 (D): N 120.295 120.295 119.950 0.345 RESID 88 (D): HA 4.604 4.604 4.764 -0.160 RESID 88 (D): C 175.618 175.618 176.219 -0.601 RESID 88 (D): CA 54.010 54.010 53.961 0.049 RESID 88 (D): CB 41.020 41.020 43.104 -2.084 RESID 88 (D): H 7.104 7.104 7.551 -0.447 RESID 89 (G): N 111.841 111.841 112.244 -0.403 RESID 89 (G): C 176.171 176.171 174.807 1.364 RESID 89 (G): CA 47.680 47.680 46.601 1.079 RESID 89 (G): H 9.325 9.325 8.717 0.608 RESID 90 (M): N 117.877 117.877 117.364 0.513 RESID 90 (M): HA 4.075 4.075 4.375 -0.300 RESID 90 (M): C 178.456 178.456 178.366 0.090 RESID 90 (M): CA 56.400 56.400 56.224 0.176 RESID 90 (M): CB 30.540 30.540 31.722 -1.182 RESID 90 (M): H 8.593 8.593 7.791 0.802 RESID 91 (L): N 118.027 118.027 119.820 -1.793 RESID 91 (L): HA 4.279 4.279 4.205 0.074 RESID 91 (L): C 176.298 176.298 176.652 -0.354 RESID 91 (L): CA 55.460 55.460 56.787 -1.327 RESID 91 (L): CB 43.130 43.130 42.040 1.090 RESID 91 (L): H 8.224 8.224 7.541 0.683 RESID 92 (V): N 120.960 120.960 116.654 4.306 RESID 92 (V): HA 4.001 4.001 4.162 -0.161 RESID 92 (V): C 175.990 175.990 176.275 -0.285 RESID 92 (V): CA 61.150 61.150 62.039 -0.889 RESID 92 (V): CB 32.270 32.270 32.560 -0.291 RESID 92 (V): H 7.093 7.093 7.101 -0.008 RESID 93 (K): N 130.687 130.687 125.560 5.127 RESID 93 (K): HA 3.706 3.706 4.190 -0.484 RESID 93 (K): C 171.855 171.855 176.945 -5.090 RESID 93 (K): CA 57.920 57.920 56.437 1.483 RESID 93 (K): CB 32.800 32.800 31.473 1.327 RESID 93 (K): H 8.442 8.442 8.213 0.229 RESID 94 (R): N 115.791 115.791 123.926 -8.135 RESID 94 (R): H 7.676 7.676 8.354 -0.678 RESID 95 (P): C 175.108 175.108 175.222 -0.114 RESID 96 (L): N 128.494 128.494 125.673 2.821 RESID 96 (L): HA 4.981 4.981 5.544 -0.563 RESID 96 (L): C 173.216 173.216 174.263 -1.047 RESID 96 (L): CA 54.870 54.870 53.377 1.493 RESID 96 (L): CB 43.660 43.660 46.916 -3.256 RESID 96 (L): H 8.246 8.246 8.328 -0.082 RESID 97 (A): N 131.035 131.035 126.789 4.246 RESID 97 (A): HA 5.870 5.870 5.436 0.434 RESID 97 (A): C 174.938 174.938 174.938 0.000 RESID 97 (A): CA 49.850 49.850 51.207 -1.357 RESID 97 (A): CB 20.070 20.070 22.853 -2.783 RESID 97 (A): H 8.839 8.839 9.038 -0.199 RESID 98 (V): N 119.830 119.830 123.867 -4.037 RESID 98 (V): HA 5.556 5.556 5.452 0.104 RESID 98 (V): C 173.896 173.896 173.491 0.405 RESID 98 (V): CA 59.270 59.270 60.050 -0.780 RESID 98 (V): CB 35.970 35.970 36.500 -0.530 RESID 98 (V): H 8.824 8.824 8.662 0.162 RESID 99 (M): N 127.537 127.537 124.609 2.928 RESID 99 (M): HA 4.430 4.430 5.026 -0.596 RESID 99 (M): CA 56.710 56.710 53.998 2.712 RESID 99 (M): CB 31.050 31.050 36.325 -5.275 RESID 99 (M): H 8.873 8.873 9.086 -0.213 RESID 100 (G): C 173.024 173.024 173.879 -0.855 RESID 100 (G): CA 47.970 47.970 46.099 1.871 RESID 101 (D): N 124.308 124.308 117.345 6.963 RESID 101 (D): HA 4.199 4.199 4.948 -0.749 RESID 101 (D): C 175.172 175.172 176.207 -1.035 RESID 101 (D): CA 53.310 53.310 54.384 -1.074 RESID 101 (D): CB 40.170 40.170 42.630 -2.460 RESID 101 (D): H 8.257 8.257 8.266 -0.009 RESID 102 (K): N 121.002 121.002 119.867 1.135 RESID 102 (K): HA 4.406 4.406 4.521 -0.115 RESID 102 (K): C 174.257 174.257 174.603 -0.346 RESID 102 (K): CA 55.370 55.370 55.313 0.057 RESID 102 (K): CB 36.230 36.230 33.729 2.501 RESID 102 (K): H 8.108 8.108 8.068 0.040 RESID 103 (I): N 118.488 118.488 120.597 -2.109 RESID 103 (I): HA 5.859 5.859 5.073 0.786 RESID 103 (I): C 173.652 173.652 174.266 -0.614 RESID 103 (I): CA 58.620 58.620 59.896 -1.276 RESID 103 (I): CB 42.250 42.250 42.011 0.239 RESID 103 (I): H 8.038 8.038 8.182 -0.144 RESID 104 (T): N 115.441 115.441 119.011 -3.570 RESID 104 (T): HA 4.524 4.524 4.772 -0.248 RESID 104 (T): C 173.503 173.503 172.762 0.741 RESID 104 (T): CA 60.660 60.660 60.753 -0.093 RESID 104 (T): CB 72.460 72.460 71.780 0.680 RESID 104 (T): H 9.360 9.360 9.309 0.051 RESID 105 (L): N 123.352 123.352 127.044 -3.692 RESID 105 (L): HA 5.023 5.023 4.935 0.088 RESID 105 (L): C 178.860 178.860 177.251 1.609 RESID 105 (L): CA 53.040 53.040 54.169 -1.129 RESID 105 (L): CB 44.290 44.290 44.205 0.085 RESID 105 (L): H 8.857 8.857 8.737 0.120 RESID 106 (G): N 108.363 108.363 111.499 -3.136 RESID 106 (G): C 172.100 172.100 173.917 -1.817 RESID 106 (G): CA 44.870 44.870 44.688 0.182 RESID 106 (G): H 8.241 8.241 8.321 -0.080 RESID 107 (F): HA 4.688 4.688 4.674 0.014 RESID 107 (F): CA 58.000 58.000 58.105 -0.105 RESID 107 (F): CB 41.620 41.620 38.706 2.914 RESID 108 (K): N 129.677 129.677 128.178 1.499 RESID 108 (K): HA 3.902 3.902 4.189 -0.287 RESID 108 (K): CA 54.650 54.650 54.717 -0.067 RESID 108 (K): CB 34.130 34.130 33.471 0.659 RESID 108 (K): H 7.351 7.351 7.228 0.123 RESID 109 (E): HA 2.960 2.960 3.657 -0.697 RESID 109 (E): C 177.255 177.255 177.622 -0.367 RESID 109 (E): CA 60.840 60.840 59.699 1.141 RESID 109 (E): CB 29.300 29.300 29.375 -0.075 RESID 110 (D): N 115.831 115.831 118.842 -3.011 RESID 110 (D): HA 4.157 4.157 4.348 -0.191 RESID 110 (D): C 178.456 178.456 178.471 -0.015 RESID 110 (D): CA 56.910 56.910 57.434 -0.525 RESID 110 (D): CB 39.210 39.210 40.396 -1.186 RESID 110 (D): H 8.654 8.654 8.184 0.470 RESID 111 (Q): N 119.458 119.458 117.250 2.208 RESID 111 (Q): HA 4.081 4.081 3.976 0.105 RESID 111 (Q): C 179.189 179.189 178.601 0.588 RESID 111 (Q): CA 58.140 58.140 58.517 -0.377 RESID 111 (Q): CB 28.850 28.850 28.066 0.784 RESID 111 (Q): H 6.993 6.993 8.371 -1.378 RESID 112 (Y): N 124.973 124.973 119.620 5.353 RESID 112 (Y): HA 3.927 3.927 4.389 -0.462 RESID 112 (Y): C 178.254 178.254 177.791 0.463 RESID 112 (Y): CA 62.690 62.690 60.137 2.553 RESID 112 (Y): CB 36.660 36.660 37.895 -1.235 RESID 112 (Y): H 8.289 8.289 7.889 0.400 RESID 113 (K): N 118.329 118.329 118.776 -0.447 RESID 113 (K): HA 3.913 3.913 3.970 -0.057 RESID 113 (K): C 178.296 178.296 179.126 -0.830 RESID 113 (K): CA 60.080 60.080 58.646 1.434 RESID 113 (K): CB 32.810 32.810 31.688 1.122 RESID 113 (K): H 8.310 8.310 8.204 0.106 RESID 114 (E): N 115.605 115.605 120.203 -4.598 RESID 114 (E): HA 3.896 3.896 4.300 -0.404 RESID 114 (E): C 177.308 177.308 178.208 -0.900 RESID 114 (E): CA 58.310 58.310 58.724 -0.414 RESID 114 (E): CB 30.140 30.140 29.592 0.548 RESID 114 (E): H 7.603 7.603 7.988 -0.385 RESID 115 (T): N 112.256 112.256 113.547 -1.291 RESID 115 (T): HA 3.666 3.666 4.027 -0.361 RESID 115 (T): C 174.672 174.672 175.660 -0.988 RESID 115 (T): CA 65.710 65.710 64.831 0.879 RESID 115 (T): CB 68.700 68.700 69.188 -0.488 RESID 115 (T): H 7.591 7.591 7.852 -0.261 RESID 116 (W): N 116.495 116.495 119.920 -3.425 RESID 116 (W): HA 5.303 5.303 4.544 0.759 RESID 116 (W): C 176.553 176.553 177.704 -1.151 RESID 116 (W): CA 55.620 55.620 59.047 -3.427 RESID 116 (W): CB 31.430 31.430 29.714 1.716 RESID 116 (W): H 7.661 7.661 7.375 0.286 RESID 117 (L): N 116.588 116.588 116.771 -0.183 RESID 117 (L): HA 4.602 4.602 4.146 0.456 RESID 117 (L): C 175.788 175.788 177.858 -2.070 RESID 117 (L): CA 53.860 53.860 55.862 -2.002 RESID 117 (L): CB 40.880 40.880 41.927 -1.047 RESID 117 (L): H 6.922 6.922 7.843 -0.921 N HA C CA CB H RESID 3 (K): 0.306 0.205 -2.516 1.863 2.243 -0.016 RESID 4 (F): 1.135 0.180 -1.299 0.734 3.884 0.353 RESID 5 (Y): -1.657 -0.106 0.881 0.283 -0.664 0.833 RESID 6 (Q): -2.125 -0.337 -1.707 -0.685 -1.427 0.315 RESID 7 (Y): -5.705 0.233 ----- -1.261 3.298 -1.494 RESID 12 (T): ----- 0.012 0.522 1.357 -0.658 ----- RESID 13 (C): -4.721 -0.001 -1.480 0.176 5.644 -0.193 RESID 14 (K): 1.140 -0.078 0.293 0.582 0.411 0.058 RESID 15 (K): -0.285 -0.507 -0.815 0.323 0.556 0.155 RESID 16 (A): 1.323 -1.298 -1.278 -0.589 1.156 -0.806 RESID 17 (A): -0.502 0.231 -0.431 0.176 -0.752 -0.071 RESID 18 (K): -3.605 -0.133 0.110 0.297 0.078 -0.236 RESID 19 (F): 0.697 -0.057 -0.533 1.190 0.125 -0.381 RESID 20 (L): -0.484 0.360 1.261 0.366 -0.774 0.261 RESID 21 (D): 0.691 0.069 1.633 0.481 -0.484 0.740 RESID 22 (E): 3.145 -0.406 0.108 0.576 -0.844 0.619 RESID 23 (Y): -1.854 -0.235 -0.378 1.235 0.622 -0.265 RESID 24 (G): 3.012 ----- -0.163 1.780 ----- 0.284 RESID 25 (V): 1.788 -0.113 0.241 -0.660 0.301 0.672 RESID 26 (S): 1.101 -0.061 0.033 0.617 -0.233 0.140 RESID 27 (Y): 0.361 0.063 -1.249 0.364 0.024 -0.210 RESID 28 (E): 3.124 -0.035 ----- -0.672 -0.542 -0.015 RESID 29 (P): ----- 0.680 1.201 -0.972 1.102 ----- RESID 30 (I): 7.724 -0.021 0.460 1.782 2.533 1.171 RESID 31 (D): 4.681 -0.505 -1.251 -1.077 1.500 0.624 RESID 32 (I): -0.398 -0.069 -2.315 -1.292 2.225 1.000 RESID 33 (V): 5.933 -0.262 -1.074 0.841 1.120 0.407 RESID 34 (Q): 1.407 -0.177 0.238 -0.522 0.540 0.341 RESID 35 (H): 1.207 0.019 -0.431 -1.432 -0.784 0.191 RESID 36 (T): -0.119 -0.246 ----- 0.062 1.171 -0.052 RESID 37 (P): ----- -0.050 -1.285 0.223 -2.075 ----- RESID 38 (T): -1.476 0.005 -0.817 -0.506 1.801 0.306 RESID 39 (I): -0.740 -0.178 0.244 1.645 0.397 0.182 RESID 40 (N): -1.777 -0.127 0.802 0.016 0.458 -0.269 RESID 41 (E): 1.286 -0.190 1.074 0.483 0.508 -0.226 RESID 42 (F): -0.391 0.026 0.991 1.166 0.455 0.302 RESID 43 (K): 0.420 -0.242 0.429 1.667 0.275 0.571 RESID 44 (T): 1.004 -0.178 -1.272 0.239 0.119 -0.068 RESID 45 (I): 3.863 -0.052 2.249 1.173 1.433 0.351 RESID 46 (I): 2.320 -0.409 1.083 1.168 0.105 0.662 RESID 47 (A): 2.059 -0.060 0.933 0.121 -0.023 0.381 RESID 48 (N): -1.346 -0.109 0.659 -0.977 -0.737 0.339 RESID 49 (T): -1.941 -0.367 1.341 0.333 1.506 0.042 RESID 50 (G): 0.004 ----- -0.493 0.112 ----- 0.529 RESID 51 (V): 2.233 -0.285 -2.804 0.076 -2.021 0.016 RESID 52 (E): 0.820 -0.172 1.448 -0.527 0.188 -0.579 RESID 53 (I): -0.553 -0.420 0.397 2.375 -0.258 -0.345 RESID 54 (N): -1.180 -0.395 1.605 -0.221 -1.040 0.230 RESID 55 (K): -0.465 -0.061 -0.195 -0.562 0.519 -0.675 RESID 56 (L): -4.034 -0.325 0.024 0.232 0.199 0.364 RESID 57 (F): -2.977 -0.278 -1.865 -0.709 1.223 -0.591 RESID 58 (N): -1.720 0.153 ----- -5.112 -1.870 -0.200 RESID 60 (H): ----- -0.110 2.568 0.070 -0.466 ----- RESID 61 (G): -4.018 ----- ----- -0.812 ----- -1.006 RESID 63 (K): ----- -0.120 -1.317 -0.623 -1.560 ----- RESID 64 (Y): -0.348 -0.420 1.901 -0.485 0.097 -0.586 RESID 65 (R): 1.563 -0.082 2.287 1.166 0.277 -0.363 RESID 66 (E): 1.896 -0.243 0.801 0.606 -0.096 1.041 RESID 67 (L): -0.818 -0.216 0.212 0.101 -0.319 -0.014 RESID 68 (D): 3.523 0.203 0.638 -0.173 1.512 0.083 RESID 69 (L): -1.986 -0.167 -0.653 0.097 -1.810 -0.413 RESID 70 (K): 0.869 0.148 -0.799 0.741 0.314 0.768 RESID 71 (N): -2.157 0.275 0.125 -1.173 1.666 -1.032 RESID 72 (K): 0.615 -0.076 0.826 -0.467 1.165 0.682 RESID 73 (L): -0.010 -0.372 -0.106 1.569 -0.760 0.241 RESID 74 (Q): -2.589 0.074 -0.510 -0.997 0.243 0.117 RESID 75 (T): -5.275 -0.006 -0.471 -0.764 -0.282 0.117 RESID 76 (L): 2.104 -0.061 1.423 0.874 1.816 -0.605 RESID 77 (S): 4.821 0.104 -0.229 -1.790 1.175 0.902 RESID 78 (D): 0.302 -0.193 0.484 0.777 -1.004 0.166 RESID 79 (D): -0.641 -0.143 0.851 0.169 -0.068 -0.599 RESID 80 (E): 0.841 -0.450 1.493 0.502 1.248 0.154 RESID 81 (K): -0.554 -0.444 -1.159 1.251 1.079 0.604 RESID 82 (L): -1.747 0.020 0.011 -0.257 0.213 0.231 RESID 83 (E): 0.355 -0.217 -0.360 0.061 -0.117 0.232 RESID 84 (L): -0.129 -0.023 0.086 0.262 0.392 -0.233 RESID 85 (L): 0.511 -0.310 -3.120 0.549 1.251 0.020 RESID 86 (S): -7.034 -0.406 0.417 -0.003 1.060 -0.383 RESID 87 (S): -0.444 -0.114 0.174 -0.411 0.332 -0.180 RESID 88 (D): 0.345 -0.160 -0.601 0.049 -2.084 -0.447 RESID 89 (G): -0.403 ----- 1.364 1.079 ----- 0.608 RESID 90 (M): 0.513 -0.300 0.090 0.176 -1.182 0.802 RESID 91 (L): -1.793 0.074 -0.354 -1.327 1.090 0.683 RESID 92 (V): 4.306 -0.161 -0.285 -0.889 -0.291 -0.008 RESID 93 (K): 5.127 -0.484 -5.090 1.483 1.327 0.229 RESID 94 (R): -8.135 ----- ----- ----- ----- -0.678 RESID 95 (P): ----- ----- -0.114 ----- ----- ----- RESID 96 (L): 2.821 -0.563 -1.047 1.493 -3.256 -0.082 RESID 97 (A): 4.246 0.434 0.000 -1.357 -2.783 -0.199 RESID 98 (V): -4.037 0.104 0.405 -0.780 -0.530 0.162 RESID 99 (M): 2.928 -0.596 ----- 2.712 -5.275 -0.213 RESID 100 (G): ----- ----- -0.855 1.871 ----- ----- RESID 101 (D): 6.963 -0.749 -1.035 -1.074 -2.460 -0.009 RESID 102 (K): 1.135 -0.115 -0.346 0.057 2.501 0.040 RESID 103 (I): -2.109 0.786 -0.614 -1.276 0.239 -0.144 RESID 104 (T): -3.570 -0.248 0.741 -0.093 0.680 0.051 RESID 105 (L): -3.692 0.088 1.609 -1.129 0.085 0.120 RESID 106 (G): -3.136 ----- -1.817 0.182 ----- -0.080 RESID 107 (F): ----- 0.014 ----- -0.105 2.914 ----- RESID 108 (K): 1.499 -0.287 ----- -0.067 0.659 0.123 RESID 109 (E): ----- -0.697 -0.367 1.141 -0.075 ----- RESID 110 (D): -3.011 -0.191 -0.015 -0.525 -1.186 0.470 RESID 111 (Q): 2.208 0.105 0.588 -0.377 0.784 -1.378 RESID 112 (Y): 5.353 -0.462 0.463 2.553 -1.235 0.400 RESID 113 (K): -0.447 -0.057 -0.830 1.434 1.122 0.106 RESID 114 (E): -4.598 -0.404 -0.900 -0.414 0.548 -0.385 RESID 115 (T): -1.291 -0.361 -0.988 0.879 -0.488 -0.261 RESID 116 (W): -3.425 0.759 -1.151 -3.427 1.716 0.286 RESID 117 (L): -0.183 0.456 -2.070 -2.002 -1.047 -0.921 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 101 Average Difference: -0.022 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 114 Average Difference: 0.111 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 101 Average Difference: 0.130 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 108 Average Difference: -0.095 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.519 ppm Count: 102 Average Difference: -0.245 +/- 1.506 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 101 Average Difference: -0.040 +/- 0.508 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.079 2.269 RESID 2 (I): HA 3.576 3.576 4.030 -0.454 RESID 2 (I): C 175.884 175.884 175.938 -0.054 RESID 2 (I): CA 62.790 62.790 61.582 1.208 RESID 2 (I): CB 40.400 40.400 37.853 2.547 RESID 2 (I): H 7.539 7.539 8.370 -0.831 RESID 3 (K): N 128.600 128.600 127.463 1.137 RESID 3 (K): HA 4.335 4.335 4.257 0.078 RESID 3 (K): C 173.322 173.322 175.821 -2.499 RESID 3 (K): CA 56.630 56.630 54.279 2.351 RESID 3 (K): CB 32.800 32.800 30.685 2.115 RESID 3 (K): H 8.524 8.524 8.709 -0.185 RESID 4 (F): N 128.560 128.560 127.968 0.592 RESID 4 (F): HA 4.835 4.835 4.743 0.092 RESID 4 (F): C 172.546 172.546 173.850 -1.304 RESID 4 (F): CA 56.570 56.570 55.849 0.721 RESID 4 (F): CB 42.600 42.600 38.883 3.717 RESID 4 (F): H 8.412 8.412 8.151 0.261 RESID 5 (Y): N 125.785 125.785 127.542 -1.757 RESID 5 (Y): HA 5.126 5.126 5.132 -0.006 RESID 5 (Y): C 175.852 175.852 175.064 0.788 RESID 5 (Y): CA 57.980 57.980 57.992 -0.012 RESID 5 (Y): CB 38.550 38.550 39.249 -0.699 RESID 5 (Y): H 9.313 9.313 8.558 0.755 RESID 6 (Q): N 117.436 117.436 119.625 -2.189 RESID 6 (Q): HA 4.622 4.622 4.964 -0.342 RESID 6 (Q): C 171.951 171.951 173.627 -1.676 RESID 6 (Q): CA 53.430 53.430 54.529 -1.099 RESID 6 (Q): CB 30.490 30.490 32.283 -1.794 RESID 6 (Q): H 9.110 9.110 8.909 0.201 RESID 7 (Y): N 116.309 116.309 120.945 -4.636 RESID 7 (Y): HA 4.953 4.953 4.671 0.282 RESID 7 (Y): CA 56.130 56.130 58.811 -2.681 RESID 7 (Y): CB 42.860 42.860 40.273 2.587 RESID 7 (Y): H 7.075 7.075 8.576 -1.501 RESID 12 (T): HA 3.868 3.868 3.693 0.175 RESID 12 (T): C 176.203 176.203 176.358 -0.155 RESID 12 (T): CA 65.930 65.930 66.910 -0.980 RESID 12 (T): CB 68.630 68.630 68.623 0.007 RESID 13 (C): N 116.721 116.721 118.200 -1.479 RESID 13 (C): HA 4.231 4.231 4.363 -0.132 RESID 13 (C): C 174.938 174.938 176.581 -1.643 RESID 13 (C): CA 63.790 63.790 62.132 1.658 RESID 13 (C): CB 33.590 33.590 27.341 6.249 RESID 13 (C): H 8.441 8.441 8.558 -0.117 RESID 14 (K): N 119.429 119.429 121.051 -1.622 RESID 14 (K): HA 4.037 4.037 4.093 -0.056 RESID 14 (K): C 179.370 179.370 179.227 0.143 RESID 14 (K): CA 59.150 59.150 58.889 0.262 RESID 14 (K): CB 32.270 32.270 31.802 0.468 RESID 14 (K): H 7.805 7.805 8.391 -0.586 RESID 15 (K): N 119.379 119.379 119.370 0.009 RESID 15 (K): HA 3.677 3.677 4.129 -0.452 RESID 15 (K): C 177.999 177.999 179.016 -1.017 RESID 15 (K): CA 59.270 59.270 59.060 0.210 RESID 15 (K): CB 32.630 32.630 32.287 0.343 RESID 15 (K): H 7.612 7.612 7.962 -0.350 RESID 16 (A): N 122.940 122.940 121.889 1.051 RESID 16 (A): HA 2.906 2.906 4.370 -1.464 RESID 16 (A): C 177.999 177.999 179.225 -1.226 RESID 16 (A): CA 54.370 54.370 55.072 -0.702 RESID 16 (A): CB 19.270 19.270 18.310 0.960 RESID 16 (A): H 7.346 7.346 7.741 -0.395 RESID 17 (A): N 120.093 120.093 120.161 -0.068 RESID 17 (A): HA 2.965 2.965 2.983 -0.018 RESID 17 (A): C 178.466 178.466 179.196 -0.730 RESID 17 (A): CA 54.870 54.870 54.411 0.459 RESID 17 (A): CB 17.270 17.270 18.117 -0.847 RESID 17 (A): H 7.959 7.959 8.010 -0.051 RESID 18 (K): N 115.894 115.894 119.857 -3.963 RESID 18 (K): HA 3.965 3.965 4.066 -0.101 RESID 18 (K): C 178.647 178.647 178.484 0.163 RESID 18 (K): CA 58.910 58.910 58.728 0.182 RESID 18 (K): CB 32.180 32.180 32.133 0.048 RESID 18 (K): H 7.565 7.565 7.831 -0.266 RESID 19 (F): N 120.854 120.854 120.052 0.802 RESID 19 (F): HA 4.239 4.239 4.373 -0.134 RESID 19 (F): C 176.925 176.925 177.266 -0.341 RESID 19 (F): CA 61.730 61.730 61.106 0.624 RESID 19 (F): CB 39.140 39.140 39.306 -0.166 RESID 19 (F): H 7.496 7.496 7.834 -0.338 RESID 20 (L): N 118.913 118.913 119.367 -0.454 RESID 20 (L): HA 3.898 3.898 3.551 0.347 RESID 20 (L): C 179.657 179.657 178.452 1.205 RESID 20 (L): CA 58.330 58.330 57.928 0.402 RESID 20 (L): CB 40.460 40.460 40.939 -0.479 RESID 20 (L): H 8.012 8.012 7.807 0.205 RESID 21 (D): N 118.448 118.448 118.425 0.023 RESID 21 (D): HA 4.456 4.456 4.411 0.045 RESID 21 (D): C 180.358 180.358 178.490 1.868 RESID 21 (D): CA 57.680 57.680 57.148 0.532 RESID 21 (D): CB 40.520 40.520 40.996 -0.476 RESID 21 (D): H 8.814 8.814 8.130 0.684 RESID 22 (E): N 122.661 122.661 119.240 3.421 RESID 22 (E): HA 3.742 3.742 4.063 -0.321 RESID 22 (E): C 178.371 178.371 178.282 0.089 RESID 22 (E): CA 59.240 59.240 58.683 0.557 RESID 22 (E): CB 28.780 28.780 29.558 -0.778 RESID 22 (E): H 8.544 8.544 7.667 0.877 RESID 23 (Y): N 114.768 114.768 115.897 -1.129 RESID 23 (Y): HA 4.250 4.250 4.437 -0.187 RESID 23 (Y): C 175.724 175.724 175.370 0.354 RESID 23 (Y): CA 59.070 59.070 58.377 0.693 RESID 23 (Y): CB 39.020 39.020 38.428 0.592 RESID 23 (Y): H 7.522 7.522 7.643 -0.121 RESID 24 (G): N 110.449 110.449 108.588 1.861 RESID 24 (G): C 174.534 174.534 174.623 -0.089 RESID 24 (G): CA 47.120 47.120 45.494 1.626 RESID 24 (G): H 7.792 7.792 7.416 0.376 RESID 25 (V): N 122.714 122.714 119.711 3.003 RESID 25 (V): HA 3.959 3.959 4.238 -0.279 RESID 25 (V): C 176.266 176.266 175.885 0.381 RESID 25 (V): CA 62.000 62.000 60.728 1.272 RESID 25 (V): CB 32.480 32.480 32.770 -0.290 RESID 25 (V): H 8.393 8.393 8.196 0.197 RESID 26 (S): N 123.498 123.498 123.927 -0.429 RESID 26 (S): HA 4.351 4.351 4.471 -0.120 RESID 26 (S): C 173.513 173.513 173.229 0.284 RESID 26 (S): CA 59.040 59.040 58.442 0.598 RESID 26 (S): CB 63.530 63.530 62.815 0.715 RESID 26 (S): H 8.559 8.559 8.666 -0.107 RESID 27 (Y): N 119.756 119.756 121.694 -1.938 RESID 27 (Y): HA 4.983 4.983 5.245 -0.262 RESID 27 (Y): C 172.355 172.355 174.330 -1.975 RESID 27 (Y): CA 55.750 55.750 55.039 0.711 RESID 27 (Y): CB 40.730 40.730 41.473 -0.743 RESID 27 (Y): H 7.838 7.838 7.972 -0.134 RESID 28 (E): N 123.126 123.126 120.235 2.891 RESID 28 (E): HA 4.728 4.728 4.708 0.020 RESID 28 (E): CA 51.420 51.420 52.153 -0.733 RESID 28 (E): CB 31.790 31.790 31.708 0.082 RESID 28 (E): H 9.006 9.006 8.701 0.305 RESID 29 (P): HA 5.619 5.619 4.956 0.663 RESID 29 (P): C 177.276 177.276 176.122 1.154 RESID 29 (P): CA 61.820 61.820 62.948 -1.128 RESID 29 (P): CB 31.890 31.890 31.047 0.844 RESID 30 (I): N 127.043 127.043 118.789 8.254 RESID 30 (I): HA 4.104 4.104 4.366 -0.262 RESID 30 (I): C 174.948 174.948 174.155 0.793 RESID 30 (I): CA 60.360 60.360 58.433 1.927 RESID 30 (I): CB 42.210 42.210 40.560 1.650 RESID 30 (I): H 9.148 9.148 8.223 0.925 RESID 31 (D): N 128.946 128.946 123.229 5.717 RESID 31 (D): HA 4.892 4.892 5.451 -0.559 RESID 31 (D): C 176.373 176.373 177.616 -1.243 RESID 31 (D): CA 54.600 54.600 55.760 -1.160 RESID 31 (D): CB 42.920 42.920 41.998 0.921 RESID 31 (D): H 9.092 9.092 8.650 0.442 RESID 32 (I): N 127.576 127.576 126.715 0.861 RESID 32 (I): HA 4.092 4.092 4.131 -0.039 RESID 32 (I): C 174.013 174.013 176.488 -2.475 RESID 32 (I): CA 62.520 62.520 63.525 -1.005 RESID 32 (I): CB 40.750 40.750 38.743 2.007 RESID 32 (I): H 9.362 9.362 8.499 0.863 RESID 33 (V): N 123.498 123.498 117.404 6.094 RESID 33 (V): HA 3.643 3.643 3.924 -0.281 RESID 33 (V): C 176.819 176.819 177.359 -0.540 RESID 33 (V): CA 65.050 65.050 63.533 1.517 RESID 33 (V): CB 31.970 31.970 31.223 0.747 RESID 33 (V): H 8.445 8.445 7.892 0.553 RESID 34 (Q): N 119.897 119.897 118.558 1.339 RESID 34 (Q): HA 3.953 3.953 4.044 -0.091 RESID 34 (Q): C 176.734 176.734 176.298 0.436 RESID 34 (Q): CA 57.540 57.540 57.965 -0.424 RESID 34 (Q): CB 29.860 29.860 28.991 0.869 RESID 34 (Q): H 8.650 8.650 8.277 0.373 RESID 35 (H): N 118.090 118.090 118.772 -0.682 RESID 35 (H): HA 4.964 4.964 4.883 0.081 RESID 35 (H): C 173.758 173.758 173.860 -0.102 RESID 35 (H): CA 53.660 53.660 54.153 -0.493 RESID 35 (H): CB 29.190 29.190 29.683 -0.493 RESID 35 (H): H 8.178 8.178 7.785 0.393 RESID 36 (T): N 118.794 118.794 118.707 0.087 RESID 36 (T): HA 4.142 4.142 4.733 -0.591 RESID 36 (T): CA 62.080 62.080 60.927 1.153 RESID 36 (T): CB 70.180 70.180 69.389 0.791 RESID 36 (T): H 7.468 7.468 7.918 -0.450 RESID 37 (P): HA 4.275 4.275 4.411 -0.136 RESID 37 (P): C 174.970 174.970 176.633 -1.663 RESID 37 (P): CA 62.970 62.970 62.535 0.436 RESID 37 (P): CB 29.430 29.430 31.664 -2.234 RESID 38 (T): N 111.512 111.512 113.277 -1.765 RESID 38 (T): HA 4.298 4.298 4.497 -0.199 RESID 38 (T): C 175.756 175.756 176.690 -0.934 RESID 38 (T): CA 60.700 60.700 60.291 0.409 RESID 38 (T): CB 71.560 71.560 70.274 1.286 RESID 38 (T): H 8.220 8.220 8.221 -0.001 RESID 39 (I): N 119.950 119.950 120.454 -0.504 RESID 39 (I): HA 3.677 3.677 3.858 -0.181 RESID 39 (I): C 177.871 177.871 177.923 -0.052 RESID 39 (I): CA 67.100 67.100 65.205 1.895 RESID 39 (I): CB 38.140 38.140 37.588 0.552 RESID 39 (I): H 8.763 8.763 8.652 0.111 RESID 40 (N): N 116.189 116.189 117.898 -1.709 RESID 40 (N): HA 4.349 4.349 4.445 -0.096 RESID 40 (N): C 178.445 178.445 177.763 0.682 RESID 40 (N): CA 56.330 56.330 56.567 -0.237 RESID 40 (N): CB 37.940 37.940 37.635 0.305 RESID 40 (N): H 8.180 8.180 8.488 -0.308 RESID 41 (E): N 121.970 121.970 120.751 1.219 RESID 41 (E): HA 3.915 3.915 3.993 -0.078 RESID 41 (E): C 180.093 180.093 179.171 0.922 RESID 41 (E): CA 59.590 59.590 59.224 0.366 RESID 41 (E): CB 29.750 29.750 29.497 0.253 RESID 41 (E): H 7.782 7.782 7.580 0.202 RESID 42 (F): N 118.929 118.929 119.085 -0.156 RESID 42 (F): HA 4.170 4.170 4.123 0.047 RESID 42 (F): C 178.488 178.488 177.372 1.116 RESID 42 (F): CA 63.020 63.020 61.912 1.108 RESID 42 (F): CB 39.230 39.230 38.937 0.293 RESID 42 (F): H 8.776 8.776 8.419 0.357 RESID 43 (K): N 118.820 118.820 117.972 0.848 RESID 43 (K): HA 3.795 3.795 3.959 -0.164 RESID 43 (K): C 179.816 179.816 178.938 0.878 RESID 43 (K): CA 61.150 61.150 59.735 1.415 RESID 43 (K): CB 32.240 32.240 31.899 0.341 RESID 43 (K): H 8.775 8.775 8.055 0.720 RESID 44 (T): N 118.754 118.754 117.556 1.198 RESID 44 (T): HA 3.894 3.894 4.120 -0.226 RESID 44 (T): C 175.214 175.214 176.487 -1.273 RESID 44 (T): CA 66.900 66.900 66.652 0.248 RESID 44 (T): CB 68.920 68.920 68.886 0.034 RESID 44 (T): H 7.959 7.959 8.146 -0.187 RESID 45 (I): N 122.671 122.671 119.451 3.220 RESID 45 (I): HA 3.807 3.807 3.899 -0.092 RESID 45 (I): C 180.273 180.273 178.016 2.257 RESID 45 (I): CA 66.050 66.050 64.825 1.225 RESID 45 (I): CB 38.750 38.750 37.386 1.364 RESID 45 (I): H 8.100 8.100 7.757 0.343 RESID 46 (I): N 123.392 123.392 121.493 1.899 RESID 46 (I): HA 3.525 3.525 3.885 -0.360 RESID 46 (I): C 178.509 178.509 178.480 0.029 RESID 46 (I): CA 65.810 65.810 64.984 0.826 RESID 46 (I): CB 38.110 38.110 37.895 0.215 RESID 46 (I): H 8.778 8.778 8.092 0.686 RESID 47 (A): N 123.336 123.336 121.709 1.627 RESID 47 (A): HA 4.048 4.048 4.113 -0.065 RESID 47 (A): C 180.114 180.114 178.917 1.197 RESID 47 (A): CA 54.900 54.900 54.799 0.101 RESID 47 (A): CB 18.330 18.330 18.260 0.070 RESID 47 (A): H 8.232 8.232 7.876 0.356 RESID 48 (N): N 114.090 114.090 115.432 -1.342 RESID 48 (N): HA 4.490 4.490 4.717 -0.227 RESID 48 (N): C 177.776 177.776 177.203 0.573 RESID 48 (N): CA 55.070 55.070 55.453 -0.383 RESID 48 (N): CB 38.670 38.670 39.480 -0.810 RESID 48 (N): H 8.464 8.464 8.131 0.333 RESID 49 (T): N 106.742 106.742 109.242 -2.500 RESID 49 (T): HA 4.471 4.471 4.471 -0.000 RESID 49 (T): C 176.968 176.968 175.987 0.981 RESID 49 (T): CA 62.550 62.550 63.078 -0.528 RESID 49 (T): CB 72.150 72.150 70.916 1.234 RESID 49 (T): H 8.035 8.035 7.933 0.102 RESID 50 (G): N 112.246 112.246 110.984 1.262 RESID 50 (G): C 174.055 174.055 174.393 -0.338 RESID 50 (G): CA 45.940 45.940 44.926 1.014 RESID 50 (G): H 8.323 8.323 7.913 0.410 RESID 51 (V): N 121.212 121.212 119.654 1.558 RESID 51 (V): HA 3.875 3.875 4.170 -0.295 RESID 51 (V): C 173.120 173.120 175.731 -2.611 RESID 51 (V): CA 61.380 61.380 61.403 -0.023 RESID 51 (V): CB 31.890 31.890 33.376 -1.486 RESID 51 (V): H 7.429 7.429 7.506 -0.077 RESID 52 (E): N 126.158 126.158 126.208 -0.050 RESID 52 (E): HA 4.109 4.109 4.311 -0.202 RESID 52 (E): C 178.190 178.190 176.819 1.371 RESID 52 (E): CA 56.240 56.240 56.789 -0.549 RESID 52 (E): CB 30.190 30.190 30.002 0.188 RESID 52 (E): H 7.881 7.881 8.505 -0.624 RESID 53 (I): N 125.807 125.807 124.916 0.891 RESID 53 (I): HA 3.424 3.424 3.950 -0.526 RESID 53 (I): C 177.425 177.425 176.437 0.988 RESID 53 (I): CA 65.780 65.780 63.194 2.586 RESID 53 (I): CB 37.960 37.960 38.105 -0.145 RESID 53 (I): H 8.430 8.430 8.699 -0.269 RESID 54 (N): N 116.588 116.588 118.497 -1.909 RESID 54 (N): HA 4.456 4.456 4.782 -0.326 RESID 54 (N): C 178.807 178.807 176.960 1.847 RESID 54 (N): CA 55.770 55.770 55.550 0.220 RESID 54 (N): CB 37.140 37.140 36.989 0.151 RESID 54 (N): H 8.585 8.585 8.609 -0.024 RESID 55 (K): N 117.013 117.013 118.227 -1.214 RESID 55 (K): HA 4.102 4.102 4.171 -0.069 RESID 55 (K): C 176.819 176.819 177.183 -0.364 RESID 55 (K): CA 57.560 57.560 58.317 -0.757 RESID 55 (K): CB 32.180 32.180 31.673 0.507 RESID 55 (K): H 7.661 7.661 8.212 -0.551 RESID 56 (L): N 114.768 114.768 118.319 -3.551 RESID 56 (L): HA 3.927 3.927 4.259 -0.332 RESID 56 (L): C 176.702 176.702 176.597 0.105 RESID 56 (L): CA 55.920 55.920 55.341 0.579 RESID 56 (L): CB 42.020 42.020 41.890 0.130 RESID 56 (L): H 7.690 7.690 7.219 0.471 RESID 57 (F): N 114.558 114.558 117.564 -3.006 RESID 57 (F): HA 4.448 4.448 4.646 -0.198 RESID 57 (F): C 176.319 176.319 176.076 0.243 RESID 57 (F): CA 58.470 58.470 58.319 0.151 RESID 57 (F): CB 40.700 40.700 39.323 1.377 RESID 57 (F): H 7.032 7.032 7.573 -0.541 RESID 58 (N): N 118.674 118.674 123.384 -4.710 RESID 58 (N): HA 4.486 4.486 4.407 0.079 RESID 58 (N): CA 51.540 51.540 54.150 -2.610 RESID 58 (N): CB 36.910 36.910 39.131 -2.221 RESID 58 (N): H 8.659 8.659 8.301 0.358 RESID 60 (H): HA 4.562 4.562 4.275 0.287 RESID 60 (H): C 176.309 176.309 176.314 -0.005 RESID 60 (H): CA 55.920 55.920 56.841 -0.921 RESID 60 (H): CB 30.890 30.890 29.804 1.086 RESID 61 (G): N 106.925 106.925 107.034 -0.109 RESID 61 (G): CA 45.180 45.180 44.868 0.312 RESID 61 (G): H 7.284 7.284 8.710 -1.426 RESID 63 (K): HA 4.048 4.048 4.180 -0.132 RESID 63 (K): C 177.435 177.435 178.568 -1.133 RESID 63 (K): CA 58.300 58.300 58.671 -0.371 RESID 63 (K): CB 31.160 31.160 32.784 -1.624 RESID 64 (Y): N 119.737 119.737 120.231 -0.494 RESID 64 (Y): HA 3.656 3.656 4.011 -0.355 RESID 64 (Y): C 178.339 178.339 176.608 1.731 RESID 64 (Y): CA 61.610 61.610 62.207 -0.597 RESID 64 (Y): CB 38.900 38.900 38.599 0.301 RESID 64 (Y): H 7.644 7.644 8.020 -0.376 RESID 65 (R): N 118.236 118.236 116.006 2.230 RESID 65 (R): HA 4.210 4.210 4.182 0.028 RESID 65 (R): C 179.816 179.816 177.725 2.091 RESID 65 (R): CA 59.090 59.090 57.675 1.415 RESID 65 (R): CB 30.160 30.160 29.885 0.275 RESID 65 (R): H 7.358 7.358 7.926 -0.568 RESID 66 (E): N 123.063 123.063 120.963 2.100 RESID 66 (E): HA 3.917 3.917 4.131 -0.214 RESID 66 (E): C 178.626 178.626 178.066 0.560 RESID 66 (E): CA 59.450 59.450 58.780 0.670 RESID 66 (E): CB 29.690 29.690 29.646 0.044 RESID 66 (E): H 8.789 8.789 7.915 0.874 RESID 67 (L): N 115.817 115.817 117.113 -1.296 RESID 67 (L): HA 4.130 4.130 4.220 -0.090 RESID 67 (L): C 176.171 176.171 176.820 -0.649 RESID 67 (L): CA 54.750 54.750 55.474 -0.724 RESID 67 (L): CB 42.020 42.020 42.678 -0.658 RESID 67 (L): H 7.907 7.907 7.865 0.042 RESID 68 (D): N 118.063 118.063 117.824 0.239 RESID 68 (D): HA 4.414 4.414 4.212 0.202 RESID 68 (D): C 177.521 177.521 176.974 0.547 RESID 68 (D): CA 54.400 54.400 54.531 -0.131 RESID 68 (D): CB 39.640 39.640 39.379 0.261 RESID 68 (D): H 7.878 7.878 7.648 0.230 RESID 69 (L): N 115.724 115.724 118.776 -3.052 RESID 69 (L): HA 3.439 3.439 3.780 -0.341 RESID 69 (L): C 177.584 177.584 177.890 -0.306 RESID 69 (L): CA 57.480 57.480 57.176 0.304 RESID 69 (L): CB 38.700 38.700 41.222 -2.522 RESID 69 (L): H 7.285 7.285 7.630 -0.345 RESID 70 (K): N 119.751 119.751 118.834 0.917 RESID 70 (K): HA 3.961 3.961 3.756 0.205 RESID 70 (K): C 177.903 177.903 178.184 -0.281 RESID 70 (K): CA 59.480 59.480 58.871 0.609 RESID 70 (K): CB 31.980 31.980 31.539 0.441 RESID 70 (K): H 8.601 8.601 7.795 0.806 RESID 71 (N): N 113.386 113.386 116.053 -2.667 RESID 71 (N): HA 4.726 4.726 4.603 0.123 RESID 71 (N): C 176.808 176.808 176.888 -0.080 RESID 71 (N): CA 54.370 54.370 55.612 -1.242 RESID 71 (N): CB 39.960 39.960 38.487 1.473 RESID 71 (N): H 6.965 6.965 7.729 -0.764 RESID 72 (K): N 118.475 118.475 119.417 -0.942 RESID 72 (K): HA 4.149 4.149 4.167 -0.018 RESID 72 (K): C 178.849 178.849 178.282 0.567 RESID 72 (K): CA 57.920 57.920 58.464 -0.544 RESID 72 (K): CB 34.030 34.030 32.622 1.408 RESID 72 (K): H 8.113 8.113 7.529 0.584 RESID 73 (L): N 120.458 120.458 120.273 0.185 RESID 73 (L): HA 3.599 3.599 3.982 -0.383 RESID 73 (L): C 178.126 178.126 178.456 -0.330 RESID 73 (L): CA 58.830 58.830 57.255 1.575 RESID 73 (L): CB 40.900 40.900 41.664 -0.764 RESID 73 (L): H 8.549 8.549 8.236 0.313 RESID 74 (Q): N 112.719 112.719 115.039 -2.320 RESID 74 (Q): HA 4.178 4.178 4.157 0.021 RESID 74 (Q): C 176.883 176.883 177.086 -0.203 RESID 74 (Q): CA 57.250 57.250 58.022 -0.772 RESID 74 (Q): CB 28.430 28.430 28.609 -0.179 RESID 74 (Q): H 7.918 7.918 7.959 -0.041 RESID 75 (T): N 108.336 108.336 113.680 -5.344 RESID 75 (T): HA 4.410 4.410 4.442 -0.032 RESID 75 (T): C 174.619 174.619 174.612 0.007 RESID 75 (T): CA 61.760 61.760 61.780 -0.020 RESID 75 (T): CB 69.950 69.950 69.907 0.043 RESID 75 (T): H 7.620 7.620 7.569 0.051 RESID 76 (L): N 122.754 122.754 119.963 2.791 RESID 76 (L): HA 4.488 4.488 4.622 -0.134 RESID 76 (L): C 177.234 177.234 176.215 1.019 RESID 76 (L): CA 54.190 54.190 53.848 0.342 RESID 76 (L): CB 44.040 44.040 42.535 1.505 RESID 76 (L): H 7.191 7.191 7.706 -0.515 RESID 77 (S): N 119.431 119.431 115.605 3.826 RESID 77 (S): HA 4.465 4.465 4.529 -0.064 RESID 77 (S): C 175.320 175.320 175.437 -0.117 RESID 77 (S): CA 57.360 57.360 58.245 -0.885 RESID 77 (S): CB 65.080 65.080 64.445 0.635 RESID 77 (S): H 9.367 9.367 8.375 0.992 RESID 78 (D): N 122.766 122.766 124.108 -1.342 RESID 78 (D): HA 4.195 4.195 4.348 -0.153 RESID 78 (D): C 178.211 178.211 177.701 0.510 RESID 78 (D): CA 58.470 58.470 58.022 0.448 RESID 78 (D): CB 39.460 39.460 40.883 -1.423 RESID 78 (D): H 9.055 9.055 8.935 0.120 RESID 79 (D): N 117.917 117.917 119.799 -1.882 RESID 79 (D): HA 4.275 4.275 4.372 -0.097 RESID 79 (D): C 179.179 179.179 178.013 1.166 RESID 79 (D): CA 58.000 58.000 57.327 0.673 RESID 79 (D): CB 40.310 40.310 40.827 -0.516 RESID 79 (D): H 8.245 8.245 8.767 -0.522 RESID 80 (E): N 120.229 120.229 119.106 1.123 RESID 80 (E): HA 3.917 3.917 4.248 -0.331 RESID 80 (E): C 180.369 180.369 179.103 1.266 RESID 80 (E): CA 59.300 59.300 58.779 0.521 RESID 80 (E): CB 30.920 30.920 29.590 1.331 RESID 80 (E): H 7.732 7.732 7.804 -0.072 RESID 81 (K): N 120.163 120.163 120.149 0.014 RESID 81 (K): HA 3.846 3.846 4.305 -0.459 RESID 81 (K): C 177.956 177.956 179.101 -1.145 RESID 81 (K): CA 60.940 60.940 59.724 1.216 RESID 81 (K): CB 33.620 33.620 32.524 1.096 RESID 81 (K): H 8.340 8.340 7.620 0.720 RESID 82 (L): N 117.478 117.478 119.345 -1.867 RESID 82 (L): HA 3.673 3.673 3.666 0.007 RESID 82 (L): C 178.870 178.870 178.739 0.131 RESID 82 (L): CA 57.770 57.770 58.014 -0.244 RESID 82 (L): CB 41.750 41.750 41.696 0.054 RESID 82 (L): H 8.161 8.161 7.600 0.561 RESID 83 (E): N 119.824 119.824 118.637 1.187 RESID 83 (E): HA 3.740 3.740 3.919 -0.179 RESID 83 (E): C 179.009 179.009 179.205 -0.196 RESID 83 (E): CA 59.480 59.480 59.449 0.031 RESID 83 (E): CB 29.340 29.340 29.551 -0.211 RESID 83 (E): H 7.999 7.999 7.835 0.164 RESID 84 (L): N 119.684 119.684 119.932 -0.248 RESID 84 (L): HA 3.942 3.942 3.938 0.004 RESID 84 (L): C 179.264 179.264 178.988 0.276 RESID 84 (L): CA 58.090 58.090 58.005 0.085 RESID 84 (L): CB 42.310 42.310 41.853 0.457 RESID 84 (L): H 7.470 7.470 7.738 -0.268 RESID 85 (L): N 119.086 119.086 118.509 0.577 RESID 85 (L): HA 3.384 3.384 3.664 -0.280 RESID 85 (L): C 176.064 176.064 179.175 -3.111 RESID 85 (L): CA 57.860 57.860 57.246 0.614 RESID 85 (L): CB 42.360 42.360 40.919 1.441 RESID 85 (L): H 7.726 7.726 7.744 -0.018 RESID 86 (S): N 105.708 105.708 112.794 -7.086 RESID 86 (S): HA 4.283 4.283 4.800 -0.517 RESID 86 (S): C 176.351 176.351 176.011 0.340 RESID 86 (S): CA 60.380 60.380 60.326 0.054 RESID 86 (S): CB 64.400 64.400 63.346 1.054 RESID 86 (S): H 7.617 7.617 7.913 -0.296 RESID 87 (S): N 115.392 115.392 117.177 -1.785 RESID 87 (S): HA 4.345 4.345 4.384 -0.039 RESID 87 (S): C 174.534 174.534 174.748 -0.214 RESID 87 (S): CA 59.820 59.820 60.843 -1.023 RESID 87 (S): CB 64.340 64.340 63.877 0.463 RESID 87 (S): H 7.644 7.644 7.840 -0.196 RESID 88 (D): N 120.295 120.295 119.046 1.249 RESID 88 (D): HA 4.604 4.604 4.784 -0.180 RESID 88 (D): C 175.618 175.618 176.527 -0.909 RESID 88 (D): CA 54.010 54.010 54.119 -0.109 RESID 88 (D): CB 41.020 41.020 43.420 -2.400 RESID 88 (D): H 7.104 7.104 7.667 -0.563 RESID 89 (G): N 111.841 111.841 111.183 0.658 RESID 89 (G): C 176.171 176.171 174.700 1.471 RESID 89 (G): CA 47.680 47.680 46.590 1.090 RESID 89 (G): H 9.325 9.325 8.388 0.937 RESID 90 (M): N 117.877 117.877 117.190 0.687 RESID 90 (M): HA 4.075 4.075 4.280 -0.205 RESID 90 (M): C 178.456 178.456 178.295 0.161 RESID 90 (M): CA 56.400 56.400 56.979 -0.579 RESID 90 (M): CB 30.540 30.540 31.659 -1.119 RESID 90 (M): H 8.593 8.593 7.924 0.669 RESID 91 (L): N 118.027 118.027 118.118 -0.091 RESID 91 (L): HA 4.279 4.279 4.274 0.005 RESID 91 (L): C 176.298 176.298 176.595 -0.297 RESID 91 (L): CA 55.460 55.460 55.775 -0.315 RESID 91 (L): CB 43.130 43.130 41.831 1.299 RESID 91 (L): H 8.224 8.224 7.380 0.844 RESID 92 (V): N 120.960 120.960 117.960 3.000 RESID 92 (V): HA 4.001 4.001 4.532 -0.531 RESID 92 (V): C 175.990 175.990 176.420 -0.430 RESID 92 (V): CA 61.150 61.150 59.315 1.835 RESID 92 (V): CB 32.270 32.270 33.158 -0.888 RESID 92 (V): H 7.093 7.093 7.055 0.038 RESID 93 (K): N 130.687 130.687 124.223 6.464 RESID 93 (K): HA 3.706 3.706 4.124 -0.418 RESID 93 (K): C 171.855 171.855 176.601 -4.746 RESID 93 (K): CA 57.920 57.920 56.291 1.629 RESID 93 (K): CB 32.800 32.800 31.704 1.096 RESID 93 (K): H 8.442 8.442 8.167 0.275 RESID 94 (R): N 115.791 115.791 123.192 -7.401 RESID 94 (R): H 7.676 7.676 8.445 -0.769 RESID 95 (P): C 175.108 175.108 175.444 -0.336 RESID 96 (L): N 128.494 128.494 126.139 2.355 RESID 96 (L): HA 4.981 4.981 5.343 -0.362 RESID 96 (L): C 173.216 173.216 174.213 -0.997 RESID 96 (L): CA 54.870 54.870 53.795 1.075 RESID 96 (L): CB 43.660 43.660 46.880 -3.220 RESID 96 (L): H 8.246 8.246 8.471 -0.225 RESID 97 (A): N 131.035 131.035 126.094 4.941 RESID 97 (A): HA 5.870 5.870 5.445 0.425 RESID 97 (A): C 174.938 174.938 174.846 0.092 RESID 97 (A): CA 49.850 49.850 51.381 -1.531 RESID 97 (A): CB 20.070 20.070 22.566 -2.496 RESID 97 (A): H 8.839 8.839 9.000 -0.161 RESID 98 (V): N 119.830 119.830 124.379 -4.549 RESID 98 (V): HA 5.556 5.556 5.366 0.190 RESID 98 (V): C 173.896 173.896 173.429 0.467 RESID 98 (V): CA 59.270 59.270 60.517 -1.247 RESID 98 (V): CB 35.970 35.970 36.540 -0.570 RESID 98 (V): H 8.824 8.824 8.624 0.200 RESID 99 (M): N 127.537 127.537 124.838 2.699 RESID 99 (M): HA 4.430 4.430 5.095 -0.664 RESID 99 (M): CA 56.710 56.710 53.999 2.711 RESID 99 (M): CB 31.050 31.050 35.689 -4.639 RESID 99 (M): H 8.873 8.873 9.006 -0.133 RESID 100 (G): C 173.024 173.024 174.339 -1.315 RESID 100 (G): CA 47.970 47.970 46.650 1.320 RESID 101 (D): N 124.308 124.308 117.300 7.008 RESID 101 (D): HA 4.199 4.199 4.719 -0.520 RESID 101 (D): C 175.172 175.172 175.708 -0.536 RESID 101 (D): CA 53.310 53.310 53.165 0.145 RESID 101 (D): CB 40.170 40.170 41.279 -1.109 RESID 101 (D): H 8.257 8.257 8.551 -0.294 RESID 102 (K): N 121.002 121.002 119.875 1.127 RESID 102 (K): HA 4.406 4.406 4.673 -0.267 RESID 102 (K): C 174.257 174.257 174.298 -0.041 RESID 102 (K): CA 55.370 55.370 55.334 0.036 RESID 102 (K): CB 36.230 36.230 34.688 1.542 RESID 102 (K): H 8.108 8.108 7.868 0.240 RESID 103 (I): N 118.488 118.488 121.260 -2.772 RESID 103 (I): HA 5.859 5.859 5.134 0.725 RESID 103 (I): C 173.652 173.652 173.943 -0.291 RESID 103 (I): CA 58.620 58.620 59.910 -1.290 RESID 103 (I): CB 42.250 42.250 42.341 -0.091 RESID 103 (I): H 8.038 8.038 8.220 -0.182 RESID 104 (T): N 115.441 115.441 118.626 -3.185 RESID 104 (T): HA 4.524 4.524 4.674 -0.150 RESID 104 (T): C 173.503 173.503 172.671 0.832 RESID 104 (T): CA 60.660 60.660 60.738 -0.078 RESID 104 (T): CB 72.460 72.460 71.592 0.868 RESID 104 (T): H 9.360 9.360 9.284 0.076 RESID 105 (L): N 123.352 123.352 127.047 -3.695 RESID 105 (L): HA 5.023 5.023 4.658 0.365 RESID 105 (L): C 178.860 178.860 177.386 1.474 RESID 105 (L): CA 53.040 53.040 54.582 -1.542 RESID 105 (L): CB 44.290 44.290 43.563 0.727 RESID 105 (L): H 8.857 8.857 8.772 0.085 RESID 106 (G): N 108.363 108.363 111.645 -3.282 RESID 106 (G): C 172.100 172.100 173.913 -1.813 RESID 106 (G): CA 44.870 44.870 44.456 0.414 RESID 106 (G): H 8.241 8.241 8.318 -0.077 RESID 107 (F): HA 4.688 4.688 4.687 0.001 RESID 107 (F): CA 58.000 58.000 57.628 0.372 RESID 107 (F): CB 41.620 41.620 38.865 2.755 RESID 108 (K): N 129.677 129.677 128.236 1.441 RESID 108 (K): HA 3.902 3.902 4.171 -0.269 RESID 108 (K): CA 54.650 54.650 54.648 0.002 RESID 108 (K): CB 34.130 34.130 33.475 0.655 RESID 108 (K): H 7.351 7.351 7.154 0.197 RESID 109 (E): HA 2.960 2.960 3.475 -0.515 RESID 109 (E): C 177.255 177.255 177.537 -0.282 RESID 109 (E): CA 60.840 60.840 59.663 1.177 RESID 109 (E): CB 29.300 29.300 29.318 -0.018 RESID 110 (D): N 115.831 115.831 119.006 -3.175 RESID 110 (D): HA 4.157 4.157 4.185 -0.028 RESID 110 (D): C 178.456 178.456 177.901 0.555 RESID 110 (D): CA 56.910 56.910 57.145 -0.235 RESID 110 (D): CB 39.210 39.210 40.468 -1.258 RESID 110 (D): H 8.654 8.654 8.068 0.586 RESID 111 (Q): N 119.458 119.458 118.292 1.166 RESID 111 (Q): HA 4.081 4.081 3.910 0.171 RESID 111 (Q): C 179.189 179.189 178.293 0.896 RESID 111 (Q): CA 58.140 58.140 58.705 -0.565 RESID 111 (Q): CB 28.850 28.850 27.838 1.012 RESID 111 (Q): H 6.993 6.993 8.257 -1.264 RESID 112 (Y): N 124.973 124.973 119.680 5.293 RESID 112 (Y): HA 3.927 3.927 4.258 -0.331 RESID 112 (Y): C 178.254 178.254 178.036 0.218 RESID 112 (Y): CA 62.690 62.690 59.993 2.697 RESID 112 (Y): CB 36.660 36.660 37.912 -1.252 RESID 112 (Y): H 8.289 8.289 7.689 0.600 RESID 113 (K): N 118.329 118.329 118.955 -0.626 RESID 113 (K): HA 3.913 3.913 4.135 -0.222 RESID 113 (K): C 178.296 178.296 178.169 0.127 RESID 113 (K): CA 60.080 60.080 58.573 1.507 RESID 113 (K): CB 32.810 32.810 31.924 0.886 RESID 113 (K): H 8.310 8.310 8.214 0.096 RESID 114 (E): N 115.605 115.605 119.360 -3.755 RESID 114 (E): HA 3.896 3.896 4.276 -0.380 RESID 114 (E): C 177.308 177.308 178.142 -0.834 RESID 114 (E): CA 58.310 58.310 58.637 -0.327 RESID 114 (E): CB 30.140 30.140 29.861 0.279 RESID 114 (E): H 7.603 7.603 8.012 -0.409 RESID 115 (T): N 112.256 112.256 113.701 -1.445 RESID 115 (T): HA 3.666 3.666 4.104 -0.438 RESID 115 (T): C 174.672 174.672 175.677 -1.005 RESID 115 (T): CA 65.710 65.710 64.937 0.773 RESID 115 (T): CB 68.700 68.700 68.835 -0.135 RESID 115 (T): H 7.591 7.591 7.772 -0.181 RESID 116 (W): N 116.495 116.495 120.616 -4.121 RESID 116 (W): HA 5.303 5.303 4.511 0.792 RESID 116 (W): C 176.553 176.553 177.038 -0.485 RESID 116 (W): CA 55.620 55.620 58.425 -2.805 RESID 116 (W): CB 31.430 31.430 29.916 1.514 RESID 116 (W): H 7.661 7.661 7.610 0.051 RESID 117 (L): N 116.588 116.588 117.257 -0.669 RESID 117 (L): HA 4.602 4.602 4.501 0.101 RESID 117 (L): C 175.788 175.788 176.602 -0.814 RESID 117 (L): CA 53.860 53.860 53.824 0.036 RESID 117 (L): CB 40.880 40.880 42.837 -1.957 RESID 117 (L): H 6.922 6.922 7.502 -0.580 N HA C CA CB H RESID 3 (K): 1.137 0.078 -2.499 2.351 2.115 -0.185 RESID 4 (F): 0.592 0.092 -1.304 0.721 3.717 0.261 RESID 5 (Y): -1.757 -0.006 0.788 -0.012 -0.699 0.755 RESID 6 (Q): -2.189 -0.342 -1.676 -1.099 -1.794 0.201 RESID 7 (Y): -4.636 0.282 ----- -2.681 2.587 -1.501 RESID 12 (T): ----- 0.175 -0.155 -0.980 0.007 ----- RESID 13 (C): -1.479 -0.132 -1.643 1.658 6.249 -0.117 RESID 14 (K): -1.622 -0.056 0.143 0.262 0.468 -0.586 RESID 15 (K): 0.009 -0.452 -1.017 0.210 0.343 -0.350 RESID 16 (A): 1.051 -1.464 -1.226 -0.702 0.960 -0.395 RESID 17 (A): -0.068 -0.018 -0.730 0.459 -0.847 -0.051 RESID 18 (K): -3.963 -0.101 0.163 0.182 0.048 -0.266 RESID 19 (F): 0.802 -0.134 -0.341 0.624 -0.166 -0.338 RESID 20 (L): -0.454 0.347 1.205 0.402 -0.479 0.205 RESID 21 (D): 0.023 0.045 1.868 0.532 -0.476 0.684 RESID 22 (E): 3.421 -0.321 0.089 0.557 -0.778 0.877 RESID 23 (Y): -1.129 -0.187 0.354 0.693 0.592 -0.121 RESID 24 (G): 1.861 ----- -0.089 1.626 ----- 0.376 RESID 25 (V): 3.003 -0.279 0.381 1.272 -0.290 0.197 RESID 26 (S): -0.429 -0.120 0.284 0.598 0.715 -0.107 RESID 27 (Y): -1.938 -0.262 -1.975 0.711 -0.743 -0.134 RESID 28 (E): 2.891 0.020 ----- -0.733 0.082 0.305 RESID 29 (P): ----- 0.663 1.154 -1.128 0.844 ----- RESID 30 (I): 8.254 -0.262 0.793 1.927 1.650 0.925 RESID 31 (D): 5.717 -0.559 -1.243 -1.160 0.921 0.442 RESID 32 (I): 0.861 -0.039 -2.475 -1.005 2.007 0.863 RESID 33 (V): 6.094 -0.281 -0.540 1.517 0.747 0.553 RESID 34 (Q): 1.339 -0.091 0.436 -0.424 0.869 0.373 RESID 35 (H): -0.682 0.081 -0.102 -0.493 -0.493 0.393 RESID 36 (T): 0.087 -0.591 ----- 1.153 0.791 -0.450 RESID 37 (P): ----- -0.136 -1.663 0.436 -2.234 ----- RESID 38 (T): -1.765 -0.199 -0.934 0.409 1.286 -0.001 RESID 39 (I): -0.504 -0.181 -0.052 1.895 0.552 0.111 RESID 40 (N): -1.709 -0.096 0.682 -0.237 0.305 -0.308 RESID 41 (E): 1.219 -0.078 0.922 0.366 0.253 0.202 RESID 42 (F): -0.156 0.047 1.116 1.108 0.293 0.357 RESID 43 (K): 0.848 -0.164 0.878 1.415 0.341 0.720 RESID 44 (T): 1.198 -0.226 -1.273 0.248 0.034 -0.187 RESID 45 (I): 3.220 -0.092 2.257 1.225 1.364 0.343 RESID 46 (I): 1.899 -0.360 0.029 0.826 0.215 0.686 RESID 47 (A): 1.627 -0.065 1.197 0.101 0.070 0.356 RESID 48 (N): -1.342 -0.227 0.573 -0.383 -0.810 0.333 RESID 49 (T): -2.500 -0.000 0.981 -0.528 1.234 0.102 RESID 50 (G): 1.262 ----- -0.338 1.014 ----- 0.410 RESID 51 (V): 1.558 -0.295 -2.611 -0.023 -1.486 -0.077 RESID 52 (E): -0.050 -0.202 1.371 -0.549 0.188 -0.624 RESID 53 (I): 0.891 -0.526 0.988 2.586 -0.145 -0.269 RESID 54 (N): -1.909 -0.326 1.847 0.220 0.151 -0.024 RESID 55 (K): -1.214 -0.069 -0.364 -0.757 0.507 -0.551 RESID 56 (L): -3.551 -0.332 0.105 0.579 0.130 0.471 RESID 57 (F): -3.006 -0.198 0.243 0.151 1.377 -0.541 RESID 58 (N): -4.710 0.079 ----- -2.610 -2.221 0.358 RESID 60 (H): ----- 0.287 -0.005 -0.921 1.086 ----- RESID 61 (G): -0.109 ----- ----- 0.312 ----- -1.426 RESID 63 (K): ----- -0.132 -1.133 -0.371 -1.624 ----- RESID 64 (Y): -0.494 -0.355 1.731 -0.597 0.301 -0.376 RESID 65 (R): 2.230 0.028 2.091 1.415 0.275 -0.568 RESID 66 (E): 2.100 -0.214 0.560 0.670 0.044 0.874 RESID 67 (L): -1.296 -0.090 -0.649 -0.724 -0.658 0.042 RESID 68 (D): 0.239 0.202 0.547 -0.131 0.261 0.230 RESID 69 (L): -3.052 -0.341 -0.306 0.304 -2.522 -0.345 RESID 70 (K): 0.917 0.205 -0.281 0.609 0.441 0.806 RESID 71 (N): -2.667 0.123 -0.080 -1.242 1.473 -0.764 RESID 72 (K): -0.942 -0.018 0.567 -0.544 1.408 0.584 RESID 73 (L): 0.185 -0.383 -0.330 1.575 -0.764 0.313 RESID 74 (Q): -2.320 0.021 -0.203 -0.772 -0.179 -0.041 RESID 75 (T): -5.344 -0.032 0.007 -0.020 0.043 0.051 RESID 76 (L): 2.791 -0.134 1.019 0.342 1.505 -0.515 RESID 77 (S): 3.826 -0.064 -0.117 -0.885 0.635 0.992 RESID 78 (D): -1.342 -0.153 0.510 0.448 -1.423 0.120 RESID 79 (D): -1.882 -0.097 1.166 0.673 -0.516 -0.522 RESID 80 (E): 1.123 -0.331 1.266 0.521 1.331 -0.072 RESID 81 (K): 0.014 -0.459 -1.145 1.216 1.096 0.720 RESID 82 (L): -1.867 0.007 0.131 -0.244 0.054 0.561 RESID 83 (E): 1.187 -0.179 -0.196 0.031 -0.211 0.164 RESID 84 (L): -0.248 0.004 0.276 0.085 0.457 -0.268 RESID 85 (L): 0.577 -0.280 -3.111 0.614 1.441 -0.018 RESID 86 (S): -7.086 -0.517 0.340 0.054 1.054 -0.296 RESID 87 (S): -1.785 -0.039 -0.214 -1.023 0.463 -0.196 RESID 88 (D): 1.249 -0.180 -0.909 -0.109 -2.400 -0.563 RESID 89 (G): 0.658 ----- 1.471 1.090 ----- 0.937 RESID 90 (M): 0.687 -0.205 0.161 -0.579 -1.119 0.669 RESID 91 (L): -0.091 0.005 -0.297 -0.315 1.299 0.844 RESID 92 (V): 3.000 -0.531 -0.430 1.835 -0.888 0.038 RESID 93 (K): 6.464 -0.418 -4.746 1.629 1.096 0.275 RESID 94 (R): -7.401 ----- ----- ----- ----- -0.769 RESID 95 (P): ----- ----- -0.336 ----- ----- ----- RESID 96 (L): 2.355 -0.362 -0.997 1.075 -3.220 -0.225 RESID 97 (A): 4.941 0.425 0.092 -1.531 -2.496 -0.161 RESID 98 (V): -4.549 0.190 0.467 -1.247 -0.570 0.200 RESID 99 (M): 2.699 -0.664 ----- 2.711 -4.639 -0.133 RESID 100 (G): ----- ----- -1.315 1.320 ----- ----- RESID 101 (D): 7.008 -0.520 -0.536 0.145 -1.109 -0.294 RESID 102 (K): 1.127 -0.267 -0.041 0.036 1.542 0.240 RESID 103 (I): -2.772 0.725 -0.291 -1.290 -0.091 -0.182 RESID 104 (T): -3.185 -0.150 0.832 -0.078 0.868 0.076 RESID 105 (L): -3.695 0.365 1.474 -1.542 0.727 0.085 RESID 106 (G): -3.282 ----- -1.813 0.414 ----- -0.077 RESID 107 (F): ----- 0.001 ----- 0.372 2.755 ----- RESID 108 (K): 1.441 -0.269 ----- 0.002 0.655 0.197 RESID 109 (E): ----- -0.515 -0.282 1.177 -0.018 ----- RESID 110 (D): -3.175 -0.028 0.555 -0.235 -1.258 0.586 RESID 111 (Q): 1.166 0.171 0.896 -0.565 1.012 -1.264 RESID 112 (Y): 5.293 -0.331 0.218 2.697 -1.252 0.600 RESID 113 (K): -0.626 -0.222 0.127 1.507 0.886 0.096 RESID 114 (E): -3.755 -0.380 -0.834 -0.327 0.279 -0.409 RESID 115 (T): -1.445 -0.438 -1.005 0.773 -0.135 -0.181 RESID 116 (W): -4.121 0.792 -0.485 -2.805 1.514 0.051 RESID 117 (L): -0.669 0.101 -0.814 0.036 -1.957 -0.580 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 101 Average Difference: 0.055 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 114 Average Difference: 0.108 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 101 Average Difference: 0.098 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 108 Average Difference: -0.216 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 102 Average Difference: -0.195 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 101 Average Difference: -0.039 +/- 0.507 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.807 1.541 RESID 2 (I): HA 3.576 3.576 3.911 -0.335 RESID 2 (I): C 175.884 175.884 175.802 0.082 RESID 2 (I): CA 62.790 62.790 62.089 0.701 RESID 2 (I): CB 40.400 40.400 36.946 3.454 RESID 2 (I): H 7.539 7.539 8.095 -0.556 RESID 3 (K): N 128.600 128.600 128.193 0.407 RESID 3 (K): HA 4.335 4.335 4.228 0.107 RESID 3 (K): C 173.322 173.322 175.954 -2.632 RESID 3 (K): CA 56.630 56.630 54.887 1.743 RESID 3 (K): CB 32.800 32.800 30.735 2.065 RESID 3 (K): H 8.524 8.524 8.490 0.034 RESID 4 (F): N 128.560 128.560 128.220 0.340 RESID 4 (F): HA 4.835 4.835 4.796 0.039 RESID 4 (F): C 172.546 172.546 173.870 -1.324 RESID 4 (F): CA 56.570 56.570 55.762 0.808 RESID 4 (F): CB 42.600 42.600 39.237 3.363 RESID 4 (F): H 8.412 8.412 8.185 0.227 RESID 5 (Y): N 125.785 125.785 128.405 -2.620 RESID 5 (Y): HA 5.126 5.126 5.531 -0.405 RESID 5 (Y): C 175.852 175.852 174.970 0.882 RESID 5 (Y): CA 57.980 57.980 57.321 0.659 RESID 5 (Y): CB 38.550 38.550 38.926 -0.376 RESID 5 (Y): H 9.313 9.313 8.537 0.776 RESID 6 (Q): N 117.436 117.436 121.554 -4.118 RESID 6 (Q): HA 4.622 4.622 5.001 -0.379 RESID 6 (Q): C 171.951 171.951 173.721 -1.770 RESID 6 (Q): CA 53.430 53.430 53.595 -0.165 RESID 6 (Q): CB 30.490 30.490 32.696 -2.206 RESID 6 (Q): H 9.110 9.110 8.516 0.594 RESID 7 (Y): N 116.309 116.309 120.906 -4.597 RESID 7 (Y): HA 4.953 4.953 4.675 0.278 RESID 7 (Y): CA 56.130 56.130 58.273 -2.143 RESID 7 (Y): CB 42.860 42.860 40.686 2.174 RESID 7 (Y): H 7.075 7.075 8.487 -1.412 RESID 12 (T): HA 3.868 3.868 3.973 -0.105 RESID 12 (T): C 176.203 176.203 176.212 -0.009 RESID 12 (T): CA 65.930 65.930 65.653 0.277 RESID 12 (T): CB 68.630 68.630 68.388 0.242 RESID 13 (C): N 116.721 116.721 120.844 -4.123 RESID 13 (C): HA 4.231 4.231 4.029 0.202 RESID 13 (C): C 174.938 174.938 176.344 -1.406 RESID 13 (C): CA 63.790 63.790 62.936 0.854 RESID 13 (C): CB 33.590 33.590 27.616 5.974 RESID 13 (C): H 8.441 8.441 8.693 -0.252 RESID 14 (K): N 119.429 119.429 118.102 1.327 RESID 14 (K): HA 4.037 4.037 4.129 -0.092 RESID 14 (K): C 179.370 179.370 179.323 0.047 RESID 14 (K): CA 59.150 59.150 58.629 0.521 RESID 14 (K): CB 32.270 32.270 31.749 0.521 RESID 14 (K): H 7.805 7.805 7.702 0.103 RESID 15 (K): N 119.379 119.379 119.709 -0.330 RESID 15 (K): HA 3.677 3.677 4.125 -0.448 RESID 15 (K): C 177.999 177.999 179.227 -1.228 RESID 15 (K): CA 59.270 59.270 58.809 0.461 RESID 15 (K): CB 32.630 32.630 31.895 0.735 RESID 15 (K): H 7.612 7.612 7.859 -0.247 RESID 16 (A): N 122.940 122.940 121.002 1.938 RESID 16 (A): HA 2.906 2.906 4.170 -1.264 RESID 16 (A): C 177.999 177.999 179.290 -1.291 RESID 16 (A): CA 54.370 54.370 54.939 -0.569 RESID 16 (A): CB 19.270 19.270 18.266 1.004 RESID 16 (A): H 7.346 7.346 8.548 -1.202 RESID 17 (A): N 120.093 120.093 120.991 -0.898 RESID 17 (A): HA 2.965 2.965 2.883 0.082 RESID 17 (A): C 178.466 178.466 178.945 -0.479 RESID 17 (A): CA 54.870 54.870 54.813 0.057 RESID 17 (A): CB 17.270 17.270 18.235 -0.965 RESID 17 (A): H 7.959 7.959 7.771 0.188 RESID 18 (K): N 115.894 115.894 119.461 -3.567 RESID 18 (K): HA 3.965 3.965 4.070 -0.105 RESID 18 (K): C 178.647 178.647 178.499 0.148 RESID 18 (K): CA 58.910 58.910 58.504 0.406 RESID 18 (K): CB 32.180 32.180 32.118 0.062 RESID 18 (K): H 7.565 7.565 7.883 -0.318 RESID 19 (F): N 120.854 120.854 120.673 0.181 RESID 19 (F): HA 4.239 4.239 4.330 -0.091 RESID 19 (F): C 176.925 176.925 177.557 -0.632 RESID 19 (F): CA 61.730 61.730 61.745 -0.015 RESID 19 (F): CB 39.140 39.140 39.144 -0.004 RESID 19 (F): H 7.496 7.496 7.886 -0.390 RESID 20 (L): N 118.913 118.913 118.487 0.426 RESID 20 (L): HA 3.898 3.898 3.672 0.226 RESID 20 (L): C 179.657 179.657 178.337 1.320 RESID 20 (L): CA 58.330 58.330 57.657 0.673 RESID 20 (L): CB 40.460 40.460 40.958 -0.498 RESID 20 (L): H 8.012 8.012 7.821 0.191 RESID 21 (D): N 118.448 118.448 118.793 -0.345 RESID 21 (D): HA 4.456 4.456 4.447 0.009 RESID 21 (D): C 180.358 180.358 178.429 1.929 RESID 21 (D): CA 57.680 57.680 57.145 0.534 RESID 21 (D): CB 40.520 40.520 41.104 -0.584 RESID 21 (D): H 8.814 8.814 7.943 0.871 RESID 22 (E): N 122.661 122.661 119.137 3.524 RESID 22 (E): HA 3.742 3.742 4.008 -0.266 RESID 22 (E): C 178.371 178.371 178.156 0.215 RESID 22 (E): CA 59.240 59.240 58.833 0.407 RESID 22 (E): CB 28.780 28.780 29.695 -0.915 RESID 22 (E): H 8.544 8.544 7.796 0.748 RESID 23 (Y): N 114.768 114.768 116.889 -2.121 RESID 23 (Y): HA 4.250 4.250 4.374 -0.124 RESID 23 (Y): C 175.724 175.724 175.414 0.310 RESID 23 (Y): CA 59.070 59.070 58.765 0.305 RESID 23 (Y): CB 39.020 39.020 38.535 0.485 RESID 23 (Y): H 7.522 7.522 7.710 -0.188 RESID 24 (G): N 110.449 110.449 107.420 3.029 RESID 24 (G): C 174.534 174.534 174.935 -0.401 RESID 24 (G): CA 47.120 47.120 45.486 1.634 RESID 24 (G): H 7.792 7.792 7.222 0.570 RESID 25 (V): N 122.714 122.714 119.489 3.225 RESID 25 (V): HA 3.959 3.959 3.975 -0.016 RESID 25 (V): C 176.266 176.266 176.381 -0.115 RESID 25 (V): CA 62.000 62.000 62.836 -0.836 RESID 25 (V): CB 32.480 32.480 32.204 0.276 RESID 25 (V): H 8.393 8.393 8.008 0.385 RESID 26 (S): N 123.498 123.498 124.553 -1.055 RESID 26 (S): HA 4.351 4.351 4.470 -0.119 RESID 26 (S): C 173.513 173.513 173.437 0.076 RESID 26 (S): CA 59.040 59.040 58.752 0.288 RESID 26 (S): CB 63.530 63.530 61.919 1.611 RESID 26 (S): H 8.559 8.559 8.705 -0.146 RESID 27 (Y): N 119.756 119.756 121.510 -1.754 RESID 27 (Y): HA 4.983 4.983 5.156 -0.173 RESID 27 (Y): C 172.355 172.355 174.872 -2.517 RESID 27 (Y): CA 55.750 55.750 54.485 1.265 RESID 27 (Y): CB 40.730 40.730 40.855 -0.125 RESID 27 (Y): H 7.838 7.838 7.881 -0.043 RESID 28 (E): N 123.126 123.126 120.773 2.353 RESID 28 (E): HA 4.728 4.728 4.707 0.021 RESID 28 (E): CA 51.420 51.420 52.123 -0.703 RESID 28 (E): CB 31.790 31.790 31.524 0.266 RESID 28 (E): H 9.006 9.006 8.880 0.126 RESID 29 (P): HA 5.619 5.619 4.969 0.650 RESID 29 (P): C 177.276 177.276 176.296 0.980 RESID 29 (P): CA 61.820 61.820 63.512 -1.692 RESID 29 (P): CB 31.890 31.890 31.360 0.530 RESID 30 (I): N 127.043 127.043 119.621 7.422 RESID 30 (I): HA 4.104 4.104 4.367 -0.263 RESID 30 (I): C 174.948 174.948 173.983 0.965 RESID 30 (I): CA 60.360 60.360 58.342 2.018 RESID 30 (I): CB 42.210 42.210 41.390 0.820 RESID 30 (I): H 9.148 9.148 8.227 0.921 RESID 31 (D): N 128.946 128.946 124.700 4.246 RESID 31 (D): HA 4.892 4.892 5.361 -0.469 RESID 31 (D): C 176.373 176.373 176.873 -0.500 RESID 31 (D): CA 54.600 54.600 55.675 -1.075 RESID 31 (D): CB 42.920 42.920 41.761 1.159 RESID 31 (D): H 9.092 9.092 8.615 0.477 RESID 32 (I): N 127.576 127.576 124.537 3.039 RESID 32 (I): HA 4.092 4.092 4.279 -0.187 RESID 32 (I): C 174.013 174.013 176.079 -2.066 RESID 32 (I): CA 62.520 62.520 62.702 -0.182 RESID 32 (I): CB 40.750 40.750 39.052 1.698 RESID 32 (I): H 9.362 9.362 8.434 0.928 RESID 33 (V): N 123.498 123.498 117.634 5.864 RESID 33 (V): HA 3.643 3.643 3.901 -0.258 RESID 33 (V): C 176.819 176.819 176.969 -0.150 RESID 33 (V): CA 65.050 65.050 63.142 1.908 RESID 33 (V): CB 31.970 31.970 31.492 0.478 RESID 33 (V): H 8.445 8.445 7.900 0.545 RESID 34 (Q): N 119.897 119.897 119.126 0.771 RESID 34 (Q): HA 3.953 3.953 4.017 -0.064 RESID 34 (Q): C 176.734 176.734 175.892 0.842 RESID 34 (Q): CA 57.540 57.540 57.817 -0.277 RESID 34 (Q): CB 29.860 29.860 29.043 0.817 RESID 34 (Q): H 8.650 8.650 8.384 0.266 RESID 35 (H): N 118.090 118.090 116.933 1.157 RESID 35 (H): HA 4.964 4.964 4.814 0.150 RESID 35 (H): C 173.758 173.758 173.830 -0.072 RESID 35 (H): CA 53.660 53.660 54.100 -0.440 RESID 35 (H): CB 29.190 29.190 29.921 -0.731 RESID 35 (H): H 8.178 8.178 7.635 0.543 RESID 36 (T): N 118.794 118.794 119.102 -0.308 RESID 36 (T): HA 4.142 4.142 4.686 -0.544 RESID 36 (T): CA 62.080 62.080 61.593 0.487 RESID 36 (T): CB 70.180 70.180 68.886 1.294 RESID 36 (T): H 7.468 7.468 7.700 -0.232 RESID 37 (P): HA 4.275 4.275 4.509 -0.234 RESID 37 (P): C 174.970 174.970 176.393 -1.423 RESID 37 (P): CA 62.970 62.970 62.273 0.697 RESID 37 (P): CB 29.430 29.430 31.978 -2.548 RESID 38 (T): N 111.512 111.512 113.541 -2.029 RESID 38 (T): HA 4.298 4.298 4.449 -0.151 RESID 38 (T): C 175.756 175.756 176.671 -0.915 RESID 38 (T): CA 60.700 60.700 60.451 0.249 RESID 38 (T): CB 71.560 71.560 69.981 1.579 RESID 38 (T): H 8.220 8.220 7.779 0.441 RESID 39 (I): N 119.950 119.950 120.792 -0.842 RESID 39 (I): HA 3.677 3.677 3.784 -0.107 RESID 39 (I): C 177.871 177.871 177.885 -0.014 RESID 39 (I): CA 67.100 67.100 65.920 1.180 RESID 39 (I): CB 38.140 38.140 37.702 0.438 RESID 39 (I): H 8.763 8.763 8.589 0.174 RESID 40 (N): N 116.189 116.189 116.892 -0.703 RESID 40 (N): HA 4.349 4.349 4.485 -0.136 RESID 40 (N): C 178.445 178.445 177.491 0.954 RESID 40 (N): CA 56.330 56.330 56.422 -0.092 RESID 40 (N): CB 37.940 37.940 37.596 0.344 RESID 40 (N): H 8.180 8.180 8.549 -0.369 RESID 41 (E): N 121.970 121.970 121.053 0.917 RESID 41 (E): HA 3.915 3.915 4.053 -0.138 RESID 41 (E): C 180.093 180.093 178.889 1.204 RESID 41 (E): CA 59.590 59.590 59.264 0.326 RESID 41 (E): CB 29.750 29.750 29.283 0.467 RESID 41 (E): H 7.782 7.782 7.593 0.189 RESID 42 (F): N 118.929 118.929 119.199 -0.270 RESID 42 (F): HA 4.170 4.170 4.116 0.054 RESID 42 (F): C 178.488 178.488 177.583 0.905 RESID 42 (F): CA 63.020 63.020 61.872 1.148 RESID 42 (F): CB 39.230 39.230 38.748 0.482 RESID 42 (F): H 8.776 8.776 8.464 0.312 RESID 43 (K): N 118.820 118.820 117.549 1.271 RESID 43 (K): HA 3.795 3.795 3.973 -0.178 RESID 43 (K): C 179.816 179.816 178.878 0.938 RESID 43 (K): CA 61.150 61.150 59.698 1.452 RESID 43 (K): CB 32.240 32.240 31.903 0.337 RESID 43 (K): H 8.775 8.775 8.310 0.465 RESID 44 (T): N 118.754 118.754 117.971 0.783 RESID 44 (T): HA 3.894 3.894 4.030 -0.136 RESID 44 (T): C 175.214 175.214 176.275 -1.061 RESID 44 (T): CA 66.900 66.900 67.379 -0.479 RESID 44 (T): CB 68.920 68.920 68.635 0.285 RESID 44 (T): H 7.959 7.959 8.019 -0.060 RESID 45 (I): N 122.671 122.671 119.589 3.082 RESID 45 (I): HA 3.807 3.807 3.869 -0.062 RESID 45 (I): C 180.273 180.273 177.544 2.729 RESID 45 (I): CA 66.050 66.050 64.852 1.198 RESID 45 (I): CB 38.750 38.750 37.391 1.359 RESID 45 (I): H 8.100 8.100 7.645 0.455 RESID 46 (I): N 123.392 123.392 121.008 2.384 RESID 46 (I): HA 3.525 3.525 3.967 -0.442 RESID 46 (I): C 178.509 178.509 177.412 1.097 RESID 46 (I): CA 65.810 65.810 64.479 1.331 RESID 46 (I): CB 38.110 38.110 37.969 0.141 RESID 46 (I): H 8.778 8.778 8.268 0.510 RESID 47 (A): N 123.336 123.336 122.117 1.219 RESID 47 (A): HA 4.048 4.048 4.054 -0.006 RESID 47 (A): C 180.114 180.114 178.936 1.178 RESID 47 (A): CA 54.900 54.900 54.925 -0.025 RESID 47 (A): CB 18.330 18.330 18.460 -0.130 RESID 47 (A): H 8.232 8.232 7.856 0.376 RESID 48 (N): N 114.090 114.090 115.962 -1.872 RESID 48 (N): HA 4.490 4.490 4.622 -0.132 RESID 48 (N): C 177.776 177.776 178.359 -0.583 RESID 48 (N): CA 55.070 55.070 55.702 -0.632 RESID 48 (N): CB 38.670 38.670 39.120 -0.450 RESID 48 (N): H 8.464 8.464 8.098 0.366 RESID 49 (T): N 106.742 106.742 109.508 -2.766 RESID 49 (T): HA 4.471 4.471 4.440 0.031 RESID 49 (T): C 176.968 176.968 175.961 1.007 RESID 49 (T): CA 62.550 62.550 63.624 -1.074 RESID 49 (T): CB 72.150 72.150 70.034 2.116 RESID 49 (T): H 8.035 8.035 8.098 -0.064 RESID 50 (G): N 112.246 112.246 111.597 0.649 RESID 50 (G): C 174.055 174.055 174.762 -0.707 RESID 50 (G): CA 45.940 45.940 45.337 0.603 RESID 50 (G): H 8.323 8.323 7.759 0.564 RESID 51 (V): N 121.212 121.212 119.737 1.475 RESID 51 (V): HA 3.875 3.875 4.118 -0.243 RESID 51 (V): C 173.120 173.120 175.837 -2.717 RESID 51 (V): CA 61.380 61.380 61.591 -0.211 RESID 51 (V): CB 31.890 31.890 33.570 -1.680 RESID 51 (V): H 7.429 7.429 7.460 -0.031 RESID 52 (E): N 126.158 126.158 126.458 -0.300 RESID 52 (E): HA 4.109 4.109 4.246 -0.137 RESID 52 (E): C 178.190 178.190 176.831 1.359 RESID 52 (E): CA 56.240 56.240 56.707 -0.467 RESID 52 (E): CB 30.190 30.190 29.788 0.402 RESID 52 (E): H 7.881 7.881 8.469 -0.588 RESID 53 (I): N 125.807 125.807 126.731 -0.924 RESID 53 (I): HA 3.424 3.424 3.776 -0.352 RESID 53 (I): C 177.425 177.425 177.238 0.187 RESID 53 (I): CA 65.780 65.780 63.471 2.309 RESID 53 (I): CB 37.960 37.960 38.139 -0.179 RESID 53 (I): H 8.430 8.430 8.836 -0.406 RESID 54 (N): N 116.588 116.588 117.816 -1.228 RESID 54 (N): HA 4.456 4.456 4.653 -0.197 RESID 54 (N): C 178.807 178.807 177.347 1.460 RESID 54 (N): CA 55.770 55.770 56.615 -0.845 RESID 54 (N): CB 37.140 37.140 38.286 -1.146 RESID 54 (N): H 8.585 8.585 8.550 0.035 RESID 55 (K): N 117.013 117.013 118.256 -1.243 RESID 55 (K): HA 4.102 4.102 4.117 -0.015 RESID 55 (K): C 176.819 176.819 177.887 -1.068 RESID 55 (K): CA 57.560 57.560 58.465 -0.905 RESID 55 (K): CB 32.180 32.180 31.810 0.370 RESID 55 (K): H 7.661 7.661 7.531 0.130 RESID 56 (L): N 114.768 114.768 119.438 -4.670 RESID 56 (L): HA 3.927 3.927 4.163 -0.236 RESID 56 (L): C 176.702 176.702 177.034 -0.332 RESID 56 (L): CA 55.920 55.920 55.937 -0.017 RESID 56 (L): CB 42.020 42.020 41.706 0.314 RESID 56 (L): H 7.690 7.690 7.180 0.510 RESID 57 (F): N 114.558 114.558 117.052 -2.494 RESID 57 (F): HA 4.448 4.448 4.554 -0.106 RESID 57 (F): C 176.319 176.319 177.150 -0.831 RESID 57 (F): CA 58.470 58.470 59.271 -0.801 RESID 57 (F): CB 40.700 40.700 39.231 1.469 RESID 57 (F): H 7.032 7.032 7.540 -0.508 RESID 58 (N): N 118.674 118.674 120.820 -2.146 RESID 58 (N): HA 4.486 4.486 4.714 -0.228 RESID 58 (N): CA 51.540 51.540 52.888 -1.348 RESID 58 (N): CB 36.910 36.910 37.556 -0.646 RESID 58 (N): H 8.659 8.659 8.560 0.099 RESID 60 (H): HA 4.562 4.562 4.268 0.294 RESID 60 (H): C 176.309 176.309 175.712 0.597 RESID 60 (H): CA 55.920 55.920 56.315 -0.395 RESID 60 (H): CB 30.890 30.890 28.663 2.227 RESID 61 (G): N 106.925 106.925 106.149 0.776 RESID 61 (G): CA 45.180 45.180 44.889 0.291 RESID 61 (G): H 7.284 7.284 8.168 -0.884 RESID 63 (K): HA 4.048 4.048 4.056 -0.008 RESID 63 (K): C 177.435 177.435 178.741 -1.306 RESID 63 (K): CA 58.300 58.300 59.318 -1.018 RESID 63 (K): CB 31.160 31.160 32.506 -1.346 RESID 64 (Y): N 119.737 119.737 120.304 -0.567 RESID 64 (Y): HA 3.656 3.656 4.165 -0.509 RESID 64 (Y): C 178.339 178.339 176.543 1.796 RESID 64 (Y): CA 61.610 61.610 61.486 0.124 RESID 64 (Y): CB 38.900 38.900 38.579 0.321 RESID 64 (Y): H 7.644 7.644 8.005 -0.361 RESID 65 (R): N 118.236 118.236 117.161 1.075 RESID 65 (R): HA 4.210 4.210 4.296 -0.086 RESID 65 (R): C 179.816 179.816 177.706 2.110 RESID 65 (R): CA 59.090 59.090 56.859 2.231 RESID 65 (R): CB 30.160 30.160 29.868 0.292 RESID 65 (R): H 7.358 7.358 7.618 -0.260 RESID 66 (E): N 123.063 123.063 120.530 2.533 RESID 66 (E): HA 3.917 3.917 4.153 -0.236 RESID 66 (E): C 178.626 178.626 178.022 0.604 RESID 66 (E): CA 59.450 59.450 58.958 0.492 RESID 66 (E): CB 29.690 29.690 29.767 -0.077 RESID 66 (E): H 8.789 8.789 7.782 1.007 RESID 67 (L): N 115.817 115.817 116.568 -0.751 RESID 67 (L): HA 4.130 4.130 4.273 -0.143 RESID 67 (L): C 176.171 176.171 176.883 -0.712 RESID 67 (L): CA 54.750 54.750 55.158 -0.408 RESID 67 (L): CB 42.020 42.020 42.741 -0.721 RESID 67 (L): H 7.907 7.907 7.811 0.096 RESID 68 (D): N 118.063 118.063 117.573 0.490 RESID 68 (D): HA 4.414 4.414 4.299 0.115 RESID 68 (D): C 177.521 177.521 176.964 0.557 RESID 68 (D): CA 54.400 54.400 54.589 -0.189 RESID 68 (D): CB 39.640 39.640 39.574 0.066 RESID 68 (D): H 7.878 7.878 7.884 -0.006 RESID 69 (L): N 115.724 115.724 118.817 -3.093 RESID 69 (L): HA 3.439 3.439 3.804 -0.365 RESID 69 (L): C 177.584 177.584 177.948 -0.364 RESID 69 (L): CA 57.480 57.480 57.135 0.345 RESID 69 (L): CB 38.700 38.700 41.391 -2.691 RESID 69 (L): H 7.285 7.285 7.621 -0.336 RESID 70 (K): N 119.751 119.751 118.805 0.946 RESID 70 (K): HA 3.961 3.961 3.628 0.333 RESID 70 (K): C 177.903 177.903 178.119 -0.216 RESID 70 (K): CA 59.480 59.480 58.765 0.715 RESID 70 (K): CB 31.980 31.980 31.463 0.517 RESID 70 (K): H 8.601 8.601 7.537 1.064 RESID 71 (N): N 113.386 113.386 115.991 -2.605 RESID 71 (N): HA 4.726 4.726 4.422 0.304 RESID 71 (N): C 176.808 176.808 177.002 -0.194 RESID 71 (N): CA 54.370 54.370 55.855 -1.485 RESID 71 (N): CB 39.960 39.960 38.591 1.369 RESID 71 (N): H 6.965 6.965 7.750 -0.785 RESID 72 (K): N 118.475 118.475 118.726 -0.251 RESID 72 (K): HA 4.149 4.149 4.197 -0.048 RESID 72 (K): C 178.849 178.849 178.103 0.746 RESID 72 (K): CA 57.920 57.920 58.386 -0.466 RESID 72 (K): CB 34.030 34.030 32.917 1.113 RESID 72 (K): H 8.113 8.113 7.511 0.602 RESID 73 (L): N 120.458 120.458 120.833 -0.375 RESID 73 (L): HA 3.599 3.599 3.938 -0.339 RESID 73 (L): C 178.126 178.126 178.555 -0.429 RESID 73 (L): CA 58.830 58.830 57.586 1.244 RESID 73 (L): CB 40.900 40.900 41.701 -0.801 RESID 73 (L): H 8.549 8.549 8.156 0.393 RESID 74 (Q): N 112.719 112.719 114.987 -2.268 RESID 74 (Q): HA 4.178 4.178 4.154 0.024 RESID 74 (Q): C 176.883 176.883 177.280 -0.397 RESID 74 (Q): CA 57.250 57.250 57.899 -0.649 RESID 74 (Q): CB 28.430 28.430 28.032 0.398 RESID 74 (Q): H 7.918 7.918 7.940 -0.022 RESID 75 (T): N 108.336 108.336 113.959 -5.623 RESID 75 (T): HA 4.410 4.410 4.418 -0.008 RESID 75 (T): C 174.619 174.619 174.645 -0.026 RESID 75 (T): CA 61.760 61.760 62.121 -0.361 RESID 75 (T): CB 69.950 69.950 69.990 -0.040 RESID 75 (T): H 7.620 7.620 7.516 0.104 RESID 76 (L): N 122.754 122.754 118.896 3.858 RESID 76 (L): HA 4.488 4.488 4.617 -0.129 RESID 76 (L): C 177.234 177.234 176.107 1.127 RESID 76 (L): CA 54.190 54.190 53.393 0.797 RESID 76 (L): CB 44.040 44.040 42.340 1.700 RESID 76 (L): H 7.191 7.191 7.689 -0.498 RESID 77 (S): N 119.431 119.431 115.660 3.771 RESID 77 (S): HA 4.465 4.465 4.516 -0.051 RESID 77 (S): C 175.320 175.320 175.680 -0.360 RESID 77 (S): CA 57.360 57.360 57.800 -0.440 RESID 77 (S): CB 65.080 65.080 64.308 0.772 RESID 77 (S): H 9.367 9.367 8.330 1.037 RESID 78 (D): N 122.766 122.766 123.350 -0.584 RESID 78 (D): HA 4.195 4.195 4.429 -0.234 RESID 78 (D): C 178.211 178.211 177.448 0.763 RESID 78 (D): CA 58.470 58.470 57.787 0.683 RESID 78 (D): CB 39.460 39.460 40.661 -1.201 RESID 78 (D): H 9.055 9.055 8.896 0.159 RESID 79 (D): N 117.917 117.917 119.098 -1.181 RESID 79 (D): HA 4.275 4.275 4.377 -0.102 RESID 79 (D): C 179.179 179.179 178.383 0.796 RESID 79 (D): CA 58.000 58.000 57.920 0.080 RESID 79 (D): CB 40.310 40.310 40.449 -0.139 RESID 79 (D): H 8.245 8.245 8.835 -0.590 RESID 80 (E): N 120.229 120.229 119.376 0.853 RESID 80 (E): HA 3.917 3.917 4.426 -0.509 RESID 80 (E): C 180.369 180.369 179.073 1.296 RESID 80 (E): CA 59.300 59.300 58.558 0.742 RESID 80 (E): CB 30.920 30.920 29.754 1.166 RESID 80 (E): H 7.732 7.732 7.780 -0.048 RESID 81 (K): N 120.163 120.163 120.593 -0.430 RESID 81 (K): HA 3.846 3.846 4.277 -0.431 RESID 81 (K): C 177.956 177.956 179.171 -1.215 RESID 81 (K): CA 60.940 60.940 59.696 1.244 RESID 81 (K): CB 33.620 33.620 32.495 1.125 RESID 81 (K): H 8.340 8.340 7.621 0.719 RESID 82 (L): N 117.478 117.478 119.300 -1.822 RESID 82 (L): HA 3.673 3.673 3.614 0.059 RESID 82 (L): C 178.870 178.870 178.867 0.003 RESID 82 (L): CA 57.770 57.770 58.003 -0.233 RESID 82 (L): CB 41.750 41.750 41.552 0.198 RESID 82 (L): H 8.161 8.161 7.983 0.178 RESID 83 (E): N 119.824 119.824 119.365 0.459 RESID 83 (E): HA 3.740 3.740 3.958 -0.218 RESID 83 (E): C 179.009 179.009 179.320 -0.311 RESID 83 (E): CA 59.480 59.480 59.515 -0.035 RESID 83 (E): CB 29.340 29.340 29.466 -0.126 RESID 83 (E): H 7.999 7.999 7.769 0.230 RESID 84 (L): N 119.684 119.684 119.593 0.091 RESID 84 (L): HA 3.942 3.942 3.986 -0.044 RESID 84 (L): C 179.264 179.264 179.244 0.020 RESID 84 (L): CA 58.090 58.090 57.976 0.114 RESID 84 (L): CB 42.310 42.310 41.876 0.434 RESID 84 (L): H 7.470 7.470 7.728 -0.258 RESID 85 (L): N 119.086 119.086 118.641 0.445 RESID 85 (L): HA 3.384 3.384 3.817 -0.433 RESID 85 (L): C 176.064 176.064 179.197 -3.133 RESID 85 (L): CA 57.860 57.860 57.285 0.576 RESID 85 (L): CB 42.360 42.360 41.128 1.232 RESID 85 (L): H 7.726 7.726 7.699 0.027 RESID 86 (S): N 105.708 105.708 112.934 -7.226 RESID 86 (S): HA 4.283 4.283 4.823 -0.540 RESID 86 (S): C 176.351 176.351 175.927 0.424 RESID 86 (S): CA 60.380 60.380 60.293 0.087 RESID 86 (S): CB 64.400 64.400 63.442 0.958 RESID 86 (S): H 7.617 7.617 8.039 -0.422 RESID 87 (S): N 115.392 115.392 116.872 -1.480 RESID 87 (S): HA 4.345 4.345 4.433 -0.088 RESID 87 (S): C 174.534 174.534 174.489 0.045 RESID 87 (S): CA 59.820 59.820 60.877 -1.057 RESID 87 (S): CB 64.340 64.340 64.061 0.279 RESID 87 (S): H 7.644 7.644 7.807 -0.163 RESID 88 (D): N 120.295 120.295 120.737 -0.442 RESID 88 (D): HA 4.604 4.604 4.822 -0.218 RESID 88 (D): C 175.618 175.618 175.973 -0.355 RESID 88 (D): CA 54.010 54.010 53.937 0.073 RESID 88 (D): CB 41.020 41.020 42.821 -1.801 RESID 88 (D): H 7.104 7.104 7.679 -0.575 RESID 89 (G): N 111.841 111.841 110.857 0.984 RESID 89 (G): C 176.171 176.171 174.770 1.401 RESID 89 (G): CA 47.680 47.680 46.691 0.989 RESID 89 (G): H 9.325 9.325 8.556 0.769 RESID 90 (M): N 117.877 117.877 116.999 0.878 RESID 90 (M): HA 4.075 4.075 4.359 -0.284 RESID 90 (M): C 178.456 178.456 178.243 0.213 RESID 90 (M): CA 56.400 56.400 56.396 0.004 RESID 90 (M): CB 30.540 30.540 31.712 -1.172 RESID 90 (M): H 8.593 8.593 7.778 0.815 RESID 91 (L): N 118.027 118.027 119.220 -1.193 RESID 91 (L): HA 4.279 4.279 4.219 0.060 RESID 91 (L): C 176.298 176.298 176.577 -0.279 RESID 91 (L): CA 55.460 55.460 56.526 -1.066 RESID 91 (L): CB 43.130 43.130 42.069 1.061 RESID 91 (L): H 8.224 8.224 7.280 0.944 RESID 92 (V): N 120.960 120.960 116.754 4.206 RESID 92 (V): HA 4.001 4.001 4.128 -0.127 RESID 92 (V): C 175.990 175.990 175.951 0.039 RESID 92 (V): CA 61.150 61.150 61.869 -0.719 RESID 92 (V): CB 32.270 32.270 32.512 -0.242 RESID 92 (V): H 7.093 7.093 7.138 -0.045 RESID 93 (K): N 130.687 130.687 126.348 4.339 RESID 93 (K): HA 3.706 3.706 4.201 -0.495 RESID 93 (K): C 171.855 171.855 176.999 -5.144 RESID 93 (K): CA 57.920 57.920 56.975 0.945 RESID 93 (K): CB 32.800 32.800 32.442 0.358 RESID 93 (K): H 8.442 8.442 8.128 0.314 RESID 94 (R): N 115.791 115.791 122.989 -7.198 RESID 94 (R): H 7.676 7.676 8.487 -0.811 RESID 95 (P): C 175.108 175.108 175.358 -0.250 RESID 96 (L): N 128.494 128.494 125.970 2.524 RESID 96 (L): HA 4.981 4.981 5.530 -0.549 RESID 96 (L): C 173.216 173.216 174.325 -1.109 RESID 96 (L): CA 54.870 54.870 53.441 1.429 RESID 96 (L): CB 43.660 43.660 46.958 -3.297 RESID 96 (L): H 8.246 8.246 8.399 -0.153 RESID 97 (A): N 131.035 131.035 126.076 4.959 RESID 97 (A): HA 5.870 5.870 5.522 0.348 RESID 97 (A): C 174.938 174.938 174.822 0.116 RESID 97 (A): CA 49.850 49.850 51.260 -1.409 RESID 97 (A): CB 20.070 20.070 22.820 -2.750 RESID 97 (A): H 8.839 8.839 8.935 -0.096 RESID 98 (V): N 119.830 119.830 123.659 -3.829 RESID 98 (V): HA 5.556 5.556 5.346 0.210 RESID 98 (V): C 173.896 173.896 173.476 0.420 RESID 98 (V): CA 59.270 59.270 60.526 -1.256 RESID 98 (V): CB 35.970 35.970 36.584 -0.614 RESID 98 (V): H 8.824 8.824 8.681 0.143 RESID 99 (M): N 127.537 127.537 123.309 4.228 RESID 99 (M): HA 4.430 4.430 5.029 -0.599 RESID 99 (M): CA 56.710 56.710 54.096 2.614 RESID 99 (M): CB 31.050 31.050 35.878 -4.828 RESID 99 (M): H 8.873 8.873 8.839 0.034 RESID 100 (G): C 173.024 173.024 174.602 -1.578 RESID 100 (G): CA 47.970 47.970 46.527 1.443 RESID 101 (D): N 124.308 124.308 118.018 6.290 RESID 101 (D): HA 4.199 4.199 4.796 -0.597 RESID 101 (D): C 175.172 175.172 175.756 -0.584 RESID 101 (D): CA 53.310 53.310 53.951 -0.641 RESID 101 (D): CB 40.170 40.170 41.090 -0.920 RESID 101 (D): H 8.257 8.257 8.466 -0.209 RESID 102 (K): N 121.002 121.002 119.458 1.544 RESID 102 (K): HA 4.406 4.406 4.483 -0.077 RESID 102 (K): C 174.257 174.257 174.331 -0.074 RESID 102 (K): CA 55.370 55.370 55.061 0.309 RESID 102 (K): CB 36.230 36.230 33.439 2.791 RESID 102 (K): H 8.108 8.108 7.729 0.379 RESID 103 (I): N 118.488 118.488 121.394 -2.906 RESID 103 (I): HA 5.859 5.859 5.234 0.625 RESID 103 (I): C 173.652 173.652 174.194 -0.542 RESID 103 (I): CA 58.620 58.620 59.996 -1.376 RESID 103 (I): CB 42.250 42.250 42.137 0.113 RESID 103 (I): H 8.038 8.038 8.159 -0.121 RESID 104 (T): N 115.441 115.441 117.696 -2.255 RESID 104 (T): HA 4.524 4.524 4.682 -0.158 RESID 104 (T): C 173.503 173.503 172.450 1.053 RESID 104 (T): CA 60.660 60.660 60.818 -0.158 RESID 104 (T): CB 72.460 72.460 71.630 0.830 RESID 104 (T): H 9.360 9.360 9.239 0.121 RESID 105 (L): N 123.352 123.352 126.365 -3.013 RESID 105 (L): HA 5.023 5.023 4.970 0.053 RESID 105 (L): C 178.860 178.860 177.957 0.903 RESID 105 (L): CA 53.040 53.040 54.495 -1.455 RESID 105 (L): CB 44.290 44.290 44.703 -0.413 RESID 105 (L): H 8.857 8.857 8.453 0.404 RESID 106 (G): N 108.363 108.363 112.068 -3.705 RESID 106 (G): C 172.100 172.100 173.936 -1.836 RESID 106 (G): CA 44.870 44.870 44.679 0.191 RESID 106 (G): H 8.241 8.241 8.580 -0.339 RESID 107 (F): HA 4.688 4.688 4.602 0.086 RESID 107 (F): CA 58.000 58.000 57.414 0.586 RESID 107 (F): CB 41.620 41.620 38.739 2.881 RESID 108 (K): N 129.677 129.677 128.432 1.245 RESID 108 (K): HA 3.902 3.902 4.142 -0.240 RESID 108 (K): CA 54.650 54.650 53.993 0.657 RESID 108 (K): CB 34.130 34.130 31.474 2.656 RESID 108 (K): H 7.351 7.351 7.122 0.229 RESID 109 (E): HA 2.960 2.960 3.196 -0.236 RESID 109 (E): C 177.255 177.255 176.663 0.592 RESID 109 (E): CA 60.840 60.840 60.144 0.696 RESID 109 (E): CB 29.300 29.300 29.274 0.026 RESID 110 (D): N 115.831 115.831 118.236 -2.405 RESID 110 (D): HA 4.157 4.157 4.262 -0.105 RESID 110 (D): C 178.456 178.456 178.352 0.104 RESID 110 (D): CA 56.910 56.910 57.920 -1.010 RESID 110 (D): CB 39.210 39.210 40.232 -1.022 RESID 110 (D): H 8.654 8.654 8.359 0.295 RESID 111 (Q): N 119.458 119.458 116.694 2.764 RESID 111 (Q): HA 4.081 4.081 3.949 0.132 RESID 111 (Q): C 179.189 179.189 178.361 0.828 RESID 111 (Q): CA 58.140 58.140 58.226 -0.086 RESID 111 (Q): CB 28.850 28.850 28.026 0.824 RESID 111 (Q): H 6.993 6.993 8.285 -1.292 RESID 112 (Y): N 124.973 124.973 119.587 5.386 RESID 112 (Y): HA 3.927 3.927 4.186 -0.259 RESID 112 (Y): C 178.254 178.254 177.898 0.356 RESID 112 (Y): CA 62.690 62.690 59.947 2.744 RESID 112 (Y): CB 36.660 36.660 37.677 -1.017 RESID 112 (Y): H 8.289 8.289 8.013 0.276 RESID 113 (K): N 118.329 118.329 118.647 -0.318 RESID 113 (K): HA 3.913 3.913 4.104 -0.191 RESID 113 (K): C 178.296 178.296 178.483 -0.187 RESID 113 (K): CA 60.080 60.080 58.246 1.834 RESID 113 (K): CB 32.810 32.810 31.635 1.175 RESID 113 (K): H 8.310 8.310 7.931 0.379 RESID 114 (E): N 115.605 115.605 118.522 -2.917 RESID 114 (E): HA 3.896 3.896 4.215 -0.319 RESID 114 (E): C 177.308 177.308 178.108 -0.800 RESID 114 (E): CA 58.310 58.310 58.520 -0.210 RESID 114 (E): CB 30.140 30.140 29.527 0.613 RESID 114 (E): H 7.603 7.603 7.832 -0.229 RESID 115 (T): N 112.256 112.256 113.487 -1.231 RESID 115 (T): HA 3.666 3.666 4.119 -0.453 RESID 115 (T): C 174.672 174.672 175.431 -0.759 RESID 115 (T): CA 65.710 65.710 65.107 0.603 RESID 115 (T): CB 68.700 68.700 69.124 -0.424 RESID 115 (T): H 7.591 7.591 7.848 -0.257 RESID 116 (W): N 116.495 116.495 120.093 -3.598 RESID 116 (W): HA 5.303 5.303 4.626 0.677 RESID 116 (W): C 176.553 176.553 176.898 -0.345 RESID 116 (W): CA 55.620 55.620 58.367 -2.747 RESID 116 (W): CB 31.430 31.430 29.940 1.490 RESID 116 (W): H 7.661 7.661 7.394 0.267 RESID 117 (L): N 116.588 116.588 117.259 -0.671 RESID 117 (L): HA 4.602 4.602 4.438 0.164 RESID 117 (L): C 175.788 175.788 176.427 -0.639 RESID 117 (L): CA 53.860 53.860 54.210 -0.350 RESID 117 (L): CB 40.880 40.880 42.925 -2.045 RESID 117 (L): H 6.922 6.922 7.523 -0.601 N HA C CA CB H RESID 3 (K): 0.407 0.107 -2.632 1.743 2.065 0.034 RESID 4 (F): 0.340 0.039 -1.324 0.808 3.363 0.227 RESID 5 (Y): -2.620 -0.405 0.882 0.659 -0.376 0.776 RESID 6 (Q): -4.118 -0.379 -1.770 -0.165 -2.206 0.594 RESID 7 (Y): -4.597 0.278 ----- -2.143 2.174 -1.412 RESID 12 (T): ----- -0.105 -0.009 0.277 0.242 ----- RESID 13 (C): -4.123 0.202 -1.406 0.854 5.974 -0.252 RESID 14 (K): 1.327 -0.092 0.047 0.521 0.521 0.103 RESID 15 (K): -0.330 -0.448 -1.228 0.461 0.735 -0.247 RESID 16 (A): 1.938 -1.264 -1.291 -0.569 1.004 -1.202 RESID 17 (A): -0.898 0.082 -0.479 0.057 -0.965 0.188 RESID 18 (K): -3.567 -0.105 0.148 0.406 0.062 -0.318 RESID 19 (F): 0.181 -0.091 -0.632 -0.015 -0.004 -0.390 RESID 20 (L): 0.426 0.226 1.320 0.673 -0.498 0.191 RESID 21 (D): -0.345 0.009 1.929 0.534 -0.584 0.871 RESID 22 (E): 3.524 -0.266 0.215 0.407 -0.915 0.748 RESID 23 (Y): -2.121 -0.124 0.310 0.305 0.485 -0.188 RESID 24 (G): 3.029 ----- -0.401 1.634 ----- 0.570 RESID 25 (V): 3.225 -0.016 -0.115 -0.836 0.276 0.385 RESID 26 (S): -1.055 -0.119 0.076 0.288 1.611 -0.146 RESID 27 (Y): -1.754 -0.173 -2.517 1.265 -0.125 -0.043 RESID 28 (E): 2.353 0.021 ----- -0.703 0.266 0.126 RESID 29 (P): ----- 0.650 0.980 -1.692 0.530 ----- RESID 30 (I): 7.422 -0.263 0.965 2.018 0.820 0.921 RESID 31 (D): 4.246 -0.469 -0.500 -1.075 1.159 0.477 RESID 32 (I): 3.039 -0.187 -2.066 -0.182 1.698 0.928 RESID 33 (V): 5.864 -0.258 -0.150 1.908 0.478 0.545 RESID 34 (Q): 0.771 -0.064 0.842 -0.277 0.817 0.266 RESID 35 (H): 1.157 0.150 -0.072 -0.440 -0.731 0.543 RESID 36 (T): -0.308 -0.544 ----- 0.487 1.294 -0.232 RESID 37 (P): ----- -0.234 -1.423 0.697 -2.548 ----- RESID 38 (T): -2.029 -0.151 -0.915 0.249 1.579 0.441 RESID 39 (I): -0.842 -0.107 -0.014 1.180 0.438 0.174 RESID 40 (N): -0.703 -0.136 0.954 -0.092 0.344 -0.369 RESID 41 (E): 0.917 -0.138 1.204 0.326 0.467 0.189 RESID 42 (F): -0.270 0.054 0.905 1.148 0.482 0.312 RESID 43 (K): 1.271 -0.178 0.938 1.452 0.337 0.465 RESID 44 (T): 0.783 -0.136 -1.061 -0.479 0.285 -0.060 RESID 45 (I): 3.082 -0.062 2.729 1.198 1.359 0.455 RESID 46 (I): 2.384 -0.442 1.097 1.331 0.141 0.510 RESID 47 (A): 1.219 -0.006 1.178 -0.025 -0.130 0.376 RESID 48 (N): -1.872 -0.132 -0.583 -0.632 -0.450 0.366 RESID 49 (T): -2.766 0.031 1.007 -1.074 2.116 -0.064 RESID 50 (G): 0.649 ----- -0.707 0.603 ----- 0.564 RESID 51 (V): 1.475 -0.243 -2.717 -0.211 -1.680 -0.031 RESID 52 (E): -0.300 -0.137 1.359 -0.467 0.402 -0.588 RESID 53 (I): -0.924 -0.352 0.187 2.309 -0.179 -0.406 RESID 54 (N): -1.228 -0.197 1.460 -0.845 -1.146 0.035 RESID 55 (K): -1.243 -0.015 -1.068 -0.905 0.370 0.130 RESID 56 (L): -4.670 -0.236 -0.332 -0.017 0.314 0.510 RESID 57 (F): -2.494 -0.106 -0.831 -0.801 1.469 -0.508 RESID 58 (N): -2.146 -0.228 ----- -1.348 -0.646 0.099 RESID 60 (H): ----- 0.294 0.597 -0.395 2.227 ----- RESID 61 (G): 0.776 ----- ----- 0.291 ----- -0.884 RESID 63 (K): ----- -0.008 -1.306 -1.018 -1.346 ----- RESID 64 (Y): -0.567 -0.509 1.796 0.124 0.321 -0.361 RESID 65 (R): 1.075 -0.086 2.110 2.231 0.292 -0.260 RESID 66 (E): 2.533 -0.236 0.604 0.492 -0.077 1.007 RESID 67 (L): -0.751 -0.143 -0.712 -0.408 -0.721 0.096 RESID 68 (D): 0.490 0.115 0.557 -0.189 0.066 -0.006 RESID 69 (L): -3.093 -0.365 -0.364 0.345 -2.691 -0.336 RESID 70 (K): 0.946 0.333 -0.216 0.715 0.517 1.064 RESID 71 (N): -2.605 0.304 -0.194 -1.485 1.369 -0.785 RESID 72 (K): -0.251 -0.048 0.746 -0.466 1.113 0.602 RESID 73 (L): -0.375 -0.339 -0.429 1.244 -0.801 0.393 RESID 74 (Q): -2.268 0.024 -0.397 -0.649 0.398 -0.022 RESID 75 (T): -5.623 -0.008 -0.026 -0.361 -0.040 0.104 RESID 76 (L): 3.858 -0.129 1.127 0.797 1.700 -0.498 RESID 77 (S): 3.771 -0.051 -0.360 -0.440 0.772 1.037 RESID 78 (D): -0.584 -0.234 0.763 0.683 -1.201 0.159 RESID 79 (D): -1.181 -0.102 0.796 0.080 -0.139 -0.590 RESID 80 (E): 0.853 -0.509 1.296 0.742 1.166 -0.048 RESID 81 (K): -0.430 -0.431 -1.215 1.244 1.125 0.719 RESID 82 (L): -1.822 0.059 0.003 -0.233 0.198 0.178 RESID 83 (E): 0.459 -0.218 -0.311 -0.035 -0.126 0.230 RESID 84 (L): 0.091 -0.044 0.020 0.114 0.434 -0.258 RESID 85 (L): 0.445 -0.433 -3.133 0.576 1.232 0.027 RESID 86 (S): -7.226 -0.540 0.424 0.087 0.958 -0.422 RESID 87 (S): -1.480 -0.088 0.045 -1.057 0.279 -0.163 RESID 88 (D): -0.442 -0.218 -0.355 0.073 -1.801 -0.575 RESID 89 (G): 0.984 ----- 1.401 0.989 ----- 0.769 RESID 90 (M): 0.878 -0.284 0.213 0.004 -1.172 0.815 RESID 91 (L): -1.193 0.060 -0.279 -1.066 1.061 0.944 RESID 92 (V): 4.206 -0.127 0.039 -0.719 -0.242 -0.045 RESID 93 (K): 4.339 -0.495 -5.144 0.945 0.358 0.314 RESID 94 (R): -7.198 ----- ----- ----- ----- -0.811 RESID 95 (P): ----- ----- -0.250 ----- ----- ----- RESID 96 (L): 2.524 -0.549 -1.109 1.429 -3.297 -0.153 RESID 97 (A): 4.959 0.348 0.116 -1.409 -2.750 -0.096 RESID 98 (V): -3.829 0.210 0.420 -1.256 -0.614 0.143 RESID 99 (M): 4.228 -0.599 ----- 2.614 -4.828 0.034 RESID 100 (G): ----- ----- -1.578 1.443 ----- ----- RESID 101 (D): 6.290 -0.597 -0.584 -0.641 -0.920 -0.209 RESID 102 (K): 1.544 -0.077 -0.074 0.309 2.791 0.379 RESID 103 (I): -2.906 0.625 -0.542 -1.376 0.113 -0.121 RESID 104 (T): -2.255 -0.158 1.053 -0.158 0.830 0.121 RESID 105 (L): -3.013 0.053 0.903 -1.455 -0.413 0.404 RESID 106 (G): -3.705 ----- -1.836 0.191 ----- -0.339 RESID 107 (F): ----- 0.086 ----- 0.586 2.881 ----- RESID 108 (K): 1.245 -0.240 ----- 0.657 2.656 0.229 RESID 109 (E): ----- -0.236 0.592 0.696 0.026 ----- RESID 110 (D): -2.405 -0.105 0.104 -1.010 -1.022 0.295 RESID 111 (Q): 2.764 0.132 0.828 -0.086 0.824 -1.292 RESID 112 (Y): 5.386 -0.259 0.356 2.744 -1.017 0.276 RESID 113 (K): -0.318 -0.191 -0.187 1.834 1.175 0.379 RESID 114 (E): -2.917 -0.319 -0.800 -0.210 0.613 -0.229 RESID 115 (T): -1.231 -0.453 -0.759 0.603 -0.424 -0.257 RESID 116 (W): -3.598 0.677 -0.345 -2.747 1.490 0.267 RESID 117 (L): -0.671 0.164 -0.639 -0.350 -2.045 -0.601 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 101 Average Difference: 0.040 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 114 Average Difference: 0.098 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 101 Average Difference: 0.115 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 108 Average Difference: -0.159 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 102 Average Difference: -0.267 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 101 Average Difference: -0.077 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.098 2.250 RESID 2 (I): HA 3.576 3.576 4.049 -0.473 RESID 2 (I): C 175.884 175.884 176.200 -0.316 RESID 2 (I): CA 62.790 62.790 61.807 0.983 RESID 2 (I): CB 40.400 40.400 37.705 2.695 RESID 2 (I): H 7.539 7.539 8.335 -0.796 RESID 3 (K): N 128.600 128.600 128.446 0.154 RESID 3 (K): HA 4.335 4.335 4.249 0.086 RESID 3 (K): C 173.322 173.322 175.898 -2.576 RESID 3 (K): CA 56.630 56.630 54.774 1.856 RESID 3 (K): CB 32.800 32.800 30.485 2.315 RESID 3 (K): H 8.524 8.524 8.594 -0.070 RESID 4 (F): N 128.560 128.560 127.404 1.156 RESID 4 (F): HA 4.835 4.835 4.817 0.018 RESID 4 (F): C 172.546 172.546 174.211 -1.665 RESID 4 (F): CA 56.570 56.570 55.953 0.617 RESID 4 (F): CB 42.600 42.600 38.822 3.778 RESID 4 (F): H 8.412 8.412 8.114 0.298 RESID 5 (Y): N 125.785 125.785 127.435 -1.650 RESID 5 (Y): HA 5.126 5.126 5.026 0.100 RESID 5 (Y): C 175.852 175.852 175.250 0.602 RESID 5 (Y): CA 57.980 57.980 58.755 -0.775 RESID 5 (Y): CB 38.550 38.550 38.984 -0.434 RESID 5 (Y): H 9.313 9.313 8.462 0.851 RESID 6 (Q): N 117.436 117.436 119.735 -2.299 RESID 6 (Q): HA 4.622 4.622 4.877 -0.255 RESID 6 (Q): C 171.951 171.951 173.774 -1.823 RESID 6 (Q): CA 53.430 53.430 54.105 -0.675 RESID 6 (Q): CB 30.490 30.490 32.283 -1.793 RESID 6 (Q): H 9.110 9.110 8.978 0.132 RESID 7 (Y): N 116.309 116.309 120.462 -4.153 RESID 7 (Y): HA 4.953 4.953 4.537 0.416 RESID 7 (Y): CA 56.130 56.130 59.320 -3.190 RESID 7 (Y): CB 42.860 42.860 40.894 1.966 RESID 7 (Y): H 7.075 7.075 8.542 -1.467 RESID 12 (T): HA 3.868 3.868 4.106 -0.238 RESID 12 (T): C 176.203 176.203 176.652 -0.449 RESID 12 (T): CA 65.930 65.930 65.956 -0.026 RESID 12 (T): CB 68.630 68.630 68.639 -0.009 RESID 13 (C): N 116.721 116.721 121.012 -4.291 RESID 13 (C): HA 4.231 4.231 4.313 -0.082 RESID 13 (C): C 174.938 174.938 176.509 -1.571 RESID 13 (C): CA 63.790 63.790 61.880 1.911 RESID 13 (C): CB 33.590 33.590 26.747 6.843 RESID 13 (C): H 8.441 8.441 7.984 0.457 RESID 14 (K): N 119.429 119.429 119.488 -0.059 RESID 14 (K): HA 4.037 4.037 4.040 -0.003 RESID 14 (K): C 179.370 179.370 179.285 0.085 RESID 14 (K): CA 59.150 59.150 58.866 0.284 RESID 14 (K): CB 32.270 32.270 31.756 0.514 RESID 14 (K): H 7.805 7.805 8.100 -0.295 RESID 15 (K): N 119.379 119.379 119.142 0.237 RESID 15 (K): HA 3.677 3.677 3.725 -0.048 RESID 15 (K): C 177.999 177.999 178.282 -0.283 RESID 15 (K): CA 59.270 59.270 58.652 0.618 RESID 15 (K): CB 32.630 32.630 31.527 1.103 RESID 15 (K): H 7.612 7.612 7.909 -0.297 RESID 16 (A): N 122.940 122.940 120.809 2.131 RESID 16 (A): HA 2.906 2.906 3.733 -0.827 RESID 16 (A): C 177.999 177.999 179.204 -1.205 RESID 16 (A): CA 54.370 54.370 54.710 -0.340 RESID 16 (A): CB 19.270 19.270 18.094 1.176 RESID 16 (A): H 7.346 7.346 7.621 -0.275 RESID 17 (A): N 120.093 120.093 120.162 -0.069 RESID 17 (A): HA 2.965 2.965 2.749 0.216 RESID 17 (A): C 178.466 178.466 178.883 -0.417 RESID 17 (A): CA 54.870 54.870 54.547 0.323 RESID 17 (A): CB 17.270 17.270 17.993 -0.723 RESID 17 (A): H 7.959 7.959 7.700 0.259 RESID 18 (K): N 115.894 115.894 119.764 -3.870 RESID 18 (K): HA 3.965 3.965 4.024 -0.059 RESID 18 (K): C 178.647 178.647 178.357 0.290 RESID 18 (K): CA 58.910 58.910 58.751 0.159 RESID 18 (K): CB 32.180 32.180 32.007 0.173 RESID 18 (K): H 7.565 7.565 7.647 -0.082 RESID 19 (F): N 120.854 120.854 119.855 0.999 RESID 19 (F): HA 4.239 4.239 4.296 -0.057 RESID 19 (F): C 176.925 176.925 177.666 -0.741 RESID 19 (F): CA 61.730 61.730 61.355 0.375 RESID 19 (F): CB 39.140 39.140 39.106 0.034 RESID 19 (F): H 7.496 7.496 7.765 -0.269 RESID 20 (L): N 118.913 118.913 119.103 -0.190 RESID 20 (L): HA 3.898 3.898 3.679 0.219 RESID 20 (L): C 179.657 179.657 178.655 1.002 RESID 20 (L): CA 58.330 58.330 58.178 0.152 RESID 20 (L): CB 40.460 40.460 41.238 -0.778 RESID 20 (L): H 8.012 8.012 7.893 0.119 RESID 21 (D): N 118.448 118.448 118.490 -0.042 RESID 21 (D): HA 4.456 4.456 4.412 0.044 RESID 21 (D): C 180.358 180.358 178.513 1.845 RESID 21 (D): CA 57.680 57.680 57.224 0.456 RESID 21 (D): CB 40.520 40.520 41.169 -0.649 RESID 21 (D): H 8.814 8.814 7.905 0.909 RESID 22 (E): N 122.661 122.661 118.830 3.831 RESID 22 (E): HA 3.742 3.742 4.059 -0.317 RESID 22 (E): C 178.371 178.371 178.444 -0.073 RESID 22 (E): CA 59.240 59.240 58.948 0.292 RESID 22 (E): CB 28.780 28.780 29.829 -1.049 RESID 22 (E): H 8.544 8.544 7.975 0.569 RESID 23 (Y): N 114.768 114.768 116.303 -1.535 RESID 23 (Y): HA 4.250 4.250 4.356 -0.106 RESID 23 (Y): C 175.724 175.724 175.829 -0.105 RESID 23 (Y): CA 59.070 59.070 58.498 0.572 RESID 23 (Y): CB 39.020 39.020 38.464 0.556 RESID 23 (Y): H 7.522 7.522 7.868 -0.346 RESID 24 (G): N 110.449 110.449 107.332 3.117 RESID 24 (G): C 174.534 174.534 174.397 0.137 RESID 24 (G): CA 47.120 47.120 45.056 2.064 RESID 24 (G): H 7.792 7.792 7.492 0.300 RESID 25 (V): N 122.714 122.714 121.739 0.975 RESID 25 (V): HA 3.959 3.959 3.993 -0.034 RESID 25 (V): C 176.266 176.266 175.678 0.588 RESID 25 (V): CA 62.000 62.000 62.203 -0.203 RESID 25 (V): CB 32.480 32.480 31.835 0.645 RESID 25 (V): H 8.393 8.393 7.922 0.471 RESID 26 (S): N 123.498 123.498 123.651 -0.153 RESID 26 (S): HA 4.351 4.351 4.433 -0.082 RESID 26 (S): C 173.513 173.513 173.449 0.064 RESID 26 (S): CA 59.040 59.040 58.962 0.078 RESID 26 (S): CB 63.530 63.530 63.558 -0.028 RESID 26 (S): H 8.559 8.559 8.746 -0.187 RESID 27 (Y): N 119.756 119.756 121.358 -1.602 RESID 27 (Y): HA 4.983 4.983 5.005 -0.022 RESID 27 (Y): C 172.355 172.355 174.724 -2.369 RESID 27 (Y): CA 55.750 55.750 54.557 1.193 RESID 27 (Y): CB 40.730 40.730 40.509 0.221 RESID 27 (Y): H 7.838 7.838 8.054 -0.216 RESID 28 (E): N 123.126 123.126 123.828 -0.702 RESID 28 (E): HA 4.728 4.728 4.633 0.095 RESID 28 (E): CA 51.420 51.420 52.800 -1.380 RESID 28 (E): CB 31.790 31.790 30.629 1.161 RESID 28 (E): H 9.006 9.006 9.051 -0.045 RESID 29 (P): HA 5.619 5.619 5.017 0.602 RESID 29 (P): C 177.276 177.276 176.084 1.192 RESID 29 (P): CA 61.820 61.820 62.588 -0.768 RESID 29 (P): CB 31.890 31.890 31.129 0.761 RESID 30 (I): N 127.043 127.043 119.531 7.512 RESID 30 (I): HA 4.104 4.104 4.356 -0.252 RESID 30 (I): C 174.948 174.948 174.374 0.574 RESID 30 (I): CA 60.360 60.360 58.784 1.576 RESID 30 (I): CB 42.210 42.210 40.079 2.131 RESID 30 (I): H 9.148 9.148 8.210 0.938 RESID 31 (D): N 128.946 128.946 123.478 5.468 RESID 31 (D): HA 4.892 4.892 5.447 -0.555 RESID 31 (D): C 176.373 176.373 177.369 -0.996 RESID 31 (D): CA 54.600 54.600 55.535 -0.935 RESID 31 (D): CB 42.920 42.920 41.755 1.165 RESID 31 (D): H 9.092 9.092 8.790 0.302 RESID 32 (I): N 127.576 127.576 127.379 0.197 RESID 32 (I): HA 4.092 4.092 4.209 -0.117 RESID 32 (I): C 174.013 174.013 176.463 -2.450 RESID 32 (I): CA 62.520 62.520 63.171 -0.651 RESID 32 (I): CB 40.750 40.750 38.747 2.003 RESID 32 (I): H 9.362 9.362 8.676 0.686 RESID 33 (V): N 123.498 123.498 118.542 4.956 RESID 33 (V): HA 3.643 3.643 3.912 -0.269 RESID 33 (V): C 176.819 176.819 177.293 -0.474 RESID 33 (V): CA 65.050 65.050 63.891 1.159 RESID 33 (V): CB 31.970 31.970 31.601 0.369 RESID 33 (V): H 8.445 8.445 8.008 0.437 RESID 34 (Q): N 119.897 119.897 118.726 1.171 RESID 34 (Q): HA 3.953 3.953 4.062 -0.109 RESID 34 (Q): C 176.734 176.734 176.108 0.626 RESID 34 (Q): CA 57.540 57.540 57.756 -0.216 RESID 34 (Q): CB 29.860 29.860 29.070 0.790 RESID 34 (Q): H 8.650 8.650 8.395 0.255 RESID 35 (H): N 118.090 118.090 118.136 -0.046 RESID 35 (H): HA 4.964 4.964 4.911 0.053 RESID 35 (H): C 173.758 173.758 173.965 -0.207 RESID 35 (H): CA 53.660 53.660 54.272 -0.612 RESID 35 (H): CB 29.190 29.190 30.083 -0.893 RESID 35 (H): H 8.178 8.178 7.721 0.457 RESID 36 (T): N 118.794 118.794 119.512 -0.718 RESID 36 (T): HA 4.142 4.142 4.674 -0.532 RESID 36 (T): CA 62.080 62.080 61.238 0.842 RESID 36 (T): CB 70.180 70.180 68.973 1.207 RESID 36 (T): H 7.468 7.468 7.941 -0.473 RESID 37 (P): HA 4.275 4.275 4.248 0.027 RESID 37 (P): C 174.970 174.970 176.679 -1.709 RESID 37 (P): CA 62.970 62.970 62.697 0.273 RESID 37 (P): CB 29.430 29.430 31.699 -2.269 RESID 38 (T): N 111.512 111.512 113.565 -2.053 RESID 38 (T): HA 4.298 4.298 4.531 -0.233 RESID 38 (T): C 175.756 175.756 176.621 -0.865 RESID 38 (T): CA 60.700 60.700 60.525 0.175 RESID 38 (T): CB 71.560 71.560 70.728 0.832 RESID 38 (T): H 8.220 8.220 8.234 -0.014 RESID 39 (I): N 119.950 119.950 119.671 0.279 RESID 39 (I): HA 3.677 3.677 3.818 -0.141 RESID 39 (I): C 177.871 177.871 177.904 -0.033 RESID 39 (I): CA 67.100 67.100 64.993 2.107 RESID 39 (I): CB 38.140 38.140 37.611 0.529 RESID 39 (I): H 8.763 8.763 8.695 0.068 RESID 40 (N): N 116.189 116.189 118.503 -2.314 RESID 40 (N): HA 4.349 4.349 4.517 -0.168 RESID 40 (N): C 178.445 178.445 177.775 0.670 RESID 40 (N): CA 56.330 56.330 56.054 0.276 RESID 40 (N): CB 37.940 37.940 37.937 0.003 RESID 40 (N): H 8.180 8.180 7.861 0.319 RESID 41 (E): N 121.970 121.970 121.135 0.835 RESID 41 (E): HA 3.915 3.915 4.073 -0.158 RESID 41 (E): C 180.093 180.093 179.019 1.074 RESID 41 (E): CA 59.590 59.590 59.481 0.109 RESID 41 (E): CB 29.750 29.750 29.110 0.640 RESID 41 (E): H 7.782 7.782 7.604 0.178 RESID 42 (F): N 118.929 118.929 119.022 -0.093 RESID 42 (F): HA 4.170 4.170 4.126 0.044 RESID 42 (F): C 178.488 178.488 177.384 1.104 RESID 42 (F): CA 63.020 63.020 61.874 1.146 RESID 42 (F): CB 39.230 39.230 38.880 0.350 RESID 42 (F): H 8.776 8.776 8.183 0.593 RESID 43 (K): N 118.820 118.820 118.106 0.714 RESID 43 (K): HA 3.795 3.795 3.980 -0.185 RESID 43 (K): C 179.816 179.816 178.870 0.946 RESID 43 (K): CA 61.150 61.150 59.747 1.403 RESID 43 (K): CB 32.240 32.240 31.839 0.401 RESID 43 (K): H 8.775 8.775 8.155 0.620 RESID 44 (T): N 118.754 118.754 117.812 0.942 RESID 44 (T): HA 3.894 3.894 4.041 -0.147 RESID 44 (T): C 175.214 175.214 176.508 -1.294 RESID 44 (T): CA 66.900 66.900 66.874 0.026 RESID 44 (T): CB 68.920 68.920 68.907 0.013 RESID 44 (T): H 7.959 7.959 7.993 -0.034 RESID 45 (I): N 122.671 122.671 119.437 3.234 RESID 45 (I): HA 3.807 3.807 3.835 -0.028 RESID 45 (I): C 180.273 180.273 177.691 2.582 RESID 45 (I): CA 66.050 66.050 64.855 1.195 RESID 45 (I): CB 38.750 38.750 37.404 1.347 RESID 45 (I): H 8.100 8.100 7.782 0.318 RESID 46 (I): N 123.392 123.392 121.158 2.234 RESID 46 (I): HA 3.525 3.525 3.887 -0.362 RESID 46 (I): C 178.509 178.509 177.461 1.048 RESID 46 (I): CA 65.810 65.810 64.859 0.951 RESID 46 (I): CB 38.110 38.110 38.012 0.098 RESID 46 (I): H 8.778 8.778 8.040 0.738 RESID 47 (A): N 123.336 123.336 121.013 2.323 RESID 47 (A): HA 4.048 4.048 4.119 -0.071 RESID 47 (A): C 180.114 180.114 179.097 1.017 RESID 47 (A): CA 54.900 54.900 54.684 0.216 RESID 47 (A): CB 18.330 18.330 18.374 -0.044 RESID 47 (A): H 8.232 8.232 7.798 0.434 RESID 48 (N): N 114.090 114.090 115.349 -1.259 RESID 48 (N): HA 4.490 4.490 4.591 -0.101 RESID 48 (N): C 177.776 177.776 177.500 0.276 RESID 48 (N): CA 55.070 55.070 55.733 -0.663 RESID 48 (N): CB 38.670 38.670 39.355 -0.685 RESID 48 (N): H 8.464 8.464 8.116 0.348 RESID 49 (T): N 106.742 106.742 110.742 -4.000 RESID 49 (T): HA 4.471 4.471 4.566 -0.095 RESID 49 (T): C 176.968 176.968 176.101 0.867 RESID 49 (T): CA 62.550 62.550 63.650 -1.100 RESID 49 (T): CB 72.150 72.150 70.304 1.846 RESID 49 (T): H 8.035 8.035 8.120 -0.085 RESID 50 (G): N 112.246 112.246 111.730 0.516 RESID 50 (G): C 174.055 174.055 174.549 -0.494 RESID 50 (G): CA 45.940 45.940 45.149 0.791 RESID 50 (G): H 8.323 8.323 7.792 0.531 RESID 51 (V): N 121.212 121.212 119.894 1.318 RESID 51 (V): HA 3.875 3.875 4.050 -0.175 RESID 51 (V): C 173.120 173.120 175.829 -2.709 RESID 51 (V): CA 61.380 61.380 62.291 -0.911 RESID 51 (V): CB 31.890 31.890 33.294 -1.404 RESID 51 (V): H 7.429 7.429 7.476 -0.047 RESID 52 (E): N 126.158 126.158 126.135 0.023 RESID 52 (E): HA 4.109 4.109 4.291 -0.182 RESID 52 (E): C 178.190 178.190 177.168 1.022 RESID 52 (E): CA 56.240 56.240 56.855 -0.615 RESID 52 (E): CB 30.190 30.190 29.845 0.345 RESID 52 (E): H 7.881 7.881 8.391 -0.510 RESID 53 (I): N 125.807 125.807 125.107 0.700 RESID 53 (I): HA 3.424 3.424 3.863 -0.439 RESID 53 (I): C 177.425 177.425 176.510 0.915 RESID 53 (I): CA 65.780 65.780 63.500 2.280 RESID 53 (I): CB 37.960 37.960 38.091 -0.131 RESID 53 (I): H 8.430 8.430 8.687 -0.257 RESID 54 (N): N 116.588 116.588 117.813 -1.225 RESID 54 (N): HA 4.456 4.456 4.870 -0.414 RESID 54 (N): C 178.807 178.807 176.303 2.504 RESID 54 (N): CA 55.770 55.770 55.530 0.240 RESID 54 (N): CB 37.140 37.140 37.422 -0.282 RESID 54 (N): H 8.585 8.585 8.558 0.027 RESID 55 (K): N 117.013 117.013 117.975 -0.962 RESID 55 (K): HA 4.102 4.102 4.251 -0.149 RESID 55 (K): C 176.819 176.819 177.627 -0.808 RESID 55 (K): CA 57.560 57.560 58.076 -0.516 RESID 55 (K): CB 32.180 32.180 32.072 0.108 RESID 55 (K): H 7.661 7.661 8.103 -0.442 RESID 56 (L): N 114.768 114.768 119.241 -4.473 RESID 56 (L): HA 3.927 3.927 4.234 -0.307 RESID 56 (L): C 176.702 176.702 176.893 -0.191 RESID 56 (L): CA 55.920 55.920 55.500 0.420 RESID 56 (L): CB 42.020 42.020 41.774 0.246 RESID 56 (L): H 7.690 7.690 7.222 0.468 RESID 57 (F): N 114.558 114.558 116.603 -2.045 RESID 57 (F): HA 4.448 4.448 4.772 -0.324 RESID 57 (F): C 176.319 176.319 177.176 -0.857 RESID 57 (F): CA 58.470 58.470 59.055 -0.585 RESID 57 (F): CB 40.700 40.700 39.716 0.984 RESID 57 (F): H 7.032 7.032 7.344 -0.312 RESID 58 (N): N 118.674 118.674 122.250 -3.576 RESID 58 (N): HA 4.486 4.486 4.571 -0.085 RESID 58 (N): CA 51.540 51.540 53.842 -2.302 RESID 58 (N): CB 36.910 36.910 37.791 -0.881 RESID 58 (N): H 8.659 8.659 8.641 0.018 RESID 60 (H): HA 4.562 4.562 3.610 0.952 RESID 60 (H): C 176.309 176.309 174.936 1.373 RESID 60 (H): CA 55.920 55.920 55.971 -0.051 RESID 60 (H): CB 30.890 30.890 30.415 0.475 RESID 61 (G): N 106.925 106.925 106.672 0.253 RESID 61 (G): CA 45.180 45.180 44.146 1.034 RESID 61 (G): H 7.284 7.284 7.399 -0.115 RESID 63 (K): HA 4.048 4.048 4.180 -0.132 RESID 63 (K): C 177.435 177.435 178.650 -1.215 RESID 63 (K): CA 58.300 58.300 58.983 -0.684 RESID 63 (K): CB 31.160 31.160 32.599 -1.439 RESID 64 (Y): N 119.737 119.737 120.480 -0.743 RESID 64 (Y): HA 3.656 3.656 4.108 -0.452 RESID 64 (Y): C 178.339 178.339 176.322 2.017 RESID 64 (Y): CA 61.610 61.610 61.922 -0.312 RESID 64 (Y): CB 38.900 38.900 38.760 0.140 RESID 64 (Y): H 7.644 7.644 8.021 -0.377 RESID 65 (R): N 118.236 118.236 116.174 2.062 RESID 65 (R): HA 4.210 4.210 4.442 -0.232 RESID 65 (R): C 179.816 179.816 177.470 2.346 RESID 65 (R): CA 59.090 59.090 56.437 2.653 RESID 65 (R): CB 30.160 30.160 29.913 0.247 RESID 65 (R): H 7.358 7.358 7.558 -0.200 RESID 66 (E): N 123.063 123.063 121.158 1.905 RESID 66 (E): HA 3.917 3.917 4.178 -0.261 RESID 66 (E): C 178.626 178.626 177.924 0.702 RESID 66 (E): CA 59.450 59.450 58.758 0.692 RESID 66 (E): CB 29.690 29.690 29.604 0.086 RESID 66 (E): H 8.789 8.789 7.748 1.041 RESID 67 (L): N 115.817 115.817 117.138 -1.321 RESID 67 (L): HA 4.130 4.130 4.230 -0.100 RESID 67 (L): C 176.171 176.171 176.881 -0.710 RESID 67 (L): CA 54.750 54.750 55.275 -0.525 RESID 67 (L): CB 42.020 42.020 42.499 -0.479 RESID 67 (L): H 7.907 7.907 7.822 0.085 RESID 68 (D): N 118.063 118.063 117.328 0.735 RESID 68 (D): HA 4.414 4.414 4.342 0.072 RESID 68 (D): C 177.521 177.521 177.067 0.454 RESID 68 (D): CA 54.400 54.400 54.669 -0.268 RESID 68 (D): CB 39.640 39.640 39.550 0.090 RESID 68 (D): H 7.878 7.878 7.955 -0.077 RESID 69 (L): N 115.724 115.724 118.808 -3.084 RESID 69 (L): HA 3.439 3.439 3.689 -0.250 RESID 69 (L): C 177.584 177.584 177.827 -0.243 RESID 69 (L): CA 57.480 57.480 57.214 0.266 RESID 69 (L): CB 38.700 38.700 41.023 -2.323 RESID 69 (L): H 7.285 7.285 7.900 -0.615 RESID 70 (K): N 119.751 119.751 118.917 0.834 RESID 70 (K): HA 3.961 3.961 3.704 0.257 RESID 70 (K): C 177.903 177.903 178.265 -0.362 RESID 70 (K): CA 59.480 59.480 58.919 0.561 RESID 70 (K): CB 31.980 31.980 31.742 0.238 RESID 70 (K): H 8.601 8.601 7.397 1.204 RESID 71 (N): N 113.386 113.386 116.141 -2.755 RESID 71 (N): HA 4.726 4.726 4.465 0.261 RESID 71 (N): C 176.808 176.808 176.877 -0.069 RESID 71 (N): CA 54.370 54.370 55.744 -1.374 RESID 71 (N): CB 39.960 39.960 38.624 1.336 RESID 71 (N): H 6.965 6.965 7.739 -0.774 RESID 72 (K): N 118.475 118.475 117.747 0.728 RESID 72 (K): HA 4.149 4.149 4.233 -0.084 RESID 72 (K): C 178.849 178.849 178.128 0.721 RESID 72 (K): CA 57.920 57.920 58.654 -0.735 RESID 72 (K): CB 34.030 34.030 32.999 1.031 RESID 72 (K): H 8.113 8.113 7.462 0.651 RESID 73 (L): N 120.458 120.458 120.212 0.246 RESID 73 (L): HA 3.599 3.599 4.044 -0.445 RESID 73 (L): C 178.126 178.126 178.265 -0.139 RESID 73 (L): CA 58.830 58.830 57.048 1.782 RESID 73 (L): CB 40.900 40.900 41.681 -0.781 RESID 73 (L): H 8.549 8.549 8.178 0.371 RESID 74 (Q): N 112.719 112.719 115.377 -2.658 RESID 74 (Q): HA 4.178 4.178 4.142 0.036 RESID 74 (Q): C 176.883 176.883 177.209 -0.326 RESID 74 (Q): CA 57.250 57.250 57.916 -0.666 RESID 74 (Q): CB 28.430 28.430 28.194 0.236 RESID 74 (Q): H 7.918 7.918 7.821 0.097 RESID 75 (T): N 108.336 108.336 114.091 -5.755 RESID 75 (T): HA 4.410 4.410 4.442 -0.032 RESID 75 (T): C 174.619 174.619 174.688 -0.069 RESID 75 (T): CA 61.760 61.760 62.171 -0.411 RESID 75 (T): CB 69.950 69.950 70.062 -0.112 RESID 75 (T): H 7.620 7.620 7.464 0.156 RESID 76 (L): N 122.754 122.754 119.424 3.330 RESID 76 (L): HA 4.488 4.488 4.621 -0.133 RESID 76 (L): C 177.234 177.234 175.988 1.246 RESID 76 (L): CA 54.190 54.190 53.730 0.460 RESID 76 (L): CB 44.040 44.040 42.420 1.620 RESID 76 (L): H 7.191 7.191 7.704 -0.513 RESID 77 (S): N 119.431 119.431 115.220 4.211 RESID 77 (S): HA 4.465 4.465 4.545 -0.080 RESID 77 (S): C 175.320 175.320 175.800 -0.480 RESID 77 (S): CA 57.360 57.360 57.631 -0.271 RESID 77 (S): CB 65.080 65.080 64.495 0.585 RESID 77 (S): H 9.367 9.367 8.301 1.066 RESID 78 (D): N 122.766 122.766 123.301 -0.535 RESID 78 (D): HA 4.195 4.195 4.375 -0.180 RESID 78 (D): C 178.211 178.211 177.806 0.405 RESID 78 (D): CA 58.470 58.470 58.221 0.249 RESID 78 (D): CB 39.460 39.460 40.848 -1.388 RESID 78 (D): H 9.055 9.055 8.877 0.178 RESID 79 (D): N 117.917 117.917 118.761 -0.844 RESID 79 (D): HA 4.275 4.275 4.400 -0.125 RESID 79 (D): C 179.179 179.179 178.045 1.134 RESID 79 (D): CA 58.000 58.000 57.218 0.783 RESID 79 (D): CB 40.310 40.310 40.778 -0.468 RESID 79 (D): H 8.245 8.245 8.831 -0.586 RESID 80 (E): N 120.229 120.229 118.938 1.291 RESID 80 (E): HA 3.917 3.917 4.368 -0.451 RESID 80 (E): C 180.369 180.369 178.887 1.482 RESID 80 (E): CA 59.300 59.300 58.529 0.771 RESID 80 (E): CB 30.920 30.920 29.851 1.069 RESID 80 (E): H 7.732 7.732 7.665 0.067 RESID 81 (K): N 120.163 120.163 120.796 -0.633 RESID 81 (K): HA 3.846 3.846 4.284 -0.438 RESID 81 (K): C 177.956 177.956 179.133 -1.177 RESID 81 (K): CA 60.940 60.940 59.666 1.274 RESID 81 (K): CB 33.620 33.620 32.518 1.102 RESID 81 (K): H 8.340 8.340 7.601 0.739 RESID 82 (L): N 117.478 117.478 119.438 -1.960 RESID 82 (L): HA 3.673 3.673 3.664 0.009 RESID 82 (L): C 178.870 178.870 178.778 0.092 RESID 82 (L): CA 57.770 57.770 58.102 -0.333 RESID 82 (L): CB 41.750 41.750 41.549 0.201 RESID 82 (L): H 8.161 8.161 8.056 0.105 RESID 83 (E): N 119.824 119.824 119.374 0.450 RESID 83 (E): HA 3.740 3.740 3.929 -0.189 RESID 83 (E): C 179.009 179.009 179.318 -0.309 RESID 83 (E): CA 59.480 59.480 59.429 0.051 RESID 83 (E): CB 29.340 29.340 29.452 -0.112 RESID 83 (E): H 7.999 7.999 7.709 0.290 RESID 84 (L): N 119.684 119.684 119.695 -0.011 RESID 84 (L): HA 3.942 3.942 3.950 -0.008 RESID 84 (L): C 179.264 179.264 179.129 0.135 RESID 84 (L): CA 58.090 58.090 57.795 0.295 RESID 84 (L): CB 42.310 42.310 41.870 0.440 RESID 84 (L): H 7.470 7.470 7.714 -0.244 RESID 85 (L): N 119.086 119.086 118.434 0.652 RESID 85 (L): HA 3.384 3.384 3.650 -0.266 RESID 85 (L): C 176.064 176.064 179.088 -3.024 RESID 85 (L): CA 57.860 57.860 57.240 0.620 RESID 85 (L): CB 42.360 42.360 40.997 1.363 RESID 85 (L): H 7.726 7.726 7.613 0.113 RESID 86 (S): N 105.708 105.708 112.504 -6.796 RESID 86 (S): HA 4.283 4.283 4.775 -0.492 RESID 86 (S): C 176.351 176.351 176.182 0.169 RESID 86 (S): CA 60.380 60.380 60.263 0.117 RESID 86 (S): CB 64.400 64.400 63.277 1.123 RESID 86 (S): H 7.617 7.617 7.956 -0.339 RESID 87 (S): N 115.392 115.392 114.944 0.448 RESID 87 (S): HA 4.345 4.345 4.504 -0.159 RESID 87 (S): C 174.534 174.534 174.308 0.226 RESID 87 (S): CA 59.820 59.820 60.293 -0.473 RESID 87 (S): CB 64.340 64.340 64.171 0.169 RESID 87 (S): H 7.644 7.644 7.736 -0.092 RESID 88 (D): N 120.295 120.295 120.135 0.160 RESID 88 (D): HA 4.604 4.604 4.765 -0.161 RESID 88 (D): C 175.618 175.618 175.973 -0.355 RESID 88 (D): CA 54.010 54.010 53.320 0.690 RESID 88 (D): CB 41.020 41.020 43.247 -2.227 RESID 88 (D): H 7.104 7.104 7.647 -0.543 RESID 89 (G): N 111.841 111.841 111.593 0.248 RESID 89 (G): C 176.171 176.171 175.255 0.916 RESID 89 (G): CA 47.680 47.680 46.538 1.142 RESID 89 (G): H 9.325 9.325 8.838 0.487 RESID 90 (M): N 117.877 117.877 118.210 -0.333 RESID 90 (M): HA 4.075 4.075 4.433 -0.358 RESID 90 (M): C 178.456 178.456 178.303 0.153 RESID 90 (M): CA 56.400 56.400 55.927 0.473 RESID 90 (M): CB 30.540 30.540 32.004 -1.464 RESID 90 (M): H 8.593 8.593 7.656 0.937 RESID 91 (L): N 118.027 118.027 119.599 -1.572 RESID 91 (L): HA 4.279 4.279 4.190 0.089 RESID 91 (L): C 176.298 176.298 176.521 -0.223 RESID 91 (L): CA 55.460 55.460 56.924 -1.464 RESID 91 (L): CB 43.130 43.130 41.898 1.232 RESID 91 (L): H 8.224 8.224 7.804 0.420 RESID 92 (V): N 120.960 120.960 116.673 4.287 RESID 92 (V): HA 4.001 4.001 4.358 -0.357 RESID 92 (V): C 175.990 175.990 176.200 -0.210 RESID 92 (V): CA 61.150 61.150 61.458 -0.307 RESID 92 (V): CB 32.270 32.270 32.732 -0.462 RESID 92 (V): H 7.093 7.093 7.116 -0.023 RESID 93 (K): N 130.687 130.687 125.260 5.427 RESID 93 (K): HA 3.706 3.706 4.189 -0.483 RESID 93 (K): C 171.855 171.855 177.004 -5.149 RESID 93 (K): CA 57.920 57.920 56.413 1.508 RESID 93 (K): CB 32.800 32.800 31.525 1.275 RESID 93 (K): H 8.442 8.442 8.168 0.274 RESID 94 (R): N 115.791 115.791 123.971 -8.180 RESID 94 (R): H 7.676 7.676 8.402 -0.726 RESID 95 (P): C 175.108 175.108 175.289 -0.181 RESID 96 (L): N 128.494 128.494 125.761 2.733 RESID 96 (L): HA 4.981 4.981 5.233 -0.252 RESID 96 (L): C 173.216 173.216 174.161 -0.945 RESID 96 (L): CA 54.870 54.870 53.623 1.247 RESID 96 (L): CB 43.660 43.660 46.783 -3.123 RESID 96 (L): H 8.246 8.246 8.469 -0.223 RESID 97 (A): N 131.035 131.035 126.591 4.444 RESID 97 (A): HA 5.870 5.870 5.297 0.573 RESID 97 (A): C 174.938 174.938 174.823 0.115 RESID 97 (A): CA 49.850 49.850 51.255 -1.405 RESID 97 (A): CB 20.070 20.070 22.068 -1.998 RESID 97 (A): H 8.839 8.839 9.008 -0.169 RESID 98 (V): N 119.830 119.830 124.379 -4.549 RESID 98 (V): HA 5.556 5.556 5.277 0.279 RESID 98 (V): C 173.896 173.896 173.666 0.230 RESID 98 (V): CA 59.270 59.270 59.881 -0.611 RESID 98 (V): CB 35.970 35.970 36.408 -0.438 RESID 98 (V): H 8.824 8.824 8.551 0.273 RESID 99 (M): N 127.537 127.537 123.079 4.458 RESID 99 (M): HA 4.430 4.430 4.974 -0.544 RESID 99 (M): CA 56.710 56.710 54.510 2.200 RESID 99 (M): CB 31.050 31.050 36.130 -5.080 RESID 99 (M): H 8.873 8.873 9.059 -0.186 RESID 100 (G): C 173.024 173.024 173.478 -0.454 RESID 100 (G): CA 47.970 47.970 45.353 2.617 RESID 101 (D): N 124.308 124.308 114.362 9.946 RESID 101 (D): HA 4.199 4.199 4.642 -0.443 RESID 101 (D): C 175.172 175.172 175.573 -0.401 RESID 101 (D): CA 53.310 53.310 54.279 -0.969 RESID 101 (D): CB 40.170 40.170 41.032 -0.862 RESID 101 (D): H 8.257 8.257 7.528 0.729 RESID 102 (K): N 121.002 121.002 120.713 0.289 RESID 102 (K): HA 4.406 4.406 4.634 -0.228 RESID 102 (K): C 174.257 174.257 174.362 -0.105 RESID 102 (K): CA 55.370 55.370 55.398 -0.028 RESID 102 (K): CB 36.230 36.230 34.810 1.420 RESID 102 (K): H 8.108 8.108 7.940 0.168 RESID 103 (I): N 118.488 118.488 120.143 -1.655 RESID 103 (I): HA 5.859 5.859 5.153 0.706 RESID 103 (I): C 173.652 173.652 173.822 -0.170 RESID 103 (I): CA 58.620 58.620 59.965 -1.345 RESID 103 (I): CB 42.250 42.250 42.163 0.087 RESID 103 (I): H 8.038 8.038 7.997 0.041 RESID 104 (T): N 115.441 115.441 117.963 -2.522 RESID 104 (T): HA 4.524 4.524 4.574 -0.050 RESID 104 (T): C 173.503 173.503 172.347 1.156 RESID 104 (T): CA 60.660 60.660 60.393 0.267 RESID 104 (T): CB 72.460 72.460 71.237 1.224 RESID 104 (T): H 9.360 9.360 9.160 0.200 RESID 105 (L): N 123.352 123.352 126.339 -2.987 RESID 105 (L): HA 5.023 5.023 4.666 0.357 RESID 105 (L): C 178.860 178.860 178.393 0.467 RESID 105 (L): CA 53.040 53.040 54.728 -1.688 RESID 105 (L): CB 44.290 44.290 44.698 -0.408 RESID 105 (L): H 8.857 8.857 8.453 0.404 RESID 106 (G): N 108.363 108.363 112.693 -4.330 RESID 106 (G): C 172.100 172.100 172.952 -0.852 RESID 106 (G): CA 44.870 44.870 46.203 -1.333 RESID 106 (G): H 8.241 8.241 8.655 -0.414 RESID 107 (F): HA 4.688 4.688 4.912 -0.224 RESID 107 (F): CA 58.000 58.000 55.849 2.151 RESID 107 (F): CB 41.620 41.620 39.063 2.557 RESID 108 (K): N 129.677 129.677 127.213 2.464 RESID 108 (K): HA 3.902 3.902 4.270 -0.368 RESID 108 (K): CA 54.650 54.650 54.840 -0.190 RESID 108 (K): CB 34.130 34.130 31.068 3.062 RESID 108 (K): H 7.351 7.351 8.215 -0.864 RESID 109 (E): HA 2.960 2.960 3.168 -0.208 RESID 109 (E): C 177.255 177.255 176.944 0.311 RESID 109 (E): CA 60.840 60.840 59.829 1.011 RESID 109 (E): CB 29.300 29.300 28.951 0.349 RESID 110 (D): N 115.831 115.831 119.256 -3.425 RESID 110 (D): HA 4.157 4.157 4.233 -0.076 RESID 110 (D): C 178.456 178.456 178.280 0.176 RESID 110 (D): CA 56.910 56.910 57.343 -0.433 RESID 110 (D): CB 39.210 39.210 40.070 -0.860 RESID 110 (D): H 8.654 8.654 8.503 0.151 RESID 111 (Q): N 119.458 119.458 118.730 0.728 RESID 111 (Q): HA 4.081 4.081 3.919 0.162 RESID 111 (Q): C 179.189 179.189 178.327 0.862 RESID 111 (Q): CA 58.140 58.140 58.794 -0.654 RESID 111 (Q): CB 28.850 28.850 28.072 0.778 RESID 111 (Q): H 6.993 6.993 8.174 -1.181 RESID 112 (Y): N 124.973 124.973 119.712 5.261 RESID 112 (Y): HA 3.927 3.927 4.151 -0.224 RESID 112 (Y): C 178.254 178.254 178.047 0.207 RESID 112 (Y): CA 62.690 62.690 62.450 0.240 RESID 112 (Y): CB 36.660 36.660 38.510 -1.850 RESID 112 (Y): H 8.289 8.289 8.502 -0.213 RESID 113 (K): N 118.329 118.329 118.648 -0.319 RESID 113 (K): HA 3.913 3.913 4.210 -0.297 RESID 113 (K): C 178.296 178.296 177.972 0.324 RESID 113 (K): CA 60.080 60.080 58.797 1.283 RESID 113 (K): CB 32.810 32.810 32.037 0.773 RESID 113 (K): H 8.310 8.310 8.175 0.135 RESID 114 (E): N 115.605 115.605 119.257 -3.652 RESID 114 (E): HA 3.896 3.896 4.257 -0.361 RESID 114 (E): C 177.308 177.308 177.990 -0.682 RESID 114 (E): CA 58.310 58.310 58.514 -0.204 RESID 114 (E): CB 30.140 30.140 29.754 0.386 RESID 114 (E): H 7.603 7.603 7.890 -0.287 RESID 115 (T): N 112.256 112.256 113.510 -1.254 RESID 115 (T): HA 3.666 3.666 4.058 -0.392 RESID 115 (T): C 174.672 174.672 175.308 -0.636 RESID 115 (T): CA 65.710 65.710 64.811 0.899 RESID 115 (T): CB 68.700 68.700 68.790 -0.090 RESID 115 (T): H 7.591 7.591 7.894 -0.303 RESID 116 (W): N 116.495 116.495 120.378 -3.883 RESID 116 (W): HA 5.303 5.303 4.547 0.756 RESID 116 (W): C 176.553 176.553 177.017 -0.464 RESID 116 (W): CA 55.620 55.620 58.571 -2.951 RESID 116 (W): CB 31.430 31.430 29.919 1.511 RESID 116 (W): H 7.661 7.661 7.538 0.123 RESID 117 (L): N 116.588 116.588 117.757 -1.169 RESID 117 (L): HA 4.602 4.602 4.523 0.079 RESID 117 (L): C 175.788 175.788 176.917 -1.129 RESID 117 (L): CA 53.860 53.860 53.819 0.041 RESID 117 (L): CB 40.880 40.880 42.561 -1.681 RESID 117 (L): H 6.922 6.922 7.474 -0.552 N HA C CA CB H RESID 3 (K): 0.154 0.086 -2.576 1.856 2.315 -0.070 RESID 4 (F): 1.156 0.018 -1.665 0.617 3.778 0.298 RESID 5 (Y): -1.650 0.100 0.602 -0.775 -0.434 0.851 RESID 6 (Q): -2.299 -0.255 -1.823 -0.675 -1.793 0.132 RESID 7 (Y): -4.153 0.416 ----- -3.190 1.966 -1.467 RESID 12 (T): ----- -0.238 -0.449 -0.026 -0.009 ----- RESID 13 (C): -4.291 -0.082 -1.571 1.911 6.843 0.457 RESID 14 (K): -0.059 -0.003 0.085 0.284 0.514 -0.295 RESID 15 (K): 0.237 -0.048 -0.283 0.618 1.103 -0.297 RESID 16 (A): 2.131 -0.827 -1.205 -0.340 1.176 -0.275 RESID 17 (A): -0.069 0.216 -0.417 0.323 -0.723 0.259 RESID 18 (K): -3.870 -0.059 0.290 0.159 0.173 -0.082 RESID 19 (F): 0.999 -0.057 -0.741 0.375 0.034 -0.269 RESID 20 (L): -0.190 0.219 1.002 0.152 -0.778 0.119 RESID 21 (D): -0.042 0.044 1.845 0.456 -0.649 0.909 RESID 22 (E): 3.831 -0.317 -0.073 0.292 -1.049 0.569 RESID 23 (Y): -1.535 -0.106 -0.105 0.572 0.556 -0.346 RESID 24 (G): 3.117 ----- 0.137 2.064 ----- 0.300 RESID 25 (V): 0.975 -0.034 0.588 -0.203 0.645 0.471 RESID 26 (S): -0.153 -0.082 0.064 0.078 -0.028 -0.187 RESID 27 (Y): -1.602 -0.022 -2.369 1.193 0.221 -0.216 RESID 28 (E): -0.702 0.095 ----- -1.380 1.161 -0.045 RESID 29 (P): ----- 0.602 1.192 -0.768 0.761 ----- RESID 30 (I): 7.512 -0.252 0.574 1.576 2.131 0.938 RESID 31 (D): 5.468 -0.555 -0.996 -0.935 1.165 0.302 RESID 32 (I): 0.197 -0.117 -2.450 -0.651 2.003 0.686 RESID 33 (V): 4.956 -0.269 -0.474 1.159 0.369 0.437 RESID 34 (Q): 1.171 -0.109 0.626 -0.216 0.790 0.255 RESID 35 (H): -0.046 0.053 -0.207 -0.612 -0.893 0.457 RESID 36 (T): -0.718 -0.532 ----- 0.842 1.207 -0.473 RESID 37 (P): ----- 0.027 -1.709 0.273 -2.269 ----- RESID 38 (T): -2.053 -0.233 -0.865 0.175 0.832 -0.014 RESID 39 (I): 0.279 -0.141 -0.033 2.107 0.529 0.068 RESID 40 (N): -2.314 -0.168 0.670 0.276 0.003 0.319 RESID 41 (E): 0.835 -0.158 1.074 0.109 0.640 0.178 RESID 42 (F): -0.093 0.044 1.104 1.146 0.350 0.593 RESID 43 (K): 0.714 -0.185 0.946 1.403 0.401 0.620 RESID 44 (T): 0.942 -0.147 -1.294 0.026 0.013 -0.034 RESID 45 (I): 3.234 -0.028 2.582 1.195 1.347 0.318 RESID 46 (I): 2.234 -0.362 1.048 0.951 0.098 0.738 RESID 47 (A): 2.323 -0.071 1.017 0.216 -0.044 0.434 RESID 48 (N): -1.259 -0.101 0.276 -0.663 -0.685 0.348 RESID 49 (T): -4.000 -0.095 0.867 -1.100 1.846 -0.085 RESID 50 (G): 0.516 ----- -0.494 0.791 ----- 0.531 RESID 51 (V): 1.318 -0.175 -2.709 -0.911 -1.404 -0.047 RESID 52 (E): 0.023 -0.182 1.022 -0.615 0.345 -0.510 RESID 53 (I): 0.700 -0.439 0.915 2.280 -0.131 -0.257 RESID 54 (N): -1.225 -0.414 2.504 0.240 -0.282 0.027 RESID 55 (K): -0.962 -0.149 -0.808 -0.516 0.108 -0.442 RESID 56 (L): -4.473 -0.307 -0.191 0.420 0.246 0.468 RESID 57 (F): -2.045 -0.324 -0.857 -0.585 0.984 -0.312 RESID 58 (N): -3.576 -0.085 ----- -2.302 -0.881 0.018 RESID 60 (H): ----- 0.952 1.373 -0.051 0.475 ----- RESID 61 (G): 0.253 ----- ----- 1.034 ----- -0.115 RESID 63 (K): ----- -0.132 -1.215 -0.684 -1.439 ----- RESID 64 (Y): -0.743 -0.452 2.017 -0.312 0.140 -0.377 RESID 65 (R): 2.062 -0.232 2.346 2.653 0.247 -0.200 RESID 66 (E): 1.905 -0.261 0.702 0.692 0.086 1.041 RESID 67 (L): -1.321 -0.100 -0.710 -0.525 -0.479 0.085 RESID 68 (D): 0.735 0.072 0.454 -0.268 0.090 -0.077 RESID 69 (L): -3.084 -0.250 -0.243 0.266 -2.323 -0.615 RESID 70 (K): 0.834 0.257 -0.362 0.561 0.238 1.204 RESID 71 (N): -2.755 0.261 -0.069 -1.374 1.336 -0.774 RESID 72 (K): 0.728 -0.084 0.721 -0.735 1.031 0.651 RESID 73 (L): 0.246 -0.445 -0.139 1.782 -0.781 0.371 RESID 74 (Q): -2.658 0.036 -0.326 -0.666 0.236 0.097 RESID 75 (T): -5.755 -0.032 -0.069 -0.411 -0.112 0.156 RESID 76 (L): 3.330 -0.133 1.246 0.460 1.620 -0.513 RESID 77 (S): 4.211 -0.080 -0.480 -0.271 0.585 1.066 RESID 78 (D): -0.535 -0.180 0.405 0.249 -1.388 0.178 RESID 79 (D): -0.844 -0.125 1.134 0.783 -0.468 -0.586 RESID 80 (E): 1.291 -0.451 1.482 0.771 1.069 0.067 RESID 81 (K): -0.633 -0.438 -1.177 1.274 1.102 0.739 RESID 82 (L): -1.960 0.009 0.092 -0.333 0.201 0.105 RESID 83 (E): 0.450 -0.189 -0.309 0.051 -0.112 0.290 RESID 84 (L): -0.011 -0.008 0.135 0.295 0.440 -0.244 RESID 85 (L): 0.652 -0.266 -3.024 0.620 1.363 0.113 RESID 86 (S): -6.796 -0.492 0.169 0.117 1.123 -0.339 RESID 87 (S): 0.448 -0.159 0.226 -0.473 0.169 -0.092 RESID 88 (D): 0.160 -0.161 -0.355 0.690 -2.227 -0.543 RESID 89 (G): 0.248 ----- 0.916 1.142 ----- 0.487 RESID 90 (M): -0.333 -0.358 0.153 0.473 -1.464 0.937 RESID 91 (L): -1.572 0.089 -0.223 -1.464 1.232 0.420 RESID 92 (V): 4.287 -0.357 -0.210 -0.307 -0.462 -0.023 RESID 93 (K): 5.427 -0.483 -5.149 1.508 1.275 0.274 RESID 94 (R): -8.180 ----- ----- ----- ----- -0.726 RESID 95 (P): ----- ----- -0.181 ----- ----- ----- RESID 96 (L): 2.733 -0.252 -0.945 1.247 -3.123 -0.223 RESID 97 (A): 4.444 0.573 0.115 -1.405 -1.998 -0.169 RESID 98 (V): -4.549 0.279 0.230 -0.611 -0.438 0.273 RESID 99 (M): 4.458 -0.544 ----- 2.200 -5.080 -0.186 RESID 100 (G): ----- ----- -0.454 2.617 ----- ----- RESID 101 (D): 9.946 -0.443 -0.401 -0.969 -0.862 0.729 RESID 102 (K): 0.289 -0.228 -0.105 -0.028 1.420 0.168 RESID 103 (I): -1.655 0.706 -0.170 -1.345 0.087 0.041 RESID 104 (T): -2.522 -0.050 1.156 0.267 1.224 0.200 RESID 105 (L): -2.987 0.357 0.467 -1.688 -0.408 0.404 RESID 106 (G): -4.330 ----- -0.852 -1.333 ----- -0.414 RESID 107 (F): ----- -0.224 ----- 2.151 2.557 ----- RESID 108 (K): 2.464 -0.368 ----- -0.190 3.062 -0.864 RESID 109 (E): ----- -0.208 0.311 1.011 0.349 ----- RESID 110 (D): -3.425 -0.076 0.176 -0.433 -0.860 0.151 RESID 111 (Q): 0.728 0.162 0.862 -0.654 0.778 -1.181 RESID 112 (Y): 5.261 -0.224 0.207 0.240 -1.850 -0.213 RESID 113 (K): -0.319 -0.297 0.324 1.283 0.773 0.135 RESID 114 (E): -3.652 -0.361 -0.682 -0.204 0.386 -0.287 RESID 115 (T): -1.254 -0.392 -0.636 0.899 -0.090 -0.303 RESID 116 (W): -3.883 0.756 -0.464 -2.951 1.511 0.123 RESID 117 (L): -1.169 0.079 -1.129 0.041 -1.681 -0.552 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 101 Average Difference: 0.054 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 114 Average Difference: 0.096 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 101 Average Difference: 0.082 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 108 Average Difference: -0.170 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 102 Average Difference: -0.253 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 101 Average Difference: -0.064 +/- 0.485 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.314 2.034 RESID 2 (I): HA 3.576 3.576 3.846 -0.270 RESID 2 (I): C 175.884 175.884 175.940 -0.056 RESID 2 (I): CA 62.790 62.790 62.126 0.664 RESID 2 (I): CB 40.400 40.400 36.920 3.480 RESID 2 (I): H 7.539 7.539 8.143 -0.604 RESID 3 (K): N 128.600 128.600 128.078 0.522 RESID 3 (K): HA 4.335 4.335 4.099 0.236 RESID 3 (K): C 173.322 173.322 175.647 -2.325 RESID 3 (K): CA 56.630 56.630 54.881 1.749 RESID 3 (K): CB 32.800 32.800 30.585 2.215 RESID 3 (K): H 8.524 8.524 8.422 0.102 RESID 4 (F): N 128.560 128.560 127.633 0.927 RESID 4 (F): HA 4.835 4.835 4.703 0.132 RESID 4 (F): C 172.546 172.546 173.738 -1.192 RESID 4 (F): CA 56.570 56.570 56.112 0.458 RESID 4 (F): CB 42.600 42.600 39.295 3.305 RESID 4 (F): H 8.412 8.412 8.071 0.341 RESID 5 (Y): N 125.785 125.785 128.367 -2.582 RESID 5 (Y): HA 5.126 5.126 5.260 -0.134 RESID 5 (Y): C 175.852 175.852 174.614 1.238 RESID 5 (Y): CA 57.980 57.980 57.663 0.318 RESID 5 (Y): CB 38.550 38.550 39.084 -0.534 RESID 5 (Y): H 9.313 9.313 8.447 0.866 RESID 6 (Q): N 117.436 117.436 122.292 -4.856 RESID 6 (Q): HA 4.622 4.622 5.338 -0.716 RESID 6 (Q): C 171.951 171.951 173.798 -1.847 RESID 6 (Q): CA 53.430 53.430 53.271 0.159 RESID 6 (Q): CB 30.490 30.490 32.831 -2.341 RESID 6 (Q): H 9.110 9.110 8.688 0.422 RESID 7 (Y): N 116.309 116.309 121.122 -4.813 RESID 7 (Y): HA 4.953 4.953 5.360 -0.407 RESID 7 (Y): CA 56.130 56.130 57.225 -1.095 RESID 7 (Y): CB 42.860 42.860 40.413 2.447 RESID 7 (Y): H 7.075 7.075 8.593 -1.518 RESID 12 (T): HA 3.868 3.868 4.036 -0.168 RESID 12 (T): C 176.203 176.203 176.105 0.098 RESID 12 (T): CA 65.930 65.930 65.565 0.365 RESID 12 (T): CB 68.630 68.630 68.401 0.229 RESID 13 (C): N 116.721 116.721 118.602 -1.881 RESID 13 (C): HA 4.231 4.231 4.203 0.028 RESID 13 (C): C 174.938 174.938 176.541 -1.603 RESID 13 (C): CA 63.790 63.790 62.551 1.239 RESID 13 (C): CB 33.590 33.590 27.250 6.340 RESID 13 (C): H 8.441 8.441 8.462 -0.021 RESID 14 (K): N 119.429 119.429 119.975 -0.546 RESID 14 (K): HA 4.037 4.037 4.128 -0.091 RESID 14 (K): C 179.370 179.370 179.294 0.076 RESID 14 (K): CA 59.150 59.150 58.501 0.649 RESID 14 (K): CB 32.270 32.270 32.021 0.249 RESID 14 (K): H 7.805 7.805 7.590 0.215 RESID 15 (K): N 119.379 119.379 119.850 -0.471 RESID 15 (K): HA 3.677 3.677 4.031 -0.354 RESID 15 (K): C 177.999 177.999 178.966 -0.967 RESID 15 (K): CA 59.270 59.270 59.125 0.145 RESID 15 (K): CB 32.630 32.630 31.995 0.635 RESID 15 (K): H 7.612 7.612 7.401 0.211 RESID 16 (A): N 122.940 122.940 121.028 1.912 RESID 16 (A): HA 2.906 2.906 3.906 -1.000 RESID 16 (A): C 177.999 177.999 179.262 -1.263 RESID 16 (A): CA 54.370 54.370 54.783 -0.413 RESID 16 (A): CB 19.270 19.270 18.141 1.129 RESID 16 (A): H 7.346 7.346 8.275 -0.929 RESID 17 (A): N 120.093 120.093 120.551 -0.458 RESID 17 (A): HA 2.965 2.965 2.675 0.290 RESID 17 (A): C 178.466 178.466 179.032 -0.566 RESID 17 (A): CA 54.870 54.870 54.521 0.349 RESID 17 (A): CB 17.270 17.270 17.575 -0.305 RESID 17 (A): H 7.959 7.959 7.651 0.308 RESID 18 (K): N 115.894 115.894 119.328 -3.434 RESID 18 (K): HA 3.965 3.965 4.000 -0.035 RESID 18 (K): C 178.647 178.647 178.483 0.164 RESID 18 (K): CA 58.910 58.910 58.913 -0.004 RESID 18 (K): CB 32.180 32.180 32.176 0.004 RESID 18 (K): H 7.565 7.565 7.581 -0.016 RESID 19 (F): N 120.854 120.854 120.495 0.359 RESID 19 (F): HA 4.239 4.239 4.280 -0.041 RESID 19 (F): C 176.925 176.925 178.039 -1.114 RESID 19 (F): CA 61.730 61.730 61.552 0.178 RESID 19 (F): CB 39.140 39.140 38.945 0.195 RESID 19 (F): H 7.496 7.496 7.796 -0.300 RESID 20 (L): N 118.913 118.913 118.736 0.177 RESID 20 (L): HA 3.898 3.898 3.673 0.225 RESID 20 (L): C 179.657 179.657 178.404 1.253 RESID 20 (L): CA 58.330 58.330 57.840 0.490 RESID 20 (L): CB 40.460 40.460 41.196 -0.736 RESID 20 (L): H 8.012 8.012 8.034 -0.022 RESID 21 (D): N 118.448 118.448 119.176 -0.728 RESID 21 (D): HA 4.456 4.456 4.400 0.056 RESID 21 (D): C 180.358 180.358 178.497 1.861 RESID 21 (D): CA 57.680 57.680 57.375 0.305 RESID 21 (D): CB 40.520 40.520 41.134 -0.614 RESID 21 (D): H 8.814 8.814 7.943 0.871 RESID 22 (E): N 122.661 122.661 118.768 3.893 RESID 22 (E): HA 3.742 3.742 4.015 -0.273 RESID 22 (E): C 178.371 178.371 178.310 0.061 RESID 22 (E): CA 59.240 59.240 58.867 0.373 RESID 22 (E): CB 28.780 28.780 29.732 -0.952 RESID 22 (E): H 8.544 8.544 7.929 0.615 RESID 23 (Y): N 114.768 114.768 116.487 -1.719 RESID 23 (Y): HA 4.250 4.250 4.380 -0.130 RESID 23 (Y): C 175.724 175.724 175.781 -0.057 RESID 23 (Y): CA 59.070 59.070 58.316 0.754 RESID 23 (Y): CB 39.020 39.020 38.665 0.355 RESID 23 (Y): H 7.522 7.522 7.724 -0.202 RESID 24 (G): N 110.449 110.449 107.278 3.171 RESID 24 (G): C 174.534 174.534 174.535 -0.001 RESID 24 (G): CA 47.120 47.120 45.083 2.037 RESID 24 (G): H 7.792 7.792 7.453 0.339 RESID 25 (V): N 122.714 122.714 120.199 2.515 RESID 25 (V): HA 3.959 3.959 4.032 -0.073 RESID 25 (V): C 176.266 176.266 176.014 0.252 RESID 25 (V): CA 62.000 62.000 62.430 -0.430 RESID 25 (V): CB 32.480 32.480 32.540 -0.060 RESID 25 (V): H 8.393 8.393 7.832 0.561 RESID 26 (S): N 123.498 123.498 124.051 -0.553 RESID 26 (S): HA 4.351 4.351 4.346 0.005 RESID 26 (S): C 173.513 173.513 173.563 -0.050 RESID 26 (S): CA 59.040 59.040 58.641 0.399 RESID 26 (S): CB 63.530 63.530 61.292 2.238 RESID 26 (S): H 8.559 8.559 8.506 0.053 RESID 27 (Y): N 119.756 119.756 121.355 -1.599 RESID 27 (Y): HA 4.983 4.983 5.034 -0.051 RESID 27 (Y): C 172.355 172.355 175.238 -2.883 RESID 27 (Y): CA 55.750 55.750 54.630 1.120 RESID 27 (Y): CB 40.730 40.730 40.353 0.377 RESID 27 (Y): H 7.838 7.838 7.687 0.151 RESID 28 (E): N 123.126 123.126 121.093 2.033 RESID 28 (E): HA 4.728 4.728 4.720 0.008 RESID 28 (E): CA 51.420 51.420 51.937 -0.517 RESID 28 (E): CB 31.790 31.790 31.675 0.115 RESID 28 (E): H 9.006 9.006 8.852 0.154 RESID 29 (P): HA 5.619 5.619 5.058 0.561 RESID 29 (P): C 177.276 177.276 176.063 1.213 RESID 29 (P): CA 61.820 61.820 63.020 -1.200 RESID 29 (P): CB 31.890 31.890 31.016 0.874 RESID 30 (I): N 127.043 127.043 119.554 7.489 RESID 30 (I): HA 4.104 4.104 4.284 -0.180 RESID 30 (I): C 174.948 174.948 174.162 0.786 RESID 30 (I): CA 60.360 60.360 58.900 1.460 RESID 30 (I): CB 42.210 42.210 40.559 1.651 RESID 30 (I): H 9.148 9.148 8.578 0.570 RESID 31 (D): N 128.946 128.946 127.284 1.662 RESID 31 (D): HA 4.892 4.892 5.137 -0.245 RESID 31 (D): C 176.373 176.373 177.319 -0.946 RESID 31 (D): CA 54.600 54.600 56.159 -1.559 RESID 31 (D): CB 42.920 42.920 40.966 1.954 RESID 31 (D): H 9.092 9.092 8.818 0.274 RESID 32 (I): N 127.576 127.576 127.769 -0.193 RESID 32 (I): HA 4.092 4.092 4.142 -0.050 RESID 32 (I): C 174.013 174.013 176.651 -2.638 RESID 32 (I): CA 62.520 62.520 64.525 -2.005 RESID 32 (I): CB 40.750 40.750 38.584 2.166 RESID 32 (I): H 9.362 9.362 8.897 0.465 RESID 33 (V): N 123.498 123.498 117.148 6.350 RESID 33 (V): HA 3.643 3.643 3.869 -0.226 RESID 33 (V): C 176.819 176.819 177.349 -0.530 RESID 33 (V): CA 65.050 65.050 64.349 0.701 RESID 33 (V): CB 31.970 31.970 30.934 1.036 RESID 33 (V): H 8.445 8.445 8.156 0.289 RESID 34 (Q): N 119.897 119.897 118.309 1.588 RESID 34 (Q): HA 3.953 3.953 4.200 -0.247 RESID 34 (Q): C 176.734 176.734 176.356 0.378 RESID 34 (Q): CA 57.540 57.540 57.106 0.434 RESID 34 (Q): CB 29.860 29.860 29.768 0.092 RESID 34 (Q): H 8.650 8.650 7.495 1.155 RESID 35 (H): N 118.090 118.090 118.718 -0.628 RESID 35 (H): HA 4.964 4.964 4.888 0.076 RESID 35 (H): C 173.758 173.758 174.004 -0.246 RESID 35 (H): CA 53.660 53.660 54.660 -1.000 RESID 35 (H): CB 29.190 29.190 30.258 -1.068 RESID 35 (H): H 8.178 8.178 7.881 0.297 RESID 36 (T): N 118.794 118.794 118.879 -0.085 RESID 36 (T): HA 4.142 4.142 4.622 -0.480 RESID 36 (T): CA 62.080 62.080 61.829 0.251 RESID 36 (T): CB 70.180 70.180 68.727 1.453 RESID 36 (T): H 7.468 7.468 8.014 -0.546 RESID 37 (P): HA 4.275 4.275 4.430 -0.155 RESID 37 (P): C 174.970 174.970 176.342 -1.372 RESID 37 (P): CA 62.970 62.970 62.341 0.629 RESID 37 (P): CB 29.430 29.430 31.792 -2.362 RESID 38 (T): N 111.512 111.512 112.521 -1.009 RESID 38 (T): HA 4.298 4.298 4.431 -0.133 RESID 38 (T): C 175.756 175.756 176.341 -0.585 RESID 38 (T): CA 60.700 60.700 61.937 -1.237 RESID 38 (T): CB 71.560 71.560 70.337 1.223 RESID 38 (T): H 8.220 8.220 7.986 0.234 RESID 39 (I): N 119.950 119.950 121.651 -1.701 RESID 39 (I): HA 3.677 3.677 3.867 -0.190 RESID 39 (I): C 177.871 177.871 177.991 -0.120 RESID 39 (I): CA 67.100 67.100 65.505 1.595 RESID 39 (I): CB 38.140 38.140 37.707 0.433 RESID 39 (I): H 8.763 8.763 8.658 0.105 RESID 40 (N): N 116.189 116.189 117.490 -1.301 RESID 40 (N): HA 4.349 4.349 4.487 -0.138 RESID 40 (N): C 178.445 178.445 177.318 1.127 RESID 40 (N): CA 56.330 56.330 56.415 -0.085 RESID 40 (N): CB 37.940 37.940 37.574 0.366 RESID 40 (N): H 8.180 8.180 8.502 -0.322 RESID 41 (E): N 121.970 121.970 120.283 1.687 RESID 41 (E): HA 3.915 3.915 4.067 -0.152 RESID 41 (E): C 180.093 180.093 179.055 1.038 RESID 41 (E): CA 59.590 59.590 58.951 0.639 RESID 41 (E): CB 29.750 29.750 29.189 0.562 RESID 41 (E): H 7.782 7.782 7.538 0.244 RESID 42 (F): N 118.929 118.929 119.576 -0.647 RESID 42 (F): HA 4.170 4.170 4.129 0.041 RESID 42 (F): C 178.488 178.488 177.455 1.033 RESID 42 (F): CA 63.020 63.020 62.160 0.860 RESID 42 (F): CB 39.230 39.230 38.853 0.377 RESID 42 (F): H 8.776 8.776 8.435 0.341 RESID 43 (K): N 118.820 118.820 118.338 0.482 RESID 43 (K): HA 3.795 3.795 4.045 -0.250 RESID 43 (K): C 179.816 179.816 179.340 0.476 RESID 43 (K): CA 61.150 61.150 59.523 1.627 RESID 43 (K): CB 32.240 32.240 31.968 0.272 RESID 43 (K): H 8.775 8.775 8.278 0.497 RESID 44 (T): N 118.754 118.754 117.539 1.215 RESID 44 (T): HA 3.894 3.894 4.118 -0.224 RESID 44 (T): C 175.214 175.214 176.482 -1.268 RESID 44 (T): CA 66.900 66.900 66.594 0.307 RESID 44 (T): CB 68.920 68.920 68.867 0.053 RESID 44 (T): H 7.959 7.959 7.897 0.062 RESID 45 (I): N 122.671 122.671 119.350 3.321 RESID 45 (I): HA 3.807 3.807 3.830 -0.023 RESID 45 (I): C 180.273 180.273 177.885 2.388 RESID 45 (I): CA 66.050 66.050 65.018 1.032 RESID 45 (I): CB 38.750 38.750 37.302 1.448 RESID 45 (I): H 8.100 8.100 7.750 0.350 RESID 46 (I): N 123.392 123.392 121.050 2.342 RESID 46 (I): HA 3.525 3.525 3.949 -0.424 RESID 46 (I): C 178.509 178.509 177.589 0.920 RESID 46 (I): CA 65.810 65.810 64.604 1.206 RESID 46 (I): CB 38.110 38.110 38.029 0.081 RESID 46 (I): H 8.778 8.778 8.046 0.732 RESID 47 (A): N 123.336 123.336 121.298 2.038 RESID 47 (A): HA 4.048 4.048 4.081 -0.033 RESID 47 (A): C 180.114 180.114 179.159 0.955 RESID 47 (A): CA 54.900 54.900 54.837 0.063 RESID 47 (A): CB 18.330 18.330 18.334 -0.004 RESID 47 (A): H 8.232 8.232 7.809 0.423 RESID 48 (N): N 114.090 114.090 115.346 -1.256 RESID 48 (N): HA 4.490 4.490 4.611 -0.121 RESID 48 (N): C 177.776 177.776 177.425 0.351 RESID 48 (N): CA 55.070 55.070 55.570 -0.500 RESID 48 (N): CB 38.670 38.670 39.273 -0.603 RESID 48 (N): H 8.464 8.464 8.079 0.385 RESID 49 (T): N 106.742 106.742 110.896 -4.154 RESID 49 (T): HA 4.471 4.471 4.555 -0.084 RESID 49 (T): C 176.968 176.968 176.159 0.809 RESID 49 (T): CA 62.550 62.550 63.653 -1.103 RESID 49 (T): CB 72.150 72.150 70.042 2.108 RESID 49 (T): H 8.035 8.035 8.060 -0.025 RESID 50 (G): N 112.246 112.246 111.858 0.388 RESID 50 (G): C 174.055 174.055 174.421 -0.366 RESID 50 (G): CA 45.940 45.940 45.395 0.545 RESID 50 (G): H 8.323 8.323 7.764 0.559 RESID 51 (V): N 121.212 121.212 118.447 2.765 RESID 51 (V): HA 3.875 3.875 4.162 -0.287 RESID 51 (V): C 173.120 173.120 175.649 -2.529 RESID 51 (V): CA 61.380 61.380 61.104 0.276 RESID 51 (V): CB 31.890 31.890 33.478 -1.588 RESID 51 (V): H 7.429 7.429 7.410 0.019 RESID 52 (E): N 126.158 126.158 126.110 0.048 RESID 52 (E): HA 4.109 4.109 4.282 -0.173 RESID 52 (E): C 178.190 178.190 176.774 1.416 RESID 52 (E): CA 56.240 56.240 56.483 -0.243 RESID 52 (E): CB 30.190 30.190 30.324 -0.134 RESID 52 (E): H 7.881 7.881 8.445 -0.564 RESID 53 (I): N 125.807 125.807 127.952 -2.145 RESID 53 (I): HA 3.424 3.424 3.841 -0.417 RESID 53 (I): C 177.425 177.425 177.240 0.185 RESID 53 (I): CA 65.780 65.780 63.561 2.219 RESID 53 (I): CB 37.960 37.960 38.026 -0.066 RESID 53 (I): H 8.430 8.430 8.898 -0.468 RESID 54 (N): N 116.588 116.588 117.642 -1.054 RESID 54 (N): HA 4.456 4.456 4.775 -0.319 RESID 54 (N): C 178.807 178.807 177.423 1.384 RESID 54 (N): CA 55.770 55.770 56.498 -0.728 RESID 54 (N): CB 37.140 37.140 38.309 -1.169 RESID 54 (N): H 8.585 8.585 8.527 0.058 RESID 55 (K): N 117.013 117.013 118.078 -1.065 RESID 55 (K): HA 4.102 4.102 4.176 -0.074 RESID 55 (K): C 176.819 176.819 177.352 -0.533 RESID 55 (K): CA 57.560 57.560 58.154 -0.594 RESID 55 (K): CB 32.180 32.180 31.636 0.544 RESID 55 (K): H 7.661 7.661 7.679 -0.018 RESID 56 (L): N 114.768 114.768 118.896 -4.128 RESID 56 (L): HA 3.927 3.927 4.289 -0.362 RESID 56 (L): C 176.702 176.702 176.691 0.011 RESID 56 (L): CA 55.920 55.920 55.809 0.111 RESID 56 (L): CB 42.020 42.020 41.922 0.098 RESID 56 (L): H 7.690 7.690 7.248 0.442 RESID 57 (F): N 114.558 114.558 116.808 -2.250 RESID 57 (F): HA 4.448 4.448 4.685 -0.237 RESID 57 (F): C 176.319 176.319 176.935 -0.616 RESID 57 (F): CA 58.470 58.470 58.961 -0.491 RESID 57 (F): CB 40.700 40.700 39.487 1.213 RESID 57 (F): H 7.032 7.032 7.618 -0.586 RESID 58 (N): N 118.674 118.674 122.532 -3.858 RESID 58 (N): HA 4.486 4.486 4.656 -0.170 RESID 58 (N): CA 51.540 51.540 52.815 -1.274 RESID 58 (N): CB 36.910 36.910 37.441 -0.531 RESID 58 (N): H 8.659 8.659 8.516 0.143 RESID 60 (H): HA 4.562 4.562 4.289 0.273 RESID 60 (H): C 176.309 176.309 173.825 2.484 RESID 60 (H): CA 55.920 55.920 56.478 -0.558 RESID 60 (H): CB 30.890 30.890 29.393 1.497 RESID 61 (G): N 106.925 106.925 105.777 1.148 RESID 61 (G): CA 45.180 45.180 45.219 -0.039 RESID 61 (G): H 7.284 7.284 7.760 -0.476 RESID 63 (K): HA 4.048 4.048 4.056 -0.008 RESID 63 (K): C 177.435 177.435 178.500 -1.065 RESID 63 (K): CA 58.300 58.300 59.108 -0.808 RESID 63 (K): CB 31.160 31.160 32.550 -1.390 RESID 64 (Y): N 119.737 119.737 120.565 -0.828 RESID 64 (Y): HA 3.656 3.656 4.036 -0.380 RESID 64 (Y): C 178.339 178.339 176.838 1.501 RESID 64 (Y): CA 61.610 61.610 61.808 -0.198 RESID 64 (Y): CB 38.900 38.900 38.380 0.520 RESID 64 (Y): H 7.644 7.644 8.049 -0.405 RESID 65 (R): N 118.236 118.236 116.561 1.675 RESID 65 (R): HA 4.210 4.210 4.111 0.099 RESID 65 (R): C 179.816 179.816 177.817 1.999 RESID 65 (R): CA 59.090 59.090 58.597 0.493 RESID 65 (R): CB 30.160 30.160 29.708 0.452 RESID 65 (R): H 7.358 7.358 7.646 -0.288 RESID 66 (E): N 123.063 123.063 119.718 3.345 RESID 66 (E): HA 3.917 3.917 4.160 -0.243 RESID 66 (E): C 178.626 178.626 178.304 0.322 RESID 66 (E): CA 59.450 59.450 58.527 0.923 RESID 66 (E): CB 29.690 29.690 29.663 0.027 RESID 66 (E): H 8.789 8.789 7.802 0.987 RESID 67 (L): N 115.817 115.817 117.337 -1.520 RESID 67 (L): HA 4.130 4.130 4.222 -0.092 RESID 67 (L): C 176.171 176.171 176.489 -0.318 RESID 67 (L): CA 54.750 54.750 55.530 -0.780 RESID 67 (L): CB 42.020 42.020 42.335 -0.315 RESID 67 (L): H 7.907 7.907 8.009 -0.102 RESID 68 (D): N 118.063 118.063 116.013 2.050 RESID 68 (D): HA 4.414 4.414 4.216 0.198 RESID 68 (D): C 177.521 177.521 176.502 1.019 RESID 68 (D): CA 54.400 54.400 54.977 -0.577 RESID 68 (D): CB 39.640 39.640 38.527 1.113 RESID 68 (D): H 7.878 7.878 7.470 0.408 RESID 69 (L): N 115.724 115.724 118.278 -2.554 RESID 69 (L): HA 3.439 3.439 3.724 -0.285 RESID 69 (L): C 177.584 177.584 177.860 -0.276 RESID 69 (L): CA 57.480 57.480 57.610 -0.130 RESID 69 (L): CB 38.700 38.700 40.861 -2.162 RESID 69 (L): H 7.285 7.285 7.779 -0.494 RESID 70 (K): N 119.751 119.751 118.306 1.445 RESID 70 (K): HA 3.961 3.961 3.827 0.134 RESID 70 (K): C 177.903 177.903 178.468 -0.565 RESID 70 (K): CA 59.480 59.480 58.709 0.771 RESID 70 (K): CB 31.980 31.980 31.687 0.293 RESID 70 (K): H 8.601 8.601 7.892 0.709 RESID 71 (N): N 113.386 113.386 116.124 -2.738 RESID 71 (N): HA 4.726 4.726 4.435 0.291 RESID 71 (N): C 176.808 176.808 176.443 0.365 RESID 71 (N): CA 54.370 54.370 55.733 -1.363 RESID 71 (N): CB 39.960 39.960 38.558 1.402 RESID 71 (N): H 6.965 6.965 7.771 -0.806 RESID 72 (K): N 118.475 118.475 117.718 0.757 RESID 72 (K): HA 4.149 4.149 4.153 -0.004 RESID 72 (K): C 178.849 178.849 178.284 0.565 RESID 72 (K): CA 57.920 57.920 58.522 -0.602 RESID 72 (K): CB 34.030 34.030 32.566 1.464 RESID 72 (K): H 8.113 8.113 7.400 0.713 RESID 73 (L): N 120.458 120.458 120.176 0.282 RESID 73 (L): HA 3.599 3.599 4.006 -0.407 RESID 73 (L): C 178.126 178.126 178.524 -0.398 RESID 73 (L): CA 58.830 58.830 57.221 1.609 RESID 73 (L): CB 40.900 40.900 41.718 -0.818 RESID 73 (L): H 8.549 8.549 8.211 0.338 RESID 74 (Q): N 112.719 112.719 114.538 -1.819 RESID 74 (Q): HA 4.178 4.178 4.139 0.039 RESID 74 (Q): C 176.883 176.883 177.181 -0.298 RESID 74 (Q): CA 57.250 57.250 57.985 -0.735 RESID 74 (Q): CB 28.430 28.430 28.236 0.194 RESID 74 (Q): H 7.918 7.918 7.786 0.132 RESID 75 (T): N 108.336 108.336 114.187 -5.851 RESID 75 (T): HA 4.410 4.410 4.472 -0.062 RESID 75 (T): C 174.619 174.619 174.948 -0.329 RESID 75 (T): CA 61.760 61.760 62.498 -0.738 RESID 75 (T): CB 69.950 69.950 70.186 -0.236 RESID 75 (T): H 7.620 7.620 7.501 0.119 RESID 76 (L): N 122.754 122.754 120.377 2.377 RESID 76 (L): HA 4.488 4.488 4.467 0.021 RESID 76 (L): C 177.234 177.234 176.098 1.136 RESID 76 (L): CA 54.190 54.190 54.004 0.186 RESID 76 (L): CB 44.040 44.040 42.116 1.924 RESID 76 (L): H 7.191 7.191 7.815 -0.624 RESID 77 (S): N 119.431 119.431 115.073 4.358 RESID 77 (S): HA 4.465 4.465 4.508 -0.043 RESID 77 (S): C 175.320 175.320 175.784 -0.464 RESID 77 (S): CA 57.360 57.360 57.693 -0.333 RESID 77 (S): CB 65.080 65.080 64.487 0.593 RESID 77 (S): H 9.367 9.367 8.305 1.062 RESID 78 (D): N 122.766 122.766 123.726 -0.960 RESID 78 (D): HA 4.195 4.195 4.383 -0.188 RESID 78 (D): C 178.211 178.211 177.697 0.514 RESID 78 (D): CA 58.470 58.470 58.037 0.433 RESID 78 (D): CB 39.460 39.460 40.892 -1.432 RESID 78 (D): H 9.055 9.055 8.895 0.160 RESID 79 (D): N 117.917 117.917 119.344 -1.427 RESID 79 (D): HA 4.275 4.275 4.410 -0.135 RESID 79 (D): C 179.179 179.179 178.077 1.102 RESID 79 (D): CA 58.000 58.000 57.182 0.818 RESID 79 (D): CB 40.310 40.310 40.755 -0.445 RESID 79 (D): H 8.245 8.245 8.801 -0.556 RESID 80 (E): N 120.229 120.229 119.131 1.098 RESID 80 (E): HA 3.917 3.917 4.322 -0.405 RESID 80 (E): C 180.369 180.369 178.981 1.388 RESID 80 (E): CA 59.300 59.300 58.763 0.537 RESID 80 (E): CB 30.920 30.920 29.749 1.171 RESID 80 (E): H 7.732 7.732 7.783 -0.051 RESID 81 (K): N 120.163 120.163 120.649 -0.486 RESID 81 (K): HA 3.846 3.846 4.299 -0.453 RESID 81 (K): C 177.956 177.956 179.158 -1.202 RESID 81 (K): CA 60.940 60.940 59.679 1.261 RESID 81 (K): CB 33.620 33.620 32.526 1.094 RESID 81 (K): H 8.340 8.340 7.539 0.801 RESID 82 (L): N 117.478 117.478 119.320 -1.842 RESID 82 (L): HA 3.673 3.673 3.678 -0.005 RESID 82 (L): C 178.870 178.870 178.741 0.129 RESID 82 (L): CA 57.770 57.770 58.075 -0.305 RESID 82 (L): CB 41.750 41.750 41.602 0.148 RESID 82 (L): H 8.161 8.161 8.077 0.084 RESID 83 (E): N 119.824 119.824 119.492 0.332 RESID 83 (E): HA 3.740 3.740 3.933 -0.193 RESID 83 (E): C 179.009 179.009 179.326 -0.317 RESID 83 (E): CA 59.480 59.480 59.430 0.050 RESID 83 (E): CB 29.340 29.340 29.483 -0.143 RESID 83 (E): H 7.999 7.999 7.811 0.188 RESID 84 (L): N 119.684 119.684 119.792 -0.108 RESID 84 (L): HA 3.942 3.942 3.949 -0.007 RESID 84 (L): C 179.264 179.264 179.090 0.174 RESID 84 (L): CA 58.090 58.090 57.791 0.299 RESID 84 (L): CB 42.310 42.310 41.877 0.433 RESID 84 (L): H 7.470 7.470 7.778 -0.308 RESID 85 (L): N 119.086 119.086 118.327 0.759 RESID 85 (L): HA 3.384 3.384 3.595 -0.211 RESID 85 (L): C 176.064 176.064 178.993 -2.929 RESID 85 (L): CA 57.860 57.860 57.208 0.652 RESID 85 (L): CB 42.360 42.360 40.872 1.488 RESID 85 (L): H 7.726 7.726 7.651 0.075 RESID 86 (S): N 105.708 105.708 112.337 -6.629 RESID 86 (S): HA 4.283 4.283 4.713 -0.430 RESID 86 (S): C 176.351 176.351 175.765 0.586 RESID 86 (S): CA 60.380 60.380 60.199 0.181 RESID 86 (S): CB 64.400 64.400 63.340 1.060 RESID 86 (S): H 7.617 7.617 7.730 -0.113 RESID 87 (S): N 115.392 115.392 115.689 -0.297 RESID 87 (S): HA 4.345 4.345 4.466 -0.121 RESID 87 (S): C 174.534 174.534 174.273 0.261 RESID 87 (S): CA 59.820 59.820 60.111 -0.291 RESID 87 (S): CB 64.340 64.340 64.055 0.285 RESID 87 (S): H 7.644 7.644 7.744 -0.100 RESID 88 (D): N 120.295 120.295 119.272 1.023 RESID 88 (D): HA 4.604 4.604 4.750 -0.146 RESID 88 (D): C 175.618 175.618 176.058 -0.440 RESID 88 (D): CA 54.010 54.010 54.062 -0.052 RESID 88 (D): CB 41.020 41.020 43.623 -2.603 RESID 88 (D): H 7.104 7.104 7.594 -0.490 RESID 89 (G): N 111.841 111.841 111.981 -0.140 RESID 89 (G): C 176.171 176.171 175.132 1.039 RESID 89 (G): CA 47.680 47.680 46.672 1.008 RESID 89 (G): H 9.325 9.325 8.751 0.574 RESID 90 (M): N 117.877 117.877 117.071 0.806 RESID 90 (M): HA 4.075 4.075 4.553 -0.478 RESID 90 (M): C 178.456 178.456 176.747 1.709 RESID 90 (M): CA 56.400 56.400 54.991 1.409 RESID 90 (M): CB 30.540 30.540 32.533 -1.993 RESID 90 (M): H 8.593 8.593 7.729 0.864 RESID 91 (L): N 118.027 118.027 117.776 0.251 RESID 91 (L): HA 4.279 4.279 4.259 0.020 RESID 91 (L): C 176.298 176.298 176.771 -0.473 RESID 91 (L): CA 55.460 55.460 56.133 -0.673 RESID 91 (L): CB 43.130 43.130 42.458 0.673 RESID 91 (L): H 8.224 8.224 7.508 0.716 RESID 92 (V): N 120.960 120.960 116.969 3.991 RESID 92 (V): HA 4.001 4.001 4.359 -0.358 RESID 92 (V): C 175.990 175.990 176.479 -0.489 RESID 92 (V): CA 61.150 61.150 60.068 1.082 RESID 92 (V): CB 32.270 32.270 32.392 -0.123 RESID 92 (V): H 7.093 7.093 7.110 -0.017 RESID 93 (K): N 130.687 130.687 123.687 7.000 RESID 93 (K): HA 3.706 3.706 4.198 -0.492 RESID 93 (K): C 171.855 171.855 177.169 -5.314 RESID 93 (K): CA 57.920 57.920 55.883 2.037 RESID 93 (K): CB 32.800 32.800 32.123 0.677 RESID 93 (K): H 8.442 8.442 8.273 0.169 RESID 94 (R): N 115.791 115.791 122.305 -6.514 RESID 94 (R): H 7.676 7.676 8.761 -1.085 RESID 95 (P): C 175.108 175.108 175.335 -0.227 RESID 96 (L): N 128.494 128.494 126.150 2.344 RESID 96 (L): HA 4.981 4.981 5.545 -0.564 RESID 96 (L): C 173.216 173.216 174.177 -0.961 RESID 96 (L): CA 54.870 54.870 53.579 1.291 RESID 96 (L): CB 43.660 43.660 46.899 -3.239 RESID 96 (L): H 8.246 8.246 8.461 -0.215 RESID 97 (A): N 131.035 131.035 126.728 4.307 RESID 97 (A): HA 5.870 5.870 5.299 0.571 RESID 97 (A): C 174.938 174.938 174.883 0.055 RESID 97 (A): CA 49.850 49.850 51.422 -1.572 RESID 97 (A): CB 20.070 20.070 22.104 -2.034 RESID 97 (A): H 8.839 8.839 8.951 -0.112 RESID 98 (V): N 119.830 119.830 124.973 -5.143 RESID 98 (V): HA 5.556 5.556 5.082 0.474 RESID 98 (V): C 173.896 173.896 173.614 0.282 RESID 98 (V): CA 59.270 59.270 60.498 -1.228 RESID 98 (V): CB 35.970 35.970 36.443 -0.473 RESID 98 (V): H 8.824 8.824 8.792 0.032 RESID 99 (M): N 127.537 127.537 125.193 2.344 RESID 99 (M): HA 4.430 4.430 5.033 -0.603 RESID 99 (M): CA 56.710 56.710 53.484 3.226 RESID 99 (M): CB 31.050 31.050 36.630 -5.580 RESID 99 (M): H 8.873 8.873 8.814 0.059 RESID 100 (G): C 173.024 173.024 173.374 -0.350 RESID 100 (G): CA 47.970 47.970 46.250 1.720 RESID 101 (D): N 124.308 124.308 117.142 7.166 RESID 101 (D): HA 4.199 4.199 4.725 -0.526 RESID 101 (D): C 175.172 175.172 175.995 -0.823 RESID 101 (D): CA 53.310 53.310 54.556 -1.246 RESID 101 (D): CB 40.170 40.170 42.182 -2.012 RESID 101 (D): H 8.257 8.257 8.089 0.168 RESID 102 (K): N 121.002 121.002 117.773 3.229 RESID 102 (K): HA 4.406 4.406 4.697 -0.291 RESID 102 (K): C 174.257 174.257 174.467 -0.210 RESID 102 (K): CA 55.370 55.370 54.826 0.544 RESID 102 (K): CB 36.230 36.230 35.797 0.433 RESID 102 (K): H 8.108 8.108 7.929 0.179 RESID 103 (I): N 118.488 118.488 119.658 -1.170 RESID 103 (I): HA 5.859 5.859 5.347 0.512 RESID 103 (I): C 173.652 173.652 174.347 -0.695 RESID 103 (I): CA 58.620 58.620 59.943 -1.323 RESID 103 (I): CB 42.250 42.250 42.271 -0.021 RESID 103 (I): H 8.038 8.038 8.229 -0.191 RESID 104 (T): N 115.441 115.441 118.956 -3.515 RESID 104 (T): HA 4.524 4.524 4.792 -0.268 RESID 104 (T): C 173.503 173.503 173.215 0.288 RESID 104 (T): CA 60.660 60.660 60.863 -0.203 RESID 104 (T): CB 72.460 72.460 71.817 0.644 RESID 104 (T): H 9.360 9.360 9.210 0.150 RESID 105 (L): N 123.352 123.352 127.184 -3.832 RESID 105 (L): HA 5.023 5.023 5.026 -0.003 RESID 105 (L): C 178.860 178.860 177.686 1.174 RESID 105 (L): CA 53.040 53.040 54.055 -1.015 RESID 105 (L): CB 44.290 44.290 44.402 -0.112 RESID 105 (L): H 8.857 8.857 8.659 0.198 RESID 106 (G): N 108.363 108.363 111.463 -3.100 RESID 106 (G): C 172.100 172.100 173.902 -1.802 RESID 106 (G): CA 44.870 44.870 44.898 -0.028 RESID 106 (G): H 8.241 8.241 8.362 -0.121 RESID 107 (F): HA 4.688 4.688 4.883 -0.195 RESID 107 (F): CA 58.000 58.000 56.793 1.207 RESID 107 (F): CB 41.620 41.620 38.757 2.863 RESID 108 (K): N 129.677 129.677 128.397 1.280 RESID 108 (K): HA 3.902 3.902 4.127 -0.225 RESID 108 (K): CA 54.650 54.650 54.928 -0.278 RESID 108 (K): CB 34.130 34.130 33.635 0.495 RESID 108 (K): H 7.351 7.351 7.379 -0.028 RESID 109 (E): HA 2.960 2.960 3.598 -0.638 RESID 109 (E): C 177.255 177.255 177.547 -0.292 RESID 109 (E): CA 60.840 60.840 59.532 1.308 RESID 109 (E): CB 29.300 29.300 29.473 -0.173 RESID 110 (D): N 115.831 115.831 119.060 -3.229 RESID 110 (D): HA 4.157 4.157 4.285 -0.128 RESID 110 (D): C 178.456 178.456 178.470 -0.014 RESID 110 (D): CA 56.910 56.910 57.393 -0.483 RESID 110 (D): CB 39.210 39.210 40.343 -1.133 RESID 110 (D): H 8.654 8.654 8.163 0.491 RESID 111 (Q): N 119.458 119.458 117.347 2.111 RESID 111 (Q): HA 4.081 4.081 3.921 0.160 RESID 111 (Q): C 179.189 179.189 178.462 0.727 RESID 111 (Q): CA 58.140 58.140 58.569 -0.429 RESID 111 (Q): CB 28.850 28.850 28.086 0.764 RESID 111 (Q): H 6.993 6.993 8.268 -1.275 RESID 112 (Y): N 124.973 124.973 118.769 6.204 RESID 112 (Y): HA 3.927 3.927 4.222 -0.295 RESID 112 (Y): C 178.254 178.254 177.997 0.257 RESID 112 (Y): CA 62.690 62.690 60.205 2.485 RESID 112 (Y): CB 36.660 36.660 37.769 -1.109 RESID 112 (Y): H 8.289 8.289 7.721 0.568 RESID 113 (K): N 118.329 118.329 118.524 -0.195 RESID 113 (K): HA 3.913 3.913 4.082 -0.169 RESID 113 (K): C 178.296 178.296 178.417 -0.121 RESID 113 (K): CA 60.080 60.080 58.435 1.645 RESID 113 (K): CB 32.810 32.810 31.744 1.065 RESID 113 (K): H 8.310 8.310 7.868 0.442 RESID 114 (E): N 115.605 115.605 118.575 -2.970 RESID 114 (E): HA 3.896 3.896 4.174 -0.278 RESID 114 (E): C 177.308 177.308 178.175 -0.867 RESID 114 (E): CA 58.310 58.310 58.614 -0.304 RESID 114 (E): CB 30.140 30.140 29.575 0.565 RESID 114 (E): H 7.603 7.603 7.790 -0.187 RESID 115 (T): N 112.256 112.256 113.550 -1.294 RESID 115 (T): HA 3.666 3.666 4.172 -0.506 RESID 115 (T): C 174.672 174.672 174.790 -0.118 RESID 115 (T): CA 65.710 65.710 64.733 0.977 RESID 115 (T): CB 68.700 68.700 69.061 -0.361 RESID 115 (T): H 7.591 7.591 7.921 -0.330 RESID 116 (W): N 116.495 116.495 119.067 -2.572 RESID 116 (W): HA 5.303 5.303 4.550 0.753 RESID 116 (W): C 176.553 176.553 176.760 -0.207 RESID 116 (W): CA 55.620 55.620 57.532 -1.912 RESID 116 (W): CB 31.430 31.430 30.059 1.371 RESID 116 (W): H 7.661 7.661 7.422 0.239 RESID 117 (L): N 116.588 116.588 117.697 -1.109 RESID 117 (L): HA 4.602 4.602 4.244 0.358 RESID 117 (L): C 175.788 175.788 176.684 -0.896 RESID 117 (L): CA 53.860 53.860 54.867 -1.007 RESID 117 (L): CB 40.880 40.880 42.134 -1.254 RESID 117 (L): H 6.922 6.922 7.673 -0.751 N HA C CA CB H RESID 3 (K): 0.522 0.236 -2.325 1.749 2.215 0.102 RESID 4 (F): 0.927 0.132 -1.192 0.458 3.305 0.341 RESID 5 (Y): -2.582 -0.134 1.238 0.318 -0.534 0.866 RESID 6 (Q): -4.856 -0.716 -1.847 0.159 -2.341 0.422 RESID 7 (Y): -4.813 -0.407 ----- -1.095 2.447 -1.518 RESID 12 (T): ----- -0.168 0.098 0.365 0.229 ----- RESID 13 (C): -1.881 0.028 -1.603 1.239 6.340 -0.021 RESID 14 (K): -0.546 -0.091 0.076 0.649 0.249 0.215 RESID 15 (K): -0.471 -0.354 -0.967 0.145 0.635 0.211 RESID 16 (A): 1.912 -1.000 -1.263 -0.413 1.129 -0.929 RESID 17 (A): -0.458 0.290 -0.566 0.349 -0.305 0.308 RESID 18 (K): -3.434 -0.035 0.164 -0.004 0.004 -0.016 RESID 19 (F): 0.359 -0.041 -1.114 0.178 0.195 -0.300 RESID 20 (L): 0.177 0.225 1.253 0.490 -0.736 -0.022 RESID 21 (D): -0.728 0.056 1.861 0.305 -0.614 0.871 RESID 22 (E): 3.893 -0.273 0.061 0.373 -0.952 0.615 RESID 23 (Y): -1.719 -0.130 -0.057 0.754 0.355 -0.202 RESID 24 (G): 3.171 ----- -0.001 2.037 ----- 0.339 RESID 25 (V): 2.515 -0.073 0.252 -0.430 -0.060 0.561 RESID 26 (S): -0.553 0.005 -0.050 0.399 2.238 0.053 RESID 27 (Y): -1.599 -0.051 -2.883 1.120 0.377 0.151 RESID 28 (E): 2.033 0.008 ----- -0.517 0.115 0.154 RESID 29 (P): ----- 0.561 1.213 -1.200 0.874 ----- RESID 30 (I): 7.489 -0.180 0.786 1.460 1.651 0.570 RESID 31 (D): 1.662 -0.245 -0.946 -1.559 1.954 0.274 RESID 32 (I): -0.193 -0.050 -2.638 -2.005 2.166 0.465 RESID 33 (V): 6.350 -0.226 -0.530 0.701 1.036 0.289 RESID 34 (Q): 1.588 -0.247 0.378 0.434 0.092 1.155 RESID 35 (H): -0.628 0.076 -0.246 -1.000 -1.068 0.297 RESID 36 (T): -0.085 -0.480 ----- 0.251 1.453 -0.546 RESID 37 (P): ----- -0.155 -1.372 0.629 -2.362 ----- RESID 38 (T): -1.009 -0.133 -0.585 -1.237 1.223 0.234 RESID 39 (I): -1.701 -0.190 -0.120 1.595 0.433 0.105 RESID 40 (N): -1.301 -0.138 1.127 -0.085 0.366 -0.322 RESID 41 (E): 1.687 -0.152 1.038 0.639 0.562 0.244 RESID 42 (F): -0.647 0.041 1.033 0.860 0.377 0.341 RESID 43 (K): 0.482 -0.250 0.476 1.627 0.272 0.497 RESID 44 (T): 1.215 -0.224 -1.268 0.307 0.053 0.062 RESID 45 (I): 3.321 -0.023 2.388 1.032 1.448 0.350 RESID 46 (I): 2.342 -0.424 0.920 1.206 0.081 0.732 RESID 47 (A): 2.038 -0.033 0.955 0.063 -0.004 0.423 RESID 48 (N): -1.256 -0.121 0.351 -0.500 -0.603 0.385 RESID 49 (T): -4.154 -0.084 0.809 -1.103 2.108 -0.025 RESID 50 (G): 0.388 ----- -0.366 0.545 ----- 0.559 RESID 51 (V): 2.765 -0.287 -2.529 0.276 -1.588 0.019 RESID 52 (E): 0.048 -0.173 1.416 -0.243 -0.134 -0.564 RESID 53 (I): -2.145 -0.417 0.185 2.219 -0.066 -0.468 RESID 54 (N): -1.054 -0.319 1.384 -0.728 -1.169 0.058 RESID 55 (K): -1.065 -0.074 -0.533 -0.594 0.544 -0.018 RESID 56 (L): -4.128 -0.362 0.011 0.111 0.098 0.442 RESID 57 (F): -2.250 -0.237 -0.616 -0.491 1.213 -0.586 RESID 58 (N): -3.858 -0.170 ----- -1.274 -0.531 0.143 RESID 60 (H): ----- 0.273 2.484 -0.558 1.497 ----- RESID 61 (G): 1.148 ----- ----- -0.039 ----- -0.476 RESID 63 (K): ----- -0.008 -1.065 -0.808 -1.390 ----- RESID 64 (Y): -0.828 -0.380 1.501 -0.198 0.520 -0.405 RESID 65 (R): 1.675 0.099 1.999 0.493 0.452 -0.288 RESID 66 (E): 3.345 -0.243 0.322 0.923 0.027 0.987 RESID 67 (L): -1.520 -0.092 -0.318 -0.780 -0.315 -0.102 RESID 68 (D): 2.050 0.198 1.019 -0.577 1.113 0.408 RESID 69 (L): -2.554 -0.285 -0.276 -0.130 -2.162 -0.494 RESID 70 (K): 1.445 0.134 -0.565 0.771 0.293 0.709 RESID 71 (N): -2.738 0.291 0.365 -1.363 1.402 -0.806 RESID 72 (K): 0.757 -0.004 0.565 -0.602 1.464 0.713 RESID 73 (L): 0.282 -0.407 -0.398 1.609 -0.818 0.338 RESID 74 (Q): -1.819 0.039 -0.298 -0.735 0.194 0.132 RESID 75 (T): -5.851 -0.062 -0.329 -0.738 -0.236 0.119 RESID 76 (L): 2.377 0.021 1.136 0.186 1.924 -0.624 RESID 77 (S): 4.358 -0.043 -0.464 -0.333 0.593 1.062 RESID 78 (D): -0.960 -0.188 0.514 0.433 -1.432 0.160 RESID 79 (D): -1.427 -0.135 1.102 0.818 -0.445 -0.556 RESID 80 (E): 1.098 -0.405 1.388 0.537 1.171 -0.051 RESID 81 (K): -0.486 -0.453 -1.202 1.261 1.094 0.801 RESID 82 (L): -1.842 -0.005 0.129 -0.305 0.148 0.084 RESID 83 (E): 0.332 -0.193 -0.317 0.050 -0.143 0.188 RESID 84 (L): -0.108 -0.007 0.174 0.299 0.433 -0.308 RESID 85 (L): 0.759 -0.211 -2.929 0.652 1.488 0.075 RESID 86 (S): -6.629 -0.430 0.586 0.181 1.060 -0.113 RESID 87 (S): -0.297 -0.121 0.261 -0.291 0.285 -0.100 RESID 88 (D): 1.023 -0.146 -0.440 -0.052 -2.603 -0.490 RESID 89 (G): -0.140 ----- 1.039 1.008 ----- 0.574 RESID 90 (M): 0.806 -0.478 1.709 1.409 -1.993 0.864 RESID 91 (L): 0.251 0.020 -0.473 -0.673 0.673 0.716 RESID 92 (V): 3.991 -0.358 -0.489 1.082 -0.123 -0.017 RESID 93 (K): 7.000 -0.492 -5.314 2.037 0.677 0.169 RESID 94 (R): -6.514 ----- ----- ----- ----- -1.085 RESID 95 (P): ----- ----- -0.227 ----- ----- ----- RESID 96 (L): 2.344 -0.564 -0.961 1.291 -3.239 -0.215 RESID 97 (A): 4.307 0.571 0.055 -1.572 -2.034 -0.112 RESID 98 (V): -5.143 0.474 0.282 -1.228 -0.473 0.032 RESID 99 (M): 2.344 -0.603 ----- 3.226 -5.580 0.059 RESID 100 (G): ----- ----- -0.350 1.720 ----- ----- RESID 101 (D): 7.166 -0.526 -0.823 -1.246 -2.012 0.168 RESID 102 (K): 3.229 -0.291 -0.210 0.544 0.433 0.179 RESID 103 (I): -1.170 0.512 -0.695 -1.323 -0.021 -0.191 RESID 104 (T): -3.515 -0.268 0.288 -0.203 0.644 0.150 RESID 105 (L): -3.832 -0.003 1.174 -1.015 -0.112 0.198 RESID 106 (G): -3.100 ----- -1.802 -0.028 ----- -0.121 RESID 107 (F): ----- -0.195 ----- 1.207 2.863 ----- RESID 108 (K): 1.280 -0.225 ----- -0.278 0.495 -0.028 RESID 109 (E): ----- -0.638 -0.292 1.308 -0.173 ----- RESID 110 (D): -3.229 -0.128 -0.014 -0.483 -1.133 0.491 RESID 111 (Q): 2.111 0.160 0.727 -0.429 0.764 -1.275 RESID 112 (Y): 6.204 -0.295 0.257 2.485 -1.109 0.568 RESID 113 (K): -0.195 -0.169 -0.121 1.645 1.065 0.442 RESID 114 (E): -2.970 -0.278 -0.867 -0.304 0.565 -0.187 RESID 115 (T): -1.294 -0.506 -0.118 0.977 -0.361 -0.330 RESID 116 (W): -2.572 0.753 -0.207 -1.912 1.371 0.239 RESID 117 (L): -1.109 0.358 -0.896 -1.007 -1.254 -0.751 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 101 Average Difference: 0.004 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 114 Average Difference: 0.108 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 101 Average Difference: 0.095 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 108 Average Difference: -0.187 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 102 Average Difference: -0.233 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 101 Average Difference: -0.081 +/- 0.490 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.129 2.219 RESID 2 (I): HA 3.576 3.576 4.012 -0.436 RESID 2 (I): C 175.884 175.884 175.929 -0.045 RESID 2 (I): CA 62.790 62.790 61.689 1.101 RESID 2 (I): CB 40.400 40.400 37.819 2.581 RESID 2 (I): H 7.539 7.539 8.222 -0.683 RESID 3 (K): N 128.600 128.600 127.582 1.018 RESID 3 (K): HA 4.335 4.335 4.158 0.177 RESID 3 (K): C 173.322 173.322 175.788 -2.466 RESID 3 (K): CA 56.630 56.630 54.487 2.143 RESID 3 (K): CB 32.800 32.800 30.609 2.191 RESID 3 (K): H 8.524 8.524 8.628 -0.104 RESID 4 (F): N 128.560 128.560 127.725 0.835 RESID 4 (F): HA 4.835 4.835 4.731 0.104 RESID 4 (F): C 172.546 172.546 173.878 -1.332 RESID 4 (F): CA 56.570 56.570 55.929 0.641 RESID 4 (F): CB 42.600 42.600 38.862 3.738 RESID 4 (F): H 8.412 8.412 8.116 0.296 RESID 5 (Y): N 125.785 125.785 127.139 -1.354 RESID 5 (Y): HA 5.126 5.126 5.082 0.044 RESID 5 (Y): C 175.852 175.852 175.175 0.677 RESID 5 (Y): CA 57.980 57.980 58.038 -0.058 RESID 5 (Y): CB 38.550 38.550 39.326 -0.776 RESID 5 (Y): H 9.313 9.313 8.542 0.771 RESID 6 (Q): N 117.436 117.436 119.677 -2.241 RESID 6 (Q): HA 4.622 4.622 4.768 -0.146 RESID 6 (Q): C 171.951 171.951 173.745 -1.794 RESID 6 (Q): CA 53.430 53.430 54.386 -0.956 RESID 6 (Q): CB 30.490 30.490 32.022 -1.532 RESID 6 (Q): H 9.110 9.110 8.662 0.448 RESID 7 (Y): N 116.309 116.309 121.076 -4.767 RESID 7 (Y): HA 4.953 4.953 4.953 0.000 RESID 7 (Y): CA 56.130 56.130 58.108 -1.978 RESID 7 (Y): CB 42.860 42.860 39.159 3.701 RESID 7 (Y): H 7.075 7.075 8.790 -1.715 RESID 12 (T): HA 3.868 3.868 4.419 -0.551 RESID 12 (T): C 176.203 176.203 176.093 0.110 RESID 12 (T): CA 65.930 65.930 66.040 -0.110 RESID 12 (T): CB 68.630 68.630 69.654 -1.024 RESID 13 (C): N 116.721 116.721 122.118 -5.397 RESID 13 (C): HA 4.231 4.231 4.452 -0.221 RESID 13 (C): C 174.938 174.938 176.368 -1.430 RESID 13 (C): CA 63.790 63.790 63.691 0.099 RESID 13 (C): CB 33.590 33.590 27.719 5.871 RESID 13 (C): H 8.441 8.441 7.934 0.507 RESID 14 (K): N 119.429 119.429 119.083 0.346 RESID 14 (K): HA 4.037 4.037 4.015 0.022 RESID 14 (K): C 179.370 179.370 179.203 0.167 RESID 14 (K): CA 59.150 59.150 59.104 0.046 RESID 14 (K): CB 32.270 32.270 31.803 0.467 RESID 14 (K): H 7.805 7.805 8.149 -0.344 RESID 15 (K): N 119.379 119.379 119.463 -0.084 RESID 15 (K): HA 3.677 3.677 4.205 -0.528 RESID 15 (K): C 177.999 177.999 179.027 -1.028 RESID 15 (K): CA 59.270 59.270 59.211 0.059 RESID 15 (K): CB 32.630 32.630 32.322 0.308 RESID 15 (K): H 7.612 7.612 7.578 0.034 RESID 16 (A): N 122.940 122.940 121.726 1.214 RESID 16 (A): HA 2.906 2.906 4.198 -1.292 RESID 16 (A): C 177.999 177.999 179.208 -1.209 RESID 16 (A): CA 54.370 54.370 54.881 -0.511 RESID 16 (A): CB 19.270 19.270 18.121 1.149 RESID 16 (A): H 7.346 7.346 8.291 -0.945 RESID 17 (A): N 120.093 120.093 120.601 -0.508 RESID 17 (A): HA 2.965 2.965 2.806 0.159 RESID 17 (A): C 178.466 178.466 178.781 -0.315 RESID 17 (A): CA 54.870 54.870 54.443 0.427 RESID 17 (A): CB 17.270 17.270 18.033 -0.763 RESID 17 (A): H 7.959 7.959 8.011 -0.052 RESID 18 (K): N 115.894 115.894 119.815 -3.921 RESID 18 (K): HA 3.965 3.965 4.045 -0.080 RESID 18 (K): C 178.647 178.647 178.514 0.133 RESID 18 (K): CA 58.910 58.910 58.821 0.089 RESID 18 (K): CB 32.180 32.180 32.137 0.043 RESID 18 (K): H 7.565 7.565 7.757 -0.192 RESID 19 (F): N 120.854 120.854 120.217 0.637 RESID 19 (F): HA 4.239 4.239 4.341 -0.102 RESID 19 (F): C 176.925 176.925 177.408 -0.483 RESID 19 (F): CA 61.730 61.730 61.677 0.053 RESID 19 (F): CB 39.140 39.140 39.220 -0.080 RESID 19 (F): H 7.496 7.496 7.829 -0.333 RESID 20 (L): N 118.913 118.913 118.972 -0.059 RESID 20 (L): HA 3.898 3.898 3.656 0.242 RESID 20 (L): C 179.657 179.657 178.353 1.304 RESID 20 (L): CA 58.330 58.330 57.803 0.527 RESID 20 (L): CB 40.460 40.460 41.198 -0.738 RESID 20 (L): H 8.012 8.012 7.848 0.164 RESID 21 (D): N 118.448 118.448 118.334 0.114 RESID 21 (D): HA 4.456 4.456 4.404 0.052 RESID 21 (D): C 180.358 180.358 178.529 1.829 RESID 21 (D): CA 57.680 57.680 57.379 0.301 RESID 21 (D): CB 40.520 40.520 41.029 -0.509 RESID 21 (D): H 8.814 8.814 8.082 0.732 RESID 22 (E): N 122.661 122.661 119.173 3.488 RESID 22 (E): HA 3.742 3.742 4.013 -0.271 RESID 22 (E): C 178.371 178.371 178.184 0.187 RESID 22 (E): CA 59.240 59.240 58.805 0.435 RESID 22 (E): CB 28.780 28.780 29.680 -0.900 RESID 22 (E): H 8.544 8.544 7.777 0.767 RESID 23 (Y): N 114.768 114.768 116.405 -1.637 RESID 23 (Y): HA 4.250 4.250 4.348 -0.098 RESID 23 (Y): C 175.724 175.724 176.016 -0.292 RESID 23 (Y): CA 59.070 59.070 58.532 0.537 RESID 23 (Y): CB 39.020 39.020 38.737 0.283 RESID 23 (Y): H 7.522 7.522 7.849 -0.327 RESID 24 (G): N 110.449 110.449 108.032 2.417 RESID 24 (G): C 174.534 174.534 174.520 0.014 RESID 24 (G): CA 47.120 47.120 45.302 1.818 RESID 24 (G): H 7.792 7.792 7.549 0.243 RESID 25 (V): N 122.714 122.714 120.910 1.804 RESID 25 (V): HA 3.959 3.959 4.029 -0.070 RESID 25 (V): C 176.266 176.266 175.828 0.438 RESID 25 (V): CA 62.000 62.000 62.538 -0.538 RESID 25 (V): CB 32.480 32.480 32.350 0.130 RESID 25 (V): H 8.393 8.393 7.823 0.570 RESID 26 (S): N 123.498 123.498 123.070 0.428 RESID 26 (S): HA 4.351 4.351 4.404 -0.053 RESID 26 (S): C 173.513 173.513 173.396 0.117 RESID 26 (S): CA 59.040 59.040 59.217 -0.177 RESID 26 (S): CB 63.530 63.530 63.563 -0.033 RESID 26 (S): H 8.559 8.559 8.642 -0.083 RESID 27 (Y): N 119.756 119.756 119.852 -0.096 RESID 27 (Y): HA 4.983 4.983 5.105 -0.122 RESID 27 (Y): C 172.355 172.355 174.041 -1.686 RESID 27 (Y): CA 55.750 55.750 55.191 0.559 RESID 27 (Y): CB 40.730 40.730 41.554 -0.824 RESID 27 (Y): H 7.838 7.838 7.834 0.004 RESID 28 (E): N 123.126 123.126 119.562 3.564 RESID 28 (E): HA 4.728 4.728 4.725 0.003 RESID 28 (E): CA 51.420 51.420 52.386 -0.966 RESID 28 (E): CB 31.790 31.790 31.940 -0.150 RESID 28 (E): H 9.006 9.006 8.706 0.300 RESID 29 (P): HA 5.619 5.619 4.960 0.659 RESID 29 (P): C 177.276 177.276 176.268 1.008 RESID 29 (P): CA 61.820 61.820 63.233 -1.413 RESID 29 (P): CB 31.890 31.890 31.292 0.598 RESID 30 (I): N 127.043 127.043 119.915 7.128 RESID 30 (I): HA 4.104 4.104 4.485 -0.381 RESID 30 (I): C 174.948 174.948 174.110 0.838 RESID 30 (I): CA 60.360 60.360 58.400 1.960 RESID 30 (I): CB 42.210 42.210 41.417 0.793 RESID 30 (I): H 9.148 9.148 8.193 0.955 RESID 31 (D): N 128.946 128.946 120.862 8.084 RESID 31 (D): HA 4.892 4.892 5.612 -0.720 RESID 31 (D): C 176.373 176.373 177.180 -0.807 RESID 31 (D): CA 54.600 54.600 55.172 -0.573 RESID 31 (D): CB 42.920 42.920 42.362 0.558 RESID 31 (D): H 9.092 9.092 8.798 0.294 RESID 32 (I): N 127.576 127.576 126.949 0.627 RESID 32 (I): HA 4.092 4.092 4.083 0.009 RESID 32 (I): C 174.013 174.013 176.503 -2.490 RESID 32 (I): CA 62.520 62.520 63.608 -1.088 RESID 32 (I): CB 40.750 40.750 38.611 2.139 RESID 32 (I): H 9.362 9.362 8.855 0.507 RESID 33 (V): N 123.498 123.498 118.296 5.202 RESID 33 (V): HA 3.643 3.643 3.745 -0.102 RESID 33 (V): C 176.819 176.819 177.840 -1.021 RESID 33 (V): CA 65.050 65.050 64.461 0.589 RESID 33 (V): CB 31.970 31.970 31.096 0.874 RESID 33 (V): H 8.445 8.445 8.062 0.383 RESID 34 (Q): N 119.897 119.897 118.029 1.868 RESID 34 (Q): HA 3.953 3.953 4.154 -0.201 RESID 34 (Q): C 176.734 176.734 176.435 0.299 RESID 34 (Q): CA 57.540 57.540 57.549 -0.009 RESID 34 (Q): CB 29.860 29.860 29.203 0.656 RESID 34 (Q): H 8.650 8.650 8.354 0.296 RESID 35 (H): N 118.090 118.090 117.115 0.975 RESID 35 (H): HA 4.964 4.964 4.963 0.001 RESID 35 (H): C 173.758 173.758 173.929 -0.171 RESID 35 (H): CA 53.660 53.660 54.987 -1.327 RESID 35 (H): CB 29.190 29.190 30.905 -1.715 RESID 35 (H): H 8.178 8.178 7.790 0.388 RESID 36 (T): N 118.794 118.794 118.346 0.448 RESID 36 (T): HA 4.142 4.142 4.307 -0.165 RESID 36 (T): CA 62.080 62.080 62.846 -0.766 RESID 36 (T): CB 70.180 70.180 68.905 1.275 RESID 36 (T): H 7.468 7.468 7.568 -0.100 RESID 37 (P): HA 4.275 4.275 4.466 -0.191 RESID 37 (P): C 174.970 174.970 176.177 -1.207 RESID 37 (P): CA 62.970 62.970 61.853 1.117 RESID 37 (P): CB 29.430 29.430 32.034 -2.604 RESID 38 (T): N 111.512 111.512 111.305 0.207 RESID 38 (T): HA 4.298 4.298 4.395 -0.097 RESID 38 (T): C 175.756 175.756 176.460 -0.704 RESID 38 (T): CA 60.700 60.700 61.773 -1.073 RESID 38 (T): CB 71.560 71.560 70.156 1.404 RESID 38 (T): H 8.220 8.220 7.983 0.237 RESID 39 (I): N 119.950 119.950 120.901 -0.951 RESID 39 (I): HA 3.677 3.677 3.875 -0.198 RESID 39 (I): C 177.871 177.871 178.281 -0.410 RESID 39 (I): CA 67.100 67.100 65.352 1.748 RESID 39 (I): CB 38.140 38.140 37.791 0.349 RESID 39 (I): H 8.763 8.763 8.507 0.256 RESID 40 (N): N 116.189 116.189 117.190 -1.001 RESID 40 (N): HA 4.349 4.349 4.464 -0.115 RESID 40 (N): C 178.445 178.445 177.564 0.881 RESID 40 (N): CA 56.330 56.330 56.157 0.173 RESID 40 (N): CB 37.940 37.940 37.957 -0.017 RESID 40 (N): H 8.180 8.180 8.174 0.006 RESID 41 (E): N 121.970 121.970 120.212 1.758 RESID 41 (E): HA 3.915 3.915 4.043 -0.128 RESID 41 (E): C 180.093 180.093 179.048 1.045 RESID 41 (E): CA 59.590 59.590 58.996 0.594 RESID 41 (E): CB 29.750 29.750 29.119 0.631 RESID 41 (E): H 7.782 7.782 7.874 -0.092 RESID 42 (F): N 118.929 118.929 119.715 -0.786 RESID 42 (F): HA 4.170 4.170 4.154 0.016 RESID 42 (F): C 178.488 178.488 177.447 1.041 RESID 42 (F): CA 63.020 63.020 61.999 1.021 RESID 42 (F): CB 39.230 39.230 38.783 0.446 RESID 42 (F): H 8.776 8.776 8.445 0.331 RESID 43 (K): N 118.820 118.820 118.310 0.510 RESID 43 (K): HA 3.795 3.795 4.014 -0.219 RESID 43 (K): C 179.816 179.816 179.183 0.633 RESID 43 (K): CA 61.150 61.150 59.550 1.600 RESID 43 (K): CB 32.240 32.240 31.895 0.345 RESID 43 (K): H 8.775 8.775 8.208 0.567 RESID 44 (T): N 118.754 118.754 117.048 1.706 RESID 44 (T): HA 3.894 3.894 4.046 -0.152 RESID 44 (T): C 175.214 175.214 176.381 -1.167 RESID 44 (T): CA 66.900 66.900 67.640 -0.740 RESID 44 (T): CB 68.920 68.920 68.776 0.144 RESID 44 (T): H 7.959 7.959 7.866 0.093 RESID 45 (I): N 122.671 122.671 119.487 3.184 RESID 45 (I): HA 3.807 3.807 3.817 -0.010 RESID 45 (I): C 180.273 180.273 177.634 2.639 RESID 45 (I): CA 66.050 66.050 64.829 1.220 RESID 45 (I): CB 38.750 38.750 37.371 1.379 RESID 45 (I): H 8.100 8.100 7.697 0.403 RESID 46 (I): N 123.392 123.392 121.494 1.898 RESID 46 (I): HA 3.525 3.525 3.879 -0.354 RESID 46 (I): C 178.509 178.509 178.481 0.028 RESID 46 (I): CA 65.810 65.810 65.085 0.725 RESID 46 (I): CB 38.110 38.110 37.894 0.216 RESID 46 (I): H 8.778 8.778 8.168 0.610 RESID 47 (A): N 123.336 123.336 121.817 1.519 RESID 47 (A): HA 4.048 4.048 4.110 -0.062 RESID 47 (A): C 180.114 180.114 178.968 1.146 RESID 47 (A): CA 54.900 54.900 54.846 0.054 RESID 47 (A): CB 18.330 18.330 18.217 0.113 RESID 47 (A): H 8.232 8.232 7.977 0.255 RESID 48 (N): N 114.090 114.090 115.773 -1.683 RESID 48 (N): HA 4.490 4.490 4.678 -0.188 RESID 48 (N): C 177.776 177.776 177.796 -0.020 RESID 48 (N): CA 55.070 55.070 55.453 -0.383 RESID 48 (N): CB 38.670 38.670 39.257 -0.587 RESID 48 (N): H 8.464 8.464 8.111 0.353 RESID 49 (T): N 106.742 106.742 110.666 -3.924 RESID 49 (T): HA 4.471 4.471 4.581 -0.110 RESID 49 (T): C 176.968 176.968 176.160 0.808 RESID 49 (T): CA 62.550 62.550 63.189 -0.639 RESID 49 (T): CB 72.150 72.150 70.822 1.328 RESID 49 (T): H 8.035 8.035 8.080 -0.045 RESID 50 (G): N 112.246 112.246 112.190 0.056 RESID 50 (G): C 174.055 174.055 174.181 -0.126 RESID 50 (G): CA 45.940 45.940 45.180 0.760 RESID 50 (G): H 8.323 8.323 8.046 0.277 RESID 51 (V): N 121.212 121.212 119.674 1.538 RESID 51 (V): HA 3.875 3.875 4.243 -0.368 RESID 51 (V): C 173.120 173.120 175.789 -2.669 RESID 51 (V): CA 61.380 61.380 60.835 0.545 RESID 51 (V): CB 31.890 31.890 33.946 -2.055 RESID 51 (V): H 7.429 7.429 7.443 -0.014 RESID 52 (E): N 126.158 126.158 126.086 0.072 RESID 52 (E): HA 4.109 4.109 4.256 -0.147 RESID 52 (E): C 178.190 178.190 176.651 1.539 RESID 52 (E): CA 56.240 56.240 56.869 -0.629 RESID 52 (E): CB 30.190 30.190 29.714 0.476 RESID 52 (E): H 7.881 7.881 8.540 -0.659 RESID 53 (I): N 125.807 125.807 125.917 -0.110 RESID 53 (I): HA 3.424 3.424 3.862 -0.438 RESID 53 (I): C 177.425 177.425 176.456 0.969 RESID 53 (I): CA 65.780 65.780 63.164 2.616 RESID 53 (I): CB 37.960 37.960 37.981 -0.021 RESID 53 (I): H 8.430 8.430 8.870 -0.440 RESID 54 (N): N 116.588 116.588 117.289 -0.701 RESID 54 (N): HA 4.456 4.456 4.691 -0.235 RESID 54 (N): C 178.807 178.807 177.153 1.654 RESID 54 (N): CA 55.770 55.770 55.853 -0.083 RESID 54 (N): CB 37.140 37.140 37.452 -0.312 RESID 54 (N): H 8.585 8.585 8.567 0.018 RESID 55 (K): N 117.013 117.013 118.300 -1.287 RESID 55 (K): HA 4.102 4.102 4.238 -0.136 RESID 55 (K): C 176.819 176.819 177.503 -0.684 RESID 55 (K): CA 57.560 57.560 58.266 -0.706 RESID 55 (K): CB 32.180 32.180 31.898 0.281 RESID 55 (K): H 7.661 7.661 8.330 -0.669 RESID 56 (L): N 114.768 114.768 118.743 -3.975 RESID 56 (L): HA 3.927 3.927 4.185 -0.258 RESID 56 (L): C 176.702 176.702 176.891 -0.189 RESID 56 (L): CA 55.920 55.920 55.718 0.202 RESID 56 (L): CB 42.020 42.020 41.725 0.295 RESID 56 (L): H 7.690 7.690 7.253 0.437 RESID 57 (F): N 114.558 114.558 117.547 -2.989 RESID 57 (F): HA 4.448 4.448 4.783 -0.335 RESID 57 (F): C 176.319 176.319 176.576 -0.257 RESID 57 (F): CA 58.470 58.470 58.677 -0.207 RESID 57 (F): CB 40.700 40.700 39.962 0.738 RESID 57 (F): H 7.032 7.032 7.591 -0.559 RESID 58 (N): N 118.674 118.674 121.101 -2.427 RESID 58 (N): HA 4.486 4.486 4.522 -0.036 RESID 58 (N): CA 51.540 51.540 54.131 -2.591 RESID 58 (N): CB 36.910 36.910 38.378 -1.468 RESID 58 (N): H 8.659 8.659 8.530 0.129 RESID 60 (H): HA 4.562 4.562 4.483 0.079 RESID 60 (H): C 176.309 176.309 175.792 0.517 RESID 60 (H): CA 55.920 55.920 55.000 0.920 RESID 60 (H): CB 30.890 30.890 29.428 1.462 RESID 61 (G): N 106.925 106.925 114.671 -7.746 RESID 61 (G): CA 45.180 45.180 45.183 -0.003 RESID 61 (G): H 7.284 7.284 7.980 -0.696 RESID 63 (K): HA 4.048 4.048 4.112 -0.064 RESID 63 (K): C 177.435 177.435 179.018 -1.583 RESID 63 (K): CA 58.300 58.300 59.023 -0.723 RESID 63 (K): CB 31.160 31.160 32.550 -1.390 RESID 64 (Y): N 119.737 119.737 120.746 -1.009 RESID 64 (Y): HA 3.656 3.656 4.122 -0.466 RESID 64 (Y): C 178.339 178.339 175.907 2.432 RESID 64 (Y): CA 61.610 61.610 61.930 -0.320 RESID 64 (Y): CB 38.900 38.900 38.829 0.071 RESID 64 (Y): H 7.644 7.644 7.937 -0.293 RESID 65 (R): N 118.236 118.236 115.618 2.618 RESID 65 (R): HA 4.210 4.210 4.413 -0.203 RESID 65 (R): C 179.816 179.816 177.541 2.275 RESID 65 (R): CA 59.090 59.090 57.208 1.883 RESID 65 (R): CB 30.160 30.160 30.098 0.062 RESID 65 (R): H 7.358 7.358 7.706 -0.348 RESID 66 (E): N 123.063 123.063 120.847 2.216 RESID 66 (E): HA 3.917 3.917 4.219 -0.302 RESID 66 (E): C 178.626 178.626 177.560 1.066 RESID 66 (E): CA 59.450 59.450 58.772 0.678 RESID 66 (E): CB 29.690 29.690 29.926 -0.236 RESID 66 (E): H 8.789 8.789 7.950 0.839 RESID 67 (L): N 115.817 115.817 117.884 -2.067 RESID 67 (L): HA 4.130 4.130 4.365 -0.235 RESID 67 (L): C 176.171 176.171 176.014 0.157 RESID 67 (L): CA 54.750 54.750 54.714 0.036 RESID 67 (L): CB 42.020 42.020 42.012 0.008 RESID 67 (L): H 7.907 7.907 7.631 0.276 RESID 68 (D): N 118.063 118.063 114.861 3.202 RESID 68 (D): HA 4.414 4.414 4.180 0.234 RESID 68 (D): C 177.521 177.521 176.567 0.954 RESID 68 (D): CA 54.400 54.400 54.695 -0.295 RESID 68 (D): CB 39.640 39.640 38.335 1.305 RESID 68 (D): H 7.878 7.878 8.077 -0.199 RESID 69 (L): N 115.724 115.724 118.649 -2.925 RESID 69 (L): HA 3.439 3.439 3.750 -0.311 RESID 69 (L): C 177.584 177.584 178.296 -0.712 RESID 69 (L): CA 57.480 57.480 57.115 0.365 RESID 69 (L): CB 38.700 38.700 40.838 -2.138 RESID 69 (L): H 7.285 7.285 7.497 -0.212 RESID 70 (K): N 119.751 119.751 118.585 1.166 RESID 70 (K): HA 3.961 3.961 3.568 0.393 RESID 70 (K): C 177.903 177.903 178.376 -0.473 RESID 70 (K): CA 59.480 59.480 58.671 0.809 RESID 70 (K): CB 31.980 31.980 31.617 0.363 RESID 70 (K): H 8.601 8.601 7.351 1.250 RESID 71 (N): N 113.386 113.386 116.251 -2.865 RESID 71 (N): HA 4.726 4.726 4.580 0.146 RESID 71 (N): C 176.808 176.808 176.867 -0.059 RESID 71 (N): CA 54.370 54.370 55.778 -1.408 RESID 71 (N): CB 39.960 39.960 38.589 1.371 RESID 71 (N): H 6.965 6.965 7.867 -0.902 RESID 72 (K): N 118.475 118.475 119.101 -0.626 RESID 72 (K): HA 4.149 4.149 4.151 -0.002 RESID 72 (K): C 178.849 178.849 178.111 0.738 RESID 72 (K): CA 57.920 57.920 58.512 -0.592 RESID 72 (K): CB 34.030 34.030 32.826 1.204 RESID 72 (K): H 8.113 8.113 7.455 0.658 RESID 73 (L): N 120.458 120.458 120.005 0.453 RESID 73 (L): HA 3.599 3.599 3.932 -0.333 RESID 73 (L): C 178.126 178.126 178.376 -0.250 RESID 73 (L): CA 58.830 58.830 57.076 1.754 RESID 73 (L): CB 40.900 40.900 41.596 -0.696 RESID 73 (L): H 8.549 8.549 8.018 0.531 RESID 74 (Q): N 112.719 112.719 115.386 -2.667 RESID 74 (Q): HA 4.178 4.178 4.084 0.094 RESID 74 (Q): C 176.883 176.883 177.282 -0.399 RESID 74 (Q): CA 57.250 57.250 57.975 -0.725 RESID 74 (Q): CB 28.430 28.430 28.561 -0.131 RESID 74 (Q): H 7.918 7.918 7.749 0.169 RESID 75 (T): N 108.336 108.336 113.221 -4.885 RESID 75 (T): HA 4.410 4.410 4.428 -0.018 RESID 75 (T): C 174.619 174.619 175.006 -0.387 RESID 75 (T): CA 61.760 61.760 62.104 -0.344 RESID 75 (T): CB 69.950 69.950 70.040 -0.090 RESID 75 (T): H 7.620 7.620 7.523 0.097 RESID 76 (L): N 122.754 122.754 120.899 1.855 RESID 76 (L): HA 4.488 4.488 4.532 -0.044 RESID 76 (L): C 177.234 177.234 176.393 0.841 RESID 76 (L): CA 54.190 54.190 53.919 0.271 RESID 76 (L): CB 44.040 44.040 42.157 1.883 RESID 76 (L): H 7.191 7.191 7.726 -0.535 RESID 77 (S): N 119.431 119.431 115.194 4.237 RESID 77 (S): HA 4.465 4.465 4.497 -0.032 RESID 77 (S): C 175.320 175.320 175.678 -0.358 RESID 77 (S): CA 57.360 57.360 58.134 -0.774 RESID 77 (S): CB 65.080 65.080 64.771 0.309 RESID 77 (S): H 9.367 9.367 8.331 1.036 RESID 78 (D): N 122.766 122.766 122.786 -0.020 RESID 78 (D): HA 4.195 4.195 4.346 -0.151 RESID 78 (D): C 178.211 178.211 178.128 0.083 RESID 78 (D): CA 58.470 58.470 58.534 -0.064 RESID 78 (D): CB 39.460 39.460 40.803 -1.343 RESID 78 (D): H 9.055 9.055 8.918 0.137 RESID 79 (D): N 117.917 117.917 118.002 -0.085 RESID 79 (D): HA 4.275 4.275 4.377 -0.102 RESID 79 (D): C 179.179 179.179 178.091 1.088 RESID 79 (D): CA 58.000 58.000 57.232 0.768 RESID 79 (D): CB 40.310 40.310 40.750 -0.440 RESID 79 (D): H 8.245 8.245 8.708 -0.463 RESID 80 (E): N 120.229 120.229 118.675 1.554 RESID 80 (E): HA 3.917 3.917 4.312 -0.395 RESID 80 (E): C 180.369 180.369 178.987 1.382 RESID 80 (E): CA 59.300 59.300 58.847 0.453 RESID 80 (E): CB 30.920 30.920 29.625 1.295 RESID 80 (E): H 7.732 7.732 7.613 0.119 RESID 81 (K): N 120.163 120.163 120.150 0.013 RESID 81 (K): HA 3.846 3.846 4.324 -0.478 RESID 81 (K): C 177.956 177.956 179.119 -1.163 RESID 81 (K): CA 60.940 60.940 59.616 1.324 RESID 81 (K): CB 33.620 33.620 32.550 1.070 RESID 81 (K): H 8.340 8.340 7.662 0.678 RESID 82 (L): N 117.478 117.478 119.685 -2.207 RESID 82 (L): HA 3.673 3.673 3.684 -0.011 RESID 82 (L): C 178.870 178.870 178.684 0.186 RESID 82 (L): CA 57.770 57.770 58.194 -0.424 RESID 82 (L): CB 41.750 41.750 41.619 0.131 RESID 82 (L): H 8.161 8.161 7.883 0.278 RESID 83 (E): N 119.824 119.824 119.291 0.533 RESID 83 (E): HA 3.740 3.740 3.954 -0.214 RESID 83 (E): C 179.009 179.009 179.360 -0.351 RESID 83 (E): CA 59.480 59.480 59.494 -0.014 RESID 83 (E): CB 29.340 29.340 29.455 -0.115 RESID 83 (E): H 7.999 7.999 7.844 0.155 RESID 84 (L): N 119.684 119.684 119.978 -0.294 RESID 84 (L): HA 3.942 3.942 3.930 0.012 RESID 84 (L): C 179.264 179.264 178.991 0.273 RESID 84 (L): CA 58.090 58.090 58.041 0.049 RESID 84 (L): CB 42.310 42.310 41.923 0.387 RESID 84 (L): H 7.470 7.470 7.704 -0.234 RESID 85 (L): N 119.086 119.086 118.126 0.960 RESID 85 (L): HA 3.384 3.384 3.636 -0.252 RESID 85 (L): C 176.064 176.064 179.120 -3.056 RESID 85 (L): CA 57.860 57.860 57.231 0.629 RESID 85 (L): CB 42.360 42.360 40.939 1.421 RESID 85 (L): H 7.726 7.726 7.656 0.070 RESID 86 (S): N 105.708 105.708 112.763 -7.055 RESID 86 (S): HA 4.283 4.283 4.608 -0.325 RESID 86 (S): C 176.351 176.351 175.849 0.502 RESID 86 (S): CA 60.380 60.380 60.497 -0.117 RESID 86 (S): CB 64.400 64.400 63.418 0.982 RESID 86 (S): H 7.617 7.617 7.710 -0.093 RESID 87 (S): N 115.392 115.392 115.924 -0.532 RESID 87 (S): HA 4.345 4.345 4.403 -0.058 RESID 87 (S): C 174.534 174.534 174.746 -0.212 RESID 87 (S): CA 59.820 59.820 60.706 -0.886 RESID 87 (S): CB 64.340 64.340 63.841 0.499 RESID 87 (S): H 7.644 7.644 7.773 -0.129 RESID 88 (D): N 120.295 120.295 119.574 0.721 RESID 88 (D): HA 4.604 4.604 4.807 -0.203 RESID 88 (D): C 175.618 175.618 175.854 -0.236 RESID 88 (D): CA 54.010 54.010 53.751 0.259 RESID 88 (D): CB 41.020 41.020 44.054 -3.034 RESID 88 (D): H 7.104 7.104 7.773 -0.669 RESID 89 (G): N 111.841 111.841 109.938 1.903 RESID 89 (G): C 176.171 176.171 174.898 1.273 RESID 89 (G): CA 47.680 47.680 46.578 1.102 RESID 89 (G): H 9.325 9.325 8.579 0.746 RESID 90 (M): N 117.877 117.877 117.485 0.392 RESID 90 (M): HA 4.075 4.075 4.303 -0.228 RESID 90 (M): C 178.456 178.456 178.383 0.073 RESID 90 (M): CA 56.400 56.400 56.476 -0.076 RESID 90 (M): CB 30.540 30.540 31.657 -1.117 RESID 90 (M): H 8.593 8.593 7.817 0.776 RESID 91 (L): N 118.027 118.027 119.169 -1.142 RESID 91 (L): HA 4.279 4.279 4.185 0.094 RESID 91 (L): C 176.298 176.298 176.709 -0.411 RESID 91 (L): CA 55.460 55.460 56.561 -1.101 RESID 91 (L): CB 43.130 43.130 41.814 1.316 RESID 91 (L): H 8.224 8.224 7.217 1.007 RESID 92 (V): N 120.960 120.960 116.998 3.962 RESID 92 (V): HA 4.001 4.001 4.218 -0.217 RESID 92 (V): C 175.990 175.990 176.321 -0.331 RESID 92 (V): CA 61.150 61.150 62.051 -0.901 RESID 92 (V): CB 32.270 32.270 32.534 -0.264 RESID 92 (V): H 7.093 7.093 7.084 0.009 RESID 93 (K): N 130.687 130.687 125.812 4.875 RESID 93 (K): HA 3.706 3.706 4.155 -0.449 RESID 93 (K): C 171.855 171.855 177.070 -5.215 RESID 93 (K): CA 57.920 57.920 56.490 1.430 RESID 93 (K): CB 32.800 32.800 31.516 1.284 RESID 93 (K): H 8.442 8.442 8.145 0.297 RESID 94 (R): N 115.791 115.791 123.567 -7.776 RESID 94 (R): H 7.676 7.676 8.314 -0.638 RESID 95 (P): C 175.108 175.108 175.252 -0.144 RESID 96 (L): N 128.494 128.494 125.833 2.661 RESID 96 (L): HA 4.981 4.981 5.530 -0.549 RESID 96 (L): C 173.216 173.216 174.342 -1.126 RESID 96 (L): CA 54.870 54.870 53.270 1.600 RESID 96 (L): CB 43.660 43.660 47.002 -3.342 RESID 96 (L): H 8.246 8.246 8.348 -0.102 RESID 97 (A): N 131.035 131.035 126.828 4.207 RESID 97 (A): HA 5.870 5.870 5.372 0.498 RESID 97 (A): C 174.938 174.938 175.015 -0.077 RESID 97 (A): CA 49.850 49.850 51.436 -1.586 RESID 97 (A): CB 20.070 20.070 22.159 -2.089 RESID 97 (A): H 8.839 8.839 8.944 -0.105 RESID 98 (V): N 119.830 119.830 124.589 -4.759 RESID 98 (V): HA 5.556 5.556 5.479 0.077 RESID 98 (V): C 173.896 173.896 173.675 0.221 RESID 98 (V): CA 59.270 59.270 59.753 -0.483 RESID 98 (V): CB 35.970 35.970 36.431 -0.461 RESID 98 (V): H 8.824 8.824 8.718 0.106 RESID 99 (M): N 127.537 127.537 124.815 2.722 RESID 99 (M): HA 4.430 4.430 4.949 -0.519 RESID 99 (M): CA 56.710 56.710 54.062 2.648 RESID 99 (M): CB 31.050 31.050 36.174 -5.124 RESID 99 (M): H 8.873 8.873 8.916 -0.043 RESID 100 (G): C 173.024 173.024 174.504 -1.480 RESID 100 (G): CA 47.970 47.970 47.062 0.909 RESID 101 (D): N 124.308 124.308 115.030 9.278 RESID 101 (D): HA 4.199 4.199 4.961 -0.762 RESID 101 (D): C 175.172 175.172 175.756 -0.584 RESID 101 (D): CA 53.310 53.310 53.458 -0.148 RESID 101 (D): CB 40.170 40.170 41.919 -1.749 RESID 101 (D): H 8.257 8.257 8.566 -0.309 RESID 102 (K): N 121.002 121.002 119.593 1.409 RESID 102 (K): HA 4.406 4.406 4.674 -0.268 RESID 102 (K): C 174.257 174.257 174.091 0.166 RESID 102 (K): CA 55.370 55.370 55.230 0.140 RESID 102 (K): CB 36.230 36.230 35.253 0.977 RESID 102 (K): H 8.108 8.108 7.891 0.217 RESID 103 (I): N 118.488 118.488 120.519 -2.031 RESID 103 (I): HA 5.859 5.859 5.199 0.660 RESID 103 (I): C 173.652 173.652 174.184 -0.532 RESID 103 (I): CA 58.620 58.620 59.908 -1.288 RESID 103 (I): CB 42.250 42.250 41.932 0.318 RESID 103 (I): H 8.038 8.038 8.214 -0.176 RESID 104 (T): N 115.441 115.441 118.671 -3.230 RESID 104 (T): HA 4.524 4.524 4.744 -0.220 RESID 104 (T): C 173.503 173.503 173.007 0.496 RESID 104 (T): CA 60.660 60.660 60.739 -0.079 RESID 104 (T): CB 72.460 72.460 71.767 0.693 RESID 104 (T): H 9.360 9.360 9.163 0.197 RESID 105 (L): N 123.352 123.352 125.978 -2.626 RESID 105 (L): HA 5.023 5.023 4.929 0.094 RESID 105 (L): C 178.860 178.860 178.279 0.581 RESID 105 (L): CA 53.040 53.040 54.361 -1.321 RESID 105 (L): CB 44.290 44.290 43.810 0.480 RESID 105 (L): H 8.857 8.857 8.603 0.254 RESID 106 (G): N 108.363 108.363 112.642 -4.279 RESID 106 (G): C 172.100 172.100 173.967 -1.867 RESID 106 (G): CA 44.870 44.870 44.846 0.023 RESID 106 (G): H 8.241 8.241 8.607 -0.366 RESID 107 (F): HA 4.688 4.688 4.645 0.043 RESID 107 (F): CA 58.000 58.000 57.703 0.297 RESID 107 (F): CB 41.620 41.620 38.764 2.856 RESID 108 (K): N 129.677 129.677 128.229 1.448 RESID 108 (K): HA 3.902 3.902 4.247 -0.345 RESID 108 (K): CA 54.650 54.650 54.212 0.438 RESID 108 (K): CB 34.130 34.130 31.946 2.184 RESID 108 (K): H 7.351 7.351 7.237 0.114 RESID 109 (E): HA 2.960 2.960 3.204 -0.244 RESID 109 (E): C 177.255 177.255 176.628 0.627 RESID 109 (E): CA 60.840 60.840 59.874 0.966 RESID 109 (E): CB 29.300 29.300 29.406 -0.106 RESID 110 (D): N 115.831 115.831 119.208 -3.377 RESID 110 (D): HA 4.157 4.157 4.242 -0.085 RESID 110 (D): C 178.456 178.456 178.177 0.279 RESID 110 (D): CA 56.910 56.910 57.166 -0.256 RESID 110 (D): CB 39.210 39.210 40.055 -0.845 RESID 110 (D): H 8.654 8.654 8.420 0.234 RESID 111 (Q): N 119.458 119.458 117.808 1.650 RESID 111 (Q): HA 4.081 4.081 3.963 0.118 RESID 111 (Q): C 179.189 179.189 178.103 1.086 RESID 111 (Q): CA 58.140 58.140 58.475 -0.335 RESID 111 (Q): CB 28.850 28.850 27.862 0.988 RESID 111 (Q): H 6.993 6.993 8.215 -1.222 RESID 112 (Y): N 124.973 124.973 119.933 5.040 RESID 112 (Y): HA 3.927 3.927 4.172 -0.245 RESID 112 (Y): C 178.254 178.254 177.928 0.326 RESID 112 (Y): CA 62.690 62.690 59.767 2.924 RESID 112 (Y): CB 36.660 36.660 37.618 -0.958 RESID 112 (Y): H 8.289 8.289 7.873 0.416 RESID 113 (K): N 118.329 118.329 118.865 -0.536 RESID 113 (K): HA 3.913 3.913 4.180 -0.267 RESID 113 (K): C 178.296 178.296 178.008 0.288 RESID 113 (K): CA 60.080 60.080 58.427 1.653 RESID 113 (K): CB 32.810 32.810 31.938 0.872 RESID 113 (K): H 8.310 8.310 7.999 0.311 RESID 114 (E): N 115.605 115.605 119.839 -4.234 RESID 114 (E): HA 3.896 3.896 4.220 -0.324 RESID 114 (E): C 177.308 177.308 177.973 -0.665 RESID 114 (E): CA 58.310 58.310 58.748 -0.438 RESID 114 (E): CB 30.140 30.140 29.930 0.210 RESID 114 (E): H 7.603 7.603 7.930 -0.327 RESID 115 (T): N 112.256 112.256 112.906 -0.650 RESID 115 (T): HA 3.666 3.666 4.143 -0.477 RESID 115 (T): C 174.672 174.672 175.704 -1.032 RESID 115 (T): CA 65.710 65.710 64.218 1.492 RESID 115 (T): CB 68.700 68.700 69.577 -0.877 RESID 115 (T): H 7.591 7.591 7.749 -0.158 RESID 116 (W): N 116.495 116.495 120.991 -4.496 RESID 116 (W): HA 5.303 5.303 4.552 0.751 RESID 116 (W): C 176.553 176.553 176.955 -0.402 RESID 116 (W): CA 55.620 55.620 58.382 -2.762 RESID 116 (W): CB 31.430 31.430 30.097 1.333 RESID 116 (W): H 7.661 7.661 7.660 0.001 RESID 117 (L): N 116.588 116.588 118.393 -1.805 RESID 117 (L): HA 4.602 4.602 4.716 -0.114 RESID 117 (L): C 175.788 175.788 176.993 -1.205 RESID 117 (L): CA 53.860 53.860 53.881 -0.021 RESID 117 (L): CB 40.880 40.880 43.493 -2.613 RESID 117 (L): H 6.922 6.922 7.417 -0.495 N HA C CA CB H RESID 3 (K): 1.018 0.177 -2.466 2.143 2.191 -0.104 RESID 4 (F): 0.835 0.104 -1.332 0.641 3.738 0.296 RESID 5 (Y): -1.354 0.044 0.677 -0.058 -0.776 0.771 RESID 6 (Q): -2.241 -0.146 -1.794 -0.956 -1.532 0.448 RESID 7 (Y): -4.767 0.000 ----- -1.978 3.701 -1.715 RESID 12 (T): ----- -0.551 0.110 -0.110 -1.024 ----- RESID 13 (C): -5.397 -0.221 -1.430 0.099 5.871 0.507 RESID 14 (K): 0.346 0.022 0.167 0.046 0.467 -0.344 RESID 15 (K): -0.084 -0.528 -1.028 0.059 0.308 0.034 RESID 16 (A): 1.214 -1.292 -1.209 -0.511 1.149 -0.945 RESID 17 (A): -0.508 0.159 -0.315 0.427 -0.763 -0.052 RESID 18 (K): -3.921 -0.080 0.133 0.089 0.043 -0.192 RESID 19 (F): 0.637 -0.102 -0.483 0.053 -0.080 -0.333 RESID 20 (L): -0.059 0.242 1.304 0.527 -0.738 0.164 RESID 21 (D): 0.114 0.052 1.829 0.301 -0.509 0.732 RESID 22 (E): 3.488 -0.271 0.187 0.435 -0.900 0.767 RESID 23 (Y): -1.637 -0.098 -0.292 0.537 0.283 -0.327 RESID 24 (G): 2.417 ----- 0.014 1.818 ----- 0.243 RESID 25 (V): 1.804 -0.070 0.438 -0.538 0.130 0.570 RESID 26 (S): 0.428 -0.053 0.117 -0.177 -0.033 -0.083 RESID 27 (Y): -0.096 -0.122 -1.686 0.559 -0.824 0.004 RESID 28 (E): 3.564 0.003 ----- -0.966 -0.150 0.300 RESID 29 (P): ----- 0.659 1.008 -1.413 0.598 ----- RESID 30 (I): 7.128 -0.381 0.838 1.960 0.793 0.955 RESID 31 (D): 8.084 -0.720 -0.807 -0.573 0.558 0.294 RESID 32 (I): 0.627 0.009 -2.490 -1.088 2.139 0.507 RESID 33 (V): 5.202 -0.102 -1.021 0.589 0.874 0.383 RESID 34 (Q): 1.868 -0.201 0.299 -0.009 0.656 0.296 RESID 35 (H): 0.975 0.001 -0.171 -1.327 -1.715 0.388 RESID 36 (T): 0.448 -0.165 ----- -0.766 1.275 -0.100 RESID 37 (P): ----- -0.191 -1.207 1.117 -2.604 ----- RESID 38 (T): 0.207 -0.097 -0.704 -1.073 1.404 0.237 RESID 39 (I): -0.951 -0.198 -0.410 1.748 0.349 0.256 RESID 40 (N): -1.001 -0.115 0.881 0.173 -0.017 0.006 RESID 41 (E): 1.758 -0.128 1.045 0.594 0.631 -0.092 RESID 42 (F): -0.786 0.016 1.041 1.021 0.446 0.331 RESID 43 (K): 0.510 -0.219 0.633 1.600 0.345 0.567 RESID 44 (T): 1.706 -0.152 -1.167 -0.740 0.144 0.093 RESID 45 (I): 3.184 -0.010 2.639 1.220 1.379 0.403 RESID 46 (I): 1.898 -0.354 0.028 0.725 0.216 0.610 RESID 47 (A): 1.519 -0.062 1.146 0.054 0.113 0.255 RESID 48 (N): -1.683 -0.188 -0.020 -0.383 -0.587 0.353 RESID 49 (T): -3.924 -0.110 0.808 -0.639 1.328 -0.045 RESID 50 (G): 0.056 ----- -0.126 0.760 ----- 0.277 RESID 51 (V): 1.538 -0.368 -2.669 0.545 -2.055 -0.014 RESID 52 (E): 0.072 -0.147 1.539 -0.629 0.476 -0.659 RESID 53 (I): -0.110 -0.438 0.969 2.616 -0.021 -0.440 RESID 54 (N): -0.701 -0.235 1.654 -0.083 -0.312 0.018 RESID 55 (K): -1.287 -0.136 -0.684 -0.706 0.281 -0.669 RESID 56 (L): -3.975 -0.258 -0.189 0.202 0.295 0.437 RESID 57 (F): -2.989 -0.335 -0.257 -0.207 0.738 -0.559 RESID 58 (N): -2.427 -0.036 ----- -2.591 -1.468 0.129 RESID 60 (H): ----- 0.079 0.517 0.920 1.462 ----- RESID 61 (G): -7.746 ----- ----- -0.003 ----- -0.696 RESID 63 (K): ----- -0.064 -1.583 -0.723 -1.390 ----- RESID 64 (Y): -1.009 -0.466 2.432 -0.320 0.071 -0.293 RESID 65 (R): 2.618 -0.203 2.275 1.883 0.062 -0.348 RESID 66 (E): 2.216 -0.302 1.066 0.678 -0.236 0.839 RESID 67 (L): -2.067 -0.235 0.157 0.036 0.008 0.276 RESID 68 (D): 3.202 0.234 0.954 -0.295 1.305 -0.199 RESID 69 (L): -2.925 -0.311 -0.712 0.365 -2.138 -0.212 RESID 70 (K): 1.166 0.393 -0.473 0.809 0.363 1.250 RESID 71 (N): -2.865 0.146 -0.059 -1.408 1.371 -0.902 RESID 72 (K): -0.626 -0.002 0.738 -0.592 1.204 0.658 RESID 73 (L): 0.453 -0.333 -0.250 1.754 -0.696 0.531 RESID 74 (Q): -2.667 0.094 -0.399 -0.725 -0.131 0.169 RESID 75 (T): -4.885 -0.018 -0.387 -0.344 -0.090 0.097 RESID 76 (L): 1.855 -0.044 0.841 0.271 1.883 -0.535 RESID 77 (S): 4.237 -0.032 -0.358 -0.774 0.309 1.036 RESID 78 (D): -0.020 -0.151 0.083 -0.064 -1.343 0.137 RESID 79 (D): -0.085 -0.102 1.088 0.768 -0.440 -0.463 RESID 80 (E): 1.554 -0.395 1.382 0.453 1.295 0.119 RESID 81 (K): 0.013 -0.478 -1.163 1.324 1.070 0.678 RESID 82 (L): -2.207 -0.011 0.186 -0.424 0.131 0.278 RESID 83 (E): 0.533 -0.214 -0.351 -0.014 -0.115 0.155 RESID 84 (L): -0.294 0.012 0.273 0.049 0.387 -0.234 RESID 85 (L): 0.960 -0.252 -3.056 0.629 1.421 0.070 RESID 86 (S): -7.055 -0.325 0.502 -0.117 0.982 -0.093 RESID 87 (S): -0.532 -0.058 -0.212 -0.886 0.499 -0.129 RESID 88 (D): 0.721 -0.203 -0.236 0.259 -3.034 -0.669 RESID 89 (G): 1.903 ----- 1.273 1.102 ----- 0.746 RESID 90 (M): 0.392 -0.228 0.073 -0.076 -1.117 0.776 RESID 91 (L): -1.142 0.094 -0.411 -1.101 1.316 1.007 RESID 92 (V): 3.962 -0.217 -0.331 -0.901 -0.264 0.009 RESID 93 (K): 4.875 -0.449 -5.215 1.430 1.284 0.297 RESID 94 (R): -7.776 ----- ----- ----- ----- -0.638 RESID 95 (P): ----- ----- -0.144 ----- ----- ----- RESID 96 (L): 2.661 -0.549 -1.126 1.600 -3.342 -0.102 RESID 97 (A): 4.207 0.498 -0.077 -1.586 -2.089 -0.105 RESID 98 (V): -4.759 0.077 0.221 -0.483 -0.461 0.106 RESID 99 (M): 2.722 -0.519 ----- 2.648 -5.124 -0.043 RESID 100 (G): ----- ----- -1.480 0.909 ----- ----- RESID 101 (D): 9.278 -0.762 -0.584 -0.148 -1.749 -0.309 RESID 102 (K): 1.409 -0.268 0.166 0.140 0.977 0.217 RESID 103 (I): -2.031 0.660 -0.532 -1.288 0.318 -0.176 RESID 104 (T): -3.230 -0.220 0.496 -0.079 0.693 0.197 RESID 105 (L): -2.626 0.094 0.581 -1.321 0.480 0.254 RESID 106 (G): -4.279 ----- -1.867 0.023 ----- -0.366 RESID 107 (F): ----- 0.043 ----- 0.297 2.856 ----- RESID 108 (K): 1.448 -0.345 ----- 0.438 2.184 0.114 RESID 109 (E): ----- -0.244 0.627 0.966 -0.106 ----- RESID 110 (D): -3.377 -0.085 0.279 -0.256 -0.845 0.234 RESID 111 (Q): 1.650 0.118 1.086 -0.335 0.988 -1.222 RESID 112 (Y): 5.040 -0.245 0.326 2.924 -0.958 0.416 RESID 113 (K): -0.536 -0.267 0.288 1.653 0.872 0.311 RESID 114 (E): -4.234 -0.324 -0.665 -0.438 0.210 -0.327 RESID 115 (T): -0.650 -0.477 -1.032 1.492 -0.877 -0.158 RESID 116 (W): -4.496 0.751 -0.402 -2.762 1.333 0.001 RESID 117 (L): -1.805 -0.114 -1.205 -0.021 -2.613 -0.495 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 101 Average Difference: 0.019 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 114 Average Difference: 0.107 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 101 Average Difference: 0.108 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 108 Average Difference: -0.135 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 102 Average Difference: -0.172 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 101 Average Difference: -0.065 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.538 1.810 RESID 2 (I): HA 3.576 3.576 3.811 -0.235 RESID 2 (I): C 175.884 175.884 176.383 -0.499 RESID 2 (I): CA 62.790 62.790 62.149 0.641 RESID 2 (I): CB 40.400 40.400 36.894 3.506 RESID 2 (I): H 7.539 7.539 8.079 -0.540 RESID 3 (K): N 128.600 128.600 128.633 -0.033 RESID 3 (K): HA 4.335 4.335 4.128 0.207 RESID 3 (K): C 173.322 173.322 176.047 -2.725 RESID 3 (K): CA 56.630 56.630 54.766 1.864 RESID 3 (K): CB 32.800 32.800 30.333 2.467 RESID 3 (K): H 8.524 8.524 8.468 0.056 RESID 4 (F): N 128.560 128.560 127.536 1.024 RESID 4 (F): HA 4.835 4.835 4.795 0.040 RESID 4 (F): C 172.546 172.546 174.102 -1.556 RESID 4 (F): CA 56.570 56.570 56.011 0.559 RESID 4 (F): CB 42.600 42.600 38.720 3.880 RESID 4 (F): H 8.412 8.412 8.008 0.404 RESID 5 (Y): N 125.785 125.785 128.024 -2.239 RESID 5 (Y): HA 5.126 5.126 5.464 -0.338 RESID 5 (Y): C 175.852 175.852 175.011 0.841 RESID 5 (Y): CA 57.980 57.980 57.956 0.024 RESID 5 (Y): CB 38.550 38.550 39.005 -0.455 RESID 5 (Y): H 9.313 9.313 8.464 0.849 RESID 6 (Q): N 117.436 117.436 120.947 -3.511 RESID 6 (Q): HA 4.622 4.622 4.922 -0.300 RESID 6 (Q): C 171.951 171.951 173.643 -1.692 RESID 6 (Q): CA 53.430 53.430 53.474 -0.044 RESID 6 (Q): CB 30.490 30.490 33.060 -2.570 RESID 6 (Q): H 9.110 9.110 8.442 0.668 RESID 7 (Y): N 116.309 116.309 120.953 -4.644 RESID 7 (Y): HA 4.953 4.953 4.806 0.147 RESID 7 (Y): CA 56.130 56.130 58.393 -2.263 RESID 7 (Y): CB 42.860 42.860 41.386 1.474 RESID 7 (Y): H 7.075 7.075 8.395 -1.320 RESID 12 (T): HA 3.868 3.868 3.951 -0.083 RESID 12 (T): C 176.203 176.203 176.596 -0.393 RESID 12 (T): CA 65.930 65.930 66.388 -0.458 RESID 12 (T): CB 68.630 68.630 68.204 0.426 RESID 13 (C): N 116.721 116.721 120.198 -3.477 RESID 13 (C): HA 4.231 4.231 4.282 -0.051 RESID 13 (C): C 174.938 174.938 176.396 -1.458 RESID 13 (C): CA 63.790 63.790 62.122 1.668 RESID 13 (C): CB 33.590 33.590 27.425 6.165 RESID 13 (C): H 8.441 8.441 8.384 0.057 RESID 14 (K): N 119.429 119.429 120.417 -0.988 RESID 14 (K): HA 4.037 4.037 4.009 0.028 RESID 14 (K): C 179.370 179.370 179.159 0.211 RESID 14 (K): CA 59.150 59.150 59.126 0.024 RESID 14 (K): CB 32.270 32.270 31.990 0.280 RESID 14 (K): H 7.805 7.805 7.922 -0.117 RESID 15 (K): N 119.379 119.379 118.720 0.659 RESID 15 (K): HA 3.677 3.677 4.081 -0.404 RESID 15 (K): C 177.999 177.999 178.993 -0.994 RESID 15 (K): CA 59.270 59.270 58.335 0.935 RESID 15 (K): CB 32.630 32.630 31.645 0.985 RESID 15 (K): H 7.612 7.612 7.866 -0.254 RESID 16 (A): N 122.940 122.940 121.837 1.103 RESID 16 (A): HA 2.906 2.906 4.330 -1.424 RESID 16 (A): C 177.999 177.999 179.240 -1.241 RESID 16 (A): CA 54.370 54.370 55.142 -0.772 RESID 16 (A): CB 19.270 19.270 18.264 1.006 RESID 16 (A): H 7.346 7.346 7.943 -0.597 RESID 17 (A): N 120.093 120.093 120.131 -0.038 RESID 17 (A): HA 2.965 2.965 2.879 0.086 RESID 17 (A): C 178.466 178.466 178.991 -0.525 RESID 17 (A): CA 54.870 54.870 54.448 0.422 RESID 17 (A): CB 17.270 17.270 18.048 -0.778 RESID 17 (A): H 7.959 7.959 7.908 0.051 RESID 18 (K): N 115.894 115.894 120.059 -4.165 RESID 18 (K): HA 3.965 3.965 4.023 -0.058 RESID 18 (K): C 178.647 178.647 178.499 0.148 RESID 18 (K): CA 58.910 58.910 58.997 -0.087 RESID 18 (K): CB 32.180 32.180 32.218 -0.038 RESID 18 (K): H 7.565 7.565 7.806 -0.241 RESID 19 (F): N 120.854 120.854 119.782 1.072 RESID 19 (F): HA 4.239 4.239 4.373 -0.134 RESID 19 (F): C 176.925 176.925 177.421 -0.496 RESID 19 (F): CA 61.730 61.730 61.447 0.283 RESID 19 (F): CB 39.140 39.140 39.390 -0.250 RESID 19 (F): H 7.496 7.496 7.838 -0.342 RESID 20 (L): N 118.913 118.913 119.254 -0.341 RESID 20 (L): HA 3.898 3.898 3.624 0.274 RESID 20 (L): C 179.657 179.657 178.646 1.011 RESID 20 (L): CA 58.330 58.330 58.080 0.251 RESID 20 (L): CB 40.460 40.460 41.083 -0.623 RESID 20 (L): H 8.012 8.012 8.016 -0.004 RESID 21 (D): N 118.448 118.448 117.687 0.761 RESID 21 (D): HA 4.456 4.456 4.438 0.018 RESID 21 (D): C 180.358 180.358 178.457 1.901 RESID 21 (D): CA 57.680 57.680 56.943 0.737 RESID 21 (D): CB 40.520 40.520 41.072 -0.552 RESID 21 (D): H 8.814 8.814 7.818 0.996 RESID 22 (E): N 122.661 122.661 119.396 3.265 RESID 22 (E): HA 3.742 3.742 3.987 -0.245 RESID 22 (E): C 178.371 178.371 178.012 0.359 RESID 22 (E): CA 59.240 59.240 58.930 0.310 RESID 22 (E): CB 28.780 28.780 29.625 -0.845 RESID 22 (E): H 8.544 8.544 7.659 0.885 RESID 23 (Y): N 114.768 114.768 116.810 -2.042 RESID 23 (Y): HA 4.250 4.250 4.378 -0.128 RESID 23 (Y): C 175.724 175.724 175.398 0.326 RESID 23 (Y): CA 59.070 59.070 58.716 0.354 RESID 23 (Y): CB 39.020 39.020 38.509 0.511 RESID 23 (Y): H 7.522 7.522 7.683 -0.161 RESID 24 (G): N 110.449 110.449 107.244 3.205 RESID 24 (G): C 174.534 174.534 174.549 -0.015 RESID 24 (G): CA 47.120 47.120 45.463 1.657 RESID 24 (G): H 7.792 7.792 7.162 0.630 RESID 25 (V): N 122.714 122.714 119.679 3.035 RESID 25 (V): HA 3.959 3.959 3.946 0.013 RESID 25 (V): C 176.266 176.266 175.668 0.598 RESID 25 (V): CA 62.000 62.000 62.691 -0.691 RESID 25 (V): CB 32.480 32.480 32.160 0.320 RESID 25 (V): H 8.393 8.393 8.010 0.383 RESID 26 (S): N 123.498 123.498 124.531 -1.033 RESID 26 (S): HA 4.351 4.351 4.333 0.018 RESID 26 (S): C 173.513 173.513 173.438 0.075 RESID 26 (S): CA 59.040 59.040 58.573 0.467 RESID 26 (S): CB 63.530 63.530 61.342 2.188 RESID 26 (S): H 8.559 8.559 8.651 -0.092 RESID 27 (Y): N 119.756 119.756 121.678 -1.922 RESID 27 (Y): HA 4.983 4.983 5.041 -0.058 RESID 27 (Y): C 172.355 172.355 175.135 -2.780 RESID 27 (Y): CA 55.750 55.750 54.461 1.289 RESID 27 (Y): CB 40.730 40.730 40.453 0.278 RESID 27 (Y): H 7.838 7.838 7.824 0.014 RESID 28 (E): N 123.126 123.126 122.803 0.323 RESID 28 (E): HA 4.728 4.728 4.711 0.017 RESID 28 (E): CA 51.420 51.420 52.047 -0.627 RESID 28 (E): CB 31.790 31.790 30.901 0.889 RESID 28 (E): H 9.006 9.006 9.020 -0.014 RESID 29 (P): HA 5.619 5.619 5.029 0.590 RESID 29 (P): C 177.276 177.276 176.292 0.984 RESID 29 (P): CA 61.820 61.820 63.144 -1.324 RESID 29 (P): CB 31.890 31.890 31.570 0.320 RESID 30 (I): N 127.043 127.043 120.019 7.024 RESID 30 (I): HA 4.104 4.104 4.463 -0.359 RESID 30 (I): C 174.948 174.948 174.000 0.948 RESID 30 (I): CA 60.360 60.360 58.669 1.691 RESID 30 (I): CB 42.210 42.210 41.489 0.721 RESID 30 (I): H 9.148 9.148 8.253 0.895 RESID 31 (D): N 128.946 128.946 125.005 3.941 RESID 31 (D): HA 4.892 4.892 5.468 -0.576 RESID 31 (D): C 176.373 176.373 177.515 -1.142 RESID 31 (D): CA 54.600 54.600 56.111 -1.511 RESID 31 (D): CB 42.920 42.920 41.854 1.066 RESID 31 (D): H 9.092 9.092 8.892 0.200 RESID 32 (I): N 127.576 127.576 127.420 0.156 RESID 32 (I): HA 4.092 4.092 4.176 -0.084 RESID 32 (I): C 174.013 174.013 176.522 -2.509 RESID 32 (I): CA 62.520 62.520 63.521 -1.001 RESID 32 (I): CB 40.750 40.750 38.642 2.108 RESID 32 (I): H 9.362 9.362 8.685 0.677 RESID 33 (V): N 123.498 123.498 117.804 5.694 RESID 33 (V): HA 3.643 3.643 3.897 -0.254 RESID 33 (V): C 176.819 176.819 177.465 -0.646 RESID 33 (V): CA 65.050 65.050 63.597 1.452 RESID 33 (V): CB 31.970 31.970 31.177 0.792 RESID 33 (V): H 8.445 8.445 8.101 0.344 RESID 34 (Q): N 119.897 119.897 118.503 1.394 RESID 34 (Q): HA 3.953 3.953 4.121 -0.168 RESID 34 (Q): C 176.734 176.734 176.289 0.445 RESID 34 (Q): CA 57.540 57.540 57.645 -0.105 RESID 34 (Q): CB 29.860 29.860 29.362 0.498 RESID 34 (Q): H 8.650 8.650 8.337 0.313 RESID 35 (H): N 118.090 118.090 117.557 0.533 RESID 35 (H): HA 4.964 4.964 4.916 0.048 RESID 35 (H): C 173.758 173.758 174.104 -0.346 RESID 35 (H): CA 53.660 53.660 54.677 -1.017 RESID 35 (H): CB 29.190 29.190 30.537 -1.347 RESID 35 (H): H 8.178 8.178 7.865 0.313 RESID 36 (T): N 118.794 118.794 119.318 -0.524 RESID 36 (T): HA 4.142 4.142 4.471 -0.329 RESID 36 (T): CA 62.080 62.080 62.142 -0.062 RESID 36 (T): CB 70.180 70.180 68.643 1.537 RESID 36 (T): H 7.468 7.468 7.850 -0.382 RESID 37 (P): HA 4.275 4.275 4.318 -0.043 RESID 37 (P): C 174.970 174.970 176.467 -1.497 RESID 37 (P): CA 62.970 62.970 62.525 0.445 RESID 37 (P): CB 29.430 29.430 31.375 -1.944 RESID 38 (T): N 111.512 111.512 114.599 -3.087 RESID 38 (T): HA 4.298 4.298 4.397 -0.099 RESID 38 (T): C 175.756 175.756 176.521 -0.765 RESID 38 (T): CA 60.700 60.700 60.844 -0.144 RESID 38 (T): CB 71.560 71.560 70.343 1.217 RESID 38 (T): H 8.220 8.220 7.890 0.330 RESID 39 (I): N 119.950 119.950 121.821 -1.871 RESID 39 (I): HA 3.677 3.677 3.823 -0.146 RESID 39 (I): C 177.871 177.871 178.077 -0.206 RESID 39 (I): CA 67.100 67.100 65.783 1.317 RESID 39 (I): CB 38.140 38.140 37.684 0.456 RESID 39 (I): H 8.763 8.763 8.623 0.140 RESID 40 (N): N 116.189 116.189 117.438 -1.249 RESID 40 (N): HA 4.349 4.349 4.406 -0.057 RESID 40 (N): C 178.445 178.445 177.349 1.096 RESID 40 (N): CA 56.330 56.330 57.065 -0.735 RESID 40 (N): CB 37.940 37.940 37.878 0.062 RESID 40 (N): H 8.180 8.180 8.544 -0.364 RESID 41 (E): N 121.970 121.970 120.531 1.439 RESID 41 (E): HA 3.915 3.915 4.041 -0.126 RESID 41 (E): C 180.093 180.093 178.933 1.160 RESID 41 (E): CA 59.590 59.590 58.764 0.826 RESID 41 (E): CB 29.750 29.750 29.083 0.667 RESID 41 (E): H 7.782 7.782 7.481 0.301 RESID 42 (F): N 118.929 118.929 119.502 -0.573 RESID 42 (F): HA 4.170 4.170 4.133 0.037 RESID 42 (F): C 178.488 178.488 177.504 0.984 RESID 42 (F): CA 63.020 63.020 61.915 1.105 RESID 42 (F): CB 39.230 39.230 38.661 0.569 RESID 42 (F): H 8.776 8.776 8.381 0.395 RESID 43 (K): N 118.820 118.820 117.756 1.064 RESID 43 (K): HA 3.795 3.795 3.956 -0.161 RESID 43 (K): C 179.816 179.816 178.851 0.965 RESID 43 (K): CA 61.150 61.150 59.843 1.307 RESID 43 (K): CB 32.240 32.240 31.938 0.302 RESID 43 (K): H 8.775 8.775 8.172 0.603 RESID 44 (T): N 118.754 118.754 117.749 1.005 RESID 44 (T): HA 3.894 3.894 4.038 -0.144 RESID 44 (T): C 175.214 175.214 176.378 -1.164 RESID 44 (T): CA 66.900 66.900 67.162 -0.262 RESID 44 (T): CB 68.920 68.920 68.667 0.253 RESID 44 (T): H 7.959 7.959 7.968 -0.009 RESID 45 (I): N 122.671 122.671 119.336 3.335 RESID 45 (I): HA 3.807 3.807 3.833 -0.026 RESID 45 (I): C 180.273 180.273 177.733 2.540 RESID 45 (I): CA 66.050 66.050 64.814 1.236 RESID 45 (I): CB 38.750 38.750 37.294 1.456 RESID 45 (I): H 8.100 8.100 7.695 0.405 RESID 46 (I): N 123.392 123.392 121.221 2.171 RESID 46 (I): HA 3.525 3.525 3.951 -0.426 RESID 46 (I): C 178.509 178.509 177.394 1.115 RESID 46 (I): CA 65.810 65.810 64.654 1.156 RESID 46 (I): CB 38.110 38.110 38.156 -0.046 RESID 46 (I): H 8.778 8.778 8.107 0.671 RESID 47 (A): N 123.336 123.336 120.906 2.430 RESID 47 (A): HA 4.048 4.048 4.128 -0.080 RESID 47 (A): C 180.114 180.114 179.032 1.082 RESID 47 (A): CA 54.900 54.900 54.612 0.288 RESID 47 (A): CB 18.330 18.330 18.363 -0.033 RESID 47 (A): H 8.232 8.232 7.769 0.463 RESID 48 (N): N 114.090 114.090 116.069 -1.979 RESID 48 (N): HA 4.490 4.490 4.702 -0.212 RESID 48 (N): C 177.776 177.776 177.758 0.018 RESID 48 (N): CA 55.070 55.070 55.640 -0.570 RESID 48 (N): CB 38.670 38.670 39.402 -0.732 RESID 48 (N): H 8.464 8.464 8.110 0.354 RESID 49 (T): N 106.742 106.742 109.758 -3.016 RESID 49 (T): HA 4.471 4.471 4.470 0.001 RESID 49 (T): C 176.968 176.968 176.046 0.922 RESID 49 (T): CA 62.550 62.550 63.638 -1.088 RESID 49 (T): CB 72.150 72.150 70.540 1.609 RESID 49 (T): H 8.035 8.035 8.017 0.018 RESID 50 (G): N 112.246 112.246 110.937 1.309 RESID 50 (G): C 174.055 174.055 174.667 -0.612 RESID 50 (G): CA 45.940 45.940 44.796 1.144 RESID 50 (G): H 8.323 8.323 7.847 0.476 RESID 51 (V): N 121.212 121.212 120.522 0.690 RESID 51 (V): HA 3.875 3.875 4.169 -0.294 RESID 51 (V): C 173.120 173.120 175.580 -2.460 RESID 51 (V): CA 61.380 61.380 61.456 -0.076 RESID 51 (V): CB 31.890 31.890 33.179 -1.289 RESID 51 (V): H 7.429 7.429 7.501 -0.072 RESID 52 (E): N 126.158 126.158 125.102 1.056 RESID 52 (E): HA 4.109 4.109 4.279 -0.170 RESID 52 (E): C 178.190 178.190 176.870 1.320 RESID 52 (E): CA 56.240 56.240 56.767 -0.527 RESID 52 (E): CB 30.190 30.190 29.769 0.421 RESID 52 (E): H 7.881 7.881 8.381 -0.500 RESID 53 (I): N 125.807 125.807 124.320 1.487 RESID 53 (I): HA 3.424 3.424 3.879 -0.455 RESID 53 (I): C 177.425 177.425 176.240 1.185 RESID 53 (I): CA 65.780 65.780 63.435 2.345 RESID 53 (I): CB 37.960 37.960 37.883 0.077 RESID 53 (I): H 8.430 8.430 8.709 -0.279 RESID 54 (N): N 116.588 116.588 117.022 -0.434 RESID 54 (N): HA 4.456 4.456 4.706 -0.250 RESID 54 (N): C 178.807 178.807 177.136 1.671 RESID 54 (N): CA 55.770 55.770 55.982 -0.212 RESID 54 (N): CB 37.140 37.140 37.671 -0.531 RESID 54 (N): H 8.585 8.585 8.667 -0.082 RESID 55 (K): N 117.013 117.013 118.524 -1.511 RESID 55 (K): HA 4.102 4.102 4.204 -0.102 RESID 55 (K): C 176.819 176.819 177.560 -0.741 RESID 55 (K): CA 57.560 57.560 58.298 -0.738 RESID 55 (K): CB 32.180 32.180 31.626 0.554 RESID 55 (K): H 7.661 7.661 8.291 -0.630 RESID 56 (L): N 114.768 114.768 118.842 -4.074 RESID 56 (L): HA 3.927 3.927 4.299 -0.372 RESID 56 (L): C 176.702 176.702 176.698 0.004 RESID 56 (L): CA 55.920 55.920 55.397 0.523 RESID 56 (L): CB 42.020 42.020 41.976 0.044 RESID 56 (L): H 7.690 7.690 7.206 0.484 RESID 57 (F): N 114.558 114.558 117.922 -3.364 RESID 57 (F): HA 4.448 4.448 4.682 -0.234 RESID 57 (F): C 176.319 176.319 176.881 -0.562 RESID 57 (F): CA 58.470 58.470 58.517 -0.047 RESID 57 (F): CB 40.700 40.700 39.862 0.838 RESID 57 (F): H 7.032 7.032 7.700 -0.668 RESID 58 (N): N 118.674 118.674 121.047 -2.373 RESID 58 (N): HA 4.486 4.486 4.563 -0.077 RESID 58 (N): CA 51.540 51.540 53.214 -1.674 RESID 58 (N): CB 36.910 36.910 37.764 -0.854 RESID 58 (N): H 8.659 8.659 8.873 -0.214 RESID 60 (H): HA 4.562 4.562 4.273 0.289 RESID 60 (H): C 176.309 176.309 174.998 1.311 RESID 60 (H): CA 55.920 55.920 57.911 -1.991 RESID 60 (H): CB 30.890 30.890 28.112 2.778 RESID 61 (G): N 106.925 106.925 106.276 0.649 RESID 61 (G): CA 45.180 45.180 44.541 0.639 RESID 61 (G): H 7.284 7.284 7.762 -0.478 RESID 63 (K): HA 4.048 4.048 4.063 -0.015 RESID 63 (K): C 177.435 177.435 178.614 -1.179 RESID 63 (K): CA 58.300 58.300 58.933 -0.633 RESID 63 (K): CB 31.160 31.160 32.529 -1.369 RESID 64 (Y): N 119.737 119.737 119.976 -0.239 RESID 64 (Y): HA 3.656 3.656 4.127 -0.470 RESID 64 (Y): C 178.339 178.339 176.725 1.614 RESID 64 (Y): CA 61.610 61.610 61.486 0.124 RESID 64 (Y): CB 38.900 38.900 38.578 0.322 RESID 64 (Y): H 7.644 7.644 8.296 -0.652 RESID 65 (R): N 118.236 118.236 116.334 1.902 RESID 65 (R): HA 4.210 4.210 4.333 -0.123 RESID 65 (R): C 179.816 179.816 177.917 1.899 RESID 65 (R): CA 59.090 59.090 57.392 1.698 RESID 65 (R): CB 30.160 30.160 30.245 -0.086 RESID 65 (R): H 7.358 7.358 7.708 -0.350 RESID 66 (E): N 123.063 123.063 121.202 1.861 RESID 66 (E): HA 3.917 3.917 4.152 -0.235 RESID 66 (E): C 178.626 178.626 178.039 0.587 RESID 66 (E): CA 59.450 59.450 58.733 0.717 RESID 66 (E): CB 29.690 29.690 29.546 0.144 RESID 66 (E): H 8.789 8.789 7.987 0.802 RESID 67 (L): N 115.817 115.817 117.284 -1.467 RESID 67 (L): HA 4.130 4.130 4.207 -0.077 RESID 67 (L): C 176.171 176.171 176.729 -0.558 RESID 67 (L): CA 54.750 54.750 55.150 -0.400 RESID 67 (L): CB 42.020 42.020 42.345 -0.325 RESID 67 (L): H 7.907 7.907 7.679 0.228 RESID 68 (D): N 118.063 118.063 116.914 1.149 RESID 68 (D): HA 4.414 4.414 4.306 0.108 RESID 68 (D): C 177.521 177.521 176.384 1.137 RESID 68 (D): CA 54.400 54.400 54.601 -0.201 RESID 68 (D): CB 39.640 39.640 39.632 0.008 RESID 68 (D): H 7.878 7.878 7.928 -0.050 RESID 69 (L): N 115.724 115.724 118.558 -2.834 RESID 69 (L): HA 3.439 3.439 3.736 -0.297 RESID 69 (L): C 177.584 177.584 177.935 -0.351 RESID 69 (L): CA 57.480 57.480 57.354 0.126 RESID 69 (L): CB 38.700 38.700 41.177 -2.477 RESID 69 (L): H 7.285 7.285 7.694 -0.409 RESID 70 (K): N 119.751 119.751 118.539 1.212 RESID 70 (K): HA 3.961 3.961 3.695 0.266 RESID 70 (K): C 177.903 177.903 178.432 -0.529 RESID 70 (K): CA 59.480 59.480 58.645 0.835 RESID 70 (K): CB 31.980 31.980 31.549 0.431 RESID 70 (K): H 8.601 8.601 7.515 1.086 RESID 71 (N): N 113.386 113.386 116.542 -3.156 RESID 71 (N): HA 4.726 4.726 4.575 0.151 RESID 71 (N): C 176.808 176.808 176.795 0.013 RESID 71 (N): CA 54.370 54.370 55.675 -1.305 RESID 71 (N): CB 39.960 39.960 38.146 1.814 RESID 71 (N): H 6.965 6.965 7.887 -0.922 RESID 72 (K): N 118.475 118.475 118.848 -0.373 RESID 72 (K): HA 4.149 4.149 4.204 -0.055 RESID 72 (K): C 178.849 178.849 178.278 0.571 RESID 72 (K): CA 57.920 57.920 58.333 -0.413 RESID 72 (K): CB 34.030 34.030 32.814 1.216 RESID 72 (K): H 8.113 8.113 7.420 0.693 RESID 73 (L): N 120.458 120.458 120.418 0.040 RESID 73 (L): HA 3.599 3.599 3.941 -0.342 RESID 73 (L): C 178.126 178.126 177.971 0.155 RESID 73 (L): CA 58.830 58.830 57.036 1.794 RESID 73 (L): CB 40.900 40.900 41.578 -0.678 RESID 73 (L): H 8.549 8.549 8.169 0.380 RESID 74 (Q): N 112.719 112.719 115.748 -3.029 RESID 74 (Q): HA 4.178 4.178 4.063 0.115 RESID 74 (Q): C 176.883 176.883 177.438 -0.555 RESID 74 (Q): CA 57.250 57.250 58.126 -0.876 RESID 74 (Q): CB 28.430 28.430 28.599 -0.168 RESID 74 (Q): H 7.918 7.918 7.710 0.208 RESID 75 (T): N 108.336 108.336 112.977 -4.641 RESID 75 (T): HA 4.410 4.410 4.445 -0.035 RESID 75 (T): C 174.619 174.619 174.965 -0.346 RESID 75 (T): CA 61.760 61.760 62.039 -0.280 RESID 75 (T): CB 69.950 69.950 70.111 -0.161 RESID 75 (T): H 7.620 7.620 7.545 0.075 RESID 76 (L): N 122.754 122.754 120.980 1.774 RESID 76 (L): HA 4.488 4.488 4.472 0.016 RESID 76 (L): C 177.234 177.234 176.072 1.162 RESID 76 (L): CA 54.190 54.190 53.875 0.315 RESID 76 (L): CB 44.040 44.040 42.283 1.757 RESID 76 (L): H 7.191 7.191 7.793 -0.602 RESID 77 (S): N 119.431 119.431 115.000 4.431 RESID 77 (S): HA 4.465 4.465 4.447 0.017 RESID 77 (S): C 175.320 175.320 175.821 -0.501 RESID 77 (S): CA 57.360 57.360 58.817 -1.457 RESID 77 (S): CB 65.080 65.080 64.528 0.552 RESID 77 (S): H 9.367 9.367 8.248 1.119 RESID 78 (D): N 122.766 122.766 122.748 0.018 RESID 78 (D): HA 4.195 4.195 4.402 -0.207 RESID 78 (D): C 178.211 178.211 177.921 0.290 RESID 78 (D): CA 58.470 58.470 57.941 0.529 RESID 78 (D): CB 39.460 39.460 40.885 -1.425 RESID 78 (D): H 9.055 9.055 8.907 0.148 RESID 79 (D): N 117.917 117.917 118.212 -0.295 RESID 79 (D): HA 4.275 4.275 4.405 -0.130 RESID 79 (D): C 179.179 179.179 178.077 1.102 RESID 79 (D): CA 58.000 58.000 57.061 0.939 RESID 79 (D): CB 40.310 40.310 40.767 -0.458 RESID 79 (D): H 8.245 8.245 8.743 -0.498 RESID 80 (E): N 120.229 120.229 119.160 1.069 RESID 80 (E): HA 3.917 3.917 4.290 -0.373 RESID 80 (E): C 180.369 180.369 178.920 1.449 RESID 80 (E): CA 59.300 59.300 58.900 0.400 RESID 80 (E): CB 30.920 30.920 29.663 1.257 RESID 80 (E): H 7.732 7.732 7.599 0.133 RESID 81 (K): N 120.163 120.163 120.385 -0.222 RESID 81 (K): HA 3.846 3.846 4.295 -0.449 RESID 81 (K): C 177.956 177.956 179.101 -1.145 RESID 81 (K): CA 60.940 60.940 59.636 1.304 RESID 81 (K): CB 33.620 33.620 32.498 1.122 RESID 81 (K): H 8.340 8.340 7.617 0.723 RESID 82 (L): N 117.478 117.478 119.384 -1.906 RESID 82 (L): HA 3.673 3.673 3.640 0.033 RESID 82 (L): C 178.870 178.870 178.653 0.217 RESID 82 (L): CA 57.770 57.770 57.983 -0.214 RESID 82 (L): CB 41.750 41.750 41.616 0.134 RESID 82 (L): H 8.161 8.161 7.812 0.349 RESID 83 (E): N 119.824 119.824 119.123 0.701 RESID 83 (E): HA 3.740 3.740 3.921 -0.181 RESID 83 (E): C 179.009 179.009 179.356 -0.347 RESID 83 (E): CA 59.480 59.480 59.424 0.056 RESID 83 (E): CB 29.340 29.340 29.452 -0.112 RESID 83 (E): H 7.999 7.999 7.726 0.273 RESID 84 (L): N 119.684 119.684 119.853 -0.169 RESID 84 (L): HA 3.942 3.942 3.929 0.013 RESID 84 (L): C 179.264 179.264 179.072 0.192 RESID 84 (L): CA 58.090 58.090 57.929 0.161 RESID 84 (L): CB 42.310 42.310 41.849 0.462 RESID 84 (L): H 7.470 7.470 7.734 -0.264 RESID 85 (L): N 119.086 119.086 117.907 1.179 RESID 85 (L): HA 3.384 3.384 3.655 -0.271 RESID 85 (L): C 176.064 176.064 179.179 -3.115 RESID 85 (L): CA 57.860 57.860 57.235 0.625 RESID 85 (L): CB 42.360 42.360 40.942 1.418 RESID 85 (L): H 7.726 7.726 7.584 0.142 RESID 86 (S): N 105.708 105.708 112.784 -7.076 RESID 86 (S): HA 4.283 4.283 4.796 -0.513 RESID 86 (S): C 176.351 176.351 175.920 0.431 RESID 86 (S): CA 60.380 60.380 60.362 0.018 RESID 86 (S): CB 64.400 64.400 63.394 1.006 RESID 86 (S): H 7.617 7.617 7.892 -0.275 RESID 87 (S): N 115.392 115.392 115.839 -0.447 RESID 87 (S): HA 4.345 4.345 4.408 -0.063 RESID 87 (S): C 174.534 174.534 174.426 0.108 RESID 87 (S): CA 59.820 59.820 60.400 -0.580 RESID 87 (S): CB 64.340 64.340 63.865 0.475 RESID 87 (S): H 7.644 7.644 7.839 -0.195 RESID 88 (D): N 120.295 120.295 119.564 0.731 RESID 88 (D): HA 4.604 4.604 4.782 -0.178 RESID 88 (D): C 175.618 175.618 176.328 -0.710 RESID 88 (D): CA 54.010 54.010 53.314 0.696 RESID 88 (D): CB 41.020 41.020 42.996 -1.976 RESID 88 (D): H 7.104 7.104 7.577 -0.473 RESID 89 (G): N 111.841 111.841 112.051 -0.210 RESID 89 (G): C 176.171 176.171 175.250 0.921 RESID 89 (G): CA 47.680 47.680 46.700 0.980 RESID 89 (G): H 9.325 9.325 8.805 0.520 RESID 90 (M): N 117.877 117.877 118.006 -0.129 RESID 90 (M): HA 4.075 4.075 4.352 -0.277 RESID 90 (M): C 178.456 178.456 178.298 0.158 RESID 90 (M): CA 56.400 56.400 56.465 -0.065 RESID 90 (M): CB 30.540 30.540 32.291 -1.751 RESID 90 (M): H 8.593 8.593 7.609 0.984 RESID 91 (L): N 118.027 118.027 118.535 -0.508 RESID 91 (L): HA 4.279 4.279 4.215 0.064 RESID 91 (L): C 176.298 176.298 176.681 -0.383 RESID 91 (L): CA 55.460 55.460 56.170 -0.710 RESID 91 (L): CB 43.130 43.130 41.562 1.568 RESID 91 (L): H 8.224 8.224 7.960 0.264 RESID 92 (V): N 120.960 120.960 117.338 3.622 RESID 92 (V): HA 4.001 4.001 4.326 -0.325 RESID 92 (V): C 175.990 175.990 176.533 -0.543 RESID 92 (V): CA 61.150 61.150 60.352 0.798 RESID 92 (V): CB 32.270 32.270 32.380 -0.110 RESID 92 (V): H 7.093 7.093 7.136 -0.043 RESID 93 (K): N 130.687 130.687 124.911 5.776 RESID 93 (K): HA 3.706 3.706 4.169 -0.463 RESID 93 (K): C 171.855 171.855 177.128 -5.273 RESID 93 (K): CA 57.920 57.920 56.255 1.665 RESID 93 (K): CB 32.800 32.800 31.369 1.431 RESID 93 (K): H 8.442 8.442 8.212 0.230 RESID 94 (R): N 115.791 115.791 123.730 -7.939 RESID 94 (R): H 7.676 7.676 8.345 -0.669 RESID 95 (P): C 175.108 175.108 175.359 -0.251 RESID 96 (L): N 128.494 128.494 126.041 2.453 RESID 96 (L): HA 4.981 4.981 5.472 -0.491 RESID 96 (L): C 173.216 173.216 174.232 -1.016 RESID 96 (L): CA 54.870 54.870 53.489 1.381 RESID 96 (L): CB 43.660 43.660 46.929 -3.269 RESID 96 (L): H 8.246 8.246 8.484 -0.238 RESID 97 (A): N 131.035 131.035 125.837 5.198 RESID 97 (A): HA 5.870 5.870 5.444 0.426 RESID 97 (A): C 174.938 174.938 174.911 0.027 RESID 97 (A): CA 49.850 49.850 51.337 -1.487 RESID 97 (A): CB 20.070 20.070 22.334 -2.264 RESID 97 (A): H 8.839 8.839 8.974 -0.135 RESID 98 (V): N 119.830 119.830 124.690 -4.860 RESID 98 (V): HA 5.556 5.556 5.246 0.310 RESID 98 (V): C 173.896 173.896 173.736 0.160 RESID 98 (V): CA 59.270 59.270 60.629 -1.359 RESID 98 (V): CB 35.970 35.970 36.500 -0.530 RESID 98 (V): H 8.824 8.824 8.480 0.344 RESID 99 (M): N 127.537 127.537 123.142 4.395 RESID 99 (M): HA 4.430 4.430 5.018 -0.588 RESID 99 (M): CA 56.710 56.710 54.326 2.384 RESID 99 (M): CB 31.050 31.050 36.167 -5.117 RESID 99 (M): H 8.873 8.873 8.842 0.031 RESID 100 (G): C 173.024 173.024 174.714 -1.690 RESID 100 (G): CA 47.970 47.970 46.312 1.658 RESID 101 (D): N 124.308 124.308 118.463 5.845 RESID 101 (D): HA 4.199 4.199 4.725 -0.526 RESID 101 (D): C 175.172 175.172 176.639 -1.467 RESID 101 (D): CA 53.310 53.310 55.451 -2.141 RESID 101 (D): CB 40.170 40.170 41.603 -1.433 RESID 101 (D): H 8.257 8.257 8.368 -0.111 RESID 102 (K): N 121.002 121.002 118.354 2.648 RESID 102 (K): HA 4.406 4.406 4.578 -0.172 RESID 102 (K): C 174.257 174.257 174.293 -0.036 RESID 102 (K): CA 55.370 55.370 55.022 0.348 RESID 102 (K): CB 36.230 36.230 35.543 0.687 RESID 102 (K): H 8.108 8.108 7.930 0.178 RESID 103 (I): N 118.488 118.488 120.274 -1.786 RESID 103 (I): HA 5.859 5.859 5.217 0.642 RESID 103 (I): C 173.652 173.652 174.050 -0.398 RESID 103 (I): CA 58.620 58.620 60.065 -1.445 RESID 103 (I): CB 42.250 42.250 42.360 -0.110 RESID 103 (I): H 8.038 8.038 8.012 0.026 RESID 104 (T): N 115.441 115.441 119.553 -4.112 RESID 104 (T): HA 4.524 4.524 4.761 -0.237 RESID 104 (T): C 173.503 173.503 173.145 0.358 RESID 104 (T): CA 60.660 60.660 60.668 -0.008 RESID 104 (T): CB 72.460 72.460 71.986 0.474 RESID 104 (T): H 9.360 9.360 9.238 0.122 RESID 105 (L): N 123.352 123.352 126.864 -3.512 RESID 105 (L): HA 5.023 5.023 4.716 0.307 RESID 105 (L): C 178.860 178.860 178.084 0.776 RESID 105 (L): CA 53.040 53.040 54.666 -1.626 RESID 105 (L): CB 44.290 44.290 42.983 1.307 RESID 105 (L): H 8.857 8.857 8.595 0.262 RESID 106 (G): N 108.363 108.363 113.549 -5.186 RESID 106 (G): C 172.100 172.100 173.392 -1.292 RESID 106 (G): CA 44.870 44.870 44.997 -0.127 RESID 106 (G): H 8.241 8.241 8.620 -0.379 RESID 107 (F): HA 4.688 4.688 4.902 -0.214 RESID 107 (F): CA 58.000 58.000 57.251 0.749 RESID 107 (F): CB 41.620 41.620 38.958 2.662 RESID 108 (K): N 129.677 129.677 128.312 1.365 RESID 108 (K): HA 3.902 3.902 4.204 -0.302 RESID 108 (K): CA 54.650 54.650 54.805 -0.155 RESID 108 (K): CB 34.130 34.130 34.237 -0.107 RESID 108 (K): H 7.351 7.351 7.490 -0.139 RESID 109 (E): HA 2.960 2.960 3.347 -0.387 RESID 109 (E): C 177.255 177.255 177.576 -0.321 RESID 109 (E): CA 60.840 60.840 59.796 1.044 RESID 109 (E): CB 29.300 29.300 29.375 -0.075 RESID 110 (D): N 115.831 115.831 118.672 -2.841 RESID 110 (D): HA 4.157 4.157 4.274 -0.117 RESID 110 (D): C 178.456 178.456 178.538 -0.082 RESID 110 (D): CA 56.910 56.910 57.419 -0.509 RESID 110 (D): CB 39.210 39.210 40.231 -1.021 RESID 110 (D): H 8.654 8.654 8.213 0.441 RESID 111 (Q): N 119.458 119.458 117.321 2.137 RESID 111 (Q): HA 4.081 4.081 3.918 0.163 RESID 111 (Q): C 179.189 179.189 178.605 0.584 RESID 111 (Q): CA 58.140 58.140 58.640 -0.500 RESID 111 (Q): CB 28.850 28.850 28.110 0.740 RESID 111 (Q): H 6.993 6.993 8.265 -1.272 RESID 112 (Y): N 124.973 124.973 118.960 6.013 RESID 112 (Y): HA 3.927 3.927 4.350 -0.423 RESID 112 (Y): C 178.254 178.254 178.156 0.098 RESID 112 (Y): CA 62.690 62.690 60.525 2.165 RESID 112 (Y): CB 36.660 36.660 37.910 -1.250 RESID 112 (Y): H 8.289 8.289 7.677 0.612 RESID 113 (K): N 118.329 118.329 118.997 -0.668 RESID 113 (K): HA 3.913 3.913 4.179 -0.266 RESID 113 (K): C 178.296 178.296 177.986 0.310 RESID 113 (K): CA 60.080 60.080 58.613 1.467 RESID 113 (K): CB 32.810 32.810 31.999 0.811 RESID 113 (K): H 8.310 8.310 8.157 0.153 RESID 114 (E): N 115.605 115.605 120.050 -4.445 RESID 114 (E): HA 3.896 3.896 4.217 -0.321 RESID 114 (E): C 177.308 177.308 178.207 -0.899 RESID 114 (E): CA 58.310 58.310 58.575 -0.265 RESID 114 (E): CB 30.140 30.140 29.867 0.273 RESID 114 (E): H 7.603 7.603 8.103 -0.500 RESID 115 (T): N 112.256 112.256 113.846 -1.590 RESID 115 (T): HA 3.666 3.666 4.093 -0.427 RESID 115 (T): C 174.672 174.672 175.097 -0.425 RESID 115 (T): CA 65.710 65.710 65.166 0.544 RESID 115 (T): CB 68.700 68.700 69.390 -0.690 RESID 115 (T): H 7.591 7.591 8.005 -0.414 RESID 116 (W): N 116.495 116.495 118.310 -1.815 RESID 116 (W): HA 5.303 5.303 4.708 0.595 RESID 116 (W): C 176.553 176.553 176.682 -0.129 RESID 116 (W): CA 55.620 55.620 57.284 -1.664 RESID 116 (W): CB 31.430 31.430 30.822 0.608 RESID 116 (W): H 7.661 7.661 7.422 0.239 RESID 117 (L): N 116.588 116.588 117.349 -0.761 RESID 117 (L): HA 4.602 4.602 4.423 0.179 RESID 117 (L): C 175.788 175.788 177.092 -1.304 RESID 117 (L): CA 53.860 53.860 54.804 -0.944 RESID 117 (L): CB 40.880 40.880 42.356 -1.476 RESID 117 (L): H 6.922 6.922 7.620 -0.698 N HA C CA CB H RESID 3 (K): -0.033 0.207 -2.725 1.864 2.467 0.056 RESID 4 (F): 1.024 0.040 -1.556 0.559 3.880 0.404 RESID 5 (Y): -2.239 -0.338 0.841 0.024 -0.455 0.849 RESID 6 (Q): -3.511 -0.300 -1.692 -0.044 -2.570 0.668 RESID 7 (Y): -4.644 0.147 ----- -2.263 1.474 -1.320 RESID 12 (T): ----- -0.083 -0.393 -0.458 0.426 ----- RESID 13 (C): -3.477 -0.051 -1.458 1.668 6.165 0.057 RESID 14 (K): -0.988 0.028 0.211 0.024 0.280 -0.117 RESID 15 (K): 0.659 -0.404 -0.994 0.935 0.985 -0.254 RESID 16 (A): 1.103 -1.424 -1.241 -0.772 1.006 -0.597 RESID 17 (A): -0.038 0.086 -0.525 0.422 -0.778 0.051 RESID 18 (K): -4.165 -0.058 0.148 -0.087 -0.038 -0.241 RESID 19 (F): 1.072 -0.134 -0.496 0.283 -0.250 -0.342 RESID 20 (L): -0.341 0.274 1.011 0.251 -0.623 -0.004 RESID 21 (D): 0.761 0.018 1.901 0.737 -0.552 0.996 RESID 22 (E): 3.265 -0.245 0.359 0.310 -0.845 0.885 RESID 23 (Y): -2.042 -0.128 0.326 0.354 0.511 -0.161 RESID 24 (G): 3.205 ----- -0.015 1.657 ----- 0.630 RESID 25 (V): 3.035 0.013 0.598 -0.691 0.320 0.383 RESID 26 (S): -1.033 0.018 0.075 0.467 2.188 -0.092 RESID 27 (Y): -1.922 -0.058 -2.780 1.289 0.278 0.014 RESID 28 (E): 0.323 0.017 ----- -0.627 0.889 -0.014 RESID 29 (P): ----- 0.590 0.984 -1.324 0.320 ----- RESID 30 (I): 7.024 -0.359 0.948 1.691 0.721 0.895 RESID 31 (D): 3.941 -0.576 -1.142 -1.511 1.066 0.200 RESID 32 (I): 0.156 -0.084 -2.509 -1.001 2.108 0.677 RESID 33 (V): 5.694 -0.254 -0.646 1.452 0.792 0.344 RESID 34 (Q): 1.394 -0.168 0.445 -0.105 0.498 0.313 RESID 35 (H): 0.533 0.048 -0.346 -1.017 -1.347 0.313 RESID 36 (T): -0.524 -0.329 ----- -0.062 1.537 -0.382 RESID 37 (P): ----- -0.043 -1.497 0.445 -1.944 ----- RESID 38 (T): -3.087 -0.099 -0.765 -0.144 1.217 0.330 RESID 39 (I): -1.871 -0.146 -0.206 1.317 0.456 0.140 RESID 40 (N): -1.249 -0.057 1.096 -0.735 0.062 -0.364 RESID 41 (E): 1.439 -0.126 1.160 0.826 0.667 0.301 RESID 42 (F): -0.573 0.037 0.984 1.105 0.569 0.395 RESID 43 (K): 1.064 -0.161 0.965 1.307 0.302 0.603 RESID 44 (T): 1.005 -0.144 -1.164 -0.262 0.253 -0.009 RESID 45 (I): 3.335 -0.026 2.540 1.236 1.456 0.405 RESID 46 (I): 2.171 -0.426 1.115 1.156 -0.046 0.671 RESID 47 (A): 2.430 -0.080 1.082 0.288 -0.033 0.463 RESID 48 (N): -1.979 -0.212 0.018 -0.570 -0.732 0.354 RESID 49 (T): -3.016 0.001 0.922 -1.088 1.609 0.018 RESID 50 (G): 1.309 ----- -0.612 1.144 ----- 0.476 RESID 51 (V): 0.690 -0.294 -2.460 -0.076 -1.289 -0.072 RESID 52 (E): 1.056 -0.170 1.320 -0.527 0.421 -0.500 RESID 53 (I): 1.487 -0.455 1.185 2.345 0.077 -0.279 RESID 54 (N): -0.434 -0.250 1.671 -0.212 -0.531 -0.082 RESID 55 (K): -1.511 -0.102 -0.741 -0.738 0.554 -0.630 RESID 56 (L): -4.074 -0.372 0.004 0.523 0.044 0.484 RESID 57 (F): -3.364 -0.234 -0.562 -0.047 0.838 -0.668 RESID 58 (N): -2.373 -0.077 ----- -1.674 -0.854 -0.214 RESID 60 (H): ----- 0.289 1.311 -1.991 2.778 ----- RESID 61 (G): 0.649 ----- ----- 0.639 ----- -0.478 RESID 63 (K): ----- -0.015 -1.179 -0.633 -1.369 ----- RESID 64 (Y): -0.239 -0.470 1.614 0.124 0.322 -0.652 RESID 65 (R): 1.902 -0.123 1.899 1.698 -0.086 -0.350 RESID 66 (E): 1.861 -0.235 0.587 0.717 0.144 0.802 RESID 67 (L): -1.467 -0.077 -0.558 -0.400 -0.325 0.228 RESID 68 (D): 1.149 0.108 1.137 -0.201 0.008 -0.050 RESID 69 (L): -2.834 -0.297 -0.351 0.126 -2.477 -0.409 RESID 70 (K): 1.212 0.266 -0.529 0.835 0.431 1.086 RESID 71 (N): -3.156 0.151 0.013 -1.305 1.814 -0.922 RESID 72 (K): -0.373 -0.055 0.571 -0.413 1.216 0.693 RESID 73 (L): 0.040 -0.342 0.155 1.794 -0.678 0.380 RESID 74 (Q): -3.029 0.115 -0.555 -0.876 -0.168 0.208 RESID 75 (T): -4.641 -0.035 -0.346 -0.280 -0.161 0.075 RESID 76 (L): 1.774 0.016 1.162 0.315 1.757 -0.602 RESID 77 (S): 4.431 0.017 -0.501 -1.457 0.552 1.119 RESID 78 (D): 0.018 -0.207 0.290 0.529 -1.425 0.148 RESID 79 (D): -0.295 -0.130 1.102 0.939 -0.458 -0.498 RESID 80 (E): 1.069 -0.373 1.449 0.400 1.257 0.133 RESID 81 (K): -0.222 -0.449 -1.145 1.304 1.122 0.723 RESID 82 (L): -1.906 0.033 0.217 -0.214 0.134 0.349 RESID 83 (E): 0.701 -0.181 -0.347 0.056 -0.112 0.273 RESID 84 (L): -0.169 0.013 0.192 0.161 0.462 -0.264 RESID 85 (L): 1.179 -0.271 -3.115 0.625 1.418 0.142 RESID 86 (S): -7.076 -0.513 0.431 0.018 1.006 -0.275 RESID 87 (S): -0.447 -0.063 0.108 -0.580 0.475 -0.195 RESID 88 (D): 0.731 -0.178 -0.710 0.696 -1.976 -0.473 RESID 89 (G): -0.210 ----- 0.921 0.980 ----- 0.520 RESID 90 (M): -0.129 -0.277 0.158 -0.065 -1.751 0.984 RESID 91 (L): -0.508 0.064 -0.383 -0.710 1.568 0.264 RESID 92 (V): 3.622 -0.325 -0.543 0.798 -0.110 -0.043 RESID 93 (K): 5.776 -0.463 -5.273 1.665 1.431 0.230 RESID 94 (R): -7.939 ----- ----- ----- ----- -0.669 RESID 95 (P): ----- ----- -0.251 ----- ----- ----- RESID 96 (L): 2.453 -0.491 -1.016 1.381 -3.269 -0.238 RESID 97 (A): 5.198 0.426 0.027 -1.487 -2.264 -0.135 RESID 98 (V): -4.860 0.310 0.160 -1.359 -0.530 0.344 RESID 99 (M): 4.395 -0.588 ----- 2.384 -5.117 0.031 RESID 100 (G): ----- ----- -1.690 1.658 ----- ----- RESID 101 (D): 5.845 -0.526 -1.467 -2.141 -1.433 -0.111 RESID 102 (K): 2.648 -0.172 -0.036 0.348 0.687 0.178 RESID 103 (I): -1.786 0.642 -0.398 -1.445 -0.110 0.026 RESID 104 (T): -4.112 -0.237 0.358 -0.008 0.474 0.122 RESID 105 (L): -3.512 0.307 0.776 -1.626 1.307 0.262 RESID 106 (G): -5.186 ----- -1.292 -0.127 ----- -0.379 RESID 107 (F): ----- -0.214 ----- 0.749 2.662 ----- RESID 108 (K): 1.365 -0.302 ----- -0.155 -0.107 -0.139 RESID 109 (E): ----- -0.387 -0.321 1.044 -0.075 ----- RESID 110 (D): -2.841 -0.117 -0.082 -0.509 -1.021 0.441 RESID 111 (Q): 2.137 0.163 0.584 -0.500 0.740 -1.272 RESID 112 (Y): 6.013 -0.423 0.098 2.165 -1.250 0.612 RESID 113 (K): -0.668 -0.266 0.310 1.467 0.811 0.153 RESID 114 (E): -4.445 -0.321 -0.899 -0.265 0.273 -0.500 RESID 115 (T): -1.590 -0.427 -0.425 0.544 -0.690 -0.414 RESID 116 (W): -1.815 0.595 -0.129 -1.664 0.608 0.239 RESID 117 (L): -0.761 0.179 -1.304 -0.944 -1.476 -0.698 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 101 Average Difference: 0.075 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 114 Average Difference: 0.111 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 101 Average Difference: 0.142 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 108 Average Difference: -0.140 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 102 Average Difference: -0.236 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 101 Average Difference: -0.064 +/- 0.490 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.398 1.950 RESID 2 (I): HA 3.576 3.576 4.020 -0.444 RESID 2 (I): C 175.884 175.884 176.448 -0.564 RESID 2 (I): CA 62.790 62.790 62.162 0.628 RESID 2 (I): CB 40.400 40.400 36.851 3.549 RESID 2 (I): H 7.539 7.539 8.250 -0.711 RESID 3 (K): N 128.600 128.600 128.818 -0.218 RESID 3 (K): HA 4.335 4.335 4.072 0.263 RESID 3 (K): C 173.322 173.322 175.700 -2.378 RESID 3 (K): CA 56.630 56.630 55.232 1.398 RESID 3 (K): CB 32.800 32.800 30.330 2.470 RESID 3 (K): H 8.524 8.524 8.474 0.050 RESID 4 (F): N 128.560 128.560 127.502 1.058 RESID 4 (F): HA 4.835 4.835 4.754 0.081 RESID 4 (F): C 172.546 172.546 173.815 -1.269 RESID 4 (F): CA 56.570 56.570 55.879 0.691 RESID 4 (F): CB 42.600 42.600 38.988 3.612 RESID 4 (F): H 8.412 8.412 8.123 0.289 RESID 5 (Y): N 125.785 125.785 127.927 -2.142 RESID 5 (Y): HA 5.126 5.126 5.436 -0.310 RESID 5 (Y): C 175.852 175.852 174.829 1.023 RESID 5 (Y): CA 57.980 57.980 57.494 0.486 RESID 5 (Y): CB 38.550 38.550 38.558 -0.008 RESID 5 (Y): H 9.313 9.313 8.618 0.695 RESID 6 (Q): N 117.436 117.436 121.080 -3.644 RESID 6 (Q): HA 4.622 4.622 5.181 -0.559 RESID 6 (Q): C 171.951 171.951 173.631 -1.680 RESID 6 (Q): CA 53.430 53.430 53.086 0.344 RESID 6 (Q): CB 30.490 30.490 33.005 -2.515 RESID 6 (Q): H 9.110 9.110 8.560 0.550 RESID 7 (Y): N 116.309 116.309 118.439 -2.130 RESID 7 (Y): HA 4.953 4.953 5.341 -0.388 RESID 7 (Y): CA 56.130 56.130 57.176 -1.046 RESID 7 (Y): CB 42.860 42.860 42.562 0.298 RESID 7 (Y): H 7.075 7.075 8.667 -1.592 RESID 12 (T): HA 3.868 3.868 3.750 0.118 RESID 12 (T): C 176.203 176.203 175.939 0.264 RESID 12 (T): CA 65.930 65.930 67.116 -1.186 RESID 12 (T): CB 68.630 68.630 68.528 0.102 RESID 13 (C): N 116.721 116.721 120.197 -3.476 RESID 13 (C): HA 4.231 4.231 4.119 0.112 RESID 13 (C): C 174.938 174.938 176.294 -1.356 RESID 13 (C): CA 63.790 63.790 63.523 0.267 RESID 13 (C): CB 33.590 33.590 27.589 6.001 RESID 13 (C): H 8.441 8.441 7.769 0.672 RESID 14 (K): N 119.429 119.429 117.912 1.517 RESID 14 (K): HA 4.037 4.037 4.191 -0.154 RESID 14 (K): C 179.370 179.370 179.333 0.037 RESID 14 (K): CA 59.150 59.150 58.370 0.781 RESID 14 (K): CB 32.270 32.270 31.943 0.327 RESID 14 (K): H 7.805 7.805 7.668 0.137 RESID 15 (K): N 119.379 119.379 119.772 -0.393 RESID 15 (K): HA 3.677 3.677 4.176 -0.499 RESID 15 (K): C 177.999 177.999 179.141 -1.142 RESID 15 (K): CA 59.270 59.270 58.463 0.807 RESID 15 (K): CB 32.630 32.630 31.771 0.859 RESID 15 (K): H 7.612 7.612 7.583 0.029 RESID 16 (A): N 122.940 122.940 121.555 1.385 RESID 16 (A): HA 2.906 2.906 4.283 -1.377 RESID 16 (A): C 177.999 177.999 179.394 -1.395 RESID 16 (A): CA 54.370 54.370 55.135 -0.765 RESID 16 (A): CB 19.270 19.270 18.364 0.906 RESID 16 (A): H 7.346 7.346 8.455 -1.109 RESID 17 (A): N 120.093 120.093 120.614 -0.521 RESID 17 (A): HA 2.965 2.965 2.952 0.013 RESID 17 (A): C 178.466 178.466 179.208 -0.742 RESID 17 (A): CA 54.870 54.870 54.668 0.202 RESID 17 (A): CB 17.270 17.270 18.197 -0.927 RESID 17 (A): H 7.959 7.959 7.838 0.121 RESID 18 (K): N 115.894 115.894 119.410 -3.516 RESID 18 (K): HA 3.965 3.965 4.065 -0.100 RESID 18 (K): C 178.647 178.647 178.461 0.186 RESID 18 (K): CA 58.910 58.910 58.284 0.626 RESID 18 (K): CB 32.180 32.180 32.015 0.165 RESID 18 (K): H 7.565 7.565 7.769 -0.204 RESID 19 (F): N 120.854 120.854 120.408 0.446 RESID 19 (F): HA 4.239 4.239 4.270 -0.031 RESID 19 (F): C 176.925 176.925 177.375 -0.450 RESID 19 (F): CA 61.730 61.730 61.879 -0.149 RESID 19 (F): CB 39.140 39.140 39.266 -0.126 RESID 19 (F): H 7.496 7.496 7.949 -0.453 RESID 20 (L): N 118.913 118.913 118.325 0.588 RESID 20 (L): HA 3.898 3.898 3.648 0.250 RESID 20 (L): C 179.657 179.657 178.197 1.460 RESID 20 (L): CA 58.330 58.330 57.555 0.775 RESID 20 (L): CB 40.460 40.460 40.965 -0.505 RESID 20 (L): H 8.012 8.012 7.776 0.236 RESID 21 (D): N 118.448 118.448 118.696 -0.248 RESID 21 (D): HA 4.456 4.456 4.419 0.037 RESID 21 (D): C 180.358 180.358 178.535 1.823 RESID 21 (D): CA 57.680 57.680 57.242 0.438 RESID 21 (D): CB 40.520 40.520 41.118 -0.598 RESID 21 (D): H 8.814 8.814 7.818 0.996 RESID 22 (E): N 122.661 122.661 120.142 2.519 RESID 22 (E): HA 3.742 3.742 4.032 -0.290 RESID 22 (E): C 178.371 178.371 178.130 0.241 RESID 22 (E): CA 59.240 59.240 58.520 0.720 RESID 22 (E): CB 28.780 28.780 29.415 -0.635 RESID 22 (E): H 8.544 8.544 7.911 0.633 RESID 23 (Y): N 114.768 114.768 116.613 -1.845 RESID 23 (Y): HA 4.250 4.250 4.372 -0.122 RESID 23 (Y): C 175.724 175.724 176.027 -0.303 RESID 23 (Y): CA 59.070 59.070 58.482 0.588 RESID 23 (Y): CB 39.020 39.020 38.903 0.117 RESID 23 (Y): H 7.522 7.522 7.656 -0.134 RESID 24 (G): N 110.449 110.449 108.339 2.110 RESID 24 (G): C 174.534 174.534 174.605 -0.071 RESID 24 (G): CA 47.120 47.120 45.249 1.871 RESID 24 (G): H 7.792 7.792 7.263 0.529 RESID 25 (V): N 122.714 122.714 120.352 2.362 RESID 25 (V): HA 3.959 3.959 4.014 -0.055 RESID 25 (V): C 176.266 176.266 175.811 0.455 RESID 25 (V): CA 62.000 62.000 62.299 -0.299 RESID 25 (V): CB 32.480 32.480 32.236 0.244 RESID 25 (V): H 8.393 8.393 8.008 0.385 RESID 26 (S): N 123.498 123.498 124.507 -1.009 RESID 26 (S): HA 4.351 4.351 4.384 -0.033 RESID 26 (S): C 173.513 173.513 173.235 0.278 RESID 26 (S): CA 59.040 59.040 58.347 0.693 RESID 26 (S): CB 63.530 63.530 61.608 1.922 RESID 26 (S): H 8.559 8.559 8.752 -0.193 RESID 27 (Y): N 119.756 119.756 121.562 -1.806 RESID 27 (Y): HA 4.983 4.983 4.954 0.029 RESID 27 (Y): C 172.355 172.355 175.149 -2.794 RESID 27 (Y): CA 55.750 55.750 54.250 1.500 RESID 27 (Y): CB 40.730 40.730 39.987 0.743 RESID 27 (Y): H 7.838 7.838 7.791 0.047 RESID 28 (E): N 123.126 123.126 124.472 -1.346 RESID 28 (E): HA 4.728 4.728 4.626 0.102 RESID 28 (E): CA 51.420 51.420 52.443 -1.023 RESID 28 (E): CB 31.790 31.790 30.192 1.598 RESID 28 (E): H 9.006 9.006 8.821 0.185 RESID 29 (P): HA 5.619 5.619 4.883 0.736 RESID 29 (P): C 177.276 177.276 175.941 1.335 RESID 29 (P): CA 61.820 61.820 62.884 -1.064 RESID 29 (P): CB 31.890 31.890 30.959 0.931 RESID 30 (I): N 127.043 127.043 119.137 7.906 RESID 30 (I): HA 4.104 4.104 4.443 -0.339 RESID 30 (I): C 174.948 174.948 174.225 0.723 RESID 30 (I): CA 60.360 60.360 58.792 1.568 RESID 30 (I): CB 42.210 42.210 40.598 1.612 RESID 30 (I): H 9.148 9.148 8.211 0.937 RESID 31 (D): N 128.946 128.946 124.520 4.426 RESID 31 (D): HA 4.892 4.892 5.329 -0.437 RESID 31 (D): C 176.373 176.373 177.168 -0.795 RESID 31 (D): CA 54.600 54.600 55.959 -1.359 RESID 31 (D): CB 42.920 42.920 42.205 0.715 RESID 31 (D): H 9.092 9.092 9.008 0.084 RESID 32 (I): N 127.576 127.576 126.081 1.495 RESID 32 (I): HA 4.092 4.092 4.102 -0.010 RESID 32 (I): C 174.013 174.013 176.397 -2.384 RESID 32 (I): CA 62.520 62.520 63.509 -0.989 RESID 32 (I): CB 40.750 40.750 38.557 2.192 RESID 32 (I): H 9.362 9.362 8.865 0.497 RESID 33 (V): N 123.498 123.498 118.701 4.797 RESID 33 (V): HA 3.643 3.643 3.861 -0.218 RESID 33 (V): C 176.819 176.819 177.960 -1.141 RESID 33 (V): CA 65.050 65.050 64.106 0.944 RESID 33 (V): CB 31.970 31.970 31.270 0.700 RESID 33 (V): H 8.445 8.445 8.068 0.377 RESID 34 (Q): N 119.897 119.897 118.941 0.956 RESID 34 (Q): HA 3.953 3.953 4.075 -0.122 RESID 34 (Q): C 176.734 176.734 176.280 0.454 RESID 34 (Q): CA 57.540 57.540 57.949 -0.409 RESID 34 (Q): CB 29.860 29.860 29.056 0.804 RESID 34 (Q): H 8.650 8.650 8.452 0.198 RESID 35 (H): N 118.090 118.090 116.270 1.820 RESID 35 (H): HA 4.964 4.964 4.934 0.029 RESID 35 (H): C 173.758 173.758 173.970 -0.212 RESID 35 (H): CA 53.660 53.660 54.915 -1.255 RESID 35 (H): CB 29.190 29.190 31.034 -1.843 RESID 35 (H): H 8.178 8.178 7.753 0.425 RESID 36 (T): N 118.794 118.794 119.537 -0.743 RESID 36 (T): HA 4.142 4.142 4.363 -0.221 RESID 36 (T): CA 62.080 62.080 62.529 -0.449 RESID 36 (T): CB 70.180 70.180 68.431 1.749 RESID 36 (T): H 7.468 7.468 7.526 -0.058 RESID 37 (P): HA 4.275 4.275 4.347 -0.072 RESID 37 (P): C 174.970 174.970 176.290 -1.320 RESID 37 (P): CA 62.970 62.970 62.532 0.438 RESID 37 (P): CB 29.430 29.430 31.565 -2.135 RESID 38 (T): N 111.512 111.512 112.687 -1.175 RESID 38 (T): HA 4.298 4.298 4.362 -0.064 RESID 38 (T): C 175.756 175.756 176.475 -0.719 RESID 38 (T): CA 60.700 60.700 61.045 -0.345 RESID 38 (T): CB 71.560 71.560 70.292 1.268 RESID 38 (T): H 8.220 8.220 8.038 0.182 RESID 39 (I): N 119.950 119.950 121.365 -1.415 RESID 39 (I): HA 3.677 3.677 3.849 -0.172 RESID 39 (I): C 177.871 177.871 177.756 0.115 RESID 39 (I): CA 67.100 67.100 65.491 1.609 RESID 39 (I): CB 38.140 38.140 37.594 0.545 RESID 39 (I): H 8.763 8.763 8.693 0.070 RESID 40 (N): N 116.189 116.189 117.488 -1.299 RESID 40 (N): HA 4.349 4.349 4.479 -0.130 RESID 40 (N): C 178.445 178.445 177.752 0.693 RESID 40 (N): CA 56.330 56.330 56.141 0.189 RESID 40 (N): CB 37.940 37.940 37.526 0.414 RESID 40 (N): H 8.180 8.180 8.435 -0.255 RESID 41 (E): N 121.970 121.970 120.832 1.138 RESID 41 (E): HA 3.915 3.915 4.050 -0.135 RESID 41 (E): C 180.093 180.093 178.855 1.238 RESID 41 (E): CA 59.590 59.590 58.985 0.605 RESID 41 (E): CB 29.750 29.750 29.150 0.600 RESID 41 (E): H 7.782 7.782 7.671 0.111 RESID 42 (F): N 118.929 118.929 119.250 -0.321 RESID 42 (F): HA 4.170 4.170 4.123 0.047 RESID 42 (F): C 178.488 178.488 177.551 0.937 RESID 42 (F): CA 63.020 63.020 61.955 1.065 RESID 42 (F): CB 39.230 39.230 38.651 0.579 RESID 42 (F): H 8.776 8.776 8.325 0.451 RESID 43 (K): N 118.820 118.820 118.378 0.442 RESID 43 (K): HA 3.795 3.795 4.012 -0.217 RESID 43 (K): C 179.816 179.816 179.393 0.423 RESID 43 (K): CA 61.150 61.150 59.551 1.599 RESID 43 (K): CB 32.240 32.240 31.964 0.276 RESID 43 (K): H 8.775 8.775 8.099 0.676 RESID 44 (T): N 118.754 118.754 117.462 1.292 RESID 44 (T): HA 3.894 3.894 4.093 -0.199 RESID 44 (T): C 175.214 175.214 176.552 -1.338 RESID 44 (T): CA 66.900 66.900 66.673 0.227 RESID 44 (T): CB 68.920 68.920 68.820 0.100 RESID 44 (T): H 7.959 7.959 7.904 0.055 RESID 45 (I): N 122.671 122.671 119.239 3.432 RESID 45 (I): HA 3.807 3.807 3.879 -0.072 RESID 45 (I): C 180.273 180.273 177.917 2.356 RESID 45 (I): CA 66.050 66.050 65.040 1.010 RESID 45 (I): CB 38.750 38.750 37.347 1.403 RESID 45 (I): H 8.100 8.100 7.832 0.268 RESID 46 (I): N 123.392 123.392 121.121 2.271 RESID 46 (I): HA 3.525 3.525 3.927 -0.402 RESID 46 (I): C 178.509 178.509 177.583 0.926 RESID 46 (I): CA 65.810 65.810 64.752 1.058 RESID 46 (I): CB 38.110 38.110 37.825 0.285 RESID 46 (I): H 8.778 8.778 8.132 0.646 RESID 47 (A): N 123.336 123.336 121.932 1.404 RESID 47 (A): HA 4.048 4.048 4.061 -0.013 RESID 47 (A): C 180.114 180.114 178.947 1.167 RESID 47 (A): CA 54.900 54.900 54.917 -0.017 RESID 47 (A): CB 18.330 18.330 18.417 -0.087 RESID 47 (A): H 8.232 8.232 7.749 0.483 RESID 48 (N): N 114.090 114.090 115.705 -1.615 RESID 48 (N): HA 4.490 4.490 4.596 -0.106 RESID 48 (N): C 177.776 177.776 178.003 -0.227 RESID 48 (N): CA 55.070 55.070 55.441 -0.370 RESID 48 (N): CB 38.670 38.670 39.185 -0.515 RESID 48 (N): H 8.464 8.464 8.057 0.407 RESID 49 (T): N 106.742 106.742 110.104 -3.362 RESID 49 (T): HA 4.471 4.471 4.633 -0.162 RESID 49 (T): C 176.968 176.968 176.021 0.947 RESID 49 (T): CA 62.550 62.550 63.532 -0.982 RESID 49 (T): CB 72.150 72.150 70.148 2.002 RESID 49 (T): H 8.035 8.035 8.088 -0.053 RESID 50 (G): N 112.246 112.246 111.542 0.704 RESID 50 (G): C 174.055 174.055 174.354 -0.299 RESID 50 (G): CA 45.940 45.940 45.137 0.803 RESID 50 (G): H 8.323 8.323 7.810 0.513 RESID 51 (V): N 121.212 121.212 118.731 2.481 RESID 51 (V): HA 3.875 3.875 4.135 -0.260 RESID 51 (V): C 173.120 173.120 175.592 -2.472 RESID 51 (V): CA 61.380 61.380 61.276 0.104 RESID 51 (V): CB 31.890 31.890 33.271 -1.381 RESID 51 (V): H 7.429 7.429 7.424 0.005 RESID 52 (E): N 126.158 126.158 125.765 0.393 RESID 52 (E): HA 4.109 4.109 4.244 -0.135 RESID 52 (E): C 178.190 178.190 176.818 1.372 RESID 52 (E): CA 56.240 56.240 57.064 -0.824 RESID 52 (E): CB 30.190 30.190 29.768 0.422 RESID 52 (E): H 7.881 7.881 8.548 -0.667 RESID 53 (I): N 125.807 125.807 125.193 0.614 RESID 53 (I): HA 3.424 3.424 3.850 -0.426 RESID 53 (I): C 177.425 177.425 176.327 1.098 RESID 53 (I): CA 65.780 65.780 63.366 2.414 RESID 53 (I): CB 37.960 37.960 38.101 -0.141 RESID 53 (I): H 8.430 8.430 8.701 -0.271 RESID 54 (N): N 116.588 116.588 117.639 -1.051 RESID 54 (N): HA 4.456 4.456 4.742 -0.286 RESID 54 (N): C 178.807 178.807 176.469 2.338 RESID 54 (N): CA 55.770 55.770 55.584 0.186 RESID 54 (N): CB 37.140 37.140 37.120 0.020 RESID 54 (N): H 8.585 8.585 8.512 0.073 RESID 55 (K): N 117.013 117.013 117.282 -0.269 RESID 55 (K): HA 4.102 4.102 4.219 -0.117 RESID 55 (K): C 176.819 176.819 177.239 -0.420 RESID 55 (K): CA 57.560 57.560 57.858 -0.298 RESID 55 (K): CB 32.180 32.180 32.062 0.118 RESID 55 (K): H 7.661 7.661 7.631 0.030 RESID 56 (L): N 114.768 114.768 119.020 -4.252 RESID 56 (L): HA 3.927 3.927 4.234 -0.307 RESID 56 (L): C 176.702 176.702 176.936 -0.234 RESID 56 (L): CA 55.920 55.920 55.663 0.258 RESID 56 (L): CB 42.020 42.020 41.874 0.146 RESID 56 (L): H 7.690 7.690 7.200 0.490 RESID 57 (F): N 114.558 114.558 117.215 -2.657 RESID 57 (F): HA 4.448 4.448 4.628 -0.180 RESID 57 (F): C 176.319 176.319 176.666 -0.347 RESID 57 (F): CA 58.470 58.470 58.822 -0.352 RESID 57 (F): CB 40.700 40.700 39.654 1.046 RESID 57 (F): H 7.032 7.032 7.486 -0.454 RESID 58 (N): N 118.674 118.674 120.817 -2.143 RESID 58 (N): HA 4.486 4.486 4.535 -0.049 RESID 58 (N): CA 51.540 51.540 53.822 -2.282 RESID 58 (N): CB 36.910 36.910 38.778 -1.868 RESID 58 (N): H 8.659 8.659 8.492 0.167 RESID 60 (H): HA 4.562 4.562 3.947 0.615 RESID 60 (H): C 176.309 176.309 176.776 -0.467 RESID 60 (H): CA 55.920 55.920 59.312 -3.392 RESID 60 (H): CB 30.890 30.890 28.341 2.549 RESID 61 (G): N 106.925 106.925 109.460 -2.535 RESID 61 (G): CA 45.180 45.180 46.855 -1.675 RESID 61 (G): H 7.284 7.284 8.612 -1.328 RESID 63 (K): HA 4.048 4.048 4.179 -0.131 RESID 63 (K): C 177.435 177.435 178.673 -1.238 RESID 63 (K): CA 58.300 58.300 59.037 -0.737 RESID 63 (K): CB 31.160 31.160 32.743 -1.583 RESID 64 (Y): N 119.737 119.737 120.272 -0.535 RESID 64 (Y): HA 3.656 3.656 4.039 -0.383 RESID 64 (Y): C 178.339 178.339 175.968 2.371 RESID 64 (Y): CA 61.610 61.610 61.937 -0.327 RESID 64 (Y): CB 38.900 38.900 38.740 0.160 RESID 64 (Y): H 7.644 7.644 8.019 -0.375 RESID 65 (R): N 118.236 118.236 114.793 3.443 RESID 65 (R): HA 4.210 4.210 4.383 -0.173 RESID 65 (R): C 179.816 179.816 177.525 2.291 RESID 65 (R): CA 59.090 59.090 56.826 2.264 RESID 65 (R): CB 30.160 30.160 30.346 -0.186 RESID 65 (R): H 7.358 7.358 7.438 -0.080 RESID 66 (E): N 123.063 123.063 121.385 1.678 RESID 66 (E): HA 3.917 3.917 4.186 -0.269 RESID 66 (E): C 178.626 178.626 177.875 0.751 RESID 66 (E): CA 59.450 59.450 58.769 0.681 RESID 66 (E): CB 29.690 29.690 29.705 -0.015 RESID 66 (E): H 8.789 8.789 7.820 0.969 RESID 67 (L): N 115.817 115.817 116.941 -1.124 RESID 67 (L): HA 4.130 4.130 4.234 -0.104 RESID 67 (L): C 176.171 176.171 176.966 -0.795 RESID 67 (L): CA 54.750 54.750 55.211 -0.461 RESID 67 (L): CB 42.020 42.020 42.596 -0.576 RESID 67 (L): H 7.907 7.907 7.778 0.129 RESID 68 (D): N 118.063 118.063 116.788 1.275 RESID 68 (D): HA 4.414 4.414 4.295 0.119 RESID 68 (D): C 177.521 177.521 176.880 0.641 RESID 68 (D): CA 54.400 54.400 54.663 -0.263 RESID 68 (D): CB 39.640 39.640 39.603 0.037 RESID 68 (D): H 7.878 7.878 7.774 0.104 RESID 69 (L): N 115.724 115.724 118.751 -3.027 RESID 69 (L): HA 3.439 3.439 3.735 -0.296 RESID 69 (L): C 177.584 177.584 177.950 -0.366 RESID 69 (L): CA 57.480 57.480 57.221 0.259 RESID 69 (L): CB 38.700 38.700 41.118 -2.418 RESID 69 (L): H 7.285 7.285 7.586 -0.301 RESID 70 (K): N 119.751 119.751 119.170 0.581 RESID 70 (K): HA 3.961 3.961 3.581 0.380 RESID 70 (K): C 177.903 177.903 178.133 -0.230 RESID 70 (K): CA 59.480 59.480 58.666 0.814 RESID 70 (K): CB 31.980 31.980 31.553 0.427 RESID 70 (K): H 8.601 8.601 7.279 1.322 RESID 71 (N): N 113.386 113.386 116.594 -3.208 RESID 71 (N): HA 4.726 4.726 4.427 0.299 RESID 71 (N): C 176.808 176.808 176.982 -0.174 RESID 71 (N): CA 54.370 54.370 55.913 -1.543 RESID 71 (N): CB 39.960 39.960 38.563 1.397 RESID 71 (N): H 6.965 6.965 7.735 -0.770 RESID 72 (K): N 118.475 118.475 119.005 -0.530 RESID 72 (K): HA 4.149 4.149 4.171 -0.022 RESID 72 (K): C 178.849 178.849 178.322 0.527 RESID 72 (K): CA 57.920 57.920 58.343 -0.423 RESID 72 (K): CB 34.030 34.030 32.671 1.359 RESID 72 (K): H 8.113 8.113 7.549 0.564 RESID 73 (L): N 120.458 120.458 119.925 0.533 RESID 73 (L): HA 3.599 3.599 3.942 -0.343 RESID 73 (L): C 178.126 178.126 178.102 0.024 RESID 73 (L): CA 58.830 58.830 57.129 1.701 RESID 73 (L): CB 40.900 40.900 41.717 -0.817 RESID 73 (L): H 8.549 8.549 7.954 0.595 RESID 74 (Q): N 112.719 112.719 114.380 -1.661 RESID 74 (Q): HA 4.178 4.178 4.138 0.040 RESID 74 (Q): C 176.883 176.883 177.282 -0.399 RESID 74 (Q): CA 57.250 57.250 57.763 -0.513 RESID 74 (Q): CB 28.430 28.430 28.782 -0.352 RESID 74 (Q): H 7.918 7.918 7.725 0.193 RESID 75 (T): N 108.336 108.336 113.896 -5.560 RESID 75 (T): HA 4.410 4.410 4.507 -0.097 RESID 75 (T): C 174.619 174.619 174.710 -0.091 RESID 75 (T): CA 61.760 61.760 61.741 0.019 RESID 75 (T): CB 69.950 69.950 69.764 0.185 RESID 75 (T): H 7.620 7.620 7.601 0.019 RESID 76 (L): N 122.754 122.754 119.986 2.768 RESID 76 (L): HA 4.488 4.488 4.736 -0.248 RESID 76 (L): C 177.234 177.234 175.973 1.261 RESID 76 (L): CA 54.190 54.190 53.512 0.678 RESID 76 (L): CB 44.040 44.040 42.608 1.433 RESID 76 (L): H 7.191 7.191 7.647 -0.456 RESID 77 (S): N 119.431 119.431 114.009 5.422 RESID 77 (S): HA 4.465 4.465 4.685 -0.220 RESID 77 (S): C 175.320 175.320 174.860 0.460 RESID 77 (S): CA 57.360 57.360 56.696 0.664 RESID 77 (S): CB 65.080 65.080 65.231 -0.151 RESID 77 (S): H 9.367 9.367 8.359 1.008 RESID 78 (D): N 122.766 122.766 122.380 0.386 RESID 78 (D): HA 4.195 4.195 4.317 -0.122 RESID 78 (D): C 178.211 178.211 177.866 0.345 RESID 78 (D): CA 58.470 58.470 58.203 0.267 RESID 78 (D): CB 39.460 39.460 40.675 -1.215 RESID 78 (D): H 9.055 9.055 8.875 0.180 RESID 79 (D): N 117.917 117.917 118.982 -1.065 RESID 79 (D): HA 4.275 4.275 4.398 -0.123 RESID 79 (D): C 179.179 179.179 178.234 0.945 RESID 79 (D): CA 58.000 58.000 57.423 0.577 RESID 79 (D): CB 40.310 40.310 40.793 -0.483 RESID 79 (D): H 8.245 8.245 8.775 -0.530 RESID 80 (E): N 120.229 120.229 119.000 1.229 RESID 80 (E): HA 3.917 3.917 4.376 -0.459 RESID 80 (E): C 180.369 180.369 179.053 1.316 RESID 80 (E): CA 59.300 59.300 58.562 0.738 RESID 80 (E): CB 30.920 30.920 29.710 1.210 RESID 80 (E): H 7.732 7.732 7.809 -0.078 RESID 81 (K): N 120.163 120.163 120.582 -0.419 RESID 81 (K): HA 3.846 3.846 4.292 -0.446 RESID 81 (K): C 177.956 177.956 179.070 -1.114 RESID 81 (K): CA 60.940 60.940 59.631 1.309 RESID 81 (K): CB 33.620 33.620 32.507 1.113 RESID 81 (K): H 8.340 8.340 7.483 0.857 RESID 82 (L): N 117.478 117.478 119.368 -1.890 RESID 82 (L): HA 3.673 3.673 3.608 0.065 RESID 82 (L): C 178.870 178.870 178.608 0.262 RESID 82 (L): CA 57.770 57.770 57.986 -0.216 RESID 82 (L): CB 41.750 41.750 41.588 0.162 RESID 82 (L): H 8.161 8.161 7.726 0.435 RESID 83 (E): N 119.824 119.824 119.068 0.756 RESID 83 (E): HA 3.740 3.740 3.958 -0.218 RESID 83 (E): C 179.009 179.009 179.638 -0.629 RESID 83 (E): CA 59.480 59.480 59.359 0.121 RESID 83 (E): CB 29.340 29.340 29.423 -0.083 RESID 83 (E): H 7.999 7.999 7.691 0.308 RESID 84 (L): N 119.684 119.684 120.047 -0.363 RESID 84 (L): HA 3.942 3.942 3.956 -0.014 RESID 84 (L): C 179.264 179.264 178.998 0.266 RESID 84 (L): CA 58.090 58.090 57.697 0.393 RESID 84 (L): CB 42.310 42.310 41.846 0.464 RESID 84 (L): H 7.470 7.470 7.712 -0.242 RESID 85 (L): N 119.086 119.086 118.540 0.546 RESID 85 (L): HA 3.384 3.384 3.650 -0.266 RESID 85 (L): C 176.064 176.064 179.039 -2.975 RESID 85 (L): CA 57.860 57.860 57.290 0.570 RESID 85 (L): CB 42.360 42.360 41.024 1.336 RESID 85 (L): H 7.726 7.726 7.672 0.054 RESID 86 (S): N 105.708 105.708 112.448 -6.740 RESID 86 (S): HA 4.283 4.283 4.689 -0.406 RESID 86 (S): C 176.351 176.351 175.697 0.654 RESID 86 (S): CA 60.380 60.380 60.415 -0.035 RESID 86 (S): CB 64.400 64.400 63.478 0.922 RESID 86 (S): H 7.617 7.617 7.886 -0.269 RESID 87 (S): N 115.392 115.392 115.667 -0.275 RESID 87 (S): HA 4.345 4.345 4.388 -0.043 RESID 87 (S): C 174.534 174.534 174.148 0.386 RESID 87 (S): CA 59.820 59.820 60.652 -0.832 RESID 87 (S): CB 64.340 64.340 63.960 0.380 RESID 87 (S): H 7.644 7.644 7.678 -0.034 RESID 88 (D): N 120.295 120.295 119.464 0.831 RESID 88 (D): HA 4.604 4.604 4.758 -0.154 RESID 88 (D): C 175.618 175.618 176.241 -0.623 RESID 88 (D): CA 54.010 54.010 53.554 0.456 RESID 88 (D): CB 41.020 41.020 43.434 -2.414 RESID 88 (D): H 7.104 7.104 7.545 -0.441 RESID 89 (G): N 111.841 111.841 112.323 -0.482 RESID 89 (G): C 176.171 176.171 175.299 0.872 RESID 89 (G): CA 47.680 47.680 46.899 0.781 RESID 89 (G): H 9.325 9.325 8.733 0.592 RESID 90 (M): N 117.877 117.877 117.845 0.032 RESID 90 (M): HA 4.075 4.075 4.359 -0.283 RESID 90 (M): C 178.456 178.456 178.597 -0.141 RESID 90 (M): CA 56.400 56.400 56.313 0.087 RESID 90 (M): CB 30.540 30.540 31.883 -1.343 RESID 90 (M): H 8.593 8.593 7.575 1.018 RESID 91 (L): N 118.027 118.027 119.718 -1.691 RESID 91 (L): HA 4.279 4.279 4.165 0.114 RESID 91 (L): C 176.298 176.298 176.754 -0.456 RESID 91 (L): CA 55.460 55.460 56.841 -1.381 RESID 91 (L): CB 43.130 43.130 41.932 1.198 RESID 91 (L): H 8.224 8.224 7.711 0.513 RESID 92 (V): N 120.960 120.960 116.947 4.013 RESID 92 (V): HA 4.001 4.001 4.254 -0.253 RESID 92 (V): C 175.990 175.990 176.180 -0.190 RESID 92 (V): CA 61.150 61.150 61.870 -0.720 RESID 92 (V): CB 32.270 32.270 32.561 -0.291 RESID 92 (V): H 7.093 7.093 7.154 -0.061 RESID 93 (K): N 130.687 130.687 126.102 4.585 RESID 93 (K): HA 3.706 3.706 4.167 -0.461 RESID 93 (K): C 171.855 171.855 177.165 -5.310 RESID 93 (K): CA 57.920 57.920 56.751 1.169 RESID 93 (K): CB 32.800 32.800 31.630 1.170 RESID 93 (K): H 8.442 8.442 8.065 0.377 RESID 94 (R): N 115.791 115.791 123.982 -8.191 RESID 94 (R): H 7.676 7.676 8.489 -0.813 RESID 95 (P): C 175.108 175.108 175.513 -0.405 RESID 96 (L): N 128.494 128.494 126.353 2.141 RESID 96 (L): HA 4.981 4.981 5.271 -0.290 RESID 96 (L): C 173.216 173.216 173.961 -0.745 RESID 96 (L): CA 54.870 54.870 54.104 0.766 RESID 96 (L): CB 43.660 43.660 46.705 -3.045 RESID 96 (L): H 8.246 8.246 8.885 -0.639 RESID 97 (A): N 131.035 131.035 128.084 2.951 RESID 97 (A): HA 5.870 5.870 5.345 0.525 RESID 97 (A): C 174.938 174.938 174.916 0.022 RESID 97 (A): CA 49.850 49.850 50.831 -0.981 RESID 97 (A): CB 20.070 20.070 21.913 -1.843 RESID 97 (A): H 8.839 8.839 9.174 -0.335 RESID 98 (V): N 119.830 119.830 124.590 -4.760 RESID 98 (V): HA 5.556 5.556 5.349 0.207 RESID 98 (V): C 173.896 173.896 173.714 0.182 RESID 98 (V): CA 59.270 59.270 60.299 -1.029 RESID 98 (V): CB 35.970 35.970 36.754 -0.784 RESID 98 (V): H 8.824 8.824 8.694 0.130 RESID 99 (M): N 127.537 127.537 122.473 5.064 RESID 99 (M): HA 4.430 4.430 5.051 -0.621 RESID 99 (M): CA 56.710 56.710 54.047 2.663 RESID 99 (M): CB 31.050 31.050 36.612 -5.562 RESID 99 (M): H 8.873 8.873 8.955 -0.082 RESID 100 (G): C 173.024 173.024 173.395 -0.371 RESID 100 (G): CA 47.970 47.970 45.803 2.167 RESID 101 (D): N 124.308 124.308 117.576 6.732 RESID 101 (D): HA 4.199 4.199 4.619 -0.420 RESID 101 (D): C 175.172 175.172 174.922 0.250 RESID 101 (D): CA 53.310 53.310 54.733 -1.423 RESID 101 (D): CB 40.170 40.170 41.347 -1.177 RESID 101 (D): H 8.257 8.257 7.744 0.513 RESID 102 (K): N 121.002 121.002 119.316 1.686 RESID 102 (K): HA 4.406 4.406 4.660 -0.254 RESID 102 (K): C 174.257 174.257 174.387 -0.130 RESID 102 (K): CA 55.370 55.370 54.961 0.409 RESID 102 (K): CB 36.230 36.230 34.471 1.759 RESID 102 (K): H 8.108 8.108 8.065 0.043 RESID 103 (I): N 118.488 118.488 119.902 -1.414 RESID 103 (I): HA 5.859 5.859 5.180 0.679 RESID 103 (I): C 173.652 173.652 173.791 -0.139 RESID 103 (I): CA 58.620 58.620 59.901 -1.281 RESID 103 (I): CB 42.250 42.250 42.191 0.058 RESID 103 (I): H 8.038 8.038 8.068 -0.030 RESID 104 (T): N 115.441 115.441 118.282 -2.841 RESID 104 (T): HA 4.524 4.524 4.685 -0.161 RESID 104 (T): C 173.503 173.503 172.490 1.013 RESID 104 (T): CA 60.660 60.660 60.825 -0.165 RESID 104 (T): CB 72.460 72.460 71.906 0.554 RESID 104 (T): H 9.360 9.360 9.308 0.052 RESID 105 (L): N 123.352 123.352 126.685 -3.333 RESID 105 (L): HA 5.023 5.023 4.678 0.345 RESID 105 (L): C 178.860 178.860 178.159 0.701 RESID 105 (L): CA 53.040 53.040 54.694 -1.654 RESID 105 (L): CB 44.290 44.290 43.888 0.402 RESID 105 (L): H 8.857 8.857 8.519 0.338 RESID 106 (G): N 108.363 108.363 113.849 -5.486 RESID 106 (G): C 172.100 172.100 173.778 -1.678 RESID 106 (G): CA 44.870 44.870 44.772 0.098 RESID 106 (G): H 8.241 8.241 8.539 -0.298 RESID 107 (F): HA 4.688 4.688 4.623 0.065 RESID 107 (F): CA 58.000 58.000 57.061 0.939 RESID 107 (F): CB 41.620 41.620 38.421 3.199 RESID 108 (K): N 129.677 129.677 127.774 1.903 RESID 108 (K): HA 3.902 3.902 4.174 -0.272 RESID 108 (K): CA 54.650 54.650 54.030 0.620 RESID 108 (K): CB 34.130 34.130 31.084 3.046 RESID 108 (K): H 7.351 7.351 7.326 0.025 RESID 109 (E): HA 2.960 2.960 3.273 -0.313 RESID 109 (E): C 177.255 177.255 176.690 0.565 RESID 109 (E): CA 60.840 60.840 59.969 0.871 RESID 109 (E): CB 29.300 29.300 29.242 0.058 RESID 110 (D): N 115.831 115.831 118.543 -2.712 RESID 110 (D): HA 4.157 4.157 4.283 -0.126 RESID 110 (D): C 178.456 178.456 178.465 -0.009 RESID 110 (D): CA 56.910 56.910 57.940 -1.030 RESID 110 (D): CB 39.210 39.210 40.276 -1.066 RESID 110 (D): H 8.654 8.654 8.370 0.284 RESID 111 (Q): N 119.458 119.458 117.237 2.221 RESID 111 (Q): HA 4.081 4.081 3.949 0.132 RESID 111 (Q): C 179.189 179.189 178.422 0.767 RESID 111 (Q): CA 58.140 58.140 58.492 -0.352 RESID 111 (Q): CB 28.850 28.850 28.105 0.745 RESID 111 (Q): H 6.993 6.993 8.316 -1.323 RESID 112 (Y): N 124.973 124.973 119.385 5.588 RESID 112 (Y): HA 3.927 3.927 4.261 -0.334 RESID 112 (Y): C 178.254 178.254 177.989 0.265 RESID 112 (Y): CA 62.690 62.690 60.321 2.369 RESID 112 (Y): CB 36.660 36.660 37.707 -1.047 RESID 112 (Y): H 8.289 8.289 8.025 0.264 RESID 113 (K): N 118.329 118.329 119.042 -0.713 RESID 113 (K): HA 3.913 3.913 4.137 -0.224 RESID 113 (K): C 178.296 178.296 178.171 0.125 RESID 113 (K): CA 60.080 60.080 58.774 1.306 RESID 113 (K): CB 32.810 32.810 31.925 0.885 RESID 113 (K): H 8.310 8.310 7.971 0.339 RESID 114 (E): N 115.605 115.605 118.766 -3.161 RESID 114 (E): HA 3.896 3.896 4.273 -0.377 RESID 114 (E): C 177.308 177.308 177.794 -0.486 RESID 114 (E): CA 58.310 58.310 58.343 -0.033 RESID 114 (E): CB 30.140 30.140 30.018 0.122 RESID 114 (E): H 7.603 7.603 7.823 -0.220 RESID 115 (T): N 112.256 112.256 113.702 -1.446 RESID 115 (T): HA 3.666 3.666 4.180 -0.514 RESID 115 (T): C 174.672 174.672 175.105 -0.433 RESID 115 (T): CA 65.710 65.710 64.780 0.930 RESID 115 (T): CB 68.700 68.700 69.500 -0.800 RESID 115 (T): H 7.591 7.591 7.743 -0.152 RESID 116 (W): N 116.495 116.495 119.197 -2.702 RESID 116 (W): HA 5.303 5.303 4.492 0.811 RESID 116 (W): C 176.553 176.553 176.546 0.007 RESID 116 (W): CA 55.620 55.620 58.063 -2.443 RESID 116 (W): CB 31.430 31.430 30.167 1.263 RESID 116 (W): H 7.661 7.661 7.506 0.155 RESID 117 (L): N 116.588 116.588 116.080 0.508 RESID 117 (L): HA 4.602 4.602 4.475 0.127 RESID 117 (L): C 175.788 175.788 176.736 -0.948 RESID 117 (L): CA 53.860 53.860 54.040 -0.180 RESID 117 (L): CB 40.880 40.880 42.907 -2.026 RESID 117 (L): H 6.922 6.922 7.372 -0.450 N HA C CA CB H RESID 3 (K): -0.218 0.263 -2.378 1.398 2.470 0.050 RESID 4 (F): 1.058 0.081 -1.269 0.691 3.612 0.289 RESID 5 (Y): -2.142 -0.310 1.023 0.486 -0.008 0.695 RESID 6 (Q): -3.644 -0.559 -1.680 0.344 -2.515 0.550 RESID 7 (Y): -2.130 -0.388 ----- -1.046 0.298 -1.592 RESID 12 (T): ----- 0.118 0.264 -1.186 0.102 ----- RESID 13 (C): -3.476 0.112 -1.356 0.267 6.001 0.672 RESID 14 (K): 1.517 -0.154 0.037 0.781 0.327 0.137 RESID 15 (K): -0.393 -0.499 -1.142 0.807 0.859 0.029 RESID 16 (A): 1.385 -1.377 -1.395 -0.765 0.906 -1.109 RESID 17 (A): -0.521 0.013 -0.742 0.202 -0.927 0.121 RESID 18 (K): -3.516 -0.100 0.186 0.626 0.165 -0.204 RESID 19 (F): 0.446 -0.031 -0.450 -0.149 -0.126 -0.453 RESID 20 (L): 0.588 0.250 1.460 0.775 -0.505 0.236 RESID 21 (D): -0.248 0.037 1.823 0.438 -0.598 0.996 RESID 22 (E): 2.519 -0.290 0.241 0.720 -0.635 0.633 RESID 23 (Y): -1.845 -0.122 -0.303 0.588 0.117 -0.134 RESID 24 (G): 2.110 ----- -0.071 1.871 ----- 0.529 RESID 25 (V): 2.362 -0.055 0.455 -0.299 0.244 0.385 RESID 26 (S): -1.009 -0.033 0.278 0.693 1.922 -0.193 RESID 27 (Y): -1.806 0.029 -2.794 1.500 0.743 0.047 RESID 28 (E): -1.346 0.102 ----- -1.023 1.598 0.185 RESID 29 (P): ----- 0.736 1.335 -1.064 0.931 ----- RESID 30 (I): 7.906 -0.339 0.723 1.568 1.612 0.937 RESID 31 (D): 4.426 -0.437 -0.795 -1.359 0.715 0.084 RESID 32 (I): 1.495 -0.010 -2.384 -0.989 2.192 0.497 RESID 33 (V): 4.797 -0.218 -1.141 0.944 0.700 0.377 RESID 34 (Q): 0.956 -0.122 0.454 -0.409 0.804 0.198 RESID 35 (H): 1.820 0.029 -0.212 -1.255 -1.843 0.425 RESID 36 (T): -0.743 -0.221 ----- -0.449 1.749 -0.058 RESID 37 (P): ----- -0.072 -1.320 0.438 -2.135 ----- RESID 38 (T): -1.175 -0.064 -0.719 -0.345 1.268 0.182 RESID 39 (I): -1.415 -0.172 0.115 1.609 0.545 0.070 RESID 40 (N): -1.299 -0.130 0.693 0.189 0.414 -0.255 RESID 41 (E): 1.138 -0.135 1.238 0.605 0.600 0.111 RESID 42 (F): -0.321 0.047 0.937 1.065 0.579 0.451 RESID 43 (K): 0.442 -0.217 0.423 1.599 0.276 0.676 RESID 44 (T): 1.292 -0.199 -1.338 0.227 0.100 0.055 RESID 45 (I): 3.432 -0.072 2.356 1.010 1.403 0.268 RESID 46 (I): 2.271 -0.402 0.926 1.058 0.285 0.646 RESID 47 (A): 1.404 -0.013 1.167 -0.017 -0.087 0.483 RESID 48 (N): -1.615 -0.106 -0.227 -0.370 -0.515 0.407 RESID 49 (T): -3.362 -0.162 0.947 -0.982 2.002 -0.053 RESID 50 (G): 0.704 ----- -0.299 0.803 ----- 0.513 RESID 51 (V): 2.481 -0.260 -2.472 0.104 -1.381 0.005 RESID 52 (E): 0.393 -0.135 1.372 -0.824 0.422 -0.667 RESID 53 (I): 0.614 -0.426 1.098 2.414 -0.141 -0.271 RESID 54 (N): -1.051 -0.286 2.338 0.186 0.020 0.073 RESID 55 (K): -0.269 -0.117 -0.420 -0.298 0.118 0.030 RESID 56 (L): -4.252 -0.307 -0.234 0.258 0.146 0.490 RESID 57 (F): -2.657 -0.180 -0.347 -0.352 1.046 -0.454 RESID 58 (N): -2.143 -0.049 ----- -2.282 -1.868 0.167 RESID 60 (H): ----- 0.615 -0.467 -3.392 2.549 ----- RESID 61 (G): -2.535 ----- ----- -1.675 ----- -1.328 RESID 63 (K): ----- -0.131 -1.238 -0.737 -1.583 ----- RESID 64 (Y): -0.535 -0.383 2.371 -0.327 0.160 -0.375 RESID 65 (R): 3.443 -0.173 2.291 2.264 -0.186 -0.080 RESID 66 (E): 1.678 -0.269 0.751 0.681 -0.015 0.969 RESID 67 (L): -1.124 -0.104 -0.795 -0.461 -0.576 0.129 RESID 68 (D): 1.275 0.119 0.641 -0.263 0.037 0.104 RESID 69 (L): -3.027 -0.296 -0.366 0.259 -2.418 -0.301 RESID 70 (K): 0.581 0.380 -0.230 0.814 0.427 1.322 RESID 71 (N): -3.208 0.299 -0.174 -1.543 1.397 -0.770 RESID 72 (K): -0.530 -0.022 0.527 -0.423 1.359 0.564 RESID 73 (L): 0.533 -0.343 0.024 1.701 -0.817 0.595 RESID 74 (Q): -1.661 0.040 -0.399 -0.513 -0.352 0.193 RESID 75 (T): -5.560 -0.097 -0.091 0.019 0.185 0.019 RESID 76 (L): 2.768 -0.248 1.261 0.678 1.433 -0.456 RESID 77 (S): 5.422 -0.220 0.460 0.664 -0.151 1.008 RESID 78 (D): 0.386 -0.122 0.345 0.267 -1.215 0.180 RESID 79 (D): -1.065 -0.123 0.945 0.577 -0.483 -0.530 RESID 80 (E): 1.229 -0.459 1.316 0.738 1.210 -0.078 RESID 81 (K): -0.419 -0.446 -1.114 1.309 1.113 0.857 RESID 82 (L): -1.890 0.065 0.262 -0.216 0.162 0.435 RESID 83 (E): 0.756 -0.218 -0.629 0.121 -0.083 0.308 RESID 84 (L): -0.363 -0.014 0.266 0.393 0.464 -0.242 RESID 85 (L): 0.546 -0.266 -2.975 0.570 1.336 0.054 RESID 86 (S): -6.740 -0.406 0.654 -0.035 0.922 -0.269 RESID 87 (S): -0.275 -0.043 0.386 -0.832 0.380 -0.034 RESID 88 (D): 0.831 -0.154 -0.623 0.456 -2.414 -0.441 RESID 89 (G): -0.482 ----- 0.872 0.781 ----- 0.592 RESID 90 (M): 0.032 -0.283 -0.141 0.087 -1.343 1.018 RESID 91 (L): -1.691 0.114 -0.456 -1.381 1.198 0.513 RESID 92 (V): 4.013 -0.253 -0.190 -0.720 -0.291 -0.061 RESID 93 (K): 4.585 -0.461 -5.310 1.169 1.170 0.377 RESID 94 (R): -8.191 ----- ----- ----- ----- -0.813 RESID 95 (P): ----- ----- -0.405 ----- ----- ----- RESID 96 (L): 2.141 -0.290 -0.745 0.766 -3.045 -0.639 RESID 97 (A): 2.951 0.525 0.022 -0.981 -1.843 -0.335 RESID 98 (V): -4.760 0.207 0.182 -1.029 -0.784 0.130 RESID 99 (M): 5.064 -0.621 ----- 2.663 -5.562 -0.082 RESID 100 (G): ----- ----- -0.371 2.167 ----- ----- RESID 101 (D): 6.732 -0.420 0.250 -1.423 -1.177 0.513 RESID 102 (K): 1.686 -0.254 -0.130 0.409 1.759 0.043 RESID 103 (I): -1.414 0.679 -0.139 -1.281 0.058 -0.030 RESID 104 (T): -2.841 -0.161 1.013 -0.165 0.554 0.052 RESID 105 (L): -3.333 0.345 0.701 -1.654 0.402 0.338 RESID 106 (G): -5.486 ----- -1.678 0.098 ----- -0.298 RESID 107 (F): ----- 0.065 ----- 0.939 3.199 ----- RESID 108 (K): 1.903 -0.272 ----- 0.620 3.046 0.025 RESID 109 (E): ----- -0.313 0.565 0.871 0.058 ----- RESID 110 (D): -2.712 -0.126 -0.009 -1.030 -1.066 0.284 RESID 111 (Q): 2.221 0.132 0.767 -0.352 0.745 -1.323 RESID 112 (Y): 5.588 -0.334 0.265 2.369 -1.047 0.264 RESID 113 (K): -0.713 -0.224 0.125 1.306 0.885 0.339 RESID 114 (E): -3.161 -0.377 -0.486 -0.033 0.122 -0.220 RESID 115 (T): -1.446 -0.514 -0.433 0.930 -0.800 -0.152 RESID 116 (W): -2.702 0.811 0.007 -2.443 1.263 0.155 RESID 117 (L): 0.508 0.127 -0.948 -0.180 -2.026 -0.450 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 101 Average Difference: 0.040 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 114 Average Difference: 0.092 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 101 Average Difference: 0.074 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 108 Average Difference: -0.139 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 102 Average Difference: -0.254 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 101 Average Difference: -0.085 +/- 0.512 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 125.925 -1.577 RESID 2 (I): HA 3.576 3.576 3.917 -0.341 RESID 2 (I): C 175.884 175.884 175.810 0.074 RESID 2 (I): CA 62.790 62.790 61.738 1.052 RESID 2 (I): CB 40.400 40.400 38.168 2.232 RESID 2 (I): H 7.539 7.539 8.589 -1.050 RESID 3 (K): N 128.600 128.600 127.188 1.412 RESID 3 (K): HA 4.335 4.335 4.313 0.022 RESID 3 (K): C 173.322 173.322 175.583 -2.261 RESID 3 (K): CA 56.630 56.630 54.374 2.256 RESID 3 (K): CB 32.800 32.800 30.849 1.951 RESID 3 (K): H 8.524 8.524 8.591 -0.068 RESID 4 (F): N 128.560 128.560 127.175 1.385 RESID 4 (F): HA 4.835 4.835 4.737 0.098 RESID 4 (F): C 172.546 172.546 173.932 -1.386 RESID 4 (F): CA 56.570 56.570 56.024 0.546 RESID 4 (F): CB 42.600 42.600 39.189 3.411 RESID 4 (F): H 8.412 8.412 8.087 0.325 RESID 5 (Y): N 125.785 125.785 127.266 -1.481 RESID 5 (Y): HA 5.126 5.126 5.184 -0.058 RESID 5 (Y): C 175.852 175.852 175.306 0.546 RESID 5 (Y): CA 57.980 57.980 57.966 0.014 RESID 5 (Y): CB 38.550 38.550 38.883 -0.333 RESID 5 (Y): H 9.313 9.313 8.462 0.851 RESID 6 (Q): N 117.436 117.436 119.373 -1.937 RESID 6 (Q): HA 4.622 4.622 4.813 -0.191 RESID 6 (Q): C 171.951 171.951 173.404 -1.453 RESID 6 (Q): CA 53.430 53.430 53.606 -0.176 RESID 6 (Q): CB 30.490 30.490 32.586 -2.096 RESID 6 (Q): H 9.110 9.110 8.638 0.472 RESID 7 (Y): N 116.309 116.309 120.457 -4.148 RESID 7 (Y): HA 4.953 4.953 4.708 0.245 RESID 7 (Y): CA 56.130 56.130 58.760 -2.630 RESID 7 (Y): CB 42.860 42.860 40.652 2.208 RESID 7 (Y): H 7.075 7.075 8.463 -1.388 RESID 12 (T): HA 3.868 3.868 3.956 -0.088 RESID 12 (T): C 176.203 176.203 176.514 -0.311 RESID 12 (T): CA 65.930 65.930 65.981 -0.051 RESID 12 (T): CB 68.630 68.630 68.725 -0.095 RESID 13 (C): N 116.721 116.721 121.567 -4.846 RESID 13 (C): HA 4.231 4.231 4.084 0.147 RESID 13 (C): C 174.938 174.938 176.519 -1.581 RESID 13 (C): CA 63.790 63.790 63.047 0.743 RESID 13 (C): CB 33.590 33.590 27.674 5.916 RESID 13 (C): H 8.441 8.441 8.522 -0.081 RESID 14 (K): N 119.429 119.429 118.361 1.068 RESID 14 (K): HA 4.037 4.037 4.168 -0.131 RESID 14 (K): C 179.370 179.370 179.305 0.065 RESID 14 (K): CA 59.150 59.150 58.792 0.358 RESID 14 (K): CB 32.270 32.270 32.190 0.080 RESID 14 (K): H 7.805 7.805 7.828 -0.023 RESID 15 (K): N 119.379 119.379 120.108 -0.729 RESID 15 (K): HA 3.677 3.677 4.181 -0.504 RESID 15 (K): C 177.999 177.999 179.137 -1.138 RESID 15 (K): CA 59.270 59.270 59.365 -0.095 RESID 15 (K): CB 32.630 32.630 32.371 0.259 RESID 15 (K): H 7.612 7.612 7.524 0.088 RESID 16 (A): N 122.940 122.940 121.713 1.227 RESID 16 (A): HA 2.906 2.906 4.273 -1.367 RESID 16 (A): C 177.999 177.999 179.165 -1.166 RESID 16 (A): CA 54.370 54.370 54.880 -0.511 RESID 16 (A): CB 19.270 19.270 18.299 0.971 RESID 16 (A): H 7.346 7.346 8.469 -1.123 RESID 17 (A): N 120.093 120.093 120.738 -0.645 RESID 17 (A): HA 2.965 2.965 2.818 0.147 RESID 17 (A): C 178.466 178.466 179.027 -0.561 RESID 17 (A): CA 54.870 54.870 54.472 0.398 RESID 17 (A): CB 17.270 17.270 18.074 -0.804 RESID 17 (A): H 7.959 7.959 7.888 0.071 RESID 18 (K): N 115.894 115.894 119.429 -3.535 RESID 18 (K): HA 3.965 3.965 4.061 -0.096 RESID 18 (K): C 178.647 178.647 178.495 0.152 RESID 18 (K): CA 58.910 58.910 58.461 0.449 RESID 18 (K): CB 32.180 32.180 32.049 0.131 RESID 18 (K): H 7.565 7.565 7.783 -0.218 RESID 19 (F): N 120.854 120.854 120.431 0.423 RESID 19 (F): HA 4.239 4.239 4.314 -0.075 RESID 19 (F): C 176.925 176.925 177.158 -0.233 RESID 19 (F): CA 61.730 61.730 60.913 0.817 RESID 19 (F): CB 39.140 39.140 38.984 0.156 RESID 19 (F): H 7.496 7.496 7.752 -0.256 RESID 20 (L): N 118.913 118.913 118.879 0.034 RESID 20 (L): HA 3.898 3.898 3.537 0.361 RESID 20 (L): C 179.657 179.657 178.301 1.356 RESID 20 (L): CA 58.330 58.330 57.774 0.556 RESID 20 (L): CB 40.460 40.460 40.974 -0.514 RESID 20 (L): H 8.012 8.012 7.694 0.318 RESID 21 (D): N 118.448 118.448 118.792 -0.344 RESID 21 (D): HA 4.456 4.456 4.485 -0.029 RESID 21 (D): C 180.358 180.358 178.373 1.985 RESID 21 (D): CA 57.680 57.680 57.073 0.607 RESID 21 (D): CB 40.520 40.520 41.173 -0.653 RESID 21 (D): H 8.814 8.814 7.867 0.947 RESID 22 (E): N 122.661 122.661 119.062 3.599 RESID 22 (E): HA 3.742 3.742 4.087 -0.345 RESID 22 (E): C 178.371 178.371 178.309 0.062 RESID 22 (E): CA 59.240 59.240 58.842 0.398 RESID 22 (E): CB 28.780 28.780 29.838 -1.058 RESID 22 (E): H 8.544 8.544 7.737 0.807 RESID 23 (Y): N 114.768 114.768 116.519 -1.751 RESID 23 (Y): HA 4.250 4.250 4.386 -0.136 RESID 23 (Y): C 175.724 175.724 175.427 0.297 RESID 23 (Y): CA 59.070 59.070 58.416 0.654 RESID 23 (Y): CB 39.020 39.020 38.234 0.785 RESID 23 (Y): H 7.522 7.522 7.787 -0.265 RESID 24 (G): N 110.449 110.449 107.438 3.011 RESID 24 (G): C 174.534 174.534 174.677 -0.143 RESID 24 (G): CA 47.120 47.120 45.533 1.587 RESID 24 (G): H 7.792 7.792 7.308 0.484 RESID 25 (V): N 122.714 122.714 119.952 2.762 RESID 25 (V): HA 3.959 3.959 4.130 -0.171 RESID 25 (V): C 176.266 176.266 175.809 0.457 RESID 25 (V): CA 62.000 62.000 61.754 0.246 RESID 25 (V): CB 32.480 32.480 32.594 -0.114 RESID 25 (V): H 8.393 8.393 8.026 0.367 RESID 26 (S): N 123.498 123.498 123.119 0.379 RESID 26 (S): HA 4.351 4.351 4.460 -0.109 RESID 26 (S): C 173.513 173.513 174.060 -0.547 RESID 26 (S): CA 59.040 59.040 58.245 0.795 RESID 26 (S): CB 63.530 63.530 62.152 1.378 RESID 26 (S): H 8.559 8.559 8.688 -0.129 RESID 27 (Y): N 119.756 119.756 122.576 -2.820 RESID 27 (Y): HA 4.983 4.983 4.976 0.007 RESID 27 (Y): C 172.355 172.355 174.965 -2.610 RESID 27 (Y): CA 55.750 55.750 54.631 1.119 RESID 27 (Y): CB 40.730 40.730 40.465 0.265 RESID 27 (Y): H 7.838 7.838 7.824 0.014 RESID 28 (E): N 123.126 123.126 119.943 3.183 RESID 28 (E): HA 4.728 4.728 4.715 0.013 RESID 28 (E): CA 51.420 51.420 52.033 -0.613 RESID 28 (E): CB 31.790 31.790 32.079 -0.289 RESID 28 (E): H 9.006 9.006 8.776 0.230 RESID 29 (P): HA 5.619 5.619 5.079 0.540 RESID 29 (P): C 177.276 177.276 176.088 1.188 RESID 29 (P): CA 61.820 61.820 62.738 -0.918 RESID 29 (P): CB 31.890 31.890 30.742 1.148 RESID 30 (I): N 127.043 127.043 119.203 7.840 RESID 30 (I): HA 4.104 4.104 4.076 0.028 RESID 30 (I): C 174.948 174.948 174.585 0.363 RESID 30 (I): CA 60.360 60.360 58.913 1.447 RESID 30 (I): CB 42.210 42.210 39.064 3.146 RESID 30 (I): H 9.148 9.148 7.888 1.260 RESID 31 (D): N 128.946 128.946 125.343 3.603 RESID 31 (D): HA 4.892 4.892 5.090 -0.198 RESID 31 (D): C 176.373 176.373 177.294 -0.921 RESID 31 (D): CA 54.600 54.600 56.305 -1.705 RESID 31 (D): CB 42.920 42.920 41.659 1.261 RESID 31 (D): H 9.092 9.092 8.645 0.447 RESID 32 (I): N 127.576 127.576 127.377 0.199 RESID 32 (I): HA 4.092 4.092 4.175 -0.083 RESID 32 (I): C 174.013 174.013 176.315 -2.302 RESID 32 (I): CA 62.520 62.520 63.546 -1.026 RESID 32 (I): CB 40.750 40.750 38.601 2.149 RESID 32 (I): H 9.362 9.362 8.936 0.426 RESID 33 (V): N 123.498 123.498 117.639 5.859 RESID 33 (V): HA 3.643 3.643 3.924 -0.281 RESID 33 (V): C 176.819 176.819 177.318 -0.499 RESID 33 (V): CA 65.050 65.050 63.489 1.561 RESID 33 (V): CB 31.970 31.970 31.130 0.840 RESID 33 (V): H 8.445 8.445 8.034 0.411 RESID 34 (Q): N 119.897 119.897 118.463 1.434 RESID 34 (Q): HA 3.953 3.953 4.173 -0.220 RESID 34 (Q): C 176.734 176.734 176.456 0.278 RESID 34 (Q): CA 57.540 57.540 57.714 -0.173 RESID 34 (Q): CB 29.860 29.860 29.414 0.446 RESID 34 (Q): H 8.650 8.650 8.287 0.363 RESID 35 (H): N 118.090 118.090 117.905 0.185 RESID 35 (H): HA 4.964 4.964 4.968 -0.004 RESID 35 (H): C 173.758 173.758 173.797 -0.039 RESID 35 (H): CA 53.660 53.660 54.715 -1.055 RESID 35 (H): CB 29.190 29.190 30.305 -1.115 RESID 35 (H): H 8.178 8.178 7.970 0.208 RESID 36 (T): N 118.794 118.794 118.407 0.387 RESID 36 (T): HA 4.142 4.142 4.606 -0.464 RESID 36 (T): CA 62.080 62.080 61.704 0.376 RESID 36 (T): CB 70.180 70.180 69.079 1.101 RESID 36 (T): H 7.468 7.468 7.754 -0.286 RESID 37 (P): HA 4.275 4.275 4.375 -0.100 RESID 37 (P): C 174.970 174.970 176.239 -1.269 RESID 37 (P): CA 62.970 62.970 62.497 0.473 RESID 37 (P): CB 29.430 29.430 31.623 -2.193 RESID 38 (T): N 111.512 111.512 112.728 -1.216 RESID 38 (T): HA 4.298 4.298 4.370 -0.072 RESID 38 (T): C 175.756 175.756 176.413 -0.657 RESID 38 (T): CA 60.700 60.700 61.040 -0.340 RESID 38 (T): CB 71.560 71.560 70.277 1.283 RESID 38 (T): H 8.220 8.220 8.009 0.211 RESID 39 (I): N 119.950 119.950 121.757 -1.807 RESID 39 (I): HA 3.677 3.677 3.846 -0.169 RESID 39 (I): C 177.871 177.871 177.908 -0.037 RESID 39 (I): CA 67.100 67.100 65.715 1.385 RESID 39 (I): CB 38.140 38.140 37.721 0.419 RESID 39 (I): H 8.763 8.763 8.697 0.066 RESID 40 (N): N 116.189 116.189 117.587 -1.398 RESID 40 (N): HA 4.349 4.349 4.477 -0.128 RESID 40 (N): C 178.445 178.445 177.622 0.823 RESID 40 (N): CA 56.330 56.330 56.474 -0.144 RESID 40 (N): CB 37.940 37.940 37.453 0.487 RESID 40 (N): H 8.180 8.180 8.433 -0.253 RESID 41 (E): N 121.970 121.970 120.637 1.333 RESID 41 (E): HA 3.915 3.915 4.041 -0.126 RESID 41 (E): C 180.093 180.093 179.059 1.034 RESID 41 (E): CA 59.590 59.590 58.931 0.659 RESID 41 (E): CB 29.750 29.750 29.161 0.589 RESID 41 (E): H 7.782 7.782 7.591 0.191 RESID 42 (F): N 118.929 118.929 119.392 -0.463 RESID 42 (F): HA 4.170 4.170 4.114 0.056 RESID 42 (F): C 178.488 178.488 177.561 0.927 RESID 42 (F): CA 63.020 63.020 61.820 1.200 RESID 42 (F): CB 39.230 39.230 38.674 0.556 RESID 42 (F): H 8.776 8.776 8.333 0.443 RESID 43 (K): N 118.820 118.820 117.872 0.948 RESID 43 (K): HA 3.795 3.795 3.941 -0.146 RESID 43 (K): C 179.816 179.816 178.991 0.825 RESID 43 (K): CA 61.150 61.150 59.765 1.385 RESID 43 (K): CB 32.240 32.240 31.896 0.344 RESID 43 (K): H 8.775 8.775 8.257 0.518 RESID 44 (T): N 118.754 118.754 117.598 1.156 RESID 44 (T): HA 3.894 3.894 4.085 -0.191 RESID 44 (T): C 175.214 175.214 176.533 -1.319 RESID 44 (T): CA 66.900 66.900 66.749 0.151 RESID 44 (T): CB 68.920 68.920 68.834 0.086 RESID 44 (T): H 7.959 7.959 7.960 -0.001 RESID 45 (I): N 122.671 122.671 118.400 4.271 RESID 45 (I): HA 3.807 3.807 3.902 -0.095 RESID 45 (I): C 180.273 180.273 177.894 2.379 RESID 45 (I): CA 66.050 66.050 64.932 1.118 RESID 45 (I): CB 38.750 38.750 37.372 1.378 RESID 45 (I): H 8.100 8.100 7.741 0.359 RESID 46 (I): N 123.392 123.392 121.214 2.178 RESID 46 (I): HA 3.525 3.525 3.985 -0.460 RESID 46 (I): C 178.509 178.509 177.420 1.089 RESID 46 (I): CA 65.810 65.810 64.581 1.229 RESID 46 (I): CB 38.110 38.110 38.068 0.042 RESID 46 (I): H 8.778 8.778 8.185 0.593 RESID 47 (A): N 123.336 123.336 121.381 1.955 RESID 47 (A): HA 4.048 4.048 4.106 -0.059 RESID 47 (A): C 180.114 180.114 178.736 1.378 RESID 47 (A): CA 54.900 54.900 54.625 0.275 RESID 47 (A): CB 18.330 18.330 18.472 -0.142 RESID 47 (A): H 8.232 8.232 7.862 0.370 RESID 48 (N): N 114.090 114.090 115.633 -1.543 RESID 48 (N): HA 4.490 4.490 4.644 -0.154 RESID 48 (N): C 177.776 177.776 176.942 0.834 RESID 48 (N): CA 55.070 55.070 55.174 -0.104 RESID 48 (N): CB 38.670 38.670 39.160 -0.490 RESID 48 (N): H 8.464 8.464 8.097 0.367 RESID 49 (T): N 106.742 106.742 108.812 -2.070 RESID 49 (T): HA 4.471 4.471 4.518 -0.047 RESID 49 (T): C 176.968 176.968 176.029 0.939 RESID 49 (T): CA 62.550 62.550 63.151 -0.601 RESID 49 (T): CB 72.150 72.150 70.585 1.565 RESID 49 (T): H 8.035 8.035 7.956 0.079 RESID 50 (G): N 112.246 112.246 110.797 1.449 RESID 50 (G): C 174.055 174.055 174.707 -0.652 RESID 50 (G): CA 45.940 45.940 45.062 0.878 RESID 50 (G): H 8.323 8.323 7.717 0.606 RESID 51 (V): N 121.212 121.212 120.026 1.186 RESID 51 (V): HA 3.875 3.875 4.115 -0.240 RESID 51 (V): C 173.120 173.120 175.949 -2.829 RESID 51 (V): CA 61.380 61.380 61.720 -0.340 RESID 51 (V): CB 31.890 31.890 33.266 -1.376 RESID 51 (V): H 7.429 7.429 7.522 -0.093 RESID 52 (E): N 126.158 126.158 126.107 0.051 RESID 52 (E): HA 4.109 4.109 4.243 -0.134 RESID 52 (E): C 178.190 178.190 176.739 1.451 RESID 52 (E): CA 56.240 56.240 56.787 -0.547 RESID 52 (E): CB 30.190 30.190 29.355 0.835 RESID 52 (E): H 7.881 7.881 8.536 -0.655 RESID 53 (I): N 125.807 125.807 125.287 0.520 RESID 53 (I): HA 3.424 3.424 3.857 -0.433 RESID 53 (I): C 177.425 177.425 176.828 0.597 RESID 53 (I): CA 65.780 65.780 63.445 2.335 RESID 53 (I): CB 37.960 37.960 38.107 -0.147 RESID 53 (I): H 8.430 8.430 8.768 -0.338 RESID 54 (N): N 116.588 116.588 117.905 -1.317 RESID 54 (N): HA 4.456 4.456 4.819 -0.363 RESID 54 (N): C 178.807 178.807 176.649 2.158 RESID 54 (N): CA 55.770 55.770 55.787 -0.017 RESID 54 (N): CB 37.140 37.140 37.430 -0.290 RESID 54 (N): H 8.585 8.585 8.832 -0.247 RESID 55 (K): N 117.013 117.013 116.902 0.111 RESID 55 (K): HA 4.102 4.102 4.365 -0.263 RESID 55 (K): C 176.819 176.819 176.686 0.133 RESID 55 (K): CA 57.560 57.560 57.572 -0.011 RESID 55 (K): CB 32.180 32.180 32.038 0.142 RESID 55 (K): H 7.661 7.661 7.401 0.260 RESID 56 (L): N 114.768 114.768 119.423 -4.655 RESID 56 (L): HA 3.927 3.927 4.203 -0.276 RESID 56 (L): C 176.702 176.702 176.716 -0.014 RESID 56 (L): CA 55.920 55.920 55.442 0.478 RESID 56 (L): CB 42.020 42.020 42.033 -0.013 RESID 56 (L): H 7.690 7.690 7.278 0.412 RESID 57 (F): N 114.558 114.558 117.273 -2.715 RESID 57 (F): HA 4.448 4.448 4.661 -0.213 RESID 57 (F): C 176.319 176.319 176.871 -0.552 RESID 57 (F): CA 58.470 58.470 59.404 -0.933 RESID 57 (F): CB 40.700 40.700 39.638 1.062 RESID 57 (F): H 7.032 7.032 7.470 -0.438 RESID 58 (N): N 118.674 118.674 122.467 -3.793 RESID 58 (N): HA 4.486 4.486 4.718 -0.232 RESID 58 (N): CA 51.540 51.540 52.828 -1.288 RESID 58 (N): CB 36.910 36.910 37.883 -0.973 RESID 58 (N): H 8.659 8.659 8.862 -0.203 RESID 60 (H): HA 4.562 4.562 4.622 -0.060 RESID 60 (H): C 176.309 176.309 174.119 2.190 RESID 60 (H): CA 55.920 55.920 55.272 0.648 RESID 60 (H): CB 30.890 30.890 29.343 1.546 RESID 61 (G): N 106.925 106.925 113.153 -6.228 RESID 61 (G): CA 45.180 45.180 45.139 0.041 RESID 61 (G): H 7.284 7.284 8.275 -0.991 RESID 63 (K): HA 4.048 4.048 4.030 0.018 RESID 63 (K): C 177.435 177.435 178.613 -1.178 RESID 63 (K): CA 58.300 58.300 58.924 -0.624 RESID 63 (K): CB 31.160 31.160 32.534 -1.374 RESID 64 (Y): N 119.737 119.737 120.623 -0.886 RESID 64 (Y): HA 3.656 3.656 4.121 -0.465 RESID 64 (Y): C 178.339 178.339 175.964 2.375 RESID 64 (Y): CA 61.610 61.610 61.537 0.073 RESID 64 (Y): CB 38.900 38.900 38.699 0.201 RESID 64 (Y): H 7.644 7.644 8.142 -0.498 RESID 65 (R): N 118.236 118.236 115.529 2.707 RESID 65 (R): HA 4.210 4.210 4.397 -0.187 RESID 65 (R): C 179.816 179.816 177.332 2.484 RESID 65 (R): CA 59.090 59.090 56.423 2.667 RESID 65 (R): CB 30.160 30.160 29.648 0.512 RESID 65 (R): H 7.358 7.358 7.964 -0.606 RESID 66 (E): N 123.063 123.063 121.061 2.002 RESID 66 (E): HA 3.917 3.917 4.195 -0.278 RESID 66 (E): C 178.626 178.626 177.734 0.892 RESID 66 (E): CA 59.450 59.450 58.678 0.772 RESID 66 (E): CB 29.690 29.690 29.659 0.031 RESID 66 (E): H 8.789 8.789 7.845 0.944 RESID 67 (L): N 115.817 115.817 117.847 -2.030 RESID 67 (L): HA 4.130 4.130 4.255 -0.125 RESID 67 (L): C 176.171 176.171 176.827 -0.656 RESID 67 (L): CA 54.750 54.750 55.198 -0.448 RESID 67 (L): CB 42.020 42.020 42.394 -0.374 RESID 67 (L): H 7.907 7.907 7.685 0.222 RESID 68 (D): N 118.063 118.063 118.333 -0.270 RESID 68 (D): HA 4.414 4.414 4.326 0.088 RESID 68 (D): C 177.521 177.521 176.483 1.038 RESID 68 (D): CA 54.400 54.400 54.708 -0.308 RESID 68 (D): CB 39.640 39.640 39.330 0.310 RESID 68 (D): H 7.878 7.878 8.066 -0.188 RESID 69 (L): N 115.724 115.724 119.741 -4.017 RESID 69 (L): HA 3.439 3.439 3.800 -0.361 RESID 69 (L): C 177.584 177.584 177.869 -0.285 RESID 69 (L): CA 57.480 57.480 57.101 0.379 RESID 69 (L): CB 38.700 38.700 41.331 -2.631 RESID 69 (L): H 7.285 7.285 7.614 -0.329 RESID 70 (K): N 119.751 119.751 119.504 0.247 RESID 70 (K): HA 3.961 3.961 3.573 0.388 RESID 70 (K): C 177.903 177.903 178.460 -0.557 RESID 70 (K): CA 59.480 59.480 58.874 0.605 RESID 70 (K): CB 31.980 31.980 31.547 0.433 RESID 70 (K): H 8.601 8.601 7.280 1.321 RESID 71 (N): N 113.386 113.386 115.849 -2.463 RESID 71 (N): HA 4.726 4.726 4.363 0.363 RESID 71 (N): C 176.808 176.808 176.719 0.089 RESID 71 (N): CA 54.370 54.370 56.047 -1.677 RESID 71 (N): CB 39.960 39.960 38.693 1.267 RESID 71 (N): H 6.965 6.965 8.130 -1.165 RESID 72 (K): N 118.475 118.475 117.538 0.937 RESID 72 (K): HA 4.149 4.149 4.084 0.065 RESID 72 (K): C 178.849 178.849 178.322 0.527 RESID 72 (K): CA 57.920 57.920 58.632 -0.712 RESID 72 (K): CB 34.030 34.030 32.380 1.650 RESID 72 (K): H 8.113 8.113 7.323 0.790 RESID 73 (L): N 120.458 120.458 120.027 0.431 RESID 73 (L): HA 3.599 3.599 3.935 -0.336 RESID 73 (L): C 178.126 178.126 178.275 -0.149 RESID 73 (L): CA 58.830 58.830 57.154 1.676 RESID 73 (L): CB 40.900 40.900 41.682 -0.782 RESID 73 (L): H 8.549 8.549 8.233 0.316 RESID 74 (Q): N 112.719 112.719 114.656 -1.937 RESID 74 (Q): HA 4.178 4.178 4.117 0.061 RESID 74 (Q): C 176.883 176.883 177.360 -0.477 RESID 74 (Q): CA 57.250 57.250 57.964 -0.714 RESID 74 (Q): CB 28.430 28.430 28.352 0.078 RESID 74 (Q): H 7.918 7.918 7.625 0.293 RESID 75 (T): N 108.336 108.336 113.893 -5.557 RESID 75 (T): HA 4.410 4.410 4.477 -0.067 RESID 75 (T): C 174.619 174.619 175.026 -0.407 RESID 75 (T): CA 61.760 61.760 62.325 -0.565 RESID 75 (T): CB 69.950 69.950 70.114 -0.164 RESID 75 (T): H 7.620 7.620 7.628 -0.008 RESID 76 (L): N 122.754 122.754 120.159 2.595 RESID 76 (L): HA 4.488 4.488 4.507 -0.019 RESID 76 (L): C 177.234 177.234 176.627 0.607 RESID 76 (L): CA 54.190 54.190 53.619 0.571 RESID 76 (L): CB 44.040 44.040 41.980 2.060 RESID 76 (L): H 7.191 7.191 7.725 -0.534 RESID 77 (S): N 119.431 119.431 115.277 4.154 RESID 77 (S): HA 4.465 4.465 4.512 -0.047 RESID 77 (S): C 175.320 175.320 175.459 -0.139 RESID 77 (S): CA 57.360 57.360 57.151 0.209 RESID 77 (S): CB 65.080 65.080 64.571 0.509 RESID 77 (S): H 9.367 9.367 8.330 1.037 RESID 78 (D): N 122.766 122.766 123.775 -1.009 RESID 78 (D): HA 4.195 4.195 4.372 -0.177 RESID 78 (D): C 178.211 178.211 177.573 0.638 RESID 78 (D): CA 58.470 58.470 58.254 0.216 RESID 78 (D): CB 39.460 39.460 40.778 -1.318 RESID 78 (D): H 9.055 9.055 8.931 0.124 RESID 79 (D): N 117.917 117.917 119.355 -1.438 RESID 79 (D): HA 4.275 4.275 4.378 -0.103 RESID 79 (D): C 179.179 179.179 178.271 0.908 RESID 79 (D): CA 58.000 58.000 58.004 -0.004 RESID 79 (D): CB 40.310 40.310 40.482 -0.172 RESID 79 (D): H 8.245 8.245 8.833 -0.588 RESID 80 (E): N 120.229 120.229 119.260 0.969 RESID 80 (E): HA 3.917 3.917 4.312 -0.395 RESID 80 (E): C 180.369 180.369 178.945 1.424 RESID 80 (E): CA 59.300 59.300 58.631 0.669 RESID 80 (E): CB 30.920 30.920 29.654 1.266 RESID 80 (E): H 7.732 7.732 7.757 -0.025 RESID 81 (K): N 120.163 120.163 120.551 -0.388 RESID 81 (K): HA 3.846 3.846 4.320 -0.474 RESID 81 (K): C 177.956 177.956 179.156 -1.200 RESID 81 (K): CA 60.940 60.940 59.671 1.269 RESID 81 (K): CB 33.620 33.620 32.527 1.093 RESID 81 (K): H 8.340 8.340 7.571 0.769 RESID 82 (L): N 117.478 117.478 119.151 -1.673 RESID 82 (L): HA 3.673 3.673 3.660 0.013 RESID 82 (L): C 178.870 178.870 178.793 0.077 RESID 82 (L): CA 57.770 57.770 58.061 -0.291 RESID 82 (L): CB 41.750 41.750 41.514 0.236 RESID 82 (L): H 8.161 8.161 7.926 0.235 RESID 83 (E): N 119.824 119.824 119.522 0.302 RESID 83 (E): HA 3.740 3.740 3.957 -0.217 RESID 83 (E): C 179.009 179.009 179.393 -0.384 RESID 83 (E): CA 59.480 59.480 59.532 -0.052 RESID 83 (E): CB 29.340 29.340 29.526 -0.186 RESID 83 (E): H 7.999 7.999 7.953 0.046 RESID 84 (L): N 119.684 119.684 120.177 -0.493 RESID 84 (L): HA 3.942 3.942 3.951 -0.009 RESID 84 (L): C 179.264 179.264 179.110 0.154 RESID 84 (L): CA 58.090 58.090 57.865 0.224 RESID 84 (L): CB 42.310 42.310 41.869 0.441 RESID 84 (L): H 7.470 7.470 7.781 -0.311 RESID 85 (L): N 119.086 119.086 118.207 0.879 RESID 85 (L): HA 3.384 3.384 3.735 -0.351 RESID 85 (L): C 176.064 176.064 179.314 -3.250 RESID 85 (L): CA 57.860 57.860 57.227 0.633 RESID 85 (L): CB 42.360 42.360 41.066 1.294 RESID 85 (L): H 7.726 7.726 7.628 0.098 RESID 86 (S): N 105.708 105.708 113.373 -7.665 RESID 86 (S): HA 4.283 4.283 4.770 -0.487 RESID 86 (S): C 176.351 176.351 176.007 0.344 RESID 86 (S): CA 60.380 60.380 60.635 -0.255 RESID 86 (S): CB 64.400 64.400 63.489 0.911 RESID 86 (S): H 7.617 7.617 8.073 -0.456 RESID 87 (S): N 115.392 115.392 115.696 -0.304 RESID 87 (S): HA 4.345 4.345 4.432 -0.087 RESID 87 (S): C 174.534 174.534 174.206 0.328 RESID 87 (S): CA 59.820 59.820 60.727 -0.907 RESID 87 (S): CB 64.340 64.340 64.078 0.262 RESID 87 (S): H 7.644 7.644 7.893 -0.249 RESID 88 (D): N 120.295 120.295 119.996 0.299 RESID 88 (D): HA 4.604 4.604 4.780 -0.176 RESID 88 (D): C 175.618 175.618 176.078 -0.460 RESID 88 (D): CA 54.010 54.010 53.769 0.241 RESID 88 (D): CB 41.020 41.020 43.107 -2.087 RESID 88 (D): H 7.104 7.104 7.521 -0.417 RESID 89 (G): N 111.841 111.841 112.254 -0.413 RESID 89 (G): C 176.171 176.171 175.010 1.161 RESID 89 (G): CA 47.680 47.680 46.556 1.125 RESID 89 (G): H 9.325 9.325 8.767 0.558 RESID 90 (M): N 117.877 117.877 117.379 0.498 RESID 90 (M): HA 4.075 4.075 4.438 -0.363 RESID 90 (M): C 178.456 178.456 178.177 0.279 RESID 90 (M): CA 56.400 56.400 56.299 0.101 RESID 90 (M): CB 30.540 30.540 32.100 -1.560 RESID 90 (M): H 8.593 8.593 7.511 1.082 RESID 91 (L): N 118.027 118.027 119.287 -1.260 RESID 91 (L): HA 4.279 4.279 4.233 0.046 RESID 91 (L): C 176.298 176.298 176.214 0.084 RESID 91 (L): CA 55.460 55.460 56.256 -0.796 RESID 91 (L): CB 43.130 43.130 42.168 0.962 RESID 91 (L): H 8.224 8.224 7.681 0.543 RESID 92 (V): N 120.960 120.960 117.273 3.687 RESID 92 (V): HA 4.001 4.001 4.273 -0.272 RESID 92 (V): C 175.990 175.990 176.211 -0.221 RESID 92 (V): CA 61.150 61.150 60.333 0.817 RESID 92 (V): CB 32.270 32.270 32.149 0.121 RESID 92 (V): H 7.093 7.093 7.129 -0.036 RESID 93 (K): N 130.687 130.687 126.202 4.485 RESID 93 (K): HA 3.706 3.706 4.222 -0.516 RESID 93 (K): C 171.855 171.855 177.043 -5.188 RESID 93 (K): CA 57.920 57.920 56.884 1.036 RESID 93 (K): CB 32.800 32.800 32.456 0.344 RESID 93 (K): H 8.442 8.442 8.084 0.358 RESID 94 (R): N 115.791 115.791 124.074 -8.283 RESID 94 (R): H 7.676 7.676 8.581 -0.905 RESID 95 (P): C 175.108 175.108 175.304 -0.196 RESID 96 (L): N 128.494 128.494 125.919 2.575 RESID 96 (L): HA 4.981 4.981 5.444 -0.463 RESID 96 (L): C 173.216 173.216 174.242 -1.026 RESID 96 (L): CA 54.870 54.870 53.327 1.543 RESID 96 (L): CB 43.660 43.660 46.774 -3.114 RESID 96 (L): H 8.246 8.246 8.214 0.032 RESID 97 (A): N 131.035 131.035 126.614 4.421 RESID 97 (A): HA 5.870 5.870 5.340 0.530 RESID 97 (A): C 174.938 174.938 174.877 0.061 RESID 97 (A): CA 49.850 49.850 51.157 -1.307 RESID 97 (A): CB 20.070 20.070 22.480 -2.410 RESID 97 (A): H 8.839 8.839 8.908 -0.069 RESID 98 (V): N 119.830 119.830 123.593 -3.763 RESID 98 (V): HA 5.556 5.556 5.565 -0.009 RESID 98 (V): C 173.896 173.896 173.723 0.173 RESID 98 (V): CA 59.270 59.270 59.653 -0.383 RESID 98 (V): CB 35.970 35.970 36.510 -0.540 RESID 98 (V): H 8.824 8.824 8.788 0.036 RESID 99 (M): N 127.537 127.537 123.129 4.408 RESID 99 (M): HA 4.430 4.430 4.952 -0.522 RESID 99 (M): CA 56.710 56.710 54.334 2.376 RESID 99 (M): CB 31.050 31.050 35.804 -4.754 RESID 99 (M): H 8.873 8.873 8.997 -0.124 RESID 100 (G): C 173.024 173.024 174.396 -1.372 RESID 100 (G): CA 47.970 47.970 46.870 1.100 RESID 101 (D): N 124.308 124.308 113.856 10.452 RESID 101 (D): HA 4.199 4.199 4.683 -0.484 RESID 101 (D): C 175.172 175.172 175.100 0.072 RESID 101 (D): CA 53.310 53.310 53.814 -0.504 RESID 101 (D): CB 40.170 40.170 41.903 -1.733 RESID 101 (D): H 8.257 8.257 8.118 0.139 RESID 102 (K): N 121.002 121.002 119.899 1.103 RESID 102 (K): HA 4.406 4.406 4.741 -0.335 RESID 102 (K): C 174.257 174.257 174.021 0.236 RESID 102 (K): CA 55.370 55.370 55.460 -0.090 RESID 102 (K): CB 36.230 36.230 35.296 0.934 RESID 102 (K): H 8.108 8.108 7.903 0.205 RESID 103 (I): N 118.488 118.488 121.380 -2.892 RESID 103 (I): HA 5.859 5.859 5.449 0.410 RESID 103 (I): C 173.652 173.652 173.885 -0.233 RESID 103 (I): CA 58.620 58.620 60.031 -1.411 RESID 103 (I): CB 42.250 42.250 42.406 -0.156 RESID 103 (I): H 8.038 8.038 8.273 -0.235 RESID 104 (T): N 115.441 115.441 118.246 -2.805 RESID 104 (T): HA 4.524 4.524 4.674 -0.150 RESID 104 (T): C 173.503 173.503 172.581 0.922 RESID 104 (T): CA 60.660 60.660 60.567 0.093 RESID 104 (T): CB 72.460 72.460 72.167 0.293 RESID 104 (T): H 9.360 9.360 9.338 0.022 RESID 105 (L): N 123.352 123.352 125.400 -2.048 RESID 105 (L): HA 5.023 5.023 5.055 -0.032 RESID 105 (L): C 178.860 178.860 177.560 1.300 RESID 105 (L): CA 53.040 53.040 54.374 -1.334 RESID 105 (L): CB 44.290 44.290 44.946 -0.656 RESID 105 (L): H 8.857 8.857 8.720 0.137 RESID 106 (G): N 108.363 108.363 111.192 -2.829 RESID 106 (G): C 172.100 172.100 173.981 -1.881 RESID 106 (G): CA 44.870 44.870 44.649 0.221 RESID 106 (G): H 8.241 8.241 8.375 -0.134 RESID 107 (F): HA 4.688 4.688 4.651 0.037 RESID 107 (F): CA 58.000 58.000 58.390 -0.390 RESID 107 (F): CB 41.620 41.620 39.080 2.540 RESID 108 (K): N 129.677 129.677 128.540 1.137 RESID 108 (K): HA 3.902 3.902 4.372 -0.470 RESID 108 (K): CA 54.650 54.650 54.345 0.305 RESID 108 (K): CB 34.130 34.130 32.928 1.202 RESID 108 (K): H 7.351 7.351 7.145 0.206 RESID 109 (E): HA 2.960 2.960 3.594 -0.634 RESID 109 (E): C 177.255 177.255 177.613 -0.358 RESID 109 (E): CA 60.840 60.840 60.403 0.437 RESID 109 (E): CB 29.300 29.300 29.544 -0.244 RESID 110 (D): N 115.831 115.831 118.500 -2.669 RESID 110 (D): HA 4.157 4.157 4.252 -0.095 RESID 110 (D): C 178.456 178.456 178.180 0.276 RESID 110 (D): CA 56.910 56.910 57.788 -0.878 RESID 110 (D): CB 39.210 39.210 40.408 -1.198 RESID 110 (D): H 8.654 8.654 8.345 0.309 RESID 111 (Q): N 119.458 119.458 117.016 2.442 RESID 111 (Q): HA 4.081 4.081 3.920 0.161 RESID 111 (Q): C 179.189 179.189 178.556 0.633 RESID 111 (Q): CA 58.140 58.140 58.471 -0.331 RESID 111 (Q): CB 28.850 28.850 28.064 0.787 RESID 111 (Q): H 6.993 6.993 8.263 -1.270 RESID 112 (Y): N 124.973 124.973 118.814 6.159 RESID 112 (Y): HA 3.927 3.927 4.291 -0.364 RESID 112 (Y): C 178.254 178.254 177.842 0.412 RESID 112 (Y): CA 62.690 62.690 60.098 2.592 RESID 112 (Y): CB 36.660 36.660 37.635 -0.974 RESID 112 (Y): H 8.289 8.289 8.086 0.203 RESID 113 (K): N 118.329 118.329 118.882 -0.553 RESID 113 (K): HA 3.913 3.913 3.998 -0.085 RESID 113 (K): C 178.296 178.296 178.584 -0.288 RESID 113 (K): CA 60.080 60.080 58.627 1.453 RESID 113 (K): CB 32.810 32.810 31.554 1.256 RESID 113 (K): H 8.310 8.310 8.184 0.126 RESID 114 (E): N 115.605 115.605 118.078 -2.473 RESID 114 (E): HA 3.896 3.896 4.213 -0.317 RESID 114 (E): C 177.308 177.308 177.565 -0.257 RESID 114 (E): CA 58.310 58.310 58.400 -0.090 RESID 114 (E): CB 30.140 30.140 29.610 0.530 RESID 114 (E): H 7.603 7.603 7.801 -0.198 RESID 115 (T): N 112.256 112.256 112.941 -0.685 RESID 115 (T): HA 3.666 3.666 4.163 -0.497 RESID 115 (T): C 174.672 174.672 175.339 -0.667 RESID 115 (T): CA 65.710 65.710 64.214 1.496 RESID 115 (T): CB 68.700 68.700 69.366 -0.666 RESID 115 (T): H 7.591 7.591 7.613 -0.022 RESID 116 (W): N 116.495 116.495 120.218 -3.723 RESID 116 (W): HA 5.303 5.303 4.606 0.697 RESID 116 (W): C 176.553 176.553 177.623 -1.070 RESID 116 (W): CA 55.620 55.620 58.654 -3.034 RESID 116 (W): CB 31.430 31.430 29.835 1.595 RESID 116 (W): H 7.661 7.661 7.476 0.185 RESID 117 (L): N 116.588 116.588 116.987 -0.399 RESID 117 (L): HA 4.602 4.602 4.236 0.366 RESID 117 (L): C 175.788 175.788 177.875 -2.087 RESID 117 (L): CA 53.860 53.860 55.886 -2.026 RESID 117 (L): CB 40.880 40.880 42.043 -1.163 RESID 117 (L): H 6.922 6.922 7.944 -1.022 N HA C CA CB H RESID 3 (K): 1.412 0.022 -2.261 2.256 1.951 -0.068 RESID 4 (F): 1.385 0.098 -1.386 0.546 3.411 0.325 RESID 5 (Y): -1.481 -0.058 0.546 0.014 -0.333 0.851 RESID 6 (Q): -1.937 -0.191 -1.453 -0.176 -2.096 0.472 RESID 7 (Y): -4.148 0.245 ----- -2.630 2.208 -1.388 RESID 12 (T): ----- -0.088 -0.311 -0.051 -0.095 ----- RESID 13 (C): -4.846 0.147 -1.581 0.743 5.916 -0.081 RESID 14 (K): 1.068 -0.131 0.065 0.358 0.080 -0.023 RESID 15 (K): -0.729 -0.504 -1.138 -0.095 0.259 0.088 RESID 16 (A): 1.227 -1.367 -1.166 -0.511 0.971 -1.123 RESID 17 (A): -0.645 0.147 -0.561 0.398 -0.804 0.071 RESID 18 (K): -3.535 -0.096 0.152 0.449 0.131 -0.218 RESID 19 (F): 0.423 -0.075 -0.233 0.817 0.156 -0.256 RESID 20 (L): 0.034 0.361 1.356 0.556 -0.514 0.318 RESID 21 (D): -0.344 -0.029 1.985 0.607 -0.653 0.947 RESID 22 (E): 3.599 -0.345 0.062 0.398 -1.058 0.807 RESID 23 (Y): -1.751 -0.136 0.297 0.654 0.785 -0.265 RESID 24 (G): 3.011 ----- -0.143 1.587 ----- 0.484 RESID 25 (V): 2.762 -0.171 0.457 0.246 -0.114 0.367 RESID 26 (S): 0.379 -0.109 -0.547 0.795 1.378 -0.129 RESID 27 (Y): -2.820 0.007 -2.610 1.119 0.265 0.014 RESID 28 (E): 3.183 0.013 ----- -0.613 -0.289 0.230 RESID 29 (P): ----- 0.540 1.188 -0.918 1.148 ----- RESID 30 (I): 7.840 0.028 0.363 1.447 3.146 1.260 RESID 31 (D): 3.603 -0.198 -0.921 -1.705 1.261 0.447 RESID 32 (I): 0.199 -0.083 -2.302 -1.026 2.149 0.426 RESID 33 (V): 5.859 -0.281 -0.499 1.561 0.840 0.411 RESID 34 (Q): 1.434 -0.220 0.278 -0.173 0.446 0.363 RESID 35 (H): 0.185 -0.004 -0.039 -1.055 -1.115 0.208 RESID 36 (T): 0.387 -0.464 ----- 0.376 1.101 -0.286 RESID 37 (P): ----- -0.100 -1.269 0.473 -2.193 ----- RESID 38 (T): -1.216 -0.072 -0.657 -0.340 1.283 0.211 RESID 39 (I): -1.807 -0.169 -0.037 1.385 0.419 0.066 RESID 40 (N): -1.398 -0.128 0.823 -0.144 0.487 -0.253 RESID 41 (E): 1.333 -0.126 1.034 0.659 0.589 0.191 RESID 42 (F): -0.463 0.056 0.927 1.200 0.556 0.443 RESID 43 (K): 0.948 -0.146 0.825 1.385 0.344 0.518 RESID 44 (T): 1.156 -0.191 -1.319 0.151 0.086 -0.001 RESID 45 (I): 4.271 -0.095 2.379 1.118 1.378 0.359 RESID 46 (I): 2.178 -0.460 1.089 1.229 0.042 0.593 RESID 47 (A): 1.955 -0.059 1.378 0.275 -0.142 0.370 RESID 48 (N): -1.543 -0.154 0.834 -0.104 -0.490 0.367 RESID 49 (T): -2.070 -0.047 0.939 -0.601 1.565 0.079 RESID 50 (G): 1.449 ----- -0.652 0.878 ----- 0.606 RESID 51 (V): 1.186 -0.240 -2.829 -0.340 -1.376 -0.093 RESID 52 (E): 0.051 -0.134 1.451 -0.547 0.835 -0.655 RESID 53 (I): 0.520 -0.433 0.597 2.335 -0.147 -0.338 RESID 54 (N): -1.317 -0.363 2.158 -0.017 -0.290 -0.247 RESID 55 (K): 0.111 -0.263 0.133 -0.011 0.142 0.260 RESID 56 (L): -4.655 -0.276 -0.014 0.478 -0.013 0.412 RESID 57 (F): -2.715 -0.213 -0.552 -0.933 1.062 -0.438 RESID 58 (N): -3.793 -0.232 ----- -1.288 -0.973 -0.203 RESID 60 (H): ----- -0.060 2.190 0.648 1.546 ----- RESID 61 (G): -6.228 ----- ----- 0.041 ----- -0.991 RESID 63 (K): ----- 0.018 -1.178 -0.624 -1.374 ----- RESID 64 (Y): -0.886 -0.465 2.375 0.073 0.201 -0.498 RESID 65 (R): 2.707 -0.187 2.484 2.667 0.512 -0.606 RESID 66 (E): 2.002 -0.278 0.892 0.772 0.031 0.944 RESID 67 (L): -2.030 -0.125 -0.656 -0.448 -0.374 0.222 RESID 68 (D): -0.270 0.088 1.038 -0.308 0.310 -0.188 RESID 69 (L): -4.017 -0.361 -0.285 0.379 -2.631 -0.329 RESID 70 (K): 0.247 0.388 -0.557 0.605 0.433 1.321 RESID 71 (N): -2.463 0.363 0.089 -1.677 1.267 -1.165 RESID 72 (K): 0.937 0.065 0.527 -0.712 1.650 0.790 RESID 73 (L): 0.431 -0.336 -0.149 1.676 -0.782 0.316 RESID 74 (Q): -1.937 0.061 -0.477 -0.714 0.078 0.293 RESID 75 (T): -5.557 -0.067 -0.407 -0.565 -0.164 -0.008 RESID 76 (L): 2.595 -0.019 0.607 0.571 2.060 -0.534 RESID 77 (S): 4.154 -0.047 -0.139 0.209 0.509 1.037 RESID 78 (D): -1.009 -0.177 0.638 0.216 -1.318 0.124 RESID 79 (D): -1.438 -0.103 0.908 -0.004 -0.172 -0.588 RESID 80 (E): 0.969 -0.395 1.424 0.669 1.266 -0.025 RESID 81 (K): -0.388 -0.474 -1.200 1.269 1.093 0.769 RESID 82 (L): -1.673 0.013 0.077 -0.291 0.236 0.235 RESID 83 (E): 0.302 -0.217 -0.384 -0.052 -0.186 0.046 RESID 84 (L): -0.493 -0.009 0.154 0.224 0.441 -0.311 RESID 85 (L): 0.879 -0.351 -3.250 0.633 1.294 0.098 RESID 86 (S): -7.665 -0.487 0.344 -0.255 0.911 -0.456 RESID 87 (S): -0.304 -0.087 0.328 -0.907 0.262 -0.249 RESID 88 (D): 0.299 -0.176 -0.460 0.241 -2.087 -0.417 RESID 89 (G): -0.413 ----- 1.161 1.125 ----- 0.558 RESID 90 (M): 0.498 -0.363 0.279 0.101 -1.560 1.082 RESID 91 (L): -1.260 0.046 0.084 -0.796 0.962 0.543 RESID 92 (V): 3.687 -0.272 -0.221 0.817 0.121 -0.036 RESID 93 (K): 4.485 -0.516 -5.188 1.036 0.344 0.358 RESID 94 (R): -8.283 ----- ----- ----- ----- -0.905 RESID 95 (P): ----- ----- -0.196 ----- ----- ----- RESID 96 (L): 2.575 -0.463 -1.026 1.543 -3.114 0.032 RESID 97 (A): 4.421 0.530 0.061 -1.307 -2.410 -0.069 RESID 98 (V): -3.763 -0.009 0.173 -0.383 -0.540 0.036 RESID 99 (M): 4.408 -0.522 ----- 2.376 -4.754 -0.124 RESID 100 (G): ----- ----- -1.372 1.100 ----- ----- RESID 101 (D): 10.452 -0.484 0.072 -0.504 -1.733 0.139 RESID 102 (K): 1.103 -0.335 0.236 -0.090 0.934 0.205 RESID 103 (I): -2.892 0.410 -0.233 -1.411 -0.156 -0.235 RESID 104 (T): -2.805 -0.150 0.922 0.093 0.293 0.022 RESID 105 (L): -2.048 -0.032 1.300 -1.334 -0.656 0.137 RESID 106 (G): -2.829 ----- -1.881 0.221 ----- -0.134 RESID 107 (F): ----- 0.037 ----- -0.390 2.540 ----- RESID 108 (K): 1.137 -0.470 ----- 0.305 1.202 0.206 RESID 109 (E): ----- -0.634 -0.358 0.437 -0.244 ----- RESID 110 (D): -2.669 -0.095 0.276 -0.878 -1.198 0.309 RESID 111 (Q): 2.442 0.161 0.633 -0.331 0.787 -1.270 RESID 112 (Y): 6.159 -0.364 0.412 2.592 -0.974 0.203 RESID 113 (K): -0.553 -0.085 -0.288 1.453 1.256 0.126 RESID 114 (E): -2.473 -0.317 -0.257 -0.090 0.530 -0.198 RESID 115 (T): -0.685 -0.497 -0.667 1.496 -0.666 -0.022 RESID 116 (W): -3.723 0.697 -1.070 -3.034 1.595 0.185 RESID 117 (L): -0.399 0.366 -2.087 -2.026 -1.163 -1.022 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 101 Average Difference: 0.058 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 114 Average Difference: 0.110 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 101 Average Difference: 0.073 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 108 Average Difference: -0.192 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 102 Average Difference: -0.219 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 101 Average Difference: -0.054 +/- 0.528 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.305 2.043 RESID 2 (I): HA 3.576 3.576 4.058 -0.482 RESID 2 (I): C 175.884 175.884 176.094 -0.210 RESID 2 (I): CA 62.790 62.790 62.080 0.710 RESID 2 (I): CB 40.400 40.400 37.443 2.958 RESID 2 (I): H 7.539 7.539 8.182 -0.643 RESID 3 (K): N 128.600 128.600 128.326 0.274 RESID 3 (K): HA 4.335 4.335 4.171 0.164 RESID 3 (K): C 173.322 173.322 175.779 -2.457 RESID 3 (K): CA 56.630 56.630 54.682 1.948 RESID 3 (K): CB 32.800 32.800 30.671 2.129 RESID 3 (K): H 8.524 8.524 8.540 -0.016 RESID 4 (F): N 128.560 128.560 127.838 0.722 RESID 4 (F): HA 4.835 4.835 4.787 0.048 RESID 4 (F): C 172.546 172.546 173.918 -1.372 RESID 4 (F): CA 56.570 56.570 55.652 0.918 RESID 4 (F): CB 42.600 42.600 38.810 3.790 RESID 4 (F): H 8.412 8.412 8.109 0.303 RESID 5 (Y): N 125.785 125.785 127.382 -1.597 RESID 5 (Y): HA 5.126 5.126 5.284 -0.158 RESID 5 (Y): C 175.852 175.852 175.279 0.573 RESID 5 (Y): CA 57.980 57.980 58.328 -0.347 RESID 5 (Y): CB 38.550 38.550 39.112 -0.562 RESID 5 (Y): H 9.313 9.313 8.502 0.811 RESID 6 (Q): N 117.436 117.436 118.677 -1.241 RESID 6 (Q): HA 4.622 4.622 4.855 -0.233 RESID 6 (Q): C 171.951 171.951 173.407 -1.456 RESID 6 (Q): CA 53.430 53.430 53.835 -0.405 RESID 6 (Q): CB 30.490 30.490 32.023 -1.533 RESID 6 (Q): H 9.110 9.110 8.657 0.453 RESID 7 (Y): N 116.309 116.309 119.248 -2.939 RESID 7 (Y): HA 4.953 4.953 5.125 -0.172 RESID 7 (Y): CA 56.130 56.130 57.443 -1.313 RESID 7 (Y): CB 42.860 42.860 42.349 0.511 RESID 7 (Y): H 7.075 7.075 8.619 -1.544 RESID 12 (T): HA 3.868 3.868 4.069 -0.201 RESID 12 (T): C 176.203 176.203 176.239 -0.036 RESID 12 (T): CA 65.930 65.930 66.378 -0.448 RESID 12 (T): CB 68.630 68.630 68.275 0.355 RESID 13 (C): N 116.721 116.721 120.493 -3.772 RESID 13 (C): HA 4.231 4.231 4.342 -0.111 RESID 13 (C): C 174.938 174.938 176.167 -1.229 RESID 13 (C): CA 63.790 63.790 62.104 1.686 RESID 13 (C): CB 33.590 33.590 26.789 6.801 RESID 13 (C): H 8.441 8.441 7.832 0.609 RESID 14 (K): N 119.429 119.429 119.635 -0.206 RESID 14 (K): HA 4.037 4.037 4.036 0.001 RESID 14 (K): C 179.370 179.370 179.273 0.097 RESID 14 (K): CA 59.150 59.150 59.368 -0.218 RESID 14 (K): CB 32.270 32.270 31.982 0.288 RESID 14 (K): H 7.805 7.805 8.087 -0.282 RESID 15 (K): N 119.379 119.379 119.075 0.304 RESID 15 (K): HA 3.677 3.677 4.105 -0.428 RESID 15 (K): C 177.999 177.999 179.167 -1.168 RESID 15 (K): CA 59.270 59.270 59.075 0.195 RESID 15 (K): CB 32.630 32.630 32.060 0.570 RESID 15 (K): H 7.612 7.612 7.590 0.022 RESID 16 (A): N 122.940 122.940 122.174 0.766 RESID 16 (A): HA 2.906 2.906 4.425 -1.519 RESID 16 (A): C 177.999 177.999 179.241 -1.242 RESID 16 (A): CA 54.370 54.370 55.135 -0.764 RESID 16 (A): CB 19.270 19.270 18.370 0.900 RESID 16 (A): H 7.346 7.346 8.224 -0.878 RESID 17 (A): N 120.093 120.093 120.397 -0.304 RESID 17 (A): HA 2.965 2.965 3.030 -0.065 RESID 17 (A): C 178.466 178.466 179.312 -0.846 RESID 17 (A): CA 54.870 54.870 54.601 0.269 RESID 17 (A): CB 17.270 17.270 18.206 -0.936 RESID 17 (A): H 7.959 7.959 8.085 -0.126 RESID 18 (K): N 115.894 115.894 119.901 -4.007 RESID 18 (K): HA 3.965 3.965 4.076 -0.111 RESID 18 (K): C 178.647 178.647 178.405 0.242 RESID 18 (K): CA 58.910 58.910 58.669 0.241 RESID 18 (K): CB 32.180 32.180 32.121 0.059 RESID 18 (K): H 7.565 7.565 7.817 -0.252 RESID 19 (F): N 120.854 120.854 120.162 0.692 RESID 19 (F): HA 4.239 4.239 4.289 -0.050 RESID 19 (F): C 176.925 176.925 177.429 -0.504 RESID 19 (F): CA 61.730 61.730 61.783 -0.053 RESID 19 (F): CB 39.140 39.140 39.323 -0.183 RESID 19 (F): H 7.496 7.496 7.983 -0.487 RESID 20 (L): N 118.913 118.913 118.772 0.141 RESID 20 (L): HA 3.898 3.898 3.621 0.277 RESID 20 (L): C 179.657 179.657 178.485 1.172 RESID 20 (L): CA 58.330 58.330 57.897 0.433 RESID 20 (L): CB 40.460 40.460 40.872 -0.412 RESID 20 (L): H 8.012 8.012 7.916 0.096 RESID 21 (D): N 118.448 118.448 118.776 -0.328 RESID 21 (D): HA 4.456 4.456 4.421 0.035 RESID 21 (D): C 180.358 180.358 178.518 1.840 RESID 21 (D): CA 57.680 57.680 57.293 0.387 RESID 21 (D): CB 40.520 40.520 41.066 -0.546 RESID 21 (D): H 8.814 8.814 8.089 0.725 RESID 22 (E): N 122.661 122.661 119.091 3.570 RESID 22 (E): HA 3.742 3.742 4.010 -0.268 RESID 22 (E): C 178.371 178.371 178.161 0.210 RESID 22 (E): CA 59.240 59.240 58.649 0.591 RESID 22 (E): CB 28.780 28.780 29.473 -0.692 RESID 22 (E): H 8.544 8.544 7.845 0.699 RESID 23 (Y): N 114.768 114.768 115.688 -0.920 RESID 23 (Y): HA 4.250 4.250 4.466 -0.216 RESID 23 (Y): C 175.724 175.724 175.393 0.331 RESID 23 (Y): CA 59.070 59.070 58.344 0.726 RESID 23 (Y): CB 39.020 39.020 38.607 0.413 RESID 23 (Y): H 7.522 7.522 7.611 -0.089 RESID 24 (G): N 110.449 110.449 108.604 1.845 RESID 24 (G): C 174.534 174.534 174.653 -0.119 RESID 24 (G): CA 47.120 47.120 45.462 1.658 RESID 24 (G): H 7.792 7.792 7.410 0.382 RESID 25 (V): N 122.714 122.714 119.307 3.407 RESID 25 (V): HA 3.959 3.959 4.141 -0.182 RESID 25 (V): C 176.266 176.266 175.973 0.293 RESID 25 (V): CA 62.000 62.000 62.147 -0.147 RESID 25 (V): CB 32.480 32.480 32.814 -0.334 RESID 25 (V): H 8.393 8.393 8.033 0.360 RESID 26 (S): N 123.498 123.498 124.426 -0.928 RESID 26 (S): HA 4.351 4.351 4.432 -0.081 RESID 26 (S): C 173.513 173.513 173.390 0.123 RESID 26 (S): CA 59.040 59.040 58.710 0.330 RESID 26 (S): CB 63.530 63.530 61.844 1.686 RESID 26 (S): H 8.559 8.559 8.610 -0.051 RESID 27 (Y): N 119.756 119.756 122.234 -2.478 RESID 27 (Y): HA 4.983 4.983 5.167 -0.184 RESID 27 (Y): C 172.355 172.355 174.851 -2.496 RESID 27 (Y): CA 55.750 55.750 54.536 1.214 RESID 27 (Y): CB 40.730 40.730 40.961 -0.231 RESID 27 (Y): H 7.838 7.838 7.599 0.239 RESID 28 (E): N 123.126 123.126 120.237 2.889 RESID 28 (E): HA 4.728 4.728 4.774 -0.046 RESID 28 (E): CA 51.420 51.420 52.166 -0.746 RESID 28 (E): CB 31.790 31.790 31.979 -0.189 RESID 28 (E): H 9.006 9.006 8.940 0.066 RESID 29 (P): HA 5.619 5.619 4.833 0.786 RESID 29 (P): C 177.276 177.276 176.099 1.177 RESID 29 (P): CA 61.820 61.820 63.116 -1.296 RESID 29 (P): CB 31.890 31.890 30.837 1.053 RESID 30 (I): N 127.043 127.043 117.778 9.265 RESID 30 (I): HA 4.104 4.104 4.476 -0.372 RESID 30 (I): C 174.948 174.948 174.216 0.732 RESID 30 (I): CA 60.360 60.360 58.522 1.838 RESID 30 (I): CB 42.210 42.210 40.838 1.372 RESID 30 (I): H 9.148 9.148 8.232 0.916 RESID 31 (D): N 128.946 128.946 123.036 5.910 RESID 31 (D): HA 4.892 4.892 5.375 -0.483 RESID 31 (D): C 176.373 176.373 177.136 -0.763 RESID 31 (D): CA 54.600 54.600 55.512 -0.912 RESID 31 (D): CB 42.920 42.920 42.512 0.408 RESID 31 (D): H 9.092 9.092 8.761 0.331 RESID 32 (I): N 127.576 127.576 125.939 1.637 RESID 32 (I): HA 4.092 4.092 4.157 -0.065 RESID 32 (I): C 174.013 174.013 176.487 -2.474 RESID 32 (I): CA 62.520 62.520 62.864 -0.344 RESID 32 (I): CB 40.750 40.750 38.821 1.929 RESID 32 (I): H 9.362 9.362 8.912 0.450 RESID 33 (V): N 123.498 123.498 119.252 4.246 RESID 33 (V): HA 3.643 3.643 3.804 -0.161 RESID 33 (V): C 176.819 176.819 177.539 -0.720 RESID 33 (V): CA 65.050 65.050 64.336 0.714 RESID 33 (V): CB 31.970 31.970 31.305 0.665 RESID 33 (V): H 8.445 8.445 8.101 0.344 RESID 34 (Q): N 119.897 119.897 118.089 1.808 RESID 34 (Q): HA 3.953 3.953 4.065 -0.112 RESID 34 (Q): C 176.734 176.734 175.939 0.795 RESID 34 (Q): CA 57.540 57.540 57.575 -0.035 RESID 34 (Q): CB 29.860 29.860 29.157 0.703 RESID 34 (Q): H 8.650 8.650 8.373 0.277 RESID 35 (H): N 118.090 118.090 117.723 0.367 RESID 35 (H): HA 4.964 4.964 4.959 0.005 RESID 35 (H): C 173.758 173.758 173.774 -0.016 RESID 35 (H): CA 53.660 53.660 54.745 -1.085 RESID 35 (H): CB 29.190 29.190 30.595 -1.405 RESID 35 (H): H 8.178 8.178 7.738 0.440 RESID 36 (T): N 118.794 118.794 119.583 -0.789 RESID 36 (T): HA 4.142 4.142 4.629 -0.487 RESID 36 (T): CA 62.080 62.080 61.361 0.719 RESID 36 (T): CB 70.180 70.180 68.988 1.192 RESID 36 (T): H 7.468 7.468 7.809 -0.341 RESID 37 (P): HA 4.275 4.275 4.326 -0.051 RESID 37 (P): C 174.970 174.970 176.251 -1.281 RESID 37 (P): CA 62.970 62.970 62.630 0.340 RESID 37 (P): CB 29.430 29.430 31.559 -2.129 RESID 38 (T): N 111.512 111.512 112.912 -1.400 RESID 38 (T): HA 4.298 4.298 4.318 -0.020 RESID 38 (T): C 175.756 175.756 176.541 -0.785 RESID 38 (T): CA 60.700 60.700 60.895 -0.195 RESID 38 (T): CB 71.560 71.560 69.873 1.687 RESID 38 (T): H 8.220 8.220 7.893 0.327 RESID 39 (I): N 119.950 119.950 120.807 -0.857 RESID 39 (I): HA 3.677 3.677 3.865 -0.188 RESID 39 (I): C 177.871 177.871 177.750 0.121 RESID 39 (I): CA 67.100 67.100 65.485 1.615 RESID 39 (I): CB 38.140 38.140 37.656 0.484 RESID 39 (I): H 8.763 8.763 8.574 0.189 RESID 40 (N): N 116.189 116.189 117.724 -1.535 RESID 40 (N): HA 4.349 4.349 4.464 -0.115 RESID 40 (N): C 178.445 178.445 177.592 0.853 RESID 40 (N): CA 56.330 56.330 56.443 -0.113 RESID 40 (N): CB 37.940 37.940 37.359 0.580 RESID 40 (N): H 8.180 8.180 8.398 -0.218 RESID 41 (E): N 121.970 121.970 120.778 1.192 RESID 41 (E): HA 3.915 3.915 3.992 -0.077 RESID 41 (E): C 180.093 180.093 178.983 1.110 RESID 41 (E): CA 59.590 59.590 59.260 0.331 RESID 41 (E): CB 29.750 29.750 29.261 0.489 RESID 41 (E): H 7.782 7.782 7.655 0.127 RESID 42 (F): N 118.929 118.929 118.932 -0.003 RESID 42 (F): HA 4.170 4.170 4.135 0.035 RESID 42 (F): C 178.488 178.488 177.583 0.905 RESID 42 (F): CA 63.020 63.020 61.723 1.297 RESID 42 (F): CB 39.230 39.230 38.608 0.622 RESID 42 (F): H 8.776 8.776 8.262 0.514 RESID 43 (K): N 118.820 118.820 118.395 0.425 RESID 43 (K): HA 3.795 3.795 4.014 -0.219 RESID 43 (K): C 179.816 179.816 179.411 0.405 RESID 43 (K): CA 61.150 61.150 59.548 1.602 RESID 43 (K): CB 32.240 32.240 31.954 0.286 RESID 43 (K): H 8.775 8.775 8.088 0.687 RESID 44 (T): N 118.754 118.754 117.585 1.169 RESID 44 (T): HA 3.894 3.894 4.076 -0.182 RESID 44 (T): C 175.214 175.214 176.527 -1.313 RESID 44 (T): CA 66.900 66.900 66.605 0.295 RESID 44 (T): CB 68.920 68.920 68.833 0.087 RESID 44 (T): H 7.959 7.959 7.918 0.041 RESID 45 (I): N 122.671 122.671 118.758 3.913 RESID 45 (I): HA 3.807 3.807 3.893 -0.086 RESID 45 (I): C 180.273 180.273 178.118 2.155 RESID 45 (I): CA 66.050 66.050 64.796 1.254 RESID 45 (I): CB 38.750 38.750 37.413 1.337 RESID 45 (I): H 8.100 8.100 7.779 0.321 RESID 46 (I): N 123.392 123.392 121.156 2.236 RESID 46 (I): HA 3.525 3.525 3.914 -0.389 RESID 46 (I): C 178.509 178.509 177.391 1.118 RESID 46 (I): CA 65.810 65.810 64.800 1.010 RESID 46 (I): CB 38.110 38.110 38.142 -0.032 RESID 46 (I): H 8.778 8.778 8.191 0.587 RESID 47 (A): N 123.336 123.336 120.557 2.779 RESID 47 (A): HA 4.048 4.048 4.148 -0.100 RESID 47 (A): C 180.114 180.114 179.055 1.059 RESID 47 (A): CA 54.900 54.900 54.521 0.379 RESID 47 (A): CB 18.330 18.330 18.440 -0.110 RESID 47 (A): H 8.232 8.232 7.784 0.448 RESID 48 (N): N 114.090 114.090 116.580 -2.490 RESID 48 (N): HA 4.490 4.490 4.656 -0.166 RESID 48 (N): C 177.776 177.776 177.275 0.501 RESID 48 (N): CA 55.070 55.070 54.815 0.255 RESID 48 (N): CB 38.670 38.670 39.237 -0.567 RESID 48 (N): H 8.464 8.464 8.395 0.069 RESID 49 (T): N 106.742 106.742 111.214 -4.472 RESID 49 (T): HA 4.471 4.471 4.549 -0.078 RESID 49 (T): C 176.968 176.968 176.139 0.829 RESID 49 (T): CA 62.550 62.550 62.807 -0.257 RESID 49 (T): CB 72.150 72.150 70.058 2.092 RESID 49 (T): H 8.035 8.035 7.927 0.108 RESID 50 (G): N 112.246 112.246 111.090 1.156 RESID 50 (G): C 174.055 174.055 174.482 -0.427 RESID 50 (G): CA 45.940 45.940 45.136 0.804 RESID 50 (G): H 8.323 8.323 7.899 0.424 RESID 51 (V): N 121.212 121.212 119.296 1.916 RESID 51 (V): HA 3.875 3.875 4.170 -0.295 RESID 51 (V): C 173.120 173.120 175.671 -2.551 RESID 51 (V): CA 61.380 61.380 60.868 0.512 RESID 51 (V): CB 31.890 31.890 33.786 -1.896 RESID 51 (V): H 7.429 7.429 7.433 -0.004 RESID 52 (E): N 126.158 126.158 125.991 0.167 RESID 52 (E): HA 4.109 4.109 4.287 -0.178 RESID 52 (E): C 178.190 178.190 176.703 1.487 RESID 52 (E): CA 56.240 56.240 56.453 -0.213 RESID 52 (E): CB 30.190 30.190 29.992 0.198 RESID 52 (E): H 7.881 7.881 8.491 -0.610 RESID 53 (I): N 125.807 125.807 126.509 -0.702 RESID 53 (I): HA 3.424 3.424 3.780 -0.356 RESID 53 (I): C 177.425 177.425 177.286 0.139 RESID 53 (I): CA 65.780 65.780 63.556 2.224 RESID 53 (I): CB 37.960 37.960 38.166 -0.206 RESID 53 (I): H 8.430 8.430 8.858 -0.428 RESID 54 (N): N 116.588 116.588 117.943 -1.355 RESID 54 (N): HA 4.456 4.456 4.757 -0.301 RESID 54 (N): C 178.807 178.807 177.242 1.565 RESID 54 (N): CA 55.770 55.770 56.327 -0.557 RESID 54 (N): CB 37.140 37.140 38.141 -1.001 RESID 54 (N): H 8.585 8.585 8.411 0.174 RESID 55 (K): N 117.013 117.013 116.718 0.295 RESID 55 (K): HA 4.102 4.102 4.089 0.013 RESID 55 (K): C 176.819 176.819 176.995 -0.176 RESID 55 (K): CA 57.560 57.560 58.042 -0.482 RESID 55 (K): CB 32.180 32.180 31.532 0.648 RESID 55 (K): H 7.661 7.661 8.214 -0.553 RESID 56 (L): N 114.768 114.768 118.627 -3.859 RESID 56 (L): HA 3.927 3.927 4.249 -0.322 RESID 56 (L): C 176.702 176.702 176.547 0.155 RESID 56 (L): CA 55.920 55.920 55.351 0.569 RESID 56 (L): CB 42.020 42.020 41.883 0.137 RESID 56 (L): H 7.690 7.690 7.125 0.565 RESID 57 (F): N 114.558 114.558 117.861 -3.303 RESID 57 (F): HA 4.448 4.448 4.654 -0.206 RESID 57 (F): C 176.319 176.319 176.439 -0.120 RESID 57 (F): CA 58.470 58.470 58.286 0.184 RESID 57 (F): CB 40.700 40.700 39.773 0.927 RESID 57 (F): H 7.032 7.032 7.459 -0.427 RESID 58 (N): N 118.674 118.674 120.191 -1.517 RESID 58 (N): HA 4.486 4.486 4.440 0.046 RESID 58 (N): CA 51.540 51.540 53.681 -2.141 RESID 58 (N): CB 36.910 36.910 38.045 -1.135 RESID 58 (N): H 8.659 8.659 8.502 0.157 RESID 60 (H): HA 4.562 4.562 4.686 -0.124 RESID 60 (H): C 176.309 176.309 175.897 0.412 RESID 60 (H): CA 55.920 55.920 55.533 0.387 RESID 60 (H): CB 30.890 30.890 31.327 -0.437 RESID 61 (G): N 106.925 106.925 110.356 -3.431 RESID 61 (G): CA 45.180 45.180 44.739 0.441 RESID 61 (G): H 7.284 7.284 8.622 -1.338 RESID 63 (K): HA 4.048 4.048 4.144 -0.096 RESID 63 (K): C 177.435 177.435 179.029 -1.594 RESID 63 (K): CA 58.300 58.300 58.828 -0.528 RESID 63 (K): CB 31.160 31.160 32.597 -1.437 RESID 64 (Y): N 119.737 119.737 120.378 -0.641 RESID 64 (Y): HA 3.656 3.656 4.117 -0.461 RESID 64 (Y): C 178.339 178.339 175.983 2.356 RESID 64 (Y): CA 61.610 61.610 61.328 0.282 RESID 64 (Y): CB 38.900 38.900 38.605 0.295 RESID 64 (Y): H 7.644 7.644 7.941 -0.297 RESID 65 (R): N 118.236 118.236 115.691 2.545 RESID 65 (R): HA 4.210 4.210 4.361 -0.151 RESID 65 (R): C 179.816 179.816 177.427 2.389 RESID 65 (R): CA 59.090 59.090 56.847 2.243 RESID 65 (R): CB 30.160 30.160 29.793 0.367 RESID 65 (R): H 7.358 7.358 7.581 -0.223 RESID 66 (E): N 123.063 123.063 120.957 2.106 RESID 66 (E): HA 3.917 3.917 4.192 -0.275 RESID 66 (E): C 178.626 178.626 177.830 0.796 RESID 66 (E): CA 59.450 59.450 58.745 0.706 RESID 66 (E): CB 29.690 29.690 29.734 -0.044 RESID 66 (E): H 8.789 8.789 7.733 1.056 RESID 67 (L): N 115.817 115.817 117.529 -1.712 RESID 67 (L): HA 4.130 4.130 4.281 -0.151 RESID 67 (L): C 176.171 176.171 176.294 -0.123 RESID 67 (L): CA 54.750 54.750 55.110 -0.360 RESID 67 (L): CB 42.020 42.020 42.086 -0.066 RESID 67 (L): H 7.907 7.907 7.745 0.162 RESID 68 (D): N 118.063 118.063 114.718 3.345 RESID 68 (D): HA 4.414 4.414 4.258 0.156 RESID 68 (D): C 177.521 177.521 176.702 0.819 RESID 68 (D): CA 54.400 54.400 54.703 -0.303 RESID 68 (D): CB 39.640 39.640 38.316 1.324 RESID 68 (D): H 7.878 7.878 8.053 -0.175 RESID 69 (L): N 115.724 115.724 118.274 -2.550 RESID 69 (L): HA 3.439 3.439 3.811 -0.372 RESID 69 (L): C 177.584 177.584 178.342 -0.758 RESID 69 (L): CA 57.480 57.480 57.094 0.386 RESID 69 (L): CB 38.700 38.700 41.057 -2.357 RESID 69 (L): H 7.285 7.285 7.462 -0.177 RESID 70 (K): N 119.751 119.751 118.421 1.330 RESID 70 (K): HA 3.961 3.961 3.612 0.349 RESID 70 (K): C 177.903 177.903 178.371 -0.468 RESID 70 (K): CA 59.480 59.480 58.610 0.870 RESID 70 (K): CB 31.980 31.980 31.457 0.523 RESID 70 (K): H 8.601 8.601 7.421 1.180 RESID 71 (N): N 113.386 113.386 117.074 -3.688 RESID 71 (N): HA 4.726 4.726 4.432 0.294 RESID 71 (N): C 176.808 176.808 176.965 -0.157 RESID 71 (N): CA 54.370 54.370 55.645 -1.276 RESID 71 (N): CB 39.960 39.960 38.175 1.785 RESID 71 (N): H 6.965 6.965 7.714 -0.749 RESID 72 (K): N 118.475 118.475 118.174 0.301 RESID 72 (K): HA 4.149 4.149 4.257 -0.108 RESID 72 (K): C 178.849 178.849 177.829 1.020 RESID 72 (K): CA 57.920 57.920 58.660 -0.740 RESID 72 (K): CB 34.030 34.030 32.868 1.162 RESID 72 (K): H 8.113 8.113 7.555 0.558 RESID 73 (L): N 120.458 120.458 120.655 -0.197 RESID 73 (L): HA 3.599 3.599 3.972 -0.373 RESID 73 (L): C 178.126 178.126 178.548 -0.422 RESID 73 (L): CA 58.830 58.830 57.455 1.375 RESID 73 (L): CB 40.900 40.900 41.511 -0.611 RESID 73 (L): H 8.549 8.549 8.211 0.338 RESID 74 (Q): N 112.719 112.719 115.336 -2.617 RESID 74 (Q): HA 4.178 4.178 4.172 0.006 RESID 74 (Q): C 176.883 176.883 177.143 -0.260 RESID 74 (Q): CA 57.250 57.250 58.081 -0.831 RESID 74 (Q): CB 28.430 28.430 28.164 0.266 RESID 74 (Q): H 7.918 7.918 7.855 0.063 RESID 75 (T): N 108.336 108.336 113.718 -5.382 RESID 75 (T): HA 4.410 4.410 4.464 -0.054 RESID 75 (T): C 174.619 174.619 174.993 -0.374 RESID 75 (T): CA 61.760 61.760 62.279 -0.519 RESID 75 (T): CB 69.950 69.950 70.187 -0.237 RESID 75 (T): H 7.620 7.620 7.559 0.061 RESID 76 (L): N 122.754 122.754 120.775 1.979 RESID 76 (L): HA 4.488 4.488 4.684 -0.196 RESID 76 (L): C 177.234 177.234 175.870 1.364 RESID 76 (L): CA 54.190 54.190 53.884 0.306 RESID 76 (L): CB 44.040 44.040 41.774 2.266 RESID 76 (L): H 7.191 7.191 7.584 -0.393 RESID 77 (S): N 119.431 119.431 113.154 6.277 RESID 77 (S): HA 4.465 4.465 4.640 -0.175 RESID 77 (S): C 175.320 175.320 174.889 0.431 RESID 77 (S): CA 57.360 57.360 57.424 -0.064 RESID 77 (S): CB 65.080 65.080 64.719 0.361 RESID 77 (S): H 9.367 9.367 8.088 1.279 RESID 78 (D): N 122.766 122.766 122.762 0.004 RESID 78 (D): HA 4.195 4.195 4.367 -0.172 RESID 78 (D): C 178.211 178.211 177.983 0.228 RESID 78 (D): CA 58.470 58.470 57.502 0.968 RESID 78 (D): CB 39.460 39.460 40.739 -1.279 RESID 78 (D): H 9.055 9.055 8.875 0.180 RESID 79 (D): N 117.917 117.917 120.216 -2.299 RESID 79 (D): HA 4.275 4.275 4.345 -0.070 RESID 79 (D): C 179.179 179.179 177.934 1.245 RESID 79 (D): CA 58.000 58.000 57.481 0.519 RESID 79 (D): CB 40.310 40.310 40.875 -0.565 RESID 79 (D): H 8.245 8.245 8.550 -0.305 RESID 80 (E): N 120.229 120.229 119.490 0.739 RESID 80 (E): HA 3.917 3.917 4.237 -0.320 RESID 80 (E): C 180.369 180.369 179.070 1.299 RESID 80 (E): CA 59.300 59.300 58.898 0.402 RESID 80 (E): CB 30.920 30.920 29.504 1.416 RESID 80 (E): H 7.732 7.732 7.831 -0.099 RESID 81 (K): N 120.163 120.163 119.671 0.492 RESID 81 (K): HA 3.846 3.846 4.284 -0.438 RESID 81 (K): C 177.956 177.956 179.266 -1.310 RESID 81 (K): CA 60.940 60.940 59.592 1.348 RESID 81 (K): CB 33.620 33.620 32.482 1.138 RESID 81 (K): H 8.340 8.340 7.448 0.892 RESID 82 (L): N 117.478 117.478 119.329 -1.851 RESID 82 (L): HA 3.673 3.673 3.664 0.009 RESID 82 (L): C 178.870 178.870 178.722 0.148 RESID 82 (L): CA 57.770 57.770 58.144 -0.374 RESID 82 (L): CB 41.750 41.750 41.659 0.091 RESID 82 (L): H 8.161 8.161 7.836 0.325 RESID 83 (E): N 119.824 119.824 118.883 0.941 RESID 83 (E): HA 3.740 3.740 3.954 -0.214 RESID 83 (E): C 179.009 179.009 179.328 -0.319 RESID 83 (E): CA 59.480 59.480 59.417 0.062 RESID 83 (E): CB 29.340 29.340 29.494 -0.154 RESID 83 (E): H 7.999 7.999 7.618 0.381 RESID 84 (L): N 119.684 119.684 119.787 -0.103 RESID 84 (L): HA 3.942 3.942 3.937 0.005 RESID 84 (L): C 179.264 179.264 179.120 0.144 RESID 84 (L): CA 58.090 58.090 57.996 0.094 RESID 84 (L): CB 42.310 42.310 41.825 0.485 RESID 84 (L): H 7.470 7.470 7.957 -0.487 RESID 85 (L): N 119.086 119.086 118.401 0.685 RESID 85 (L): HA 3.384 3.384 3.684 -0.300 RESID 85 (L): C 176.064 176.064 179.142 -3.078 RESID 85 (L): CA 57.860 57.860 57.205 0.655 RESID 85 (L): CB 42.360 42.360 40.988 1.372 RESID 85 (L): H 7.726 7.726 7.718 0.008 RESID 86 (S): N 105.708 105.708 112.735 -7.027 RESID 86 (S): HA 4.283 4.283 4.764 -0.481 RESID 86 (S): C 176.351 176.351 175.868 0.483 RESID 86 (S): CA 60.380 60.380 60.356 0.024 RESID 86 (S): CB 64.400 64.400 63.356 1.044 RESID 86 (S): H 7.617 7.617 7.936 -0.319 RESID 87 (S): N 115.392 115.392 115.428 -0.036 RESID 87 (S): HA 4.345 4.345 4.468 -0.123 RESID 87 (S): C 174.534 174.534 174.310 0.224 RESID 87 (S): CA 59.820 59.820 60.085 -0.265 RESID 87 (S): CB 64.340 64.340 63.997 0.343 RESID 87 (S): H 7.644 7.644 7.718 -0.074 RESID 88 (D): N 120.295 120.295 120.016 0.279 RESID 88 (D): HA 4.604 4.604 4.780 -0.176 RESID 88 (D): C 175.618 175.618 176.258 -0.640 RESID 88 (D): CA 54.010 54.010 53.553 0.457 RESID 88 (D): CB 41.020 41.020 43.049 -2.029 RESID 88 (D): H 7.104 7.104 7.505 -0.401 RESID 89 (G): N 111.841 111.841 112.168 -0.327 RESID 89 (G): C 176.171 176.171 175.108 1.063 RESID 89 (G): CA 47.680 47.680 46.628 1.052 RESID 89 (G): H 9.325 9.325 8.758 0.567 RESID 90 (M): N 117.877 117.877 117.722 0.155 RESID 90 (M): HA 4.075 4.075 4.293 -0.218 RESID 90 (M): C 178.456 178.456 178.218 0.238 RESID 90 (M): CA 56.400 56.400 56.356 0.044 RESID 90 (M): CB 30.540 30.540 32.417 -1.877 RESID 90 (M): H 8.593 8.593 7.449 1.144 RESID 91 (L): N 118.027 118.027 119.639 -1.612 RESID 91 (L): HA 4.279 4.279 4.322 -0.043 RESID 91 (L): C 176.298 176.298 176.942 -0.644 RESID 91 (L): CA 55.460 55.460 56.580 -1.120 RESID 91 (L): CB 43.130 43.130 42.187 0.943 RESID 91 (L): H 8.224 8.224 7.900 0.324 RESID 92 (V): N 120.960 120.960 116.672 4.288 RESID 92 (V): HA 4.001 4.001 4.191 -0.190 RESID 92 (V): C 175.990 175.990 176.192 -0.202 RESID 92 (V): CA 61.150 61.150 61.836 -0.685 RESID 92 (V): CB 32.270 32.270 32.515 -0.245 RESID 92 (V): H 7.093 7.093 7.045 0.048 RESID 93 (K): N 130.687 130.687 125.973 4.714 RESID 93 (K): HA 3.706 3.706 4.132 -0.426 RESID 93 (K): C 171.855 171.855 176.915 -5.060 RESID 93 (K): CA 57.920 57.920 56.530 1.390 RESID 93 (K): CB 32.800 32.800 31.372 1.428 RESID 93 (K): H 8.442 8.442 8.190 0.252 RESID 94 (R): N 115.791 115.791 123.799 -8.008 RESID 94 (R): H 7.676 7.676 8.311 -0.635 RESID 95 (P): C 175.108 175.108 175.470 -0.362 RESID 96 (L): N 128.494 128.494 126.093 2.401 RESID 96 (L): HA 4.981 4.981 5.430 -0.449 RESID 96 (L): C 173.216 173.216 174.237 -1.021 RESID 96 (L): CA 54.870 54.870 53.800 1.070 RESID 96 (L): CB 43.660 43.660 46.958 -3.298 RESID 96 (L): H 8.246 8.246 8.645 -0.399 RESID 97 (A): N 131.035 131.035 126.473 4.562 RESID 97 (A): HA 5.870 5.870 5.443 0.427 RESID 97 (A): C 174.938 174.938 175.061 -0.123 RESID 97 (A): CA 49.850 49.850 51.380 -1.530 RESID 97 (A): CB 20.070 20.070 21.950 -1.880 RESID 97 (A): H 8.839 8.839 8.963 -0.124 RESID 98 (V): N 119.830 119.830 124.186 -4.356 RESID 98 (V): HA 5.556 5.556 5.360 0.196 RESID 98 (V): C 173.896 173.896 173.556 0.340 RESID 98 (V): CA 59.270 59.270 59.536 -0.266 RESID 98 (V): CB 35.970 35.970 35.691 0.279 RESID 98 (V): H 8.824 8.824 8.793 0.031 RESID 99 (M): N 127.537 127.537 123.039 4.498 RESID 99 (M): HA 4.430 4.430 4.987 -0.557 RESID 99 (M): CA 56.710 56.710 54.006 2.704 RESID 99 (M): CB 31.050 31.050 36.211 -5.161 RESID 99 (M): H 8.873 8.873 8.948 -0.075 RESID 100 (G): C 173.024 173.024 174.470 -1.446 RESID 100 (G): CA 47.970 47.970 46.872 1.098 RESID 101 (D): N 124.308 124.308 114.928 9.380 RESID 101 (D): HA 4.199 4.199 4.725 -0.526 RESID 101 (D): C 175.172 175.172 175.436 -0.264 RESID 101 (D): CA 53.310 53.310 53.142 0.169 RESID 101 (D): CB 40.170 40.170 41.831 -1.661 RESID 101 (D): H 8.257 8.257 8.560 -0.303 RESID 102 (K): N 121.002 121.002 119.705 1.297 RESID 102 (K): HA 4.406 4.406 4.657 -0.251 RESID 102 (K): C 174.257 174.257 174.181 0.076 RESID 102 (K): CA 55.370 55.370 55.276 0.094 RESID 102 (K): CB 36.230 36.230 34.955 1.275 RESID 102 (K): H 8.108 8.108 7.884 0.224 RESID 103 (I): N 118.488 118.488 121.054 -2.566 RESID 103 (I): HA 5.859 5.859 5.104 0.755 RESID 103 (I): C 173.652 173.652 173.733 -0.081 RESID 103 (I): CA 58.620 58.620 60.273 -1.653 RESID 103 (I): CB 42.250 42.250 41.874 0.376 RESID 103 (I): H 8.038 8.038 8.181 -0.143 RESID 104 (T): N 115.441 115.441 116.600 -1.159 RESID 104 (T): HA 4.524 4.524 4.657 -0.133 RESID 104 (T): C 173.503 173.503 172.797 0.706 RESID 104 (T): CA 60.660 60.660 60.288 0.372 RESID 104 (T): CB 72.460 72.460 71.718 0.742 RESID 104 (T): H 9.360 9.360 8.905 0.456 RESID 105 (L): N 123.352 123.352 126.880 -3.528 RESID 105 (L): HA 5.023 5.023 4.649 0.374 RESID 105 (L): C 178.860 178.860 177.795 1.065 RESID 105 (L): CA 53.040 53.040 54.491 -1.451 RESID 105 (L): CB 44.290 44.290 43.484 0.805 RESID 105 (L): H 8.857 8.857 8.403 0.454 RESID 106 (G): N 108.363 108.363 111.391 -3.028 RESID 106 (G): C 172.100 172.100 173.530 -1.430 RESID 106 (G): CA 44.870 44.870 44.707 0.163 RESID 106 (G): H 8.241 8.241 8.483 -0.242 RESID 107 (F): HA 4.688 4.688 4.692 -0.004 RESID 107 (F): CA 58.000 58.000 57.807 0.193 RESID 107 (F): CB 41.620 41.620 39.074 2.546 RESID 108 (K): N 129.677 129.677 128.236 1.441 RESID 108 (K): HA 3.902 3.902 4.246 -0.344 RESID 108 (K): CA 54.650 54.650 54.540 0.110 RESID 108 (K): CB 34.130 34.130 32.872 1.258 RESID 108 (K): H 7.351 7.351 7.092 0.259 RESID 109 (E): HA 2.960 2.960 3.256 -0.295 RESID 109 (E): C 177.255 177.255 177.552 -0.297 RESID 109 (E): CA 60.840 60.840 59.748 1.092 RESID 109 (E): CB 29.300 29.300 29.516 -0.216 RESID 110 (D): N 115.831 115.831 118.667 -2.836 RESID 110 (D): HA 4.157 4.157 4.335 -0.178 RESID 110 (D): C 178.456 178.456 178.494 -0.038 RESID 110 (D): CA 56.910 56.910 56.852 0.058 RESID 110 (D): CB 39.210 39.210 40.322 -1.112 RESID 110 (D): H 8.654 8.654 8.034 0.620 RESID 111 (Q): N 119.458 119.458 119.523 -0.065 RESID 111 (Q): HA 4.081 4.081 3.846 0.235 RESID 111 (Q): C 179.189 179.189 178.038 1.151 RESID 111 (Q): CA 58.140 58.140 58.879 -0.739 RESID 111 (Q): CB 28.850 28.850 27.900 0.950 RESID 111 (Q): H 6.993 6.993 8.103 -1.110 RESID 112 (Y): N 124.973 124.973 118.711 6.262 RESID 112 (Y): HA 3.927 3.927 4.041 -0.114 RESID 112 (Y): C 178.254 178.254 177.888 0.366 RESID 112 (Y): CA 62.690 62.690 60.358 2.332 RESID 112 (Y): CB 36.660 36.660 37.647 -0.987 RESID 112 (Y): H 8.289 8.289 7.988 0.301 RESID 113 (K): N 118.329 118.329 118.797 -0.468 RESID 113 (K): HA 3.913 3.913 4.159 -0.246 RESID 113 (K): C 178.296 178.296 178.102 0.194 RESID 113 (K): CA 60.080 60.080 58.667 1.413 RESID 113 (K): CB 32.810 32.810 31.967 0.843 RESID 113 (K): H 8.310 8.310 7.950 0.360 RESID 114 (E): N 115.605 115.605 118.588 -2.983 RESID 114 (E): HA 3.896 3.896 4.207 -0.311 RESID 114 (E): C 177.308 177.308 177.797 -0.489 RESID 114 (E): CA 58.310 58.310 58.449 -0.139 RESID 114 (E): CB 30.140 30.140 29.796 0.344 RESID 114 (E): H 7.603 7.603 7.809 -0.206 RESID 115 (T): N 112.256 112.256 114.857 -2.601 RESID 115 (T): HA 3.666 3.666 4.158 -0.492 RESID 115 (T): C 174.672 174.672 175.340 -0.668 RESID 115 (T): CA 65.710 65.710 65.935 -0.225 RESID 115 (T): CB 68.700 68.700 68.996 -0.296 RESID 115 (T): H 7.591 7.591 7.825 -0.234 RESID 116 (W): N 116.495 116.495 120.350 -3.855 RESID 116 (W): HA 5.303 5.303 4.519 0.784 RESID 116 (W): C 176.553 176.553 177.375 -0.822 RESID 116 (W): CA 55.620 55.620 58.253 -2.633 RESID 116 (W): CB 31.430 31.430 29.843 1.587 RESID 116 (W): H 7.661 7.661 7.471 0.190 RESID 117 (L): N 116.588 116.588 118.025 -1.437 RESID 117 (L): HA 4.602 4.602 4.435 0.167 RESID 117 (L): C 175.788 175.788 176.999 -1.211 RESID 117 (L): CA 53.860 53.860 54.169 -0.309 RESID 117 (L): CB 40.880 40.880 42.178 -1.298 RESID 117 (L): H 6.922 6.922 7.656 -0.734 N HA C CA CB H RESID 3 (K): 0.274 0.164 -2.457 1.948 2.129 -0.016 RESID 4 (F): 0.722 0.048 -1.372 0.918 3.790 0.303 RESID 5 (Y): -1.597 -0.158 0.573 -0.347 -0.562 0.811 RESID 6 (Q): -1.241 -0.233 -1.456 -0.405 -1.533 0.453 RESID 7 (Y): -2.939 -0.172 ----- -1.313 0.511 -1.544 RESID 12 (T): ----- -0.201 -0.036 -0.448 0.355 ----- RESID 13 (C): -3.772 -0.111 -1.229 1.686 6.801 0.609 RESID 14 (K): -0.206 0.001 0.097 -0.218 0.288 -0.282 RESID 15 (K): 0.304 -0.428 -1.168 0.195 0.570 0.022 RESID 16 (A): 0.766 -1.519 -1.242 -0.764 0.900 -0.878 RESID 17 (A): -0.304 -0.065 -0.846 0.269 -0.936 -0.126 RESID 18 (K): -4.007 -0.111 0.242 0.241 0.059 -0.252 RESID 19 (F): 0.692 -0.050 -0.504 -0.053 -0.183 -0.487 RESID 20 (L): 0.141 0.277 1.172 0.433 -0.412 0.096 RESID 21 (D): -0.328 0.035 1.840 0.387 -0.546 0.725 RESID 22 (E): 3.570 -0.268 0.210 0.591 -0.692 0.699 RESID 23 (Y): -0.920 -0.216 0.331 0.726 0.413 -0.089 RESID 24 (G): 1.845 ----- -0.119 1.658 ----- 0.382 RESID 25 (V): 3.407 -0.182 0.293 -0.147 -0.334 0.360 RESID 26 (S): -0.928 -0.081 0.123 0.330 1.686 -0.051 RESID 27 (Y): -2.478 -0.184 -2.496 1.214 -0.231 0.239 RESID 28 (E): 2.889 -0.046 ----- -0.746 -0.189 0.066 RESID 29 (P): ----- 0.786 1.177 -1.296 1.053 ----- RESID 30 (I): 9.265 -0.372 0.732 1.838 1.372 0.916 RESID 31 (D): 5.910 -0.483 -0.763 -0.912 0.408 0.331 RESID 32 (I): 1.637 -0.065 -2.474 -0.344 1.929 0.450 RESID 33 (V): 4.246 -0.161 -0.720 0.714 0.665 0.344 RESID 34 (Q): 1.808 -0.112 0.795 -0.035 0.703 0.277 RESID 35 (H): 0.367 0.005 -0.016 -1.085 -1.405 0.440 RESID 36 (T): -0.789 -0.487 ----- 0.719 1.192 -0.341 RESID 37 (P): ----- -0.051 -1.281 0.340 -2.129 ----- RESID 38 (T): -1.400 -0.020 -0.785 -0.195 1.687 0.327 RESID 39 (I): -0.857 -0.188 0.121 1.615 0.484 0.189 RESID 40 (N): -1.535 -0.115 0.853 -0.113 0.580 -0.218 RESID 41 (E): 1.192 -0.077 1.110 0.331 0.489 0.127 RESID 42 (F): -0.003 0.035 0.905 1.297 0.622 0.514 RESID 43 (K): 0.425 -0.219 0.405 1.602 0.286 0.687 RESID 44 (T): 1.169 -0.182 -1.313 0.295 0.087 0.041 RESID 45 (I): 3.913 -0.086 2.155 1.254 1.337 0.321 RESID 46 (I): 2.236 -0.389 1.118 1.010 -0.032 0.587 RESID 47 (A): 2.779 -0.100 1.059 0.379 -0.110 0.448 RESID 48 (N): -2.490 -0.166 0.501 0.255 -0.567 0.069 RESID 49 (T): -4.472 -0.078 0.829 -0.257 2.092 0.108 RESID 50 (G): 1.156 ----- -0.427 0.804 ----- 0.424 RESID 51 (V): 1.916 -0.295 -2.551 0.512 -1.896 -0.004 RESID 52 (E): 0.167 -0.178 1.487 -0.213 0.198 -0.610 RESID 53 (I): -0.702 -0.356 0.139 2.224 -0.206 -0.428 RESID 54 (N): -1.355 -0.301 1.565 -0.557 -1.001 0.174 RESID 55 (K): 0.295 0.013 -0.176 -0.482 0.648 -0.553 RESID 56 (L): -3.859 -0.322 0.155 0.569 0.137 0.565 RESID 57 (F): -3.303 -0.206 -0.120 0.184 0.927 -0.427 RESID 58 (N): -1.517 0.046 ----- -2.141 -1.135 0.157 RESID 60 (H): ----- -0.124 0.412 0.387 -0.437 ----- RESID 61 (G): -3.431 ----- ----- 0.441 ----- -1.338 RESID 63 (K): ----- -0.096 -1.594 -0.528 -1.437 ----- RESID 64 (Y): -0.641 -0.461 2.356 0.282 0.295 -0.297 RESID 65 (R): 2.545 -0.151 2.389 2.243 0.367 -0.223 RESID 66 (E): 2.106 -0.275 0.796 0.706 -0.044 1.056 RESID 67 (L): -1.712 -0.151 -0.123 -0.360 -0.066 0.162 RESID 68 (D): 3.345 0.156 0.819 -0.303 1.324 -0.175 RESID 69 (L): -2.550 -0.372 -0.758 0.386 -2.357 -0.177 RESID 70 (K): 1.330 0.349 -0.468 0.870 0.523 1.180 RESID 71 (N): -3.688 0.294 -0.157 -1.276 1.785 -0.749 RESID 72 (K): 0.301 -0.108 1.020 -0.740 1.162 0.558 RESID 73 (L): -0.197 -0.373 -0.422 1.375 -0.611 0.338 RESID 74 (Q): -2.617 0.006 -0.260 -0.831 0.266 0.063 RESID 75 (T): -5.382 -0.054 -0.374 -0.519 -0.237 0.061 RESID 76 (L): 1.979 -0.196 1.364 0.306 2.266 -0.393 RESID 77 (S): 6.277 -0.175 0.431 -0.064 0.361 1.279 RESID 78 (D): 0.004 -0.172 0.228 0.968 -1.279 0.180 RESID 79 (D): -2.299 -0.070 1.245 0.519 -0.565 -0.305 RESID 80 (E): 0.739 -0.320 1.299 0.402 1.416 -0.099 RESID 81 (K): 0.492 -0.438 -1.310 1.348 1.138 0.892 RESID 82 (L): -1.851 0.009 0.148 -0.374 0.091 0.325 RESID 83 (E): 0.941 -0.214 -0.319 0.062 -0.154 0.381 RESID 84 (L): -0.103 0.005 0.144 0.094 0.485 -0.487 RESID 85 (L): 0.685 -0.300 -3.078 0.655 1.372 0.008 RESID 86 (S): -7.027 -0.481 0.483 0.024 1.044 -0.319 RESID 87 (S): -0.036 -0.123 0.224 -0.265 0.343 -0.074 RESID 88 (D): 0.279 -0.176 -0.640 0.457 -2.029 -0.401 RESID 89 (G): -0.327 ----- 1.063 1.052 ----- 0.567 RESID 90 (M): 0.155 -0.218 0.238 0.044 -1.877 1.144 RESID 91 (L): -1.612 -0.043 -0.644 -1.120 0.943 0.324 RESID 92 (V): 4.288 -0.190 -0.202 -0.685 -0.245 0.048 RESID 93 (K): 4.714 -0.426 -5.060 1.390 1.428 0.252 RESID 94 (R): -8.008 ----- ----- ----- ----- -0.635 RESID 95 (P): ----- ----- -0.362 ----- ----- ----- RESID 96 (L): 2.401 -0.449 -1.021 1.070 -3.298 -0.399 RESID 97 (A): 4.562 0.427 -0.123 -1.530 -1.880 -0.124 RESID 98 (V): -4.356 0.196 0.340 -0.266 0.279 0.031 RESID 99 (M): 4.498 -0.557 ----- 2.704 -5.161 -0.075 RESID 100 (G): ----- ----- -1.446 1.098 ----- ----- RESID 101 (D): 9.380 -0.526 -0.264 0.169 -1.661 -0.303 RESID 102 (K): 1.297 -0.251 0.076 0.094 1.275 0.224 RESID 103 (I): -2.566 0.755 -0.081 -1.653 0.376 -0.143 RESID 104 (T): -1.159 -0.133 0.706 0.372 0.742 0.456 RESID 105 (L): -3.528 0.374 1.065 -1.451 0.805 0.454 RESID 106 (G): -3.028 ----- -1.430 0.163 ----- -0.242 RESID 107 (F): ----- -0.004 ----- 0.193 2.546 ----- RESID 108 (K): 1.441 -0.344 ----- 0.110 1.258 0.259 RESID 109 (E): ----- -0.295 -0.297 1.092 -0.216 ----- RESID 110 (D): -2.836 -0.178 -0.038 0.058 -1.112 0.620 RESID 111 (Q): -0.065 0.235 1.151 -0.739 0.950 -1.110 RESID 112 (Y): 6.262 -0.114 0.366 2.332 -0.987 0.301 RESID 113 (K): -0.468 -0.246 0.194 1.413 0.843 0.360 RESID 114 (E): -2.983 -0.311 -0.489 -0.139 0.344 -0.206 RESID 115 (T): -2.601 -0.492 -0.668 -0.225 -0.296 -0.234 RESID 116 (W): -3.855 0.784 -0.822 -2.633 1.587 0.190 RESID 117 (L): -1.437 0.167 -1.211 -0.309 -1.298 -0.734 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 101 Average Difference: -0.038 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 114 Average Difference: 0.108 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 101 Average Difference: 0.088 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 108 Average Difference: -0.223 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 102 Average Difference: -0.232 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 101 Average Difference: -0.077 +/- 0.505 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.248 2.100 RESID 2 (I): HA 3.576 3.576 3.976 -0.400 RESID 2 (I): C 175.884 175.884 175.929 -0.045 RESID 2 (I): CA 62.790 62.790 61.861 0.929 RESID 2 (I): CB 40.400 40.400 37.229 3.171 RESID 2 (I): H 7.539 7.539 8.135 -0.596 RESID 3 (K): N 128.600 128.600 128.479 0.121 RESID 3 (K): HA 4.335 4.335 4.177 0.158 RESID 3 (K): C 173.322 173.322 175.807 -2.485 RESID 3 (K): CA 56.630 56.630 54.600 2.030 RESID 3 (K): CB 32.800 32.800 30.576 2.224 RESID 3 (K): H 8.524 8.524 8.531 -0.007 RESID 4 (F): N 128.560 128.560 127.806 0.754 RESID 4 (F): HA 4.835 4.835 4.691 0.144 RESID 4 (F): C 172.546 172.546 173.785 -1.239 RESID 4 (F): CA 56.570 56.570 55.698 0.872 RESID 4 (F): CB 42.600 42.600 38.844 3.756 RESID 4 (F): H 8.412 8.412 8.100 0.312 RESID 5 (Y): N 125.785 125.785 127.523 -1.738 RESID 5 (Y): HA 5.126 5.126 5.328 -0.202 RESID 5 (Y): C 175.852 175.852 175.207 0.645 RESID 5 (Y): CA 57.980 57.980 57.935 0.045 RESID 5 (Y): CB 38.550 38.550 39.164 -0.615 RESID 5 (Y): H 9.313 9.313 8.431 0.882 RESID 6 (Q): N 117.436 117.436 119.422 -1.986 RESID 6 (Q): HA 4.622 4.622 5.158 -0.536 RESID 6 (Q): C 171.951 171.951 173.838 -1.887 RESID 6 (Q): CA 53.430 53.430 53.897 -0.467 RESID 6 (Q): CB 30.490 30.490 31.748 -1.258 RESID 6 (Q): H 9.110 9.110 8.647 0.463 RESID 7 (Y): N 116.309 116.309 119.346 -3.037 RESID 7 (Y): HA 4.953 4.953 4.700 0.253 RESID 7 (Y): CA 56.130 56.130 58.217 -2.087 RESID 7 (Y): CB 42.860 42.860 41.387 1.473 RESID 7 (Y): H 7.075 7.075 8.306 -1.231 RESID 12 (T): HA 3.868 3.868 3.946 -0.078 RESID 12 (T): C 176.203 176.203 176.500 -0.297 RESID 12 (T): CA 65.930 65.930 66.381 -0.451 RESID 12 (T): CB 68.630 68.630 68.682 -0.052 RESID 13 (C): N 116.721 116.721 119.184 -2.463 RESID 13 (C): HA 4.231 4.231 4.156 0.075 RESID 13 (C): C 174.938 174.938 176.755 -1.817 RESID 13 (C): CA 63.790 63.790 62.711 1.079 RESID 13 (C): CB 33.590 33.590 27.137 6.453 RESID 13 (C): H 8.441 8.441 8.628 -0.187 RESID 14 (K): N 119.429 119.429 120.122 -0.693 RESID 14 (K): HA 4.037 4.037 4.097 -0.060 RESID 14 (K): C 179.370 179.370 179.405 -0.035 RESID 14 (K): CA 59.150 59.150 58.720 0.430 RESID 14 (K): CB 32.270 32.270 31.880 0.390 RESID 14 (K): H 7.805 7.805 7.813 -0.008 RESID 15 (K): N 119.379 119.379 119.069 0.310 RESID 15 (K): HA 3.677 3.677 4.128 -0.451 RESID 15 (K): C 177.999 177.999 179.269 -1.270 RESID 15 (K): CA 59.270 59.270 58.959 0.311 RESID 15 (K): CB 32.630 32.630 31.998 0.632 RESID 15 (K): H 7.612 7.612 7.484 0.128 RESID 16 (A): N 122.940 122.940 121.124 1.816 RESID 16 (A): HA 2.906 2.906 4.226 -1.321 RESID 16 (A): C 177.999 177.999 179.356 -1.357 RESID 16 (A): CA 54.370 54.370 54.871 -0.501 RESID 16 (A): CB 19.270 19.270 18.177 1.093 RESID 16 (A): H 7.346 7.346 8.513 -1.167 RESID 17 (A): N 120.093 120.093 120.491 -0.398 RESID 17 (A): HA 2.965 2.965 3.270 -0.305 RESID 17 (A): C 178.466 178.466 179.458 -0.992 RESID 17 (A): CA 54.870 54.870 54.623 0.247 RESID 17 (A): CB 17.270 17.270 18.178 -0.908 RESID 17 (A): H 7.959 7.959 7.861 0.098 RESID 18 (K): N 115.894 115.894 119.653 -3.759 RESID 18 (K): HA 3.965 3.965 4.124 -0.159 RESID 18 (K): C 178.647 178.647 178.558 0.089 RESID 18 (K): CA 58.910 58.910 58.532 0.378 RESID 18 (K): CB 32.180 32.180 32.065 0.115 RESID 18 (K): H 7.565 7.565 7.850 -0.285 RESID 19 (F): N 120.854 120.854 121.363 -0.509 RESID 19 (F): HA 4.239 4.239 4.223 0.016 RESID 19 (F): C 176.925 176.925 177.353 -0.428 RESID 19 (F): CA 61.730 61.730 61.607 0.123 RESID 19 (F): CB 39.140 39.140 38.940 0.200 RESID 19 (F): H 7.496 7.496 7.960 -0.464 RESID 20 (L): N 118.913 118.913 118.075 0.838 RESID 20 (L): HA 3.898 3.898 3.514 0.384 RESID 20 (L): C 179.657 179.657 178.161 1.496 RESID 20 (L): CA 58.330 58.330 57.470 0.860 RESID 20 (L): CB 40.460 40.460 40.657 -0.197 RESID 20 (L): H 8.012 8.012 7.765 0.247 RESID 21 (D): N 118.448 118.448 118.602 -0.154 RESID 21 (D): HA 4.456 4.456 4.459 -0.003 RESID 21 (D): C 180.358 180.358 178.555 1.803 RESID 21 (D): CA 57.680 57.680 57.136 0.544 RESID 21 (D): CB 40.520 40.520 41.021 -0.501 RESID 21 (D): H 8.814 8.814 7.928 0.886 RESID 22 (E): N 122.661 122.661 119.682 2.979 RESID 22 (E): HA 3.742 3.742 4.053 -0.311 RESID 22 (E): C 178.371 178.371 178.362 0.009 RESID 22 (E): CA 59.240 59.240 58.800 0.441 RESID 22 (E): CB 28.780 28.780 29.438 -0.658 RESID 22 (E): H 8.544 8.544 7.781 0.763 RESID 23 (Y): N 114.768 114.768 116.831 -2.063 RESID 23 (Y): HA 4.250 4.250 4.333 -0.083 RESID 23 (Y): C 175.724 175.724 176.458 -0.734 RESID 23 (Y): CA 59.070 59.070 59.282 -0.212 RESID 23 (Y): CB 39.020 39.020 38.783 0.237 RESID 23 (Y): H 7.522 7.522 7.738 -0.216 RESID 24 (G): N 110.449 110.449 106.783 3.666 RESID 24 (G): C 174.534 174.534 174.415 0.119 RESID 24 (G): CA 47.120 47.120 45.065 2.055 RESID 24 (G): H 7.792 7.792 7.535 0.257 RESID 25 (V): N 122.714 122.714 119.174 3.540 RESID 25 (V): HA 3.959 3.959 4.076 -0.117 RESID 25 (V): C 176.266 176.266 176.397 -0.131 RESID 25 (V): CA 62.000 62.000 62.466 -0.466 RESID 25 (V): CB 32.480 32.480 32.440 0.040 RESID 25 (V): H 8.393 8.393 7.995 0.398 RESID 26 (S): N 123.498 123.498 122.500 0.998 RESID 26 (S): HA 4.351 4.351 4.447 -0.096 RESID 26 (S): C 173.513 173.513 173.561 -0.048 RESID 26 (S): CA 59.040 59.040 58.772 0.268 RESID 26 (S): CB 63.530 63.530 61.576 1.954 RESID 26 (S): H 8.559 8.559 8.525 0.034 RESID 27 (Y): N 119.756 119.756 121.118 -1.362 RESID 27 (Y): HA 4.983 4.983 5.161 -0.178 RESID 27 (Y): C 172.355 172.355 174.088 -1.733 RESID 27 (Y): CA 55.750 55.750 55.114 0.637 RESID 27 (Y): CB 40.730 40.730 41.532 -0.802 RESID 27 (Y): H 7.838 7.838 7.870 -0.032 RESID 28 (E): N 123.126 123.126 121.442 1.684 RESID 28 (E): HA 4.728 4.728 4.693 0.035 RESID 28 (E): CA 51.420 51.420 51.941 -0.521 RESID 28 (E): CB 31.790 31.790 31.983 -0.193 RESID 28 (E): H 9.006 9.006 9.019 -0.013 RESID 29 (P): HA 5.619 5.619 4.878 0.741 RESID 29 (P): C 177.276 177.276 176.032 1.244 RESID 29 (P): CA 61.820 61.820 62.721 -0.901 RESID 29 (P): CB 31.890 31.890 30.826 1.064 RESID 30 (I): N 127.043 127.043 119.416 7.627 RESID 30 (I): HA 4.104 4.104 4.246 -0.142 RESID 30 (I): C 174.948 174.948 174.565 0.383 RESID 30 (I): CA 60.360 60.360 58.690 1.670 RESID 30 (I): CB 42.210 42.210 40.216 1.994 RESID 30 (I): H 9.148 9.148 8.130 1.018 RESID 31 (D): N 128.946 128.946 124.780 4.166 RESID 31 (D): HA 4.892 4.892 5.201 -0.309 RESID 31 (D): C 176.373 176.373 177.342 -0.969 RESID 31 (D): CA 54.600 54.600 56.110 -1.510 RESID 31 (D): CB 42.920 42.920 41.921 0.999 RESID 31 (D): H 9.092 9.092 8.896 0.196 RESID 32 (I): N 127.576 127.576 125.755 1.821 RESID 32 (I): HA 4.092 4.092 4.168 -0.076 RESID 32 (I): C 174.013 174.013 176.348 -2.335 RESID 32 (I): CA 62.520 62.520 62.864 -0.344 RESID 32 (I): CB 40.750 40.750 38.673 2.077 RESID 32 (I): H 9.362 9.362 8.834 0.528 RESID 33 (V): N 123.498 123.498 117.255 6.243 RESID 33 (V): HA 3.643 3.643 3.936 -0.293 RESID 33 (V): C 176.819 176.819 176.747 0.072 RESID 33 (V): CA 65.050 65.050 63.107 1.943 RESID 33 (V): CB 31.970 31.970 31.243 0.727 RESID 33 (V): H 8.445 8.445 7.985 0.460 RESID 34 (Q): N 119.897 119.897 117.809 2.088 RESID 34 (Q): HA 3.953 3.953 4.202 -0.249 RESID 34 (Q): C 176.734 176.734 175.894 0.840 RESID 34 (Q): CA 57.540 57.540 56.702 0.838 RESID 34 (Q): CB 29.860 29.860 29.488 0.372 RESID 34 (Q): H 8.650 8.650 8.255 0.395 RESID 35 (H): N 118.090 118.090 117.973 0.117 RESID 35 (H): HA 4.964 4.964 4.931 0.033 RESID 35 (H): C 173.758 173.758 173.701 0.057 RESID 35 (H): CA 53.660 53.660 55.085 -1.425 RESID 35 (H): CB 29.190 29.190 30.919 -1.729 RESID 35 (H): H 8.178 8.178 7.712 0.466 RESID 36 (T): N 118.794 118.794 118.736 0.058 RESID 36 (T): HA 4.142 4.142 4.510 -0.368 RESID 36 (T): CA 62.080 62.080 62.067 0.013 RESID 36 (T): CB 70.180 70.180 69.040 1.140 RESID 36 (T): H 7.468 7.468 7.878 -0.410 RESID 37 (P): HA 4.275 4.275 4.341 -0.066 RESID 37 (P): C 174.970 174.970 176.689 -1.719 RESID 37 (P): CA 62.970 62.970 62.553 0.417 RESID 37 (P): CB 29.430 29.430 31.436 -2.006 RESID 38 (T): N 111.512 111.512 113.140 -1.628 RESID 38 (T): HA 4.298 4.298 4.392 -0.094 RESID 38 (T): C 175.756 175.756 176.372 -0.616 RESID 38 (T): CA 60.700 60.700 60.834 -0.134 RESID 38 (T): CB 71.560 71.560 70.374 1.186 RESID 38 (T): H 8.220 8.220 8.002 0.218 RESID 39 (I): N 119.950 119.950 121.287 -1.337 RESID 39 (I): HA 3.677 3.677 3.861 -0.184 RESID 39 (I): C 177.871 177.871 177.822 0.049 RESID 39 (I): CA 67.100 67.100 65.214 1.886 RESID 39 (I): CB 38.140 38.140 37.743 0.397 RESID 39 (I): H 8.763 8.763 8.684 0.079 RESID 40 (N): N 116.189 116.189 118.240 -2.051 RESID 40 (N): HA 4.349 4.349 4.392 -0.043 RESID 40 (N): C 178.445 178.445 177.364 1.081 RESID 40 (N): CA 56.330 56.330 56.997 -0.667 RESID 40 (N): CB 37.940 37.940 37.765 0.175 RESID 40 (N): H 8.180 8.180 8.440 -0.260 RESID 41 (E): N 121.970 121.970 120.609 1.361 RESID 41 (E): HA 3.915 3.915 4.012 -0.097 RESID 41 (E): C 180.093 180.093 178.910 1.183 RESID 41 (E): CA 59.590 59.590 59.223 0.367 RESID 41 (E): CB 29.750 29.750 29.265 0.485 RESID 41 (E): H 7.782 7.782 7.814 -0.032 RESID 42 (F): N 118.929 118.929 118.915 0.014 RESID 42 (F): HA 4.170 4.170 4.108 0.062 RESID 42 (F): C 178.488 178.488 177.625 0.863 RESID 42 (F): CA 63.020 63.020 61.935 1.085 RESID 42 (F): CB 39.230 39.230 38.648 0.583 RESID 42 (F): H 8.776 8.776 8.268 0.508 RESID 43 (K): N 118.820 118.820 118.327 0.493 RESID 43 (K): HA 3.795 3.795 4.027 -0.232 RESID 43 (K): C 179.816 179.816 179.282 0.534 RESID 43 (K): CA 61.150 61.150 59.521 1.629 RESID 43 (K): CB 32.240 32.240 31.909 0.331 RESID 43 (K): H 8.775 8.775 8.222 0.553 RESID 44 (T): N 118.754 118.754 117.694 1.060 RESID 44 (T): HA 3.894 3.894 4.049 -0.155 RESID 44 (T): C 175.214 175.214 176.571 -1.357 RESID 44 (T): CA 66.900 66.900 66.818 0.082 RESID 44 (T): CB 68.920 68.920 68.896 0.024 RESID 44 (T): H 7.959 7.959 7.895 0.064 RESID 45 (I): N 122.671 122.671 120.044 2.627 RESID 45 (I): HA 3.807 3.807 3.860 -0.053 RESID 45 (I): C 180.273 180.273 177.588 2.685 RESID 45 (I): CA 66.050 66.050 64.863 1.187 RESID 45 (I): CB 38.750 38.750 37.569 1.181 RESID 45 (I): H 8.100 8.100 7.846 0.254 RESID 46 (I): N 123.392 123.392 121.258 2.134 RESID 46 (I): HA 3.525 3.525 3.957 -0.432 RESID 46 (I): C 178.509 178.509 178.605 -0.096 RESID 46 (I): CA 65.810 65.810 64.716 1.093 RESID 46 (I): CB 38.110 38.110 37.845 0.265 RESID 46 (I): H 8.778 8.778 8.043 0.735 RESID 47 (A): N 123.336 123.336 122.246 1.090 RESID 47 (A): HA 4.048 4.048 4.073 -0.025 RESID 47 (A): C 180.114 180.114 179.014 1.100 RESID 47 (A): CA 54.900 54.900 54.968 -0.068 RESID 47 (A): CB 18.330 18.330 18.337 -0.007 RESID 47 (A): H 8.232 8.232 7.939 0.293 RESID 48 (N): N 114.090 114.090 116.079 -1.989 RESID 48 (N): HA 4.490 4.490 4.719 -0.229 RESID 48 (N): C 177.776 177.776 177.699 0.077 RESID 48 (N): CA 55.070 55.070 54.812 0.258 RESID 48 (N): CB 38.670 38.670 39.267 -0.597 RESID 48 (N): H 8.464 8.464 8.116 0.348 RESID 49 (T): N 106.742 106.742 111.574 -4.832 RESID 49 (T): HA 4.471 4.471 4.493 -0.022 RESID 49 (T): C 176.968 176.968 176.373 0.595 RESID 49 (T): CA 62.550 62.550 63.693 -1.143 RESID 49 (T): CB 72.150 72.150 70.069 2.082 RESID 49 (T): H 8.035 8.035 8.175 -0.140 RESID 50 (G): N 112.246 112.246 112.155 0.091 RESID 50 (G): C 174.055 174.055 174.409 -0.354 RESID 50 (G): CA 45.940 45.940 45.481 0.459 RESID 50 (G): H 8.323 8.323 7.953 0.370 RESID 51 (V): N 121.212 121.212 119.149 2.063 RESID 51 (V): HA 3.875 3.875 4.138 -0.263 RESID 51 (V): C 173.120 173.120 175.772 -2.652 RESID 51 (V): CA 61.380 61.380 61.485 -0.105 RESID 51 (V): CB 31.890 31.890 33.678 -1.788 RESID 51 (V): H 7.429 7.429 7.431 -0.002 RESID 52 (E): N 126.158 126.158 125.663 0.495 RESID 52 (E): HA 4.109 4.109 4.301 -0.192 RESID 52 (E): C 178.190 178.190 176.650 1.540 RESID 52 (E): CA 56.240 56.240 57.022 -0.781 RESID 52 (E): CB 30.190 30.190 29.900 0.290 RESID 52 (E): H 7.881 7.881 8.499 -0.618 RESID 53 (I): N 125.807 125.807 125.800 0.007 RESID 53 (I): HA 3.424 3.424 3.893 -0.469 RESID 53 (I): C 177.425 177.425 177.731 -0.306 RESID 53 (I): CA 65.780 65.780 63.399 2.381 RESID 53 (I): CB 37.960 37.960 38.321 -0.361 RESID 53 (I): H 8.430 8.430 8.702 -0.272 RESID 54 (N): N 116.588 116.588 118.922 -2.334 RESID 54 (N): HA 4.456 4.456 4.772 -0.316 RESID 54 (N): C 178.807 178.807 176.961 1.846 RESID 54 (N): CA 55.770 55.770 56.481 -0.711 RESID 54 (N): CB 37.140 37.140 38.025 -0.885 RESID 54 (N): H 8.585 8.585 8.473 0.112 RESID 55 (K): N 117.013 117.013 116.622 0.391 RESID 55 (K): HA 4.102 4.102 4.182 -0.080 RESID 55 (K): C 176.819 176.819 177.280 -0.461 RESID 55 (K): CA 57.560 57.560 58.032 -0.472 RESID 55 (K): CB 32.180 32.180 31.666 0.513 RESID 55 (K): H 7.661 7.661 8.384 -0.723 RESID 56 (L): N 114.768 114.768 119.602 -4.834 RESID 56 (L): HA 3.927 3.927 4.309 -0.382 RESID 56 (L): C 176.702 176.702 176.438 0.264 RESID 56 (L): CA 55.920 55.920 55.601 0.319 RESID 56 (L): CB 42.020 42.020 42.041 -0.021 RESID 56 (L): H 7.690 7.690 7.285 0.405 RESID 57 (F): N 114.558 114.558 117.844 -3.286 RESID 57 (F): HA 4.448 4.448 4.824 -0.376 RESID 57 (F): C 176.319 176.319 177.116 -0.797 RESID 57 (F): CA 58.470 58.470 58.235 0.235 RESID 57 (F): CB 40.700 40.700 40.059 0.641 RESID 57 (F): H 7.032 7.032 7.659 -0.627 RESID 58 (N): N 118.674 118.674 120.517 -1.843 RESID 58 (N): HA 4.486 4.486 4.620 -0.134 RESID 58 (N): CA 51.540 51.540 53.039 -1.500 RESID 58 (N): CB 36.910 36.910 36.854 0.056 RESID 58 (N): H 8.659 8.659 8.828 -0.169 RESID 60 (H): HA 4.562 4.562 4.265 0.297 RESID 60 (H): C 176.309 176.309 174.988 1.321 RESID 60 (H): CA 55.920 55.920 56.004 -0.084 RESID 60 (H): CB 30.890 30.890 28.494 2.396 RESID 61 (G): N 106.925 106.925 108.130 -1.205 RESID 61 (G): CA 45.180 45.180 44.554 0.626 RESID 61 (G): H 7.284 7.284 8.385 -1.101 RESID 63 (K): HA 4.048 4.048 4.126 -0.078 RESID 63 (K): C 177.435 177.435 178.754 -1.319 RESID 63 (K): CA 58.300 58.300 58.698 -0.398 RESID 63 (K): CB 31.160 31.160 32.692 -1.532 RESID 64 (Y): N 119.737 119.737 120.212 -0.475 RESID 64 (Y): HA 3.656 3.656 4.128 -0.472 RESID 64 (Y): C 178.339 178.339 176.730 1.609 RESID 64 (Y): CA 61.610 61.610 61.974 -0.364 RESID 64 (Y): CB 38.900 38.900 38.577 0.323 RESID 64 (Y): H 7.644 7.644 7.992 -0.348 RESID 65 (R): N 118.236 118.236 115.761 2.475 RESID 65 (R): HA 4.210 4.210 4.305 -0.095 RESID 65 (R): C 179.816 179.816 177.664 2.152 RESID 65 (R): CA 59.090 59.090 57.070 2.020 RESID 65 (R): CB 30.160 30.160 30.378 -0.218 RESID 65 (R): H 7.358 7.358 7.496 -0.138 RESID 66 (E): N 123.063 123.063 121.406 1.657 RESID 66 (E): HA 3.917 3.917 4.148 -0.231 RESID 66 (E): C 178.626 178.626 178.020 0.606 RESID 66 (E): CA 59.450 59.450 58.813 0.637 RESID 66 (E): CB 29.690 29.690 29.631 0.059 RESID 66 (E): H 8.789 8.789 7.712 1.077 RESID 67 (L): N 115.817 115.817 117.163 -1.346 RESID 67 (L): HA 4.130 4.130 4.218 -0.088 RESID 67 (L): C 176.171 176.171 176.945 -0.774 RESID 67 (L): CA 54.750 54.750 55.227 -0.477 RESID 67 (L): CB 42.020 42.020 42.531 -0.511 RESID 67 (L): H 7.907 7.907 7.790 0.117 RESID 68 (D): N 118.063 118.063 117.254 0.809 RESID 68 (D): HA 4.414 4.414 4.276 0.138 RESID 68 (D): C 177.521 177.521 176.368 1.153 RESID 68 (D): CA 54.400 54.400 54.587 -0.186 RESID 68 (D): CB 39.640 39.640 39.420 0.220 RESID 68 (D): H 7.878 7.878 7.826 0.052 RESID 69 (L): N 115.724 115.724 118.527 -2.803 RESID 69 (L): HA 3.439 3.439 3.775 -0.336 RESID 69 (L): C 177.584 177.584 177.954 -0.370 RESID 69 (L): CA 57.480 57.480 57.241 0.239 RESID 69 (L): CB 38.700 38.700 41.305 -2.605 RESID 69 (L): H 7.285 7.285 7.644 -0.359 RESID 70 (K): N 119.751 119.751 118.311 1.440 RESID 70 (K): HA 3.961 3.961 3.570 0.391 RESID 70 (K): C 177.903 177.903 178.241 -0.338 RESID 70 (K): CA 59.480 59.480 58.562 0.918 RESID 70 (K): CB 31.980 31.980 31.399 0.581 RESID 70 (K): H 8.601 8.601 7.343 1.258 RESID 71 (N): N 113.386 113.386 116.316 -2.930 RESID 71 (N): HA 4.726 4.726 4.502 0.224 RESID 71 (N): C 176.808 176.808 176.551 0.257 RESID 71 (N): CA 54.370 54.370 55.721 -1.351 RESID 71 (N): CB 39.960 39.960 38.359 1.601 RESID 71 (N): H 6.965 6.965 7.664 -0.699 RESID 72 (K): N 118.475 118.475 118.273 0.202 RESID 72 (K): HA 4.149 4.149 4.161 -0.012 RESID 72 (K): C 178.849 178.849 178.494 0.355 RESID 72 (K): CA 57.920 57.920 58.274 -0.354 RESID 72 (K): CB 34.030 34.030 32.474 1.556 RESID 72 (K): H 8.113 8.113 7.544 0.569 RESID 73 (L): N 120.458 120.458 120.734 -0.276 RESID 73 (L): HA 3.599 3.599 3.851 -0.252 RESID 73 (L): C 178.126 178.126 178.516 -0.390 RESID 73 (L): CA 58.830 58.830 57.550 1.280 RESID 73 (L): CB 40.900 40.900 41.556 -0.656 RESID 73 (L): H 8.549 8.549 8.204 0.345 RESID 74 (Q): N 112.719 112.719 115.109 -2.390 RESID 74 (Q): HA 4.178 4.178 4.062 0.116 RESID 74 (Q): C 176.883 176.883 177.369 -0.486 RESID 74 (Q): CA 57.250 57.250 58.310 -1.060 RESID 74 (Q): CB 28.430 28.430 28.582 -0.152 RESID 74 (Q): H 7.918 7.918 7.981 -0.063 RESID 75 (T): N 108.336 108.336 112.998 -4.662 RESID 75 (T): HA 4.410 4.410 4.441 -0.031 RESID 75 (T): C 174.619 174.619 174.628 -0.009 RESID 75 (T): CA 61.760 61.760 61.569 0.191 RESID 75 (T): CB 69.950 69.950 69.848 0.102 RESID 75 (T): H 7.620 7.620 7.471 0.149 RESID 76 (L): N 122.754 122.754 119.812 2.942 RESID 76 (L): HA 4.488 4.488 4.630 -0.142 RESID 76 (L): C 177.234 177.234 175.903 1.331 RESID 76 (L): CA 54.190 54.190 53.620 0.570 RESID 76 (L): CB 44.040 44.040 42.505 1.535 RESID 76 (L): H 7.191 7.191 7.681 -0.490 RESID 77 (S): N 119.431 119.431 115.466 3.965 RESID 77 (S): HA 4.465 4.465 4.486 -0.021 RESID 77 (S): C 175.320 175.320 175.594 -0.274 RESID 77 (S): CA 57.360 57.360 58.585 -1.225 RESID 77 (S): CB 65.080 65.080 64.349 0.731 RESID 77 (S): H 9.367 9.367 8.279 1.088 RESID 78 (D): N 122.766 122.766 124.019 -1.253 RESID 78 (D): HA 4.195 4.195 4.368 -0.173 RESID 78 (D): C 178.211 178.211 177.752 0.459 RESID 78 (D): CA 58.470 58.470 58.013 0.457 RESID 78 (D): CB 39.460 39.460 40.916 -1.456 RESID 78 (D): H 9.055 9.055 8.917 0.138 RESID 79 (D): N 117.917 117.917 119.076 -1.159 RESID 79 (D): HA 4.275 4.275 4.409 -0.134 RESID 79 (D): C 179.179 179.179 178.008 1.171 RESID 79 (D): CA 58.000 58.000 57.161 0.839 RESID 79 (D): CB 40.310 40.310 40.845 -0.535 RESID 79 (D): H 8.245 8.245 8.751 -0.506 RESID 80 (E): N 120.229 120.229 119.376 0.853 RESID 80 (E): HA 3.917 3.917 4.285 -0.368 RESID 80 (E): C 180.369 180.369 179.017 1.352 RESID 80 (E): CA 59.300 59.300 58.962 0.338 RESID 80 (E): CB 30.920 30.920 29.628 1.292 RESID 80 (E): H 7.732 7.732 7.632 0.100 RESID 81 (K): N 120.163 120.163 120.154 0.009 RESID 81 (K): HA 3.846 3.846 4.284 -0.438 RESID 81 (K): C 177.956 177.956 179.100 -1.144 RESID 81 (K): CA 60.940 60.940 59.650 1.290 RESID 81 (K): CB 33.620 33.620 32.519 1.101 RESID 81 (K): H 8.340 8.340 7.593 0.747 RESID 82 (L): N 117.478 117.478 119.107 -1.629 RESID 82 (L): HA 3.673 3.673 3.683 -0.010 RESID 82 (L): C 178.870 178.870 178.979 -0.109 RESID 82 (L): CA 57.770 57.770 58.015 -0.245 RESID 82 (L): CB 41.750 41.750 41.552 0.198 RESID 82 (L): H 8.161 8.161 7.677 0.484 RESID 83 (E): N 119.824 119.824 119.417 0.407 RESID 83 (E): HA 3.740 3.740 3.989 -0.249 RESID 83 (E): C 179.009 179.009 179.395 -0.386 RESID 83 (E): CA 59.480 59.480 59.422 0.057 RESID 83 (E): CB 29.340 29.340 29.500 -0.161 RESID 83 (E): H 7.999 7.999 7.808 0.191 RESID 84 (L): N 119.684 119.684 120.016 -0.332 RESID 84 (L): HA 3.942 3.942 3.975 -0.033 RESID 84 (L): C 179.264 179.264 179.260 0.004 RESID 84 (L): CA 58.090 58.090 57.861 0.229 RESID 84 (L): CB 42.310 42.310 41.879 0.431 RESID 84 (L): H 7.470 7.470 7.764 -0.294 RESID 85 (L): N 119.086 119.086 118.567 0.519 RESID 85 (L): HA 3.384 3.384 3.683 -0.299 RESID 85 (L): C 176.064 176.064 178.952 -2.888 RESID 85 (L): CA 57.860 57.860 57.337 0.524 RESID 85 (L): CB 42.360 42.360 41.023 1.337 RESID 85 (L): H 7.726 7.726 7.764 -0.038 RESID 86 (S): N 105.708 105.708 112.002 -6.294 RESID 86 (S): HA 4.283 4.283 4.708 -0.425 RESID 86 (S): C 176.351 176.351 176.170 0.181 RESID 86 (S): CA 60.380 60.380 60.311 0.069 RESID 86 (S): CB 64.400 64.400 63.222 1.178 RESID 86 (S): H 7.617 7.617 7.895 -0.278 RESID 87 (S): N 115.392 115.392 115.159 0.233 RESID 87 (S): HA 4.345 4.345 4.506 -0.161 RESID 87 (S): C 174.534 174.534 174.371 0.163 RESID 87 (S): CA 59.820 59.820 60.222 -0.402 RESID 87 (S): CB 64.340 64.340 64.216 0.123 RESID 87 (S): H 7.644 7.644 7.729 -0.085 RESID 88 (D): N 120.295 120.295 119.596 0.699 RESID 88 (D): HA 4.604 4.604 4.768 -0.164 RESID 88 (D): C 175.618 175.618 175.960 -0.342 RESID 88 (D): CA 54.010 54.010 53.553 0.457 RESID 88 (D): CB 41.020 41.020 43.388 -2.368 RESID 88 (D): H 7.104 7.104 7.526 -0.422 RESID 89 (G): N 111.841 111.841 111.537 0.304 RESID 89 (G): C 176.171 176.171 175.181 0.990 RESID 89 (G): CA 47.680 47.680 46.586 1.094 RESID 89 (G): H 9.325 9.325 8.838 0.487 RESID 90 (M): N 117.877 117.877 117.022 0.855 RESID 90 (M): HA 4.075 4.075 4.405 -0.330 RESID 90 (M): C 178.456 178.456 177.327 1.129 RESID 90 (M): CA 56.400 56.400 55.957 0.443 RESID 90 (M): CB 30.540 30.540 32.199 -1.659 RESID 90 (M): H 8.593 8.593 7.954 0.639 RESID 91 (L): N 118.027 118.027 117.965 0.062 RESID 91 (L): HA 4.279 4.279 4.241 0.038 RESID 91 (L): C 176.298 176.298 176.784 -0.486 RESID 91 (L): CA 55.460 55.460 56.335 -0.875 RESID 91 (L): CB 43.130 43.130 42.434 0.696 RESID 91 (L): H 8.224 8.224 7.545 0.679 RESID 92 (V): N 120.960 120.960 116.910 4.050 RESID 92 (V): HA 4.001 4.001 4.228 -0.227 RESID 92 (V): C 175.990 175.990 176.201 -0.211 RESID 92 (V): CA 61.150 61.150 61.680 -0.530 RESID 92 (V): CB 32.270 32.270 32.706 -0.436 RESID 92 (V): H 7.093 7.093 7.140 -0.047 RESID 93 (K): N 130.687 130.687 125.068 5.619 RESID 93 (K): HA 3.706 3.706 4.175 -0.469 RESID 93 (K): C 171.855 171.855 176.626 -4.771 RESID 93 (K): CA 57.920 57.920 56.307 1.613 RESID 93 (K): CB 32.800 32.800 31.715 1.085 RESID 93 (K): H 8.442 8.442 8.137 0.305 RESID 94 (R): N 115.791 115.791 123.273 -7.482 RESID 94 (R): H 7.676 7.676 8.396 -0.720 RESID 95 (P): C 175.108 175.108 175.319 -0.211 RESID 96 (L): N 128.494 128.494 125.874 2.620 RESID 96 (L): HA 4.981 4.981 5.603 -0.622 RESID 96 (L): C 173.216 173.216 174.346 -1.130 RESID 96 (L): CA 54.870 54.870 53.471 1.399 RESID 96 (L): CB 43.660 43.660 47.012 -3.352 RESID 96 (L): H 8.246 8.246 8.462 -0.216 RESID 97 (A): N 131.035 131.035 126.509 4.526 RESID 97 (A): HA 5.870 5.870 5.447 0.423 RESID 97 (A): C 174.938 174.938 174.899 0.039 RESID 97 (A): CA 49.850 49.850 51.304 -1.454 RESID 97 (A): CB 20.070 20.070 22.850 -2.780 RESID 97 (A): H 8.839 8.839 9.031 -0.192 RESID 98 (V): N 119.830 119.830 123.853 -4.023 RESID 98 (V): HA 5.556 5.556 5.437 0.119 RESID 98 (V): C 173.896 173.896 173.471 0.425 RESID 98 (V): CA 59.270 59.270 59.900 -0.630 RESID 98 (V): CB 35.970 35.970 36.487 -0.517 RESID 98 (V): H 8.824 8.824 8.679 0.145 RESID 99 (M): N 127.537 127.537 124.902 2.635 RESID 99 (M): HA 4.430 4.430 4.941 -0.511 RESID 99 (M): CA 56.710 56.710 53.872 2.838 RESID 99 (M): CB 31.050 31.050 36.221 -5.171 RESID 99 (M): H 8.873 8.873 9.008 -0.135 RESID 100 (G): C 173.024 173.024 174.552 -1.528 RESID 100 (G): CA 47.970 47.970 47.239 0.731 RESID 101 (D): N 124.308 124.308 115.691 8.617 RESID 101 (D): HA 4.199 4.199 4.716 -0.517 RESID 101 (D): C 175.172 175.172 175.616 -0.444 RESID 101 (D): CA 53.310 53.310 53.558 -0.248 RESID 101 (D): CB 40.170 40.170 41.732 -1.562 RESID 101 (D): H 8.257 8.257 8.584 -0.327 RESID 102 (K): N 121.002 121.002 119.944 1.058 RESID 102 (K): HA 4.406 4.406 4.653 -0.247 RESID 102 (K): C 174.257 174.257 174.501 -0.244 RESID 102 (K): CA 55.370 55.370 55.352 0.018 RESID 102 (K): CB 36.230 36.230 34.410 1.820 RESID 102 (K): H 8.108 8.108 7.948 0.160 RESID 103 (I): N 118.488 118.488 120.963 -2.475 RESID 103 (I): HA 5.859 5.859 5.210 0.649 RESID 103 (I): C 173.652 173.652 174.110 -0.458 RESID 103 (I): CA 58.620 58.620 60.159 -1.539 RESID 103 (I): CB 42.250 42.250 42.066 0.184 RESID 103 (I): H 8.038 8.038 8.274 -0.236 RESID 104 (T): N 115.441 115.441 118.112 -2.671 RESID 104 (T): HA 4.524 4.524 4.681 -0.157 RESID 104 (T): C 173.503 173.503 172.488 1.015 RESID 104 (T): CA 60.660 60.660 60.851 -0.191 RESID 104 (T): CB 72.460 72.460 71.489 0.971 RESID 104 (T): H 9.360 9.360 9.242 0.118 RESID 105 (L): N 123.352 123.352 126.258 -2.906 RESID 105 (L): HA 5.023 5.023 5.018 0.005 RESID 105 (L): C 178.860 178.860 178.133 0.727 RESID 105 (L): CA 53.040 53.040 54.660 -1.620 RESID 105 (L): CB 44.290 44.290 43.943 0.347 RESID 105 (L): H 8.857 8.857 8.381 0.476 RESID 106 (G): N 108.363 108.363 113.385 -5.022 RESID 106 (G): C 172.100 172.100 173.528 -1.428 RESID 106 (G): CA 44.870 44.870 44.911 -0.041 RESID 106 (G): H 8.241 8.241 8.538 -0.297 RESID 107 (F): HA 4.688 4.688 4.600 0.088 RESID 107 (F): CA 58.000 58.000 58.347 -0.347 RESID 107 (F): CB 41.620 41.620 38.761 2.859 RESID 108 (K): N 129.677 129.677 128.659 1.018 RESID 108 (K): HA 3.902 3.902 4.206 -0.304 RESID 108 (K): CA 54.650 54.650 54.702 -0.052 RESID 108 (K): CB 34.130 34.130 33.055 1.075 RESID 108 (K): H 7.351 7.351 7.147 0.204 RESID 109 (E): HA 2.960 2.960 3.387 -0.427 RESID 109 (E): C 177.255 177.255 177.417 -0.162 RESID 109 (E): CA 60.840 60.840 59.459 1.381 RESID 109 (E): CB 29.300 29.300 29.262 0.038 RESID 110 (D): N 115.831 115.831 118.607 -2.776 RESID 110 (D): HA 4.157 4.157 4.298 -0.141 RESID 110 (D): C 178.456 178.456 178.433 0.023 RESID 110 (D): CA 56.910 56.910 57.316 -0.406 RESID 110 (D): CB 39.210 39.210 40.353 -1.143 RESID 110 (D): H 8.654 8.654 8.134 0.520 RESID 111 (Q): N 119.458 119.458 117.373 2.085 RESID 111 (Q): HA 4.081 4.081 3.944 0.137 RESID 111 (Q): C 179.189 179.189 178.356 0.833 RESID 111 (Q): CA 58.140 58.140 58.335 -0.195 RESID 111 (Q): CB 28.850 28.850 28.063 0.787 RESID 111 (Q): H 6.993 6.993 8.237 -1.244 RESID 112 (Y): N 124.973 124.973 119.552 5.421 RESID 112 (Y): HA 3.927 3.927 4.106 -0.179 RESID 112 (Y): C 178.254 178.254 177.999 0.255 RESID 112 (Y): CA 62.690 62.690 60.538 2.152 RESID 112 (Y): CB 36.660 36.660 37.679 -1.019 RESID 112 (Y): H 8.289 8.289 8.033 0.256 RESID 113 (K): N 118.329 118.329 118.886 -0.557 RESID 113 (K): HA 3.913 3.913 4.110 -0.197 RESID 113 (K): C 178.296 178.296 179.247 -0.951 RESID 113 (K): CA 60.080 60.080 59.008 1.071 RESID 113 (K): CB 32.810 32.810 31.783 1.027 RESID 113 (K): H 8.310 8.310 8.073 0.237 RESID 114 (E): N 115.605 115.605 119.077 -3.472 RESID 114 (E): HA 3.896 3.896 4.371 -0.475 RESID 114 (E): C 177.308 177.308 178.140 -0.832 RESID 114 (E): CA 58.310 58.310 58.328 -0.018 RESID 114 (E): CB 30.140 30.140 29.327 0.813 RESID 114 (E): H 7.603 7.603 7.968 -0.365 RESID 115 (T): N 112.256 112.256 114.112 -1.856 RESID 115 (T): HA 3.666 3.666 4.141 -0.475 RESID 115 (T): C 174.672 174.672 175.076 -0.404 RESID 115 (T): CA 65.710 65.710 64.852 0.858 RESID 115 (T): CB 68.700 68.700 69.023 -0.323 RESID 115 (T): H 7.591 7.591 7.742 -0.151 RESID 116 (W): N 116.495 116.495 119.824 -3.329 RESID 116 (W): HA 5.303 5.303 4.635 0.668 RESID 116 (W): C 176.553 176.553 176.732 -0.179 RESID 116 (W): CA 55.620 55.620 58.273 -2.653 RESID 116 (W): CB 31.430 31.430 30.041 1.389 RESID 116 (W): H 7.661 7.661 7.752 -0.091 RESID 117 (L): N 116.588 116.588 117.784 -1.196 RESID 117 (L): HA 4.602 4.602 4.798 -0.196 RESID 117 (L): C 175.788 175.788 176.597 -0.809 RESID 117 (L): CA 53.860 53.860 54.357 -0.497 RESID 117 (L): CB 40.880 40.880 43.139 -2.259 RESID 117 (L): H 6.922 6.922 7.405 -0.483 N HA C CA CB H RESID 3 (K): 0.121 0.158 -2.485 2.030 2.224 -0.007 RESID 4 (F): 0.754 0.144 -1.239 0.872 3.756 0.312 RESID 5 (Y): -1.738 -0.202 0.645 0.045 -0.615 0.882 RESID 6 (Q): -1.986 -0.536 -1.887 -0.467 -1.258 0.463 RESID 7 (Y): -3.037 0.253 ----- -2.087 1.473 -1.231 RESID 12 (T): ----- -0.078 -0.297 -0.451 -0.052 ----- RESID 13 (C): -2.463 0.075 -1.817 1.079 6.453 -0.187 RESID 14 (K): -0.693 -0.060 -0.035 0.430 0.390 -0.008 RESID 15 (K): 0.310 -0.451 -1.270 0.311 0.632 0.128 RESID 16 (A): 1.816 -1.321 -1.357 -0.501 1.093 -1.167 RESID 17 (A): -0.398 -0.305 -0.992 0.247 -0.908 0.098 RESID 18 (K): -3.759 -0.159 0.089 0.378 0.115 -0.285 RESID 19 (F): -0.509 0.016 -0.428 0.123 0.200 -0.464 RESID 20 (L): 0.838 0.384 1.496 0.860 -0.197 0.247 RESID 21 (D): -0.154 -0.003 1.803 0.544 -0.501 0.886 RESID 22 (E): 2.979 -0.311 0.009 0.441 -0.658 0.763 RESID 23 (Y): -2.063 -0.083 -0.734 -0.212 0.237 -0.216 RESID 24 (G): 3.666 ----- 0.119 2.055 ----- 0.257 RESID 25 (V): 3.540 -0.117 -0.131 -0.466 0.040 0.398 RESID 26 (S): 0.998 -0.096 -0.048 0.268 1.954 0.034 RESID 27 (Y): -1.362 -0.178 -1.733 0.637 -0.802 -0.032 RESID 28 (E): 1.684 0.035 ----- -0.521 -0.193 -0.013 RESID 29 (P): ----- 0.741 1.244 -0.901 1.064 ----- RESID 30 (I): 7.627 -0.142 0.383 1.670 1.994 1.018 RESID 31 (D): 4.166 -0.309 -0.969 -1.510 0.999 0.196 RESID 32 (I): 1.821 -0.076 -2.335 -0.344 2.077 0.528 RESID 33 (V): 6.243 -0.293 0.072 1.943 0.727 0.460 RESID 34 (Q): 2.088 -0.249 0.840 0.838 0.372 0.395 RESID 35 (H): 0.117 0.033 0.057 -1.425 -1.729 0.466 RESID 36 (T): 0.058 -0.368 ----- 0.013 1.140 -0.410 RESID 37 (P): ----- -0.066 -1.719 0.417 -2.006 ----- RESID 38 (T): -1.628 -0.094 -0.616 -0.134 1.186 0.218 RESID 39 (I): -1.337 -0.184 0.049 1.886 0.397 0.079 RESID 40 (N): -2.051 -0.043 1.081 -0.667 0.175 -0.260 RESID 41 (E): 1.361 -0.097 1.183 0.367 0.485 -0.032 RESID 42 (F): 0.014 0.062 0.863 1.085 0.583 0.508 RESID 43 (K): 0.493 -0.232 0.534 1.629 0.331 0.553 RESID 44 (T): 1.060 -0.155 -1.357 0.082 0.024 0.064 RESID 45 (I): 2.627 -0.053 2.685 1.187 1.181 0.254 RESID 46 (I): 2.134 -0.432 -0.096 1.093 0.265 0.735 RESID 47 (A): 1.090 -0.025 1.100 -0.068 -0.007 0.293 RESID 48 (N): -1.989 -0.229 0.077 0.258 -0.597 0.348 RESID 49 (T): -4.832 -0.022 0.595 -1.143 2.082 -0.140 RESID 50 (G): 0.091 ----- -0.354 0.459 ----- 0.370 RESID 51 (V): 2.063 -0.263 -2.652 -0.105 -1.788 -0.002 RESID 52 (E): 0.495 -0.192 1.540 -0.781 0.290 -0.618 RESID 53 (I): 0.007 -0.469 -0.306 2.381 -0.361 -0.272 RESID 54 (N): -2.334 -0.316 1.846 -0.711 -0.885 0.112 RESID 55 (K): 0.391 -0.080 -0.461 -0.472 0.513 -0.723 RESID 56 (L): -4.834 -0.382 0.264 0.319 -0.021 0.405 RESID 57 (F): -3.286 -0.376 -0.797 0.235 0.641 -0.627 RESID 58 (N): -1.843 -0.134 ----- -1.500 0.056 -0.169 RESID 60 (H): ----- 0.297 1.321 -0.084 2.396 ----- RESID 61 (G): -1.205 ----- ----- 0.626 ----- -1.101 RESID 63 (K): ----- -0.078 -1.319 -0.398 -1.532 ----- RESID 64 (Y): -0.475 -0.472 1.609 -0.364 0.323 -0.348 RESID 65 (R): 2.475 -0.095 2.152 2.020 -0.218 -0.138 RESID 66 (E): 1.657 -0.231 0.606 0.637 0.059 1.077 RESID 67 (L): -1.346 -0.088 -0.774 -0.477 -0.511 0.117 RESID 68 (D): 0.809 0.138 1.153 -0.186 0.220 0.052 RESID 69 (L): -2.803 -0.336 -0.370 0.239 -2.605 -0.359 RESID 70 (K): 1.440 0.391 -0.338 0.918 0.581 1.258 RESID 71 (N): -2.930 0.224 0.257 -1.351 1.601 -0.699 RESID 72 (K): 0.202 -0.012 0.355 -0.354 1.556 0.569 RESID 73 (L): -0.276 -0.252 -0.390 1.280 -0.656 0.345 RESID 74 (Q): -2.390 0.116 -0.486 -1.060 -0.152 -0.063 RESID 75 (T): -4.662 -0.031 -0.009 0.191 0.102 0.149 RESID 76 (L): 2.942 -0.142 1.331 0.570 1.535 -0.490 RESID 77 (S): 3.965 -0.021 -0.274 -1.225 0.731 1.088 RESID 78 (D): -1.253 -0.173 0.459 0.457 -1.456 0.138 RESID 79 (D): -1.159 -0.134 1.171 0.839 -0.535 -0.506 RESID 80 (E): 0.853 -0.368 1.352 0.338 1.292 0.100 RESID 81 (K): 0.009 -0.438 -1.144 1.290 1.101 0.747 RESID 82 (L): -1.629 -0.010 -0.109 -0.245 0.198 0.484 RESID 83 (E): 0.407 -0.249 -0.386 0.057 -0.161 0.191 RESID 84 (L): -0.332 -0.033 0.004 0.229 0.431 -0.294 RESID 85 (L): 0.519 -0.299 -2.888 0.524 1.337 -0.038 RESID 86 (S): -6.294 -0.425 0.181 0.069 1.178 -0.278 RESID 87 (S): 0.233 -0.161 0.163 -0.402 0.123 -0.085 RESID 88 (D): 0.699 -0.164 -0.342 0.457 -2.368 -0.422 RESID 89 (G): 0.304 ----- 0.990 1.094 ----- 0.487 RESID 90 (M): 0.855 -0.330 1.129 0.443 -1.659 0.639 RESID 91 (L): 0.062 0.038 -0.486 -0.875 0.696 0.679 RESID 92 (V): 4.050 -0.227 -0.211 -0.530 -0.436 -0.047 RESID 93 (K): 5.619 -0.469 -4.771 1.613 1.085 0.305 RESID 94 (R): -7.482 ----- ----- ----- ----- -0.720 RESID 95 (P): ----- ----- -0.211 ----- ----- ----- RESID 96 (L): 2.620 -0.622 -1.130 1.399 -3.352 -0.216 RESID 97 (A): 4.526 0.423 0.039 -1.454 -2.780 -0.192 RESID 98 (V): -4.023 0.119 0.425 -0.630 -0.517 0.145 RESID 99 (M): 2.635 -0.511 ----- 2.838 -5.171 -0.135 RESID 100 (G): ----- ----- -1.528 0.731 ----- ----- RESID 101 (D): 8.617 -0.517 -0.444 -0.248 -1.562 -0.327 RESID 102 (K): 1.058 -0.247 -0.244 0.018 1.820 0.160 RESID 103 (I): -2.475 0.649 -0.458 -1.539 0.184 -0.236 RESID 104 (T): -2.671 -0.157 1.015 -0.191 0.971 0.118 RESID 105 (L): -2.906 0.005 0.727 -1.620 0.347 0.476 RESID 106 (G): -5.022 ----- -1.428 -0.041 ----- -0.297 RESID 107 (F): ----- 0.088 ----- -0.347 2.859 ----- RESID 108 (K): 1.018 -0.304 ----- -0.052 1.075 0.204 RESID 109 (E): ----- -0.427 -0.162 1.381 0.038 ----- RESID 110 (D): -2.776 -0.141 0.023 -0.406 -1.143 0.520 RESID 111 (Q): 2.085 0.137 0.833 -0.195 0.787 -1.244 RESID 112 (Y): 5.421 -0.179 0.255 2.152 -1.019 0.256 RESID 113 (K): -0.557 -0.197 -0.951 1.071 1.027 0.237 RESID 114 (E): -3.472 -0.475 -0.832 -0.018 0.813 -0.365 RESID 115 (T): -1.856 -0.475 -0.404 0.858 -0.323 -0.151 RESID 116 (W): -3.329 0.668 -0.179 -2.653 1.389 -0.091 RESID 117 (L): -1.196 -0.196 -0.809 -0.497 -2.259 -0.483 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 101 Average Difference: -0.010 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 114 Average Difference: 0.108 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 101 Average Difference: 0.130 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 108 Average Difference: -0.181 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 102 Average Difference: -0.227 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 101 Average Difference: -0.052 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 121.688 2.660 RESID 2 (I): HA 3.576 3.576 4.032 -0.456 RESID 2 (I): C 175.884 175.884 175.984 -0.100 RESID 2 (I): CA 62.790 62.790 61.934 0.856 RESID 2 (I): CB 40.400 40.400 37.044 3.356 RESID 2 (I): H 7.539 7.539 8.144 -0.605 RESID 3 (K): N 128.600 128.600 127.987 0.613 RESID 3 (K): HA 4.335 4.335 4.102 0.233 RESID 3 (K): C 173.322 173.322 175.798 -2.476 RESID 3 (K): CA 56.630 56.630 54.990 1.640 RESID 3 (K): CB 32.800 32.800 30.531 2.269 RESID 3 (K): H 8.524 8.524 8.636 -0.112 RESID 4 (F): N 128.560 128.560 127.669 0.891 RESID 4 (F): HA 4.835 4.835 4.839 -0.004 RESID 4 (F): C 172.546 172.546 174.128 -1.582 RESID 4 (F): CA 56.570 56.570 56.004 0.566 RESID 4 (F): CB 42.600 42.600 38.919 3.681 RESID 4 (F): H 8.412 8.412 8.085 0.327 RESID 5 (Y): N 125.785 125.785 126.899 -1.114 RESID 5 (Y): HA 5.126 5.126 5.144 -0.018 RESID 5 (Y): C 175.852 175.852 175.340 0.512 RESID 5 (Y): CA 57.980 57.980 58.312 -0.332 RESID 5 (Y): CB 38.550 38.550 39.250 -0.700 RESID 5 (Y): H 9.313 9.313 8.386 0.926 RESID 6 (Q): N 117.436 117.436 118.699 -1.263 RESID 6 (Q): HA 4.622 4.622 4.811 -0.189 RESID 6 (Q): C 171.951 171.951 173.488 -1.537 RESID 6 (Q): CA 53.430 53.430 54.182 -0.752 RESID 6 (Q): CB 30.490 30.490 33.075 -2.584 RESID 6 (Q): H 9.110 9.110 8.906 0.204 RESID 7 (Y): N 116.309 116.309 120.597 -4.288 RESID 7 (Y): HA 4.953 4.953 4.739 0.214 RESID 7 (Y): CA 56.130 56.130 58.742 -2.612 RESID 7 (Y): CB 42.860 42.860 39.512 3.348 RESID 7 (Y): H 7.075 7.075 8.533 -1.458 RESID 12 (T): HA 3.868 3.868 3.639 0.229 RESID 12 (T): C 176.203 176.203 176.218 -0.015 RESID 12 (T): CA 65.930 65.930 66.361 -0.430 RESID 12 (T): CB 68.630 68.630 68.512 0.118 RESID 13 (C): N 116.721 116.721 120.039 -3.318 RESID 13 (C): HA 4.231 4.231 4.301 -0.070 RESID 13 (C): C 174.938 174.938 176.647 -1.709 RESID 13 (C): CA 63.790 63.790 62.965 0.825 RESID 13 (C): CB 33.590 33.590 27.331 6.259 RESID 13 (C): H 8.441 8.441 8.445 -0.004 RESID 14 (K): N 119.429 119.429 119.753 -0.324 RESID 14 (K): HA 4.037 4.037 4.027 0.010 RESID 14 (K): C 179.370 179.370 179.194 0.176 RESID 14 (K): CA 59.150 59.150 59.201 -0.051 RESID 14 (K): CB 32.270 32.270 32.034 0.236 RESID 14 (K): H 7.805 7.805 7.872 -0.067 RESID 15 (K): N 119.379 119.379 119.246 0.133 RESID 15 (K): HA 3.677 3.677 4.132 -0.455 RESID 15 (K): C 177.999 177.999 179.119 -1.120 RESID 15 (K): CA 59.270 59.270 59.106 0.164 RESID 15 (K): CB 32.630 32.630 32.491 0.139 RESID 15 (K): H 7.612 7.612 7.846 -0.234 RESID 16 (A): N 122.940 122.940 121.634 1.306 RESID 16 (A): HA 2.906 2.906 3.892 -0.986 RESID 16 (A): C 177.999 177.999 179.129 -1.130 RESID 16 (A): CA 54.370 54.370 54.788 -0.418 RESID 16 (A): CB 19.270 19.270 18.022 1.248 RESID 16 (A): H 7.346 7.346 8.207 -0.861 RESID 17 (A): N 120.093 120.093 120.625 -0.532 RESID 17 (A): HA 2.965 2.965 2.807 0.158 RESID 17 (A): C 178.466 178.466 179.137 -0.671 RESID 17 (A): CA 54.870 54.870 54.495 0.375 RESID 17 (A): CB 17.270 17.270 17.974 -0.704 RESID 17 (A): H 7.959 7.959 7.830 0.129 RESID 18 (K): N 115.894 115.894 119.505 -3.611 RESID 18 (K): HA 3.965 3.965 4.068 -0.103 RESID 18 (K): C 178.647 178.647 178.534 0.113 RESID 18 (K): CA 58.910 58.910 58.644 0.266 RESID 18 (K): CB 32.180 32.180 32.114 0.066 RESID 18 (K): H 7.565 7.565 7.750 -0.185 RESID 19 (F): N 120.854 120.854 120.069 0.785 RESID 19 (F): HA 4.239 4.239 4.317 -0.078 RESID 19 (F): C 176.925 176.925 177.347 -0.422 RESID 19 (F): CA 61.730 61.730 60.603 1.127 RESID 19 (F): CB 39.140 39.140 39.027 0.113 RESID 19 (F): H 7.496 7.496 7.788 -0.292 RESID 20 (L): N 118.913 118.913 119.926 -1.013 RESID 20 (L): HA 3.898 3.898 3.622 0.276 RESID 20 (L): C 179.657 179.657 178.708 0.949 RESID 20 (L): CA 58.330 58.330 58.191 0.139 RESID 20 (L): CB 40.460 40.460 41.099 -0.639 RESID 20 (L): H 8.012 8.012 7.881 0.131 RESID 21 (D): N 118.448 118.448 118.150 0.298 RESID 21 (D): HA 4.456 4.456 4.421 0.035 RESID 21 (D): C 180.358 180.358 178.584 1.774 RESID 21 (D): CA 57.680 57.680 57.161 0.519 RESID 21 (D): CB 40.520 40.520 41.056 -0.536 RESID 21 (D): H 8.814 8.814 8.212 0.602 RESID 22 (E): N 122.661 122.661 119.577 3.084 RESID 22 (E): HA 3.742 3.742 4.102 -0.360 RESID 22 (E): C 178.371 178.371 178.287 0.084 RESID 22 (E): CA 59.240 59.240 58.723 0.517 RESID 22 (E): CB 28.780 28.780 29.547 -0.767 RESID 22 (E): H 8.544 8.544 7.748 0.796 RESID 23 (Y): N 114.768 114.768 116.836 -2.068 RESID 23 (Y): HA 4.250 4.250 4.419 -0.169 RESID 23 (Y): C 175.724 175.724 175.364 0.360 RESID 23 (Y): CA 59.070 59.070 58.510 0.560 RESID 23 (Y): CB 39.020 39.020 38.331 0.688 RESID 23 (Y): H 7.522 7.522 7.783 -0.261 RESID 24 (G): N 110.449 110.449 107.830 2.619 RESID 24 (G): C 174.534 174.534 174.541 -0.007 RESID 24 (G): CA 47.120 47.120 45.513 1.607 RESID 24 (G): H 7.792 7.792 7.268 0.524 RESID 25 (V): N 122.714 122.714 119.314 3.400 RESID 25 (V): HA 3.959 3.959 4.178 -0.219 RESID 25 (V): C 176.266 176.266 175.729 0.537 RESID 25 (V): CA 62.000 62.000 61.320 0.680 RESID 25 (V): CB 32.480 32.480 33.329 -0.849 RESID 25 (V): H 8.393 8.393 7.939 0.454 RESID 26 (S): N 123.498 123.498 123.413 0.085 RESID 26 (S): HA 4.351 4.351 4.372 -0.021 RESID 26 (S): C 173.513 173.513 173.392 0.121 RESID 26 (S): CA 59.040 59.040 59.253 -0.213 RESID 26 (S): CB 63.530 63.530 62.584 0.946 RESID 26 (S): H 8.559 8.559 8.648 -0.089 RESID 27 (Y): N 119.756 119.756 122.595 -2.839 RESID 27 (Y): HA 4.983 4.983 5.189 -0.206 RESID 27 (Y): C 172.355 172.355 174.578 -2.223 RESID 27 (Y): CA 55.750 55.750 54.626 1.124 RESID 27 (Y): CB 40.730 40.730 41.216 -0.486 RESID 27 (Y): H 7.838 7.838 7.815 0.023 RESID 28 (E): N 123.126 123.126 120.855 2.271 RESID 28 (E): HA 4.728 4.728 4.735 -0.007 RESID 28 (E): CA 51.420 51.420 52.047 -0.627 RESID 28 (E): CB 31.790 31.790 31.852 -0.062 RESID 28 (E): H 9.006 9.006 8.978 0.028 RESID 29 (P): HA 5.619 5.619 4.875 0.744 RESID 29 (P): C 177.276 177.276 176.056 1.220 RESID 29 (P): CA 61.820 61.820 63.054 -1.234 RESID 29 (P): CB 31.890 31.890 31.003 0.887 RESID 30 (I): N 127.043 127.043 119.714 7.329 RESID 30 (I): HA 4.104 4.104 4.344 -0.240 RESID 30 (I): C 174.948 174.948 174.106 0.842 RESID 30 (I): CA 60.360 60.360 58.486 1.874 RESID 30 (I): CB 42.210 42.210 41.099 1.111 RESID 30 (I): H 9.148 9.148 8.193 0.955 RESID 31 (D): N 128.946 128.946 124.085 4.861 RESID 31 (D): HA 4.892 4.892 5.238 -0.346 RESID 31 (D): C 176.373 176.373 177.471 -1.098 RESID 31 (D): CA 54.600 54.600 56.162 -1.562 RESID 31 (D): CB 42.920 42.920 41.720 1.200 RESID 31 (D): H 9.092 9.092 8.690 0.402 RESID 32 (I): N 127.576 127.576 127.080 0.496 RESID 32 (I): HA 4.092 4.092 4.157 -0.065 RESID 32 (I): C 174.013 174.013 176.096 -2.083 RESID 32 (I): CA 62.520 62.520 63.294 -0.774 RESID 32 (I): CB 40.750 40.750 38.627 2.123 RESID 32 (I): H 9.362 9.362 8.769 0.593 RESID 33 (V): N 123.498 123.498 117.922 5.576 RESID 33 (V): HA 3.643 3.643 3.885 -0.242 RESID 33 (V): C 176.819 176.819 177.690 -0.871 RESID 33 (V): CA 65.050 65.050 63.592 1.458 RESID 33 (V): CB 31.970 31.970 31.275 0.695 RESID 33 (V): H 8.445 8.445 7.902 0.543 RESID 34 (Q): N 119.897 119.897 119.047 0.850 RESID 34 (Q): HA 3.953 3.953 4.095 -0.142 RESID 34 (Q): C 176.734 176.734 176.298 0.436 RESID 34 (Q): CA 57.540 57.540 57.966 -0.426 RESID 34 (Q): CB 29.860 29.860 29.218 0.642 RESID 34 (Q): H 8.650 8.650 8.311 0.339 RESID 35 (H): N 118.090 118.090 117.559 0.531 RESID 35 (H): HA 4.964 4.964 4.901 0.063 RESID 35 (H): C 173.758 173.758 173.902 -0.144 RESID 35 (H): CA 53.660 53.660 54.272 -0.612 RESID 35 (H): CB 29.190 29.190 29.745 -0.555 RESID 35 (H): H 8.178 8.178 7.802 0.376 RESID 36 (T): N 118.794 118.794 118.811 -0.017 RESID 36 (T): HA 4.142 4.142 4.534 -0.392 RESID 36 (T): CA 62.080 62.080 62.133 -0.053 RESID 36 (T): CB 70.180 70.180 69.069 1.111 RESID 36 (T): H 7.468 7.468 7.675 -0.207 RESID 37 (P): HA 4.275 4.275 4.498 -0.223 RESID 37 (P): C 174.970 174.970 176.468 -1.498 RESID 37 (P): CA 62.970 62.970 61.978 0.992 RESID 37 (P): CB 29.430 29.430 31.964 -2.534 RESID 38 (T): N 111.512 111.512 111.427 0.085 RESID 38 (T): HA 4.298 4.298 4.412 -0.114 RESID 38 (T): C 175.756 175.756 176.477 -0.721 RESID 38 (T): CA 60.700 60.700 61.973 -1.273 RESID 38 (T): CB 71.560 71.560 70.067 1.493 RESID 38 (T): H 8.220 8.220 8.021 0.199 RESID 39 (I): N 119.950 119.950 121.617 -1.667 RESID 39 (I): HA 3.677 3.677 3.884 -0.207 RESID 39 (I): C 177.871 177.871 177.756 0.115 RESID 39 (I): CA 67.100 67.100 65.307 1.793 RESID 39 (I): CB 38.140 38.140 37.589 0.551 RESID 39 (I): H 8.763 8.763 8.683 0.080 RESID 40 (N): N 116.189 116.189 117.808 -1.619 RESID 40 (N): HA 4.349 4.349 4.440 -0.091 RESID 40 (N): C 178.445 178.445 177.557 0.888 RESID 40 (N): CA 56.330 56.330 56.391 -0.061 RESID 40 (N): CB 37.940 37.940 37.435 0.505 RESID 40 (N): H 8.180 8.180 8.539 -0.359 RESID 41 (E): N 121.970 121.970 120.637 1.333 RESID 41 (E): HA 3.915 3.915 4.059 -0.143 RESID 41 (E): C 180.093 180.093 178.823 1.270 RESID 41 (E): CA 59.590 59.590 58.983 0.606 RESID 41 (E): CB 29.750 29.750 29.183 0.567 RESID 41 (E): H 7.782 7.782 7.528 0.254 RESID 42 (F): N 118.929 118.929 119.018 -0.089 RESID 42 (F): HA 4.170 4.170 4.106 0.064 RESID 42 (F): C 178.488 178.488 177.630 0.858 RESID 42 (F): CA 63.020 63.020 61.980 1.040 RESID 42 (F): CB 39.230 39.230 38.623 0.607 RESID 42 (F): H 8.776 8.776 8.098 0.678 RESID 43 (K): N 118.820 118.820 118.269 0.551 RESID 43 (K): HA 3.795 3.795 4.013 -0.218 RESID 43 (K): C 179.816 179.816 179.111 0.705 RESID 43 (K): CA 61.150 61.150 59.558 1.592 RESID 43 (K): CB 32.240 32.240 31.942 0.298 RESID 43 (K): H 8.775 8.775 8.242 0.533 RESID 44 (T): N 118.754 118.754 117.702 1.052 RESID 44 (T): HA 3.894 3.894 4.021 -0.127 RESID 44 (T): C 175.214 175.214 176.531 -1.317 RESID 44 (T): CA 66.900 66.900 67.186 -0.286 RESID 44 (T): CB 68.920 68.920 68.655 0.265 RESID 44 (T): H 7.959 7.959 7.865 0.094 RESID 45 (I): N 122.671 122.671 119.396 3.275 RESID 45 (I): HA 3.807 3.807 3.906 -0.099 RESID 45 (I): C 180.273 180.273 177.674 2.599 RESID 45 (I): CA 66.050 66.050 64.666 1.384 RESID 45 (I): CB 38.750 38.750 37.408 1.342 RESID 45 (I): H 8.100 8.100 7.863 0.237 RESID 46 (I): N 123.392 123.392 121.601 1.791 RESID 46 (I): HA 3.525 3.525 4.060 -0.535 RESID 46 (I): C 178.509 178.509 178.378 0.131 RESID 46 (I): CA 65.810 65.810 64.458 1.352 RESID 46 (I): CB 38.110 38.110 38.045 0.065 RESID 46 (I): H 8.778 8.778 7.995 0.783 RESID 47 (A): N 123.336 123.336 121.940 1.396 RESID 47 (A): HA 4.048 4.048 4.143 -0.095 RESID 47 (A): C 180.114 180.114 178.686 1.428 RESID 47 (A): CA 54.900 54.900 54.664 0.236 RESID 47 (A): CB 18.330 18.330 18.248 0.082 RESID 47 (A): H 8.232 8.232 7.966 0.266 RESID 48 (N): N 114.090 114.090 116.546 -2.456 RESID 48 (N): HA 4.490 4.490 4.661 -0.171 RESID 48 (N): C 177.776 177.776 177.622 0.154 RESID 48 (N): CA 55.070 55.070 54.868 0.202 RESID 48 (N): CB 38.670 38.670 39.398 -0.729 RESID 48 (N): H 8.464 8.464 8.210 0.254 RESID 49 (T): N 106.742 106.742 110.505 -3.763 RESID 49 (T): HA 4.471 4.471 4.467 0.004 RESID 49 (T): C 176.968 176.968 176.141 0.827 RESID 49 (T): CA 62.550 62.550 63.266 -0.716 RESID 49 (T): CB 72.150 72.150 70.278 1.872 RESID 49 (T): H 8.035 8.035 7.962 0.073 RESID 50 (G): N 112.246 112.246 111.719 0.527 RESID 50 (G): C 174.055 174.055 174.704 -0.649 RESID 50 (G): CA 45.940 45.940 45.219 0.721 RESID 50 (G): H 8.323 8.323 7.885 0.438 RESID 51 (V): N 121.212 121.212 119.719 1.493 RESID 51 (V): HA 3.875 3.875 4.213 -0.338 RESID 51 (V): C 173.120 173.120 175.826 -2.706 RESID 51 (V): CA 61.380 61.380 61.133 0.247 RESID 51 (V): CB 31.890 31.890 33.743 -1.853 RESID 51 (V): H 7.429 7.429 7.592 -0.163 RESID 52 (E): N 126.158 126.158 125.656 0.502 RESID 52 (E): HA 4.109 4.109 4.286 -0.177 RESID 52 (E): C 178.190 178.190 176.728 1.462 RESID 52 (E): CA 56.240 56.240 56.327 -0.087 RESID 52 (E): CB 30.190 30.190 30.231 -0.041 RESID 52 (E): H 7.881 7.881 8.489 -0.608 RESID 53 (I): N 125.807 125.807 127.919 -2.112 RESID 53 (I): HA 3.424 3.424 3.816 -0.392 RESID 53 (I): C 177.425 177.425 177.141 0.284 RESID 53 (I): CA 65.780 65.780 63.331 2.449 RESID 53 (I): CB 37.960 37.960 38.006 -0.046 RESID 53 (I): H 8.430 8.430 8.912 -0.482 RESID 54 (N): N 116.588 116.588 117.995 -1.407 RESID 54 (N): HA 4.456 4.456 4.686 -0.230 RESID 54 (N): C 178.807 178.807 177.363 1.444 RESID 54 (N): CA 55.770 55.770 56.736 -0.966 RESID 54 (N): CB 37.140 37.140 38.286 -1.146 RESID 54 (N): H 8.585 8.585 8.582 0.003 RESID 55 (K): N 117.013 117.013 116.962 0.051 RESID 55 (K): HA 4.102 4.102 4.139 -0.037 RESID 55 (K): C 176.819 176.819 177.319 -0.500 RESID 55 (K): CA 57.560 57.560 58.051 -0.491 RESID 55 (K): CB 32.180 32.180 31.591 0.589 RESID 55 (K): H 7.661 7.661 7.832 -0.171 RESID 56 (L): N 114.768 114.768 118.806 -4.038 RESID 56 (L): HA 3.927 3.927 4.215 -0.288 RESID 56 (L): C 176.702 176.702 176.987 -0.285 RESID 56 (L): CA 55.920 55.920 55.711 0.209 RESID 56 (L): CB 42.020 42.020 41.872 0.148 RESID 56 (L): H 7.690 7.690 7.184 0.506 RESID 57 (F): N 114.558 114.558 117.442 -2.884 RESID 57 (F): HA 4.448 4.448 4.525 -0.077 RESID 57 (F): C 176.319 176.319 178.006 -1.687 RESID 57 (F): CA 58.470 58.470 59.423 -0.953 RESID 57 (F): CB 40.700 40.700 39.158 1.542 RESID 57 (F): H 7.032 7.032 7.630 -0.598 RESID 58 (N): N 118.674 118.674 120.893 -2.219 RESID 58 (N): HA 4.486 4.486 4.581 -0.095 RESID 58 (N): CA 51.540 51.540 53.074 -1.534 RESID 58 (N): CB 36.910 36.910 37.616 -0.706 RESID 58 (N): H 8.659 8.659 8.594 0.065 RESID 60 (H): HA 4.562 4.562 4.599 -0.037 RESID 60 (H): C 176.309 176.309 175.544 0.765 RESID 60 (H): CA 55.920 55.920 55.842 0.078 RESID 60 (H): CB 30.890 30.890 27.863 3.027 RESID 61 (G): N 106.925 106.925 108.131 -1.206 RESID 61 (G): CA 45.180 45.180 44.502 0.678 RESID 61 (G): H 7.284 7.284 7.836 -0.552 RESID 63 (K): HA 4.048 4.048 4.034 0.014 RESID 63 (K): C 177.435 177.435 178.136 -0.701 RESID 63 (K): CA 58.300 58.300 59.186 -0.886 RESID 63 (K): CB 31.160 31.160 32.562 -1.402 RESID 64 (Y): N 119.737 119.737 119.599 0.138 RESID 64 (Y): HA 3.656 3.656 4.061 -0.405 RESID 64 (Y): C 178.339 178.339 176.788 1.551 RESID 64 (Y): CA 61.610 61.610 61.116 0.494 RESID 64 (Y): CB 38.900 38.900 38.288 0.612 RESID 64 (Y): H 7.644 7.644 8.332 -0.688 RESID 65 (R): N 118.236 118.236 116.772 1.464 RESID 65 (R): HA 4.210 4.210 4.128 0.082 RESID 65 (R): C 179.816 179.816 177.770 2.046 RESID 65 (R): CA 59.090 59.090 57.223 1.867 RESID 65 (R): CB 30.160 30.160 29.564 0.596 RESID 65 (R): H 7.358 7.358 7.522 -0.164 RESID 66 (E): N 123.063 123.063 120.564 2.499 RESID 66 (E): HA 3.917 3.917 4.144 -0.227 RESID 66 (E): C 178.626 178.626 178.061 0.565 RESID 66 (E): CA 59.450 59.450 58.735 0.715 RESID 66 (E): CB 29.690 29.690 29.682 0.008 RESID 66 (E): H 8.789 8.789 7.676 1.113 RESID 67 (L): N 115.817 115.817 116.836 -1.019 RESID 67 (L): HA 4.130 4.130 4.247 -0.117 RESID 67 (L): C 176.171 176.171 176.978 -0.807 RESID 67 (L): CA 54.750 54.750 55.336 -0.585 RESID 67 (L): CB 42.020 42.020 42.597 -0.577 RESID 67 (L): H 7.907 7.907 8.024 -0.117 RESID 68 (D): N 118.063 118.063 117.337 0.726 RESID 68 (D): HA 4.414 4.414 4.205 0.209 RESID 68 (D): C 177.521 177.521 176.292 1.229 RESID 68 (D): CA 54.400 54.400 54.610 -0.210 RESID 68 (D): CB 39.640 39.640 39.396 0.244 RESID 68 (D): H 7.878 7.878 7.777 0.101 RESID 69 (L): N 115.724 115.724 118.861 -3.137 RESID 69 (L): HA 3.439 3.439 3.791 -0.352 RESID 69 (L): C 177.584 177.584 177.977 -0.393 RESID 69 (L): CA 57.480 57.480 57.688 -0.208 RESID 69 (L): CB 38.700 38.700 41.421 -2.721 RESID 69 (L): H 7.285 7.285 7.547 -0.262 RESID 70 (K): N 119.751 119.751 118.041 1.710 RESID 70 (K): HA 3.961 3.961 3.595 0.366 RESID 70 (K): C 177.903 177.903 178.305 -0.402 RESID 70 (K): CA 59.480 59.480 58.814 0.666 RESID 70 (K): CB 31.980 31.980 31.420 0.560 RESID 70 (K): H 8.601 8.601 7.504 1.097 RESID 71 (N): N 113.386 113.386 115.023 -1.637 RESID 71 (N): HA 4.726 4.726 4.405 0.321 RESID 71 (N): C 176.808 176.808 176.639 0.169 RESID 71 (N): CA 54.370 54.370 55.626 -1.256 RESID 71 (N): CB 39.960 39.960 38.142 1.818 RESID 71 (N): H 6.965 6.965 8.486 -1.521 RESID 72 (K): N 118.475 118.475 118.590 -0.115 RESID 72 (K): HA 4.149 4.149 4.206 -0.057 RESID 72 (K): C 178.849 178.849 178.406 0.443 RESID 72 (K): CA 57.920 57.920 58.261 -0.341 RESID 72 (K): CB 34.030 34.030 32.517 1.513 RESID 72 (K): H 8.113 8.113 7.520 0.593 RESID 73 (L): N 120.458 120.458 120.853 -0.395 RESID 73 (L): HA 3.599 3.599 3.930 -0.331 RESID 73 (L): C 178.126 178.126 178.574 -0.448 RESID 73 (L): CA 58.830 58.830 57.606 1.224 RESID 73 (L): CB 40.900 40.900 41.614 -0.714 RESID 73 (L): H 8.549 8.549 8.226 0.323 RESID 74 (Q): N 112.719 112.719 114.924 -2.205 RESID 74 (Q): HA 4.178 4.178 4.059 0.119 RESID 74 (Q): C 176.883 176.883 177.218 -0.335 RESID 74 (Q): CA 57.250 57.250 58.165 -0.915 RESID 74 (Q): CB 28.430 28.430 28.404 0.026 RESID 74 (Q): H 7.918 7.918 7.771 0.147 RESID 75 (T): N 108.336 108.336 113.935 -5.599 RESID 75 (T): HA 4.410 4.410 4.508 -0.098 RESID 75 (T): C 174.619 174.619 175.002 -0.383 RESID 75 (T): CA 61.760 61.760 62.662 -0.902 RESID 75 (T): CB 69.950 69.950 70.289 -0.339 RESID 75 (T): H 7.620 7.620 7.472 0.148 RESID 76 (L): N 122.754 122.754 118.801 3.953 RESID 76 (L): HA 4.488 4.488 4.722 -0.234 RESID 76 (L): C 177.234 177.234 175.960 1.274 RESID 76 (L): CA 54.190 54.190 52.924 1.266 RESID 76 (L): CB 44.040 44.040 42.938 1.103 RESID 76 (L): H 7.191 7.191 7.636 -0.445 RESID 77 (S): N 119.431 119.431 114.179 5.252 RESID 77 (S): HA 4.465 4.465 4.521 -0.056 RESID 77 (S): C 175.320 175.320 175.256 0.064 RESID 77 (S): CA 57.360 57.360 57.836 -0.476 RESID 77 (S): CB 65.080 65.080 64.089 0.991 RESID 77 (S): H 9.367 9.367 8.354 1.013 RESID 78 (D): N 122.766 122.766 122.451 0.315 RESID 78 (D): HA 4.195 4.195 4.412 -0.217 RESID 78 (D): C 178.211 178.211 178.320 -0.109 RESID 78 (D): CA 58.470 58.470 57.849 0.621 RESID 78 (D): CB 39.460 39.460 40.638 -1.178 RESID 78 (D): H 9.055 9.055 8.893 0.162 RESID 79 (D): N 117.917 117.917 118.856 -0.939 RESID 79 (D): HA 4.275 4.275 4.374 -0.099 RESID 79 (D): C 179.179 179.179 178.050 1.129 RESID 79 (D): CA 58.000 58.000 57.498 0.502 RESID 79 (D): CB 40.310 40.310 40.855 -0.544 RESID 79 (D): H 8.245 8.245 8.818 -0.573 RESID 80 (E): N 120.229 120.229 118.847 1.382 RESID 80 (E): HA 3.917 3.917 4.345 -0.428 RESID 80 (E): C 180.369 180.369 178.950 1.419 RESID 80 (E): CA 59.300 59.300 58.605 0.695 RESID 80 (E): CB 30.920 30.920 29.777 1.143 RESID 80 (E): H 7.732 7.732 7.643 0.089 RESID 81 (K): N 120.163 120.163 120.501 -0.338 RESID 81 (K): HA 3.846 3.846 4.283 -0.437 RESID 81 (K): C 177.956 177.956 179.151 -1.195 RESID 81 (K): CA 60.940 60.940 59.621 1.319 RESID 81 (K): CB 33.620 33.620 32.524 1.096 RESID 81 (K): H 8.340 8.340 7.586 0.754 RESID 82 (L): N 117.478 117.478 119.398 -1.920 RESID 82 (L): HA 3.673 3.673 3.623 0.050 RESID 82 (L): C 178.870 178.870 178.657 0.213 RESID 82 (L): CA 57.770 57.770 58.030 -0.260 RESID 82 (L): CB 41.750 41.750 41.551 0.199 RESID 82 (L): H 8.161 8.161 7.928 0.233 RESID 83 (E): N 119.824 119.824 119.219 0.605 RESID 83 (E): HA 3.740 3.740 3.927 -0.187 RESID 83 (E): C 179.009 179.009 179.285 -0.276 RESID 83 (E): CA 59.480 59.480 59.524 -0.044 RESID 83 (E): CB 29.340 29.340 29.455 -0.115 RESID 83 (E): H 7.999 7.999 7.790 0.209 RESID 84 (L): N 119.684 119.684 119.901 -0.217 RESID 84 (L): HA 3.942 3.942 3.981 -0.039 RESID 84 (L): C 179.264 179.264 179.106 0.158 RESID 84 (L): CA 58.090 58.090 57.779 0.311 RESID 84 (L): CB 42.310 42.310 41.843 0.467 RESID 84 (L): H 7.470 7.470 7.715 -0.245 RESID 85 (L): N 119.086 119.086 118.464 0.622 RESID 85 (L): HA 3.384 3.384 3.690 -0.306 RESID 85 (L): C 176.064 176.064 179.031 -2.967 RESID 85 (L): CA 57.860 57.860 57.187 0.673 RESID 85 (L): CB 42.360 42.360 41.005 1.355 RESID 85 (L): H 7.726 7.726 7.634 0.092 RESID 86 (S): N 105.708 105.708 113.143 -7.435 RESID 86 (S): HA 4.283 4.283 4.609 -0.326 RESID 86 (S): C 176.351 176.351 175.889 0.462 RESID 86 (S): CA 60.380 60.380 60.450 -0.070 RESID 86 (S): CB 64.400 64.400 63.478 0.922 RESID 86 (S): H 7.617 7.617 8.042 -0.425 RESID 87 (S): N 115.392 115.392 115.220 0.172 RESID 87 (S): HA 4.345 4.345 4.381 -0.036 RESID 87 (S): C 174.534 174.534 174.340 0.194 RESID 87 (S): CA 59.820 59.820 60.935 -1.115 RESID 87 (S): CB 64.340 64.340 63.975 0.364 RESID 87 (S): H 7.644 7.644 7.907 -0.263 RESID 88 (D): N 120.295 120.295 119.839 0.456 RESID 88 (D): HA 4.604 4.604 4.775 -0.171 RESID 88 (D): C 175.618 175.618 175.969 -0.351 RESID 88 (D): CA 54.010 54.010 53.360 0.650 RESID 88 (D): CB 41.020 41.020 42.889 -1.869 RESID 88 (D): H 7.104 7.104 7.597 -0.493 RESID 89 (G): N 111.841 111.841 111.838 0.003 RESID 89 (G): C 176.171 176.171 175.115 1.056 RESID 89 (G): CA 47.680 47.680 46.554 1.126 RESID 89 (G): H 9.325 9.325 8.837 0.488 RESID 90 (M): N 117.877 117.877 117.692 0.185 RESID 90 (M): HA 4.075 4.075 4.372 -0.297 RESID 90 (M): C 178.456 178.456 177.755 0.701 RESID 90 (M): CA 56.400 56.400 56.029 0.371 RESID 90 (M): CB 30.540 30.540 32.110 -1.570 RESID 90 (M): H 8.593 8.593 7.672 0.921 RESID 91 (L): N 118.027 118.027 118.564 -0.537 RESID 91 (L): HA 4.279 4.279 4.165 0.114 RESID 91 (L): C 176.298 176.298 176.423 -0.125 RESID 91 (L): CA 55.460 55.460 56.096 -0.636 RESID 91 (L): CB 43.130 43.130 42.151 0.979 RESID 91 (L): H 8.224 8.224 7.581 0.643 RESID 92 (V): N 120.960 120.960 116.482 4.478 RESID 92 (V): HA 4.001 4.001 4.218 -0.217 RESID 92 (V): C 175.990 175.990 176.521 -0.531 RESID 92 (V): CA 61.150 61.150 60.152 0.998 RESID 92 (V): CB 32.270 32.270 32.424 -0.154 RESID 92 (V): H 7.093 7.093 7.060 0.033 RESID 93 (K): N 130.687 130.687 124.629 6.058 RESID 93 (K): HA 3.706 3.706 4.101 -0.395 RESID 93 (K): C 171.855 171.855 176.564 -4.709 RESID 93 (K): CA 57.920 57.920 56.306 1.614 RESID 93 (K): CB 32.800 32.800 31.718 1.081 RESID 93 (K): H 8.442 8.442 8.120 0.322 RESID 94 (R): N 115.791 115.791 124.084 -8.293 RESID 94 (R): H 7.676 7.676 8.487 -0.811 RESID 95 (P): C 175.108 175.108 175.232 -0.124 RESID 96 (L): N 128.494 128.494 125.737 2.757 RESID 96 (L): HA 4.981 4.981 5.303 -0.322 RESID 96 (L): C 173.216 173.216 174.249 -1.033 RESID 96 (L): CA 54.870 54.870 53.418 1.452 RESID 96 (L): CB 43.660 43.660 46.859 -3.199 RESID 96 (L): H 8.246 8.246 8.270 -0.024 RESID 97 (A): N 131.035 131.035 125.452 5.583 RESID 97 (A): HA 5.870 5.870 5.373 0.497 RESID 97 (A): C 174.938 174.938 174.955 -0.017 RESID 97 (A): CA 49.850 49.850 51.459 -1.609 RESID 97 (A): CB 20.070 20.070 22.054 -1.984 RESID 97 (A): H 8.839 8.839 8.862 -0.023 RESID 98 (V): N 119.830 119.830 124.899 -5.069 RESID 98 (V): HA 5.556 5.556 5.245 0.311 RESID 98 (V): C 173.896 173.896 173.547 0.349 RESID 98 (V): CA 59.270 59.270 59.872 -0.602 RESID 98 (V): CB 35.970 35.970 35.860 0.110 RESID 98 (V): H 8.824 8.824 8.686 0.138 RESID 99 (M): N 127.537 127.537 127.563 -0.026 RESID 99 (M): HA 4.430 4.430 4.993 -0.563 RESID 99 (M): CA 56.710 56.710 54.378 2.332 RESID 99 (M): CB 31.050 31.050 33.294 -2.244 RESID 99 (M): H 8.873 8.873 9.204 -0.331 RESID 100 (G): C 173.024 173.024 174.375 -1.351 RESID 100 (G): CA 47.970 47.970 47.391 0.579 RESID 101 (D): N 124.308 124.308 123.671 0.637 RESID 101 (D): HA 4.199 4.199 4.728 -0.529 RESID 101 (D): C 175.172 175.172 176.544 -1.372 RESID 101 (D): CA 53.310 53.310 54.293 -0.983 RESID 101 (D): CB 40.170 40.170 41.621 -1.451 RESID 101 (D): H 8.257 8.257 8.257 0.000 RESID 102 (K): N 121.002 121.002 120.615 0.387 RESID 102 (K): HA 4.406 4.406 4.628 -0.222 RESID 102 (K): C 174.257 174.257 174.223 0.034 RESID 102 (K): CA 55.370 55.370 55.072 0.298 RESID 102 (K): CB 36.230 36.230 34.575 1.655 RESID 102 (K): H 8.108 8.108 8.094 0.014 RESID 103 (I): N 118.488 118.488 121.488 -3.000 RESID 103 (I): HA 5.859 5.859 5.132 0.727 RESID 103 (I): C 173.652 173.652 174.070 -0.418 RESID 103 (I): CA 58.620 58.620 60.009 -1.389 RESID 103 (I): CB 42.250 42.250 41.739 0.511 RESID 103 (I): H 8.038 8.038 8.200 -0.162 RESID 104 (T): N 115.441 115.441 117.034 -1.593 RESID 104 (T): HA 4.524 4.524 4.568 -0.044 RESID 104 (T): C 173.503 173.503 172.574 0.929 RESID 104 (T): CA 60.660 60.660 60.066 0.594 RESID 104 (T): CB 72.460 72.460 71.520 0.940 RESID 104 (T): H 9.360 9.360 9.078 0.282 RESID 105 (L): N 123.352 123.352 126.261 -2.909 RESID 105 (L): HA 5.023 5.023 4.668 0.355 RESID 105 (L): C 178.860 178.860 177.999 0.861 RESID 105 (L): CA 53.040 53.040 54.272 -1.232 RESID 105 (L): CB 44.290 44.290 44.922 -0.632 RESID 105 (L): H 8.857 8.857 8.340 0.517 RESID 106 (G): N 108.363 108.363 111.451 -3.088 RESID 106 (G): C 172.100 172.100 172.784 -0.684 RESID 106 (G): CA 44.870 44.870 46.095 -1.225 RESID 106 (G): H 8.241 8.241 8.448 -0.207 RESID 107 (F): HA 4.688 4.688 5.038 -0.350 RESID 107 (F): CA 58.000 58.000 57.479 0.521 RESID 107 (F): CB 41.620 41.620 39.773 1.847 RESID 108 (K): N 129.677 129.677 128.214 1.463 RESID 108 (K): HA 3.902 3.902 4.426 -0.524 RESID 108 (K): CA 54.650 54.650 55.291 -0.641 RESID 108 (K): CB 34.130 34.130 33.628 0.502 RESID 108 (K): H 7.351 7.351 8.358 -1.007 RESID 109 (E): HA 2.960 2.960 3.609 -0.649 RESID 109 (E): C 177.255 177.255 177.655 -0.400 RESID 109 (E): CA 60.840 60.840 59.709 1.131 RESID 109 (E): CB 29.300 29.300 29.458 -0.158 RESID 110 (D): N 115.831 115.831 118.963 -3.132 RESID 110 (D): HA 4.157 4.157 4.296 -0.139 RESID 110 (D): C 178.456 178.456 178.213 0.243 RESID 110 (D): CA 56.910 56.910 57.680 -0.770 RESID 110 (D): CB 39.210 39.210 40.463 -1.253 RESID 110 (D): H 8.654 8.654 8.365 0.289 RESID 111 (Q): N 119.458 119.458 117.232 2.226 RESID 111 (Q): HA 4.081 4.081 3.957 0.124 RESID 111 (Q): C 179.189 179.189 178.539 0.650 RESID 111 (Q): CA 58.140 58.140 58.492 -0.352 RESID 111 (Q): CB 28.850 28.850 28.095 0.755 RESID 111 (Q): H 6.993 6.993 8.439 -1.446 RESID 112 (Y): N 124.973 124.973 119.791 5.182 RESID 112 (Y): HA 3.927 3.927 4.222 -0.295 RESID 112 (Y): C 178.254 178.254 177.908 0.346 RESID 112 (Y): CA 62.690 62.690 62.418 0.272 RESID 112 (Y): CB 36.660 36.660 38.444 -1.784 RESID 112 (Y): H 8.289 8.289 8.288 0.001 RESID 113 (K): N 118.329 118.329 118.436 -0.107 RESID 113 (K): HA 3.913 3.913 4.103 -0.190 RESID 113 (K): C 178.296 178.296 178.495 -0.199 RESID 113 (K): CA 60.080 60.080 58.572 1.508 RESID 113 (K): CB 32.810 32.810 31.852 0.958 RESID 113 (K): H 8.310 8.310 8.039 0.271 RESID 114 (E): N 115.605 115.605 119.102 -3.497 RESID 114 (E): HA 3.896 3.896 4.214 -0.318 RESID 114 (E): C 177.308 177.308 178.043 -0.735 RESID 114 (E): CA 58.310 58.310 58.865 -0.555 RESID 114 (E): CB 30.140 30.140 29.747 0.393 RESID 114 (E): H 7.603 7.603 7.960 -0.357 RESID 115 (T): N 112.256 112.256 112.925 -0.669 RESID 115 (T): HA 3.666 3.666 4.080 -0.414 RESID 115 (T): C 174.672 174.672 175.701 -1.029 RESID 115 (T): CA 65.710 65.710 64.968 0.742 RESID 115 (T): CB 68.700 68.700 69.087 -0.387 RESID 115 (T): H 7.591 7.591 7.887 -0.296 RESID 116 (W): N 116.495 116.495 120.610 -4.115 RESID 116 (W): HA 5.303 5.303 4.593 0.710 RESID 116 (W): C 176.553 176.553 176.321 0.232 RESID 116 (W): CA 55.620 55.620 57.629 -2.009 RESID 116 (W): CB 31.430 31.430 30.070 1.360 RESID 116 (W): H 7.661 7.661 7.580 0.081 RESID 117 (L): N 116.588 116.588 119.247 -2.659 RESID 117 (L): HA 4.602 4.602 4.689 -0.087 RESID 117 (L): C 175.788 175.788 176.739 -0.951 RESID 117 (L): CA 53.860 53.860 53.646 0.214 RESID 117 (L): CB 40.880 40.880 43.769 -2.889 RESID 117 (L): H 6.922 6.922 7.178 -0.257 N HA C CA CB H RESID 3 (K): 0.613 0.233 -2.476 1.640 2.269 -0.112 RESID 4 (F): 0.891 -0.004 -1.582 0.566 3.681 0.327 RESID 5 (Y): -1.114 -0.018 0.512 -0.332 -0.700 0.926 RESID 6 (Q): -1.263 -0.189 -1.537 -0.752 -2.584 0.204 RESID 7 (Y): -4.288 0.214 ----- -2.612 3.348 -1.458 RESID 12 (T): ----- 0.229 -0.015 -0.430 0.118 ----- RESID 13 (C): -3.318 -0.070 -1.709 0.825 6.259 -0.004 RESID 14 (K): -0.324 0.010 0.176 -0.051 0.236 -0.067 RESID 15 (K): 0.133 -0.455 -1.120 0.164 0.139 -0.234 RESID 16 (A): 1.306 -0.986 -1.130 -0.418 1.248 -0.861 RESID 17 (A): -0.532 0.158 -0.671 0.375 -0.704 0.129 RESID 18 (K): -3.611 -0.103 0.113 0.266 0.066 -0.185 RESID 19 (F): 0.785 -0.078 -0.422 1.127 0.113 -0.292 RESID 20 (L): -1.013 0.276 0.949 0.139 -0.639 0.131 RESID 21 (D): 0.298 0.035 1.774 0.519 -0.536 0.602 RESID 22 (E): 3.084 -0.360 0.084 0.517 -0.767 0.796 RESID 23 (Y): -2.068 -0.169 0.360 0.560 0.688 -0.261 RESID 24 (G): 2.619 ----- -0.007 1.607 ----- 0.524 RESID 25 (V): 3.400 -0.219 0.537 0.680 -0.849 0.454 RESID 26 (S): 0.085 -0.021 0.121 -0.213 0.946 -0.089 RESID 27 (Y): -2.839 -0.206 -2.223 1.124 -0.486 0.023 RESID 28 (E): 2.271 -0.007 ----- -0.627 -0.062 0.028 RESID 29 (P): ----- 0.744 1.220 -1.234 0.887 ----- RESID 30 (I): 7.329 -0.240 0.842 1.874 1.111 0.955 RESID 31 (D): 4.861 -0.346 -1.098 -1.562 1.200 0.402 RESID 32 (I): 0.496 -0.065 -2.083 -0.774 2.123 0.593 RESID 33 (V): 5.576 -0.242 -0.871 1.458 0.695 0.543 RESID 34 (Q): 0.850 -0.142 0.436 -0.426 0.642 0.339 RESID 35 (H): 0.531 0.063 -0.144 -0.612 -0.555 0.376 RESID 36 (T): -0.017 -0.392 ----- -0.053 1.111 -0.207 RESID 37 (P): ----- -0.223 -1.498 0.992 -2.534 ----- RESID 38 (T): 0.085 -0.114 -0.721 -1.273 1.493 0.199 RESID 39 (I): -1.667 -0.207 0.115 1.793 0.551 0.080 RESID 40 (N): -1.619 -0.091 0.888 -0.061 0.505 -0.359 RESID 41 (E): 1.333 -0.143 1.270 0.606 0.567 0.254 RESID 42 (F): -0.089 0.064 0.858 1.040 0.607 0.678 RESID 43 (K): 0.551 -0.218 0.705 1.592 0.298 0.533 RESID 44 (T): 1.052 -0.127 -1.317 -0.286 0.265 0.094 RESID 45 (I): 3.275 -0.099 2.599 1.384 1.342 0.237 RESID 46 (I): 1.791 -0.535 0.131 1.352 0.065 0.783 RESID 47 (A): 1.396 -0.095 1.428 0.236 0.082 0.266 RESID 48 (N): -2.456 -0.171 0.154 0.202 -0.729 0.254 RESID 49 (T): -3.763 0.004 0.827 -0.716 1.872 0.073 RESID 50 (G): 0.527 ----- -0.649 0.721 ----- 0.438 RESID 51 (V): 1.493 -0.338 -2.706 0.247 -1.853 -0.163 RESID 52 (E): 0.502 -0.177 1.462 -0.087 -0.041 -0.608 RESID 53 (I): -2.112 -0.392 0.284 2.449 -0.046 -0.482 RESID 54 (N): -1.407 -0.230 1.444 -0.966 -1.146 0.003 RESID 55 (K): 0.051 -0.037 -0.500 -0.491 0.589 -0.171 RESID 56 (L): -4.038 -0.288 -0.285 0.209 0.148 0.506 RESID 57 (F): -2.884 -0.077 -1.687 -0.953 1.542 -0.598 RESID 58 (N): -2.219 -0.095 ----- -1.534 -0.706 0.065 RESID 60 (H): ----- -0.037 0.765 0.078 3.027 ----- RESID 61 (G): -1.206 ----- ----- 0.678 ----- -0.552 RESID 63 (K): ----- 0.014 -0.701 -0.886 -1.402 ----- RESID 64 (Y): 0.138 -0.405 1.551 0.494 0.612 -0.688 RESID 65 (R): 1.464 0.082 2.046 1.867 0.596 -0.164 RESID 66 (E): 2.499 -0.227 0.565 0.715 0.008 1.113 RESID 67 (L): -1.019 -0.117 -0.807 -0.585 -0.577 -0.117 RESID 68 (D): 0.726 0.209 1.229 -0.210 0.244 0.101 RESID 69 (L): -3.137 -0.352 -0.393 -0.208 -2.721 -0.262 RESID 70 (K): 1.710 0.366 -0.402 0.666 0.560 1.097 RESID 71 (N): -1.637 0.321 0.169 -1.256 1.818 -1.521 RESID 72 (K): -0.115 -0.057 0.443 -0.341 1.513 0.593 RESID 73 (L): -0.395 -0.331 -0.448 1.224 -0.714 0.323 RESID 74 (Q): -2.205 0.119 -0.335 -0.915 0.026 0.147 RESID 75 (T): -5.599 -0.098 -0.383 -0.902 -0.339 0.148 RESID 76 (L): 3.953 -0.234 1.274 1.266 1.103 -0.445 RESID 77 (S): 5.252 -0.056 0.064 -0.476 0.991 1.013 RESID 78 (D): 0.315 -0.217 -0.109 0.621 -1.178 0.162 RESID 79 (D): -0.939 -0.099 1.129 0.502 -0.544 -0.573 RESID 80 (E): 1.382 -0.428 1.419 0.695 1.143 0.089 RESID 81 (K): -0.338 -0.437 -1.195 1.319 1.096 0.754 RESID 82 (L): -1.920 0.050 0.213 -0.260 0.199 0.233 RESID 83 (E): 0.605 -0.187 -0.276 -0.044 -0.115 0.209 RESID 84 (L): -0.217 -0.039 0.158 0.311 0.467 -0.245 RESID 85 (L): 0.622 -0.306 -2.967 0.673 1.355 0.092 RESID 86 (S): -7.435 -0.326 0.462 -0.070 0.922 -0.425 RESID 87 (S): 0.172 -0.036 0.194 -1.115 0.364 -0.263 RESID 88 (D): 0.456 -0.171 -0.351 0.650 -1.869 -0.493 RESID 89 (G): 0.003 ----- 1.056 1.126 ----- 0.488 RESID 90 (M): 0.185 -0.297 0.701 0.371 -1.570 0.921 RESID 91 (L): -0.537 0.114 -0.125 -0.636 0.979 0.643 RESID 92 (V): 4.478 -0.217 -0.531 0.998 -0.154 0.033 RESID 93 (K): 6.058 -0.395 -4.709 1.614 1.081 0.322 RESID 94 (R): -8.293 ----- ----- ----- ----- -0.811 RESID 95 (P): ----- ----- -0.124 ----- ----- ----- RESID 96 (L): 2.757 -0.322 -1.033 1.452 -3.199 -0.024 RESID 97 (A): 5.583 0.497 -0.017 -1.609 -1.984 -0.023 RESID 98 (V): -5.069 0.311 0.349 -0.602 0.110 0.138 RESID 99 (M): -0.026 -0.563 ----- 2.332 -2.244 -0.331 RESID 100 (G): ----- ----- -1.351 0.579 ----- ----- RESID 101 (D): 0.637 -0.529 -1.372 -0.983 -1.451 0.000 RESID 102 (K): 0.387 -0.222 0.034 0.298 1.655 0.014 RESID 103 (I): -3.000 0.727 -0.418 -1.389 0.511 -0.162 RESID 104 (T): -1.593 -0.044 0.929 0.594 0.940 0.282 RESID 105 (L): -2.909 0.355 0.861 -1.232 -0.632 0.517 RESID 106 (G): -3.088 ----- -0.684 -1.225 ----- -0.207 RESID 107 (F): ----- -0.350 ----- 0.521 1.847 ----- RESID 108 (K): 1.463 -0.524 ----- -0.641 0.502 -1.007 RESID 109 (E): ----- -0.649 -0.400 1.131 -0.158 ----- RESID 110 (D): -3.132 -0.139 0.243 -0.770 -1.253 0.289 RESID 111 (Q): 2.226 0.124 0.650 -0.352 0.755 -1.446 RESID 112 (Y): 5.182 -0.295 0.346 0.272 -1.784 0.001 RESID 113 (K): -0.107 -0.190 -0.199 1.508 0.958 0.271 RESID 114 (E): -3.497 -0.318 -0.735 -0.555 0.393 -0.357 RESID 115 (T): -0.669 -0.414 -1.029 0.742 -0.387 -0.296 RESID 116 (W): -4.115 0.710 0.232 -2.009 1.360 0.081 RESID 117 (L): -2.659 -0.087 -0.951 0.214 -2.889 -0.257 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 101 Average Difference: 0.093 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 114 Average Difference: 0.092 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 101 Average Difference: 0.121 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 108 Average Difference: -0.156 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 102 Average Difference: -0.247 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 101 Average Difference: -0.044 +/- 0.514 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.257 2.091 RESID 2 (I): HA 3.576 3.576 3.908 -0.332 RESID 2 (I): C 175.884 175.884 176.070 -0.186 RESID 2 (I): CA 62.790 62.790 62.136 0.654 RESID 2 (I): CB 40.400 40.400 36.955 3.445 RESID 2 (I): H 7.539 7.539 8.122 -0.583 RESID 3 (K): N 128.600 128.600 128.169 0.431 RESID 3 (K): HA 4.335 4.335 4.076 0.259 RESID 3 (K): C 173.322 173.322 175.934 -2.612 RESID 3 (K): CA 56.630 56.630 54.864 1.766 RESID 3 (K): CB 32.800 32.800 30.338 2.462 RESID 3 (K): H 8.524 8.524 8.452 0.072 RESID 4 (F): N 128.560 128.560 127.536 1.024 RESID 4 (F): HA 4.835 4.835 4.778 0.057 RESID 4 (F): C 172.546 172.546 174.296 -1.750 RESID 4 (F): CA 56.570 56.570 55.914 0.656 RESID 4 (F): CB 42.600 42.600 38.530 4.070 RESID 4 (F): H 8.412 8.412 7.965 0.447 RESID 5 (Y): N 125.785 125.785 126.664 -0.879 RESID 5 (Y): HA 5.126 5.126 5.043 0.083 RESID 5 (Y): C 175.852 175.852 175.285 0.567 RESID 5 (Y): CA 57.980 57.980 58.785 -0.805 RESID 5 (Y): CB 38.550 38.550 39.104 -0.554 RESID 5 (Y): H 9.313 9.313 8.444 0.869 RESID 6 (Q): N 117.436 117.436 118.106 -0.670 RESID 6 (Q): HA 4.622 4.622 4.784 -0.162 RESID 6 (Q): C 171.951 171.951 173.681 -1.730 RESID 6 (Q): CA 53.430 53.430 54.434 -1.004 RESID 6 (Q): CB 30.490 30.490 32.303 -1.813 RESID 6 (Q): H 9.110 9.110 8.712 0.398 RESID 7 (Y): N 116.309 116.309 120.214 -3.905 RESID 7 (Y): HA 4.953 4.953 4.732 0.221 RESID 7 (Y): CA 56.130 56.130 58.553 -2.422 RESID 7 (Y): CB 42.860 42.860 41.635 1.225 RESID 7 (Y): H 7.075 7.075 8.467 -1.392 RESID 12 (T): HA 3.868 3.868 3.973 -0.105 RESID 12 (T): C 176.203 176.203 176.751 -0.548 RESID 12 (T): CA 65.930 65.930 66.354 -0.424 RESID 12 (T): CB 68.630 68.630 68.273 0.357 RESID 13 (C): N 116.721 116.721 120.399 -3.678 RESID 13 (C): HA 4.231 4.231 4.345 -0.114 RESID 13 (C): C 174.938 174.938 176.761 -1.823 RESID 13 (C): CA 63.790 63.790 62.544 1.246 RESID 13 (C): CB 33.590 33.590 27.556 6.034 RESID 13 (C): H 8.441 8.441 8.624 -0.183 RESID 14 (K): N 119.429 119.429 120.177 -0.748 RESID 14 (K): HA 4.037 4.037 4.081 -0.044 RESID 14 (K): C 179.370 179.370 179.110 0.260 RESID 14 (K): CA 59.150 59.150 59.071 0.079 RESID 14 (K): CB 32.270 32.270 32.066 0.203 RESID 14 (K): H 7.805 7.805 7.631 0.174 RESID 15 (K): N 119.379 119.379 119.515 -0.136 RESID 15 (K): HA 3.677 3.677 4.199 -0.522 RESID 15 (K): C 177.999 177.999 179.270 -1.271 RESID 15 (K): CA 59.270 59.270 59.234 0.036 RESID 15 (K): CB 32.630 32.630 32.460 0.170 RESID 15 (K): H 7.612 7.612 7.969 -0.357 RESID 16 (A): N 122.940 122.940 122.196 0.744 RESID 16 (A): HA 2.906 2.906 4.159 -1.253 RESID 16 (A): C 177.999 177.999 179.096 -1.097 RESID 16 (A): CA 54.370 54.370 55.037 -0.667 RESID 16 (A): CB 19.270 19.270 18.264 1.006 RESID 16 (A): H 7.346 7.346 8.346 -1.000 RESID 17 (A): N 120.093 120.093 119.897 0.196 RESID 17 (A): HA 2.965 2.965 2.779 0.186 RESID 17 (A): C 178.466 178.466 178.821 -0.355 RESID 17 (A): CA 54.870 54.870 54.156 0.714 RESID 17 (A): CB 17.270 17.270 17.909 -0.638 RESID 17 (A): H 7.959 7.959 7.872 0.087 RESID 18 (K): N 115.894 115.894 120.174 -4.280 RESID 18 (K): HA 3.965 3.965 4.059 -0.094 RESID 18 (K): C 178.647 178.647 178.327 0.320 RESID 18 (K): CA 58.910 58.910 58.622 0.288 RESID 18 (K): CB 32.180 32.180 32.050 0.130 RESID 18 (K): H 7.565 7.565 7.752 -0.187 RESID 19 (F): N 120.854 120.854 120.156 0.698 RESID 19 (F): HA 4.239 4.239 4.287 -0.048 RESID 19 (F): C 176.925 176.925 177.245 -0.320 RESID 19 (F): CA 61.730 61.730 62.014 -0.284 RESID 19 (F): CB 39.140 39.140 39.194 -0.054 RESID 19 (F): H 7.496 7.496 7.922 -0.426 RESID 20 (L): N 118.913 118.913 118.564 0.349 RESID 20 (L): HA 3.898 3.898 3.715 0.183 RESID 20 (L): C 179.657 179.657 178.369 1.288 RESID 20 (L): CA 58.330 58.330 57.811 0.519 RESID 20 (L): CB 40.460 40.460 41.118 -0.658 RESID 20 (L): H 8.012 8.012 7.972 0.040 RESID 21 (D): N 118.448 118.448 119.028 -0.580 RESID 21 (D): HA 4.456 4.456 4.431 0.025 RESID 21 (D): C 180.358 180.358 179.174 1.184 RESID 21 (D): CA 57.680 57.680 57.481 0.199 RESID 21 (D): CB 40.520 40.520 40.956 -0.436 RESID 21 (D): H 8.814 8.814 8.002 0.812 RESID 22 (E): N 122.661 122.661 119.745 2.916 RESID 22 (E): HA 3.742 3.742 4.019 -0.277 RESID 22 (E): C 178.371 178.371 178.060 0.311 RESID 22 (E): CA 59.240 59.240 58.879 0.361 RESID 22 (E): CB 28.780 28.780 29.688 -0.908 RESID 22 (E): H 8.544 8.544 7.887 0.657 RESID 23 (Y): N 114.768 114.768 116.206 -1.438 RESID 23 (Y): HA 4.250 4.250 4.389 -0.139 RESID 23 (Y): C 175.724 175.724 175.651 0.073 RESID 23 (Y): CA 59.070 59.070 58.178 0.892 RESID 23 (Y): CB 39.020 39.020 38.470 0.550 RESID 23 (Y): H 7.522 7.522 7.723 -0.201 RESID 24 (G): N 110.449 110.449 108.324 2.125 RESID 24 (G): C 174.534 174.534 174.660 -0.126 RESID 24 (G): CA 47.120 47.120 45.404 1.716 RESID 24 (G): H 7.792 7.792 7.527 0.265 RESID 25 (V): N 122.714 122.714 121.996 0.718 RESID 25 (V): HA 3.959 3.959 4.060 -0.101 RESID 25 (V): C 176.266 176.266 175.782 0.484 RESID 25 (V): CA 62.000 62.000 61.899 0.101 RESID 25 (V): CB 32.480 32.480 32.072 0.408 RESID 25 (V): H 8.393 8.393 8.064 0.329 RESID 26 (S): N 123.498 123.498 125.510 -2.012 RESID 26 (S): HA 4.351 4.351 4.318 0.033 RESID 26 (S): C 173.513 173.513 173.543 -0.030 RESID 26 (S): CA 59.040 59.040 57.403 1.637 RESID 26 (S): CB 63.530 63.530 62.188 1.341 RESID 26 (S): H 8.559 8.559 8.656 -0.097 RESID 27 (Y): N 119.756 119.756 120.953 -1.197 RESID 27 (Y): HA 4.983 4.983 5.017 -0.034 RESID 27 (Y): C 172.355 172.355 175.401 -3.046 RESID 27 (Y): CA 55.750 55.750 54.896 0.854 RESID 27 (Y): CB 40.730 40.730 40.434 0.296 RESID 27 (Y): H 7.838 7.838 7.599 0.239 RESID 28 (E): N 123.126 123.126 120.255 2.871 RESID 28 (E): HA 4.728 4.728 4.753 -0.025 RESID 28 (E): CA 51.420 51.420 52.236 -0.816 RESID 28 (E): CB 31.790 31.790 31.012 0.778 RESID 28 (E): H 9.006 9.006 8.812 0.194 RESID 29 (P): HA 5.619 5.619 5.065 0.554 RESID 29 (P): C 177.276 177.276 176.038 1.238 RESID 29 (P): CA 61.820 61.820 62.771 -0.951 RESID 29 (P): CB 31.890 31.890 30.803 1.087 RESID 30 (I): N 127.043 127.043 117.575 9.468 RESID 30 (I): HA 4.104 4.104 4.257 -0.153 RESID 30 (I): C 174.948 174.948 174.535 0.413 RESID 30 (I): CA 60.360 60.360 58.581 1.779 RESID 30 (I): CB 42.210 42.210 39.965 2.245 RESID 30 (I): H 9.148 9.148 7.635 1.513 RESID 31 (D): N 128.946 128.946 123.744 5.202 RESID 31 (D): HA 4.892 4.892 5.400 -0.508 RESID 31 (D): C 176.373 176.373 177.496 -1.123 RESID 31 (D): CA 54.600 54.600 55.796 -1.196 RESID 31 (D): CB 42.920 42.920 42.011 0.909 RESID 31 (D): H 9.092 9.092 8.763 0.329 RESID 32 (I): N 127.576 127.576 127.292 0.284 RESID 32 (I): HA 4.092 4.092 4.215 -0.123 RESID 32 (I): C 174.013 174.013 176.445 -2.432 RESID 32 (I): CA 62.520 62.520 63.450 -0.930 RESID 32 (I): CB 40.750 40.750 38.613 2.137 RESID 32 (I): H 9.362 9.362 8.658 0.704 RESID 33 (V): N 123.498 123.498 117.640 5.858 RESID 33 (V): HA 3.643 3.643 3.939 -0.296 RESID 33 (V): C 176.819 176.819 177.059 -0.240 RESID 33 (V): CA 65.050 65.050 63.682 1.368 RESID 33 (V): CB 31.970 31.970 31.488 0.482 RESID 33 (V): H 8.445 8.445 8.092 0.353 RESID 34 (Q): N 119.897 119.897 118.060 1.837 RESID 34 (Q): HA 3.953 3.953 4.192 -0.239 RESID 34 (Q): C 176.734 176.734 176.456 0.278 RESID 34 (Q): CA 57.540 57.540 57.613 -0.073 RESID 34 (Q): CB 29.860 29.860 29.563 0.297 RESID 34 (Q): H 8.650 8.650 8.265 0.385 RESID 35 (H): N 118.090 118.090 117.701 0.389 RESID 35 (H): HA 4.964 4.964 4.935 0.029 RESID 35 (H): C 173.758 173.758 174.050 -0.292 RESID 35 (H): CA 53.660 53.660 55.063 -1.403 RESID 35 (H): CB 29.190 29.190 30.341 -1.151 RESID 35 (H): H 8.178 8.178 7.948 0.230 RESID 36 (T): N 118.794 118.794 118.904 -0.110 RESID 36 (T): HA 4.142 4.142 4.469 -0.327 RESID 36 (T): CA 62.080 62.080 62.160 -0.080 RESID 36 (T): CB 70.180 70.180 69.227 0.953 RESID 36 (T): H 7.468 7.468 7.819 -0.351 RESID 37 (P): HA 4.275 4.275 4.452 -0.177 RESID 37 (P): C 174.970 174.970 176.539 -1.569 RESID 37 (P): CA 62.970 62.970 62.205 0.765 RESID 37 (P): CB 29.430 29.430 32.483 -3.054 RESID 38 (T): N 111.512 111.512 111.535 -0.023 RESID 38 (T): HA 4.298 4.298 4.577 -0.279 RESID 38 (T): C 175.756 175.756 176.956 -1.200 RESID 38 (T): CA 60.700 60.700 60.157 0.543 RESID 38 (T): CB 71.560 71.560 70.422 1.138 RESID 38 (T): H 8.220 8.220 8.225 -0.005 RESID 39 (I): N 119.950 119.950 119.678 0.272 RESID 39 (I): HA 3.677 3.677 3.841 -0.164 RESID 39 (I): C 177.871 177.871 178.016 -0.145 RESID 39 (I): CA 67.100 67.100 64.999 2.101 RESID 39 (I): CB 38.140 38.140 37.644 0.496 RESID 39 (I): H 8.763 8.763 8.663 0.100 RESID 40 (N): N 116.189 116.189 118.427 -2.238 RESID 40 (N): HA 4.349 4.349 4.472 -0.123 RESID 40 (N): C 178.445 178.445 177.839 0.606 RESID 40 (N): CA 56.330 56.330 56.627 -0.297 RESID 40 (N): CB 37.940 37.940 38.366 -0.426 RESID 40 (N): H 8.180 8.180 7.845 0.335 RESID 41 (E): N 121.970 121.970 120.638 1.332 RESID 41 (E): HA 3.915 3.915 4.053 -0.138 RESID 41 (E): C 180.093 180.093 178.966 1.127 RESID 41 (E): CA 59.590 59.590 59.372 0.218 RESID 41 (E): CB 29.750 29.750 29.155 0.595 RESID 41 (E): H 7.782 7.782 7.613 0.169 RESID 42 (F): N 118.929 118.929 118.918 0.011 RESID 42 (F): HA 4.170 4.170 4.100 0.070 RESID 42 (F): C 178.488 178.488 177.455 1.033 RESID 42 (F): CA 63.020 63.020 61.969 1.050 RESID 42 (F): CB 39.230 39.230 38.797 0.433 RESID 42 (F): H 8.776 8.776 8.048 0.728 RESID 43 (K): N 118.820 118.820 118.348 0.472 RESID 43 (K): HA 3.795 3.795 4.022 -0.227 RESID 43 (K): C 179.816 179.816 179.393 0.423 RESID 43 (K): CA 61.150 61.150 59.512 1.638 RESID 43 (K): CB 32.240 32.240 31.982 0.258 RESID 43 (K): H 8.775 8.775 8.087 0.688 RESID 44 (T): N 118.754 118.754 117.538 1.216 RESID 44 (T): HA 3.894 3.894 4.101 -0.207 RESID 44 (T): C 175.214 175.214 176.539 -1.325 RESID 44 (T): CA 66.900 66.900 66.653 0.246 RESID 44 (T): CB 68.920 68.920 68.867 0.053 RESID 44 (T): H 7.959 7.959 8.081 -0.122 RESID 45 (I): N 122.671 122.671 118.978 3.693 RESID 45 (I): HA 3.807 3.807 3.937 -0.130 RESID 45 (I): C 180.273 180.273 178.060 2.213 RESID 45 (I): CA 66.050 66.050 64.713 1.337 RESID 45 (I): CB 38.750 38.750 37.377 1.373 RESID 45 (I): H 8.100 8.100 7.852 0.248 RESID 46 (I): N 123.392 123.392 121.415 1.977 RESID 46 (I): HA 3.525 3.525 3.891 -0.366 RESID 46 (I): C 178.509 178.509 177.486 1.023 RESID 46 (I): CA 65.810 65.810 64.877 0.933 RESID 46 (I): CB 38.110 38.110 37.976 0.134 RESID 46 (I): H 8.778 8.778 8.005 0.773 RESID 47 (A): N 123.336 123.336 120.930 2.406 RESID 47 (A): HA 4.048 4.048 4.111 -0.063 RESID 47 (A): C 180.114 180.114 179.033 1.081 RESID 47 (A): CA 54.900 54.900 54.728 0.172 RESID 47 (A): CB 18.330 18.330 18.366 -0.036 RESID 47 (A): H 8.232 8.232 7.785 0.447 RESID 48 (N): N 114.090 114.090 115.059 -0.969 RESID 48 (N): HA 4.490 4.490 4.794 -0.304 RESID 48 (N): C 177.776 177.776 177.068 0.708 RESID 48 (N): CA 55.070 55.070 55.188 -0.118 RESID 48 (N): CB 38.670 38.670 39.721 -1.051 RESID 48 (N): H 8.464 8.464 8.023 0.441 RESID 49 (T): N 106.742 106.742 109.169 -2.427 RESID 49 (T): HA 4.471 4.471 4.486 -0.015 RESID 49 (T): C 176.968 176.968 175.930 1.038 RESID 49 (T): CA 62.550 62.550 62.744 -0.194 RESID 49 (T): CB 72.150 72.150 70.604 1.546 RESID 49 (T): H 8.035 8.035 7.858 0.177 RESID 50 (G): N 112.246 112.246 110.826 1.420 RESID 50 (G): C 174.055 174.055 174.497 -0.442 RESID 50 (G): CA 45.940 45.940 45.391 0.549 RESID 50 (G): H 8.323 8.323 7.759 0.564 RESID 51 (V): N 121.212 121.212 118.559 2.653 RESID 51 (V): HA 3.875 3.875 4.152 -0.277 RESID 51 (V): C 173.120 173.120 175.501 -2.381 RESID 51 (V): CA 61.380 61.380 61.028 0.352 RESID 51 (V): CB 31.890 31.890 33.363 -1.473 RESID 51 (V): H 7.429 7.429 7.427 0.002 RESID 52 (E): N 126.158 126.158 124.623 1.535 RESID 52 (E): HA 4.109 4.109 4.281 -0.172 RESID 52 (E): C 178.190 178.190 176.491 1.699 RESID 52 (E): CA 56.240 56.240 56.962 -0.722 RESID 52 (E): CB 30.190 30.190 29.867 0.323 RESID 52 (E): H 7.881 7.881 8.495 -0.614 RESID 53 (I): N 125.807 125.807 125.848 -0.041 RESID 53 (I): HA 3.424 3.424 3.923 -0.499 RESID 53 (I): C 177.425 177.425 177.435 -0.010 RESID 53 (I): CA 65.780 65.780 63.337 2.442 RESID 53 (I): CB 37.960 37.960 38.350 -0.390 RESID 53 (I): H 8.430 8.430 8.670 -0.240 RESID 54 (N): N 116.588 116.588 118.555 -1.967 RESID 54 (N): HA 4.456 4.456 4.837 -0.381 RESID 54 (N): C 178.807 178.807 177.047 1.760 RESID 54 (N): CA 55.770 55.770 56.146 -0.376 RESID 54 (N): CB 37.140 37.140 38.070 -0.930 RESID 54 (N): H 8.585 8.585 8.430 0.155 RESID 55 (K): N 117.013 117.013 117.113 -0.100 RESID 55 (K): HA 4.102 4.102 4.142 -0.040 RESID 55 (K): C 176.819 176.819 177.242 -0.423 RESID 55 (K): CA 57.560 57.560 58.263 -0.702 RESID 55 (K): CB 32.180 32.180 31.578 0.602 RESID 55 (K): H 7.661 7.661 8.268 -0.607 RESID 56 (L): N 114.768 114.768 118.840 -4.072 RESID 56 (L): HA 3.927 3.927 4.263 -0.336 RESID 56 (L): C 176.702 176.702 176.762 -0.060 RESID 56 (L): CA 55.920 55.920 55.466 0.454 RESID 56 (L): CB 42.020 42.020 41.927 0.093 RESID 56 (L): H 7.690 7.690 7.224 0.466 RESID 57 (F): N 114.558 114.558 117.975 -3.417 RESID 57 (F): HA 4.448 4.448 4.654 -0.206 RESID 57 (F): C 176.319 176.319 176.533 -0.214 RESID 57 (F): CA 58.470 58.470 58.495 -0.025 RESID 57 (F): CB 40.700 40.700 39.960 0.740 RESID 57 (F): H 7.032 7.032 7.553 -0.521 RESID 58 (N): N 118.674 118.674 120.014 -1.340 RESID 58 (N): HA 4.486 4.486 4.554 -0.068 RESID 58 (N): CA 51.540 51.540 53.561 -2.021 RESID 58 (N): CB 36.910 36.910 37.867 -0.957 RESID 58 (N): H 8.659 8.659 8.647 0.012 RESID 60 (H): HA 4.562 4.562 4.100 0.462 RESID 60 (H): C 176.309 176.309 176.425 -0.116 RESID 60 (H): CA 55.920 55.920 58.786 -2.866 RESID 60 (H): CB 30.890 30.890 28.263 2.627 RESID 61 (G): N 106.925 106.925 108.556 -1.631 RESID 61 (G): CA 45.180 45.180 45.958 -0.778 RESID 61 (G): H 7.284 7.284 8.523 -1.239 RESID 63 (K): HA 4.048 4.048 4.039 0.009 RESID 63 (K): C 177.435 177.435 178.391 -0.956 RESID 63 (K): CA 58.300 58.300 59.062 -0.762 RESID 63 (K): CB 31.160 31.160 32.572 -1.411 RESID 64 (Y): N 119.737 119.737 120.252 -0.515 RESID 64 (Y): HA 3.656 3.656 4.104 -0.448 RESID 64 (Y): C 178.339 178.339 176.142 2.197 RESID 64 (Y): CA 61.610 61.610 61.614 -0.004 RESID 64 (Y): CB 38.900 38.900 38.612 0.288 RESID 64 (Y): H 7.644 7.644 8.043 -0.399 RESID 65 (R): N 118.236 118.236 115.942 2.294 RESID 65 (R): HA 4.210 4.210 4.343 -0.133 RESID 65 (R): C 179.816 179.816 177.484 2.332 RESID 65 (R): CA 59.090 59.090 56.919 2.171 RESID 65 (R): CB 30.160 30.160 29.726 0.434 RESID 65 (R): H 7.358 7.358 7.792 -0.434 RESID 66 (E): N 123.063 123.063 120.769 2.294 RESID 66 (E): HA 3.917 3.917 4.211 -0.294 RESID 66 (E): C 178.626 178.626 177.534 1.092 RESID 66 (E): CA 59.450 59.450 58.589 0.861 RESID 66 (E): CB 29.690 29.690 29.761 -0.071 RESID 66 (E): H 8.789 8.789 7.816 0.973 RESID 67 (L): N 115.817 115.817 117.020 -1.203 RESID 67 (L): HA 4.130 4.130 4.394 -0.264 RESID 67 (L): C 176.171 176.171 175.924 0.247 RESID 67 (L): CA 54.750 54.750 54.552 0.198 RESID 67 (L): CB 42.020 42.020 42.349 -0.329 RESID 67 (L): H 7.907 7.907 7.844 0.063 RESID 68 (D): N 118.063 118.063 114.452 3.611 RESID 68 (D): HA 4.414 4.414 4.150 0.264 RESID 68 (D): C 177.521 177.521 176.777 0.744 RESID 68 (D): CA 54.400 54.400 54.673 -0.273 RESID 68 (D): CB 39.640 39.640 38.326 1.314 RESID 68 (D): H 7.878 7.878 7.942 -0.064 RESID 69 (L): N 115.724 115.724 118.431 -2.707 RESID 69 (L): HA 3.439 3.439 3.713 -0.274 RESID 69 (L): C 177.584 177.584 178.323 -0.739 RESID 69 (L): CA 57.480 57.480 57.405 0.075 RESID 69 (L): CB 38.700 38.700 40.950 -2.250 RESID 69 (L): H 7.285 7.285 7.489 -0.204 RESID 70 (K): N 119.751 119.751 118.394 1.357 RESID 70 (K): HA 3.961 3.961 3.623 0.338 RESID 70 (K): C 177.903 177.903 178.518 -0.615 RESID 70 (K): CA 59.480 59.480 58.567 0.913 RESID 70 (K): CB 31.980 31.980 31.556 0.424 RESID 70 (K): H 8.601 8.601 7.357 1.244 RESID 71 (N): N 113.386 113.386 117.173 -3.787 RESID 71 (N): HA 4.726 4.726 4.437 0.289 RESID 71 (N): C 176.808 176.808 177.061 -0.253 RESID 71 (N): CA 54.370 54.370 55.688 -1.318 RESID 71 (N): CB 39.960 39.960 38.145 1.815 RESID 71 (N): H 6.965 6.965 7.803 -0.839 RESID 72 (K): N 118.475 118.475 118.514 -0.039 RESID 72 (K): HA 4.149 4.149 4.228 -0.079 RESID 72 (K): C 178.849 178.849 177.968 0.881 RESID 72 (K): CA 57.920 57.920 58.761 -0.841 RESID 72 (K): CB 34.030 34.030 32.634 1.396 RESID 72 (K): H 8.113 8.113 7.523 0.590 RESID 73 (L): N 120.458 120.458 120.356 0.102 RESID 73 (L): HA 3.599 3.599 3.916 -0.317 RESID 73 (L): C 178.126 178.126 178.379 -0.253 RESID 73 (L): CA 58.830 58.830 57.326 1.504 RESID 73 (L): CB 40.900 40.900 41.496 -0.596 RESID 73 (L): H 8.549 8.549 8.109 0.440 RESID 74 (Q): N 112.719 112.719 115.800 -3.081 RESID 74 (Q): HA 4.178 4.178 4.091 0.087 RESID 74 (Q): C 176.883 176.883 177.267 -0.384 RESID 74 (Q): CA 57.250 57.250 58.109 -0.859 RESID 74 (Q): CB 28.430 28.430 28.542 -0.112 RESID 74 (Q): H 7.918 7.918 7.778 0.140 RESID 75 (T): N 108.336 108.336 113.473 -5.137 RESID 75 (T): HA 4.410 4.410 4.406 0.004 RESID 75 (T): C 174.619 174.619 174.396 0.223 RESID 75 (T): CA 61.760 61.760 61.668 0.092 RESID 75 (T): CB 69.950 69.950 69.976 -0.026 RESID 75 (T): H 7.620 7.620 7.619 0.001 RESID 76 (L): N 122.754 122.754 119.941 2.813 RESID 76 (L): HA 4.488 4.488 4.704 -0.216 RESID 76 (L): C 177.234 177.234 176.221 1.013 RESID 76 (L): CA 54.190 54.190 53.323 0.867 RESID 76 (L): CB 44.040 44.040 42.410 1.630 RESID 76 (L): H 7.191 7.191 7.742 -0.551 RESID 77 (S): N 119.431 119.431 114.512 4.919 RESID 77 (S): HA 4.465 4.465 4.586 -0.121 RESID 77 (S): C 175.320 175.320 175.130 0.190 RESID 77 (S): CA 57.360 57.360 57.523 -0.163 RESID 77 (S): CB 65.080 65.080 64.772 0.308 RESID 77 (S): H 9.367 9.367 8.256 1.111 RESID 78 (D): N 122.766 122.766 123.289 -0.523 RESID 78 (D): HA 4.195 4.195 4.362 -0.167 RESID 78 (D): C 178.211 178.211 178.073 0.138 RESID 78 (D): CA 58.470 58.470 58.296 0.174 RESID 78 (D): CB 39.460 39.460 40.546 -1.086 RESID 78 (D): H 9.055 9.055 8.943 0.112 RESID 79 (D): N 117.917 117.917 118.778 -0.861 RESID 79 (D): HA 4.275 4.275 4.379 -0.104 RESID 79 (D): C 179.179 179.179 178.321 0.858 RESID 79 (D): CA 58.000 58.000 57.989 0.011 RESID 79 (D): CB 40.310 40.310 40.509 -0.199 RESID 79 (D): H 8.245 8.245 8.889 -0.644 RESID 80 (E): N 120.229 120.229 119.172 1.057 RESID 80 (E): HA 3.917 3.917 4.289 -0.372 RESID 80 (E): C 180.369 180.369 178.847 1.522 RESID 80 (E): CA 59.300 59.300 58.622 0.678 RESID 80 (E): CB 30.920 30.920 29.679 1.241 RESID 80 (E): H 7.732 7.732 7.655 0.077 RESID 81 (K): N 120.163 120.163 120.704 -0.541 RESID 81 (K): HA 3.846 3.846 4.329 -0.483 RESID 81 (K): C 177.956 177.956 179.166 -1.210 RESID 81 (K): CA 60.940 60.940 59.733 1.207 RESID 81 (K): CB 33.620 33.620 32.627 0.993 RESID 81 (K): H 8.340 8.340 7.534 0.806 RESID 82 (L): N 117.478 117.478 119.331 -1.853 RESID 82 (L): HA 3.673 3.673 3.676 -0.003 RESID 82 (L): C 178.870 178.870 178.924 -0.054 RESID 82 (L): CA 57.770 57.770 58.172 -0.402 RESID 82 (L): CB 41.750 41.750 41.619 0.131 RESID 82 (L): H 8.161 8.161 8.326 -0.165 RESID 83 (E): N 119.824 119.824 119.426 0.398 RESID 83 (E): HA 3.740 3.740 3.958 -0.218 RESID 83 (E): C 179.009 179.009 179.219 -0.210 RESID 83 (E): CA 59.480 59.480 59.474 0.006 RESID 83 (E): CB 29.340 29.340 29.488 -0.148 RESID 83 (E): H 7.999 7.999 7.825 0.174 RESID 84 (L): N 119.684 119.684 119.791 -0.107 RESID 84 (L): HA 3.942 3.942 3.948 -0.006 RESID 84 (L): C 179.264 179.264 179.159 0.105 RESID 84 (L): CA 58.090 58.090 57.815 0.275 RESID 84 (L): CB 42.310 42.310 41.830 0.481 RESID 84 (L): H 7.470 7.470 7.753 -0.283 RESID 85 (L): N 119.086 119.086 118.465 0.621 RESID 85 (L): HA 3.384 3.384 3.645 -0.261 RESID 85 (L): C 176.064 176.064 179.000 -2.936 RESID 85 (L): CA 57.860 57.860 57.246 0.614 RESID 85 (L): CB 42.360 42.360 41.020 1.340 RESID 85 (L): H 7.726 7.726 7.659 0.067 RESID 86 (S): N 105.708 105.708 112.433 -6.725 RESID 86 (S): HA 4.283 4.283 4.768 -0.485 RESID 86 (S): C 176.351 176.351 176.146 0.205 RESID 86 (S): CA 60.380 60.380 60.212 0.169 RESID 86 (S): CB 64.400 64.400 63.347 1.053 RESID 86 (S): H 7.617 7.617 7.839 -0.222 RESID 87 (S): N 115.392 115.392 115.421 -0.029 RESID 87 (S): HA 4.345 4.345 4.457 -0.112 RESID 87 (S): C 174.534 174.534 174.267 0.267 RESID 87 (S): CA 59.820 59.820 60.275 -0.455 RESID 87 (S): CB 64.340 64.340 64.000 0.340 RESID 87 (S): H 7.644 7.644 7.731 -0.087 RESID 88 (D): N 120.295 120.295 119.491 0.804 RESID 88 (D): HA 4.604 4.604 4.769 -0.165 RESID 88 (D): C 175.618 175.618 176.177 -0.559 RESID 88 (D): CA 54.010 54.010 53.635 0.375 RESID 88 (D): CB 41.020 41.020 43.299 -2.279 RESID 88 (D): H 7.104 7.104 7.555 -0.451 RESID 89 (G): N 111.841 111.841 111.894 -0.053 RESID 89 (G): C 176.171 176.171 175.210 0.961 RESID 89 (G): CA 47.680 47.680 46.724 0.956 RESID 89 (G): H 9.325 9.325 8.693 0.632 RESID 90 (M): N 117.877 117.877 117.704 0.173 RESID 90 (M): HA 4.075 4.075 4.340 -0.265 RESID 90 (M): C 178.456 178.456 177.916 0.540 RESID 90 (M): CA 56.400 56.400 56.467 -0.067 RESID 90 (M): CB 30.540 30.540 32.343 -1.803 RESID 90 (M): H 8.593 8.593 7.464 1.129 RESID 91 (L): N 118.027 118.027 117.472 0.555 RESID 91 (L): HA 4.279 4.279 4.290 -0.011 RESID 91 (L): C 176.298 176.298 176.814 -0.516 RESID 91 (L): CA 55.460 55.460 55.757 -0.297 RESID 91 (L): CB 43.130 43.130 41.894 1.236 RESID 91 (L): H 8.224 8.224 7.903 0.321 RESID 92 (V): N 120.960 120.960 117.423 3.537 RESID 92 (V): HA 4.001 4.001 4.302 -0.301 RESID 92 (V): C 175.990 175.990 176.583 -0.593 RESID 92 (V): CA 61.150 61.150 60.450 0.701 RESID 92 (V): CB 32.270 32.270 32.328 -0.058 RESID 92 (V): H 7.093 7.093 7.121 -0.028 RESID 93 (K): N 130.687 130.687 124.667 6.020 RESID 93 (K): HA 3.706 3.706 4.154 -0.448 RESID 93 (K): C 171.855 171.855 177.070 -5.215 RESID 93 (K): CA 57.920 57.920 56.375 1.545 RESID 93 (K): CB 32.800 32.800 31.881 0.919 RESID 93 (K): H 8.442 8.442 8.250 0.192 RESID 94 (R): N 115.791 115.791 122.954 -7.163 RESID 94 (R): H 7.676 7.676 8.622 -0.946 RESID 95 (P): C 175.108 175.108 175.365 -0.257 RESID 96 (L): N 128.494 128.494 126.022 2.472 RESID 96 (L): HA 4.981 4.981 5.321 -0.340 RESID 96 (L): C 173.216 173.216 174.157 -0.941 RESID 96 (L): CA 54.870 54.870 53.551 1.319 RESID 96 (L): CB 43.660 43.660 46.833 -3.173 RESID 96 (L): H 8.246 8.246 8.413 -0.167 RESID 97 (A): N 131.035 131.035 126.739 4.296 RESID 97 (A): HA 5.870 5.870 5.440 0.430 RESID 97 (A): C 174.938 174.938 175.011 -0.073 RESID 97 (A): CA 49.850 49.850 51.074 -1.224 RESID 97 (A): CB 20.070 20.070 22.218 -2.148 RESID 97 (A): H 8.839 8.839 9.022 -0.183 RESID 98 (V): N 119.830 119.830 124.398 -4.568 RESID 98 (V): HA 5.556 5.556 5.440 0.116 RESID 98 (V): C 173.896 173.896 173.549 0.347 RESID 98 (V): CA 59.270 59.270 59.804 -0.534 RESID 98 (V): CB 35.970 35.970 36.446 -0.476 RESID 98 (V): H 8.824 8.824 8.656 0.168 RESID 99 (M): N 127.537 127.537 124.284 3.253 RESID 99 (M): HA 4.430 4.430 4.959 -0.529 RESID 99 (M): CA 56.710 56.710 54.115 2.595 RESID 99 (M): CB 31.050 31.050 35.718 -4.668 RESID 99 (M): H 8.873 8.873 9.004 -0.131 RESID 100 (G): C 173.024 173.024 174.007 -0.983 RESID 100 (G): CA 47.970 47.970 46.221 1.750 RESID 101 (D): N 124.308 124.308 117.431 6.877 RESID 101 (D): HA 4.199 4.199 4.696 -0.497 RESID 101 (D): C 175.172 175.172 175.675 -0.503 RESID 101 (D): CA 53.310 53.310 53.567 -0.257 RESID 101 (D): CB 40.170 40.170 41.533 -1.363 RESID 101 (D): H 8.257 8.257 8.447 -0.190 RESID 102 (K): N 121.002 121.002 119.951 1.051 RESID 102 (K): HA 4.406 4.406 4.628 -0.222 RESID 102 (K): C 174.257 174.257 174.172 0.085 RESID 102 (K): CA 55.370 55.370 55.547 -0.177 RESID 102 (K): CB 36.230 36.230 35.195 1.035 RESID 102 (K): H 8.108 8.108 7.746 0.362 RESID 103 (I): N 118.488 118.488 120.939 -2.451 RESID 103 (I): HA 5.859 5.859 5.238 0.621 RESID 103 (I): C 173.652 173.652 173.644 0.008 RESID 103 (I): CA 58.620 58.620 59.890 -1.270 RESID 103 (I): CB 42.250 42.250 42.504 -0.254 RESID 103 (I): H 8.038 8.038 8.101 -0.062 RESID 104 (T): N 115.441 115.441 117.842 -2.401 RESID 104 (T): HA 4.524 4.524 4.660 -0.136 RESID 104 (T): C 173.503 173.503 172.494 1.009 RESID 104 (T): CA 60.660 60.660 60.807 -0.147 RESID 104 (T): CB 72.460 72.460 71.876 0.584 RESID 104 (T): H 9.360 9.360 9.275 0.085 RESID 105 (L): N 123.352 123.352 126.976 -3.624 RESID 105 (L): HA 5.023 5.023 4.644 0.379 RESID 105 (L): C 178.860 178.860 178.123 0.737 RESID 105 (L): CA 53.040 53.040 54.569 -1.528 RESID 105 (L): CB 44.290 44.290 43.514 0.776 RESID 105 (L): H 8.857 8.857 8.528 0.329 RESID 106 (G): N 108.363 108.363 112.911 -4.548 RESID 106 (G): C 172.100 172.100 173.816 -1.716 RESID 106 (G): CA 44.870 44.870 44.828 0.042 RESID 106 (G): H 8.241 8.241 8.559 -0.318 RESID 107 (F): HA 4.688 4.688 4.624 0.064 RESID 107 (F): CA 58.000 58.000 58.028 -0.028 RESID 107 (F): CB 41.620 41.620 38.722 2.898 RESID 108 (K): N 129.677 129.677 128.544 1.133 RESID 108 (K): HA 3.902 3.902 4.195 -0.293 RESID 108 (K): CA 54.650 54.650 54.203 0.447 RESID 108 (K): CB 34.130 34.130 31.425 2.705 RESID 108 (K): H 7.351 7.351 7.205 0.146 RESID 109 (E): HA 2.960 2.960 3.283 -0.323 RESID 109 (E): C 177.255 177.255 176.719 0.536 RESID 109 (E): CA 60.840 60.840 59.923 0.917 RESID 109 (E): CB 29.300 29.300 29.227 0.073 RESID 110 (D): N 115.831 115.831 118.471 -2.640 RESID 110 (D): HA 4.157 4.157 4.314 -0.157 RESID 110 (D): C 178.456 178.456 178.161 0.295 RESID 110 (D): CA 56.910 56.910 57.696 -0.785 RESID 110 (D): CB 39.210 39.210 40.338 -1.128 RESID 110 (D): H 8.654 8.654 8.412 0.242 RESID 111 (Q): N 119.458 119.458 116.975 2.483 RESID 111 (Q): HA 4.081 4.081 4.012 0.069 RESID 111 (Q): C 179.189 179.189 178.412 0.777 RESID 111 (Q): CA 58.140 58.140 57.961 0.179 RESID 111 (Q): CB 28.850 28.850 27.932 0.918 RESID 111 (Q): H 6.993 6.993 8.367 -1.374 RESID 112 (Y): N 124.973 124.973 120.174 4.799 RESID 112 (Y): HA 3.927 3.927 4.267 -0.340 RESID 112 (Y): C 178.254 178.254 177.844 0.410 RESID 112 (Y): CA 62.690 62.690 60.151 2.539 RESID 112 (Y): CB 36.660 36.660 37.605 -0.945 RESID 112 (Y): H 8.289 8.289 7.994 0.295 RESID 113 (K): N 118.329 118.329 118.926 -0.597 RESID 113 (K): HA 3.913 3.913 4.204 -0.291 RESID 113 (K): C 178.296 178.296 178.083 0.213 RESID 113 (K): CA 60.080 60.080 58.677 1.403 RESID 113 (K): CB 32.810 32.810 32.057 0.753 RESID 113 (K): H 8.310 8.310 7.906 0.404 RESID 114 (E): N 115.605 115.605 118.649 -3.044 RESID 114 (E): HA 3.896 3.896 4.292 -0.396 RESID 114 (E): C 177.308 177.308 177.707 -0.399 RESID 114 (E): CA 58.310 58.310 58.278 0.032 RESID 114 (E): CB 30.140 30.140 29.908 0.232 RESID 114 (E): H 7.603 7.603 7.931 -0.328 RESID 115 (T): N 112.256 112.256 113.806 -1.550 RESID 115 (T): HA 3.666 3.666 4.143 -0.477 RESID 115 (T): C 174.672 174.672 175.543 -0.871 RESID 115 (T): CA 65.710 65.710 64.560 1.150 RESID 115 (T): CB 68.700 68.700 68.914 -0.214 RESID 115 (T): H 7.591 7.591 7.684 -0.093 RESID 116 (W): N 116.495 116.495 120.172 -3.677 RESID 116 (W): HA 5.303 5.303 4.539 0.764 RESID 116 (W): C 176.553 176.553 176.631 -0.078 RESID 116 (W): CA 55.620 55.620 58.668 -3.048 RESID 116 (W): CB 31.430 31.430 29.885 1.545 RESID 116 (W): H 7.661 7.661 7.450 0.211 RESID 117 (L): N 116.588 116.588 115.802 0.786 RESID 117 (L): HA 4.602 4.602 4.486 0.116 RESID 117 (L): C 175.788 175.788 176.532 -0.744 RESID 117 (L): CA 53.860 53.860 53.890 -0.030 RESID 117 (L): CB 40.880 40.880 43.150 -2.270 RESID 117 (L): H 6.922 6.922 7.363 -0.441 N HA C CA CB H RESID 3 (K): 0.431 0.259 -2.612 1.766 2.462 0.072 RESID 4 (F): 1.024 0.057 -1.750 0.656 4.070 0.447 RESID 5 (Y): -0.879 0.083 0.567 -0.805 -0.554 0.869 RESID 6 (Q): -0.670 -0.162 -1.730 -1.004 -1.813 0.398 RESID 7 (Y): -3.905 0.221 ----- -2.422 1.225 -1.392 RESID 12 (T): ----- -0.105 -0.548 -0.424 0.357 ----- RESID 13 (C): -3.678 -0.114 -1.823 1.246 6.034 -0.183 RESID 14 (K): -0.748 -0.044 0.260 0.079 0.203 0.174 RESID 15 (K): -0.136 -0.522 -1.271 0.036 0.170 -0.357 RESID 16 (A): 0.744 -1.253 -1.097 -0.667 1.006 -1.000 RESID 17 (A): 0.196 0.186 -0.355 0.714 -0.638 0.087 RESID 18 (K): -4.280 -0.094 0.320 0.288 0.130 -0.187 RESID 19 (F): 0.698 -0.048 -0.320 -0.284 -0.054 -0.426 RESID 20 (L): 0.349 0.183 1.288 0.519 -0.658 0.040 RESID 21 (D): -0.580 0.025 1.184 0.199 -0.436 0.812 RESID 22 (E): 2.916 -0.277 0.311 0.361 -0.908 0.657 RESID 23 (Y): -1.438 -0.139 0.073 0.892 0.550 -0.201 RESID 24 (G): 2.125 ----- -0.126 1.716 ----- 0.265 RESID 25 (V): 0.718 -0.101 0.484 0.101 0.408 0.329 RESID 26 (S): -2.012 0.033 -0.030 1.637 1.341 -0.097 RESID 27 (Y): -1.197 -0.034 -3.046 0.854 0.296 0.239 RESID 28 (E): 2.871 -0.025 ----- -0.816 0.778 0.194 RESID 29 (P): ----- 0.554 1.238 -0.951 1.087 ----- RESID 30 (I): 9.468 -0.153 0.413 1.779 2.245 1.513 RESID 31 (D): 5.202 -0.508 -1.123 -1.196 0.909 0.329 RESID 32 (I): 0.284 -0.123 -2.432 -0.930 2.137 0.704 RESID 33 (V): 5.858 -0.296 -0.240 1.368 0.482 0.353 RESID 34 (Q): 1.837 -0.239 0.278 -0.073 0.297 0.385 RESID 35 (H): 0.389 0.029 -0.292 -1.403 -1.151 0.230 RESID 36 (T): -0.110 -0.327 ----- -0.080 0.953 -0.351 RESID 37 (P): ----- -0.177 -1.569 0.765 -3.054 ----- RESID 38 (T): -0.023 -0.279 -1.200 0.543 1.138 -0.005 RESID 39 (I): 0.272 -0.164 -0.145 2.101 0.496 0.100 RESID 40 (N): -2.238 -0.123 0.606 -0.297 -0.426 0.335 RESID 41 (E): 1.332 -0.138 1.127 0.218 0.595 0.169 RESID 42 (F): 0.011 0.070 1.033 1.050 0.433 0.728 RESID 43 (K): 0.472 -0.227 0.423 1.638 0.258 0.688 RESID 44 (T): 1.216 -0.207 -1.325 0.246 0.053 -0.122 RESID 45 (I): 3.693 -0.130 2.213 1.337 1.373 0.248 RESID 46 (I): 1.977 -0.366 1.023 0.933 0.134 0.773 RESID 47 (A): 2.406 -0.063 1.081 0.172 -0.036 0.447 RESID 48 (N): -0.969 -0.304 0.708 -0.118 -1.051 0.441 RESID 49 (T): -2.427 -0.015 1.038 -0.194 1.546 0.177 RESID 50 (G): 1.420 ----- -0.442 0.549 ----- 0.564 RESID 51 (V): 2.653 -0.277 -2.381 0.352 -1.473 0.002 RESID 52 (E): 1.535 -0.172 1.699 -0.722 0.323 -0.614 RESID 53 (I): -0.041 -0.499 -0.010 2.442 -0.390 -0.240 RESID 54 (N): -1.967 -0.381 1.760 -0.376 -0.930 0.155 RESID 55 (K): -0.100 -0.040 -0.423 -0.702 0.602 -0.607 RESID 56 (L): -4.072 -0.336 -0.060 0.454 0.093 0.466 RESID 57 (F): -3.417 -0.206 -0.214 -0.025 0.740 -0.521 RESID 58 (N): -1.340 -0.068 ----- -2.021 -0.957 0.012 RESID 60 (H): ----- 0.462 -0.116 -2.866 2.627 ----- RESID 61 (G): -1.631 ----- ----- -0.778 ----- -1.239 RESID 63 (K): ----- 0.009 -0.956 -0.762 -1.411 ----- RESID 64 (Y): -0.515 -0.448 2.197 -0.004 0.288 -0.399 RESID 65 (R): 2.294 -0.133 2.332 2.171 0.434 -0.434 RESID 66 (E): 2.294 -0.294 1.092 0.861 -0.071 0.973 RESID 67 (L): -1.203 -0.264 0.247 0.198 -0.329 0.063 RESID 68 (D): 3.611 0.264 0.744 -0.273 1.314 -0.064 RESID 69 (L): -2.707 -0.274 -0.739 0.075 -2.250 -0.204 RESID 70 (K): 1.357 0.338 -0.615 0.913 0.424 1.244 RESID 71 (N): -3.787 0.289 -0.253 -1.318 1.815 -0.839 RESID 72 (K): -0.039 -0.079 0.881 -0.841 1.396 0.590 RESID 73 (L): 0.102 -0.317 -0.253 1.504 -0.596 0.440 RESID 74 (Q): -3.081 0.087 -0.384 -0.859 -0.112 0.140 RESID 75 (T): -5.137 0.004 0.223 0.092 -0.026 0.001 RESID 76 (L): 2.813 -0.216 1.013 0.867 1.630 -0.551 RESID 77 (S): 4.919 -0.121 0.190 -0.163 0.308 1.111 RESID 78 (D): -0.523 -0.167 0.138 0.174 -1.086 0.112 RESID 79 (D): -0.861 -0.104 0.858 0.011 -0.199 -0.644 RESID 80 (E): 1.057 -0.372 1.522 0.678 1.241 0.077 RESID 81 (K): -0.541 -0.483 -1.210 1.207 0.993 0.806 RESID 82 (L): -1.853 -0.003 -0.054 -0.402 0.131 -0.165 RESID 83 (E): 0.398 -0.218 -0.210 0.006 -0.148 0.174 RESID 84 (L): -0.107 -0.006 0.105 0.275 0.481 -0.283 RESID 85 (L): 0.621 -0.261 -2.936 0.614 1.340 0.067 RESID 86 (S): -6.725 -0.485 0.205 0.169 1.053 -0.222 RESID 87 (S): -0.029 -0.112 0.267 -0.455 0.340 -0.087 RESID 88 (D): 0.804 -0.165 -0.559 0.375 -2.279 -0.451 RESID 89 (G): -0.053 ----- 0.961 0.956 ----- 0.632 RESID 90 (M): 0.173 -0.265 0.540 -0.067 -1.803 1.129 RESID 91 (L): 0.555 -0.011 -0.516 -0.297 1.236 0.321 RESID 92 (V): 3.537 -0.301 -0.593 0.701 -0.058 -0.028 RESID 93 (K): 6.020 -0.448 -5.215 1.545 0.919 0.192 RESID 94 (R): -7.163 ----- ----- ----- ----- -0.946 RESID 95 (P): ----- ----- -0.257 ----- ----- ----- RESID 96 (L): 2.472 -0.340 -0.941 1.319 -3.173 -0.167 RESID 97 (A): 4.296 0.430 -0.073 -1.224 -2.148 -0.183 RESID 98 (V): -4.568 0.116 0.347 -0.534 -0.476 0.168 RESID 99 (M): 3.253 -0.529 ----- 2.595 -4.668 -0.131 RESID 100 (G): ----- ----- -0.983 1.750 ----- ----- RESID 101 (D): 6.877 -0.497 -0.503 -0.257 -1.363 -0.190 RESID 102 (K): 1.051 -0.222 0.085 -0.177 1.035 0.362 RESID 103 (I): -2.451 0.621 0.008 -1.270 -0.254 -0.062 RESID 104 (T): -2.401 -0.136 1.009 -0.147 0.584 0.085 RESID 105 (L): -3.624 0.379 0.737 -1.528 0.776 0.329 RESID 106 (G): -4.548 ----- -1.716 0.042 ----- -0.318 RESID 107 (F): ----- 0.064 ----- -0.028 2.898 ----- RESID 108 (K): 1.133 -0.293 ----- 0.447 2.705 0.146 RESID 109 (E): ----- -0.323 0.536 0.917 0.073 ----- RESID 110 (D): -2.640 -0.157 0.295 -0.785 -1.128 0.242 RESID 111 (Q): 2.483 0.069 0.777 0.179 0.918 -1.374 RESID 112 (Y): 4.799 -0.340 0.410 2.539 -0.945 0.295 RESID 113 (K): -0.597 -0.291 0.213 1.403 0.753 0.404 RESID 114 (E): -3.044 -0.396 -0.399 0.032 0.232 -0.328 RESID 115 (T): -1.550 -0.477 -0.871 1.150 -0.214 -0.093 RESID 116 (W): -3.677 0.764 -0.078 -3.048 1.545 0.211 RESID 117 (L): 0.786 0.116 -0.744 -0.030 -2.270 -0.441 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 101 Average Difference: -0.105 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 114 Average Difference: 0.098 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 101 Average Difference: 0.108 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 108 Average Difference: -0.183 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 102 Average Difference: -0.258 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 101 Average Difference: -0.069 +/- 0.524 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 122.293 2.055 RESID 2 (I): HA 3.576 3.576 3.950 -0.374 RESID 2 (I): C 175.884 175.884 175.932 -0.048 RESID 2 (I): CA 62.790 62.790 62.071 0.719 RESID 2 (I): CB 40.400 40.400 36.925 3.475 RESID 2 (I): H 7.539 7.539 8.174 -0.635 RESID 3 (K): N 128.600 128.600 128.379 0.221 RESID 3 (K): HA 4.335 4.335 4.084 0.251 RESID 3 (K): C 173.322 173.322 175.811 -2.489 RESID 3 (K): CA 56.630 56.630 54.812 1.818 RESID 3 (K): CB 32.800 32.800 30.417 2.383 RESID 3 (K): H 8.524 8.524 8.493 0.031 RESID 4 (F): N 128.560 128.560 127.705 0.855 RESID 4 (F): HA 4.835 4.835 4.755 0.080 RESID 4 (F): C 172.546 172.546 173.971 -1.425 RESID 4 (F): CA 56.570 56.570 55.860 0.710 RESID 4 (F): CB 42.600 42.600 38.867 3.733 RESID 4 (F): H 8.412 8.412 8.015 0.397 RESID 5 (Y): N 125.785 125.785 127.345 -1.560 RESID 5 (Y): HA 5.126 5.126 5.294 -0.168 RESID 5 (Y): C 175.852 175.852 175.263 0.589 RESID 5 (Y): CA 57.980 57.980 58.080 -0.100 RESID 5 (Y): CB 38.550 38.550 39.188 -0.638 RESID 5 (Y): H 9.313 9.313 8.359 0.954 RESID 6 (Q): N 117.436 117.436 119.336 -1.900 RESID 6 (Q): HA 4.622 4.622 4.794 -0.172 RESID 6 (Q): C 171.951 171.951 173.472 -1.521 RESID 6 (Q): CA 53.430 53.430 53.556 -0.126 RESID 6 (Q): CB 30.490 30.490 32.508 -2.018 RESID 6 (Q): H 9.110 9.110 8.517 0.593 RESID 7 (Y): N 116.309 116.309 120.877 -4.568 RESID 7 (Y): HA 4.953 4.953 5.109 -0.156 RESID 7 (Y): CA 56.130 56.130 58.508 -2.378 RESID 7 (Y): CB 42.860 42.860 40.255 2.606 RESID 7 (Y): H 7.075 7.075 8.500 -1.425 RESID 12 (T): HA 3.868 3.868 3.931 -0.063 RESID 12 (T): C 176.203 176.203 176.325 -0.122 RESID 12 (T): CA 65.930 65.930 66.315 -0.385 RESID 12 (T): CB 68.630 68.630 68.781 -0.151 RESID 13 (C): N 116.721 116.721 119.937 -3.216 RESID 13 (C): HA 4.231 4.231 4.320 -0.089 RESID 13 (C): C 174.938 174.938 176.216 -1.278 RESID 13 (C): CA 63.790 63.790 63.416 0.374 RESID 13 (C): CB 33.590 33.590 27.496 6.094 RESID 13 (C): H 8.441 8.441 7.787 0.654 RESID 14 (K): N 119.429 119.429 119.300 0.129 RESID 14 (K): HA 4.037 4.037 4.104 -0.067 RESID 14 (K): C 179.370 179.370 178.822 0.548 RESID 14 (K): CA 59.150 59.150 59.071 0.079 RESID 14 (K): CB 32.270 32.270 31.784 0.486 RESID 14 (K): H 7.805 7.805 8.213 -0.408 RESID 15 (K): N 119.379 119.379 119.443 -0.064 RESID 15 (K): HA 3.677 3.677 4.049 -0.372 RESID 15 (K): C 177.999 177.999 178.902 -0.903 RESID 15 (K): CA 59.270 59.270 58.452 0.818 RESID 15 (K): CB 32.630 32.630 31.637 0.994 RESID 15 (K): H 7.612 7.612 8.053 -0.441 RESID 16 (A): N 122.940 122.940 121.629 1.311 RESID 16 (A): HA 2.906 2.906 4.448 -1.542 RESID 16 (A): C 177.999 177.999 179.333 -1.334 RESID 16 (A): CA 54.370 54.370 55.190 -0.820 RESID 16 (A): CB 19.270 19.270 18.413 0.857 RESID 16 (A): H 7.346 7.346 8.126 -0.780 RESID 17 (A): N 120.093 120.093 120.103 -0.010 RESID 17 (A): HA 2.965 2.965 3.142 -0.177 RESID 17 (A): C 178.466 178.466 179.226 -0.760 RESID 17 (A): CA 54.870 54.870 54.516 0.354 RESID 17 (A): CB 17.270 17.270 18.102 -0.832 RESID 17 (A): H 7.959 7.959 7.937 0.022 RESID 18 (K): N 115.894 115.894 120.264 -4.370 RESID 18 (K): HA 3.965 3.965 4.012 -0.047 RESID 18 (K): C 178.647 178.647 178.356 0.291 RESID 18 (K): CA 58.910 58.910 58.815 0.096 RESID 18 (K): CB 32.180 32.180 32.108 0.071 RESID 18 (K): H 7.565 7.565 7.749 -0.184 RESID 19 (F): N 120.854 120.854 119.729 1.125 RESID 19 (F): HA 4.239 4.239 4.298 -0.059 RESID 19 (F): C 176.925 176.925 177.604 -0.679 RESID 19 (F): CA 61.730 61.730 61.603 0.127 RESID 19 (F): CB 39.140 39.140 39.305 -0.165 RESID 19 (F): H 7.496 7.496 7.873 -0.377 RESID 20 (L): N 118.913 118.913 118.659 0.254 RESID 20 (L): HA 3.898 3.898 3.572 0.326 RESID 20 (L): C 179.657 179.657 178.378 1.279 RESID 20 (L): CA 58.330 58.330 57.832 0.498 RESID 20 (L): CB 40.460 40.460 40.935 -0.475 RESID 20 (L): H 8.012 8.012 7.861 0.151 RESID 21 (D): N 118.448 118.448 118.245 0.203 RESID 21 (D): HA 4.456 4.456 4.325 0.131 RESID 21 (D): C 180.358 180.358 178.627 1.731 RESID 21 (D): CA 57.680 57.680 56.994 0.686 RESID 21 (D): CB 40.520 40.520 40.912 -0.392 RESID 21 (D): H 8.814 8.814 7.837 0.977 RESID 22 (E): N 122.661 122.661 119.511 3.150 RESID 22 (E): HA 3.742 3.742 4.036 -0.294 RESID 22 (E): C 178.371 178.371 178.246 0.125 RESID 22 (E): CA 59.240 59.240 58.641 0.599 RESID 22 (E): CB 28.780 28.780 29.448 -0.668 RESID 22 (E): H 8.544 8.544 7.889 0.655 RESID 23 (Y): N 114.768 114.768 116.269 -1.501 RESID 23 (Y): HA 4.250 4.250 4.388 -0.138 RESID 23 (Y): C 175.724 175.724 176.003 -0.279 RESID 23 (Y): CA 59.070 59.070 58.735 0.335 RESID 23 (Y): CB 39.020 39.020 38.714 0.306 RESID 23 (Y): H 7.522 7.522 7.672 -0.150 RESID 24 (G): N 110.449 110.449 107.649 2.800 RESID 24 (G): C 174.534 174.534 174.704 -0.170 RESID 24 (G): CA 47.120 47.120 45.297 1.823 RESID 24 (G): H 7.792 7.792 7.375 0.417 RESID 25 (V): N 122.714 122.714 119.978 2.736 RESID 25 (V): HA 3.959 3.959 3.975 -0.016 RESID 25 (V): C 176.266 176.266 176.063 0.203 RESID 25 (V): CA 62.000 62.000 62.443 -0.443 RESID 25 (V): CB 32.480 32.480 31.445 1.035 RESID 25 (V): H 8.393 8.393 8.073 0.320 RESID 26 (S): N 123.498 123.498 124.577 -1.079 RESID 26 (S): HA 4.351 4.351 4.389 -0.038 RESID 26 (S): C 173.513 173.513 173.548 -0.035 RESID 26 (S): CA 59.040 59.040 58.532 0.508 RESID 26 (S): CB 63.530 63.530 61.680 1.850 RESID 26 (S): H 8.559 8.559 8.613 -0.054 RESID 27 (Y): N 119.756 119.756 122.197 -2.441 RESID 27 (Y): HA 4.983 4.983 5.083 -0.100 RESID 27 (Y): C 172.355 172.355 174.879 -2.524 RESID 27 (Y): CA 55.750 55.750 54.436 1.314 RESID 27 (Y): CB 40.730 40.730 40.856 -0.126 RESID 27 (Y): H 7.838 7.838 7.883 -0.045 RESID 28 (E): N 123.126 123.126 120.506 2.620 RESID 28 (E): HA 4.728 4.728 4.678 0.050 RESID 28 (E): CA 51.420 51.420 52.220 -0.800 RESID 28 (E): CB 31.790 31.790 31.140 0.650 RESID 28 (E): H 9.006 9.006 8.872 0.134 RESID 29 (P): HA 5.619 5.619 4.876 0.743 RESID 29 (P): C 177.276 177.276 175.982 1.294 RESID 29 (P): CA 61.820 61.820 62.808 -0.988 RESID 29 (P): CB 31.890 31.890 30.772 1.118 RESID 30 (I): N 127.043 127.043 118.996 8.047 RESID 30 (I): HA 4.104 4.104 4.305 -0.201 RESID 30 (I): C 174.948 174.948 174.293 0.655 RESID 30 (I): CA 60.360 60.360 58.796 1.564 RESID 30 (I): CB 42.210 42.210 40.388 1.822 RESID 30 (I): H 9.148 9.148 8.031 1.117 RESID 31 (D): N 128.946 128.946 124.116 4.830 RESID 31 (D): HA 4.892 4.892 5.404 -0.512 RESID 31 (D): C 176.373 176.373 177.165 -0.792 RESID 31 (D): CA 54.600 54.600 55.902 -1.302 RESID 31 (D): CB 42.920 42.920 42.230 0.690 RESID 31 (D): H 9.092 9.092 8.896 0.196 RESID 32 (I): N 127.576 127.576 126.013 1.563 RESID 32 (I): HA 4.092 4.092 4.207 -0.115 RESID 32 (I): C 174.013 174.013 176.444 -2.431 RESID 32 (I): CA 62.520 62.520 63.346 -0.826 RESID 32 (I): CB 40.750 40.750 38.739 2.011 RESID 32 (I): H 9.362 9.362 8.885 0.477 RESID 33 (V): N 123.498 123.498 118.461 5.037 RESID 33 (V): HA 3.643 3.643 3.891 -0.248 RESID 33 (V): C 176.819 176.819 177.757 -0.938 RESID 33 (V): CA 65.050 65.050 63.622 1.428 RESID 33 (V): CB 31.970 31.970 31.153 0.817 RESID 33 (V): H 8.445 8.445 8.004 0.441 RESID 34 (Q): N 119.897 119.897 119.023 0.874 RESID 34 (Q): HA 3.953 3.953 4.073 -0.120 RESID 34 (Q): C 176.734 176.734 176.162 0.572 RESID 34 (Q): CA 57.540 57.540 57.933 -0.393 RESID 34 (Q): CB 29.860 29.860 29.104 0.756 RESID 34 (Q): H 8.650 8.650 8.379 0.271 RESID 35 (H): N 118.090 118.090 117.113 0.977 RESID 35 (H): HA 4.964 4.964 4.911 0.053 RESID 35 (H): C 173.758 173.758 173.924 -0.166 RESID 35 (H): CA 53.660 53.660 54.507 -0.847 RESID 35 (H): CB 29.190 29.190 30.492 -1.302 RESID 35 (H): H 8.178 8.178 7.781 0.397 RESID 36 (T): N 118.794 118.794 119.330 -0.536 RESID 36 (T): HA 4.142 4.142 4.643 -0.501 RESID 36 (T): CA 62.080 62.080 61.429 0.651 RESID 36 (T): CB 70.180 70.180 68.431 1.749 RESID 36 (T): H 7.468 7.468 7.713 -0.245 RESID 37 (P): HA 4.275 4.275 4.341 -0.066 RESID 37 (P): C 174.970 174.970 176.687 -1.717 RESID 37 (P): CA 62.970 62.970 62.609 0.361 RESID 37 (P): CB 29.430 29.430 31.889 -2.459 RESID 38 (T): N 111.512 111.512 113.144 -1.632 RESID 38 (T): HA 4.298 4.298 4.386 -0.088 RESID 38 (T): C 175.756 175.756 176.444 -0.688 RESID 38 (T): CA 60.700 60.700 61.584 -0.884 RESID 38 (T): CB 71.560 71.560 70.148 1.412 RESID 38 (T): H 8.220 8.220 8.360 -0.140 RESID 39 (I): N 119.950 119.950 121.334 -1.384 RESID 39 (I): HA 3.677 3.677 3.881 -0.204 RESID 39 (I): C 177.871 177.871 177.921 -0.050 RESID 39 (I): CA 67.100 67.100 65.397 1.703 RESID 39 (I): CB 38.140 38.140 37.645 0.495 RESID 39 (I): H 8.763 8.763 8.681 0.082 RESID 40 (N): N 116.189 116.189 117.874 -1.685 RESID 40 (N): HA 4.349 4.349 4.428 -0.079 RESID 40 (N): C 178.445 178.445 177.720 0.725 RESID 40 (N): CA 56.330 56.330 56.563 -0.233 RESID 40 (N): CB 37.940 37.940 37.677 0.263 RESID 40 (N): H 8.180 8.180 8.583 -0.403 RESID 41 (E): N 121.970 121.970 120.912 1.058 RESID 41 (E): HA 3.915 3.915 4.032 -0.117 RESID 41 (E): C 180.093 180.093 179.069 1.024 RESID 41 (E): CA 59.590 59.590 59.282 0.308 RESID 41 (E): CB 29.750 29.750 29.483 0.267 RESID 41 (E): H 7.782 7.782 7.696 0.086 RESID 42 (F): N 118.929 118.929 119.196 -0.267 RESID 42 (F): HA 4.170 4.170 4.110 0.060 RESID 42 (F): C 178.488 178.488 177.377 1.111 RESID 42 (F): CA 63.020 63.020 62.078 0.942 RESID 42 (F): CB 39.230 39.230 38.926 0.304 RESID 42 (F): H 8.776 8.776 8.356 0.420 RESID 43 (K): N 118.820 118.820 118.231 0.589 RESID 43 (K): HA 3.795 3.795 4.037 -0.242 RESID 43 (K): C 179.816 179.816 179.316 0.500 RESID 43 (K): CA 61.150 61.150 59.416 1.734 RESID 43 (K): CB 32.240 32.240 31.867 0.373 RESID 43 (K): H 8.775 8.775 8.175 0.600 RESID 44 (T): N 118.754 118.754 117.869 0.885 RESID 44 (T): HA 3.894 3.894 4.030 -0.136 RESID 44 (T): C 175.214 175.214 176.465 -1.251 RESID 44 (T): CA 66.900 66.900 66.884 0.016 RESID 44 (T): CB 68.920 68.920 68.886 0.034 RESID 44 (T): H 7.959 7.959 7.969 -0.010 RESID 45 (I): N 122.671 122.671 119.689 2.982 RESID 45 (I): HA 3.807 3.807 3.811 -0.004 RESID 45 (I): C 180.273 180.273 177.738 2.535 RESID 45 (I): CA 66.050 66.050 64.911 1.139 RESID 45 (I): CB 38.750 38.750 37.463 1.287 RESID 45 (I): H 8.100 8.100 7.794 0.306 RESID 46 (I): N 123.392 123.392 120.924 2.468 RESID 46 (I): HA 3.525 3.525 3.964 -0.439 RESID 46 (I): C 178.509 178.509 178.496 0.013 RESID 46 (I): CA 65.810 65.810 64.610 1.200 RESID 46 (I): CB 38.110 38.110 37.887 0.223 RESID 46 (I): H 8.778 8.778 8.039 0.739 RESID 47 (A): N 123.336 123.336 122.666 0.670 RESID 47 (A): HA 4.048 4.048 4.059 -0.011 RESID 47 (A): C 180.114 180.114 178.837 1.277 RESID 47 (A): CA 54.900 54.900 54.915 -0.015 RESID 47 (A): CB 18.330 18.330 18.375 -0.045 RESID 47 (A): H 8.232 8.232 7.768 0.464 RESID 48 (N): N 114.090 114.090 115.964 -1.874 RESID 48 (N): HA 4.490 4.490 4.645 -0.155 RESID 48 (N): C 177.776 177.776 178.343 -0.567 RESID 48 (N): CA 55.070 55.070 55.661 -0.591 RESID 48 (N): CB 38.670 38.670 39.225 -0.555 RESID 48 (N): H 8.464 8.464 8.103 0.361 RESID 49 (T): N 106.742 106.742 109.890 -3.148 RESID 49 (T): HA 4.471 4.471 4.491 -0.020 RESID 49 (T): C 176.968 176.968 175.887 1.081 RESID 49 (T): CA 62.550 62.550 63.474 -0.923 RESID 49 (T): CB 72.150 72.150 70.247 1.903 RESID 49 (T): H 8.035 8.035 8.086 -0.051 RESID 50 (G): N 112.246 112.246 111.675 0.571 RESID 50 (G): C 174.055 174.055 174.289 -0.234 RESID 50 (G): CA 45.940 45.940 45.210 0.730 RESID 50 (G): H 8.323 8.323 7.820 0.503 RESID 51 (V): N 121.212 121.212 118.811 2.401 RESID 51 (V): HA 3.875 3.875 4.217 -0.342 RESID 51 (V): C 173.120 173.120 175.450 -2.330 RESID 51 (V): CA 61.380 61.380 60.891 0.489 RESID 51 (V): CB 31.890 31.890 33.449 -1.559 RESID 51 (V): H 7.429 7.429 7.452 -0.023 RESID 52 (E): N 126.158 126.158 126.114 0.044 RESID 52 (E): HA 4.109 4.109 4.274 -0.165 RESID 52 (E): C 178.190 178.190 176.425 1.765 RESID 52 (E): CA 56.240 56.240 56.333 -0.093 RESID 52 (E): CB 30.190 30.190 30.195 -0.005 RESID 52 (E): H 7.881 7.881 8.532 -0.651 RESID 53 (I): N 125.807 125.807 126.394 -0.587 RESID 53 (I): HA 3.424 3.424 3.935 -0.511 RESID 53 (I): C 177.425 177.425 177.141 0.284 RESID 53 (I): CA 65.780 65.780 63.286 2.494 RESID 53 (I): CB 37.960 37.960 38.005 -0.045 RESID 53 (I): H 8.430 8.430 8.920 -0.490 RESID 54 (N): N 116.588 116.588 119.083 -2.495 RESID 54 (N): HA 4.456 4.456 4.707 -0.251 RESID 54 (N): C 178.807 178.807 176.796 2.011 RESID 54 (N): CA 55.770 55.770 56.547 -0.777 RESID 54 (N): CB 37.140 37.140 38.423 -1.283 RESID 54 (N): H 8.585 8.585 8.645 -0.060 RESID 55 (K): N 117.013 117.013 117.423 -0.410 RESID 55 (K): HA 4.102 4.102 4.127 -0.025 RESID 55 (K): C 176.819 176.819 176.694 0.125 RESID 55 (K): CA 57.560 57.560 58.090 -0.530 RESID 55 (K): CB 32.180 32.180 31.478 0.702 RESID 55 (K): H 7.661 7.661 7.948 -0.287 RESID 56 (L): N 114.768 114.768 118.704 -3.936 RESID 56 (L): HA 3.927 3.927 4.306 -0.379 RESID 56 (L): C 176.702 176.702 176.541 0.161 RESID 56 (L): CA 55.920 55.920 55.131 0.789 RESID 56 (L): CB 42.020 42.020 41.962 0.059 RESID 56 (L): H 7.690 7.690 7.227 0.463 RESID 57 (F): N 114.558 114.558 118.160 -3.602 RESID 57 (F): HA 4.448 4.448 4.773 -0.325 RESID 57 (F): C 176.319 176.319 175.902 0.417 RESID 57 (F): CA 58.470 58.470 58.212 0.258 RESID 57 (F): CB 40.700 40.700 40.249 0.451 RESID 57 (F): H 7.032 7.032 7.639 -0.607 RESID 58 (N): N 118.674 118.674 120.719 -2.045 RESID 58 (N): HA 4.486 4.486 4.539 -0.053 RESID 58 (N): CA 51.540 51.540 53.736 -2.196 RESID 58 (N): CB 36.910 36.910 38.921 -2.011 RESID 58 (N): H 8.659 8.659 8.430 0.229 RESID 60 (H): HA 4.562 4.562 4.622 -0.060 RESID 60 (H): C 176.309 176.309 176.311 -0.002 RESID 60 (H): CA 55.920 55.920 55.991 -0.071 RESID 60 (H): CB 30.890 30.890 30.552 0.338 RESID 61 (G): N 106.925 106.925 108.048 -1.123 RESID 61 (G): CA 45.180 45.180 45.474 -0.294 RESID 61 (G): H 7.284 7.284 8.839 -1.555 RESID 63 (K): HA 4.048 4.048 4.071 -0.023 RESID 63 (K): C 177.435 177.435 179.249 -1.814 RESID 63 (K): CA 58.300 58.300 59.237 -0.937 RESID 63 (K): CB 31.160 31.160 32.448 -1.288 RESID 64 (Y): N 119.737 119.737 121.066 -1.329 RESID 64 (Y): HA 3.656 3.656 4.119 -0.463 RESID 64 (Y): C 178.339 178.339 175.934 2.405 RESID 64 (Y): CA 61.610 61.610 61.688 -0.078 RESID 64 (Y): CB 38.900 38.900 38.837 0.064 RESID 64 (Y): H 7.644 7.644 8.492 -0.848 RESID 65 (R): N 118.236 118.236 114.828 3.408 RESID 65 (R): HA 4.210 4.210 4.430 -0.220 RESID 65 (R): C 179.816 179.816 177.485 2.331 RESID 65 (R): CA 59.090 59.090 56.179 2.911 RESID 65 (R): CB 30.160 30.160 29.994 0.166 RESID 65 (R): H 7.358 7.358 7.890 -0.532 RESID 66 (E): N 123.063 123.063 120.957 2.106 RESID 66 (E): HA 3.917 3.917 4.226 -0.309 RESID 66 (E): C 178.626 178.626 177.659 0.967 RESID 66 (E): CA 59.450 59.450 58.627 0.823 RESID 66 (E): CB 29.690 29.690 29.720 -0.030 RESID 66 (E): H 8.789 8.789 8.017 0.772 RESID 67 (L): N 115.817 115.817 117.899 -2.082 RESID 67 (L): HA 4.130 4.130 4.250 -0.120 RESID 67 (L): C 176.171 176.171 176.602 -0.431 RESID 67 (L): CA 54.750 54.750 55.051 -0.301 RESID 67 (L): CB 42.020 42.020 42.383 -0.363 RESID 67 (L): H 7.907 7.907 7.477 0.430 RESID 68 (D): N 118.063 118.063 117.209 0.854 RESID 68 (D): HA 4.414 4.414 4.298 0.117 RESID 68 (D): C 177.521 177.521 176.336 1.185 RESID 68 (D): CA 54.400 54.400 54.547 -0.147 RESID 68 (D): CB 39.640 39.640 39.447 0.193 RESID 68 (D): H 7.878 7.878 8.017 -0.139 RESID 69 (L): N 115.724 115.724 118.956 -3.232 RESID 69 (L): HA 3.439 3.439 3.804 -0.365 RESID 69 (L): C 177.584 177.584 177.973 -0.389 RESID 69 (L): CA 57.480 57.480 57.300 0.180 RESID 69 (L): CB 38.700 38.700 41.419 -2.719 RESID 69 (L): H 7.285 7.285 7.550 -0.265 RESID 70 (K): N 119.751 119.751 118.406 1.345 RESID 70 (K): HA 3.961 3.961 3.528 0.433 RESID 70 (K): C 177.903 177.903 178.296 -0.393 RESID 70 (K): CA 59.480 59.480 58.790 0.690 RESID 70 (K): CB 31.980 31.980 31.485 0.495 RESID 70 (K): H 8.601 8.601 7.352 1.249 RESID 71 (N): N 113.386 113.386 116.059 -2.673 RESID 71 (N): HA 4.726 4.726 4.381 0.345 RESID 71 (N): C 176.808 176.808 176.476 0.332 RESID 71 (N): CA 54.370 54.370 55.772 -1.402 RESID 71 (N): CB 39.960 39.960 38.330 1.630 RESID 71 (N): H 6.965 6.965 7.729 -0.764 RESID 72 (K): N 118.475 118.475 117.654 0.821 RESID 72 (K): HA 4.149 4.149 4.133 0.016 RESID 72 (K): C 178.849 178.849 178.442 0.407 RESID 72 (K): CA 57.920 57.920 58.528 -0.608 RESID 72 (K): CB 34.030 34.030 32.431 1.599 RESID 72 (K): H 8.113 8.113 7.477 0.636 RESID 73 (L): N 120.458 120.458 119.934 0.524 RESID 73 (L): HA 3.599 3.599 3.955 -0.356 RESID 73 (L): C 178.126 178.126 178.028 0.098 RESID 73 (L): CA 58.830 58.830 57.084 1.746 RESID 73 (L): CB 40.900 40.900 41.693 -0.793 RESID 73 (L): H 8.549 8.549 8.147 0.402 RESID 74 (Q): N 112.719 112.719 114.247 -1.528 RESID 74 (Q): HA 4.178 4.178 4.142 0.036 RESID 74 (Q): C 176.883 176.883 177.216 -0.333 RESID 74 (Q): CA 57.250 57.250 57.834 -0.584 RESID 74 (Q): CB 28.430 28.430 28.354 0.076 RESID 74 (Q): H 7.918 7.918 7.657 0.261 RESID 75 (T): N 108.336 108.336 113.431 -5.095 RESID 75 (T): HA 4.410 4.410 4.427 -0.017 RESID 75 (T): C 174.619 174.619 174.562 0.057 RESID 75 (T): CA 61.760 61.760 61.915 -0.155 RESID 75 (T): CB 69.950 69.950 69.974 -0.024 RESID 75 (T): H 7.620 7.620 7.602 0.018 RESID 76 (L): N 122.754 122.754 121.759 0.995 RESID 76 (L): HA 4.488 4.488 4.713 -0.225 RESID 76 (L): C 177.234 177.234 176.118 1.116 RESID 76 (L): CA 54.190 54.190 54.169 0.021 RESID 76 (L): CB 44.040 44.040 41.945 2.095 RESID 76 (L): H 7.191 7.191 7.663 -0.472 RESID 77 (S): N 119.431 119.431 113.293 6.138 RESID 77 (S): HA 4.465 4.465 4.634 -0.169 RESID 77 (S): C 175.320 175.320 175.111 0.209 RESID 77 (S): CA 57.360 57.360 57.812 -0.452 RESID 77 (S): CB 65.080 65.080 64.694 0.386 RESID 77 (S): H 9.367 9.367 8.181 1.186 RESID 78 (D): N 122.766 122.766 122.451 0.315 RESID 78 (D): HA 4.195 4.195 4.359 -0.164 RESID 78 (D): C 178.211 178.211 177.942 0.269 RESID 78 (D): CA 58.470 58.470 57.763 0.707 RESID 78 (D): CB 39.460 39.460 40.730 -1.270 RESID 78 (D): H 9.055 9.055 8.874 0.181 RESID 79 (D): N 117.917 117.917 120.208 -2.291 RESID 79 (D): HA 4.275 4.275 4.356 -0.081 RESID 79 (D): C 179.179 179.179 177.944 1.235 RESID 79 (D): CA 58.000 58.000 57.488 0.512 RESID 79 (D): CB 40.310 40.310 40.902 -0.592 RESID 79 (D): H 8.245 8.245 8.553 -0.308 RESID 80 (E): N 120.229 120.229 119.290 0.939 RESID 80 (E): HA 3.917 3.917 4.063 -0.146 RESID 80 (E): C 180.369 180.369 179.046 1.323 RESID 80 (E): CA 59.300 59.300 58.947 0.353 RESID 80 (E): CB 30.920 30.920 29.488 1.432 RESID 80 (E): H 7.732 7.732 7.803 -0.071 RESID 81 (K): N 120.163 120.163 119.812 0.351 RESID 81 (K): HA 3.846 3.846 4.309 -0.463 RESID 81 (K): C 177.956 177.956 179.264 -1.308 RESID 81 (K): CA 60.940 60.940 59.599 1.341 RESID 81 (K): CB 33.620 33.620 32.501 1.119 RESID 81 (K): H 8.340 8.340 7.523 0.817 RESID 82 (L): N 117.478 117.478 119.617 -2.139 RESID 82 (L): HA 3.673 3.673 3.649 0.024 RESID 82 (L): C 178.870 178.870 178.840 0.030 RESID 82 (L): CA 57.770 57.770 57.769 0.001 RESID 82 (L): CB 41.750 41.750 41.560 0.190 RESID 82 (L): H 8.161 8.161 7.710 0.451 RESID 83 (E): N 119.824 119.824 119.085 0.739 RESID 83 (E): HA 3.740 3.740 3.953 -0.213 RESID 83 (E): C 179.009 179.009 179.307 -0.298 RESID 83 (E): CA 59.480 59.480 59.471 0.009 RESID 83 (E): CB 29.340 29.340 29.483 -0.143 RESID 83 (E): H 7.999 7.999 7.743 0.256 RESID 84 (L): N 119.684 119.684 120.016 -0.332 RESID 84 (L): HA 3.942 3.942 3.965 -0.023 RESID 84 (L): C 179.264 179.264 179.049 0.215 RESID 84 (L): CA 58.090 58.090 58.051 0.039 RESID 84 (L): CB 42.310 42.310 41.915 0.395 RESID 84 (L): H 7.470 7.470 7.934 -0.464 RESID 85 (L): N 119.086 119.086 118.346 0.740 RESID 85 (L): HA 3.384 3.384 3.709 -0.325 RESID 85 (L): C 176.064 176.064 179.052 -2.988 RESID 85 (L): CA 57.860 57.860 57.128 0.732 RESID 85 (L): CB 42.360 42.360 40.901 1.459 RESID 85 (L): H 7.726 7.726 7.631 0.095 RESID 86 (S): N 105.708 105.708 113.331 -7.623 RESID 86 (S): HA 4.283 4.283 4.579 -0.296 RESID 86 (S): C 176.351 176.351 176.086 0.265 RESID 86 (S): CA 60.380 60.380 60.587 -0.207 RESID 86 (S): CB 64.400 64.400 63.318 1.083 RESID 86 (S): H 7.617 7.617 7.767 -0.150 RESID 87 (S): N 115.392 115.392 116.876 -1.484 RESID 87 (S): HA 4.345 4.345 4.384 -0.039 RESID 87 (S): C 174.534 174.534 174.716 -0.182 RESID 87 (S): CA 59.820 59.820 60.794 -0.974 RESID 87 (S): CB 64.340 64.340 63.848 0.492 RESID 87 (S): H 7.644 7.644 7.829 -0.185 RESID 88 (D): N 120.295 120.295 120.150 0.145 RESID 88 (D): HA 4.604 4.604 4.806 -0.202 RESID 88 (D): C 175.618 175.618 176.054 -0.436 RESID 88 (D): CA 54.010 54.010 53.929 0.081 RESID 88 (D): CB 41.020 41.020 43.077 -2.057 RESID 88 (D): H 7.104 7.104 7.680 -0.576 RESID 89 (G): N 111.841 111.841 110.769 1.072 RESID 89 (G): C 176.171 176.171 174.873 1.298 RESID 89 (G): CA 47.680 47.680 46.967 0.713 RESID 89 (G): H 9.325 9.325 8.615 0.710 RESID 90 (M): N 117.877 117.877 117.365 0.512 RESID 90 (M): HA 4.075 4.075 4.350 -0.275 RESID 90 (M): C 178.456 178.456 178.148 0.308 RESID 90 (M): CA 56.400 56.400 56.316 0.084 RESID 90 (M): CB 30.540 30.540 31.989 -1.449 RESID 90 (M): H 8.593 8.593 7.908 0.685 RESID 91 (L): N 118.027 118.027 119.264 -1.237 RESID 91 (L): HA 4.279 4.279 4.197 0.082 RESID 91 (L): C 176.298 176.298 176.666 -0.368 RESID 91 (L): CA 55.460 55.460 56.537 -1.077 RESID 91 (L): CB 43.130 43.130 42.102 1.028 RESID 91 (L): H 8.224 8.224 7.274 0.950 RESID 92 (V): N 120.960 120.960 116.988 3.972 RESID 92 (V): HA 4.001 4.001 4.184 -0.183 RESID 92 (V): C 175.990 175.990 176.326 -0.336 RESID 92 (V): CA 61.150 61.150 62.288 -1.138 RESID 92 (V): CB 32.270 32.270 32.420 -0.150 RESID 92 (V): H 7.093 7.093 7.103 -0.010 RESID 93 (K): N 130.687 130.687 126.144 4.543 RESID 93 (K): HA 3.706 3.706 4.155 -0.449 RESID 93 (K): C 171.855 171.855 177.010 -5.155 RESID 93 (K): CA 57.920 57.920 56.730 1.190 RESID 93 (K): CB 32.800 32.800 31.561 1.239 RESID 93 (K): H 8.442 8.442 8.179 0.263 RESID 94 (R): N 115.791 115.791 124.777 -8.986 RESID 94 (R): H 7.676 7.676 8.373 -0.697 RESID 95 (P): C 175.108 175.108 175.495 -0.387 RESID 96 (L): N 128.494 128.494 125.786 2.708 RESID 96 (L): HA 4.981 4.981 5.257 -0.276 RESID 96 (L): C 173.216 173.216 174.260 -1.044 RESID 96 (L): CA 54.870 54.870 53.791 1.079 RESID 96 (L): CB 43.660 43.660 47.036 -3.376 RESID 96 (L): H 8.246 8.246 8.624 -0.378 RESID 97 (A): N 131.035 131.035 125.541 5.494 RESID 97 (A): HA 5.870 5.870 5.395 0.475 RESID 97 (A): C 174.938 174.938 174.818 0.120 RESID 97 (A): CA 49.850 49.850 51.489 -1.639 RESID 97 (A): CB 20.070 20.070 22.381 -2.311 RESID 97 (A): H 8.839 8.839 9.033 -0.194 RESID 98 (V): N 119.830 119.830 124.826 -4.996 RESID 98 (V): HA 5.556 5.556 5.286 0.270 RESID 98 (V): C 173.896 173.896 173.523 0.373 RESID 98 (V): CA 59.270 59.270 60.539 -1.269 RESID 98 (V): CB 35.970 35.970 36.531 -0.561 RESID 98 (V): H 8.824 8.824 8.732 0.092 RESID 99 (M): N 127.537 127.537 124.932 2.605 RESID 99 (M): HA 4.430 4.430 5.044 -0.614 RESID 99 (M): CA 56.710 56.710 53.603 3.107 RESID 99 (M): CB 31.050 31.050 36.303 -5.253 RESID 99 (M): H 8.873 8.873 8.881 -0.008 RESID 100 (G): C 173.024 173.024 174.661 -1.637 RESID 100 (G): CA 47.970 47.970 46.996 0.974 RESID 101 (D): N 124.308 124.308 116.703 7.605 RESID 101 (D): HA 4.199 4.199 4.874 -0.675 RESID 101 (D): C 175.172 175.172 176.320 -1.148 RESID 101 (D): CA 53.310 53.310 53.978 -0.668 RESID 101 (D): CB 40.170 40.170 41.573 -1.403 RESID 101 (D): H 8.257 8.257 8.617 -0.360 RESID 102 (K): N 121.002 121.002 119.992 1.010 RESID 102 (K): HA 4.406 4.406 4.551 -0.145 RESID 102 (K): C 174.257 174.257 174.359 -0.102 RESID 102 (K): CA 55.370 55.370 55.373 -0.003 RESID 102 (K): CB 36.230 36.230 33.845 2.385 RESID 102 (K): H 8.108 8.108 7.930 0.178 RESID 103 (I): N 118.488 118.488 121.657 -3.169 RESID 103 (I): HA 5.859 5.859 5.105 0.754 RESID 103 (I): C 173.652 173.652 173.772 -0.120 RESID 103 (I): CA 58.620 58.620 59.941 -1.321 RESID 103 (I): CB 42.250 42.250 42.136 0.114 RESID 103 (I): H 8.038 8.038 8.177 -0.139 RESID 104 (T): N 115.441 115.441 118.744 -3.303 RESID 104 (T): HA 4.524 4.524 4.676 -0.152 RESID 104 (T): C 173.503 173.503 172.509 0.994 RESID 104 (T): CA 60.660 60.660 60.635 0.025 RESID 104 (T): CB 72.460 72.460 71.978 0.481 RESID 104 (T): H 9.360 9.360 9.270 0.090 RESID 105 (L): N 123.352 123.352 126.571 -3.219 RESID 105 (L): HA 5.023 5.023 4.502 0.521 RESID 105 (L): C 178.860 178.860 178.041 0.819 RESID 105 (L): CA 53.040 53.040 54.863 -1.823 RESID 105 (L): CB 44.290 44.290 43.314 0.976 RESID 105 (L): H 8.857 8.857 8.411 0.446 RESID 106 (G): N 108.363 108.363 113.664 -5.301 RESID 106 (G): C 172.100 172.100 173.216 -1.116 RESID 106 (G): CA 44.870 44.870 44.855 0.015 RESID 106 (G): H 8.241 8.241 8.438 -0.197 RESID 107 (F): HA 4.688 4.688 4.578 0.110 RESID 107 (F): CA 58.000 58.000 57.249 0.751 RESID 107 (F): CB 41.620 41.620 38.935 2.685 RESID 108 (K): N 129.677 129.677 128.388 1.289 RESID 108 (K): HA 3.902 3.902 4.106 -0.204 RESID 108 (K): CA 54.650 54.650 54.060 0.590 RESID 108 (K): CB 34.130 34.130 31.469 2.661 RESID 108 (K): H 7.351 7.351 7.284 0.067 RESID 109 (E): HA 2.960 2.960 3.196 -0.236 RESID 109 (E): C 177.255 177.255 176.564 0.691 RESID 109 (E): CA 60.840 60.840 59.866 0.974 RESID 109 (E): CB 29.300 29.300 29.123 0.177 RESID 110 (D): N 115.831 115.831 118.258 -2.427 RESID 110 (D): HA 4.157 4.157 4.192 -0.035 RESID 110 (D): C 178.456 178.456 178.197 0.259 RESID 110 (D): CA 56.910 56.910 57.680 -0.770 RESID 110 (D): CB 39.210 39.210 40.365 -1.155 RESID 110 (D): H 8.654 8.654 8.408 0.246 RESID 111 (Q): N 119.458 119.458 116.901 2.557 RESID 111 (Q): HA 4.081 4.081 3.946 0.135 RESID 111 (Q): C 179.189 179.189 178.455 0.734 RESID 111 (Q): CA 58.140 58.140 58.364 -0.224 RESID 111 (Q): CB 28.850 28.850 28.024 0.826 RESID 111 (Q): H 6.993 6.993 8.314 -1.321 RESID 112 (Y): N 124.973 124.973 119.758 5.215 RESID 112 (Y): HA 3.927 3.927 4.269 -0.342 RESID 112 (Y): C 178.254 178.254 178.009 0.245 RESID 112 (Y): CA 62.690 62.690 60.030 2.660 RESID 112 (Y): CB 36.660 36.660 37.826 -1.166 RESID 112 (Y): H 8.289 8.289 7.950 0.339 RESID 113 (K): N 118.329 118.329 118.937 -0.608 RESID 113 (K): HA 3.913 3.913 4.182 -0.269 RESID 113 (K): C 178.296 178.296 178.127 0.169 RESID 113 (K): CA 60.080 60.080 58.649 1.431 RESID 113 (K): CB 32.810 32.810 32.002 0.809 RESID 113 (K): H 8.310 8.310 8.027 0.283 RESID 114 (E): N 115.605 115.605 118.622 -3.017 RESID 114 (E): HA 3.896 3.896 4.256 -0.360 RESID 114 (E): C 177.308 177.308 177.749 -0.441 RESID 114 (E): CA 58.310 58.310 58.660 -0.350 RESID 114 (E): CB 30.140 30.140 30.073 0.067 RESID 114 (E): H 7.603 7.603 7.856 -0.253 RESID 115 (T): N 112.256 112.256 114.343 -2.087 RESID 115 (T): HA 3.666 3.666 4.258 -0.592 RESID 115 (T): C 174.672 174.672 175.751 -1.079 RESID 115 (T): CA 65.710 65.710 64.917 0.793 RESID 115 (T): CB 68.700 68.700 69.272 -0.572 RESID 115 (T): H 7.591 7.591 7.955 -0.364 RESID 116 (W): N 116.495 116.495 120.805 -4.310 RESID 116 (W): HA 5.303 5.303 4.499 0.804 RESID 116 (W): C 176.553 176.553 177.339 -0.786 RESID 116 (W): CA 55.620 55.620 58.348 -2.728 RESID 116 (W): CB 31.430 31.430 29.805 1.625 RESID 116 (W): H 7.661 7.661 7.565 0.096 RESID 117 (L): N 116.588 116.588 116.875 -0.287 RESID 117 (L): HA 4.602 4.602 4.597 0.005 RESID 117 (L): C 175.788 175.788 176.635 -0.847 RESID 117 (L): CA 53.860 53.860 54.103 -0.243 RESID 117 (L): CB 40.880 40.880 42.209 -1.329 RESID 117 (L): H 6.922 6.922 7.601 -0.679 N HA C CA CB H RESID 3 (K): 0.221 0.251 -2.489 1.818 2.383 0.031 RESID 4 (F): 0.855 0.080 -1.425 0.710 3.733 0.397 RESID 5 (Y): -1.560 -0.168 0.589 -0.100 -0.638 0.954 RESID 6 (Q): -1.900 -0.172 -1.521 -0.126 -2.018 0.593 RESID 7 (Y): -4.568 -0.156 ----- -2.378 2.606 -1.425 RESID 12 (T): ----- -0.063 -0.122 -0.385 -0.151 ----- RESID 13 (C): -3.216 -0.089 -1.278 0.374 6.094 0.654 RESID 14 (K): 0.129 -0.067 0.548 0.079 0.486 -0.408 RESID 15 (K): -0.064 -0.372 -0.903 0.818 0.994 -0.441 RESID 16 (A): 1.311 -1.542 -1.334 -0.820 0.857 -0.780 RESID 17 (A): -0.010 -0.177 -0.760 0.354 -0.832 0.022 RESID 18 (K): -4.370 -0.047 0.291 0.096 0.071 -0.184 RESID 19 (F): 1.125 -0.059 -0.679 0.127 -0.165 -0.377 RESID 20 (L): 0.254 0.326 1.279 0.498 -0.475 0.151 RESID 21 (D): 0.203 0.131 1.731 0.686 -0.392 0.977 RESID 22 (E): 3.150 -0.294 0.125 0.599 -0.668 0.655 RESID 23 (Y): -1.501 -0.138 -0.279 0.335 0.306 -0.150 RESID 24 (G): 2.800 ----- -0.170 1.823 ----- 0.417 RESID 25 (V): 2.736 -0.016 0.203 -0.443 1.035 0.320 RESID 26 (S): -1.079 -0.038 -0.035 0.508 1.850 -0.054 RESID 27 (Y): -2.441 -0.100 -2.524 1.314 -0.126 -0.045 RESID 28 (E): 2.620 0.050 ----- -0.800 0.650 0.134 RESID 29 (P): ----- 0.743 1.294 -0.988 1.118 ----- RESID 30 (I): 8.047 -0.201 0.655 1.564 1.822 1.117 RESID 31 (D): 4.830 -0.512 -0.792 -1.302 0.690 0.196 RESID 32 (I): 1.563 -0.115 -2.431 -0.826 2.011 0.477 RESID 33 (V): 5.037 -0.248 -0.938 1.428 0.817 0.441 RESID 34 (Q): 0.874 -0.120 0.572 -0.393 0.756 0.271 RESID 35 (H): 0.977 0.053 -0.166 -0.847 -1.302 0.397 RESID 36 (T): -0.536 -0.501 ----- 0.651 1.749 -0.245 RESID 37 (P): ----- -0.066 -1.717 0.361 -2.459 ----- RESID 38 (T): -1.632 -0.088 -0.688 -0.884 1.412 -0.140 RESID 39 (I): -1.384 -0.204 -0.050 1.703 0.495 0.082 RESID 40 (N): -1.685 -0.079 0.725 -0.233 0.263 -0.403 RESID 41 (E): 1.058 -0.117 1.024 0.308 0.267 0.086 RESID 42 (F): -0.267 0.060 1.111 0.942 0.304 0.420 RESID 43 (K): 0.589 -0.242 0.500 1.734 0.373 0.600 RESID 44 (T): 0.885 -0.136 -1.251 0.016 0.034 -0.010 RESID 45 (I): 2.982 -0.004 2.535 1.139 1.287 0.306 RESID 46 (I): 2.468 -0.439 0.013 1.200 0.223 0.739 RESID 47 (A): 0.670 -0.011 1.277 -0.015 -0.045 0.464 RESID 48 (N): -1.874 -0.155 -0.567 -0.591 -0.555 0.361 RESID 49 (T): -3.148 -0.020 1.081 -0.923 1.903 -0.051 RESID 50 (G): 0.571 ----- -0.234 0.730 ----- 0.503 RESID 51 (V): 2.401 -0.342 -2.330 0.489 -1.559 -0.023 RESID 52 (E): 0.044 -0.165 1.765 -0.093 -0.005 -0.651 RESID 53 (I): -0.587 -0.511 0.284 2.494 -0.045 -0.490 RESID 54 (N): -2.495 -0.251 2.011 -0.777 -1.283 -0.060 RESID 55 (K): -0.410 -0.025 0.125 -0.530 0.702 -0.287 RESID 56 (L): -3.936 -0.379 0.161 0.789 0.059 0.463 RESID 57 (F): -3.602 -0.325 0.417 0.258 0.451 -0.607 RESID 58 (N): -2.045 -0.053 ----- -2.196 -2.011 0.229 RESID 60 (H): ----- -0.060 -0.002 -0.071 0.338 ----- RESID 61 (G): -1.123 ----- ----- -0.294 ----- -1.555 RESID 63 (K): ----- -0.023 -1.814 -0.937 -1.288 ----- RESID 64 (Y): -1.329 -0.463 2.405 -0.078 0.064 -0.848 RESID 65 (R): 3.408 -0.220 2.331 2.911 0.166 -0.532 RESID 66 (E): 2.106 -0.309 0.967 0.823 -0.030 0.772 RESID 67 (L): -2.082 -0.120 -0.431 -0.301 -0.363 0.430 RESID 68 (D): 0.854 0.117 1.185 -0.147 0.193 -0.139 RESID 69 (L): -3.232 -0.365 -0.389 0.180 -2.719 -0.265 RESID 70 (K): 1.345 0.433 -0.393 0.690 0.495 1.249 RESID 71 (N): -2.673 0.345 0.332 -1.402 1.630 -0.764 RESID 72 (K): 0.821 0.016 0.407 -0.608 1.599 0.636 RESID 73 (L): 0.524 -0.356 0.098 1.746 -0.793 0.402 RESID 74 (Q): -1.528 0.036 -0.333 -0.584 0.076 0.261 RESID 75 (T): -5.095 -0.017 0.057 -0.155 -0.024 0.018 RESID 76 (L): 0.995 -0.225 1.116 0.021 2.095 -0.472 RESID 77 (S): 6.138 -0.169 0.209 -0.452 0.386 1.186 RESID 78 (D): 0.315 -0.164 0.269 0.707 -1.270 0.181 RESID 79 (D): -2.291 -0.081 1.235 0.512 -0.592 -0.308 RESID 80 (E): 0.939 -0.146 1.323 0.353 1.432 -0.071 RESID 81 (K): 0.351 -0.463 -1.308 1.341 1.119 0.817 RESID 82 (L): -2.139 0.024 0.030 0.001 0.190 0.451 RESID 83 (E): 0.739 -0.213 -0.298 0.009 -0.143 0.256 RESID 84 (L): -0.332 -0.023 0.215 0.039 0.395 -0.464 RESID 85 (L): 0.740 -0.325 -2.988 0.732 1.459 0.095 RESID 86 (S): -7.623 -0.296 0.265 -0.207 1.083 -0.150 RESID 87 (S): -1.484 -0.039 -0.182 -0.974 0.492 -0.185 RESID 88 (D): 0.145 -0.202 -0.436 0.081 -2.057 -0.576 RESID 89 (G): 1.072 ----- 1.298 0.713 ----- 0.710 RESID 90 (M): 0.512 -0.275 0.308 0.084 -1.449 0.685 RESID 91 (L): -1.237 0.082 -0.368 -1.077 1.028 0.950 RESID 92 (V): 3.972 -0.183 -0.336 -1.138 -0.150 -0.010 RESID 93 (K): 4.543 -0.449 -5.155 1.190 1.239 0.263 RESID 94 (R): -8.986 ----- ----- ----- ----- -0.697 RESID 95 (P): ----- ----- -0.387 ----- ----- ----- RESID 96 (L): 2.708 -0.276 -1.044 1.079 -3.376 -0.378 RESID 97 (A): 5.494 0.475 0.120 -1.639 -2.311 -0.194 RESID 98 (V): -4.996 0.270 0.373 -1.269 -0.561 0.092 RESID 99 (M): 2.605 -0.614 ----- 3.107 -5.253 -0.008 RESID 100 (G): ----- ----- -1.637 0.974 ----- ----- RESID 101 (D): 7.605 -0.675 -1.148 -0.668 -1.403 -0.360 RESID 102 (K): 1.010 -0.145 -0.102 -0.003 2.385 0.178 RESID 103 (I): -3.169 0.754 -0.120 -1.321 0.114 -0.139 RESID 104 (T): -3.303 -0.152 0.994 0.025 0.481 0.090 RESID 105 (L): -3.219 0.521 0.819 -1.823 0.976 0.446 RESID 106 (G): -5.301 ----- -1.116 0.015 ----- -0.197 RESID 107 (F): ----- 0.110 ----- 0.751 2.685 ----- RESID 108 (K): 1.289 -0.204 ----- 0.590 2.661 0.067 RESID 109 (E): ----- -0.236 0.691 0.974 0.177 ----- RESID 110 (D): -2.427 -0.035 0.259 -0.770 -1.155 0.246 RESID 111 (Q): 2.557 0.135 0.734 -0.224 0.826 -1.321 RESID 112 (Y): 5.215 -0.342 0.245 2.660 -1.166 0.339 RESID 113 (K): -0.608 -0.269 0.169 1.431 0.809 0.283 RESID 114 (E): -3.017 -0.360 -0.441 -0.350 0.067 -0.253 RESID 115 (T): -2.087 -0.592 -1.079 0.793 -0.572 -0.364 RESID 116 (W): -4.310 0.804 -0.786 -2.728 1.625 0.096 RESID 117 (L): -0.287 0.005 -0.847 -0.243 -1.329 -0.679 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 101 Average Difference: 0.096 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 114 Average Difference: 0.096 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 101 Average Difference: 0.090 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 108 Average Difference: -0.149 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 102 Average Difference: -0.263 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 101 Average Difference: -0.052 +/- 0.532 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 124.348 124.348 121.302 3.046 RESID 2 (I): HA 3.576 3.576 3.847 -0.271 RESID 2 (I): C 175.884 175.884 176.163 -0.279 RESID 2 (I): CA 62.790 62.790 62.039 0.751 RESID 2 (I): CB 40.400 40.400 38.019 2.381 RESID 2 (I): H 7.539 7.539 8.241 -0.702 RESID 3 (K): N 128.600 128.600 126.413 2.187 RESID 3 (K): HA 4.335 4.335 4.420 -0.085 RESID 3 (K): C 173.322 173.322 175.550 -2.228 RESID 3 (K): CA 56.630 56.630 54.248 2.382 RESID 3 (K): CB 32.800 32.800 31.084 1.716 RESID 3 (K): H 8.524 8.524 8.770 -0.246 RESID 4 (F): N 128.560 128.560 127.798 0.762 RESID 4 (F): HA 4.835 4.835 4.960 -0.125 RESID 4 (F): C 172.546 172.546 174.272 -1.726 RESID 4 (F): CA 56.570 56.570 56.144 0.426 RESID 4 (F): CB 42.600 42.600 39.418 3.182 RESID 4 (F): H 8.412 8.412 8.237 0.175 RESID 5 (Y): N 125.785 125.785 127.594 -1.809 RESID 5 (Y): HA 5.126 5.126 5.112 0.014 RESID 5 (Y): C 175.852 175.852 175.158 0.694 RESID 5 (Y): CA 57.980 57.980 58.121 -0.141 RESID 5 (Y): CB 38.550 38.550 39.068 -0.518 RESID 5 (Y): H 9.313 9.313 8.525 0.788 RESID 6 (Q): N 117.436 117.436 118.676 -1.240 RESID 6 (Q): HA 4.622 4.622 4.951 -0.329 RESID 6 (Q): C 171.951 171.951 173.521 -1.570 RESID 6 (Q): CA 53.430 53.430 54.654 -1.224 RESID 6 (Q): CB 30.490 30.490 32.881 -2.391 RESID 6 (Q): H 9.110 9.110 9.045 0.065 RESID 7 (Y): N 116.309 116.309 121.411 -5.102 RESID 7 (Y): HA 4.953 4.953 4.690 0.263 RESID 7 (Y): CA 56.130 56.130 58.882 -2.752 RESID 7 (Y): CB 42.860 42.860 41.518 1.342 RESID 7 (Y): H 7.075 7.075 8.602 -1.527 RESID 12 (T): HA 3.868 3.868 3.885 -0.017 RESID 12 (T): C 176.203 176.203 176.307 -0.104 RESID 12 (T): CA 65.930 65.930 65.885 0.045 RESID 12 (T): CB 68.630 68.630 68.623 0.007 RESID 13 (C): N 116.721 116.721 119.821 -3.100 RESID 13 (C): HA 4.231 4.231 4.197 0.034 RESID 13 (C): C 174.938 174.938 176.543 -1.605 RESID 13 (C): CA 63.790 63.790 62.087 1.703 RESID 13 (C): CB 33.590 33.590 26.695 6.895 RESID 13 (C): H 8.441 8.441 7.723 0.718 RESID 14 (K): N 119.429 119.429 120.058 -0.629 RESID 14 (K): HA 4.037 4.037 3.900 0.137 RESID 14 (K): C 179.370 179.370 179.069 0.301 RESID 14 (K): CA 59.150 59.150 59.415 -0.265 RESID 14 (K): CB 32.270 32.270 31.917 0.353 RESID 14 (K): H 7.805 7.805 7.478 0.327 RESID 15 (K): N 119.379 119.379 118.685 0.694 RESID 15 (K): HA 3.677 3.677 3.970 -0.293 RESID 15 (K): C 177.999 177.999 178.844 -0.845 RESID 15 (K): CA 59.270 59.270 58.705 0.565 RESID 15 (K): CB 32.630 32.630 31.923 0.707 RESID 15 (K): H 7.612 7.612 7.233 0.379 RESID 16 (A): N 122.940 122.940 121.608 1.332 RESID 16 (A): HA 2.906 2.906 4.052 -1.146 RESID 16 (A): C 177.999 177.999 179.181 -1.182 RESID 16 (A): CA 54.370 54.370 54.836 -0.466 RESID 16 (A): CB 19.270 19.270 18.097 1.173 RESID 16 (A): H 7.346 7.346 7.623 -0.277 RESID 17 (A): N 120.093 120.093 120.464 -0.371 RESID 17 (A): HA 2.965 2.965 3.114 -0.149 RESID 17 (A): C 178.466 178.466 179.092 -0.626 RESID 17 (A): CA 54.870 54.870 54.714 0.156 RESID 17 (A): CB 17.270 17.270 18.144 -0.874 RESID 17 (A): H 7.959 7.959 7.772 0.187 RESID 18 (K): N 115.894 115.894 119.251 -3.357 RESID 18 (K): HA 3.965 3.965 4.098 -0.133 RESID 18 (K): C 178.647 178.647 178.562 0.085 RESID 18 (K): CA 58.910 58.910 58.612 0.298 RESID 18 (K): CB 32.180 32.180 32.181 -0.001 RESID 18 (K): H 7.565 7.565 7.760 -0.195 RESID 19 (F): N 120.854 120.854 120.519 0.335 RESID 19 (F): HA 4.239 4.239 4.371 -0.132 RESID 19 (F): C 176.925 176.925 177.412 -0.487 RESID 19 (F): CA 61.730 61.730 61.004 0.726 RESID 19 (F): CB 39.140 39.140 39.240 -0.100 RESID 19 (F): H 7.496 7.496 7.837 -0.341 RESID 20 (L): N 118.913 118.913 119.169 -0.256 RESID 20 (L): HA 3.898 3.898 3.736 0.162 RESID 20 (L): C 179.657 179.657 178.349 1.308 RESID 20 (L): CA 58.330 58.330 58.029 0.301 RESID 20 (L): CB 40.460 40.460 41.341 -0.881 RESID 20 (L): H 8.012 8.012 8.013 -0.001 RESID 21 (D): N 118.448 118.448 118.287 0.161 RESID 21 (D): HA 4.456 4.456 4.373 0.083 RESID 21 (D): C 180.358 180.358 178.458 1.900 RESID 21 (D): CA 57.680 57.680 57.447 0.233 RESID 21 (D): CB 40.520 40.520 41.070 -0.550 RESID 21 (D): H 8.814 8.814 8.058 0.756 RESID 22 (E): N 122.661 122.661 119.098 3.563 RESID 22 (E): HA 3.742 3.742 4.059 -0.317 RESID 22 (E): C 178.371 178.371 178.213 0.158 RESID 22 (E): CA 59.240 59.240 58.925 0.315 RESID 22 (E): CB 28.780 28.780 29.838 -1.058 RESID 22 (E): H 8.544 8.544 7.760 0.784 RESID 23 (Y): N 114.768 114.768 116.323 -1.555 RESID 23 (Y): HA 4.250 4.250 4.427 -0.177 RESID 23 (Y): C 175.724 175.724 175.463 0.261 RESID 23 (Y): CA 59.070 59.070 58.434 0.635 RESID 23 (Y): CB 39.020 39.020 38.310 0.710 RESID 23 (Y): H 7.522 7.522 7.822 -0.300 RESID 24 (G): N 110.449 110.449 107.563 2.886 RESID 24 (G): C 174.534 174.534 174.601 -0.067 RESID 24 (G): CA 47.120 47.120 45.547 1.573 RESID 24 (G): H 7.792 7.792 7.358 0.434 RESID 25 (V): N 122.714 122.714 120.760 1.954 RESID 25 (V): HA 3.959 3.959 3.930 0.029 RESID 25 (V): C 176.266 176.266 175.757 0.509 RESID 25 (V): CA 62.000 62.000 62.963 -0.963 RESID 25 (V): CB 32.480 32.480 31.733 0.747 RESID 25 (V): H 8.393 8.393 7.856 0.537 RESID 26 (S): N 123.498 123.498 125.176 -1.678 RESID 26 (S): HA 4.351 4.351 4.473 -0.122 RESID 26 (S): C 173.513 173.513 172.950 0.563 RESID 26 (S): CA 59.040 59.040 58.849 0.191 RESID 26 (S): CB 63.530 63.530 63.373 0.157 RESID 26 (S): H 8.559 8.559 8.653 -0.094 RESID 27 (Y): N 119.756 119.756 121.875 -2.119 RESID 27 (Y): HA 4.983 4.983 5.136 -0.153 RESID 27 (Y): C 172.355 172.355 174.724 -2.369 RESID 27 (Y): CA 55.750 55.750 54.694 1.056 RESID 27 (Y): CB 40.730 40.730 41.097 -0.367 RESID 27 (Y): H 7.838 7.838 8.071 -0.233 RESID 28 (E): N 123.126 123.126 121.366 1.760 RESID 28 (E): HA 4.728 4.728 4.720 0.008 RESID 28 (E): CA 51.420 51.420 52.160 -0.740 RESID 28 (E): CB 31.790 31.790 30.785 1.005 RESID 28 (E): H 9.006 9.006 8.714 0.292 RESID 29 (P): HA 5.619 5.619 4.943 0.676 RESID 29 (P): C 177.276 177.276 176.123 1.153 RESID 29 (P): CA 61.820 61.820 62.930 -1.110 RESID 29 (P): CB 31.890 31.890 31.093 0.797 RESID 30 (I): N 127.043 127.043 120.072 6.971 RESID 30 (I): HA 4.104 4.104 4.481 -0.377 RESID 30 (I): C 174.948 174.948 174.430 0.518 RESID 30 (I): CA 60.360 60.360 58.647 1.713 RESID 30 (I): CB 42.210 42.210 41.138 1.072 RESID 30 (I): H 9.148 9.148 8.247 0.901 RESID 31 (D): N 128.946 128.946 123.523 5.423 RESID 31 (D): HA 4.892 4.892 5.411 -0.519 RESID 31 (D): C 176.373 176.373 177.414 -1.041 RESID 31 (D): CA 54.600 54.600 55.968 -1.369 RESID 31 (D): CB 42.920 42.920 41.489 1.431 RESID 31 (D): H 9.092 9.092 9.070 0.022 RESID 32 (I): N 127.576 127.576 127.577 -0.001 RESID 32 (I): HA 4.092 4.092 4.217 -0.125 RESID 32 (I): C 174.013 174.013 176.373 -2.360 RESID 32 (I): CA 62.520 62.520 63.376 -0.856 RESID 32 (I): CB 40.750 40.750 38.643 2.107 RESID 32 (I): H 9.362 9.362 8.395 0.967 RESID 33 (V): N 123.498 123.498 117.620 5.878 RESID 33 (V): HA 3.643 3.643 3.948 -0.305 RESID 33 (V): C 176.819 176.819 176.812 0.007 RESID 33 (V): CA 65.050 65.050 63.787 1.263 RESID 33 (V): CB 31.970 31.970 30.729 1.241 RESID 33 (V): H 8.445 8.445 7.993 0.452 RESID 34 (Q): N 119.897 119.897 118.556 1.341 RESID 34 (Q): HA 3.953 3.953 4.130 -0.177 RESID 34 (Q): C 176.734 176.734 176.692 0.042 RESID 34 (Q): CA 57.540 57.540 57.469 0.071 RESID 34 (Q): CB 29.860 29.860 29.006 0.854 RESID 34 (Q): H 8.650 8.650 8.131 0.519 RESID 35 (H): N 118.090 118.090 119.422 -1.332 RESID 35 (H): HA 4.964 4.964 4.761 0.203 RESID 35 (H): C 173.758 173.758 174.505 -0.747 RESID 35 (H): CA 53.660 53.660 54.901 -1.241 RESID 35 (H): CB 29.190 29.190 29.133 0.057 RESID 35 (H): H 8.178 8.178 7.680 0.498 RESID 36 (T): N 118.794 118.794 118.287 0.507 RESID 36 (T): HA 4.142 4.142 4.500 -0.358 RESID 36 (T): CA 62.080 62.080 61.931 0.149 RESID 36 (T): CB 70.180 70.180 68.740 1.440 RESID 36 (T): H 7.468 7.468 7.290 0.178 RESID 37 (P): HA 4.275 4.275 4.382 -0.107 RESID 37 (P): C 174.970 174.970 176.340 -1.370 RESID 37 (P): CA 62.970 62.970 62.386 0.584 RESID 37 (P): CB 29.430 29.430 31.533 -2.103 RESID 38 (T): N 111.512 111.512 113.400 -1.888 RESID 38 (T): HA 4.298 4.298 4.391 -0.093 RESID 38 (T): C 175.756 175.756 176.351 -0.595 RESID 38 (T): CA 60.700 60.700 62.049 -1.349 RESID 38 (T): CB 71.560 71.560 70.112 1.448 RESID 38 (T): H 8.220 8.220 7.950 0.270 RESID 39 (I): N 119.950 119.950 121.388 -1.438 RESID 39 (I): HA 3.677 3.677 3.822 -0.145 RESID 39 (I): C 177.871 177.871 177.866 0.005 RESID 39 (I): CA 67.100 67.100 65.624 1.476 RESID 39 (I): CB 38.140 38.140 37.628 0.512 RESID 39 (I): H 8.763 8.763 8.680 0.083 RESID 40 (N): N 116.189 116.189 117.432 -1.243 RESID 40 (N): HA 4.349 4.349 4.457 -0.108 RESID 40 (N): C 178.445 178.445 177.647 0.798 RESID 40 (N): CA 56.330 56.330 56.359 -0.029 RESID 40 (N): CB 37.940 37.940 37.512 0.428 RESID 40 (N): H 8.180 8.180 8.490 -0.310 RESID 41 (E): N 121.970 121.970 120.609 1.361 RESID 41 (E): HA 3.915 3.915 4.056 -0.141 RESID 41 (E): C 180.093 180.093 179.048 1.045 RESID 41 (E): CA 59.590 59.590 58.853 0.737 RESID 41 (E): CB 29.750 29.750 29.140 0.610 RESID 41 (E): H 7.782 7.782 7.596 0.186 RESID 42 (F): N 118.929 118.929 119.347 -0.418 RESID 42 (F): HA 4.170 4.170 4.098 0.072 RESID 42 (F): C 178.488 178.488 177.559 0.929 RESID 42 (F): CA 63.020 63.020 61.946 1.075 RESID 42 (F): CB 39.230 39.230 38.698 0.532 RESID 42 (F): H 8.776 8.776 8.429 0.347 RESID 43 (K): N 118.820 118.820 117.841 0.979 RESID 43 (K): HA 3.795 3.795 3.957 -0.162 RESID 43 (K): C 179.816 179.816 178.925 0.891 RESID 43 (K): CA 61.150 61.150 59.727 1.423 RESID 43 (K): CB 32.240 32.240 31.915 0.325 RESID 43 (K): H 8.775 8.775 8.252 0.523 RESID 44 (T): N 118.754 118.754 117.652 1.102 RESID 44 (T): HA 3.894 3.894 4.100 -0.206 RESID 44 (T): C 175.214 175.214 176.514 -1.300 RESID 44 (T): CA 66.900 66.900 66.642 0.258 RESID 44 (T): CB 68.920 68.920 68.824 0.096 RESID 44 (T): H 7.959 7.959 7.970 -0.011 RESID 45 (I): N 122.671 122.671 119.385 3.286 RESID 45 (I): HA 3.807 3.807 3.893 -0.086 RESID 45 (I): C 180.273 180.273 177.934 2.339 RESID 45 (I): CA 66.050 66.050 64.886 1.164 RESID 45 (I): CB 38.750 38.750 37.410 1.341 RESID 45 (I): H 8.100 8.100 7.757 0.343 RESID 46 (I): N 123.392 123.392 121.299 2.093 RESID 46 (I): HA 3.525 3.525 3.937 -0.412 RESID 46 (I): C 178.509 178.509 178.519 -0.010 RESID 46 (I): CA 65.810 65.810 64.716 1.094 RESID 46 (I): CB 38.110 38.110 37.855 0.255 RESID 46 (I): H 8.778 8.778 8.194 0.584 RESID 47 (A): N 123.336 123.336 122.400 0.936 RESID 47 (A): HA 4.048 4.048 4.048 -0.000 RESID 47 (A): C 180.114 180.114 178.677 1.437 RESID 47 (A): CA 54.900 54.900 54.844 0.056 RESID 47 (A): CB 18.330 18.330 18.316 0.014 RESID 47 (A): H 8.232 8.232 7.854 0.378 RESID 48 (N): N 114.090 114.090 115.357 -1.267 RESID 48 (N): HA 4.490 4.490 4.660 -0.170 RESID 48 (N): C 177.776 177.776 177.823 -0.047 RESID 48 (N): CA 55.070 55.070 55.145 -0.075 RESID 48 (N): CB 38.670 38.670 39.156 -0.486 RESID 48 (N): H 8.464 8.464 7.979 0.485 RESID 49 (T): N 106.742 106.742 110.793 -4.051 RESID 49 (T): HA 4.471 4.471 4.469 0.002 RESID 49 (T): C 176.968 176.968 176.212 0.756 RESID 49 (T): CA 62.550 62.550 63.442 -0.892 RESID 49 (T): CB 72.150 72.150 70.413 1.737 RESID 49 (T): H 8.035 8.035 8.082 -0.047 RESID 50 (G): N 112.246 112.246 111.903 0.343 RESID 50 (G): C 174.055 174.055 174.721 -0.666 RESID 50 (G): CA 45.940 45.940 45.261 0.679 RESID 50 (G): H 8.323 8.323 7.843 0.480 RESID 51 (V): N 121.212 121.212 120.182 1.030 RESID 51 (V): HA 3.875 3.875 4.182 -0.307 RESID 51 (V): C 173.120 173.120 175.778 -2.658 RESID 51 (V): CA 61.380 61.380 61.097 0.283 RESID 51 (V): CB 31.890 31.890 33.362 -1.472 RESID 51 (V): H 7.429 7.429 7.545 -0.116 RESID 52 (E): N 126.158 126.158 126.047 0.111 RESID 52 (E): HA 4.109 4.109 4.263 -0.154 RESID 52 (E): C 178.190 178.190 176.777 1.413 RESID 52 (E): CA 56.240 56.240 56.300 -0.060 RESID 52 (E): CB 30.190 30.190 29.869 0.321 RESID 52 (E): H 7.881 7.881 8.499 -0.618 RESID 53 (I): N 125.807 125.807 126.532 -0.725 RESID 53 (I): HA 3.424 3.424 3.764 -0.340 RESID 53 (I): C 177.425 177.425 177.014 0.411 RESID 53 (I): CA 65.780 65.780 63.714 2.066 RESID 53 (I): CB 37.960 37.960 38.175 -0.215 RESID 53 (I): H 8.430 8.430 8.840 -0.410 RESID 54 (N): N 116.588 116.588 117.218 -0.630 RESID 54 (N): HA 4.456 4.456 4.830 -0.374 RESID 54 (N): C 178.807 178.807 177.337 1.470 RESID 54 (N): CA 55.770 55.770 56.076 -0.306 RESID 54 (N): CB 37.140 37.140 38.285 -1.145 RESID 54 (N): H 8.585 8.585 8.405 0.180 RESID 55 (K): N 117.013 117.013 118.051 -1.038 RESID 55 (K): HA 4.102 4.102 4.192 -0.090 RESID 55 (K): C 176.819 176.819 176.935 -0.116 RESID 55 (K): CA 57.560 57.560 58.191 -0.631 RESID 55 (K): CB 32.180 32.180 31.795 0.385 RESID 55 (K): H 7.661 7.661 7.510 0.151 RESID 56 (L): N 114.768 114.768 118.715 -3.947 RESID 56 (L): HA 3.927 3.927 4.190 -0.263 RESID 56 (L): C 176.702 176.702 176.771 -0.069 RESID 56 (L): CA 55.920 55.920 55.586 0.334 RESID 56 (L): CB 42.020 42.020 41.689 0.331 RESID 56 (L): H 7.690 7.690 7.215 0.475 RESID 57 (F): N 114.558 114.558 117.209 -2.651 RESID 57 (F): HA 4.448 4.448 4.670 -0.222 RESID 57 (F): C 176.319 176.319 176.500 -0.181 RESID 57 (F): CA 58.470 58.470 58.698 -0.228 RESID 57 (F): CB 40.700 40.700 39.716 0.984 RESID 57 (F): H 7.032 7.032 7.563 -0.531 RESID 58 (N): N 118.674 118.674 119.963 -1.289 RESID 58 (N): HA 4.486 4.486 4.585 -0.099 RESID 58 (N): CA 51.540 51.540 53.927 -2.387 RESID 58 (N): CB 36.910 36.910 38.338 -1.428 RESID 58 (N): H 8.659 8.659 8.476 0.183 RESID 60 (H): HA 4.562 4.562 4.408 0.154 RESID 60 (H): C 176.309 176.309 176.123 0.186 RESID 60 (H): CA 55.920 55.920 57.113 -1.193 RESID 60 (H): CB 30.890 30.890 30.099 0.791 RESID 61 (G): N 106.925 106.925 105.823 1.102 RESID 61 (G): CA 45.180 45.180 44.941 0.239 RESID 61 (G): H 7.284 7.284 7.715 -0.431 RESID 63 (K): HA 4.048 4.048 4.306 -0.258 RESID 63 (K): C 177.435 177.435 178.480 -1.045 RESID 63 (K): CA 58.300 58.300 58.345 -0.045 RESID 63 (K): CB 31.160 31.160 32.949 -1.789 RESID 64 (Y): N 119.737 119.737 120.203 -0.466 RESID 64 (Y): HA 3.656 3.656 4.050 -0.394 RESID 64 (Y): C 178.339 178.339 176.431 1.908 RESID 64 (Y): CA 61.610 61.610 62.410 -0.800 RESID 64 (Y): CB 38.900 38.900 38.651 0.249 RESID 64 (Y): H 7.644 7.644 8.266 -0.622 RESID 65 (R): N 118.236 118.236 115.698 2.538 RESID 65 (R): HA 4.210 4.210 4.126 0.084 RESID 65 (R): C 179.816 179.816 177.958 1.858 RESID 65 (R): CA 59.090 59.090 57.767 1.323 RESID 65 (R): CB 30.160 30.160 29.302 0.858 RESID 65 (R): H 7.358 7.358 8.015 -0.657 RESID 66 (E): N 123.063 123.063 121.229 1.834 RESID 66 (E): HA 3.917 3.917 4.187 -0.270 RESID 66 (E): C 178.626 178.626 177.638 0.988 RESID 66 (E): CA 59.450 59.450 58.730 0.720 RESID 66 (E): CB 29.690 29.690 29.560 0.130 RESID 66 (E): H 8.789 8.789 7.739 1.050 RESID 67 (L): N 115.817 115.817 116.600 -0.783 RESID 67 (L): HA 4.130 4.130 4.525 -0.395 RESID 67 (L): C 176.171 176.171 175.646 0.525 RESID 67 (L): CA 54.750 54.750 54.586 0.164 RESID 67 (L): CB 42.020 42.020 42.395 -0.375 RESID 67 (L): H 7.907 7.907 7.840 0.067 RESID 68 (D): N 118.063 118.063 116.113 1.950 RESID 68 (D): HA 4.414 4.414 4.096 0.318 RESID 68 (D): C 177.521 177.521 176.334 1.187 RESID 68 (D): CA 54.400 54.400 54.705 -0.305 RESID 68 (D): CB 39.640 39.640 38.415 1.225 RESID 68 (D): H 7.878 7.878 7.444 0.434 RESID 69 (L): N 115.724 115.724 118.396 -2.672 RESID 69 (L): HA 3.439 3.439 3.750 -0.311 RESID 69 (L): C 177.584 177.584 178.261 -0.677 RESID 69 (L): CA 57.480 57.480 57.249 0.231 RESID 69 (L): CB 38.700 38.700 40.964 -2.264 RESID 69 (L): H 7.285 7.285 7.354 -0.069 RESID 70 (K): N 119.751 119.751 118.212 1.539 RESID 70 (K): HA 3.961 3.961 3.652 0.309 RESID 70 (K): C 177.903 177.903 178.246 -0.343 RESID 70 (K): CA 59.480 59.480 58.589 0.891 RESID 70 (K): CB 31.980 31.980 31.471 0.509 RESID 70 (K): H 8.601 8.601 7.448 1.153 RESID 71 (N): N 113.386 113.386 116.881 -3.495 RESID 71 (N): HA 4.726 4.726 4.413 0.313 RESID 71 (N): C 176.808 176.808 176.894 -0.086 RESID 71 (N): CA 54.370 54.370 55.957 -1.587 RESID 71 (N): CB 39.960 39.960 38.476 1.484 RESID 71 (N): H 6.965 6.965 7.731 -0.766 RESID 72 (K): N 118.475 118.475 118.908 -0.433 RESID 72 (K): HA 4.149 4.149 4.191 -0.042 RESID 72 (K): C 178.849 178.849 178.414 0.435 RESID 72 (K): CA 57.920 57.920 58.316 -0.396 RESID 72 (K): CB 34.030 34.030 32.732 1.298 RESID 72 (K): H 8.113 8.113 7.548 0.565 RESID 73 (L): N 120.458 120.458 120.205 0.253 RESID 73 (L): HA 3.599 3.599 3.984 -0.385 RESID 73 (L): C 178.126 178.126 178.400 -0.274 RESID 73 (L): CA 58.830 58.830 57.245 1.585 RESID 73 (L): CB 40.900 40.900 41.748 -0.848 RESID 73 (L): H 8.549 8.549 8.149 0.400 RESID 74 (Q): N 112.719 112.719 114.025 -1.306 RESID 74 (Q): HA 4.178 4.178 4.136 0.042 RESID 74 (Q): C 176.883 176.883 177.123 -0.240 RESID 74 (Q): CA 57.250 57.250 57.919 -0.669 RESID 74 (Q): CB 28.430 28.430 28.796 -0.366 RESID 74 (Q): H 7.918 7.918 7.700 0.218 RESID 75 (T): N 108.336 108.336 113.926 -5.590 RESID 75 (T): HA 4.410 4.410 4.452 -0.042 RESID 75 (T): C 174.619 174.619 174.490 0.129 RESID 75 (T): CA 61.760 61.760 61.722 0.038 RESID 75 (T): CB 69.950 69.950 70.142 -0.192 RESID 75 (T): H 7.620 7.620 7.561 0.059 RESID 76 (L): N 122.754 122.754 120.780 1.974 RESID 76 (L): HA 4.488 4.488 4.728 -0.240 RESID 76 (L): C 177.234 177.234 175.970 1.264 RESID 76 (L): CA 54.190 54.190 53.078 1.112 RESID 76 (L): CB 44.040 44.040 43.081 0.959 RESID 76 (L): H 7.191 7.191 7.838 -0.647 RESID 77 (S): N 119.431 119.431 113.993 5.438 RESID 77 (S): HA 4.465 4.465 4.529 -0.064 RESID 77 (S): C 175.320 175.320 175.512 -0.192 RESID 77 (S): CA 57.360 57.360 57.684 -0.324 RESID 77 (S): CB 65.080 65.080 65.815 -0.735 RESID 77 (S): H 9.367 9.367 8.421 0.946 RESID 78 (D): N 122.766 122.766 122.267 0.499 RESID 78 (D): HA 4.195 4.195 4.383 -0.188 RESID 78 (D): C 178.211 178.211 177.829 0.382 RESID 78 (D): CA 58.470 58.470 58.096 0.374 RESID 78 (D): CB 39.460 39.460 40.691 -1.231 RESID 78 (D): H 9.055 9.055 8.915 0.140 RESID 79 (D): N 117.917 117.917 119.408 -1.491 RESID 79 (D): HA 4.275 4.275 4.408 -0.133 RESID 79 (D): C 179.179 179.179 177.918 1.261 RESID 79 (D): CA 58.000 58.000 57.315 0.685 RESID 79 (D): CB 40.310 40.310 40.874 -0.564 RESID 79 (D): H 8.245 8.245 8.678 -0.433 RESID 80 (E): N 120.229 120.229 119.044 1.185 RESID 80 (E): HA 3.917 3.917 4.318 -0.401 RESID 80 (E): C 180.369 180.369 178.970 1.399 RESID 80 (E): CA 59.300 59.300 58.688 0.612 RESID 80 (E): CB 30.920 30.920 29.676 1.244 RESID 80 (E): H 7.732 7.732 7.613 0.119 RESID 81 (K): N 120.163 120.163 120.536 -0.373 RESID 81 (K): HA 3.846 3.846 4.291 -0.445 RESID 81 (K): C 177.956 177.956 179.078 -1.122 RESID 81 (K): CA 60.940 60.940 59.658 1.282 RESID 81 (K): CB 33.620 33.620 32.511 1.109 RESID 81 (K): H 8.340 8.340 7.661 0.679 RESID 82 (L): N 117.478 117.478 119.460 -1.982 RESID 82 (L): HA 3.673 3.673 3.623 0.050 RESID 82 (L): C 178.870 178.870 178.767 0.103 RESID 82 (L): CA 57.770 57.770 58.130 -0.360 RESID 82 (L): CB 41.750 41.750 41.573 0.177 RESID 82 (L): H 8.161 8.161 7.818 0.343 RESID 83 (E): N 119.824 119.824 119.254 0.570 RESID 83 (E): HA 3.740 3.740 3.958 -0.218 RESID 83 (E): C 179.009 179.009 179.384 -0.375 RESID 83 (E): CA 59.480 59.480 59.452 0.028 RESID 83 (E): CB 29.340 29.340 29.459 -0.119 RESID 83 (E): H 7.999 7.999 7.751 0.248 RESID 84 (L): N 119.684 119.684 119.846 -0.162 RESID 84 (L): HA 3.942 3.942 3.973 -0.031 RESID 84 (L): C 179.264 179.264 179.203 0.061 RESID 84 (L): CA 58.090 58.090 57.829 0.261 RESID 84 (L): CB 42.310 42.310 41.870 0.440 RESID 84 (L): H 7.470 7.470 7.753 -0.283 RESID 85 (L): N 119.086 119.086 118.642 0.444 RESID 85 (L): HA 3.384 3.384 3.704 -0.320 RESID 85 (L): C 176.064 176.064 179.226 -3.162 RESID 85 (L): CA 57.860 57.860 57.300 0.560 RESID 85 (L): CB 42.360 42.360 41.069 1.291 RESID 85 (L): H 7.726 7.726 7.758 -0.032 RESID 86 (S): N 105.708 105.708 112.949 -7.241 RESID 86 (S): HA 4.283 4.283 4.749 -0.466 RESID 86 (S): C 176.351 176.351 175.916 0.435 RESID 86 (S): CA 60.380 60.380 60.473 -0.093 RESID 86 (S): CB 64.400 64.400 63.385 1.015 RESID 86 (S): H 7.617 7.617 8.004 -0.387 RESID 87 (S): N 115.392 115.392 115.049 0.343 RESID 87 (S): HA 4.345 4.345 4.458 -0.114 RESID 87 (S): C 174.534 174.534 174.340 0.194 RESID 87 (S): CA 59.820 59.820 60.340 -0.520 RESID 87 (S): CB 64.340 64.340 64.006 0.334 RESID 87 (S): H 7.644 7.644 7.786 -0.142 RESID 88 (D): N 120.295 120.295 119.891 0.404 RESID 88 (D): HA 4.604 4.604 4.795 -0.191 RESID 88 (D): C 175.618 175.618 176.040 -0.422 RESID 88 (D): CA 54.010 54.010 53.447 0.563 RESID 88 (D): CB 41.020 41.020 43.057 -2.037 RESID 88 (D): H 7.104 7.104 7.670 -0.566 RESID 89 (G): N 111.841 111.841 111.673 0.168 RESID 89 (G): C 176.171 176.171 175.222 0.949 RESID 89 (G): CA 47.680 47.680 46.450 1.230 RESID 89 (G): H 9.325 9.325 8.845 0.480 RESID 90 (M): N 117.877 117.877 117.812 0.065 RESID 90 (M): HA 4.075 4.075 4.384 -0.309 RESID 90 (M): C 178.456 178.456 177.843 0.613 RESID 90 (M): CA 56.400 56.400 56.181 0.219 RESID 90 (M): CB 30.540 30.540 32.343 -1.803 RESID 90 (M): H 8.593 8.593 7.951 0.642 RESID 91 (L): N 118.027 118.027 118.576 -0.549 RESID 91 (L): HA 4.279 4.279 4.191 0.088 RESID 91 (L): C 176.298 176.298 177.126 -0.828 RESID 91 (L): CA 55.460 55.460 56.388 -0.928 RESID 91 (L): CB 43.130 43.130 42.065 1.065 RESID 91 (L): H 8.224 8.224 7.644 0.580 RESID 92 (V): N 120.960 120.960 117.048 3.912 RESID 92 (V): HA 4.001 4.001 4.086 -0.085 RESID 92 (V): C 175.990 175.990 176.314 -0.324 RESID 92 (V): CA 61.150 61.150 62.440 -1.290 RESID 92 (V): CB 32.270 32.270 32.431 -0.161 RESID 92 (V): H 7.093 7.093 7.140 -0.047 RESID 93 (K): N 130.687 130.687 125.169 5.518 RESID 93 (K): HA 3.706 3.706 4.143 -0.437 RESID 93 (K): C 171.855 171.855 176.921 -5.066 RESID 93 (K): CA 57.920 57.920 56.382 1.538 RESID 93 (K): CB 32.800 32.800 31.444 1.356 RESID 93 (K): H 8.442 8.442 8.201 0.241 RESID 94 (R): N 115.791 115.791 124.009 -8.218 RESID 94 (R): H 7.676 7.676 8.306 -0.630 RESID 95 (P): C 175.108 175.108 175.233 -0.125 RESID 96 (L): N 128.494 128.494 125.768 2.726 RESID 96 (L): HA 4.981 4.981 5.282 -0.301 RESID 96 (L): C 173.216 173.216 174.185 -0.969 RESID 96 (L): CA 54.870 54.870 53.294 1.576 RESID 96 (L): CB 43.660 43.660 46.807 -3.147 RESID 96 (L): H 8.246 8.246 8.297 -0.051 RESID 97 (A): N 131.035 131.035 126.226 4.809 RESID 97 (A): HA 5.870 5.870 5.367 0.503 RESID 97 (A): C 174.938 174.938 174.965 -0.027 RESID 97 (A): CA 49.850 49.850 51.324 -1.474 RESID 97 (A): CB 20.070 20.070 22.022 -1.952 RESID 97 (A): H 8.839 8.839 8.884 -0.045 RESID 98 (V): N 119.830 119.830 124.751 -4.921 RESID 98 (V): HA 5.556 5.556 5.257 0.299 RESID 98 (V): C 173.896 173.896 173.713 0.183 RESID 98 (V): CA 59.270 59.270 60.150 -0.880 RESID 98 (V): CB 35.970 35.970 36.374 -0.404 RESID 98 (V): H 8.824 8.824 8.845 -0.021 RESID 99 (M): N 127.537 127.537 128.511 -0.974 RESID 99 (M): HA 4.430 4.430 4.908 -0.478 RESID 99 (M): CA 56.710 56.710 54.472 2.238 RESID 99 (M): CB 31.050 31.050 32.923 -1.873 RESID 99 (M): H 8.873 8.873 9.192 -0.319 RESID 100 (G): C 173.024 173.024 174.671 -1.647 RESID 100 (G): CA 47.970 47.970 47.318 0.652 RESID 101 (D): N 124.308 124.308 123.453 0.855 RESID 101 (D): HA 4.199 4.199 4.769 -0.570 RESID 101 (D): C 175.172 175.172 176.524 -1.352 RESID 101 (D): CA 53.310 53.310 53.875 -0.565 RESID 101 (D): CB 40.170 40.170 41.295 -1.125 RESID 101 (D): H 8.257 8.257 8.189 0.068 RESID 102 (K): N 121.002 121.002 120.131 0.871 RESID 102 (K): HA 4.406 4.406 4.687 -0.281 RESID 102 (K): C 174.257 174.257 174.171 0.086 RESID 102 (K): CA 55.370 55.370 54.851 0.519 RESID 102 (K): CB 36.230 36.230 35.474 0.756 RESID 102 (K): H 8.108 8.108 7.987 0.121 RESID 103 (I): N 118.488 118.488 120.917 -2.429 RESID 103 (I): HA 5.859 5.859 5.135 0.724 RESID 103 (I): C 173.652 173.652 174.057 -0.405 RESID 103 (I): CA 58.620 58.620 59.838 -1.218 RESID 103 (I): CB 42.250 42.250 42.148 0.103 RESID 103 (I): H 8.038 8.038 8.139 -0.101 RESID 104 (T): N 115.441 115.441 118.888 -3.447 RESID 104 (T): HA 4.524 4.524 4.604 -0.080 RESID 104 (T): C 173.503 173.503 172.979 0.524 RESID 104 (T): CA 60.660 60.660 60.526 0.134 RESID 104 (T): CB 72.460 72.460 71.407 1.053 RESID 104 (T): H 9.360 9.360 9.016 0.344 RESID 105 (L): N 123.352 123.352 127.069 -3.717 RESID 105 (L): HA 5.023 5.023 4.616 0.407 RESID 105 (L): C 178.860 178.860 178.262 0.598 RESID 105 (L): CA 53.040 53.040 54.257 -1.217 RESID 105 (L): CB 44.290 44.290 44.266 0.024 RESID 105 (L): H 8.857 8.857 8.599 0.258 RESID 106 (G): N 108.363 108.363 111.312 -2.949 RESID 106 (G): C 172.100 172.100 173.186 -1.086 RESID 106 (G): CA 44.870 44.870 46.089 -1.219 RESID 106 (G): H 8.241 8.241 8.515 -0.274 RESID 107 (F): HA 4.688 4.688 4.973 -0.285 RESID 107 (F): CA 58.000 58.000 55.971 2.029 RESID 107 (F): CB 41.620 41.620 39.141 2.479 RESID 108 (K): N 129.677 129.677 128.043 1.634 RESID 108 (K): HA 3.902 3.902 4.439 -0.537 RESID 108 (K): CA 54.650 54.650 55.084 -0.434 RESID 108 (K): CB 34.130 34.130 32.396 1.734 RESID 108 (K): H 7.351 7.351 8.732 -1.381 RESID 109 (E): HA 2.960 2.960 3.386 -0.426 RESID 109 (E): C 177.255 177.255 177.637 -0.382 RESID 109 (E): CA 60.840 60.840 59.529 1.311 RESID 109 (E): CB 29.300 29.300 29.280 0.020 RESID 110 (D): N 115.831 115.831 119.293 -3.462 RESID 110 (D): HA 4.157 4.157 4.334 -0.177 RESID 110 (D): C 178.456 178.456 178.553 -0.097 RESID 110 (D): CA 56.910 56.910 57.366 -0.456 RESID 110 (D): CB 39.210 39.210 40.471 -1.261 RESID 110 (D): H 8.654 8.654 8.319 0.335 RESID 111 (Q): N 119.458 119.458 118.359 1.099 RESID 111 (Q): HA 4.081 4.081 3.947 0.134 RESID 111 (Q): C 179.189 179.189 178.568 0.621 RESID 111 (Q): CA 58.140 58.140 58.490 -0.350 RESID 111 (Q): CB 28.850 28.850 28.084 0.766 RESID 111 (Q): H 6.993 6.993 7.808 -0.815 RESID 112 (Y): N 124.973 124.973 119.692 5.281 RESID 112 (Y): HA 3.927 3.927 4.068 -0.141 RESID 112 (Y): C 178.254 178.254 177.981 0.273 RESID 112 (Y): CA 62.690 62.690 62.416 0.274 RESID 112 (Y): CB 36.660 36.660 38.422 -1.762 RESID 112 (Y): H 8.289 8.289 8.459 -0.170 RESID 113 (K): N 118.329 118.329 118.643 -0.314 RESID 113 (K): HA 3.913 3.913 4.032 -0.119 RESID 113 (K): C 178.296 178.296 179.001 -0.705 RESID 113 (K): CA 60.080 60.080 58.828 1.252 RESID 113 (K): CB 32.810 32.810 31.678 1.132 RESID 113 (K): H 8.310 8.310 8.083 0.227 RESID 114 (E): N 115.605 115.605 119.729 -4.124 RESID 114 (E): HA 3.896 3.896 4.184 -0.288 RESID 114 (E): C 177.308 177.308 178.212 -0.904 RESID 114 (E): CA 58.310 58.310 58.768 -0.458 RESID 114 (E): CB 30.140 30.140 29.317 0.823 RESID 114 (E): H 7.603 7.603 7.917 -0.314 RESID 115 (T): N 112.256 112.256 113.814 -1.558 RESID 115 (T): HA 3.666 3.666 4.087 -0.421 RESID 115 (T): C 174.672 174.672 175.345 -0.673 RESID 115 (T): CA 65.710 65.710 65.054 0.656 RESID 115 (T): CB 68.700 68.700 69.018 -0.318 RESID 115 (T): H 7.591 7.591 8.017 -0.426 RESID 116 (W): N 116.495 116.495 120.128 -3.633 RESID 116 (W): HA 5.303 5.303 4.650 0.653 RESID 116 (W): C 176.553 176.553 176.843 -0.290 RESID 116 (W): CA 55.620 55.620 58.027 -2.407 RESID 116 (W): CB 31.430 31.430 29.895 1.535 RESID 116 (W): H 7.661 7.661 7.670 -0.009 RESID 117 (L): N 116.588 116.588 117.809 -1.221 RESID 117 (L): HA 4.602 4.602 4.465 0.137 RESID 117 (L): C 175.788 175.788 177.479 -1.691 RESID 117 (L): CA 53.860 53.860 55.043 -1.183 RESID 117 (L): CB 40.880 40.880 42.016 -1.136 RESID 117 (L): H 6.922 6.922 7.455 -0.533 N HA C CA CB H RESID 3 (K): 2.187 -0.085 -2.228 2.382 1.716 -0.246 RESID 4 (F): 0.762 -0.125 -1.726 0.426 3.182 0.175 RESID 5 (Y): -1.809 0.014 0.694 -0.141 -0.518 0.788 RESID 6 (Q): -1.240 -0.329 -1.570 -1.224 -2.391 0.065 RESID 7 (Y): -5.102 0.263 ----- -2.752 1.342 -1.527 RESID 12 (T): ----- -0.017 -0.104 0.045 0.007 ----- RESID 13 (C): -3.100 0.034 -1.605 1.703 6.895 0.718 RESID 14 (K): -0.629 0.137 0.301 -0.265 0.353 0.327 RESID 15 (K): 0.694 -0.293 -0.845 0.565 0.707 0.379 RESID 16 (A): 1.332 -1.146 -1.182 -0.466 1.173 -0.277 RESID 17 (A): -0.371 -0.149 -0.626 0.156 -0.874 0.187 RESID 18 (K): -3.357 -0.133 0.085 0.298 -0.001 -0.195 RESID 19 (F): 0.335 -0.132 -0.487 0.726 -0.100 -0.341 RESID 20 (L): -0.256 0.162 1.308 0.301 -0.881 -0.001 RESID 21 (D): 0.161 0.083 1.900 0.233 -0.550 0.756 RESID 22 (E): 3.563 -0.317 0.158 0.315 -1.058 0.784 RESID 23 (Y): -1.555 -0.177 0.261 0.635 0.710 -0.300 RESID 24 (G): 2.886 ----- -0.067 1.573 ----- 0.434 RESID 25 (V): 1.954 0.029 0.509 -0.963 0.747 0.537 RESID 26 (S): -1.678 -0.122 0.563 0.191 0.157 -0.094 RESID 27 (Y): -2.119 -0.153 -2.369 1.056 -0.367 -0.233 RESID 28 (E): 1.760 0.008 ----- -0.740 1.005 0.292 RESID 29 (P): ----- 0.676 1.153 -1.110 0.797 ----- RESID 30 (I): 6.971 -0.377 0.518 1.713 1.072 0.901 RESID 31 (D): 5.423 -0.519 -1.041 -1.369 1.431 0.022 RESID 32 (I): -0.001 -0.125 -2.360 -0.856 2.107 0.967 RESID 33 (V): 5.878 -0.305 0.007 1.263 1.241 0.452 RESID 34 (Q): 1.341 -0.177 0.042 0.071 0.854 0.519 RESID 35 (H): -1.332 0.203 -0.747 -1.241 0.057 0.498 RESID 36 (T): 0.507 -0.358 ----- 0.149 1.440 0.178 RESID 37 (P): ----- -0.107 -1.370 0.584 -2.103 ----- RESID 38 (T): -1.888 -0.093 -0.595 -1.349 1.448 0.270 RESID 39 (I): -1.438 -0.145 0.005 1.476 0.512 0.083 RESID 40 (N): -1.243 -0.108 0.798 -0.029 0.428 -0.310 RESID 41 (E): 1.361 -0.141 1.045 0.737 0.610 0.186 RESID 42 (F): -0.418 0.072 0.929 1.075 0.532 0.347 RESID 43 (K): 0.979 -0.162 0.891 1.423 0.325 0.523 RESID 44 (T): 1.102 -0.206 -1.300 0.258 0.096 -0.011 RESID 45 (I): 3.286 -0.086 2.339 1.164 1.341 0.343 RESID 46 (I): 2.093 -0.412 -0.010 1.094 0.255 0.584 RESID 47 (A): 0.936 -0.000 1.437 0.056 0.014 0.378 RESID 48 (N): -1.267 -0.170 -0.047 -0.075 -0.486 0.485 RESID 49 (T): -4.051 0.002 0.756 -0.892 1.737 -0.047 RESID 50 (G): 0.343 ----- -0.666 0.679 ----- 0.480 RESID 51 (V): 1.030 -0.307 -2.658 0.283 -1.472 -0.116 RESID 52 (E): 0.111 -0.154 1.413 -0.060 0.321 -0.618 RESID 53 (I): -0.725 -0.340 0.411 2.066 -0.215 -0.410 RESID 54 (N): -0.630 -0.374 1.470 -0.306 -1.145 0.180 RESID 55 (K): -1.038 -0.090 -0.116 -0.631 0.385 0.151 RESID 56 (L): -3.947 -0.263 -0.069 0.334 0.331 0.475 RESID 57 (F): -2.651 -0.222 -0.181 -0.228 0.984 -0.531 RESID 58 (N): -1.289 -0.099 ----- -2.387 -1.428 0.183 RESID 60 (H): ----- 0.154 0.186 -1.193 0.791 ----- RESID 61 (G): 1.102 ----- ----- 0.239 ----- -0.431 RESID 63 (K): ----- -0.258 -1.045 -0.045 -1.789 ----- RESID 64 (Y): -0.466 -0.394 1.908 -0.800 0.249 -0.622 RESID 65 (R): 2.538 0.084 1.858 1.323 0.858 -0.657 RESID 66 (E): 1.834 -0.270 0.988 0.720 0.130 1.050 RESID 67 (L): -0.783 -0.395 0.525 0.164 -0.375 0.067 RESID 68 (D): 1.950 0.318 1.187 -0.305 1.225 0.434 RESID 69 (L): -2.672 -0.311 -0.677 0.231 -2.264 -0.069 RESID 70 (K): 1.539 0.309 -0.343 0.891 0.509 1.153 RESID 71 (N): -3.495 0.313 -0.086 -1.587 1.484 -0.766 RESID 72 (K): -0.433 -0.042 0.435 -0.396 1.298 0.565 RESID 73 (L): 0.253 -0.385 -0.274 1.585 -0.848 0.400 RESID 74 (Q): -1.306 0.042 -0.240 -0.669 -0.366 0.218 RESID 75 (T): -5.590 -0.042 0.129 0.038 -0.192 0.059 RESID 76 (L): 1.974 -0.240 1.264 1.112 0.959 -0.647 RESID 77 (S): 5.438 -0.064 -0.192 -0.324 -0.735 0.946 RESID 78 (D): 0.499 -0.188 0.382 0.374 -1.231 0.140 RESID 79 (D): -1.491 -0.133 1.261 0.685 -0.564 -0.433 RESID 80 (E): 1.185 -0.401 1.399 0.612 1.244 0.119 RESID 81 (K): -0.373 -0.445 -1.122 1.282 1.109 0.679 RESID 82 (L): -1.982 0.050 0.103 -0.360 0.177 0.343 RESID 83 (E): 0.570 -0.218 -0.375 0.028 -0.119 0.248 RESID 84 (L): -0.162 -0.031 0.061 0.261 0.440 -0.283 RESID 85 (L): 0.444 -0.320 -3.162 0.560 1.291 -0.032 RESID 86 (S): -7.241 -0.466 0.435 -0.093 1.015 -0.387 RESID 87 (S): 0.343 -0.114 0.194 -0.520 0.334 -0.142 RESID 88 (D): 0.404 -0.191 -0.422 0.563 -2.037 -0.566 RESID 89 (G): 0.168 ----- 0.949 1.230 ----- 0.480 RESID 90 (M): 0.065 -0.309 0.613 0.219 -1.803 0.642 RESID 91 (L): -0.549 0.088 -0.828 -0.928 1.065 0.580 RESID 92 (V): 3.912 -0.085 -0.324 -1.290 -0.161 -0.047 RESID 93 (K): 5.518 -0.437 -5.066 1.538 1.356 0.241 RESID 94 (R): -8.218 ----- ----- ----- ----- -0.630 RESID 95 (P): ----- ----- -0.125 ----- ----- ----- RESID 96 (L): 2.726 -0.301 -0.969 1.576 -3.147 -0.051 RESID 97 (A): 4.809 0.503 -0.027 -1.474 -1.952 -0.045 RESID 98 (V): -4.921 0.299 0.183 -0.880 -0.404 -0.021 RESID 99 (M): -0.974 -0.478 ----- 2.238 -1.873 -0.319 RESID 100 (G): ----- ----- -1.647 0.652 ----- ----- RESID 101 (D): 0.855 -0.570 -1.352 -0.565 -1.125 0.068 RESID 102 (K): 0.871 -0.281 0.086 0.519 0.756 0.121 RESID 103 (I): -2.429 0.724 -0.405 -1.218 0.103 -0.101 RESID 104 (T): -3.447 -0.080 0.524 0.134 1.053 0.344 RESID 105 (L): -3.717 0.407 0.598 -1.217 0.024 0.258 RESID 106 (G): -2.949 ----- -1.086 -1.219 ----- -0.274 RESID 107 (F): ----- -0.285 ----- 2.029 2.479 ----- RESID 108 (K): 1.634 -0.537 ----- -0.434 1.734 -1.381 RESID 109 (E): ----- -0.426 -0.382 1.311 0.020 ----- RESID 110 (D): -3.462 -0.177 -0.097 -0.456 -1.261 0.335 RESID 111 (Q): 1.099 0.134 0.621 -0.350 0.766 -0.815 RESID 112 (Y): 5.281 -0.141 0.273 0.274 -1.762 -0.170 RESID 113 (K): -0.314 -0.119 -0.705 1.252 1.132 0.227 RESID 114 (E): -4.124 -0.288 -0.904 -0.458 0.823 -0.314 RESID 115 (T): -1.558 -0.421 -0.673 0.656 -0.318 -0.426 RESID 116 (W): -3.633 0.653 -0.290 -2.407 1.535 -0.009 RESID 117 (L): -1.221 0.137 -1.691 -1.183 -1.136 -0.533 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 101 Average Difference: 0.135 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 114 Average Difference: 0.090 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 101 Average Difference: 0.135 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 108 Average Difference: -0.117 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 102 Average Difference: -0.251 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 101 Average Difference: -0.072 +/- 0.489 ppm