For BMRB entry 25927: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.250 -0.837 RESID 2 (V): HA 4.132 4.132 3.903 0.229 RESID 2 (V): C 175.957 175.957 175.445 0.512 RESID 2 (V): CA 62.517 62.517 64.726 -2.209 RESID 2 (V): CB 32.676 32.676 30.678 1.998 RESID 2 (V): H 8.453 8.453 8.696 -0.243 RESID 3 (E): N 125.255 125.255 120.615 4.640 RESID 3 (E): HA 4.348 4.348 5.012 -0.664 RESID 3 (E): C 176.154 176.154 174.894 1.260 RESID 3 (E): CA 56.469 56.469 55.303 1.166 RESID 3 (E): CB 30.382 30.382 32.233 -1.851 RESID 3 (E): H 8.587 8.587 8.197 0.390 RESID 4 (V): N 121.132 121.132 123.321 -2.189 RESID 4 (V): HA 4.121 4.121 4.266 -0.145 RESID 4 (V): C 175.762 175.762 175.256 0.506 RESID 4 (V): CA 62.028 62.028 61.642 0.386 RESID 4 (V): CB 33.056 33.056 34.228 -1.172 RESID 4 (V): H 8.172 8.172 8.302 -0.130 RESID 5 (E): N 125.223 125.223 124.479 0.744 RESID 5 (E): HA 4.324 4.324 4.251 0.073 RESID 5 (E): C 176.006 176.006 176.213 -0.207 RESID 5 (E): CA 56.389 56.389 56.605 -0.216 RESID 5 (E): CB 30.419 30.419 28.050 2.369 RESID 5 (E): H 8.472 8.472 8.731 -0.259 RESID 6 (V): N 123.435 123.435 121.104 2.331 RESID 6 (V): HA 4.436 4.436 3.941 0.495 RESID 6 (V): CA 59.746 59.746 64.597 -4.851 RESID 6 (V): CB 32.738 32.738 30.755 1.983 RESID 6 (V): H 8.288 8.288 8.045 0.243 RESID 7 (P): HA 4.436 4.436 4.593 -0.157 RESID 7 (P): C 177.461 177.461 176.498 0.963 RESID 7 (P): CA 63.345 63.345 62.339 1.006 RESID 7 (P): CB 32.304 32.304 32.743 -0.439 RESID 8 (G): N 108.925 108.925 106.430 2.495 RESID 8 (G): C 173.995 173.995 173.287 0.708 RESID 8 (G): CA 45.426 45.426 44.918 0.508 RESID 8 (G): H 8.334 8.334 8.219 0.115 RESID 9 (L): N 121.559 121.559 121.177 0.382 RESID 9 (L): HA 4.459 4.459 4.750 -0.290 RESID 9 (L): C 176.870 176.870 175.750 1.120 RESID 9 (L): CA 55.621 55.621 54.400 1.222 RESID 9 (L): CB 43.048 43.048 42.176 0.872 RESID 9 (L): H 8.150 8.150 8.519 -0.369 RESID 10 (L): N 122.690 122.690 123.635 -0.945 RESID 10 (L): HA 5.161 5.161 4.456 0.705 RESID 10 (L): C 177.427 177.427 177.043 0.384 RESID 10 (L): CA 53.862 53.862 55.469 -1.607 RESID 10 (L): CB 43.648 43.648 41.308 2.340 RESID 10 (L): H 8.348 8.348 7.941 0.407 RESID 11 (T): N 124.118 124.118 121.097 3.021 RESID 11 (T): HA 4.295 4.295 4.437 -0.142 RESID 11 (T): C 172.853 172.853 173.913 -1.060 RESID 11 (T): CA 63.577 63.577 61.263 2.314 RESID 11 (T): CB 69.325 69.325 70.760 -1.435 RESID 11 (T): H 9.186 9.186 8.229 0.957 RESID 12 (D): N 127.226 127.226 125.696 1.530 RESID 12 (D): HA 4.297 4.297 3.826 0.471 RESID 12 (D): C 176.060 176.060 175.838 0.222 RESID 12 (D): CA 53.779 53.779 53.528 0.251 RESID 12 (D): CB 39.044 39.044 37.946 1.098 RESID 12 (D): H 8.880 8.880 8.413 0.467 RESID 13 (H): N 127.146 127.146 121.920 5.226 RESID 13 (H): HA 5.308 5.308 4.498 0.810 RESID 13 (H): C 175.365 175.365 173.857 1.508 RESID 13 (H): CA 53.158 53.158 55.450 -2.292 RESID 13 (H): CB 28.954 28.954 27.788 1.166 RESID 13 (H): H 8.867 8.867 7.905 0.962 RESID 14 (T): N 112.885 112.885 110.091 2.794 RESID 14 (T): HA 4.522 4.522 4.656 -0.134 RESID 14 (T): C 174.626 174.626 174.318 0.308 RESID 14 (T): CA 63.245 63.245 60.665 2.580 RESID 14 (T): CB 70.178 70.178 70.956 -0.778 RESID 14 (T): H 8.583 8.583 7.737 0.846 RESID 15 (V): N 113.207 113.207 119.970 -6.763 RESID 15 (V): HA 4.645 4.645 4.567 0.078 RESID 15 (V): C 175.216 175.216 174.479 0.737 RESID 15 (V): CA 62.263 62.263 61.313 0.950 RESID 15 (V): CB 35.380 35.380 32.807 2.573 RESID 15 (V): H 9.104 9.104 8.324 0.780 RESID 16 (S): N 122.970 122.970 115.048 7.922 RESID 16 (S): HA 4.196 4.196 4.694 -0.498 RESID 16 (S): C 174.515 174.515 175.742 -1.227 RESID 16 (S): CA 57.126 57.126 55.797 1.329 RESID 16 (S): CB 67.073 67.073 65.330 1.743 RESID 16 (S): H 9.340 9.340 7.680 1.660 RESID 17 (S): N 116.643 116.643 121.315 -4.672 RESID 17 (S): HA 4.157 4.157 4.293 -0.136 RESID 17 (S): C 176.576 176.576 175.305 1.271 RESID 17 (S): CA 62.451 62.451 61.156 1.295 RESID 17 (S): CB 62.539 62.539 63.160 -0.621 RESID 17 (S): H 8.926 8.926 8.836 0.090 RESID 18 (I): N 120.198 120.198 115.328 4.870 RESID 18 (I): HA 4.071 4.071 4.448 -0.377 RESID 18 (I): C 177.925 177.925 177.646 0.279 RESID 18 (I): CA 64.381 64.381 62.287 2.094 RESID 18 (I): CB 37.580 37.580 38.191 -0.611 RESID 18 (I): H 7.848 7.848 7.649 0.199 RESID 19 (G): N 111.905 111.905 108.893 3.012 RESID 19 (G): C 176.153 176.153 176.209 -0.056 RESID 19 (G): CA 46.840 46.840 47.289 -0.449 RESID 19 (G): H 7.921 7.921 8.143 -0.222 RESID 20 (H): N 120.808 120.808 121.491 -0.683 RESID 20 (H): HA 4.762 4.762 4.558 0.204 RESID 20 (H): C 178.606 178.606 177.279 1.327 RESID 20 (H): CA 57.858 57.858 59.447 -1.589 RESID 20 (H): CB 27.715 27.715 30.239 -2.524 RESID 20 (H): H 8.842 8.842 8.622 0.220 RESID 21 (D): N 121.572 121.572 120.263 1.309 RESID 21 (D): HA 4.534 4.534 4.508 0.026 RESID 21 (D): C 179.630 179.630 178.326 1.304 RESID 21 (D): CA 57.505 57.505 57.836 -0.331 RESID 21 (D): CB 39.765 39.765 40.859 -1.094 RESID 21 (D): H 8.592 8.592 7.754 0.838 RESID 22 (F): N 123.889 123.889 122.707 1.182 RESID 22 (F): HA 4.095 4.095 4.126 -0.031 RESID 22 (F): C 175.647 175.647 176.678 -1.031 RESID 22 (F): CA 62.928 62.928 62.033 0.895 RESID 22 (F): CB 39.147 39.147 39.331 -0.184 RESID 22 (F): H 8.790 8.790 8.832 -0.042 RESID 23 (Y): N 119.855 119.855 119.894 -0.039 RESID 23 (Y): HA 3.781 3.781 3.991 -0.210 RESID 23 (Y): C 177.585 177.585 177.350 0.235 RESID 23 (Y): CA 62.973 62.973 62.818 0.155 RESID 23 (Y): CB 38.379 38.379 38.320 0.059 RESID 23 (Y): H 9.008 9.008 7.989 1.019 RESID 24 (R): N 120.673 120.673 118.479 2.194 RESID 24 (R): HA 3.718 3.718 3.844 -0.126 RESID 24 (R): C 177.149 177.149 178.627 -1.478 RESID 24 (R): CA 59.360 59.360 59.064 0.296 RESID 24 (R): CB 30.434 30.434 30.282 0.152 RESID 24 (R): H 8.576 8.576 7.687 0.889 RESID 25 (A): N 120.718 120.718 122.960 -2.242 RESID 25 (A): HA 4.111 4.111 4.094 0.017 RESID 25 (A): C 179.502 179.502 179.172 0.330 RESID 25 (A): CA 54.810 54.810 54.856 -0.046 RESID 25 (A): CB 19.390 19.390 18.546 0.844 RESID 25 (A): H 8.080 8.080 8.473 -0.393 RESID 26 (F): N 118.193 118.193 119.174 -0.981 RESID 26 (F): HA 3.498 3.498 3.876 -0.378 RESID 26 (F): C 177.120 177.120 176.784 0.336 RESID 26 (F): CA 61.297 61.297 60.577 0.720 RESID 26 (F): CB 39.907 39.907 39.018 0.889 RESID 26 (F): H 8.467 8.467 8.193 0.274 RESID 27 (S): N 112.572 112.572 113.962 -1.390 RESID 27 (S): HA 3.845 3.845 4.239 -0.394 RESID 27 (S): C 176.828 176.828 176.499 0.329 RESID 27 (S): CA 61.656 61.656 61.015 0.641 RESID 27 (S): CB 62.952 62.952 62.878 0.074 RESID 27 (S): H 8.477 8.477 7.989 0.488 RESID 28 (D): N 119.022 119.022 121.557 -2.535 RESID 28 (D): HA 4.424 4.424 4.487 -0.064 RESID 28 (D): C 177.325 177.325 177.345 -0.020 RESID 28 (D): CA 56.657 56.657 56.415 0.242 RESID 28 (D): CB 41.274 41.274 40.934 0.341 RESID 28 (D): H 8.019 8.019 8.178 -0.159 RESID 29 (K): N 115.330 115.330 115.269 0.061 RESID 29 (K): HA 4.359 4.359 4.320 0.039 RESID 29 (K): C 175.910 175.910 176.358 -0.448 RESID 29 (K): CA 55.164 55.164 55.260 -0.096 RESID 29 (K): CB 35.310 35.310 32.762 2.548 RESID 29 (K): H 6.910 6.910 7.490 -0.580 RESID 30 (W): N 122.847 122.847 124.168 -1.321 RESID 30 (W): HA 4.177 4.177 4.061 0.116 RESID 30 (W): C 175.188 175.188 175.289 -0.101 RESID 30 (W): CA 58.041 58.041 58.687 -0.646 RESID 30 (W): CB 29.920 29.920 29.830 0.090 RESID 30 (W): H 7.638 7.638 7.620 0.018 RESID 31 (E): N 128.182 128.182 124.494 3.688 RESID 31 (E): HA 4.159 4.159 4.029 0.130 RESID 31 (E): C 173.960 173.960 174.131 -0.171 RESID 31 (E): CA 55.114 55.114 54.777 0.337 RESID 31 (E): CB 31.083 31.083 31.962 -0.878 RESID 31 (E): H 7.426 7.426 7.306 0.120 RESID 32 (S): N 115.672 115.672 117.316 -1.644 RESID 32 (S): HA 4.100 4.100 4.547 -0.447 RESID 32 (S): C 173.864 173.864 173.723 0.141 RESID 32 (S): CA 57.344 57.344 57.452 -0.108 RESID 32 (S): CB 64.220 64.220 65.239 -1.019 RESID 32 (S): H 7.276 7.276 8.083 -0.807 RESID 33 (D): N 123.759 123.759 121.411 2.348 RESID 33 (D): HA 4.623 4.623 4.539 0.084 RESID 33 (D): C 176.175 176.175 176.387 -0.212 RESID 33 (D): CA 54.129 54.129 54.871 -0.742 RESID 33 (D): CB 40.610 40.610 41.511 -0.901 RESID 33 (D): H 8.429 8.429 8.612 -0.183 RESID 34 (Y): N 122.283 122.283 117.819 4.464 RESID 34 (Y): HA 4.574 4.574 4.450 0.124 RESID 34 (Y): C 177.025 177.025 175.789 1.236 RESID 34 (Y): CA 58.817 58.817 57.296 1.521 RESID 34 (Y): CB 39.134 39.134 38.867 0.267 RESID 34 (Y): H 8.649 8.649 7.706 0.943 RESID 35 (T): N 116.852 116.852 112.422 4.430 RESID 35 (T): HA 4.311 4.311 4.138 0.173 RESID 35 (T): C 174.704 174.704 174.088 0.616 RESID 35 (T): CA 61.364 61.364 63.164 -1.800 RESID 35 (T): CB 69.454 69.454 68.801 0.653 RESID 35 (T): H 8.067 8.067 8.411 -0.344 RESID 36 (G): N 107.698 107.698 107.242 0.456 RESID 36 (G): C 171.455 171.455 174.206 -2.751 RESID 36 (G): CA 44.518 44.518 45.053 -0.535 RESID 36 (G): H 5.732 5.732 6.530 -0.798 RESID 37 (N): N 117.424 117.424 118.938 -1.514 RESID 37 (N): HA 4.985 4.985 4.719 0.266 RESID 37 (N): C 175.393 175.393 173.669 1.724 RESID 37 (N): CA 53.833 53.833 53.273 0.560 RESID 37 (N): CB 40.513 40.513 37.251 3.262 RESID 37 (N): H 8.346 8.346 8.495 -0.149 RESID 38 (L): N 126.809 126.809 118.600 8.209 RESID 38 (L): HA 4.998 4.998 5.648 -0.650 RESID 38 (L): C 175.770 175.770 175.360 0.410 RESID 38 (L): CA 55.014 55.014 52.840 2.174 RESID 38 (L): CB 45.066 45.066 45.576 -0.510 RESID 38 (L): H 8.469 8.469 7.774 0.695 RESID 39 (T): N 119.369 119.369 114.235 5.134 RESID 39 (T): HA 4.799 4.799 4.913 -0.114 RESID 39 (T): C 172.224 172.224 172.692 -0.468 RESID 39 (T): CA 61.958 61.958 60.560 1.398 RESID 39 (T): CB 70.327 70.327 72.109 -1.782 RESID 39 (T): H 8.849 8.849 8.896 -0.047 RESID 40 (I): N 125.490 125.490 123.983 1.507 RESID 40 (I): HA 4.520 4.520 4.368 0.152 RESID 40 (I): C 173.125 173.125 173.739 -0.614 RESID 40 (I): CA 61.181 61.181 60.347 0.834 RESID 40 (I): CB 37.450 37.450 40.131 -2.681 RESID 40 (I): H 8.562 8.562 7.922 0.640 RESID 41 (N): N 124.656 124.656 124.160 0.496 RESID 41 (N): HA 4.900 4.900 5.702 -0.802 RESID 41 (N): C 173.445 173.445 174.036 -0.591 RESID 41 (N): CA 52.079 52.079 51.599 0.480 RESID 41 (N): CB 42.116 42.116 42.381 -0.265 RESID 41 (N): H 9.173 9.173 8.798 0.375 RESID 42 (E): N 120.095 120.095 121.943 -1.848 RESID 42 (E): HA 5.385 5.385 5.325 0.060 RESID 42 (E): C 173.971 173.971 175.224 -1.253 RESID 42 (E): CA 54.130 54.130 54.539 -0.409 RESID 42 (E): CB 35.457 35.457 33.634 1.823 RESID 42 (E): H 7.741 7.741 8.228 -0.487 RESID 43 (R): N 127.178 127.178 121.479 5.699 RESID 43 (R): HA 5.033 5.033 4.837 0.196 RESID 43 (R): CA 52.695 52.695 52.430 0.265 RESID 43 (R): CB 32.488 32.488 32.712 -0.224 RESID 43 (R): H 9.039 9.039 8.708 0.331 RESID 44 (P): HA 4.727 4.727 4.606 0.121 RESID 44 (P): C 176.335 176.335 175.978 0.357 RESID 44 (P): CA 63.342 63.342 62.786 0.556 RESID 44 (P): CB 32.674 32.674 32.073 0.601 RESID 45 (S): N 117.089 117.089 122.604 -5.515 RESID 45 (S): HA 4.837 4.837 4.724 0.113 RESID 45 (S): C 174.334 174.334 174.612 -0.278 RESID 45 (S): CA 56.688 56.688 57.581 -0.893 RESID 45 (S): CB 64.628 64.628 64.290 0.338 RESID 45 (S): H 8.497 8.497 8.933 -0.436 RESID 46 (A): N 126.901 126.901 127.972 -1.071 RESID 46 (A): HA 4.222 4.222 4.099 0.123 RESID 46 (A): C 178.171 178.171 178.626 -0.455 RESID 46 (A): CA 54.088 54.088 54.520 -0.432 RESID 46 (A): CB 18.592 18.592 18.720 -0.128 RESID 46 (A): H 8.780 8.780 8.765 0.015 RESID 47 (R): N 117.860 117.860 118.540 -0.680 RESID 47 (R): HA 4.410 4.410 4.190 0.220 RESID 47 (R): C 175.674 175.674 176.837 -1.163 RESID 47 (R): CA 56.252 56.252 57.463 -1.211 RESID 47 (R): CB 30.586 30.586 29.905 0.681 RESID 47 (R): H 8.381 8.381 8.316 0.065 RESID 48 (A): N 121.099 121.099 117.985 3.114 RESID 48 (A): HA 4.419 4.419 4.738 -0.319 RESID 48 (A): C 176.874 176.874 176.583 0.291 RESID 48 (A): CA 53.268 53.268 52.225 1.043 RESID 48 (A): CB 19.781 19.781 21.262 -1.481 RESID 48 (A): H 8.012 8.012 8.238 -0.226 RESID 49 (G): N 106.126 106.126 107.186 -1.060 RESID 49 (G): C 172.803 172.803 172.073 0.730 RESID 49 (G): CA 44.490 44.490 45.971 -1.481 RESID 49 (G): H 7.946 7.946 8.528 -0.582 RESID 50 (S): N 113.972 113.972 116.076 -2.104 RESID 50 (S): HA 4.736 4.736 5.128 -0.392 RESID 50 (S): C 171.367 171.367 172.579 -1.212 RESID 50 (S): CA 57.165 57.165 56.165 1.000 RESID 50 (S): CB 66.797 66.797 66.261 0.536 RESID 50 (S): H 7.631 7.631 8.172 -0.541 RESID 51 (W): N 121.787 121.787 123.392 -1.605 RESID 51 (W): HA 4.856 4.856 4.190 0.666 RESID 51 (W): C 176.055 176.055 175.834 0.221 RESID 51 (W): CA 56.793 56.793 57.303 -0.510 RESID 51 (W): CB 30.534 30.534 30.488 0.046 RESID 51 (W): H 8.588 8.588 8.590 -0.002 RESID 52 (I): N 126.898 126.898 124.818 2.080 RESID 52 (I): HA 5.071 5.071 4.819 0.252 RESID 52 (I): C 175.754 175.754 175.135 0.619 RESID 52 (I): CA 56.733 56.733 58.557 -1.824 RESID 52 (I): CB 38.355 38.355 38.255 0.100 RESID 52 (I): H 8.963 8.963 9.080 -0.117 RESID 53 (T): N 116.271 116.271 123.713 -7.442 RESID 53 (T): HA 5.095 5.095 4.790 0.305 RESID 53 (T): C 173.382 173.382 172.833 0.549 RESID 53 (T): CA 59.290 59.290 61.770 -2.480 RESID 53 (T): CB 71.819 71.819 70.897 0.922 RESID 53 (T): H 8.371 8.371 9.150 -0.779 RESID 54 (I): N 124.947 124.947 129.694 -4.747 RESID 54 (I): HA 5.183 5.183 5.097 0.086 RESID 54 (I): C 175.952 175.952 173.894 2.058 RESID 54 (I): CA 60.594 60.594 58.322 2.272 RESID 54 (I): CB 38.617 38.617 40.839 -2.222 RESID 54 (I): H 9.056 9.056 9.044 0.012 RESID 55 (T): N 118.298 118.298 123.123 -4.825 RESID 55 (T): HA 5.458 5.458 5.118 0.340 RESID 55 (T): C 173.980 173.980 173.574 0.406 RESID 55 (T): CA 58.717 58.717 59.780 -1.063 RESID 55 (T): CB 71.839 71.839 71.029 0.810 RESID 55 (T): H 9.250 9.250 8.882 0.368 RESID 56 (V): N 120.047 120.047 126.010 -5.963 RESID 56 (V): HA 4.420 4.420 4.704 -0.284 RESID 56 (V): C 176.226 176.226 176.521 -0.295 RESID 56 (V): CA 61.041 61.041 61.723 -0.682 RESID 56 (V): CB 33.761 33.761 31.997 1.764 RESID 56 (V): H 8.435 8.435 8.900 -0.465 RESID 57 (N): N 125.479 125.479 126.880 -1.401 RESID 57 (N): HA 4.195 4.195 4.264 -0.069 RESID 57 (N): C 175.026 175.026 175.563 -0.537 RESID 57 (N): CA 55.696 55.696 56.569 -0.873 RESID 57 (N): CB 36.999 36.999 37.353 -0.354 RESID 57 (N): H 9.199 9.199 9.407 -0.208 RESID 58 (Q): N 116.897 116.897 116.305 0.592 RESID 58 (Q): HA 4.186 4.186 4.487 -0.301 RESID 58 (Q): C 175.237 175.237 174.777 0.460 RESID 58 (Q): CA 56.839 56.839 55.495 1.345 RESID 58 (Q): CB 28.583 28.583 31.067 -2.484 RESID 58 (Q): H 8.576 8.576 8.250 0.326 RESID 59 (D): N 122.465 122.465 122.808 -0.343 RESID 59 (D): HA 4.716 4.716 4.897 -0.181 RESID 59 (D): C 175.302 175.302 174.477 0.825 RESID 59 (D): CA 54.133 54.133 53.737 0.396 RESID 59 (D): CB 41.453 41.453 44.164 -2.711 RESID 59 (D): H 8.343 8.343 8.248 0.095 RESID 60 (V): N 124.577 124.577 123.393 1.184 RESID 60 (V): HA 3.877 3.877 4.136 -0.259 RESID 60 (V): C 176.802 176.802 175.453 1.349 RESID 60 (V): CA 63.781 63.781 62.959 0.822 RESID 60 (V): CB 31.734 31.734 32.714 -0.980 RESID 60 (V): H 8.754 8.754 8.709 0.045 RESID 61 (I): N 123.852 123.852 123.931 -0.079 RESID 61 (I): HA 4.519 4.519 4.562 -0.043 RESID 61 (I): C 175.073 175.073 175.105 -0.032 RESID 61 (I): CA 60.599 60.599 61.245 -0.646 RESID 61 (I): CB 38.970 38.970 40.131 -1.161 RESID 61 (I): H 8.984 8.984 8.048 0.936 RESID 62 (F): N 119.927 119.927 120.849 -0.922 RESID 62 (F): HA 4.646 4.646 4.861 -0.215 RESID 62 (F): C 171.958 171.958 172.810 -0.852 RESID 62 (F): CA 58.371 58.371 57.417 0.954 RESID 62 (F): CB 42.810 42.810 42.720 0.090 RESID 62 (F): H 7.557 7.557 7.601 -0.044 RESID 63 (Q): N 125.524 125.524 122.715 2.809 RESID 63 (Q): HA 5.109 5.109 4.814 0.295 RESID 63 (Q): C 172.837 172.837 173.541 -0.704 RESID 63 (Q): CA 53.762 53.762 53.891 -0.129 RESID 63 (Q): CB 32.680 32.680 32.771 -0.091 RESID 63 (Q): H 7.389 7.389 7.698 -0.309 RESID 64 (T): N 115.981 115.981 114.942 1.039 RESID 64 (T): HA 4.428 4.428 4.535 -0.107 RESID 64 (T): C 169.980 169.980 172.141 -2.161 RESID 64 (T): CA 60.555 60.555 60.989 -0.434 RESID 64 (T): CB 69.083 69.083 71.824 -2.741 RESID 64 (T): H 8.588 8.588 8.734 -0.146 RESID 65 (F): N 125.997 125.997 123.575 2.422 RESID 65 (F): HA 4.414 4.414 4.580 -0.166 RESID 65 (F): C 173.940 173.940 174.485 -0.545 RESID 65 (F): CA 57.250 57.250 57.207 0.043 RESID 65 (F): CB 40.713 40.713 40.146 0.567 RESID 65 (F): H 8.054 8.054 8.299 -0.245 RESID 66 (L): N 127.935 127.935 125.681 2.254 RESID 66 (L): HA 4.452 4.452 4.573 -0.121 RESID 66 (L): C 174.502 174.502 175.171 -0.669 RESID 66 (L): CB 43.609 43.609 44.556 -0.947 RESID 66 (L): H 8.383 8.383 8.525 -0.142 RESID 67 (F): N 123.162 123.162 119.213 3.949 RESID 67 (F): HA 4.624 4.624 5.460 -0.836 RESID 67 (F): CB 39.127 39.127 40.727 -1.600 RESID 67 (F): H 8.285 8.285 8.822 -0.537 RESID 68 (P): HA 4.447 4.447 4.524 -0.077 RESID 68 (P): C 175.918 175.918 177.061 -1.143 RESID 68 (P): CA 61.623 61.623 63.885 -2.262 RESID 68 (P): CB 32.221 32.221 32.253 -0.032 RESID 69 (L): N 121.360 121.360 120.195 1.165 RESID 69 (L): HA 4.194 4.194 4.368 -0.174 RESID 69 (L): CA 55.251 55.251 55.655 -0.404 RESID 69 (L): CB 40.677 40.677 41.647 -0.970 RESID 69 (L): H 8.300 8.300 8.453 -0.153 RESID 70 (K): N 123.012 123.012 117.532 5.480 RESID 70 (K): CA 55.700 55.700 55.889 -0.189 RESID 70 (K): CB 29.720 29.720 33.341 -3.621 RESID 70 (K): H 8.156 8.156 7.755 0.401 RESID 71 (R): N 125.250 125.250 120.701 4.549 RESID 71 (R): C 179.581 179.581 176.890 2.691 RESID 71 (R): CA 57.218 57.218 56.193 1.025 RESID 71 (R): H 8.279 8.279 8.823 -0.544 RESID 72 (D): N 119.355 119.355 120.330 -0.975 RESID 72 (D): HA 4.746 4.746 4.533 0.213 RESID 72 (D): C 177.124 177.124 177.441 -0.317 RESID 72 (D): CA 55.673 55.673 56.093 -0.420 RESID 72 (D): CB 40.047 40.047 40.484 -0.437 RESID 72 (D): H 8.182 8.182 8.428 -0.246 RESID 73 (F): N 122.846 122.846 121.832 1.014 RESID 73 (F): HA 4.130 4.130 4.118 0.012 RESID 73 (F): C 176.729 176.729 176.838 -0.109 RESID 73 (F): CA 63.022 63.022 62.090 0.932 RESID 73 (F): CB 40.204 40.204 39.227 0.977 RESID 73 (F): H 8.197 8.197 8.342 -0.145 RESID 74 (E): N 118.652 118.652 118.585 0.067 RESID 74 (E): HA 3.844 3.844 3.903 -0.059 RESID 74 (E): C 179.310 179.310 178.726 0.584 RESID 74 (E): CA 60.651 60.651 59.720 0.931 RESID 74 (E): CB 28.649 28.649 29.385 -0.736 RESID 74 (E): H 9.098 9.098 9.072 0.026 RESID 75 (K): N 117.836 117.836 119.456 -1.620 RESID 75 (K): HA 4.079 4.079 4.102 -0.023 RESID 75 (K): C 179.312 179.312 179.338 -0.026 RESID 75 (K): CA 59.280 59.280 59.423 -0.143 RESID 75 (K): CB 32.343 32.343 32.248 0.095 RESID 75 (K): H 8.078 8.078 7.755 0.323 RESID 76 (T): N 118.581 118.581 117.609 0.972 RESID 76 (T): HA 4.168 4.168 4.151 0.017 RESID 76 (T): C 175.873 175.873 176.795 -0.922 RESID 76 (T): CA 67.009 67.009 66.930 0.079 RESID 76 (T): CB 68.404 68.404 68.578 -0.174 RESID 76 (T): H 8.031 8.031 8.364 -0.333 RESID 77 (V): N 122.994 122.994 121.730 1.264 RESID 77 (V): HA 3.392 3.392 3.545 -0.153 RESID 77 (V): C 177.137 177.137 177.577 -0.440 RESID 77 (V): CA 67.455 67.455 66.910 0.545 RESID 77 (V): CB 31.573 31.573 31.250 0.323 RESID 77 (V): H 7.999 7.999 8.168 -0.168 RESID 78 (V): N 117.994 117.994 118.908 -0.914 RESID 78 (V): HA 3.548 3.548 3.497 0.051 RESID 78 (V): C 177.830 177.830 177.545 0.285 RESID 78 (V): CA 67.274 67.274 66.440 0.834 RESID 78 (V): CB 31.743 31.743 31.295 0.448 RESID 78 (V): H 7.745 7.745 7.982 -0.237 RESID 79 (A): N 120.460 120.460 121.211 -0.751 RESID 79 (A): HA 4.180 4.180 4.075 0.105 RESID 79 (A): C 176.512 176.512 179.156 -2.644 RESID 79 (A): CA 55.101 55.101 54.945 0.156 RESID 79 (A): CB 18.170 18.170 18.119 0.051 RESID 79 (A): H 7.844 7.844 8.425 -0.581 RESID 80 (A): N 119.351 119.351 120.587 -1.236 RESID 80 (A): HA 2.996 2.996 3.728 -0.732 RESID 80 (A): C 180.805 180.805 179.452 1.353 RESID 80 (A): CA 54.657 54.657 54.904 -0.246 RESID 80 (A): CB 19.358 19.358 18.484 0.874 RESID 80 (A): H 8.178 8.178 8.054 0.124 RESID 81 (L): N 123.041 123.041 119.490 3.551 RESID 81 (L): HA 3.864 3.864 4.013 -0.149 RESID 81 (L): C 179.526 179.526 179.067 0.459 RESID 81 (L): CA 58.885 58.885 57.755 1.130 RESID 81 (L): CB 42.551 42.551 41.598 0.953 RESID 81 (L): H 8.469 8.469 7.255 1.214 RESID 82 (I): N 119.350 119.350 118.687 0.663 RESID 82 (I): HA 3.827 3.827 3.628 0.199 RESID 82 (I): C 179.375 179.375 178.126 1.249 RESID 82 (I): CA 64.579 64.579 65.320 -0.741 RESID 82 (I): CB 38.614 38.614 37.644 0.970 RESID 82 (I): H 7.988 7.988 7.311 0.677 RESID 83 (Q): N 118.033 118.033 118.381 -0.348 RESID 83 (Q): HA 4.193 4.193 3.920 0.273 RESID 83 (Q): C 179.932 179.932 178.624 1.308 RESID 83 (Q): CA 59.163 59.163 58.781 0.382 RESID 83 (Q): CB 28.694 28.694 28.016 0.678 RESID 83 (Q): H 8.665 8.665 8.149 0.516 RESID 84 (T): N 118.583 118.583 115.115 3.468 RESID 84 (T): HA 3.813 3.813 4.054 -0.241 RESID 84 (T): C 175.824 175.824 176.231 -0.407 RESID 84 (T): CA 68.515 68.515 67.550 0.965 RESID 84 (T): CB 67.514 67.514 68.818 -1.304 RESID 84 (T): H 8.355 8.355 8.167 0.188 RESID 85 (E): N 121.547 121.547 120.738 0.809 RESID 85 (E): HA 4.173 4.173 4.151 0.022 RESID 85 (E): C 178.637 178.637 178.570 0.067 RESID 85 (E): CA 60.376 60.376 59.103 1.273 RESID 85 (E): CB 29.212 29.212 28.986 0.226 RESID 85 (E): H 7.846 7.846 7.830 0.016 RESID 86 (E): N 118.203 118.203 119.436 -1.233 RESID 86 (E): HA 4.104 4.104 4.014 0.090 RESID 86 (E): C 179.080 179.080 178.805 0.275 RESID 86 (E): CA 59.684 59.684 59.049 0.635 RESID 86 (E): CB 29.558 29.558 29.102 0.456 RESID 86 (E): H 8.154 8.154 8.527 -0.373 RESID 87 (A): N 121.242 121.242 121.033 0.209 RESID 87 (A): HA 4.176 4.176 4.128 0.048 RESID 87 (A): C 181.299 181.299 179.239 2.060 RESID 87 (A): CA 55.216 55.216 54.824 0.392 RESID 87 (A): CB 19.233 19.233 18.684 0.549 RESID 87 (A): H 8.181 8.181 7.471 0.710 RESID 88 (L): N 119.086 119.086 117.321 1.765 RESID 88 (L): HA 3.997 3.997 4.077 -0.080 RESID 88 (L): C 179.526 179.526 178.530 0.996 RESID 88 (L): CA 57.548 57.548 56.178 1.370 RESID 88 (L): CB 41.244 41.244 41.419 -0.175 RESID 88 (L): H 8.379 8.379 7.481 0.898 RESID 89 (N): N 119.429 119.429 118.482 0.947 RESID 89 (N): HA 4.567 4.567 4.421 0.146 RESID 89 (N): C 177.117 177.117 175.707 1.410 RESID 89 (N): CA 56.004 56.004 56.746 -0.742 RESID 89 (N): CB 38.349 38.349 38.592 -0.243 RESID 89 (N): H 8.271 8.271 8.451 -0.180 RESID 90 (R): N 118.735 118.735 115.971 2.764 RESID 90 (R): HA 4.153 4.153 4.356 -0.203 RESID 90 (R): C 177.836 177.836 177.102 0.734 RESID 90 (R): CA 58.574 58.574 55.840 2.734 RESID 90 (R): CB 30.230 30.230 30.571 -0.341 RESID 90 (R): H 8.010 8.010 7.950 0.060 RESID 91 (R): N 118.976 118.976 118.885 0.091 RESID 91 (R): HA 4.209 4.209 4.227 -0.018 RESID 91 (R): C 177.455 177.455 177.847 -0.392 RESID 91 (R): CA 58.026 58.026 58.569 -0.543 RESID 91 (R): CB 30.787 30.787 31.177 -0.390 RESID 91 (R): H 7.833 7.833 7.709 0.124 RESID 92 (Q): N 118.834 118.834 115.170 3.664 RESID 92 (Q): HA 4.257 4.257 4.498 -0.241 RESID 92 (Q): C 177.362 177.362 177.634 -0.272 RESID 92 (Q): CA 57.488 57.488 56.786 0.702 RESID 92 (Q): CB 29.132 29.132 30.572 -1.440 RESID 92 (Q): H 7.988 7.988 8.077 -0.089 RESID 93 (I): N 120.499 120.499 122.041 -1.542 RESID 93 (I): HA 4.016 4.016 3.717 0.299 RESID 93 (I): C 177.002 177.002 177.254 -0.252 RESID 93 (I): CA 62.861 62.861 64.674 -1.813 RESID 93 (I): CB 38.568 38.568 37.566 1.002 RESID 93 (I): H 7.976 7.976 7.615 0.361 RESID 94 (N): N 120.172 120.172 118.715 1.457 RESID 94 (N): HA 4.639 4.639 4.289 0.350 RESID 94 (N): C 176.336 176.336 177.888 -1.552 RESID 94 (N): CA 54.317 54.317 57.072 -2.755 RESID 94 (N): CB 38.600 38.600 38.257 0.343 RESID 94 (N): H 8.272 8.272 8.226 0.046 RESID 95 (Q): N 120.288 120.288 118.788 1.500 RESID 95 (Q): HA 4.180 4.180 4.125 0.056 RESID 95 (Q): C 176.701 176.701 177.968 -1.267 RESID 95 (Q): CA 57.179 57.179 58.574 -1.395 RESID 95 (Q): CB 28.996 28.996 28.687 0.309 RESID 95 (Q): H 8.303 8.303 7.627 0.676 RESID 96 (A): N 123.219 123.219 122.952 0.267 RESID 96 (A): HA 4.261 4.261 4.124 0.137 RESID 96 (A): C 178.429 178.429 179.743 -1.314 RESID 96 (A): CA 53.432 53.432 55.013 -1.581 RESID 96 (A): CB 18.773 18.773 18.491 0.282 RESID 96 (A): H 8.112 8.112 7.594 0.518 RESID 97 (L): N 119.452 119.452 117.144 2.308 RESID 97 (L): HA 4.301 4.301 4.425 -0.124 RESID 97 (L): C 177.834 177.834 178.727 -0.893 RESID 97 (L): CA 55.746 55.746 57.537 -1.791 RESID 97 (L): CB 42.290 42.290 41.708 0.582 RESID 97 (L): H 7.932 7.932 8.190 -0.258 RESID 98 (L): N 121.124 121.124 119.662 1.462 RESID 98 (L): HA 4.377 4.377 4.367 0.010 RESID 98 (L): C 177.729 177.729 178.672 -0.943 RESID 98 (L): CA 55.426 55.426 57.005 -1.579 RESID 98 (L): CB 42.406 42.406 42.174 0.232 RESID 98 (L): H 7.947 7.947 7.881 0.066 RESID 99 (S): N 115.913 115.913 113.181 2.732 RESID 99 (S): HA 4.525 4.525 4.291 0.234 RESID 99 (S): C 174.980 174.980 174.826 0.154 RESID 99 (S): CA 58.478 58.478 60.504 -2.026 RESID 99 (S): CB 63.839 63.839 63.618 0.221 RESID 99 (S): H 8.238 8.238 8.146 0.092 RESID 100 (T): N 114.610 114.610 113.598 1.012 RESID 100 (T): HA 4.361 4.361 4.449 -0.088 RESID 100 (T): C 175.368 175.368 173.221 2.147 RESID 100 (T): CA 62.195 62.195 62.693 -0.498 RESID 100 (T): CB 69.794 69.794 69.472 0.322 RESID 100 (T): H 8.140 8.140 7.353 0.787 RESID 101 (G): N 110.650 110.650 117.235 -6.585 RESID 101 (G): C 173.935 173.935 173.884 0.051 RESID 101 (G): CA 45.493 45.493 44.630 0.863 RESID 101 (G): H 8.353 8.353 8.475 -0.122 RESID 102 (D): N 120.512 120.512 119.769 0.743 RESID 102 (D): HA 4.603 4.603 4.569 0.034 RESID 102 (D): C 176.419 176.419 177.273 -0.854 RESID 102 (D): CA 54.291 54.291 54.305 -0.014 RESID 102 (D): CB 41.277 41.277 42.017 -0.740 RESID 102 (D): H 8.204 8.204 7.932 0.272 RESID 103 (L): N 122.331 122.331 119.358 2.973 RESID 103 (L): HA 4.258 4.258 4.353 -0.095 RESID 103 (L): C 177.394 177.394 175.694 1.700 RESID 103 (L): CA 55.528 55.528 55.695 -0.167 RESID 103 (L): CB 42.228 42.228 42.723 -0.495 RESID 103 (L): H 8.170 8.170 8.115 0.055 RESID 104 (A): N 123.139 123.139 122.814 0.325 RESID 104 (A): HA 4.200 4.200 4.432 -0.232 RESID 104 (A): C 177.730 177.730 176.950 0.780 RESID 104 (A): CA 52.774 52.774 52.194 0.580 RESID 104 (A): CB 19.005 19.005 18.704 0.301 RESID 104 (A): H 8.150 8.150 8.993 -0.843 RESID 105 (H): N 117.105 117.105 118.877 -1.772 RESID 105 (H): HA 4.641 4.641 4.731 -0.090 RESID 105 (H): C 174.414 174.414 174.838 -0.424 RESID 105 (H): CA 55.520 55.520 56.711 -1.191 RESID 105 (H): CB 29.278 29.278 30.463 -1.185 RESID 105 (H): H 8.239 8.239 8.315 -0.076 RESID 106 (D): N 121.315 121.315 119.171 2.144 RESID 106 (D): HA 4.603 4.603 4.697 -0.094 RESID 106 (D): C 176.370 176.370 175.976 0.394 RESID 106 (D): CA 54.319 54.319 54.316 0.002 RESID 106 (D): CB 41.414 41.414 40.133 1.281 RESID 106 (D): H 8.298 8.298 8.358 -0.060 RESID 107 (E): N 121.228 121.228 121.891 -0.663 RESID 107 (E): HA 4.108 4.108 4.035 0.073 RESID 107 (E): C 176.248 176.248 176.523 -0.275 RESID 107 (E): CA 57.192 57.192 57.645 -0.453 RESID 107 (E): CB 30.095 30.095 29.898 0.196 RESID 107 (E): H 8.536 8.536 8.606 -0.070 N HA C CA CB H RESID 3 (E): 4.640 -0.664 1.260 1.166 -1.851 0.390 RESID 4 (V): -2.189 -0.145 0.506 0.386 -1.172 -0.130 RESID 5 (E): 0.744 0.073 -0.207 -0.216 2.369 -0.259 RESID 6 (V): 2.331 0.495 ----- -4.851 1.983 0.243 RESID 7 (P): ----- -0.157 0.963 1.006 -0.439 ----- RESID 8 (G): 2.495 ----- 0.708 0.508 ----- 0.115 RESID 9 (L): 0.382 -0.290 1.120 1.222 0.872 -0.369 RESID 10 (L): -0.945 0.705 0.384 -1.607 2.340 0.407 RESID 11 (T): 3.021 -0.142 -1.060 2.314 -1.435 0.957 RESID 12 (D): 1.530 0.471 0.222 0.251 1.098 0.467 RESID 13 (H): 5.226 0.810 1.508 -2.292 1.166 0.962 RESID 14 (T): 2.794 -0.134 0.308 2.580 -0.778 0.846 RESID 15 (V): -6.763 0.078 0.737 0.950 2.573 0.780 RESID 16 (S): 7.922 -0.498 -1.227 1.329 1.743 1.660 RESID 17 (S): -4.672 -0.136 1.271 1.295 -0.621 0.090 RESID 18 (I): 4.870 -0.377 0.279 2.094 -0.611 0.199 RESID 19 (G): 3.012 ----- -0.056 -0.449 ----- -0.222 RESID 20 (H): -0.683 0.204 1.327 -1.589 -2.524 0.220 RESID 21 (D): 1.309 0.026 1.304 -0.331 -1.094 0.838 RESID 22 (F): 1.182 -0.031 -1.031 0.895 -0.184 -0.042 RESID 23 (Y): -0.039 -0.210 0.235 0.155 0.059 1.019 RESID 24 (R): 2.194 -0.126 -1.478 0.296 0.152 0.889 RESID 25 (A): -2.242 0.017 0.330 -0.046 0.844 -0.393 RESID 26 (F): -0.981 -0.378 0.336 0.720 0.889 0.274 RESID 27 (S): -1.390 -0.394 0.329 0.641 0.074 0.488 RESID 28 (D): -2.535 -0.064 -0.020 0.242 0.341 -0.159 RESID 29 (K): 0.061 0.039 -0.448 -0.096 2.548 -0.580 RESID 30 (W): -1.321 0.116 -0.101 -0.646 0.090 0.018 RESID 31 (E): 3.688 0.130 -0.171 0.337 -0.878 0.120 RESID 32 (S): -1.644 -0.447 0.141 -0.108 -1.019 -0.807 RESID 33 (D): 2.348 0.084 -0.212 -0.742 -0.901 -0.183 RESID 34 (Y): 4.464 0.124 1.236 1.521 0.267 0.943 RESID 35 (T): 4.430 0.173 0.616 -1.800 0.653 -0.344 RESID 36 (G): 0.456 ----- -2.751 -0.535 ----- -0.798 RESID 37 (N): -1.514 0.266 1.724 0.560 3.262 -0.149 RESID 38 (L): 8.209 -0.650 0.410 2.174 -0.510 0.695 RESID 39 (T): 5.134 -0.114 -0.468 1.398 -1.782 -0.047 RESID 40 (I): 1.507 0.152 -0.614 0.834 -2.681 0.640 RESID 41 (N): 0.496 -0.802 -0.591 0.480 -0.265 0.375 RESID 42 (E): -1.848 0.060 -1.253 -0.409 1.823 -0.487 RESID 43 (R): 5.699 0.196 ----- 0.265 -0.224 0.331 RESID 44 (P): ----- 0.121 0.357 0.556 0.601 ----- RESID 45 (S): -5.515 0.113 -0.278 -0.893 0.338 -0.436 RESID 46 (A): -1.071 0.123 -0.455 -0.432 -0.128 0.015 RESID 47 (R): -0.680 0.220 -1.163 -1.211 0.681 0.065 RESID 48 (A): 3.114 -0.319 0.291 1.043 -1.481 -0.226 RESID 49 (G): -1.060 ----- 0.730 -1.481 ----- -0.582 RESID 50 (S): -2.104 -0.392 -1.212 1.000 0.536 -0.541 RESID 51 (W): -1.605 0.666 0.221 -0.510 0.046 -0.002 RESID 52 (I): 2.080 0.252 0.619 -1.824 0.100 -0.117 RESID 53 (T): -7.442 0.305 0.549 -2.480 0.922 -0.779 RESID 54 (I): -4.747 0.086 2.058 2.272 -2.222 0.012 RESID 55 (T): -4.825 0.340 0.406 -1.063 0.810 0.368 RESID 56 (V): -5.963 -0.284 -0.295 -0.682 1.764 -0.465 RESID 57 (N): -1.401 -0.069 -0.537 -0.873 -0.354 -0.208 RESID 58 (Q): 0.592 -0.301 0.460 1.345 -2.484 0.326 RESID 59 (D): -0.343 -0.181 0.825 0.396 -2.711 0.095 RESID 60 (V): 1.184 -0.259 1.349 0.822 -0.980 0.045 RESID 61 (I): -0.079 -0.043 -0.032 -0.646 -1.161 0.936 RESID 62 (F): -0.922 -0.215 -0.852 0.954 0.090 -0.044 RESID 63 (Q): 2.809 0.295 -0.704 -0.129 -0.091 -0.309 RESID 64 (T): 1.039 -0.107 -2.161 -0.434 -2.741 -0.146 RESID 65 (F): 2.422 -0.166 -0.545 0.043 0.567 -0.245 RESID 66 (L): 2.254 -0.121 -0.669 ----- -0.947 -0.142 RESID 67 (F): 3.949 -0.836 ----- ----- -1.600 -0.537 RESID 68 (P): ----- -0.077 -1.143 -2.262 -0.032 ----- RESID 69 (L): 1.165 -0.174 ----- -0.404 -0.970 -0.153 RESID 70 (K): 5.480 ----- ----- -0.189 -3.621 0.401 RESID 71 (R): 4.549 ----- 2.691 1.025 ----- -0.544 RESID 72 (D): -0.975 0.213 -0.317 -0.420 -0.437 -0.246 RESID 73 (F): 1.014 0.012 -0.109 0.932 0.977 -0.145 RESID 74 (E): 0.067 -0.059 0.584 0.931 -0.736 0.026 RESID 75 (K): -1.620 -0.023 -0.026 -0.143 0.095 0.323 RESID 76 (T): 0.972 0.017 -0.922 0.079 -0.174 -0.333 RESID 77 (V): 1.264 -0.153 -0.440 0.545 0.323 -0.168 RESID 78 (V): -0.914 0.051 0.285 0.834 0.448 -0.237 RESID 79 (A): -0.751 0.105 -2.644 0.156 0.051 -0.581 RESID 80 (A): -1.236 -0.732 1.353 -0.246 0.874 0.124 RESID 81 (L): 3.551 -0.149 0.459 1.130 0.953 1.214 RESID 82 (I): 0.663 0.199 1.249 -0.741 0.970 0.677 RESID 83 (Q): -0.348 0.273 1.308 0.382 0.678 0.516 RESID 84 (T): 3.468 -0.241 -0.407 0.965 -1.304 0.188 RESID 85 (E): 0.809 0.022 0.067 1.273 0.226 0.016 RESID 86 (E): -1.233 0.090 0.275 0.635 0.456 -0.373 RESID 87 (A): 0.209 0.048 2.060 0.392 0.549 0.710 RESID 88 (L): 1.765 -0.080 0.996 1.370 -0.175 0.898 RESID 89 (N): 0.947 0.146 1.410 -0.742 -0.243 -0.180 RESID 90 (R): 2.764 -0.203 0.734 2.734 -0.341 0.060 RESID 91 (R): 0.091 -0.018 -0.392 -0.543 -0.390 0.124 RESID 92 (Q): 3.664 -0.241 -0.272 0.702 -1.440 -0.089 RESID 93 (I): -1.542 0.299 -0.252 -1.813 1.002 0.361 RESID 94 (N): 1.457 0.350 -1.552 -2.755 0.343 0.046 RESID 95 (Q): 1.500 0.056 -1.267 -1.395 0.309 0.676 RESID 96 (A): 0.267 0.137 -1.314 -1.581 0.282 0.518 RESID 97 (L): 2.308 -0.124 -0.893 -1.791 0.582 -0.258 RESID 98 (L): 1.462 0.010 -0.943 -1.579 0.232 0.066 RESID 99 (S): 2.732 0.234 0.154 -2.026 0.221 0.092 RESID 100 (T): 1.012 -0.088 2.147 -0.498 0.322 0.787 RESID 101 (G): -6.585 ----- 0.051 0.863 ----- -0.122 RESID 102 (D): 0.743 0.034 -0.854 -0.014 -0.740 0.272 RESID 103 (L): 2.973 -0.095 1.700 -0.167 -0.495 0.055 RESID 104 (A): 0.325 -0.232 0.780 0.580 0.301 -0.843 RESID 105 (H): -1.772 -0.090 -0.424 -1.191 -1.185 -0.076 RESID 106 (D): 2.144 -0.094 0.394 0.002 1.281 -0.060 RESID 107 (E): -0.663 0.073 -0.275 -0.453 0.196 -0.070 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 103 Average Difference: -0.621 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 109 Average Difference: 0.016 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 101 Average Difference: -0.092 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 104 Average Difference: 0.019 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 100 Average Difference: 0.029 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 103 Average Difference: -0.092 +/- 0.484 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.897 -1.484 RESID 2 (V): HA 4.132 4.132 4.380 -0.248 RESID 2 (V): C 175.957 175.957 175.086 0.871 RESID 2 (V): CA 62.517 62.517 62.070 0.447 RESID 2 (V): CB 32.676 32.676 33.642 -0.966 RESID 2 (V): H 8.453 8.453 8.333 0.120 RESID 3 (E): N 125.255 125.255 125.588 -0.333 RESID 3 (E): HA 4.348 4.348 4.689 -0.341 RESID 3 (E): C 176.154 176.154 175.086 1.068 RESID 3 (E): CA 56.469 56.469 56.099 0.370 RESID 3 (E): CB 30.382 30.382 30.448 -0.066 RESID 3 (E): H 8.587 8.587 8.571 0.016 RESID 4 (V): N 121.132 121.132 122.924 -1.792 RESID 4 (V): HA 4.121 4.121 4.148 -0.027 RESID 4 (V): C 175.762 175.762 176.086 -0.324 RESID 4 (V): CA 62.028 62.028 61.313 0.715 RESID 4 (V): CB 33.056 33.056 34.413 -1.357 RESID 4 (V): H 8.172 8.172 8.280 -0.108 RESID 5 (E): N 125.223 125.223 124.617 0.606 RESID 5 (E): HA 4.324 4.324 4.306 0.018 RESID 5 (E): C 176.006 176.006 176.066 -0.060 RESID 5 (E): CA 56.389 56.389 56.554 -0.165 RESID 5 (E): CB 30.419 30.419 28.183 2.236 RESID 5 (E): H 8.472 8.472 8.740 -0.268 RESID 6 (V): N 123.435 123.435 121.120 2.315 RESID 6 (V): HA 4.436 4.436 3.959 0.477 RESID 6 (V): CA 59.746 59.746 64.538 -4.792 RESID 6 (V): CB 32.738 32.738 30.885 1.853 RESID 6 (V): H 8.288 8.288 8.003 0.285 RESID 7 (P): HA 4.436 4.436 4.601 -0.165 RESID 7 (P): C 177.461 177.461 176.484 0.977 RESID 7 (P): CA 63.345 63.345 62.326 1.019 RESID 7 (P): CB 32.304 32.304 32.733 -0.429 RESID 8 (G): N 108.925 108.925 106.470 2.455 RESID 8 (G): C 173.995 173.995 173.322 0.673 RESID 8 (G): CA 45.426 45.426 44.877 0.549 RESID 8 (G): H 8.334 8.334 8.228 0.106 RESID 9 (L): N 121.559 121.559 121.130 0.429 RESID 9 (L): HA 4.459 4.459 4.753 -0.294 RESID 9 (L): C 176.870 176.870 175.770 1.100 RESID 9 (L): CA 55.621 55.621 54.384 1.237 RESID 9 (L): CB 43.048 43.048 42.218 0.830 RESID 9 (L): H 8.150 8.150 8.507 -0.357 RESID 10 (L): N 122.690 122.690 123.709 -1.019 RESID 10 (L): HA 5.161 5.161 4.452 0.709 RESID 10 (L): C 177.427 177.427 177.018 0.409 RESID 10 (L): CA 53.862 53.862 55.455 -1.593 RESID 10 (L): CB 43.648 43.648 41.194 2.454 RESID 10 (L): H 8.348 8.348 7.956 0.392 RESID 11 (T): N 124.118 124.118 121.096 3.022 RESID 11 (T): HA 4.295 4.295 4.436 -0.141 RESID 11 (T): C 172.853 172.853 173.936 -1.083 RESID 11 (T): CA 63.577 63.577 61.280 2.297 RESID 11 (T): CB 69.325 69.325 70.706 -1.381 RESID 11 (T): H 9.186 9.186 8.206 0.980 RESID 12 (D): N 127.226 127.226 125.793 1.433 RESID 12 (D): HA 4.297 4.297 3.819 0.478 RESID 12 (D): C 176.060 176.060 175.881 0.179 RESID 12 (D): CA 53.779 53.779 53.587 0.192 RESID 12 (D): CB 39.044 39.044 37.979 1.065 RESID 12 (D): H 8.880 8.880 8.434 0.446 RESID 13 (H): N 127.146 127.146 121.983 5.163 RESID 13 (H): HA 5.308 5.308 4.493 0.815 RESID 13 (H): C 175.365 175.365 173.848 1.517 RESID 13 (H): CA 53.158 53.158 55.480 -2.322 RESID 13 (H): CB 28.954 28.954 27.786 1.168 RESID 13 (H): H 8.867 8.867 7.921 0.946 RESID 14 (T): N 112.885 112.885 110.185 2.700 RESID 14 (T): HA 4.522 4.522 4.645 -0.123 RESID 14 (T): C 174.626 174.626 174.328 0.298 RESID 14 (T): CA 63.245 63.245 60.692 2.553 RESID 14 (T): CB 70.178 70.178 70.957 -0.779 RESID 14 (T): H 8.583 8.583 7.737 0.846 RESID 15 (V): N 113.207 113.207 119.972 -6.765 RESID 15 (V): HA 4.645 4.645 4.537 0.108 RESID 15 (V): C 175.216 175.216 174.569 0.647 RESID 15 (V): CA 62.263 62.263 61.476 0.787 RESID 15 (V): CB 35.380 35.380 32.564 2.816 RESID 15 (V): H 9.104 9.104 8.698 0.406 RESID 16 (S): N 122.970 122.970 116.101 6.869 RESID 16 (S): HA 4.196 4.196 4.875 -0.679 RESID 16 (S): C 174.515 174.515 176.007 -1.492 RESID 16 (S): CA 57.126 57.126 55.629 1.497 RESID 16 (S): CB 67.073 67.073 64.966 2.107 RESID 16 (S): H 9.340 9.340 7.610 1.730 RESID 17 (S): N 116.643 116.643 122.165 -5.522 RESID 17 (S): HA 4.157 4.157 4.337 -0.180 RESID 17 (S): C 176.576 176.576 175.804 0.772 RESID 17 (S): CA 62.451 62.451 61.050 1.401 RESID 17 (S): CB 62.539 62.539 62.988 -0.449 RESID 17 (S): H 8.926 8.926 8.859 0.067 RESID 18 (I): N 120.198 120.198 115.366 4.832 RESID 18 (I): HA 4.071 4.071 4.439 -0.368 RESID 18 (I): C 177.925 177.925 177.730 0.195 RESID 18 (I): CA 64.381 64.381 62.329 2.052 RESID 18 (I): CB 37.580 37.580 38.137 -0.557 RESID 18 (I): H 7.848 7.848 7.493 0.355 RESID 19 (G): N 111.905 111.905 108.639 3.266 RESID 19 (G): C 176.153 176.153 176.131 0.022 RESID 19 (G): CA 46.840 46.840 47.225 -0.385 RESID 19 (G): H 7.921 7.921 8.216 -0.295 RESID 20 (H): N 120.808 120.808 121.219 -0.411 RESID 20 (H): HA 4.762 4.762 4.549 0.213 RESID 20 (H): C 178.606 178.606 177.076 1.530 RESID 20 (H): CA 57.858 57.858 59.328 -1.470 RESID 20 (H): CB 27.715 27.715 30.172 -2.457 RESID 20 (H): H 8.842 8.842 8.490 0.352 RESID 21 (D): N 121.572 121.572 119.591 1.981 RESID 21 (D): HA 4.534 4.534 4.445 0.089 RESID 21 (D): C 179.630 179.630 178.629 1.001 RESID 21 (D): CA 57.505 57.505 57.105 0.400 RESID 21 (D): CB 39.765 39.765 40.257 -0.492 RESID 21 (D): H 8.592 8.592 7.740 0.852 RESID 22 (F): N 123.889 123.889 122.532 1.357 RESID 22 (F): HA 4.095 4.095 4.147 -0.052 RESID 22 (F): C 175.647 175.647 176.708 -1.061 RESID 22 (F): CA 62.928 62.928 62.055 0.873 RESID 22 (F): CB 39.147 39.147 39.255 -0.108 RESID 22 (F): H 8.790 8.790 8.950 -0.160 RESID 23 (Y): N 119.855 119.855 120.191 -0.336 RESID 23 (Y): HA 3.781 3.781 3.987 -0.206 RESID 23 (Y): C 177.585 177.585 177.342 0.243 RESID 23 (Y): CA 62.973 62.973 62.803 0.169 RESID 23 (Y): CB 38.379 38.379 38.349 0.030 RESID 23 (Y): H 9.008 9.008 7.917 1.091 RESID 24 (R): N 120.673 120.673 118.540 2.133 RESID 24 (R): HA 3.718 3.718 3.819 -0.101 RESID 24 (R): C 177.149 177.149 178.709 -1.560 RESID 24 (R): CA 59.360 59.360 59.177 0.183 RESID 24 (R): CB 30.434 30.434 30.238 0.196 RESID 24 (R): H 8.576 8.576 7.596 0.980 RESID 25 (A): N 120.718 120.718 122.773 -2.055 RESID 25 (A): HA 4.111 4.111 4.100 0.011 RESID 25 (A): C 179.502 179.502 179.131 0.371 RESID 25 (A): CA 54.810 54.810 54.812 -0.002 RESID 25 (A): CB 19.390 19.390 18.581 0.809 RESID 25 (A): H 8.080 8.080 8.456 -0.376 RESID 26 (F): N 118.193 118.193 119.258 -1.065 RESID 26 (F): HA 3.498 3.498 3.863 -0.365 RESID 26 (F): C 177.120 177.120 176.818 0.302 RESID 26 (F): CA 61.297 61.297 60.597 0.700 RESID 26 (F): CB 39.907 39.907 38.988 0.919 RESID 26 (F): H 8.467 8.467 8.207 0.260 RESID 27 (S): N 112.572 112.572 113.891 -1.319 RESID 27 (S): HA 3.845 3.845 4.230 -0.385 RESID 27 (S): C 176.828 176.828 176.491 0.337 RESID 27 (S): CA 61.656 61.656 61.011 0.645 RESID 27 (S): CB 62.952 62.952 62.864 0.088 RESID 27 (S): H 8.477 8.477 7.985 0.492 RESID 28 (D): N 119.022 119.022 121.493 -2.471 RESID 28 (D): HA 4.424 4.424 4.493 -0.069 RESID 28 (D): C 177.325 177.325 177.317 0.008 RESID 28 (D): CA 56.657 56.657 56.391 0.267 RESID 28 (D): CB 41.274 41.274 40.945 0.329 RESID 28 (D): H 8.019 8.019 8.067 -0.048 RESID 29 (K): N 115.330 115.330 115.321 0.009 RESID 29 (K): HA 4.359 4.359 4.324 0.035 RESID 29 (K): C 175.910 175.910 176.351 -0.441 RESID 29 (K): CA 55.164 55.164 55.225 -0.061 RESID 29 (K): CB 35.310 35.310 32.709 2.601 RESID 29 (K): H 6.910 6.910 7.484 -0.574 RESID 30 (W): N 122.847 122.847 123.765 -0.918 RESID 30 (W): HA 4.177 4.177 4.041 0.136 RESID 30 (W): C 175.188 175.188 175.170 0.018 RESID 30 (W): CA 58.041 58.041 58.642 -0.601 RESID 30 (W): CB 29.920 29.920 29.759 0.161 RESID 30 (W): H 7.638 7.638 7.585 0.054 RESID 31 (E): N 128.182 128.182 126.466 1.716 RESID 31 (E): HA 4.159 4.159 4.081 0.078 RESID 31 (E): C 173.960 173.960 173.933 0.027 RESID 31 (E): CA 55.114 55.114 55.205 -0.090 RESID 31 (E): CB 31.083 31.083 31.271 -0.188 RESID 31 (E): H 7.426 7.426 7.459 -0.033 RESID 32 (S): N 115.672 115.672 117.340 -1.668 RESID 32 (S): HA 4.100 4.100 4.460 -0.360 RESID 32 (S): C 173.864 173.864 173.555 0.309 RESID 32 (S): CA 57.344 57.344 57.310 0.034 RESID 32 (S): CB 64.220 64.220 63.837 0.383 RESID 32 (S): H 7.276 7.276 8.167 -0.891 RESID 33 (D): N 123.759 123.759 124.461 -0.702 RESID 33 (D): HA 4.623 4.623 4.755 -0.132 RESID 33 (D): C 176.175 176.175 176.108 0.067 RESID 33 (D): CA 54.129 54.129 53.815 0.314 RESID 33 (D): CB 40.610 40.610 41.739 -1.129 RESID 33 (D): H 8.429 8.429 8.662 -0.233 RESID 34 (Y): N 122.283 122.283 119.349 2.934 RESID 34 (Y): HA 4.574 4.574 4.902 -0.328 RESID 34 (Y): C 177.025 177.025 175.966 1.059 RESID 34 (Y): CA 58.817 58.817 56.975 1.842 RESID 34 (Y): CB 39.134 39.134 38.926 0.208 RESID 34 (Y): H 8.649 8.649 7.781 0.868 RESID 35 (T): N 116.852 116.852 113.973 2.879 RESID 35 (T): HA 4.311 4.311 4.157 0.154 RESID 35 (T): C 174.704 174.704 174.583 0.121 RESID 35 (T): CA 61.364 61.364 63.587 -2.223 RESID 35 (T): CB 69.454 69.454 68.801 0.653 RESID 35 (T): H 8.067 8.067 8.394 -0.327 RESID 36 (G): N 107.698 107.698 108.522 -0.824 RESID 36 (G): C 171.455 171.455 173.957 -2.502 RESID 36 (G): CA 44.518 44.518 45.415 -0.897 RESID 36 (G): H 5.732 5.732 6.984 -1.252 RESID 37 (N): N 117.424 117.424 118.335 -0.911 RESID 37 (N): HA 4.985 4.985 4.764 0.221 RESID 37 (N): C 175.393 175.393 173.925 1.468 RESID 37 (N): CA 53.833 53.833 52.871 0.962 RESID 37 (N): CB 40.513 40.513 37.302 3.211 RESID 37 (N): H 8.346 8.346 8.394 -0.048 RESID 38 (L): N 126.809 126.809 118.531 8.278 RESID 38 (L): HA 4.998 4.998 5.654 -0.656 RESID 38 (L): C 175.770 175.770 175.393 0.377 RESID 38 (L): CA 55.014 55.014 52.852 2.162 RESID 38 (L): CB 45.066 45.066 45.503 -0.437 RESID 38 (L): H 8.469 8.469 7.774 0.695 RESID 39 (T): N 119.369 119.369 114.350 5.019 RESID 39 (T): HA 4.799 4.799 4.917 -0.118 RESID 39 (T): C 172.224 172.224 172.699 -0.475 RESID 39 (T): CA 61.958 61.958 60.531 1.427 RESID 39 (T): CB 70.327 70.327 72.116 -1.789 RESID 39 (T): H 8.849 8.849 8.894 -0.045 RESID 40 (I): N 125.490 125.490 124.002 1.488 RESID 40 (I): HA 4.520 4.520 4.370 0.150 RESID 40 (I): C 173.125 173.125 173.742 -0.617 RESID 40 (I): CA 61.181 61.181 60.348 0.833 RESID 40 (I): CB 37.450 37.450 40.135 -2.685 RESID 40 (I): H 8.562 8.562 7.925 0.637 RESID 41 (N): N 124.656 124.656 124.224 0.432 RESID 41 (N): HA 4.900 4.900 5.692 -0.792 RESID 41 (N): C 173.445 173.445 174.042 -0.597 RESID 41 (N): CA 52.079 52.079 51.604 0.475 RESID 41 (N): CB 42.116 42.116 42.326 -0.210 RESID 41 (N): H 9.173 9.173 8.798 0.375 RESID 42 (E): N 120.095 120.095 122.020 -1.925 RESID 42 (E): HA 5.385 5.385 5.312 0.073 RESID 42 (E): C 173.971 173.971 175.236 -1.265 RESID 42 (E): CA 54.130 54.130 54.534 -0.404 RESID 42 (E): CB 35.457 35.457 33.612 1.845 RESID 42 (E): H 7.741 7.741 8.229 -0.488 RESID 43 (R): N 127.178 127.178 121.398 5.780 RESID 43 (R): HA 5.033 5.033 4.834 0.199 RESID 43 (R): CA 52.695 52.695 52.463 0.232 RESID 43 (R): CB 32.488 32.488 32.776 -0.288 RESID 43 (R): H 9.039 9.039 8.660 0.379 RESID 44 (P): HA 4.727 4.727 4.863 -0.136 RESID 44 (P): C 176.335 176.335 176.126 0.209 RESID 44 (P): CA 63.342 63.342 62.454 0.888 RESID 44 (P): CB 32.674 32.674 32.103 0.571 RESID 45 (S): N 117.089 117.089 122.414 -5.325 RESID 45 (S): HA 4.837 4.837 4.715 0.122 RESID 45 (S): C 174.334 174.334 174.516 -0.182 RESID 45 (S): CA 56.688 56.688 57.536 -0.848 RESID 45 (S): CB 64.628 64.628 65.060 -0.432 RESID 45 (S): H 8.497 8.497 8.945 -0.448 RESID 46 (A): N 126.901 126.901 127.735 -0.834 RESID 46 (A): HA 4.222 4.222 4.087 0.135 RESID 46 (A): C 178.171 178.171 178.363 -0.192 RESID 46 (A): CA 54.088 54.088 54.349 -0.261 RESID 46 (A): CB 18.592 18.592 18.811 -0.219 RESID 46 (A): H 8.780 8.780 8.778 0.002 RESID 47 (R): N 117.860 117.860 117.134 0.726 RESID 47 (R): HA 4.410 4.410 4.138 0.272 RESID 47 (R): C 175.674 175.674 176.460 -0.786 RESID 47 (R): CA 56.252 56.252 58.029 -1.777 RESID 47 (R): CB 30.586 30.586 29.581 1.005 RESID 47 (R): H 8.381 8.381 8.012 0.369 RESID 48 (A): N 121.099 121.099 117.451 3.648 RESID 48 (A): HA 4.419 4.419 4.581 -0.162 RESID 48 (A): C 176.874 176.874 175.870 1.004 RESID 48 (A): CA 53.268 53.268 52.161 1.107 RESID 48 (A): CB 19.781 19.781 21.376 -1.595 RESID 48 (A): H 8.012 8.012 8.048 -0.036 RESID 49 (G): N 106.126 106.126 107.279 -1.153 RESID 49 (G): C 172.803 172.803 172.087 0.716 RESID 49 (G): CA 44.490 44.490 45.975 -1.485 RESID 49 (G): H 7.946 7.946 8.524 -0.578 RESID 50 (S): N 113.972 113.972 116.332 -2.360 RESID 50 (S): HA 4.736 4.736 5.148 -0.412 RESID 50 (S): C 171.367 171.367 172.680 -1.313 RESID 50 (S): CA 57.165 57.165 56.175 0.990 RESID 50 (S): CB 66.797 66.797 66.234 0.563 RESID 50 (S): H 7.631 7.631 8.141 -0.510 RESID 51 (W): N 121.787 121.787 123.557 -1.770 RESID 51 (W): HA 4.856 4.856 4.099 0.757 RESID 51 (W): C 176.055 176.055 175.842 0.213 RESID 51 (W): CA 56.793 56.793 57.392 -0.599 RESID 51 (W): CB 30.534 30.534 30.437 0.097 RESID 51 (W): H 8.588 8.588 8.565 0.023 RESID 52 (I): N 126.898 126.898 124.545 2.353 RESID 52 (I): HA 5.071 5.071 4.824 0.247 RESID 52 (I): C 175.754 175.754 175.084 0.670 RESID 52 (I): CA 56.733 56.733 58.559 -1.826 RESID 52 (I): CB 38.355 38.355 38.353 0.002 RESID 52 (I): H 8.963 8.963 9.083 -0.120 RESID 53 (T): N 116.271 116.271 123.710 -7.439 RESID 53 (T): HA 5.095 5.095 4.780 0.315 RESID 53 (T): C 173.382 173.382 172.829 0.553 RESID 53 (T): CA 59.290 59.290 61.753 -2.463 RESID 53 (T): CB 71.819 71.819 70.869 0.950 RESID 53 (T): H 8.371 8.371 9.147 -0.776 RESID 54 (I): N 124.947 124.947 129.711 -4.764 RESID 54 (I): HA 5.183 5.183 5.090 0.093 RESID 54 (I): C 175.952 175.952 173.903 2.049 RESID 54 (I): CA 60.594 60.594 58.346 2.248 RESID 54 (I): CB 38.617 38.617 40.803 -2.186 RESID 54 (I): H 9.056 9.056 9.022 0.034 RESID 55 (T): N 118.298 118.298 123.129 -4.831 RESID 55 (T): HA 5.458 5.458 5.115 0.343 RESID 55 (T): C 173.980 173.980 173.584 0.396 RESID 55 (T): CA 58.717 58.717 59.779 -1.062 RESID 55 (T): CB 71.839 71.839 71.038 0.801 RESID 55 (T): H 9.250 9.250 8.883 0.367 RESID 56 (V): N 120.047 120.047 126.019 -5.972 RESID 56 (V): HA 4.420 4.420 4.707 -0.287 RESID 56 (V): C 176.226 176.226 176.517 -0.291 RESID 56 (V): CA 61.041 61.041 61.742 -0.701 RESID 56 (V): CB 33.761 33.761 31.911 1.850 RESID 56 (V): H 8.435 8.435 8.898 -0.463 RESID 57 (N): N 125.479 125.479 126.876 -1.397 RESID 57 (N): HA 4.195 4.195 4.262 -0.067 RESID 57 (N): C 175.026 175.026 175.587 -0.561 RESID 57 (N): CA 55.696 55.696 56.578 -0.882 RESID 57 (N): CB 36.999 36.999 37.343 -0.344 RESID 57 (N): H 9.199 9.199 9.412 -0.213 RESID 58 (Q): N 116.897 116.897 116.321 0.576 RESID 58 (Q): HA 4.186 4.186 4.486 -0.300 RESID 58 (Q): C 175.237 175.237 174.789 0.448 RESID 58 (Q): CA 56.839 56.839 55.497 1.342 RESID 58 (Q): CB 28.583 28.583 31.055 -2.472 RESID 58 (Q): H 8.576 8.576 8.245 0.331 RESID 59 (D): N 122.465 122.465 122.846 -0.381 RESID 59 (D): HA 4.716 4.716 4.891 -0.175 RESID 59 (D): C 175.302 175.302 174.480 0.822 RESID 59 (D): CA 54.133 54.133 53.736 0.397 RESID 59 (D): CB 41.453 41.453 44.111 -2.658 RESID 59 (D): H 8.343 8.343 8.244 0.099 RESID 60 (V): N 124.577 124.577 123.488 1.089 RESID 60 (V): HA 3.877 3.877 4.131 -0.254 RESID 60 (V): C 176.802 176.802 175.629 1.173 RESID 60 (V): CA 63.781 63.781 62.941 0.840 RESID 60 (V): CB 31.734 31.734 32.715 -0.981 RESID 60 (V): H 8.754 8.754 8.711 0.043 RESID 61 (I): N 123.852 123.852 124.415 -0.563 RESID 61 (I): HA 4.519 4.519 4.569 -0.050 RESID 61 (I): C 175.073 175.073 175.158 -0.085 RESID 61 (I): CA 60.599 60.599 61.204 -0.605 RESID 61 (I): CB 38.970 38.970 40.156 -1.186 RESID 61 (I): H 8.984 8.984 8.090 0.894 RESID 62 (F): N 119.927 119.927 121.035 -1.108 RESID 62 (F): HA 4.646 4.646 4.868 -0.222 RESID 62 (F): C 171.958 171.958 172.753 -0.795 RESID 62 (F): CA 58.371 58.371 57.151 1.220 RESID 62 (F): CB 42.810 42.810 42.770 0.040 RESID 62 (F): H 7.557 7.557 7.606 -0.049 RESID 63 (Q): N 125.524 125.524 122.748 2.776 RESID 63 (Q): HA 5.109 5.109 4.798 0.311 RESID 63 (Q): C 172.837 172.837 173.548 -0.711 RESID 63 (Q): CA 53.762 53.762 53.886 -0.124 RESID 63 (Q): CB 32.680 32.680 32.780 -0.100 RESID 63 (Q): H 7.389 7.389 7.708 -0.319 RESID 64 (T): N 115.981 115.981 114.366 1.615 RESID 64 (T): HA 4.428 4.428 4.554 -0.126 RESID 64 (T): C 169.980 169.980 171.974 -1.994 RESID 64 (T): CA 60.555 60.555 60.900 -0.345 RESID 64 (T): CB 69.083 69.083 71.144 -2.061 RESID 64 (T): H 8.588 8.588 8.683 -0.095 RESID 65 (F): N 125.997 125.997 123.760 2.237 RESID 65 (F): HA 4.414 4.414 4.557 -0.143 RESID 65 (F): C 173.940 173.940 174.459 -0.519 RESID 65 (F): CA 57.250 57.250 57.095 0.155 RESID 65 (F): CB 40.713 40.713 40.246 0.467 RESID 65 (F): H 8.054 8.054 8.250 -0.196 RESID 66 (L): N 127.935 127.935 126.399 1.536 RESID 66 (L): HA 4.452 4.452 4.649 -0.197 RESID 66 (L): C 174.502 174.502 175.105 -0.603 RESID 66 (L): CB 43.609 43.609 44.610 -1.001 RESID 66 (L): H 8.383 8.383 8.643 -0.260 RESID 67 (F): N 123.162 123.162 119.691 3.471 RESID 67 (F): HA 4.624 4.624 5.436 -0.812 RESID 67 (F): CB 39.127 39.127 40.597 -1.470 RESID 67 (F): H 8.285 8.285 8.920 -0.635 RESID 68 (P): HA 4.447 4.447 4.499 -0.052 RESID 68 (P): C 175.918 175.918 177.183 -1.265 RESID 68 (P): CA 61.623 61.623 63.962 -2.339 RESID 68 (P): CB 32.221 32.221 32.346 -0.125 RESID 69 (L): N 121.360 121.360 118.745 2.615 RESID 69 (L): HA 4.194 4.194 4.347 -0.153 RESID 69 (L): CA 55.251 55.251 55.739 -0.488 RESID 69 (L): CB 40.677 40.677 42.318 -1.641 RESID 69 (L): H 8.300 8.300 8.205 0.095 RESID 70 (K): N 123.012 123.012 117.191 5.821 RESID 70 (K): CA 55.700 55.700 55.667 0.033 RESID 70 (K): CB 29.720 29.720 32.790 -3.070 RESID 70 (K): H 8.156 8.156 7.960 0.196 RESID 71 (R): N 125.250 125.250 120.993 4.257 RESID 71 (R): C 179.581 179.581 176.682 2.899 RESID 71 (R): CA 57.218 57.218 57.268 -0.050 RESID 71 (R): H 8.279 8.279 8.672 -0.393 RESID 72 (D): N 119.355 119.355 120.587 -1.232 RESID 72 (D): HA 4.746 4.746 4.650 0.096 RESID 72 (D): C 177.124 177.124 177.254 -0.130 RESID 72 (D): CA 55.673 55.673 55.947 -0.274 RESID 72 (D): CB 40.047 40.047 40.224 -0.177 RESID 72 (D): H 8.182 8.182 8.652 -0.470 RESID 73 (F): N 122.846 122.846 121.694 1.152 RESID 73 (F): HA 4.130 4.130 4.127 0.003 RESID 73 (F): C 176.729 176.729 176.635 0.094 RESID 73 (F): CA 63.022 63.022 61.573 1.449 RESID 73 (F): CB 40.204 40.204 39.230 0.974 RESID 73 (F): H 8.197 8.197 8.236 -0.039 RESID 74 (E): N 118.652 118.652 118.661 -0.009 RESID 74 (E): HA 3.844 3.844 3.894 -0.050 RESID 74 (E): C 179.310 179.310 178.691 0.619 RESID 74 (E): CA 60.651 60.651 59.688 0.963 RESID 74 (E): CB 28.649 28.649 29.499 -0.850 RESID 74 (E): H 9.098 9.098 8.591 0.507 RESID 75 (K): N 117.836 117.836 119.297 -1.461 RESID 75 (K): HA 4.079 4.079 4.107 -0.028 RESID 75 (K): C 179.312 179.312 179.278 0.034 RESID 75 (K): CA 59.280 59.280 59.342 -0.062 RESID 75 (K): CB 32.343 32.343 32.241 0.102 RESID 75 (K): H 8.078 8.078 7.696 0.382 RESID 76 (T): N 118.581 118.581 117.847 0.734 RESID 76 (T): HA 4.168 4.168 4.117 0.051 RESID 76 (T): C 175.873 175.873 176.789 -0.916 RESID 76 (T): CA 67.009 67.009 66.988 0.021 RESID 76 (T): CB 68.404 68.404 68.543 -0.139 RESID 76 (T): H 8.031 8.031 8.305 -0.274 RESID 77 (V): N 122.994 122.994 121.495 1.499 RESID 77 (V): HA 3.392 3.392 3.535 -0.143 RESID 77 (V): C 177.137 177.137 177.587 -0.450 RESID 77 (V): CA 67.455 67.455 66.849 0.606 RESID 77 (V): CB 31.573 31.573 31.233 0.340 RESID 77 (V): H 7.999 7.999 8.128 -0.129 RESID 78 (V): N 117.994 117.994 118.912 -0.918 RESID 78 (V): HA 3.548 3.548 3.494 0.054 RESID 78 (V): C 177.830 177.830 177.518 0.312 RESID 78 (V): CA 67.274 67.274 66.405 0.869 RESID 78 (V): CB 31.743 31.743 31.292 0.451 RESID 78 (V): H 7.745 7.745 7.961 -0.216 RESID 79 (A): N 120.460 120.460 121.213 -0.753 RESID 79 (A): HA 4.180 4.180 4.070 0.110 RESID 79 (A): C 176.512 176.512 179.144 -2.632 RESID 79 (A): CA 55.101 55.101 54.913 0.188 RESID 79 (A): CB 18.170 18.170 18.112 0.058 RESID 79 (A): H 7.844 7.844 8.423 -0.579 RESID 80 (A): N 119.351 119.351 120.620 -1.269 RESID 80 (A): HA 2.996 2.996 3.719 -0.723 RESID 80 (A): C 180.805 180.805 179.442 1.363 RESID 80 (A): CA 54.657 54.657 54.899 -0.242 RESID 80 (A): CB 19.358 19.358 18.474 0.884 RESID 80 (A): H 8.178 8.178 8.040 0.138 RESID 81 (L): N 123.041 123.041 119.485 3.556 RESID 81 (L): HA 3.864 3.864 4.003 -0.139 RESID 81 (L): C 179.526 179.526 179.071 0.455 RESID 81 (L): CA 58.885 58.885 57.755 1.130 RESID 81 (L): CB 42.551 42.551 41.602 0.949 RESID 81 (L): H 8.469 8.469 7.243 1.226 RESID 82 (I): N 119.350 119.350 118.640 0.710 RESID 82 (I): HA 3.827 3.827 3.632 0.195 RESID 82 (I): C 179.375 179.375 178.120 1.255 RESID 82 (I): CA 64.579 64.579 65.301 -0.722 RESID 82 (I): CB 38.614 38.614 37.638 0.976 RESID 82 (I): H 7.988 7.988 7.313 0.675 RESID 83 (Q): N 118.033 118.033 118.385 -0.352 RESID 83 (Q): HA 4.193 4.193 3.922 0.271 RESID 83 (Q): C 179.932 179.932 178.617 1.315 RESID 83 (Q): CA 59.163 59.163 58.772 0.391 RESID 83 (Q): CB 28.694 28.694 28.016 0.678 RESID 83 (Q): H 8.665 8.665 8.145 0.520 RESID 84 (T): N 118.583 118.583 115.153 3.430 RESID 84 (T): HA 3.813 3.813 4.051 -0.238 RESID 84 (T): C 175.824 175.824 176.232 -0.408 RESID 84 (T): CA 68.515 68.515 67.546 0.969 RESID 84 (T): CB 67.514 67.514 68.821 -1.307 RESID 84 (T): H 8.355 8.355 8.169 0.186 RESID 85 (E): N 121.547 121.547 120.330 1.217 RESID 85 (E): HA 4.173 4.173 4.084 0.089 RESID 85 (E): C 178.637 178.637 178.290 0.347 RESID 85 (E): CA 60.376 60.376 59.186 1.190 RESID 85 (E): CB 29.212 29.212 28.780 0.432 RESID 85 (E): H 7.846 7.846 7.840 0.006 RESID 86 (E): N 118.203 118.203 119.400 -1.197 RESID 86 (E): HA 4.104 4.104 4.019 0.085 RESID 86 (E): C 179.080 179.080 178.805 0.275 RESID 86 (E): CA 59.684 59.684 59.021 0.663 RESID 86 (E): CB 29.558 29.558 29.110 0.448 RESID 86 (E): H 8.154 8.154 8.511 -0.357 RESID 87 (A): N 121.242 121.242 121.204 0.038 RESID 87 (A): HA 4.176 4.176 4.155 0.021 RESID 87 (A): C 181.299 181.299 179.264 2.035 RESID 87 (A): CA 55.216 55.216 54.680 0.536 RESID 87 (A): CB 19.233 19.233 18.680 0.553 RESID 87 (A): H 8.181 8.181 7.453 0.728 RESID 88 (L): N 119.086 119.086 117.562 1.524 RESID 88 (L): HA 3.997 3.997 4.147 -0.150 RESID 88 (L): C 179.526 179.526 178.459 1.067 RESID 88 (L): CA 57.548 57.548 56.077 1.471 RESID 88 (L): CB 41.244 41.244 41.577 -0.333 RESID 88 (L): H 8.379 8.379 7.453 0.926 RESID 89 (N): N 119.429 119.429 118.396 1.033 RESID 89 (N): HA 4.567 4.567 4.399 0.168 RESID 89 (N): C 177.117 177.117 175.700 1.417 RESID 89 (N): CA 56.004 56.004 56.838 -0.834 RESID 89 (N): CB 38.349 38.349 38.628 -0.279 RESID 89 (N): H 8.271 8.271 8.480 -0.209 RESID 90 (R): N 118.735 118.735 115.649 3.086 RESID 90 (R): HA 4.153 4.153 4.383 -0.230 RESID 90 (R): C 177.836 177.836 177.092 0.744 RESID 90 (R): CA 58.574 58.574 56.148 2.426 RESID 90 (R): CB 30.230 30.230 30.674 -0.444 RESID 90 (R): H 8.010 8.010 7.901 0.109 RESID 91 (R): N 118.976 118.976 118.910 0.066 RESID 91 (R): HA 4.209 4.209 4.258 -0.049 RESID 91 (R): C 177.455 177.455 177.824 -0.369 RESID 91 (R): CA 58.026 58.026 58.595 -0.569 RESID 91 (R): CB 30.787 30.787 31.296 -0.509 RESID 91 (R): H 7.833 7.833 7.781 0.052 RESID 92 (Q): N 118.834 118.834 115.359 3.475 RESID 92 (Q): HA 4.257 4.257 4.494 -0.237 RESID 92 (Q): C 177.362 177.362 177.861 -0.499 RESID 92 (Q): CA 57.488 57.488 56.689 0.799 RESID 92 (Q): CB 29.132 29.132 30.625 -1.493 RESID 92 (Q): H 7.988 7.988 8.091 -0.103 RESID 93 (I): N 120.499 120.499 122.361 -1.862 RESID 93 (I): HA 4.016 4.016 3.715 0.301 RESID 93 (I): C 177.002 177.002 177.109 -0.107 RESID 93 (I): CA 62.861 62.861 64.618 -1.757 RESID 93 (I): CB 38.568 38.568 37.463 1.105 RESID 93 (I): H 7.976 7.976 7.683 0.293 RESID 94 (N): N 120.172 120.172 118.934 1.238 RESID 94 (N): HA 4.639 4.639 4.296 0.343 RESID 94 (N): C 176.336 176.336 177.863 -1.527 RESID 94 (N): CA 54.317 54.317 57.027 -2.710 RESID 94 (N): CB 38.600 38.600 38.257 0.343 RESID 94 (N): H 8.272 8.272 8.265 0.007 RESID 95 (Q): N 120.288 120.288 118.448 1.840 RESID 95 (Q): HA 4.180 4.180 4.158 0.022 RESID 95 (Q): C 176.701 176.701 178.091 -1.390 RESID 95 (Q): CA 57.179 57.179 58.612 -1.433 RESID 95 (Q): CB 28.996 28.996 28.752 0.244 RESID 95 (Q): H 8.303 8.303 7.608 0.695 RESID 96 (A): N 123.219 123.219 122.039 1.180 RESID 96 (A): HA 4.261 4.261 4.161 0.100 RESID 96 (A): C 178.429 178.429 179.077 -0.648 RESID 96 (A): CA 53.432 53.432 54.618 -1.187 RESID 96 (A): CB 18.773 18.773 18.819 -0.046 RESID 96 (A): H 8.112 8.112 7.622 0.490 RESID 97 (L): N 119.452 119.452 115.879 3.573 RESID 97 (L): HA 4.301 4.301 4.283 0.018 RESID 97 (L): C 177.834 177.834 178.653 -0.819 RESID 97 (L): CA 55.746 55.746 57.315 -1.569 RESID 97 (L): CB 42.290 42.290 42.010 0.280 RESID 97 (L): H 7.932 7.932 8.094 -0.162 RESID 98 (L): N 121.124 121.124 119.438 1.686 RESID 98 (L): HA 4.377 4.377 4.295 0.082 RESID 98 (L): C 177.729 177.729 177.565 0.164 RESID 98 (L): CA 55.426 55.426 55.585 -0.159 RESID 98 (L): CB 42.406 42.406 42.491 -0.085 RESID 98 (L): H 7.947 7.947 7.831 0.116 RESID 99 (S): N 115.913 115.913 113.267 2.646 RESID 99 (S): HA 4.525 4.525 4.093 0.432 RESID 99 (S): C 174.980 174.980 175.369 -0.389 RESID 99 (S): CA 58.478 58.478 58.779 -0.301 RESID 99 (S): CB 63.839 63.839 62.023 1.816 RESID 99 (S): H 8.238 8.238 8.073 0.165 RESID 100 (T): N 114.610 114.610 116.973 -2.363 RESID 100 (T): HA 4.361 4.361 4.151 0.210 RESID 100 (T): C 175.368 175.368 176.064 -0.696 RESID 100 (T): CA 62.195 62.195 65.476 -3.281 RESID 100 (T): CB 69.794 69.794 68.917 0.877 RESID 100 (T): H 8.140 8.140 7.859 0.281 RESID 101 (G): N 110.650 110.650 106.047 4.603 RESID 101 (G): C 173.935 173.935 173.125 0.810 RESID 101 (G): CA 45.493 45.493 44.920 0.573 RESID 101 (G): H 8.353 8.353 8.284 0.069 RESID 102 (D): N 120.512 120.512 119.254 1.258 RESID 102 (D): HA 4.603 4.603 4.755 -0.152 RESID 102 (D): C 176.419 176.419 175.142 1.277 RESID 102 (D): CA 54.291 54.291 53.370 0.921 RESID 102 (D): CB 41.277 41.277 44.527 -3.250 RESID 102 (D): H 8.204 8.204 7.699 0.505 RESID 103 (L): N 122.331 122.331 121.397 0.934 RESID 103 (L): HA 4.258 4.258 4.289 -0.031 RESID 103 (L): C 177.394 177.394 175.425 1.969 RESID 103 (L): CA 55.528 55.528 55.644 -0.116 RESID 103 (L): CB 42.228 42.228 42.407 -0.179 RESID 103 (L): H 8.170 8.170 8.180 -0.010 RESID 104 (A): N 123.139 123.139 126.943 -3.804 RESID 104 (A): HA 4.200 4.200 4.639 -0.439 RESID 104 (A): C 177.730 177.730 175.795 1.935 RESID 104 (A): CA 52.774 52.774 51.988 0.786 RESID 104 (A): CB 19.005 19.005 19.365 -0.360 RESID 104 (A): H 8.150 8.150 8.324 -0.174 RESID 105 (H): N 117.105 117.105 120.692 -3.587 RESID 105 (H): HA 4.641 4.641 4.693 -0.052 RESID 105 (H): C 174.414 174.414 174.638 -0.224 RESID 105 (H): CA 55.520 55.520 57.211 -1.691 RESID 105 (H): CB 29.278 29.278 31.533 -2.255 RESID 105 (H): H 8.239 8.239 8.792 -0.553 RESID 106 (D): N 121.315 121.315 118.377 2.938 RESID 106 (D): HA 4.603 4.603 4.635 -0.032 RESID 106 (D): C 176.370 176.370 176.223 0.147 RESID 106 (D): CA 54.319 54.319 53.857 0.462 RESID 106 (D): CB 41.414 41.414 40.813 0.601 RESID 106 (D): H 8.298 8.298 8.157 0.141 RESID 107 (E): N 121.228 121.228 119.409 1.819 RESID 107 (E): HA 4.108 4.108 4.325 -0.217 RESID 107 (E): C 176.248 176.248 177.071 -0.823 RESID 107 (E): CA 57.192 57.192 57.106 0.086 RESID 107 (E): CB 30.095 30.095 30.191 -0.096 RESID 107 (E): H 8.536 8.536 8.208 0.328 N HA C CA CB H RESID 3 (E): -0.333 -0.341 1.068 0.370 -0.066 0.016 RESID 4 (V): -1.792 -0.027 -0.324 0.715 -1.357 -0.108 RESID 5 (E): 0.606 0.018 -0.060 -0.165 2.236 -0.268 RESID 6 (V): 2.315 0.477 ----- -4.792 1.853 0.285 RESID 7 (P): ----- -0.165 0.977 1.019 -0.429 ----- RESID 8 (G): 2.455 ----- 0.673 0.549 ----- 0.106 RESID 9 (L): 0.429 -0.294 1.100 1.237 0.830 -0.357 RESID 10 (L): -1.019 0.709 0.409 -1.593 2.454 0.392 RESID 11 (T): 3.022 -0.141 -1.083 2.297 -1.381 0.980 RESID 12 (D): 1.433 0.478 0.179 0.192 1.065 0.446 RESID 13 (H): 5.163 0.815 1.517 -2.322 1.168 0.946 RESID 14 (T): 2.700 -0.123 0.298 2.553 -0.779 0.846 RESID 15 (V): -6.765 0.108 0.647 0.787 2.816 0.406 RESID 16 (S): 6.869 -0.679 -1.492 1.497 2.107 1.730 RESID 17 (S): -5.522 -0.180 0.772 1.401 -0.449 0.067 RESID 18 (I): 4.832 -0.368 0.195 2.052 -0.557 0.355 RESID 19 (G): 3.266 ----- 0.022 -0.385 ----- -0.295 RESID 20 (H): -0.411 0.213 1.530 -1.470 -2.457 0.352 RESID 21 (D): 1.981 0.089 1.001 0.400 -0.492 0.852 RESID 22 (F): 1.357 -0.052 -1.061 0.873 -0.108 -0.160 RESID 23 (Y): -0.336 -0.206 0.243 0.169 0.030 1.091 RESID 24 (R): 2.133 -0.101 -1.560 0.183 0.196 0.980 RESID 25 (A): -2.055 0.011 0.371 -0.002 0.809 -0.376 RESID 26 (F): -1.065 -0.365 0.302 0.700 0.919 0.260 RESID 27 (S): -1.319 -0.385 0.337 0.645 0.088 0.492 RESID 28 (D): -2.471 -0.069 0.008 0.267 0.329 -0.048 RESID 29 (K): 0.009 0.035 -0.441 -0.061 2.601 -0.574 RESID 30 (W): -0.918 0.136 0.018 -0.601 0.161 0.054 RESID 31 (E): 1.716 0.078 0.027 -0.090 -0.188 -0.033 RESID 32 (S): -1.668 -0.360 0.309 0.034 0.383 -0.891 RESID 33 (D): -0.702 -0.132 0.067 0.314 -1.129 -0.233 RESID 34 (Y): 2.934 -0.328 1.059 1.842 0.208 0.868 RESID 35 (T): 2.879 0.154 0.121 -2.223 0.653 -0.327 RESID 36 (G): -0.824 ----- -2.502 -0.897 ----- -1.252 RESID 37 (N): -0.911 0.221 1.468 0.962 3.211 -0.048 RESID 38 (L): 8.278 -0.656 0.377 2.162 -0.437 0.695 RESID 39 (T): 5.019 -0.118 -0.475 1.427 -1.789 -0.045 RESID 40 (I): 1.488 0.150 -0.617 0.833 -2.685 0.637 RESID 41 (N): 0.432 -0.792 -0.597 0.475 -0.210 0.375 RESID 42 (E): -1.925 0.073 -1.265 -0.404 1.845 -0.488 RESID 43 (R): 5.780 0.199 ----- 0.232 -0.288 0.379 RESID 44 (P): ----- -0.136 0.209 0.888 0.571 ----- RESID 45 (S): -5.325 0.122 -0.182 -0.848 -0.432 -0.448 RESID 46 (A): -0.834 0.135 -0.192 -0.261 -0.219 0.002 RESID 47 (R): 0.726 0.272 -0.786 -1.777 1.005 0.369 RESID 48 (A): 3.648 -0.162 1.004 1.107 -1.595 -0.036 RESID 49 (G): -1.153 ----- 0.716 -1.485 ----- -0.578 RESID 50 (S): -2.360 -0.412 -1.313 0.990 0.563 -0.510 RESID 51 (W): -1.770 0.757 0.213 -0.599 0.097 0.023 RESID 52 (I): 2.353 0.247 0.670 -1.826 0.002 -0.120 RESID 53 (T): -7.439 0.315 0.553 -2.463 0.950 -0.776 RESID 54 (I): -4.764 0.093 2.049 2.248 -2.186 0.034 RESID 55 (T): -4.831 0.343 0.396 -1.062 0.801 0.367 RESID 56 (V): -5.972 -0.287 -0.291 -0.701 1.850 -0.463 RESID 57 (N): -1.397 -0.067 -0.561 -0.882 -0.344 -0.213 RESID 58 (Q): 0.576 -0.300 0.448 1.342 -2.472 0.331 RESID 59 (D): -0.381 -0.175 0.822 0.397 -2.658 0.099 RESID 60 (V): 1.089 -0.254 1.173 0.840 -0.981 0.043 RESID 61 (I): -0.563 -0.050 -0.085 -0.605 -1.186 0.894 RESID 62 (F): -1.108 -0.222 -0.795 1.220 0.040 -0.049 RESID 63 (Q): 2.776 0.311 -0.711 -0.124 -0.100 -0.319 RESID 64 (T): 1.615 -0.126 -1.994 -0.345 -2.061 -0.095 RESID 65 (F): 2.237 -0.143 -0.519 0.155 0.467 -0.196 RESID 66 (L): 1.536 -0.197 -0.603 ----- -1.001 -0.260 RESID 67 (F): 3.471 -0.812 ----- ----- -1.470 -0.635 RESID 68 (P): ----- -0.052 -1.265 -2.339 -0.125 ----- RESID 69 (L): 2.615 -0.153 ----- -0.488 -1.641 0.095 RESID 70 (K): 5.821 ----- ----- 0.033 -3.070 0.196 RESID 71 (R): 4.257 ----- 2.899 -0.050 ----- -0.393 RESID 72 (D): -1.232 0.096 -0.130 -0.274 -0.177 -0.470 RESID 73 (F): 1.152 0.003 0.094 1.449 0.974 -0.039 RESID 74 (E): -0.009 -0.050 0.619 0.963 -0.850 0.507 RESID 75 (K): -1.461 -0.028 0.034 -0.062 0.102 0.382 RESID 76 (T): 0.734 0.051 -0.916 0.021 -0.139 -0.274 RESID 77 (V): 1.499 -0.143 -0.450 0.606 0.340 -0.129 RESID 78 (V): -0.918 0.054 0.312 0.869 0.451 -0.216 RESID 79 (A): -0.753 0.110 -2.632 0.188 0.058 -0.579 RESID 80 (A): -1.269 -0.723 1.363 -0.242 0.884 0.138 RESID 81 (L): 3.556 -0.139 0.455 1.130 0.949 1.226 RESID 82 (I): 0.710 0.195 1.255 -0.722 0.976 0.675 RESID 83 (Q): -0.352 0.271 1.315 0.391 0.678 0.520 RESID 84 (T): 3.430 -0.238 -0.408 0.969 -1.307 0.186 RESID 85 (E): 1.217 0.089 0.347 1.190 0.432 0.006 RESID 86 (E): -1.197 0.085 0.275 0.663 0.448 -0.357 RESID 87 (A): 0.038 0.021 2.035 0.536 0.553 0.728 RESID 88 (L): 1.524 -0.150 1.067 1.471 -0.333 0.926 RESID 89 (N): 1.033 0.168 1.417 -0.834 -0.279 -0.209 RESID 90 (R): 3.086 -0.230 0.744 2.426 -0.444 0.109 RESID 91 (R): 0.066 -0.049 -0.369 -0.569 -0.509 0.052 RESID 92 (Q): 3.475 -0.237 -0.499 0.799 -1.493 -0.103 RESID 93 (I): -1.862 0.301 -0.107 -1.757 1.105 0.293 RESID 94 (N): 1.238 0.343 -1.527 -2.710 0.343 0.007 RESID 95 (Q): 1.840 0.022 -1.390 -1.433 0.244 0.695 RESID 96 (A): 1.180 0.100 -0.648 -1.187 -0.046 0.490 RESID 97 (L): 3.573 0.018 -0.819 -1.569 0.280 -0.162 RESID 98 (L): 1.686 0.082 0.164 -0.159 -0.085 0.116 RESID 99 (S): 2.646 0.432 -0.389 -0.301 1.816 0.165 RESID 100 (T): -2.363 0.210 -0.696 -3.281 0.877 0.281 RESID 101 (G): 4.603 ----- 0.810 0.573 ----- 0.069 RESID 102 (D): 1.258 -0.152 1.277 0.921 -3.250 0.505 RESID 103 (L): 0.934 -0.031 1.969 -0.116 -0.179 -0.010 RESID 104 (A): -3.804 -0.439 1.935 0.786 -0.360 -0.174 RESID 105 (H): -3.587 -0.052 -0.224 -1.691 -2.255 -0.553 RESID 106 (D): 2.938 -0.032 0.147 0.462 0.601 0.141 RESID 107 (E): 1.819 -0.217 -0.823 0.086 -0.096 0.328 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 103 Average Difference: -0.552 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 109 Average Difference: 0.029 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 101 Average Difference: -0.118 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 104 Average Difference: -0.044 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 100 Average Difference: 0.047 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 103 Average Difference: -0.105 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.674 -1.261 RESID 2 (V): HA 4.132 4.132 4.376 -0.244 RESID 2 (V): C 175.957 175.957 175.244 0.713 RESID 2 (V): CA 62.517 62.517 62.250 0.267 RESID 2 (V): CB 32.676 32.676 33.704 -1.028 RESID 2 (V): H 8.453 8.453 8.364 0.089 RESID 3 (E): N 125.255 125.255 125.776 -0.521 RESID 3 (E): HA 4.348 4.348 4.704 -0.356 RESID 3 (E): C 176.154 176.154 175.091 1.063 RESID 3 (E): CA 56.469 56.469 55.617 0.852 RESID 3 (E): CB 30.382 30.382 31.786 -1.404 RESID 3 (E): H 8.587 8.587 8.406 0.181 RESID 4 (V): N 121.132 121.132 121.186 -0.054 RESID 4 (V): HA 4.121 4.121 4.278 -0.157 RESID 4 (V): C 175.762 175.762 175.696 0.066 RESID 4 (V): CA 62.028 62.028 61.764 0.264 RESID 4 (V): CB 33.056 33.056 34.014 -0.958 RESID 4 (V): H 8.172 8.172 8.140 0.032 RESID 5 (E): N 125.223 125.223 124.671 0.552 RESID 5 (E): HA 4.324 4.324 4.288 0.036 RESID 5 (E): C 176.006 176.006 176.098 -0.092 RESID 5 (E): CA 56.389 56.389 56.591 -0.202 RESID 5 (E): CB 30.419 30.419 28.095 2.324 RESID 5 (E): H 8.472 8.472 8.753 -0.281 RESID 6 (V): N 123.435 123.435 120.991 2.444 RESID 6 (V): HA 4.436 4.436 3.952 0.484 RESID 6 (V): CA 59.746 59.746 64.584 -4.838 RESID 6 (V): CB 32.738 32.738 30.824 1.914 RESID 6 (V): H 8.288 8.288 8.014 0.274 RESID 7 (P): HA 4.436 4.436 4.602 -0.166 RESID 7 (P): C 177.461 177.461 176.481 0.980 RESID 7 (P): CA 63.345 63.345 62.332 1.013 RESID 7 (P): CB 32.304 32.304 32.754 -0.450 RESID 8 (G): N 108.925 108.925 106.386 2.539 RESID 8 (G): C 173.995 173.995 173.298 0.697 RESID 8 (G): CA 45.426 45.426 44.926 0.500 RESID 8 (G): H 8.334 8.334 8.217 0.117 RESID 9 (L): N 121.559 121.559 121.128 0.431 RESID 9 (L): HA 4.459 4.459 4.752 -0.293 RESID 9 (L): C 176.870 176.870 175.755 1.115 RESID 9 (L): CA 55.621 55.621 54.425 1.196 RESID 9 (L): CB 43.048 43.048 42.220 0.828 RESID 9 (L): H 8.150 8.150 8.502 -0.352 RESID 10 (L): N 122.690 122.690 122.589 0.101 RESID 10 (L): HA 5.161 5.161 4.414 0.747 RESID 10 (L): C 177.427 177.427 177.130 0.297 RESID 10 (L): CA 53.862 53.862 55.753 -1.891 RESID 10 (L): CB 43.648 43.648 41.870 1.778 RESID 10 (L): H 8.348 8.348 7.751 0.597 RESID 11 (T): N 124.118 124.118 119.105 5.013 RESID 11 (T): HA 4.295 4.295 4.432 -0.137 RESID 11 (T): C 172.853 172.853 173.885 -1.032 RESID 11 (T): CA 63.577 63.577 60.924 2.653 RESID 11 (T): CB 69.325 69.325 71.427 -2.102 RESID 11 (T): H 9.186 9.186 8.007 1.179 RESID 12 (D): N 127.226 127.226 125.542 1.684 RESID 12 (D): HA 4.297 4.297 3.884 0.413 RESID 12 (D): C 176.060 176.060 175.832 0.228 RESID 12 (D): CA 53.779 53.779 53.433 0.346 RESID 12 (D): CB 39.044 39.044 37.990 1.054 RESID 12 (D): H 8.880 8.880 8.384 0.496 RESID 13 (H): N 127.146 127.146 122.094 5.052 RESID 13 (H): HA 5.308 5.308 4.435 0.873 RESID 13 (H): C 175.365 175.365 173.809 1.556 RESID 13 (H): CA 53.158 53.158 55.528 -2.370 RESID 13 (H): CB 28.954 28.954 27.750 1.204 RESID 13 (H): H 8.867 8.867 7.891 0.976 RESID 14 (T): N 112.885 112.885 110.063 2.822 RESID 14 (T): HA 4.522 4.522 4.579 -0.057 RESID 14 (T): C 174.626 174.626 174.122 0.504 RESID 14 (T): CA 63.245 63.245 60.626 2.619 RESID 14 (T): CB 70.178 70.178 70.893 -0.715 RESID 14 (T): H 8.583 8.583 7.633 0.951 RESID 15 (V): N 113.207 113.207 118.456 -5.249 RESID 15 (V): HA 4.645 4.645 4.438 0.207 RESID 15 (V): C 175.216 175.216 174.930 0.286 RESID 15 (V): CA 62.263 62.263 61.661 0.602 RESID 15 (V): CB 35.380 35.380 32.080 3.300 RESID 15 (V): H 9.104 9.104 8.271 0.833 RESID 16 (S): N 122.970 122.970 115.361 7.609 RESID 16 (S): HA 4.196 4.196 4.918 -0.722 RESID 16 (S): C 174.515 174.515 175.499 -0.984 RESID 16 (S): CA 57.126 57.126 56.182 0.944 RESID 16 (S): CB 67.073 67.073 65.156 1.917 RESID 16 (S): H 9.340 9.340 7.735 1.605 RESID 17 (S): N 116.643 116.643 122.391 -5.748 RESID 17 (S): HA 4.157 4.157 4.372 -0.215 RESID 17 (S): C 176.576 176.576 175.601 0.975 RESID 17 (S): CA 62.451 62.451 61.013 1.438 RESID 17 (S): CB 62.539 62.539 62.997 -0.458 RESID 17 (S): H 8.926 8.926 8.872 0.054 RESID 18 (I): N 120.198 120.198 115.419 4.779 RESID 18 (I): HA 4.071 4.071 4.437 -0.366 RESID 18 (I): C 177.925 177.925 177.876 0.049 RESID 18 (I): CA 64.381 64.381 62.444 1.937 RESID 18 (I): CB 37.580 37.580 38.296 -0.716 RESID 18 (I): H 7.848 7.848 7.560 0.288 RESID 19 (G): N 111.905 111.905 108.575 3.330 RESID 19 (G): C 176.153 176.153 175.798 0.355 RESID 19 (G): CA 46.840 46.840 47.274 -0.434 RESID 19 (G): H 7.921 7.921 8.192 -0.271 RESID 20 (H): N 120.808 120.808 120.948 -0.140 RESID 20 (H): HA 4.762 4.762 4.613 0.149 RESID 20 (H): C 178.606 178.606 176.640 1.966 RESID 20 (H): CA 57.858 57.858 57.633 0.225 RESID 20 (H): CB 27.715 27.715 30.350 -2.635 RESID 20 (H): H 8.842 8.842 8.461 0.381 RESID 21 (D): N 121.572 121.572 120.075 1.497 RESID 21 (D): HA 4.534 4.534 4.482 0.052 RESID 21 (D): C 179.630 179.630 178.543 1.087 RESID 21 (D): CA 57.505 57.505 57.163 0.342 RESID 21 (D): CB 39.765 39.765 40.230 -0.465 RESID 21 (D): H 8.592 8.592 7.738 0.854 RESID 22 (F): N 123.889 123.889 122.540 1.349 RESID 22 (F): HA 4.095 4.095 4.144 -0.049 RESID 22 (F): C 175.647 175.647 176.699 -1.052 RESID 22 (F): CA 62.928 62.928 62.122 0.806 RESID 22 (F): CB 39.147 39.147 39.268 -0.121 RESID 22 (F): H 8.790 8.790 9.000 -0.210 RESID 23 (Y): N 119.855 119.855 120.228 -0.373 RESID 23 (Y): HA 3.781 3.781 4.027 -0.246 RESID 23 (Y): C 177.585 177.585 177.389 0.196 RESID 23 (Y): CA 62.973 62.973 63.044 -0.071 RESID 23 (Y): CB 38.379 38.379 38.621 -0.242 RESID 23 (Y): H 9.008 9.008 7.986 1.022 RESID 24 (R): N 120.673 120.673 118.553 2.120 RESID 24 (R): HA 3.718 3.718 3.888 -0.170 RESID 24 (R): C 177.149 177.149 178.755 -1.606 RESID 24 (R): CA 59.360 59.360 59.286 0.074 RESID 24 (R): CB 30.434 30.434 30.298 0.136 RESID 24 (R): H 8.576 8.576 7.756 0.820 RESID 25 (A): N 120.718 120.718 122.669 -1.951 RESID 25 (A): HA 4.111 4.111 4.113 -0.002 RESID 25 (A): C 179.502 179.502 179.079 0.423 RESID 25 (A): CA 54.810 54.810 54.833 -0.023 RESID 25 (A): CB 19.390 19.390 18.595 0.795 RESID 25 (A): H 8.080 8.080 8.423 -0.343 RESID 26 (F): N 118.193 118.193 119.191 -0.998 RESID 26 (F): HA 3.498 3.498 3.839 -0.341 RESID 26 (F): C 177.120 177.120 176.842 0.278 RESID 26 (F): CA 61.297 61.297 61.177 0.120 RESID 26 (F): CB 39.907 39.907 39.225 0.682 RESID 26 (F): H 8.467 8.467 8.245 0.222 RESID 27 (S): N 112.572 112.572 113.885 -1.313 RESID 27 (S): HA 3.845 3.845 4.249 -0.404 RESID 27 (S): C 176.828 176.828 176.451 0.377 RESID 27 (S): CA 61.656 61.656 61.046 0.610 RESID 27 (S): CB 62.952 62.952 62.848 0.104 RESID 27 (S): H 8.477 8.477 8.081 0.396 RESID 28 (D): N 119.022 119.022 121.515 -2.493 RESID 28 (D): HA 4.424 4.424 4.505 -0.081 RESID 28 (D): C 177.325 177.325 177.333 -0.008 RESID 28 (D): CA 56.657 56.657 56.408 0.249 RESID 28 (D): CB 41.274 41.274 40.961 0.313 RESID 28 (D): H 8.019 8.019 8.055 -0.036 RESID 29 (K): N 115.330 115.330 115.319 0.011 RESID 29 (K): HA 4.359 4.359 4.330 0.029 RESID 29 (K): C 175.910 175.910 176.368 -0.458 RESID 29 (K): CA 55.164 55.164 55.276 -0.112 RESID 29 (K): CB 35.310 35.310 32.767 2.543 RESID 29 (K): H 6.910 6.910 7.509 -0.599 RESID 30 (W): N 122.847 122.847 123.781 -0.934 RESID 30 (W): HA 4.177 4.177 4.075 0.102 RESID 30 (W): C 175.188 175.188 175.163 0.025 RESID 30 (W): CA 58.041 58.041 58.724 -0.683 RESID 30 (W): CB 29.920 29.920 29.792 0.128 RESID 30 (W): H 7.638 7.638 7.627 0.011 RESID 31 (E): N 128.182 128.182 125.461 2.721 RESID 31 (E): HA 4.159 4.159 4.079 0.080 RESID 31 (E): C 173.960 173.960 173.937 0.023 RESID 31 (E): CA 55.114 55.114 55.279 -0.165 RESID 31 (E): CB 31.083 31.083 30.875 0.208 RESID 31 (E): H 7.426 7.426 7.473 -0.047 RESID 32 (S): N 115.672 115.672 118.959 -3.287 RESID 32 (S): HA 4.100 4.100 4.553 -0.453 RESID 32 (S): C 173.864 173.864 173.737 0.127 RESID 32 (S): CA 57.344 57.344 57.399 -0.055 RESID 32 (S): CB 64.220 64.220 65.546 -1.326 RESID 32 (S): H 7.276 7.276 7.960 -0.684 RESID 33 (D): N 123.759 123.759 121.292 2.467 RESID 33 (D): HA 4.623 4.623 4.615 0.008 RESID 33 (D): C 176.175 176.175 176.550 -0.375 RESID 33 (D): CA 54.129 54.129 54.543 -0.414 RESID 33 (D): CB 40.610 40.610 41.523 -0.913 RESID 33 (D): H 8.429 8.429 8.636 -0.207 RESID 34 (Y): N 122.283 122.283 118.222 4.061 RESID 34 (Y): HA 4.574 4.574 4.608 -0.034 RESID 34 (Y): C 177.025 177.025 175.804 1.221 RESID 34 (Y): CA 58.817 58.817 57.690 1.127 RESID 34 (Y): CB 39.134 39.134 38.912 0.222 RESID 34 (Y): H 8.649 8.649 7.715 0.934 RESID 35 (T): N 116.852 116.852 112.385 4.467 RESID 35 (T): HA 4.311 4.311 4.144 0.167 RESID 35 (T): C 174.704 174.704 174.141 0.563 RESID 35 (T): CA 61.364 61.364 63.109 -1.745 RESID 35 (T): CB 69.454 69.454 68.809 0.645 RESID 35 (T): H 8.067 8.067 8.439 -0.372 RESID 36 (G): N 107.698 107.698 107.358 0.340 RESID 36 (G): C 171.455 171.455 174.227 -2.772 RESID 36 (G): CA 44.518 44.518 45.075 -0.557 RESID 36 (G): H 5.732 5.732 6.603 -0.871 RESID 37 (N): N 117.424 117.424 118.937 -1.513 RESID 37 (N): HA 4.985 4.985 4.726 0.259 RESID 37 (N): C 175.393 175.393 173.677 1.716 RESID 37 (N): CA 53.833 53.833 53.262 0.571 RESID 37 (N): CB 40.513 40.513 37.255 3.258 RESID 37 (N): H 8.346 8.346 8.507 -0.161 RESID 38 (L): N 126.809 126.809 118.561 8.248 RESID 38 (L): HA 4.998 4.998 5.651 -0.653 RESID 38 (L): C 175.770 175.770 175.378 0.392 RESID 38 (L): CA 55.014 55.014 52.852 2.162 RESID 38 (L): CB 45.066 45.066 45.513 -0.447 RESID 38 (L): H 8.469 8.469 7.777 0.692 RESID 39 (T): N 119.369 119.369 114.325 5.044 RESID 39 (T): HA 4.799 4.799 4.929 -0.130 RESID 39 (T): C 172.224 172.224 172.704 -0.480 RESID 39 (T): CA 61.958 61.958 60.534 1.424 RESID 39 (T): CB 70.327 70.327 72.119 -1.792 RESID 39 (T): H 8.849 8.849 8.896 -0.047 RESID 40 (I): N 125.490 125.490 123.833 1.657 RESID 40 (I): HA 4.520 4.520 4.373 0.147 RESID 40 (I): C 173.125 173.125 173.742 -0.617 RESID 40 (I): CA 61.181 61.181 60.360 0.821 RESID 40 (I): CB 37.450 37.450 40.209 -2.759 RESID 40 (I): H 8.562 8.562 7.938 0.624 RESID 41 (N): N 124.656 124.656 123.984 0.672 RESID 41 (N): HA 4.900 4.900 5.678 -0.778 RESID 41 (N): C 173.445 173.445 174.002 -0.557 RESID 41 (N): CA 52.079 52.079 51.588 0.491 RESID 41 (N): CB 42.116 42.116 42.412 -0.296 RESID 41 (N): H 9.173 9.173 8.797 0.376 RESID 42 (E): N 120.095 120.095 121.368 -1.273 RESID 42 (E): HA 5.385 5.385 5.317 0.068 RESID 42 (E): C 173.971 173.971 175.375 -1.404 RESID 42 (E): CA 54.130 54.130 54.694 -0.564 RESID 42 (E): CB 35.457 35.457 33.226 2.231 RESID 42 (E): H 7.741 7.741 8.213 -0.472 RESID 43 (R): N 127.178 127.178 121.674 5.504 RESID 43 (R): HA 5.033 5.033 4.770 0.263 RESID 43 (R): CA 52.695 52.695 52.233 0.462 RESID 43 (R): CB 32.488 32.488 31.929 0.559 RESID 43 (R): H 9.039 9.039 8.720 0.319 RESID 44 (P): HA 4.727 4.727 4.632 0.095 RESID 44 (P): C 176.335 176.335 176.378 -0.043 RESID 44 (P): CA 63.342 63.342 62.794 0.548 RESID 44 (P): CB 32.674 32.674 32.288 0.386 RESID 45 (S): N 117.089 117.089 122.532 -5.443 RESID 45 (S): HA 4.837 4.837 4.735 0.102 RESID 45 (S): C 174.334 174.334 174.829 -0.495 RESID 45 (S): CA 56.688 56.688 57.538 -0.850 RESID 45 (S): CB 64.628 64.628 63.747 0.881 RESID 45 (S): H 8.497 8.497 8.822 -0.325 RESID 46 (A): N 126.901 126.901 126.249 0.652 RESID 46 (A): HA 4.222 4.222 4.035 0.187 RESID 46 (A): C 178.171 178.171 178.513 -0.342 RESID 46 (A): CA 54.088 54.088 54.422 -0.334 RESID 46 (A): CB 18.592 18.592 18.910 -0.318 RESID 46 (A): H 8.780 8.780 8.596 0.184 RESID 47 (R): N 117.860 117.860 117.049 0.811 RESID 47 (R): HA 4.410 4.410 4.163 0.247 RESID 47 (R): C 175.674 175.674 176.484 -0.810 RESID 47 (R): CA 56.252 56.252 58.052 -1.800 RESID 47 (R): CB 30.586 30.586 29.580 1.006 RESID 47 (R): H 8.381 8.381 8.005 0.376 RESID 48 (A): N 121.099 121.099 117.786 3.313 RESID 48 (A): HA 4.419 4.419 4.665 -0.246 RESID 48 (A): C 176.874 176.874 176.023 0.851 RESID 48 (A): CA 53.268 53.268 52.240 1.028 RESID 48 (A): CB 19.781 19.781 21.830 -2.049 RESID 48 (A): H 8.012 8.012 8.224 -0.212 RESID 49 (G): N 106.126 106.126 107.053 -0.927 RESID 49 (G): C 172.803 172.803 172.043 0.760 RESID 49 (G): CA 44.490 44.490 46.030 -1.540 RESID 49 (G): H 7.946 7.946 8.428 -0.482 RESID 50 (S): N 113.972 113.972 115.849 -1.877 RESID 50 (S): HA 4.736 4.736 5.089 -0.353 RESID 50 (S): C 171.367 171.367 172.507 -1.140 RESID 50 (S): CA 57.165 57.165 56.229 0.936 RESID 50 (S): CB 66.797 66.797 66.263 0.534 RESID 50 (S): H 7.631 7.631 8.183 -0.552 RESID 51 (W): N 121.787 121.787 123.290 -1.503 RESID 51 (W): HA 4.856 4.856 4.249 0.607 RESID 51 (W): C 176.055 176.055 175.786 0.269 RESID 51 (W): CA 56.793 56.793 57.226 -0.433 RESID 51 (W): CB 30.534 30.534 30.557 -0.023 RESID 51 (W): H 8.588 8.588 8.572 0.016 RESID 52 (I): N 126.898 126.898 124.879 2.019 RESID 52 (I): HA 5.071 5.071 4.819 0.252 RESID 52 (I): C 175.754 175.754 175.129 0.625 RESID 52 (I): CA 56.733 56.733 58.546 -1.813 RESID 52 (I): CB 38.355 38.355 38.263 0.092 RESID 52 (I): H 8.963 8.963 9.086 -0.123 RESID 53 (T): N 116.271 116.271 123.654 -7.383 RESID 53 (T): HA 5.095 5.095 4.791 0.304 RESID 53 (T): C 173.382 173.382 172.848 0.534 RESID 53 (T): CA 59.290 59.290 61.787 -2.497 RESID 53 (T): CB 71.819 71.819 70.895 0.924 RESID 53 (T): H 8.371 8.371 9.143 -0.772 RESID 54 (I): N 124.947 124.947 129.697 -4.750 RESID 54 (I): HA 5.183 5.183 5.085 0.098 RESID 54 (I): C 175.952 175.952 173.893 2.059 RESID 54 (I): CA 60.594 60.594 58.352 2.243 RESID 54 (I): CB 38.617 38.617 40.842 -2.225 RESID 54 (I): H 9.056 9.056 9.044 0.012 RESID 55 (T): N 118.298 118.298 123.094 -4.796 RESID 55 (T): HA 5.458 5.458 5.124 0.334 RESID 55 (T): C 173.980 173.980 173.574 0.406 RESID 55 (T): CA 58.717 58.717 59.774 -1.057 RESID 55 (T): CB 71.839 71.839 71.065 0.774 RESID 55 (T): H 9.250 9.250 8.907 0.343 RESID 56 (V): N 120.047 120.047 125.969 -5.922 RESID 56 (V): HA 4.420 4.420 4.730 -0.310 RESID 56 (V): C 176.226 176.226 176.531 -0.305 RESID 56 (V): CA 61.041 61.041 61.683 -0.642 RESID 56 (V): CB 33.761 33.761 31.934 1.827 RESID 56 (V): H 8.435 8.435 8.816 -0.381 RESID 57 (N): N 125.479 125.479 126.866 -1.387 RESID 57 (N): HA 4.195 4.195 4.265 -0.070 RESID 57 (N): C 175.026 175.026 175.581 -0.555 RESID 57 (N): CA 55.696 55.696 56.578 -0.882 RESID 57 (N): CB 36.999 36.999 37.343 -0.344 RESID 57 (N): H 9.199 9.199 9.388 -0.189 RESID 58 (Q): N 116.897 116.897 116.331 0.566 RESID 58 (Q): HA 4.186 4.186 4.486 -0.300 RESID 58 (Q): C 175.237 175.237 174.788 0.449 RESID 58 (Q): CA 56.839 56.839 55.498 1.341 RESID 58 (Q): CB 28.583 28.583 31.055 -2.472 RESID 58 (Q): H 8.576 8.576 8.250 0.326 RESID 59 (D): N 122.465 122.465 122.829 -0.364 RESID 59 (D): HA 4.716 4.716 4.896 -0.180 RESID 59 (D): C 175.302 175.302 174.489 0.813 RESID 59 (D): CA 54.133 54.133 53.725 0.408 RESID 59 (D): CB 41.453 41.453 44.115 -2.663 RESID 59 (D): H 8.343 8.343 8.235 0.108 RESID 60 (V): N 124.577 124.577 123.500 1.077 RESID 60 (V): HA 3.877 3.877 4.144 -0.267 RESID 60 (V): C 176.802 176.802 175.586 1.216 RESID 60 (V): CA 63.781 63.781 62.944 0.837 RESID 60 (V): CB 31.734 31.734 32.735 -1.001 RESID 60 (V): H 8.754 8.754 8.728 0.026 RESID 61 (I): N 123.852 123.852 124.310 -0.458 RESID 61 (I): HA 4.519 4.519 4.566 -0.047 RESID 61 (I): C 175.073 175.073 175.107 -0.034 RESID 61 (I): CA 60.599 60.599 61.181 -0.582 RESID 61 (I): CB 38.970 38.970 40.186 -1.216 RESID 61 (I): H 8.984 8.984 8.071 0.913 RESID 62 (F): N 119.927 119.927 120.844 -0.917 RESID 62 (F): HA 4.646 4.646 4.860 -0.214 RESID 62 (F): C 171.958 171.958 172.807 -0.849 RESID 62 (F): CA 58.371 58.371 57.426 0.945 RESID 62 (F): CB 42.810 42.810 42.715 0.095 RESID 62 (F): H 7.557 7.557 7.601 -0.044 RESID 63 (Q): N 125.524 125.524 122.719 2.805 RESID 63 (Q): HA 5.109 5.109 4.812 0.297 RESID 63 (Q): C 172.837 172.837 173.545 -0.708 RESID 63 (Q): CA 53.762 53.762 53.880 -0.118 RESID 63 (Q): CB 32.680 32.680 32.778 -0.098 RESID 63 (Q): H 7.389 7.389 7.686 -0.296 RESID 64 (T): N 115.981 115.981 114.938 1.043 RESID 64 (T): HA 4.428 4.428 4.513 -0.085 RESID 64 (T): C 169.980 169.980 172.124 -2.144 RESID 64 (T): CA 60.555 60.555 61.034 -0.479 RESID 64 (T): CB 69.083 69.083 71.806 -2.723 RESID 64 (T): H 8.588 8.588 8.728 -0.140 RESID 65 (F): N 125.997 125.997 123.791 2.206 RESID 65 (F): HA 4.414 4.414 4.511 -0.097 RESID 65 (F): C 173.940 173.940 174.402 -0.462 RESID 65 (F): CA 57.250 57.250 57.227 0.023 RESID 65 (F): CB 40.713 40.713 40.042 0.671 RESID 65 (F): H 8.054 8.054 8.265 -0.211 RESID 66 (L): N 127.935 127.935 125.770 2.165 RESID 66 (L): HA 4.452 4.452 4.528 -0.076 RESID 66 (L): C 174.502 174.502 175.126 -0.624 RESID 66 (L): CB 43.609 43.609 44.547 -0.938 RESID 66 (L): H 8.383 8.383 8.522 -0.139 RESID 67 (F): N 123.162 123.162 119.205 3.957 RESID 67 (F): HA 4.624 4.624 5.435 -0.811 RESID 67 (F): CB 39.127 39.127 40.736 -1.609 RESID 67 (F): H 8.285 8.285 8.781 -0.496 RESID 68 (P): HA 4.447 4.447 4.505 -0.058 RESID 68 (P): C 175.918 175.918 176.907 -0.989 RESID 68 (P): CA 61.623 61.623 64.016 -2.393 RESID 68 (P): CB 32.221 32.221 32.325 -0.104 RESID 69 (L): N 121.360 121.360 119.994 1.366 RESID 69 (L): HA 4.194 4.194 4.302 -0.108 RESID 69 (L): CA 55.251 55.251 55.510 -0.259 RESID 69 (L): CB 40.677 40.677 42.306 -1.629 RESID 69 (L): H 8.300 8.300 8.292 0.008 RESID 70 (K): N 123.012 123.012 116.887 6.125 RESID 70 (K): CA 55.700 55.700 55.814 -0.114 RESID 70 (K): CB 29.720 29.720 33.033 -3.313 RESID 70 (K): H 8.156 8.156 7.885 0.271 RESID 71 (R): N 125.250 125.250 120.391 4.859 RESID 71 (R): C 179.581 179.581 176.687 2.894 RESID 71 (R): CA 57.218 57.218 56.416 0.802 RESID 71 (R): H 8.279 8.279 8.858 -0.579 RESID 72 (D): N 119.355 119.355 120.224 -0.869 RESID 72 (D): HA 4.746 4.746 4.539 0.207 RESID 72 (D): C 177.124 177.124 177.440 -0.316 RESID 72 (D): CA 55.673 55.673 56.004 -0.331 RESID 72 (D): CB 40.047 40.047 40.471 -0.424 RESID 72 (D): H 8.182 8.182 8.401 -0.219 RESID 73 (F): N 122.846 122.846 121.867 0.979 RESID 73 (F): HA 4.130 4.130 4.104 0.026 RESID 73 (F): C 176.729 176.729 176.822 -0.093 RESID 73 (F): CA 63.022 63.022 62.127 0.895 RESID 73 (F): CB 40.204 40.204 39.211 0.994 RESID 73 (F): H 8.197 8.197 8.350 -0.153 RESID 74 (E): N 118.652 118.652 118.582 0.070 RESID 74 (E): HA 3.844 3.844 3.891 -0.047 RESID 74 (E): C 179.310 179.310 178.718 0.592 RESID 74 (E): CA 60.651 60.651 59.717 0.934 RESID 74 (E): CB 28.649 28.649 29.375 -0.726 RESID 74 (E): H 9.098 9.098 9.077 0.021 RESID 75 (K): N 117.836 117.836 119.437 -1.601 RESID 75 (K): HA 4.079 4.079 4.091 -0.012 RESID 75 (K): C 179.312 179.312 179.337 -0.025 RESID 75 (K): CA 59.280 59.280 59.417 -0.137 RESID 75 (K): CB 32.343 32.343 32.231 0.112 RESID 75 (K): H 8.078 8.078 7.740 0.338 RESID 76 (T): N 118.581 118.581 117.556 1.025 RESID 76 (T): HA 4.168 4.168 4.144 0.024 RESID 76 (T): C 175.873 175.873 176.788 -0.915 RESID 76 (T): CA 67.009 67.009 66.925 0.084 RESID 76 (T): CB 68.404 68.404 68.571 -0.167 RESID 76 (T): H 8.031 8.031 8.351 -0.320 RESID 77 (V): N 122.994 122.994 121.703 1.291 RESID 77 (V): HA 3.392 3.392 3.541 -0.149 RESID 77 (V): C 177.137 177.137 177.578 -0.441 RESID 77 (V): CA 67.455 67.455 66.891 0.564 RESID 77 (V): CB 31.573 31.573 31.249 0.324 RESID 77 (V): H 7.999 7.999 8.136 -0.137 RESID 78 (V): N 117.994 117.994 118.912 -0.918 RESID 78 (V): HA 3.548 3.548 3.498 0.050 RESID 78 (V): C 177.830 177.830 177.533 0.297 RESID 78 (V): CA 67.274 67.274 66.433 0.841 RESID 78 (V): CB 31.743 31.743 31.289 0.454 RESID 78 (V): H 7.745 7.745 7.982 -0.237 RESID 79 (A): N 120.460 120.460 121.198 -0.738 RESID 79 (A): HA 4.180 4.180 4.073 0.107 RESID 79 (A): C 176.512 176.512 179.143 -2.631 RESID 79 (A): CA 55.101 55.101 54.927 0.174 RESID 79 (A): CB 18.170 18.170 18.110 0.060 RESID 79 (A): H 7.844 7.844 8.425 -0.581 RESID 80 (A): N 119.351 119.351 120.622 -1.271 RESID 80 (A): HA 2.996 2.996 3.721 -0.725 RESID 80 (A): C 180.805 180.805 179.458 1.347 RESID 80 (A): CA 54.657 54.657 54.897 -0.240 RESID 80 (A): CB 19.358 19.358 18.479 0.879 RESID 80 (A): H 8.178 8.178 8.024 0.154 RESID 81 (L): N 123.041 123.041 119.499 3.542 RESID 81 (L): HA 3.864 3.864 4.013 -0.149 RESID 81 (L): C 179.526 179.526 179.076 0.450 RESID 81 (L): CA 58.885 58.885 57.758 1.127 RESID 81 (L): CB 42.551 42.551 41.604 0.947 RESID 81 (L): H 8.469 8.469 7.250 1.219 RESID 82 (I): N 119.350 119.350 118.697 0.653 RESID 82 (I): HA 3.827 3.827 3.637 0.190 RESID 82 (I): C 179.375 179.375 178.134 1.241 RESID 82 (I): CA 64.579 64.579 65.329 -0.750 RESID 82 (I): CB 38.614 38.614 37.647 0.967 RESID 82 (I): H 7.988 7.988 7.315 0.673 RESID 83 (Q): N 118.033 118.033 118.383 -0.350 RESID 83 (Q): HA 4.193 4.193 3.926 0.267 RESID 83 (Q): C 179.932 179.932 178.628 1.304 RESID 83 (Q): CA 59.163 59.163 58.786 0.377 RESID 83 (Q): CB 28.694 28.694 28.026 0.668 RESID 83 (Q): H 8.665 8.665 8.151 0.514 RESID 84 (T): N 118.583 118.583 115.144 3.439 RESID 84 (T): HA 3.813 3.813 4.054 -0.241 RESID 84 (T): C 175.824 175.824 176.245 -0.421 RESID 84 (T): CA 68.515 68.515 67.595 0.920 RESID 84 (T): CB 67.514 67.514 68.817 -1.303 RESID 84 (T): H 8.355 8.355 8.188 0.167 RESID 85 (E): N 121.547 121.547 120.742 0.805 RESID 85 (E): HA 4.173 4.173 4.147 0.026 RESID 85 (E): C 178.637 178.637 178.582 0.055 RESID 85 (E): CA 60.376 60.376 59.126 1.250 RESID 85 (E): CB 29.212 29.212 28.992 0.220 RESID 85 (E): H 7.846 7.846 7.846 -0.000 RESID 86 (E): N 118.203 118.203 119.427 -1.224 RESID 86 (E): HA 4.104 4.104 4.027 0.077 RESID 86 (E): C 179.080 179.080 178.827 0.253 RESID 86 (E): CA 59.684 59.684 59.050 0.634 RESID 86 (E): CB 29.558 29.558 29.110 0.448 RESID 86 (E): H 8.154 8.154 8.533 -0.379 RESID 87 (A): N 121.242 121.242 121.297 -0.055 RESID 87 (A): HA 4.176 4.176 4.155 0.021 RESID 87 (A): C 181.299 181.299 179.372 1.927 RESID 87 (A): CA 55.216 55.216 54.742 0.474 RESID 87 (A): CB 19.233 19.233 18.663 0.570 RESID 87 (A): H 8.181 8.181 7.468 0.713 RESID 88 (L): N 119.086 119.086 117.854 1.232 RESID 88 (L): HA 3.997 3.997 4.099 -0.102 RESID 88 (L): C 179.526 179.526 178.184 1.342 RESID 88 (L): CA 57.548 57.548 56.024 1.524 RESID 88 (L): CB 41.244 41.244 41.453 -0.209 RESID 88 (L): H 8.379 8.379 7.466 0.913 RESID 89 (N): N 119.429 119.429 118.253 1.176 RESID 89 (N): HA 4.567 4.567 4.415 0.152 RESID 89 (N): C 177.117 177.117 175.828 1.289 RESID 89 (N): CA 56.004 56.004 56.862 -0.858 RESID 89 (N): CB 38.349 38.349 38.599 -0.251 RESID 89 (N): H 8.271 8.271 8.560 -0.289 RESID 90 (R): N 118.735 118.735 116.024 2.711 RESID 90 (R): HA 4.153 4.153 4.374 -0.221 RESID 90 (R): C 177.836 177.836 177.260 0.576 RESID 90 (R): CA 58.574 58.574 56.358 2.216 RESID 90 (R): CB 30.230 30.230 30.702 -0.472 RESID 90 (R): H 8.010 8.010 7.813 0.197 RESID 91 (R): N 118.976 118.976 118.879 0.097 RESID 91 (R): HA 4.209 4.209 4.245 -0.036 RESID 91 (R): C 177.455 177.455 177.854 -0.399 RESID 91 (R): CA 58.026 58.026 58.628 -0.602 RESID 91 (R): CB 30.787 30.787 31.251 -0.464 RESID 91 (R): H 7.833 7.833 7.713 0.120 RESID 92 (Q): N 118.834 118.834 115.282 3.552 RESID 92 (Q): HA 4.257 4.257 4.509 -0.252 RESID 92 (Q): C 177.362 177.362 177.631 -0.269 RESID 92 (Q): CA 57.488 57.488 56.781 0.707 RESID 92 (Q): CB 29.132 29.132 30.658 -1.526 RESID 92 (Q): H 7.988 7.988 8.106 -0.118 RESID 93 (I): N 120.499 120.499 121.758 -1.259 RESID 93 (I): HA 4.016 4.016 3.775 0.241 RESID 93 (I): C 177.002 177.002 176.862 0.140 RESID 93 (I): CA 62.861 62.861 64.868 -2.007 RESID 93 (I): CB 38.568 38.568 37.478 1.090 RESID 93 (I): H 7.976 7.976 7.756 0.220 RESID 94 (N): N 120.172 120.172 119.029 1.143 RESID 94 (N): HA 4.639 4.639 4.294 0.345 RESID 94 (N): C 176.336 176.336 177.694 -1.358 RESID 94 (N): CA 54.317 54.317 57.059 -2.742 RESID 94 (N): CB 38.600 38.600 38.534 0.066 RESID 94 (N): H 8.272 8.272 8.450 -0.178 RESID 95 (Q): N 120.288 120.288 118.827 1.461 RESID 95 (Q): HA 4.180 4.180 4.115 0.065 RESID 95 (Q): C 176.701 176.701 177.923 -1.222 RESID 95 (Q): CA 57.179 57.179 58.621 -1.442 RESID 95 (Q): CB 28.996 28.996 28.668 0.328 RESID 95 (Q): H 8.303 8.303 7.620 0.683 RESID 96 (A): N 123.219 123.219 122.527 0.692 RESID 96 (A): HA 4.261 4.261 4.155 0.106 RESID 96 (A): C 178.429 178.429 179.793 -1.364 RESID 96 (A): CA 53.432 53.432 54.915 -1.483 RESID 96 (A): CB 18.773 18.773 18.520 0.253 RESID 96 (A): H 8.112 8.112 7.657 0.455 RESID 97 (L): N 119.452 119.452 116.322 3.130 RESID 97 (L): HA 4.301 4.301 4.240 0.061 RESID 97 (L): C 177.834 177.834 178.343 -0.509 RESID 97 (L): CA 55.746 55.746 57.370 -1.624 RESID 97 (L): CB 42.290 42.290 41.536 0.754 RESID 97 (L): H 7.932 7.932 8.310 -0.378 RESID 98 (L): N 121.124 121.124 120.346 0.778 RESID 98 (L): HA 4.377 4.377 4.172 0.205 RESID 98 (L): C 177.729 177.729 179.290 -1.561 RESID 98 (L): CA 55.426 55.426 57.054 -1.628 RESID 98 (L): CB 42.406 42.406 41.750 0.656 RESID 98 (L): H 7.947 7.947 7.753 0.194 RESID 99 (S): N 115.913 115.913 114.004 1.909 RESID 99 (S): HA 4.525 4.525 4.285 0.240 RESID 99 (S): C 174.980 174.980 175.003 -0.023 RESID 99 (S): CA 58.478 58.478 60.835 -2.357 RESID 99 (S): CB 63.839 63.839 63.067 0.772 RESID 99 (S): H 8.238 8.238 8.246 -0.008 RESID 100 (T): N 114.610 114.610 109.010 5.600 RESID 100 (T): HA 4.361 4.361 4.446 -0.085 RESID 100 (T): C 175.368 175.368 174.579 0.789 RESID 100 (T): CA 62.195 62.195 61.819 0.376 RESID 100 (T): CB 69.794 69.794 69.188 0.606 RESID 100 (T): H 8.140 8.140 7.384 0.756 RESID 101 (G): N 110.650 110.650 111.008 -0.358 RESID 101 (G): C 173.935 173.935 173.509 0.426 RESID 101 (G): CA 45.493 45.493 45.634 -0.141 RESID 101 (G): H 8.353 8.353 7.663 0.690 RESID 102 (D): N 120.512 120.512 121.009 -0.497 RESID 102 (D): HA 4.603 4.603 4.554 0.049 RESID 102 (D): C 176.419 176.419 176.930 -0.511 RESID 102 (D): CA 54.291 54.291 55.113 -0.822 RESID 102 (D): CB 41.277 41.277 42.115 -0.838 RESID 102 (D): H 8.204 8.204 8.047 0.157 RESID 103 (L): N 122.331 122.331 120.297 2.034 RESID 103 (L): HA 4.258 4.258 4.403 -0.145 RESID 103 (L): C 177.394 177.394 175.683 1.711 RESID 103 (L): CA 55.528 55.528 55.640 -0.112 RESID 103 (L): CB 42.228 42.228 42.364 -0.136 RESID 103 (L): H 8.170 8.170 8.230 -0.060 RESID 104 (A): N 123.139 123.139 120.935 2.204 RESID 104 (A): HA 4.200 4.200 4.539 -0.339 RESID 104 (A): C 177.730 177.730 176.648 1.082 RESID 104 (A): CA 52.774 52.774 52.142 0.632 RESID 104 (A): CB 19.005 19.005 18.566 0.439 RESID 104 (A): H 8.150 8.150 8.290 -0.140 RESID 105 (H): N 117.105 117.105 117.824 -0.719 RESID 105 (H): HA 4.641 4.641 4.512 0.129 RESID 105 (H): C 174.414 174.414 174.506 -0.092 RESID 105 (H): CA 55.520 55.520 57.397 -1.877 RESID 105 (H): CB 29.278 29.278 30.956 -1.678 RESID 105 (H): H 8.239 8.239 7.985 0.254 RESID 106 (D): N 121.315 121.315 118.026 3.289 RESID 106 (D): HA 4.603 4.603 4.571 0.032 RESID 106 (D): C 176.370 176.370 175.962 0.408 RESID 106 (D): CA 54.319 54.319 53.494 0.825 RESID 106 (D): CB 41.414 41.414 41.157 0.257 RESID 106 (D): H 8.298 8.298 8.320 -0.022 RESID 107 (E): N 121.228 121.228 119.146 2.082 RESID 107 (E): HA 4.108 4.108 3.872 0.236 RESID 107 (E): C 176.248 176.248 175.775 0.473 RESID 107 (E): CA 57.192 57.192 57.696 -0.504 RESID 107 (E): CB 30.095 30.095 29.025 1.070 RESID 107 (E): H 8.536 8.536 8.345 0.191 N HA C CA CB H RESID 3 (E): -0.521 -0.356 1.063 0.852 -1.404 0.181 RESID 4 (V): -0.054 -0.157 0.066 0.264 -0.958 0.032 RESID 5 (E): 0.552 0.036 -0.092 -0.202 2.324 -0.281 RESID 6 (V): 2.444 0.484 ----- -4.838 1.914 0.274 RESID 7 (P): ----- -0.166 0.980 1.013 -0.450 ----- RESID 8 (G): 2.539 ----- 0.697 0.500 ----- 0.117 RESID 9 (L): 0.431 -0.293 1.115 1.196 0.828 -0.352 RESID 10 (L): 0.101 0.747 0.297 -1.891 1.778 0.597 RESID 11 (T): 5.013 -0.137 -1.032 2.653 -2.102 1.179 RESID 12 (D): 1.684 0.413 0.228 0.346 1.054 0.496 RESID 13 (H): 5.052 0.873 1.556 -2.370 1.204 0.976 RESID 14 (T): 2.822 -0.057 0.504 2.619 -0.715 0.951 RESID 15 (V): -5.249 0.207 0.286 0.602 3.300 0.833 RESID 16 (S): 7.609 -0.722 -0.984 0.944 1.917 1.605 RESID 17 (S): -5.748 -0.215 0.975 1.438 -0.458 0.054 RESID 18 (I): 4.779 -0.366 0.049 1.937 -0.716 0.288 RESID 19 (G): 3.330 ----- 0.355 -0.434 ----- -0.271 RESID 20 (H): -0.140 0.149 1.966 0.225 -2.635 0.381 RESID 21 (D): 1.497 0.052 1.087 0.342 -0.465 0.854 RESID 22 (F): 1.349 -0.049 -1.052 0.806 -0.121 -0.210 RESID 23 (Y): -0.373 -0.246 0.196 -0.071 -0.242 1.022 RESID 24 (R): 2.120 -0.170 -1.606 0.074 0.136 0.820 RESID 25 (A): -1.951 -0.002 0.423 -0.023 0.795 -0.343 RESID 26 (F): -0.998 -0.341 0.278 0.120 0.682 0.222 RESID 27 (S): -1.313 -0.404 0.377 0.610 0.104 0.396 RESID 28 (D): -2.493 -0.081 -0.008 0.249 0.313 -0.036 RESID 29 (K): 0.011 0.029 -0.458 -0.112 2.543 -0.599 RESID 30 (W): -0.934 0.102 0.025 -0.683 0.128 0.011 RESID 31 (E): 2.721 0.080 0.023 -0.165 0.208 -0.047 RESID 32 (S): -3.287 -0.453 0.127 -0.055 -1.326 -0.684 RESID 33 (D): 2.467 0.008 -0.375 -0.414 -0.913 -0.207 RESID 34 (Y): 4.061 -0.034 1.221 1.127 0.222 0.934 RESID 35 (T): 4.467 0.167 0.563 -1.745 0.645 -0.372 RESID 36 (G): 0.340 ----- -2.772 -0.557 ----- -0.871 RESID 37 (N): -1.513 0.259 1.716 0.571 3.258 -0.161 RESID 38 (L): 8.248 -0.653 0.392 2.162 -0.447 0.692 RESID 39 (T): 5.044 -0.130 -0.480 1.424 -1.792 -0.047 RESID 40 (I): 1.657 0.147 -0.617 0.821 -2.759 0.624 RESID 41 (N): 0.672 -0.778 -0.557 0.491 -0.296 0.376 RESID 42 (E): -1.273 0.068 -1.404 -0.564 2.231 -0.472 RESID 43 (R): 5.504 0.263 ----- 0.462 0.559 0.319 RESID 44 (P): ----- 0.095 -0.043 0.548 0.386 ----- RESID 45 (S): -5.443 0.102 -0.495 -0.850 0.881 -0.325 RESID 46 (A): 0.652 0.187 -0.342 -0.334 -0.318 0.184 RESID 47 (R): 0.811 0.247 -0.810 -1.800 1.006 0.376 RESID 48 (A): 3.313 -0.246 0.851 1.028 -2.049 -0.212 RESID 49 (G): -0.927 ----- 0.760 -1.540 ----- -0.482 RESID 50 (S): -1.877 -0.353 -1.140 0.936 0.534 -0.552 RESID 51 (W): -1.503 0.607 0.269 -0.433 -0.023 0.016 RESID 52 (I): 2.019 0.252 0.625 -1.813 0.092 -0.123 RESID 53 (T): -7.383 0.304 0.534 -2.497 0.924 -0.772 RESID 54 (I): -4.750 0.098 2.059 2.243 -2.225 0.012 RESID 55 (T): -4.796 0.334 0.406 -1.057 0.774 0.343 RESID 56 (V): -5.922 -0.310 -0.305 -0.642 1.827 -0.381 RESID 57 (N): -1.387 -0.070 -0.555 -0.882 -0.344 -0.189 RESID 58 (Q): 0.566 -0.300 0.449 1.341 -2.472 0.326 RESID 59 (D): -0.364 -0.180 0.813 0.408 -2.663 0.108 RESID 60 (V): 1.077 -0.267 1.216 0.837 -1.001 0.026 RESID 61 (I): -0.458 -0.047 -0.034 -0.582 -1.216 0.913 RESID 62 (F): -0.917 -0.214 -0.849 0.945 0.095 -0.044 RESID 63 (Q): 2.805 0.297 -0.708 -0.118 -0.098 -0.296 RESID 64 (T): 1.043 -0.085 -2.144 -0.479 -2.723 -0.140 RESID 65 (F): 2.206 -0.097 -0.462 0.023 0.671 -0.211 RESID 66 (L): 2.165 -0.076 -0.624 ----- -0.938 -0.139 RESID 67 (F): 3.957 -0.811 ----- ----- -1.609 -0.496 RESID 68 (P): ----- -0.058 -0.989 -2.393 -0.104 ----- RESID 69 (L): 1.366 -0.108 ----- -0.259 -1.629 0.008 RESID 70 (K): 6.125 ----- ----- -0.114 -3.313 0.271 RESID 71 (R): 4.859 ----- 2.894 0.802 ----- -0.579 RESID 72 (D): -0.869 0.207 -0.316 -0.331 -0.424 -0.219 RESID 73 (F): 0.979 0.026 -0.093 0.895 0.994 -0.153 RESID 74 (E): 0.070 -0.047 0.592 0.934 -0.726 0.021 RESID 75 (K): -1.601 -0.012 -0.025 -0.137 0.112 0.338 RESID 76 (T): 1.025 0.024 -0.915 0.084 -0.167 -0.320 RESID 77 (V): 1.291 -0.149 -0.441 0.564 0.324 -0.137 RESID 78 (V): -0.918 0.050 0.297 0.841 0.454 -0.237 RESID 79 (A): -0.738 0.107 -2.631 0.174 0.060 -0.581 RESID 80 (A): -1.271 -0.725 1.347 -0.240 0.879 0.154 RESID 81 (L): 3.542 -0.149 0.450 1.127 0.947 1.219 RESID 82 (I): 0.653 0.190 1.241 -0.750 0.967 0.673 RESID 83 (Q): -0.350 0.267 1.304 0.377 0.668 0.514 RESID 84 (T): 3.439 -0.241 -0.421 0.920 -1.303 0.167 RESID 85 (E): 0.805 0.026 0.055 1.250 0.220 -0.000 RESID 86 (E): -1.224 0.077 0.253 0.634 0.448 -0.379 RESID 87 (A): -0.055 0.021 1.927 0.474 0.570 0.713 RESID 88 (L): 1.232 -0.102 1.342 1.524 -0.209 0.913 RESID 89 (N): 1.176 0.152 1.289 -0.858 -0.251 -0.289 RESID 90 (R): 2.711 -0.221 0.576 2.216 -0.472 0.197 RESID 91 (R): 0.097 -0.036 -0.399 -0.602 -0.464 0.120 RESID 92 (Q): 3.552 -0.252 -0.269 0.707 -1.526 -0.118 RESID 93 (I): -1.259 0.241 0.140 -2.007 1.090 0.220 RESID 94 (N): 1.143 0.345 -1.358 -2.742 0.066 -0.178 RESID 95 (Q): 1.461 0.065 -1.222 -1.442 0.328 0.683 RESID 96 (A): 0.692 0.106 -1.364 -1.483 0.253 0.455 RESID 97 (L): 3.130 0.061 -0.509 -1.624 0.754 -0.378 RESID 98 (L): 0.778 0.205 -1.561 -1.628 0.656 0.194 RESID 99 (S): 1.909 0.240 -0.023 -2.357 0.772 -0.008 RESID 100 (T): 5.600 -0.085 0.789 0.376 0.606 0.756 RESID 101 (G): -0.358 ----- 0.426 -0.141 ----- 0.690 RESID 102 (D): -0.497 0.049 -0.511 -0.822 -0.838 0.157 RESID 103 (L): 2.034 -0.145 1.711 -0.112 -0.136 -0.060 RESID 104 (A): 2.204 -0.339 1.082 0.632 0.439 -0.140 RESID 105 (H): -0.719 0.129 -0.092 -1.877 -1.678 0.254 RESID 106 (D): 3.289 0.032 0.408 0.825 0.257 -0.022 RESID 107 (E): 2.082 0.236 0.473 -0.504 1.070 0.191 DATA CS_STAT_INFO N RMS: 2.903 ppm Count: 103 Average Difference: -0.793 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 109 Average Difference: 0.022 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 101 Average Difference: -0.107 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 104 Average Difference: 0.017 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 100 Average Difference: 0.035 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 103 Average Difference: -0.121 +/- 0.478 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 117.990 1.423 RESID 2 (V): HA 4.132 4.132 5.028 -0.896 RESID 2 (V): C 175.957 175.957 175.313 0.644 RESID 2 (V): CA 62.517 62.517 61.588 0.929 RESID 2 (V): CB 32.676 32.676 34.159 -1.483 RESID 2 (V): H 8.453 8.453 8.987 -0.534 RESID 3 (E): N 125.255 125.255 122.319 2.936 RESID 3 (E): HA 4.348 4.348 4.807 -0.459 RESID 3 (E): C 176.154 176.154 174.746 1.408 RESID 3 (E): CA 56.469 56.469 55.398 1.071 RESID 3 (E): CB 30.382 30.382 32.603 -2.221 RESID 3 (E): H 8.587 8.587 8.760 -0.173 RESID 4 (V): N 121.132 121.132 124.056 -2.924 RESID 4 (V): HA 4.121 4.121 4.197 -0.076 RESID 4 (V): C 175.762 175.762 174.535 1.227 RESID 4 (V): CA 62.028 62.028 62.381 -0.353 RESID 4 (V): CB 33.056 33.056 32.035 1.021 RESID 4 (V): H 8.172 8.172 8.387 -0.215 RESID 5 (E): N 125.223 125.223 115.707 9.516 RESID 5 (E): HA 4.324 4.324 3.946 0.378 RESID 5 (E): C 176.006 176.006 175.702 0.304 RESID 5 (E): CA 56.389 56.389 56.806 -0.417 RESID 5 (E): CB 30.419 30.419 28.234 2.185 RESID 5 (E): H 8.472 8.472 8.181 0.291 RESID 6 (V): N 123.435 123.435 117.822 5.613 RESID 6 (V): HA 4.436 4.436 3.970 0.466 RESID 6 (V): CA 59.746 59.746 64.244 -4.498 RESID 6 (V): CB 32.738 32.738 30.899 1.839 RESID 6 (V): H 8.288 8.288 8.021 0.267 RESID 7 (P): HA 4.436 4.436 4.585 -0.148 RESID 7 (P): C 177.461 177.461 176.535 0.926 RESID 7 (P): CA 63.345 63.345 62.372 0.973 RESID 7 (P): CB 32.304 32.304 32.797 -0.493 RESID 8 (G): N 108.925 108.925 106.337 2.588 RESID 8 (G): C 173.995 173.995 173.274 0.721 RESID 8 (G): CA 45.426 45.426 44.916 0.510 RESID 8 (G): H 8.334 8.334 8.202 0.132 RESID 9 (L): N 121.559 121.559 120.955 0.604 RESID 9 (L): HA 4.459 4.459 4.749 -0.290 RESID 9 (L): C 176.870 176.870 175.760 1.110 RESID 9 (L): CA 55.621 55.621 54.397 1.224 RESID 9 (L): CB 43.048 43.048 42.253 0.795 RESID 9 (L): H 8.150 8.150 8.465 -0.315 RESID 10 (L): N 122.690 122.690 122.524 0.166 RESID 10 (L): HA 5.161 5.161 4.401 0.760 RESID 10 (L): C 177.427 177.427 177.126 0.301 RESID 10 (L): CA 53.862 53.862 55.770 -1.908 RESID 10 (L): CB 43.648 43.648 41.864 1.784 RESID 10 (L): H 8.348 8.348 7.740 0.608 RESID 11 (T): N 124.118 124.118 119.026 5.092 RESID 11 (T): HA 4.295 4.295 4.422 -0.127 RESID 11 (T): C 172.853 172.853 173.883 -1.030 RESID 11 (T): CA 63.577 63.577 60.917 2.660 RESID 11 (T): CB 69.325 69.325 71.434 -2.109 RESID 11 (T): H 9.186 9.186 8.015 1.171 RESID 12 (D): N 127.226 127.226 125.380 1.846 RESID 12 (D): HA 4.297 4.297 3.782 0.515 RESID 12 (D): C 176.060 176.060 175.783 0.277 RESID 12 (D): CA 53.779 53.779 53.558 0.221 RESID 12 (D): CB 39.044 39.044 37.981 1.062 RESID 12 (D): H 8.880 8.880 8.395 0.485 RESID 13 (H): N 127.146 127.146 121.990 5.156 RESID 13 (H): HA 5.308 5.308 4.496 0.812 RESID 13 (H): C 175.365 175.365 173.853 1.512 RESID 13 (H): CA 53.158 53.158 55.474 -2.316 RESID 13 (H): CB 28.954 28.954 27.789 1.165 RESID 13 (H): H 8.867 8.867 7.906 0.961 RESID 14 (T): N 112.885 112.885 110.086 2.799 RESID 14 (T): HA 4.522 4.522 4.656 -0.134 RESID 14 (T): C 174.626 174.626 174.333 0.293 RESID 14 (T): CA 63.245 63.245 60.670 2.575 RESID 14 (T): CB 70.178 70.178 70.951 -0.773 RESID 14 (T): H 8.583 8.583 7.730 0.853 RESID 15 (V): N 113.207 113.207 120.049 -6.842 RESID 15 (V): HA 4.645 4.645 4.578 0.067 RESID 15 (V): C 175.216 175.216 174.466 0.750 RESID 15 (V): CA 62.263 62.263 61.315 0.948 RESID 15 (V): CB 35.380 35.380 32.825 2.555 RESID 15 (V): H 9.104 9.104 8.385 0.719 RESID 16 (S): N 122.970 122.970 115.042 7.928 RESID 16 (S): HA 4.196 4.196 4.698 -0.502 RESID 16 (S): C 174.515 174.515 175.761 -1.246 RESID 16 (S): CA 57.126 57.126 55.795 1.331 RESID 16 (S): CB 67.073 67.073 65.332 1.741 RESID 16 (S): H 9.340 9.340 7.681 1.659 RESID 17 (S): N 116.643 116.643 121.958 -5.315 RESID 17 (S): HA 4.157 4.157 4.313 -0.156 RESID 17 (S): C 176.576 176.576 175.578 0.998 RESID 17 (S): CA 62.451 62.451 61.303 1.148 RESID 17 (S): CB 62.539 62.539 63.117 -0.578 RESID 17 (S): H 8.926 8.926 8.913 0.013 RESID 18 (I): N 120.198 120.198 114.154 6.044 RESID 18 (I): HA 4.071 4.071 4.432 -0.361 RESID 18 (I): C 177.925 177.925 177.603 0.322 RESID 18 (I): CA 64.381 64.381 62.329 2.052 RESID 18 (I): CB 37.580 37.580 38.464 -0.884 RESID 18 (I): H 7.848 7.848 7.578 0.270 RESID 19 (G): N 111.905 111.905 108.849 3.056 RESID 19 (G): C 176.153 176.153 176.201 -0.048 RESID 19 (G): CA 46.840 46.840 47.277 -0.437 RESID 19 (G): H 7.921 7.921 8.168 -0.247 RESID 20 (H): N 120.808 120.808 121.523 -0.715 RESID 20 (H): HA 4.762 4.762 4.550 0.212 RESID 20 (H): C 178.606 178.606 177.284 1.322 RESID 20 (H): CA 57.858 57.858 59.565 -1.707 RESID 20 (H): CB 27.715 27.715 30.263 -2.548 RESID 20 (H): H 8.842 8.842 8.622 0.220 RESID 21 (D): N 121.572 121.572 120.176 1.396 RESID 21 (D): HA 4.534 4.534 4.504 0.030 RESID 21 (D): C 179.630 179.630 178.373 1.257 RESID 21 (D): CA 57.505 57.505 57.937 -0.432 RESID 21 (D): CB 39.765 39.765 40.805 -1.040 RESID 21 (D): H 8.592 8.592 7.744 0.848 RESID 22 (F): N 123.889 123.889 122.644 1.245 RESID 22 (F): HA 4.095 4.095 4.106 -0.011 RESID 22 (F): C 175.647 175.647 176.670 -1.023 RESID 22 (F): CA 62.928 62.928 62.201 0.727 RESID 22 (F): CB 39.147 39.147 39.414 -0.267 RESID 22 (F): H 8.790 8.790 8.856 -0.066 RESID 23 (Y): N 119.855 119.855 119.957 -0.102 RESID 23 (Y): HA 3.781 3.781 3.968 -0.187 RESID 23 (Y): C 177.585 177.585 177.328 0.257 RESID 23 (Y): CA 62.973 62.973 62.967 0.007 RESID 23 (Y): CB 38.379 38.379 38.493 -0.114 RESID 23 (Y): H 9.008 9.008 7.973 1.035 RESID 24 (R): N 120.673 120.673 118.396 2.277 RESID 24 (R): HA 3.718 3.718 3.844 -0.126 RESID 24 (R): C 177.149 177.149 178.693 -1.544 RESID 24 (R): CA 59.360 59.360 59.169 0.191 RESID 24 (R): CB 30.434 30.434 30.276 0.158 RESID 24 (R): H 8.576 8.576 7.640 0.936 RESID 25 (A): N 120.718 120.718 122.775 -2.057 RESID 25 (A): HA 4.111 4.111 4.098 0.013 RESID 25 (A): C 179.502 179.502 179.083 0.419 RESID 25 (A): CA 54.810 54.810 54.852 -0.042 RESID 25 (A): CB 19.390 19.390 18.555 0.835 RESID 25 (A): H 8.080 8.080 8.442 -0.362 RESID 26 (F): N 118.193 118.193 119.138 -0.945 RESID 26 (F): HA 3.498 3.498 3.836 -0.338 RESID 26 (F): C 177.120 177.120 176.837 0.283 RESID 26 (F): CA 61.297 61.297 61.140 0.157 RESID 26 (F): CB 39.907 39.907 39.226 0.681 RESID 26 (F): H 8.467 8.467 8.194 0.273 RESID 27 (S): N 112.572 112.572 113.853 -1.281 RESID 27 (S): HA 3.845 3.845 4.245 -0.400 RESID 27 (S): C 176.828 176.828 176.452 0.376 RESID 27 (S): CA 61.656 61.656 61.022 0.634 RESID 27 (S): CB 62.952 62.952 62.847 0.105 RESID 27 (S): H 8.477 8.477 8.057 0.420 RESID 28 (D): N 119.022 119.022 121.548 -2.526 RESID 28 (D): HA 4.424 4.424 4.494 -0.070 RESID 28 (D): C 177.325 177.325 177.349 -0.024 RESID 28 (D): CA 56.657 56.657 56.398 0.259 RESID 28 (D): CB 41.274 41.274 40.937 0.337 RESID 28 (D): H 8.019 8.019 8.111 -0.092 RESID 29 (K): N 115.330 115.330 115.638 -0.308 RESID 29 (K): HA 4.359 4.359 4.375 -0.016 RESID 29 (K): C 175.910 175.910 176.341 -0.431 RESID 29 (K): CA 55.164 55.164 55.303 -0.139 RESID 29 (K): CB 35.310 35.310 32.672 2.638 RESID 29 (K): H 6.910 6.910 7.535 -0.625 RESID 30 (W): N 122.847 122.847 123.602 -0.755 RESID 30 (W): HA 4.177 4.177 4.101 0.076 RESID 30 (W): C 175.188 175.188 175.083 0.105 RESID 30 (W): CA 58.041 58.041 58.801 -0.760 RESID 30 (W): CB 29.920 29.920 29.609 0.311 RESID 30 (W): H 7.638 7.638 7.573 0.065 RESID 31 (E): N 128.182 128.182 125.649 2.533 RESID 31 (E): HA 4.159 4.159 3.981 0.178 RESID 31 (E): C 173.960 173.960 173.439 0.521 RESID 31 (E): CA 55.114 55.114 55.551 -0.437 RESID 31 (E): CB 31.083 31.083 31.287 -0.204 RESID 31 (E): H 7.426 7.426 7.277 0.149 RESID 32 (S): N 115.672 115.672 117.076 -1.404 RESID 32 (S): HA 4.100 4.100 4.639 -0.539 RESID 32 (S): C 173.864 173.864 173.483 0.381 RESID 32 (S): CA 57.344 57.344 57.644 -0.300 RESID 32 (S): CB 64.220 64.220 65.244 -1.024 RESID 32 (S): H 7.276 7.276 7.987 -0.711 RESID 33 (D): N 123.759 123.759 121.424 2.335 RESID 33 (D): HA 4.623 4.623 4.615 0.008 RESID 33 (D): C 176.175 176.175 176.545 -0.370 RESID 33 (D): CA 54.129 54.129 54.749 -0.620 RESID 33 (D): CB 40.610 40.610 41.172 -0.562 RESID 33 (D): H 8.429 8.429 8.689 -0.260 RESID 34 (Y): N 122.283 122.283 119.064 3.219 RESID 34 (Y): HA 4.574 4.574 4.590 -0.016 RESID 34 (Y): C 177.025 177.025 176.368 0.657 RESID 34 (Y): CA 58.817 58.817 57.118 1.699 RESID 34 (Y): CB 39.134 39.134 38.921 0.213 RESID 34 (Y): H 8.649 8.649 7.704 0.945 RESID 35 (T): N 116.852 116.852 112.882 3.970 RESID 35 (T): HA 4.311 4.311 4.089 0.222 RESID 35 (T): C 174.704 174.704 174.594 0.110 RESID 35 (T): CA 61.364 61.364 62.913 -1.549 RESID 35 (T): CB 69.454 69.454 68.962 0.492 RESID 35 (T): H 8.067 8.067 8.439 -0.372 RESID 36 (G): N 107.698 107.698 107.363 0.335 RESID 36 (G): C 171.455 171.455 174.260 -2.805 RESID 36 (G): CA 44.518 44.518 45.093 -0.575 RESID 36 (G): H 5.732 5.732 6.586 -0.854 RESID 37 (N): N 117.424 117.424 118.959 -1.535 RESID 37 (N): HA 4.985 4.985 4.715 0.270 RESID 37 (N): C 175.393 175.393 173.689 1.704 RESID 37 (N): CA 53.833 53.833 53.315 0.518 RESID 37 (N): CB 40.513 40.513 37.208 3.305 RESID 37 (N): H 8.346 8.346 8.545 -0.199 RESID 38 (L): N 126.809 126.809 118.415 8.394 RESID 38 (L): HA 4.998 4.998 5.640 -0.642 RESID 38 (L): C 175.770 175.770 175.357 0.413 RESID 38 (L): CA 55.014 55.014 52.847 2.167 RESID 38 (L): CB 45.066 45.066 45.572 -0.506 RESID 38 (L): H 8.469 8.469 7.808 0.661 RESID 39 (T): N 119.369 119.369 114.169 5.200 RESID 39 (T): HA 4.799 4.799 4.914 -0.115 RESID 39 (T): C 172.224 172.224 172.690 -0.466 RESID 39 (T): CA 61.958 61.958 60.562 1.396 RESID 39 (T): CB 70.327 70.327 72.119 -1.792 RESID 39 (T): H 8.849 8.849 8.906 -0.057 RESID 40 (I): N 125.490 125.490 123.842 1.648 RESID 40 (I): HA 4.520 4.520 4.376 0.144 RESID 40 (I): C 173.125 173.125 173.746 -0.621 RESID 40 (I): CA 61.181 61.181 60.356 0.825 RESID 40 (I): CB 37.450 37.450 40.190 -2.740 RESID 40 (I): H 8.562 8.562 7.940 0.622 RESID 41 (N): N 124.656 124.656 124.020 0.636 RESID 41 (N): HA 4.900 4.900 5.699 -0.799 RESID 41 (N): C 173.445 173.445 174.010 -0.565 RESID 41 (N): CA 52.079 52.079 51.598 0.481 RESID 41 (N): CB 42.116 42.116 42.427 -0.311 RESID 41 (N): H 9.173 9.173 8.795 0.378 RESID 42 (E): N 120.095 120.095 121.286 -1.191 RESID 42 (E): HA 5.385 5.385 5.327 0.058 RESID 42 (E): C 173.971 173.971 175.342 -1.371 RESID 42 (E): CA 54.130 54.130 54.723 -0.593 RESID 42 (E): CB 35.457 35.457 33.300 2.156 RESID 42 (E): H 7.741 7.741 8.238 -0.497 RESID 43 (R): N 127.178 127.178 121.479 5.699 RESID 43 (R): HA 5.033 5.033 4.782 0.251 RESID 43 (R): CA 52.695 52.695 52.269 0.426 RESID 43 (R): CB 32.488 32.488 32.030 0.458 RESID 43 (R): H 9.039 9.039 8.703 0.336 RESID 44 (P): HA 4.727 4.727 4.809 -0.082 RESID 44 (P): C 176.335 176.335 176.301 0.034 RESID 44 (P): CA 63.342 63.342 62.520 0.822 RESID 44 (P): CB 32.674 32.674 32.250 0.424 RESID 45 (S): N 117.089 117.089 122.489 -5.400 RESID 45 (S): HA 4.837 4.837 4.718 0.119 RESID 45 (S): C 174.334 174.334 174.512 -0.178 RESID 45 (S): CA 56.688 56.688 57.527 -0.839 RESID 45 (S): CB 64.628 64.628 64.891 -0.263 RESID 45 (S): H 8.497 8.497 8.930 -0.433 RESID 46 (A): N 126.901 126.901 128.188 -1.287 RESID 46 (A): HA 4.222 4.222 4.054 0.168 RESID 46 (A): C 178.171 178.171 178.491 -0.320 RESID 46 (A): CA 54.088 54.088 54.198 -0.110 RESID 46 (A): CB 18.592 18.592 18.950 -0.358 RESID 46 (A): H 8.780 8.780 8.723 0.057 RESID 47 (R): N 117.860 117.860 117.155 0.705 RESID 47 (R): HA 4.410 4.410 4.146 0.264 RESID 47 (R): C 175.674 175.674 176.496 -0.822 RESID 47 (R): CA 56.252 56.252 58.055 -1.803 RESID 47 (R): CB 30.586 30.586 29.609 0.977 RESID 47 (R): H 8.381 8.381 8.021 0.360 RESID 48 (A): N 121.099 121.099 117.436 3.663 RESID 48 (A): HA 4.419 4.419 4.597 -0.178 RESID 48 (A): C 176.874 176.874 175.893 0.981 RESID 48 (A): CA 53.268 53.268 52.200 1.068 RESID 48 (A): CB 19.781 19.781 21.448 -1.667 RESID 48 (A): H 8.012 8.012 8.094 -0.082 RESID 49 (G): N 106.126 106.126 107.307 -1.181 RESID 49 (G): C 172.803 172.803 172.091 0.712 RESID 49 (G): CA 44.490 44.490 46.029 -1.539 RESID 49 (G): H 7.946 7.946 8.525 -0.579 RESID 50 (S): N 113.972 113.972 116.257 -2.285 RESID 50 (S): HA 4.736 4.736 5.151 -0.415 RESID 50 (S): C 171.367 171.367 172.640 -1.273 RESID 50 (S): CA 57.165 57.165 56.182 0.983 RESID 50 (S): CB 66.797 66.797 66.261 0.536 RESID 50 (S): H 7.631 7.631 8.176 -0.545 RESID 51 (W): N 121.787 121.787 123.620 -1.833 RESID 51 (W): HA 4.856 4.856 4.149 0.707 RESID 51 (W): C 176.055 176.055 175.783 0.272 RESID 51 (W): CA 56.793 56.793 57.245 -0.452 RESID 51 (W): CB 30.534 30.534 30.454 0.080 RESID 51 (W): H 8.588 8.588 8.587 0.001 RESID 52 (I): N 126.898 126.898 124.980 1.918 RESID 52 (I): HA 5.071 5.071 4.809 0.262 RESID 52 (I): C 175.754 175.754 175.130 0.624 RESID 52 (I): CA 56.733 56.733 58.531 -1.798 RESID 52 (I): CB 38.355 38.355 38.220 0.135 RESID 52 (I): H 8.963 8.963 9.079 -0.116 RESID 53 (T): N 116.271 116.271 123.706 -7.435 RESID 53 (T): HA 5.095 5.095 4.780 0.315 RESID 53 (T): C 173.382 173.382 172.842 0.540 RESID 53 (T): CA 59.290 59.290 61.763 -2.473 RESID 53 (T): CB 71.819 71.819 70.883 0.936 RESID 53 (T): H 8.371 8.371 9.147 -0.776 RESID 54 (I): N 124.947 124.947 129.712 -4.765 RESID 54 (I): HA 5.183 5.183 5.084 0.099 RESID 54 (I): C 175.952 175.952 173.906 2.046 RESID 54 (I): CA 60.594 60.594 58.347 2.247 RESID 54 (I): CB 38.617 38.617 40.789 -2.172 RESID 54 (I): H 9.056 9.056 9.028 0.028 RESID 55 (T): N 118.298 118.298 123.133 -4.835 RESID 55 (T): HA 5.458 5.458 5.121 0.337 RESID 55 (T): C 173.980 173.980 173.556 0.424 RESID 55 (T): CA 58.717 58.717 59.775 -1.058 RESID 55 (T): CB 71.839 71.839 71.041 0.798 RESID 55 (T): H 9.250 9.250 8.893 0.357 RESID 56 (V): N 120.047 120.047 125.937 -5.890 RESID 56 (V): HA 4.420 4.420 4.703 -0.283 RESID 56 (V): C 176.226 176.226 176.492 -0.266 RESID 56 (V): CA 61.041 61.041 61.663 -0.622 RESID 56 (V): CB 33.761 33.761 32.073 1.688 RESID 56 (V): H 8.435 8.435 8.808 -0.373 RESID 57 (N): N 125.479 125.479 126.867 -1.388 RESID 57 (N): HA 4.195 4.195 4.265 -0.070 RESID 57 (N): C 175.026 175.026 175.559 -0.533 RESID 57 (N): CA 55.696 55.696 56.575 -0.879 RESID 57 (N): CB 36.999 36.999 37.355 -0.356 RESID 57 (N): H 9.199 9.199 9.391 -0.192 RESID 58 (Q): N 116.897 116.897 116.334 0.563 RESID 58 (Q): HA 4.186 4.186 4.485 -0.299 RESID 58 (Q): C 175.237 175.237 174.790 0.447 RESID 58 (Q): CA 56.839 56.839 55.498 1.341 RESID 58 (Q): CB 28.583 28.583 31.057 -2.474 RESID 58 (Q): H 8.576 8.576 8.249 0.327 RESID 59 (D): N 122.465 122.465 122.823 -0.358 RESID 59 (D): HA 4.716 4.716 4.896 -0.180 RESID 59 (D): C 175.302 175.302 174.481 0.821 RESID 59 (D): CA 54.133 54.133 53.727 0.406 RESID 59 (D): CB 41.453 41.453 44.138 -2.684 RESID 59 (D): H 8.343 8.343 8.248 0.095 RESID 60 (V): N 124.577 124.577 123.511 1.066 RESID 60 (V): HA 3.877 3.877 4.141 -0.264 RESID 60 (V): C 176.802 176.802 175.603 1.199 RESID 60 (V): CA 63.781 63.781 62.933 0.848 RESID 60 (V): CB 31.734 31.734 32.727 -0.993 RESID 60 (V): H 8.754 8.754 8.729 0.025 RESID 61 (I): N 123.852 123.852 124.509 -0.657 RESID 61 (I): HA 4.519 4.519 4.578 -0.059 RESID 61 (I): C 175.073 175.073 175.173 -0.100 RESID 61 (I): CA 60.599 60.599 61.223 -0.624 RESID 61 (I): CB 38.970 38.970 40.182 -1.212 RESID 61 (I): H 8.984 8.984 8.076 0.908 RESID 62 (F): N 119.927 119.927 121.060 -1.133 RESID 62 (F): HA 4.646 4.646 4.876 -0.230 RESID 62 (F): C 171.958 171.958 172.764 -0.806 RESID 62 (F): CA 58.371 58.371 57.122 1.249 RESID 62 (F): CB 42.810 42.810 42.784 0.026 RESID 62 (F): H 7.557 7.557 7.611 -0.054 RESID 63 (Q): N 125.524 125.524 122.728 2.796 RESID 63 (Q): HA 5.109 5.109 4.800 0.309 RESID 63 (Q): C 172.837 172.837 173.558 -0.721 RESID 63 (Q): CA 53.762 53.762 53.900 -0.138 RESID 63 (Q): CB 32.680 32.680 32.781 -0.101 RESID 63 (Q): H 7.389 7.389 7.719 -0.330 RESID 64 (T): N 115.981 115.981 114.923 1.058 RESID 64 (T): HA 4.428 4.428 4.542 -0.114 RESID 64 (T): C 169.980 169.980 172.155 -2.175 RESID 64 (T): CA 60.555 60.555 61.056 -0.501 RESID 64 (T): CB 69.083 69.083 71.824 -2.741 RESID 64 (T): H 8.588 8.588 8.736 -0.148 RESID 65 (F): N 125.997 125.997 123.792 2.205 RESID 65 (F): HA 4.414 4.414 4.562 -0.148 RESID 65 (F): C 173.940 173.940 174.492 -0.552 RESID 65 (F): CA 57.250 57.250 57.239 0.011 RESID 65 (F): CB 40.713 40.713 40.088 0.625 RESID 65 (F): H 8.054 8.054 8.303 -0.249 RESID 66 (L): N 127.935 127.935 125.763 2.172 RESID 66 (L): HA 4.452 4.452 4.588 -0.136 RESID 66 (L): C 174.502 174.502 175.244 -0.742 RESID 66 (L): CB 43.609 43.609 44.536 -0.927 RESID 66 (L): H 8.383 8.383 8.594 -0.211 RESID 67 (F): N 123.162 123.162 119.387 3.775 RESID 67 (F): HA 4.624 4.624 5.449 -0.825 RESID 67 (F): CB 39.127 39.127 40.711 -1.584 RESID 67 (F): H 8.285 8.285 8.801 -0.516 RESID 68 (P): HA 4.447 4.447 4.507 -0.060 RESID 68 (P): C 175.918 175.918 177.113 -1.195 RESID 68 (P): CA 61.623 61.623 64.048 -2.425 RESID 68 (P): CB 32.221 32.221 32.306 -0.085 RESID 69 (L): N 121.360 121.360 118.299 3.061 RESID 69 (L): HA 4.194 4.194 4.350 -0.156 RESID 69 (L): CA 55.251 55.251 56.190 -0.939 RESID 69 (L): CB 40.677 40.677 42.304 -1.627 RESID 69 (L): H 8.300 8.300 8.265 0.035 RESID 70 (K): N 123.012 123.012 118.728 4.284 RESID 70 (K): CA 55.700 55.700 55.728 -0.028 RESID 70 (K): CB 29.720 29.720 32.856 -3.136 RESID 70 (K): H 8.156 8.156 7.900 0.256 RESID 71 (R): N 125.250 125.250 120.413 4.837 RESID 71 (R): C 179.581 179.581 176.734 2.847 RESID 71 (R): CA 57.218 57.218 56.445 0.773 RESID 71 (R): H 8.279 8.279 8.819 -0.540 RESID 72 (D): N 119.355 119.355 119.918 -0.563 RESID 72 (D): HA 4.746 4.746 4.557 0.189 RESID 72 (D): C 177.124 177.124 177.263 -0.139 RESID 72 (D): CA 55.673 55.673 55.840 -0.167 RESID 72 (D): CB 40.047 40.047 40.552 -0.505 RESID 72 (D): H 8.182 8.182 8.295 -0.113 RESID 73 (F): N 122.846 122.846 121.983 0.863 RESID 73 (F): HA 4.130 4.130 4.132 -0.002 RESID 73 (F): C 176.729 176.729 176.817 -0.088 RESID 73 (F): CA 63.022 63.022 61.895 1.127 RESID 73 (F): CB 40.204 40.204 39.197 1.007 RESID 73 (F): H 8.197 8.197 8.307 -0.110 RESID 74 (E): N 118.652 118.652 118.637 0.015 RESID 74 (E): HA 3.844 3.844 3.892 -0.048 RESID 74 (E): C 179.310 179.310 178.716 0.594 RESID 74 (E): CA 60.651 60.651 59.662 0.989 RESID 74 (E): CB 28.649 28.649 29.420 -0.771 RESID 74 (E): H 9.098 9.098 8.968 0.130 RESID 75 (K): N 117.836 117.836 119.517 -1.681 RESID 75 (K): HA 4.079 4.079 4.088 -0.009 RESID 75 (K): C 179.312 179.312 179.345 -0.033 RESID 75 (K): CA 59.280 59.280 59.409 -0.129 RESID 75 (K): CB 32.343 32.343 32.209 0.134 RESID 75 (K): H 8.078 8.078 7.796 0.282 RESID 76 (T): N 118.581 118.581 117.540 1.041 RESID 76 (T): HA 4.168 4.168 4.153 0.015 RESID 76 (T): C 175.873 175.873 176.803 -0.930 RESID 76 (T): CA 67.009 67.009 66.921 0.089 RESID 76 (T): CB 68.404 68.404 68.581 -0.176 RESID 76 (T): H 8.031 8.031 8.386 -0.355 RESID 77 (V): N 122.994 122.994 121.745 1.249 RESID 77 (V): HA 3.392 3.392 3.544 -0.152 RESID 77 (V): C 177.137 177.137 177.587 -0.450 RESID 77 (V): CA 67.455 67.455 66.908 0.547 RESID 77 (V): CB 31.573 31.573 31.255 0.318 RESID 77 (V): H 7.999 7.999 8.135 -0.136 RESID 78 (V): N 117.994 117.994 118.899 -0.905 RESID 78 (V): HA 3.548 3.548 3.499 0.049 RESID 78 (V): C 177.830 177.830 177.552 0.278 RESID 78 (V): CA 67.274 67.274 66.432 0.842 RESID 78 (V): CB 31.743 31.743 31.284 0.459 RESID 78 (V): H 7.745 7.745 7.965 -0.220 RESID 79 (A): N 120.460 120.460 121.229 -0.769 RESID 79 (A): HA 4.180 4.180 4.073 0.107 RESID 79 (A): C 176.512 176.512 179.155 -2.643 RESID 79 (A): CA 55.101 55.101 54.938 0.163 RESID 79 (A): CB 18.170 18.170 18.114 0.056 RESID 79 (A): H 7.844 7.844 8.438 -0.594 RESID 80 (A): N 119.351 119.351 120.597 -1.246 RESID 80 (A): HA 2.996 2.996 3.758 -0.762 RESID 80 (A): C 180.805 180.805 179.456 1.349 RESID 80 (A): CA 54.657 54.657 54.915 -0.258 RESID 80 (A): CB 19.358 19.358 18.498 0.860 RESID 80 (A): H 8.178 8.178 8.081 0.097 RESID 81 (L): N 123.041 123.041 119.499 3.542 RESID 81 (L): HA 3.864 3.864 4.029 -0.165 RESID 81 (L): C 179.526 179.526 179.072 0.454 RESID 81 (L): CA 58.885 58.885 57.766 1.119 RESID 81 (L): CB 42.551 42.551 41.602 0.949 RESID 81 (L): H 8.469 8.469 7.264 1.205 RESID 82 (I): N 119.350 119.350 118.752 0.598 RESID 82 (I): HA 3.827 3.827 3.645 0.182 RESID 82 (I): C 179.375 179.375 178.194 1.181 RESID 82 (I): CA 64.579 64.579 65.319 -0.740 RESID 82 (I): CB 38.614 38.614 37.657 0.957 RESID 82 (I): H 7.988 7.988 7.318 0.670 RESID 83 (Q): N 118.033 118.033 118.364 -0.331 RESID 83 (Q): HA 4.193 4.193 3.927 0.266 RESID 83 (Q): C 179.932 179.932 178.632 1.300 RESID 83 (Q): CA 59.163 59.163 58.777 0.386 RESID 83 (Q): CB 28.694 28.694 28.007 0.687 RESID 83 (Q): H 8.665 8.665 8.181 0.484 RESID 84 (T): N 118.583 118.583 116.201 2.382 RESID 84 (T): HA 3.813 3.813 4.077 -0.264 RESID 84 (T): C 175.824 175.824 176.217 -0.393 RESID 84 (T): CA 68.515 68.515 67.395 1.120 RESID 84 (T): CB 67.514 67.514 68.851 -1.337 RESID 84 (T): H 8.355 8.355 8.165 0.190 RESID 85 (E): N 121.547 121.547 120.664 0.883 RESID 85 (E): HA 4.173 4.173 4.103 0.070 RESID 85 (E): C 178.637 178.637 178.578 0.059 RESID 85 (E): CA 60.376 60.376 59.177 1.199 RESID 85 (E): CB 29.212 29.212 29.051 0.161 RESID 85 (E): H 7.846 7.846 7.739 0.107 RESID 86 (E): N 118.203 118.203 120.066 -1.863 RESID 86 (E): HA 4.104 4.104 3.972 0.132 RESID 86 (E): C 179.080 179.080 178.872 0.208 RESID 86 (E): CA 59.684 59.684 59.212 0.472 RESID 86 (E): CB 29.558 29.558 29.181 0.377 RESID 86 (E): H 8.154 8.154 8.502 -0.348 RESID 87 (A): N 121.242 121.242 121.390 -0.148 RESID 87 (A): HA 4.176 4.176 4.134 0.042 RESID 87 (A): C 181.299 181.299 179.069 2.230 RESID 87 (A): CA 55.216 55.216 54.863 0.353 RESID 87 (A): CB 19.233 19.233 18.652 0.581 RESID 87 (A): H 8.181 8.181 7.477 0.704 RESID 88 (L): N 119.086 119.086 117.369 1.717 RESID 88 (L): HA 3.997 3.997 4.061 -0.064 RESID 88 (L): C 179.526 179.526 178.441 1.085 RESID 88 (L): CA 57.548 57.548 56.198 1.350 RESID 88 (L): CB 41.244 41.244 41.405 -0.161 RESID 88 (L): H 8.379 8.379 7.396 0.983 RESID 89 (N): N 119.429 119.429 118.530 0.899 RESID 89 (N): HA 4.567 4.567 4.477 0.090 RESID 89 (N): C 177.117 177.117 176.941 0.176 RESID 89 (N): CA 56.004 56.004 56.776 -0.772 RESID 89 (N): CB 38.349 38.349 38.442 -0.093 RESID 89 (N): H 8.271 8.271 8.753 -0.482 RESID 90 (R): N 118.735 118.735 118.108 0.627 RESID 90 (R): HA 4.153 4.153 4.394 -0.241 RESID 90 (R): C 177.836 177.836 177.275 0.561 RESID 90 (R): CA 58.574 58.574 56.603 1.970 RESID 90 (R): CB 30.230 30.230 30.241 -0.011 RESID 90 (R): H 8.010 8.010 7.859 0.151 RESID 91 (R): N 118.976 118.976 118.626 0.350 RESID 91 (R): HA 4.209 4.209 4.261 -0.052 RESID 91 (R): C 177.455 177.455 177.880 -0.425 RESID 91 (R): CA 58.026 58.026 58.488 -0.462 RESID 91 (R): CB 30.787 30.787 31.020 -0.233 RESID 91 (R): H 7.833 7.833 7.543 0.290 RESID 92 (Q): N 118.834 118.834 115.226 3.608 RESID 92 (Q): HA 4.257 4.257 4.486 -0.229 RESID 92 (Q): C 177.362 177.362 177.931 -0.569 RESID 92 (Q): CA 57.488 57.488 56.722 0.766 RESID 92 (Q): CB 29.132 29.132 30.575 -1.443 RESID 92 (Q): H 7.988 7.988 8.189 -0.201 RESID 93 (I): N 120.499 120.499 121.896 -1.397 RESID 93 (I): HA 4.016 4.016 3.777 0.239 RESID 93 (I): C 177.002 177.002 177.038 -0.036 RESID 93 (I): CA 62.861 62.861 64.835 -1.974 RESID 93 (I): CB 38.568 38.568 37.464 1.104 RESID 93 (I): H 7.976 7.976 7.817 0.159 RESID 94 (N): N 120.172 120.172 118.931 1.241 RESID 94 (N): HA 4.639 4.639 4.295 0.344 RESID 94 (N): C 176.336 176.336 177.672 -1.336 RESID 94 (N): CA 54.317 54.317 57.023 -2.706 RESID 94 (N): CB 38.600 38.600 38.406 0.194 RESID 94 (N): H 8.272 8.272 8.162 0.111 RESID 95 (Q): N 120.288 120.288 119.269 1.019 RESID 95 (Q): HA 4.180 4.180 4.037 0.143 RESID 95 (Q): C 176.701 176.701 177.846 -1.145 RESID 95 (Q): CA 57.179 57.179 58.629 -1.450 RESID 95 (Q): CB 28.996 28.996 28.639 0.357 RESID 95 (Q): H 8.303 8.303 7.524 0.779 RESID 96 (A): N 123.219 123.219 122.968 0.251 RESID 96 (A): HA 4.261 4.261 4.067 0.194 RESID 96 (A): C 178.429 178.429 179.598 -1.169 RESID 96 (A): CA 53.432 53.432 55.096 -1.663 RESID 96 (A): CB 18.773 18.773 18.680 0.093 RESID 96 (A): H 8.112 8.112 7.665 0.447 RESID 97 (L): N 119.452 119.452 115.728 3.724 RESID 97 (L): HA 4.301 4.301 4.673 -0.372 RESID 97 (L): C 177.834 177.834 177.840 -0.006 RESID 97 (L): CA 55.746 55.746 56.897 -1.151 RESID 97 (L): CB 42.290 42.290 41.831 0.459 RESID 97 (L): H 7.932 7.932 8.145 -0.213 RESID 98 (L): N 121.124 121.124 118.861 2.263 RESID 98 (L): HA 4.377 4.377 4.149 0.228 RESID 98 (L): C 177.729 177.729 177.534 0.195 RESID 98 (L): CA 55.426 55.426 57.175 -1.748 RESID 98 (L): CB 42.406 42.406 43.528 -1.122 RESID 98 (L): H 7.947 7.947 7.450 0.497 RESID 99 (S): N 115.913 115.913 109.999 5.914 RESID 99 (S): HA 4.525 4.525 4.530 -0.005 RESID 99 (S): C 174.980 174.980 174.826 0.154 RESID 99 (S): CA 58.478 58.478 58.772 -0.293 RESID 99 (S): CB 63.839 63.839 65.433 -1.594 RESID 99 (S): H 8.238 8.238 8.560 -0.322 RESID 100 (T): N 114.610 114.610 120.355 -5.745 RESID 100 (T): HA 4.361 4.361 4.300 0.061 RESID 100 (T): C 175.368 175.368 174.830 0.538 RESID 100 (T): CA 62.195 62.195 62.691 -0.496 RESID 100 (T): CB 69.794 69.794 67.308 2.486 RESID 100 (T): H 8.140 8.140 8.076 0.064 RESID 101 (G): N 110.650 110.650 109.826 0.824 RESID 101 (G): C 173.935 173.935 174.087 -0.152 RESID 101 (G): CA 45.493 45.493 45.442 0.051 RESID 101 (G): H 8.353 8.353 8.051 0.302 RESID 102 (D): N 120.512 120.512 119.166 1.346 RESID 102 (D): HA 4.603 4.603 4.995 -0.392 RESID 102 (D): C 176.419 176.419 176.110 0.309 RESID 102 (D): CA 54.291 54.291 53.638 0.653 RESID 102 (D): CB 41.277 41.277 43.727 -2.450 RESID 102 (D): H 8.204 8.204 7.521 0.683 RESID 103 (L): N 122.331 122.331 117.531 4.800 RESID 103 (L): HA 4.258 4.258 4.492 -0.234 RESID 103 (L): C 177.394 177.394 176.604 0.790 RESID 103 (L): CA 55.528 55.528 55.473 0.055 RESID 103 (L): CB 42.228 42.228 42.827 -0.599 RESID 103 (L): H 8.170 8.170 8.448 -0.278 RESID 104 (A): N 123.139 123.139 122.595 0.544 RESID 104 (A): HA 4.200 4.200 4.614 -0.414 RESID 104 (A): C 177.730 177.730 177.038 0.692 RESID 104 (A): CA 52.774 52.774 52.358 0.416 RESID 104 (A): CB 19.005 19.005 19.096 -0.091 RESID 104 (A): H 8.150 8.150 8.655 -0.505 RESID 105 (H): N 117.105 117.105 118.603 -1.498 RESID 105 (H): HA 4.641 4.641 4.517 0.124 RESID 105 (H): C 174.414 174.414 175.567 -1.153 RESID 105 (H): CA 55.520 55.520 57.980 -2.460 RESID 105 (H): CB 29.278 29.278 30.291 -1.013 RESID 105 (H): H 8.239 8.239 8.496 -0.257 RESID 106 (D): N 121.315 121.315 117.069 4.246 RESID 106 (D): HA 4.603 4.603 4.501 0.102 RESID 106 (D): C 176.370 176.370 175.657 0.713 RESID 106 (D): CA 54.319 54.319 54.403 -0.084 RESID 106 (D): CB 41.414 41.414 40.017 1.397 RESID 106 (D): H 8.298 8.298 8.117 0.181 RESID 107 (E): N 121.228 121.228 119.342 1.886 RESID 107 (E): HA 4.108 4.108 4.307 -0.199 RESID 107 (E): C 176.248 176.248 177.095 -0.847 RESID 107 (E): CA 57.192 57.192 57.224 -0.032 RESID 107 (E): CB 30.095 30.095 30.004 0.091 RESID 107 (E): H 8.536 8.536 8.619 -0.083 N HA C CA CB H RESID 3 (E): 2.936 -0.459 1.408 1.071 -2.221 -0.173 RESID 4 (V): -2.924 -0.076 1.227 -0.353 1.021 -0.215 RESID 5 (E): 9.516 0.378 0.304 -0.417 2.185 0.291 RESID 6 (V): 5.613 0.466 ----- -4.498 1.839 0.267 RESID 7 (P): ----- -0.148 0.926 0.973 -0.493 ----- RESID 8 (G): 2.588 ----- 0.721 0.510 ----- 0.132 RESID 9 (L): 0.604 -0.290 1.110 1.224 0.795 -0.315 RESID 10 (L): 0.166 0.760 0.301 -1.908 1.784 0.608 RESID 11 (T): 5.092 -0.127 -1.030 2.660 -2.109 1.171 RESID 12 (D): 1.846 0.515 0.277 0.221 1.062 0.485 RESID 13 (H): 5.156 0.812 1.512 -2.316 1.165 0.961 RESID 14 (T): 2.799 -0.134 0.293 2.575 -0.773 0.853 RESID 15 (V): -6.842 0.067 0.750 0.948 2.555 0.719 RESID 16 (S): 7.928 -0.502 -1.246 1.331 1.741 1.659 RESID 17 (S): -5.315 -0.156 0.998 1.148 -0.578 0.013 RESID 18 (I): 6.044 -0.361 0.322 2.052 -0.884 0.270 RESID 19 (G): 3.056 ----- -0.048 -0.437 ----- -0.247 RESID 20 (H): -0.715 0.212 1.322 -1.707 -2.548 0.220 RESID 21 (D): 1.396 0.030 1.257 -0.432 -1.040 0.848 RESID 22 (F): 1.245 -0.011 -1.023 0.727 -0.267 -0.066 RESID 23 (Y): -0.102 -0.187 0.257 0.007 -0.114 1.035 RESID 24 (R): 2.277 -0.126 -1.544 0.191 0.158 0.936 RESID 25 (A): -2.057 0.013 0.419 -0.042 0.835 -0.362 RESID 26 (F): -0.945 -0.338 0.283 0.157 0.681 0.273 RESID 27 (S): -1.281 -0.400 0.376 0.634 0.105 0.420 RESID 28 (D): -2.526 -0.070 -0.024 0.259 0.337 -0.092 RESID 29 (K): -0.308 -0.016 -0.431 -0.139 2.638 -0.625 RESID 30 (W): -0.755 0.076 0.105 -0.760 0.311 0.065 RESID 31 (E): 2.533 0.178 0.521 -0.437 -0.204 0.149 RESID 32 (S): -1.404 -0.539 0.381 -0.300 -1.024 -0.711 RESID 33 (D): 2.335 0.008 -0.370 -0.620 -0.562 -0.260 RESID 34 (Y): 3.219 -0.016 0.657 1.699 0.213 0.945 RESID 35 (T): 3.970 0.222 0.110 -1.549 0.492 -0.372 RESID 36 (G): 0.335 ----- -2.805 -0.575 ----- -0.854 RESID 37 (N): -1.535 0.270 1.704 0.518 3.305 -0.199 RESID 38 (L): 8.394 -0.642 0.413 2.167 -0.506 0.661 RESID 39 (T): 5.200 -0.115 -0.466 1.396 -1.792 -0.057 RESID 40 (I): 1.648 0.144 -0.621 0.825 -2.740 0.622 RESID 41 (N): 0.636 -0.799 -0.565 0.481 -0.311 0.378 RESID 42 (E): -1.191 0.058 -1.371 -0.593 2.156 -0.497 RESID 43 (R): 5.699 0.251 ----- 0.426 0.458 0.336 RESID 44 (P): ----- -0.082 0.034 0.822 0.424 ----- RESID 45 (S): -5.400 0.119 -0.178 -0.839 -0.263 -0.433 RESID 46 (A): -1.287 0.168 -0.320 -0.110 -0.358 0.057 RESID 47 (R): 0.705 0.264 -0.822 -1.803 0.977 0.360 RESID 48 (A): 3.663 -0.178 0.981 1.068 -1.667 -0.082 RESID 49 (G): -1.181 ----- 0.712 -1.539 ----- -0.579 RESID 50 (S): -2.285 -0.415 -1.273 0.983 0.536 -0.545 RESID 51 (W): -1.833 0.707 0.272 -0.452 0.080 0.001 RESID 52 (I): 1.918 0.262 0.624 -1.798 0.135 -0.116 RESID 53 (T): -7.435 0.315 0.540 -2.473 0.936 -0.776 RESID 54 (I): -4.765 0.099 2.046 2.247 -2.172 0.028 RESID 55 (T): -4.835 0.337 0.424 -1.058 0.798 0.357 RESID 56 (V): -5.890 -0.283 -0.266 -0.622 1.688 -0.373 RESID 57 (N): -1.388 -0.070 -0.533 -0.879 -0.356 -0.192 RESID 58 (Q): 0.563 -0.299 0.447 1.341 -2.474 0.327 RESID 59 (D): -0.358 -0.180 0.821 0.406 -2.684 0.095 RESID 60 (V): 1.066 -0.264 1.199 0.848 -0.993 0.025 RESID 61 (I): -0.657 -0.059 -0.100 -0.624 -1.212 0.908 RESID 62 (F): -1.133 -0.230 -0.806 1.249 0.026 -0.054 RESID 63 (Q): 2.796 0.309 -0.721 -0.138 -0.101 -0.330 RESID 64 (T): 1.058 -0.114 -2.175 -0.501 -2.741 -0.148 RESID 65 (F): 2.205 -0.148 -0.552 0.011 0.625 -0.249 RESID 66 (L): 2.172 -0.136 -0.742 ----- -0.927 -0.211 RESID 67 (F): 3.775 -0.825 ----- ----- -1.584 -0.516 RESID 68 (P): ----- -0.060 -1.195 -2.425 -0.085 ----- RESID 69 (L): 3.061 -0.156 ----- -0.939 -1.627 0.035 RESID 70 (K): 4.284 ----- ----- -0.028 -3.136 0.256 RESID 71 (R): 4.837 ----- 2.847 0.773 ----- -0.540 RESID 72 (D): -0.563 0.189 -0.139 -0.167 -0.505 -0.113 RESID 73 (F): 0.863 -0.002 -0.088 1.127 1.007 -0.110 RESID 74 (E): 0.015 -0.048 0.594 0.989 -0.771 0.130 RESID 75 (K): -1.681 -0.009 -0.033 -0.129 0.134 0.282 RESID 76 (T): 1.041 0.015 -0.930 0.089 -0.176 -0.355 RESID 77 (V): 1.249 -0.152 -0.450 0.547 0.318 -0.136 RESID 78 (V): -0.905 0.049 0.278 0.842 0.459 -0.220 RESID 79 (A): -0.769 0.107 -2.643 0.163 0.056 -0.594 RESID 80 (A): -1.246 -0.762 1.349 -0.258 0.860 0.097 RESID 81 (L): 3.542 -0.165 0.454 1.119 0.949 1.205 RESID 82 (I): 0.598 0.182 1.181 -0.740 0.957 0.670 RESID 83 (Q): -0.331 0.266 1.300 0.386 0.687 0.484 RESID 84 (T): 2.382 -0.264 -0.393 1.120 -1.337 0.190 RESID 85 (E): 0.883 0.070 0.059 1.199 0.161 0.107 RESID 86 (E): -1.863 0.132 0.208 0.472 0.377 -0.348 RESID 87 (A): -0.148 0.042 2.230 0.353 0.581 0.704 RESID 88 (L): 1.717 -0.064 1.085 1.350 -0.161 0.983 RESID 89 (N): 0.899 0.090 0.176 -0.772 -0.093 -0.482 RESID 90 (R): 0.627 -0.241 0.561 1.970 -0.011 0.151 RESID 91 (R): 0.350 -0.052 -0.425 -0.462 -0.233 0.290 RESID 92 (Q): 3.608 -0.229 -0.569 0.766 -1.443 -0.201 RESID 93 (I): -1.397 0.239 -0.036 -1.974 1.104 0.159 RESID 94 (N): 1.241 0.344 -1.336 -2.706 0.194 0.111 RESID 95 (Q): 1.019 0.143 -1.145 -1.450 0.357 0.779 RESID 96 (A): 0.251 0.194 -1.169 -1.663 0.093 0.447 RESID 97 (L): 3.724 -0.372 -0.006 -1.151 0.459 -0.213 RESID 98 (L): 2.263 0.228 0.195 -1.748 -1.122 0.497 RESID 99 (S): 5.914 -0.005 0.154 -0.293 -1.594 -0.322 RESID 100 (T): -5.745 0.061 0.538 -0.496 2.486 0.064 RESID 101 (G): 0.824 ----- -0.152 0.051 ----- 0.302 RESID 102 (D): 1.346 -0.392 0.309 0.653 -2.450 0.683 RESID 103 (L): 4.800 -0.234 0.790 0.055 -0.599 -0.278 RESID 104 (A): 0.544 -0.414 0.692 0.416 -0.091 -0.505 RESID 105 (H): -1.498 0.124 -1.153 -2.460 -1.013 -0.257 RESID 106 (D): 4.246 0.102 0.713 -0.084 1.397 0.181 RESID 107 (E): 1.886 -0.199 -0.847 -0.032 0.091 -0.083 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 103 Average Difference: -0.865 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 109 Average Difference: 0.026 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 101 Average Difference: -0.096 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 104 Average Difference: 0.013 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 100 Average Difference: 0.088 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 103 Average Difference: -0.100 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.281 -0.868 RESID 2 (V): HA 4.132 4.132 4.398 -0.266 RESID 2 (V): C 175.957 175.957 174.915 1.042 RESID 2 (V): CA 62.517 62.517 62.425 0.092 RESID 2 (V): CB 32.676 32.676 33.644 -0.968 RESID 2 (V): H 8.453 8.453 8.356 0.097 RESID 3 (E): N 125.255 125.255 125.983 -0.728 RESID 3 (E): HA 4.348 4.348 4.470 -0.122 RESID 3 (E): C 176.154 176.154 174.852 1.302 RESID 3 (E): CA 56.469 56.469 56.267 0.202 RESID 3 (E): CB 30.382 30.382 30.850 -0.468 RESID 3 (E): H 8.587 8.587 8.341 0.246 RESID 4 (V): N 121.132 121.132 124.761 -3.629 RESID 4 (V): HA 4.121 4.121 4.239 -0.118 RESID 4 (V): C 175.762 175.762 175.351 0.411 RESID 4 (V): CA 62.028 62.028 61.692 0.336 RESID 4 (V): CB 33.056 33.056 34.507 -1.450 RESID 4 (V): H 8.172 8.172 8.294 -0.122 RESID 5 (E): N 125.223 125.223 124.779 0.444 RESID 5 (E): HA 4.324 4.324 4.300 0.024 RESID 5 (E): C 176.006 176.006 176.075 -0.069 RESID 5 (E): CA 56.389 56.389 56.544 -0.155 RESID 5 (E): CB 30.419 30.419 28.162 2.257 RESID 5 (E): H 8.472 8.472 8.749 -0.277 RESID 6 (V): N 123.435 123.435 121.145 2.290 RESID 6 (V): HA 4.436 4.436 3.963 0.473 RESID 6 (V): CA 59.746 59.746 64.541 -4.795 RESID 6 (V): CB 32.738 32.738 30.905 1.833 RESID 6 (V): H 8.288 8.288 8.001 0.287 RESID 7 (P): HA 4.436 4.436 4.600 -0.164 RESID 7 (P): C 177.461 177.461 176.434 1.027 RESID 7 (P): CA 63.345 63.345 62.288 1.058 RESID 7 (P): CB 32.304 32.304 32.762 -0.458 RESID 8 (G): N 108.925 108.925 106.356 2.569 RESID 8 (G): C 173.995 173.995 173.278 0.717 RESID 8 (G): CA 45.426 45.426 44.922 0.504 RESID 8 (G): H 8.334 8.334 8.198 0.136 RESID 9 (L): N 121.559 121.559 121.037 0.522 RESID 9 (L): HA 4.459 4.459 4.746 -0.287 RESID 9 (L): C 176.870 176.870 175.758 1.112 RESID 9 (L): CA 55.621 55.621 54.413 1.208 RESID 9 (L): CB 43.048 43.048 42.235 0.813 RESID 9 (L): H 8.150 8.150 8.479 -0.329 RESID 10 (L): N 122.690 122.690 122.584 0.106 RESID 10 (L): HA 5.161 5.161 4.409 0.752 RESID 10 (L): C 177.427 177.427 177.123 0.304 RESID 10 (L): CA 53.862 53.862 55.752 -1.890 RESID 10 (L): CB 43.648 43.648 41.848 1.800 RESID 10 (L): H 8.348 8.348 7.745 0.603 RESID 11 (T): N 124.118 124.118 119.114 5.004 RESID 11 (T): HA 4.295 4.295 4.430 -0.135 RESID 11 (T): C 172.853 172.853 173.897 -1.044 RESID 11 (T): CA 63.577 63.577 60.931 2.646 RESID 11 (T): CB 69.325 69.325 71.411 -2.086 RESID 11 (T): H 9.186 9.186 8.008 1.178 RESID 12 (D): N 127.226 127.226 125.513 1.713 RESID 12 (D): HA 4.297 4.297 3.821 0.476 RESID 12 (D): C 176.060 176.060 175.822 0.238 RESID 12 (D): CA 53.779 53.779 53.553 0.226 RESID 12 (D): CB 39.044 39.044 38.009 1.035 RESID 12 (D): H 8.880 8.880 8.404 0.476 RESID 13 (H): N 127.146 127.146 122.038 5.108 RESID 13 (H): HA 5.308 5.308 4.456 0.852 RESID 13 (H): C 175.365 175.365 173.812 1.553 RESID 13 (H): CA 53.158 53.158 55.494 -2.336 RESID 13 (H): CB 28.954 28.954 27.774 1.180 RESID 13 (H): H 8.867 8.867 7.900 0.967 RESID 14 (T): N 112.885 112.885 110.078 2.807 RESID 14 (T): HA 4.522 4.522 4.616 -0.094 RESID 14 (T): C 174.626 174.626 174.208 0.418 RESID 14 (T): CA 63.245 63.245 60.683 2.562 RESID 14 (T): CB 70.178 70.178 70.915 -0.737 RESID 14 (T): H 8.583 8.583 7.667 0.916 RESID 15 (V): N 113.207 113.207 118.527 -5.320 RESID 15 (V): HA 4.645 4.645 4.444 0.201 RESID 15 (V): C 175.216 175.216 174.537 0.679 RESID 15 (V): CA 62.263 62.263 61.606 0.657 RESID 15 (V): CB 35.380 35.380 32.523 2.857 RESID 15 (V): H 9.104 9.104 8.281 0.823 RESID 16 (S): N 122.970 122.970 115.064 7.906 RESID 16 (S): HA 4.196 4.196 4.786 -0.590 RESID 16 (S): C 174.515 174.515 175.815 -1.300 RESID 16 (S): CA 57.126 57.126 56.150 0.976 RESID 16 (S): CB 67.073 67.073 65.089 1.984 RESID 16 (S): H 9.340 9.340 7.637 1.703 RESID 17 (S): N 116.643 116.643 122.279 -5.636 RESID 17 (S): HA 4.157 4.157 4.326 -0.169 RESID 17 (S): C 176.576 176.576 175.750 0.826 RESID 17 (S): CA 62.451 62.451 61.571 0.881 RESID 17 (S): CB 62.539 62.539 63.025 -0.486 RESID 17 (S): H 8.926 8.926 8.929 -0.003 RESID 18 (I): N 120.198 120.198 114.275 5.923 RESID 18 (I): HA 4.071 4.071 4.379 -0.308 RESID 18 (I): C 177.925 177.925 177.566 0.359 RESID 18 (I): CA 64.381 64.381 62.419 1.962 RESID 18 (I): CB 37.580 37.580 38.114 -0.534 RESID 18 (I): H 7.848 7.848 7.506 0.342 RESID 19 (G): N 111.905 111.905 108.629 3.276 RESID 19 (G): C 176.153 176.153 175.844 0.309 RESID 19 (G): CA 46.840 46.840 47.252 -0.412 RESID 19 (G): H 7.921 7.921 8.146 -0.225 RESID 20 (H): N 120.808 120.808 121.291 -0.483 RESID 20 (H): HA 4.762 4.762 4.526 0.236 RESID 20 (H): C 178.606 178.606 176.520 2.086 RESID 20 (H): CA 57.858 57.858 58.149 -0.291 RESID 20 (H): CB 27.715 27.715 30.328 -2.613 RESID 20 (H): H 8.842 8.842 8.537 0.305 RESID 21 (D): N 121.572 121.572 119.762 1.810 RESID 21 (D): HA 4.534 4.534 4.399 0.135 RESID 21 (D): C 179.630 179.630 178.630 1.000 RESID 21 (D): CA 57.505 57.505 57.093 0.413 RESID 21 (D): CB 39.765 39.765 40.121 -0.356 RESID 21 (D): H 8.592 8.592 7.740 0.852 RESID 22 (F): N 123.889 123.889 122.495 1.394 RESID 22 (F): HA 4.095 4.095 4.141 -0.046 RESID 22 (F): C 175.647 175.647 176.715 -1.068 RESID 22 (F): CA 62.928 62.928 62.130 0.798 RESID 22 (F): CB 39.147 39.147 39.250 -0.103 RESID 22 (F): H 8.790 8.790 8.960 -0.170 RESID 23 (Y): N 119.855 119.855 120.316 -0.461 RESID 23 (Y): HA 3.781 3.781 4.029 -0.248 RESID 23 (Y): C 177.585 177.585 177.406 0.179 RESID 23 (Y): CA 62.973 62.973 63.037 -0.064 RESID 23 (Y): CB 38.379 38.379 38.627 -0.248 RESID 23 (Y): H 9.008 9.008 7.986 1.022 RESID 24 (R): N 120.673 120.673 118.560 2.113 RESID 24 (R): HA 3.718 3.718 3.895 -0.177 RESID 24 (R): C 177.149 177.149 178.788 -1.639 RESID 24 (R): CA 59.360 59.360 59.273 0.087 RESID 24 (R): CB 30.434 30.434 30.289 0.145 RESID 24 (R): H 8.576 8.576 7.767 0.809 RESID 25 (A): N 120.718 120.718 122.689 -1.971 RESID 25 (A): HA 4.111 4.111 4.113 -0.002 RESID 25 (A): C 179.502 179.502 179.110 0.392 RESID 25 (A): CA 54.810 54.810 54.797 0.013 RESID 25 (A): CB 19.390 19.390 18.607 0.783 RESID 25 (A): H 8.080 8.080 8.469 -0.389 RESID 26 (F): N 118.193 118.193 119.362 -1.169 RESID 26 (F): HA 3.498 3.498 3.873 -0.375 RESID 26 (F): C 177.120 177.120 176.835 0.285 RESID 26 (F): CA 61.297 61.297 60.594 0.703 RESID 26 (F): CB 39.907 39.907 38.981 0.926 RESID 26 (F): H 8.467 8.467 8.234 0.233 RESID 27 (S): N 112.572 112.572 113.945 -1.373 RESID 27 (S): HA 3.845 3.845 4.244 -0.399 RESID 27 (S): C 176.828 176.828 176.480 0.348 RESID 27 (S): CA 61.656 61.656 61.050 0.606 RESID 27 (S): CB 62.952 62.952 62.856 0.096 RESID 27 (S): H 8.477 8.477 8.046 0.431 RESID 28 (D): N 119.022 119.022 121.485 -2.463 RESID 28 (D): HA 4.424 4.424 4.506 -0.082 RESID 28 (D): C 177.325 177.325 177.322 0.003 RESID 28 (D): CA 56.657 56.657 56.381 0.276 RESID 28 (D): CB 41.274 41.274 40.958 0.316 RESID 28 (D): H 8.019 8.019 7.975 0.044 RESID 29 (K): N 115.330 115.330 115.349 -0.019 RESID 29 (K): HA 4.359 4.359 4.326 0.033 RESID 29 (K): C 175.910 175.910 176.351 -0.441 RESID 29 (K): CA 55.164 55.164 55.260 -0.096 RESID 29 (K): CB 35.310 35.310 32.735 2.575 RESID 29 (K): H 6.910 6.910 7.412 -0.502 RESID 30 (W): N 122.847 122.847 123.734 -0.887 RESID 30 (W): HA 4.177 4.177 4.064 0.113 RESID 30 (W): C 175.188 175.188 175.158 0.030 RESID 30 (W): CA 58.041 58.041 58.695 -0.654 RESID 30 (W): CB 29.920 29.920 29.788 0.132 RESID 30 (W): H 7.638 7.638 7.611 0.027 RESID 31 (E): N 128.182 128.182 125.451 2.731 RESID 31 (E): HA 4.159 4.159 4.052 0.107 RESID 31 (E): C 173.960 173.960 173.889 0.071 RESID 31 (E): CA 55.114 55.114 55.249 -0.135 RESID 31 (E): CB 31.083 31.083 30.900 0.183 RESID 31 (E): H 7.426 7.426 7.460 -0.034 RESID 32 (S): N 115.672 115.672 118.980 -3.308 RESID 32 (S): HA 4.100 4.100 4.542 -0.442 RESID 32 (S): C 173.864 173.864 173.711 0.153 RESID 32 (S): CA 57.344 57.344 57.347 -0.003 RESID 32 (S): CB 64.220 64.220 65.595 -1.375 RESID 32 (S): H 7.276 7.276 7.927 -0.651 RESID 33 (D): N 123.759 123.759 121.031 2.728 RESID 33 (D): HA 4.623 4.623 4.594 0.029 RESID 33 (D): C 176.175 176.175 176.502 -0.327 RESID 33 (D): CA 54.129 54.129 54.718 -0.589 RESID 33 (D): CB 40.610 40.610 41.454 -0.844 RESID 33 (D): H 8.429 8.429 8.631 -0.202 RESID 34 (Y): N 122.283 122.283 118.545 3.738 RESID 34 (Y): HA 4.574 4.574 4.623 -0.049 RESID 34 (Y): C 177.025 177.025 176.392 0.633 RESID 34 (Y): CA 58.817 58.817 57.650 1.167 RESID 34 (Y): CB 39.134 39.134 39.172 -0.038 RESID 34 (Y): H 8.649 8.649 7.793 0.856 RESID 35 (T): N 116.852 116.852 112.972 3.880 RESID 35 (T): HA 4.311 4.311 4.066 0.245 RESID 35 (T): C 174.704 174.704 174.268 0.436 RESID 35 (T): CA 61.364 61.364 62.811 -1.447 RESID 35 (T): CB 69.454 69.454 68.724 0.730 RESID 35 (T): H 8.067 8.067 8.448 -0.381 RESID 36 (G): N 107.698 107.698 107.302 0.396 RESID 36 (G): C 171.455 171.455 174.224 -2.769 RESID 36 (G): CA 44.518 44.518 45.045 -0.527 RESID 36 (G): H 5.732 5.732 6.525 -0.793 RESID 37 (N): N 117.424 117.424 118.912 -1.488 RESID 37 (N): HA 4.985 4.985 4.704 0.281 RESID 37 (N): C 175.393 175.393 173.675 1.718 RESID 37 (N): CA 53.833 53.833 53.270 0.563 RESID 37 (N): CB 40.513 40.513 37.219 3.294 RESID 37 (N): H 8.346 8.346 8.484 -0.138 RESID 38 (L): N 126.809 126.809 118.502 8.307 RESID 38 (L): HA 4.998 4.998 5.641 -0.643 RESID 38 (L): C 175.770 175.770 175.366 0.404 RESID 38 (L): CA 55.014 55.014 52.847 2.167 RESID 38 (L): CB 45.066 45.066 45.530 -0.464 RESID 38 (L): H 8.469 8.469 7.790 0.679 RESID 39 (T): N 119.369 119.369 114.250 5.119 RESID 39 (T): HA 4.799 4.799 4.929 -0.130 RESID 39 (T): C 172.224 172.224 172.689 -0.465 RESID 39 (T): CA 61.958 61.958 60.547 1.411 RESID 39 (T): CB 70.327 70.327 72.115 -1.788 RESID 39 (T): H 8.849 8.849 8.907 -0.058 RESID 40 (I): N 125.490 125.490 123.681 1.809 RESID 40 (I): HA 4.520 4.520 4.398 0.122 RESID 40 (I): C 173.125 173.125 173.735 -0.610 RESID 40 (I): CA 61.181 61.181 60.330 0.851 RESID 40 (I): CB 37.450 37.450 40.388 -2.938 RESID 40 (I): H 8.562 8.562 7.939 0.623 RESID 41 (N): N 124.656 124.656 123.894 0.762 RESID 41 (N): HA 4.900 4.900 5.689 -0.789 RESID 41 (N): C 173.445 173.445 173.973 -0.528 RESID 41 (N): CA 52.079 52.079 51.615 0.464 RESID 41 (N): CB 42.116 42.116 42.454 -0.338 RESID 41 (N): H 9.173 9.173 8.821 0.352 RESID 42 (E): N 120.095 120.095 121.935 -1.840 RESID 42 (E): HA 5.385 5.385 5.314 0.071 RESID 42 (E): C 173.971 173.971 175.205 -1.234 RESID 42 (E): CA 54.130 54.130 54.536 -0.406 RESID 42 (E): CB 35.457 35.457 33.625 1.832 RESID 42 (E): H 7.741 7.741 8.213 -0.472 RESID 43 (R): N 127.178 127.178 121.536 5.642 RESID 43 (R): HA 5.033 5.033 4.826 0.207 RESID 43 (R): CA 52.695 52.695 52.427 0.268 RESID 43 (R): CB 32.488 32.488 32.655 -0.167 RESID 43 (R): H 9.039 9.039 8.685 0.354 RESID 44 (P): HA 4.727 4.727 4.833 -0.106 RESID 44 (P): C 176.335 176.335 176.148 0.187 RESID 44 (P): CA 63.342 63.342 62.502 0.840 RESID 44 (P): CB 32.674 32.674 32.071 0.603 RESID 45 (S): N 117.089 117.089 122.561 -5.472 RESID 45 (S): HA 4.837 4.837 4.717 0.120 RESID 45 (S): C 174.334 174.334 174.526 -0.192 RESID 45 (S): CA 56.688 56.688 57.539 -0.851 RESID 45 (S): CB 64.628 64.628 64.787 -0.159 RESID 45 (S): H 8.497 8.497 8.939 -0.442 RESID 46 (A): N 126.901 126.901 128.076 -1.175 RESID 46 (A): HA 4.222 4.222 4.060 0.162 RESID 46 (A): C 178.171 178.171 178.459 -0.288 RESID 46 (A): CA 54.088 54.088 54.196 -0.108 RESID 46 (A): CB 18.592 18.592 18.949 -0.357 RESID 46 (A): H 8.780 8.780 8.712 0.068 RESID 47 (R): N 117.860 117.860 117.097 0.763 RESID 47 (R): HA 4.410 4.410 4.152 0.258 RESID 47 (R): C 175.674 175.674 176.477 -0.803 RESID 47 (R): CA 56.252 56.252 58.024 -1.772 RESID 47 (R): CB 30.586 30.586 29.603 0.983 RESID 47 (R): H 8.381 8.381 8.011 0.370 RESID 48 (A): N 121.099 121.099 117.546 3.553 RESID 48 (A): HA 4.419 4.419 4.613 -0.194 RESID 48 (A): C 176.874 176.874 175.930 0.944 RESID 48 (A): CA 53.268 53.268 52.207 1.061 RESID 48 (A): CB 19.781 19.781 21.512 -1.731 RESID 48 (A): H 8.012 8.012 8.124 -0.112 RESID 49 (G): N 106.126 106.126 107.301 -1.175 RESID 49 (G): C 172.803 172.803 172.097 0.706 RESID 49 (G): CA 44.490 44.490 45.996 -1.506 RESID 49 (G): H 7.946 7.946 8.532 -0.586 RESID 50 (S): N 113.972 113.972 116.219 -2.247 RESID 50 (S): HA 4.736 4.736 5.163 -0.427 RESID 50 (S): C 171.367 171.367 172.633 -1.266 RESID 50 (S): CA 57.165 57.165 56.174 0.991 RESID 50 (S): CB 66.797 66.797 66.268 0.529 RESID 50 (S): H 7.631 7.631 8.224 -0.593 RESID 51 (W): N 121.787 121.787 123.525 -1.738 RESID 51 (W): HA 4.856 4.856 4.142 0.714 RESID 51 (W): C 176.055 176.055 175.800 0.255 RESID 51 (W): CA 56.793 56.793 57.305 -0.512 RESID 51 (W): CB 30.534 30.534 30.478 0.056 RESID 51 (W): H 8.588 8.588 8.561 0.027 RESID 52 (I): N 126.898 126.898 124.706 2.192 RESID 52 (I): HA 5.071 5.071 4.815 0.256 RESID 52 (I): C 175.754 175.754 175.099 0.655 RESID 52 (I): CA 56.733 56.733 58.549 -1.816 RESID 52 (I): CB 38.355 38.355 38.310 0.045 RESID 52 (I): H 8.963 8.963 9.078 -0.115 RESID 53 (T): N 116.271 116.271 123.642 -7.371 RESID 53 (T): HA 5.095 5.095 4.786 0.309 RESID 53 (T): C 173.382 173.382 172.829 0.553 RESID 53 (T): CA 59.290 59.290 61.771 -2.481 RESID 53 (T): CB 71.819 71.819 70.911 0.908 RESID 53 (T): H 8.371 8.371 9.144 -0.773 RESID 54 (I): N 124.947 124.947 129.683 -4.736 RESID 54 (I): HA 5.183 5.183 5.086 0.097 RESID 54 (I): C 175.952 175.952 173.888 2.064 RESID 54 (I): CA 60.594 60.594 58.341 2.253 RESID 54 (I): CB 38.617 38.617 40.840 -2.223 RESID 54 (I): H 9.056 9.056 9.040 0.016 RESID 55 (T): N 118.298 118.298 123.136 -4.838 RESID 55 (T): HA 5.458 5.458 5.115 0.343 RESID 55 (T): C 173.980 173.980 173.569 0.411 RESID 55 (T): CA 58.717 58.717 59.780 -1.063 RESID 55 (T): CB 71.839 71.839 71.019 0.820 RESID 55 (T): H 9.250 9.250 8.912 0.338 RESID 56 (V): N 120.047 120.047 126.045 -5.998 RESID 56 (V): HA 4.420 4.420 4.695 -0.275 RESID 56 (V): C 176.226 176.226 176.500 -0.274 RESID 56 (V): CA 61.041 61.041 61.730 -0.689 RESID 56 (V): CB 33.761 33.761 31.994 1.767 RESID 56 (V): H 8.435 8.435 8.890 -0.455 RESID 57 (N): N 125.479 125.479 126.862 -1.383 RESID 57 (N): HA 4.195 4.195 4.255 -0.060 RESID 57 (N): C 175.026 175.026 175.569 -0.543 RESID 57 (N): CA 55.696 55.696 56.568 -0.872 RESID 57 (N): CB 36.999 36.999 37.339 -0.340 RESID 57 (N): H 9.199 9.199 9.388 -0.189 RESID 58 (Q): N 116.897 116.897 116.353 0.544 RESID 58 (Q): HA 4.186 4.186 4.481 -0.295 RESID 58 (Q): C 175.237 175.237 174.795 0.442 RESID 58 (Q): CA 56.839 56.839 55.490 1.349 RESID 58 (Q): CB 28.583 28.583 31.027 -2.444 RESID 58 (Q): H 8.576 8.576 8.236 0.340 RESID 59 (D): N 122.465 122.465 122.865 -0.400 RESID 59 (D): HA 4.716 4.716 4.890 -0.174 RESID 59 (D): C 175.302 175.302 174.484 0.818 RESID 59 (D): CA 54.133 54.133 53.729 0.404 RESID 59 (D): CB 41.453 41.453 44.082 -2.629 RESID 59 (D): H 8.343 8.343 8.249 0.094 RESID 60 (V): N 124.577 124.577 123.671 0.906 RESID 60 (V): HA 3.877 3.877 4.136 -0.259 RESID 60 (V): C 176.802 176.802 175.550 1.252 RESID 60 (V): CA 63.781 63.781 62.956 0.825 RESID 60 (V): CB 31.734 31.734 32.727 -0.993 RESID 60 (V): H 8.754 8.754 8.742 0.012 RESID 61 (I): N 123.852 123.852 124.423 -0.571 RESID 61 (I): HA 4.519 4.519 4.562 -0.043 RESID 61 (I): C 175.073 175.073 175.124 -0.051 RESID 61 (I): CA 60.599 60.599 61.186 -0.587 RESID 61 (I): CB 38.970 38.970 40.166 -1.196 RESID 61 (I): H 8.984 8.984 8.055 0.929 RESID 62 (F): N 119.927 119.927 120.858 -0.931 RESID 62 (F): HA 4.646 4.646 4.856 -0.210 RESID 62 (F): C 171.958 171.958 172.802 -0.844 RESID 62 (F): CA 58.371 58.371 57.427 0.944 RESID 62 (F): CB 42.810 42.810 42.717 0.093 RESID 62 (F): H 7.557 7.557 7.599 -0.042 RESID 63 (Q): N 125.524 125.524 122.746 2.778 RESID 63 (Q): HA 5.109 5.109 4.812 0.297 RESID 63 (Q): C 172.837 172.837 173.539 -0.702 RESID 63 (Q): CA 53.762 53.762 53.874 -0.112 RESID 63 (Q): CB 32.680 32.680 32.766 -0.086 RESID 63 (Q): H 7.389 7.389 7.681 -0.292 RESID 64 (T): N 115.981 115.981 114.887 1.094 RESID 64 (T): HA 4.428 4.428 4.515 -0.087 RESID 64 (T): C 169.980 169.980 172.160 -2.180 RESID 64 (T): CA 60.555 60.555 61.018 -0.463 RESID 64 (T): CB 69.083 69.083 71.745 -2.662 RESID 64 (T): H 8.588 8.588 8.738 -0.150 RESID 65 (F): N 125.997 125.997 123.801 2.196 RESID 65 (F): HA 4.414 4.414 4.549 -0.135 RESID 65 (F): C 173.940 173.940 174.521 -0.581 RESID 65 (F): CA 57.250 57.250 57.218 0.032 RESID 65 (F): CB 40.713 40.713 39.709 1.004 RESID 65 (F): H 8.054 8.054 8.277 -0.223 RESID 66 (L): N 127.935 127.935 125.987 1.948 RESID 66 (L): HA 4.452 4.452 4.579 -0.127 RESID 66 (L): C 174.502 174.502 175.161 -0.659 RESID 66 (L): CB 43.609 43.609 44.535 -0.926 RESID 66 (L): H 8.383 8.383 8.576 -0.193 RESID 67 (F): N 123.162 123.162 119.205 3.957 RESID 67 (F): HA 4.624 4.624 5.461 -0.837 RESID 67 (F): CB 39.127 39.127 40.751 -1.624 RESID 67 (F): H 8.285 8.285 8.860 -0.575 RESID 68 (P): HA 4.447 4.447 4.509 -0.062 RESID 68 (P): C 175.918 175.918 177.085 -1.167 RESID 68 (P): CA 61.623 61.623 64.071 -2.448 RESID 68 (P): CB 32.221 32.221 32.331 -0.110 RESID 69 (L): N 121.360 121.360 118.599 2.761 RESID 69 (L): HA 4.194 4.194 4.373 -0.179 RESID 69 (L): CA 55.251 55.251 56.022 -0.771 RESID 69 (L): CB 40.677 40.677 42.350 -1.673 RESID 69 (L): H 8.300 8.300 8.337 -0.037 RESID 70 (K): N 123.012 123.012 118.802 4.210 RESID 70 (K): CA 55.700 55.700 56.184 -0.484 RESID 70 (K): CB 29.720 29.720 33.203 -3.483 RESID 70 (K): H 8.156 8.156 7.989 0.167 RESID 71 (R): N 125.250 125.250 121.190 4.060 RESID 71 (R): C 179.581 179.581 176.625 2.956 RESID 71 (R): CA 57.218 57.218 56.431 0.787 RESID 71 (R): H 8.279 8.279 8.799 -0.520 RESID 72 (D): N 119.355 119.355 120.370 -1.015 RESID 72 (D): HA 4.746 4.746 4.528 0.218 RESID 72 (D): C 177.124 177.124 177.145 -0.021 RESID 72 (D): CA 55.673 55.673 55.840 -0.167 RESID 72 (D): CB 40.047 40.047 40.417 -0.370 RESID 72 (D): H 8.182 8.182 8.315 -0.133 RESID 73 (F): N 122.846 122.846 121.826 1.020 RESID 73 (F): HA 4.130 4.130 4.103 0.027 RESID 73 (F): C 176.729 176.729 176.791 -0.062 RESID 73 (F): CA 63.022 63.022 62.199 0.823 RESID 73 (F): CB 40.204 40.204 39.207 0.997 RESID 73 (F): H 8.197 8.197 8.368 -0.171 RESID 74 (E): N 118.652 118.652 118.616 0.036 RESID 74 (E): HA 3.844 3.844 3.884 -0.040 RESID 74 (E): C 179.310 179.310 178.702 0.608 RESID 74 (E): CA 60.651 60.651 59.718 0.933 RESID 74 (E): CB 28.649 28.649 29.362 -0.713 RESID 74 (E): H 9.098 9.098 9.090 0.008 RESID 75 (K): N 117.836 117.836 119.392 -1.556 RESID 75 (K): HA 4.079 4.079 4.087 -0.008 RESID 75 (K): C 179.312 179.312 179.332 -0.020 RESID 75 (K): CA 59.280 59.280 59.412 -0.132 RESID 75 (K): CB 32.343 32.343 32.228 0.115 RESID 75 (K): H 8.078 8.078 7.746 0.332 RESID 76 (T): N 118.581 118.581 117.549 1.032 RESID 76 (T): HA 4.168 4.168 4.144 0.024 RESID 76 (T): C 175.873 175.873 176.782 -0.909 RESID 76 (T): CA 67.009 67.009 66.927 0.082 RESID 76 (T): CB 68.404 68.404 68.573 -0.169 RESID 76 (T): H 8.031 8.031 8.415 -0.384 RESID 77 (V): N 122.994 122.994 121.676 1.318 RESID 77 (V): HA 3.392 3.392 3.541 -0.149 RESID 77 (V): C 177.137 177.137 177.581 -0.444 RESID 77 (V): CA 67.455 67.455 66.875 0.580 RESID 77 (V): CB 31.573 31.573 31.249 0.324 RESID 77 (V): H 7.999 7.999 8.114 -0.115 RESID 78 (V): N 117.994 117.994 118.912 -0.918 RESID 78 (V): HA 3.548 3.548 3.495 0.053 RESID 78 (V): C 177.830 177.830 177.519 0.311 RESID 78 (V): CA 67.274 67.274 66.408 0.866 RESID 78 (V): CB 31.743 31.743 31.291 0.452 RESID 78 (V): H 7.745 7.745 7.979 -0.234 RESID 79 (A): N 120.460 120.460 121.197 -0.737 RESID 79 (A): HA 4.180 4.180 4.071 0.109 RESID 79 (A): C 176.512 176.512 179.141 -2.629 RESID 79 (A): CA 55.101 55.101 54.923 0.178 RESID 79 (A): CB 18.170 18.170 18.110 0.060 RESID 79 (A): H 7.844 7.844 8.412 -0.568 RESID 80 (A): N 119.351 119.351 120.584 -1.233 RESID 80 (A): HA 2.996 2.996 3.695 -0.699 RESID 80 (A): C 180.805 180.805 179.442 1.363 RESID 80 (A): CA 54.657 54.657 54.880 -0.223 RESID 80 (A): CB 19.358 19.358 18.474 0.884 RESID 80 (A): H 8.178 8.178 7.986 0.192 RESID 81 (L): N 123.041 123.041 119.477 3.564 RESID 81 (L): HA 3.864 3.864 4.010 -0.146 RESID 81 (L): C 179.526 179.526 179.074 0.452 RESID 81 (L): CA 58.885 58.885 57.743 1.142 RESID 81 (L): CB 42.551 42.551 41.607 0.944 RESID 81 (L): H 8.469 8.469 7.258 1.211 RESID 82 (I): N 119.350 119.350 118.387 0.963 RESID 82 (I): HA 3.827 3.827 3.576 0.251 RESID 82 (I): C 179.375 179.375 178.179 1.196 RESID 82 (I): CA 64.579 64.579 65.357 -0.778 RESID 82 (I): CB 38.614 38.614 37.695 0.919 RESID 82 (I): H 7.988 7.988 7.264 0.724 RESID 83 (Q): N 118.033 118.033 118.395 -0.362 RESID 83 (Q): HA 4.193 4.193 3.932 0.261 RESID 83 (Q): C 179.932 179.932 178.621 1.311 RESID 83 (Q): CA 59.163 59.163 58.782 0.381 RESID 83 (Q): CB 28.694 28.694 28.036 0.658 RESID 83 (Q): H 8.665 8.665 8.152 0.513 RESID 84 (T): N 118.583 118.583 115.333 3.250 RESID 84 (T): HA 3.813 3.813 4.062 -0.249 RESID 84 (T): C 175.824 175.824 176.234 -0.410 RESID 84 (T): CA 68.515 68.515 67.516 0.999 RESID 84 (T): CB 67.514 67.514 68.811 -1.297 RESID 84 (T): H 8.355 8.355 8.194 0.161 RESID 85 (E): N 121.547 121.547 120.816 0.731 RESID 85 (E): HA 4.173 4.173 4.151 0.022 RESID 85 (E): C 178.637 178.637 178.602 0.035 RESID 85 (E): CA 60.376 60.376 59.148 1.228 RESID 85 (E): CB 29.212 29.212 28.999 0.213 RESID 85 (E): H 7.846 7.846 7.795 0.051 RESID 86 (E): N 118.203 118.203 119.350 -1.147 RESID 86 (E): HA 4.104 4.104 4.045 0.059 RESID 86 (E): C 179.080 179.080 178.849 0.231 RESID 86 (E): CA 59.684 59.684 58.930 0.754 RESID 86 (E): CB 29.558 29.558 29.069 0.489 RESID 86 (E): H 8.154 8.154 8.503 -0.349 RESID 87 (A): N 121.242 121.242 121.635 -0.393 RESID 87 (A): HA 4.176 4.176 4.125 0.051 RESID 87 (A): C 181.299 181.299 179.083 2.216 RESID 87 (A): CA 55.216 55.216 54.860 0.356 RESID 87 (A): CB 19.233 19.233 18.654 0.579 RESID 87 (A): H 8.181 8.181 7.474 0.707 RESID 88 (L): N 119.086 119.086 117.210 1.876 RESID 88 (L): HA 3.997 3.997 4.064 -0.067 RESID 88 (L): C 179.526 179.526 178.774 0.752 RESID 88 (L): CA 57.548 57.548 56.298 1.250 RESID 88 (L): CB 41.244 41.244 41.330 -0.086 RESID 88 (L): H 8.379 8.379 7.531 0.848 RESID 89 (N): N 119.429 119.429 118.636 0.793 RESID 89 (N): HA 4.567 4.567 4.434 0.133 RESID 89 (N): C 177.117 177.117 176.276 0.841 RESID 89 (N): CA 56.004 56.004 56.441 -0.437 RESID 89 (N): CB 38.349 38.349 38.207 0.142 RESID 89 (N): H 8.271 8.271 8.773 -0.502 RESID 90 (R): N 118.735 118.735 117.172 1.563 RESID 90 (R): HA 4.153 4.153 4.349 -0.196 RESID 90 (R): C 177.836 177.836 177.555 0.281 RESID 90 (R): CA 58.574 58.574 57.502 1.072 RESID 90 (R): CB 30.230 30.230 29.866 0.364 RESID 90 (R): H 8.010 8.010 7.588 0.422 RESID 91 (R): N 118.976 118.976 119.007 -0.031 RESID 91 (R): HA 4.209 4.209 4.232 -0.023 RESID 91 (R): C 177.455 177.455 177.814 -0.359 RESID 91 (R): CA 58.026 58.026 58.426 -0.400 RESID 91 (R): CB 30.787 30.787 30.905 -0.118 RESID 91 (R): H 7.833 7.833 7.629 0.204 RESID 92 (Q): N 118.834 118.834 115.173 3.661 RESID 92 (Q): HA 4.257 4.257 4.489 -0.232 RESID 92 (Q): C 177.362 177.362 177.974 -0.612 RESID 92 (Q): CA 57.488 57.488 56.764 0.724 RESID 92 (Q): CB 29.132 29.132 30.456 -1.324 RESID 92 (Q): H 7.988 7.988 8.116 -0.128 RESID 93 (I): N 120.499 120.499 122.684 -2.185 RESID 93 (I): HA 4.016 4.016 3.712 0.304 RESID 93 (I): C 177.002 177.002 176.849 0.153 RESID 93 (I): CA 62.861 62.861 65.368 -2.507 RESID 93 (I): CB 38.568 38.568 37.330 1.238 RESID 93 (I): H 7.976 7.976 7.939 0.036 RESID 94 (N): N 120.172 120.172 118.919 1.253 RESID 94 (N): HA 4.639 4.639 4.274 0.365 RESID 94 (N): C 176.336 176.336 177.633 -1.297 RESID 94 (N): CA 54.317 54.317 56.804 -2.487 RESID 94 (N): CB 38.600 38.600 38.554 0.046 RESID 94 (N): H 8.272 8.272 8.232 0.040 RESID 95 (Q): N 120.288 120.288 117.340 2.948 RESID 95 (Q): HA 4.180 4.180 4.182 -0.002 RESID 95 (Q): C 176.701 176.701 177.081 -0.380 RESID 95 (Q): CA 57.179 57.179 57.965 -0.786 RESID 95 (Q): CB 28.996 28.996 28.788 0.208 RESID 95 (Q): H 8.303 8.303 7.732 0.571 RESID 96 (A): N 123.219 123.219 121.608 1.611 RESID 96 (A): HA 4.261 4.261 4.185 0.076 RESID 96 (A): C 178.429 178.429 179.969 -1.540 RESID 96 (A): CA 53.432 53.432 54.562 -1.130 RESID 96 (A): CB 18.773 18.773 18.757 0.016 RESID 96 (A): H 8.112 8.112 7.407 0.705 RESID 97 (L): N 119.452 119.452 115.975 3.477 RESID 97 (L): HA 4.301 4.301 4.206 0.095 RESID 97 (L): C 177.834 177.834 177.968 -0.134 RESID 97 (L): CA 55.746 55.746 56.914 -1.168 RESID 97 (L): CB 42.290 42.290 41.476 0.814 RESID 97 (L): H 7.932 7.932 8.176 -0.244 RESID 98 (L): N 121.124 121.124 117.991 3.133 RESID 98 (L): HA 4.377 4.377 4.199 0.178 RESID 98 (L): C 177.729 177.729 177.223 0.506 RESID 98 (L): CA 55.426 55.426 55.779 -0.353 RESID 98 (L): CB 42.406 42.406 42.167 0.239 RESID 98 (L): H 7.947 7.947 7.530 0.417 RESID 99 (S): N 115.913 115.913 112.952 2.961 RESID 99 (S): HA 4.525 4.525 4.152 0.373 RESID 99 (S): C 174.980 174.980 174.779 0.201 RESID 99 (S): CA 58.478 58.478 58.716 -0.238 RESID 99 (S): CB 63.839 63.839 62.327 1.512 RESID 99 (S): H 8.238 8.238 7.742 0.496 RESID 100 (T): N 114.610 114.610 113.547 1.063 RESID 100 (T): HA 4.361 4.361 4.252 0.109 RESID 100 (T): C 175.368 175.368 176.147 -0.779 RESID 100 (T): CA 62.195 62.195 63.446 -1.251 RESID 100 (T): CB 69.794 69.794 69.186 0.608 RESID 100 (T): H 8.140 8.140 8.398 -0.258 RESID 101 (G): N 110.650 110.650 108.753 1.897 RESID 101 (G): C 173.935 173.935 174.668 -0.733 RESID 101 (G): CA 45.493 45.493 44.962 0.531 RESID 101 (G): H 8.353 8.353 8.451 -0.098 RESID 102 (D): N 120.512 120.512 120.724 -0.212 RESID 102 (D): HA 4.603 4.603 4.797 -0.194 RESID 102 (D): C 176.419 176.419 176.675 -0.256 RESID 102 (D): CA 54.291 54.291 54.203 0.088 RESID 102 (D): CB 41.277 41.277 42.022 -0.745 RESID 102 (D): H 8.204 8.204 7.889 0.315 RESID 103 (L): N 122.331 122.331 121.717 0.614 RESID 103 (L): HA 4.258 4.258 4.504 -0.246 RESID 103 (L): C 177.394 177.394 176.025 1.369 RESID 103 (L): CA 55.528 55.528 55.956 -0.429 RESID 103 (L): CB 42.228 42.228 42.569 -0.341 RESID 103 (L): H 8.170 8.170 8.325 -0.155 RESID 104 (A): N 123.139 123.139 126.204 -3.065 RESID 104 (A): HA 4.200 4.200 4.596 -0.396 RESID 104 (A): C 177.730 177.730 175.410 2.320 RESID 104 (A): CA 52.774 52.774 51.516 1.258 RESID 104 (A): CB 19.005 19.005 19.506 -0.501 RESID 104 (A): H 8.150 8.150 8.308 -0.158 RESID 105 (H): N 117.105 117.105 117.855 -0.750 RESID 105 (H): HA 4.641 4.641 4.649 -0.008 RESID 105 (H): C 174.414 174.414 174.935 -0.521 RESID 105 (H): CA 55.520 55.520 55.489 0.031 RESID 105 (H): CB 29.278 29.278 30.236 -0.958 RESID 105 (H): H 8.239 8.239 7.998 0.241 RESID 106 (D): N 121.315 121.315 123.264 -1.949 RESID 106 (D): HA 4.603 4.603 4.370 0.233 RESID 106 (D): C 176.370 176.370 176.275 0.095 RESID 106 (D): CA 54.319 54.319 55.004 -0.685 RESID 106 (D): CB 41.414 41.414 40.109 1.305 RESID 106 (D): H 8.298 8.298 8.934 -0.636 RESID 107 (E): N 121.228 121.228 116.955 4.273 RESID 107 (E): HA 4.108 4.108 4.036 0.072 RESID 107 (E): C 176.248 176.248 175.776 0.472 RESID 107 (E): CA 57.192 57.192 57.953 -0.761 RESID 107 (E): CB 30.095 30.095 30.018 0.077 RESID 107 (E): H 8.536 8.536 8.747 -0.211 N HA C CA CB H RESID 3 (E): -0.728 -0.122 1.302 0.202 -0.468 0.246 RESID 4 (V): -3.629 -0.118 0.411 0.336 -1.450 -0.122 RESID 5 (E): 0.444 0.024 -0.069 -0.155 2.257 -0.277 RESID 6 (V): 2.290 0.473 ----- -4.795 1.833 0.287 RESID 7 (P): ----- -0.164 1.027 1.058 -0.458 ----- RESID 8 (G): 2.569 ----- 0.717 0.504 ----- 0.136 RESID 9 (L): 0.522 -0.287 1.112 1.208 0.813 -0.329 RESID 10 (L): 0.106 0.752 0.304 -1.890 1.800 0.603 RESID 11 (T): 5.004 -0.135 -1.044 2.646 -2.086 1.178 RESID 12 (D): 1.713 0.476 0.238 0.226 1.035 0.476 RESID 13 (H): 5.108 0.852 1.553 -2.336 1.180 0.967 RESID 14 (T): 2.807 -0.094 0.418 2.562 -0.737 0.916 RESID 15 (V): -5.320 0.201 0.679 0.657 2.857 0.823 RESID 16 (S): 7.906 -0.590 -1.300 0.976 1.984 1.703 RESID 17 (S): -5.636 -0.169 0.826 0.881 -0.486 -0.003 RESID 18 (I): 5.923 -0.308 0.359 1.962 -0.534 0.342 RESID 19 (G): 3.276 ----- 0.309 -0.412 ----- -0.225 RESID 20 (H): -0.483 0.236 2.086 -0.291 -2.613 0.305 RESID 21 (D): 1.810 0.135 1.000 0.413 -0.356 0.852 RESID 22 (F): 1.394 -0.046 -1.068 0.798 -0.103 -0.170 RESID 23 (Y): -0.461 -0.248 0.179 -0.064 -0.248 1.022 RESID 24 (R): 2.113 -0.177 -1.639 0.087 0.145 0.809 RESID 25 (A): -1.971 -0.002 0.392 0.013 0.783 -0.389 RESID 26 (F): -1.169 -0.375 0.285 0.703 0.926 0.233 RESID 27 (S): -1.373 -0.399 0.348 0.606 0.096 0.431 RESID 28 (D): -2.463 -0.082 0.003 0.276 0.316 0.044 RESID 29 (K): -0.019 0.033 -0.441 -0.096 2.575 -0.502 RESID 30 (W): -0.887 0.113 0.030 -0.654 0.132 0.027 RESID 31 (E): 2.731 0.107 0.071 -0.135 0.183 -0.034 RESID 32 (S): -3.308 -0.442 0.153 -0.003 -1.375 -0.651 RESID 33 (D): 2.728 0.029 -0.327 -0.589 -0.844 -0.202 RESID 34 (Y): 3.738 -0.049 0.633 1.167 -0.038 0.856 RESID 35 (T): 3.880 0.245 0.436 -1.447 0.730 -0.381 RESID 36 (G): 0.396 ----- -2.769 -0.527 ----- -0.793 RESID 37 (N): -1.488 0.281 1.718 0.563 3.294 -0.138 RESID 38 (L): 8.307 -0.643 0.404 2.167 -0.464 0.679 RESID 39 (T): 5.119 -0.130 -0.465 1.411 -1.788 -0.058 RESID 40 (I): 1.809 0.122 -0.610 0.851 -2.938 0.623 RESID 41 (N): 0.762 -0.789 -0.528 0.464 -0.338 0.352 RESID 42 (E): -1.840 0.071 -1.234 -0.406 1.832 -0.472 RESID 43 (R): 5.642 0.207 ----- 0.268 -0.167 0.354 RESID 44 (P): ----- -0.106 0.187 0.840 0.603 ----- RESID 45 (S): -5.472 0.120 -0.192 -0.851 -0.159 -0.442 RESID 46 (A): -1.175 0.162 -0.288 -0.108 -0.357 0.068 RESID 47 (R): 0.763 0.258 -0.803 -1.772 0.983 0.370 RESID 48 (A): 3.553 -0.194 0.944 1.061 -1.731 -0.112 RESID 49 (G): -1.175 ----- 0.706 -1.506 ----- -0.586 RESID 50 (S): -2.247 -0.427 -1.266 0.991 0.529 -0.593 RESID 51 (W): -1.738 0.714 0.255 -0.512 0.056 0.027 RESID 52 (I): 2.192 0.256 0.655 -1.816 0.045 -0.115 RESID 53 (T): -7.371 0.309 0.553 -2.481 0.908 -0.773 RESID 54 (I): -4.736 0.097 2.064 2.253 -2.223 0.016 RESID 55 (T): -4.838 0.343 0.411 -1.063 0.820 0.338 RESID 56 (V): -5.998 -0.275 -0.274 -0.689 1.767 -0.455 RESID 57 (N): -1.383 -0.060 -0.543 -0.872 -0.340 -0.189 RESID 58 (Q): 0.544 -0.295 0.442 1.349 -2.444 0.340 RESID 59 (D): -0.400 -0.174 0.818 0.404 -2.629 0.094 RESID 60 (V): 0.906 -0.259 1.252 0.825 -0.993 0.012 RESID 61 (I): -0.571 -0.043 -0.051 -0.587 -1.196 0.929 RESID 62 (F): -0.931 -0.210 -0.844 0.944 0.093 -0.042 RESID 63 (Q): 2.778 0.297 -0.702 -0.112 -0.086 -0.292 RESID 64 (T): 1.094 -0.087 -2.180 -0.463 -2.662 -0.150 RESID 65 (F): 2.196 -0.135 -0.581 0.032 1.004 -0.223 RESID 66 (L): 1.948 -0.127 -0.659 ----- -0.926 -0.193 RESID 67 (F): 3.957 -0.837 ----- ----- -1.624 -0.575 RESID 68 (P): ----- -0.062 -1.167 -2.448 -0.110 ----- RESID 69 (L): 2.761 -0.179 ----- -0.771 -1.673 -0.037 RESID 70 (K): 4.210 ----- ----- -0.484 -3.483 0.167 RESID 71 (R): 4.060 ----- 2.956 0.787 ----- -0.520 RESID 72 (D): -1.015 0.218 -0.021 -0.167 -0.370 -0.133 RESID 73 (F): 1.020 0.027 -0.062 0.823 0.997 -0.171 RESID 74 (E): 0.036 -0.040 0.608 0.933 -0.713 0.008 RESID 75 (K): -1.556 -0.008 -0.020 -0.132 0.115 0.332 RESID 76 (T): 1.032 0.024 -0.909 0.082 -0.169 -0.384 RESID 77 (V): 1.318 -0.149 -0.444 0.580 0.324 -0.115 RESID 78 (V): -0.918 0.053 0.311 0.866 0.452 -0.234 RESID 79 (A): -0.737 0.109 -2.629 0.178 0.060 -0.568 RESID 80 (A): -1.233 -0.699 1.363 -0.223 0.884 0.192 RESID 81 (L): 3.564 -0.146 0.452 1.142 0.944 1.211 RESID 82 (I): 0.963 0.251 1.196 -0.778 0.919 0.724 RESID 83 (Q): -0.362 0.261 1.311 0.381 0.658 0.513 RESID 84 (T): 3.250 -0.249 -0.410 0.999 -1.297 0.161 RESID 85 (E): 0.731 0.022 0.035 1.228 0.213 0.051 RESID 86 (E): -1.147 0.059 0.231 0.754 0.489 -0.349 RESID 87 (A): -0.393 0.051 2.216 0.356 0.579 0.707 RESID 88 (L): 1.876 -0.067 0.752 1.250 -0.086 0.848 RESID 89 (N): 0.793 0.133 0.841 -0.437 0.142 -0.502 RESID 90 (R): 1.563 -0.196 0.281 1.072 0.364 0.422 RESID 91 (R): -0.031 -0.023 -0.359 -0.400 -0.118 0.204 RESID 92 (Q): 3.661 -0.232 -0.612 0.724 -1.324 -0.128 RESID 93 (I): -2.185 0.304 0.153 -2.507 1.238 0.036 RESID 94 (N): 1.253 0.365 -1.297 -2.487 0.046 0.040 RESID 95 (Q): 2.948 -0.002 -0.380 -0.786 0.208 0.571 RESID 96 (A): 1.611 0.076 -1.540 -1.130 0.016 0.705 RESID 97 (L): 3.477 0.095 -0.134 -1.168 0.814 -0.244 RESID 98 (L): 3.133 0.178 0.506 -0.353 0.239 0.417 RESID 99 (S): 2.961 0.373 0.201 -0.238 1.512 0.496 RESID 100 (T): 1.063 0.109 -0.779 -1.251 0.608 -0.258 RESID 101 (G): 1.897 ----- -0.733 0.531 ----- -0.098 RESID 102 (D): -0.212 -0.194 -0.256 0.088 -0.745 0.315 RESID 103 (L): 0.614 -0.246 1.369 -0.429 -0.341 -0.155 RESID 104 (A): -3.065 -0.396 2.320 1.258 -0.501 -0.158 RESID 105 (H): -0.750 -0.008 -0.521 0.031 -0.958 0.241 RESID 106 (D): -1.949 0.233 0.095 -0.685 1.305 -0.636 RESID 107 (E): 4.273 0.072 0.472 -0.761 0.077 -0.211 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 103 Average Difference: -0.649 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 109 Average Difference: 0.008 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 101 Average Difference: -0.117 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 104 Average Difference: -0.015 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 100 Average Difference: 0.029 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 103 Average Difference: -0.102 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.752 -1.339 RESID 2 (V): HA 4.132 4.132 4.370 -0.238 RESID 2 (V): C 175.957 175.957 175.105 0.852 RESID 2 (V): CA 62.517 62.517 62.482 0.035 RESID 2 (V): CB 32.676 32.676 33.574 -0.898 RESID 2 (V): H 8.453 8.453 8.368 0.085 RESID 3 (E): N 125.255 125.255 126.257 -1.002 RESID 3 (E): HA 4.348 4.348 4.688 -0.340 RESID 3 (E): C 176.154 176.154 174.997 1.157 RESID 3 (E): CA 56.469 56.469 55.791 0.678 RESID 3 (E): CB 30.382 30.382 32.087 -1.705 RESID 3 (E): H 8.587 8.587 8.414 0.173 RESID 4 (V): N 121.132 121.132 122.519 -1.387 RESID 4 (V): HA 4.121 4.121 4.213 -0.092 RESID 4 (V): C 175.762 175.762 175.794 -0.032 RESID 4 (V): CA 62.028 62.028 61.611 0.417 RESID 4 (V): CB 33.056 33.056 34.215 -1.159 RESID 4 (V): H 8.172 8.172 8.093 0.079 RESID 5 (E): N 125.223 125.223 124.773 0.450 RESID 5 (E): HA 4.324 4.324 4.372 -0.048 RESID 5 (E): C 176.006 176.006 176.074 -0.068 RESID 5 (E): CA 56.389 56.389 56.297 0.092 RESID 5 (E): CB 30.419 30.419 27.526 2.893 RESID 5 (E): H 8.472 8.472 8.783 -0.311 RESID 6 (V): N 123.435 123.435 120.974 2.461 RESID 6 (V): HA 4.436 4.436 3.977 0.459 RESID 6 (V): CA 59.746 59.746 64.712 -4.966 RESID 6 (V): CB 32.738 32.738 30.847 1.891 RESID 6 (V): H 8.288 8.288 7.951 0.337 RESID 7 (P): HA 4.436 4.436 4.609 -0.173 RESID 7 (P): C 177.461 177.461 176.463 0.998 RESID 7 (P): CA 63.345 63.345 62.302 1.043 RESID 7 (P): CB 32.304 32.304 32.774 -0.470 RESID 8 (G): N 108.925 108.925 106.423 2.502 RESID 8 (G): C 173.995 173.995 173.302 0.693 RESID 8 (G): CA 45.426 45.426 44.925 0.501 RESID 8 (G): H 8.334 8.334 8.218 0.116 RESID 9 (L): N 121.559 121.559 121.129 0.430 RESID 9 (L): HA 4.459 4.459 4.748 -0.289 RESID 9 (L): C 176.870 176.870 175.751 1.119 RESID 9 (L): CA 55.621 55.621 54.412 1.209 RESID 9 (L): CB 43.048 43.048 42.221 0.827 RESID 9 (L): H 8.150 8.150 8.495 -0.345 RESID 10 (L): N 122.690 122.690 122.550 0.140 RESID 10 (L): HA 5.161 5.161 4.408 0.753 RESID 10 (L): C 177.427 177.427 177.127 0.300 RESID 10 (L): CA 53.862 53.862 55.742 -1.880 RESID 10 (L): CB 43.648 43.648 41.881 1.767 RESID 10 (L): H 8.348 8.348 7.737 0.611 RESID 11 (T): N 124.118 124.118 119.025 5.093 RESID 11 (T): HA 4.295 4.295 4.425 -0.130 RESID 11 (T): C 172.853 172.853 173.884 -1.031 RESID 11 (T): CA 63.577 63.577 60.899 2.678 RESID 11 (T): CB 69.325 69.325 71.448 -2.123 RESID 11 (T): H 9.186 9.186 8.011 1.175 RESID 12 (D): N 127.226 127.226 125.395 1.831 RESID 12 (D): HA 4.297 4.297 3.781 0.516 RESID 12 (D): C 176.060 176.060 175.846 0.214 RESID 12 (D): CA 53.779 53.779 53.545 0.234 RESID 12 (D): CB 39.044 39.044 37.979 1.065 RESID 12 (D): H 8.880 8.880 8.395 0.485 RESID 13 (H): N 127.146 127.146 121.990 5.156 RESID 13 (H): HA 5.308 5.308 4.490 0.818 RESID 13 (H): C 175.365 175.365 173.869 1.496 RESID 13 (H): CA 53.158 53.158 55.514 -2.356 RESID 13 (H): CB 28.954 28.954 27.790 1.164 RESID 13 (H): H 8.867 8.867 7.915 0.952 RESID 14 (T): N 112.885 112.885 110.174 2.711 RESID 14 (T): HA 4.522 4.522 4.645 -0.123 RESID 14 (T): C 174.626 174.626 174.342 0.284 RESID 14 (T): CA 63.245 63.245 60.655 2.590 RESID 14 (T): CB 70.178 70.178 70.952 -0.774 RESID 14 (T): H 8.583 8.583 7.717 0.866 RESID 15 (V): N 113.207 113.207 119.955 -6.748 RESID 15 (V): HA 4.645 4.645 4.537 0.108 RESID 15 (V): C 175.216 175.216 174.579 0.637 RESID 15 (V): CA 62.263 62.263 61.479 0.784 RESID 15 (V): CB 35.380 35.380 32.548 2.832 RESID 15 (V): H 9.104 9.104 8.638 0.466 RESID 16 (S): N 122.970 122.970 115.886 7.084 RESID 16 (S): HA 4.196 4.196 4.763 -0.567 RESID 16 (S): C 174.515 174.515 175.831 -1.316 RESID 16 (S): CA 57.126 57.126 55.846 1.280 RESID 16 (S): CB 67.073 67.073 65.351 1.722 RESID 16 (S): H 9.340 9.340 7.526 1.814 RESID 17 (S): N 116.643 116.643 122.124 -5.481 RESID 17 (S): HA 4.157 4.157 4.336 -0.179 RESID 17 (S): C 176.576 176.576 175.832 0.744 RESID 17 (S): CA 62.451 62.451 61.046 1.405 RESID 17 (S): CB 62.539 62.539 62.989 -0.450 RESID 17 (S): H 8.926 8.926 8.857 0.069 RESID 18 (I): N 120.198 120.198 115.479 4.719 RESID 18 (I): HA 4.071 4.071 4.433 -0.362 RESID 18 (I): C 177.925 177.925 177.736 0.189 RESID 18 (I): CA 64.381 64.381 62.362 2.019 RESID 18 (I): CB 37.580 37.580 38.112 -0.532 RESID 18 (I): H 7.848 7.848 7.483 0.365 RESID 19 (G): N 111.905 111.905 108.658 3.247 RESID 19 (G): C 176.153 176.153 176.148 0.005 RESID 19 (G): CA 46.840 46.840 47.231 -0.391 RESID 19 (G): H 7.921 7.921 8.223 -0.302 RESID 20 (H): N 120.808 120.808 121.227 -0.419 RESID 20 (H): HA 4.762 4.762 4.550 0.212 RESID 20 (H): C 178.606 178.606 177.071 1.535 RESID 20 (H): CA 57.858 57.858 59.321 -1.463 RESID 20 (H): CB 27.715 27.715 30.173 -2.458 RESID 20 (H): H 8.842 8.842 8.499 0.343 RESID 21 (D): N 121.572 121.572 119.572 2.000 RESID 21 (D): HA 4.534 4.534 4.449 0.085 RESID 21 (D): C 179.630 179.630 178.621 1.009 RESID 21 (D): CA 57.505 57.505 57.087 0.418 RESID 21 (D): CB 39.765 39.765 40.274 -0.509 RESID 21 (D): H 8.592 8.592 7.739 0.853 RESID 22 (F): N 123.889 123.889 122.575 1.314 RESID 22 (F): HA 4.095 4.095 4.121 -0.026 RESID 22 (F): C 175.647 175.647 176.691 -1.044 RESID 22 (F): CA 62.928 62.928 62.178 0.750 RESID 22 (F): CB 39.147 39.147 39.339 -0.192 RESID 22 (F): H 8.790 8.790 8.971 -0.181 RESID 23 (Y): N 119.855 119.855 120.103 -0.248 RESID 23 (Y): HA 3.781 3.781 3.970 -0.189 RESID 23 (Y): C 177.585 177.585 177.321 0.264 RESID 23 (Y): CA 62.973 62.973 62.927 0.046 RESID 23 (Y): CB 38.379 38.379 38.487 -0.108 RESID 23 (Y): H 9.008 9.008 7.932 1.076 RESID 24 (R): N 120.673 120.673 118.387 2.286 RESID 24 (R): HA 3.718 3.718 3.820 -0.102 RESID 24 (R): C 177.149 177.149 178.717 -1.568 RESID 24 (R): CA 59.360 59.360 59.160 0.200 RESID 24 (R): CB 30.434 30.434 30.252 0.182 RESID 24 (R): H 8.576 8.576 7.598 0.978 RESID 25 (A): N 120.718 120.718 122.760 -2.042 RESID 25 (A): HA 4.111 4.111 4.099 0.012 RESID 25 (A): C 179.502 179.502 179.145 0.357 RESID 25 (A): CA 54.810 54.810 54.811 -0.001 RESID 25 (A): CB 19.390 19.390 18.577 0.813 RESID 25 (A): H 8.080 8.080 8.440 -0.360 RESID 26 (F): N 118.193 118.193 119.280 -1.087 RESID 26 (F): HA 3.498 3.498 3.866 -0.368 RESID 26 (F): C 177.120 177.120 176.808 0.312 RESID 26 (F): CA 61.297 61.297 60.558 0.739 RESID 26 (F): CB 39.907 39.907 38.984 0.923 RESID 26 (F): H 8.467 8.467 8.206 0.261 RESID 27 (S): N 112.572 112.572 113.952 -1.380 RESID 27 (S): HA 3.845 3.845 4.233 -0.388 RESID 27 (S): C 176.828 176.828 176.492 0.336 RESID 27 (S): CA 61.656 61.656 61.033 0.622 RESID 27 (S): CB 62.952 62.952 62.853 0.099 RESID 27 (S): H 8.477 8.477 7.990 0.487 RESID 28 (D): N 119.022 119.022 121.490 -2.468 RESID 28 (D): HA 4.424 4.424 4.497 -0.073 RESID 28 (D): C 177.325 177.325 177.325 0.000 RESID 28 (D): CA 56.657 56.657 56.389 0.268 RESID 28 (D): CB 41.274 41.274 40.950 0.324 RESID 28 (D): H 8.019 8.019 8.048 -0.029 RESID 29 (K): N 115.330 115.330 115.354 -0.024 RESID 29 (K): HA 4.359 4.359 4.323 0.036 RESID 29 (K): C 175.910 175.910 176.347 -0.437 RESID 29 (K): CA 55.164 55.164 55.261 -0.097 RESID 29 (K): CB 35.310 35.310 32.735 2.575 RESID 29 (K): H 6.910 6.910 7.494 -0.584 RESID 30 (W): N 122.847 122.847 123.753 -0.906 RESID 30 (W): HA 4.177 4.177 4.070 0.107 RESID 30 (W): C 175.188 175.188 175.156 0.032 RESID 30 (W): CA 58.041 58.041 58.692 -0.651 RESID 30 (W): CB 29.920 29.920 29.765 0.155 RESID 30 (W): H 7.638 7.638 7.599 0.039 RESID 31 (E): N 128.182 128.182 126.019 2.163 RESID 31 (E): HA 4.159 4.159 4.046 0.113 RESID 31 (E): C 173.960 173.960 173.944 0.016 RESID 31 (E): CA 55.114 55.114 55.334 -0.220 RESID 31 (E): CB 31.083 31.083 31.115 -0.032 RESID 31 (E): H 7.426 7.426 7.444 -0.018 RESID 32 (S): N 115.672 115.672 119.989 -4.317 RESID 32 (S): HA 4.100 4.100 4.548 -0.448 RESID 32 (S): C 173.864 173.864 173.775 0.089 RESID 32 (S): CA 57.344 57.344 57.504 -0.160 RESID 32 (S): CB 64.220 64.220 65.492 -1.272 RESID 32 (S): H 7.276 7.276 8.054 -0.778 RESID 33 (D): N 123.759 123.759 120.654 3.105 RESID 33 (D): HA 4.623 4.623 4.661 -0.038 RESID 33 (D): C 176.175 176.175 176.392 -0.217 RESID 33 (D): CA 54.129 54.129 54.328 -0.199 RESID 33 (D): CB 40.610 40.610 41.444 -0.834 RESID 33 (D): H 8.429 8.429 8.613 -0.184 RESID 34 (Y): N 122.283 122.283 117.828 4.455 RESID 34 (Y): HA 4.574 4.574 4.681 -0.107 RESID 34 (Y): C 177.025 177.025 175.769 1.256 RESID 34 (Y): CA 58.817 58.817 57.460 1.357 RESID 34 (Y): CB 39.134 39.134 38.989 0.145 RESID 34 (Y): H 8.649 8.649 7.685 0.964 RESID 35 (T): N 116.852 116.852 112.408 4.444 RESID 35 (T): HA 4.311 4.311 4.156 0.155 RESID 35 (T): C 174.704 174.704 174.145 0.559 RESID 35 (T): CA 61.364 61.364 63.080 -1.716 RESID 35 (T): CB 69.454 69.454 68.766 0.688 RESID 35 (T): H 8.067 8.067 8.435 -0.368 RESID 36 (G): N 107.698 107.698 107.454 0.244 RESID 36 (G): C 171.455 171.455 174.212 -2.757 RESID 36 (G): CA 44.518 44.518 45.073 -0.555 RESID 36 (G): H 5.732 5.732 6.618 -0.886 RESID 37 (N): N 117.424 117.424 118.922 -1.498 RESID 37 (N): HA 4.985 4.985 4.722 0.263 RESID 37 (N): C 175.393 175.393 173.682 1.711 RESID 37 (N): CA 53.833 53.833 53.270 0.563 RESID 37 (N): CB 40.513 40.513 37.263 3.250 RESID 37 (N): H 8.346 8.346 8.503 -0.157 RESID 38 (L): N 126.809 126.809 118.568 8.241 RESID 38 (L): HA 4.998 4.998 5.643 -0.645 RESID 38 (L): C 175.770 175.770 175.354 0.416 RESID 38 (L): CA 55.014 55.014 52.839 2.175 RESID 38 (L): CB 45.066 45.066 45.551 -0.485 RESID 38 (L): H 8.469 8.469 7.771 0.698 RESID 39 (T): N 119.369 119.369 114.239 5.130 RESID 39 (T): HA 4.799 4.799 4.920 -0.120 RESID 39 (T): C 172.224 172.224 172.693 -0.469 RESID 39 (T): CA 61.958 61.958 60.537 1.421 RESID 39 (T): CB 70.327 70.327 72.120 -1.793 RESID 39 (T): H 8.849 8.849 8.894 -0.045 RESID 40 (I): N 125.490 125.490 123.867 1.623 RESID 40 (I): HA 4.520 4.520 4.359 0.161 RESID 40 (I): C 173.125 173.125 173.734 -0.609 RESID 40 (I): CA 61.181 61.181 60.368 0.812 RESID 40 (I): CB 37.450 37.450 40.142 -2.692 RESID 40 (I): H 8.562 8.562 7.935 0.627 RESID 41 (N): N 124.656 124.656 124.076 0.580 RESID 41 (N): HA 4.900 4.900 5.697 -0.797 RESID 41 (N): C 173.445 173.445 174.030 -0.585 RESID 41 (N): CA 52.079 52.079 51.576 0.503 RESID 41 (N): CB 42.116 42.116 42.391 -0.275 RESID 41 (N): H 9.173 9.173 8.798 0.375 RESID 42 (E): N 120.095 120.095 121.301 -1.206 RESID 42 (E): HA 5.385 5.385 5.314 0.071 RESID 42 (E): C 173.971 173.971 175.374 -1.403 RESID 42 (E): CA 54.130 54.130 54.714 -0.584 RESID 42 (E): CB 35.457 35.457 33.255 2.202 RESID 42 (E): H 7.741 7.741 8.232 -0.491 RESID 43 (R): N 127.178 127.178 121.574 5.604 RESID 43 (R): HA 5.033 5.033 4.782 0.251 RESID 43 (R): CA 52.695 52.695 52.274 0.421 RESID 43 (R): CB 32.488 32.488 32.055 0.433 RESID 43 (R): H 9.039 9.039 8.709 0.331 RESID 44 (P): HA 4.727 4.727 4.604 0.123 RESID 44 (P): C 176.335 176.335 176.178 0.157 RESID 44 (P): CA 63.342 63.342 62.784 0.558 RESID 44 (P): CB 32.674 32.674 32.256 0.418 RESID 45 (S): N 117.089 117.089 122.587 -5.498 RESID 45 (S): HA 4.837 4.837 4.719 0.118 RESID 45 (S): C 174.334 174.334 174.605 -0.271 RESID 45 (S): CA 56.688 56.688 57.592 -0.904 RESID 45 (S): CB 64.628 64.628 64.317 0.311 RESID 45 (S): H 8.497 8.497 8.909 -0.412 RESID 46 (A): N 126.901 126.901 128.013 -1.112 RESID 46 (A): HA 4.222 4.222 4.097 0.125 RESID 46 (A): C 178.171 178.171 178.618 -0.447 RESID 46 (A): CA 54.088 54.088 54.511 -0.423 RESID 46 (A): CB 18.592 18.592 18.717 -0.125 RESID 46 (A): H 8.780 8.780 8.765 0.015 RESID 47 (R): N 117.860 117.860 118.526 -0.666 RESID 47 (R): HA 4.410 4.410 4.186 0.224 RESID 47 (R): C 175.674 175.674 176.823 -1.149 RESID 47 (R): CA 56.252 56.252 57.449 -1.197 RESID 47 (R): CB 30.586 30.586 29.899 0.687 RESID 47 (R): H 8.381 8.381 8.310 0.071 RESID 48 (A): N 121.099 121.099 117.939 3.160 RESID 48 (A): HA 4.419 4.419 4.717 -0.298 RESID 48 (A): C 176.874 176.874 176.536 0.338 RESID 48 (A): CA 53.268 53.268 52.185 1.083 RESID 48 (A): CB 19.781 19.781 21.166 -1.385 RESID 48 (A): H 8.012 8.012 8.207 -0.195 RESID 49 (G): N 106.126 106.126 107.196 -1.070 RESID 49 (G): C 172.803 172.803 172.092 0.711 RESID 49 (G): CA 44.490 44.490 45.947 -1.456 RESID 49 (G): H 7.946 7.946 8.514 -0.568 RESID 50 (S): N 113.972 113.972 116.175 -2.203 RESID 50 (S): HA 4.736 4.736 5.123 -0.387 RESID 50 (S): C 171.367 171.367 172.597 -1.230 RESID 50 (S): CA 57.165 57.165 56.195 0.970 RESID 50 (S): CB 66.797 66.797 66.261 0.536 RESID 50 (S): H 7.631 7.631 8.200 -0.569 RESID 51 (W): N 121.787 121.787 123.462 -1.675 RESID 51 (W): HA 4.856 4.856 4.178 0.677 RESID 51 (W): C 176.055 176.055 175.833 0.222 RESID 51 (W): CA 56.793 56.793 57.278 -0.485 RESID 51 (W): CB 30.534 30.534 30.479 0.055 RESID 51 (W): H 8.588 8.588 8.597 -0.009 RESID 52 (I): N 126.898 126.898 124.790 2.108 RESID 52 (I): HA 5.071 5.071 4.815 0.256 RESID 52 (I): C 175.754 175.754 175.118 0.636 RESID 52 (I): CA 56.733 56.733 58.549 -1.816 RESID 52 (I): CB 38.355 38.355 38.256 0.099 RESID 52 (I): H 8.963 8.963 9.087 -0.124 RESID 53 (T): N 116.271 116.271 123.680 -7.409 RESID 53 (T): HA 5.095 5.095 4.787 0.308 RESID 53 (T): C 173.382 173.382 172.853 0.529 RESID 53 (T): CA 59.290 59.290 61.778 -2.488 RESID 53 (T): CB 71.819 71.819 70.858 0.961 RESID 53 (T): H 8.371 8.371 9.146 -0.775 RESID 54 (I): N 124.947 124.947 129.728 -4.781 RESID 54 (I): HA 5.183 5.183 5.076 0.107 RESID 54 (I): C 175.952 175.952 173.892 2.060 RESID 54 (I): CA 60.594 60.594 58.355 2.239 RESID 54 (I): CB 38.617 38.617 40.817 -2.200 RESID 54 (I): H 9.056 9.056 9.046 0.010 RESID 55 (T): N 118.298 118.298 123.085 -4.787 RESID 55 (T): HA 5.458 5.458 5.118 0.340 RESID 55 (T): C 173.980 173.980 173.564 0.416 RESID 55 (T): CA 58.717 58.717 59.763 -1.046 RESID 55 (T): CB 71.839 71.839 71.065 0.774 RESID 55 (T): H 9.250 9.250 8.901 0.349 RESID 56 (V): N 120.047 120.047 125.939 -5.892 RESID 56 (V): HA 4.420 4.420 4.719 -0.299 RESID 56 (V): C 176.226 176.226 176.518 -0.292 RESID 56 (V): CA 61.041 61.041 61.669 -0.627 RESID 56 (V): CB 33.761 33.761 31.953 1.808 RESID 56 (V): H 8.435 8.435 8.810 -0.375 RESID 57 (N): N 125.479 125.479 126.836 -1.357 RESID 57 (N): HA 4.195 4.195 4.265 -0.070 RESID 57 (N): C 175.026 175.026 175.572 -0.546 RESID 57 (N): CA 55.696 55.696 56.574 -0.878 RESID 57 (N): CB 36.999 36.999 37.340 -0.341 RESID 57 (N): H 9.199 9.199 9.368 -0.169 RESID 58 (Q): N 116.897 116.897 116.339 0.558 RESID 58 (Q): HA 4.186 4.186 4.485 -0.299 RESID 58 (Q): C 175.237 175.237 174.779 0.458 RESID 58 (Q): CA 56.839 56.839 55.501 1.338 RESID 58 (Q): CB 28.583 28.583 31.068 -2.485 RESID 58 (Q): H 8.576 8.576 8.250 0.326 RESID 59 (D): N 122.465 122.465 122.833 -0.368 RESID 59 (D): HA 4.716 4.716 4.892 -0.176 RESID 59 (D): C 175.302 175.302 174.487 0.815 RESID 59 (D): CA 54.133 54.133 53.730 0.403 RESID 59 (D): CB 41.453 41.453 44.123 -2.670 RESID 59 (D): H 8.343 8.343 8.226 0.117 RESID 60 (V): N 124.577 124.577 123.547 1.030 RESID 60 (V): HA 3.877 3.877 4.133 -0.256 RESID 60 (V): C 176.802 176.802 175.546 1.256 RESID 60 (V): CA 63.781 63.781 62.961 0.820 RESID 60 (V): CB 31.734 31.734 32.715 -0.982 RESID 60 (V): H 8.754 8.754 8.724 0.030 RESID 61 (I): N 123.852 123.852 124.356 -0.504 RESID 61 (I): HA 4.519 4.519 4.563 -0.044 RESID 61 (I): C 175.073 175.073 175.131 -0.058 RESID 61 (I): CA 60.599 60.599 61.238 -0.639 RESID 61 (I): CB 38.970 38.970 40.190 -1.220 RESID 61 (I): H 8.984 8.984 8.094 0.890 RESID 62 (F): N 119.927 119.927 121.028 -1.101 RESID 62 (F): HA 4.646 4.646 4.866 -0.220 RESID 62 (F): C 171.958 171.958 172.760 -0.802 RESID 62 (F): CA 58.371 58.371 57.121 1.250 RESID 62 (F): CB 42.810 42.810 42.779 0.031 RESID 62 (F): H 7.557 7.557 7.603 -0.046 RESID 63 (Q): N 125.524 125.524 122.773 2.751 RESID 63 (Q): HA 5.109 5.109 4.825 0.284 RESID 63 (Q): C 172.837 172.837 173.563 -0.726 RESID 63 (Q): CA 53.762 53.762 53.885 -0.123 RESID 63 (Q): CB 32.680 32.680 32.783 -0.103 RESID 63 (Q): H 7.389 7.389 7.694 -0.305 RESID 64 (T): N 115.981 115.981 114.947 1.034 RESID 64 (T): HA 4.428 4.428 4.536 -0.108 RESID 64 (T): C 169.980 169.980 172.159 -2.179 RESID 64 (T): CA 60.555 60.555 61.029 -0.474 RESID 64 (T): CB 69.083 69.083 71.827 -2.744 RESID 64 (T): H 8.588 8.588 8.736 -0.148 RESID 65 (F): N 125.997 125.997 123.829 2.168 RESID 65 (F): HA 4.414 4.414 4.568 -0.154 RESID 65 (F): C 173.940 173.940 174.523 -0.583 RESID 65 (F): CA 57.250 57.250 57.265 -0.015 RESID 65 (F): CB 40.713 40.713 40.096 0.617 RESID 65 (F): H 8.054 8.054 8.308 -0.254 RESID 66 (L): N 127.935 127.935 125.930 2.005 RESID 66 (L): HA 4.452 4.452 4.632 -0.180 RESID 66 (L): C 174.502 174.502 175.217 -0.715 RESID 66 (L): CB 43.609 43.609 44.571 -0.962 RESID 66 (L): H 8.383 8.383 8.589 -0.206 RESID 67 (F): N 123.162 123.162 119.309 3.853 RESID 67 (F): HA 4.624 4.624 5.461 -0.837 RESID 67 (F): CB 39.127 39.127 40.724 -1.597 RESID 67 (F): H 8.285 8.285 8.903 -0.618 RESID 68 (P): HA 4.447 4.447 4.520 -0.073 RESID 68 (P): C 175.918 175.918 177.050 -1.132 RESID 68 (P): CA 61.623 61.623 63.925 -2.302 RESID 68 (P): CB 32.221 32.221 32.251 -0.030 RESID 69 (L): N 121.360 121.360 118.848 2.512 RESID 69 (L): HA 4.194 4.194 4.384 -0.190 RESID 69 (L): CA 55.251 55.251 55.521 -0.270 RESID 69 (L): CB 40.677 40.677 41.693 -1.016 RESID 69 (L): H 8.300 8.300 8.448 -0.148 RESID 70 (K): N 123.012 123.012 119.354 3.658 RESID 70 (K): CA 55.700 55.700 56.037 -0.337 RESID 70 (K): CB 29.720 29.720 33.225 -3.505 RESID 70 (K): H 8.156 8.156 7.789 0.367 RESID 71 (R): N 125.250 125.250 121.054 4.196 RESID 71 (R): C 179.581 179.581 176.742 2.839 RESID 71 (R): CA 57.218 57.218 56.575 0.643 RESID 71 (R): H 8.279 8.279 8.809 -0.530 RESID 72 (D): N 119.355 119.355 120.295 -0.940 RESID 72 (D): HA 4.746 4.746 4.513 0.233 RESID 72 (D): C 177.124 177.124 177.167 -0.043 RESID 72 (D): CA 55.673 55.673 55.814 -0.141 RESID 72 (D): CB 40.047 40.047 40.412 -0.365 RESID 72 (D): H 8.182 8.182 8.302 -0.120 RESID 73 (F): N 122.846 122.846 121.838 1.008 RESID 73 (F): HA 4.130 4.130 4.106 0.024 RESID 73 (F): C 176.729 176.729 176.801 -0.072 RESID 73 (F): CA 63.022 63.022 62.195 0.827 RESID 73 (F): CB 40.204 40.204 39.209 0.995 RESID 73 (F): H 8.197 8.197 8.337 -0.140 RESID 74 (E): N 118.652 118.652 118.594 0.058 RESID 74 (E): HA 3.844 3.844 3.881 -0.037 RESID 74 (E): C 179.310 179.310 178.710 0.600 RESID 74 (E): CA 60.651 60.651 59.720 0.931 RESID 74 (E): CB 28.649 28.649 29.363 -0.714 RESID 74 (E): H 9.098 9.098 9.084 0.014 RESID 75 (K): N 117.836 117.836 119.404 -1.568 RESID 75 (K): HA 4.079 4.079 4.086 -0.007 RESID 75 (K): C 179.312 179.312 179.330 -0.018 RESID 75 (K): CA 59.280 59.280 59.413 -0.133 RESID 75 (K): CB 32.343 32.343 32.227 0.115 RESID 75 (K): H 8.078 8.078 7.751 0.327 RESID 76 (T): N 118.581 118.581 117.577 1.004 RESID 76 (T): HA 4.168 4.168 4.142 0.026 RESID 76 (T): C 175.873 175.873 176.781 -0.908 RESID 76 (T): CA 67.009 67.009 66.932 0.077 RESID 76 (T): CB 68.404 68.404 68.571 -0.167 RESID 76 (T): H 8.031 8.031 8.332 -0.301 RESID 77 (V): N 122.994 122.994 121.704 1.290 RESID 77 (V): HA 3.392 3.392 3.530 -0.138 RESID 77 (V): C 177.137 177.137 177.575 -0.438 RESID 77 (V): CA 67.455 67.455 66.884 0.571 RESID 77 (V): CB 31.573 31.573 31.240 0.333 RESID 77 (V): H 7.999 7.999 8.127 -0.128 RESID 78 (V): N 117.994 117.994 118.913 -0.919 RESID 78 (V): HA 3.548 3.548 3.491 0.057 RESID 78 (V): C 177.830 177.830 177.528 0.302 RESID 78 (V): CA 67.274 67.274 66.427 0.847 RESID 78 (V): CB 31.743 31.743 31.284 0.459 RESID 78 (V): H 7.745 7.745 7.982 -0.237 RESID 79 (A): N 120.460 120.460 121.207 -0.747 RESID 79 (A): HA 4.180 4.180 4.066 0.114 RESID 79 (A): C 176.512 176.512 179.139 -2.627 RESID 79 (A): CA 55.101 55.101 54.932 0.169 RESID 79 (A): CB 18.170 18.170 18.102 0.068 RESID 79 (A): H 7.844 7.844 8.432 -0.588 RESID 80 (A): N 119.351 119.351 120.549 -1.198 RESID 80 (A): HA 2.996 2.996 3.696 -0.700 RESID 80 (A): C 180.805 180.805 179.431 1.374 RESID 80 (A): CA 54.657 54.657 54.867 -0.210 RESID 80 (A): CB 19.358 19.358 18.472 0.886 RESID 80 (A): H 8.178 8.178 8.002 0.176 RESID 81 (L): N 123.041 123.041 119.503 3.538 RESID 81 (L): HA 3.864 3.864 4.003 -0.139 RESID 81 (L): C 179.526 179.526 179.064 0.462 RESID 81 (L): CA 58.885 58.885 57.740 1.145 RESID 81 (L): CB 42.551 42.551 41.606 0.945 RESID 81 (L): H 8.469 8.469 7.259 1.210 RESID 82 (I): N 119.350 119.350 118.440 0.910 RESID 82 (I): HA 3.827 3.827 3.566 0.261 RESID 82 (I): C 179.375 179.375 178.183 1.192 RESID 82 (I): CA 64.579 64.579 65.392 -0.813 RESID 82 (I): CB 38.614 38.614 37.683 0.931 RESID 82 (I): H 7.988 7.988 7.262 0.726 RESID 83 (Q): N 118.033 118.033 118.386 -0.353 RESID 83 (Q): HA 4.193 4.193 3.919 0.274 RESID 83 (Q): C 179.932 179.932 178.611 1.321 RESID 83 (Q): CA 59.163 59.163 58.787 0.376 RESID 83 (Q): CB 28.694 28.694 28.032 0.662 RESID 83 (Q): H 8.665 8.665 8.177 0.488 RESID 84 (T): N 118.583 118.583 115.293 3.290 RESID 84 (T): HA 3.813 3.813 4.040 -0.227 RESID 84 (T): C 175.824 175.824 176.240 -0.416 RESID 84 (T): CA 68.515 68.515 67.602 0.913 RESID 84 (T): CB 67.514 67.514 68.785 -1.271 RESID 84 (T): H 8.355 8.355 8.212 0.143 RESID 85 (E): N 121.547 121.547 120.779 0.768 RESID 85 (E): HA 4.173 4.173 4.127 0.046 RESID 85 (E): C 178.637 178.637 178.588 0.049 RESID 85 (E): CA 60.376 60.376 59.145 1.231 RESID 85 (E): CB 29.212 29.212 28.986 0.226 RESID 85 (E): H 7.846 7.846 7.806 0.040 RESID 86 (E): N 118.203 118.203 119.324 -1.121 RESID 86 (E): HA 4.104 4.104 4.019 0.085 RESID 86 (E): C 179.080 179.080 178.820 0.260 RESID 86 (E): CA 59.684 59.684 58.880 0.803 RESID 86 (E): CB 29.558 29.558 29.056 0.502 RESID 86 (E): H 8.154 8.154 8.494 -0.340 RESID 87 (A): N 121.242 121.242 121.600 -0.358 RESID 87 (A): HA 4.176 4.176 4.106 0.070 RESID 87 (A): C 181.299 181.299 179.269 2.030 RESID 87 (A): CA 55.216 55.216 54.744 0.472 RESID 87 (A): CB 19.233 19.233 18.623 0.610 RESID 87 (A): H 8.181 8.181 7.459 0.722 RESID 88 (L): N 119.086 119.086 117.608 1.478 RESID 88 (L): HA 3.997 3.997 4.077 -0.080 RESID 88 (L): C 179.526 179.526 178.278 1.248 RESID 88 (L): CA 57.548 57.548 56.045 1.503 RESID 88 (L): CB 41.244 41.244 41.380 -0.136 RESID 88 (L): H 8.379 8.379 7.479 0.900 RESID 89 (N): N 119.429 119.429 118.675 0.754 RESID 89 (N): HA 4.567 4.567 4.447 0.120 RESID 89 (N): C 177.117 177.117 176.220 0.897 RESID 89 (N): CA 56.004 56.004 56.326 -0.322 RESID 89 (N): CB 38.349 38.349 38.236 0.112 RESID 89 (N): H 8.271 8.271 8.712 -0.441 RESID 90 (R): N 118.735 118.735 114.579 4.156 RESID 90 (R): HA 4.153 4.153 4.383 -0.230 RESID 90 (R): C 177.836 177.836 176.402 1.434 RESID 90 (R): CA 58.574 58.574 55.836 2.738 RESID 90 (R): CB 30.230 30.230 29.824 0.406 RESID 90 (R): H 8.010 8.010 7.532 0.478 RESID 91 (R): N 118.976 118.976 118.834 0.142 RESID 91 (R): HA 4.209 4.209 4.229 -0.020 RESID 91 (R): C 177.455 177.455 177.565 -0.110 RESID 91 (R): CA 58.026 58.026 58.069 -0.043 RESID 91 (R): CB 30.787 30.787 31.208 -0.421 RESID 91 (R): H 7.833 7.833 7.580 0.253 RESID 92 (Q): N 118.834 118.834 113.923 4.911 RESID 92 (Q): HA 4.257 4.257 4.468 -0.211 RESID 92 (Q): C 177.362 177.362 177.723 -0.361 RESID 92 (Q): CA 57.488 57.488 57.355 0.133 RESID 92 (Q): CB 29.132 29.132 30.543 -1.411 RESID 92 (Q): H 7.988 7.988 8.235 -0.247 RESID 93 (I): N 120.499 120.499 122.263 -1.764 RESID 93 (I): HA 4.016 4.016 3.725 0.291 RESID 93 (I): C 177.002 177.002 177.088 -0.086 RESID 93 (I): CA 62.861 62.861 65.188 -2.327 RESID 93 (I): CB 38.568 38.568 37.394 1.174 RESID 93 (I): H 7.976 7.976 7.961 0.015 RESID 94 (N): N 120.172 120.172 119.195 0.977 RESID 94 (N): HA 4.639 4.639 4.325 0.314 RESID 94 (N): C 176.336 176.336 177.727 -1.391 RESID 94 (N): CA 54.317 54.317 57.104 -2.787 RESID 94 (N): CB 38.600 38.600 38.362 0.238 RESID 94 (N): H 8.272 8.272 8.056 0.216 RESID 95 (Q): N 120.288 120.288 117.580 2.708 RESID 95 (Q): HA 4.180 4.180 4.097 0.083 RESID 95 (Q): C 176.701 176.701 177.628 -0.927 RESID 95 (Q): CA 57.179 57.179 58.538 -1.359 RESID 95 (Q): CB 28.996 28.996 28.599 0.397 RESID 95 (Q): H 8.303 8.303 8.002 0.301 RESID 96 (A): N 123.219 123.219 121.974 1.245 RESID 96 (A): HA 4.261 4.261 4.237 0.024 RESID 96 (A): C 178.429 178.429 179.056 -0.627 RESID 96 (A): CA 53.432 53.432 54.366 -0.934 RESID 96 (A): CB 18.773 18.773 18.954 -0.181 RESID 96 (A): H 8.112 8.112 7.518 0.594 RESID 97 (L): N 119.452 119.452 116.821 2.631 RESID 97 (L): HA 4.301 4.301 4.264 0.037 RESID 97 (L): C 177.834 177.834 178.840 -1.006 RESID 97 (L): CA 55.746 55.746 57.161 -1.415 RESID 97 (L): CB 42.290 42.290 41.864 0.426 RESID 97 (L): H 7.932 7.932 7.958 -0.026 RESID 98 (L): N 121.124 121.124 119.392 1.732 RESID 98 (L): HA 4.377 4.377 4.130 0.247 RESID 98 (L): C 177.729 177.729 177.946 -0.217 RESID 98 (L): CA 55.426 55.426 57.183 -1.757 RESID 98 (L): CB 42.406 42.406 42.450 -0.044 RESID 98 (L): H 7.947 7.947 8.033 -0.086 RESID 99 (S): N 115.913 115.913 109.664 6.249 RESID 99 (S): HA 4.525 4.525 4.479 0.046 RESID 99 (S): C 174.980 174.980 173.723 1.257 RESID 99 (S): CA 58.478 58.478 58.168 0.310 RESID 99 (S): CB 63.839 63.839 64.239 -0.400 RESID 99 (S): H 8.238 8.238 7.874 0.364 RESID 100 (T): N 114.610 114.610 116.169 -1.559 RESID 100 (T): HA 4.361 4.361 4.447 -0.086 RESID 100 (T): C 175.368 175.368 174.354 1.014 RESID 100 (T): CA 62.195 62.195 63.133 -0.938 RESID 100 (T): CB 69.794 69.794 70.115 -0.321 RESID 100 (T): H 8.140 8.140 8.718 -0.578 RESID 101 (G): N 110.650 110.650 117.384 -6.734 RESID 101 (G): C 173.935 173.935 174.712 -0.777 RESID 101 (G): CA 45.493 45.493 45.671 -0.178 RESID 101 (G): H 8.353 8.353 8.519 -0.166 RESID 102 (D): N 120.512 120.512 119.639 0.873 RESID 102 (D): HA 4.603 4.603 4.563 0.040 RESID 102 (D): C 176.419 176.419 176.525 -0.106 RESID 102 (D): CA 54.291 54.291 55.440 -1.149 RESID 102 (D): CB 41.277 41.277 41.624 -0.347 RESID 102 (D): H 8.204 8.204 7.534 0.670 RESID 103 (L): N 122.331 122.331 117.188 5.143 RESID 103 (L): HA 4.258 4.258 4.034 0.224 RESID 103 (L): C 177.394 177.394 176.111 1.283 RESID 103 (L): CA 55.528 55.528 55.473 0.055 RESID 103 (L): CB 42.228 42.228 42.594 -0.366 RESID 103 (L): H 8.170 8.170 7.894 0.276 RESID 104 (A): N 123.139 123.139 118.655 4.484 RESID 104 (A): HA 4.200 4.200 4.595 -0.395 RESID 104 (A): C 177.730 177.730 176.211 1.519 RESID 104 (A): CA 52.774 52.774 51.340 1.434 RESID 104 (A): CB 19.005 19.005 19.578 -0.573 RESID 104 (A): H 8.150 8.150 7.792 0.358 RESID 105 (H): N 117.105 117.105 118.844 -1.739 RESID 105 (H): HA 4.641 4.641 4.717 -0.076 RESID 105 (H): C 174.414 174.414 175.423 -1.009 RESID 105 (H): CA 55.520 55.520 55.436 0.084 RESID 105 (H): CB 29.278 29.278 29.604 -0.326 RESID 105 (H): H 8.239 8.239 7.831 0.408 RESID 106 (D): N 121.315 121.315 122.669 -1.354 RESID 106 (D): HA 4.603 4.603 4.445 0.158 RESID 106 (D): C 176.370 176.370 176.239 0.131 RESID 106 (D): CA 54.319 54.319 55.295 -0.976 RESID 106 (D): CB 41.414 41.414 39.286 2.128 RESID 106 (D): H 8.298 8.298 9.002 -0.704 RESID 107 (E): N 121.228 121.228 117.691 3.537 RESID 107 (E): HA 4.108 4.108 4.052 0.056 RESID 107 (E): C 176.248 176.248 175.773 0.475 RESID 107 (E): CA 57.192 57.192 57.976 -0.784 RESID 107 (E): CB 30.095 30.095 30.148 -0.053 RESID 107 (E): H 8.536 8.536 8.564 -0.028 N HA C CA CB H RESID 3 (E): -1.002 -0.340 1.157 0.678 -1.705 0.173 RESID 4 (V): -1.387 -0.092 -0.032 0.417 -1.159 0.079 RESID 5 (E): 0.450 -0.048 -0.068 0.092 2.893 -0.311 RESID 6 (V): 2.461 0.459 ----- -4.966 1.891 0.337 RESID 7 (P): ----- -0.173 0.998 1.043 -0.470 ----- RESID 8 (G): 2.502 ----- 0.693 0.501 ----- 0.116 RESID 9 (L): 0.430 -0.289 1.119 1.209 0.827 -0.345 RESID 10 (L): 0.140 0.753 0.300 -1.880 1.767 0.611 RESID 11 (T): 5.093 -0.130 -1.031 2.678 -2.123 1.175 RESID 12 (D): 1.831 0.516 0.214 0.234 1.065 0.485 RESID 13 (H): 5.156 0.818 1.496 -2.356 1.164 0.952 RESID 14 (T): 2.711 -0.123 0.284 2.590 -0.774 0.866 RESID 15 (V): -6.748 0.108 0.637 0.784 2.832 0.466 RESID 16 (S): 7.084 -0.567 -1.316 1.280 1.722 1.814 RESID 17 (S): -5.481 -0.179 0.744 1.405 -0.450 0.069 RESID 18 (I): 4.719 -0.362 0.189 2.019 -0.532 0.365 RESID 19 (G): 3.247 ----- 0.005 -0.391 ----- -0.302 RESID 20 (H): -0.419 0.212 1.535 -1.463 -2.458 0.343 RESID 21 (D): 2.000 0.085 1.009 0.418 -0.509 0.853 RESID 22 (F): 1.314 -0.026 -1.044 0.750 -0.192 -0.181 RESID 23 (Y): -0.248 -0.189 0.264 0.046 -0.108 1.076 RESID 24 (R): 2.286 -0.102 -1.568 0.200 0.182 0.978 RESID 25 (A): -2.042 0.012 0.357 -0.001 0.813 -0.360 RESID 26 (F): -1.087 -0.368 0.312 0.739 0.923 0.261 RESID 27 (S): -1.380 -0.388 0.336 0.622 0.099 0.487 RESID 28 (D): -2.468 -0.073 0.000 0.268 0.324 -0.029 RESID 29 (K): -0.024 0.036 -0.437 -0.097 2.575 -0.584 RESID 30 (W): -0.906 0.107 0.032 -0.651 0.155 0.039 RESID 31 (E): 2.163 0.113 0.016 -0.220 -0.032 -0.018 RESID 32 (S): -4.317 -0.448 0.089 -0.160 -1.272 -0.778 RESID 33 (D): 3.105 -0.038 -0.217 -0.199 -0.834 -0.184 RESID 34 (Y): 4.455 -0.107 1.256 1.357 0.145 0.964 RESID 35 (T): 4.444 0.155 0.559 -1.716 0.688 -0.368 RESID 36 (G): 0.244 ----- -2.757 -0.555 ----- -0.886 RESID 37 (N): -1.498 0.263 1.711 0.563 3.250 -0.157 RESID 38 (L): 8.241 -0.645 0.416 2.175 -0.485 0.698 RESID 39 (T): 5.130 -0.120 -0.469 1.421 -1.793 -0.045 RESID 40 (I): 1.623 0.161 -0.609 0.812 -2.692 0.627 RESID 41 (N): 0.580 -0.797 -0.585 0.503 -0.275 0.375 RESID 42 (E): -1.206 0.071 -1.403 -0.584 2.202 -0.491 RESID 43 (R): 5.604 0.251 ----- 0.421 0.433 0.331 RESID 44 (P): ----- 0.123 0.157 0.558 0.418 ----- RESID 45 (S): -5.498 0.118 -0.271 -0.904 0.311 -0.412 RESID 46 (A): -1.112 0.125 -0.447 -0.423 -0.125 0.015 RESID 47 (R): -0.666 0.224 -1.149 -1.197 0.687 0.071 RESID 48 (A): 3.160 -0.298 0.338 1.083 -1.385 -0.195 RESID 49 (G): -1.070 ----- 0.711 -1.456 ----- -0.568 RESID 50 (S): -2.203 -0.387 -1.230 0.970 0.536 -0.569 RESID 51 (W): -1.675 0.677 0.222 -0.485 0.055 -0.009 RESID 52 (I): 2.108 0.256 0.636 -1.816 0.099 -0.124 RESID 53 (T): -7.409 0.308 0.529 -2.488 0.961 -0.775 RESID 54 (I): -4.781 0.107 2.060 2.239 -2.200 0.010 RESID 55 (T): -4.787 0.340 0.416 -1.046 0.774 0.349 RESID 56 (V): -5.892 -0.299 -0.292 -0.627 1.808 -0.375 RESID 57 (N): -1.357 -0.070 -0.546 -0.878 -0.341 -0.169 RESID 58 (Q): 0.558 -0.299 0.458 1.338 -2.485 0.326 RESID 59 (D): -0.368 -0.176 0.815 0.403 -2.670 0.117 RESID 60 (V): 1.030 -0.256 1.256 0.820 -0.982 0.030 RESID 61 (I): -0.504 -0.044 -0.058 -0.639 -1.220 0.890 RESID 62 (F): -1.101 -0.220 -0.802 1.250 0.031 -0.046 RESID 63 (Q): 2.751 0.284 -0.726 -0.123 -0.103 -0.305 RESID 64 (T): 1.034 -0.108 -2.179 -0.474 -2.744 -0.148 RESID 65 (F): 2.168 -0.154 -0.583 -0.015 0.617 -0.254 RESID 66 (L): 2.005 -0.180 -0.715 ----- -0.962 -0.206 RESID 67 (F): 3.853 -0.837 ----- ----- -1.597 -0.618 RESID 68 (P): ----- -0.073 -1.132 -2.302 -0.030 ----- RESID 69 (L): 2.512 -0.190 ----- -0.270 -1.016 -0.148 RESID 70 (K): 3.658 ----- ----- -0.337 -3.505 0.367 RESID 71 (R): 4.196 ----- 2.839 0.643 ----- -0.530 RESID 72 (D): -0.940 0.233 -0.043 -0.141 -0.365 -0.120 RESID 73 (F): 1.008 0.024 -0.072 0.827 0.995 -0.140 RESID 74 (E): 0.058 -0.037 0.600 0.931 -0.714 0.014 RESID 75 (K): -1.568 -0.007 -0.018 -0.133 0.115 0.327 RESID 76 (T): 1.004 0.026 -0.908 0.077 -0.167 -0.301 RESID 77 (V): 1.290 -0.138 -0.438 0.571 0.333 -0.128 RESID 78 (V): -0.919 0.057 0.302 0.847 0.459 -0.237 RESID 79 (A): -0.747 0.114 -2.627 0.169 0.068 -0.588 RESID 80 (A): -1.198 -0.700 1.374 -0.210 0.886 0.176 RESID 81 (L): 3.538 -0.139 0.462 1.145 0.945 1.210 RESID 82 (I): 0.910 0.261 1.192 -0.813 0.931 0.726 RESID 83 (Q): -0.353 0.274 1.321 0.376 0.662 0.488 RESID 84 (T): 3.290 -0.227 -0.416 0.913 -1.271 0.143 RESID 85 (E): 0.768 0.046 0.049 1.231 0.226 0.040 RESID 86 (E): -1.121 0.085 0.260 0.803 0.502 -0.340 RESID 87 (A): -0.358 0.070 2.030 0.472 0.610 0.722 RESID 88 (L): 1.478 -0.080 1.248 1.503 -0.136 0.900 RESID 89 (N): 0.754 0.120 0.897 -0.322 0.112 -0.441 RESID 90 (R): 4.156 -0.230 1.434 2.738 0.406 0.478 RESID 91 (R): 0.142 -0.020 -0.110 -0.043 -0.421 0.253 RESID 92 (Q): 4.911 -0.211 -0.361 0.133 -1.411 -0.247 RESID 93 (I): -1.764 0.291 -0.086 -2.327 1.174 0.015 RESID 94 (N): 0.977 0.314 -1.391 -2.787 0.238 0.216 RESID 95 (Q): 2.708 0.083 -0.927 -1.359 0.397 0.301 RESID 96 (A): 1.245 0.024 -0.627 -0.934 -0.181 0.594 RESID 97 (L): 2.631 0.037 -1.006 -1.415 0.426 -0.026 RESID 98 (L): 1.732 0.247 -0.217 -1.757 -0.044 -0.086 RESID 99 (S): 6.249 0.046 1.257 0.310 -0.400 0.364 RESID 100 (T): -1.559 -0.086 1.014 -0.938 -0.321 -0.578 RESID 101 (G): -6.734 ----- -0.777 -0.178 ----- -0.166 RESID 102 (D): 0.873 0.040 -0.106 -1.149 -0.347 0.670 RESID 103 (L): 5.143 0.224 1.283 0.055 -0.366 0.276 RESID 104 (A): 4.484 -0.395 1.519 1.434 -0.573 0.358 RESID 105 (H): -1.739 -0.076 -1.009 0.084 -0.326 0.408 RESID 106 (D): -1.354 0.158 0.131 -0.976 2.128 -0.704 RESID 107 (E): 3.537 0.056 0.475 -0.784 -0.053 -0.028 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 103 Average Difference: -0.666 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 109 Average Difference: 0.010 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 101 Average Difference: -0.110 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 104 Average Difference: -0.021 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 100 Average Difference: 0.034 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 103 Average Difference: -0.105 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 118.114 1.299 RESID 2 (V): HA 4.132 4.132 4.985 -0.853 RESID 2 (V): C 175.957 175.957 175.419 0.538 RESID 2 (V): CA 62.517 62.517 61.609 0.908 RESID 2 (V): CB 32.676 32.676 34.145 -1.470 RESID 2 (V): H 8.453 8.453 9.136 -0.683 RESID 3 (E): N 125.255 125.255 122.935 2.320 RESID 3 (E): HA 4.348 4.348 5.112 -0.764 RESID 3 (E): C 176.154 176.154 174.631 1.523 RESID 3 (E): CA 56.469 56.469 55.233 1.236 RESID 3 (E): CB 30.382 30.382 32.645 -2.263 RESID 3 (E): H 8.587 8.587 8.620 -0.033 RESID 4 (V): N 121.132 121.132 120.497 0.635 RESID 4 (V): HA 4.121 4.121 4.192 -0.071 RESID 4 (V): C 175.762 175.762 175.399 0.363 RESID 4 (V): CA 62.028 62.028 61.338 0.690 RESID 4 (V): CB 33.056 33.056 34.793 -1.737 RESID 4 (V): H 8.172 8.172 8.346 -0.174 RESID 5 (E): N 125.223 125.223 124.758 0.465 RESID 5 (E): HA 4.324 4.324 4.193 0.131 RESID 5 (E): C 176.006 176.006 175.903 0.103 RESID 5 (E): CA 56.389 56.389 56.745 -0.355 RESID 5 (E): CB 30.419 30.419 27.683 2.736 RESID 5 (E): H 8.472 8.472 8.780 -0.308 RESID 6 (V): N 123.435 123.435 121.295 2.140 RESID 6 (V): HA 4.436 4.436 3.910 0.526 RESID 6 (V): CA 59.746 59.746 64.845 -5.099 RESID 6 (V): CB 32.738 32.738 30.493 2.245 RESID 6 (V): H 8.288 8.288 8.155 0.133 RESID 7 (P): HA 4.436 4.436 4.600 -0.164 RESID 7 (P): C 177.461 177.461 176.478 0.983 RESID 7 (P): CA 63.345 63.345 62.319 1.026 RESID 7 (P): CB 32.304 32.304 32.809 -0.505 RESID 8 (G): N 108.925 108.925 106.448 2.477 RESID 8 (G): C 173.995 173.995 173.313 0.682 RESID 8 (G): CA 45.426 45.426 44.895 0.531 RESID 8 (G): H 8.334 8.334 8.216 0.118 RESID 9 (L): N 121.559 121.559 121.052 0.507 RESID 9 (L): HA 4.459 4.459 4.750 -0.291 RESID 9 (L): C 176.870 176.870 175.759 1.111 RESID 9 (L): CA 55.621 55.621 54.396 1.225 RESID 9 (L): CB 43.048 43.048 42.230 0.818 RESID 9 (L): H 8.150 8.150 8.486 -0.336 RESID 10 (L): N 122.690 122.690 122.509 0.181 RESID 10 (L): HA 5.161 5.161 4.410 0.751 RESID 10 (L): C 177.427 177.427 177.145 0.282 RESID 10 (L): CA 53.862 53.862 55.754 -1.892 RESID 10 (L): CB 43.648 43.648 41.892 1.756 RESID 10 (L): H 8.348 8.348 7.733 0.615 RESID 11 (T): N 124.118 124.118 119.001 5.117 RESID 11 (T): HA 4.295 4.295 4.428 -0.133 RESID 11 (T): C 172.853 172.853 173.885 -1.032 RESID 11 (T): CA 63.577 63.577 60.913 2.664 RESID 11 (T): CB 69.325 69.325 71.434 -2.109 RESID 11 (T): H 9.186 9.186 8.008 1.178 RESID 12 (D): N 127.226 127.226 125.412 1.814 RESID 12 (D): HA 4.297 4.297 3.770 0.527 RESID 12 (D): C 176.060 176.060 175.826 0.234 RESID 12 (D): CA 53.779 53.779 53.576 0.203 RESID 12 (D): CB 39.044 39.044 37.995 1.049 RESID 12 (D): H 8.880 8.880 8.402 0.478 RESID 13 (H): N 127.146 127.146 122.000 5.146 RESID 13 (H): HA 5.308 5.308 4.492 0.816 RESID 13 (H): C 175.365 175.365 173.858 1.507 RESID 13 (H): CA 53.158 53.158 55.503 -2.345 RESID 13 (H): CB 28.954 28.954 27.802 1.152 RESID 13 (H): H 8.867 8.867 7.907 0.960 RESID 14 (T): N 112.885 112.885 110.111 2.774 RESID 14 (T): HA 4.522 4.522 4.644 -0.122 RESID 14 (T): C 174.626 174.626 174.350 0.276 RESID 14 (T): CA 63.245 63.245 60.654 2.591 RESID 14 (T): CB 70.178 70.178 70.970 -0.792 RESID 14 (T): H 8.583 8.583 7.710 0.873 RESID 15 (V): N 113.207 113.207 120.083 -6.876 RESID 15 (V): HA 4.645 4.645 4.565 0.080 RESID 15 (V): C 175.216 175.216 174.470 0.746 RESID 15 (V): CA 62.263 62.263 61.276 0.987 RESID 15 (V): CB 35.380 35.380 32.788 2.592 RESID 15 (V): H 9.104 9.104 8.353 0.751 RESID 16 (S): N 122.970 122.970 115.036 7.934 RESID 16 (S): HA 4.196 4.196 4.700 -0.504 RESID 16 (S): C 174.515 174.515 175.733 -1.218 RESID 16 (S): CA 57.126 57.126 55.808 1.318 RESID 16 (S): CB 67.073 67.073 65.359 1.714 RESID 16 (S): H 9.340 9.340 7.679 1.661 RESID 17 (S): N 116.643 116.643 122.252 -5.609 RESID 17 (S): HA 4.157 4.157 4.295 -0.138 RESID 17 (S): C 176.576 176.576 175.756 0.820 RESID 17 (S): CA 62.451 62.451 61.561 0.890 RESID 17 (S): CB 62.539 62.539 63.026 -0.487 RESID 17 (S): H 8.926 8.926 8.916 0.010 RESID 18 (I): N 120.198 120.198 114.654 5.544 RESID 18 (I): HA 4.071 4.071 4.358 -0.287 RESID 18 (I): C 177.925 177.925 177.608 0.317 RESID 18 (I): CA 64.381 64.381 62.626 1.755 RESID 18 (I): CB 37.580 37.580 38.222 -0.642 RESID 18 (I): H 7.848 7.848 7.551 0.297 RESID 19 (G): N 111.905 111.905 108.745 3.160 RESID 19 (G): C 176.153 176.153 176.204 -0.051 RESID 19 (G): CA 46.840 46.840 47.243 -0.404 RESID 19 (G): H 7.921 7.921 8.164 -0.243 RESID 20 (H): N 120.808 120.808 121.347 -0.539 RESID 20 (H): HA 4.762 4.762 4.542 0.220 RESID 20 (H): C 178.606 178.606 177.103 1.503 RESID 20 (H): CA 57.858 57.858 59.413 -1.555 RESID 20 (H): CB 27.715 27.715 30.195 -2.479 RESID 20 (H): H 8.842 8.842 8.551 0.291 RESID 21 (D): N 121.572 121.572 119.601 1.971 RESID 21 (D): HA 4.534 4.534 4.461 0.073 RESID 21 (D): C 179.630 179.630 178.607 1.023 RESID 21 (D): CA 57.505 57.505 57.095 0.410 RESID 21 (D): CB 39.765 39.765 40.307 -0.542 RESID 21 (D): H 8.592 8.592 7.727 0.865 RESID 22 (F): N 123.889 123.889 122.618 1.271 RESID 22 (F): HA 4.095 4.095 4.111 -0.016 RESID 22 (F): C 175.647 175.647 176.692 -1.045 RESID 22 (F): CA 62.928 62.928 62.177 0.751 RESID 22 (F): CB 39.147 39.147 39.332 -0.185 RESID 22 (F): H 8.790 8.790 8.987 -0.197 RESID 23 (Y): N 119.855 119.855 120.119 -0.264 RESID 23 (Y): HA 3.781 3.781 3.961 -0.180 RESID 23 (Y): C 177.585 177.585 177.324 0.261 RESID 23 (Y): CA 62.973 62.973 62.944 0.029 RESID 23 (Y): CB 38.379 38.379 38.489 -0.110 RESID 23 (Y): H 9.008 9.008 7.957 1.051 RESID 24 (R): N 120.673 120.673 118.385 2.288 RESID 24 (R): HA 3.718 3.718 3.828 -0.110 RESID 24 (R): C 177.149 177.149 178.719 -1.570 RESID 24 (R): CA 59.360 59.360 59.171 0.189 RESID 24 (R): CB 30.434 30.434 30.261 0.173 RESID 24 (R): H 8.576 8.576 7.606 0.970 RESID 25 (A): N 120.718 120.718 122.749 -2.031 RESID 25 (A): HA 4.111 4.111 4.103 0.008 RESID 25 (A): C 179.502 179.502 179.128 0.374 RESID 25 (A): CA 54.810 54.810 54.796 0.014 RESID 25 (A): CB 19.390 19.390 18.587 0.803 RESID 25 (A): H 8.080 8.080 8.423 -0.343 RESID 26 (F): N 118.193 118.193 119.299 -1.106 RESID 26 (F): HA 3.498 3.498 3.864 -0.366 RESID 26 (F): C 177.120 177.120 176.822 0.298 RESID 26 (F): CA 61.297 61.297 60.564 0.733 RESID 26 (F): CB 39.907 39.907 38.987 0.920 RESID 26 (F): H 8.467 8.467 8.206 0.261 RESID 27 (S): N 112.572 112.572 113.904 -1.332 RESID 27 (S): HA 3.845 3.845 4.235 -0.390 RESID 27 (S): C 176.828 176.828 176.493 0.335 RESID 27 (S): CA 61.656 61.656 61.018 0.638 RESID 27 (S): CB 62.952 62.952 62.864 0.088 RESID 27 (S): H 8.477 8.477 7.998 0.479 RESID 28 (D): N 119.022 119.022 121.515 -2.493 RESID 28 (D): HA 4.424 4.424 4.491 -0.067 RESID 28 (D): C 177.325 177.325 177.332 -0.007 RESID 28 (D): CA 56.657 56.657 56.377 0.280 RESID 28 (D): CB 41.274 41.274 40.929 0.345 RESID 28 (D): H 8.019 8.019 8.037 -0.018 RESID 29 (K): N 115.330 115.330 115.503 -0.173 RESID 29 (K): HA 4.359 4.359 4.408 -0.049 RESID 29 (K): C 175.910 175.910 176.173 -0.263 RESID 29 (K): CA 55.164 55.164 55.037 0.127 RESID 29 (K): CB 35.310 35.310 32.335 2.975 RESID 29 (K): H 6.910 6.910 7.550 -0.640 RESID 30 (W): N 122.847 122.847 123.551 -0.704 RESID 30 (W): HA 4.177 4.177 4.099 0.078 RESID 30 (W): C 175.188 175.188 175.172 0.016 RESID 30 (W): CA 58.041 58.041 58.644 -0.603 RESID 30 (W): CB 29.920 29.920 29.424 0.496 RESID 30 (W): H 7.638 7.638 7.527 0.111 RESID 31 (E): N 128.182 128.182 125.646 2.536 RESID 31 (E): HA 4.159 4.159 4.086 0.073 RESID 31 (E): C 173.960 173.960 173.575 0.385 RESID 31 (E): CA 55.114 55.114 55.115 -0.001 RESID 31 (E): CB 31.083 31.083 31.738 -0.655 RESID 31 (E): H 7.426 7.426 7.531 -0.105 RESID 32 (S): N 115.672 115.672 116.017 -0.345 RESID 32 (S): HA 4.100 4.100 4.610 -0.510 RESID 32 (S): C 173.864 173.864 173.385 0.479 RESID 32 (S): CA 57.344 57.344 57.598 -0.254 RESID 32 (S): CB 64.220 64.220 65.287 -1.067 RESID 32 (S): H 7.276 7.276 7.932 -0.656 RESID 33 (D): N 123.759 123.759 121.522 2.237 RESID 33 (D): HA 4.623 4.623 4.653 -0.030 RESID 33 (D): C 176.175 176.175 176.639 -0.464 RESID 33 (D): CA 54.129 54.129 54.675 -0.546 RESID 33 (D): CB 40.610 40.610 41.290 -0.680 RESID 33 (D): H 8.429 8.429 8.599 -0.170 RESID 34 (Y): N 122.283 122.283 118.585 3.698 RESID 34 (Y): HA 4.574 4.574 4.654 -0.080 RESID 34 (Y): C 177.025 177.025 176.372 0.653 RESID 34 (Y): CA 58.817 58.817 57.425 1.392 RESID 34 (Y): CB 39.134 39.134 39.438 -0.304 RESID 34 (Y): H 8.649 8.649 7.752 0.897 RESID 35 (T): N 116.852 116.852 112.929 3.923 RESID 35 (T): HA 4.311 4.311 4.108 0.203 RESID 35 (T): C 174.704 174.704 174.329 0.375 RESID 35 (T): CA 61.364 61.364 62.824 -1.460 RESID 35 (T): CB 69.454 69.454 68.791 0.663 RESID 35 (T): H 8.067 8.067 8.487 -0.420 RESID 36 (G): N 107.698 107.698 107.470 0.228 RESID 36 (G): C 171.455 171.455 174.194 -2.739 RESID 36 (G): CA 44.518 44.518 45.077 -0.559 RESID 36 (G): H 5.732 5.732 6.558 -0.826 RESID 37 (N): N 117.424 117.424 118.957 -1.533 RESID 37 (N): HA 4.985 4.985 4.722 0.263 RESID 37 (N): C 175.393 175.393 173.687 1.706 RESID 37 (N): CA 53.833 53.833 53.307 0.526 RESID 37 (N): CB 40.513 40.513 37.246 3.267 RESID 37 (N): H 8.346 8.346 8.513 -0.167 RESID 38 (L): N 126.809 126.809 118.553 8.256 RESID 38 (L): HA 4.998 4.998 5.642 -0.644 RESID 38 (L): C 175.770 175.770 175.325 0.445 RESID 38 (L): CA 55.014 55.014 52.838 2.176 RESID 38 (L): CB 45.066 45.066 45.620 -0.554 RESID 38 (L): H 8.469 8.469 7.773 0.696 RESID 39 (T): N 119.369 119.369 114.143 5.226 RESID 39 (T): HA 4.799 4.799 4.923 -0.124 RESID 39 (T): C 172.224 172.224 172.689 -0.465 RESID 39 (T): CA 61.958 61.958 60.543 1.415 RESID 39 (T): CB 70.327 70.327 72.118 -1.791 RESID 39 (T): H 8.849 8.849 8.899 -0.050 RESID 40 (I): N 125.490 125.490 123.775 1.715 RESID 40 (I): HA 4.520 4.520 4.377 0.143 RESID 40 (I): C 173.125 173.125 173.733 -0.608 RESID 40 (I): CA 61.181 61.181 60.351 0.830 RESID 40 (I): CB 37.450 37.450 40.238 -2.788 RESID 40 (I): H 8.562 8.562 7.938 0.624 RESID 41 (N): N 124.656 124.656 124.002 0.654 RESID 41 (N): HA 4.900 4.900 5.701 -0.801 RESID 41 (N): C 173.445 173.445 174.004 -0.559 RESID 41 (N): CA 52.079 52.079 51.592 0.487 RESID 41 (N): CB 42.116 42.116 42.438 -0.322 RESID 41 (N): H 9.173 9.173 8.806 0.367 RESID 42 (E): N 120.095 120.095 121.866 -1.771 RESID 42 (E): HA 5.385 5.385 5.322 0.063 RESID 42 (E): C 173.971 173.971 175.212 -1.241 RESID 42 (E): CA 54.130 54.130 54.565 -0.434 RESID 42 (E): CB 35.457 35.457 33.627 1.830 RESID 42 (E): H 7.741 7.741 8.218 -0.477 RESID 43 (R): N 127.178 127.178 121.621 5.557 RESID 43 (R): HA 5.033 5.033 4.843 0.190 RESID 43 (R): CA 52.695 52.695 52.497 0.198 RESID 43 (R): CB 32.488 32.488 32.625 -0.137 RESID 43 (R): H 9.039 9.039 8.730 0.309 RESID 44 (P): HA 4.727 4.727 4.932 -0.205 RESID 44 (P): C 176.335 176.335 176.140 0.195 RESID 44 (P): CA 63.342 63.342 62.257 1.085 RESID 44 (P): CB 32.674 32.674 32.482 0.192 RESID 45 (S): N 117.089 117.089 119.880 -2.791 RESID 45 (S): HA 4.837 4.837 4.722 0.115 RESID 45 (S): C 174.334 174.334 174.754 -0.420 RESID 45 (S): CA 56.688 56.688 57.786 -1.098 RESID 45 (S): CB 64.628 64.628 65.879 -1.251 RESID 45 (S): H 8.497 8.497 8.953 -0.456 RESID 46 (A): N 126.901 126.901 127.570 -0.669 RESID 46 (A): HA 4.222 4.222 4.160 0.062 RESID 46 (A): C 178.171 178.171 178.584 -0.413 RESID 46 (A): CA 54.088 54.088 54.212 -0.124 RESID 46 (A): CB 18.592 18.592 18.553 0.039 RESID 46 (A): H 8.780 8.780 8.734 0.046 RESID 47 (R): N 117.860 117.860 117.322 0.538 RESID 47 (R): HA 4.410 4.410 4.152 0.258 RESID 47 (R): C 175.674 175.674 176.486 -0.812 RESID 47 (R): CA 56.252 56.252 58.076 -1.824 RESID 47 (R): CB 30.586 30.586 29.593 0.993 RESID 47 (R): H 8.381 8.381 8.059 0.322 RESID 48 (A): N 121.099 121.099 117.486 3.613 RESID 48 (A): HA 4.419 4.419 4.612 -0.193 RESID 48 (A): C 176.874 176.874 175.979 0.895 RESID 48 (A): CA 53.268 53.268 52.278 0.990 RESID 48 (A): CB 19.781 19.781 21.504 -1.723 RESID 48 (A): H 8.012 8.012 7.941 0.071 RESID 49 (G): N 106.126 106.126 107.334 -1.208 RESID 49 (G): C 172.803 172.803 172.040 0.763 RESID 49 (G): CA 44.490 44.490 46.051 -1.561 RESID 49 (G): H 7.946 7.946 8.556 -0.610 RESID 50 (S): N 113.972 113.972 116.113 -2.141 RESID 50 (S): HA 4.736 4.736 5.112 -0.376 RESID 50 (S): C 171.367 171.367 172.526 -1.159 RESID 50 (S): CA 57.165 57.165 56.231 0.934 RESID 50 (S): CB 66.797 66.797 66.222 0.575 RESID 50 (S): H 7.631 7.631 8.093 -0.462 RESID 51 (W): N 121.787 121.787 123.488 -1.701 RESID 51 (W): HA 4.856 4.856 4.191 0.665 RESID 51 (W): C 176.055 176.055 175.831 0.224 RESID 51 (W): CA 56.793 56.793 57.309 -0.517 RESID 51 (W): CB 30.534 30.534 30.484 0.050 RESID 51 (W): H 8.588 8.588 8.502 0.086 RESID 52 (I): N 126.898 126.898 124.820 2.078 RESID 52 (I): HA 5.071 5.071 4.810 0.261 RESID 52 (I): C 175.754 175.754 175.132 0.622 RESID 52 (I): CA 56.733 56.733 58.539 -1.806 RESID 52 (I): CB 38.355 38.355 38.227 0.128 RESID 52 (I): H 8.963 8.963 9.077 -0.114 RESID 53 (T): N 116.271 116.271 123.681 -7.410 RESID 53 (T): HA 5.095 5.095 4.782 0.313 RESID 53 (T): C 173.382 173.382 172.843 0.539 RESID 53 (T): CA 59.290 59.290 61.771 -2.481 RESID 53 (T): CB 71.819 71.819 70.878 0.941 RESID 53 (T): H 8.371 8.371 9.142 -0.771 RESID 54 (I): N 124.947 124.947 129.697 -4.750 RESID 54 (I): HA 5.183 5.183 5.085 0.098 RESID 54 (I): C 175.952 175.952 173.892 2.060 RESID 54 (I): CA 60.594 60.594 58.345 2.249 RESID 54 (I): CB 38.617 38.617 40.833 -2.216 RESID 54 (I): H 9.056 9.056 9.034 0.022 RESID 55 (T): N 118.298 118.298 123.090 -4.792 RESID 55 (T): HA 5.458 5.458 5.118 0.340 RESID 55 (T): C 173.980 173.980 173.563 0.417 RESID 55 (T): CA 58.717 58.717 59.777 -1.060 RESID 55 (T): CB 71.839 71.839 71.064 0.775 RESID 55 (T): H 9.250 9.250 8.905 0.345 RESID 56 (V): N 120.047 120.047 125.993 -5.946 RESID 56 (V): HA 4.420 4.420 4.707 -0.287 RESID 56 (V): C 176.226 176.226 176.523 -0.297 RESID 56 (V): CA 61.041 61.041 61.703 -0.662 RESID 56 (V): CB 33.761 33.761 31.972 1.789 RESID 56 (V): H 8.435 8.435 8.815 -0.379 RESID 57 (N): N 125.479 125.479 126.840 -1.361 RESID 57 (N): HA 4.195 4.195 4.266 -0.071 RESID 57 (N): C 175.026 175.026 175.561 -0.535 RESID 57 (N): CA 55.696 55.696 56.569 -0.873 RESID 57 (N): CB 36.999 36.999 37.346 -0.347 RESID 57 (N): H 9.199 9.199 9.364 -0.165 RESID 58 (Q): N 116.897 116.897 116.274 0.623 RESID 58 (Q): HA 4.186 4.186 4.486 -0.300 RESID 58 (Q): C 175.237 175.237 174.775 0.462 RESID 58 (Q): CA 56.839 56.839 55.498 1.341 RESID 58 (Q): CB 28.583 28.583 31.081 -2.498 RESID 58 (Q): H 8.576 8.576 8.256 0.320 RESID 59 (D): N 122.465 122.465 122.801 -0.336 RESID 59 (D): HA 4.716 4.716 4.897 -0.181 RESID 59 (D): C 175.302 175.302 174.487 0.815 RESID 59 (D): CA 54.133 54.133 53.725 0.408 RESID 59 (D): CB 41.453 41.453 44.154 -2.700 RESID 59 (D): H 8.343 8.343 8.242 0.101 RESID 60 (V): N 124.577 124.577 123.440 1.137 RESID 60 (V): HA 3.877 3.877 4.140 -0.263 RESID 60 (V): C 176.802 176.802 175.625 1.177 RESID 60 (V): CA 63.781 63.781 62.945 0.836 RESID 60 (V): CB 31.734 31.734 32.735 -1.001 RESID 60 (V): H 8.754 8.754 8.721 0.033 RESID 61 (I): N 123.852 123.852 124.315 -0.463 RESID 61 (I): HA 4.519 4.519 4.566 -0.047 RESID 61 (I): C 175.073 175.073 175.101 -0.028 RESID 61 (I): CA 60.599 60.599 61.161 -0.562 RESID 61 (I): CB 38.970 38.970 40.182 -1.212 RESID 61 (I): H 8.984 8.984 8.069 0.915 RESID 62 (F): N 119.927 119.927 120.814 -0.887 RESID 62 (F): HA 4.646 4.646 4.857 -0.211 RESID 62 (F): C 171.958 171.958 172.803 -0.845 RESID 62 (F): CA 58.371 58.371 57.427 0.944 RESID 62 (F): CB 42.810 42.810 42.701 0.109 RESID 62 (F): H 7.557 7.557 7.598 -0.041 RESID 63 (Q): N 125.524 125.524 122.664 2.860 RESID 63 (Q): HA 5.109 5.109 4.804 0.305 RESID 63 (Q): C 172.837 172.837 173.540 -0.703 RESID 63 (Q): CA 53.762 53.762 53.883 -0.121 RESID 63 (Q): CB 32.680 32.680 32.777 -0.097 RESID 63 (Q): H 7.389 7.389 7.693 -0.304 RESID 64 (T): N 115.981 115.981 114.883 1.098 RESID 64 (T): HA 4.428 4.428 4.508 -0.080 RESID 64 (T): C 169.980 169.980 172.108 -2.128 RESID 64 (T): CA 60.555 60.555 61.022 -0.466 RESID 64 (T): CB 69.083 69.083 71.787 -2.704 RESID 64 (T): H 8.588 8.588 8.723 -0.135 RESID 65 (F): N 125.997 125.997 123.652 2.345 RESID 65 (F): HA 4.414 4.414 4.524 -0.110 RESID 65 (F): C 173.940 173.940 173.821 0.119 RESID 65 (F): CA 57.250 57.250 57.353 -0.103 RESID 65 (F): CB 40.713 40.713 40.318 0.395 RESID 65 (F): H 8.054 8.054 8.297 -0.243 RESID 66 (L): N 127.935 127.935 124.019 3.916 RESID 66 (L): HA 4.452 4.452 4.543 -0.091 RESID 66 (L): C 174.502 174.502 174.976 -0.474 RESID 66 (L): CB 43.609 43.609 44.633 -1.024 RESID 66 (L): H 8.383 8.383 8.419 -0.036 RESID 67 (F): N 123.162 123.162 119.751 3.411 RESID 67 (F): HA 4.624 4.624 5.468 -0.844 RESID 67 (F): CB 39.127 39.127 40.591 -1.464 RESID 67 (F): H 8.285 8.285 9.089 -0.804 RESID 68 (P): HA 4.447 4.447 4.493 -0.046 RESID 68 (P): C 175.918 175.918 177.213 -1.295 RESID 68 (P): CA 61.623 61.623 64.062 -2.439 RESID 68 (P): CB 32.221 32.221 32.341 -0.120 RESID 69 (L): N 121.360 121.360 119.001 2.359 RESID 69 (L): HA 4.194 4.194 4.412 -0.218 RESID 69 (L): CA 55.251 55.251 55.458 -0.207 RESID 69 (L): CB 40.677 40.677 42.208 -1.531 RESID 69 (L): H 8.300 8.300 8.257 0.043 RESID 70 (K): N 123.012 123.012 118.484 4.528 RESID 70 (K): CA 55.700 55.700 55.985 -0.285 RESID 70 (K): CB 29.720 29.720 33.348 -3.628 RESID 70 (K): H 8.156 8.156 7.766 0.390 RESID 71 (R): N 125.250 125.250 123.338 1.912 RESID 71 (R): C 179.581 179.581 176.550 3.031 RESID 71 (R): CA 57.218 57.218 57.266 -0.048 RESID 71 (R): H 8.279 8.279 8.838 -0.559 RESID 72 (D): N 119.355 119.355 119.448 -0.093 RESID 72 (D): HA 4.746 4.746 4.595 0.151 RESID 72 (D): C 177.124 177.124 176.712 0.412 RESID 72 (D): CA 55.673 55.673 54.091 1.582 RESID 72 (D): CB 40.047 40.047 39.982 0.065 RESID 72 (D): H 8.182 8.182 8.135 0.047 RESID 73 (F): N 122.846 122.846 121.716 1.130 RESID 73 (F): HA 4.130 4.130 4.123 0.007 RESID 73 (F): C 176.729 176.729 176.700 0.029 RESID 73 (F): CA 63.022 63.022 62.180 0.842 RESID 73 (F): CB 40.204 40.204 39.417 0.787 RESID 73 (F): H 8.197 8.197 7.969 0.228 RESID 74 (E): N 118.652 118.652 118.723 -0.071 RESID 74 (E): HA 3.844 3.844 3.905 -0.061 RESID 74 (E): C 179.310 179.310 178.689 0.621 RESID 74 (E): CA 60.651 60.651 59.736 0.915 RESID 74 (E): CB 28.649 28.649 29.421 -0.772 RESID 74 (E): H 9.098 9.098 8.939 0.159 RESID 75 (K): N 117.836 117.836 119.251 -1.415 RESID 75 (K): HA 4.079 4.079 4.110 -0.031 RESID 75 (K): C 179.312 179.312 179.317 -0.005 RESID 75 (K): CA 59.280 59.280 59.359 -0.079 RESID 75 (K): CB 32.343 32.343 32.200 0.143 RESID 75 (K): H 8.078 8.078 7.651 0.427 RESID 76 (T): N 118.581 118.581 117.813 0.768 RESID 76 (T): HA 4.168 4.168 4.125 0.043 RESID 76 (T): C 175.873 175.873 176.775 -0.902 RESID 76 (T): CA 67.009 67.009 67.007 0.002 RESID 76 (T): CB 68.404 68.404 68.543 -0.139 RESID 76 (T): H 8.031 8.031 8.415 -0.384 RESID 77 (V): N 122.994 122.994 121.578 1.416 RESID 77 (V): HA 3.392 3.392 3.541 -0.149 RESID 77 (V): C 177.137 177.137 177.605 -0.468 RESID 77 (V): CA 67.455 67.455 66.888 0.567 RESID 77 (V): CB 31.573 31.573 31.256 0.317 RESID 77 (V): H 7.999 7.999 8.114 -0.115 RESID 78 (V): N 117.994 117.994 118.899 -0.905 RESID 78 (V): HA 3.548 3.548 3.501 0.047 RESID 78 (V): C 177.830 177.830 177.543 0.287 RESID 78 (V): CA 67.274 67.274 66.397 0.877 RESID 78 (V): CB 31.743 31.743 31.295 0.448 RESID 78 (V): H 7.745 7.745 7.940 -0.195 RESID 79 (A): N 120.460 120.460 121.246 -0.786 RESID 79 (A): HA 4.180 4.180 4.078 0.102 RESID 79 (A): C 176.512 176.512 179.155 -2.643 RESID 79 (A): CA 55.101 55.101 54.913 0.188 RESID 79 (A): CB 18.170 18.170 18.114 0.056 RESID 79 (A): H 7.844 7.844 8.467 -0.623 RESID 80 (A): N 119.351 119.351 120.583 -1.232 RESID 80 (A): HA 2.996 2.996 3.770 -0.774 RESID 80 (A): C 180.805 180.805 179.437 1.368 RESID 80 (A): CA 54.657 54.657 54.911 -0.254 RESID 80 (A): CB 19.358 19.358 18.506 0.852 RESID 80 (A): H 8.178 8.178 8.111 0.067 RESID 81 (L): N 123.041 123.041 119.483 3.558 RESID 81 (L): HA 3.864 3.864 4.024 -0.160 RESID 81 (L): C 179.526 179.526 179.062 0.464 RESID 81 (L): CA 58.885 58.885 57.756 1.129 RESID 81 (L): CB 42.551 42.551 41.609 0.942 RESID 81 (L): H 8.469 8.469 7.280 1.189 RESID 82 (I): N 119.350 119.350 118.736 0.614 RESID 82 (I): HA 3.827 3.827 3.638 0.189 RESID 82 (I): C 179.375 179.375 178.146 1.229 RESID 82 (I): CA 64.579 64.579 65.337 -0.758 RESID 82 (I): CB 38.614 38.614 37.642 0.972 RESID 82 (I): H 7.988 7.988 7.317 0.671 RESID 83 (Q): N 118.033 118.033 118.346 -0.313 RESID 83 (Q): HA 4.193 4.193 3.915 0.278 RESID 83 (Q): C 179.932 179.932 178.616 1.316 RESID 83 (Q): CA 59.163 59.163 58.763 0.400 RESID 83 (Q): CB 28.694 28.694 27.982 0.712 RESID 83 (Q): H 8.665 8.665 8.202 0.463 RESID 84 (T): N 118.583 118.583 115.153 3.430 RESID 84 (T): HA 3.813 3.813 4.051 -0.238 RESID 84 (T): C 175.824 175.824 176.222 -0.398 RESID 84 (T): CA 68.515 68.515 67.569 0.946 RESID 84 (T): CB 67.514 67.514 68.816 -1.302 RESID 84 (T): H 8.355 8.355 8.169 0.186 RESID 85 (E): N 121.547 121.547 120.555 0.992 RESID 85 (E): HA 4.173 4.173 4.089 0.084 RESID 85 (E): C 178.637 178.637 178.485 0.152 RESID 85 (E): CA 60.376 60.376 59.132 1.244 RESID 85 (E): CB 29.212 29.212 28.850 0.362 RESID 85 (E): H 7.846 7.846 7.833 0.013 RESID 86 (E): N 118.203 118.203 119.534 -1.331 RESID 86 (E): HA 4.104 4.104 4.017 0.087 RESID 86 (E): C 179.080 179.080 178.841 0.239 RESID 86 (E): CA 59.684 59.684 59.147 0.537 RESID 86 (E): CB 29.558 29.558 29.127 0.432 RESID 86 (E): H 8.154 8.154 8.535 -0.381 RESID 87 (A): N 121.242 121.242 121.148 0.094 RESID 87 (A): HA 4.176 4.176 4.158 0.018 RESID 87 (A): C 181.299 181.299 179.307 1.992 RESID 87 (A): CA 55.216 55.216 54.725 0.491 RESID 87 (A): CB 19.233 19.233 18.654 0.579 RESID 87 (A): H 8.181 8.181 7.468 0.713 RESID 88 (L): N 119.086 119.086 117.723 1.363 RESID 88 (L): HA 3.997 3.997 4.111 -0.114 RESID 88 (L): C 179.526 179.526 178.212 1.314 RESID 88 (L): CA 57.548 57.548 56.039 1.509 RESID 88 (L): CB 41.244 41.244 41.487 -0.243 RESID 88 (L): H 8.379 8.379 7.444 0.935 RESID 89 (N): N 119.429 119.429 118.357 1.072 RESID 89 (N): HA 4.567 4.567 4.447 0.120 RESID 89 (N): C 177.117 177.117 176.849 0.268 RESID 89 (N): CA 56.004 56.004 56.979 -0.975 RESID 89 (N): CB 38.349 38.349 38.488 -0.139 RESID 89 (N): H 8.271 8.271 8.675 -0.404 RESID 90 (R): N 118.735 118.735 117.429 1.306 RESID 90 (R): HA 4.153 4.153 4.362 -0.209 RESID 90 (R): C 177.836 177.836 177.152 0.684 RESID 90 (R): CA 58.574 58.574 56.841 1.733 RESID 90 (R): CB 30.230 30.230 30.475 -0.245 RESID 90 (R): H 8.010 8.010 7.907 0.103 RESID 91 (R): N 118.976 118.976 118.748 0.228 RESID 91 (R): HA 4.209 4.209 4.233 -0.024 RESID 91 (R): C 177.455 177.455 177.883 -0.428 RESID 91 (R): CA 58.026 58.026 58.604 -0.578 RESID 91 (R): CB 30.787 30.787 31.210 -0.423 RESID 91 (R): H 7.833 7.833 7.667 0.166 RESID 92 (Q): N 118.834 118.834 115.291 3.543 RESID 92 (Q): HA 4.257 4.257 4.506 -0.249 RESID 92 (Q): C 177.362 177.362 177.599 -0.237 RESID 92 (Q): CA 57.488 57.488 56.825 0.663 RESID 92 (Q): CB 29.132 29.132 30.638 -1.506 RESID 92 (Q): H 7.988 7.988 8.171 -0.183 RESID 93 (I): N 120.499 120.499 121.395 -0.896 RESID 93 (I): HA 4.016 4.016 3.800 0.216 RESID 93 (I): C 177.002 177.002 177.127 -0.125 RESID 93 (I): CA 62.861 62.861 64.819 -1.958 RESID 93 (I): CB 38.568 38.568 37.489 1.079 RESID 93 (I): H 7.976 7.976 7.755 0.221 RESID 94 (N): N 120.172 120.172 119.217 0.955 RESID 94 (N): HA 4.639 4.639 4.316 0.323 RESID 94 (N): C 176.336 176.336 177.716 -1.380 RESID 94 (N): CA 54.317 54.317 57.169 -2.852 RESID 94 (N): CB 38.600 38.600 38.434 0.166 RESID 94 (N): H 8.272 8.272 8.109 0.163 RESID 95 (Q): N 120.288 120.288 118.897 1.391 RESID 95 (Q): HA 4.180 4.180 4.119 0.061 RESID 95 (Q): C 176.701 176.701 177.993 -1.292 RESID 95 (Q): CA 57.179 57.179 58.613 -1.434 RESID 95 (Q): CB 28.996 28.996 28.672 0.324 RESID 95 (Q): H 8.303 8.303 7.648 0.655 RESID 96 (A): N 123.219 123.219 122.933 0.286 RESID 96 (A): HA 4.261 4.261 4.128 0.133 RESID 96 (A): C 178.429 178.429 179.749 -1.320 RESID 96 (A): CA 53.432 53.432 55.029 -1.597 RESID 96 (A): CB 18.773 18.773 18.509 0.265 RESID 96 (A): H 8.112 8.112 7.568 0.544 RESID 97 (L): N 119.452 119.452 117.179 2.273 RESID 97 (L): HA 4.301 4.301 4.420 -0.119 RESID 97 (L): C 177.834 177.834 178.827 -0.993 RESID 97 (L): CA 55.746 55.746 57.639 -1.893 RESID 97 (L): CB 42.290 42.290 41.746 0.544 RESID 97 (L): H 7.932 7.932 8.200 -0.268 RESID 98 (L): N 121.124 121.124 119.988 1.136 RESID 98 (L): HA 4.377 4.377 4.326 0.051 RESID 98 (L): C 177.729 177.729 178.732 -1.003 RESID 98 (L): CA 55.426 55.426 57.092 -1.666 RESID 98 (L): CB 42.406 42.406 42.155 0.251 RESID 98 (L): H 7.947 7.947 7.953 -0.006 RESID 99 (S): N 115.913 115.913 113.118 2.795 RESID 99 (S): HA 4.525 4.525 4.299 0.226 RESID 99 (S): C 174.980 174.980 174.840 0.140 RESID 99 (S): CA 58.478 58.478 60.469 -1.991 RESID 99 (S): CB 63.839 63.839 63.634 0.205 RESID 99 (S): H 8.238 8.238 8.129 0.109 RESID 100 (T): N 114.610 114.610 113.639 0.971 RESID 100 (T): HA 4.361 4.361 4.458 -0.097 RESID 100 (T): C 175.368 175.368 173.215 2.153 RESID 100 (T): CA 62.195 62.195 62.693 -0.498 RESID 100 (T): CB 69.794 69.794 69.445 0.349 RESID 100 (T): H 8.140 8.140 7.383 0.757 RESID 101 (G): N 110.650 110.650 117.170 -6.520 RESID 101 (G): C 173.935 173.935 173.925 0.010 RESID 101 (G): CA 45.493 45.493 44.662 0.831 RESID 101 (G): H 8.353 8.353 8.487 -0.134 RESID 102 (D): N 120.512 120.512 119.713 0.799 RESID 102 (D): HA 4.603 4.603 4.600 0.003 RESID 102 (D): C 176.419 176.419 177.315 -0.896 RESID 102 (D): CA 54.291 54.291 54.257 0.034 RESID 102 (D): CB 41.277 41.277 42.004 -0.727 RESID 102 (D): H 8.204 8.204 7.935 0.269 RESID 103 (L): N 122.331 122.331 119.385 2.946 RESID 103 (L): HA 4.258 4.258 4.389 -0.131 RESID 103 (L): C 177.394 177.394 175.654 1.740 RESID 103 (L): CA 55.528 55.528 55.613 -0.085 RESID 103 (L): CB 42.228 42.228 42.768 -0.540 RESID 103 (L): H 8.170 8.170 8.116 0.054 RESID 104 (A): N 123.139 123.139 121.777 1.362 RESID 104 (A): HA 4.200 4.200 4.456 -0.256 RESID 104 (A): C 177.730 177.730 176.172 1.558 RESID 104 (A): CA 52.774 52.774 52.047 0.727 RESID 104 (A): CB 19.005 19.005 19.333 -0.328 RESID 104 (A): H 8.150 8.150 8.674 -0.524 RESID 105 (H): N 117.105 117.105 118.218 -1.113 RESID 105 (H): HA 4.641 4.641 4.564 0.077 RESID 105 (H): C 174.414 174.414 175.223 -0.809 RESID 105 (H): CA 55.520 55.520 57.127 -1.607 RESID 105 (H): CB 29.278 29.278 30.444 -1.166 RESID 105 (H): H 8.239 8.239 7.980 0.259 RESID 106 (D): N 121.315 121.315 121.406 -0.091 RESID 106 (D): HA 4.603 4.603 4.410 0.193 RESID 106 (D): C 176.370 176.370 176.308 0.062 RESID 106 (D): CA 54.319 54.319 53.552 0.767 RESID 106 (D): CB 41.414 41.414 39.270 2.144 RESID 106 (D): H 8.298 8.298 8.831 -0.533 RESID 107 (E): N 121.228 121.228 119.428 1.800 RESID 107 (E): HA 4.108 4.108 4.246 -0.138 RESID 107 (E): C 176.248 176.248 176.555 -0.307 RESID 107 (E): CA 57.192 57.192 57.625 -0.433 RESID 107 (E): CB 30.095 30.095 30.409 -0.314 RESID 107 (E): H 8.536 8.536 7.978 0.558 N HA C CA CB H RESID 3 (E): 2.320 -0.764 1.523 1.236 -2.263 -0.033 RESID 4 (V): 0.635 -0.071 0.363 0.690 -1.737 -0.174 RESID 5 (E): 0.465 0.131 0.103 -0.355 2.736 -0.308 RESID 6 (V): 2.140 0.526 ----- -5.099 2.245 0.133 RESID 7 (P): ----- -0.164 0.983 1.026 -0.505 ----- RESID 8 (G): 2.477 ----- 0.682 0.531 ----- 0.118 RESID 9 (L): 0.507 -0.291 1.111 1.225 0.818 -0.336 RESID 10 (L): 0.181 0.751 0.282 -1.892 1.756 0.615 RESID 11 (T): 5.117 -0.133 -1.032 2.664 -2.109 1.178 RESID 12 (D): 1.814 0.527 0.234 0.203 1.049 0.478 RESID 13 (H): 5.146 0.816 1.507 -2.345 1.152 0.960 RESID 14 (T): 2.774 -0.122 0.276 2.591 -0.792 0.873 RESID 15 (V): -6.876 0.080 0.746 0.987 2.592 0.751 RESID 16 (S): 7.934 -0.504 -1.218 1.318 1.714 1.661 RESID 17 (S): -5.609 -0.138 0.820 0.890 -0.487 0.010 RESID 18 (I): 5.544 -0.287 0.317 1.755 -0.642 0.297 RESID 19 (G): 3.160 ----- -0.051 -0.404 ----- -0.243 RESID 20 (H): -0.539 0.220 1.503 -1.555 -2.479 0.291 RESID 21 (D): 1.971 0.073 1.023 0.410 -0.542 0.865 RESID 22 (F): 1.271 -0.016 -1.045 0.751 -0.185 -0.197 RESID 23 (Y): -0.264 -0.180 0.261 0.029 -0.110 1.051 RESID 24 (R): 2.288 -0.110 -1.570 0.189 0.173 0.970 RESID 25 (A): -2.031 0.008 0.374 0.014 0.803 -0.343 RESID 26 (F): -1.106 -0.366 0.298 0.733 0.920 0.261 RESID 27 (S): -1.332 -0.390 0.335 0.638 0.088 0.479 RESID 28 (D): -2.493 -0.067 -0.007 0.280 0.345 -0.018 RESID 29 (K): -0.173 -0.049 -0.263 0.127 2.975 -0.640 RESID 30 (W): -0.704 0.078 0.016 -0.603 0.496 0.111 RESID 31 (E): 2.536 0.073 0.385 -0.001 -0.655 -0.105 RESID 32 (S): -0.345 -0.510 0.479 -0.254 -1.067 -0.656 RESID 33 (D): 2.237 -0.030 -0.464 -0.546 -0.680 -0.170 RESID 34 (Y): 3.698 -0.080 0.653 1.392 -0.304 0.897 RESID 35 (T): 3.923 0.203 0.375 -1.460 0.663 -0.420 RESID 36 (G): 0.228 ----- -2.739 -0.559 ----- -0.826 RESID 37 (N): -1.533 0.263 1.706 0.526 3.267 -0.167 RESID 38 (L): 8.256 -0.644 0.445 2.176 -0.554 0.696 RESID 39 (T): 5.226 -0.124 -0.465 1.415 -1.791 -0.050 RESID 40 (I): 1.715 0.143 -0.608 0.830 -2.788 0.624 RESID 41 (N): 0.654 -0.801 -0.559 0.487 -0.322 0.367 RESID 42 (E): -1.771 0.063 -1.241 -0.434 1.830 -0.477 RESID 43 (R): 5.557 0.190 ----- 0.198 -0.137 0.309 RESID 44 (P): ----- -0.205 0.195 1.085 0.192 ----- RESID 45 (S): -2.791 0.115 -0.420 -1.098 -1.251 -0.456 RESID 46 (A): -0.669 0.062 -0.413 -0.124 0.039 0.046 RESID 47 (R): 0.538 0.258 -0.812 -1.824 0.993 0.322 RESID 48 (A): 3.613 -0.193 0.895 0.990 -1.723 0.071 RESID 49 (G): -1.208 ----- 0.763 -1.561 ----- -0.610 RESID 50 (S): -2.141 -0.376 -1.159 0.934 0.575 -0.462 RESID 51 (W): -1.701 0.665 0.224 -0.517 0.050 0.086 RESID 52 (I): 2.078 0.261 0.622 -1.806 0.128 -0.114 RESID 53 (T): -7.410 0.313 0.539 -2.481 0.941 -0.771 RESID 54 (I): -4.750 0.098 2.060 2.249 -2.216 0.022 RESID 55 (T): -4.792 0.340 0.417 -1.060 0.775 0.345 RESID 56 (V): -5.946 -0.287 -0.297 -0.662 1.789 -0.379 RESID 57 (N): -1.361 -0.071 -0.535 -0.873 -0.347 -0.165 RESID 58 (Q): 0.623 -0.300 0.462 1.341 -2.498 0.320 RESID 59 (D): -0.336 -0.181 0.815 0.408 -2.700 0.101 RESID 60 (V): 1.137 -0.263 1.177 0.836 -1.001 0.033 RESID 61 (I): -0.463 -0.047 -0.028 -0.562 -1.212 0.915 RESID 62 (F): -0.887 -0.211 -0.845 0.944 0.109 -0.041 RESID 63 (Q): 2.860 0.305 -0.703 -0.121 -0.097 -0.304 RESID 64 (T): 1.098 -0.080 -2.128 -0.466 -2.704 -0.135 RESID 65 (F): 2.345 -0.110 0.119 -0.103 0.395 -0.243 RESID 66 (L): 3.916 -0.091 -0.474 ----- -1.024 -0.036 RESID 67 (F): 3.411 -0.844 ----- ----- -1.464 -0.804 RESID 68 (P): ----- -0.046 -1.295 -2.439 -0.120 ----- RESID 69 (L): 2.359 -0.218 ----- -0.207 -1.531 0.043 RESID 70 (K): 4.528 ----- ----- -0.285 -3.628 0.390 RESID 71 (R): 1.912 ----- 3.031 -0.048 ----- -0.559 RESID 72 (D): -0.093 0.151 0.412 1.582 0.065 0.047 RESID 73 (F): 1.130 0.007 0.029 0.842 0.787 0.228 RESID 74 (E): -0.071 -0.061 0.621 0.915 -0.772 0.159 RESID 75 (K): -1.415 -0.031 -0.005 -0.079 0.143 0.427 RESID 76 (T): 0.768 0.043 -0.902 0.002 -0.139 -0.384 RESID 77 (V): 1.416 -0.149 -0.468 0.567 0.317 -0.115 RESID 78 (V): -0.905 0.047 0.287 0.877 0.448 -0.195 RESID 79 (A): -0.786 0.102 -2.643 0.188 0.056 -0.623 RESID 80 (A): -1.232 -0.774 1.368 -0.254 0.852 0.067 RESID 81 (L): 3.558 -0.160 0.464 1.129 0.942 1.189 RESID 82 (I): 0.614 0.189 1.229 -0.758 0.972 0.671 RESID 83 (Q): -0.313 0.278 1.316 0.400 0.712 0.463 RESID 84 (T): 3.430 -0.238 -0.398 0.946 -1.302 0.186 RESID 85 (E): 0.992 0.084 0.152 1.244 0.362 0.013 RESID 86 (E): -1.331 0.087 0.239 0.537 0.432 -0.381 RESID 87 (A): 0.094 0.018 1.992 0.491 0.579 0.713 RESID 88 (L): 1.363 -0.114 1.314 1.509 -0.243 0.935 RESID 89 (N): 1.072 0.120 0.268 -0.975 -0.139 -0.404 RESID 90 (R): 1.306 -0.209 0.684 1.733 -0.245 0.103 RESID 91 (R): 0.228 -0.024 -0.428 -0.578 -0.423 0.166 RESID 92 (Q): 3.543 -0.249 -0.237 0.663 -1.506 -0.183 RESID 93 (I): -0.896 0.216 -0.125 -1.958 1.079 0.221 RESID 94 (N): 0.955 0.323 -1.380 -2.852 0.166 0.163 RESID 95 (Q): 1.391 0.061 -1.292 -1.434 0.324 0.655 RESID 96 (A): 0.286 0.133 -1.320 -1.597 0.265 0.544 RESID 97 (L): 2.273 -0.119 -0.993 -1.893 0.544 -0.268 RESID 98 (L): 1.136 0.051 -1.003 -1.666 0.251 -0.006 RESID 99 (S): 2.795 0.226 0.140 -1.991 0.205 0.109 RESID 100 (T): 0.971 -0.097 2.153 -0.498 0.349 0.757 RESID 101 (G): -6.520 ----- 0.010 0.831 ----- -0.134 RESID 102 (D): 0.799 0.003 -0.896 0.034 -0.727 0.269 RESID 103 (L): 2.946 -0.131 1.740 -0.085 -0.540 0.054 RESID 104 (A): 1.362 -0.256 1.558 0.727 -0.328 -0.524 RESID 105 (H): -1.113 0.077 -0.809 -1.607 -1.166 0.259 RESID 106 (D): -0.091 0.193 0.062 0.767 2.144 -0.533 RESID 107 (E): 1.800 -0.138 -0.307 -0.433 -0.314 0.558 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 103 Average Difference: -0.716 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 109 Average Difference: 0.031 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 101 Average Difference: -0.110 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 104 Average Difference: -0.006 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 100 Average Difference: 0.094 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 103 Average Difference: -0.106 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.758 -1.345 RESID 2 (V): HA 4.132 4.132 4.675 -0.543 RESID 2 (V): C 175.957 175.957 174.260 1.697 RESID 2 (V): CA 62.517 62.517 62.207 0.310 RESID 2 (V): CB 32.676 32.676 34.184 -1.508 RESID 2 (V): H 8.453 8.453 8.904 -0.451 RESID 3 (E): N 125.255 125.255 126.123 -0.868 RESID 3 (E): HA 4.348 4.348 4.687 -0.339 RESID 3 (E): C 176.154 176.154 174.690 1.464 RESID 3 (E): CA 56.469 56.469 55.640 0.829 RESID 3 (E): CB 30.382 30.382 32.157 -1.775 RESID 3 (E): H 8.587 8.587 8.265 0.322 RESID 4 (V): N 121.132 121.132 120.867 0.265 RESID 4 (V): HA 4.121 4.121 4.196 -0.075 RESID 4 (V): C 175.762 175.762 176.009 -0.247 RESID 4 (V): CA 62.028 62.028 61.655 0.373 RESID 4 (V): CB 33.056 33.056 35.099 -2.043 RESID 4 (V): H 8.172 8.172 8.414 -0.242 RESID 5 (E): N 125.223 125.223 125.881 -0.658 RESID 5 (E): HA 4.324 4.324 4.142 0.182 RESID 5 (E): C 176.006 176.006 175.878 0.128 RESID 5 (E): CA 56.389 56.389 56.712 -0.322 RESID 5 (E): CB 30.419 30.419 27.602 2.817 RESID 5 (E): H 8.472 8.472 8.823 -0.351 RESID 6 (V): N 123.435 123.435 121.391 2.044 RESID 6 (V): HA 4.436 4.436 3.931 0.505 RESID 6 (V): CA 59.746 59.746 64.939 -5.193 RESID 6 (V): CB 32.738 32.738 30.505 2.233 RESID 6 (V): H 8.288 8.288 8.183 0.105 RESID 7 (P): HA 4.436 4.436 4.591 -0.155 RESID 7 (P): C 177.461 177.461 176.465 0.996 RESID 7 (P): CA 63.345 63.345 62.345 1.000 RESID 7 (P): CB 32.304 32.304 32.787 -0.483 RESID 8 (G): N 108.925 108.925 106.425 2.500 RESID 8 (G): C 173.995 173.995 173.291 0.704 RESID 8 (G): CA 45.426 45.426 44.884 0.542 RESID 8 (G): H 8.334 8.334 8.212 0.122 RESID 9 (L): N 121.559 121.559 121.032 0.527 RESID 9 (L): HA 4.459 4.459 4.750 -0.291 RESID 9 (L): C 176.870 176.870 175.760 1.110 RESID 9 (L): CA 55.621 55.621 54.405 1.216 RESID 9 (L): CB 43.048 43.048 42.191 0.856 RESID 9 (L): H 8.150 8.150 8.502 -0.352 RESID 10 (L): N 122.690 122.690 123.668 -0.978 RESID 10 (L): HA 5.161 5.161 4.453 0.708 RESID 10 (L): C 177.427 177.427 177.028 0.399 RESID 10 (L): CA 53.862 53.862 55.468 -1.606 RESID 10 (L): CB 43.648 43.648 41.260 2.388 RESID 10 (L): H 8.348 8.348 7.951 0.397 RESID 11 (T): N 124.118 124.118 121.116 3.002 RESID 11 (T): HA 4.295 4.295 4.436 -0.141 RESID 11 (T): C 172.853 172.853 173.919 -1.066 RESID 11 (T): CA 63.577 63.577 61.253 2.324 RESID 11 (T): CB 69.325 69.325 70.749 -1.424 RESID 11 (T): H 9.186 9.186 8.221 0.965 RESID 12 (D): N 127.226 127.226 125.731 1.495 RESID 12 (D): HA 4.297 4.297 3.819 0.478 RESID 12 (D): C 176.060 176.060 175.855 0.205 RESID 12 (D): CA 53.779 53.779 53.538 0.241 RESID 12 (D): CB 39.044 39.044 37.944 1.101 RESID 12 (D): H 8.880 8.880 8.414 0.466 RESID 13 (H): N 127.146 127.146 121.935 5.211 RESID 13 (H): HA 5.308 5.308 4.494 0.814 RESID 13 (H): C 175.365 175.365 173.860 1.505 RESID 13 (H): CA 53.158 53.158 55.464 -2.306 RESID 13 (H): CB 28.954 28.954 27.779 1.175 RESID 13 (H): H 8.867 8.867 7.915 0.952 RESID 14 (T): N 112.885 112.885 110.182 2.703 RESID 14 (T): HA 4.522 4.522 4.647 -0.125 RESID 14 (T): C 174.626 174.626 174.329 0.297 RESID 14 (T): CA 63.245 63.245 60.658 2.587 RESID 14 (T): CB 70.178 70.178 70.954 -0.776 RESID 14 (T): H 8.583 8.583 7.737 0.846 RESID 15 (V): N 113.207 113.207 119.852 -6.645 RESID 15 (V): HA 4.645 4.645 4.537 0.108 RESID 15 (V): C 175.216 175.216 174.578 0.638 RESID 15 (V): CA 62.263 62.263 61.485 0.778 RESID 15 (V): CB 35.380 35.380 32.554 2.826 RESID 15 (V): H 9.104 9.104 8.631 0.473 RESID 16 (S): N 122.970 122.970 115.863 7.107 RESID 16 (S): HA 4.196 4.196 4.760 -0.564 RESID 16 (S): C 174.515 174.515 175.824 -1.309 RESID 16 (S): CA 57.126 57.126 55.831 1.295 RESID 16 (S): CB 67.073 67.073 65.352 1.721 RESID 16 (S): H 9.340 9.340 7.517 1.823 RESID 17 (S): N 116.643 116.643 122.286 -5.643 RESID 17 (S): HA 4.157 4.157 4.327 -0.170 RESID 17 (S): C 176.576 176.576 175.756 0.820 RESID 17 (S): CA 62.451 62.451 61.034 1.417 RESID 17 (S): CB 62.539 62.539 62.967 -0.428 RESID 17 (S): H 8.926 8.926 8.850 0.076 RESID 18 (I): N 120.198 120.198 115.302 4.896 RESID 18 (I): HA 4.071 4.071 4.442 -0.371 RESID 18 (I): C 177.925 177.925 177.749 0.176 RESID 18 (I): CA 64.381 64.381 62.314 2.067 RESID 18 (I): CB 37.580 37.580 38.153 -0.573 RESID 18 (I): H 7.848 7.848 7.459 0.389 RESID 19 (G): N 111.905 111.905 108.713 3.192 RESID 19 (G): C 176.153 176.153 176.178 -0.025 RESID 19 (G): CA 46.840 46.840 47.250 -0.410 RESID 19 (G): H 7.921 7.921 8.177 -0.256 RESID 20 (H): N 120.808 120.808 121.262 -0.454 RESID 20 (H): HA 4.762 4.762 4.554 0.208 RESID 20 (H): C 178.606 178.606 177.132 1.474 RESID 20 (H): CA 57.858 57.858 59.281 -1.423 RESID 20 (H): CB 27.715 27.715 30.207 -2.492 RESID 20 (H): H 8.842 8.842 8.525 0.317 RESID 21 (D): N 121.572 121.572 119.714 1.858 RESID 21 (D): HA 4.534 4.534 4.484 0.050 RESID 21 (D): C 179.630 179.630 178.531 1.099 RESID 21 (D): CA 57.505 57.505 56.978 0.527 RESID 21 (D): CB 39.765 39.765 40.388 -0.623 RESID 21 (D): H 8.592 8.592 7.708 0.884 RESID 22 (F): N 123.889 123.889 122.705 1.184 RESID 22 (F): HA 4.095 4.095 4.134 -0.039 RESID 22 (F): C 175.647 175.647 176.735 -1.088 RESID 22 (F): CA 62.928 62.928 62.098 0.830 RESID 22 (F): CB 39.147 39.147 39.343 -0.196 RESID 22 (F): H 8.790 8.790 8.955 -0.165 RESID 23 (Y): N 119.855 119.855 119.958 -0.103 RESID 23 (Y): HA 3.781 3.781 3.991 -0.210 RESID 23 (Y): C 177.585 177.585 177.350 0.235 RESID 23 (Y): CA 62.973 62.973 62.767 0.206 RESID 23 (Y): CB 38.379 38.379 38.311 0.068 RESID 23 (Y): H 9.008 9.008 7.972 1.036 RESID 24 (R): N 120.673 120.673 118.450 2.223 RESID 24 (R): HA 3.718 3.718 3.841 -0.123 RESID 24 (R): C 177.149 177.149 178.635 -1.486 RESID 24 (R): CA 59.360 59.360 59.053 0.307 RESID 24 (R): CB 30.434 30.434 30.287 0.147 RESID 24 (R): H 8.576 8.576 7.638 0.938 RESID 25 (A): N 120.718 120.718 122.970 -2.252 RESID 25 (A): HA 4.111 4.111 4.095 0.016 RESID 25 (A): C 179.502 179.502 179.173 0.329 RESID 25 (A): CA 54.810 54.810 54.855 -0.045 RESID 25 (A): CB 19.390 19.390 18.550 0.840 RESID 25 (A): H 8.080 8.080 8.453 -0.373 RESID 26 (F): N 118.193 118.193 119.181 -0.988 RESID 26 (F): HA 3.498 3.498 3.873 -0.375 RESID 26 (F): C 177.120 177.120 176.780 0.340 RESID 26 (F): CA 61.297 61.297 60.583 0.714 RESID 26 (F): CB 39.907 39.907 39.011 0.896 RESID 26 (F): H 8.467 8.467 8.202 0.265 RESID 27 (S): N 112.572 112.572 113.931 -1.359 RESID 27 (S): HA 3.845 3.845 4.241 -0.396 RESID 27 (S): C 176.828 176.828 176.507 0.321 RESID 27 (S): CA 61.656 61.656 61.006 0.650 RESID 27 (S): CB 62.952 62.952 62.883 0.069 RESID 27 (S): H 8.477 8.477 7.970 0.507 RESID 28 (D): N 119.022 119.022 121.562 -2.540 RESID 28 (D): HA 4.424 4.424 4.486 -0.062 RESID 28 (D): C 177.325 177.325 177.341 -0.016 RESID 28 (D): CA 56.657 56.657 56.426 0.231 RESID 28 (D): CB 41.274 41.274 40.943 0.331 RESID 28 (D): H 8.019 8.019 8.172 -0.153 RESID 29 (K): N 115.330 115.330 115.284 0.046 RESID 29 (K): HA 4.359 4.359 4.324 0.035 RESID 29 (K): C 175.910 175.910 176.334 -0.424 RESID 29 (K): CA 55.164 55.164 55.260 -0.096 RESID 29 (K): CB 35.310 35.310 32.754 2.556 RESID 29 (K): H 6.910 6.910 7.492 -0.582 RESID 30 (W): N 122.847 122.847 123.735 -0.888 RESID 30 (W): HA 4.177 4.177 4.074 0.103 RESID 30 (W): C 175.188 175.188 175.165 0.023 RESID 30 (W): CA 58.041 58.041 58.691 -0.650 RESID 30 (W): CB 29.920 29.920 29.776 0.144 RESID 30 (W): H 7.638 7.638 7.585 0.053 RESID 31 (E): N 128.182 128.182 126.218 1.964 RESID 31 (E): HA 4.159 4.159 4.032 0.127 RESID 31 (E): C 173.960 173.960 173.873 0.087 RESID 31 (E): CA 55.114 55.114 55.313 -0.199 RESID 31 (E): CB 31.083 31.083 30.626 0.457 RESID 31 (E): H 7.426 7.426 7.434 -0.008 RESID 32 (S): N 115.672 115.672 118.969 -3.297 RESID 32 (S): HA 4.100 4.100 4.545 -0.445 RESID 32 (S): C 173.864 173.864 173.773 0.091 RESID 32 (S): CA 57.344 57.344 57.377 -0.033 RESID 32 (S): CB 64.220 64.220 65.639 -1.419 RESID 32 (S): H 7.276 7.276 7.955 -0.679 RESID 33 (D): N 123.759 123.759 121.040 2.719 RESID 33 (D): HA 4.623 4.623 4.586 0.037 RESID 33 (D): C 176.175 176.175 176.515 -0.340 RESID 33 (D): CA 54.129 54.129 54.734 -0.605 RESID 33 (D): CB 40.610 40.610 41.464 -0.854 RESID 33 (D): H 8.429 8.429 8.625 -0.196 RESID 34 (Y): N 122.283 122.283 118.547 3.736 RESID 34 (Y): HA 4.574 4.574 4.644 -0.070 RESID 34 (Y): C 177.025 177.025 176.417 0.608 RESID 34 (Y): CA 58.817 58.817 57.672 1.145 RESID 34 (Y): CB 39.134 39.134 39.184 -0.050 RESID 34 (Y): H 8.649 8.649 7.796 0.853 RESID 35 (T): N 116.852 116.852 113.023 3.829 RESID 35 (T): HA 4.311 4.311 4.108 0.203 RESID 35 (T): C 174.704 174.704 174.300 0.404 RESID 35 (T): CA 61.364 61.364 62.893 -1.529 RESID 35 (T): CB 69.454 69.454 68.793 0.661 RESID 35 (T): H 8.067 8.067 8.491 -0.424 RESID 36 (G): N 107.698 107.698 107.315 0.383 RESID 36 (G): C 171.455 171.455 174.221 -2.766 RESID 36 (G): CA 44.518 44.518 45.058 -0.540 RESID 36 (G): H 5.732 5.732 6.550 -0.818 RESID 37 (N): N 117.424 117.424 118.950 -1.526 RESID 37 (N): HA 4.985 4.985 4.714 0.271 RESID 37 (N): C 175.393 175.393 173.685 1.708 RESID 37 (N): CA 53.833 53.833 53.300 0.533 RESID 37 (N): CB 40.513 40.513 37.232 3.281 RESID 37 (N): H 8.346 8.346 8.508 -0.162 RESID 38 (L): N 126.809 126.809 118.551 8.258 RESID 38 (L): HA 4.998 4.998 5.644 -0.646 RESID 38 (L): C 175.770 175.770 175.361 0.409 RESID 38 (L): CA 55.014 55.014 52.846 2.168 RESID 38 (L): CB 45.066 45.066 45.559 -0.493 RESID 38 (L): H 8.469 8.469 7.799 0.670 RESID 39 (T): N 119.369 119.369 114.265 5.104 RESID 39 (T): HA 4.799 4.799 4.912 -0.113 RESID 39 (T): C 172.224 172.224 172.701 -0.477 RESID 39 (T): CA 61.958 61.958 60.544 1.414 RESID 39 (T): CB 70.327 70.327 72.117 -1.790 RESID 39 (T): H 8.849 8.849 8.904 -0.055 RESID 40 (I): N 125.490 125.490 124.031 1.459 RESID 40 (I): HA 4.520 4.520 4.358 0.162 RESID 40 (I): C 173.125 173.125 173.741 -0.616 RESID 40 (I): CA 61.181 61.181 60.364 0.817 RESID 40 (I): CB 37.450 37.450 40.080 -2.630 RESID 40 (I): H 8.562 8.562 7.925 0.637 RESID 41 (N): N 124.656 124.656 124.260 0.396 RESID 41 (N): HA 4.900 4.900 5.693 -0.793 RESID 41 (N): C 173.445 173.445 174.068 -0.623 RESID 41 (N): CA 52.079 52.079 51.596 0.483 RESID 41 (N): CB 42.116 42.116 42.303 -0.187 RESID 41 (N): H 9.173 9.173 8.794 0.379 RESID 42 (E): N 120.095 120.095 122.013 -1.918 RESID 42 (E): HA 5.385 5.385 5.343 0.042 RESID 42 (E): C 173.971 173.971 175.242 -1.271 RESID 42 (E): CA 54.130 54.130 54.522 -0.392 RESID 42 (E): CB 35.457 35.457 33.625 1.832 RESID 42 (E): H 7.741 7.741 8.237 -0.496 RESID 43 (R): N 127.178 127.178 121.559 5.619 RESID 43 (R): HA 5.033 5.033 4.835 0.198 RESID 43 (R): CA 52.695 52.695 52.475 0.220 RESID 43 (R): CB 32.488 32.488 32.708 -0.220 RESID 43 (R): H 9.039 9.039 8.762 0.277 RESID 44 (P): HA 4.727 4.727 4.612 0.115 RESID 44 (P): C 176.335 176.335 175.971 0.364 RESID 44 (P): CA 63.342 63.342 62.749 0.593 RESID 44 (P): CB 32.674 32.674 32.130 0.544 RESID 45 (S): N 117.089 117.089 122.463 -5.374 RESID 45 (S): HA 4.837 4.837 4.723 0.114 RESID 45 (S): C 174.334 174.334 174.595 -0.261 RESID 45 (S): CA 56.688 56.688 57.584 -0.896 RESID 45 (S): CB 64.628 64.628 64.454 0.174 RESID 45 (S): H 8.497 8.497 8.921 -0.424 RESID 46 (A): N 126.901 126.901 127.709 -0.808 RESID 46 (A): HA 4.222 4.222 4.059 0.163 RESID 46 (A): C 178.171 178.171 178.470 -0.299 RESID 46 (A): CA 54.088 54.088 54.232 -0.144 RESID 46 (A): CB 18.592 18.592 18.948 -0.356 RESID 46 (A): H 8.780 8.780 8.684 0.096 RESID 47 (R): N 117.860 117.860 117.069 0.791 RESID 47 (R): HA 4.410 4.410 4.161 0.249 RESID 47 (R): C 175.674 175.674 176.513 -0.839 RESID 47 (R): CA 56.252 56.252 58.035 -1.783 RESID 47 (R): CB 30.586 30.586 29.614 0.972 RESID 47 (R): H 8.381 8.381 8.008 0.373 RESID 48 (A): N 121.099 121.099 117.588 3.511 RESID 48 (A): HA 4.419 4.419 4.646 -0.227 RESID 48 (A): C 176.874 176.874 175.949 0.925 RESID 48 (A): CA 53.268 53.268 52.224 1.044 RESID 48 (A): CB 19.781 19.781 21.648 -1.867 RESID 48 (A): H 8.012 8.012 8.195 -0.183 RESID 49 (G): N 106.126 106.126 107.233 -1.107 RESID 49 (G): C 172.803 172.803 172.058 0.745 RESID 49 (G): CA 44.490 44.490 46.011 -1.520 RESID 49 (G): H 7.946 7.946 8.532 -0.586 RESID 50 (S): N 113.972 113.972 116.002 -2.030 RESID 50 (S): HA 4.736 4.736 5.094 -0.358 RESID 50 (S): C 171.367 171.367 172.499 -1.132 RESID 50 (S): CA 57.165 57.165 56.194 0.971 RESID 50 (S): CB 66.797 66.797 66.245 0.552 RESID 50 (S): H 7.631 7.631 8.152 -0.521 RESID 51 (W): N 121.787 121.787 123.319 -1.532 RESID 51 (W): HA 4.856 4.856 4.254 0.602 RESID 51 (W): C 176.055 176.055 175.802 0.253 RESID 51 (W): CA 56.793 56.793 57.307 -0.514 RESID 51 (W): CB 30.534 30.534 30.547 -0.014 RESID 51 (W): H 8.588 8.588 8.558 0.030 RESID 52 (I): N 126.898 126.898 124.820 2.078 RESID 52 (I): HA 5.071 5.071 4.830 0.241 RESID 52 (I): C 175.754 175.754 175.137 0.617 RESID 52 (I): CA 56.733 56.733 58.560 -1.827 RESID 52 (I): CB 38.355 38.355 38.267 0.088 RESID 52 (I): H 8.963 8.963 9.074 -0.111 RESID 53 (T): N 116.271 116.271 123.704 -7.433 RESID 53 (T): HA 5.095 5.095 4.795 0.300 RESID 53 (T): C 173.382 173.382 172.841 0.541 RESID 53 (T): CA 59.290 59.290 61.778 -2.488 RESID 53 (T): CB 71.819 71.819 70.898 0.921 RESID 53 (T): H 8.371 8.371 9.147 -0.776 RESID 54 (I): N 124.947 124.947 129.716 -4.769 RESID 54 (I): HA 5.183 5.183 5.093 0.090 RESID 54 (I): C 175.952 175.952 173.903 2.049 RESID 54 (I): CA 60.594 60.594 58.339 2.255 RESID 54 (I): CB 38.617 38.617 40.815 -2.198 RESID 54 (I): H 9.056 9.056 9.042 0.014 RESID 55 (T): N 118.298 118.298 123.144 -4.846 RESID 55 (T): HA 5.458 5.458 5.119 0.339 RESID 55 (T): C 173.980 173.980 173.572 0.408 RESID 55 (T): CA 58.717 58.717 59.778 -1.061 RESID 55 (T): CB 71.839 71.839 71.021 0.818 RESID 55 (T): H 9.250 9.250 8.871 0.379 RESID 56 (V): N 120.047 120.047 126.021 -5.974 RESID 56 (V): HA 4.420 4.420 4.705 -0.285 RESID 56 (V): C 176.226 176.226 176.509 -0.283 RESID 56 (V): CA 61.041 61.041 61.724 -0.683 RESID 56 (V): CB 33.761 33.761 32.037 1.724 RESID 56 (V): H 8.435 8.435 8.805 -0.370 RESID 57 (N): N 125.479 125.479 126.887 -1.408 RESID 57 (N): HA 4.195 4.195 4.263 -0.068 RESID 57 (N): C 175.026 175.026 175.579 -0.553 RESID 57 (N): CA 55.696 55.696 56.576 -0.880 RESID 57 (N): CB 36.999 36.999 37.346 -0.347 RESID 57 (N): H 9.199 9.199 9.411 -0.212 RESID 58 (Q): N 116.897 116.897 116.299 0.598 RESID 58 (Q): HA 4.186 4.186 4.489 -0.303 RESID 58 (Q): C 175.237 175.237 174.809 0.428 RESID 58 (Q): CA 56.839 56.839 55.492 1.347 RESID 58 (Q): CB 28.583 28.583 31.048 -2.465 RESID 58 (Q): H 8.576 8.576 8.234 0.342 RESID 59 (D): N 122.465 122.465 122.943 -0.478 RESID 59 (D): HA 4.716 4.716 4.890 -0.174 RESID 59 (D): C 175.302 175.302 174.512 0.790 RESID 59 (D): CA 54.133 54.133 53.766 0.367 RESID 59 (D): CB 41.453 41.453 44.024 -2.571 RESID 59 (D): H 8.343 8.343 8.273 0.070 RESID 60 (V): N 124.577 124.577 123.663 0.914 RESID 60 (V): HA 3.877 3.877 4.141 -0.264 RESID 60 (V): C 176.802 176.802 175.594 1.208 RESID 60 (V): CA 63.781 63.781 62.956 0.825 RESID 60 (V): CB 31.734 31.734 32.741 -1.007 RESID 60 (V): H 8.754 8.754 8.742 0.012 RESID 61 (I): N 123.852 123.852 124.431 -0.579 RESID 61 (I): HA 4.519 4.519 4.568 -0.049 RESID 61 (I): C 175.073 175.073 175.122 -0.049 RESID 61 (I): CA 60.599 60.599 61.161 -0.562 RESID 61 (I): CB 38.970 38.970 40.179 -1.209 RESID 61 (I): H 8.984 8.984 8.059 0.925 RESID 62 (F): N 119.927 119.927 120.856 -0.929 RESID 62 (F): HA 4.646 4.646 4.858 -0.212 RESID 62 (F): C 171.958 171.958 172.809 -0.851 RESID 62 (F): CA 58.371 58.371 57.445 0.926 RESID 62 (F): CB 42.810 42.810 42.706 0.104 RESID 62 (F): H 7.557 7.557 7.603 -0.046 RESID 63 (Q): N 125.524 125.524 122.714 2.810 RESID 63 (Q): HA 5.109 5.109 4.824 0.285 RESID 63 (Q): C 172.837 172.837 173.544 -0.707 RESID 63 (Q): CA 53.762 53.762 53.895 -0.133 RESID 63 (Q): CB 32.680 32.680 32.792 -0.112 RESID 63 (Q): H 7.389 7.389 7.701 -0.312 RESID 64 (T): N 115.981 115.981 114.954 1.027 RESID 64 (T): HA 4.428 4.428 4.488 -0.060 RESID 64 (T): C 169.980 169.980 172.090 -2.110 RESID 64 (T): CA 60.555 60.555 60.971 -0.416 RESID 64 (T): CB 69.083 69.083 71.793 -2.710 RESID 64 (T): H 8.588 8.588 8.718 -0.130 RESID 65 (F): N 125.997 125.997 123.514 2.483 RESID 65 (F): HA 4.414 4.414 4.529 -0.115 RESID 65 (F): C 173.940 173.940 174.421 -0.481 RESID 65 (F): CA 57.250 57.250 57.229 0.021 RESID 65 (F): CB 40.713 40.713 40.134 0.579 RESID 65 (F): H 8.054 8.054 8.266 -0.212 RESID 66 (L): N 127.935 127.935 125.642 2.293 RESID 66 (L): HA 4.452 4.452 4.584 -0.132 RESID 66 (L): C 174.502 174.502 175.140 -0.638 RESID 66 (L): CB 43.609 43.609 44.693 -1.084 RESID 66 (L): H 8.383 8.383 8.501 -0.118 RESID 67 (F): N 123.162 123.162 118.949 4.213 RESID 67 (F): HA 4.624 4.624 5.475 -0.851 RESID 67 (F): CB 39.127 39.127 40.819 -1.692 RESID 67 (F): H 8.285 8.285 8.820 -0.535 RESID 68 (P): HA 4.447 4.447 4.504 -0.057 RESID 68 (P): C 175.918 175.918 176.990 -1.072 RESID 68 (P): CA 61.623 61.623 64.132 -2.509 RESID 68 (P): CB 32.221 32.221 32.365 -0.144 RESID 69 (L): N 121.360 121.360 120.084 1.276 RESID 69 (L): HA 4.194 4.194 4.379 -0.185 RESID 69 (L): CA 55.251 55.251 55.690 -0.438 RESID 69 (L): CB 40.677 40.677 42.247 -1.570 RESID 69 (L): H 8.300 8.300 8.250 0.050 RESID 70 (K): N 123.012 123.012 117.410 5.602 RESID 70 (K): CA 55.700 55.700 56.231 -0.531 RESID 70 (K): CB 29.720 29.720 33.060 -3.341 RESID 70 (K): H 8.156 8.156 7.973 0.183 RESID 71 (R): N 125.250 125.250 121.227 4.023 RESID 71 (R): C 179.581 179.581 176.567 3.014 RESID 71 (R): CA 57.218 57.218 56.531 0.687 RESID 71 (R): H 8.279 8.279 8.798 -0.519 RESID 72 (D): N 119.355 119.355 120.341 -0.986 RESID 72 (D): HA 4.746 4.746 4.546 0.200 RESID 72 (D): C 177.124 177.124 177.150 -0.026 RESID 72 (D): CA 55.673 55.673 55.917 -0.244 RESID 72 (D): CB 40.047 40.047 40.365 -0.318 RESID 72 (D): H 8.182 8.182 8.250 -0.068 RESID 73 (F): N 122.846 122.846 121.869 0.977 RESID 73 (F): HA 4.130 4.130 4.120 0.010 RESID 73 (F): C 176.729 176.729 176.821 -0.092 RESID 73 (F): CA 63.022 63.022 62.161 0.861 RESID 73 (F): CB 40.204 40.204 39.153 1.051 RESID 73 (F): H 8.197 8.197 8.379 -0.182 RESID 74 (E): N 118.652 118.652 118.605 0.047 RESID 74 (E): HA 3.844 3.844 3.893 -0.049 RESID 74 (E): C 179.310 179.310 178.720 0.590 RESID 74 (E): CA 60.651 60.651 59.734 0.917 RESID 74 (E): CB 28.649 28.649 29.370 -0.721 RESID 74 (E): H 9.098 9.098 9.099 -0.001 RESID 75 (K): N 117.836 117.836 119.448 -1.612 RESID 75 (K): HA 4.079 4.079 4.091 -0.012 RESID 75 (K): C 179.312 179.312 179.329 -0.017 RESID 75 (K): CA 59.280 59.280 59.416 -0.136 RESID 75 (K): CB 32.343 32.343 32.232 0.111 RESID 75 (K): H 8.078 8.078 7.741 0.337 RESID 76 (T): N 118.581 118.581 117.594 0.987 RESID 76 (T): HA 4.168 4.168 4.140 0.028 RESID 76 (T): C 175.873 175.873 176.787 -0.914 RESID 76 (T): CA 67.009 67.009 66.921 0.088 RESID 76 (T): CB 68.404 68.404 68.562 -0.158 RESID 76 (T): H 8.031 8.031 8.355 -0.324 RESID 77 (V): N 122.994 122.994 121.706 1.288 RESID 77 (V): HA 3.392 3.392 3.554 -0.162 RESID 77 (V): C 177.137 177.137 177.581 -0.444 RESID 77 (V): CA 67.455 67.455 66.910 0.545 RESID 77 (V): CB 31.573 31.573 31.258 0.315 RESID 77 (V): H 7.999 7.999 8.149 -0.150 RESID 78 (V): N 117.994 117.994 118.903 -0.909 RESID 78 (V): HA 3.548 3.548 3.494 0.054 RESID 78 (V): C 177.830 177.830 177.542 0.288 RESID 78 (V): CA 67.274 67.274 66.431 0.843 RESID 78 (V): CB 31.743 31.743 31.285 0.458 RESID 78 (V): H 7.745 7.745 7.976 -0.231 RESID 79 (A): N 120.460 120.460 121.214 -0.754 RESID 79 (A): HA 4.180 4.180 4.065 0.115 RESID 79 (A): C 176.512 176.512 179.142 -2.630 RESID 79 (A): CA 55.101 55.101 54.928 0.173 RESID 79 (A): CB 18.170 18.170 18.105 0.065 RESID 79 (A): H 7.844 7.844 8.434 -0.590 RESID 80 (A): N 119.351 119.351 120.617 -1.266 RESID 80 (A): HA 2.996 2.996 3.733 -0.737 RESID 80 (A): C 180.805 180.805 179.452 1.353 RESID 80 (A): CA 54.657 54.657 54.911 -0.254 RESID 80 (A): CB 19.358 19.358 18.483 0.875 RESID 80 (A): H 8.178 8.178 8.045 0.133 RESID 81 (L): N 123.041 123.041 119.482 3.559 RESID 81 (L): HA 3.864 3.864 4.014 -0.150 RESID 81 (L): C 179.526 179.526 179.071 0.455 RESID 81 (L): CA 58.885 58.885 57.754 1.131 RESID 81 (L): CB 42.551 42.551 41.597 0.954 RESID 81 (L): H 8.469 8.469 7.250 1.219 RESID 82 (I): N 119.350 119.350 118.702 0.648 RESID 82 (I): HA 3.827 3.827 3.627 0.200 RESID 82 (I): C 179.375 179.375 178.133 1.242 RESID 82 (I): CA 64.579 64.579 65.314 -0.735 RESID 82 (I): CB 38.614 38.614 37.636 0.978 RESID 82 (I): H 7.988 7.988 7.304 0.684 RESID 83 (Q): N 118.033 118.033 118.382 -0.349 RESID 83 (Q): HA 4.193 4.193 3.917 0.276 RESID 83 (Q): C 179.932 179.932 178.626 1.306 RESID 83 (Q): CA 59.163 59.163 58.785 0.378 RESID 83 (Q): CB 28.694 28.694 28.013 0.681 RESID 83 (Q): H 8.665 8.665 8.156 0.509 RESID 84 (T): N 118.583 118.583 115.148 3.435 RESID 84 (T): HA 3.813 3.813 4.054 -0.241 RESID 84 (T): C 175.824 175.824 176.238 -0.414 RESID 84 (T): CA 68.515 68.515 67.588 0.927 RESID 84 (T): CB 67.514 67.514 68.811 -1.297 RESID 84 (T): H 8.355 8.355 8.169 0.186 RESID 85 (E): N 121.547 121.547 120.786 0.761 RESID 85 (E): HA 4.173 4.173 4.159 0.014 RESID 85 (E): C 178.637 178.637 178.584 0.053 RESID 85 (E): CA 60.376 60.376 59.132 1.244 RESID 85 (E): CB 29.212 29.212 28.985 0.227 RESID 85 (E): H 7.846 7.846 7.838 0.008 RESID 86 (E): N 118.203 118.203 119.481 -1.278 RESID 86 (E): HA 4.104 4.104 4.015 0.089 RESID 86 (E): C 179.080 179.080 178.836 0.244 RESID 86 (E): CA 59.684 59.684 59.101 0.583 RESID 86 (E): CB 29.558 29.558 29.102 0.456 RESID 86 (E): H 8.154 8.154 8.538 -0.384 RESID 87 (A): N 121.242 121.242 121.485 -0.243 RESID 87 (A): HA 4.176 4.176 4.143 0.033 RESID 87 (A): C 181.299 181.299 179.439 1.860 RESID 87 (A): CA 55.216 55.216 54.830 0.386 RESID 87 (A): CB 19.233 19.233 18.623 0.610 RESID 87 (A): H 8.181 8.181 7.469 0.712 RESID 88 (L): N 119.086 119.086 117.840 1.246 RESID 88 (L): HA 3.997 3.997 4.071 -0.074 RESID 88 (L): C 179.526 179.526 178.257 1.269 RESID 88 (L): CA 57.548 57.548 56.149 1.399 RESID 88 (L): CB 41.244 41.244 41.388 -0.144 RESID 88 (L): H 8.379 8.379 7.372 1.007 RESID 89 (N): N 119.429 119.429 118.535 0.894 RESID 89 (N): HA 4.567 4.567 4.467 0.100 RESID 89 (N): C 177.117 177.117 176.735 0.382 RESID 89 (N): CA 56.004 56.004 56.705 -0.701 RESID 89 (N): CB 38.349 38.349 38.490 -0.142 RESID 89 (N): H 8.271 8.271 8.708 -0.437 RESID 90 (R): N 118.735 118.735 116.741 1.994 RESID 90 (R): HA 4.153 4.153 4.382 -0.229 RESID 90 (R): C 177.836 177.836 177.174 0.662 RESID 90 (R): CA 58.574 58.574 56.999 1.575 RESID 90 (R): CB 30.230 30.230 30.478 -0.248 RESID 90 (R): H 8.010 8.010 7.746 0.264 RESID 91 (R): N 118.976 118.976 118.992 -0.016 RESID 91 (R): HA 4.209 4.209 4.216 -0.007 RESID 91 (R): C 177.455 177.455 177.816 -0.361 RESID 91 (R): CA 58.026 58.026 58.445 -0.419 RESID 91 (R): CB 30.787 30.787 31.064 -0.277 RESID 91 (R): H 7.833 7.833 7.538 0.295 RESID 92 (Q): N 118.834 118.834 115.443 3.391 RESID 92 (Q): HA 4.257 4.257 4.485 -0.228 RESID 92 (Q): C 177.362 177.362 177.938 -0.576 RESID 92 (Q): CA 57.488 57.488 56.761 0.727 RESID 92 (Q): CB 29.132 29.132 30.598 -1.466 RESID 92 (Q): H 7.988 7.988 8.188 -0.200 RESID 93 (I): N 120.499 120.499 122.020 -1.521 RESID 93 (I): HA 4.016 4.016 3.748 0.268 RESID 93 (I): C 177.002 177.002 177.059 -0.057 RESID 93 (I): CA 62.861 62.861 64.855 -1.994 RESID 93 (I): CB 38.568 38.568 37.397 1.171 RESID 93 (I): H 7.976 7.976 7.849 0.127 RESID 94 (N): N 120.172 120.172 118.966 1.206 RESID 94 (N): HA 4.639 4.639 4.281 0.358 RESID 94 (N): C 176.336 176.336 177.715 -1.379 RESID 94 (N): CA 54.317 54.317 57.092 -2.775 RESID 94 (N): CB 38.600 38.600 38.329 0.271 RESID 94 (N): H 8.272 8.272 8.169 0.103 RESID 95 (Q): N 120.288 120.288 118.706 1.582 RESID 95 (Q): HA 4.180 4.180 4.136 0.044 RESID 95 (Q): C 176.701 176.701 177.944 -1.243 RESID 95 (Q): CA 57.179 57.179 58.545 -1.366 RESID 95 (Q): CB 28.996 28.996 28.712 0.284 RESID 95 (Q): H 8.303 8.303 7.653 0.650 RESID 96 (A): N 123.219 123.219 122.794 0.425 RESID 96 (A): HA 4.261 4.261 4.067 0.194 RESID 96 (A): C 178.429 178.429 179.518 -1.089 RESID 96 (A): CA 53.432 53.432 55.141 -1.709 RESID 96 (A): CB 18.773 18.773 18.640 0.133 RESID 96 (A): H 8.112 8.112 7.632 0.480 RESID 97 (L): N 119.452 119.452 117.087 2.365 RESID 97 (L): HA 4.301 4.301 4.504 -0.203 RESID 97 (L): C 177.834 177.834 178.565 -0.731 RESID 97 (L): CA 55.746 55.746 57.458 -1.712 RESID 97 (L): CB 42.290 42.290 41.656 0.634 RESID 97 (L): H 7.932 7.932 8.233 -0.301 RESID 98 (L): N 121.124 121.124 119.255 1.869 RESID 98 (L): HA 4.377 4.377 4.355 0.022 RESID 98 (L): C 177.729 177.729 178.759 -1.030 RESID 98 (L): CA 55.426 55.426 57.149 -1.723 RESID 98 (L): CB 42.406 42.406 41.956 0.450 RESID 98 (L): H 7.947 7.947 7.759 0.188 RESID 99 (S): N 115.913 115.913 112.988 2.925 RESID 99 (S): HA 4.525 4.525 4.371 0.154 RESID 99 (S): C 174.980 174.980 175.176 -0.196 RESID 99 (S): CA 58.478 58.478 60.452 -1.974 RESID 99 (S): CB 63.839 63.839 63.644 0.195 RESID 99 (S): H 8.238 8.238 8.196 0.042 RESID 100 (T): N 114.610 114.610 116.372 -1.762 RESID 100 (T): HA 4.361 4.361 4.502 -0.141 RESID 100 (T): C 175.368 175.368 173.318 2.050 RESID 100 (T): CA 62.195 62.195 62.577 -0.382 RESID 100 (T): CB 69.794 69.794 69.868 -0.074 RESID 100 (T): H 8.140 8.140 7.622 0.518 RESID 101 (G): N 110.650 110.650 114.833 -4.183 RESID 101 (G): C 173.935 173.935 173.923 0.012 RESID 101 (G): CA 45.493 45.493 44.734 0.759 RESID 101 (G): H 8.353 8.353 8.307 0.046 RESID 102 (D): N 120.512 120.512 119.329 1.183 RESID 102 (D): HA 4.603 4.603 4.608 -0.005 RESID 102 (D): C 176.419 176.419 177.656 -1.237 RESID 102 (D): CA 54.291 54.291 54.649 -0.358 RESID 102 (D): CB 41.277 41.277 41.524 -0.247 RESID 102 (D): H 8.204 8.204 7.849 0.355 RESID 103 (L): N 122.331 122.331 119.976 2.355 RESID 103 (L): HA 4.258 4.258 4.401 -0.143 RESID 103 (L): C 177.394 177.394 175.761 1.633 RESID 103 (L): CA 55.528 55.528 55.384 0.144 RESID 103 (L): CB 42.228 42.228 42.902 -0.674 RESID 103 (L): H 8.170 8.170 8.138 0.032 RESID 104 (A): N 123.139 123.139 122.426 0.713 RESID 104 (A): HA 4.200 4.200 4.447 -0.247 RESID 104 (A): C 177.730 177.730 176.841 0.889 RESID 104 (A): CA 52.774 52.774 52.057 0.717 RESID 104 (A): CB 19.005 19.005 18.681 0.324 RESID 104 (A): H 8.150 8.150 8.986 -0.836 RESID 105 (H): N 117.105 117.105 117.965 -0.860 RESID 105 (H): HA 4.641 4.641 4.627 0.014 RESID 105 (H): C 174.414 174.414 174.204 0.210 RESID 105 (H): CA 55.520 55.520 57.783 -2.263 RESID 105 (H): CB 29.278 29.278 31.233 -1.955 RESID 105 (H): H 8.239 8.239 8.531 -0.292 RESID 106 (D): N 121.315 121.315 118.100 3.215 RESID 106 (D): HA 4.603 4.603 4.733 -0.130 RESID 106 (D): C 176.370 176.370 175.633 0.737 RESID 106 (D): CA 54.319 54.319 53.931 0.388 RESID 106 (D): CB 41.414 41.414 40.934 0.480 RESID 106 (D): H 8.298 8.298 8.105 0.193 RESID 107 (E): N 121.228 121.228 119.513 1.715 RESID 107 (E): HA 4.108 4.108 3.979 0.129 RESID 107 (E): C 176.248 176.248 176.142 0.106 RESID 107 (E): CA 57.192 57.192 57.839 -0.647 RESID 107 (E): CB 30.095 30.095 29.938 0.157 RESID 107 (E): H 8.536 8.536 8.622 -0.086 N HA C CA CB H RESID 3 (E): -0.868 -0.339 1.464 0.829 -1.775 0.322 RESID 4 (V): 0.265 -0.075 -0.247 0.373 -2.043 -0.242 RESID 5 (E): -0.658 0.182 0.128 -0.322 2.817 -0.351 RESID 6 (V): 2.044 0.505 ----- -5.193 2.233 0.105 RESID 7 (P): ----- -0.155 0.996 1.000 -0.483 ----- RESID 8 (G): 2.500 ----- 0.704 0.542 ----- 0.122 RESID 9 (L): 0.527 -0.291 1.110 1.216 0.856 -0.352 RESID 10 (L): -0.978 0.708 0.399 -1.606 2.388 0.397 RESID 11 (T): 3.002 -0.141 -1.066 2.324 -1.424 0.965 RESID 12 (D): 1.495 0.478 0.205 0.241 1.101 0.466 RESID 13 (H): 5.211 0.814 1.505 -2.306 1.175 0.952 RESID 14 (T): 2.703 -0.125 0.297 2.587 -0.776 0.846 RESID 15 (V): -6.645 0.108 0.638 0.778 2.826 0.473 RESID 16 (S): 7.107 -0.564 -1.309 1.295 1.721 1.823 RESID 17 (S): -5.643 -0.170 0.820 1.417 -0.428 0.076 RESID 18 (I): 4.896 -0.371 0.176 2.067 -0.573 0.389 RESID 19 (G): 3.192 ----- -0.025 -0.410 ----- -0.256 RESID 20 (H): -0.454 0.208 1.474 -1.423 -2.492 0.317 RESID 21 (D): 1.858 0.050 1.099 0.527 -0.623 0.884 RESID 22 (F): 1.184 -0.039 -1.088 0.830 -0.196 -0.165 RESID 23 (Y): -0.103 -0.210 0.235 0.206 0.068 1.036 RESID 24 (R): 2.223 -0.123 -1.486 0.307 0.147 0.938 RESID 25 (A): -2.252 0.016 0.329 -0.045 0.840 -0.373 RESID 26 (F): -0.988 -0.375 0.340 0.714 0.896 0.265 RESID 27 (S): -1.359 -0.396 0.321 0.650 0.069 0.507 RESID 28 (D): -2.540 -0.062 -0.016 0.231 0.331 -0.153 RESID 29 (K): 0.046 0.035 -0.424 -0.096 2.556 -0.582 RESID 30 (W): -0.888 0.103 0.023 -0.650 0.144 0.053 RESID 31 (E): 1.964 0.127 0.087 -0.199 0.457 -0.008 RESID 32 (S): -3.297 -0.445 0.091 -0.033 -1.419 -0.679 RESID 33 (D): 2.719 0.037 -0.340 -0.605 -0.854 -0.196 RESID 34 (Y): 3.736 -0.070 0.608 1.145 -0.050 0.853 RESID 35 (T): 3.829 0.203 0.404 -1.529 0.661 -0.424 RESID 36 (G): 0.383 ----- -2.766 -0.540 ----- -0.818 RESID 37 (N): -1.526 0.271 1.708 0.533 3.281 -0.162 RESID 38 (L): 8.258 -0.646 0.409 2.168 -0.493 0.670 RESID 39 (T): 5.104 -0.113 -0.477 1.414 -1.790 -0.055 RESID 40 (I): 1.459 0.162 -0.616 0.817 -2.630 0.637 RESID 41 (N): 0.396 -0.793 -0.623 0.483 -0.187 0.379 RESID 42 (E): -1.918 0.042 -1.271 -0.392 1.832 -0.496 RESID 43 (R): 5.619 0.198 ----- 0.220 -0.220 0.277 RESID 44 (P): ----- 0.115 0.364 0.593 0.544 ----- RESID 45 (S): -5.374 0.114 -0.261 -0.896 0.174 -0.424 RESID 46 (A): -0.808 0.163 -0.299 -0.144 -0.356 0.096 RESID 47 (R): 0.791 0.249 -0.839 -1.783 0.972 0.373 RESID 48 (A): 3.511 -0.227 0.925 1.044 -1.867 -0.183 RESID 49 (G): -1.107 ----- 0.745 -1.520 ----- -0.586 RESID 50 (S): -2.030 -0.358 -1.132 0.971 0.552 -0.521 RESID 51 (W): -1.532 0.602 0.253 -0.514 -0.014 0.030 RESID 52 (I): 2.078 0.241 0.617 -1.827 0.088 -0.111 RESID 53 (T): -7.433 0.300 0.541 -2.488 0.921 -0.776 RESID 54 (I): -4.769 0.090 2.049 2.255 -2.198 0.014 RESID 55 (T): -4.846 0.339 0.408 -1.061 0.818 0.379 RESID 56 (V): -5.974 -0.285 -0.283 -0.683 1.724 -0.370 RESID 57 (N): -1.408 -0.068 -0.553 -0.880 -0.347 -0.212 RESID 58 (Q): 0.598 -0.303 0.428 1.347 -2.465 0.342 RESID 59 (D): -0.478 -0.174 0.790 0.367 -2.571 0.070 RESID 60 (V): 0.914 -0.264 1.208 0.825 -1.007 0.012 RESID 61 (I): -0.579 -0.049 -0.049 -0.562 -1.209 0.925 RESID 62 (F): -0.929 -0.212 -0.851 0.926 0.104 -0.046 RESID 63 (Q): 2.810 0.285 -0.707 -0.133 -0.112 -0.312 RESID 64 (T): 1.027 -0.060 -2.110 -0.416 -2.710 -0.130 RESID 65 (F): 2.483 -0.115 -0.481 0.021 0.579 -0.212 RESID 66 (L): 2.293 -0.132 -0.638 ----- -1.084 -0.118 RESID 67 (F): 4.213 -0.851 ----- ----- -1.692 -0.535 RESID 68 (P): ----- -0.057 -1.072 -2.509 -0.144 ----- RESID 69 (L): 1.276 -0.185 ----- -0.438 -1.570 0.050 RESID 70 (K): 5.602 ----- ----- -0.531 -3.341 0.183 RESID 71 (R): 4.023 ----- 3.014 0.687 ----- -0.519 RESID 72 (D): -0.986 0.200 -0.026 -0.244 -0.318 -0.068 RESID 73 (F): 0.977 0.010 -0.092 0.861 1.051 -0.182 RESID 74 (E): 0.047 -0.049 0.590 0.917 -0.721 -0.001 RESID 75 (K): -1.612 -0.012 -0.017 -0.136 0.111 0.337 RESID 76 (T): 0.987 0.028 -0.914 0.088 -0.158 -0.324 RESID 77 (V): 1.288 -0.162 -0.444 0.545 0.315 -0.150 RESID 78 (V): -0.909 0.054 0.288 0.843 0.458 -0.231 RESID 79 (A): -0.754 0.115 -2.630 0.173 0.065 -0.590 RESID 80 (A): -1.266 -0.737 1.353 -0.254 0.875 0.133 RESID 81 (L): 3.559 -0.150 0.455 1.131 0.954 1.219 RESID 82 (I): 0.648 0.200 1.242 -0.735 0.978 0.684 RESID 83 (Q): -0.349 0.276 1.306 0.378 0.681 0.509 RESID 84 (T): 3.435 -0.241 -0.414 0.927 -1.297 0.186 RESID 85 (E): 0.761 0.014 0.053 1.244 0.227 0.008 RESID 86 (E): -1.278 0.089 0.244 0.583 0.456 -0.384 RESID 87 (A): -0.243 0.033 1.860 0.386 0.610 0.712 RESID 88 (L): 1.246 -0.074 1.269 1.399 -0.144 1.007 RESID 89 (N): 0.894 0.100 0.382 -0.701 -0.142 -0.437 RESID 90 (R): 1.994 -0.229 0.662 1.575 -0.248 0.264 RESID 91 (R): -0.016 -0.007 -0.361 -0.419 -0.277 0.295 RESID 92 (Q): 3.391 -0.228 -0.576 0.727 -1.466 -0.200 RESID 93 (I): -1.521 0.268 -0.057 -1.994 1.171 0.127 RESID 94 (N): 1.206 0.358 -1.379 -2.775 0.271 0.103 RESID 95 (Q): 1.582 0.044 -1.243 -1.366 0.284 0.650 RESID 96 (A): 0.425 0.194 -1.089 -1.709 0.133 0.480 RESID 97 (L): 2.365 -0.203 -0.731 -1.712 0.634 -0.301 RESID 98 (L): 1.869 0.022 -1.030 -1.723 0.450 0.188 RESID 99 (S): 2.925 0.154 -0.196 -1.974 0.195 0.042 RESID 100 (T): -1.762 -0.141 2.050 -0.382 -0.074 0.518 RESID 101 (G): -4.183 ----- 0.012 0.759 ----- 0.046 RESID 102 (D): 1.183 -0.005 -1.237 -0.358 -0.247 0.355 RESID 103 (L): 2.355 -0.143 1.633 0.144 -0.674 0.032 RESID 104 (A): 0.713 -0.247 0.889 0.717 0.324 -0.836 RESID 105 (H): -0.860 0.014 0.210 -2.263 -1.955 -0.292 RESID 106 (D): 3.215 -0.130 0.737 0.388 0.480 0.193 RESID 107 (E): 1.715 0.129 0.106 -0.647 0.157 -0.086 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 103 Average Difference: -0.560 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 109 Average Difference: 0.020 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 101 Average Difference: -0.104 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 104 Average Difference: 0.030 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 100 Average Difference: 0.066 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 103 Average Difference: -0.091 +/- 0.488 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.891 -1.478 RESID 2 (V): HA 4.132 4.132 4.375 -0.243 RESID 2 (V): C 175.957 175.957 174.158 1.799 RESID 2 (V): CA 62.517 62.517 61.982 0.535 RESID 2 (V): CB 32.676 32.676 33.810 -1.134 RESID 2 (V): H 8.453 8.453 8.047 0.406 RESID 3 (E): N 125.255 125.255 126.326 -1.071 RESID 3 (E): HA 4.348 4.348 4.773 -0.425 RESID 3 (E): C 176.154 176.154 175.116 1.038 RESID 3 (E): CA 56.469 56.469 56.059 0.409 RESID 3 (E): CB 30.382 30.382 31.456 -1.073 RESID 3 (E): H 8.587 8.587 8.539 0.048 RESID 4 (V): N 121.132 121.132 121.301 -0.169 RESID 4 (V): HA 4.121 4.121 4.153 -0.032 RESID 4 (V): C 175.762 175.762 174.872 0.890 RESID 4 (V): CA 62.028 62.028 62.108 -0.080 RESID 4 (V): CB 33.056 33.056 32.554 0.502 RESID 4 (V): H 8.172 8.172 8.224 -0.052 RESID 5 (E): N 125.223 125.223 117.762 7.461 RESID 5 (E): HA 4.324 4.324 3.994 0.330 RESID 5 (E): C 176.006 176.006 175.998 0.008 RESID 5 (E): CA 56.389 56.389 56.916 -0.527 RESID 5 (E): CB 30.419 30.419 28.694 1.725 RESID 5 (E): H 8.472 8.472 8.363 0.109 RESID 6 (V): N 123.435 123.435 118.124 5.311 RESID 6 (V): HA 4.436 4.436 3.990 0.446 RESID 6 (V): CA 59.746 59.746 63.926 -4.180 RESID 6 (V): CB 32.738 32.738 31.001 1.737 RESID 6 (V): H 8.288 8.288 8.037 0.251 RESID 7 (P): HA 4.436 4.436 4.588 -0.152 RESID 7 (P): C 177.461 177.461 176.552 0.909 RESID 7 (P): CA 63.345 63.345 62.357 0.988 RESID 7 (P): CB 32.304 32.304 32.774 -0.470 RESID 8 (G): N 108.925 108.925 106.459 2.466 RESID 8 (G): C 173.995 173.995 173.294 0.701 RESID 8 (G): CA 45.426 45.426 44.913 0.513 RESID 8 (G): H 8.334 8.334 8.221 0.113 RESID 9 (L): N 121.559 121.559 121.077 0.482 RESID 9 (L): HA 4.459 4.459 4.750 -0.291 RESID 9 (L): C 176.870 176.870 175.766 1.104 RESID 9 (L): CA 55.621 55.621 54.387 1.234 RESID 9 (L): CB 43.048 43.048 42.247 0.801 RESID 9 (L): H 8.150 8.150 8.521 -0.371 RESID 10 (L): N 122.690 122.690 122.537 0.153 RESID 10 (L): HA 5.161 5.161 4.403 0.758 RESID 10 (L): C 177.427 177.427 177.121 0.306 RESID 10 (L): CA 53.862 53.862 55.752 -1.890 RESID 10 (L): CB 43.648 43.648 41.847 1.800 RESID 10 (L): H 8.348 8.348 7.737 0.611 RESID 11 (T): N 124.118 124.118 119.046 5.072 RESID 11 (T): HA 4.295 4.295 4.427 -0.132 RESID 11 (T): C 172.853 172.853 173.901 -1.048 RESID 11 (T): CA 63.577 63.577 60.891 2.686 RESID 11 (T): CB 69.325 69.325 71.434 -2.110 RESID 11 (T): H 9.186 9.186 8.017 1.169 RESID 12 (D): N 127.226 127.226 125.410 1.816 RESID 12 (D): HA 4.297 4.297 3.801 0.496 RESID 12 (D): C 176.060 176.060 175.839 0.221 RESID 12 (D): CA 53.779 53.779 53.552 0.227 RESID 12 (D): CB 39.044 39.044 37.977 1.067 RESID 12 (D): H 8.880 8.880 8.392 0.488 RESID 13 (H): N 127.146 127.146 121.993 5.153 RESID 13 (H): HA 5.308 5.308 4.491 0.817 RESID 13 (H): C 175.365 175.365 173.882 1.483 RESID 13 (H): CA 53.158 53.158 55.536 -2.378 RESID 13 (H): CB 28.954 28.954 27.774 1.180 RESID 13 (H): H 8.867 8.867 7.918 0.949 RESID 14 (T): N 112.885 112.885 109.852 3.033 RESID 14 (T): HA 4.522 4.522 4.588 -0.066 RESID 14 (T): C 174.626 174.626 173.859 0.767 RESID 14 (T): CA 63.245 63.245 60.845 2.400 RESID 14 (T): CB 70.178 70.178 71.070 -0.892 RESID 14 (T): H 8.583 8.583 7.750 0.833 RESID 15 (V): N 113.207 113.207 124.143 -10.936 RESID 15 (V): HA 4.645 4.645 4.463 0.182 RESID 15 (V): C 175.216 175.216 174.198 1.018 RESID 15 (V): CA 62.263 62.263 61.512 0.751 RESID 15 (V): CB 35.380 35.380 33.148 2.232 RESID 15 (V): H 9.104 9.104 8.556 0.548 RESID 16 (S): N 122.970 122.970 114.908 8.062 RESID 16 (S): HA 4.196 4.196 4.654 -0.458 RESID 16 (S): C 174.515 174.515 175.474 -0.959 RESID 16 (S): CA 57.126 57.126 56.497 0.629 RESID 16 (S): CB 67.073 67.073 65.115 1.958 RESID 16 (S): H 9.340 9.340 7.854 1.486 RESID 17 (S): N 116.643 116.643 122.014 -5.371 RESID 17 (S): HA 4.157 4.157 4.331 -0.174 RESID 17 (S): C 176.576 176.576 175.551 1.025 RESID 17 (S): CA 62.451 62.451 61.302 1.149 RESID 17 (S): CB 62.539 62.539 63.136 -0.598 RESID 17 (S): H 8.926 8.926 8.921 0.005 RESID 18 (I): N 120.198 120.198 114.129 6.069 RESID 18 (I): HA 4.071 4.071 4.435 -0.364 RESID 18 (I): C 177.925 177.925 177.591 0.334 RESID 18 (I): CA 64.381 64.381 62.319 2.062 RESID 18 (I): CB 37.580 37.580 38.472 -0.892 RESID 18 (I): H 7.848 7.848 7.575 0.273 RESID 19 (G): N 111.905 111.905 109.004 2.901 RESID 19 (G): C 176.153 176.153 175.863 0.290 RESID 19 (G): CA 46.840 46.840 47.362 -0.522 RESID 19 (G): H 7.921 7.921 8.191 -0.270 RESID 20 (H): N 120.808 120.808 121.273 -0.465 RESID 20 (H): HA 4.762 4.762 4.598 0.164 RESID 20 (H): C 178.606 178.606 177.320 1.286 RESID 20 (H): CA 57.858 57.858 59.456 -1.598 RESID 20 (H): CB 27.715 27.715 30.289 -2.574 RESID 20 (H): H 8.842 8.842 8.627 0.215 RESID 21 (D): N 121.572 121.572 120.156 1.416 RESID 21 (D): HA 4.534 4.534 4.480 0.054 RESID 21 (D): C 179.630 179.630 178.387 1.243 RESID 21 (D): CA 57.505 57.505 57.953 -0.448 RESID 21 (D): CB 39.765 39.765 40.747 -0.982 RESID 21 (D): H 8.592 8.592 7.716 0.876 RESID 22 (F): N 123.889 123.889 122.602 1.287 RESID 22 (F): HA 4.095 4.095 4.097 -0.002 RESID 22 (F): C 175.647 175.647 176.652 -1.005 RESID 22 (F): CA 62.928 62.928 62.214 0.714 RESID 22 (F): CB 39.147 39.147 39.410 -0.263 RESID 22 (F): H 8.790 8.790 8.896 -0.106 RESID 23 (Y): N 119.855 119.855 119.972 -0.117 RESID 23 (Y): HA 3.781 3.781 3.965 -0.184 RESID 23 (Y): C 177.585 177.585 177.319 0.266 RESID 23 (Y): CA 62.973 62.973 62.922 0.051 RESID 23 (Y): CB 38.379 38.379 38.490 -0.111 RESID 23 (Y): H 9.008 9.008 7.951 1.057 RESID 24 (R): N 120.673 120.673 118.367 2.306 RESID 24 (R): HA 3.718 3.718 3.815 -0.097 RESID 24 (R): C 177.149 177.149 178.694 -1.545 RESID 24 (R): CA 59.360 59.360 59.150 0.210 RESID 24 (R): CB 30.434 30.434 30.248 0.186 RESID 24 (R): H 8.576 8.576 7.603 0.973 RESID 25 (A): N 120.718 120.718 122.756 -2.038 RESID 25 (A): HA 4.111 4.111 4.097 0.014 RESID 25 (A): C 179.502 179.502 179.069 0.433 RESID 25 (A): CA 54.810 54.810 54.828 -0.018 RESID 25 (A): CB 19.390 19.390 18.570 0.820 RESID 25 (A): H 8.080 8.080 8.416 -0.336 RESID 26 (F): N 118.193 118.193 119.108 -0.915 RESID 26 (F): HA 3.498 3.498 3.831 -0.333 RESID 26 (F): C 177.120 177.120 176.825 0.295 RESID 26 (F): CA 61.297 61.297 61.151 0.146 RESID 26 (F): CB 39.907 39.907 39.217 0.690 RESID 26 (F): H 8.467 8.467 8.216 0.251 RESID 27 (S): N 112.572 112.572 113.826 -1.254 RESID 27 (S): HA 3.845 3.845 4.243 -0.398 RESID 27 (S): C 176.828 176.828 176.441 0.387 RESID 27 (S): CA 61.656 61.656 61.015 0.641 RESID 27 (S): CB 62.952 62.952 62.847 0.105 RESID 27 (S): H 8.477 8.477 8.009 0.468 RESID 28 (D): N 119.022 119.022 121.518 -2.496 RESID 28 (D): HA 4.424 4.424 4.495 -0.071 RESID 28 (D): C 177.325 177.325 177.334 -0.009 RESID 28 (D): CA 56.657 56.657 56.384 0.273 RESID 28 (D): CB 41.274 41.274 40.934 0.340 RESID 28 (D): H 8.019 8.019 8.074 -0.055 RESID 29 (K): N 115.330 115.330 115.294 0.036 RESID 29 (K): HA 4.359 4.359 4.326 0.033 RESID 29 (K): C 175.910 175.910 176.327 -0.417 RESID 29 (K): CA 55.164 55.164 55.244 -0.080 RESID 29 (K): CB 35.310 35.310 32.745 2.565 RESID 29 (K): H 6.910 6.910 7.498 -0.588 RESID 30 (W): N 122.847 122.847 124.199 -1.352 RESID 30 (W): HA 4.177 4.177 4.078 0.099 RESID 30 (W): C 175.188 175.188 175.265 -0.077 RESID 30 (W): CA 58.041 58.041 58.618 -0.577 RESID 30 (W): CB 29.920 29.920 29.784 0.136 RESID 30 (W): H 7.638 7.638 7.614 0.024 RESID 31 (E): N 128.182 128.182 125.701 2.481 RESID 31 (E): HA 4.159 4.159 4.073 0.086 RESID 31 (E): C 173.960 173.960 173.929 0.031 RESID 31 (E): CA 55.114 55.114 55.212 -0.097 RESID 31 (E): CB 31.083 31.083 31.099 -0.016 RESID 31 (E): H 7.426 7.426 7.518 -0.092 RESID 32 (S): N 115.672 115.672 119.012 -3.340 RESID 32 (S): HA 4.100 4.100 4.562 -0.462 RESID 32 (S): C 173.864 173.864 173.651 0.213 RESID 32 (S): CA 57.344 57.344 57.307 0.037 RESID 32 (S): CB 64.220 64.220 65.544 -1.324 RESID 32 (S): H 7.276 7.276 7.910 -0.634 RESID 33 (D): N 123.759 123.759 120.780 2.979 RESID 33 (D): HA 4.623 4.623 4.600 0.023 RESID 33 (D): C 176.175 176.175 176.414 -0.239 RESID 33 (D): CA 54.129 54.129 54.722 -0.593 RESID 33 (D): CB 40.610 40.610 41.487 -0.877 RESID 33 (D): H 8.429 8.429 8.627 -0.198 RESID 34 (Y): N 122.283 122.283 118.292 3.991 RESID 34 (Y): HA 4.574 4.574 4.664 -0.090 RESID 34 (Y): C 177.025 177.025 176.367 0.658 RESID 34 (Y): CA 58.817 58.817 57.586 1.231 RESID 34 (Y): CB 39.134 39.134 39.231 -0.097 RESID 34 (Y): H 8.649 8.649 7.789 0.860 RESID 35 (T): N 116.852 116.852 112.991 3.861 RESID 35 (T): HA 4.311 4.311 4.111 0.200 RESID 35 (T): C 174.704 174.704 174.315 0.389 RESID 35 (T): CA 61.364 61.364 62.920 -1.556 RESID 35 (T): CB 69.454 69.454 68.764 0.690 RESID 35 (T): H 8.067 8.067 8.486 -0.419 RESID 36 (G): N 107.698 107.698 107.328 0.370 RESID 36 (G): C 171.455 171.455 174.214 -2.759 RESID 36 (G): CA 44.518 44.518 45.067 -0.549 RESID 36 (G): H 5.732 5.732 6.560 -0.828 RESID 37 (N): N 117.424 117.424 118.942 -1.518 RESID 37 (N): HA 4.985 4.985 4.721 0.264 RESID 37 (N): C 175.393 175.393 173.686 1.707 RESID 37 (N): CA 53.833 53.833 53.294 0.539 RESID 37 (N): CB 40.513 40.513 37.255 3.257 RESID 37 (N): H 8.346 8.346 8.510 -0.164 RESID 38 (L): N 126.809 126.809 118.584 8.225 RESID 38 (L): HA 4.998 4.998 5.647 -0.649 RESID 38 (L): C 175.770 175.770 175.345 0.425 RESID 38 (L): CA 55.014 55.014 52.836 2.178 RESID 38 (L): CB 45.066 45.066 45.589 -0.523 RESID 38 (L): H 8.469 8.469 7.784 0.685 RESID 39 (T): N 119.369 119.369 114.174 5.195 RESID 39 (T): HA 4.799 4.799 4.915 -0.116 RESID 39 (T): C 172.224 172.224 172.699 -0.475 RESID 39 (T): CA 61.958 61.958 60.524 1.434 RESID 39 (T): CB 70.327 70.327 72.129 -1.802 RESID 39 (T): H 8.849 8.849 8.904 -0.055 RESID 40 (I): N 125.490 125.490 123.888 1.602 RESID 40 (I): HA 4.520 4.520 4.348 0.172 RESID 40 (I): C 173.125 173.125 173.726 -0.601 RESID 40 (I): CA 61.181 61.181 60.387 0.794 RESID 40 (I): CB 37.450 37.450 40.061 -2.611 RESID 40 (I): H 8.562 8.562 7.936 0.626 RESID 41 (N): N 124.656 124.656 124.233 0.423 RESID 41 (N): HA 4.900 4.900 5.707 -0.807 RESID 41 (N): C 173.445 173.445 174.119 -0.674 RESID 41 (N): CA 52.079 52.079 51.585 0.494 RESID 41 (N): CB 42.116 42.116 42.288 -0.172 RESID 41 (N): H 9.173 9.173 8.784 0.389 RESID 42 (E): N 120.095 120.095 121.497 -1.402 RESID 42 (E): HA 5.385 5.385 5.285 0.100 RESID 42 (E): C 173.971 173.971 175.431 -1.460 RESID 42 (E): CA 54.130 54.130 54.621 -0.491 RESID 42 (E): CB 35.457 35.457 33.306 2.151 RESID 42 (E): H 7.741 7.741 8.226 -0.485 RESID 43 (R): N 127.178 127.178 120.569 6.609 RESID 43 (R): HA 5.033 5.033 4.803 0.230 RESID 43 (R): CA 52.695 52.695 52.646 0.049 RESID 43 (R): CB 32.488 32.488 32.692 -0.204 RESID 43 (R): H 9.039 9.039 8.629 0.410 RESID 44 (P): HA 4.727 4.727 4.977 -0.250 RESID 44 (P): C 176.335 176.335 176.248 0.087 RESID 44 (P): CA 63.342 63.342 62.244 1.098 RESID 44 (P): CB 32.674 32.674 32.554 0.120 RESID 45 (S): N 117.089 117.089 119.442 -2.353 RESID 45 (S): HA 4.837 4.837 4.707 0.130 RESID 45 (S): C 174.334 174.334 174.941 -0.607 RESID 45 (S): CA 56.688 56.688 57.713 -1.025 RESID 45 (S): CB 64.628 64.628 65.136 -0.508 RESID 45 (S): H 8.497 8.497 8.938 -0.441 RESID 46 (A): N 126.901 126.901 130.405 -3.504 RESID 46 (A): HA 4.222 4.222 4.310 -0.088 RESID 46 (A): C 178.171 178.171 178.528 -0.357 RESID 46 (A): CA 54.088 54.088 54.029 0.059 RESID 46 (A): CB 18.592 18.592 18.599 -0.007 RESID 46 (A): H 8.780 8.780 8.835 -0.055 RESID 47 (R): N 117.860 117.860 117.445 0.415 RESID 47 (R): HA 4.410 4.410 4.131 0.279 RESID 47 (R): C 175.674 175.674 176.958 -1.284 RESID 47 (R): CA 56.252 56.252 58.331 -2.079 RESID 47 (R): CB 30.586 30.586 30.372 0.214 RESID 47 (R): H 8.381 8.381 7.954 0.427 RESID 48 (A): N 121.099 121.099 117.573 3.526 RESID 48 (A): HA 4.419 4.419 4.595 -0.176 RESID 48 (A): C 176.874 176.874 175.936 0.938 RESID 48 (A): CA 53.268 53.268 52.218 1.050 RESID 48 (A): CB 19.781 19.781 21.392 -1.611 RESID 48 (A): H 8.012 8.012 7.922 0.090 RESID 49 (G): N 106.126 106.126 107.323 -1.197 RESID 49 (G): C 172.803 172.803 172.067 0.736 RESID 49 (G): CA 44.490 44.490 45.926 -1.436 RESID 49 (G): H 7.946 7.946 8.544 -0.598 RESID 50 (S): N 113.972 113.972 116.234 -2.262 RESID 50 (S): HA 4.736 4.736 5.146 -0.410 RESID 50 (S): C 171.367 171.367 172.707 -1.340 RESID 50 (S): CA 57.165 57.165 56.169 0.996 RESID 50 (S): CB 66.797 66.797 66.216 0.581 RESID 50 (S): H 7.631 7.631 8.098 -0.467 RESID 51 (W): N 121.787 121.787 123.462 -1.675 RESID 51 (W): HA 4.856 4.856 4.062 0.794 RESID 51 (W): C 176.055 176.055 175.951 0.104 RESID 51 (W): CA 56.793 56.793 57.578 -0.784 RESID 51 (W): CB 30.534 30.534 30.374 0.160 RESID 51 (W): H 8.588 8.588 8.436 0.152 RESID 52 (I): N 126.898 126.898 124.033 2.865 RESID 52 (I): HA 5.071 5.071 4.806 0.265 RESID 52 (I): C 175.754 175.754 175.060 0.694 RESID 52 (I): CA 56.733 56.733 58.586 -1.853 RESID 52 (I): CB 38.355 38.355 38.431 -0.076 RESID 52 (I): H 8.963 8.963 9.089 -0.126 RESID 53 (T): N 116.271 116.271 123.680 -7.409 RESID 53 (T): HA 5.095 5.095 4.786 0.309 RESID 53 (T): C 173.382 173.382 172.835 0.547 RESID 53 (T): CA 59.290 59.290 61.763 -2.473 RESID 53 (T): CB 71.819 71.819 70.838 0.981 RESID 53 (T): H 8.371 8.371 9.158 -0.787 RESID 54 (I): N 124.947 124.947 129.749 -4.802 RESID 54 (I): HA 5.183 5.183 5.079 0.104 RESID 54 (I): C 175.952 175.952 173.890 2.062 RESID 54 (I): CA 60.594 60.594 58.333 2.261 RESID 54 (I): CB 38.617 38.617 40.815 -2.198 RESID 54 (I): H 9.056 9.056 9.044 0.012 RESID 55 (T): N 118.298 118.298 123.136 -4.838 RESID 55 (T): HA 5.458 5.458 5.111 0.347 RESID 55 (T): C 173.980 173.980 173.579 0.401 RESID 55 (T): CA 58.717 58.717 59.772 -1.055 RESID 55 (T): CB 71.839 71.839 71.007 0.831 RESID 55 (T): H 9.250 9.250 8.884 0.366 RESID 56 (V): N 120.047 120.047 126.057 -6.010 RESID 56 (V): HA 4.420 4.420 4.693 -0.273 RESID 56 (V): C 176.226 176.226 176.519 -0.293 RESID 56 (V): CA 61.041 61.041 61.771 -0.730 RESID 56 (V): CB 33.761 33.761 31.994 1.767 RESID 56 (V): H 8.435 8.435 8.805 -0.370 RESID 57 (N): N 125.479 125.479 126.844 -1.365 RESID 57 (N): HA 4.195 4.195 4.265 -0.070 RESID 57 (N): C 175.026 175.026 175.564 -0.538 RESID 57 (N): CA 55.696 55.696 56.572 -0.876 RESID 57 (N): CB 36.999 36.999 37.350 -0.351 RESID 57 (N): H 9.199 9.199 9.408 -0.209 RESID 58 (Q): N 116.897 116.897 116.270 0.627 RESID 58 (Q): HA 4.186 4.186 4.486 -0.300 RESID 58 (Q): C 175.237 175.237 174.763 0.474 RESID 58 (Q): CA 56.839 56.839 55.489 1.350 RESID 58 (Q): CB 28.583 28.583 31.070 -2.487 RESID 58 (Q): H 8.576 8.576 8.247 0.329 RESID 59 (D): N 122.465 122.465 122.840 -0.375 RESID 59 (D): HA 4.716 4.716 4.892 -0.176 RESID 59 (D): C 175.302 175.302 174.486 0.816 RESID 59 (D): CA 54.133 54.133 53.747 0.386 RESID 59 (D): CB 41.453 41.453 44.141 -2.688 RESID 59 (D): H 8.343 8.343 8.250 0.093 RESID 60 (V): N 124.577 124.577 123.502 1.075 RESID 60 (V): HA 3.877 3.877 4.126 -0.249 RESID 60 (V): C 176.802 176.802 175.456 1.346 RESID 60 (V): CA 63.781 63.781 62.992 0.789 RESID 60 (V): CB 31.734 31.734 32.698 -0.964 RESID 60 (V): H 8.754 8.754 8.712 0.042 RESID 61 (I): N 123.852 123.852 124.045 -0.193 RESID 61 (I): HA 4.519 4.519 4.570 -0.051 RESID 61 (I): C 175.073 175.073 175.150 -0.077 RESID 61 (I): CA 60.599 60.599 61.283 -0.684 RESID 61 (I): CB 38.970 38.970 40.134 -1.164 RESID 61 (I): H 8.984 8.984 8.094 0.890 RESID 62 (F): N 119.927 119.927 121.058 -1.131 RESID 62 (F): HA 4.646 4.646 4.874 -0.228 RESID 62 (F): C 171.958 171.958 172.758 -0.800 RESID 62 (F): CA 58.371 58.371 57.113 1.258 RESID 62 (F): CB 42.810 42.810 42.779 0.031 RESID 62 (F): H 7.557 7.557 7.613 -0.056 RESID 63 (Q): N 125.524 125.524 122.745 2.779 RESID 63 (Q): HA 5.109 5.109 4.806 0.303 RESID 63 (Q): C 172.837 172.837 173.559 -0.722 RESID 63 (Q): CA 53.762 53.762 53.891 -0.129 RESID 63 (Q): CB 32.680 32.680 32.779 -0.099 RESID 63 (Q): H 7.389 7.389 7.738 -0.349 RESID 64 (T): N 115.981 115.981 114.917 1.064 RESID 64 (T): HA 4.428 4.428 4.560 -0.132 RESID 64 (T): C 169.980 169.980 172.160 -2.180 RESID 64 (T): CA 60.555 60.555 61.034 -0.479 RESID 64 (T): CB 69.083 69.083 71.830 -2.747 RESID 64 (T): H 8.588 8.588 8.752 -0.164 RESID 65 (F): N 125.997 125.997 123.635 2.362 RESID 65 (F): HA 4.414 4.414 4.601 -0.187 RESID 65 (F): C 173.940 173.940 174.505 -0.565 RESID 65 (F): CA 57.250 57.250 57.199 0.051 RESID 65 (F): CB 40.713 40.713 40.162 0.551 RESID 65 (F): H 8.054 8.054 8.321 -0.267 RESID 66 (L): N 127.935 127.935 125.717 2.218 RESID 66 (L): HA 4.452 4.452 4.567 -0.115 RESID 66 (L): C 174.502 174.502 175.228 -0.726 RESID 66 (L): CB 43.609 43.609 44.477 -0.868 RESID 66 (L): H 8.383 8.383 8.564 -0.181 RESID 67 (F): N 123.162 123.162 119.216 3.946 RESID 67 (F): HA 4.624 4.624 5.479 -0.855 RESID 67 (F): CB 39.127 39.127 40.708 -1.581 RESID 67 (F): H 8.285 8.285 8.810 -0.525 RESID 68 (P): HA 4.447 4.447 4.532 -0.085 RESID 68 (P): C 175.918 175.918 176.904 -0.986 RESID 68 (P): CA 61.623 61.623 64.035 -2.412 RESID 68 (P): CB 32.221 32.221 32.340 -0.119 RESID 69 (L): N 121.360 121.360 119.126 2.234 RESID 69 (L): HA 4.194 4.194 4.452 -0.258 RESID 69 (L): CA 55.251 55.251 54.932 0.319 RESID 69 (L): CB 40.677 40.677 42.119 -1.442 RESID 69 (L): H 8.300 8.300 8.219 0.081 RESID 70 (K): N 123.012 123.012 118.827 4.185 RESID 70 (K): CA 55.700 55.700 55.563 0.137 RESID 70 (K): CB 29.720 29.720 33.602 -3.882 RESID 70 (K): H 8.156 8.156 7.531 0.625 RESID 71 (R): N 125.250 125.250 120.562 4.688 RESID 71 (R): C 179.581 179.581 177.079 2.502 RESID 71 (R): CA 57.218 57.218 56.176 1.042 RESID 71 (R): H 8.279 8.279 8.812 -0.533 RESID 72 (D): N 119.355 119.355 120.025 -0.670 RESID 72 (D): HA 4.746 4.746 4.546 0.200 RESID 72 (D): C 177.124 177.124 177.217 -0.093 RESID 72 (D): CA 55.673 55.673 55.862 -0.189 RESID 72 (D): CB 40.047 40.047 40.544 -0.496 RESID 72 (D): H 8.182 8.182 8.322 -0.140 RESID 73 (F): N 122.846 122.846 121.895 0.951 RESID 73 (F): HA 4.130 4.130 4.116 0.014 RESID 73 (F): C 176.729 176.729 176.811 -0.082 RESID 73 (F): CA 63.022 63.022 61.943 1.079 RESID 73 (F): CB 40.204 40.204 39.252 0.952 RESID 73 (F): H 8.197 8.197 8.281 -0.084 RESID 74 (E): N 118.652 118.652 118.626 0.026 RESID 74 (E): HA 3.844 3.844 3.896 -0.052 RESID 74 (E): C 179.310 179.310 178.713 0.597 RESID 74 (E): CA 60.651 60.651 59.662 0.989 RESID 74 (E): CB 28.649 28.649 29.416 -0.767 RESID 74 (E): H 9.098 9.098 8.954 0.144 RESID 75 (K): N 117.836 117.836 119.508 -1.672 RESID 75 (K): HA 4.079 4.079 4.091 -0.012 RESID 75 (K): C 179.312 179.312 179.344 -0.032 RESID 75 (K): CA 59.280 59.280 59.410 -0.130 RESID 75 (K): CB 32.343 32.343 32.211 0.133 RESID 75 (K): H 8.078 8.078 7.721 0.357 RESID 76 (T): N 118.581 118.581 117.560 1.021 RESID 76 (T): HA 4.168 4.168 4.153 0.015 RESID 76 (T): C 175.873 175.873 176.801 -0.928 RESID 76 (T): CA 67.009 67.009 66.916 0.093 RESID 76 (T): CB 68.404 68.404 68.574 -0.170 RESID 76 (T): H 8.031 8.031 8.380 -0.349 RESID 77 (V): N 122.994 122.994 121.743 1.251 RESID 77 (V): HA 3.392 3.392 3.549 -0.157 RESID 77 (V): C 177.137 177.137 177.585 -0.448 RESID 77 (V): CA 67.455 67.455 66.913 0.542 RESID 77 (V): CB 31.573 31.573 31.252 0.321 RESID 77 (V): H 7.999 7.999 8.151 -0.152 RESID 78 (V): N 117.994 117.994 118.909 -0.915 RESID 78 (V): HA 3.548 3.548 3.499 0.049 RESID 78 (V): C 177.830 177.830 177.548 0.282 RESID 78 (V): CA 67.274 67.274 66.434 0.840 RESID 78 (V): CB 31.743 31.743 31.290 0.453 RESID 78 (V): H 7.745 7.745 7.969 -0.224 RESID 79 (A): N 120.460 120.460 121.226 -0.766 RESID 79 (A): HA 4.180 4.180 4.073 0.107 RESID 79 (A): C 176.512 176.512 179.158 -2.646 RESID 79 (A): CA 55.101 55.101 54.934 0.167 RESID 79 (A): CB 18.170 18.170 18.113 0.057 RESID 79 (A): H 7.844 7.844 8.445 -0.601 RESID 80 (A): N 119.351 119.351 120.648 -1.297 RESID 80 (A): HA 2.996 2.996 3.773 -0.777 RESID 80 (A): C 180.805 180.805 179.464 1.341 RESID 80 (A): CA 54.657 54.657 54.940 -0.283 RESID 80 (A): CB 19.358 19.358 18.499 0.859 RESID 80 (A): H 8.178 8.178 8.097 0.081 RESID 81 (L): N 123.041 123.041 119.477 3.564 RESID 81 (L): HA 3.864 3.864 4.029 -0.165 RESID 81 (L): C 179.526 179.526 179.086 0.440 RESID 81 (L): CA 58.885 58.885 57.764 1.121 RESID 81 (L): CB 42.551 42.551 41.601 0.950 RESID 81 (L): H 8.469 8.469 7.262 1.207 RESID 82 (I): N 119.350 119.350 118.719 0.631 RESID 82 (I): HA 3.827 3.827 3.638 0.189 RESID 82 (I): C 179.375 179.375 178.127 1.248 RESID 82 (I): CA 64.579 64.579 65.321 -0.742 RESID 82 (I): CB 38.614 38.614 37.646 0.968 RESID 82 (I): H 7.988 7.988 7.315 0.673 RESID 83 (Q): N 118.033 118.033 118.392 -0.359 RESID 83 (Q): HA 4.193 4.193 3.916 0.277 RESID 83 (Q): C 179.932 179.932 178.619 1.313 RESID 83 (Q): CA 59.163 59.163 58.776 0.387 RESID 83 (Q): CB 28.694 28.694 27.999 0.695 RESID 83 (Q): H 8.665 8.665 8.192 0.473 RESID 84 (T): N 118.583 118.583 115.108 3.475 RESID 84 (T): HA 3.813 3.813 4.055 -0.242 RESID 84 (T): C 175.824 175.824 176.243 -0.419 RESID 84 (T): CA 68.515 68.515 67.542 0.973 RESID 84 (T): CB 67.514 67.514 68.820 -1.306 RESID 84 (T): H 8.355 8.355 8.175 0.180 RESID 85 (E): N 121.547 121.547 120.713 0.834 RESID 85 (E): HA 4.173 4.173 4.160 0.013 RESID 85 (E): C 178.637 178.637 178.583 0.054 RESID 85 (E): CA 60.376 60.376 59.111 1.265 RESID 85 (E): CB 29.212 29.212 28.992 0.220 RESID 85 (E): H 7.846 7.846 7.839 0.007 RESID 86 (E): N 118.203 118.203 119.444 -1.241 RESID 86 (E): HA 4.104 4.104 4.032 0.072 RESID 86 (E): C 179.080 179.080 178.818 0.262 RESID 86 (E): CA 59.684 59.684 59.058 0.626 RESID 86 (E): CB 29.558 29.558 29.114 0.444 RESID 86 (E): H 8.154 8.154 8.524 -0.370 RESID 87 (A): N 121.242 121.242 121.075 0.167 RESID 87 (A): HA 4.176 4.176 4.131 0.045 RESID 87 (A): C 181.299 181.299 179.224 2.075 RESID 87 (A): CA 55.216 55.216 54.833 0.383 RESID 87 (A): CB 19.233 19.233 18.683 0.550 RESID 87 (A): H 8.181 8.181 7.476 0.705 RESID 88 (L): N 119.086 119.086 117.361 1.725 RESID 88 (L): HA 3.997 3.997 4.074 -0.077 RESID 88 (L): C 179.526 179.526 178.543 0.983 RESID 88 (L): CA 57.548 57.548 56.187 1.361 RESID 88 (L): CB 41.244 41.244 41.418 -0.174 RESID 88 (L): H 8.379 8.379 7.496 0.883 RESID 89 (N): N 119.429 119.429 118.478 0.951 RESID 89 (N): HA 4.567 4.567 4.441 0.126 RESID 89 (N): C 177.117 177.117 176.889 0.228 RESID 89 (N): CA 56.004 56.004 57.060 -1.056 RESID 89 (N): CB 38.349 38.349 38.546 -0.197 RESID 89 (N): H 8.271 8.271 8.585 -0.314 RESID 90 (R): N 118.735 118.735 117.374 1.361 RESID 90 (R): HA 4.153 4.153 4.366 -0.213 RESID 90 (R): C 177.836 177.836 177.047 0.789 RESID 90 (R): CA 58.574 58.574 56.762 1.812 RESID 90 (R): CB 30.230 30.230 30.366 -0.136 RESID 90 (R): H 8.010 8.010 8.041 -0.031 RESID 91 (R): N 118.976 118.976 118.804 0.172 RESID 91 (R): HA 4.209 4.209 4.237 -0.028 RESID 91 (R): C 177.455 177.455 177.856 -0.401 RESID 91 (R): CA 58.026 58.026 58.612 -0.586 RESID 91 (R): CB 30.787 30.787 31.234 -0.447 RESID 91 (R): H 7.833 7.833 7.701 0.132 RESID 92 (Q): N 118.834 118.834 115.072 3.762 RESID 92 (Q): HA 4.257 4.257 4.491 -0.234 RESID 92 (Q): C 177.362 177.362 177.855 -0.493 RESID 92 (Q): CA 57.488 57.488 56.732 0.756 RESID 92 (Q): CB 29.132 29.132 30.563 -1.431 RESID 92 (Q): H 7.988 7.988 8.151 -0.163 RESID 93 (I): N 120.499 120.499 122.089 -1.590 RESID 93 (I): HA 4.016 4.016 3.769 0.247 RESID 93 (I): C 177.002 177.002 176.977 0.025 RESID 93 (I): CA 62.861 62.861 65.358 -2.497 RESID 93 (I): CB 38.568 38.568 37.328 1.240 RESID 93 (I): H 7.976 7.976 7.809 0.167 RESID 94 (N): N 120.172 120.172 118.921 1.251 RESID 94 (N): HA 4.639 4.639 4.331 0.308 RESID 94 (N): C 176.336 176.336 177.773 -1.437 RESID 94 (N): CA 54.317 54.317 56.852 -2.535 RESID 94 (N): CB 38.600 38.600 38.484 0.116 RESID 94 (N): H 8.272 8.272 8.069 0.203 RESID 95 (Q): N 120.288 120.288 118.902 1.386 RESID 95 (Q): HA 4.180 4.180 4.147 0.033 RESID 95 (Q): C 176.701 176.701 177.897 -1.196 RESID 95 (Q): CA 57.179 57.179 58.599 -1.420 RESID 95 (Q): CB 28.996 28.996 28.768 0.228 RESID 95 (Q): H 8.303 8.303 7.896 0.407 RESID 96 (A): N 123.219 123.219 123.441 -0.222 RESID 96 (A): HA 4.261 4.261 4.087 0.174 RESID 96 (A): C 178.429 178.429 179.669 -1.240 RESID 96 (A): CA 53.432 53.432 55.267 -1.835 RESID 96 (A): CB 18.773 18.773 18.672 0.101 RESID 96 (A): H 8.112 8.112 7.528 0.584 RESID 97 (L): N 119.452 119.452 116.849 2.603 RESID 97 (L): HA 4.301 4.301 4.144 0.157 RESID 97 (L): C 177.834 177.834 178.093 -0.259 RESID 97 (L): CA 55.746 55.746 57.891 -2.145 RESID 97 (L): CB 42.290 42.290 41.429 0.861 RESID 97 (L): H 7.932 7.932 8.373 -0.441 RESID 98 (L): N 121.124 121.124 118.594 2.530 RESID 98 (L): HA 4.377 4.377 4.099 0.278 RESID 98 (L): C 177.729 177.729 179.239 -1.510 RESID 98 (L): CA 55.426 55.426 57.312 -1.886 RESID 98 (L): CB 42.406 42.406 41.997 0.409 RESID 98 (L): H 7.947 7.947 7.443 0.504 RESID 99 (S): N 115.913 115.913 114.040 1.873 RESID 99 (S): HA 4.525 4.525 4.277 0.248 RESID 99 (S): C 174.980 174.980 175.718 -0.738 RESID 99 (S): CA 58.478 58.478 60.719 -2.241 RESID 99 (S): CB 63.839 63.839 63.228 0.611 RESID 99 (S): H 8.238 8.238 8.414 -0.176 RESID 100 (T): N 114.610 114.610 117.695 -3.085 RESID 100 (T): HA 4.361 4.361 4.548 -0.187 RESID 100 (T): C 175.368 175.368 174.982 0.386 RESID 100 (T): CA 62.195 62.195 62.203 -0.008 RESID 100 (T): CB 69.794 69.794 68.417 1.377 RESID 100 (T): H 8.140 8.140 7.504 0.636 RESID 101 (G): N 110.650 110.650 111.116 -0.466 RESID 101 (G): C 173.935 173.935 174.143 -0.208 RESID 101 (G): CA 45.493 45.493 44.486 1.007 RESID 101 (G): H 8.353 8.353 7.728 0.625 RESID 102 (D): N 120.512 120.512 120.401 0.111 RESID 102 (D): HA 4.603 4.603 4.672 -0.069 RESID 102 (D): C 176.419 176.419 177.432 -1.013 RESID 102 (D): CA 54.291 54.291 54.494 -0.203 RESID 102 (D): CB 41.277 41.277 41.901 -0.624 RESID 102 (D): H 8.204 8.204 7.599 0.605 RESID 103 (L): N 122.331 122.331 119.469 2.862 RESID 103 (L): HA 4.258 4.258 4.416 -0.158 RESID 103 (L): C 177.394 177.394 175.610 1.784 RESID 103 (L): CA 55.528 55.528 55.539 -0.011 RESID 103 (L): CB 42.228 42.228 42.706 -0.478 RESID 103 (L): H 8.170 8.170 8.135 0.035 RESID 104 (A): N 123.139 123.139 123.466 -0.327 RESID 104 (A): HA 4.200 4.200 4.537 -0.337 RESID 104 (A): C 177.730 177.730 177.071 0.659 RESID 104 (A): CA 52.774 52.774 52.369 0.405 RESID 104 (A): CB 19.005 19.005 19.111 -0.106 RESID 104 (A): H 8.150 8.150 8.454 -0.304 RESID 105 (H): N 117.105 117.105 118.567 -1.462 RESID 105 (H): HA 4.641 4.641 4.752 -0.111 RESID 105 (H): C 174.414 174.414 174.637 -0.223 RESID 105 (H): CA 55.520 55.520 57.826 -2.306 RESID 105 (H): CB 29.278 29.278 30.510 -1.232 RESID 105 (H): H 8.239 8.239 8.309 -0.070 RESID 106 (D): N 121.315 121.315 118.061 3.254 RESID 106 (D): HA 4.603 4.603 4.716 -0.113 RESID 106 (D): C 176.370 176.370 176.331 0.039 RESID 106 (D): CA 54.319 54.319 54.024 0.295 RESID 106 (D): CB 41.414 41.414 40.634 0.780 RESID 106 (D): H 8.298 8.298 8.333 -0.035 RESID 107 (E): N 121.228 121.228 119.502 1.726 RESID 107 (E): HA 4.108 4.108 4.081 0.027 RESID 107 (E): C 176.248 176.248 175.848 0.400 RESID 107 (E): CA 57.192 57.192 57.613 -0.421 RESID 107 (E): CB 30.095 30.095 29.857 0.238 RESID 107 (E): H 8.536 8.536 8.916 -0.380 N HA C CA CB H RESID 3 (E): -1.071 -0.425 1.038 0.409 -1.073 0.048 RESID 4 (V): -0.169 -0.032 0.890 -0.080 0.502 -0.052 RESID 5 (E): 7.461 0.330 0.008 -0.527 1.725 0.109 RESID 6 (V): 5.311 0.446 ----- -4.180 1.737 0.251 RESID 7 (P): ----- -0.152 0.909 0.988 -0.470 ----- RESID 8 (G): 2.466 ----- 0.701 0.513 ----- 0.113 RESID 9 (L): 0.482 -0.291 1.104 1.234 0.801 -0.371 RESID 10 (L): 0.153 0.758 0.306 -1.890 1.800 0.611 RESID 11 (T): 5.072 -0.132 -1.048 2.686 -2.110 1.169 RESID 12 (D): 1.816 0.496 0.221 0.227 1.067 0.488 RESID 13 (H): 5.153 0.817 1.483 -2.378 1.180 0.949 RESID 14 (T): 3.033 -0.066 0.767 2.400 -0.892 0.833 RESID 15 (V): -10.936 0.182 1.018 0.751 2.232 0.548 RESID 16 (S): 8.062 -0.458 -0.959 0.629 1.958 1.486 RESID 17 (S): -5.371 -0.174 1.025 1.149 -0.598 0.005 RESID 18 (I): 6.069 -0.364 0.334 2.062 -0.892 0.273 RESID 19 (G): 2.901 ----- 0.290 -0.522 ----- -0.270 RESID 20 (H): -0.465 0.164 1.286 -1.598 -2.574 0.215 RESID 21 (D): 1.416 0.054 1.243 -0.448 -0.982 0.876 RESID 22 (F): 1.287 -0.002 -1.005 0.714 -0.263 -0.106 RESID 23 (Y): -0.117 -0.184 0.266 0.051 -0.111 1.057 RESID 24 (R): 2.306 -0.097 -1.545 0.210 0.186 0.973 RESID 25 (A): -2.038 0.014 0.433 -0.018 0.820 -0.336 RESID 26 (F): -0.915 -0.333 0.295 0.146 0.690 0.251 RESID 27 (S): -1.254 -0.398 0.387 0.641 0.105 0.468 RESID 28 (D): -2.496 -0.071 -0.009 0.273 0.340 -0.055 RESID 29 (K): 0.036 0.033 -0.417 -0.080 2.565 -0.588 RESID 30 (W): -1.352 0.099 -0.077 -0.577 0.136 0.024 RESID 31 (E): 2.481 0.086 0.031 -0.097 -0.016 -0.092 RESID 32 (S): -3.340 -0.462 0.213 0.037 -1.324 -0.634 RESID 33 (D): 2.979 0.023 -0.239 -0.593 -0.877 -0.198 RESID 34 (Y): 3.991 -0.090 0.658 1.231 -0.097 0.860 RESID 35 (T): 3.861 0.200 0.389 -1.556 0.690 -0.419 RESID 36 (G): 0.370 ----- -2.759 -0.549 ----- -0.828 RESID 37 (N): -1.518 0.264 1.707 0.539 3.257 -0.164 RESID 38 (L): 8.225 -0.649 0.425 2.178 -0.523 0.685 RESID 39 (T): 5.195 -0.116 -0.475 1.434 -1.802 -0.055 RESID 40 (I): 1.602 0.172 -0.601 0.794 -2.611 0.626 RESID 41 (N): 0.423 -0.807 -0.674 0.494 -0.172 0.389 RESID 42 (E): -1.402 0.100 -1.460 -0.491 2.151 -0.485 RESID 43 (R): 6.609 0.230 ----- 0.049 -0.204 0.410 RESID 44 (P): ----- -0.250 0.087 1.098 0.120 ----- RESID 45 (S): -2.353 0.130 -0.607 -1.025 -0.508 -0.441 RESID 46 (A): -3.504 -0.088 -0.357 0.059 -0.007 -0.055 RESID 47 (R): 0.415 0.279 -1.284 -2.079 0.214 0.427 RESID 48 (A): 3.526 -0.176 0.938 1.050 -1.611 0.090 RESID 49 (G): -1.197 ----- 0.736 -1.436 ----- -0.598 RESID 50 (S): -2.262 -0.410 -1.340 0.996 0.581 -0.467 RESID 51 (W): -1.675 0.794 0.104 -0.784 0.160 0.152 RESID 52 (I): 2.865 0.265 0.694 -1.853 -0.076 -0.126 RESID 53 (T): -7.409 0.309 0.547 -2.473 0.981 -0.787 RESID 54 (I): -4.802 0.104 2.062 2.261 -2.198 0.012 RESID 55 (T): -4.838 0.347 0.401 -1.055 0.831 0.366 RESID 56 (V): -6.010 -0.273 -0.293 -0.730 1.767 -0.370 RESID 57 (N): -1.365 -0.070 -0.538 -0.876 -0.351 -0.209 RESID 58 (Q): 0.627 -0.300 0.474 1.350 -2.487 0.329 RESID 59 (D): -0.375 -0.176 0.816 0.386 -2.688 0.093 RESID 60 (V): 1.075 -0.249 1.346 0.789 -0.964 0.042 RESID 61 (I): -0.193 -0.051 -0.077 -0.684 -1.164 0.890 RESID 62 (F): -1.131 -0.228 -0.800 1.258 0.031 -0.056 RESID 63 (Q): 2.779 0.303 -0.722 -0.129 -0.099 -0.349 RESID 64 (T): 1.064 -0.132 -2.180 -0.479 -2.747 -0.164 RESID 65 (F): 2.362 -0.187 -0.565 0.051 0.551 -0.267 RESID 66 (L): 2.218 -0.115 -0.726 ----- -0.868 -0.181 RESID 67 (F): 3.946 -0.855 ----- ----- -1.581 -0.525 RESID 68 (P): ----- -0.085 -0.986 -2.412 -0.119 ----- RESID 69 (L): 2.234 -0.258 ----- 0.319 -1.442 0.081 RESID 70 (K): 4.185 ----- ----- 0.137 -3.882 0.625 RESID 71 (R): 4.688 ----- 2.502 1.042 ----- -0.533 RESID 72 (D): -0.670 0.200 -0.093 -0.189 -0.496 -0.140 RESID 73 (F): 0.951 0.014 -0.082 1.079 0.952 -0.084 RESID 74 (E): 0.026 -0.052 0.597 0.989 -0.767 0.144 RESID 75 (K): -1.672 -0.012 -0.032 -0.130 0.133 0.357 RESID 76 (T): 1.021 0.015 -0.928 0.093 -0.170 -0.349 RESID 77 (V): 1.251 -0.157 -0.448 0.542 0.321 -0.152 RESID 78 (V): -0.915 0.049 0.282 0.840 0.453 -0.224 RESID 79 (A): -0.766 0.107 -2.646 0.167 0.057 -0.601 RESID 80 (A): -1.297 -0.777 1.341 -0.283 0.859 0.081 RESID 81 (L): 3.564 -0.165 0.440 1.121 0.950 1.207 RESID 82 (I): 0.631 0.189 1.248 -0.742 0.968 0.673 RESID 83 (Q): -0.359 0.277 1.313 0.387 0.695 0.473 RESID 84 (T): 3.475 -0.242 -0.419 0.973 -1.306 0.180 RESID 85 (E): 0.834 0.013 0.054 1.265 0.220 0.007 RESID 86 (E): -1.241 0.072 0.262 0.626 0.444 -0.370 RESID 87 (A): 0.167 0.045 2.075 0.383 0.550 0.705 RESID 88 (L): 1.725 -0.077 0.983 1.361 -0.174 0.883 RESID 89 (N): 0.951 0.126 0.228 -1.056 -0.197 -0.314 RESID 90 (R): 1.361 -0.213 0.789 1.812 -0.136 -0.031 RESID 91 (R): 0.172 -0.028 -0.401 -0.586 -0.447 0.132 RESID 92 (Q): 3.762 -0.234 -0.493 0.756 -1.431 -0.163 RESID 93 (I): -1.590 0.247 0.025 -2.497 1.240 0.167 RESID 94 (N): 1.251 0.308 -1.437 -2.535 0.116 0.203 RESID 95 (Q): 1.386 0.033 -1.196 -1.420 0.228 0.407 RESID 96 (A): -0.222 0.174 -1.240 -1.835 0.101 0.584 RESID 97 (L): 2.603 0.157 -0.259 -2.145 0.861 -0.441 RESID 98 (L): 2.530 0.278 -1.510 -1.886 0.409 0.504 RESID 99 (S): 1.873 0.248 -0.738 -2.241 0.611 -0.176 RESID 100 (T): -3.085 -0.187 0.386 -0.008 1.377 0.636 RESID 101 (G): -0.466 ----- -0.208 1.007 ----- 0.625 RESID 102 (D): 0.111 -0.069 -1.013 -0.203 -0.624 0.605 RESID 103 (L): 2.862 -0.158 1.784 -0.011 -0.478 0.035 RESID 104 (A): -0.327 -0.337 0.659 0.405 -0.106 -0.304 RESID 105 (H): -1.462 -0.111 -0.223 -2.306 -1.232 -0.070 RESID 106 (D): 3.254 -0.113 0.039 0.295 0.780 -0.035 RESID 107 (E): 1.726 0.027 0.400 -0.421 0.238 -0.380 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 103 Average Difference: -0.710 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 109 Average Difference: 0.023 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 101 Average Difference: -0.077 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 104 Average Difference: 0.046 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 100 Average Difference: 0.073 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 103 Average Difference: -0.119 +/- 0.478 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 119.090 0.323 RESID 2 (V): HA 4.132 4.132 4.374 -0.242 RESID 2 (V): C 175.957 175.957 175.342 0.615 RESID 2 (V): CA 62.517 62.517 63.187 -0.670 RESID 2 (V): CB 32.676 32.676 32.703 -0.027 RESID 2 (V): H 8.453 8.453 8.315 0.138 RESID 3 (E): N 125.255 125.255 121.478 3.777 RESID 3 (E): HA 4.348 4.348 4.685 -0.337 RESID 3 (E): C 176.154 176.154 175.184 0.970 RESID 3 (E): CA 56.469 56.469 56.385 0.084 RESID 3 (E): CB 30.382 30.382 30.515 -0.133 RESID 3 (E): H 8.587 8.587 7.973 0.614 RESID 4 (V): N 121.132 121.132 122.831 -1.699 RESID 4 (V): HA 4.121 4.121 4.270 -0.149 RESID 4 (V): C 175.762 175.762 176.387 -0.625 RESID 4 (V): CA 62.028 62.028 61.568 0.460 RESID 4 (V): CB 33.056 33.056 35.474 -2.417 RESID 4 (V): H 8.172 8.172 8.248 -0.076 RESID 5 (E): N 125.223 125.223 124.516 0.707 RESID 5 (E): HA 4.324 4.324 4.203 0.121 RESID 5 (E): C 176.006 176.006 175.883 0.123 RESID 5 (E): CA 56.389 56.389 56.765 -0.376 RESID 5 (E): CB 30.419 30.419 27.751 2.668 RESID 5 (E): H 8.472 8.472 8.789 -0.317 RESID 6 (V): N 123.435 123.435 121.289 2.146 RESID 6 (V): HA 4.436 4.436 3.923 0.513 RESID 6 (V): CA 59.746 59.746 64.802 -5.056 RESID 6 (V): CB 32.738 32.738 30.502 2.236 RESID 6 (V): H 8.288 8.288 8.096 0.192 RESID 7 (P): HA 4.436 4.436 4.594 -0.158 RESID 7 (P): C 177.461 177.461 176.501 0.960 RESID 7 (P): CA 63.345 63.345 62.358 0.988 RESID 7 (P): CB 32.304 32.304 32.774 -0.470 RESID 8 (G): N 108.925 108.925 106.489 2.436 RESID 8 (G): C 173.995 173.995 173.317 0.678 RESID 8 (G): CA 45.426 45.426 44.874 0.552 RESID 8 (G): H 8.334 8.334 8.223 0.111 RESID 9 (L): N 121.559 121.559 121.064 0.495 RESID 9 (L): HA 4.459 4.459 4.763 -0.303 RESID 9 (L): C 176.870 176.870 175.780 1.090 RESID 9 (L): CA 55.621 55.621 54.355 1.266 RESID 9 (L): CB 43.048 43.048 42.201 0.847 RESID 9 (L): H 8.150 8.150 8.512 -0.362 RESID 10 (L): N 122.690 122.690 122.581 0.109 RESID 10 (L): HA 5.161 5.161 4.418 0.743 RESID 10 (L): C 177.427 177.427 177.193 0.234 RESID 10 (L): CA 53.862 53.862 55.752 -1.890 RESID 10 (L): CB 43.648 43.648 41.822 1.826 RESID 10 (L): H 8.348 8.348 7.756 0.592 RESID 11 (T): N 124.118 124.118 119.612 4.506 RESID 11 (T): HA 4.295 4.295 4.557 -0.262 RESID 11 (T): C 172.853 172.853 174.012 -1.159 RESID 11 (T): CA 63.577 63.577 61.291 2.286 RESID 11 (T): CB 69.325 69.325 71.511 -2.186 RESID 11 (T): H 9.186 9.186 8.113 1.073 RESID 12 (D): N 127.226 127.226 126.460 0.766 RESID 12 (D): HA 4.297 4.297 3.862 0.435 RESID 12 (D): C 176.060 176.060 175.643 0.417 RESID 12 (D): CA 53.779 53.779 53.796 -0.017 RESID 12 (D): CB 39.044 39.044 38.300 0.744 RESID 12 (D): H 8.880 8.880 8.512 0.368 RESID 13 (H): N 127.146 127.146 119.370 7.776 RESID 13 (H): HA 5.308 5.308 4.275 1.033 RESID 13 (H): C 175.365 175.365 174.872 0.493 RESID 13 (H): CA 53.158 53.158 57.369 -4.211 RESID 13 (H): CB 28.954 28.954 30.257 -1.303 RESID 13 (H): H 8.867 8.867 8.012 0.855 RESID 14 (T): N 112.885 112.885 109.322 3.563 RESID 14 (T): HA 4.522 4.522 4.370 0.152 RESID 14 (T): C 174.626 174.626 174.070 0.556 RESID 14 (T): CA 63.245 63.245 61.337 1.909 RESID 14 (T): CB 70.178 70.178 69.632 0.546 RESID 14 (T): H 8.583 8.583 7.545 1.038 RESID 15 (V): N 113.207 113.207 122.717 -9.510 RESID 15 (V): HA 4.645 4.645 4.309 0.336 RESID 15 (V): C 175.216 175.216 174.390 0.826 RESID 15 (V): CA 62.263 62.263 61.528 0.735 RESID 15 (V): CB 35.380 35.380 32.800 2.580 RESID 15 (V): H 9.104 9.104 8.431 0.673 RESID 16 (S): N 122.970 122.970 115.382 7.588 RESID 16 (S): HA 4.196 4.196 4.711 -0.515 RESID 16 (S): C 174.515 174.515 175.760 -1.245 RESID 16 (S): CA 57.126 57.126 56.392 0.734 RESID 16 (S): CB 67.073 67.073 64.879 2.194 RESID 16 (S): H 9.340 9.340 7.625 1.715 RESID 17 (S): N 116.643 116.643 122.099 -5.456 RESID 17 (S): HA 4.157 4.157 4.351 -0.194 RESID 17 (S): C 176.576 176.576 175.605 0.971 RESID 17 (S): CA 62.451 62.451 61.023 1.428 RESID 17 (S): CB 62.539 62.539 62.948 -0.409 RESID 17 (S): H 8.926 8.926 8.875 0.051 RESID 18 (I): N 120.198 120.198 114.650 5.548 RESID 18 (I): HA 4.071 4.071 4.478 -0.407 RESID 18 (I): C 177.925 177.925 177.667 0.258 RESID 18 (I): CA 64.381 64.381 62.040 2.341 RESID 18 (I): CB 37.580 37.580 38.447 -0.867 RESID 18 (I): H 7.848 7.848 7.520 0.328 RESID 19 (G): N 111.905 111.905 108.583 3.322 RESID 19 (G): C 176.153 176.153 176.103 0.050 RESID 19 (G): CA 46.840 46.840 47.188 -0.348 RESID 19 (G): H 7.921 7.921 8.151 -0.230 RESID 20 (H): N 120.808 120.808 121.511 -0.703 RESID 20 (H): HA 4.762 4.762 4.487 0.275 RESID 20 (H): C 178.606 178.606 176.841 1.765 RESID 20 (H): CA 57.858 57.858 58.384 -0.526 RESID 20 (H): CB 27.715 27.715 30.238 -2.523 RESID 20 (H): H 8.842 8.842 8.529 0.313 RESID 21 (D): N 121.572 121.572 119.663 1.909 RESID 21 (D): HA 4.534 4.534 4.403 0.131 RESID 21 (D): C 179.630 179.630 178.618 1.012 RESID 21 (D): CA 57.505 57.505 57.509 -0.004 RESID 21 (D): CB 39.765 39.765 40.729 -0.964 RESID 21 (D): H 8.592 8.592 7.743 0.849 RESID 22 (F): N 123.889 123.889 122.632 1.257 RESID 22 (F): HA 4.095 4.095 4.133 -0.038 RESID 22 (F): C 175.647 175.647 176.647 -1.000 RESID 22 (F): CA 62.928 62.928 62.072 0.856 RESID 22 (F): CB 39.147 39.147 39.150 -0.003 RESID 22 (F): H 8.790 8.790 8.817 -0.027 RESID 23 (Y): N 119.855 119.855 120.183 -0.328 RESID 23 (Y): HA 3.781 3.781 4.028 -0.247 RESID 23 (Y): C 177.585 177.585 177.408 0.177 RESID 23 (Y): CA 62.973 62.973 63.098 -0.125 RESID 23 (Y): CB 38.379 38.379 38.625 -0.246 RESID 23 (Y): H 9.008 9.008 8.009 0.999 RESID 24 (R): N 120.673 120.673 118.581 2.092 RESID 24 (R): HA 3.718 3.718 3.928 -0.210 RESID 24 (R): C 177.149 177.149 178.781 -1.632 RESID 24 (R): CA 59.360 59.360 59.306 0.054 RESID 24 (R): CB 30.434 30.434 30.292 0.142 RESID 24 (R): H 8.576 8.576 7.736 0.840 RESID 25 (A): N 120.718 120.718 122.657 -1.939 RESID 25 (A): HA 4.111 4.111 4.112 -0.001 RESID 25 (A): C 179.502 179.502 179.128 0.374 RESID 25 (A): CA 54.810 54.810 54.804 0.006 RESID 25 (A): CB 19.390 19.390 18.600 0.790 RESID 25 (A): H 8.080 8.080 8.479 -0.399 RESID 26 (F): N 118.193 118.193 119.343 -1.150 RESID 26 (F): HA 3.498 3.498 3.877 -0.379 RESID 26 (F): C 177.120 177.120 176.839 0.281 RESID 26 (F): CA 61.297 61.297 60.595 0.702 RESID 26 (F): CB 39.907 39.907 38.982 0.925 RESID 26 (F): H 8.467 8.467 8.199 0.268 RESID 27 (S): N 112.572 112.572 113.940 -1.368 RESID 27 (S): HA 3.845 3.845 4.249 -0.404 RESID 27 (S): C 176.828 176.828 176.497 0.331 RESID 27 (S): CA 61.656 61.656 61.052 0.604 RESID 27 (S): CB 62.952 62.952 62.875 0.077 RESID 27 (S): H 8.477 8.477 8.050 0.427 RESID 28 (D): N 119.022 119.022 121.505 -2.483 RESID 28 (D): HA 4.424 4.424 4.509 -0.085 RESID 28 (D): C 177.325 177.325 177.333 -0.008 RESID 28 (D): CA 56.657 56.657 56.392 0.265 RESID 28 (D): CB 41.274 41.274 40.958 0.316 RESID 28 (D): H 8.019 8.019 8.006 0.013 RESID 29 (K): N 115.330 115.330 115.660 -0.330 RESID 29 (K): HA 4.359 4.359 4.380 -0.021 RESID 29 (K): C 175.910 175.910 176.348 -0.438 RESID 29 (K): CA 55.164 55.164 55.318 -0.154 RESID 29 (K): CB 35.310 35.310 32.670 2.640 RESID 29 (K): H 6.910 6.910 7.538 -0.628 RESID 30 (W): N 122.847 122.847 123.597 -0.750 RESID 30 (W): HA 4.177 4.177 4.103 0.074 RESID 30 (W): C 175.188 175.188 175.108 0.080 RESID 30 (W): CA 58.041 58.041 58.791 -0.750 RESID 30 (W): CB 29.920 29.920 29.596 0.324 RESID 30 (W): H 7.638 7.638 7.579 0.059 RESID 31 (E): N 128.182 128.182 126.071 2.111 RESID 31 (E): HA 4.159 4.159 3.948 0.211 RESID 31 (E): C 173.960 173.960 173.378 0.582 RESID 31 (E): CA 55.114 55.114 55.494 -0.380 RESID 31 (E): CB 31.083 31.083 31.155 -0.072 RESID 31 (E): H 7.426 7.426 7.360 0.066 RESID 32 (S): N 115.672 115.672 117.100 -1.428 RESID 32 (S): HA 4.100 4.100 4.635 -0.535 RESID 32 (S): C 173.864 173.864 173.512 0.352 RESID 32 (S): CA 57.344 57.344 57.650 -0.305 RESID 32 (S): CB 64.220 64.220 65.212 -0.992 RESID 32 (S): H 7.276 7.276 7.991 -0.715 RESID 33 (D): N 123.759 123.759 121.416 2.343 RESID 33 (D): HA 4.623 4.623 4.639 -0.016 RESID 33 (D): C 176.175 176.175 176.639 -0.464 RESID 33 (D): CA 54.129 54.129 54.752 -0.623 RESID 33 (D): CB 40.610 40.610 41.241 -0.631 RESID 33 (D): H 8.429 8.429 8.602 -0.173 RESID 34 (Y): N 122.283 122.283 118.504 3.779 RESID 34 (Y): HA 4.574 4.574 4.651 -0.077 RESID 34 (Y): C 177.025 177.025 176.365 0.660 RESID 34 (Y): CA 58.817 58.817 57.401 1.416 RESID 34 (Y): CB 39.134 39.134 39.439 -0.305 RESID 34 (Y): H 8.649 8.649 7.751 0.898 RESID 35 (T): N 116.852 116.852 112.942 3.910 RESID 35 (T): HA 4.311 4.311 4.108 0.203 RESID 35 (T): C 174.704 174.704 174.326 0.378 RESID 35 (T): CA 61.364 61.364 62.827 -1.462 RESID 35 (T): CB 69.454 69.454 68.793 0.661 RESID 35 (T): H 8.067 8.067 8.481 -0.414 RESID 36 (G): N 107.698 107.698 107.472 0.226 RESID 36 (G): C 171.455 171.455 174.178 -2.723 RESID 36 (G): CA 44.518 44.518 45.067 -0.549 RESID 36 (G): H 5.732 5.732 6.561 -0.829 RESID 37 (N): N 117.424 117.424 118.970 -1.546 RESID 37 (N): HA 4.985 4.985 4.712 0.273 RESID 37 (N): C 175.393 175.393 173.680 1.713 RESID 37 (N): CA 53.833 53.833 53.316 0.517 RESID 37 (N): CB 40.513 40.513 37.240 3.273 RESID 37 (N): H 8.346 8.346 8.507 -0.161 RESID 38 (L): N 126.809 126.809 118.556 8.253 RESID 38 (L): HA 4.998 4.998 5.627 -0.629 RESID 38 (L): C 175.770 175.770 175.312 0.458 RESID 38 (L): CA 55.014 55.014 52.807 2.207 RESID 38 (L): CB 45.066 45.066 45.660 -0.594 RESID 38 (L): H 8.469 8.469 7.778 0.691 RESID 39 (T): N 119.369 119.369 114.004 5.365 RESID 39 (T): HA 4.799 4.799 4.890 -0.091 RESID 39 (T): C 172.224 172.224 172.644 -0.420 RESID 39 (T): CA 61.958 61.958 60.584 1.374 RESID 39 (T): CB 70.327 70.327 72.011 -1.684 RESID 39 (T): H 8.849 8.849 8.855 -0.006 RESID 40 (I): N 125.490 125.490 123.634 1.856 RESID 40 (I): HA 4.520 4.520 4.383 0.137 RESID 40 (I): C 173.125 173.125 173.778 -0.653 RESID 40 (I): CA 61.181 61.181 60.308 0.873 RESID 40 (I): CB 37.450 37.450 40.399 -2.949 RESID 40 (I): H 8.562 8.562 7.939 0.623 RESID 41 (N): N 124.656 124.656 123.964 0.692 RESID 41 (N): HA 4.900 4.900 5.238 -0.338 RESID 41 (N): C 173.445 173.445 173.643 -0.198 RESID 41 (N): CA 52.079 52.079 51.743 0.336 RESID 41 (N): CB 42.116 42.116 42.195 -0.079 RESID 41 (N): H 9.173 9.173 8.624 0.549 RESID 42 (E): N 120.095 120.095 121.987 -1.892 RESID 42 (E): HA 5.385 5.385 5.246 0.139 RESID 42 (E): C 173.971 173.971 175.230 -1.259 RESID 42 (E): CA 54.130 54.130 54.654 -0.524 RESID 42 (E): CB 35.457 35.457 32.972 2.485 RESID 42 (E): H 7.741 7.741 8.642 -0.901 RESID 43 (R): N 127.178 127.178 121.649 5.529 RESID 43 (R): HA 5.033 5.033 4.813 0.220 RESID 43 (R): CA 52.695 52.695 52.356 0.339 RESID 43 (R): CB 32.488 32.488 32.624 -0.136 RESID 43 (R): H 9.039 9.039 8.702 0.337 RESID 44 (P): HA 4.727 4.727 4.627 0.100 RESID 44 (P): C 176.335 176.335 175.864 0.471 RESID 44 (P): CA 63.342 63.342 62.787 0.555 RESID 44 (P): CB 32.674 32.674 31.949 0.725 RESID 45 (S): N 117.089 117.089 122.629 -5.540 RESID 45 (S): HA 4.837 4.837 4.721 0.116 RESID 45 (S): C 174.334 174.334 174.492 -0.158 RESID 45 (S): CA 56.688 56.688 57.485 -0.797 RESID 45 (S): CB 64.628 64.628 64.836 -0.208 RESID 45 (S): H 8.497 8.497 8.915 -0.418 RESID 46 (A): N 126.901 126.901 128.189 -1.288 RESID 46 (A): HA 4.222 4.222 4.057 0.165 RESID 46 (A): C 178.171 178.171 178.501 -0.330 RESID 46 (A): CA 54.088 54.088 54.202 -0.114 RESID 46 (A): CB 18.592 18.592 18.959 -0.367 RESID 46 (A): H 8.780 8.780 8.735 0.045 RESID 47 (R): N 117.860 117.860 117.192 0.668 RESID 47 (R): HA 4.410 4.410 4.152 0.258 RESID 47 (R): C 175.674 175.674 176.535 -0.861 RESID 47 (R): CA 56.252 56.252 58.087 -1.835 RESID 47 (R): CB 30.586 30.586 29.635 0.951 RESID 47 (R): H 8.381 8.381 8.032 0.349 RESID 48 (A): N 121.099 121.099 117.425 3.674 RESID 48 (A): HA 4.419 4.419 4.613 -0.194 RESID 48 (A): C 176.874 176.874 175.920 0.954 RESID 48 (A): CA 53.268 53.268 52.232 1.036 RESID 48 (A): CB 19.781 19.781 21.529 -1.748 RESID 48 (A): H 8.012 8.012 8.118 -0.106 RESID 49 (G): N 106.126 106.126 107.312 -1.186 RESID 49 (G): C 172.803 172.803 172.079 0.724 RESID 49 (G): CA 44.490 44.490 46.063 -1.573 RESID 49 (G): H 7.946 7.946 8.531 -0.585 RESID 50 (S): N 113.972 113.972 116.198 -2.226 RESID 50 (S): HA 4.736 4.736 5.139 -0.403 RESID 50 (S): C 171.367 171.367 172.593 -1.226 RESID 50 (S): CA 57.165 57.165 56.201 0.964 RESID 50 (S): CB 66.797 66.797 66.257 0.540 RESID 50 (S): H 7.631 7.631 8.155 -0.524 RESID 51 (W): N 121.787 121.787 123.736 -1.949 RESID 51 (W): HA 4.856 4.856 4.171 0.685 RESID 51 (W): C 176.055 176.055 175.738 0.317 RESID 51 (W): CA 56.793 56.793 57.198 -0.405 RESID 51 (W): CB 30.534 30.534 30.474 0.059 RESID 51 (W): H 8.588 8.588 8.594 -0.006 RESID 52 (I): N 126.898 126.898 125.165 1.733 RESID 52 (I): HA 5.071 5.071 4.771 0.300 RESID 52 (I): C 175.754 175.754 175.119 0.635 RESID 52 (I): CA 56.733 56.733 58.561 -1.828 RESID 52 (I): CB 38.355 38.355 38.136 0.218 RESID 52 (I): H 8.963 8.963 9.071 -0.108 RESID 53 (T): N 116.271 116.271 123.686 -7.415 RESID 53 (T): HA 5.095 5.095 4.777 0.318 RESID 53 (T): C 173.382 173.382 172.808 0.574 RESID 53 (T): CA 59.290 59.290 61.761 -2.470 RESID 53 (T): CB 71.819 71.819 70.897 0.923 RESID 53 (T): H 8.371 8.371 9.149 -0.778 RESID 54 (I): N 124.947 124.947 129.634 -4.687 RESID 54 (I): HA 5.183 5.183 5.071 0.112 RESID 54 (I): C 175.952 175.952 173.874 2.078 RESID 54 (I): CA 60.594 60.594 58.300 2.294 RESID 54 (I): CB 38.617 38.617 40.844 -2.227 RESID 54 (I): H 9.056 9.056 9.021 0.035 RESID 55 (T): N 118.298 118.298 123.069 -4.771 RESID 55 (T): HA 5.458 5.458 5.095 0.363 RESID 55 (T): C 173.980 173.980 173.533 0.447 RESID 55 (T): CA 58.717 58.717 59.746 -1.029 RESID 55 (T): CB 71.839 71.839 71.004 0.835 RESID 55 (T): H 9.250 9.250 8.855 0.395 RESID 56 (V): N 120.047 120.047 125.870 -5.823 RESID 56 (V): HA 4.420 4.420 4.697 -0.277 RESID 56 (V): C 176.226 176.226 176.500 -0.274 RESID 56 (V): CA 61.041 61.041 61.645 -0.604 RESID 56 (V): CB 33.761 33.761 32.048 1.712 RESID 56 (V): H 8.435 8.435 8.798 -0.363 RESID 57 (N): N 125.479 125.479 126.851 -1.372 RESID 57 (N): HA 4.195 4.195 4.242 -0.047 RESID 57 (N): C 175.026 175.026 175.520 -0.494 RESID 57 (N): CA 55.696 55.696 56.547 -0.851 RESID 57 (N): CB 36.999 36.999 37.343 -0.344 RESID 57 (N): H 9.199 9.199 9.360 -0.161 RESID 58 (Q): N 116.897 116.897 116.257 0.640 RESID 58 (Q): HA 4.186 4.186 4.460 -0.274 RESID 58 (Q): C 175.237 175.237 174.760 0.477 RESID 58 (Q): CA 56.839 56.839 55.473 1.366 RESID 58 (Q): CB 28.583 28.583 31.055 -2.473 RESID 58 (Q): H 8.576 8.576 8.230 0.346 RESID 59 (D): N 122.465 122.465 122.813 -0.348 RESID 59 (D): HA 4.716 4.716 4.883 -0.167 RESID 59 (D): C 175.302 175.302 174.480 0.822 RESID 59 (D): CA 54.133 54.133 53.724 0.409 RESID 59 (D): CB 41.453 41.453 44.133 -2.679 RESID 59 (D): H 8.343 8.343 8.238 0.105 RESID 60 (V): N 124.577 124.577 123.515 1.062 RESID 60 (V): HA 3.877 3.877 4.124 -0.247 RESID 60 (V): C 176.802 176.802 175.559 1.243 RESID 60 (V): CA 63.781 63.781 62.953 0.828 RESID 60 (V): CB 31.734 31.734 32.722 -0.988 RESID 60 (V): H 8.754 8.754 8.725 0.029 RESID 61 (I): N 123.852 123.852 124.470 -0.618 RESID 61 (I): HA 4.519 4.519 4.569 -0.050 RESID 61 (I): C 175.073 175.073 175.143 -0.070 RESID 61 (I): CA 60.599 60.599 61.235 -0.636 RESID 61 (I): CB 38.970 38.970 40.204 -1.234 RESID 61 (I): H 8.984 8.984 8.065 0.919 RESID 62 (F): N 119.927 119.927 121.037 -1.110 RESID 62 (F): HA 4.646 4.646 4.871 -0.225 RESID 62 (F): C 171.958 171.958 172.757 -0.799 RESID 62 (F): CA 58.371 58.371 57.088 1.283 RESID 62 (F): CB 42.810 42.810 42.782 0.028 RESID 62 (F): H 7.557 7.557 7.602 -0.045 RESID 63 (Q): N 125.524 125.524 122.779 2.745 RESID 63 (Q): HA 5.109 5.109 4.789 0.320 RESID 63 (Q): C 172.837 172.837 173.556 -0.719 RESID 63 (Q): CA 53.762 53.762 53.888 -0.126 RESID 63 (Q): CB 32.680 32.680 32.781 -0.101 RESID 63 (Q): H 7.389 7.389 7.731 -0.342 RESID 64 (T): N 115.981 115.981 114.943 1.038 RESID 64 (T): HA 4.428 4.428 4.527 -0.099 RESID 64 (T): C 169.980 169.980 172.134 -2.154 RESID 64 (T): CA 60.555 60.555 61.037 -0.482 RESID 64 (T): CB 69.083 69.083 71.814 -2.731 RESID 64 (T): H 8.588 8.588 8.727 -0.139 RESID 65 (F): N 125.997 125.997 123.790 2.207 RESID 65 (F): HA 4.414 4.414 4.533 -0.119 RESID 65 (F): C 173.940 173.940 174.419 -0.479 RESID 65 (F): CA 57.250 57.250 57.217 0.033 RESID 65 (F): CB 40.713 40.713 40.057 0.656 RESID 65 (F): H 8.054 8.054 8.279 -0.225 RESID 66 (L): N 127.935 127.935 125.759 2.176 RESID 66 (L): HA 4.452 4.452 4.527 -0.075 RESID 66 (L): C 174.502 174.502 175.171 -0.669 RESID 66 (L): CB 43.609 43.609 44.506 -0.897 RESID 66 (L): H 8.383 8.383 8.542 -0.159 RESID 67 (F): N 123.162 123.162 119.306 3.856 RESID 67 (F): HA 4.624 4.624 5.444 -0.820 RESID 67 (F): CB 39.127 39.127 40.661 -1.534 RESID 67 (F): H 8.285 8.285 8.773 -0.488 RESID 68 (P): HA 4.447 4.447 4.510 -0.063 RESID 68 (P): C 175.918 175.918 177.104 -1.186 RESID 68 (P): CA 61.623 61.623 64.052 -2.429 RESID 68 (P): CB 32.221 32.221 32.324 -0.103 RESID 69 (L): N 121.360 121.360 119.616 1.744 RESID 69 (L): HA 4.194 4.194 4.331 -0.137 RESID 69 (L): CA 55.251 55.251 55.782 -0.531 RESID 69 (L): CB 40.677 40.677 42.137 -1.460 RESID 69 (L): H 8.300 8.300 8.262 0.038 RESID 70 (K): N 123.012 123.012 116.872 6.140 RESID 70 (K): CA 55.700 55.700 55.627 0.073 RESID 70 (K): CB 29.720 29.720 32.926 -3.206 RESID 70 (K): H 8.156 8.156 7.965 0.191 RESID 71 (R): N 125.250 125.250 120.406 4.844 RESID 71 (R): C 179.581 179.581 176.682 2.899 RESID 71 (R): CA 57.218 57.218 56.328 0.890 RESID 71 (R): H 8.279 8.279 8.857 -0.578 RESID 72 (D): N 119.355 119.355 120.336 -0.981 RESID 72 (D): HA 4.746 4.746 4.530 0.216 RESID 72 (D): C 177.124 177.124 177.426 -0.302 RESID 72 (D): CA 55.673 55.673 56.062 -0.389 RESID 72 (D): CB 40.047 40.047 40.445 -0.398 RESID 72 (D): H 8.182 8.182 8.398 -0.216 RESID 73 (F): N 122.846 122.846 121.850 0.996 RESID 73 (F): HA 4.130 4.130 4.106 0.024 RESID 73 (F): C 176.729 176.729 176.823 -0.094 RESID 73 (F): CA 63.022 63.022 62.107 0.915 RESID 73 (F): CB 40.204 40.204 39.208 0.996 RESID 73 (F): H 8.197 8.197 8.345 -0.148 RESID 74 (E): N 118.652 118.652 118.586 0.066 RESID 74 (E): HA 3.844 3.844 3.891 -0.047 RESID 74 (E): C 179.310 179.310 178.717 0.593 RESID 74 (E): CA 60.651 60.651 59.718 0.933 RESID 74 (E): CB 28.649 28.649 29.380 -0.731 RESID 74 (E): H 9.098 9.098 9.064 0.034 RESID 75 (K): N 117.836 117.836 119.418 -1.582 RESID 75 (K): HA 4.079 4.079 4.093 -0.014 RESID 75 (K): C 179.312 179.312 179.334 -0.022 RESID 75 (K): CA 59.280 59.280 59.413 -0.133 RESID 75 (K): CB 32.343 32.343 32.233 0.110 RESID 75 (K): H 8.078 8.078 7.744 0.334 RESID 76 (T): N 118.581 118.581 117.581 1.000 RESID 76 (T): HA 4.168 4.168 4.144 0.024 RESID 76 (T): C 175.873 175.873 176.793 -0.920 RESID 76 (T): CA 67.009 67.009 66.923 0.086 RESID 76 (T): CB 68.404 68.404 68.563 -0.159 RESID 76 (T): H 8.031 8.031 8.361 -0.330 RESID 77 (V): N 122.994 122.994 121.718 1.276 RESID 77 (V): HA 3.392 3.392 3.560 -0.168 RESID 77 (V): C 177.137 177.137 177.583 -0.446 RESID 77 (V): CA 67.455 67.455 66.912 0.543 RESID 77 (V): CB 31.573 31.573 31.253 0.320 RESID 77 (V): H 7.999 7.999 8.147 -0.148 RESID 78 (V): N 117.994 117.994 118.951 -0.957 RESID 78 (V): HA 3.548 3.548 3.500 0.048 RESID 78 (V): C 177.830 177.830 177.548 0.282 RESID 78 (V): CA 67.274 67.274 66.449 0.825 RESID 78 (V): CB 31.743 31.743 31.288 0.456 RESID 78 (V): H 7.745 7.745 7.954 -0.209 RESID 79 (A): N 120.460 120.460 121.223 -0.763 RESID 79 (A): HA 4.180 4.180 4.075 0.105 RESID 79 (A): C 176.512 176.512 179.147 -2.635 RESID 79 (A): CA 55.101 55.101 54.934 0.167 RESID 79 (A): CB 18.170 18.170 18.105 0.066 RESID 79 (A): H 7.844 7.844 8.466 -0.622 RESID 80 (A): N 119.351 119.351 120.693 -1.342 RESID 80 (A): HA 2.996 2.996 3.765 -0.769 RESID 80 (A): C 180.805 180.805 179.462 1.343 RESID 80 (A): CA 54.657 54.657 54.943 -0.285 RESID 80 (A): CB 19.358 19.358 18.490 0.868 RESID 80 (A): H 8.178 8.178 8.092 0.086 RESID 81 (L): N 123.041 123.041 119.481 3.560 RESID 81 (L): HA 3.864 3.864 4.033 -0.169 RESID 81 (L): C 179.526 179.526 179.084 0.442 RESID 81 (L): CA 58.885 58.885 57.764 1.121 RESID 81 (L): CB 42.551 42.551 41.601 0.950 RESID 81 (L): H 8.469 8.469 7.259 1.210 RESID 82 (I): N 119.350 119.350 118.770 0.580 RESID 82 (I): HA 3.827 3.827 3.633 0.194 RESID 82 (I): C 179.375 179.375 178.136 1.239 RESID 82 (I): CA 64.579 64.579 65.345 -0.766 RESID 82 (I): CB 38.614 38.614 37.643 0.971 RESID 82 (I): H 7.988 7.988 7.310 0.678 RESID 83 (Q): N 118.033 118.033 118.351 -0.318 RESID 83 (Q): HA 4.193 4.193 3.913 0.280 RESID 83 (Q): C 179.932 179.932 178.609 1.323 RESID 83 (Q): CA 59.163 59.163 58.764 0.399 RESID 83 (Q): CB 28.694 28.694 27.981 0.713 RESID 83 (Q): H 8.665 8.665 8.238 0.427 RESID 84 (T): N 118.583 118.583 115.150 3.433 RESID 84 (T): HA 3.813 3.813 4.044 -0.231 RESID 84 (T): C 175.824 175.824 176.231 -0.407 RESID 84 (T): CA 68.515 68.515 67.590 0.925 RESID 84 (T): CB 67.514 67.514 68.803 -1.289 RESID 84 (T): H 8.355 8.355 8.169 0.186 RESID 85 (E): N 121.547 121.547 120.560 0.987 RESID 85 (E): HA 4.173 4.173 4.086 0.087 RESID 85 (E): C 178.637 178.637 178.484 0.153 RESID 85 (E): CA 60.376 60.376 59.156 1.220 RESID 85 (E): CB 29.212 29.212 28.835 0.377 RESID 85 (E): H 7.846 7.846 7.852 -0.006 RESID 86 (E): N 118.203 118.203 119.435 -1.232 RESID 86 (E): HA 4.104 4.104 4.022 0.082 RESID 86 (E): C 179.080 179.080 178.826 0.254 RESID 86 (E): CA 59.684 59.684 59.061 0.623 RESID 86 (E): CB 29.558 29.558 29.106 0.452 RESID 86 (E): H 8.154 8.154 8.531 -0.377 RESID 87 (A): N 121.242 121.242 121.315 -0.073 RESID 87 (A): HA 4.176 4.176 4.146 0.030 RESID 87 (A): C 181.299 181.299 179.438 1.861 RESID 87 (A): CA 55.216 55.216 54.775 0.441 RESID 87 (A): CB 19.233 19.233 18.641 0.592 RESID 87 (A): H 8.181 8.181 7.470 0.711 RESID 88 (L): N 119.086 119.086 117.804 1.282 RESID 88 (L): HA 3.997 3.997 4.085 -0.088 RESID 88 (L): C 179.526 179.526 178.551 0.975 RESID 88 (L): CA 57.548 57.548 56.273 1.275 RESID 88 (L): CB 41.244 41.244 41.416 -0.172 RESID 88 (L): H 8.379 8.379 7.458 0.921 RESID 89 (N): N 119.429 119.429 118.256 1.173 RESID 89 (N): HA 4.567 4.567 4.442 0.125 RESID 89 (N): C 177.117 177.117 176.160 0.957 RESID 89 (N): CA 56.004 56.004 56.663 -0.659 RESID 89 (N): CB 38.349 38.349 38.476 -0.127 RESID 89 (N): H 8.271 8.271 8.616 -0.345 RESID 90 (R): N 118.735 118.735 116.762 1.973 RESID 90 (R): HA 4.153 4.153 4.391 -0.238 RESID 90 (R): C 177.836 177.836 177.058 0.778 RESID 90 (R): CA 58.574 58.574 56.734 1.840 RESID 90 (R): CB 30.230 30.230 30.744 -0.514 RESID 90 (R): H 8.010 8.010 7.830 0.180 RESID 91 (R): N 118.976 118.976 118.745 0.231 RESID 91 (R): HA 4.209 4.209 4.235 -0.026 RESID 91 (R): C 177.455 177.455 177.842 -0.387 RESID 91 (R): CA 58.026 58.026 58.594 -0.569 RESID 91 (R): CB 30.787 30.787 31.231 -0.444 RESID 91 (R): H 7.833 7.833 7.648 0.185 RESID 92 (Q): N 118.834 118.834 115.232 3.602 RESID 92 (Q): HA 4.257 4.257 4.489 -0.232 RESID 92 (Q): C 177.362 177.362 177.894 -0.532 RESID 92 (Q): CA 57.488 57.488 56.742 0.746 RESID 92 (Q): CB 29.132 29.132 30.591 -1.459 RESID 92 (Q): H 7.988 7.988 8.173 -0.185 RESID 93 (I): N 120.499 120.499 122.501 -2.002 RESID 93 (I): HA 4.016 4.016 3.718 0.298 RESID 93 (I): C 177.002 177.002 177.106 -0.104 RESID 93 (I): CA 62.861 62.861 64.918 -2.057 RESID 93 (I): CB 38.568 38.568 37.426 1.141 RESID 93 (I): H 7.976 7.976 7.939 0.037 RESID 94 (N): N 120.172 120.172 118.494 1.678 RESID 94 (N): HA 4.639 4.639 4.303 0.336 RESID 94 (N): C 176.336 176.336 177.745 -1.409 RESID 94 (N): CA 54.317 54.317 56.828 -2.511 RESID 94 (N): CB 38.600 38.600 38.270 0.330 RESID 94 (N): H 8.272 8.272 8.270 0.002 RESID 95 (Q): N 120.288 120.288 118.789 1.499 RESID 95 (Q): HA 4.180 4.180 4.130 0.050 RESID 95 (Q): C 176.701 176.701 177.825 -1.124 RESID 95 (Q): CA 57.179 57.179 58.536 -1.357 RESID 95 (Q): CB 28.996 28.996 28.762 0.234 RESID 95 (Q): H 8.303 8.303 7.799 0.504 RESID 96 (A): N 123.219 123.219 121.759 1.460 RESID 96 (A): HA 4.261 4.261 4.104 0.157 RESID 96 (A): C 178.429 178.429 178.757 -0.328 RESID 96 (A): CA 53.432 53.432 54.744 -1.312 RESID 96 (A): CB 18.773 18.773 18.803 -0.030 RESID 96 (A): H 8.112 8.112 7.470 0.642 RESID 97 (L): N 119.452 119.452 114.497 4.955 RESID 97 (L): HA 4.301 4.301 4.263 0.038 RESID 97 (L): C 177.834 177.834 178.022 -0.188 RESID 97 (L): CA 55.746 55.746 57.172 -1.426 RESID 97 (L): CB 42.290 42.290 41.848 0.442 RESID 97 (L): H 7.932 7.932 8.087 -0.155 RESID 98 (L): N 121.124 121.124 118.402 2.722 RESID 98 (L): HA 4.377 4.377 4.263 0.114 RESID 98 (L): C 177.729 177.729 178.803 -1.074 RESID 98 (L): CA 55.426 55.426 56.234 -0.808 RESID 98 (L): CB 42.406 42.406 42.499 -0.093 RESID 98 (L): H 7.947 7.947 7.420 0.527 RESID 99 (S): N 115.913 115.913 114.438 1.475 RESID 99 (S): HA 4.525 4.525 4.593 -0.068 RESID 99 (S): C 174.980 174.980 174.874 0.106 RESID 99 (S): CA 58.478 58.478 57.816 0.662 RESID 99 (S): CB 63.839 63.839 62.429 1.410 RESID 99 (S): H 8.238 8.238 8.035 0.203 RESID 100 (T): N 114.610 114.610 114.440 0.170 RESID 100 (T): HA 4.361 4.361 4.386 -0.025 RESID 100 (T): C 175.368 175.368 175.900 -0.532 RESID 100 (T): CA 62.195 62.195 62.188 0.007 RESID 100 (T): CB 69.794 69.794 68.973 0.821 RESID 100 (T): H 8.140 8.140 7.387 0.753 RESID 101 (G): N 110.650 110.650 109.912 0.738 RESID 101 (G): C 173.935 173.935 174.197 -0.262 RESID 101 (G): CA 45.493 45.493 44.741 0.752 RESID 101 (G): H 8.353 8.353 7.933 0.420 RESID 102 (D): N 120.512 120.512 119.011 1.501 RESID 102 (D): HA 4.603 4.603 4.141 0.462 RESID 102 (D): C 176.419 176.419 175.539 0.880 RESID 102 (D): CA 54.291 54.291 55.430 -1.139 RESID 102 (D): CB 41.277 41.277 41.193 0.084 RESID 102 (D): H 8.204 8.204 8.169 0.035 RESID 103 (L): N 122.331 122.331 120.804 1.527 RESID 103 (L): HA 4.258 4.258 4.320 -0.062 RESID 103 (L): C 177.394 177.394 176.536 0.858 RESID 103 (L): CA 55.528 55.528 55.921 -0.393 RESID 103 (L): CB 42.228 42.228 42.021 0.207 RESID 103 (L): H 8.170 8.170 8.169 0.001 RESID 104 (A): N 123.139 123.139 128.364 -5.225 RESID 104 (A): HA 4.200 4.200 4.347 -0.147 RESID 104 (A): C 177.730 177.730 176.099 1.631 RESID 104 (A): CA 52.774 52.774 51.927 0.847 RESID 104 (A): CB 19.005 19.005 18.847 0.158 RESID 104 (A): H 8.150 8.150 8.759 -0.609 RESID 105 (H): N 117.105 117.105 117.899 -0.794 RESID 105 (H): HA 4.641 4.641 4.568 0.073 RESID 105 (H): C 174.414 174.414 174.724 -0.310 RESID 105 (H): CA 55.520 55.520 56.636 -1.116 RESID 105 (H): CB 29.278 29.278 30.710 -1.432 RESID 105 (H): H 8.239 8.239 8.069 0.170 RESID 106 (D): N 121.315 121.315 123.704 -2.389 RESID 106 (D): HA 4.603 4.603 4.594 0.009 RESID 106 (D): C 176.370 176.370 175.964 0.406 RESID 106 (D): CA 54.319 54.319 54.821 -0.502 RESID 106 (D): CB 41.414 41.414 39.351 2.063 RESID 106 (D): H 8.298 8.298 8.884 -0.586 RESID 107 (E): N 121.228 121.228 119.252 1.976 RESID 107 (E): HA 4.108 4.108 3.792 0.316 RESID 107 (E): C 176.248 176.248 176.074 0.174 RESID 107 (E): CA 57.192 57.192 57.768 -0.576 RESID 107 (E): CB 30.095 30.095 29.369 0.726 RESID 107 (E): H 8.536 8.536 7.771 0.765 N HA C CA CB H RESID 3 (E): 3.777 -0.337 0.970 0.084 -0.133 0.614 RESID 4 (V): -1.699 -0.149 -0.625 0.460 -2.417 -0.076 RESID 5 (E): 0.707 0.121 0.123 -0.376 2.668 -0.317 RESID 6 (V): 2.146 0.513 ----- -5.056 2.236 0.192 RESID 7 (P): ----- -0.158 0.960 0.988 -0.470 ----- RESID 8 (G): 2.436 ----- 0.678 0.552 ----- 0.111 RESID 9 (L): 0.495 -0.303 1.090 1.266 0.847 -0.362 RESID 10 (L): 0.109 0.743 0.234 -1.890 1.826 0.592 RESID 11 (T): 4.506 -0.262 -1.159 2.286 -2.186 1.073 RESID 12 (D): 0.766 0.435 0.417 -0.017 0.744 0.368 RESID 13 (H): 7.776 1.033 0.493 -4.211 -1.303 0.855 RESID 14 (T): 3.563 0.152 0.556 1.909 0.546 1.038 RESID 15 (V): -9.510 0.336 0.826 0.735 2.580 0.673 RESID 16 (S): 7.588 -0.515 -1.245 0.734 2.194 1.715 RESID 17 (S): -5.456 -0.194 0.971 1.428 -0.409 0.051 RESID 18 (I): 5.548 -0.407 0.258 2.341 -0.867 0.328 RESID 19 (G): 3.322 ----- 0.050 -0.348 ----- -0.230 RESID 20 (H): -0.703 0.275 1.765 -0.526 -2.523 0.313 RESID 21 (D): 1.909 0.131 1.012 -0.004 -0.964 0.849 RESID 22 (F): 1.257 -0.038 -1.000 0.856 -0.003 -0.027 RESID 23 (Y): -0.328 -0.247 0.177 -0.125 -0.246 0.999 RESID 24 (R): 2.092 -0.210 -1.632 0.054 0.142 0.840 RESID 25 (A): -1.939 -0.001 0.374 0.006 0.790 -0.399 RESID 26 (F): -1.150 -0.379 0.281 0.702 0.925 0.268 RESID 27 (S): -1.368 -0.404 0.331 0.604 0.077 0.427 RESID 28 (D): -2.483 -0.085 -0.008 0.265 0.316 0.013 RESID 29 (K): -0.330 -0.021 -0.438 -0.154 2.640 -0.628 RESID 30 (W): -0.750 0.074 0.080 -0.750 0.324 0.059 RESID 31 (E): 2.111 0.211 0.582 -0.380 -0.072 0.066 RESID 32 (S): -1.428 -0.535 0.352 -0.305 -0.992 -0.715 RESID 33 (D): 2.343 -0.016 -0.464 -0.623 -0.631 -0.173 RESID 34 (Y): 3.779 -0.077 0.660 1.416 -0.305 0.898 RESID 35 (T): 3.910 0.203 0.378 -1.462 0.661 -0.414 RESID 36 (G): 0.226 ----- -2.723 -0.549 ----- -0.829 RESID 37 (N): -1.546 0.273 1.713 0.517 3.273 -0.161 RESID 38 (L): 8.253 -0.629 0.458 2.207 -0.594 0.691 RESID 39 (T): 5.365 -0.091 -0.420 1.374 -1.684 -0.006 RESID 40 (I): 1.856 0.137 -0.653 0.873 -2.949 0.623 RESID 41 (N): 0.692 -0.338 -0.198 0.336 -0.079 0.549 RESID 42 (E): -1.892 0.139 -1.259 -0.524 2.485 -0.901 RESID 43 (R): 5.529 0.220 ----- 0.339 -0.136 0.337 RESID 44 (P): ----- 0.100 0.471 0.555 0.725 ----- RESID 45 (S): -5.540 0.116 -0.158 -0.797 -0.208 -0.418 RESID 46 (A): -1.288 0.165 -0.330 -0.114 -0.367 0.045 RESID 47 (R): 0.668 0.258 -0.861 -1.835 0.951 0.349 RESID 48 (A): 3.674 -0.194 0.954 1.036 -1.748 -0.106 RESID 49 (G): -1.186 ----- 0.724 -1.573 ----- -0.585 RESID 50 (S): -2.226 -0.403 -1.226 0.964 0.540 -0.524 RESID 51 (W): -1.949 0.685 0.317 -0.405 0.059 -0.006 RESID 52 (I): 1.733 0.300 0.635 -1.828 0.218 -0.108 RESID 53 (T): -7.415 0.318 0.574 -2.470 0.923 -0.778 RESID 54 (I): -4.687 0.112 2.078 2.294 -2.227 0.035 RESID 55 (T): -4.771 0.363 0.447 -1.029 0.835 0.395 RESID 56 (V): -5.823 -0.277 -0.274 -0.604 1.712 -0.363 RESID 57 (N): -1.372 -0.047 -0.494 -0.851 -0.344 -0.161 RESID 58 (Q): 0.640 -0.274 0.477 1.366 -2.473 0.346 RESID 59 (D): -0.348 -0.167 0.822 0.409 -2.679 0.105 RESID 60 (V): 1.062 -0.247 1.243 0.828 -0.988 0.029 RESID 61 (I): -0.618 -0.050 -0.070 -0.636 -1.234 0.919 RESID 62 (F): -1.110 -0.225 -0.799 1.283 0.028 -0.045 RESID 63 (Q): 2.745 0.320 -0.719 -0.126 -0.101 -0.342 RESID 64 (T): 1.038 -0.099 -2.154 -0.482 -2.731 -0.139 RESID 65 (F): 2.207 -0.119 -0.479 0.033 0.656 -0.225 RESID 66 (L): 2.176 -0.075 -0.669 ----- -0.897 -0.159 RESID 67 (F): 3.856 -0.820 ----- ----- -1.534 -0.488 RESID 68 (P): ----- -0.063 -1.186 -2.429 -0.103 ----- RESID 69 (L): 1.744 -0.137 ----- -0.531 -1.460 0.038 RESID 70 (K): 6.140 ----- ----- 0.073 -3.206 0.191 RESID 71 (R): 4.844 ----- 2.899 0.890 ----- -0.578 RESID 72 (D): -0.981 0.216 -0.302 -0.389 -0.398 -0.216 RESID 73 (F): 0.996 0.024 -0.094 0.915 0.996 -0.148 RESID 74 (E): 0.066 -0.047 0.593 0.933 -0.731 0.034 RESID 75 (K): -1.582 -0.014 -0.022 -0.133 0.110 0.334 RESID 76 (T): 1.000 0.024 -0.920 0.086 -0.159 -0.330 RESID 77 (V): 1.276 -0.168 -0.446 0.543 0.320 -0.148 RESID 78 (V): -0.957 0.048 0.282 0.825 0.456 -0.209 RESID 79 (A): -0.763 0.105 -2.635 0.167 0.066 -0.622 RESID 80 (A): -1.342 -0.769 1.343 -0.285 0.868 0.086 RESID 81 (L): 3.560 -0.169 0.442 1.121 0.950 1.210 RESID 82 (I): 0.580 0.194 1.239 -0.766 0.971 0.678 RESID 83 (Q): -0.318 0.280 1.323 0.399 0.713 0.427 RESID 84 (T): 3.433 -0.231 -0.407 0.925 -1.289 0.186 RESID 85 (E): 0.987 0.087 0.153 1.220 0.377 -0.006 RESID 86 (E): -1.232 0.082 0.254 0.623 0.452 -0.377 RESID 87 (A): -0.073 0.030 1.861 0.441 0.592 0.711 RESID 88 (L): 1.282 -0.088 0.975 1.275 -0.172 0.921 RESID 89 (N): 1.173 0.125 0.957 -0.659 -0.127 -0.345 RESID 90 (R): 1.973 -0.238 0.778 1.840 -0.514 0.180 RESID 91 (R): 0.231 -0.026 -0.387 -0.569 -0.444 0.185 RESID 92 (Q): 3.602 -0.232 -0.532 0.746 -1.459 -0.185 RESID 93 (I): -2.002 0.298 -0.104 -2.057 1.141 0.037 RESID 94 (N): 1.678 0.336 -1.409 -2.511 0.330 0.002 RESID 95 (Q): 1.499 0.050 -1.124 -1.357 0.234 0.504 RESID 96 (A): 1.460 0.157 -0.328 -1.312 -0.030 0.642 RESID 97 (L): 4.955 0.038 -0.188 -1.426 0.442 -0.155 RESID 98 (L): 2.722 0.114 -1.074 -0.808 -0.093 0.527 RESID 99 (S): 1.475 -0.068 0.106 0.662 1.410 0.203 RESID 100 (T): 0.170 -0.025 -0.532 0.007 0.821 0.753 RESID 101 (G): 0.738 ----- -0.262 0.752 ----- 0.420 RESID 102 (D): 1.501 0.462 0.880 -1.139 0.084 0.035 RESID 103 (L): 1.527 -0.062 0.858 -0.393 0.207 0.001 RESID 104 (A): -5.225 -0.147 1.631 0.847 0.158 -0.609 RESID 105 (H): -0.794 0.073 -0.310 -1.116 -1.432 0.170 RESID 106 (D): -2.389 0.009 0.406 -0.502 2.063 -0.586 RESID 107 (E): 1.976 0.316 0.174 -0.576 0.726 0.765 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 103 Average Difference: -0.662 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 109 Average Difference: -0.001 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 101 Average Difference: -0.099 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 104 Average Difference: 0.032 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 100 Average Difference: 0.017 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 103 Average Difference: -0.116 +/- 0.498 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 118.540 0.873 RESID 2 (V): HA 4.132 4.132 4.450 -0.318 RESID 2 (V): C 175.957 175.957 175.896 0.061 RESID 2 (V): CA 62.517 62.517 61.751 0.766 RESID 2 (V): CB 32.676 32.676 33.328 -0.652 RESID 2 (V): H 8.453 8.453 8.119 0.334 RESID 3 (E): N 125.255 125.255 121.482 3.773 RESID 3 (E): HA 4.348 4.348 4.441 -0.093 RESID 3 (E): C 176.154 176.154 176.594 -0.440 RESID 3 (E): CA 56.469 56.469 55.786 0.683 RESID 3 (E): CB 30.382 30.382 29.772 0.610 RESID 3 (E): H 8.587 8.587 8.734 -0.147 RESID 4 (V): N 121.132 121.132 122.846 -1.714 RESID 4 (V): HA 4.121 4.121 3.952 0.169 RESID 4 (V): C 175.762 175.762 174.999 0.763 RESID 4 (V): CA 62.028 62.028 62.002 0.026 RESID 4 (V): CB 33.056 33.056 30.180 2.876 RESID 4 (V): H 8.172 8.172 7.807 0.365 RESID 5 (E): N 125.223 125.223 117.253 7.970 RESID 5 (E): HA 4.324 4.324 3.867 0.457 RESID 5 (E): C 176.006 176.006 176.268 -0.262 RESID 5 (E): CA 56.389 56.389 57.019 -0.630 RESID 5 (E): CB 30.419 30.419 28.107 2.312 RESID 5 (E): H 8.472 8.472 7.786 0.686 RESID 6 (V): N 123.435 123.435 117.718 5.717 RESID 6 (V): HA 4.436 4.436 3.922 0.514 RESID 6 (V): CA 59.746 59.746 64.653 -4.907 RESID 6 (V): CB 32.738 32.738 30.723 2.015 RESID 6 (V): H 8.288 8.288 8.197 0.091 RESID 7 (P): HA 4.436 4.436 4.604 -0.168 RESID 7 (P): C 177.461 177.461 176.498 0.963 RESID 7 (P): CA 63.345 63.345 62.334 1.011 RESID 7 (P): CB 32.304 32.304 32.840 -0.536 RESID 8 (G): N 108.925 108.925 106.376 2.549 RESID 8 (G): C 173.995 173.995 173.264 0.731 RESID 8 (G): CA 45.426 45.426 45.002 0.424 RESID 8 (G): H 8.334 8.334 8.220 0.114 RESID 9 (L): N 121.559 121.559 121.136 0.423 RESID 9 (L): HA 4.459 4.459 4.765 -0.306 RESID 9 (L): C 176.870 176.870 175.741 1.129 RESID 9 (L): CA 55.621 55.621 54.450 1.171 RESID 9 (L): CB 43.048 43.048 42.181 0.867 RESID 9 (L): H 8.150 8.150 8.539 -0.389 RESID 10 (L): N 122.690 122.690 122.578 0.112 RESID 10 (L): HA 5.161 5.161 4.436 0.725 RESID 10 (L): C 177.427 177.427 177.187 0.240 RESID 10 (L): CA 53.862 53.862 55.730 -1.868 RESID 10 (L): CB 43.648 43.648 41.865 1.783 RESID 10 (L): H 8.348 8.348 7.755 0.593 RESID 11 (T): N 124.118 124.118 119.266 4.852 RESID 11 (T): HA 4.295 4.295 4.557 -0.262 RESID 11 (T): C 172.853 172.853 173.996 -1.143 RESID 11 (T): CA 63.577 63.577 61.136 2.441 RESID 11 (T): CB 69.325 69.325 71.757 -2.432 RESID 11 (T): H 9.186 9.186 8.078 1.108 RESID 12 (D): N 127.226 127.226 125.454 1.772 RESID 12 (D): HA 4.297 4.297 3.858 0.439 RESID 12 (D): C 176.060 176.060 175.717 0.343 RESID 12 (D): CA 53.779 53.779 53.648 0.131 RESID 12 (D): CB 39.044 39.044 38.291 0.753 RESID 12 (D): H 8.880 8.880 8.470 0.410 RESID 13 (H): N 127.146 127.146 122.771 4.375 RESID 13 (H): HA 5.308 5.308 4.558 0.750 RESID 13 (H): C 175.365 175.365 173.764 1.601 RESID 13 (H): CA 53.158 53.158 56.330 -3.172 RESID 13 (H): CB 28.954 28.954 27.795 1.159 RESID 13 (H): H 8.867 8.867 8.057 0.810 RESID 14 (T): N 112.885 112.885 110.491 2.394 RESID 14 (T): HA 4.522 4.522 4.651 -0.129 RESID 14 (T): C 174.626 174.626 174.171 0.455 RESID 14 (T): CA 63.245 63.245 60.755 2.490 RESID 14 (T): CB 70.178 70.178 70.707 -0.529 RESID 14 (T): H 8.583 8.583 7.749 0.834 RESID 15 (V): N 113.207 113.207 120.381 -7.174 RESID 15 (V): HA 4.645 4.645 4.535 0.110 RESID 15 (V): C 175.216 175.216 174.552 0.664 RESID 15 (V): CA 62.263 62.263 61.529 0.734 RESID 15 (V): CB 35.380 35.380 32.546 2.834 RESID 15 (V): H 9.104 9.104 8.323 0.781 RESID 16 (S): N 122.970 122.970 115.996 6.974 RESID 16 (S): HA 4.196 4.196 4.837 -0.641 RESID 16 (S): C 174.515 174.515 175.207 -0.692 RESID 16 (S): CA 57.126 57.126 56.447 0.679 RESID 16 (S): CB 67.073 67.073 66.133 0.940 RESID 16 (S): H 9.340 9.340 7.642 1.698 RESID 17 (S): N 116.643 116.643 117.204 -0.561 RESID 17 (S): HA 4.157 4.157 4.140 0.017 RESID 17 (S): C 176.576 176.576 176.263 0.313 RESID 17 (S): CA 62.451 62.451 61.436 1.015 RESID 17 (S): CB 62.539 62.539 62.906 -0.367 RESID 17 (S): H 8.926 8.926 8.858 0.068 RESID 18 (I): N 120.198 120.198 117.047 3.151 RESID 18 (I): HA 4.071 4.071 4.251 -0.180 RESID 18 (I): C 177.925 177.925 177.737 0.188 RESID 18 (I): CA 64.381 64.381 62.586 1.795 RESID 18 (I): CB 37.580 37.580 37.568 0.012 RESID 18 (I): H 7.848 7.848 7.632 0.216 RESID 19 (G): N 111.905 111.905 109.049 2.856 RESID 19 (G): C 176.153 176.153 175.843 0.310 RESID 19 (G): CA 46.840 46.840 47.330 -0.490 RESID 19 (G): H 7.921 7.921 8.203 -0.282 RESID 20 (H): N 120.808 120.808 121.592 -0.784 RESID 20 (H): HA 4.762 4.762 4.553 0.209 RESID 20 (H): C 178.606 178.606 177.265 1.341 RESID 20 (H): CA 57.858 57.858 59.506 -1.648 RESID 20 (H): CB 27.715 27.715 30.219 -2.504 RESID 20 (H): H 8.842 8.842 8.645 0.197 RESID 21 (D): N 121.572 121.572 119.888 1.684 RESID 21 (D): HA 4.534 4.534 4.469 0.065 RESID 21 (D): C 179.630 179.630 178.542 1.088 RESID 21 (D): CA 57.505 57.505 56.950 0.555 RESID 21 (D): CB 39.765 39.765 40.536 -0.771 RESID 21 (D): H 8.592 8.592 7.780 0.812 RESID 22 (F): N 123.889 123.889 122.729 1.160 RESID 22 (F): HA 4.095 4.095 4.154 -0.059 RESID 22 (F): C 175.647 175.647 176.699 -1.052 RESID 22 (F): CA 62.928 62.928 62.093 0.835 RESID 22 (F): CB 39.147 39.147 39.249 -0.102 RESID 22 (F): H 8.790 8.790 9.032 -0.242 RESID 23 (Y): N 119.855 119.855 120.106 -0.251 RESID 23 (Y): HA 3.781 3.781 3.986 -0.205 RESID 23 (Y): C 177.585 177.585 177.339 0.246 RESID 23 (Y): CA 62.973 62.973 63.008 -0.035 RESID 23 (Y): CB 38.379 38.379 38.526 -0.147 RESID 23 (Y): H 9.008 9.008 8.011 0.997 RESID 24 (R): N 120.673 120.673 118.417 2.256 RESID 24 (R): HA 3.718 3.718 3.831 -0.113 RESID 24 (R): C 177.149 177.149 178.716 -1.567 RESID 24 (R): CA 59.360 59.360 59.182 0.178 RESID 24 (R): CB 30.434 30.434 30.257 0.177 RESID 24 (R): H 8.576 8.576 7.625 0.951 RESID 25 (A): N 120.718 120.718 122.713 -1.995 RESID 25 (A): HA 4.111 4.111 4.103 0.008 RESID 25 (A): C 179.502 179.502 179.075 0.427 RESID 25 (A): CA 54.810 54.810 54.837 -0.027 RESID 25 (A): CB 19.390 19.390 18.576 0.814 RESID 25 (A): H 8.080 8.080 8.444 -0.364 RESID 26 (F): N 118.193 118.193 119.164 -0.971 RESID 26 (F): HA 3.498 3.498 3.840 -0.342 RESID 26 (F): C 177.120 177.120 176.838 0.282 RESID 26 (F): CA 61.297 61.297 61.162 0.135 RESID 26 (F): CB 39.907 39.907 39.252 0.656 RESID 26 (F): H 8.467 8.467 8.215 0.252 RESID 27 (S): N 112.572 112.572 113.853 -1.281 RESID 27 (S): HA 3.845 3.845 4.255 -0.410 RESID 27 (S): C 176.828 176.828 176.455 0.373 RESID 27 (S): CA 61.656 61.656 61.031 0.625 RESID 27 (S): CB 62.952 62.952 62.856 0.096 RESID 27 (S): H 8.477 8.477 8.049 0.428 RESID 28 (D): N 119.022 119.022 121.534 -2.512 RESID 28 (D): HA 4.424 4.424 4.500 -0.076 RESID 28 (D): C 177.325 177.325 177.330 -0.005 RESID 28 (D): CA 56.657 56.657 56.412 0.245 RESID 28 (D): CB 41.274 41.274 40.952 0.322 RESID 28 (D): H 8.019 8.019 8.086 -0.067 RESID 29 (K): N 115.330 115.330 115.310 0.020 RESID 29 (K): HA 4.359 4.359 4.330 0.029 RESID 29 (K): C 175.910 175.910 176.342 -0.432 RESID 29 (K): CA 55.164 55.164 55.259 -0.095 RESID 29 (K): CB 35.310 35.310 32.745 2.565 RESID 29 (K): H 6.910 6.910 7.506 -0.596 RESID 30 (W): N 122.847 122.847 124.203 -1.356 RESID 30 (W): HA 4.177 4.177 4.091 0.086 RESID 30 (W): C 175.188 175.188 175.274 -0.086 RESID 30 (W): CA 58.041 58.041 58.637 -0.596 RESID 30 (W): CB 29.920 29.920 29.816 0.104 RESID 30 (W): H 7.638 7.638 7.635 0.003 RESID 31 (E): N 128.182 128.182 125.632 2.550 RESID 31 (E): HA 4.159 4.159 4.120 0.039 RESID 31 (E): C 173.960 173.960 174.019 -0.059 RESID 31 (E): CA 55.114 55.114 55.251 -0.137 RESID 31 (E): CB 31.083 31.083 31.047 0.036 RESID 31 (E): H 7.426 7.426 7.518 -0.092 RESID 32 (S): N 115.672 115.672 118.896 -3.224 RESID 32 (S): HA 4.100 4.100 4.580 -0.480 RESID 32 (S): C 173.864 173.864 173.635 0.229 RESID 32 (S): CA 57.344 57.344 57.322 0.022 RESID 32 (S): CB 64.220 64.220 65.429 -1.209 RESID 32 (S): H 7.276 7.276 7.918 -0.642 RESID 33 (D): N 123.759 123.759 121.238 2.521 RESID 33 (D): HA 4.623 4.623 4.624 -0.001 RESID 33 (D): C 176.175 176.175 176.515 -0.340 RESID 33 (D): CA 54.129 54.129 54.420 -0.291 RESID 33 (D): CB 40.610 40.610 41.409 -0.799 RESID 33 (D): H 8.429 8.429 8.612 -0.183 RESID 34 (Y): N 122.283 122.283 118.282 4.001 RESID 34 (Y): HA 4.574 4.574 4.592 -0.018 RESID 34 (Y): C 177.025 177.025 175.824 1.201 RESID 34 (Y): CA 58.817 58.817 57.774 1.043 RESID 34 (Y): CB 39.134 39.134 38.832 0.302 RESID 34 (Y): H 8.649 8.649 7.737 0.912 RESID 35 (T): N 116.852 116.852 112.377 4.475 RESID 35 (T): HA 4.311 4.311 4.147 0.164 RESID 35 (T): C 174.704 174.704 174.141 0.563 RESID 35 (T): CA 61.364 61.364 63.066 -1.702 RESID 35 (T): CB 69.454 69.454 68.821 0.633 RESID 35 (T): H 8.067 8.067 8.437 -0.370 RESID 36 (G): N 107.698 107.698 107.336 0.362 RESID 36 (G): C 171.455 171.455 174.219 -2.764 RESID 36 (G): CA 44.518 44.518 45.088 -0.570 RESID 36 (G): H 5.732 5.732 6.629 -0.897 RESID 37 (N): N 117.424 117.424 118.946 -1.522 RESID 37 (N): HA 4.985 4.985 4.731 0.254 RESID 37 (N): C 175.393 175.393 173.668 1.725 RESID 37 (N): CA 53.833 53.833 53.255 0.578 RESID 37 (N): CB 40.513 40.513 37.278 3.235 RESID 37 (N): H 8.346 8.346 8.497 -0.151 RESID 38 (L): N 126.809 126.809 118.646 8.163 RESID 38 (L): HA 4.998 4.998 5.647 -0.649 RESID 38 (L): C 175.770 175.770 175.358 0.412 RESID 38 (L): CA 55.014 55.014 52.828 2.186 RESID 38 (L): CB 45.066 45.066 45.585 -0.519 RESID 38 (L): H 8.469 8.469 7.774 0.695 RESID 39 (T): N 119.369 119.369 114.223 5.146 RESID 39 (T): HA 4.799 4.799 4.918 -0.119 RESID 39 (T): C 172.224 172.224 172.675 -0.451 RESID 39 (T): CA 61.958 61.958 60.596 1.362 RESID 39 (T): CB 70.327 70.327 72.064 -1.737 RESID 39 (T): H 8.849 8.849 8.876 -0.027 RESID 40 (I): N 125.490 125.490 123.977 1.513 RESID 40 (I): HA 4.520 4.520 4.391 0.129 RESID 40 (I): C 173.125 173.125 173.761 -0.636 RESID 40 (I): CA 61.181 61.181 60.314 0.867 RESID 40 (I): CB 37.450 37.450 40.328 -2.878 RESID 40 (I): H 8.562 8.562 7.938 0.624 RESID 41 (N): N 124.656 124.656 124.195 0.461 RESID 41 (N): HA 4.900 4.900 5.667 -0.767 RESID 41 (N): C 173.445 173.445 174.015 -0.570 RESID 41 (N): CA 52.079 52.079 51.749 0.330 RESID 41 (N): CB 42.116 42.116 42.402 -0.286 RESID 41 (N): H 9.173 9.173 8.810 0.363 RESID 42 (E): N 120.095 120.095 121.742 -1.647 RESID 42 (E): HA 5.385 5.385 5.503 -0.118 RESID 42 (E): C 173.971 173.971 175.642 -1.671 RESID 42 (E): CA 54.130 54.130 54.645 -0.514 RESID 42 (E): CB 35.457 35.457 33.304 2.153 RESID 42 (E): H 7.741 7.741 8.713 -0.972 RESID 43 (R): N 127.178 127.178 121.815 5.363 RESID 43 (R): HA 5.033 5.033 4.860 0.173 RESID 43 (R): CA 52.695 52.695 52.312 0.383 RESID 43 (R): CB 32.488 32.488 32.173 0.315 RESID 43 (R): H 9.039 9.039 8.908 0.131 RESID 44 (P): HA 4.727 4.727 4.636 0.091 RESID 44 (P): C 176.335 176.335 176.250 0.085 RESID 44 (P): CA 63.342 63.342 62.886 0.456 RESID 44 (P): CB 32.674 32.674 32.140 0.534 RESID 45 (S): N 117.089 117.089 122.941 -5.852 RESID 45 (S): HA 4.837 4.837 4.736 0.101 RESID 45 (S): C 174.334 174.334 174.531 -0.197 RESID 45 (S): CA 56.688 56.688 57.449 -0.761 RESID 45 (S): CB 64.628 64.628 64.173 0.455 RESID 45 (S): H 8.497 8.497 8.931 -0.434 RESID 46 (A): N 126.901 126.901 127.368 -0.467 RESID 46 (A): HA 4.222 4.222 4.016 0.206 RESID 46 (A): C 178.171 178.171 178.609 -0.438 RESID 46 (A): CA 54.088 54.088 54.209 -0.121 RESID 46 (A): CB 18.592 18.592 18.965 -0.373 RESID 46 (A): H 8.780 8.780 8.699 0.081 RESID 47 (R): N 117.860 117.860 117.344 0.516 RESID 47 (R): HA 4.410 4.410 4.161 0.249 RESID 47 (R): C 175.674 175.674 176.589 -0.915 RESID 47 (R): CA 56.252 56.252 58.234 -1.982 RESID 47 (R): CB 30.586 30.586 29.678 0.908 RESID 47 (R): H 8.381 8.381 8.059 0.322 RESID 48 (A): N 121.099 121.099 117.382 3.717 RESID 48 (A): HA 4.419 4.419 4.553 -0.134 RESID 48 (A): C 176.874 176.874 175.762 1.112 RESID 48 (A): CA 53.268 53.268 52.175 1.093 RESID 48 (A): CB 19.781 19.781 21.503 -1.722 RESID 48 (A): H 8.012 8.012 8.141 -0.129 RESID 49 (G): N 106.126 106.126 106.910 -0.784 RESID 49 (G): C 172.803 172.803 171.837 0.966 RESID 49 (G): CA 44.490 44.490 45.955 -1.465 RESID 49 (G): H 7.946 7.946 8.200 -0.254 RESID 50 (S): N 113.972 113.972 115.687 -1.715 RESID 50 (S): HA 4.736 4.736 5.389 -0.653 RESID 50 (S): C 171.367 171.367 172.958 -1.591 RESID 50 (S): CA 57.165 57.165 56.524 0.641 RESID 50 (S): CB 66.797 66.797 66.290 0.507 RESID 50 (S): H 7.631 7.631 7.691 -0.060 RESID 51 (W): N 121.787 121.787 125.135 -3.348 RESID 51 (W): HA 4.856 4.856 5.093 -0.237 RESID 51 (W): C 176.055 176.055 175.844 0.211 RESID 51 (W): CA 56.793 56.793 57.167 -0.374 RESID 51 (W): CB 30.534 30.534 30.787 -0.253 RESID 51 (W): H 8.588 8.588 9.146 -0.558 RESID 52 (I): N 126.898 126.898 126.733 0.165 RESID 52 (I): HA 5.071 5.071 4.895 0.176 RESID 52 (I): C 175.754 175.754 175.452 0.302 RESID 52 (I): CA 56.733 56.733 58.701 -1.968 RESID 52 (I): CB 38.355 38.355 37.717 0.638 RESID 52 (I): H 8.963 8.963 9.234 -0.271 RESID 53 (T): N 116.271 116.271 123.790 -7.519 RESID 53 (T): HA 5.095 5.095 4.806 0.289 RESID 53 (T): C 173.382 173.382 172.901 0.481 RESID 53 (T): CA 59.290 59.290 61.837 -2.547 RESID 53 (T): CB 71.819 71.819 70.999 0.820 RESID 53 (T): H 8.371 8.371 9.193 -0.822 RESID 54 (I): N 124.947 124.947 129.650 -4.703 RESID 54 (I): HA 5.183 5.183 5.109 0.074 RESID 54 (I): C 175.952 175.952 173.921 2.031 RESID 54 (I): CA 60.594 60.594 58.368 2.226 RESID 54 (I): CB 38.617 38.617 40.795 -2.178 RESID 54 (I): H 9.056 9.056 9.042 0.014 RESID 55 (T): N 118.298 118.298 123.125 -4.827 RESID 55 (T): HA 5.458 5.458 5.116 0.342 RESID 55 (T): C 173.980 173.980 173.573 0.407 RESID 55 (T): CA 58.717 58.717 59.768 -1.051 RESID 55 (T): CB 71.839 71.839 71.024 0.815 RESID 55 (T): H 9.250 9.250 8.878 0.372 RESID 56 (V): N 120.047 120.047 126.017 -5.970 RESID 56 (V): HA 4.420 4.420 4.714 -0.294 RESID 56 (V): C 176.226 176.226 176.543 -0.317 RESID 56 (V): CA 61.041 61.041 61.715 -0.674 RESID 56 (V): CB 33.761 33.761 31.962 1.799 RESID 56 (V): H 8.435 8.435 8.801 -0.366 RESID 57 (N): N 125.479 125.479 126.865 -1.386 RESID 57 (N): HA 4.195 4.195 4.251 -0.056 RESID 57 (N): C 175.026 175.026 175.551 -0.525 RESID 57 (N): CA 55.696 55.696 56.562 -0.867 RESID 57 (N): CB 36.999 36.999 37.348 -0.349 RESID 57 (N): H 9.199 9.199 9.391 -0.192 RESID 58 (Q): N 116.897 116.897 116.214 0.683 RESID 58 (Q): HA 4.186 4.186 4.472 -0.286 RESID 58 (Q): C 175.237 175.237 174.770 0.467 RESID 58 (Q): CA 56.839 56.839 55.484 1.355 RESID 58 (Q): CB 28.583 28.583 31.057 -2.474 RESID 58 (Q): H 8.576 8.576 8.240 0.336 RESID 59 (D): N 122.465 122.465 122.872 -0.407 RESID 59 (D): HA 4.716 4.716 4.893 -0.177 RESID 59 (D): C 175.302 175.302 174.515 0.787 RESID 59 (D): CA 54.133 54.133 53.729 0.404 RESID 59 (D): CB 41.453 41.453 44.081 -2.628 RESID 59 (D): H 8.343 8.343 8.237 0.106 RESID 60 (V): N 124.577 124.577 123.714 0.863 RESID 60 (V): HA 3.877 3.877 4.143 -0.266 RESID 60 (V): C 176.802 176.802 175.544 1.258 RESID 60 (V): CA 63.781 63.781 63.012 0.769 RESID 60 (V): CB 31.734 31.734 32.720 -0.986 RESID 60 (V): H 8.754 8.754 8.745 0.009 RESID 61 (I): N 123.852 123.852 124.328 -0.476 RESID 61 (I): HA 4.519 4.519 4.568 -0.049 RESID 61 (I): C 175.073 175.073 175.088 -0.015 RESID 61 (I): CA 60.599 60.599 61.212 -0.613 RESID 61 (I): CB 38.970 38.970 40.204 -1.234 RESID 61 (I): H 8.984 8.984 8.077 0.907 RESID 62 (F): N 119.927 119.927 120.753 -0.826 RESID 62 (F): HA 4.646 4.646 4.868 -0.222 RESID 62 (F): C 171.958 171.958 172.826 -0.868 RESID 62 (F): CA 58.371 58.371 57.420 0.951 RESID 62 (F): CB 42.810 42.810 42.729 0.081 RESID 62 (F): H 7.557 7.557 7.606 -0.049 RESID 63 (Q): N 125.524 125.524 122.451 3.073 RESID 63 (Q): HA 5.109 5.109 4.778 0.331 RESID 63 (Q): C 172.837 172.837 173.514 -0.677 RESID 63 (Q): CA 53.762 53.762 53.923 -0.161 RESID 63 (Q): CB 32.680 32.680 32.779 -0.098 RESID 63 (Q): H 7.389 7.389 7.579 -0.190 RESID 64 (T): N 115.981 115.981 114.929 1.052 RESID 64 (T): HA 4.428 4.428 4.422 0.006 RESID 64 (T): C 169.980 169.980 172.005 -2.025 RESID 64 (T): CA 60.555 60.555 60.968 -0.412 RESID 64 (T): CB 69.083 69.083 71.714 -2.631 RESID 64 (T): H 8.588 8.588 8.769 -0.181 RESID 65 (F): N 125.997 125.997 125.234 0.763 RESID 65 (F): HA 4.414 4.414 4.443 -0.029 RESID 65 (F): C 173.940 173.940 174.078 -0.138 RESID 65 (F): CA 57.250 57.250 55.444 1.806 RESID 65 (F): CB 40.713 40.713 39.061 1.652 RESID 65 (F): H 8.054 8.054 8.152 -0.098 RESID 66 (L): N 127.935 127.935 127.365 0.570 RESID 66 (L): HA 4.452 4.452 4.375 0.077 RESID 66 (L): C 174.502 174.502 175.129 -0.627 RESID 66 (L): CB 43.609 43.609 43.860 -0.251 RESID 66 (L): H 8.383 8.383 8.523 -0.140 RESID 67 (F): N 123.162 123.162 119.153 4.009 RESID 67 (F): HA 4.624 4.624 4.807 -0.183 RESID 67 (F): CB 39.127 39.127 40.731 -1.604 RESID 67 (F): H 8.285 8.285 8.673 -0.388 RESID 68 (P): HA 4.447 4.447 4.447 -0.000 RESID 68 (P): C 175.918 175.918 176.967 -1.049 RESID 68 (P): CA 61.623 61.623 64.105 -2.482 RESID 68 (P): CB 32.221 32.221 32.312 -0.091 RESID 69 (L): N 121.360 121.360 119.621 1.739 RESID 69 (L): HA 4.194 4.194 4.361 -0.167 RESID 69 (L): CA 55.251 55.251 55.398 -0.147 RESID 69 (L): CB 40.677 40.677 42.354 -1.677 RESID 69 (L): H 8.300 8.300 8.143 0.157 RESID 70 (K): N 123.012 123.012 118.810 4.202 RESID 70 (K): CA 55.700 55.700 56.133 -0.433 RESID 70 (K): CB 29.720 29.720 33.165 -3.445 RESID 70 (K): H 8.156 8.156 7.744 0.412 RESID 71 (R): N 125.250 125.250 123.989 1.261 RESID 71 (R): C 179.581 179.581 176.488 3.093 RESID 71 (R): CA 57.218 57.218 56.526 0.692 RESID 71 (R): H 8.279 8.279 8.781 -0.502 RESID 72 (D): N 119.355 119.355 120.358 -1.003 RESID 72 (D): HA 4.746 4.746 4.466 0.280 RESID 72 (D): C 177.124 177.124 177.088 0.036 RESID 72 (D): CA 55.673 55.673 55.831 -0.158 RESID 72 (D): CB 40.047 40.047 40.398 -0.351 RESID 72 (D): H 8.182 8.182 8.138 0.044 RESID 73 (F): N 122.846 122.846 121.718 1.128 RESID 73 (F): HA 4.130 4.130 4.057 0.073 RESID 73 (F): C 176.729 176.729 176.777 -0.048 RESID 73 (F): CA 63.022 63.022 62.370 0.652 RESID 73 (F): CB 40.204 40.204 39.160 1.044 RESID 73 (F): H 8.197 8.197 7.978 0.219 RESID 74 (E): N 118.652 118.652 118.569 0.083 RESID 74 (E): HA 3.844 3.844 3.866 -0.022 RESID 74 (E): C 179.310 179.310 178.687 0.623 RESID 74 (E): CA 60.651 60.651 59.706 0.945 RESID 74 (E): CB 28.649 28.649 29.346 -0.697 RESID 74 (E): H 9.098 9.098 9.067 0.031 RESID 75 (K): N 117.836 117.836 119.396 -1.560 RESID 75 (K): HA 4.079 4.079 4.073 0.006 RESID 75 (K): C 179.312 179.312 179.311 0.001 RESID 75 (K): CA 59.280 59.280 59.396 -0.116 RESID 75 (K): CB 32.343 32.343 32.206 0.137 RESID 75 (K): H 8.078 8.078 7.725 0.353 RESID 76 (T): N 118.581 118.581 117.540 1.041 RESID 76 (T): HA 4.168 4.168 4.120 0.048 RESID 76 (T): C 175.873 175.873 176.773 -0.900 RESID 76 (T): CA 67.009 67.009 66.899 0.110 RESID 76 (T): CB 68.404 68.404 68.538 -0.134 RESID 76 (T): H 8.031 8.031 8.401 -0.370 RESID 77 (V): N 122.994 122.994 121.633 1.361 RESID 77 (V): HA 3.392 3.392 3.499 -0.107 RESID 77 (V): C 177.137 177.137 177.559 -0.422 RESID 77 (V): CA 67.455 67.455 66.846 0.609 RESID 77 (V): CB 31.573 31.573 31.223 0.350 RESID 77 (V): H 7.999 7.999 8.090 -0.091 RESID 78 (V): N 117.994 117.994 118.954 -0.960 RESID 78 (V): HA 3.548 3.548 3.485 0.063 RESID 78 (V): C 177.830 177.830 177.522 0.308 RESID 78 (V): CA 67.274 67.274 66.430 0.844 RESID 78 (V): CB 31.743 31.743 31.275 0.468 RESID 78 (V): H 7.745 7.745 7.989 -0.244 RESID 79 (A): N 120.460 120.460 121.182 -0.722 RESID 79 (A): HA 4.180 4.180 4.059 0.121 RESID 79 (A): C 176.512 176.512 179.125 -2.613 RESID 79 (A): CA 55.101 55.101 54.913 0.188 RESID 79 (A): CB 18.170 18.170 18.085 0.085 RESID 79 (A): H 7.844 7.844 8.417 -0.573 RESID 80 (A): N 119.351 119.351 120.661 -1.310 RESID 80 (A): HA 2.996 2.996 3.627 -0.631 RESID 80 (A): C 180.805 180.805 179.436 1.369 RESID 80 (A): CA 54.657 54.657 54.874 -0.217 RESID 80 (A): CB 19.358 19.358 18.443 0.915 RESID 80 (A): H 8.178 8.178 7.977 0.201 RESID 81 (L): N 123.041 123.041 119.471 3.570 RESID 81 (L): HA 3.864 3.864 3.999 -0.135 RESID 81 (L): C 179.526 179.526 179.080 0.446 RESID 81 (L): CA 58.885 58.885 57.733 1.152 RESID 81 (L): CB 42.551 42.551 41.597 0.953 RESID 81 (L): H 8.469 8.469 7.230 1.239 RESID 82 (I): N 119.350 119.350 118.412 0.938 RESID 82 (I): HA 3.827 3.827 3.564 0.263 RESID 82 (I): C 179.375 179.375 178.178 1.197 RESID 82 (I): CA 64.579 64.579 65.394 -0.815 RESID 82 (I): CB 38.614 38.614 37.679 0.935 RESID 82 (I): H 7.988 7.988 7.259 0.729 RESID 83 (Q): N 118.033 118.033 118.414 -0.381 RESID 83 (Q): HA 4.193 4.193 3.936 0.257 RESID 83 (Q): C 179.932 179.932 178.637 1.295 RESID 83 (Q): CA 59.163 59.163 58.813 0.350 RESID 83 (Q): CB 28.694 28.694 28.056 0.638 RESID 83 (Q): H 8.665 8.665 8.193 0.472 RESID 84 (T): N 118.583 118.583 115.411 3.172 RESID 84 (T): HA 3.813 3.813 4.061 -0.248 RESID 84 (T): C 175.824 175.824 176.246 -0.422 RESID 84 (T): CA 68.515 68.515 67.602 0.913 RESID 84 (T): CB 67.514 67.514 68.791 -1.277 RESID 84 (T): H 8.355 8.355 8.245 0.110 RESID 85 (E): N 121.547 121.547 120.795 0.752 RESID 85 (E): HA 4.173 4.173 4.139 0.034 RESID 85 (E): C 178.637 178.637 178.603 0.034 RESID 85 (E): CA 60.376 60.376 59.142 1.234 RESID 85 (E): CB 29.212 29.212 29.015 0.197 RESID 85 (E): H 7.846 7.846 7.798 0.048 RESID 86 (E): N 118.203 118.203 119.328 -1.125 RESID 86 (E): HA 4.104 4.104 4.047 0.057 RESID 86 (E): C 179.080 179.080 178.863 0.217 RESID 86 (E): CA 59.684 59.684 58.877 0.807 RESID 86 (E): CB 29.558 29.558 29.060 0.498 RESID 86 (E): H 8.154 8.154 8.532 -0.378 RESID 87 (A): N 121.242 121.242 121.771 -0.529 RESID 87 (A): HA 4.176 4.176 4.147 0.029 RESID 87 (A): C 181.299 181.299 179.420 1.879 RESID 87 (A): CA 55.216 55.216 54.854 0.362 RESID 87 (A): CB 19.233 19.233 18.635 0.598 RESID 87 (A): H 8.181 8.181 7.515 0.666 RESID 88 (L): N 119.086 119.086 117.836 1.250 RESID 88 (L): HA 3.997 3.997 4.074 -0.077 RESID 88 (L): C 179.526 179.526 178.320 1.206 RESID 88 (L): CA 57.548 57.548 56.217 1.331 RESID 88 (L): CB 41.244 41.244 41.342 -0.098 RESID 88 (L): H 8.379 8.379 7.526 0.853 RESID 89 (N): N 119.429 119.429 118.216 1.213 RESID 89 (N): HA 4.567 4.567 4.450 0.117 RESID 89 (N): C 177.117 177.117 175.384 1.733 RESID 89 (N): CA 56.004 56.004 56.232 -0.228 RESID 89 (N): CB 38.349 38.349 38.345 0.004 RESID 89 (N): H 8.271 8.271 8.687 -0.416 RESID 90 (R): N 118.735 118.735 114.090 4.645 RESID 90 (R): HA 4.153 4.153 4.521 -0.368 RESID 90 (R): C 177.836 177.836 176.958 0.878 RESID 90 (R): CA 58.574 58.574 56.069 2.506 RESID 90 (R): CB 30.230 30.230 30.377 -0.147 RESID 90 (R): H 8.010 8.010 7.569 0.441 RESID 91 (R): N 118.976 118.976 120.093 -1.117 RESID 91 (R): HA 4.209 4.209 4.322 -0.113 RESID 91 (R): C 177.455 177.455 177.790 -0.335 RESID 91 (R): CA 58.026 58.026 58.467 -0.441 RESID 91 (R): CB 30.787 30.787 31.521 -0.734 RESID 91 (R): H 7.833 7.833 7.918 -0.085 RESID 92 (Q): N 118.834 118.834 115.796 3.038 RESID 92 (Q): HA 4.257 4.257 4.519 -0.262 RESID 92 (Q): C 177.362 177.362 177.612 -0.250 RESID 92 (Q): CA 57.488 57.488 56.879 0.609 RESID 92 (Q): CB 29.132 29.132 30.755 -1.623 RESID 92 (Q): H 7.988 7.988 8.106 -0.118 RESID 93 (I): N 120.499 120.499 121.779 -1.280 RESID 93 (I): HA 4.016 4.016 3.748 0.268 RESID 93 (I): C 177.002 177.002 176.928 0.074 RESID 93 (I): CA 62.861 62.861 65.061 -2.200 RESID 93 (I): CB 38.568 38.568 37.476 1.092 RESID 93 (I): H 7.976 7.976 7.886 0.090 RESID 94 (N): N 120.172 120.172 118.946 1.226 RESID 94 (N): HA 4.639 4.639 4.306 0.333 RESID 94 (N): C 176.336 176.336 177.737 -1.401 RESID 94 (N): CA 54.317 54.317 57.077 -2.760 RESID 94 (N): CB 38.600 38.600 38.547 0.053 RESID 94 (N): H 8.272 8.272 8.428 -0.156 RESID 95 (Q): N 120.288 120.288 119.210 1.078 RESID 95 (Q): HA 4.180 4.180 4.083 0.097 RESID 95 (Q): C 176.701 176.701 177.963 -1.262 RESID 95 (Q): CA 57.179 57.179 58.600 -1.421 RESID 95 (Q): CB 28.996 28.996 28.667 0.329 RESID 95 (Q): H 8.303 8.303 7.592 0.711 RESID 96 (A): N 123.219 123.219 122.436 0.783 RESID 96 (A): HA 4.261 4.261 4.083 0.178 RESID 96 (A): C 178.429 178.429 179.878 -1.449 RESID 96 (A): CA 53.432 53.432 55.038 -1.606 RESID 96 (A): CB 18.773 18.773 18.660 0.113 RESID 96 (A): H 8.112 8.112 7.530 0.582 RESID 97 (L): N 119.452 119.452 117.277 2.175 RESID 97 (L): HA 4.301 4.301 4.064 0.237 RESID 97 (L): C 177.834 177.834 178.940 -1.106 RESID 97 (L): CA 55.746 55.746 57.876 -2.130 RESID 97 (L): CB 42.290 42.290 41.465 0.825 RESID 97 (L): H 7.932 7.932 8.374 -0.442 RESID 98 (L): N 121.124 121.124 121.395 -0.271 RESID 98 (L): HA 4.377 4.377 4.205 0.172 RESID 98 (L): C 177.729 177.729 178.458 -0.729 RESID 98 (L): CA 55.426 55.426 57.039 -1.613 RESID 98 (L): CB 42.406 42.406 41.920 0.486 RESID 98 (L): H 7.947 7.947 7.790 0.157 RESID 99 (S): N 115.913 115.913 116.146 -0.233 RESID 99 (S): HA 4.525 4.525 4.444 0.081 RESID 99 (S): C 174.980 174.980 173.546 1.434 RESID 99 (S): CA 58.478 58.478 58.406 0.072 RESID 99 (S): CB 63.839 63.839 62.328 1.511 RESID 99 (S): H 8.238 8.238 7.898 0.340 RESID 100 (T): N 114.610 114.610 114.514 0.096 RESID 100 (T): HA 4.361 4.361 4.035 0.326 RESID 100 (T): C 175.368 175.368 174.496 0.872 RESID 100 (T): CA 62.195 62.195 63.422 -1.227 RESID 100 (T): CB 69.794 69.794 67.009 2.785 RESID 100 (T): H 8.140 8.140 7.722 0.418 RESID 101 (G): N 110.650 110.650 108.112 2.538 RESID 101 (G): C 173.935 173.935 174.180 -0.245 RESID 101 (G): CA 45.493 45.493 44.654 0.839 RESID 101 (G): H 8.353 8.353 7.877 0.476 RESID 102 (D): N 120.512 120.512 119.993 0.519 RESID 102 (D): HA 4.603 4.603 4.664 -0.061 RESID 102 (D): C 176.419 176.419 177.511 -1.092 RESID 102 (D): CA 54.291 54.291 54.451 -0.160 RESID 102 (D): CB 41.277 41.277 41.879 -0.602 RESID 102 (D): H 8.204 8.204 7.983 0.221 RESID 103 (L): N 122.331 122.331 119.271 3.060 RESID 103 (L): HA 4.258 4.258 4.097 0.161 RESID 103 (L): C 177.394 177.394 175.213 2.181 RESID 103 (L): CA 55.528 55.528 55.164 0.364 RESID 103 (L): CB 42.228 42.228 42.401 -0.173 RESID 103 (L): H 8.170 8.170 7.906 0.264 RESID 104 (A): N 123.139 123.139 119.580 3.559 RESID 104 (A): HA 4.200 4.200 4.601 -0.401 RESID 104 (A): C 177.730 177.730 176.084 1.646 RESID 104 (A): CA 52.774 52.774 51.527 1.247 RESID 104 (A): CB 19.005 19.005 19.758 -0.753 RESID 104 (A): H 8.150 8.150 8.184 -0.034 RESID 105 (H): N 117.105 117.105 118.310 -1.205 RESID 105 (H): HA 4.641 4.641 4.645 -0.004 RESID 105 (H): C 174.414 174.414 175.318 -0.904 RESID 105 (H): CA 55.520 55.520 54.025 1.495 RESID 105 (H): CB 29.278 29.278 28.993 0.285 RESID 105 (H): H 8.239 8.239 7.765 0.474 RESID 106 (D): N 121.315 121.315 124.214 -2.899 RESID 106 (D): HA 4.603 4.603 4.393 0.210 RESID 106 (D): C 176.370 176.370 176.328 0.042 RESID 106 (D): CA 54.319 54.319 54.894 -0.575 RESID 106 (D): CB 41.414 41.414 40.035 1.379 RESID 106 (D): H 8.298 8.298 8.943 -0.645 RESID 107 (E): N 121.228 121.228 117.248 3.980 RESID 107 (E): HA 4.108 4.108 3.992 0.116 RESID 107 (E): C 176.248 176.248 175.979 0.269 RESID 107 (E): CA 57.192 57.192 57.943 -0.751 RESID 107 (E): CB 30.095 30.095 29.987 0.108 RESID 107 (E): H 8.536 8.536 8.774 -0.238 N HA C CA CB H RESID 3 (E): 3.773 -0.093 -0.440 0.683 0.610 -0.147 RESID 4 (V): -1.714 0.169 0.763 0.026 2.876 0.365 RESID 5 (E): 7.970 0.457 -0.262 -0.630 2.312 0.686 RESID 6 (V): 5.717 0.514 ----- -4.907 2.015 0.091 RESID 7 (P): ----- -0.168 0.963 1.011 -0.536 ----- RESID 8 (G): 2.549 ----- 0.731 0.424 ----- 0.114 RESID 9 (L): 0.423 -0.306 1.129 1.171 0.867 -0.389 RESID 10 (L): 0.112 0.725 0.240 -1.868 1.783 0.593 RESID 11 (T): 4.852 -0.262 -1.143 2.441 -2.432 1.108 RESID 12 (D): 1.772 0.439 0.343 0.131 0.753 0.410 RESID 13 (H): 4.375 0.750 1.601 -3.172 1.159 0.810 RESID 14 (T): 2.394 -0.129 0.455 2.490 -0.529 0.834 RESID 15 (V): -7.174 0.110 0.664 0.734 2.834 0.781 RESID 16 (S): 6.974 -0.641 -0.692 0.679 0.940 1.698 RESID 17 (S): -0.561 0.017 0.313 1.015 -0.367 0.068 RESID 18 (I): 3.151 -0.180 0.188 1.795 0.012 0.216 RESID 19 (G): 2.856 ----- 0.310 -0.490 ----- -0.282 RESID 20 (H): -0.784 0.209 1.341 -1.648 -2.504 0.197 RESID 21 (D): 1.684 0.065 1.088 0.555 -0.771 0.812 RESID 22 (F): 1.160 -0.059 -1.052 0.835 -0.102 -0.242 RESID 23 (Y): -0.251 -0.205 0.246 -0.035 -0.147 0.997 RESID 24 (R): 2.256 -0.113 -1.567 0.178 0.177 0.951 RESID 25 (A): -1.995 0.008 0.427 -0.027 0.814 -0.364 RESID 26 (F): -0.971 -0.342 0.282 0.135 0.656 0.252 RESID 27 (S): -1.281 -0.410 0.373 0.625 0.096 0.428 RESID 28 (D): -2.512 -0.076 -0.005 0.245 0.322 -0.067 RESID 29 (K): 0.020 0.029 -0.432 -0.095 2.565 -0.596 RESID 30 (W): -1.356 0.086 -0.086 -0.596 0.104 0.003 RESID 31 (E): 2.550 0.039 -0.059 -0.137 0.036 -0.092 RESID 32 (S): -3.224 -0.480 0.229 0.022 -1.209 -0.642 RESID 33 (D): 2.521 -0.001 -0.340 -0.291 -0.799 -0.183 RESID 34 (Y): 4.001 -0.018 1.201 1.043 0.302 0.912 RESID 35 (T): 4.475 0.164 0.563 -1.702 0.633 -0.370 RESID 36 (G): 0.362 ----- -2.764 -0.570 ----- -0.897 RESID 37 (N): -1.522 0.254 1.725 0.578 3.235 -0.151 RESID 38 (L): 8.163 -0.649 0.412 2.186 -0.519 0.695 RESID 39 (T): 5.146 -0.119 -0.451 1.362 -1.737 -0.027 RESID 40 (I): 1.513 0.129 -0.636 0.867 -2.878 0.624 RESID 41 (N): 0.461 -0.767 -0.570 0.330 -0.286 0.363 RESID 42 (E): -1.647 -0.118 -1.671 -0.514 2.153 -0.972 RESID 43 (R): 5.363 0.173 ----- 0.383 0.315 0.131 RESID 44 (P): ----- 0.091 0.085 0.456 0.534 ----- RESID 45 (S): -5.852 0.101 -0.197 -0.761 0.455 -0.434 RESID 46 (A): -0.467 0.206 -0.438 -0.121 -0.373 0.081 RESID 47 (R): 0.516 0.249 -0.915 -1.982 0.908 0.322 RESID 48 (A): 3.717 -0.134 1.112 1.093 -1.722 -0.129 RESID 49 (G): -0.784 ----- 0.966 -1.465 ----- -0.254 RESID 50 (S): -1.715 -0.653 -1.591 0.641 0.507 -0.060 RESID 51 (W): -3.348 -0.237 0.211 -0.374 -0.253 -0.558 RESID 52 (I): 0.165 0.176 0.302 -1.968 0.638 -0.271 RESID 53 (T): -7.519 0.289 0.481 -2.547 0.820 -0.822 RESID 54 (I): -4.703 0.074 2.031 2.226 -2.178 0.014 RESID 55 (T): -4.827 0.342 0.407 -1.051 0.815 0.372 RESID 56 (V): -5.970 -0.294 -0.317 -0.674 1.799 -0.366 RESID 57 (N): -1.386 -0.056 -0.525 -0.867 -0.349 -0.192 RESID 58 (Q): 0.683 -0.286 0.467 1.355 -2.474 0.336 RESID 59 (D): -0.407 -0.177 0.787 0.404 -2.628 0.106 RESID 60 (V): 0.863 -0.266 1.258 0.769 -0.986 0.009 RESID 61 (I): -0.476 -0.049 -0.015 -0.613 -1.234 0.907 RESID 62 (F): -0.826 -0.222 -0.868 0.951 0.081 -0.049 RESID 63 (Q): 3.073 0.331 -0.677 -0.161 -0.098 -0.190 RESID 64 (T): 1.052 0.006 -2.025 -0.412 -2.631 -0.181 RESID 65 (F): 0.763 -0.029 -0.138 1.806 1.652 -0.098 RESID 66 (L): 0.570 0.077 -0.627 ----- -0.251 -0.140 RESID 67 (F): 4.009 -0.183 ----- ----- -1.604 -0.388 RESID 68 (P): ----- -0.000 -1.049 -2.482 -0.091 ----- RESID 69 (L): 1.739 -0.167 ----- -0.147 -1.677 0.157 RESID 70 (K): 4.202 ----- ----- -0.433 -3.445 0.412 RESID 71 (R): 1.261 ----- 3.093 0.692 ----- -0.502 RESID 72 (D): -1.003 0.280 0.036 -0.158 -0.351 0.044 RESID 73 (F): 1.128 0.073 -0.048 0.652 1.044 0.219 RESID 74 (E): 0.083 -0.022 0.623 0.945 -0.697 0.031 RESID 75 (K): -1.560 0.006 0.001 -0.116 0.137 0.353 RESID 76 (T): 1.041 0.048 -0.900 0.110 -0.134 -0.370 RESID 77 (V): 1.361 -0.107 -0.422 0.609 0.350 -0.091 RESID 78 (V): -0.960 0.063 0.308 0.844 0.468 -0.244 RESID 79 (A): -0.722 0.121 -2.613 0.188 0.085 -0.573 RESID 80 (A): -1.310 -0.631 1.369 -0.217 0.915 0.201 RESID 81 (L): 3.570 -0.135 0.446 1.152 0.953 1.239 RESID 82 (I): 0.938 0.263 1.197 -0.815 0.935 0.729 RESID 83 (Q): -0.381 0.257 1.295 0.350 0.638 0.472 RESID 84 (T): 3.172 -0.248 -0.422 0.913 -1.277 0.110 RESID 85 (E): 0.752 0.034 0.034 1.234 0.197 0.048 RESID 86 (E): -1.125 0.057 0.217 0.807 0.498 -0.378 RESID 87 (A): -0.529 0.029 1.879 0.362 0.598 0.666 RESID 88 (L): 1.250 -0.077 1.206 1.331 -0.098 0.853 RESID 89 (N): 1.213 0.117 1.733 -0.228 0.004 -0.416 RESID 90 (R): 4.645 -0.368 0.878 2.506 -0.147 0.441 RESID 91 (R): -1.117 -0.113 -0.335 -0.441 -0.734 -0.085 RESID 92 (Q): 3.038 -0.262 -0.250 0.609 -1.623 -0.118 RESID 93 (I): -1.280 0.268 0.074 -2.200 1.092 0.090 RESID 94 (N): 1.226 0.333 -1.401 -2.760 0.053 -0.156 RESID 95 (Q): 1.078 0.097 -1.262 -1.421 0.329 0.711 RESID 96 (A): 0.783 0.178 -1.449 -1.606 0.113 0.582 RESID 97 (L): 2.175 0.237 -1.106 -2.130 0.825 -0.442 RESID 98 (L): -0.271 0.172 -0.729 -1.613 0.486 0.157 RESID 99 (S): -0.233 0.081 1.434 0.072 1.511 0.340 RESID 100 (T): 0.096 0.326 0.872 -1.227 2.785 0.418 RESID 101 (G): 2.538 ----- -0.245 0.839 ----- 0.476 RESID 102 (D): 0.519 -0.061 -1.092 -0.160 -0.602 0.221 RESID 103 (L): 3.060 0.161 2.181 0.364 -0.173 0.264 RESID 104 (A): 3.559 -0.401 1.646 1.247 -0.753 -0.034 RESID 105 (H): -1.205 -0.004 -0.904 1.495 0.285 0.474 RESID 106 (D): -2.899 0.210 0.042 -0.575 1.379 -0.645 RESID 107 (E): 3.980 0.116 0.269 -0.751 0.108 -0.238 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 103 Average Difference: -0.713 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 109 Average Difference: 0.008 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 101 Average Difference: -0.098 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 104 Average Difference: -0.005 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 100 Average Difference: -0.075 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 103 Average Difference: -0.121 +/- 0.488 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 119.972 -0.559 RESID 2 (V): HA 4.132 4.132 3.818 0.314 RESID 2 (V): C 175.957 175.957 175.069 0.888 RESID 2 (V): CA 62.517 62.517 63.099 -0.582 RESID 2 (V): CB 32.676 32.676 31.432 1.244 RESID 2 (V): H 8.453 8.453 8.024 0.429 RESID 3 (E): N 125.255 125.255 119.790 5.465 RESID 3 (E): HA 4.348 4.348 4.552 -0.204 RESID 3 (E): C 176.154 176.154 175.790 0.364 RESID 3 (E): CA 56.469 56.469 56.013 0.456 RESID 3 (E): CB 30.382 30.382 30.452 -0.070 RESID 3 (E): H 8.587 8.587 8.340 0.247 RESID 4 (V): N 121.132 121.132 120.567 0.565 RESID 4 (V): HA 4.121 4.121 4.230 -0.109 RESID 4 (V): C 175.762 175.762 175.587 0.175 RESID 4 (V): CA 62.028 62.028 61.403 0.625 RESID 4 (V): CB 33.056 33.056 34.188 -1.132 RESID 4 (V): H 8.172 8.172 7.619 0.553 RESID 5 (E): N 125.223 125.223 124.849 0.374 RESID 5 (E): HA 4.324 4.324 4.282 0.042 RESID 5 (E): C 176.006 176.006 176.146 -0.140 RESID 5 (E): CA 56.389 56.389 56.613 -0.224 RESID 5 (E): CB 30.419 30.419 28.016 2.403 RESID 5 (E): H 8.472 8.472 8.754 -0.282 RESID 6 (V): N 123.435 123.435 121.145 2.290 RESID 6 (V): HA 4.436 4.436 3.940 0.496 RESID 6 (V): CA 59.746 59.746 64.647 -4.901 RESID 6 (V): CB 32.738 32.738 30.790 1.948 RESID 6 (V): H 8.288 8.288 8.046 0.242 RESID 7 (P): HA 4.436 4.436 4.604 -0.168 RESID 7 (P): C 177.461 177.461 176.473 0.988 RESID 7 (P): CA 63.345 63.345 62.319 1.026 RESID 7 (P): CB 32.304 32.304 32.778 -0.473 RESID 8 (G): N 108.925 108.925 106.408 2.517 RESID 8 (G): C 173.995 173.995 173.289 0.706 RESID 8 (G): CA 45.426 45.426 44.941 0.485 RESID 8 (G): H 8.334 8.334 8.220 0.114 RESID 9 (L): N 121.559 121.559 121.142 0.417 RESID 9 (L): HA 4.459 4.459 4.759 -0.300 RESID 9 (L): C 176.870 176.870 175.741 1.129 RESID 9 (L): CA 55.621 55.621 54.411 1.210 RESID 9 (L): CB 43.048 43.048 42.200 0.848 RESID 9 (L): H 8.150 8.150 8.515 -0.365 RESID 10 (L): N 122.690 122.690 122.517 0.173 RESID 10 (L): HA 5.161 5.161 4.415 0.746 RESID 10 (L): C 177.427 177.427 177.200 0.227 RESID 10 (L): CA 53.862 53.862 55.756 -1.894 RESID 10 (L): CB 43.648 43.648 41.866 1.782 RESID 10 (L): H 8.348 8.348 7.740 0.608 RESID 11 (T): N 124.118 124.118 119.478 4.640 RESID 11 (T): HA 4.295 4.295 4.551 -0.256 RESID 11 (T): C 172.853 172.853 173.972 -1.119 RESID 11 (T): CA 63.577 63.577 61.254 2.323 RESID 11 (T): CB 69.325 69.325 71.589 -2.264 RESID 11 (T): H 9.186 9.186 8.085 1.101 RESID 12 (D): N 127.226 127.226 126.349 0.877 RESID 12 (D): HA 4.297 4.297 3.823 0.474 RESID 12 (D): C 176.060 176.060 175.643 0.417 RESID 12 (D): CA 53.779 53.779 53.794 -0.015 RESID 12 (D): CB 39.044 39.044 38.256 0.788 RESID 12 (D): H 8.880 8.880 8.488 0.392 RESID 13 (H): N 127.146 127.146 119.350 7.796 RESID 13 (H): HA 5.308 5.308 4.297 1.011 RESID 13 (H): C 175.365 175.365 174.873 0.492 RESID 13 (H): CA 53.158 53.158 57.387 -4.229 RESID 13 (H): CB 28.954 28.954 30.239 -1.285 RESID 13 (H): H 8.867 8.867 7.992 0.875 RESID 14 (T): N 112.885 112.885 109.325 3.560 RESID 14 (T): HA 4.522 4.522 4.393 0.129 RESID 14 (T): C 174.626 174.626 174.167 0.459 RESID 14 (T): CA 63.245 63.245 61.293 1.952 RESID 14 (T): CB 70.178 70.178 69.636 0.542 RESID 14 (T): H 8.583 8.583 7.562 1.021 RESID 15 (V): N 113.207 113.207 123.901 -10.694 RESID 15 (V): HA 4.645 4.645 4.441 0.204 RESID 15 (V): C 175.216 175.216 174.211 1.005 RESID 15 (V): CA 62.263 62.263 61.431 0.833 RESID 15 (V): CB 35.380 35.380 32.999 2.381 RESID 15 (V): H 9.104 9.104 8.438 0.666 RESID 16 (S): N 122.970 122.970 114.865 8.105 RESID 16 (S): HA 4.196 4.196 4.639 -0.443 RESID 16 (S): C 174.515 174.515 175.487 -0.972 RESID 16 (S): CA 57.126 57.126 56.467 0.659 RESID 16 (S): CB 67.073 67.073 65.133 1.940 RESID 16 (S): H 9.340 9.340 7.824 1.516 RESID 17 (S): N 116.643 116.643 122.188 -5.545 RESID 17 (S): HA 4.157 4.157 4.285 -0.128 RESID 17 (S): C 176.576 176.576 175.753 0.823 RESID 17 (S): CA 62.451 62.451 61.540 0.911 RESID 17 (S): CB 62.539 62.539 63.001 -0.462 RESID 17 (S): H 8.926 8.926 8.908 0.018 RESID 18 (I): N 120.198 120.198 114.275 5.923 RESID 18 (I): HA 4.071 4.071 4.389 -0.318 RESID 18 (I): C 177.925 177.925 177.603 0.322 RESID 18 (I): CA 64.381 64.381 62.424 1.957 RESID 18 (I): CB 37.580 37.580 38.114 -0.534 RESID 18 (I): H 7.848 7.848 7.488 0.360 RESID 19 (G): N 111.905 111.905 108.831 3.074 RESID 19 (G): C 176.153 176.153 176.261 -0.108 RESID 19 (G): CA 46.840 46.840 47.295 -0.455 RESID 19 (G): H 7.921 7.921 8.116 -0.195 RESID 20 (H): N 120.808 120.808 121.464 -0.656 RESID 20 (H): HA 4.762 4.762 4.542 0.220 RESID 20 (H): C 178.606 178.606 177.162 1.444 RESID 20 (H): CA 57.858 57.858 59.428 -1.570 RESID 20 (H): CB 27.715 27.715 30.213 -2.498 RESID 20 (H): H 8.842 8.842 8.603 0.239 RESID 21 (D): N 121.572 121.572 119.663 1.909 RESID 21 (D): HA 4.534 4.534 4.496 0.038 RESID 21 (D): C 179.630 179.630 178.568 1.062 RESID 21 (D): CA 57.505 57.505 57.002 0.503 RESID 21 (D): CB 39.765 39.765 40.360 -0.595 RESID 21 (D): H 8.592 8.592 7.728 0.864 RESID 22 (F): N 123.889 123.889 122.741 1.148 RESID 22 (F): HA 4.095 4.095 4.136 -0.041 RESID 22 (F): C 175.647 175.647 176.715 -1.068 RESID 22 (F): CA 62.928 62.928 62.187 0.741 RESID 22 (F): CB 39.147 39.147 39.331 -0.184 RESID 22 (F): H 8.790 8.790 8.896 -0.105 RESID 23 (Y): N 119.855 119.855 120.007 -0.152 RESID 23 (Y): HA 3.781 3.781 3.972 -0.191 RESID 23 (Y): C 177.585 177.585 177.357 0.228 RESID 23 (Y): CA 62.973 62.973 63.019 -0.046 RESID 23 (Y): CB 38.379 38.379 38.499 -0.120 RESID 23 (Y): H 9.008 9.008 7.986 1.022 RESID 24 (R): N 120.673 120.673 118.380 2.293 RESID 24 (R): HA 3.718 3.718 3.883 -0.165 RESID 24 (R): C 177.149 177.149 178.707 -1.558 RESID 24 (R): CA 59.360 59.360 59.198 0.162 RESID 24 (R): CB 30.434 30.434 30.300 0.134 RESID 24 (R): H 8.576 8.576 7.646 0.930 RESID 25 (A): N 120.718 120.718 122.789 -2.071 RESID 25 (A): HA 4.111 4.111 4.106 0.005 RESID 25 (A): C 179.502 179.502 179.086 0.416 RESID 25 (A): CA 54.810 54.810 54.865 -0.056 RESID 25 (A): CB 19.390 19.390 18.572 0.818 RESID 25 (A): H 8.080 8.080 8.432 -0.352 RESID 26 (F): N 118.193 118.193 119.116 -0.923 RESID 26 (F): HA 3.498 3.498 3.832 -0.334 RESID 26 (F): C 177.120 177.120 176.827 0.293 RESID 26 (F): CA 61.297 61.297 61.143 0.154 RESID 26 (F): CB 39.907 39.907 39.197 0.710 RESID 26 (F): H 8.467 8.467 8.207 0.260 RESID 27 (S): N 112.572 112.572 113.854 -1.282 RESID 27 (S): HA 3.845 3.845 4.235 -0.390 RESID 27 (S): C 176.828 176.828 176.462 0.366 RESID 27 (S): CA 61.656 61.656 61.024 0.632 RESID 27 (S): CB 62.952 62.952 62.859 0.093 RESID 27 (S): H 8.477 8.477 8.028 0.449 RESID 28 (D): N 119.022 119.022 121.539 -2.517 RESID 28 (D): HA 4.424 4.424 4.503 -0.079 RESID 28 (D): C 177.325 177.325 177.345 -0.020 RESID 28 (D): CA 56.657 56.657 56.417 0.240 RESID 28 (D): CB 41.274 41.274 40.957 0.317 RESID 28 (D): H 8.019 8.019 8.107 -0.088 RESID 29 (K): N 115.330 115.330 115.681 -0.351 RESID 29 (K): HA 4.359 4.359 4.380 -0.021 RESID 29 (K): C 175.910 175.910 176.371 -0.461 RESID 29 (K): CA 55.164 55.164 55.315 -0.151 RESID 29 (K): CB 35.310 35.310 32.672 2.639 RESID 29 (K): H 6.910 6.910 7.529 -0.619 RESID 30 (W): N 122.847 122.847 123.629 -0.782 RESID 30 (W): HA 4.177 4.177 4.105 0.072 RESID 30 (W): C 175.188 175.188 175.079 0.109 RESID 30 (W): CA 58.041 58.041 58.781 -0.740 RESID 30 (W): CB 29.920 29.920 29.645 0.275 RESID 30 (W): H 7.638 7.638 7.573 0.065 RESID 31 (E): N 128.182 128.182 125.571 2.611 RESID 31 (E): HA 4.159 4.159 4.037 0.122 RESID 31 (E): C 173.960 173.960 173.765 0.195 RESID 31 (E): CA 55.114 55.114 55.293 -0.179 RESID 31 (E): CB 31.083 31.083 31.232 -0.149 RESID 31 (E): H 7.426 7.426 7.283 0.143 RESID 32 (S): N 115.672 115.672 118.843 -3.171 RESID 32 (S): HA 4.100 4.100 4.531 -0.431 RESID 32 (S): C 173.864 173.864 173.687 0.177 RESID 32 (S): CA 57.344 57.344 57.384 -0.040 RESID 32 (S): CB 64.220 64.220 65.730 -1.510 RESID 32 (S): H 7.276 7.276 7.996 -0.720 RESID 33 (D): N 123.759 123.759 120.094 3.665 RESID 33 (D): HA 4.623 4.623 4.808 -0.185 RESID 33 (D): C 176.175 176.175 176.175 0.000 RESID 33 (D): CA 54.129 54.129 54.770 -0.641 RESID 33 (D): CB 40.610 40.610 41.562 -0.952 RESID 33 (D): H 8.429 8.429 8.670 -0.241 RESID 34 (Y): N 122.283 122.283 119.062 3.221 RESID 34 (Y): HA 4.574 4.574 4.861 -0.287 RESID 34 (Y): C 177.025 177.025 175.773 1.252 RESID 34 (Y): CA 58.817 58.817 57.110 1.707 RESID 34 (Y): CB 39.134 39.134 39.079 0.055 RESID 34 (Y): H 8.649 8.649 7.654 0.995 RESID 35 (T): N 116.852 116.852 112.528 4.324 RESID 35 (T): HA 4.311 4.311 4.164 0.147 RESID 35 (T): C 174.704 174.704 174.179 0.525 RESID 35 (T): CA 61.364 61.364 63.079 -1.715 RESID 35 (T): CB 69.454 69.454 68.717 0.737 RESID 35 (T): H 8.067 8.067 8.455 -0.388 RESID 36 (G): N 107.698 107.698 107.486 0.212 RESID 36 (G): C 171.455 171.455 174.191 -2.736 RESID 36 (G): CA 44.518 44.518 45.063 -0.545 RESID 36 (G): H 5.732 5.732 6.624 -0.892 RESID 37 (N): N 117.424 117.424 118.954 -1.530 RESID 37 (N): HA 4.985 4.985 4.722 0.263 RESID 37 (N): C 175.393 175.393 173.667 1.726 RESID 37 (N): CA 53.833 53.833 53.267 0.566 RESID 37 (N): CB 40.513 40.513 37.278 3.235 RESID 37 (N): H 8.346 8.346 8.495 -0.149 RESID 38 (L): N 126.809 126.809 118.666 8.143 RESID 38 (L): HA 4.998 4.998 5.634 -0.636 RESID 38 (L): C 175.770 175.770 175.322 0.448 RESID 38 (L): CA 55.014 55.014 52.813 2.201 RESID 38 (L): CB 45.066 45.066 45.636 -0.570 RESID 38 (L): H 8.469 8.469 7.754 0.715 RESID 39 (T): N 119.369 119.369 114.042 5.327 RESID 39 (T): HA 4.799 4.799 4.887 -0.088 RESID 39 (T): C 172.224 172.224 172.645 -0.421 RESID 39 (T): CA 61.958 61.958 60.570 1.388 RESID 39 (T): CB 70.327 70.327 72.017 -1.690 RESID 39 (T): H 8.849 8.849 8.847 0.002 RESID 40 (I): N 125.490 125.490 123.599 1.891 RESID 40 (I): HA 4.520 4.520 4.369 0.151 RESID 40 (I): C 173.125 173.125 173.767 -0.642 RESID 40 (I): CA 61.181 61.181 60.308 0.873 RESID 40 (I): CB 37.450 37.450 40.355 -2.905 RESID 40 (I): H 8.562 8.562 7.928 0.635 RESID 41 (N): N 124.656 124.656 123.568 1.088 RESID 41 (N): HA 4.900 4.900 5.212 -0.312 RESID 41 (N): C 173.445 173.445 173.520 -0.075 RESID 41 (N): CA 52.079 52.079 51.861 0.218 RESID 41 (N): CB 42.116 42.116 42.450 -0.334 RESID 41 (N): H 9.173 9.173 8.683 0.490 RESID 42 (E): N 120.095 120.095 122.167 -2.072 RESID 42 (E): HA 5.385 5.385 5.293 0.092 RESID 42 (E): C 173.971 173.971 175.385 -1.414 RESID 42 (E): CA 54.130 54.130 54.727 -0.597 RESID 42 (E): CB 35.457 35.457 33.305 2.152 RESID 42 (E): H 7.741 7.741 8.707 -0.966 RESID 43 (R): N 127.178 127.178 121.784 5.394 RESID 43 (R): HA 5.033 5.033 4.818 0.215 RESID 43 (R): CA 52.695 52.695 52.338 0.357 RESID 43 (R): CB 32.488 32.488 32.639 -0.151 RESID 43 (R): H 9.039 9.039 8.705 0.334 RESID 44 (P): HA 4.727 4.727 4.654 0.073 RESID 44 (P): C 176.335 176.335 176.007 0.328 RESID 44 (P): CA 63.342 63.342 62.798 0.544 RESID 44 (P): CB 32.674 32.674 32.020 0.654 RESID 45 (S): N 117.089 117.089 122.738 -5.649 RESID 45 (S): HA 4.837 4.837 4.723 0.114 RESID 45 (S): C 174.334 174.334 174.611 -0.277 RESID 45 (S): CA 56.688 56.688 57.554 -0.866 RESID 45 (S): CB 64.628 64.628 64.171 0.457 RESID 45 (S): H 8.497 8.497 8.905 -0.408 RESID 46 (A): N 126.901 126.901 127.257 -0.356 RESID 46 (A): HA 4.222 4.222 4.060 0.162 RESID 46 (A): C 178.171 178.171 178.426 -0.255 RESID 46 (A): CA 54.088 54.088 54.238 -0.150 RESID 46 (A): CB 18.592 18.592 18.944 -0.352 RESID 46 (A): H 8.780 8.780 8.661 0.119 RESID 47 (R): N 117.860 117.860 116.986 0.874 RESID 47 (R): HA 4.410 4.410 4.160 0.250 RESID 47 (R): C 175.674 175.674 176.490 -0.816 RESID 47 (R): CA 56.252 56.252 58.013 -1.761 RESID 47 (R): CB 30.586 30.586 29.600 0.986 RESID 47 (R): H 8.381 8.381 7.995 0.386 RESID 48 (A): N 121.099 121.099 117.661 3.438 RESID 48 (A): HA 4.419 4.419 4.642 -0.223 RESID 48 (A): C 176.874 176.874 175.952 0.922 RESID 48 (A): CA 53.268 53.268 52.194 1.074 RESID 48 (A): CB 19.781 19.781 21.647 -1.866 RESID 48 (A): H 8.012 8.012 8.219 -0.207 RESID 49 (G): N 106.126 106.126 107.180 -1.054 RESID 49 (G): C 172.803 172.803 172.073 0.730 RESID 49 (G): CA 44.490 44.490 45.980 -1.490 RESID 49 (G): H 7.946 7.946 8.516 -0.570 RESID 50 (S): N 113.972 113.972 116.023 -2.051 RESID 50 (S): HA 4.736 4.736 5.127 -0.391 RESID 50 (S): C 171.367 171.367 172.537 -1.170 RESID 50 (S): CA 57.165 57.165 56.191 0.973 RESID 50 (S): CB 66.797 66.797 66.280 0.517 RESID 50 (S): H 7.631 7.631 8.211 -0.580 RESID 51 (W): N 121.787 121.787 123.338 -1.551 RESID 51 (W): HA 4.856 4.856 4.217 0.639 RESID 51 (W): C 176.055 176.055 175.816 0.239 RESID 51 (W): CA 56.793 56.793 57.253 -0.460 RESID 51 (W): CB 30.534 30.534 30.514 0.020 RESID 51 (W): H 8.588 8.588 8.584 0.004 RESID 52 (I): N 126.898 126.898 124.872 2.026 RESID 52 (I): HA 5.071 5.071 4.799 0.272 RESID 52 (I): C 175.754 175.754 175.121 0.633 RESID 52 (I): CA 56.733 56.733 58.576 -1.843 RESID 52 (I): CB 38.355 38.355 38.237 0.118 RESID 52 (I): H 8.963 8.963 9.081 -0.118 RESID 53 (T): N 116.271 116.271 123.642 -7.371 RESID 53 (T): HA 5.095 5.095 4.785 0.310 RESID 53 (T): C 173.382 173.382 172.811 0.571 RESID 53 (T): CA 59.290 59.290 61.769 -2.479 RESID 53 (T): CB 71.819 71.819 70.910 0.909 RESID 53 (T): H 8.371 8.371 9.146 -0.775 RESID 54 (I): N 124.947 124.947 129.630 -4.683 RESID 54 (I): HA 5.183 5.183 5.071 0.112 RESID 54 (I): C 175.952 175.952 173.876 2.076 RESID 54 (I): CA 60.594 60.594 58.299 2.295 RESID 54 (I): CB 38.617 38.617 40.844 -2.227 RESID 54 (I): H 9.056 9.056 9.028 0.028 RESID 55 (T): N 118.298 118.298 123.060 -4.762 RESID 55 (T): HA 5.458 5.458 5.099 0.359 RESID 55 (T): C 173.980 173.980 173.541 0.439 RESID 55 (T): CA 58.717 58.717 59.751 -1.034 RESID 55 (T): CB 71.839 71.839 71.018 0.821 RESID 55 (T): H 9.250 9.250 8.841 0.409 RESID 56 (V): N 120.047 120.047 125.886 -5.839 RESID 56 (V): HA 4.420 4.420 4.716 -0.296 RESID 56 (V): C 176.226 176.226 176.513 -0.287 RESID 56 (V): CA 61.041 61.041 61.642 -0.601 RESID 56 (V): CB 33.761 33.761 32.004 1.758 RESID 56 (V): H 8.435 8.435 8.800 -0.365 RESID 57 (N): N 125.479 125.479 126.855 -1.376 RESID 57 (N): HA 4.195 4.195 4.242 -0.047 RESID 57 (N): C 175.026 175.026 175.534 -0.508 RESID 57 (N): CA 55.696 55.696 56.553 -0.857 RESID 57 (N): CB 36.999 36.999 37.345 -0.346 RESID 57 (N): H 9.199 9.199 9.365 -0.166 RESID 58 (Q): N 116.897 116.897 116.277 0.620 RESID 58 (Q): HA 4.186 4.186 4.462 -0.276 RESID 58 (Q): C 175.237 175.237 174.768 0.469 RESID 58 (Q): CA 56.839 56.839 55.476 1.363 RESID 58 (Q): CB 28.583 28.583 31.049 -2.466 RESID 58 (Q): H 8.576 8.576 8.231 0.345 RESID 59 (D): N 122.465 122.465 122.813 -0.348 RESID 59 (D): HA 4.716 4.716 4.886 -0.170 RESID 59 (D): C 175.302 175.302 174.478 0.824 RESID 59 (D): CA 54.133 54.133 53.720 0.413 RESID 59 (D): CB 41.453 41.453 44.122 -2.669 RESID 59 (D): H 8.343 8.343 8.232 0.111 RESID 60 (V): N 124.577 124.577 123.472 1.105 RESID 60 (V): HA 3.877 3.877 4.128 -0.251 RESID 60 (V): C 176.802 176.802 175.602 1.200 RESID 60 (V): CA 63.781 63.781 62.927 0.854 RESID 60 (V): CB 31.734 31.734 32.728 -0.994 RESID 60 (V): H 8.754 8.754 8.716 0.038 RESID 61 (I): N 123.852 123.852 124.344 -0.492 RESID 61 (I): HA 4.519 4.519 4.560 -0.041 RESID 61 (I): C 175.073 175.073 175.105 -0.032 RESID 61 (I): CA 60.599 60.599 61.163 -0.564 RESID 61 (I): CB 38.970 38.970 40.174 -1.204 RESID 61 (I): H 8.984 8.984 8.049 0.935 RESID 62 (F): N 119.927 119.927 120.840 -0.913 RESID 62 (F): HA 4.646 4.646 4.855 -0.209 RESID 62 (F): C 171.958 171.958 172.801 -0.843 RESID 62 (F): CA 58.371 58.371 57.414 0.957 RESID 62 (F): CB 42.810 42.810 42.710 0.100 RESID 62 (F): H 7.557 7.557 7.593 -0.036 RESID 63 (Q): N 125.524 125.524 122.734 2.790 RESID 63 (Q): HA 5.109 5.109 4.811 0.298 RESID 63 (Q): C 172.837 172.837 173.542 -0.705 RESID 63 (Q): CA 53.762 53.762 53.872 -0.110 RESID 63 (Q): CB 32.680 32.680 32.776 -0.096 RESID 63 (Q): H 7.389 7.389 7.697 -0.308 RESID 64 (T): N 115.981 115.981 114.871 1.110 RESID 64 (T): HA 4.428 4.428 4.506 -0.078 RESID 64 (T): C 169.980 169.980 172.138 -2.158 RESID 64 (T): CA 60.555 60.555 60.991 -0.436 RESID 64 (T): CB 69.083 69.083 71.743 -2.660 RESID 64 (T): H 8.588 8.588 8.746 -0.158 RESID 65 (F): N 125.997 125.997 123.694 2.303 RESID 65 (F): HA 4.414 4.414 4.565 -0.151 RESID 65 (F): C 173.940 173.940 174.534 -0.594 RESID 65 (F): CA 57.250 57.250 57.230 0.020 RESID 65 (F): CB 40.713 40.713 39.782 0.931 RESID 65 (F): H 8.054 8.054 8.281 -0.227 RESID 66 (L): N 127.935 127.935 125.891 2.044 RESID 66 (L): HA 4.452 4.452 4.593 -0.141 RESID 66 (L): C 174.502 174.502 175.169 -0.667 RESID 66 (L): CB 43.609 43.609 44.527 -0.918 RESID 66 (L): H 8.383 8.383 8.546 -0.163 RESID 67 (F): N 123.162 123.162 119.267 3.895 RESID 67 (F): HA 4.624 4.624 5.459 -0.835 RESID 67 (F): CB 39.127 39.127 40.700 -1.573 RESID 67 (F): H 8.285 8.285 8.838 -0.553 RESID 68 (P): HA 4.447 4.447 4.511 -0.064 RESID 68 (P): C 175.918 175.918 177.115 -1.197 RESID 68 (P): CA 61.623 61.623 64.071 -2.448 RESID 68 (P): CB 32.221 32.221 32.330 -0.109 RESID 69 (L): N 121.360 121.360 118.451 2.909 RESID 69 (L): HA 4.194 4.194 4.372 -0.178 RESID 69 (L): CA 55.251 55.251 55.988 -0.737 RESID 69 (L): CB 40.677 40.677 42.352 -1.675 RESID 69 (L): H 8.300 8.300 8.331 -0.031 RESID 70 (K): N 123.012 123.012 118.872 4.140 RESID 70 (K): CA 55.700 55.700 56.255 -0.555 RESID 70 (K): CB 29.720 29.720 33.081 -3.361 RESID 70 (K): H 8.156 8.156 7.973 0.183 RESID 71 (R): N 125.250 125.250 120.369 4.881 RESID 71 (R): C 179.581 179.581 176.964 2.617 RESID 71 (R): CA 57.218 57.218 56.211 1.007 RESID 71 (R): H 8.279 8.279 8.760 -0.481 RESID 72 (D): N 119.355 119.355 119.765 -0.410 RESID 72 (D): HA 4.746 4.746 4.575 0.171 RESID 72 (D): C 177.124 177.124 177.231 -0.107 RESID 72 (D): CA 55.673 55.673 55.737 -0.064 RESID 72 (D): CB 40.047 40.047 40.693 -0.646 RESID 72 (D): H 8.182 8.182 8.321 -0.139 RESID 73 (F): N 122.846 122.846 121.984 0.862 RESID 73 (F): HA 4.130 4.130 4.127 0.003 RESID 73 (F): C 176.729 176.729 176.814 -0.085 RESID 73 (F): CA 63.022 63.022 61.939 1.083 RESID 73 (F): CB 40.204 40.204 39.194 1.010 RESID 73 (F): H 8.197 8.197 8.345 -0.148 RESID 74 (E): N 118.652 118.652 118.625 0.027 RESID 74 (E): HA 3.844 3.844 3.888 -0.044 RESID 74 (E): C 179.310 179.310 178.717 0.593 RESID 74 (E): CA 60.651 60.651 59.691 0.961 RESID 74 (E): CB 28.649 28.649 29.400 -0.751 RESID 74 (E): H 9.098 9.098 9.028 0.070 RESID 75 (K): N 117.836 117.836 119.491 -1.655 RESID 75 (K): HA 4.079 4.079 4.088 -0.009 RESID 75 (K): C 179.312 179.312 179.344 -0.032 RESID 75 (K): CA 59.280 59.280 59.408 -0.128 RESID 75 (K): CB 32.343 32.343 32.207 0.136 RESID 75 (K): H 8.078 8.078 7.796 0.282 RESID 76 (T): N 118.581 118.581 117.534 1.047 RESID 76 (T): HA 4.168 4.168 4.147 0.021 RESID 76 (T): C 175.873 175.873 176.794 -0.921 RESID 76 (T): CA 67.009 67.009 66.917 0.092 RESID 76 (T): CB 68.404 68.404 68.574 -0.170 RESID 76 (T): H 8.031 8.031 8.359 -0.328 RESID 77 (V): N 122.994 122.994 121.738 1.256 RESID 77 (V): HA 3.392 3.392 3.570 -0.178 RESID 77 (V): C 177.137 177.137 177.592 -0.455 RESID 77 (V): CA 67.455 67.455 66.919 0.535 RESID 77 (V): CB 31.573 31.573 31.262 0.310 RESID 77 (V): H 7.999 7.999 8.137 -0.138 RESID 78 (V): N 117.994 117.994 118.910 -0.916 RESID 78 (V): HA 3.548 3.548 3.504 0.044 RESID 78 (V): C 177.830 177.830 177.548 0.282 RESID 78 (V): CA 67.274 67.274 66.438 0.836 RESID 78 (V): CB 31.743 31.743 31.287 0.456 RESID 78 (V): H 7.745 7.745 7.981 -0.236 RESID 79 (A): N 120.460 120.460 121.226 -0.766 RESID 79 (A): HA 4.180 4.180 4.073 0.107 RESID 79 (A): C 176.512 176.512 179.149 -2.637 RESID 79 (A): CA 55.101 55.101 54.935 0.166 RESID 79 (A): CB 18.170 18.170 18.111 0.059 RESID 79 (A): H 7.844 7.844 8.426 -0.582 RESID 80 (A): N 119.351 119.351 120.600 -1.249 RESID 80 (A): HA 2.996 2.996 3.732 -0.736 RESID 80 (A): C 180.805 180.805 179.449 1.356 RESID 80 (A): CA 54.657 54.657 54.904 -0.247 RESID 80 (A): CB 19.358 19.358 18.485 0.872 RESID 80 (A): H 8.178 8.178 8.067 0.111 RESID 81 (L): N 123.041 123.041 119.504 3.537 RESID 81 (L): HA 3.864 3.864 4.027 -0.163 RESID 81 (L): C 179.526 179.526 179.076 0.450 RESID 81 (L): CA 58.885 58.885 57.768 1.117 RESID 81 (L): CB 42.551 42.551 41.613 0.938 RESID 81 (L): H 8.469 8.469 7.264 1.205 RESID 82 (I): N 119.350 119.350 118.709 0.641 RESID 82 (I): HA 3.827 3.827 3.640 0.187 RESID 82 (I): C 179.375 179.375 178.150 1.225 RESID 82 (I): CA 64.579 64.579 65.316 -0.737 RESID 82 (I): CB 38.614 38.614 37.648 0.966 RESID 82 (I): H 7.988 7.988 7.316 0.672 RESID 83 (Q): N 118.033 118.033 118.371 -0.338 RESID 83 (Q): HA 4.193 4.193 3.920 0.273 RESID 83 (Q): C 179.932 179.932 178.616 1.316 RESID 83 (Q): CA 59.163 59.163 58.766 0.397 RESID 83 (Q): CB 28.694 28.694 28.008 0.687 RESID 83 (Q): H 8.665 8.665 8.173 0.492 RESID 84 (T): N 118.583 118.583 115.139 3.444 RESID 84 (T): HA 3.813 3.813 4.048 -0.235 RESID 84 (T): C 175.824 175.824 176.236 -0.412 RESID 84 (T): CA 68.515 68.515 67.566 0.949 RESID 84 (T): CB 67.514 67.514 68.814 -1.300 RESID 84 (T): H 8.355 8.355 8.170 0.185 RESID 85 (E): N 121.547 121.547 120.740 0.807 RESID 85 (E): HA 4.173 4.173 4.142 0.031 RESID 85 (E): C 178.637 178.637 178.577 0.060 RESID 85 (E): CA 60.376 60.376 59.123 1.253 RESID 85 (E): CB 29.212 29.212 28.987 0.225 RESID 85 (E): H 7.846 7.846 7.837 0.009 RESID 86 (E): N 118.203 118.203 119.440 -1.237 RESID 86 (E): HA 4.104 4.104 4.025 0.079 RESID 86 (E): C 179.080 179.080 178.827 0.253 RESID 86 (E): CA 59.684 59.684 59.061 0.623 RESID 86 (E): CB 29.558 29.558 29.103 0.455 RESID 86 (E): H 8.154 8.154 8.527 -0.373 RESID 87 (A): N 121.242 121.242 121.311 -0.069 RESID 87 (A): HA 4.176 4.176 4.154 0.022 RESID 87 (A): C 181.299 181.299 179.299 2.000 RESID 87 (A): CA 55.216 55.216 54.727 0.489 RESID 87 (A): CB 19.233 19.233 18.656 0.577 RESID 87 (A): H 8.181 8.181 7.462 0.719 RESID 88 (L): N 119.086 119.086 117.824 1.262 RESID 88 (L): HA 3.997 3.997 4.099 -0.102 RESID 88 (L): C 179.526 179.526 178.198 1.328 RESID 88 (L): CA 57.548 57.548 56.053 1.495 RESID 88 (L): CB 41.244 41.244 41.493 -0.249 RESID 88 (L): H 8.379 8.379 7.451 0.928 RESID 89 (N): N 119.429 119.429 118.592 0.837 RESID 89 (N): HA 4.567 4.567 4.441 0.126 RESID 89 (N): C 177.117 177.117 176.515 0.602 RESID 89 (N): CA 56.004 56.004 56.691 -0.688 RESID 89 (N): CB 38.349 38.349 38.488 -0.139 RESID 89 (N): H 8.271 8.271 8.626 -0.355 RESID 90 (R): N 118.735 118.735 117.099 1.636 RESID 90 (R): HA 4.153 4.153 4.437 -0.284 RESID 90 (R): C 177.836 177.836 176.999 0.837 RESID 90 (R): CA 58.574 58.574 56.083 2.491 RESID 90 (R): CB 30.230 30.230 30.325 -0.095 RESID 90 (R): H 8.010 8.010 7.928 0.082 RESID 91 (R): N 118.976 118.976 118.869 0.107 RESID 91 (R): HA 4.209 4.209 4.285 -0.076 RESID 91 (R): C 177.455 177.455 177.938 -0.483 RESID 91 (R): CA 58.026 58.026 58.495 -0.469 RESID 91 (R): CB 30.787 30.787 31.149 -0.362 RESID 91 (R): H 7.833 7.833 7.690 0.143 RESID 92 (Q): N 118.834 118.834 115.181 3.653 RESID 92 (Q): HA 4.257 4.257 4.490 -0.233 RESID 92 (Q): C 177.362 177.362 177.883 -0.521 RESID 92 (Q): CA 57.488 57.488 56.691 0.796 RESID 92 (Q): CB 29.132 29.132 30.596 -1.464 RESID 92 (Q): H 7.988 7.988 8.142 -0.154 RESID 93 (I): N 120.499 120.499 122.014 -1.515 RESID 93 (I): HA 4.016 4.016 3.708 0.308 RESID 93 (I): C 177.002 177.002 176.997 0.005 RESID 93 (I): CA 62.861 62.861 64.821 -1.960 RESID 93 (I): CB 38.568 38.568 37.517 1.051 RESID 93 (I): H 7.976 7.976 7.757 0.219 RESID 94 (N): N 120.172 120.172 118.884 1.288 RESID 94 (N): HA 4.639 4.639 4.309 0.330 RESID 94 (N): C 176.336 176.336 177.764 -1.428 RESID 94 (N): CA 54.317 54.317 57.018 -2.701 RESID 94 (N): CB 38.600 38.600 38.319 0.281 RESID 94 (N): H 8.272 8.272 8.285 -0.013 RESID 95 (Q): N 120.288 120.288 118.752 1.536 RESID 95 (Q): HA 4.180 4.180 4.139 0.041 RESID 95 (Q): C 176.701 176.701 177.822 -1.121 RESID 95 (Q): CA 57.179 57.179 58.577 -1.398 RESID 95 (Q): CB 28.996 28.996 28.707 0.289 RESID 95 (Q): H 8.303 8.303 7.587 0.716 RESID 96 (A): N 123.219 123.219 123.095 0.124 RESID 96 (A): HA 4.261 4.261 4.289 -0.028 RESID 96 (A): C 178.429 178.429 180.060 -1.631 RESID 96 (A): CA 53.432 53.432 54.817 -1.385 RESID 96 (A): CB 18.773 18.773 18.767 0.006 RESID 96 (A): H 8.112 8.112 7.680 0.432 RESID 97 (L): N 119.452 119.452 117.314 2.138 RESID 97 (L): HA 4.301 4.301 4.184 0.117 RESID 97 (L): C 177.834 177.834 178.387 -0.553 RESID 97 (L): CA 55.746 55.746 57.839 -2.093 RESID 97 (L): CB 42.290 42.290 41.743 0.547 RESID 97 (L): H 7.932 7.932 8.397 -0.465 RESID 98 (L): N 121.124 121.124 120.003 1.121 RESID 98 (L): HA 4.377 4.377 4.291 0.086 RESID 98 (L): C 177.729 177.729 178.063 -0.334 RESID 98 (L): CA 55.426 55.426 57.080 -1.654 RESID 98 (L): CB 42.406 42.406 42.907 -0.501 RESID 98 (L): H 7.947 7.947 7.804 0.143 RESID 99 (S): N 115.913 115.913 110.395 5.518 RESID 99 (S): HA 4.525 4.525 4.549 -0.024 RESID 99 (S): C 174.980 174.980 175.607 -0.627 RESID 99 (S): CA 58.478 58.478 59.201 -0.723 RESID 99 (S): CB 63.839 63.839 63.933 -0.094 RESID 99 (S): H 8.238 8.238 8.365 -0.127 RESID 100 (T): N 114.610 114.610 114.411 0.199 RESID 100 (T): HA 4.361 4.361 4.480 -0.119 RESID 100 (T): C 175.368 175.368 176.097 -0.729 RESID 100 (T): CA 62.195 62.195 63.084 -0.889 RESID 100 (T): CB 69.794 69.794 69.214 0.580 RESID 100 (T): H 8.140 8.140 8.027 0.113 RESID 101 (G): N 110.650 110.650 109.937 0.713 RESID 101 (G): C 173.935 173.935 174.238 -0.303 RESID 101 (G): CA 45.493 45.493 45.454 0.039 RESID 101 (G): H 8.353 8.353 8.017 0.336 RESID 102 (D): N 120.512 120.512 118.093 2.419 RESID 102 (D): HA 4.603 4.603 4.788 -0.185 RESID 102 (D): C 176.419 176.419 175.078 1.341 RESID 102 (D): CA 54.291 54.291 53.564 0.727 RESID 102 (D): CB 41.277 41.277 44.033 -2.756 RESID 102 (D): H 8.204 8.204 7.924 0.280 RESID 103 (L): N 122.331 122.331 118.707 3.624 RESID 103 (L): HA 4.258 4.258 4.436 -0.178 RESID 103 (L): C 177.394 177.394 176.245 1.149 RESID 103 (L): CA 55.528 55.528 55.750 -0.222 RESID 103 (L): CB 42.228 42.228 42.470 -0.242 RESID 103 (L): H 8.170 8.170 8.028 0.142 RESID 104 (A): N 123.139 123.139 120.978 2.161 RESID 104 (A): HA 4.200 4.200 4.604 -0.404 RESID 104 (A): C 177.730 177.730 177.194 0.536 RESID 104 (A): CA 52.774 52.774 51.898 0.876 RESID 104 (A): CB 19.005 19.005 19.249 -0.244 RESID 104 (A): H 8.150 8.150 8.347 -0.197 RESID 105 (H): N 117.105 117.105 118.436 -1.331 RESID 105 (H): HA 4.641 4.641 4.527 0.114 RESID 105 (H): C 174.414 174.414 175.086 -0.672 RESID 105 (H): CA 55.520 55.520 58.553 -3.033 RESID 105 (H): CB 29.278 29.278 30.270 -0.992 RESID 105 (H): H 8.239 8.239 8.238 0.001 RESID 106 (D): N 121.315 121.315 117.192 4.123 RESID 106 (D): HA 4.603 4.603 4.695 -0.092 RESID 106 (D): C 176.370 176.370 175.951 0.419 RESID 106 (D): CA 54.319 54.319 54.192 0.127 RESID 106 (D): CB 41.414 41.414 40.408 1.006 RESID 106 (D): H 8.298 8.298 8.255 0.043 RESID 107 (E): N 121.228 121.228 119.559 1.669 RESID 107 (E): HA 4.108 4.108 3.978 0.130 RESID 107 (E): C 176.248 176.248 175.974 0.274 RESID 107 (E): CA 57.192 57.192 57.880 -0.688 RESID 107 (E): CB 30.095 30.095 29.938 0.157 RESID 107 (E): H 8.536 8.536 8.894 -0.358 N HA C CA CB H RESID 3 (E): 5.465 -0.204 0.364 0.456 -0.070 0.247 RESID 4 (V): 0.565 -0.109 0.175 0.625 -1.132 0.553 RESID 5 (E): 0.374 0.042 -0.140 -0.224 2.403 -0.282 RESID 6 (V): 2.290 0.496 ----- -4.901 1.948 0.242 RESID 7 (P): ----- -0.168 0.988 1.026 -0.473 ----- RESID 8 (G): 2.517 ----- 0.706 0.485 ----- 0.114 RESID 9 (L): 0.417 -0.300 1.129 1.210 0.848 -0.365 RESID 10 (L): 0.173 0.746 0.227 -1.894 1.782 0.608 RESID 11 (T): 4.640 -0.256 -1.119 2.323 -2.264 1.101 RESID 12 (D): 0.877 0.474 0.417 -0.015 0.788 0.392 RESID 13 (H): 7.796 1.011 0.492 -4.229 -1.285 0.875 RESID 14 (T): 3.560 0.129 0.459 1.952 0.542 1.021 RESID 15 (V): -10.694 0.204 1.005 0.833 2.381 0.666 RESID 16 (S): 8.105 -0.443 -0.972 0.659 1.940 1.516 RESID 17 (S): -5.545 -0.128 0.823 0.911 -0.462 0.018 RESID 18 (I): 5.923 -0.318 0.322 1.957 -0.534 0.360 RESID 19 (G): 3.074 ----- -0.108 -0.455 ----- -0.195 RESID 20 (H): -0.656 0.220 1.444 -1.570 -2.498 0.239 RESID 21 (D): 1.909 0.038 1.062 0.503 -0.595 0.864 RESID 22 (F): 1.148 -0.041 -1.068 0.741 -0.184 -0.105 RESID 23 (Y): -0.152 -0.191 0.228 -0.046 -0.120 1.022 RESID 24 (R): 2.293 -0.165 -1.558 0.162 0.134 0.930 RESID 25 (A): -2.071 0.005 0.416 -0.056 0.818 -0.352 RESID 26 (F): -0.923 -0.334 0.293 0.154 0.710 0.260 RESID 27 (S): -1.282 -0.390 0.366 0.632 0.093 0.449 RESID 28 (D): -2.517 -0.079 -0.020 0.240 0.317 -0.088 RESID 29 (K): -0.351 -0.021 -0.461 -0.151 2.639 -0.619 RESID 30 (W): -0.782 0.072 0.109 -0.740 0.275 0.065 RESID 31 (E): 2.611 0.122 0.195 -0.179 -0.149 0.143 RESID 32 (S): -3.171 -0.431 0.177 -0.040 -1.510 -0.720 RESID 33 (D): 3.665 -0.185 0.000 -0.641 -0.952 -0.241 RESID 34 (Y): 3.221 -0.287 1.252 1.707 0.055 0.995 RESID 35 (T): 4.324 0.147 0.525 -1.715 0.737 -0.388 RESID 36 (G): 0.212 ----- -2.736 -0.545 ----- -0.892 RESID 37 (N): -1.530 0.263 1.726 0.566 3.235 -0.149 RESID 38 (L): 8.143 -0.636 0.448 2.201 -0.570 0.715 RESID 39 (T): 5.327 -0.088 -0.421 1.388 -1.690 0.002 RESID 40 (I): 1.891 0.151 -0.642 0.873 -2.905 0.635 RESID 41 (N): 1.088 -0.312 -0.075 0.218 -0.334 0.490 RESID 42 (E): -2.072 0.092 -1.414 -0.597 2.152 -0.966 RESID 43 (R): 5.394 0.215 ----- 0.357 -0.151 0.334 RESID 44 (P): ----- 0.073 0.328 0.544 0.654 ----- RESID 45 (S): -5.649 0.114 -0.277 -0.866 0.457 -0.408 RESID 46 (A): -0.356 0.162 -0.255 -0.150 -0.352 0.119 RESID 47 (R): 0.874 0.250 -0.816 -1.761 0.986 0.386 RESID 48 (A): 3.438 -0.223 0.922 1.074 -1.866 -0.207 RESID 49 (G): -1.054 ----- 0.730 -1.490 ----- -0.570 RESID 50 (S): -2.051 -0.391 -1.170 0.973 0.517 -0.580 RESID 51 (W): -1.551 0.639 0.239 -0.460 0.020 0.004 RESID 52 (I): 2.026 0.272 0.633 -1.843 0.118 -0.118 RESID 53 (T): -7.371 0.310 0.571 -2.479 0.909 -0.775 RESID 54 (I): -4.683 0.112 2.076 2.295 -2.227 0.028 RESID 55 (T): -4.762 0.359 0.439 -1.034 0.821 0.409 RESID 56 (V): -5.839 -0.296 -0.287 -0.601 1.758 -0.365 RESID 57 (N): -1.376 -0.047 -0.508 -0.857 -0.346 -0.166 RESID 58 (Q): 0.620 -0.276 0.469 1.363 -2.466 0.345 RESID 59 (D): -0.348 -0.170 0.824 0.413 -2.669 0.111 RESID 60 (V): 1.105 -0.251 1.200 0.854 -0.994 0.038 RESID 61 (I): -0.492 -0.041 -0.032 -0.564 -1.204 0.935 RESID 62 (F): -0.913 -0.209 -0.843 0.957 0.100 -0.036 RESID 63 (Q): 2.790 0.298 -0.705 -0.110 -0.096 -0.308 RESID 64 (T): 1.110 -0.078 -2.158 -0.436 -2.660 -0.158 RESID 65 (F): 2.303 -0.151 -0.594 0.020 0.931 -0.227 RESID 66 (L): 2.044 -0.141 -0.667 ----- -0.918 -0.163 RESID 67 (F): 3.895 -0.835 ----- ----- -1.573 -0.553 RESID 68 (P): ----- -0.064 -1.197 -2.448 -0.109 ----- RESID 69 (L): 2.909 -0.178 ----- -0.737 -1.675 -0.031 RESID 70 (K): 4.140 ----- ----- -0.555 -3.361 0.183 RESID 71 (R): 4.881 ----- 2.617 1.007 ----- -0.481 RESID 72 (D): -0.410 0.171 -0.107 -0.064 -0.646 -0.139 RESID 73 (F): 0.862 0.003 -0.085 1.083 1.010 -0.148 RESID 74 (E): 0.027 -0.044 0.593 0.961 -0.751 0.070 RESID 75 (K): -1.655 -0.009 -0.032 -0.128 0.136 0.282 RESID 76 (T): 1.047 0.021 -0.921 0.092 -0.170 -0.328 RESID 77 (V): 1.256 -0.178 -0.455 0.535 0.310 -0.138 RESID 78 (V): -0.916 0.044 0.282 0.836 0.456 -0.236 RESID 79 (A): -0.766 0.107 -2.637 0.166 0.059 -0.582 RESID 80 (A): -1.249 -0.736 1.356 -0.247 0.872 0.111 RESID 81 (L): 3.537 -0.163 0.450 1.117 0.938 1.205 RESID 82 (I): 0.641 0.187 1.225 -0.737 0.966 0.672 RESID 83 (Q): -0.338 0.273 1.316 0.397 0.687 0.492 RESID 84 (T): 3.444 -0.235 -0.412 0.949 -1.300 0.185 RESID 85 (E): 0.807 0.031 0.060 1.253 0.225 0.009 RESID 86 (E): -1.237 0.079 0.253 0.623 0.455 -0.373 RESID 87 (A): -0.069 0.022 2.000 0.489 0.577 0.719 RESID 88 (L): 1.262 -0.102 1.328 1.495 -0.249 0.928 RESID 89 (N): 0.837 0.126 0.602 -0.688 -0.139 -0.355 RESID 90 (R): 1.636 -0.284 0.837 2.491 -0.095 0.082 RESID 91 (R): 0.107 -0.076 -0.483 -0.469 -0.362 0.143 RESID 92 (Q): 3.653 -0.233 -0.521 0.796 -1.464 -0.154 RESID 93 (I): -1.515 0.308 0.005 -1.960 1.051 0.219 RESID 94 (N): 1.288 0.330 -1.428 -2.701 0.281 -0.013 RESID 95 (Q): 1.536 0.041 -1.121 -1.398 0.289 0.716 RESID 96 (A): 0.124 -0.028 -1.631 -1.385 0.006 0.432 RESID 97 (L): 2.138 0.117 -0.553 -2.093 0.547 -0.465 RESID 98 (L): 1.121 0.086 -0.334 -1.654 -0.501 0.143 RESID 99 (S): 5.518 -0.024 -0.627 -0.723 -0.094 -0.127 RESID 100 (T): 0.199 -0.119 -0.729 -0.889 0.580 0.113 RESID 101 (G): 0.713 ----- -0.303 0.039 ----- 0.336 RESID 102 (D): 2.419 -0.185 1.341 0.727 -2.756 0.280 RESID 103 (L): 3.624 -0.178 1.149 -0.222 -0.242 0.142 RESID 104 (A): 2.161 -0.404 0.536 0.876 -0.244 -0.197 RESID 105 (H): -1.331 0.114 -0.672 -3.033 -0.992 0.001 RESID 106 (D): 4.123 -0.092 0.419 0.127 1.006 0.043 RESID 107 (E): 1.669 0.130 0.274 -0.688 0.157 -0.358 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 103 Average Difference: -0.841 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 109 Average Difference: 0.015 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 101 Average Difference: -0.079 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 104 Average Difference: 0.070 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 100 Average Difference: 0.075 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 103 Average Difference: -0.107 +/- 0.486 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 119.635 -0.222 RESID 2 (V): HA 4.132 4.132 4.298 -0.166 RESID 2 (V): C 175.957 175.957 174.218 1.739 RESID 2 (V): CA 62.517 62.517 62.247 0.270 RESID 2 (V): CB 32.676 32.676 33.929 -1.253 RESID 2 (V): H 8.453 8.453 8.175 0.278 RESID 3 (E): N 125.255 125.255 127.010 -1.755 RESID 3 (E): HA 4.348 4.348 4.783 -0.435 RESID 3 (E): C 176.154 176.154 174.779 1.375 RESID 3 (E): CA 56.469 56.469 56.500 -0.031 RESID 3 (E): CB 30.382 30.382 29.937 0.445 RESID 3 (E): H 8.587 8.587 8.643 -0.056 RESID 4 (V): N 121.132 121.132 124.334 -3.202 RESID 4 (V): HA 4.121 4.121 4.163 -0.042 RESID 4 (V): C 175.762 175.762 176.325 -0.563 RESID 4 (V): CA 62.028 62.028 61.290 0.738 RESID 4 (V): CB 33.056 33.056 34.123 -1.067 RESID 4 (V): H 8.172 8.172 8.113 0.059 RESID 5 (E): N 125.223 125.223 124.517 0.706 RESID 5 (E): HA 4.324 4.324 4.348 -0.024 RESID 5 (E): C 176.006 176.006 176.084 -0.078 RESID 5 (E): CA 56.389 56.389 56.358 0.031 RESID 5 (E): CB 30.419 30.419 27.486 2.933 RESID 5 (E): H 8.472 8.472 8.765 -0.293 RESID 6 (V): N 123.435 123.435 120.935 2.500 RESID 6 (V): HA 4.436 4.436 3.953 0.483 RESID 6 (V): CA 59.746 59.746 64.805 -5.059 RESID 6 (V): CB 32.738 32.738 30.743 1.995 RESID 6 (V): H 8.288 8.288 7.983 0.305 RESID 7 (P): HA 4.436 4.436 4.583 -0.147 RESID 7 (P): C 177.461 177.461 176.492 0.969 RESID 7 (P): CA 63.345 63.345 62.350 0.995 RESID 7 (P): CB 32.304 32.304 32.720 -0.416 RESID 8 (G): N 108.925 108.925 106.387 2.538 RESID 8 (G): C 173.995 173.995 173.322 0.673 RESID 8 (G): CA 45.426 45.426 44.869 0.557 RESID 8 (G): H 8.334 8.334 8.214 0.120 RESID 9 (L): N 121.559 121.559 121.136 0.423 RESID 9 (L): HA 4.459 4.459 4.755 -0.296 RESID 9 (L): C 176.870 176.870 175.773 1.097 RESID 9 (L): CA 55.621 55.621 54.369 1.252 RESID 9 (L): CB 43.048 43.048 42.204 0.844 RESID 9 (L): H 8.150 8.150 8.488 -0.338 RESID 10 (L): N 122.690 122.690 123.680 -0.990 RESID 10 (L): HA 5.161 5.161 4.455 0.706 RESID 10 (L): C 177.427 177.427 177.030 0.397 RESID 10 (L): CA 53.862 53.862 55.464 -1.602 RESID 10 (L): CB 43.648 43.648 41.241 2.407 RESID 10 (L): H 8.348 8.348 7.958 0.390 RESID 11 (T): N 124.118 124.118 121.143 2.975 RESID 11 (T): HA 4.295 4.295 4.438 -0.143 RESID 11 (T): C 172.853 172.853 173.927 -1.074 RESID 11 (T): CA 63.577 63.577 61.277 2.300 RESID 11 (T): CB 69.325 69.325 70.730 -1.405 RESID 11 (T): H 9.186 9.186 8.221 0.965 RESID 12 (D): N 127.226 127.226 125.778 1.448 RESID 12 (D): HA 4.297 4.297 3.824 0.473 RESID 12 (D): C 176.060 176.060 175.868 0.192 RESID 12 (D): CA 53.779 53.779 53.522 0.257 RESID 12 (D): CB 39.044 39.044 37.939 1.105 RESID 12 (D): H 8.880 8.880 8.422 0.458 RESID 13 (H): N 127.146 127.146 121.961 5.185 RESID 13 (H): HA 5.308 5.308 4.492 0.816 RESID 13 (H): C 175.365 175.365 173.859 1.506 RESID 13 (H): CA 53.158 53.158 55.479 -2.321 RESID 13 (H): CB 28.954 28.954 27.783 1.171 RESID 13 (H): H 8.867 8.867 7.916 0.951 RESID 14 (T): N 112.885 112.885 110.138 2.747 RESID 14 (T): HA 4.522 4.522 4.651 -0.129 RESID 14 (T): C 174.626 174.626 174.315 0.311 RESID 14 (T): CA 63.245 63.245 60.679 2.566 RESID 14 (T): CB 70.178 70.178 70.947 -0.769 RESID 14 (T): H 8.583 8.583 7.732 0.851 RESID 15 (V): N 113.207 113.207 120.129 -6.922 RESID 15 (V): HA 4.645 4.645 4.581 0.064 RESID 15 (V): C 175.216 175.216 174.466 0.750 RESID 15 (V): CA 62.263 62.263 61.315 0.948 RESID 15 (V): CB 35.380 35.380 32.785 2.595 RESID 15 (V): H 9.104 9.104 8.329 0.775 RESID 16 (S): N 122.970 122.970 115.053 7.917 RESID 16 (S): HA 4.196 4.196 4.702 -0.506 RESID 16 (S): C 174.515 174.515 175.721 -1.206 RESID 16 (S): CA 57.126 57.126 55.805 1.321 RESID 16 (S): CB 67.073 67.073 65.381 1.692 RESID 16 (S): H 9.340 9.340 7.682 1.658 RESID 17 (S): N 116.643 116.643 122.224 -5.581 RESID 17 (S): HA 4.157 4.157 4.289 -0.132 RESID 17 (S): C 176.576 176.576 175.759 0.817 RESID 17 (S): CA 62.451 62.451 61.546 0.905 RESID 17 (S): CB 62.539 62.539 63.014 -0.475 RESID 17 (S): H 8.926 8.926 8.911 0.015 RESID 18 (I): N 120.198 120.198 114.346 5.852 RESID 18 (I): HA 4.071 4.071 4.393 -0.322 RESID 18 (I): C 177.925 177.925 177.590 0.335 RESID 18 (I): CA 64.381 64.381 62.446 1.935 RESID 18 (I): CB 37.580 37.580 38.097 -0.517 RESID 18 (I): H 7.848 7.848 7.500 0.348 RESID 19 (G): N 111.905 111.905 108.755 3.150 RESID 19 (G): C 176.153 176.153 176.202 -0.049 RESID 19 (G): CA 46.840 46.840 47.248 -0.408 RESID 19 (G): H 7.921 7.921 8.139 -0.218 RESID 20 (H): N 120.808 120.808 121.344 -0.536 RESID 20 (H): HA 4.762 4.762 4.537 0.225 RESID 20 (H): C 178.606 178.606 177.147 1.459 RESID 20 (H): CA 57.858 57.858 59.406 -1.548 RESID 20 (H): CB 27.715 27.715 30.219 -2.504 RESID 20 (H): H 8.842 8.842 8.589 0.253 RESID 21 (D): N 121.572 121.572 119.672 1.900 RESID 21 (D): HA 4.534 4.534 4.494 0.040 RESID 21 (D): C 179.630 179.630 178.585 1.045 RESID 21 (D): CA 57.505 57.505 57.035 0.470 RESID 21 (D): CB 39.765 39.765 40.345 -0.580 RESID 21 (D): H 8.592 8.592 7.727 0.865 RESID 22 (F): N 123.889 123.889 122.674 1.215 RESID 22 (F): HA 4.095 4.095 4.151 -0.056 RESID 22 (F): C 175.647 175.647 176.721 -1.074 RESID 22 (F): CA 62.928 62.928 62.031 0.897 RESID 22 (F): CB 39.147 39.147 39.258 -0.111 RESID 22 (F): H 8.790 8.790 8.946 -0.156 RESID 23 (Y): N 119.855 119.855 120.101 -0.246 RESID 23 (Y): HA 3.781 3.781 3.991 -0.210 RESID 23 (Y): C 177.585 177.585 177.360 0.225 RESID 23 (Y): CA 62.973 62.973 62.811 0.162 RESID 23 (Y): CB 38.379 38.379 38.324 0.055 RESID 23 (Y): H 9.008 9.008 7.975 1.033 RESID 24 (R): N 120.673 120.673 118.531 2.142 RESID 24 (R): HA 3.718 3.718 3.838 -0.120 RESID 24 (R): C 177.149 177.149 178.676 -1.527 RESID 24 (R): CA 59.360 59.360 59.163 0.197 RESID 24 (R): CB 30.434 30.434 30.277 0.157 RESID 24 (R): H 8.576 8.576 7.623 0.953 RESID 25 (A): N 120.718 120.718 122.817 -2.099 RESID 25 (A): HA 4.111 4.111 4.106 0.005 RESID 25 (A): C 179.502 179.502 179.112 0.390 RESID 25 (A): CA 54.810 54.810 54.859 -0.049 RESID 25 (A): CB 19.390 19.390 18.566 0.824 RESID 25 (A): H 8.080 8.080 8.464 -0.384 RESID 26 (F): N 118.193 118.193 119.088 -0.895 RESID 26 (F): HA 3.498 3.498 3.839 -0.341 RESID 26 (F): C 177.120 177.120 176.844 0.276 RESID 26 (F): CA 61.297 61.297 61.132 0.165 RESID 26 (F): CB 39.907 39.907 39.237 0.670 RESID 26 (F): H 8.467 8.467 8.205 0.262 RESID 27 (S): N 112.572 112.572 113.760 -1.188 RESID 27 (S): HA 3.845 3.845 4.253 -0.408 RESID 27 (S): C 176.828 176.828 176.478 0.350 RESID 27 (S): CA 61.656 61.656 60.999 0.657 RESID 27 (S): CB 62.952 62.952 62.885 0.067 RESID 27 (S): H 8.477 8.477 8.017 0.460 RESID 28 (D): N 119.022 119.022 121.517 -2.495 RESID 28 (D): HA 4.424 4.424 4.494 -0.070 RESID 28 (D): C 177.325 177.325 177.317 0.008 RESID 28 (D): CA 56.657 56.657 56.397 0.260 RESID 28 (D): CB 41.274 41.274 40.938 0.336 RESID 28 (D): H 8.019 8.019 8.164 -0.145 RESID 29 (K): N 115.330 115.330 115.335 -0.005 RESID 29 (K): HA 4.359 4.359 4.397 -0.038 RESID 29 (K): C 175.910 175.910 176.065 -0.155 RESID 29 (K): CA 55.164 55.164 55.034 0.130 RESID 29 (K): CB 35.310 35.310 32.329 2.981 RESID 29 (K): H 6.910 6.910 7.561 -0.651 RESID 30 (W): N 122.847 122.847 123.345 -0.498 RESID 30 (W): HA 4.177 4.177 4.091 0.086 RESID 30 (W): C 175.188 175.188 175.148 0.040 RESID 30 (W): CA 58.041 58.041 58.554 -0.513 RESID 30 (W): CB 29.920 29.920 29.666 0.254 RESID 30 (W): H 7.638 7.638 7.580 0.058 RESID 31 (E): N 128.182 128.182 123.734 4.448 RESID 31 (E): HA 4.159 4.159 3.947 0.212 RESID 31 (E): C 173.960 173.960 173.506 0.454 RESID 31 (E): CA 55.114 55.114 55.091 0.023 RESID 31 (E): CB 31.083 31.083 31.311 -0.228 RESID 31 (E): H 7.426 7.426 7.355 0.071 RESID 32 (S): N 115.672 115.672 116.168 -0.496 RESID 32 (S): HA 4.100 4.100 4.627 -0.527 RESID 32 (S): C 173.864 173.864 173.820 0.044 RESID 32 (S): CA 57.344 57.344 57.685 -0.341 RESID 32 (S): CB 64.220 64.220 65.670 -1.450 RESID 32 (S): H 7.276 7.276 7.873 -0.597 RESID 33 (D): N 123.759 123.759 121.631 2.128 RESID 33 (D): HA 4.623 4.623 4.446 0.177 RESID 33 (D): C 176.175 176.175 176.857 -0.682 RESID 33 (D): CA 54.129 54.129 54.733 -0.605 RESID 33 (D): CB 40.610 40.610 41.295 -0.685 RESID 33 (D): H 8.429 8.429 8.748 -0.319 RESID 34 (Y): N 122.283 122.283 118.587 3.696 RESID 34 (Y): HA 4.574 4.574 4.597 -0.023 RESID 34 (Y): C 177.025 177.025 176.390 0.635 RESID 34 (Y): CA 58.817 58.817 57.553 1.264 RESID 34 (Y): CB 39.134 39.134 39.353 -0.219 RESID 34 (Y): H 8.649 8.649 7.732 0.917 RESID 35 (T): N 116.852 116.852 112.836 4.016 RESID 35 (T): HA 4.311 4.311 4.091 0.220 RESID 35 (T): C 174.704 174.704 174.338 0.366 RESID 35 (T): CA 61.364 61.364 62.875 -1.511 RESID 35 (T): CB 69.454 69.454 68.768 0.686 RESID 35 (T): H 8.067 8.067 8.486 -0.419 RESID 36 (G): N 107.698 107.698 107.415 0.283 RESID 36 (G): C 171.455 171.455 174.228 -2.773 RESID 36 (G): CA 44.518 44.518 45.087 -0.569 RESID 36 (G): H 5.732 5.732 6.573 -0.841 RESID 37 (N): N 117.424 117.424 118.945 -1.521 RESID 37 (N): HA 4.985 4.985 4.721 0.264 RESID 37 (N): C 175.393 175.393 173.674 1.719 RESID 37 (N): CA 53.833 53.833 53.281 0.552 RESID 37 (N): CB 40.513 40.513 37.240 3.273 RESID 37 (N): H 8.346 8.346 8.519 -0.173 RESID 38 (L): N 126.809 126.809 118.560 8.249 RESID 38 (L): HA 4.998 4.998 5.648 -0.650 RESID 38 (L): C 175.770 175.770 175.367 0.403 RESID 38 (L): CA 55.014 55.014 52.852 2.162 RESID 38 (L): CB 45.066 45.066 45.528 -0.462 RESID 38 (L): H 8.469 8.469 7.789 0.680 RESID 39 (T): N 119.369 119.369 114.342 5.027 RESID 39 (T): HA 4.799 4.799 4.919 -0.120 RESID 39 (T): C 172.224 172.224 172.693 -0.469 RESID 39 (T): CA 61.958 61.958 60.545 1.413 RESID 39 (T): CB 70.327 70.327 72.119 -1.792 RESID 39 (T): H 8.849 8.849 8.900 -0.051 RESID 40 (I): N 125.490 125.490 123.972 1.518 RESID 40 (I): HA 4.520 4.520 4.378 0.142 RESID 40 (I): C 173.125 173.125 173.744 -0.619 RESID 40 (I): CA 61.181 61.181 60.338 0.843 RESID 40 (I): CB 37.450 37.450 40.182 -2.732 RESID 40 (I): H 8.562 8.562 7.925 0.637 RESID 41 (N): N 124.656 124.656 124.157 0.499 RESID 41 (N): HA 4.900 4.900 5.694 -0.794 RESID 41 (N): C 173.445 173.445 174.028 -0.583 RESID 41 (N): CA 52.079 52.079 51.605 0.474 RESID 41 (N): CB 42.116 42.116 42.365 -0.249 RESID 41 (N): H 9.173 9.173 8.806 0.367 RESID 42 (E): N 120.095 120.095 121.997 -1.902 RESID 42 (E): HA 5.385 5.385 5.328 0.057 RESID 42 (E): C 173.971 173.971 175.237 -1.266 RESID 42 (E): CA 54.130 54.130 54.530 -0.400 RESID 42 (E): CB 35.457 35.457 33.605 1.852 RESID 42 (E): H 7.741 7.741 8.227 -0.486 RESID 43 (R): N 127.178 127.178 121.581 5.597 RESID 43 (R): HA 5.033 5.033 4.834 0.199 RESID 43 (R): CA 52.695 52.695 52.422 0.273 RESID 43 (R): CB 32.488 32.488 32.660 -0.172 RESID 43 (R): H 9.039 9.039 8.717 0.322 RESID 44 (P): HA 4.727 4.727 4.612 0.115 RESID 44 (P): C 176.335 176.335 175.931 0.404 RESID 44 (P): CA 63.342 63.342 62.794 0.548 RESID 44 (P): CB 32.674 32.674 32.020 0.654 RESID 45 (S): N 117.089 117.089 122.634 -5.545 RESID 45 (S): HA 4.837 4.837 4.724 0.113 RESID 45 (S): C 174.334 174.334 174.558 -0.224 RESID 45 (S): CA 56.688 56.688 57.541 -0.853 RESID 45 (S): CB 64.628 64.628 64.510 0.118 RESID 45 (S): H 8.497 8.497 8.930 -0.433 RESID 46 (A): N 126.901 126.901 127.813 -0.912 RESID 46 (A): HA 4.222 4.222 4.061 0.161 RESID 46 (A): C 178.171 178.171 178.469 -0.298 RESID 46 (A): CA 54.088 54.088 54.220 -0.132 RESID 46 (A): CB 18.592 18.592 18.954 -0.362 RESID 46 (A): H 8.780 8.780 8.700 0.080 RESID 47 (R): N 117.860 117.860 117.097 0.763 RESID 47 (R): HA 4.410 4.410 4.157 0.253 RESID 47 (R): C 175.674 175.674 176.518 -0.844 RESID 47 (R): CA 56.252 56.252 58.050 -1.798 RESID 47 (R): CB 30.586 30.586 29.617 0.969 RESID 47 (R): H 8.381 8.381 8.014 0.367 RESID 48 (A): N 121.099 121.099 117.531 3.568 RESID 48 (A): HA 4.419 4.419 4.635 -0.216 RESID 48 (A): C 176.874 176.874 175.953 0.921 RESID 48 (A): CA 53.268 53.268 52.227 1.041 RESID 48 (A): CB 19.781 19.781 21.614 -1.833 RESID 48 (A): H 8.012 8.012 8.177 -0.165 RESID 49 (G): N 106.126 106.126 107.283 -1.157 RESID 49 (G): C 172.803 172.803 172.082 0.721 RESID 49 (G): CA 44.490 44.490 46.027 -1.537 RESID 49 (G): H 7.946 7.946 8.544 -0.598 RESID 50 (S): N 113.972 113.972 116.121 -2.149 RESID 50 (S): HA 4.736 4.736 5.144 -0.408 RESID 50 (S): C 171.367 171.367 172.574 -1.207 RESID 50 (S): CA 57.165 57.165 56.179 0.986 RESID 50 (S): CB 66.797 66.797 66.268 0.529 RESID 50 (S): H 7.631 7.631 8.191 -0.560 RESID 51 (W): N 121.787 121.787 123.365 -1.578 RESID 51 (W): HA 4.856 4.856 4.192 0.664 RESID 51 (W): C 176.055 176.055 175.811 0.244 RESID 51 (W): CA 56.793 56.793 57.279 -0.486 RESID 51 (W): CB 30.534 30.534 30.515 0.019 RESID 51 (W): H 8.588 8.588 8.594 -0.006 RESID 52 (I): N 126.898 126.898 124.750 2.148 RESID 52 (I): HA 5.071 5.071 4.825 0.246 RESID 52 (I): C 175.754 175.754 175.123 0.631 RESID 52 (I): CA 56.733 56.733 58.545 -1.812 RESID 52 (I): CB 38.355 38.355 38.285 0.070 RESID 52 (I): H 8.963 8.963 9.084 -0.121 RESID 53 (T): N 116.271 116.271 123.667 -7.396 RESID 53 (T): HA 5.095 5.095 4.789 0.306 RESID 53 (T): C 173.382 173.382 172.839 0.543 RESID 53 (T): CA 59.290 59.290 61.771 -2.481 RESID 53 (T): CB 71.819 71.819 70.907 0.912 RESID 53 (T): H 8.371 8.371 9.147 -0.776 RESID 54 (I): N 124.947 124.947 129.694 -4.747 RESID 54 (I): HA 5.183 5.183 5.094 0.089 RESID 54 (I): C 175.952 175.952 173.915 2.037 RESID 54 (I): CA 60.594 60.594 58.358 2.236 RESID 54 (I): CB 38.617 38.617 40.802 -2.185 RESID 54 (I): H 9.056 9.056 9.033 0.023 RESID 55 (T): N 118.298 118.298 123.105 -4.807 RESID 55 (T): HA 5.458 5.458 5.120 0.338 RESID 55 (T): C 173.980 173.980 173.575 0.405 RESID 55 (T): CA 58.717 58.717 59.781 -1.064 RESID 55 (T): CB 71.839 71.839 71.071 0.768 RESID 55 (T): H 9.250 9.250 8.895 0.355 RESID 56 (V): N 120.047 120.047 125.928 -5.881 RESID 56 (V): HA 4.420 4.420 4.708 -0.288 RESID 56 (V): C 176.226 176.226 176.534 -0.308 RESID 56 (V): CA 61.041 61.041 61.725 -0.684 RESID 56 (V): CB 33.761 33.761 31.943 1.818 RESID 56 (V): H 8.435 8.435 8.815 -0.380 RESID 57 (N): N 125.479 125.479 126.870 -1.391 RESID 57 (N): HA 4.195 4.195 4.263 -0.068 RESID 57 (N): C 175.026 175.026 175.593 -0.567 RESID 57 (N): CA 55.696 55.696 56.576 -0.880 RESID 57 (N): CB 36.999 36.999 37.345 -0.346 RESID 57 (N): H 9.199 9.199 9.390 -0.191 RESID 58 (Q): N 116.897 116.897 116.300 0.597 RESID 58 (Q): HA 4.186 4.186 4.490 -0.304 RESID 58 (Q): C 175.237 175.237 174.786 0.451 RESID 58 (Q): CA 56.839 56.839 55.494 1.345 RESID 58 (Q): CB 28.583 28.583 31.064 -2.481 RESID 58 (Q): H 8.576 8.576 8.249 0.327 RESID 59 (D): N 122.465 122.465 122.796 -0.331 RESID 59 (D): HA 4.716 4.716 4.898 -0.182 RESID 59 (D): C 175.302 175.302 174.476 0.826 RESID 59 (D): CA 54.133 54.133 53.731 0.402 RESID 59 (D): CB 41.453 41.453 44.172 -2.719 RESID 59 (D): H 8.343 8.343 8.251 0.092 RESID 60 (V): N 124.577 124.577 123.390 1.187 RESID 60 (V): HA 3.877 3.877 4.145 -0.268 RESID 60 (V): C 176.802 176.802 175.652 1.150 RESID 60 (V): CA 63.781 63.781 62.908 0.873 RESID 60 (V): CB 31.734 31.734 32.750 -1.016 RESID 60 (V): H 8.754 8.754 8.717 0.037 RESID 61 (I): N 123.852 123.852 124.354 -0.502 RESID 61 (I): HA 4.519 4.519 4.570 -0.051 RESID 61 (I): C 175.073 175.073 175.132 -0.059 RESID 61 (I): CA 60.599 60.599 61.159 -0.560 RESID 61 (I): CB 38.970 38.970 40.163 -1.193 RESID 61 (I): H 8.984 8.984 8.070 0.914 RESID 62 (F): N 119.927 119.927 120.834 -0.907 RESID 62 (F): HA 4.646 4.646 4.857 -0.211 RESID 62 (F): C 171.958 171.958 172.802 -0.844 RESID 62 (F): CA 58.371 58.371 57.438 0.933 RESID 62 (F): CB 42.810 42.810 42.712 0.098 RESID 62 (F): H 7.557 7.557 7.603 -0.046 RESID 63 (Q): N 125.524 125.524 122.665 2.859 RESID 63 (Q): HA 5.109 5.109 4.813 0.296 RESID 63 (Q): C 172.837 172.837 173.536 -0.699 RESID 63 (Q): CA 53.762 53.762 53.880 -0.118 RESID 63 (Q): CB 32.680 32.680 32.779 -0.099 RESID 63 (Q): H 7.389 7.389 7.681 -0.292 RESID 64 (T): N 115.981 115.981 114.890 1.091 RESID 64 (T): HA 4.428 4.428 4.519 -0.091 RESID 64 (T): C 169.980 169.980 172.132 -2.152 RESID 64 (T): CA 60.555 60.555 61.029 -0.473 RESID 64 (T): CB 69.083 69.083 71.802 -2.719 RESID 64 (T): H 8.588 8.588 8.737 -0.149 RESID 65 (F): N 125.997 125.997 123.578 2.419 RESID 65 (F): HA 4.414 4.414 4.541 -0.127 RESID 65 (F): C 173.940 173.940 174.423 -0.483 RESID 65 (F): CA 57.250 57.250 57.257 -0.007 RESID 65 (F): CB 40.713 40.713 40.120 0.593 RESID 65 (F): H 8.054 8.054 8.275 -0.221 RESID 66 (L): N 127.935 127.935 125.545 2.390 RESID 66 (L): HA 4.452 4.452 4.545 -0.093 RESID 66 (L): C 174.502 174.502 175.123 -0.621 RESID 66 (L): CB 43.609 43.609 44.691 -1.082 RESID 66 (L): H 8.383 8.383 8.543 -0.160 RESID 67 (F): N 123.162 123.162 119.050 4.112 RESID 67 (F): HA 4.624 4.624 5.467 -0.843 RESID 67 (F): CB 39.127 39.127 40.659 -1.532 RESID 67 (F): H 8.285 8.285 8.787 -0.502 RESID 68 (P): HA 4.447 4.447 4.517 -0.070 RESID 68 (P): C 175.918 175.918 177.082 -1.164 RESID 68 (P): CA 61.623 61.623 63.966 -2.343 RESID 68 (P): CB 32.221 32.221 32.254 -0.033 RESID 69 (L): N 121.360 121.360 119.679 1.681 RESID 69 (L): HA 4.194 4.194 4.441 -0.247 RESID 69 (L): CA 55.251 55.251 55.428 -0.177 RESID 69 (L): CB 40.677 40.677 41.846 -1.169 RESID 69 (L): H 8.300 8.300 8.348 -0.048 RESID 70 (K): N 123.012 123.012 119.181 3.831 RESID 70 (K): CA 55.700 55.700 55.895 -0.195 RESID 70 (K): CB 29.720 29.720 33.407 -3.687 RESID 70 (K): H 8.156 8.156 7.784 0.372 RESID 71 (R): N 125.250 125.250 122.846 2.404 RESID 71 (R): C 179.581 179.581 176.814 2.767 RESID 71 (R): CA 57.218 57.218 56.464 0.754 RESID 71 (R): H 8.279 8.279 8.792 -0.513 RESID 72 (D): N 119.355 119.355 120.229 -0.874 RESID 72 (D): HA 4.746 4.746 4.523 0.223 RESID 72 (D): C 177.124 177.124 177.365 -0.241 RESID 72 (D): CA 55.673 55.673 55.977 -0.304 RESID 72 (D): CB 40.047 40.047 40.450 -0.403 RESID 72 (D): H 8.182 8.182 8.312 -0.130 RESID 73 (F): N 122.846 122.846 121.716 1.130 RESID 73 (F): HA 4.130 4.130 4.102 0.028 RESID 73 (F): C 176.729 176.729 176.825 -0.096 RESID 73 (F): CA 63.022 63.022 62.289 0.732 RESID 73 (F): CB 40.204 40.204 39.209 0.995 RESID 73 (F): H 8.197 8.197 8.102 0.095 RESID 74 (E): N 118.652 118.652 118.584 0.068 RESID 74 (E): HA 3.844 3.844 3.903 -0.059 RESID 74 (E): C 179.310 179.310 178.723 0.587 RESID 74 (E): CA 60.651 60.651 59.730 0.921 RESID 74 (E): CB 28.649 28.649 29.375 -0.726 RESID 74 (E): H 9.098 9.098 9.086 0.012 RESID 75 (K): N 117.836 117.836 119.445 -1.609 RESID 75 (K): HA 4.079 4.079 4.092 -0.013 RESID 75 (K): C 179.312 179.312 179.341 -0.029 RESID 75 (K): CA 59.280 59.280 59.427 -0.147 RESID 75 (K): CB 32.343 32.343 32.238 0.105 RESID 75 (K): H 8.078 8.078 7.749 0.329 RESID 76 (T): N 118.581 118.581 117.541 1.040 RESID 76 (T): HA 4.168 4.168 4.149 0.019 RESID 76 (T): C 175.873 175.873 176.790 -0.917 RESID 76 (T): CA 67.009 67.009 66.918 0.091 RESID 76 (T): CB 68.404 68.404 68.577 -0.173 RESID 76 (T): H 8.031 8.031 8.340 -0.309 RESID 77 (V): N 122.994 122.994 121.732 1.262 RESID 77 (V): HA 3.392 3.392 3.555 -0.163 RESID 77 (V): C 177.137 177.137 177.580 -0.443 RESID 77 (V): CA 67.455 67.455 66.904 0.551 RESID 77 (V): CB 31.573 31.573 31.255 0.318 RESID 77 (V): H 7.999 7.999 8.142 -0.143 RESID 78 (V): N 117.994 117.994 118.936 -0.942 RESID 78 (V): HA 3.548 3.548 3.502 0.046 RESID 78 (V): C 177.830 177.830 177.545 0.285 RESID 78 (V): CA 67.274 67.274 66.464 0.810 RESID 78 (V): CB 31.743 31.743 31.285 0.458 RESID 78 (V): H 7.745 7.745 7.980 -0.235 RESID 79 (A): N 120.460 120.460 121.219 -0.759 RESID 79 (A): HA 4.180 4.180 4.064 0.116 RESID 79 (A): C 176.512 176.512 179.151 -2.639 RESID 79 (A): CA 55.101 55.101 54.956 0.145 RESID 79 (A): CB 18.170 18.170 18.097 0.073 RESID 79 (A): H 7.844 7.844 8.404 -0.560 RESID 80 (A): N 119.351 119.351 120.518 -1.167 RESID 80 (A): HA 2.996 2.996 3.711 -0.715 RESID 80 (A): C 180.805 180.805 179.439 1.366 RESID 80 (A): CA 54.657 54.657 54.874 -0.217 RESID 80 (A): CB 19.358 19.358 18.488 0.870 RESID 80 (A): H 8.178 8.178 8.007 0.171 RESID 81 (L): N 123.041 123.041 119.559 3.482 RESID 81 (L): HA 3.864 3.864 4.026 -0.162 RESID 81 (L): C 179.526 179.526 179.079 0.447 RESID 81 (L): CA 58.885 58.885 57.763 1.123 RESID 81 (L): CB 42.551 42.551 41.627 0.924 RESID 81 (L): H 8.469 8.469 7.278 1.191 RESID 82 (I): N 119.350 119.350 118.474 0.876 RESID 82 (I): HA 3.827 3.827 3.574 0.253 RESID 82 (I): C 179.375 179.375 178.188 1.187 RESID 82 (I): CA 64.579 64.579 65.438 -0.859 RESID 82 (I): CB 38.614 38.614 37.675 0.939 RESID 82 (I): H 7.988 7.988 7.276 0.712 RESID 83 (Q): N 118.033 118.033 118.264 -0.231 RESID 83 (Q): HA 4.193 4.193 3.937 0.256 RESID 83 (Q): C 179.932 179.932 178.633 1.299 RESID 83 (Q): CA 59.163 59.163 58.743 0.420 RESID 83 (Q): CB 28.694 28.694 28.022 0.672 RESID 83 (Q): H 8.665 8.665 8.190 0.475 RESID 84 (T): N 118.583 118.583 115.323 3.260 RESID 84 (T): HA 3.813 3.813 4.061 -0.248 RESID 84 (T): C 175.824 175.824 176.242 -0.418 RESID 84 (T): CA 68.515 68.515 67.577 0.938 RESID 84 (T): CB 67.514 67.514 68.815 -1.301 RESID 84 (T): H 8.355 8.355 8.190 0.165 RESID 85 (E): N 121.547 121.547 120.688 0.859 RESID 85 (E): HA 4.173 4.173 4.121 0.052 RESID 85 (E): C 178.637 178.637 178.515 0.122 RESID 85 (E): CA 60.376 60.376 59.199 1.177 RESID 85 (E): CB 29.212 29.212 28.891 0.321 RESID 85 (E): H 7.846 7.846 7.840 0.006 RESID 86 (E): N 118.203 118.203 119.365 -1.162 RESID 86 (E): HA 4.104 4.104 4.043 0.061 RESID 86 (E): C 179.080 179.080 178.861 0.219 RESID 86 (E): CA 59.684 59.684 58.945 0.739 RESID 86 (E): CB 29.558 29.558 29.070 0.488 RESID 86 (E): H 8.154 8.154 8.525 -0.371 RESID 87 (A): N 121.242 121.242 121.584 -0.342 RESID 87 (A): HA 4.176 4.176 4.162 0.014 RESID 87 (A): C 181.299 181.299 179.237 2.062 RESID 87 (A): CA 55.216 55.216 54.750 0.466 RESID 87 (A): CB 19.233 19.233 18.652 0.581 RESID 87 (A): H 8.181 8.181 7.470 0.711 RESID 88 (L): N 119.086 119.086 117.627 1.459 RESID 88 (L): HA 3.997 3.997 4.118 -0.121 RESID 88 (L): C 179.526 179.526 178.316 1.210 RESID 88 (L): CA 57.548 57.548 56.163 1.385 RESID 88 (L): CB 41.244 41.244 41.522 -0.278 RESID 88 (L): H 8.379 8.379 7.507 0.872 RESID 89 (N): N 119.429 119.429 118.835 0.594 RESID 89 (N): HA 4.567 4.567 4.519 0.048 RESID 89 (N): C 177.117 177.117 177.171 -0.054 RESID 89 (N): CA 56.004 56.004 56.468 -0.464 RESID 89 (N): CB 38.349 38.349 38.118 0.231 RESID 89 (N): H 8.271 8.271 8.827 -0.556 RESID 90 (R): N 118.735 118.735 116.983 1.752 RESID 90 (R): HA 4.153 4.153 4.465 -0.312 RESID 90 (R): C 177.836 177.836 177.180 0.656 RESID 90 (R): CA 58.574 58.574 55.911 2.663 RESID 90 (R): CB 30.230 30.230 29.765 0.465 RESID 90 (R): H 8.010 8.010 7.883 0.127 RESID 91 (R): N 118.976 118.976 119.454 -0.478 RESID 91 (R): HA 4.209 4.209 4.261 -0.052 RESID 91 (R): C 177.455 177.455 177.849 -0.394 RESID 91 (R): CA 58.026 58.026 58.416 -0.390 RESID 91 (R): CB 30.787 30.787 31.185 -0.398 RESID 91 (R): H 7.833 7.833 7.675 0.158 RESID 92 (Q): N 118.834 118.834 113.923 4.911 RESID 92 (Q): HA 4.257 4.257 4.535 -0.278 RESID 92 (Q): C 177.362 177.362 177.562 -0.200 RESID 92 (Q): CA 57.488 57.488 56.882 0.606 RESID 92 (Q): CB 29.132 29.132 30.734 -1.602 RESID 92 (Q): H 7.988 7.988 8.188 -0.200 RESID 93 (I): N 120.499 120.499 122.516 -2.017 RESID 93 (I): HA 4.016 4.016 3.858 0.158 RESID 93 (I): C 177.002 177.002 176.872 0.130 RESID 93 (I): CA 62.861 62.861 64.940 -2.079 RESID 93 (I): CB 38.568 38.568 37.484 1.084 RESID 93 (I): H 7.976 7.976 7.876 0.100 RESID 94 (N): N 120.172 120.172 119.438 0.734 RESID 94 (N): HA 4.639 4.639 4.302 0.337 RESID 94 (N): C 176.336 176.336 177.485 -1.149 RESID 94 (N): CA 54.317 54.317 56.231 -1.914 RESID 94 (N): CB 38.600 38.600 37.160 1.440 RESID 94 (N): H 8.272 8.272 8.119 0.153 RESID 95 (Q): N 120.288 120.288 119.529 0.759 RESID 95 (Q): HA 4.180 4.180 3.990 0.190 RESID 95 (Q): C 176.701 176.701 177.731 -1.030 RESID 95 (Q): CA 57.179 57.179 58.726 -1.547 RESID 95 (Q): CB 28.996 28.996 28.593 0.403 RESID 95 (Q): H 8.303 8.303 7.970 0.333 RESID 96 (A): N 123.219 123.219 121.245 1.974 RESID 96 (A): HA 4.261 4.261 4.273 -0.012 RESID 96 (A): C 178.429 178.429 179.983 -1.554 RESID 96 (A): CA 53.432 53.432 54.544 -1.112 RESID 96 (A): CB 18.773 18.773 18.827 -0.054 RESID 96 (A): H 8.112 8.112 7.561 0.551 RESID 97 (L): N 119.452 119.452 118.275 1.177 RESID 97 (L): HA 4.301 4.301 4.318 -0.017 RESID 97 (L): C 177.834 177.834 178.746 -0.912 RESID 97 (L): CA 55.746 55.746 57.559 -1.813 RESID 97 (L): CB 42.290 42.290 41.597 0.693 RESID 97 (L): H 7.932 7.932 8.240 -0.308 RESID 98 (L): N 121.124 121.124 121.013 0.111 RESID 98 (L): HA 4.377 4.377 4.232 0.145 RESID 98 (L): C 177.729 177.729 177.123 0.606 RESID 98 (L): CA 55.426 55.426 55.588 -0.162 RESID 98 (L): CB 42.406 42.406 42.577 -0.171 RESID 98 (L): H 7.947 7.947 7.971 -0.024 RESID 99 (S): N 115.913 115.913 111.997 3.916 RESID 99 (S): HA 4.525 4.525 4.156 0.369 RESID 99 (S): C 174.980 174.980 173.698 1.282 RESID 99 (S): CA 58.478 58.478 59.518 -1.040 RESID 99 (S): CB 63.839 63.839 61.643 2.196 RESID 99 (S): H 8.238 8.238 7.927 0.311 RESID 100 (T): N 114.610 114.610 116.726 -2.116 RESID 100 (T): HA 4.361 4.361 4.575 -0.214 RESID 100 (T): C 175.368 175.368 174.025 1.343 RESID 100 (T): CA 62.195 62.195 61.960 0.235 RESID 100 (T): CB 69.794 69.794 68.934 0.860 RESID 100 (T): H 8.140 8.140 8.174 -0.034 RESID 101 (G): N 110.650 110.650 111.198 -0.548 RESID 101 (G): C 173.935 173.935 173.210 0.725 RESID 101 (G): CA 45.493 45.493 44.878 0.615 RESID 101 (G): H 8.353 8.353 8.495 -0.142 RESID 102 (D): N 120.512 120.512 119.550 0.962 RESID 102 (D): HA 4.603 4.603 4.937 -0.334 RESID 102 (D): C 176.419 176.419 175.930 0.489 RESID 102 (D): CA 54.291 54.291 53.356 0.935 RESID 102 (D): CB 41.277 41.277 44.067 -2.790 RESID 102 (D): H 8.204 8.204 7.975 0.229 RESID 103 (L): N 122.331 122.331 119.038 3.293 RESID 103 (L): HA 4.258 4.258 4.413 -0.155 RESID 103 (L): C 177.394 177.394 175.857 1.537 RESID 103 (L): CA 55.528 55.528 55.425 0.103 RESID 103 (L): CB 42.228 42.228 42.517 -0.289 RESID 103 (L): H 8.170 8.170 8.148 0.022 RESID 104 (A): N 123.139 123.139 122.384 0.755 RESID 104 (A): HA 4.200 4.200 4.631 -0.431 RESID 104 (A): C 177.730 177.730 176.724 1.006 RESID 104 (A): CA 52.774 52.774 51.946 0.828 RESID 104 (A): CB 19.005 19.005 19.309 -0.304 RESID 104 (A): H 8.150 8.150 8.330 -0.180 RESID 105 (H): N 117.105 117.105 118.505 -1.400 RESID 105 (H): HA 4.641 4.641 4.462 0.179 RESID 105 (H): C 174.414 174.414 174.883 -0.469 RESID 105 (H): CA 55.520 55.520 58.089 -2.569 RESID 105 (H): CB 29.278 29.278 30.313 -1.035 RESID 105 (H): H 8.239 8.239 8.065 0.174 RESID 106 (D): N 121.315 121.315 116.798 4.517 RESID 106 (D): HA 4.603 4.603 4.447 0.156 RESID 106 (D): C 176.370 176.370 175.824 0.546 RESID 106 (D): CA 54.319 54.319 53.538 0.782 RESID 106 (D): CB 41.414 41.414 40.405 1.009 RESID 106 (D): H 8.298 8.298 8.168 0.130 RESID 107 (E): N 121.228 121.228 118.875 2.353 RESID 107 (E): HA 4.108 4.108 3.839 0.269 RESID 107 (E): C 176.248 176.248 175.679 0.569 RESID 107 (E): CA 57.192 57.192 57.632 -0.440 RESID 107 (E): CB 30.095 30.095 29.951 0.144 RESID 107 (E): H 8.536 8.536 8.249 0.287 N HA C CA CB H RESID 3 (E): -1.755 -0.435 1.375 -0.031 0.445 -0.056 RESID 4 (V): -3.202 -0.042 -0.563 0.738 -1.067 0.059 RESID 5 (E): 0.706 -0.024 -0.078 0.031 2.933 -0.293 RESID 6 (V): 2.500 0.483 ----- -5.059 1.995 0.305 RESID 7 (P): ----- -0.147 0.969 0.995 -0.416 ----- RESID 8 (G): 2.538 ----- 0.673 0.557 ----- 0.120 RESID 9 (L): 0.423 -0.296 1.097 1.252 0.844 -0.338 RESID 10 (L): -0.990 0.706 0.397 -1.602 2.407 0.390 RESID 11 (T): 2.975 -0.143 -1.074 2.300 -1.405 0.965 RESID 12 (D): 1.448 0.473 0.192 0.257 1.105 0.458 RESID 13 (H): 5.185 0.816 1.506 -2.321 1.171 0.951 RESID 14 (T): 2.747 -0.129 0.311 2.566 -0.769 0.851 RESID 15 (V): -6.922 0.064 0.750 0.948 2.595 0.775 RESID 16 (S): 7.917 -0.506 -1.206 1.321 1.692 1.658 RESID 17 (S): -5.581 -0.132 0.817 0.905 -0.475 0.015 RESID 18 (I): 5.852 -0.322 0.335 1.935 -0.517 0.348 RESID 19 (G): 3.150 ----- -0.049 -0.408 ----- -0.218 RESID 20 (H): -0.536 0.225 1.459 -1.548 -2.504 0.253 RESID 21 (D): 1.900 0.040 1.045 0.470 -0.580 0.865 RESID 22 (F): 1.215 -0.056 -1.074 0.897 -0.111 -0.156 RESID 23 (Y): -0.246 -0.210 0.225 0.162 0.055 1.033 RESID 24 (R): 2.142 -0.120 -1.527 0.197 0.157 0.953 RESID 25 (A): -2.099 0.005 0.390 -0.049 0.824 -0.384 RESID 26 (F): -0.895 -0.341 0.276 0.165 0.670 0.262 RESID 27 (S): -1.188 -0.408 0.350 0.657 0.067 0.460 RESID 28 (D): -2.495 -0.070 0.008 0.260 0.336 -0.145 RESID 29 (K): -0.005 -0.038 -0.155 0.130 2.981 -0.651 RESID 30 (W): -0.498 0.086 0.040 -0.513 0.254 0.058 RESID 31 (E): 4.448 0.212 0.454 0.023 -0.228 0.071 RESID 32 (S): -0.496 -0.527 0.044 -0.341 -1.450 -0.597 RESID 33 (D): 2.128 0.177 -0.682 -0.605 -0.685 -0.319 RESID 34 (Y): 3.696 -0.023 0.635 1.264 -0.219 0.917 RESID 35 (T): 4.016 0.220 0.366 -1.511 0.686 -0.419 RESID 36 (G): 0.283 ----- -2.773 -0.569 ----- -0.841 RESID 37 (N): -1.521 0.264 1.719 0.552 3.273 -0.173 RESID 38 (L): 8.249 -0.650 0.403 2.162 -0.462 0.680 RESID 39 (T): 5.027 -0.120 -0.469 1.413 -1.792 -0.051 RESID 40 (I): 1.518 0.142 -0.619 0.843 -2.732 0.637 RESID 41 (N): 0.499 -0.794 -0.583 0.474 -0.249 0.367 RESID 42 (E): -1.902 0.057 -1.266 -0.400 1.852 -0.486 RESID 43 (R): 5.597 0.199 ----- 0.273 -0.172 0.322 RESID 44 (P): ----- 0.115 0.404 0.548 0.654 ----- RESID 45 (S): -5.545 0.113 -0.224 -0.853 0.118 -0.433 RESID 46 (A): -0.912 0.161 -0.298 -0.132 -0.362 0.080 RESID 47 (R): 0.763 0.253 -0.844 -1.798 0.969 0.367 RESID 48 (A): 3.568 -0.216 0.921 1.041 -1.833 -0.165 RESID 49 (G): -1.157 ----- 0.721 -1.537 ----- -0.598 RESID 50 (S): -2.149 -0.408 -1.207 0.986 0.529 -0.560 RESID 51 (W): -1.578 0.664 0.244 -0.486 0.019 -0.006 RESID 52 (I): 2.148 0.246 0.631 -1.812 0.070 -0.121 RESID 53 (T): -7.396 0.306 0.543 -2.481 0.912 -0.776 RESID 54 (I): -4.747 0.089 2.037 2.236 -2.185 0.023 RESID 55 (T): -4.807 0.338 0.405 -1.064 0.768 0.355 RESID 56 (V): -5.881 -0.288 -0.308 -0.684 1.818 -0.380 RESID 57 (N): -1.391 -0.068 -0.567 -0.880 -0.346 -0.191 RESID 58 (Q): 0.597 -0.304 0.451 1.345 -2.481 0.327 RESID 59 (D): -0.331 -0.182 0.826 0.402 -2.719 0.092 RESID 60 (V): 1.187 -0.268 1.150 0.873 -1.016 0.037 RESID 61 (I): -0.502 -0.051 -0.059 -0.560 -1.193 0.914 RESID 62 (F): -0.907 -0.211 -0.844 0.933 0.098 -0.046 RESID 63 (Q): 2.859 0.296 -0.699 -0.118 -0.099 -0.292 RESID 64 (T): 1.091 -0.091 -2.152 -0.473 -2.719 -0.149 RESID 65 (F): 2.419 -0.127 -0.483 -0.007 0.593 -0.221 RESID 66 (L): 2.390 -0.093 -0.621 ----- -1.082 -0.160 RESID 67 (F): 4.112 -0.843 ----- ----- -1.532 -0.502 RESID 68 (P): ----- -0.070 -1.164 -2.343 -0.033 ----- RESID 69 (L): 1.681 -0.247 ----- -0.177 -1.169 -0.048 RESID 70 (K): 3.831 ----- ----- -0.195 -3.687 0.372 RESID 71 (R): 2.404 ----- 2.767 0.754 ----- -0.513 RESID 72 (D): -0.874 0.223 -0.241 -0.304 -0.403 -0.130 RESID 73 (F): 1.130 0.028 -0.096 0.732 0.995 0.095 RESID 74 (E): 0.068 -0.059 0.587 0.921 -0.726 0.012 RESID 75 (K): -1.609 -0.013 -0.029 -0.147 0.105 0.329 RESID 76 (T): 1.040 0.019 -0.917 0.091 -0.173 -0.309 RESID 77 (V): 1.262 -0.163 -0.443 0.551 0.318 -0.143 RESID 78 (V): -0.942 0.046 0.285 0.810 0.458 -0.235 RESID 79 (A): -0.759 0.116 -2.639 0.145 0.073 -0.560 RESID 80 (A): -1.167 -0.715 1.366 -0.217 0.870 0.171 RESID 81 (L): 3.482 -0.162 0.447 1.123 0.924 1.191 RESID 82 (I): 0.876 0.253 1.187 -0.859 0.939 0.712 RESID 83 (Q): -0.231 0.256 1.299 0.420 0.672 0.475 RESID 84 (T): 3.260 -0.248 -0.418 0.938 -1.301 0.165 RESID 85 (E): 0.859 0.052 0.122 1.177 0.321 0.006 RESID 86 (E): -1.162 0.061 0.219 0.739 0.488 -0.371 RESID 87 (A): -0.342 0.014 2.062 0.466 0.581 0.711 RESID 88 (L): 1.459 -0.121 1.210 1.385 -0.278 0.872 RESID 89 (N): 0.594 0.048 -0.054 -0.464 0.231 -0.556 RESID 90 (R): 1.752 -0.312 0.656 2.663 0.465 0.127 RESID 91 (R): -0.478 -0.052 -0.394 -0.390 -0.398 0.158 RESID 92 (Q): 4.911 -0.278 -0.200 0.606 -1.602 -0.200 RESID 93 (I): -2.017 0.158 0.130 -2.079 1.084 0.100 RESID 94 (N): 0.734 0.337 -1.149 -1.914 1.440 0.153 RESID 95 (Q): 0.759 0.190 -1.030 -1.547 0.403 0.333 RESID 96 (A): 1.974 -0.012 -1.554 -1.112 -0.054 0.551 RESID 97 (L): 1.177 -0.017 -0.912 -1.813 0.693 -0.308 RESID 98 (L): 0.111 0.145 0.606 -0.162 -0.171 -0.024 RESID 99 (S): 3.916 0.369 1.282 -1.040 2.196 0.311 RESID 100 (T): -2.116 -0.214 1.343 0.235 0.860 -0.034 RESID 101 (G): -0.548 ----- 0.725 0.615 ----- -0.142 RESID 102 (D): 0.962 -0.334 0.489 0.935 -2.790 0.229 RESID 103 (L): 3.293 -0.155 1.537 0.103 -0.289 0.022 RESID 104 (A): 0.755 -0.431 1.006 0.828 -0.304 -0.180 RESID 105 (H): -1.400 0.179 -0.469 -2.569 -1.035 0.174 RESID 106 (D): 4.517 0.156 0.546 0.782 1.009 0.130 RESID 107 (E): 2.353 0.269 0.569 -0.440 0.144 0.287 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 103 Average Difference: -0.631 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 109 Average Difference: 0.022 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 101 Average Difference: -0.141 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 104 Average Difference: -0.036 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 100 Average Difference: 0.009 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 103 Average Difference: -0.102 +/- 0.467 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 118.196 1.217 RESID 2 (V): HA 4.132 4.132 4.829 -0.697 RESID 2 (V): C 175.957 175.957 175.715 0.242 RESID 2 (V): CA 62.517 62.517 61.508 1.009 RESID 2 (V): CB 32.676 32.676 34.000 -1.324 RESID 2 (V): H 8.453 8.453 9.099 -0.646 RESID 3 (E): N 125.255 125.255 123.685 1.570 RESID 3 (E): HA 4.348 4.348 4.762 -0.414 RESID 3 (E): C 176.154 176.154 174.845 1.309 RESID 3 (E): CA 56.469 56.469 55.736 0.733 RESID 3 (E): CB 30.382 30.382 31.444 -1.062 RESID 3 (E): H 8.587 8.587 8.634 -0.047 RESID 4 (V): N 121.132 121.132 121.104 0.028 RESID 4 (V): HA 4.121 4.121 4.129 -0.008 RESID 4 (V): C 175.762 175.762 175.651 0.111 RESID 4 (V): CA 62.028 62.028 61.454 0.574 RESID 4 (V): CB 33.056 33.056 34.815 -1.759 RESID 4 (V): H 8.172 8.172 8.199 -0.027 RESID 5 (E): N 125.223 125.223 125.122 0.101 RESID 5 (E): HA 4.324 4.324 4.351 -0.027 RESID 5 (E): C 176.006 176.006 176.338 -0.332 RESID 5 (E): CA 56.389 56.389 56.182 0.207 RESID 5 (E): CB 30.419 30.419 27.481 2.938 RESID 5 (E): H 8.472 8.472 8.760 -0.288 RESID 6 (V): N 123.435 123.435 121.071 2.364 RESID 6 (V): HA 4.436 4.436 3.955 0.481 RESID 6 (V): CA 59.746 59.746 64.784 -5.038 RESID 6 (V): CB 32.738 32.738 30.783 1.955 RESID 6 (V): H 8.288 8.288 7.975 0.313 RESID 7 (P): HA 4.436 4.436 4.599 -0.163 RESID 7 (P): C 177.461 177.461 176.472 0.989 RESID 7 (P): CA 63.345 63.345 62.341 1.004 RESID 7 (P): CB 32.304 32.304 32.766 -0.462 RESID 8 (G): N 108.925 108.925 106.348 2.577 RESID 8 (G): C 173.995 173.995 173.290 0.705 RESID 8 (G): CA 45.426 45.426 44.928 0.498 RESID 8 (G): H 8.334 8.334 8.213 0.121 RESID 9 (L): N 121.559 121.559 121.045 0.514 RESID 9 (L): HA 4.459 4.459 4.756 -0.297 RESID 9 (L): C 176.870 176.870 175.754 1.116 RESID 9 (L): CA 55.621 55.621 54.410 1.211 RESID 9 (L): CB 43.048 43.048 42.241 0.807 RESID 9 (L): H 8.150 8.150 8.490 -0.340 RESID 10 (L): N 122.690 122.690 122.474 0.216 RESID 10 (L): HA 5.161 5.161 4.424 0.737 RESID 10 (L): C 177.427 177.427 177.165 0.262 RESID 10 (L): CA 53.862 53.862 55.779 -1.917 RESID 10 (L): CB 43.648 43.648 41.947 1.701 RESID 10 (L): H 8.348 8.348 7.736 0.612 RESID 11 (T): N 124.118 124.118 118.933 5.185 RESID 11 (T): HA 4.295 4.295 4.439 -0.144 RESID 11 (T): C 172.853 172.853 173.885 -1.032 RESID 11 (T): CA 63.577 63.577 60.919 2.658 RESID 11 (T): CB 69.325 69.325 71.474 -2.149 RESID 11 (T): H 9.186 9.186 8.023 1.163 RESID 12 (D): N 127.226 127.226 125.328 1.898 RESID 12 (D): HA 4.297 4.297 3.809 0.488 RESID 12 (D): C 176.060 176.060 175.781 0.279 RESID 12 (D): CA 53.779 53.779 53.571 0.208 RESID 12 (D): CB 39.044 39.044 38.035 1.009 RESID 12 (D): H 8.880 8.880 8.416 0.464 RESID 13 (H): N 127.146 127.146 121.937 5.209 RESID 13 (H): HA 5.308 5.308 4.500 0.808 RESID 13 (H): C 175.365 175.365 173.880 1.485 RESID 13 (H): CA 53.158 53.158 55.472 -2.314 RESID 13 (H): CB 28.954 28.954 27.800 1.154 RESID 13 (H): H 8.867 8.867 7.933 0.934 RESID 14 (T): N 112.885 112.885 110.119 2.766 RESID 14 (T): HA 4.522 4.522 4.666 -0.144 RESID 14 (T): C 174.626 174.626 174.338 0.288 RESID 14 (T): CA 63.245 63.245 60.616 2.629 RESID 14 (T): CB 70.178 70.178 71.015 -0.837 RESID 14 (T): H 8.583 8.583 7.719 0.864 RESID 15 (V): N 113.207 113.207 119.337 -6.130 RESID 15 (V): HA 4.645 4.645 4.396 0.249 RESID 15 (V): C 175.216 175.216 174.586 0.630 RESID 15 (V): CA 62.263 62.263 61.416 0.848 RESID 15 (V): CB 35.380 35.380 32.806 2.574 RESID 15 (V): H 9.104 9.104 8.315 0.789 RESID 16 (S): N 122.970 122.970 114.716 8.254 RESID 16 (S): HA 4.196 4.196 4.737 -0.541 RESID 16 (S): C 174.515 174.515 176.030 -1.515 RESID 16 (S): CA 57.126 57.126 55.813 1.313 RESID 16 (S): CB 67.073 67.073 65.470 1.603 RESID 16 (S): H 9.340 9.340 7.593 1.747 RESID 17 (S): N 116.643 116.643 121.692 -5.049 RESID 17 (S): HA 4.157 4.157 4.301 -0.144 RESID 17 (S): C 176.576 176.576 175.606 0.970 RESID 17 (S): CA 62.451 62.451 61.047 1.404 RESID 17 (S): CB 62.539 62.539 63.002 -0.463 RESID 17 (S): H 8.926 8.926 8.831 0.095 RESID 18 (I): N 120.198 120.198 115.276 4.922 RESID 18 (I): HA 4.071 4.071 4.387 -0.316 RESID 18 (I): C 177.925 177.925 177.956 -0.031 RESID 18 (I): CA 64.381 64.381 62.240 2.141 RESID 18 (I): CB 37.580 37.580 38.367 -0.787 RESID 18 (I): H 7.848 7.848 7.470 0.378 RESID 19 (G): N 111.905 111.905 108.741 3.164 RESID 19 (G): C 176.153 176.153 176.280 -0.127 RESID 19 (G): CA 46.840 46.840 47.291 -0.451 RESID 19 (G): H 7.921 7.921 8.303 -0.382 RESID 20 (H): N 120.808 120.808 121.575 -0.767 RESID 20 (H): HA 4.762 4.762 4.620 0.142 RESID 20 (H): C 178.606 178.606 177.306 1.300 RESID 20 (H): CA 57.858 57.858 58.299 -0.441 RESID 20 (H): CB 27.715 27.715 30.020 -2.305 RESID 20 (H): H 8.842 8.842 8.568 0.274 RESID 21 (D): N 121.572 121.572 120.133 1.439 RESID 21 (D): HA 4.534 4.534 4.403 0.131 RESID 21 (D): C 179.630 179.630 178.425 1.205 RESID 21 (D): CA 57.505 57.505 58.028 -0.523 RESID 21 (D): CB 39.765 39.765 40.693 -0.928 RESID 21 (D): H 8.592 8.592 7.659 0.933 RESID 22 (F): N 123.889 123.889 122.486 1.403 RESID 22 (F): HA 4.095 4.095 4.116 -0.021 RESID 22 (F): C 175.647 175.647 176.719 -1.072 RESID 22 (F): CA 62.928 62.928 62.210 0.718 RESID 22 (F): CB 39.147 39.147 39.438 -0.291 RESID 22 (F): H 8.790 8.790 8.890 -0.100 RESID 23 (Y): N 119.855 119.855 119.994 -0.139 RESID 23 (Y): HA 3.781 3.781 4.011 -0.230 RESID 23 (Y): C 177.585 177.585 177.389 0.196 RESID 23 (Y): CA 62.973 62.973 63.031 -0.058 RESID 23 (Y): CB 38.379 38.379 38.606 -0.227 RESID 23 (Y): H 9.008 9.008 8.036 0.972 RESID 24 (R): N 120.673 120.673 118.360 2.313 RESID 24 (R): HA 3.718 3.718 3.883 -0.165 RESID 24 (R): C 177.149 177.149 178.708 -1.559 RESID 24 (R): CA 59.360 59.360 59.126 0.234 RESID 24 (R): CB 30.434 30.434 30.319 0.115 RESID 24 (R): H 8.576 8.576 7.693 0.883 RESID 25 (A): N 120.718 120.718 122.926 -2.208 RESID 25 (A): HA 4.111 4.111 4.089 0.022 RESID 25 (A): C 179.502 179.502 179.148 0.354 RESID 25 (A): CA 54.810 54.810 54.860 -0.050 RESID 25 (A): CB 19.390 19.390 18.552 0.838 RESID 25 (A): H 8.080 8.080 8.455 -0.375 RESID 26 (F): N 118.193 118.193 119.240 -1.047 RESID 26 (F): HA 3.498 3.498 3.882 -0.384 RESID 26 (F): C 177.120 177.120 176.822 0.298 RESID 26 (F): CA 61.297 61.297 60.532 0.765 RESID 26 (F): CB 39.907 39.907 39.037 0.870 RESID 26 (F): H 8.467 8.467 8.188 0.279 RESID 27 (S): N 112.572 112.572 113.960 -1.388 RESID 27 (S): HA 3.845 3.845 4.252 -0.407 RESID 27 (S): C 176.828 176.828 176.508 0.320 RESID 27 (S): CA 61.656 61.656 61.028 0.628 RESID 27 (S): CB 62.952 62.952 62.888 0.064 RESID 27 (S): H 8.477 8.477 8.060 0.417 RESID 28 (D): N 119.022 119.022 121.555 -2.533 RESID 28 (D): HA 4.424 4.424 4.496 -0.072 RESID 28 (D): C 177.325 177.325 177.347 -0.022 RESID 28 (D): CA 56.657 56.657 56.397 0.260 RESID 28 (D): CB 41.274 41.274 40.932 0.342 RESID 28 (D): H 8.019 8.019 8.117 -0.098 RESID 29 (K): N 115.330 115.330 115.624 -0.294 RESID 29 (K): HA 4.359 4.359 4.377 -0.018 RESID 29 (K): C 175.910 175.910 176.306 -0.396 RESID 29 (K): CA 55.164 55.164 55.292 -0.128 RESID 29 (K): CB 35.310 35.310 32.653 2.657 RESID 29 (K): H 6.910 6.910 7.536 -0.626 RESID 30 (W): N 122.847 122.847 123.928 -1.081 RESID 30 (W): HA 4.177 4.177 4.101 0.076 RESID 30 (W): C 175.188 175.188 175.126 0.062 RESID 30 (W): CA 58.041 58.041 58.789 -0.748 RESID 30 (W): CB 29.920 29.920 29.624 0.296 RESID 30 (W): H 7.638 7.638 7.564 0.074 RESID 31 (E): N 128.182 128.182 125.270 2.912 RESID 31 (E): HA 4.159 4.159 3.943 0.216 RESID 31 (E): C 173.960 173.960 173.528 0.432 RESID 31 (E): CA 55.114 55.114 55.419 -0.305 RESID 31 (E): CB 31.083 31.083 31.211 -0.128 RESID 31 (E): H 7.426 7.426 7.318 0.108 RESID 32 (S): N 115.672 115.672 117.998 -2.326 RESID 32 (S): HA 4.100 4.100 4.609 -0.509 RESID 32 (S): C 173.864 173.864 173.560 0.304 RESID 32 (S): CA 57.344 57.344 57.627 -0.283 RESID 32 (S): CB 64.220 64.220 65.021 -0.801 RESID 32 (S): H 7.276 7.276 8.083 -0.807 RESID 33 (D): N 123.759 123.759 121.675 2.084 RESID 33 (D): HA 4.623 4.623 4.597 0.026 RESID 33 (D): C 176.175 176.175 176.644 -0.469 RESID 33 (D): CA 54.129 54.129 54.950 -0.821 RESID 33 (D): CB 40.610 40.610 41.354 -0.744 RESID 33 (D): H 8.429 8.429 8.563 -0.134 RESID 34 (Y): N 122.283 122.283 118.431 3.852 RESID 34 (Y): HA 4.574 4.574 4.623 -0.049 RESID 34 (Y): C 177.025 177.025 176.364 0.661 RESID 34 (Y): CA 58.817 58.817 57.467 1.350 RESID 34 (Y): CB 39.134 39.134 39.358 -0.224 RESID 34 (Y): H 8.649 8.649 7.736 0.913 RESID 35 (T): N 116.852 116.852 112.847 4.005 RESID 35 (T): HA 4.311 4.311 4.111 0.200 RESID 35 (T): C 174.704 174.704 174.344 0.360 RESID 35 (T): CA 61.364 61.364 62.834 -1.470 RESID 35 (T): CB 69.454 69.454 68.766 0.688 RESID 35 (T): H 8.067 8.067 8.498 -0.431 RESID 36 (G): N 107.698 107.698 107.420 0.278 RESID 36 (G): C 171.455 171.455 174.233 -2.778 RESID 36 (G): CA 44.518 44.518 45.096 -0.578 RESID 36 (G): H 5.732 5.732 6.604 -0.872 RESID 37 (N): N 117.424 117.424 118.957 -1.533 RESID 37 (N): HA 4.985 4.985 4.726 0.259 RESID 37 (N): C 175.393 175.393 173.676 1.717 RESID 37 (N): CA 53.833 53.833 53.283 0.550 RESID 37 (N): CB 40.513 40.513 37.246 3.267 RESID 37 (N): H 8.346 8.346 8.519 -0.173 RESID 38 (L): N 126.809 126.809 118.536 8.273 RESID 38 (L): HA 4.998 4.998 5.646 -0.648 RESID 38 (L): C 175.770 175.770 175.353 0.417 RESID 38 (L): CA 55.014 55.014 52.844 2.170 RESID 38 (L): CB 45.066 45.066 45.564 -0.498 RESID 38 (L): H 8.469 8.469 7.786 0.683 RESID 39 (T): N 119.369 119.369 114.257 5.112 RESID 39 (T): HA 4.799 4.799 4.929 -0.130 RESID 39 (T): C 172.224 172.224 172.715 -0.491 RESID 39 (T): CA 61.958 61.958 60.561 1.397 RESID 39 (T): CB 70.327 70.327 72.132 -1.805 RESID 39 (T): H 8.849 8.849 8.894 -0.045 RESID 40 (I): N 125.490 125.490 123.959 1.531 RESID 40 (I): HA 4.520 4.520 4.376 0.144 RESID 40 (I): C 173.125 173.125 173.770 -0.645 RESID 40 (I): CA 61.181 61.181 60.420 0.761 RESID 40 (I): CB 37.450 37.450 40.038 -2.588 RESID 40 (I): H 8.562 8.562 7.965 0.597 RESID 41 (N): N 124.656 124.656 124.211 0.445 RESID 41 (N): HA 4.900 4.900 5.725 -0.825 RESID 41 (N): C 173.445 173.445 174.099 -0.654 RESID 41 (N): CA 52.079 52.079 51.597 0.482 RESID 41 (N): CB 42.116 42.116 42.404 -0.288 RESID 41 (N): H 9.173 9.173 8.794 0.379 RESID 42 (E): N 120.095 120.095 121.023 -0.928 RESID 42 (E): HA 5.385 5.385 5.413 -0.028 RESID 42 (E): C 173.971 173.971 175.488 -1.517 RESID 42 (E): CA 54.130 54.130 54.766 -0.636 RESID 42 (E): CB 35.457 35.457 33.304 2.153 RESID 42 (E): H 7.741 7.741 8.292 -0.551 RESID 43 (R): N 127.178 127.178 122.348 4.830 RESID 43 (R): HA 5.033 5.033 4.812 0.221 RESID 43 (R): CA 52.695 52.695 52.248 0.447 RESID 43 (R): CB 32.488 32.488 31.549 0.938 RESID 43 (R): H 9.039 9.039 8.838 0.201 RESID 44 (P): HA 4.727 4.727 4.701 0.026 RESID 44 (P): C 176.335 176.335 176.273 0.062 RESID 44 (P): CA 63.342 63.342 62.927 0.415 RESID 44 (P): CB 32.674 32.674 32.181 0.493 RESID 45 (S): N 117.089 117.089 122.755 -5.666 RESID 45 (S): HA 4.837 4.837 4.734 0.103 RESID 45 (S): C 174.334 174.334 174.571 -0.237 RESID 45 (S): CA 56.688 56.688 57.448 -0.760 RESID 45 (S): CB 64.628 64.628 64.319 0.309 RESID 45 (S): H 8.497 8.497 9.007 -0.510 RESID 46 (A): N 126.901 126.901 127.660 -0.759 RESID 46 (A): HA 4.222 4.222 4.025 0.197 RESID 46 (A): C 178.171 178.171 178.587 -0.416 RESID 46 (A): CA 54.088 54.088 54.200 -0.112 RESID 46 (A): CB 18.592 18.592 18.959 -0.367 RESID 46 (A): H 8.780 8.780 8.716 0.064 RESID 47 (R): N 117.860 117.860 117.257 0.603 RESID 47 (R): HA 4.410 4.410 4.163 0.247 RESID 47 (R): C 175.674 175.674 176.544 -0.870 RESID 47 (R): CA 56.252 56.252 58.194 -1.942 RESID 47 (R): CB 30.586 30.586 29.679 0.907 RESID 47 (R): H 8.381 8.381 8.059 0.322 RESID 48 (A): N 121.099 121.099 117.734 3.365 RESID 48 (A): HA 4.419 4.419 4.529 -0.110 RESID 48 (A): C 176.874 176.874 175.736 1.138 RESID 48 (A): CA 53.268 53.268 52.166 1.102 RESID 48 (A): CB 19.781 19.781 21.409 -1.628 RESID 48 (A): H 8.012 8.012 8.159 -0.147 RESID 49 (G): N 106.126 106.126 106.760 -0.634 RESID 49 (G): C 172.803 172.803 171.788 1.015 RESID 49 (G): CA 44.490 44.490 45.861 -1.371 RESID 49 (G): H 7.946 7.946 8.108 -0.162 RESID 50 (S): N 113.972 113.972 115.844 -1.872 RESID 50 (S): HA 4.736 4.736 5.338 -0.602 RESID 50 (S): C 171.367 171.367 173.377 -2.010 RESID 50 (S): CA 57.165 57.165 56.578 0.587 RESID 50 (S): CB 66.797 66.797 65.976 0.821 RESID 50 (S): H 7.631 7.631 7.606 0.025 RESID 51 (W): N 121.787 121.787 127.269 -5.482 RESID 51 (W): HA 4.856 4.856 5.064 -0.208 RESID 51 (W): C 176.055 176.055 175.956 0.099 RESID 51 (W): CA 56.793 56.793 57.142 -0.349 RESID 51 (W): CB 30.534 30.534 30.241 0.293 RESID 51 (W): H 8.588 8.588 9.174 -0.586 RESID 52 (I): N 126.898 126.898 127.437 -0.539 RESID 52 (I): HA 5.071 5.071 4.731 0.340 RESID 52 (I): C 175.754 175.754 175.563 0.191 RESID 52 (I): CA 56.733 56.733 59.081 -2.348 RESID 52 (I): CB 38.355 38.355 37.168 1.187 RESID 52 (I): H 8.963 8.963 9.118 -0.155 RESID 53 (T): N 116.271 116.271 124.056 -7.785 RESID 53 (T): HA 5.095 5.095 4.803 0.292 RESID 53 (T): C 173.382 173.382 172.953 0.429 RESID 53 (T): CA 59.290 59.290 61.838 -2.548 RESID 53 (T): CB 71.819 71.819 70.934 0.885 RESID 53 (T): H 8.371 8.371 9.181 -0.810 RESID 54 (I): N 124.947 124.947 129.749 -4.802 RESID 54 (I): HA 5.183 5.183 5.086 0.097 RESID 54 (I): C 175.952 175.952 173.952 2.000 RESID 54 (I): CA 60.594 60.594 58.439 2.155 RESID 54 (I): CB 38.617 38.617 40.691 -2.074 RESID 54 (I): H 9.056 9.056 9.029 0.027 RESID 55 (T): N 118.298 118.298 123.146 -4.848 RESID 55 (T): HA 5.458 5.458 5.133 0.325 RESID 55 (T): C 173.980 173.980 173.570 0.410 RESID 55 (T): CA 58.717 58.717 59.790 -1.073 RESID 55 (T): CB 71.839 71.839 71.096 0.743 RESID 55 (T): H 9.250 9.250 8.888 0.362 RESID 56 (V): N 120.047 120.047 125.964 -5.917 RESID 56 (V): HA 4.420 4.420 4.715 -0.295 RESID 56 (V): C 176.226 176.226 176.520 -0.294 RESID 56 (V): CA 61.041 61.041 61.690 -0.649 RESID 56 (V): CB 33.761 33.761 31.979 1.782 RESID 56 (V): H 8.435 8.435 8.814 -0.379 RESID 57 (N): N 125.479 125.479 126.840 -1.361 RESID 57 (N): HA 4.195 4.195 4.269 -0.074 RESID 57 (N): C 175.026 175.026 175.589 -0.563 RESID 57 (N): CA 55.696 55.696 56.579 -0.883 RESID 57 (N): CB 36.999 36.999 37.346 -0.347 RESID 57 (N): H 9.199 9.199 9.364 -0.165 RESID 58 (Q): N 116.897 116.897 116.336 0.561 RESID 58 (Q): HA 4.186 4.186 4.495 -0.309 RESID 58 (Q): C 175.237 175.237 174.786 0.451 RESID 58 (Q): CA 56.839 56.839 55.503 1.336 RESID 58 (Q): CB 28.583 28.583 31.069 -2.486 RESID 58 (Q): H 8.576 8.576 8.262 0.314 RESID 59 (D): N 122.465 122.465 122.772 -0.307 RESID 59 (D): HA 4.716 4.716 4.905 -0.189 RESID 59 (D): C 175.302 175.302 174.477 0.825 RESID 59 (D): CA 54.133 54.133 53.734 0.398 RESID 59 (D): CB 41.453 41.453 44.205 -2.752 RESID 59 (D): H 8.343 8.343 8.238 0.105 RESID 60 (V): N 124.577 124.577 123.383 1.194 RESID 60 (V): HA 3.877 3.877 4.159 -0.282 RESID 60 (V): C 176.802 176.802 175.660 1.142 RESID 60 (V): CA 63.781 63.781 62.928 0.853 RESID 60 (V): CB 31.734 31.734 32.755 -1.021 RESID 60 (V): H 8.754 8.754 8.723 0.031 RESID 61 (I): N 123.852 123.852 124.398 -0.546 RESID 61 (I): HA 4.519 4.519 4.580 -0.061 RESID 61 (I): C 175.073 175.073 175.154 -0.081 RESID 61 (I): CA 60.599 60.599 61.203 -0.604 RESID 61 (I): CB 38.970 38.970 40.196 -1.226 RESID 61 (I): H 8.984 8.984 8.109 0.875 RESID 62 (F): N 119.927 119.927 120.998 -1.071 RESID 62 (F): HA 4.646 4.646 4.880 -0.234 RESID 62 (F): C 171.958 171.958 172.780 -0.822 RESID 62 (F): CA 58.371 58.371 57.138 1.233 RESID 62 (F): CB 42.810 42.810 42.770 0.040 RESID 62 (F): H 7.557 7.557 7.617 -0.060 RESID 63 (Q): N 125.524 125.524 122.397 3.127 RESID 63 (Q): HA 5.109 5.109 4.745 0.364 RESID 63 (Q): C 172.837 172.837 173.528 -0.691 RESID 63 (Q): CA 53.762 53.762 53.948 -0.186 RESID 63 (Q): CB 32.680 32.680 32.788 -0.108 RESID 63 (Q): H 7.389 7.389 7.595 -0.206 RESID 64 (T): N 115.981 115.981 114.360 1.621 RESID 64 (T): HA 4.428 4.428 4.376 0.052 RESID 64 (T): C 169.980 169.980 171.659 -1.679 RESID 64 (T): CA 60.555 60.555 60.876 -0.321 RESID 64 (T): CB 69.083 69.083 71.093 -2.010 RESID 64 (T): H 8.588 8.588 8.671 -0.083 RESID 65 (F): N 125.997 125.997 125.249 0.748 RESID 65 (F): HA 4.414 4.414 4.408 0.006 RESID 65 (F): C 173.940 173.940 173.999 -0.059 RESID 65 (F): CA 57.250 57.250 54.904 2.346 RESID 65 (F): CB 40.713 40.713 39.216 1.497 RESID 65 (F): H 8.054 8.054 8.110 -0.056 RESID 66 (L): N 127.935 127.935 127.458 0.477 RESID 66 (L): HA 4.452 4.452 4.349 0.103 RESID 66 (L): C 174.502 174.502 175.293 -0.791 RESID 66 (L): CB 43.609 43.609 43.552 0.057 RESID 66 (L): H 8.383 8.383 8.526 -0.143 RESID 67 (F): N 123.162 123.162 119.450 3.712 RESID 67 (F): HA 4.624 4.624 4.743 -0.119 RESID 67 (F): CB 39.127 39.127 40.832 -1.705 RESID 67 (F): H 8.285 8.285 8.611 -0.326 RESID 68 (P): HA 4.447 4.447 4.458 -0.011 RESID 68 (P): C 175.918 175.918 177.000 -1.082 RESID 68 (P): CA 61.623 61.623 63.872 -2.249 RESID 68 (P): CB 32.221 32.221 32.197 0.024 RESID 69 (L): N 121.360 121.360 120.527 0.833 RESID 69 (L): HA 4.194 4.194 4.333 -0.139 RESID 69 (L): CA 55.251 55.251 55.572 -0.321 RESID 69 (L): CB 40.677 40.677 41.602 -0.925 RESID 69 (L): H 8.300 8.300 8.293 0.007 RESID 70 (K): N 123.012 123.012 117.356 5.656 RESID 70 (K): CA 55.700 55.700 55.731 -0.031 RESID 70 (K): CB 29.720 29.720 33.214 -3.494 RESID 70 (K): H 8.156 8.156 7.801 0.355 RESID 71 (R): N 125.250 125.250 120.338 4.912 RESID 71 (R): C 179.581 179.581 176.767 2.814 RESID 71 (R): CA 57.218 57.218 56.459 0.759 RESID 71 (R): H 8.279 8.279 8.803 -0.524 RESID 72 (D): N 119.355 119.355 119.947 -0.592 RESID 72 (D): HA 4.746 4.746 4.511 0.235 RESID 72 (D): C 177.124 177.124 177.266 -0.142 RESID 72 (D): CA 55.673 55.673 55.889 -0.216 RESID 72 (D): CB 40.047 40.047 40.431 -0.384 RESID 72 (D): H 8.182 8.182 8.242 -0.060 RESID 73 (F): N 122.846 122.846 121.910 0.936 RESID 73 (F): HA 4.130 4.130 4.086 0.044 RESID 73 (F): C 176.729 176.729 176.789 -0.060 RESID 73 (F): CA 63.022 63.022 61.848 1.174 RESID 73 (F): CB 40.204 40.204 39.157 1.047 RESID 73 (F): H 8.197 8.197 8.233 -0.036 RESID 74 (E): N 118.652 118.652 118.599 0.053 RESID 74 (E): HA 3.844 3.844 3.875 -0.031 RESID 74 (E): C 179.310 179.310 178.692 0.618 RESID 74 (E): CA 60.651 60.651 59.640 1.011 RESID 74 (E): CB 28.649 28.649 29.417 -0.768 RESID 74 (E): H 9.098 9.098 8.885 0.213 RESID 75 (K): N 117.836 117.836 119.511 -1.675 RESID 75 (K): HA 4.079 4.079 4.080 -0.001 RESID 75 (K): C 179.312 179.312 179.327 -0.015 RESID 75 (K): CA 59.280 59.280 59.398 -0.118 RESID 75 (K): CB 32.343 32.343 32.190 0.153 RESID 75 (K): H 8.078 8.078 7.773 0.305 RESID 76 (T): N 118.581 118.581 117.517 1.064 RESID 76 (T): HA 4.168 4.168 4.119 0.049 RESID 76 (T): C 175.873 175.873 176.786 -0.913 RESID 76 (T): CA 67.009 67.009 66.894 0.115 RESID 76 (T): CB 68.404 68.404 68.542 -0.138 RESID 76 (T): H 8.031 8.031 8.376 -0.345 RESID 77 (V): N 122.994 122.994 121.667 1.327 RESID 77 (V): HA 3.392 3.392 3.499 -0.107 RESID 77 (V): C 177.137 177.137 177.556 -0.419 RESID 77 (V): CA 67.455 67.455 66.858 0.597 RESID 77 (V): CB 31.573 31.573 31.220 0.353 RESID 77 (V): H 7.999 7.999 8.114 -0.115 RESID 78 (V): N 117.994 117.994 118.951 -0.957 RESID 78 (V): HA 3.548 3.548 3.470 0.078 RESID 78 (V): C 177.830 177.830 177.517 0.313 RESID 78 (V): CA 67.274 67.274 66.445 0.829 RESID 78 (V): CB 31.743 31.743 31.276 0.467 RESID 78 (V): H 7.745 7.745 7.969 -0.224 RESID 79 (A): N 120.460 120.460 121.176 -0.716 RESID 79 (A): HA 4.180 4.180 4.033 0.147 RESID 79 (A): C 176.512 176.512 179.108 -2.596 RESID 79 (A): CA 55.101 55.101 54.909 0.192 RESID 79 (A): CB 18.170 18.170 18.075 0.095 RESID 79 (A): H 7.844 7.844 8.427 -0.583 RESID 80 (A): N 119.351 119.351 120.562 -1.211 RESID 80 (A): HA 2.996 2.996 3.681 -0.685 RESID 80 (A): C 180.805 180.805 179.416 1.389 RESID 80 (A): CA 54.657 54.657 54.867 -0.210 RESID 80 (A): CB 19.358 19.358 18.456 0.902 RESID 80 (A): H 8.178 8.178 8.048 0.130 RESID 81 (L): N 123.041 123.041 119.459 3.582 RESID 81 (L): HA 3.864 3.864 3.984 -0.120 RESID 81 (L): C 179.526 179.526 179.010 0.516 RESID 81 (L): CA 58.885 58.885 57.716 1.169 RESID 81 (L): CB 42.551 42.551 41.550 1.001 RESID 81 (L): H 8.469 8.469 7.226 1.243 RESID 82 (I): N 119.350 119.350 118.643 0.707 RESID 82 (I): HA 3.827 3.827 3.523 0.304 RESID 82 (I): C 179.375 179.375 178.077 1.298 RESID 82 (I): CA 64.579 64.579 65.233 -0.654 RESID 82 (I): CB 38.614 38.614 37.521 1.093 RESID 82 (I): H 7.988 7.988 7.225 0.763 RESID 83 (Q): N 118.033 118.033 118.406 -0.373 RESID 83 (Q): HA 4.193 4.193 3.904 0.289 RESID 83 (Q): C 179.932 179.932 178.614 1.318 RESID 83 (Q): CA 59.163 59.163 58.812 0.350 RESID 83 (Q): CB 28.694 28.694 28.007 0.687 RESID 83 (Q): H 8.665 8.665 8.209 0.456 RESID 84 (T): N 118.583 118.583 116.113 2.470 RESID 84 (T): HA 3.813 3.813 4.068 -0.255 RESID 84 (T): C 175.824 175.824 176.212 -0.388 RESID 84 (T): CA 68.515 68.515 67.377 1.138 RESID 84 (T): CB 67.514 67.514 68.828 -1.314 RESID 84 (T): H 8.355 8.355 8.155 0.200 RESID 85 (E): N 121.547 121.547 120.546 1.001 RESID 85 (E): HA 4.173 4.173 4.054 0.119 RESID 85 (E): C 178.637 178.637 178.538 0.099 RESID 85 (E): CA 60.376 60.376 59.118 1.258 RESID 85 (E): CB 29.212 29.212 29.003 0.209 RESID 85 (E): H 7.846 7.846 7.699 0.147 RESID 86 (E): N 118.203 118.203 119.488 -1.285 RESID 86 (E): HA 4.104 4.104 4.012 0.092 RESID 86 (E): C 179.080 179.080 178.843 0.237 RESID 86 (E): CA 59.684 59.684 59.105 0.579 RESID 86 (E): CB 29.558 29.558 29.117 0.441 RESID 86 (E): H 8.154 8.154 8.517 -0.363 RESID 87 (A): N 121.242 121.242 121.200 0.042 RESID 87 (A): HA 4.176 4.176 4.155 0.021 RESID 87 (A): C 181.299 181.299 179.257 2.042 RESID 87 (A): CA 55.216 55.216 54.723 0.493 RESID 87 (A): CB 19.233 19.233 18.655 0.578 RESID 87 (A): H 8.181 8.181 7.465 0.716 RESID 88 (L): N 119.086 119.086 117.650 1.436 RESID 88 (L): HA 3.997 3.997 4.114 -0.117 RESID 88 (L): C 179.526 179.526 178.163 1.363 RESID 88 (L): CA 57.548 57.548 56.002 1.546 RESID 88 (L): CB 41.244 41.244 41.513 -0.269 RESID 88 (L): H 8.379 8.379 7.439 0.940 RESID 89 (N): N 119.429 119.429 118.718 0.711 RESID 89 (N): HA 4.567 4.567 4.471 0.096 RESID 89 (N): C 177.117 177.117 177.126 -0.009 RESID 89 (N): CA 56.004 56.004 56.882 -0.878 RESID 89 (N): CB 38.349 38.349 38.532 -0.183 RESID 89 (N): H 8.271 8.271 8.621 -0.350 RESID 90 (R): N 118.735 118.735 116.745 1.990 RESID 90 (R): HA 4.153 4.153 4.431 -0.278 RESID 90 (R): C 177.836 177.836 177.173 0.663 RESID 90 (R): CA 58.574 58.574 55.894 2.680 RESID 90 (R): CB 30.230 30.230 29.735 0.495 RESID 90 (R): H 8.010 8.010 7.879 0.131 RESID 91 (R): N 118.976 118.976 119.396 -0.420 RESID 91 (R): HA 4.209 4.209 4.258 -0.049 RESID 91 (R): C 177.455 177.455 177.858 -0.403 RESID 91 (R): CA 58.026 58.026 58.379 -0.353 RESID 91 (R): CB 30.787 30.787 31.176 -0.389 RESID 91 (R): H 7.833 7.833 7.650 0.183 RESID 92 (Q): N 118.834 118.834 114.034 4.800 RESID 92 (Q): HA 4.257 4.257 4.524 -0.267 RESID 92 (Q): C 177.362 177.362 177.546 -0.184 RESID 92 (Q): CA 57.488 57.488 56.928 0.559 RESID 92 (Q): CB 29.132 29.132 30.730 -1.598 RESID 92 (Q): H 7.988 7.988 8.180 -0.192 RESID 93 (I): N 120.499 120.499 122.390 -1.891 RESID 93 (I): HA 4.016 4.016 3.820 0.196 RESID 93 (I): C 177.002 177.002 176.818 0.184 RESID 93 (I): CA 62.861 62.861 64.793 -1.932 RESID 93 (I): CB 38.568 38.568 37.357 1.211 RESID 93 (I): H 7.976 7.976 7.802 0.174 RESID 94 (N): N 120.172 120.172 119.533 0.639 RESID 94 (N): HA 4.639 4.639 4.316 0.323 RESID 94 (N): C 176.336 176.336 177.475 -1.139 RESID 94 (N): CA 54.317 54.317 56.200 -1.883 RESID 94 (N): CB 38.600 38.600 37.258 1.342 RESID 94 (N): H 8.272 8.272 8.069 0.203 RESID 95 (Q): N 120.288 120.288 119.998 0.290 RESID 95 (Q): HA 4.180 4.180 4.026 0.154 RESID 95 (Q): C 176.701 176.701 178.296 -1.595 RESID 95 (Q): CA 57.179 57.179 58.766 -1.587 RESID 95 (Q): CB 28.996 28.996 28.472 0.524 RESID 95 (Q): H 8.303 8.303 8.081 0.222 RESID 96 (A): N 123.219 123.219 122.557 0.662 RESID 96 (A): HA 4.261 4.261 4.199 0.062 RESID 96 (A): C 178.429 178.429 179.593 -1.164 RESID 96 (A): CA 53.432 53.432 54.882 -1.450 RESID 96 (A): CB 18.773 18.773 18.296 0.477 RESID 96 (A): H 8.112 8.112 7.508 0.604 RESID 97 (L): N 119.452 119.452 117.874 1.578 RESID 97 (L): HA 4.301 4.301 4.348 -0.047 RESID 97 (L): C 177.834 177.834 179.124 -1.290 RESID 97 (L): CA 55.746 55.746 57.578 -1.832 RESID 97 (L): CB 42.290 42.290 41.243 1.046 RESID 97 (L): H 7.932 7.932 8.402 -0.470 RESID 98 (L): N 121.124 121.124 120.492 0.632 RESID 98 (L): HA 4.377 4.377 4.037 0.340 RESID 98 (L): C 177.729 177.729 178.444 -0.715 RESID 98 (L): CA 55.426 55.426 57.578 -2.151 RESID 98 (L): CB 42.406 42.406 41.658 0.748 RESID 98 (L): H 7.947 7.947 7.958 -0.011 RESID 99 (S): N 115.913 115.913 112.341 3.572 RESID 99 (S): HA 4.525 4.525 4.252 0.273 RESID 99 (S): C 174.980 174.980 176.533 -1.553 RESID 99 (S): CA 58.478 58.478 60.769 -2.291 RESID 99 (S): CB 63.839 63.839 63.408 0.430 RESID 99 (S): H 8.238 8.238 7.932 0.306 RESID 100 (T): N 114.610 114.610 112.267 2.343 RESID 100 (T): HA 4.361 4.361 4.346 0.015 RESID 100 (T): C 175.368 175.368 176.086 -0.718 RESID 100 (T): CA 62.195 62.195 62.576 -0.381 RESID 100 (T): CB 69.794 69.794 69.614 0.180 RESID 100 (T): H 8.140 8.140 7.899 0.241 RESID 101 (G): N 110.650 110.650 111.120 -0.470 RESID 101 (G): C 173.935 173.935 174.495 -0.560 RESID 101 (G): CA 45.493 45.493 45.400 0.093 RESID 101 (G): H 8.353 8.353 7.948 0.405 RESID 102 (D): N 120.512 120.512 120.089 0.423 RESID 102 (D): HA 4.603 4.603 4.662 -0.059 RESID 102 (D): C 176.419 176.419 176.827 -0.408 RESID 102 (D): CA 54.291 54.291 54.501 -0.210 RESID 102 (D): CB 41.277 41.277 41.821 -0.544 RESID 102 (D): H 8.204 8.204 7.859 0.345 RESID 103 (L): N 122.331 122.331 121.518 0.813 RESID 103 (L): HA 4.258 4.258 4.098 0.160 RESID 103 (L): C 177.394 177.394 175.879 1.515 RESID 103 (L): CA 55.528 55.528 55.692 -0.164 RESID 103 (L): CB 42.228 42.228 42.163 0.065 RESID 103 (L): H 8.170 8.170 8.151 0.019 RESID 104 (A): N 123.139 123.139 127.817 -4.678 RESID 104 (A): HA 4.200 4.200 4.365 -0.165 RESID 104 (A): C 177.730 177.730 175.869 1.861 RESID 104 (A): CA 52.774 52.774 51.574 1.200 RESID 104 (A): CB 19.005 19.005 19.059 -0.055 RESID 104 (A): H 8.150 8.150 8.008 0.142 RESID 105 (H): N 117.105 117.105 119.808 -2.703 RESID 105 (H): HA 4.641 4.641 4.712 -0.071 RESID 105 (H): C 174.414 174.414 174.818 -0.404 RESID 105 (H): CA 55.520 55.520 57.337 -1.817 RESID 105 (H): CB 29.278 29.278 31.392 -2.114 RESID 105 (H): H 8.239 8.239 8.718 -0.479 RESID 106 (D): N 121.315 121.315 119.031 2.284 RESID 106 (D): HA 4.603 4.603 4.704 -0.101 RESID 106 (D): C 176.370 176.370 176.421 -0.051 RESID 106 (D): CA 54.319 54.319 54.133 0.186 RESID 106 (D): CB 41.414 41.414 41.056 0.358 RESID 106 (D): H 8.298 8.298 8.163 0.135 RESID 107 (E): N 121.228 121.228 119.275 1.953 RESID 107 (E): HA 4.108 4.108 4.193 -0.085 RESID 107 (E): C 176.248 176.248 175.935 0.313 RESID 107 (E): CA 57.192 57.192 57.330 -0.138 RESID 107 (E): CB 30.095 30.095 30.166 -0.071 RESID 107 (E): H 8.536 8.536 8.569 -0.033 N HA C CA CB H RESID 3 (E): 1.570 -0.414 1.309 0.733 -1.062 -0.047 RESID 4 (V): 0.028 -0.008 0.111 0.574 -1.759 -0.027 RESID 5 (E): 0.101 -0.027 -0.332 0.207 2.938 -0.288 RESID 6 (V): 2.364 0.481 ----- -5.038 1.955 0.313 RESID 7 (P): ----- -0.163 0.989 1.004 -0.462 ----- RESID 8 (G): 2.577 ----- 0.705 0.498 ----- 0.121 RESID 9 (L): 0.514 -0.297 1.116 1.211 0.807 -0.340 RESID 10 (L): 0.216 0.737 0.262 -1.917 1.701 0.612 RESID 11 (T): 5.185 -0.144 -1.032 2.658 -2.149 1.163 RESID 12 (D): 1.898 0.488 0.279 0.208 1.009 0.464 RESID 13 (H): 5.209 0.808 1.485 -2.314 1.154 0.934 RESID 14 (T): 2.766 -0.144 0.288 2.629 -0.837 0.864 RESID 15 (V): -6.130 0.249 0.630 0.848 2.574 0.789 RESID 16 (S): 8.254 -0.541 -1.515 1.313 1.603 1.747 RESID 17 (S): -5.049 -0.144 0.970 1.404 -0.463 0.095 RESID 18 (I): 4.922 -0.316 -0.031 2.141 -0.787 0.378 RESID 19 (G): 3.164 ----- -0.127 -0.451 ----- -0.382 RESID 20 (H): -0.767 0.142 1.300 -0.441 -2.305 0.274 RESID 21 (D): 1.439 0.131 1.205 -0.523 -0.928 0.933 RESID 22 (F): 1.403 -0.021 -1.072 0.718 -0.291 -0.100 RESID 23 (Y): -0.139 -0.230 0.196 -0.058 -0.227 0.972 RESID 24 (R): 2.313 -0.165 -1.559 0.234 0.115 0.883 RESID 25 (A): -2.208 0.022 0.354 -0.050 0.838 -0.375 RESID 26 (F): -1.047 -0.384 0.298 0.765 0.870 0.279 RESID 27 (S): -1.388 -0.407 0.320 0.628 0.064 0.417 RESID 28 (D): -2.533 -0.072 -0.022 0.260 0.342 -0.098 RESID 29 (K): -0.294 -0.018 -0.396 -0.128 2.657 -0.626 RESID 30 (W): -1.081 0.076 0.062 -0.748 0.296 0.074 RESID 31 (E): 2.912 0.216 0.432 -0.305 -0.128 0.108 RESID 32 (S): -2.326 -0.509 0.304 -0.283 -0.801 -0.807 RESID 33 (D): 2.084 0.026 -0.469 -0.821 -0.744 -0.134 RESID 34 (Y): 3.852 -0.049 0.661 1.350 -0.224 0.913 RESID 35 (T): 4.005 0.200 0.360 -1.470 0.688 -0.431 RESID 36 (G): 0.278 ----- -2.778 -0.578 ----- -0.872 RESID 37 (N): -1.533 0.259 1.717 0.550 3.267 -0.173 RESID 38 (L): 8.273 -0.648 0.417 2.170 -0.498 0.683 RESID 39 (T): 5.112 -0.130 -0.491 1.397 -1.805 -0.045 RESID 40 (I): 1.531 0.144 -0.645 0.761 -2.588 0.597 RESID 41 (N): 0.445 -0.825 -0.654 0.482 -0.288 0.379 RESID 42 (E): -0.928 -0.028 -1.517 -0.636 2.153 -0.551 RESID 43 (R): 4.830 0.221 ----- 0.447 0.938 0.201 RESID 44 (P): ----- 0.026 0.062 0.415 0.493 ----- RESID 45 (S): -5.666 0.103 -0.237 -0.760 0.309 -0.510 RESID 46 (A): -0.759 0.197 -0.416 -0.112 -0.367 0.064 RESID 47 (R): 0.603 0.247 -0.870 -1.942 0.907 0.322 RESID 48 (A): 3.365 -0.110 1.138 1.102 -1.628 -0.147 RESID 49 (G): -0.634 ----- 1.015 -1.371 ----- -0.162 RESID 50 (S): -1.872 -0.602 -2.010 0.587 0.821 0.025 RESID 51 (W): -5.482 -0.208 0.099 -0.349 0.293 -0.586 RESID 52 (I): -0.539 0.340 0.191 -2.348 1.187 -0.155 RESID 53 (T): -7.785 0.292 0.429 -2.548 0.885 -0.810 RESID 54 (I): -4.802 0.097 2.000 2.155 -2.074 0.027 RESID 55 (T): -4.848 0.325 0.410 -1.073 0.743 0.362 RESID 56 (V): -5.917 -0.295 -0.294 -0.649 1.782 -0.379 RESID 57 (N): -1.361 -0.074 -0.563 -0.883 -0.347 -0.165 RESID 58 (Q): 0.561 -0.309 0.451 1.336 -2.486 0.314 RESID 59 (D): -0.307 -0.189 0.825 0.398 -2.752 0.105 RESID 60 (V): 1.194 -0.282 1.142 0.853 -1.021 0.031 RESID 61 (I): -0.546 -0.061 -0.081 -0.604 -1.226 0.875 RESID 62 (F): -1.071 -0.234 -0.822 1.233 0.040 -0.060 RESID 63 (Q): 3.127 0.364 -0.691 -0.186 -0.108 -0.206 RESID 64 (T): 1.621 0.052 -1.679 -0.321 -2.010 -0.083 RESID 65 (F): 0.748 0.006 -0.059 2.346 1.497 -0.056 RESID 66 (L): 0.477 0.103 -0.791 ----- 0.057 -0.143 RESID 67 (F): 3.712 -0.119 ----- ----- -1.705 -0.326 RESID 68 (P): ----- -0.011 -1.082 -2.249 0.024 ----- RESID 69 (L): 0.833 -0.139 ----- -0.321 -0.925 0.007 RESID 70 (K): 5.656 ----- ----- -0.031 -3.494 0.355 RESID 71 (R): 4.912 ----- 2.814 0.759 ----- -0.524 RESID 72 (D): -0.592 0.235 -0.142 -0.216 -0.384 -0.060 RESID 73 (F): 0.936 0.044 -0.060 1.174 1.047 -0.036 RESID 74 (E): 0.053 -0.031 0.618 1.011 -0.768 0.213 RESID 75 (K): -1.675 -0.001 -0.015 -0.118 0.153 0.305 RESID 76 (T): 1.064 0.049 -0.913 0.115 -0.138 -0.345 RESID 77 (V): 1.327 -0.107 -0.419 0.597 0.353 -0.115 RESID 78 (V): -0.957 0.078 0.313 0.829 0.467 -0.224 RESID 79 (A): -0.716 0.147 -2.596 0.192 0.095 -0.583 RESID 80 (A): -1.211 -0.685 1.389 -0.210 0.902 0.130 RESID 81 (L): 3.582 -0.120 0.516 1.169 1.001 1.243 RESID 82 (I): 0.707 0.304 1.298 -0.654 1.093 0.763 RESID 83 (Q): -0.373 0.289 1.318 0.350 0.687 0.456 RESID 84 (T): 2.470 -0.255 -0.388 1.138 -1.314 0.200 RESID 85 (E): 1.001 0.119 0.099 1.258 0.209 0.147 RESID 86 (E): -1.285 0.092 0.237 0.579 0.441 -0.363 RESID 87 (A): 0.042 0.021 2.042 0.493 0.578 0.716 RESID 88 (L): 1.436 -0.117 1.363 1.546 -0.269 0.940 RESID 89 (N): 0.711 0.096 -0.009 -0.878 -0.183 -0.350 RESID 90 (R): 1.990 -0.278 0.663 2.680 0.495 0.131 RESID 91 (R): -0.420 -0.049 -0.403 -0.353 -0.389 0.183 RESID 92 (Q): 4.800 -0.267 -0.184 0.559 -1.598 -0.192 RESID 93 (I): -1.891 0.196 0.184 -1.932 1.211 0.174 RESID 94 (N): 0.639 0.323 -1.139 -1.883 1.342 0.203 RESID 95 (Q): 0.290 0.154 -1.595 -1.587 0.524 0.222 RESID 96 (A): 0.662 0.062 -1.164 -1.450 0.477 0.604 RESID 97 (L): 1.578 -0.047 -1.290 -1.832 1.046 -0.470 RESID 98 (L): 0.632 0.340 -0.715 -2.151 0.748 -0.011 RESID 99 (S): 3.572 0.273 -1.553 -2.291 0.430 0.306 RESID 100 (T): 2.343 0.015 -0.718 -0.381 0.180 0.241 RESID 101 (G): -0.470 ----- -0.560 0.093 ----- 0.405 RESID 102 (D): 0.423 -0.059 -0.408 -0.210 -0.544 0.345 RESID 103 (L): 0.813 0.160 1.515 -0.164 0.065 0.019 RESID 104 (A): -4.678 -0.165 1.861 1.200 -0.055 0.142 RESID 105 (H): -2.703 -0.071 -0.404 -1.817 -2.114 -0.479 RESID 106 (D): 2.284 -0.101 -0.051 0.186 0.358 0.135 RESID 107 (E): 1.953 -0.085 0.313 -0.138 -0.071 -0.033 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 103 Average Difference: -0.549 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 109 Average Difference: 0.009 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 101 Average Difference: -0.033 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 104 Average Difference: -0.027 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 100 Average Difference: -0.013 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 103 Average Difference: -0.111 +/- 0.482 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 117.494 1.919 RESID 2 (V): HA 4.132 4.132 4.503 -0.371 RESID 2 (V): C 175.957 175.957 176.077 -0.120 RESID 2 (V): CA 62.517 62.517 63.076 -0.559 RESID 2 (V): CB 32.676 32.676 32.540 0.136 RESID 2 (V): H 8.453 8.453 8.609 -0.156 RESID 3 (E): N 125.255 125.255 119.727 5.528 RESID 3 (E): HA 4.348 4.348 4.650 -0.302 RESID 3 (E): C 176.154 176.154 174.956 1.198 RESID 3 (E): CA 56.469 56.469 55.376 1.093 RESID 3 (E): CB 30.382 30.382 32.481 -2.099 RESID 3 (E): H 8.587 8.587 8.084 0.503 RESID 4 (V): N 121.132 121.132 123.648 -2.516 RESID 4 (V): HA 4.121 4.121 4.184 -0.063 RESID 4 (V): C 175.762 175.762 174.620 1.142 RESID 4 (V): CA 62.028 62.028 62.521 -0.493 RESID 4 (V): CB 33.056 33.056 31.988 1.068 RESID 4 (V): H 8.172 8.172 8.390 -0.218 RESID 5 (E): N 125.223 125.223 115.519 9.704 RESID 5 (E): HA 4.324 4.324 3.937 0.387 RESID 5 (E): C 176.006 176.006 175.747 0.259 RESID 5 (E): CA 56.389 56.389 56.759 -0.370 RESID 5 (E): CB 30.419 30.419 28.126 2.293 RESID 5 (E): H 8.472 8.472 8.156 0.316 RESID 6 (V): N 123.435 123.435 117.717 5.718 RESID 6 (V): HA 4.436 4.436 3.964 0.472 RESID 6 (V): CA 59.746 59.746 64.239 -4.492 RESID 6 (V): CB 32.738 32.738 30.877 1.861 RESID 6 (V): H 8.288 8.288 8.032 0.256 RESID 7 (P): HA 4.436 4.436 4.582 -0.146 RESID 7 (P): C 177.461 177.461 176.545 0.916 RESID 7 (P): CA 63.345 63.345 62.369 0.976 RESID 7 (P): CB 32.304 32.304 32.797 -0.493 RESID 8 (G): N 108.925 108.925 106.378 2.547 RESID 8 (G): C 173.995 173.995 173.268 0.727 RESID 8 (G): CA 45.426 45.426 44.920 0.506 RESID 8 (G): H 8.334 8.334 8.204 0.130 RESID 9 (L): N 121.559 121.559 120.949 0.610 RESID 9 (L): HA 4.459 4.459 4.749 -0.290 RESID 9 (L): C 176.870 176.870 175.758 1.112 RESID 9 (L): CA 55.621 55.621 54.395 1.226 RESID 9 (L): CB 43.048 43.048 42.243 0.805 RESID 9 (L): H 8.150 8.150 8.484 -0.334 RESID 10 (L): N 122.690 122.690 122.521 0.169 RESID 10 (L): HA 5.161 5.161 4.405 0.756 RESID 10 (L): C 177.427 177.427 177.129 0.298 RESID 10 (L): CA 53.862 53.862 55.756 -1.894 RESID 10 (L): CB 43.648 43.648 41.855 1.793 RESID 10 (L): H 8.348 8.348 7.735 0.613 RESID 11 (T): N 124.118 124.118 119.052 5.066 RESID 11 (T): HA 4.295 4.295 4.427 -0.132 RESID 11 (T): C 172.853 172.853 173.897 -1.044 RESID 11 (T): CA 63.577 63.577 60.905 2.672 RESID 11 (T): CB 69.325 69.325 71.432 -2.107 RESID 11 (T): H 9.186 9.186 8.015 1.171 RESID 12 (D): N 127.226 127.226 125.447 1.779 RESID 12 (D): HA 4.297 4.297 3.788 0.509 RESID 12 (D): C 176.060 176.060 175.848 0.212 RESID 12 (D): CA 53.779 53.779 53.535 0.244 RESID 12 (D): CB 39.044 39.044 37.982 1.062 RESID 12 (D): H 8.880 8.880 8.399 0.481 RESID 13 (H): N 127.146 127.146 122.000 5.146 RESID 13 (H): HA 5.308 5.308 4.491 0.817 RESID 13 (H): C 175.365 175.365 173.869 1.496 RESID 13 (H): CA 53.158 53.158 55.524 -2.366 RESID 13 (H): CB 28.954 28.954 27.784 1.170 RESID 13 (H): H 8.867 8.867 7.915 0.952 RESID 14 (T): N 112.885 112.885 110.156 2.729 RESID 14 (T): HA 4.522 4.522 4.645 -0.123 RESID 14 (T): C 174.626 174.626 174.355 0.271 RESID 14 (T): CA 63.245 63.245 60.668 2.577 RESID 14 (T): CB 70.178 70.178 70.978 -0.800 RESID 14 (T): H 8.583 8.583 7.727 0.856 RESID 15 (V): N 113.207 113.207 119.908 -6.701 RESID 15 (V): HA 4.645 4.645 4.537 0.108 RESID 15 (V): C 175.216 175.216 174.587 0.629 RESID 15 (V): CA 62.263 62.263 61.472 0.791 RESID 15 (V): CB 35.380 35.380 32.577 2.803 RESID 15 (V): H 9.104 9.104 8.695 0.409 RESID 16 (S): N 122.970 122.970 116.076 6.894 RESID 16 (S): HA 4.196 4.196 4.875 -0.679 RESID 16 (S): C 174.515 174.515 176.007 -1.492 RESID 16 (S): CA 57.126 57.126 55.633 1.493 RESID 16 (S): CB 67.073 67.073 64.965 2.108 RESID 16 (S): H 9.340 9.340 7.611 1.729 RESID 17 (S): N 116.643 116.643 122.203 -5.560 RESID 17 (S): HA 4.157 4.157 4.337 -0.180 RESID 17 (S): C 176.576 176.576 175.813 0.763 RESID 17 (S): CA 62.451 62.451 61.056 1.395 RESID 17 (S): CB 62.539 62.539 62.991 -0.452 RESID 17 (S): H 8.926 8.926 8.861 0.065 RESID 18 (I): N 120.198 120.198 115.422 4.776 RESID 18 (I): HA 4.071 4.071 4.441 -0.370 RESID 18 (I): C 177.925 177.925 177.733 0.192 RESID 18 (I): CA 64.381 64.381 62.349 2.033 RESID 18 (I): CB 37.580 37.580 38.132 -0.552 RESID 18 (I): H 7.848 7.848 7.495 0.353 RESID 19 (G): N 111.905 111.905 108.668 3.237 RESID 19 (G): C 176.153 176.153 176.147 0.006 RESID 19 (G): CA 46.840 46.840 47.236 -0.397 RESID 19 (G): H 7.921 7.921 8.223 -0.302 RESID 20 (H): N 120.808 120.808 121.211 -0.403 RESID 20 (H): HA 4.762 4.762 4.553 0.209 RESID 20 (H): C 178.606 178.606 177.063 1.543 RESID 20 (H): CA 57.858 57.858 59.344 -1.486 RESID 20 (H): CB 27.715 27.715 30.183 -2.468 RESID 20 (H): H 8.842 8.842 8.492 0.350 RESID 21 (D): N 121.572 121.572 119.583 1.989 RESID 21 (D): HA 4.534 4.534 4.457 0.077 RESID 21 (D): C 179.630 179.630 178.623 1.007 RESID 21 (D): CA 57.505 57.505 57.100 0.405 RESID 21 (D): CB 39.765 39.765 40.269 -0.504 RESID 21 (D): H 8.592 8.592 7.740 0.852 RESID 22 (F): N 123.889 123.889 122.611 1.278 RESID 22 (F): HA 4.095 4.095 4.137 -0.042 RESID 22 (F): C 175.647 175.647 176.675 -1.028 RESID 22 (F): CA 62.928 62.928 62.105 0.823 RESID 22 (F): CB 39.147 39.147 39.259 -0.112 RESID 22 (F): H 8.790 8.790 9.014 -0.224 RESID 23 (Y): N 119.855 119.855 120.134 -0.279 RESID 23 (Y): HA 3.781 3.781 3.966 -0.185 RESID 23 (Y): C 177.585 177.585 177.334 0.251 RESID 23 (Y): CA 62.973 62.973 62.953 0.020 RESID 23 (Y): CB 38.379 38.379 38.493 -0.114 RESID 23 (Y): H 9.008 9.008 7.938 1.070 RESID 24 (R): N 120.673 120.673 118.385 2.288 RESID 24 (R): HA 3.718 3.718 3.824 -0.106 RESID 24 (R): C 177.149 177.149 178.711 -1.562 RESID 24 (R): CA 59.360 59.360 59.166 0.194 RESID 24 (R): CB 30.434 30.434 30.257 0.177 RESID 24 (R): H 8.576 8.576 7.601 0.975 RESID 25 (A): N 120.718 120.718 122.755 -2.037 RESID 25 (A): HA 4.111 4.111 4.102 0.009 RESID 25 (A): C 179.502 179.502 179.153 0.349 RESID 25 (A): CA 54.810 54.810 54.811 -0.001 RESID 25 (A): CB 19.390 19.390 18.579 0.811 RESID 25 (A): H 8.080 8.080 8.439 -0.359 RESID 26 (F): N 118.193 118.193 119.283 -1.090 RESID 26 (F): HA 3.498 3.498 3.870 -0.372 RESID 26 (F): C 177.120 177.120 176.817 0.303 RESID 26 (F): CA 61.297 61.297 60.590 0.707 RESID 26 (F): CB 39.907 39.907 38.992 0.915 RESID 26 (F): H 8.467 8.467 8.212 0.255 RESID 27 (S): N 112.572 112.572 113.934 -1.362 RESID 27 (S): HA 3.845 3.845 4.239 -0.394 RESID 27 (S): C 176.828 176.828 176.492 0.336 RESID 27 (S): CA 61.656 61.656 61.029 0.627 RESID 27 (S): CB 62.952 62.952 62.863 0.089 RESID 27 (S): H 8.477 8.477 7.994 0.483 RESID 28 (D): N 119.022 119.022 121.525 -2.503 RESID 28 (D): HA 4.424 4.424 4.493 -0.069 RESID 28 (D): C 177.325 177.325 177.341 -0.016 RESID 28 (D): CA 56.657 56.657 56.386 0.271 RESID 28 (D): CB 41.274 41.274 40.934 0.340 RESID 28 (D): H 8.019 8.019 8.067 -0.048 RESID 29 (K): N 115.330 115.330 115.661 -0.331 RESID 29 (K): HA 4.359 4.359 4.372 -0.013 RESID 29 (K): C 175.910 175.910 176.335 -0.425 RESID 29 (K): CA 55.164 55.164 55.295 -0.131 RESID 29 (K): CB 35.310 35.310 32.663 2.647 RESID 29 (K): H 6.910 6.910 7.531 -0.621 RESID 30 (W): N 122.847 122.847 123.597 -0.750 RESID 30 (W): HA 4.177 4.177 4.098 0.079 RESID 30 (W): C 175.188 175.188 175.077 0.111 RESID 30 (W): CA 58.041 58.041 58.775 -0.734 RESID 30 (W): CB 29.920 29.920 29.619 0.301 RESID 30 (W): H 7.638 7.638 7.566 0.072 RESID 31 (E): N 128.182 128.182 125.510 2.672 RESID 31 (E): HA 4.159 4.159 3.970 0.189 RESID 31 (E): C 173.960 173.960 173.445 0.515 RESID 31 (E): CA 55.114 55.114 55.541 -0.427 RESID 31 (E): CB 31.083 31.083 31.271 -0.188 RESID 31 (E): H 7.426 7.426 7.249 0.177 RESID 32 (S): N 115.672 115.672 117.069 -1.397 RESID 32 (S): HA 4.100 4.100 4.627 -0.527 RESID 32 (S): C 173.864 173.864 173.476 0.388 RESID 32 (S): CA 57.344 57.344 57.633 -0.289 RESID 32 (S): CB 64.220 64.220 65.241 -1.021 RESID 32 (S): H 7.276 7.276 7.976 -0.700 RESID 33 (D): N 123.759 123.759 121.774 1.985 RESID 33 (D): HA 4.623 4.623 4.660 -0.037 RESID 33 (D): C 176.175 176.175 176.447 -0.272 RESID 33 (D): CA 54.129 54.129 54.748 -0.619 RESID 33 (D): CB 40.610 40.610 41.218 -0.608 RESID 33 (D): H 8.429 8.429 8.662 -0.233 RESID 34 (Y): N 122.283 122.283 119.087 3.196 RESID 34 (Y): HA 4.574 4.574 4.552 0.022 RESID 34 (Y): C 177.025 177.025 176.370 0.655 RESID 34 (Y): CA 58.817 58.817 57.161 1.656 RESID 34 (Y): CB 39.134 39.134 38.829 0.305 RESID 34 (Y): H 8.649 8.649 7.704 0.945 RESID 35 (T): N 116.852 116.852 112.865 3.987 RESID 35 (T): HA 4.311 4.311 4.085 0.226 RESID 35 (T): C 174.704 174.704 174.481 0.223 RESID 35 (T): CA 61.364 61.364 62.868 -1.504 RESID 35 (T): CB 69.454 69.454 68.847 0.607 RESID 35 (T): H 8.067 8.067 8.430 -0.363 RESID 36 (G): N 107.698 107.698 107.360 0.338 RESID 36 (G): C 171.455 171.455 174.236 -2.781 RESID 36 (G): CA 44.518 44.518 45.079 -0.561 RESID 36 (G): H 5.732 5.732 6.554 -0.822 RESID 37 (N): N 117.424 117.424 118.964 -1.540 RESID 37 (N): HA 4.985 4.985 4.715 0.270 RESID 37 (N): C 175.393 175.393 173.683 1.710 RESID 37 (N): CA 53.833 53.833 53.310 0.523 RESID 37 (N): CB 40.513 40.513 37.220 3.293 RESID 37 (N): H 8.346 8.346 8.525 -0.179 RESID 38 (L): N 126.809 126.809 118.488 8.321 RESID 38 (L): HA 4.998 4.998 5.632 -0.634 RESID 38 (L): C 175.770 175.770 175.343 0.427 RESID 38 (L): CA 55.014 55.014 52.852 2.162 RESID 38 (L): CB 45.066 45.066 45.567 -0.501 RESID 38 (L): H 8.469 8.469 7.800 0.669 RESID 39 (T): N 119.369 119.369 114.190 5.179 RESID 39 (T): HA 4.799 4.799 4.921 -0.122 RESID 39 (T): C 172.224 172.224 172.688 -0.464 RESID 39 (T): CA 61.958 61.958 60.542 1.416 RESID 39 (T): CB 70.327 70.327 72.133 -1.806 RESID 39 (T): H 8.849 8.849 8.921 -0.072 RESID 40 (I): N 125.490 125.490 123.751 1.739 RESID 40 (I): HA 4.520 4.520 4.371 0.149 RESID 40 (I): C 173.125 173.125 173.724 -0.599 RESID 40 (I): CA 61.181 61.181 60.358 0.823 RESID 40 (I): CB 37.450 37.450 40.237 -2.788 RESID 40 (I): H 8.562 8.562 7.938 0.624 RESID 41 (N): N 124.656 124.656 124.053 0.603 RESID 41 (N): HA 4.900 4.900 5.702 -0.802 RESID 41 (N): C 173.445 173.445 174.018 -0.573 RESID 41 (N): CA 52.079 52.079 51.593 0.486 RESID 41 (N): CB 42.116 42.116 42.406 -0.290 RESID 41 (N): H 9.173 9.173 8.801 0.372 RESID 42 (E): N 120.095 120.095 121.918 -1.823 RESID 42 (E): HA 5.385 5.385 5.306 0.079 RESID 42 (E): C 173.971 173.971 175.219 -1.248 RESID 42 (E): CA 54.130 54.130 54.565 -0.435 RESID 42 (E): CB 35.457 35.457 33.636 1.821 RESID 42 (E): H 7.741 7.741 8.223 -0.482 RESID 43 (R): N 127.178 127.178 121.455 5.723 RESID 43 (R): HA 5.033 5.033 4.846 0.187 RESID 43 (R): CA 52.695 52.695 52.530 0.165 RESID 43 (R): CB 32.488 32.488 32.738 -0.250 RESID 43 (R): H 9.039 9.039 8.674 0.365 RESID 44 (P): HA 4.727 4.727 5.028 -0.301 RESID 44 (P): C 176.335 176.335 176.101 0.234 RESID 44 (P): CA 63.342 63.342 62.221 1.121 RESID 44 (P): CB 32.674 32.674 32.300 0.374 RESID 45 (S): N 117.089 117.089 119.178 -2.089 RESID 45 (S): HA 4.837 4.837 4.700 0.137 RESID 45 (S): C 174.334 174.334 174.905 -0.571 RESID 45 (S): CA 56.688 56.688 57.648 -0.960 RESID 45 (S): CB 64.628 64.628 65.205 -0.577 RESID 45 (S): H 8.497 8.497 9.000 -0.503 RESID 46 (A): N 126.901 126.901 130.397 -3.496 RESID 46 (A): HA 4.222 4.222 4.295 -0.073 RESID 46 (A): C 178.171 178.171 178.539 -0.368 RESID 46 (A): CA 54.088 54.088 54.038 0.050 RESID 46 (A): CB 18.592 18.592 18.588 0.004 RESID 46 (A): H 8.780 8.780 8.842 -0.062 RESID 47 (R): N 117.860 117.860 117.439 0.421 RESID 47 (R): HA 4.410 4.410 4.116 0.294 RESID 47 (R): C 175.674 175.674 176.942 -1.268 RESID 47 (R): CA 56.252 56.252 58.361 -2.109 RESID 47 (R): CB 30.586 30.586 30.381 0.205 RESID 47 (R): H 8.381 8.381 7.849 0.532 RESID 48 (A): N 121.099 121.099 117.387 3.712 RESID 48 (A): HA 4.419 4.419 4.551 -0.132 RESID 48 (A): C 176.874 176.874 175.857 1.017 RESID 48 (A): CA 53.268 53.268 52.167 1.101 RESID 48 (A): CB 19.781 19.781 21.193 -1.412 RESID 48 (A): H 8.012 8.012 7.852 0.160 RESID 49 (G): N 106.126 106.126 107.355 -1.229 RESID 49 (G): C 172.803 172.803 172.080 0.723 RESID 49 (G): CA 44.490 44.490 45.932 -1.442 RESID 49 (G): H 7.946 7.946 8.525 -0.579 RESID 50 (S): N 113.972 113.972 116.314 -2.342 RESID 50 (S): HA 4.736 4.736 5.122 -0.386 RESID 50 (S): C 171.367 171.367 172.664 -1.297 RESID 50 (S): CA 57.165 57.165 56.207 0.958 RESID 50 (S): CB 66.797 66.797 66.215 0.582 RESID 50 (S): H 7.631 7.631 8.197 -0.566 RESID 51 (W): N 121.787 121.787 123.677 -1.890 RESID 51 (W): HA 4.856 4.856 4.099 0.757 RESID 51 (W): C 176.055 176.055 175.900 0.155 RESID 51 (W): CA 56.793 56.793 57.431 -0.638 RESID 51 (W): CB 30.534 30.534 30.384 0.150 RESID 51 (W): H 8.588 8.588 8.487 0.101 RESID 52 (I): N 126.898 126.898 124.565 2.333 RESID 52 (I): HA 5.071 5.071 4.813 0.258 RESID 52 (I): C 175.754 175.754 175.096 0.658 RESID 52 (I): CA 56.733 56.733 58.561 -1.828 RESID 52 (I): CB 38.355 38.355 38.312 0.043 RESID 52 (I): H 8.963 8.963 9.099 -0.136 RESID 53 (T): N 116.271 116.271 123.707 -7.436 RESID 53 (T): HA 5.095 5.095 4.785 0.310 RESID 53 (T): C 173.382 173.382 172.855 0.527 RESID 53 (T): CA 59.290 59.290 61.758 -2.468 RESID 53 (T): CB 71.819 71.819 70.845 0.974 RESID 53 (T): H 8.371 8.371 9.152 -0.781 RESID 54 (I): N 124.947 124.947 129.761 -4.814 RESID 54 (I): HA 5.183 5.183 5.070 0.113 RESID 54 (I): C 175.952 175.952 173.903 2.049 RESID 54 (I): CA 60.594 60.594 58.364 2.229 RESID 54 (I): CB 38.617 38.617 40.758 -2.141 RESID 54 (I): H 9.056 9.056 9.027 0.029 RESID 55 (T): N 118.298 118.298 123.142 -4.844 RESID 55 (T): HA 5.458 5.458 5.119 0.339 RESID 55 (T): C 173.980 173.980 173.545 0.435 RESID 55 (T): CA 58.717 58.717 59.769 -1.052 RESID 55 (T): CB 71.839 71.839 71.039 0.800 RESID 55 (T): H 9.250 9.250 8.905 0.345 RESID 56 (V): N 120.047 120.047 125.963 -5.916 RESID 56 (V): HA 4.420 4.420 4.698 -0.278 RESID 56 (V): C 176.226 176.226 176.497 -0.271 RESID 56 (V): CA 61.041 61.041 61.673 -0.632 RESID 56 (V): CB 33.761 33.761 32.119 1.642 RESID 56 (V): H 8.435 8.435 8.809 -0.374 RESID 57 (N): N 125.479 125.479 126.861 -1.382 RESID 57 (N): HA 4.195 4.195 4.265 -0.070 RESID 57 (N): C 175.026 175.026 175.570 -0.544 RESID 57 (N): CA 55.696 55.696 56.574 -0.878 RESID 57 (N): CB 36.999 36.999 37.349 -0.350 RESID 57 (N): H 9.199 9.199 9.387 -0.188 RESID 58 (Q): N 116.897 116.897 116.307 0.590 RESID 58 (Q): HA 4.186 4.186 4.487 -0.301 RESID 58 (Q): C 175.237 175.237 174.797 0.440 RESID 58 (Q): CA 56.839 56.839 55.494 1.345 RESID 58 (Q): CB 28.583 28.583 31.051 -2.468 RESID 58 (Q): H 8.576 8.576 8.247 0.329 RESID 59 (D): N 122.465 122.465 122.879 -0.414 RESID 59 (D): HA 4.716 4.716 4.895 -0.179 RESID 59 (D): C 175.302 175.302 174.502 0.800 RESID 59 (D): CA 54.133 54.133 53.740 0.393 RESID 59 (D): CB 41.453 41.453 44.084 -2.631 RESID 59 (D): H 8.343 8.343 8.265 0.078 RESID 60 (V): N 124.577 124.577 123.580 0.997 RESID 60 (V): HA 3.877 3.877 4.133 -0.256 RESID 60 (V): C 176.802 176.802 175.622 1.180 RESID 60 (V): CA 63.781 63.781 62.954 0.827 RESID 60 (V): CB 31.734 31.734 32.722 -0.988 RESID 60 (V): H 8.754 8.754 8.730 0.024 RESID 61 (I): N 123.852 123.852 124.487 -0.635 RESID 61 (I): HA 4.519 4.519 4.574 -0.055 RESID 61 (I): C 175.073 175.073 175.162 -0.089 RESID 61 (I): CA 60.599 60.599 61.208 -0.609 RESID 61 (I): CB 38.970 38.970 40.184 -1.214 RESID 61 (I): H 8.984 8.984 8.102 0.882 RESID 62 (F): N 119.927 119.927 121.062 -1.135 RESID 62 (F): HA 4.646 4.646 4.873 -0.227 RESID 62 (F): C 171.958 171.958 172.762 -0.804 RESID 62 (F): CA 58.371 58.371 57.122 1.249 RESID 62 (F): CB 42.810 42.810 42.774 0.036 RESID 62 (F): H 7.557 7.557 7.611 -0.054 RESID 63 (Q): N 125.524 125.524 122.709 2.815 RESID 63 (Q): HA 5.109 5.109 4.811 0.298 RESID 63 (Q): C 172.837 172.837 173.564 -0.727 RESID 63 (Q): CA 53.762 53.762 53.886 -0.124 RESID 63 (Q): CB 32.680 32.680 32.788 -0.108 RESID 63 (Q): H 7.389 7.389 7.720 -0.331 RESID 64 (T): N 115.981 115.981 114.822 1.159 RESID 64 (T): HA 4.428 4.428 4.525 -0.097 RESID 64 (T): C 169.980 169.980 172.151 -2.171 RESID 64 (T): CA 60.555 60.555 61.031 -0.476 RESID 64 (T): CB 69.083 69.083 71.743 -2.660 RESID 64 (T): H 8.588 8.588 8.755 -0.167 RESID 65 (F): N 125.997 125.997 123.770 2.227 RESID 65 (F): HA 4.414 4.414 4.631 -0.217 RESID 65 (F): C 173.940 173.940 174.625 -0.685 RESID 65 (F): CA 57.250 57.250 57.093 0.157 RESID 65 (F): CB 40.713 40.713 39.777 0.936 RESID 65 (F): H 8.054 8.054 8.310 -0.256 RESID 66 (L): N 127.935 127.935 126.139 1.796 RESID 66 (L): HA 4.452 4.452 4.653 -0.201 RESID 66 (L): C 174.502 174.502 175.331 -0.829 RESID 66 (L): CB 43.609 43.609 44.428 -0.820 RESID 66 (L): H 8.383 8.383 8.666 -0.283 RESID 67 (F): N 123.162 123.162 119.526 3.636 RESID 67 (F): HA 4.624 4.624 5.487 -0.863 RESID 67 (F): CB 39.127 39.127 40.856 -1.729 RESID 67 (F): H 8.285 8.285 8.863 -0.578 RESID 68 (P): HA 4.447 4.447 4.508 -0.061 RESID 68 (P): C 175.918 175.918 177.084 -1.166 RESID 68 (P): CA 61.623 61.623 64.097 -2.474 RESID 68 (P): CB 32.221 32.221 32.310 -0.089 RESID 69 (L): N 121.360 121.360 118.437 2.923 RESID 69 (L): HA 4.194 4.194 4.379 -0.185 RESID 69 (L): CA 55.251 55.251 55.971 -0.720 RESID 69 (L): CB 40.677 40.677 42.365 -1.688 RESID 69 (L): H 8.300 8.300 8.321 -0.021 RESID 70 (K): N 123.012 123.012 118.881 4.131 RESID 70 (K): CA 55.700 55.700 56.209 -0.509 RESID 70 (K): CB 29.720 29.720 33.062 -3.342 RESID 70 (K): H 8.156 8.156 7.980 0.176 RESID 71 (R): N 125.250 125.250 120.223 5.027 RESID 71 (R): C 179.581 179.581 177.009 2.572 RESID 71 (R): CA 57.218 57.218 56.408 0.810 RESID 71 (R): H 8.279 8.279 8.768 -0.489 RESID 72 (D): N 119.355 119.355 119.591 -0.236 RESID 72 (D): HA 4.746 4.746 4.561 0.185 RESID 72 (D): C 177.124 177.124 177.213 -0.089 RESID 72 (D): CA 55.673 55.673 55.655 0.018 RESID 72 (D): CB 40.047 40.047 40.612 -0.565 RESID 72 (D): H 8.182 8.182 8.273 -0.090 RESID 73 (F): N 122.846 122.846 121.926 0.920 RESID 73 (F): HA 4.130 4.130 4.117 0.013 RESID 73 (F): C 176.729 176.729 176.815 -0.086 RESID 73 (F): CA 63.022 63.022 62.018 1.004 RESID 73 (F): CB 40.204 40.204 39.242 0.962 RESID 73 (F): H 8.197 8.197 8.305 -0.108 RESID 74 (E): N 118.652 118.652 118.628 0.024 RESID 74 (E): HA 3.844 3.844 3.885 -0.041 RESID 74 (E): C 179.310 179.310 178.708 0.602 RESID 74 (E): CA 60.651 60.651 59.679 0.972 RESID 74 (E): CB 28.649 28.649 29.390 -0.741 RESID 74 (E): H 9.098 9.098 9.022 0.076 RESID 75 (K): N 117.836 117.836 119.499 -1.663 RESID 75 (K): HA 4.079 4.079 4.083 -0.004 RESID 75 (K): C 179.312 179.312 179.341 -0.029 RESID 75 (K): CA 59.280 59.280 59.405 -0.125 RESID 75 (K): CB 32.343 32.343 32.197 0.145 RESID 75 (K): H 8.078 8.078 7.787 0.291 RESID 76 (T): N 118.581 118.581 117.525 1.056 RESID 76 (T): HA 4.168 4.168 4.148 0.020 RESID 76 (T): C 175.873 175.873 176.798 -0.925 RESID 76 (T): CA 67.009 67.009 66.921 0.088 RESID 76 (T): CB 68.404 68.404 68.578 -0.174 RESID 76 (T): H 8.031 8.031 8.367 -0.336 RESID 77 (V): N 122.994 122.994 121.720 1.274 RESID 77 (V): HA 3.392 3.392 3.550 -0.158 RESID 77 (V): C 177.137 177.137 177.594 -0.457 RESID 77 (V): CA 67.455 67.455 66.907 0.548 RESID 77 (V): CB 31.573 31.573 31.256 0.317 RESID 77 (V): H 7.999 7.999 8.124 -0.125 RESID 78 (V): N 117.994 117.994 118.895 -0.901 RESID 78 (V): HA 3.548 3.548 3.498 0.050 RESID 78 (V): C 177.830 177.830 177.546 0.284 RESID 78 (V): CA 67.274 67.274 66.422 0.852 RESID 78 (V): CB 31.743 31.743 31.286 0.457 RESID 78 (V): H 7.745 7.745 7.969 -0.224 RESID 79 (A): N 120.460 120.460 121.221 -0.761 RESID 79 (A): HA 4.180 4.180 4.073 0.107 RESID 79 (A): C 176.512 176.512 179.149 -2.637 RESID 79 (A): CA 55.101 55.101 54.926 0.175 RESID 79 (A): CB 18.170 18.170 18.112 0.058 RESID 79 (A): H 7.844 7.844 8.433 -0.589 RESID 80 (A): N 119.351 119.351 120.577 -1.226 RESID 80 (A): HA 2.996 2.996 3.758 -0.762 RESID 80 (A): C 180.805 180.805 179.450 1.355 RESID 80 (A): CA 54.657 54.657 54.905 -0.248 RESID 80 (A): CB 19.358 19.358 18.504 0.854 RESID 80 (A): H 8.178 8.178 8.079 0.099 RESID 81 (L): N 123.041 123.041 119.490 3.551 RESID 81 (L): HA 3.864 3.864 4.028 -0.164 RESID 81 (L): C 179.526 179.526 179.067 0.459 RESID 81 (L): CA 58.885 58.885 57.760 1.125 RESID 81 (L): CB 42.551 42.551 41.605 0.945 RESID 81 (L): H 8.469 8.469 7.270 1.199 RESID 82 (I): N 119.350 119.350 118.713 0.637 RESID 82 (I): HA 3.827 3.827 3.635 0.192 RESID 82 (I): C 179.375 179.375 178.131 1.244 RESID 82 (I): CA 64.579 64.579 65.317 -0.737 RESID 82 (I): CB 38.614 38.614 37.643 0.971 RESID 82 (I): H 7.988 7.988 7.313 0.675 RESID 83 (Q): N 118.033 118.033 118.371 -0.338 RESID 83 (Q): HA 4.193 4.193 3.919 0.274 RESID 83 (Q): C 179.932 179.932 178.619 1.313 RESID 83 (Q): CA 59.163 59.163 58.774 0.389 RESID 83 (Q): CB 28.694 28.694 28.001 0.693 RESID 83 (Q): H 8.665 8.665 8.176 0.489 RESID 84 (T): N 118.583 118.583 115.126 3.457 RESID 84 (T): HA 3.813 3.813 4.053 -0.240 RESID 84 (T): C 175.824 175.824 176.237 -0.413 RESID 84 (T): CA 68.515 68.515 67.564 0.951 RESID 84 (T): CB 67.514 67.514 68.815 -1.301 RESID 84 (T): H 8.355 8.355 8.171 0.184 RESID 85 (E): N 121.547 121.547 120.541 1.006 RESID 85 (E): HA 4.173 4.173 4.102 0.071 RESID 85 (E): C 178.637 178.637 178.474 0.163 RESID 85 (E): CA 60.376 60.376 59.130 1.246 RESID 85 (E): CB 29.212 29.212 28.854 0.358 RESID 85 (E): H 7.846 7.846 7.855 -0.009 RESID 86 (E): N 118.203 118.203 119.461 -1.258 RESID 86 (E): HA 4.104 4.104 4.021 0.083 RESID 86 (E): C 179.080 179.080 178.833 0.247 RESID 86 (E): CA 59.684 59.684 59.101 0.583 RESID 86 (E): CB 29.558 29.558 29.119 0.439 RESID 86 (E): H 8.154 8.154 8.509 -0.355 RESID 87 (A): N 121.242 121.242 121.293 -0.051 RESID 87 (A): HA 4.176 4.176 4.152 0.024 RESID 87 (A): C 181.299 181.299 179.333 1.966 RESID 87 (A): CA 55.216 55.216 54.750 0.466 RESID 87 (A): CB 19.233 19.233 18.644 0.589 RESID 87 (A): H 8.181 8.181 7.465 0.716 RESID 88 (L): N 119.086 119.086 117.800 1.286 RESID 88 (L): HA 3.997 3.997 4.082 -0.085 RESID 88 (L): C 179.526 179.526 178.181 1.345 RESID 88 (L): CA 57.548 57.548 56.045 1.503 RESID 88 (L): CB 41.244 41.244 41.450 -0.206 RESID 88 (L): H 8.379 8.379 7.421 0.958 RESID 89 (N): N 119.429 119.429 118.671 0.758 RESID 89 (N): HA 4.567 4.567 4.454 0.113 RESID 89 (N): C 177.117 177.117 177.224 -0.107 RESID 89 (N): CA 56.004 56.004 56.861 -0.856 RESID 89 (N): CB 38.349 38.349 38.496 -0.147 RESID 89 (N): H 8.271 8.271 8.651 -0.380 RESID 90 (R): N 118.735 118.735 116.908 1.827 RESID 90 (R): HA 4.153 4.153 4.419 -0.266 RESID 90 (R): C 177.836 177.836 177.243 0.593 RESID 90 (R): CA 58.574 58.574 55.964 2.610 RESID 90 (R): CB 30.230 30.230 29.793 0.437 RESID 90 (R): H 8.010 8.010 7.780 0.230 RESID 91 (R): N 118.976 118.976 119.283 -0.307 RESID 91 (R): HA 4.209 4.209 4.261 -0.052 RESID 91 (R): C 177.455 177.455 177.788 -0.333 RESID 91 (R): CA 58.026 58.026 58.368 -0.342 RESID 91 (R): CB 30.787 30.787 31.153 -0.366 RESID 91 (R): H 7.833 7.833 7.580 0.253 RESID 92 (Q): N 118.834 118.834 113.977 4.857 RESID 92 (Q): HA 4.257 4.257 4.368 -0.111 RESID 92 (Q): C 177.362 177.362 177.464 -0.102 RESID 92 (Q): CA 57.488 57.488 56.824 0.664 RESID 92 (Q): CB 29.132 29.132 30.602 -1.470 RESID 92 (Q): H 7.988 7.988 8.156 -0.168 RESID 93 (I): N 120.499 120.499 122.504 -2.005 RESID 93 (I): HA 4.016 4.016 3.741 0.275 RESID 93 (I): C 177.002 177.002 176.862 0.140 RESID 93 (I): CA 62.861 62.861 64.950 -2.089 RESID 93 (I): CB 38.568 38.568 37.316 1.252 RESID 93 (I): H 7.976 7.976 7.851 0.125 RESID 94 (N): N 120.172 120.172 119.651 0.521 RESID 94 (N): HA 4.639 4.639 4.286 0.353 RESID 94 (N): C 176.336 176.336 177.416 -1.080 RESID 94 (N): CA 54.317 54.317 56.209 -1.892 RESID 94 (N): CB 38.600 38.600 37.195 1.405 RESID 94 (N): H 8.272 8.272 8.002 0.270 RESID 95 (Q): N 120.288 120.288 119.137 1.151 RESID 95 (Q): HA 4.180 4.180 3.956 0.224 RESID 95 (Q): C 176.701 176.701 177.570 -0.869 RESID 95 (Q): CA 57.179 57.179 58.562 -1.383 RESID 95 (Q): CB 28.996 28.996 28.498 0.498 RESID 95 (Q): H 8.303 8.303 8.067 0.236 RESID 96 (A): N 123.219 123.219 121.530 1.689 RESID 96 (A): HA 4.261 4.261 4.215 0.046 RESID 96 (A): C 178.429 178.429 179.847 -1.418 RESID 96 (A): CA 53.432 53.432 54.429 -0.997 RESID 96 (A): CB 18.773 18.773 18.886 -0.113 RESID 96 (A): H 8.112 8.112 7.495 0.617 RESID 97 (L): N 119.452 119.452 116.954 2.498 RESID 97 (L): HA 4.301 4.301 4.154 0.147 RESID 97 (L): C 177.834 177.834 178.155 -0.321 RESID 97 (L): CA 55.746 55.746 57.200 -1.454 RESID 97 (L): CB 42.290 42.290 41.535 0.755 RESID 97 (L): H 7.932 7.932 8.129 -0.197 RESID 98 (L): N 121.124 121.124 117.901 3.223 RESID 98 (L): HA 4.377 4.377 4.268 0.109 RESID 98 (L): C 177.729 177.729 177.205 0.524 RESID 98 (L): CA 55.426 55.426 55.498 -0.072 RESID 98 (L): CB 42.406 42.406 42.252 0.154 RESID 98 (L): H 7.947 7.947 7.866 0.081 RESID 99 (S): N 115.913 115.913 113.243 2.670 RESID 99 (S): HA 4.525 4.525 4.130 0.395 RESID 99 (S): C 174.980 174.980 173.726 1.254 RESID 99 (S): CA 58.478 58.478 58.751 -0.273 RESID 99 (S): CB 63.839 63.839 61.444 2.395 RESID 99 (S): H 8.238 8.238 7.775 0.463 RESID 100 (T): N 114.610 114.610 110.948 3.662 RESID 100 (T): HA 4.361 4.361 4.012 0.349 RESID 100 (T): C 175.368 175.368 175.344 0.024 RESID 100 (T): CA 62.195 62.195 63.572 -1.377 RESID 100 (T): CB 69.794 69.794 66.944 2.850 RESID 100 (T): H 8.140 8.140 8.316 -0.176 RESID 101 (G): N 110.650 110.650 107.490 3.160 RESID 101 (G): C 173.935 173.935 173.859 0.076 RESID 101 (G): CA 45.493 45.493 45.704 -0.211 RESID 101 (G): H 8.353 8.353 7.942 0.411 RESID 102 (D): N 120.512 120.512 118.624 1.888 RESID 102 (D): HA 4.603 4.603 4.891 -0.288 RESID 102 (D): C 176.419 176.419 175.323 1.096 RESID 102 (D): CA 54.291 54.291 53.333 0.958 RESID 102 (D): CB 41.277 41.277 44.217 -2.940 RESID 102 (D): H 8.204 8.204 7.658 0.546 RESID 103 (L): N 122.331 122.331 118.821 3.510 RESID 103 (L): HA 4.258 4.258 4.456 -0.198 RESID 103 (L): C 177.394 177.394 175.773 1.621 RESID 103 (L): CA 55.528 55.528 56.047 -0.520 RESID 103 (L): CB 42.228 42.228 42.538 -0.310 RESID 103 (L): H 8.170 8.170 8.229 -0.059 RESID 104 (A): N 123.139 123.139 123.377 -0.238 RESID 104 (A): HA 4.200 4.200 4.664 -0.464 RESID 104 (A): C 177.730 177.730 177.512 0.218 RESID 104 (A): CA 52.774 52.774 52.266 0.508 RESID 104 (A): CB 19.005 19.005 19.792 -0.787 RESID 104 (A): H 8.150 8.150 8.899 -0.749 RESID 105 (H): N 117.105 117.105 118.238 -1.133 RESID 105 (H): HA 4.641 4.641 4.508 0.133 RESID 105 (H): C 174.414 174.414 175.643 -1.229 RESID 105 (H): CA 55.520 55.520 58.161 -2.641 RESID 105 (H): CB 29.278 29.278 30.098 -0.820 RESID 105 (H): H 8.239 8.239 8.669 -0.430 RESID 106 (D): N 121.315 121.315 117.151 4.164 RESID 106 (D): HA 4.603 4.603 4.786 -0.183 RESID 106 (D): C 176.370 176.370 176.145 0.225 RESID 106 (D): CA 54.319 54.319 54.190 0.129 RESID 106 (D): CB 41.414 41.414 40.163 1.251 RESID 106 (D): H 8.298 8.298 8.327 -0.029 RESID 107 (E): N 121.228 121.228 119.404 1.824 RESID 107 (E): HA 4.108 4.108 4.281 -0.173 RESID 107 (E): C 176.248 176.248 176.199 0.049 RESID 107 (E): CA 57.192 57.192 57.610 -0.418 RESID 107 (E): CB 30.095 30.095 30.377 -0.282 RESID 107 (E): H 8.536 8.536 8.677 -0.141 N HA C CA CB H RESID 3 (E): 5.528 -0.302 1.198 1.093 -2.099 0.503 RESID 4 (V): -2.516 -0.063 1.142 -0.493 1.068 -0.218 RESID 5 (E): 9.704 0.387 0.259 -0.370 2.293 0.316 RESID 6 (V): 5.718 0.472 ----- -4.492 1.861 0.256 RESID 7 (P): ----- -0.146 0.916 0.976 -0.493 ----- RESID 8 (G): 2.547 ----- 0.727 0.506 ----- 0.130 RESID 9 (L): 0.610 -0.290 1.112 1.226 0.805 -0.334 RESID 10 (L): 0.169 0.756 0.298 -1.894 1.793 0.613 RESID 11 (T): 5.066 -0.132 -1.044 2.672 -2.107 1.171 RESID 12 (D): 1.779 0.509 0.212 0.244 1.062 0.481 RESID 13 (H): 5.146 0.817 1.496 -2.366 1.170 0.952 RESID 14 (T): 2.729 -0.123 0.271 2.577 -0.800 0.856 RESID 15 (V): -6.701 0.108 0.629 0.791 2.803 0.409 RESID 16 (S): 6.894 -0.679 -1.492 1.493 2.108 1.729 RESID 17 (S): -5.560 -0.180 0.763 1.395 -0.452 0.065 RESID 18 (I): 4.776 -0.370 0.192 2.033 -0.552 0.353 RESID 19 (G): 3.237 ----- 0.006 -0.397 ----- -0.302 RESID 20 (H): -0.403 0.209 1.543 -1.486 -2.468 0.350 RESID 21 (D): 1.989 0.077 1.007 0.405 -0.504 0.852 RESID 22 (F): 1.278 -0.042 -1.028 0.823 -0.112 -0.224 RESID 23 (Y): -0.279 -0.185 0.251 0.020 -0.114 1.070 RESID 24 (R): 2.288 -0.106 -1.562 0.194 0.177 0.975 RESID 25 (A): -2.037 0.009 0.349 -0.001 0.811 -0.359 RESID 26 (F): -1.090 -0.372 0.303 0.707 0.915 0.255 RESID 27 (S): -1.362 -0.394 0.336 0.627 0.089 0.483 RESID 28 (D): -2.503 -0.069 -0.016 0.271 0.340 -0.048 RESID 29 (K): -0.331 -0.013 -0.425 -0.131 2.647 -0.621 RESID 30 (W): -0.750 0.079 0.111 -0.734 0.301 0.072 RESID 31 (E): 2.672 0.189 0.515 -0.427 -0.188 0.177 RESID 32 (S): -1.397 -0.527 0.388 -0.289 -1.021 -0.700 RESID 33 (D): 1.985 -0.037 -0.272 -0.619 -0.608 -0.233 RESID 34 (Y): 3.196 0.022 0.655 1.656 0.305 0.945 RESID 35 (T): 3.987 0.226 0.223 -1.504 0.607 -0.363 RESID 36 (G): 0.338 ----- -2.781 -0.561 ----- -0.822 RESID 37 (N): -1.540 0.270 1.710 0.523 3.293 -0.179 RESID 38 (L): 8.321 -0.634 0.427 2.162 -0.501 0.669 RESID 39 (T): 5.179 -0.122 -0.464 1.416 -1.806 -0.072 RESID 40 (I): 1.739 0.149 -0.599 0.823 -2.788 0.624 RESID 41 (N): 0.603 -0.802 -0.573 0.486 -0.290 0.372 RESID 42 (E): -1.823 0.079 -1.248 -0.435 1.821 -0.482 RESID 43 (R): 5.723 0.187 ----- 0.165 -0.250 0.365 RESID 44 (P): ----- -0.301 0.234 1.121 0.374 ----- RESID 45 (S): -2.089 0.137 -0.571 -0.960 -0.577 -0.503 RESID 46 (A): -3.496 -0.073 -0.368 0.050 0.004 -0.062 RESID 47 (R): 0.421 0.294 -1.268 -2.109 0.205 0.532 RESID 48 (A): 3.712 -0.132 1.017 1.101 -1.412 0.160 RESID 49 (G): -1.229 ----- 0.723 -1.442 ----- -0.579 RESID 50 (S): -2.342 -0.386 -1.297 0.958 0.582 -0.566 RESID 51 (W): -1.890 0.757 0.155 -0.638 0.150 0.101 RESID 52 (I): 2.333 0.258 0.658 -1.828 0.043 -0.136 RESID 53 (T): -7.436 0.310 0.527 -2.468 0.974 -0.781 RESID 54 (I): -4.814 0.113 2.049 2.229 -2.141 0.029 RESID 55 (T): -4.844 0.339 0.435 -1.052 0.800 0.345 RESID 56 (V): -5.916 -0.278 -0.271 -0.632 1.642 -0.374 RESID 57 (N): -1.382 -0.070 -0.544 -0.878 -0.350 -0.188 RESID 58 (Q): 0.590 -0.301 0.440 1.345 -2.468 0.329 RESID 59 (D): -0.414 -0.179 0.800 0.393 -2.631 0.078 RESID 60 (V): 0.997 -0.256 1.180 0.827 -0.988 0.024 RESID 61 (I): -0.635 -0.055 -0.089 -0.609 -1.214 0.882 RESID 62 (F): -1.135 -0.227 -0.804 1.249 0.036 -0.054 RESID 63 (Q): 2.815 0.298 -0.727 -0.124 -0.108 -0.331 RESID 64 (T): 1.159 -0.097 -2.171 -0.476 -2.660 -0.167 RESID 65 (F): 2.227 -0.217 -0.685 0.157 0.936 -0.256 RESID 66 (L): 1.796 -0.201 -0.829 ----- -0.820 -0.283 RESID 67 (F): 3.636 -0.863 ----- ----- -1.729 -0.578 RESID 68 (P): ----- -0.061 -1.166 -2.474 -0.089 ----- RESID 69 (L): 2.923 -0.185 ----- -0.720 -1.688 -0.021 RESID 70 (K): 4.131 ----- ----- -0.509 -3.342 0.176 RESID 71 (R): 5.027 ----- 2.572 0.810 ----- -0.489 RESID 72 (D): -0.236 0.185 -0.089 0.018 -0.565 -0.090 RESID 73 (F): 0.920 0.013 -0.086 1.004 0.962 -0.108 RESID 74 (E): 0.024 -0.041 0.602 0.972 -0.741 0.076 RESID 75 (K): -1.663 -0.004 -0.029 -0.125 0.145 0.291 RESID 76 (T): 1.056 0.020 -0.925 0.088 -0.174 -0.336 RESID 77 (V): 1.274 -0.158 -0.457 0.548 0.317 -0.125 RESID 78 (V): -0.901 0.050 0.284 0.852 0.457 -0.224 RESID 79 (A): -0.761 0.107 -2.637 0.175 0.058 -0.589 RESID 80 (A): -1.226 -0.762 1.355 -0.248 0.854 0.099 RESID 81 (L): 3.551 -0.164 0.459 1.125 0.945 1.199 RESID 82 (I): 0.637 0.192 1.244 -0.737 0.971 0.675 RESID 83 (Q): -0.338 0.274 1.313 0.389 0.693 0.489 RESID 84 (T): 3.457 -0.240 -0.413 0.951 -1.301 0.184 RESID 85 (E): 1.006 0.071 0.163 1.246 0.358 -0.009 RESID 86 (E): -1.258 0.083 0.247 0.583 0.439 -0.355 RESID 87 (A): -0.051 0.024 1.966 0.466 0.589 0.716 RESID 88 (L): 1.286 -0.085 1.345 1.503 -0.206 0.958 RESID 89 (N): 0.758 0.113 -0.107 -0.856 -0.147 -0.380 RESID 90 (R): 1.827 -0.266 0.593 2.610 0.437 0.230 RESID 91 (R): -0.307 -0.052 -0.333 -0.342 -0.366 0.253 RESID 92 (Q): 4.857 -0.111 -0.102 0.664 -1.470 -0.168 RESID 93 (I): -2.005 0.275 0.140 -2.089 1.252 0.125 RESID 94 (N): 0.521 0.353 -1.080 -1.892 1.405 0.270 RESID 95 (Q): 1.151 0.224 -0.869 -1.383 0.498 0.236 RESID 96 (A): 1.689 0.046 -1.418 -0.997 -0.113 0.617 RESID 97 (L): 2.498 0.147 -0.321 -1.454 0.755 -0.197 RESID 98 (L): 3.223 0.109 0.524 -0.072 0.154 0.081 RESID 99 (S): 2.670 0.395 1.254 -0.273 2.395 0.463 RESID 100 (T): 3.662 0.349 0.024 -1.377 2.850 -0.176 RESID 101 (G): 3.160 ----- 0.076 -0.211 ----- 0.411 RESID 102 (D): 1.888 -0.288 1.096 0.958 -2.940 0.546 RESID 103 (L): 3.510 -0.198 1.621 -0.520 -0.310 -0.059 RESID 104 (A): -0.238 -0.464 0.218 0.508 -0.787 -0.749 RESID 105 (H): -1.133 0.133 -1.229 -2.641 -0.820 -0.430 RESID 106 (D): 4.164 -0.183 0.225 0.129 1.251 -0.029 RESID 107 (E): 1.824 -0.173 0.049 -0.418 -0.282 -0.141 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 103 Average Difference: -0.985 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 109 Average Difference: 0.021 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 101 Average Difference: -0.100 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 104 Average Difference: -0.010 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 100 Average Difference: -0.003 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 103 Average Difference: -0.107 +/- 0.491 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 119.023 0.390 RESID 2 (V): HA 4.132 4.132 3.727 0.405 RESID 2 (V): C 175.957 175.957 174.557 1.400 RESID 2 (V): CA 62.517 62.517 63.005 -0.488 RESID 2 (V): CB 32.676 32.676 31.637 1.039 RESID 2 (V): H 8.453 8.453 8.295 0.158 RESID 3 (E): N 125.255 125.255 123.343 1.912 RESID 3 (E): HA 4.348 4.348 4.570 -0.222 RESID 3 (E): C 176.154 176.154 175.678 0.476 RESID 3 (E): CA 56.469 56.469 56.104 0.365 RESID 3 (E): CB 30.382 30.382 30.883 -0.501 RESID 3 (E): H 8.587 8.587 8.318 0.269 RESID 4 (V): N 121.132 121.132 123.584 -2.452 RESID 4 (V): HA 4.121 4.121 4.148 -0.027 RESID 4 (V): C 175.762 175.762 174.969 0.793 RESID 4 (V): CA 62.028 62.028 62.141 -0.113 RESID 4 (V): CB 33.056 33.056 32.464 0.592 RESID 4 (V): H 8.172 8.172 8.344 -0.172 RESID 5 (E): N 125.223 125.223 117.855 7.368 RESID 5 (E): HA 4.324 4.324 3.996 0.328 RESID 5 (E): C 176.006 176.006 175.966 0.040 RESID 5 (E): CA 56.389 56.389 56.875 -0.486 RESID 5 (E): CB 30.419 30.419 28.706 1.713 RESID 5 (E): H 8.472 8.472 8.358 0.114 RESID 6 (V): N 123.435 123.435 118.196 5.239 RESID 6 (V): HA 4.436 4.436 3.994 0.442 RESID 6 (V): CA 59.746 59.746 63.884 -4.138 RESID 6 (V): CB 32.738 32.738 31.014 1.724 RESID 6 (V): H 8.288 8.288 8.029 0.259 RESID 7 (P): HA 4.436 4.436 4.586 -0.150 RESID 7 (P): C 177.461 177.461 176.538 0.923 RESID 7 (P): CA 63.345 63.345 62.357 0.988 RESID 7 (P): CB 32.304 32.304 32.762 -0.458 RESID 8 (G): N 108.925 108.925 106.390 2.535 RESID 8 (G): C 173.995 173.995 173.273 0.722 RESID 8 (G): CA 45.426 45.426 44.923 0.503 RESID 8 (G): H 8.334 8.334 8.215 0.119 RESID 9 (L): N 121.559 121.559 121.011 0.548 RESID 9 (L): HA 4.459 4.459 4.746 -0.287 RESID 9 (L): C 176.870 176.870 175.766 1.104 RESID 9 (L): CA 55.621 55.621 54.394 1.227 RESID 9 (L): CB 43.048 43.048 42.244 0.804 RESID 9 (L): H 8.150 8.150 8.535 -0.385 RESID 10 (L): N 122.690 122.690 122.610 0.080 RESID 10 (L): HA 5.161 5.161 4.401 0.760 RESID 10 (L): C 177.427 177.427 177.094 0.333 RESID 10 (L): CA 53.862 53.862 55.734 -1.872 RESID 10 (L): CB 43.648 43.648 41.812 1.837 RESID 10 (L): H 8.348 8.348 7.748 0.600 RESID 11 (T): N 124.118 124.118 119.131 4.987 RESID 11 (T): HA 4.295 4.295 4.426 -0.131 RESID 11 (T): C 172.853 172.853 173.920 -1.067 RESID 11 (T): CA 63.577 63.577 60.916 2.661 RESID 11 (T): CB 69.325 69.325 71.410 -2.085 RESID 11 (T): H 9.186 9.186 8.013 1.173 RESID 12 (D): N 127.226 127.226 125.417 1.809 RESID 12 (D): HA 4.297 4.297 3.819 0.478 RESID 12 (D): C 176.060 176.060 175.810 0.250 RESID 12 (D): CA 53.779 53.779 53.522 0.257 RESID 12 (D): CB 39.044 39.044 37.979 1.065 RESID 12 (D): H 8.880 8.880 8.400 0.479 RESID 13 (H): N 127.146 127.146 122.020 5.126 RESID 13 (H): HA 5.308 5.308 4.490 0.818 RESID 13 (H): C 175.365 175.365 173.860 1.505 RESID 13 (H): CA 53.158 53.158 55.508 -2.350 RESID 13 (H): CB 28.954 28.954 27.773 1.181 RESID 13 (H): H 8.867 8.867 7.899 0.968 RESID 14 (T): N 112.885 112.885 110.179 2.706 RESID 14 (T): HA 4.522 4.522 4.651 -0.129 RESID 14 (T): C 174.626 174.626 174.340 0.286 RESID 14 (T): CA 63.245 63.245 60.674 2.571 RESID 14 (T): CB 70.178 70.178 70.917 -0.739 RESID 14 (T): H 8.583 8.583 7.741 0.842 RESID 15 (V): N 113.207 113.207 119.996 -6.789 RESID 15 (V): HA 4.645 4.645 4.543 0.102 RESID 15 (V): C 175.216 175.216 174.545 0.671 RESID 15 (V): CA 62.263 62.263 61.493 0.770 RESID 15 (V): CB 35.380 35.380 32.554 2.826 RESID 15 (V): H 9.104 9.104 8.682 0.422 RESID 16 (S): N 122.970 122.970 116.110 6.860 RESID 16 (S): HA 4.196 4.196 4.863 -0.667 RESID 16 (S): C 174.515 174.515 176.046 -1.531 RESID 16 (S): CA 57.126 57.126 55.615 1.511 RESID 16 (S): CB 67.073 67.073 64.972 2.100 RESID 16 (S): H 9.340 9.340 7.602 1.738 RESID 17 (S): N 116.643 116.643 122.221 -5.578 RESID 17 (S): HA 4.157 4.157 4.308 -0.151 RESID 17 (S): C 176.576 176.576 175.918 0.658 RESID 17 (S): CA 62.451 62.451 61.231 1.220 RESID 17 (S): CB 62.539 62.539 62.950 -0.411 RESID 17 (S): H 8.926 8.926 8.939 -0.013 RESID 18 (I): N 120.198 120.198 115.574 4.624 RESID 18 (I): HA 4.071 4.071 4.425 -0.354 RESID 18 (I): C 177.925 177.925 177.745 0.180 RESID 18 (I): CA 64.381 64.381 62.330 2.051 RESID 18 (I): CB 37.580 37.580 38.098 -0.518 RESID 18 (I): H 7.848 7.848 7.493 0.355 RESID 19 (G): N 111.905 111.905 108.641 3.264 RESID 19 (G): C 176.153 176.153 176.159 -0.006 RESID 19 (G): CA 46.840 46.840 47.194 -0.354 RESID 19 (G): H 7.921 7.921 8.195 -0.274 RESID 20 (H): N 120.808 120.808 121.436 -0.628 RESID 20 (H): HA 4.762 4.762 4.485 0.277 RESID 20 (H): C 178.606 178.606 177.175 1.431 RESID 20 (H): CA 57.858 57.858 59.547 -1.689 RESID 20 (H): CB 27.715 27.715 30.129 -2.414 RESID 20 (H): H 8.842 8.842 8.518 0.324 RESID 21 (D): N 121.572 121.572 119.261 2.311 RESID 21 (D): HA 4.534 4.534 4.456 0.078 RESID 21 (D): C 179.630 179.630 178.670 0.960 RESID 21 (D): CA 57.505 57.505 56.986 0.519 RESID 21 (D): CB 39.765 39.765 40.343 -0.578 RESID 21 (D): H 8.592 8.592 7.750 0.842 RESID 22 (F): N 123.889 123.889 122.846 1.043 RESID 22 (F): HA 4.095 4.095 4.121 -0.026 RESID 22 (F): C 175.647 175.647 176.584 -0.937 RESID 22 (F): CA 62.928 62.928 62.117 0.811 RESID 22 (F): CB 39.147 39.147 39.178 -0.031 RESID 22 (F): H 8.790 8.790 8.920 -0.130 RESID 23 (Y): N 119.855 119.855 120.199 -0.344 RESID 23 (Y): HA 3.781 3.781 3.976 -0.195 RESID 23 (Y): C 177.585 177.585 177.347 0.238 RESID 23 (Y): CA 62.973 62.973 62.937 0.036 RESID 23 (Y): CB 38.379 38.379 38.504 -0.125 RESID 23 (Y): H 9.008 9.008 7.879 1.129 RESID 24 (R): N 120.673 120.673 118.314 2.359 RESID 24 (R): HA 3.718 3.718 3.866 -0.148 RESID 24 (R): C 177.149 177.149 178.791 -1.642 RESID 24 (R): CA 59.360 59.360 59.262 0.098 RESID 24 (R): CB 30.434 30.434 30.248 0.186 RESID 24 (R): H 8.576 8.576 7.654 0.922 RESID 25 (A): N 120.718 120.718 122.306 -1.588 RESID 25 (A): HA 4.111 4.111 4.145 -0.034 RESID 25 (A): C 179.502 179.502 178.939 0.563 RESID 25 (A): CA 54.810 54.810 54.654 0.156 RESID 25 (A): CB 19.390 19.390 18.694 0.696 RESID 25 (A): H 8.080 8.080 8.436 -0.356 RESID 26 (F): N 118.193 118.193 119.588 -1.395 RESID 26 (F): HA 3.498 3.498 3.859 -0.361 RESID 26 (F): C 177.120 177.120 176.843 0.277 RESID 26 (F): CA 61.297 61.297 60.614 0.683 RESID 26 (F): CB 39.907 39.907 38.951 0.956 RESID 26 (F): H 8.467 8.467 8.223 0.244 RESID 27 (S): N 112.572 112.572 113.939 -1.367 RESID 27 (S): HA 3.845 3.845 4.235 -0.390 RESID 27 (S): C 176.828 176.828 176.317 0.511 RESID 27 (S): CA 61.656 61.656 61.090 0.565 RESID 27 (S): CB 62.952 62.952 62.741 0.211 RESID 27 (S): H 8.477 8.477 8.005 0.472 RESID 28 (D): N 119.022 119.022 121.300 -2.278 RESID 28 (D): HA 4.424 4.424 4.518 -0.094 RESID 28 (D): C 177.325 177.325 177.290 0.035 RESID 28 (D): CA 56.657 56.657 56.271 0.386 RESID 28 (D): CB 41.274 41.274 40.971 0.303 RESID 28 (D): H 8.019 8.019 7.817 0.202 RESID 29 (K): N 115.330 115.330 115.528 -0.198 RESID 29 (K): HA 4.359 4.359 4.315 0.044 RESID 29 (K): C 175.910 175.910 176.416 -0.506 RESID 29 (K): CA 55.164 55.164 55.302 -0.138 RESID 29 (K): CB 35.310 35.310 32.734 2.576 RESID 29 (K): H 6.910 6.910 7.498 -0.588 RESID 30 (W): N 122.847 122.847 124.186 -1.339 RESID 30 (W): HA 4.177 4.177 4.054 0.123 RESID 30 (W): C 175.188 175.188 175.313 -0.125 RESID 30 (W): CA 58.041 58.041 58.659 -0.618 RESID 30 (W): CB 29.920 29.920 29.837 0.083 RESID 30 (W): H 7.638 7.638 7.672 -0.034 RESID 31 (E): N 128.182 128.182 124.339 3.843 RESID 31 (E): HA 4.159 4.159 4.107 0.052 RESID 31 (E): C 173.960 173.960 173.936 0.024 RESID 31 (E): CA 55.114 55.114 54.989 0.125 RESID 31 (E): CB 31.083 31.083 31.622 -0.539 RESID 31 (E): H 7.426 7.426 7.439 -0.013 RESID 32 (S): N 115.672 115.672 118.098 -2.426 RESID 32 (S): HA 4.100 4.100 4.574 -0.474 RESID 32 (S): C 173.864 173.864 173.587 0.277 RESID 32 (S): CA 57.344 57.344 57.243 0.101 RESID 32 (S): CB 64.220 64.220 65.339 -1.119 RESID 32 (S): H 7.276 7.276 8.035 -0.759 RESID 33 (D): N 123.759 123.759 121.500 2.259 RESID 33 (D): HA 4.623 4.623 4.524 0.099 RESID 33 (D): C 176.175 176.175 176.496 -0.321 RESID 33 (D): CA 54.129 54.129 55.030 -0.901 RESID 33 (D): CB 40.610 40.610 41.491 -0.881 RESID 33 (D): H 8.429 8.429 8.625 -0.196 RESID 34 (Y): N 122.283 122.283 118.430 3.853 RESID 34 (Y): HA 4.574 4.574 4.607 -0.033 RESID 34 (Y): C 177.025 177.025 176.400 0.625 RESID 34 (Y): CA 58.817 58.817 57.784 1.033 RESID 34 (Y): CB 39.134 39.134 39.128 0.006 RESID 34 (Y): H 8.649 8.649 7.805 0.844 RESID 35 (T): N 116.852 116.852 112.937 3.915 RESID 35 (T): HA 4.311 4.311 4.088 0.223 RESID 35 (T): C 174.704 174.704 174.275 0.429 RESID 35 (T): CA 61.364 61.364 62.945 -1.581 RESID 35 (T): CB 69.454 69.454 68.758 0.696 RESID 35 (T): H 8.067 8.067 8.476 -0.409 RESID 36 (G): N 107.698 107.698 107.188 0.510 RESID 36 (G): C 171.455 171.455 174.204 -2.749 RESID 36 (G): CA 44.518 44.518 45.043 -0.525 RESID 36 (G): H 5.732 5.732 6.485 -0.753 RESID 37 (N): N 117.424 117.424 118.945 -1.521 RESID 37 (N): HA 4.985 4.985 4.718 0.267 RESID 37 (N): C 175.393 175.393 173.677 1.716 RESID 37 (N): CA 53.833 53.833 53.285 0.548 RESID 37 (N): CB 40.513 40.513 37.249 3.264 RESID 37 (N): H 8.346 8.346 8.480 -0.134 RESID 38 (L): N 126.809 126.809 118.558 8.251 RESID 38 (L): HA 4.998 4.998 5.648 -0.650 RESID 38 (L): C 175.770 175.770 175.368 0.402 RESID 38 (L): CA 55.014 55.014 52.845 2.169 RESID 38 (L): CB 45.066 45.066 45.537 -0.471 RESID 38 (L): H 8.469 8.469 7.783 0.686 RESID 39 (T): N 119.369 119.369 114.258 5.111 RESID 39 (T): HA 4.799 4.799 4.920 -0.121 RESID 39 (T): C 172.224 172.224 172.694 -0.470 RESID 39 (T): CA 61.958 61.958 60.536 1.422 RESID 39 (T): CB 70.327 70.327 72.121 -1.794 RESID 39 (T): H 8.849 8.849 8.911 -0.062 RESID 40 (I): N 125.490 125.490 123.810 1.680 RESID 40 (I): HA 4.520 4.520 4.376 0.144 RESID 40 (I): C 173.125 173.125 173.741 -0.616 RESID 40 (I): CA 61.181 61.181 60.342 0.839 RESID 40 (I): CB 37.450 37.450 40.279 -2.829 RESID 40 (I): H 8.562 8.562 7.933 0.629 RESID 41 (N): N 124.656 124.656 123.958 0.698 RESID 41 (N): HA 4.900 4.900 5.698 -0.798 RESID 41 (N): C 173.445 173.445 173.990 -0.545 RESID 41 (N): CA 52.079 52.079 51.592 0.487 RESID 41 (N): CB 42.116 42.116 42.450 -0.334 RESID 41 (N): H 9.173 9.173 8.801 0.372 RESID 42 (E): N 120.095 120.095 121.305 -1.210 RESID 42 (E): HA 5.385 5.385 5.325 0.060 RESID 42 (E): C 173.971 173.971 175.359 -1.388 RESID 42 (E): CA 54.130 54.130 54.711 -0.581 RESID 42 (E): CB 35.457 35.457 33.267 2.190 RESID 42 (E): H 7.741 7.741 8.231 -0.490 RESID 43 (R): N 127.178 127.178 121.597 5.581 RESID 43 (R): HA 5.033 5.033 4.781 0.252 RESID 43 (R): CA 52.695 52.695 52.254 0.441 RESID 43 (R): CB 32.488 32.488 31.985 0.503 RESID 43 (R): H 9.039 9.039 8.723 0.316 RESID 44 (P): HA 4.727 4.727 4.604 0.123 RESID 44 (P): C 176.335 176.335 176.130 0.205 RESID 44 (P): CA 63.342 63.342 62.804 0.538 RESID 44 (P): CB 32.674 32.674 32.204 0.470 RESID 45 (S): N 117.089 117.089 122.610 -5.521 RESID 45 (S): HA 4.837 4.837 4.721 0.116 RESID 45 (S): C 174.334 174.334 174.562 -0.228 RESID 45 (S): CA 56.688 56.688 57.545 -0.857 RESID 45 (S): CB 64.628 64.628 64.499 0.129 RESID 45 (S): H 8.497 8.497 8.920 -0.423 RESID 46 (A): N 126.901 126.901 127.803 -0.902 RESID 46 (A): HA 4.222 4.222 4.058 0.164 RESID 46 (A): C 178.171 178.171 178.456 -0.285 RESID 46 (A): CA 54.088 54.088 54.241 -0.153 RESID 46 (A): CB 18.592 18.592 18.954 -0.362 RESID 46 (A): H 8.780 8.780 8.696 0.084 RESID 47 (R): N 117.860 117.860 117.058 0.802 RESID 47 (R): HA 4.410 4.410 4.156 0.254 RESID 47 (R): C 175.674 175.674 176.496 -0.822 RESID 47 (R): CA 56.252 56.252 58.017 -1.764 RESID 47 (R): CB 30.586 30.586 29.605 0.982 RESID 47 (R): H 8.381 8.381 8.007 0.374 RESID 48 (A): N 121.099 121.099 117.553 3.546 RESID 48 (A): HA 4.419 4.419 4.623 -0.204 RESID 48 (A): C 176.874 176.874 175.914 0.960 RESID 48 (A): CA 53.268 53.268 52.184 1.084 RESID 48 (A): CB 19.781 19.781 21.549 -1.768 RESID 48 (A): H 8.012 8.012 8.162 -0.150 RESID 49 (G): N 106.126 106.126 107.268 -1.142 RESID 49 (G): C 172.803 172.803 172.100 0.703 RESID 49 (G): CA 44.490 44.490 45.995 -1.505 RESID 49 (G): H 7.946 7.946 8.530 -0.584 RESID 50 (S): N 113.972 113.972 116.207 -2.235 RESID 50 (S): HA 4.736 4.736 5.139 -0.403 RESID 50 (S): C 171.367 171.367 172.593 -1.226 RESID 50 (S): CA 57.165 57.165 56.204 0.961 RESID 50 (S): CB 66.797 66.797 66.274 0.523 RESID 50 (S): H 7.631 7.631 8.199 -0.568 RESID 51 (W): N 121.787 121.787 123.516 -1.729 RESID 51 (W): HA 4.856 4.856 4.187 0.669 RESID 51 (W): C 176.055 176.055 175.797 0.258 RESID 51 (W): CA 56.793 56.793 57.223 -0.430 RESID 51 (W): CB 30.534 30.534 30.480 0.054 RESID 51 (W): H 8.588 8.588 8.612 -0.024 RESID 52 (I): N 126.898 126.898 124.967 1.931 RESID 52 (I): HA 5.071 5.071 4.798 0.273 RESID 52 (I): C 175.754 175.754 175.129 0.625 RESID 52 (I): CA 56.733 56.733 58.540 -1.807 RESID 52 (I): CB 38.355 38.355 38.158 0.197 RESID 52 (I): H 8.963 8.963 9.083 -0.120 RESID 53 (T): N 116.271 116.271 123.680 -7.409 RESID 53 (T): HA 5.095 5.095 4.782 0.313 RESID 53 (T): C 173.382 173.382 172.836 0.546 RESID 53 (T): CA 59.290 59.290 61.775 -2.485 RESID 53 (T): CB 71.819 71.819 70.888 0.931 RESID 53 (T): H 8.371 8.371 9.141 -0.770 RESID 54 (I): N 124.947 124.947 129.703 -4.756 RESID 54 (I): HA 5.183 5.183 5.081 0.102 RESID 54 (I): C 175.952 175.952 173.885 2.067 RESID 54 (I): CA 60.594 60.594 58.339 2.255 RESID 54 (I): CB 38.617 38.617 40.836 -2.219 RESID 54 (I): H 9.056 9.056 9.045 0.011 RESID 55 (T): N 118.298 118.298 123.147 -4.849 RESID 55 (T): HA 5.458 5.458 5.120 0.338 RESID 55 (T): C 173.980 173.980 173.566 0.414 RESID 55 (T): CA 58.717 58.717 59.772 -1.055 RESID 55 (T): CB 71.839 71.839 71.010 0.829 RESID 55 (T): H 9.250 9.250 8.908 0.342 RESID 56 (V): N 120.047 120.047 126.064 -6.017 RESID 56 (V): HA 4.420 4.420 4.712 -0.292 RESID 56 (V): C 176.226 176.226 176.504 -0.278 RESID 56 (V): CA 61.041 61.041 61.702 -0.661 RESID 56 (V): CB 33.761 33.761 32.056 1.705 RESID 56 (V): H 8.435 8.435 8.807 -0.372 RESID 57 (N): N 125.479 125.479 126.876 -1.397 RESID 57 (N): HA 4.195 4.195 4.263 -0.068 RESID 57 (N): C 175.026 175.026 175.578 -0.552 RESID 57 (N): CA 55.696 55.696 56.578 -0.882 RESID 57 (N): CB 36.999 36.999 37.344 -0.345 RESID 57 (N): H 9.199 9.199 9.398 -0.199 RESID 58 (Q): N 116.897 116.897 116.351 0.546 RESID 58 (Q): HA 4.186 4.186 4.486 -0.300 RESID 58 (Q): C 175.237 175.237 174.812 0.425 RESID 58 (Q): CA 56.839 56.839 55.500 1.339 RESID 58 (Q): CB 28.583 28.583 31.033 -2.450 RESID 58 (Q): H 8.576 8.576 8.243 0.333 RESID 59 (D): N 122.465 122.465 122.919 -0.454 RESID 59 (D): HA 4.716 4.716 4.890 -0.174 RESID 59 (D): C 175.302 175.302 174.504 0.798 RESID 59 (D): CA 54.133 54.133 53.744 0.389 RESID 59 (D): CB 41.453 41.453 44.040 -2.587 RESID 59 (D): H 8.343 8.343 8.260 0.083 RESID 60 (V): N 124.577 124.577 123.691 0.886 RESID 60 (V): HA 3.877 3.877 4.124 -0.247 RESID 60 (V): C 176.802 176.802 175.589 1.213 RESID 60 (V): CA 63.781 63.781 63.001 0.780 RESID 60 (V): CB 31.734 31.734 32.702 -0.968 RESID 60 (V): H 8.754 8.754 8.735 0.019 RESID 61 (I): N 123.852 123.852 124.365 -0.513 RESID 61 (I): HA 4.519 4.519 4.562 -0.043 RESID 61 (I): C 175.073 175.073 175.087 -0.014 RESID 61 (I): CA 60.599 60.599 61.174 -0.575 RESID 61 (I): CB 38.970 38.970 40.187 -1.217 RESID 61 (I): H 8.984 8.984 8.089 0.895 RESID 62 (F): N 119.927 119.927 120.823 -0.896 RESID 62 (F): HA 4.646 4.646 4.860 -0.214 RESID 62 (F): C 171.958 171.958 172.806 -0.848 RESID 62 (F): CA 58.371 58.371 57.415 0.956 RESID 62 (F): CB 42.810 42.810 42.724 0.086 RESID 62 (F): H 7.557 7.557 7.600 -0.043 RESID 63 (Q): N 125.524 125.524 122.749 2.775 RESID 63 (Q): HA 5.109 5.109 4.820 0.289 RESID 63 (Q): C 172.837 172.837 173.550 -0.713 RESID 63 (Q): CA 53.762 53.762 53.866 -0.104 RESID 63 (Q): CB 32.680 32.680 32.771 -0.091 RESID 63 (Q): H 7.389 7.389 7.676 -0.287 RESID 64 (T): N 115.981 115.981 114.941 1.040 RESID 64 (T): HA 4.428 4.428 4.529 -0.101 RESID 64 (T): C 169.980 169.980 172.159 -2.179 RESID 64 (T): CA 60.555 60.555 61.057 -0.502 RESID 64 (T): CB 69.083 69.083 71.819 -2.736 RESID 64 (T): H 8.588 8.588 8.736 -0.148 RESID 65 (F): N 125.997 125.997 123.886 2.111 RESID 65 (F): HA 4.414 4.414 4.546 -0.132 RESID 65 (F): C 173.940 173.940 174.475 -0.535 RESID 65 (F): CA 57.250 57.250 57.315 -0.064 RESID 65 (F): CB 40.713 40.713 40.045 0.668 RESID 65 (F): H 8.054 8.054 8.291 -0.237 RESID 66 (L): N 127.935 127.935 125.835 2.100 RESID 66 (L): HA 4.452 4.452 4.594 -0.142 RESID 66 (L): C 174.502 174.502 175.187 -0.685 RESID 66 (L): CB 43.609 43.609 44.658 -1.049 RESID 66 (L): H 8.383 8.383 8.590 -0.207 RESID 67 (F): N 123.162 123.162 119.321 3.841 RESID 67 (F): HA 4.624 4.624 5.474 -0.850 RESID 67 (F): CB 39.127 39.127 40.630 -1.503 RESID 67 (F): H 8.285 8.285 8.860 -0.575 RESID 68 (P): HA 4.447 4.447 4.508 -0.061 RESID 68 (P): C 175.918 175.918 177.140 -1.222 RESID 68 (P): CA 61.623 61.623 64.055 -2.432 RESID 68 (P): CB 32.221 32.221 32.322 -0.101 RESID 69 (L): N 121.360 121.360 118.431 2.929 RESID 69 (L): HA 4.194 4.194 4.367 -0.173 RESID 69 (L): CA 55.251 55.251 56.068 -0.817 RESID 69 (L): CB 40.677 40.677 42.385 -1.708 RESID 69 (L): H 8.300 8.300 8.343 -0.043 RESID 70 (K): N 123.012 123.012 118.510 4.502 RESID 70 (K): CA 55.700 55.700 55.948 -0.248 RESID 70 (K): CB 29.720 29.720 33.324 -3.604 RESID 70 (K): H 8.156 8.156 7.886 0.270 RESID 71 (R): N 125.250 125.250 120.769 4.481 RESID 71 (R): C 179.581 179.581 176.823 2.758 RESID 71 (R): CA 57.218 57.218 56.711 0.507 RESID 71 (R): H 8.279 8.279 8.807 -0.528 RESID 72 (D): N 119.355 119.355 120.022 -0.667 RESID 72 (D): HA 4.746 4.746 4.534 0.212 RESID 72 (D): C 177.124 177.124 177.004 0.120 RESID 72 (D): CA 55.673 55.673 55.699 -0.026 RESID 72 (D): CB 40.047 40.047 40.494 -0.447 RESID 72 (D): H 8.182 8.182 8.240 -0.058 RESID 73 (F): N 122.846 122.846 121.969 0.877 RESID 73 (F): HA 4.130 4.130 4.117 0.013 RESID 73 (F): C 176.729 176.729 176.785 -0.056 RESID 73 (F): CA 63.022 63.022 61.916 1.107 RESID 73 (F): CB 40.204 40.204 39.185 1.019 RESID 73 (F): H 8.197 8.197 8.275 -0.078 RESID 74 (E): N 118.652 118.652 118.640 0.012 RESID 74 (E): HA 3.844 3.844 3.866 -0.022 RESID 74 (E): C 179.310 179.310 178.706 0.604 RESID 74 (E): CA 60.651 60.651 59.656 0.995 RESID 74 (E): CB 28.649 28.649 29.410 -0.761 RESID 74 (E): H 9.098 9.098 8.976 0.122 RESID 75 (K): N 117.836 117.836 119.469 -1.633 RESID 75 (K): HA 4.079 4.079 4.083 -0.004 RESID 75 (K): C 179.312 179.312 179.339 -0.027 RESID 75 (K): CA 59.280 59.280 59.399 -0.119 RESID 75 (K): CB 32.343 32.343 32.204 0.139 RESID 75 (K): H 8.078 8.078 7.793 0.285 RESID 76 (T): N 118.581 118.581 117.528 1.053 RESID 76 (T): HA 4.168 4.168 4.147 0.021 RESID 76 (T): C 175.873 175.873 176.787 -0.914 RESID 76 (T): CA 67.009 67.009 66.939 0.070 RESID 76 (T): CB 68.404 68.404 68.581 -0.177 RESID 76 (T): H 8.031 8.031 8.354 -0.323 RESID 77 (V): N 122.994 122.994 121.679 1.315 RESID 77 (V): HA 3.392 3.392 3.527 -0.135 RESID 77 (V): C 177.137 177.137 177.585 -0.448 RESID 77 (V): CA 67.455 67.455 66.859 0.596 RESID 77 (V): CB 31.573 31.573 31.237 0.336 RESID 77 (V): H 7.999 7.999 8.089 -0.090 RESID 78 (V): N 117.994 117.994 118.904 -0.910 RESID 78 (V): HA 3.548 3.548 3.495 0.053 RESID 78 (V): C 177.830 177.830 177.503 0.327 RESID 78 (V): CA 67.274 67.274 66.390 0.884 RESID 78 (V): CB 31.743 31.743 31.299 0.444 RESID 78 (V): H 7.745 7.745 7.969 -0.224 RESID 79 (A): N 120.460 120.460 121.197 -0.737 RESID 79 (A): HA 4.180 4.180 4.076 0.104 RESID 79 (A): C 176.512 176.512 179.153 -2.641 RESID 79 (A): CA 55.101 55.101 54.914 0.187 RESID 79 (A): CB 18.170 18.170 18.117 0.052 RESID 79 (A): H 7.844 7.844 8.429 -0.585 RESID 80 (A): N 119.351 119.351 120.587 -1.236 RESID 80 (A): HA 2.996 2.996 3.696 -0.700 RESID 80 (A): C 180.805 180.805 179.436 1.369 RESID 80 (A): CA 54.657 54.657 54.882 -0.224 RESID 80 (A): CB 19.358 19.358 18.479 0.879 RESID 80 (A): H 8.178 8.178 8.023 0.155 RESID 81 (L): N 123.041 123.041 119.478 3.563 RESID 81 (L): HA 3.864 3.864 4.021 -0.157 RESID 81 (L): C 179.526 179.526 179.069 0.457 RESID 81 (L): CA 58.885 58.885 57.757 1.128 RESID 81 (L): CB 42.551 42.551 41.615 0.936 RESID 81 (L): H 8.469 8.469 7.263 1.206 RESID 82 (I): N 119.350 119.350 118.324 1.026 RESID 82 (I): HA 3.827 3.827 3.582 0.245 RESID 82 (I): C 179.375 179.375 178.178 1.197 RESID 82 (I): CA 64.579 64.579 65.334 -0.755 RESID 82 (I): CB 38.614 38.614 37.692 0.922 RESID 82 (I): H 7.988 7.988 7.271 0.717 RESID 83 (Q): N 118.033 118.033 118.422 -0.389 RESID 83 (Q): HA 4.193 4.193 3.935 0.258 RESID 83 (Q): C 179.932 179.932 178.593 1.339 RESID 83 (Q): CA 59.163 59.163 58.758 0.405 RESID 83 (Q): CB 28.694 28.694 28.041 0.653 RESID 83 (Q): H 8.665 8.665 8.161 0.504 RESID 84 (T): N 118.583 118.583 115.260 3.323 RESID 84 (T): HA 3.813 3.813 4.050 -0.237 RESID 84 (T): C 175.824 175.824 176.268 -0.444 RESID 84 (T): CA 68.515 68.515 67.585 0.929 RESID 84 (T): CB 67.514 67.514 68.793 -1.279 RESID 84 (T): H 8.355 8.355 8.201 0.154 RESID 85 (E): N 121.547 121.547 120.815 0.732 RESID 85 (E): HA 4.173 4.173 4.144 0.029 RESID 85 (E): C 178.637 178.637 178.585 0.052 RESID 85 (E): CA 60.376 60.376 59.184 1.192 RESID 85 (E): CB 29.212 29.212 28.954 0.258 RESID 85 (E): H 7.846 7.846 7.850 -0.004 RESID 86 (E): N 118.203 118.203 119.440 -1.237 RESID 86 (E): HA 4.104 4.104 4.068 0.036 RESID 86 (E): C 179.080 179.080 178.877 0.203 RESID 86 (E): CA 59.684 59.684 58.889 0.795 RESID 86 (E): CB 29.558 29.558 29.015 0.543 RESID 86 (E): H 8.154 8.154 8.552 -0.398 RESID 87 (A): N 121.242 121.242 122.135 -0.893 RESID 87 (A): HA 4.176 4.176 4.167 0.009 RESID 87 (A): C 181.299 181.299 179.259 2.040 RESID 87 (A): CA 55.216 55.216 54.932 0.284 RESID 87 (A): CB 19.233 19.233 18.574 0.659 RESID 87 (A): H 8.181 8.181 7.589 0.592 RESID 88 (L): N 119.086 119.086 117.965 1.121 RESID 88 (L): HA 3.997 3.997 4.079 -0.082 RESID 88 (L): C 179.526 179.526 178.255 1.271 RESID 88 (L): CA 57.548 57.548 56.169 1.379 RESID 88 (L): CB 41.244 41.244 41.465 -0.221 RESID 88 (L): H 8.379 8.379 7.517 0.862 RESID 89 (N): N 119.429 119.429 118.807 0.622 RESID 89 (N): HA 4.567 4.567 4.467 0.100 RESID 89 (N): C 177.117 177.117 177.376 -0.259 RESID 89 (N): CA 56.004 56.004 56.505 -0.501 RESID 89 (N): CB 38.349 38.349 38.037 0.312 RESID 89 (N): H 8.271 8.271 8.780 -0.509 RESID 90 (R): N 118.735 118.735 117.680 1.055 RESID 90 (R): HA 4.153 4.153 4.444 -0.291 RESID 90 (R): C 177.836 177.836 177.386 0.450 RESID 90 (R): CA 58.574 58.574 56.281 2.293 RESID 90 (R): CB 30.230 30.230 30.084 0.146 RESID 90 (R): H 8.010 8.010 7.916 0.094 RESID 91 (R): N 118.976 118.976 119.038 -0.062 RESID 91 (R): HA 4.209 4.209 4.227 -0.018 RESID 91 (R): C 177.455 177.455 177.878 -0.423 RESID 91 (R): CA 58.026 58.026 58.517 -0.491 RESID 91 (R): CB 30.787 30.787 31.053 -0.266 RESID 91 (R): H 7.833 7.833 7.722 0.111 RESID 92 (Q): N 118.834 118.834 113.699 5.135 RESID 92 (Q): HA 4.257 4.257 4.515 -0.258 RESID 92 (Q): C 177.362 177.362 177.496 -0.134 RESID 92 (Q): CA 57.488 57.488 56.813 0.675 RESID 92 (Q): CB 29.132 29.132 30.704 -1.572 RESID 92 (Q): H 7.988 7.988 8.143 -0.155 RESID 93 (I): N 120.499 120.499 122.477 -1.978 RESID 93 (I): HA 4.016 4.016 3.812 0.204 RESID 93 (I): C 177.002 177.002 176.761 0.241 RESID 93 (I): CA 62.861 62.861 64.792 -1.931 RESID 93 (I): CB 38.568 38.568 37.383 1.185 RESID 93 (I): H 7.976 7.976 7.838 0.138 RESID 94 (N): N 120.172 120.172 119.520 0.652 RESID 94 (N): HA 4.639 4.639 4.268 0.371 RESID 94 (N): C 176.336 176.336 177.499 -1.163 RESID 94 (N): CA 54.317 54.317 56.143 -1.826 RESID 94 (N): CB 38.600 38.600 37.146 1.454 RESID 94 (N): H 8.272 8.272 8.123 0.149 RESID 95 (Q): N 120.288 120.288 119.178 1.110 RESID 95 (Q): HA 4.180 4.180 4.005 0.175 RESID 95 (Q): C 176.701 176.701 177.391 -0.690 RESID 95 (Q): CA 57.179 57.179 58.418 -1.239 RESID 95 (Q): CB 28.996 28.996 28.607 0.389 RESID 95 (Q): H 8.303 8.303 7.926 0.377 RESID 96 (A): N 123.219 123.219 120.545 2.674 RESID 96 (A): HA 4.261 4.261 4.394 -0.133 RESID 96 (A): C 178.429 178.429 179.881 -1.452 RESID 96 (A): CA 53.432 53.432 54.210 -0.778 RESID 96 (A): CB 18.773 18.773 19.038 -0.265 RESID 96 (A): H 8.112 8.112 7.709 0.403 RESID 97 (L): N 119.452 119.452 117.218 2.234 RESID 97 (L): HA 4.301 4.301 4.086 0.215 RESID 97 (L): C 177.834 177.834 178.054 -0.220 RESID 97 (L): CA 55.746 55.746 57.021 -1.275 RESID 97 (L): CB 42.290 42.290 41.321 0.969 RESID 97 (L): H 7.932 7.932 8.188 -0.256 RESID 98 (L): N 121.124 121.124 117.956 3.168 RESID 98 (L): HA 4.377 4.377 4.173 0.204 RESID 98 (L): C 177.729 177.729 177.187 0.542 RESID 98 (L): CA 55.426 55.426 55.752 -0.326 RESID 98 (L): CB 42.406 42.406 42.119 0.287 RESID 98 (L): H 7.947 7.947 7.532 0.415 RESID 99 (S): N 115.913 115.913 113.423 2.490 RESID 99 (S): HA 4.525 4.525 4.040 0.485 RESID 99 (S): C 174.980 174.980 173.930 1.050 RESID 99 (S): CA 58.478 58.478 58.656 -0.178 RESID 99 (S): CB 63.839 63.839 62.043 1.796 RESID 99 (S): H 8.238 8.238 7.739 0.498 RESID 100 (T): N 114.610 114.610 116.270 -1.660 RESID 100 (T): HA 4.361 4.361 4.095 0.266 RESID 100 (T): C 175.368 175.368 176.719 -1.351 RESID 100 (T): CA 62.195 62.195 64.775 -2.580 RESID 100 (T): CB 69.794 69.794 69.010 0.784 RESID 100 (T): H 8.140 8.140 8.525 -0.385 RESID 101 (G): N 110.650 110.650 108.763 1.887 RESID 101 (G): C 173.935 173.935 173.927 0.008 RESID 101 (G): CA 45.493 45.493 44.701 0.792 RESID 101 (G): H 8.353 8.353 8.235 0.118 RESID 102 (D): N 120.512 120.512 118.374 2.138 RESID 102 (D): HA 4.603 4.603 4.103 0.500 RESID 102 (D): C 176.419 176.419 175.209 1.210 RESID 102 (D): CA 54.291 54.291 55.467 -1.175 RESID 102 (D): CB 41.277 41.277 41.006 0.271 RESID 102 (D): H 8.204 8.204 7.758 0.446 RESID 103 (L): N 122.331 122.331 120.481 1.850 RESID 103 (L): HA 4.258 4.258 4.199 0.059 RESID 103 (L): C 177.394 177.394 176.259 1.135 RESID 103 (L): CA 55.528 55.528 56.372 -0.844 RESID 103 (L): CB 42.228 42.228 42.049 0.179 RESID 103 (L): H 8.170 8.170 8.020 0.150 RESID 104 (A): N 123.139 123.139 127.363 -4.224 RESID 104 (A): HA 4.200 4.200 4.324 -0.124 RESID 104 (A): C 177.730 177.730 176.263 1.467 RESID 104 (A): CA 52.774 52.774 52.111 0.663 RESID 104 (A): CB 19.005 19.005 18.520 0.485 RESID 104 (A): H 8.150 8.150 8.482 -0.332 RESID 105 (H): N 117.105 117.105 118.393 -1.288 RESID 105 (H): HA 4.641 4.641 4.750 -0.109 RESID 105 (H): C 174.414 174.414 174.187 0.227 RESID 105 (H): CA 55.520 55.520 56.548 -1.028 RESID 105 (H): CB 29.278 29.278 30.911 -1.633 RESID 105 (H): H 8.239 8.239 8.273 -0.034 RESID 106 (D): N 121.315 121.315 119.868 1.447 RESID 106 (D): HA 4.603 4.603 4.638 -0.035 RESID 106 (D): C 176.370 176.370 176.052 0.318 RESID 106 (D): CA 54.319 54.319 54.249 0.070 RESID 106 (D): CB 41.414 41.414 40.484 0.930 RESID 106 (D): H 8.298 8.298 8.134 0.164 RESID 107 (E): N 121.228 121.228 121.888 -0.660 RESID 107 (E): HA 4.108 4.108 4.036 0.072 RESID 107 (E): C 176.248 176.248 176.479 -0.231 RESID 107 (E): CA 57.192 57.192 57.612 -0.420 RESID 107 (E): CB 30.095 30.095 30.027 0.067 RESID 107 (E): H 8.536 8.536 8.820 -0.284 N HA C CA CB H RESID 3 (E): 1.912 -0.222 0.476 0.365 -0.501 0.269 RESID 4 (V): -2.452 -0.027 0.793 -0.113 0.592 -0.172 RESID 5 (E): 7.368 0.328 0.040 -0.486 1.713 0.114 RESID 6 (V): 5.239 0.442 ----- -4.138 1.724 0.259 RESID 7 (P): ----- -0.150 0.923 0.988 -0.458 ----- RESID 8 (G): 2.535 ----- 0.722 0.503 ----- 0.119 RESID 9 (L): 0.548 -0.287 1.104 1.227 0.804 -0.385 RESID 10 (L): 0.080 0.760 0.333 -1.872 1.837 0.600 RESID 11 (T): 4.987 -0.131 -1.067 2.661 -2.085 1.173 RESID 12 (D): 1.809 0.478 0.250 0.257 1.065 0.479 RESID 13 (H): 5.126 0.818 1.505 -2.350 1.181 0.968 RESID 14 (T): 2.706 -0.129 0.286 2.571 -0.739 0.842 RESID 15 (V): -6.789 0.102 0.671 0.770 2.826 0.422 RESID 16 (S): 6.860 -0.667 -1.531 1.511 2.100 1.738 RESID 17 (S): -5.578 -0.151 0.658 1.220 -0.411 -0.013 RESID 18 (I): 4.624 -0.354 0.180 2.051 -0.518 0.355 RESID 19 (G): 3.264 ----- -0.006 -0.354 ----- -0.274 RESID 20 (H): -0.628 0.277 1.431 -1.689 -2.414 0.324 RESID 21 (D): 2.311 0.078 0.960 0.519 -0.578 0.842 RESID 22 (F): 1.043 -0.026 -0.937 0.811 -0.031 -0.130 RESID 23 (Y): -0.344 -0.195 0.238 0.036 -0.125 1.129 RESID 24 (R): 2.359 -0.148 -1.642 0.098 0.186 0.922 RESID 25 (A): -1.588 -0.034 0.563 0.156 0.696 -0.356 RESID 26 (F): -1.395 -0.361 0.277 0.683 0.956 0.244 RESID 27 (S): -1.367 -0.390 0.511 0.565 0.211 0.472 RESID 28 (D): -2.278 -0.094 0.035 0.386 0.303 0.202 RESID 29 (K): -0.198 0.044 -0.506 -0.138 2.576 -0.588 RESID 30 (W): -1.339 0.123 -0.125 -0.618 0.083 -0.034 RESID 31 (E): 3.843 0.052 0.024 0.125 -0.539 -0.013 RESID 32 (S): -2.426 -0.474 0.277 0.101 -1.119 -0.759 RESID 33 (D): 2.259 0.099 -0.321 -0.901 -0.881 -0.196 RESID 34 (Y): 3.853 -0.033 0.625 1.033 0.006 0.844 RESID 35 (T): 3.915 0.223 0.429 -1.581 0.696 -0.409 RESID 36 (G): 0.510 ----- -2.749 -0.525 ----- -0.753 RESID 37 (N): -1.521 0.267 1.716 0.548 3.264 -0.134 RESID 38 (L): 8.251 -0.650 0.402 2.169 -0.471 0.686 RESID 39 (T): 5.111 -0.121 -0.470 1.422 -1.794 -0.062 RESID 40 (I): 1.680 0.144 -0.616 0.839 -2.829 0.629 RESID 41 (N): 0.698 -0.798 -0.545 0.487 -0.334 0.372 RESID 42 (E): -1.210 0.060 -1.388 -0.581 2.190 -0.490 RESID 43 (R): 5.581 0.252 ----- 0.441 0.503 0.316 RESID 44 (P): ----- 0.123 0.205 0.538 0.470 ----- RESID 45 (S): -5.521 0.116 -0.228 -0.857 0.129 -0.423 RESID 46 (A): -0.902 0.164 -0.285 -0.153 -0.362 0.084 RESID 47 (R): 0.802 0.254 -0.822 -1.764 0.982 0.374 RESID 48 (A): 3.546 -0.204 0.960 1.084 -1.768 -0.150 RESID 49 (G): -1.142 ----- 0.703 -1.505 ----- -0.584 RESID 50 (S): -2.235 -0.403 -1.226 0.961 0.523 -0.568 RESID 51 (W): -1.729 0.669 0.258 -0.430 0.054 -0.024 RESID 52 (I): 1.931 0.273 0.625 -1.807 0.197 -0.120 RESID 53 (T): -7.409 0.313 0.546 -2.485 0.931 -0.770 RESID 54 (I): -4.756 0.102 2.067 2.255 -2.219 0.011 RESID 55 (T): -4.849 0.338 0.414 -1.055 0.829 0.342 RESID 56 (V): -6.017 -0.292 -0.278 -0.661 1.705 -0.372 RESID 57 (N): -1.397 -0.068 -0.552 -0.882 -0.345 -0.199 RESID 58 (Q): 0.546 -0.300 0.425 1.339 -2.450 0.333 RESID 59 (D): -0.454 -0.174 0.798 0.389 -2.587 0.083 RESID 60 (V): 0.886 -0.247 1.213 0.780 -0.968 0.019 RESID 61 (I): -0.513 -0.043 -0.014 -0.575 -1.217 0.895 RESID 62 (F): -0.896 -0.214 -0.848 0.956 0.086 -0.043 RESID 63 (Q): 2.775 0.289 -0.713 -0.104 -0.091 -0.287 RESID 64 (T): 1.040 -0.101 -2.179 -0.502 -2.736 -0.148 RESID 65 (F): 2.111 -0.132 -0.535 -0.064 0.668 -0.237 RESID 66 (L): 2.100 -0.142 -0.685 ----- -1.049 -0.207 RESID 67 (F): 3.841 -0.850 ----- ----- -1.503 -0.575 RESID 68 (P): ----- -0.061 -1.222 -2.432 -0.101 ----- RESID 69 (L): 2.929 -0.173 ----- -0.817 -1.708 -0.043 RESID 70 (K): 4.502 ----- ----- -0.248 -3.604 0.270 RESID 71 (R): 4.481 ----- 2.758 0.507 ----- -0.528 RESID 72 (D): -0.667 0.212 0.120 -0.026 -0.447 -0.058 RESID 73 (F): 0.877 0.013 -0.056 1.107 1.019 -0.078 RESID 74 (E): 0.012 -0.022 0.604 0.995 -0.761 0.122 RESID 75 (K): -1.633 -0.004 -0.027 -0.119 0.139 0.285 RESID 76 (T): 1.053 0.021 -0.914 0.070 -0.177 -0.323 RESID 77 (V): 1.315 -0.135 -0.448 0.596 0.336 -0.090 RESID 78 (V): -0.910 0.053 0.327 0.884 0.444 -0.224 RESID 79 (A): -0.737 0.104 -2.641 0.187 0.052 -0.585 RESID 80 (A): -1.236 -0.700 1.369 -0.224 0.879 0.155 RESID 81 (L): 3.563 -0.157 0.457 1.128 0.936 1.206 RESID 82 (I): 1.026 0.245 1.197 -0.755 0.922 0.717 RESID 83 (Q): -0.389 0.258 1.339 0.405 0.653 0.504 RESID 84 (T): 3.323 -0.237 -0.444 0.929 -1.279 0.154 RESID 85 (E): 0.732 0.029 0.052 1.192 0.258 -0.004 RESID 86 (E): -1.237 0.036 0.203 0.795 0.543 -0.398 RESID 87 (A): -0.893 0.009 2.040 0.284 0.659 0.592 RESID 88 (L): 1.121 -0.082 1.271 1.379 -0.221 0.862 RESID 89 (N): 0.622 0.100 -0.259 -0.501 0.312 -0.509 RESID 90 (R): 1.055 -0.291 0.450 2.293 0.146 0.094 RESID 91 (R): -0.062 -0.018 -0.423 -0.491 -0.266 0.111 RESID 92 (Q): 5.135 -0.258 -0.134 0.675 -1.572 -0.155 RESID 93 (I): -1.978 0.204 0.241 -1.931 1.185 0.138 RESID 94 (N): 0.652 0.371 -1.163 -1.826 1.454 0.149 RESID 95 (Q): 1.110 0.175 -0.690 -1.239 0.389 0.377 RESID 96 (A): 2.674 -0.133 -1.452 -0.778 -0.265 0.403 RESID 97 (L): 2.234 0.215 -0.220 -1.275 0.969 -0.256 RESID 98 (L): 3.168 0.204 0.542 -0.326 0.287 0.415 RESID 99 (S): 2.490 0.485 1.050 -0.178 1.796 0.498 RESID 100 (T): -1.660 0.266 -1.351 -2.580 0.784 -0.385 RESID 101 (G): 1.887 ----- 0.008 0.792 ----- 0.118 RESID 102 (D): 2.138 0.500 1.210 -1.175 0.271 0.446 RESID 103 (L): 1.850 0.059 1.135 -0.844 0.179 0.150 RESID 104 (A): -4.224 -0.124 1.467 0.663 0.485 -0.332 RESID 105 (H): -1.288 -0.109 0.227 -1.028 -1.633 -0.034 RESID 106 (D): 1.447 -0.035 0.318 0.070 0.930 0.164 RESID 107 (E): -0.660 0.072 -0.231 -0.420 0.067 -0.284 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 103 Average Difference: -0.731 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 109 Average Difference: -0.005 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 101 Average Difference: -0.114 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 104 Average Difference: 0.001 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 100 Average Difference: -0.041 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 103 Average Difference: -0.105 +/- 0.475 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 119.377 0.036 RESID 2 (V): HA 4.132 4.132 4.280 -0.148 RESID 2 (V): C 175.957 175.957 175.352 0.605 RESID 2 (V): CA 62.517 62.517 61.717 0.800 RESID 2 (V): CB 32.676 32.676 33.968 -1.292 RESID 2 (V): H 8.453 8.453 8.222 0.231 RESID 3 (E): N 125.255 125.255 123.256 1.999 RESID 3 (E): HA 4.348 4.348 3.982 0.366 RESID 3 (E): C 176.154 176.154 175.023 1.131 RESID 3 (E): CA 56.469 56.469 56.530 -0.061 RESID 3 (E): CB 30.382 30.382 29.388 0.994 RESID 3 (E): H 8.587 8.587 8.612 -0.025 RESID 4 (V): N 121.132 121.132 119.429 1.703 RESID 4 (V): HA 4.121 4.121 4.154 -0.033 RESID 4 (V): C 175.762 175.762 176.969 -1.207 RESID 4 (V): CA 62.028 62.028 61.860 0.168 RESID 4 (V): CB 33.056 33.056 33.483 -0.427 RESID 4 (V): H 8.172 8.172 7.740 0.432 RESID 5 (E): N 125.223 125.223 126.415 -1.192 RESID 5 (E): HA 4.324 4.324 4.150 0.174 RESID 5 (E): C 176.006 176.006 175.789 0.217 RESID 5 (E): CA 56.389 56.389 56.817 -0.428 RESID 5 (E): CB 30.419 30.419 27.212 3.207 RESID 5 (E): H 8.472 8.472 8.809 -0.337 RESID 6 (V): N 123.435 123.435 121.333 2.102 RESID 6 (V): HA 4.436 4.436 3.937 0.499 RESID 6 (V): CA 59.746 59.746 64.944 -5.198 RESID 6 (V): CB 32.738 32.738 30.530 2.208 RESID 6 (V): H 8.288 8.288 8.151 0.137 RESID 7 (P): HA 4.436 4.436 4.598 -0.162 RESID 7 (P): C 177.461 177.461 176.450 1.011 RESID 7 (P): CA 63.345 63.345 62.325 1.020 RESID 7 (P): CB 32.304 32.304 32.797 -0.493 RESID 8 (G): N 108.925 108.925 106.375 2.550 RESID 8 (G): C 173.995 173.995 173.287 0.708 RESID 8 (G): CA 45.426 45.426 44.906 0.520 RESID 8 (G): H 8.334 8.334 8.201 0.133 RESID 9 (L): N 121.559 121.559 121.026 0.533 RESID 9 (L): HA 4.459 4.459 4.748 -0.289 RESID 9 (L): C 176.870 176.870 175.750 1.120 RESID 9 (L): CA 55.621 55.621 54.407 1.214 RESID 9 (L): CB 43.048 43.048 42.222 0.826 RESID 9 (L): H 8.150 8.150 8.447 -0.297 RESID 10 (L): N 122.690 122.690 122.532 0.158 RESID 10 (L): HA 5.161 5.161 4.404 0.757 RESID 10 (L): C 177.427 177.427 177.133 0.294 RESID 10 (L): CA 53.862 53.862 55.751 -1.889 RESID 10 (L): CB 43.648 43.648 41.865 1.782 RESID 10 (L): H 8.348 8.348 7.737 0.611 RESID 11 (T): N 124.118 124.118 119.020 5.098 RESID 11 (T): HA 4.295 4.295 4.425 -0.130 RESID 11 (T): C 172.853 172.853 173.882 -1.029 RESID 11 (T): CA 63.577 63.577 60.898 2.679 RESID 11 (T): CB 69.325 69.325 71.434 -2.109 RESID 11 (T): H 9.186 9.186 7.999 1.187 RESID 12 (D): N 127.226 127.226 125.419 1.807 RESID 12 (D): HA 4.297 4.297 3.764 0.533 RESID 12 (D): C 176.060 176.060 175.848 0.212 RESID 12 (D): CA 53.779 53.779 53.586 0.193 RESID 12 (D): CB 39.044 39.044 37.992 1.052 RESID 12 (D): H 8.880 8.880 8.398 0.482 RESID 13 (H): N 127.146 127.146 121.986 5.160 RESID 13 (H): HA 5.308 5.308 4.487 0.821 RESID 13 (H): C 175.365 175.365 173.863 1.502 RESID 13 (H): CA 53.158 53.158 55.517 -2.359 RESID 13 (H): CB 28.954 28.954 27.798 1.156 RESID 13 (H): H 8.867 8.867 7.916 0.951 RESID 14 (T): N 112.885 112.885 110.124 2.761 RESID 14 (T): HA 4.522 4.522 4.642 -0.120 RESID 14 (T): C 174.626 174.626 174.342 0.284 RESID 14 (T): CA 63.245 63.245 60.645 2.600 RESID 14 (T): CB 70.178 70.178 70.969 -0.791 RESID 14 (T): H 8.583 8.583 7.706 0.877 RESID 15 (V): N 113.207 113.207 120.110 -6.903 RESID 15 (V): HA 4.645 4.645 4.564 0.081 RESID 15 (V): C 175.216 175.216 174.476 0.740 RESID 15 (V): CA 62.263 62.263 61.279 0.984 RESID 15 (V): CB 35.380 35.380 32.773 2.607 RESID 15 (V): H 9.104 9.104 8.317 0.787 RESID 16 (S): N 122.970 122.970 115.047 7.923 RESID 16 (S): HA 4.196 4.196 4.706 -0.510 RESID 16 (S): C 174.515 174.515 175.723 -1.208 RESID 16 (S): CA 57.126 57.126 55.822 1.304 RESID 16 (S): CB 67.073 67.073 65.374 1.699 RESID 16 (S): H 9.340 9.340 7.687 1.653 RESID 17 (S): N 116.643 116.643 122.248 -5.605 RESID 17 (S): HA 4.157 4.157 4.303 -0.146 RESID 17 (S): C 176.576 176.576 175.731 0.845 RESID 17 (S): CA 62.451 62.451 61.538 0.913 RESID 17 (S): CB 62.539 62.539 63.032 -0.493 RESID 17 (S): H 8.926 8.926 8.917 0.009 RESID 18 (I): N 120.198 120.198 114.580 5.618 RESID 18 (I): HA 4.071 4.071 4.359 -0.288 RESID 18 (I): C 177.925 177.925 177.602 0.323 RESID 18 (I): CA 64.381 64.381 62.605 1.776 RESID 18 (I): CB 37.580 37.580 38.240 -0.660 RESID 18 (I): H 7.848 7.848 7.561 0.287 RESID 19 (G): N 111.905 111.905 108.903 3.002 RESID 19 (G): C 176.153 176.153 175.867 0.286 RESID 19 (G): CA 46.840 46.840 47.332 -0.492 RESID 19 (G): H 7.921 7.921 8.178 -0.257 RESID 20 (H): N 120.808 120.808 121.211 -0.403 RESID 20 (H): HA 4.762 4.762 4.585 0.177 RESID 20 (H): C 178.606 178.606 177.134 1.472 RESID 20 (H): CA 57.858 57.858 59.392 -1.534 RESID 20 (H): CB 27.715 27.715 30.236 -2.521 RESID 20 (H): H 8.842 8.842 8.588 0.254 RESID 21 (D): N 121.572 121.572 119.636 1.936 RESID 21 (D): HA 4.534 4.534 4.460 0.074 RESID 21 (D): C 179.630 179.630 178.598 1.032 RESID 21 (D): CA 57.505 57.505 57.083 0.422 RESID 21 (D): CB 39.765 39.765 40.317 -0.552 RESID 21 (D): H 8.592 8.592 7.715 0.877 RESID 22 (F): N 123.889 123.889 122.607 1.282 RESID 22 (F): HA 4.095 4.095 4.106 -0.011 RESID 22 (F): C 175.647 175.647 176.686 -1.039 RESID 22 (F): CA 62.928 62.928 62.167 0.761 RESID 22 (F): CB 39.147 39.147 39.332 -0.185 RESID 22 (F): H 8.790 8.790 8.966 -0.176 RESID 23 (Y): N 119.855 119.855 120.105 -0.250 RESID 23 (Y): HA 3.781 3.781 3.963 -0.182 RESID 23 (Y): C 177.585 177.585 177.323 0.262 RESID 23 (Y): CA 62.973 62.973 62.927 0.046 RESID 23 (Y): CB 38.379 38.379 38.486 -0.107 RESID 23 (Y): H 9.008 9.008 7.954 1.054 RESID 24 (R): N 120.673 120.673 118.372 2.301 RESID 24 (R): HA 3.718 3.718 3.817 -0.099 RESID 24 (R): C 177.149 177.149 178.709 -1.560 RESID 24 (R): CA 59.360 59.360 59.161 0.199 RESID 24 (R): CB 30.434 30.434 30.252 0.183 RESID 24 (R): H 8.576 8.576 7.598 0.978 RESID 25 (A): N 120.718 120.718 122.727 -2.009 RESID 25 (A): HA 4.111 4.111 4.098 0.013 RESID 25 (A): C 179.502 179.502 179.059 0.443 RESID 25 (A): CA 54.810 54.810 54.813 -0.003 RESID 25 (A): CB 19.390 19.390 18.568 0.822 RESID 25 (A): H 8.080 8.080 8.393 -0.313 RESID 26 (F): N 118.193 118.193 119.167 -0.974 RESID 26 (F): HA 3.498 3.498 3.825 -0.327 RESID 26 (F): C 177.120 177.120 176.827 0.293 RESID 26 (F): CA 61.297 61.297 61.140 0.157 RESID 26 (F): CB 39.907 39.907 39.215 0.692 RESID 26 (F): H 8.467 8.467 8.219 0.248 RESID 27 (S): N 112.572 112.572 113.854 -1.282 RESID 27 (S): HA 3.845 3.845 4.239 -0.394 RESID 27 (S): C 176.828 176.828 176.439 0.389 RESID 27 (S): CA 61.656 61.656 61.023 0.633 RESID 27 (S): CB 62.952 62.952 62.832 0.120 RESID 27 (S): H 8.477 8.477 8.018 0.459 RESID 28 (D): N 119.022 119.022 121.536 -2.514 RESID 28 (D): HA 4.424 4.424 4.491 -0.067 RESID 28 (D): C 177.325 177.325 177.342 -0.017 RESID 28 (D): CA 56.657 56.657 56.401 0.256 RESID 28 (D): CB 41.274 41.274 40.944 0.330 RESID 28 (D): H 8.019 8.019 8.060 -0.041 RESID 29 (K): N 115.330 115.330 115.656 -0.326 RESID 29 (K): HA 4.359 4.359 4.372 -0.013 RESID 29 (K): C 175.910 175.910 176.353 -0.443 RESID 29 (K): CA 55.164 55.164 55.322 -0.158 RESID 29 (K): CB 35.310 35.310 32.665 2.645 RESID 29 (K): H 6.910 6.910 7.532 -0.622 RESID 30 (W): N 122.847 122.847 123.624 -0.777 RESID 30 (W): HA 4.177 4.177 4.094 0.083 RESID 30 (W): C 175.188 175.188 175.097 0.091 RESID 30 (W): CA 58.041 58.041 58.786 -0.745 RESID 30 (W): CB 29.920 29.920 29.595 0.325 RESID 30 (W): H 7.638 7.638 7.579 0.059 RESID 31 (E): N 128.182 128.182 126.058 2.124 RESID 31 (E): HA 4.159 4.159 3.943 0.216 RESID 31 (E): C 173.960 173.960 173.374 0.586 RESID 31 (E): CA 55.114 55.114 55.499 -0.385 RESID 31 (E): CB 31.083 31.083 31.124 -0.041 RESID 31 (E): H 7.426 7.426 7.355 0.071 RESID 32 (S): N 115.672 115.672 117.155 -1.483 RESID 32 (S): HA 4.100 4.100 4.624 -0.524 RESID 32 (S): C 173.864 173.864 173.509 0.355 RESID 32 (S): CA 57.344 57.344 57.653 -0.309 RESID 32 (S): CB 64.220 64.220 65.190 -0.970 RESID 32 (S): H 7.276 7.276 7.974 -0.698 RESID 33 (D): N 123.759 123.759 121.800 1.959 RESID 33 (D): HA 4.623 4.623 4.656 -0.033 RESID 33 (D): C 176.175 176.175 176.357 -0.182 RESID 33 (D): CA 54.129 54.129 54.767 -0.638 RESID 33 (D): CB 40.610 40.610 41.208 -0.598 RESID 33 (D): H 8.429 8.429 8.654 -0.225 RESID 34 (Y): N 122.283 122.283 118.454 3.829 RESID 34 (Y): HA 4.574 4.574 4.661 -0.087 RESID 34 (Y): C 177.025 177.025 176.350 0.675 RESID 34 (Y): CA 58.817 58.817 57.360 1.457 RESID 34 (Y): CB 39.134 39.134 39.452 -0.318 RESID 34 (Y): H 8.649 8.649 7.727 0.922 RESID 35 (T): N 116.852 116.852 112.946 3.906 RESID 35 (T): HA 4.311 4.311 4.115 0.196 RESID 35 (T): C 174.704 174.704 174.344 0.360 RESID 35 (T): CA 61.364 61.364 62.792 -1.428 RESID 35 (T): CB 69.454 69.454 68.782 0.672 RESID 35 (T): H 8.067 8.067 8.491 -0.424 RESID 36 (G): N 107.698 107.698 107.507 0.191 RESID 36 (G): C 171.455 171.455 174.224 -2.769 RESID 36 (G): CA 44.518 44.518 45.081 -0.563 RESID 36 (G): H 5.732 5.732 6.609 -0.877 RESID 37 (N): N 117.424 117.424 118.930 -1.506 RESID 37 (N): HA 4.985 4.985 4.711 0.274 RESID 37 (N): C 175.393 175.393 173.681 1.712 RESID 37 (N): CA 53.833 53.833 53.291 0.542 RESID 37 (N): CB 40.513 40.513 37.228 3.285 RESID 37 (N): H 8.346 8.346 8.516 -0.170 RESID 38 (L): N 126.809 126.809 118.483 8.326 RESID 38 (L): HA 4.998 4.998 5.632 -0.634 RESID 38 (L): C 175.770 175.770 175.334 0.436 RESID 38 (L): CA 55.014 55.014 52.842 2.172 RESID 38 (L): CB 45.066 45.066 45.559 -0.493 RESID 38 (L): H 8.469 8.469 7.791 0.678 RESID 39 (T): N 119.369 119.369 114.239 5.130 RESID 39 (T): HA 4.799 4.799 4.918 -0.119 RESID 39 (T): C 172.224 172.224 172.693 -0.469 RESID 39 (T): CA 61.958 61.958 60.529 1.429 RESID 39 (T): CB 70.327 70.327 72.124 -1.797 RESID 39 (T): H 8.849 8.849 8.901 -0.052 RESID 40 (I): N 125.490 125.490 123.861 1.629 RESID 40 (I): HA 4.520 4.520 4.352 0.168 RESID 40 (I): C 173.125 173.125 173.727 -0.602 RESID 40 (I): CA 61.181 61.181 60.374 0.806 RESID 40 (I): CB 37.450 37.450 40.113 -2.663 RESID 40 (I): H 8.562 8.562 7.935 0.627 RESID 41 (N): N 124.656 124.656 124.099 0.557 RESID 41 (N): HA 4.900 4.900 5.693 -0.793 RESID 41 (N): C 173.445 173.445 174.036 -0.591 RESID 41 (N): CA 52.079 52.079 51.573 0.506 RESID 41 (N): CB 42.116 42.116 42.374 -0.258 RESID 41 (N): H 9.173 9.173 8.795 0.378 RESID 42 (E): N 120.095 120.095 121.278 -1.183 RESID 42 (E): HA 5.385 5.385 5.320 0.065 RESID 42 (E): C 173.971 173.971 175.367 -1.396 RESID 42 (E): CA 54.130 54.130 54.721 -0.591 RESID 42 (E): CB 35.457 35.457 33.266 2.192 RESID 42 (E): H 7.741 7.741 8.230 -0.489 RESID 43 (R): N 127.178 127.178 121.601 5.577 RESID 43 (R): HA 5.033 5.033 4.782 0.251 RESID 43 (R): CA 52.695 52.695 52.264 0.431 RESID 43 (R): CB 32.488 32.488 32.025 0.463 RESID 43 (R): H 9.039 9.039 8.727 0.312 RESID 44 (P): HA 4.727 4.727 4.614 0.113 RESID 44 (P): C 176.335 176.335 176.126 0.209 RESID 44 (P): CA 63.342 63.342 62.812 0.530 RESID 44 (P): CB 32.674 32.674 32.189 0.485 RESID 45 (S): N 117.089 117.089 122.666 -5.577 RESID 45 (S): HA 4.837 4.837 4.732 0.105 RESID 45 (S): C 174.334 174.334 174.545 -0.211 RESID 45 (S): CA 56.688 56.688 57.533 -0.846 RESID 45 (S): CB 64.628 64.628 64.535 0.093 RESID 45 (S): H 8.497 8.497 8.931 -0.434 RESID 46 (A): N 126.901 126.901 127.863 -0.962 RESID 46 (A): HA 4.222 4.222 4.067 0.155 RESID 46 (A): C 178.171 178.171 178.524 -0.353 RESID 46 (A): CA 54.088 54.088 54.227 -0.139 RESID 46 (A): CB 18.592 18.592 18.965 -0.374 RESID 46 (A): H 8.780 8.780 8.720 0.060 RESID 47 (R): N 117.860 117.860 117.204 0.656 RESID 47 (R): HA 4.410 4.410 4.156 0.254 RESID 47 (R): C 175.674 175.674 176.562 -0.888 RESID 47 (R): CA 56.252 56.252 58.115 -1.863 RESID 47 (R): CB 30.586 30.586 29.641 0.945 RESID 47 (R): H 8.381 8.381 8.042 0.339 RESID 48 (A): N 121.099 121.099 117.452 3.647 RESID 48 (A): HA 4.419 4.419 4.630 -0.211 RESID 48 (A): C 176.874 176.874 175.997 0.877 RESID 48 (A): CA 53.268 53.268 52.257 1.011 RESID 48 (A): CB 19.781 19.781 21.663 -1.882 RESID 48 (A): H 8.012 8.012 8.184 -0.172 RESID 49 (G): N 106.126 106.126 107.313 -1.187 RESID 49 (G): C 172.803 172.803 172.101 0.702 RESID 49 (G): CA 44.490 44.490 46.148 -1.658 RESID 49 (G): H 7.946 7.946 8.584 -0.638 RESID 50 (S): N 113.972 113.972 116.168 -2.196 RESID 50 (S): HA 4.736 4.736 5.159 -0.423 RESID 50 (S): C 171.367 171.367 172.609 -1.242 RESID 50 (S): CA 57.165 57.165 56.198 0.967 RESID 50 (S): CB 66.797 66.797 66.265 0.532 RESID 50 (S): H 7.631 7.631 8.157 -0.526 RESID 51 (W): N 121.787 121.787 123.394 -1.607 RESID 51 (W): HA 4.856 4.856 4.203 0.653 RESID 51 (W): C 176.055 176.055 175.795 0.260 RESID 51 (W): CA 56.793 56.793 57.253 -0.460 RESID 51 (W): CB 30.534 30.534 30.517 0.017 RESID 51 (W): H 8.588 8.588 8.609 -0.021 RESID 52 (I): N 126.898 126.898 124.826 2.072 RESID 52 (I): HA 5.071 5.071 4.814 0.257 RESID 52 (I): C 175.754 175.754 175.122 0.632 RESID 52 (I): CA 56.733 56.733 58.534 -1.801 RESID 52 (I): CB 38.355 38.355 38.234 0.121 RESID 52 (I): H 8.963 8.963 9.077 -0.114 RESID 53 (T): N 116.271 116.271 123.683 -7.412 RESID 53 (T): HA 5.095 5.095 4.778 0.317 RESID 53 (T): C 173.382 173.382 172.850 0.532 RESID 53 (T): CA 59.290 59.290 61.770 -2.480 RESID 53 (T): CB 71.819 71.819 70.864 0.955 RESID 53 (T): H 8.371 8.371 9.138 -0.767 RESID 54 (I): N 124.947 124.947 129.720 -4.773 RESID 54 (I): HA 5.183 5.183 5.070 0.113 RESID 54 (I): C 175.952 175.952 173.895 2.057 RESID 54 (I): CA 60.594 60.594 58.357 2.237 RESID 54 (I): CB 38.617 38.617 40.790 -2.173 RESID 54 (I): H 9.056 9.056 9.033 0.023 RESID 55 (T): N 118.298 118.298 123.095 -4.797 RESID 55 (T): HA 5.458 5.458 5.116 0.342 RESID 55 (T): C 173.980 173.980 173.550 0.430 RESID 55 (T): CA 58.717 58.717 59.766 -1.048 RESID 55 (T): CB 71.839 71.839 71.057 0.782 RESID 55 (T): H 9.250 9.250 8.901 0.349 RESID 56 (V): N 120.047 120.047 125.951 -5.904 RESID 56 (V): HA 4.420 4.420 4.708 -0.288 RESID 56 (V): C 176.226 176.226 176.515 -0.289 RESID 56 (V): CA 61.041 61.041 61.669 -0.628 RESID 56 (V): CB 33.761 33.761 32.022 1.739 RESID 56 (V): H 8.435 8.435 8.804 -0.369 RESID 57 (N): N 125.479 125.479 126.834 -1.355 RESID 57 (N): HA 4.195 4.195 4.260 -0.065 RESID 57 (N): C 175.026 175.026 175.569 -0.543 RESID 57 (N): CA 55.696 55.696 56.569 -0.873 RESID 57 (N): CB 36.999 36.999 37.340 -0.341 RESID 57 (N): H 9.199 9.199 9.363 -0.164 RESID 58 (Q): N 116.897 116.897 116.276 0.621 RESID 58 (Q): HA 4.186 4.186 4.482 -0.296 RESID 58 (Q): C 175.237 175.237 174.775 0.462 RESID 58 (Q): CA 56.839 56.839 55.491 1.348 RESID 58 (Q): CB 28.583 28.583 31.059 -2.476 RESID 58 (Q): H 8.576 8.576 8.246 0.330 RESID 59 (D): N 122.465 122.465 122.829 -0.364 RESID 59 (D): HA 4.716 4.716 4.891 -0.175 RESID 59 (D): C 175.302 175.302 174.490 0.812 RESID 59 (D): CA 54.133 54.133 53.720 0.413 RESID 59 (D): CB 41.453 41.453 44.109 -2.656 RESID 59 (D): H 8.343 8.343 8.239 0.104 RESID 60 (V): N 124.577 124.577 123.556 1.021 RESID 60 (V): HA 3.877 3.877 4.138 -0.261 RESID 60 (V): C 176.802 176.802 175.539 1.263 RESID 60 (V): CA 63.781 63.781 62.953 0.828 RESID 60 (V): CB 31.734 31.734 32.733 -0.999 RESID 60 (V): H 8.754 8.754 8.735 0.019 RESID 61 (I): N 123.852 123.852 124.458 -0.606 RESID 61 (I): HA 4.519 4.519 4.567 -0.048 RESID 61 (I): C 175.073 175.073 175.150 -0.077 RESID 61 (I): CA 60.599 60.599 61.238 -0.639 RESID 61 (I): CB 38.970 38.970 40.198 -1.228 RESID 61 (I): H 8.984 8.984 8.079 0.905 RESID 62 (F): N 119.927 119.927 121.030 -1.103 RESID 62 (F): HA 4.646 4.646 4.868 -0.222 RESID 62 (F): C 171.958 171.958 172.758 -0.800 RESID 62 (F): CA 58.371 58.371 57.111 1.260 RESID 62 (F): CB 42.810 42.810 42.774 0.036 RESID 62 (F): H 7.557 7.557 7.605 -0.048 RESID 63 (Q): N 125.524 125.524 122.687 2.837 RESID 63 (Q): HA 5.109 5.109 4.794 0.315 RESID 63 (Q): C 172.837 172.837 173.547 -0.710 RESID 63 (Q): CA 53.762 53.762 53.893 -0.131 RESID 63 (Q): CB 32.680 32.680 32.780 -0.100 RESID 63 (Q): H 7.389 7.389 7.694 -0.305 RESID 64 (T): N 115.981 115.981 114.180 1.801 RESID 64 (T): HA 4.428 4.428 4.501 -0.073 RESID 64 (T): C 169.980 169.980 171.847 -1.867 RESID 64 (T): CA 60.555 60.555 60.856 -0.301 RESID 64 (T): CB 69.083 69.083 71.011 -1.928 RESID 64 (T): H 8.588 8.588 8.647 -0.059 RESID 65 (F): N 125.997 125.997 123.403 2.594 RESID 65 (F): HA 4.414 4.414 4.555 -0.141 RESID 65 (F): C 173.940 173.940 174.199 -0.259 RESID 65 (F): CA 57.250 57.250 56.712 0.538 RESID 65 (F): CB 40.713 40.713 39.980 0.733 RESID 65 (F): H 8.054 8.054 8.182 -0.128 RESID 66 (L): N 127.935 127.935 125.888 2.047 RESID 66 (L): HA 4.452 4.452 4.386 0.066 RESID 66 (L): C 174.502 174.502 174.915 -0.413 RESID 66 (L): CB 43.609 43.609 44.393 -0.784 RESID 66 (L): H 8.383 8.383 8.562 -0.179 RESID 67 (F): N 123.162 123.162 119.744 3.418 RESID 67 (F): HA 4.624 4.624 5.429 -0.805 RESID 67 (F): CB 39.127 39.127 40.663 -1.536 RESID 67 (F): H 8.285 8.285 8.995 -0.710 RESID 68 (P): HA 4.447 4.447 4.504 -0.057 RESID 68 (P): C 175.918 175.918 177.148 -1.230 RESID 68 (P): CA 61.623 61.623 64.042 -2.419 RESID 68 (P): CB 32.221 32.221 32.311 -0.090 RESID 69 (L): N 121.360 121.360 118.711 2.649 RESID 69 (L): HA 4.194 4.194 4.480 -0.286 RESID 69 (L): CA 55.251 55.251 55.186 0.065 RESID 69 (L): CB 40.677 40.677 42.092 -1.415 RESID 69 (L): H 8.300 8.300 8.217 0.083 RESID 70 (K): N 123.012 123.012 119.677 3.335 RESID 70 (K): CA 55.700 55.700 55.918 -0.218 RESID 70 (K): CB 29.720 29.720 33.695 -3.975 RESID 70 (K): H 8.156 8.156 7.608 0.548 RESID 71 (R): N 125.250 125.250 123.543 1.707 RESID 71 (R): C 179.581 179.581 176.198 3.383 RESID 71 (R): CA 57.218 57.218 57.017 0.201 RESID 71 (R): H 8.279 8.279 8.918 -0.639 RESID 72 (D): N 119.355 119.355 119.566 -0.211 RESID 72 (D): HA 4.746 4.746 4.606 0.140 RESID 72 (D): C 177.124 177.124 176.962 0.162 RESID 72 (D): CA 55.673 55.673 53.940 1.733 RESID 72 (D): CB 40.047 40.047 40.101 -0.054 RESID 72 (D): H 8.182 8.182 8.187 -0.005 RESID 73 (F): N 122.846 122.846 121.737 1.109 RESID 73 (F): HA 4.130 4.130 4.095 0.035 RESID 73 (F): C 176.729 176.729 176.794 -0.065 RESID 73 (F): CA 63.022 63.022 62.551 0.471 RESID 73 (F): CB 40.204 40.204 39.412 0.792 RESID 73 (F): H 8.197 8.197 7.945 0.252 RESID 74 (E): N 118.652 118.652 118.523 0.129 RESID 74 (E): HA 3.844 3.844 3.899 -0.055 RESID 74 (E): C 179.310 179.310 178.669 0.641 RESID 74 (E): CA 60.651 60.651 59.739 0.912 RESID 74 (E): CB 28.649 28.649 29.363 -0.713 RESID 74 (E): H 9.098 9.098 9.149 -0.051 RESID 75 (K): N 117.836 117.836 119.270 -1.434 RESID 75 (K): HA 4.079 4.079 4.121 -0.042 RESID 75 (K): C 179.312 179.312 179.286 0.026 RESID 75 (K): CA 59.280 59.280 59.296 -0.016 RESID 75 (K): CB 32.343 32.343 32.230 0.113 RESID 75 (K): H 8.078 8.078 7.708 0.370 RESID 76 (T): N 118.581 118.581 117.883 0.698 RESID 76 (T): HA 4.168 4.168 4.110 0.058 RESID 76 (T): C 175.873 175.873 176.748 -0.875 RESID 76 (T): CA 67.009 67.009 67.012 -0.003 RESID 76 (T): CB 68.404 68.404 68.517 -0.114 RESID 76 (T): H 8.031 8.031 8.379 -0.348 RESID 77 (V): N 122.994 122.994 121.521 1.473 RESID 77 (V): HA 3.392 3.392 3.524 -0.132 RESID 77 (V): C 177.137 177.137 177.591 -0.454 RESID 77 (V): CA 67.455 67.455 66.864 0.591 RESID 77 (V): CB 31.573 31.573 31.239 0.334 RESID 77 (V): H 7.999 7.999 8.087 -0.088 RESID 78 (V): N 117.994 117.994 118.884 -0.890 RESID 78 (V): HA 3.548 3.548 3.495 0.053 RESID 78 (V): C 177.830 177.830 177.532 0.298 RESID 78 (V): CA 67.274 67.274 66.387 0.887 RESID 78 (V): CB 31.743 31.743 31.296 0.447 RESID 78 (V): H 7.745 7.745 7.918 -0.173 RESID 79 (A): N 120.460 120.460 121.224 -0.764 RESID 79 (A): HA 4.180 4.180 4.073 0.107 RESID 79 (A): C 176.512 176.512 179.147 -2.635 RESID 79 (A): CA 55.101 55.101 54.905 0.196 RESID 79 (A): CB 18.170 18.170 18.117 0.052 RESID 79 (A): H 7.844 7.844 8.458 -0.614 RESID 80 (A): N 119.351 119.351 120.549 -1.198 RESID 80 (A): HA 2.996 2.996 3.735 -0.739 RESID 80 (A): C 180.805 180.805 179.427 1.378 RESID 80 (A): CA 54.657 54.657 54.880 -0.223 RESID 80 (A): CB 19.358 19.358 18.490 0.868 RESID 80 (A): H 8.178 8.178 8.080 0.098 RESID 81 (L): N 123.041 123.041 119.471 3.570 RESID 81 (L): HA 3.864 3.864 4.015 -0.151 RESID 81 (L): C 179.526 179.526 179.052 0.474 RESID 81 (L): CA 58.885 58.885 57.751 1.134 RESID 81 (L): CB 42.551 42.551 41.603 0.948 RESID 81 (L): H 8.469 8.469 7.267 1.202 RESID 82 (I): N 119.350 119.350 118.665 0.685 RESID 82 (I): HA 3.827 3.827 3.632 0.195 RESID 82 (I): C 179.375 179.375 178.114 1.261 RESID 82 (I): CA 64.579 64.579 65.308 -0.729 RESID 82 (I): CB 38.614 38.614 37.637 0.977 RESID 82 (I): H 7.988 7.988 7.314 0.674 RESID 83 (Q): N 118.033 118.033 118.355 -0.322 RESID 83 (Q): HA 4.193 4.193 3.915 0.278 RESID 83 (Q): C 179.932 179.932 178.603 1.329 RESID 83 (Q): CA 59.163 59.163 58.747 0.416 RESID 83 (Q): CB 28.694 28.694 27.993 0.701 RESID 83 (Q): H 8.665 8.665 8.151 0.514 RESID 84 (T): N 118.583 118.583 115.125 3.458 RESID 84 (T): HA 3.813 3.813 4.042 -0.229 RESID 84 (T): C 175.824 175.824 176.229 -0.405 RESID 84 (T): CA 68.515 68.515 67.556 0.959 RESID 84 (T): CB 67.514 67.514 68.808 -1.294 RESID 84 (T): H 8.355 8.355 8.157 0.198 RESID 85 (E): N 121.547 121.547 120.538 1.009 RESID 85 (E): HA 4.173 4.173 4.068 0.105 RESID 85 (E): C 178.637 178.637 178.462 0.175 RESID 85 (E): CA 60.376 60.376 59.149 1.227 RESID 85 (E): CB 29.212 29.212 28.817 0.395 RESID 85 (E): H 7.846 7.846 7.846 -0.000 RESID 86 (E): N 118.203 118.203 119.353 -1.150 RESID 86 (E): HA 4.104 4.104 4.002 0.102 RESID 86 (E): C 179.080 179.080 178.797 0.283 RESID 86 (E): CA 59.684 59.684 59.028 0.656 RESID 86 (E): CB 29.558 29.558 29.095 0.463 RESID 86 (E): H 8.154 8.154 8.491 -0.337 RESID 87 (A): N 121.242 121.242 121.316 -0.074 RESID 87 (A): HA 4.176 4.176 4.132 0.044 RESID 87 (A): C 181.299 181.299 179.482 1.817 RESID 87 (A): CA 55.216 55.216 54.759 0.457 RESID 87 (A): CB 19.233 19.233 18.642 0.591 RESID 87 (A): H 8.181 8.181 7.450 0.731 RESID 88 (L): N 119.086 119.086 117.797 1.289 RESID 88 (L): HA 3.997 3.997 4.057 -0.060 RESID 88 (L): C 179.526 179.526 178.508 1.018 RESID 88 (L): CA 57.548 57.548 56.238 1.310 RESID 88 (L): CB 41.244 41.244 41.362 -0.118 RESID 88 (L): H 8.379 8.379 7.483 0.896 RESID 89 (N): N 119.429 119.429 118.127 1.302 RESID 89 (N): HA 4.567 4.567 4.336 0.231 RESID 89 (N): C 177.117 177.117 176.220 0.897 RESID 89 (N): CA 56.004 56.004 56.928 -0.923 RESID 89 (N): CB 38.349 38.349 38.496 -0.147 RESID 89 (N): H 8.271 8.271 8.593 -0.322 RESID 90 (R): N 118.735 118.735 116.919 1.816 RESID 90 (R): HA 4.153 4.153 4.249 -0.096 RESID 90 (R): C 177.836 177.836 177.373 0.463 RESID 90 (R): CA 58.574 58.574 56.718 1.856 RESID 90 (R): CB 30.230 30.230 30.579 -0.349 RESID 90 (R): H 8.010 8.010 7.586 0.424 RESID 91 (R): N 118.976 118.976 118.727 0.249 RESID 91 (R): HA 4.209 4.209 4.223 -0.014 RESID 91 (R): C 177.455 177.455 177.839 -0.384 RESID 91 (R): CA 58.026 58.026 58.597 -0.571 RESID 91 (R): CB 30.787 30.787 31.219 -0.432 RESID 91 (R): H 7.833 7.833 7.685 0.148 RESID 92 (Q): N 118.834 118.834 115.267 3.567 RESID 92 (Q): HA 4.257 4.257 4.475 -0.218 RESID 92 (Q): C 177.362 177.362 177.928 -0.566 RESID 92 (Q): CA 57.488 57.488 56.670 0.818 RESID 92 (Q): CB 29.132 29.132 30.596 -1.464 RESID 92 (Q): H 7.988 7.988 8.060 -0.072 RESID 93 (I): N 120.499 120.499 122.126 -1.627 RESID 93 (I): HA 4.016 4.016 3.749 0.267 RESID 93 (I): C 177.002 177.002 176.665 0.337 RESID 93 (I): CA 62.861 62.861 64.745 -1.884 RESID 93 (I): CB 38.568 38.568 37.326 1.242 RESID 93 (I): H 7.976 7.976 7.892 0.084 RESID 94 (N): N 120.172 120.172 119.185 0.987 RESID 94 (N): HA 4.639 4.639 4.021 0.618 RESID 94 (N): C 176.336 176.336 177.459 -1.123 RESID 94 (N): CA 54.317 54.317 56.824 -2.507 RESID 94 (N): CB 38.600 38.600 38.404 0.195 RESID 94 (N): H 8.272 8.272 8.249 0.023 RESID 95 (Q): N 120.288 120.288 118.079 2.209 RESID 95 (Q): HA 4.180 4.180 4.095 0.085 RESID 95 (Q): C 176.701 176.701 177.998 -1.297 RESID 95 (Q): CA 57.179 57.179 58.653 -1.474 RESID 95 (Q): CB 28.996 28.996 28.683 0.313 RESID 95 (Q): H 8.303 8.303 7.665 0.638 RESID 96 (A): N 123.219 123.219 121.776 1.443 RESID 96 (A): HA 4.261 4.261 4.225 0.036 RESID 96 (A): C 178.429 178.429 179.236 -0.807 RESID 96 (A): CA 53.432 53.432 54.534 -1.102 RESID 96 (A): CB 18.773 18.773 18.439 0.334 RESID 96 (A): H 8.112 8.112 7.433 0.679 RESID 97 (L): N 119.452 119.452 114.669 4.783 RESID 97 (L): HA 4.301 4.301 4.287 0.014 RESID 97 (L): C 177.834 177.834 178.303 -0.469 RESID 97 (L): CA 55.746 55.746 56.764 -1.018 RESID 97 (L): CB 42.290 42.290 41.878 0.412 RESID 97 (L): H 7.932 7.932 7.994 -0.062 RESID 98 (L): N 121.124 121.124 118.879 2.245 RESID 98 (L): HA 4.377 4.377 4.346 0.031 RESID 98 (L): C 177.729 177.729 177.101 0.628 RESID 98 (L): CA 55.426 55.426 56.474 -1.048 RESID 98 (L): CB 42.406 42.406 42.351 0.055 RESID 98 (L): H 7.947 7.947 7.890 0.057 RESID 99 (S): N 115.913 115.913 111.260 4.653 RESID 99 (S): HA 4.525 4.525 4.096 0.429 RESID 99 (S): C 174.980 174.980 175.227 -0.247 RESID 99 (S): CA 58.478 58.478 58.941 -0.463 RESID 99 (S): CB 63.839 63.839 62.041 1.798 RESID 99 (S): H 8.238 8.238 7.796 0.442 RESID 100 (T): N 114.610 114.610 115.736 -1.126 RESID 100 (T): HA 4.361 4.361 4.131 0.230 RESID 100 (T): C 175.368 175.368 175.715 -0.347 RESID 100 (T): CA 62.195 62.195 65.358 -3.163 RESID 100 (T): CB 69.794 69.794 68.821 0.973 RESID 100 (T): H 8.140 8.140 8.536 -0.396 RESID 101 (G): N 110.650 110.650 107.615 3.035 RESID 101 (G): C 173.935 173.935 173.696 0.239 RESID 101 (G): CA 45.493 45.493 44.956 0.537 RESID 101 (G): H 8.353 8.353 8.044 0.309 RESID 102 (D): N 120.512 120.512 119.326 1.186 RESID 102 (D): HA 4.603 4.603 4.712 -0.109 RESID 102 (D): C 176.419 176.419 175.466 0.953 RESID 102 (D): CA 54.291 54.291 53.066 1.225 RESID 102 (D): CB 41.277 41.277 44.090 -2.813 RESID 102 (D): H 8.204 8.204 7.790 0.414 RESID 103 (L): N 122.331 122.331 121.048 1.283 RESID 103 (L): HA 4.258 4.258 4.233 0.025 RESID 103 (L): C 177.394 177.394 175.644 1.750 RESID 103 (L): CA 55.528 55.528 56.464 -0.936 RESID 103 (L): CB 42.228 42.228 42.197 0.031 RESID 103 (L): H 8.170 8.170 8.197 -0.027 RESID 104 (A): N 123.139 123.139 126.450 -3.311 RESID 104 (A): HA 4.200 4.200 4.445 -0.245 RESID 104 (A): C 177.730 177.730 175.686 2.044 RESID 104 (A): CA 52.774 52.774 51.843 0.931 RESID 104 (A): CB 19.005 19.005 19.602 -0.598 RESID 104 (A): H 8.150 8.150 8.224 -0.074 RESID 105 (H): N 117.105 117.105 120.548 -3.443 RESID 105 (H): HA 4.641 4.641 4.656 -0.015 RESID 105 (H): C 174.414 174.414 174.159 0.255 RESID 105 (H): CA 55.520 55.520 56.997 -1.477 RESID 105 (H): CB 29.278 29.278 31.417 -2.139 RESID 105 (H): H 8.239 8.239 8.877 -0.638 RESID 106 (D): N 121.315 121.315 120.588 0.727 RESID 106 (D): HA 4.603 4.603 4.564 0.039 RESID 106 (D): C 176.370 176.370 176.008 0.362 RESID 106 (D): CA 54.319 54.319 54.072 0.247 RESID 106 (D): CB 41.414 41.414 40.829 0.585 RESID 106 (D): H 8.298 8.298 8.116 0.182 RESID 107 (E): N 121.228 121.228 119.296 1.932 RESID 107 (E): HA 4.108 4.108 4.308 -0.200 RESID 107 (E): C 176.248 176.248 176.709 -0.461 RESID 107 (E): CA 57.192 57.192 57.364 -0.172 RESID 107 (E): CB 30.095 30.095 30.182 -0.087 RESID 107 (E): H 8.536 8.536 8.656 -0.120 N HA C CA CB H RESID 3 (E): 1.999 0.366 1.131 -0.061 0.994 -0.025 RESID 4 (V): 1.703 -0.033 -1.207 0.168 -0.427 0.432 RESID 5 (E): -1.192 0.174 0.217 -0.428 3.207 -0.337 RESID 6 (V): 2.102 0.499 ----- -5.198 2.208 0.137 RESID 7 (P): ----- -0.162 1.011 1.020 -0.493 ----- RESID 8 (G): 2.550 ----- 0.708 0.520 ----- 0.133 RESID 9 (L): 0.533 -0.289 1.120 1.214 0.826 -0.297 RESID 10 (L): 0.158 0.757 0.294 -1.889 1.782 0.611 RESID 11 (T): 5.098 -0.130 -1.029 2.679 -2.109 1.187 RESID 12 (D): 1.807 0.533 0.212 0.193 1.052 0.482 RESID 13 (H): 5.160 0.821 1.502 -2.359 1.156 0.951 RESID 14 (T): 2.761 -0.120 0.284 2.600 -0.791 0.877 RESID 15 (V): -6.903 0.081 0.740 0.984 2.607 0.787 RESID 16 (S): 7.923 -0.510 -1.208 1.304 1.699 1.653 RESID 17 (S): -5.605 -0.146 0.845 0.913 -0.493 0.009 RESID 18 (I): 5.618 -0.288 0.323 1.776 -0.660 0.287 RESID 19 (G): 3.002 ----- 0.286 -0.492 ----- -0.257 RESID 20 (H): -0.403 0.177 1.472 -1.534 -2.521 0.254 RESID 21 (D): 1.936 0.074 1.032 0.422 -0.552 0.877 RESID 22 (F): 1.282 -0.011 -1.039 0.761 -0.185 -0.176 RESID 23 (Y): -0.250 -0.182 0.262 0.046 -0.107 1.054 RESID 24 (R): 2.301 -0.099 -1.560 0.199 0.183 0.978 RESID 25 (A): -2.009 0.013 0.443 -0.003 0.822 -0.313 RESID 26 (F): -0.974 -0.327 0.293 0.157 0.692 0.248 RESID 27 (S): -1.282 -0.394 0.389 0.633 0.120 0.459 RESID 28 (D): -2.514 -0.067 -0.017 0.256 0.330 -0.041 RESID 29 (K): -0.326 -0.013 -0.443 -0.158 2.645 -0.622 RESID 30 (W): -0.777 0.083 0.091 -0.745 0.325 0.059 RESID 31 (E): 2.124 0.216 0.586 -0.385 -0.041 0.071 RESID 32 (S): -1.483 -0.524 0.355 -0.309 -0.970 -0.698 RESID 33 (D): 1.959 -0.033 -0.182 -0.638 -0.598 -0.225 RESID 34 (Y): 3.829 -0.087 0.675 1.457 -0.318 0.922 RESID 35 (T): 3.906 0.196 0.360 -1.428 0.672 -0.424 RESID 36 (G): 0.191 ----- -2.769 -0.563 ----- -0.877 RESID 37 (N): -1.506 0.274 1.712 0.542 3.285 -0.170 RESID 38 (L): 8.326 -0.634 0.436 2.172 -0.493 0.678 RESID 39 (T): 5.130 -0.119 -0.469 1.429 -1.797 -0.052 RESID 40 (I): 1.629 0.168 -0.602 0.806 -2.663 0.627 RESID 41 (N): 0.557 -0.793 -0.591 0.506 -0.258 0.378 RESID 42 (E): -1.183 0.065 -1.396 -0.591 2.192 -0.489 RESID 43 (R): 5.577 0.251 ----- 0.431 0.463 0.312 RESID 44 (P): ----- 0.113 0.209 0.530 0.485 ----- RESID 45 (S): -5.577 0.105 -0.211 -0.846 0.093 -0.434 RESID 46 (A): -0.962 0.155 -0.353 -0.139 -0.374 0.060 RESID 47 (R): 0.656 0.254 -0.888 -1.863 0.945 0.339 RESID 48 (A): 3.647 -0.211 0.877 1.011 -1.882 -0.172 RESID 49 (G): -1.187 ----- 0.702 -1.658 ----- -0.638 RESID 50 (S): -2.196 -0.423 -1.242 0.967 0.532 -0.526 RESID 51 (W): -1.607 0.653 0.260 -0.460 0.017 -0.021 RESID 52 (I): 2.072 0.257 0.632 -1.801 0.121 -0.114 RESID 53 (T): -7.412 0.317 0.532 -2.480 0.955 -0.767 RESID 54 (I): -4.773 0.113 2.057 2.237 -2.173 0.023 RESID 55 (T): -4.797 0.342 0.430 -1.048 0.782 0.349 RESID 56 (V): -5.904 -0.288 -0.289 -0.628 1.739 -0.369 RESID 57 (N): -1.355 -0.065 -0.543 -0.873 -0.341 -0.164 RESID 58 (Q): 0.621 -0.296 0.462 1.348 -2.476 0.330 RESID 59 (D): -0.364 -0.175 0.812 0.413 -2.656 0.104 RESID 60 (V): 1.021 -0.261 1.263 0.828 -0.999 0.019 RESID 61 (I): -0.606 -0.048 -0.077 -0.639 -1.228 0.905 RESID 62 (F): -1.103 -0.222 -0.800 1.260 0.036 -0.048 RESID 63 (Q): 2.837 0.315 -0.710 -0.131 -0.100 -0.305 RESID 64 (T): 1.801 -0.073 -1.867 -0.301 -1.928 -0.059 RESID 65 (F): 2.594 -0.141 -0.259 0.538 0.733 -0.128 RESID 66 (L): 2.047 0.066 -0.413 ----- -0.784 -0.179 RESID 67 (F): 3.418 -0.805 ----- ----- -1.536 -0.710 RESID 68 (P): ----- -0.057 -1.230 -2.419 -0.090 ----- RESID 69 (L): 2.649 -0.286 ----- 0.065 -1.415 0.083 RESID 70 (K): 3.335 ----- ----- -0.218 -3.975 0.548 RESID 71 (R): 1.707 ----- 3.383 0.201 ----- -0.639 RESID 72 (D): -0.211 0.140 0.162 1.733 -0.054 -0.005 RESID 73 (F): 1.109 0.035 -0.065 0.471 0.792 0.252 RESID 74 (E): 0.129 -0.055 0.641 0.912 -0.713 -0.051 RESID 75 (K): -1.434 -0.042 0.026 -0.016 0.113 0.370 RESID 76 (T): 0.698 0.058 -0.875 -0.003 -0.114 -0.348 RESID 77 (V): 1.473 -0.132 -0.454 0.591 0.334 -0.088 RESID 78 (V): -0.890 0.053 0.298 0.887 0.447 -0.173 RESID 79 (A): -0.764 0.107 -2.635 0.196 0.052 -0.614 RESID 80 (A): -1.198 -0.739 1.378 -0.223 0.868 0.098 RESID 81 (L): 3.570 -0.151 0.474 1.134 0.948 1.202 RESID 82 (I): 0.685 0.195 1.261 -0.729 0.977 0.674 RESID 83 (Q): -0.322 0.278 1.329 0.416 0.701 0.514 RESID 84 (T): 3.458 -0.229 -0.405 0.959 -1.294 0.198 RESID 85 (E): 1.009 0.105 0.175 1.227 0.395 -0.000 RESID 86 (E): -1.150 0.102 0.283 0.656 0.463 -0.337 RESID 87 (A): -0.074 0.044 1.817 0.457 0.591 0.731 RESID 88 (L): 1.289 -0.060 1.018 1.310 -0.118 0.896 RESID 89 (N): 1.302 0.231 0.897 -0.923 -0.147 -0.322 RESID 90 (R): 1.816 -0.096 0.463 1.856 -0.349 0.424 RESID 91 (R): 0.249 -0.014 -0.384 -0.571 -0.432 0.148 RESID 92 (Q): 3.567 -0.218 -0.566 0.818 -1.464 -0.072 RESID 93 (I): -1.627 0.267 0.337 -1.884 1.242 0.084 RESID 94 (N): 0.987 0.618 -1.123 -2.507 0.195 0.023 RESID 95 (Q): 2.209 0.085 -1.297 -1.474 0.313 0.638 RESID 96 (A): 1.443 0.036 -0.807 -1.102 0.334 0.679 RESID 97 (L): 4.783 0.014 -0.469 -1.018 0.412 -0.062 RESID 98 (L): 2.245 0.031 0.628 -1.048 0.055 0.057 RESID 99 (S): 4.653 0.429 -0.247 -0.463 1.798 0.442 RESID 100 (T): -1.126 0.230 -0.347 -3.163 0.973 -0.396 RESID 101 (G): 3.035 ----- 0.239 0.537 ----- 0.309 RESID 102 (D): 1.186 -0.109 0.953 1.225 -2.813 0.414 RESID 103 (L): 1.283 0.025 1.750 -0.936 0.031 -0.027 RESID 104 (A): -3.311 -0.245 2.044 0.931 -0.598 -0.074 RESID 105 (H): -3.443 -0.015 0.255 -1.477 -2.139 -0.638 RESID 106 (D): 0.727 0.039 0.362 0.247 0.585 0.182 RESID 107 (E): 1.932 -0.200 -0.461 -0.172 -0.087 -0.120 DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 103 Average Difference: -0.705 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 109 Average Difference: 0.001 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 101 Average Difference: -0.141 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 104 Average Difference: 0.000 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 100 Average Difference: 0.027 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 103 Average Difference: -0.118 +/- 0.490 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.294 -0.881 RESID 2 (V): HA 4.132 4.132 4.367 -0.235 RESID 2 (V): C 175.957 175.957 175.273 0.684 RESID 2 (V): CA 62.517 62.517 62.022 0.495 RESID 2 (V): CB 32.676 32.676 33.791 -1.115 RESID 2 (V): H 8.453 8.453 8.388 0.065 RESID 3 (E): N 125.255 125.255 126.045 -0.790 RESID 3 (E): HA 4.348 4.348 4.583 -0.235 RESID 3 (E): C 176.154 176.154 175.386 0.768 RESID 3 (E): CA 56.469 56.469 55.934 0.535 RESID 3 (E): CB 30.382 30.382 31.196 -0.814 RESID 3 (E): H 8.587 8.587 8.395 0.192 RESID 4 (V): N 121.132 121.132 121.467 -0.335 RESID 4 (V): HA 4.121 4.121 4.161 -0.040 RESID 4 (V): C 175.762 175.762 174.728 1.034 RESID 4 (V): CA 62.028 62.028 62.373 -0.345 RESID 4 (V): CB 33.056 33.056 31.962 1.095 RESID 4 (V): H 8.172 8.172 8.301 -0.129 RESID 5 (E): N 125.223 125.223 117.300 7.923 RESID 5 (E): HA 4.324 4.324 3.986 0.338 RESID 5 (E): C 176.006 176.006 176.054 -0.048 RESID 5 (E): CA 56.389 56.389 56.878 -0.489 RESID 5 (E): CB 30.419 30.419 28.570 1.849 RESID 5 (E): H 8.472 8.472 8.277 0.195 RESID 6 (V): N 123.435 123.435 118.101 5.334 RESID 6 (V): HA 4.436 4.436 3.967 0.469 RESID 6 (V): CA 59.746 59.746 64.109 -4.363 RESID 6 (V): CB 32.738 32.738 30.918 1.820 RESID 6 (V): H 8.288 8.288 8.042 0.246 RESID 7 (P): HA 4.436 4.436 4.581 -0.145 RESID 7 (P): C 177.461 177.461 176.531 0.930 RESID 7 (P): CA 63.345 63.345 62.364 0.981 RESID 7 (P): CB 32.304 32.304 32.791 -0.486 RESID 8 (G): N 108.925 108.925 106.415 2.510 RESID 8 (G): C 173.995 173.995 173.295 0.700 RESID 8 (G): CA 45.426 45.426 44.877 0.549 RESID 8 (G): H 8.334 8.334 8.214 0.120 RESID 9 (L): N 121.559 121.559 120.949 0.610 RESID 9 (L): HA 4.459 4.459 4.756 -0.297 RESID 9 (L): C 176.870 176.870 175.779 1.091 RESID 9 (L): CA 55.621 55.621 54.401 1.220 RESID 9 (L): CB 43.048 43.048 42.214 0.834 RESID 9 (L): H 8.150 8.150 8.514 -0.364 RESID 10 (L): N 122.690 122.690 123.700 -1.010 RESID 10 (L): HA 5.161 5.161 4.461 0.700 RESID 10 (L): C 177.427 177.427 177.015 0.412 RESID 10 (L): CA 53.862 53.862 55.453 -1.591 RESID 10 (L): CB 43.648 43.648 41.227 2.421 RESID 10 (L): H 8.348 8.348 7.960 0.388 RESID 11 (T): N 124.118 124.118 121.060 3.058 RESID 11 (T): HA 4.295 4.295 4.438 -0.143 RESID 11 (T): C 172.853 172.853 173.926 -1.073 RESID 11 (T): CA 63.577 63.577 61.258 2.318 RESID 11 (T): CB 69.325 69.325 70.747 -1.422 RESID 11 (T): H 9.186 9.186 8.219 0.967 RESID 12 (D): N 127.226 127.226 125.728 1.498 RESID 12 (D): HA 4.297 4.297 3.807 0.490 RESID 12 (D): C 176.060 176.060 175.889 0.171 RESID 12 (D): CA 53.779 53.779 53.604 0.175 RESID 12 (D): CB 39.044 39.044 37.962 1.082 RESID 12 (D): H 8.880 8.880 8.425 0.455 RESID 13 (H): N 127.146 127.146 121.934 5.212 RESID 13 (H): HA 5.308 5.308 4.502 0.806 RESID 13 (H): C 175.365 175.365 173.884 1.481 RESID 13 (H): CA 53.158 53.158 55.475 -2.317 RESID 13 (H): CB 28.954 28.954 27.817 1.137 RESID 13 (H): H 8.867 8.867 7.943 0.924 RESID 14 (T): N 112.885 112.885 110.244 2.641 RESID 14 (T): HA 4.522 4.522 4.683 -0.161 RESID 14 (T): C 174.626 174.626 174.280 0.346 RESID 14 (T): CA 63.245 63.245 60.644 2.601 RESID 14 (T): CB 70.178 70.178 70.889 -0.711 RESID 14 (T): H 8.583 8.583 7.736 0.847 RESID 15 (V): N 113.207 113.207 120.181 -6.974 RESID 15 (V): HA 4.645 4.645 4.557 0.088 RESID 15 (V): C 175.216 175.216 174.564 0.652 RESID 15 (V): CA 62.263 62.263 61.545 0.717 RESID 15 (V): CB 35.380 35.380 32.547 2.833 RESID 15 (V): H 9.104 9.104 8.416 0.688 RESID 16 (S): N 122.970 122.970 116.017 6.953 RESID 16 (S): HA 4.196 4.196 4.843 -0.647 RESID 16 (S): C 174.515 174.515 175.220 -0.705 RESID 16 (S): CA 57.126 57.126 56.438 0.688 RESID 16 (S): CB 67.073 67.073 66.140 0.933 RESID 16 (S): H 9.340 9.340 7.650 1.690 RESID 17 (S): N 116.643 116.643 117.217 -0.574 RESID 17 (S): HA 4.157 4.157 4.144 0.013 RESID 17 (S): C 176.576 176.576 176.265 0.311 RESID 17 (S): CA 62.451 62.451 61.442 1.009 RESID 17 (S): CB 62.539 62.539 62.912 -0.373 RESID 17 (S): H 8.926 8.926 8.863 0.063 RESID 18 (I): N 120.198 120.198 117.070 3.128 RESID 18 (I): HA 4.071 4.071 4.250 -0.179 RESID 18 (I): C 177.925 177.925 177.733 0.192 RESID 18 (I): CA 64.381 64.381 62.617 1.764 RESID 18 (I): CB 37.580 37.580 37.563 0.017 RESID 18 (I): H 7.848 7.848 7.632 0.216 RESID 19 (G): N 111.905 111.905 108.790 3.115 RESID 19 (G): C 176.153 176.153 176.265 -0.112 RESID 19 (G): CA 46.840 46.840 47.208 -0.368 RESID 19 (G): H 7.921 7.921 8.195 -0.274 RESID 20 (H): N 120.808 120.808 121.729 -0.921 RESID 20 (H): HA 4.762 4.762 4.538 0.224 RESID 20 (H): C 178.606 178.606 177.189 1.417 RESID 20 (H): CA 57.858 57.858 59.464 -1.606 RESID 20 (H): CB 27.715 27.715 30.203 -2.488 RESID 20 (H): H 8.842 8.842 8.640 0.202 RESID 21 (D): N 121.572 121.572 119.950 1.622 RESID 21 (D): HA 4.534 4.534 4.473 0.061 RESID 21 (D): C 179.630 179.630 178.538 1.092 RESID 21 (D): CA 57.505 57.505 56.959 0.546 RESID 21 (D): CB 39.765 39.765 40.552 -0.787 RESID 21 (D): H 8.592 8.592 7.779 0.813 RESID 22 (F): N 123.889 123.889 122.702 1.187 RESID 22 (F): HA 4.095 4.095 4.159 -0.064 RESID 22 (F): C 175.647 175.647 176.730 -1.083 RESID 22 (F): CA 62.928 62.928 62.021 0.907 RESID 22 (F): CB 39.147 39.147 39.258 -0.111 RESID 22 (F): H 8.790 8.790 9.063 -0.273 RESID 23 (Y): N 119.855 119.855 120.147 -0.292 RESID 23 (Y): HA 3.781 3.781 3.998 -0.217 RESID 23 (Y): C 177.585 177.585 177.356 0.229 RESID 23 (Y): CA 62.973 62.973 62.841 0.132 RESID 23 (Y): CB 38.379 38.379 38.351 0.028 RESID 23 (Y): H 9.008 9.008 8.029 0.979 RESID 24 (R): N 120.673 120.673 118.516 2.157 RESID 24 (R): HA 3.718 3.718 3.810 -0.092 RESID 24 (R): C 177.149 177.149 178.695 -1.546 RESID 24 (R): CA 59.360 59.360 59.171 0.189 RESID 24 (R): CB 30.434 30.434 30.244 0.190 RESID 24 (R): H 8.576 8.576 7.606 0.970 RESID 25 (A): N 120.718 120.718 122.716 -1.998 RESID 25 (A): HA 4.111 4.111 4.104 0.007 RESID 25 (A): C 179.502 179.502 179.169 0.333 RESID 25 (A): CA 54.810 54.810 54.797 0.013 RESID 25 (A): CB 19.390 19.390 18.578 0.812 RESID 25 (A): H 8.080 8.080 8.457 -0.377 RESID 26 (F): N 118.193 118.193 119.308 -1.115 RESID 26 (F): HA 3.498 3.498 3.885 -0.387 RESID 26 (F): C 177.120 177.120 176.815 0.305 RESID 26 (F): CA 61.297 61.297 60.581 0.716 RESID 26 (F): CB 39.907 39.907 39.057 0.850 RESID 26 (F): H 8.467 8.467 8.206 0.261 RESID 27 (S): N 112.572 112.572 113.934 -1.362 RESID 27 (S): HA 3.845 3.845 4.251 -0.406 RESID 27 (S): C 176.828 176.828 176.497 0.331 RESID 27 (S): CA 61.656 61.656 61.018 0.638 RESID 27 (S): CB 62.952 62.952 62.878 0.074 RESID 27 (S): H 8.477 8.477 8.013 0.464 RESID 28 (D): N 119.022 119.022 121.549 -2.527 RESID 28 (D): HA 4.424 4.424 4.490 -0.066 RESID 28 (D): C 177.325 177.325 177.339 -0.014 RESID 28 (D): CA 56.657 56.657 56.399 0.258 RESID 28 (D): CB 41.274 41.274 40.928 0.346 RESID 28 (D): H 8.019 8.019 8.098 -0.079 RESID 29 (K): N 115.330 115.330 115.639 -0.309 RESID 29 (K): HA 4.359 4.359 4.373 -0.014 RESID 29 (K): C 175.910 175.910 176.315 -0.405 RESID 29 (K): CA 55.164 55.164 55.286 -0.122 RESID 29 (K): CB 35.310 35.310 32.661 2.649 RESID 29 (K): H 6.910 6.910 7.534 -0.624 RESID 30 (W): N 122.847 122.847 123.546 -0.699 RESID 30 (W): HA 4.177 4.177 4.105 0.072 RESID 30 (W): C 175.188 175.188 175.072 0.116 RESID 30 (W): CA 58.041 58.041 58.760 -0.719 RESID 30 (W): CB 29.920 29.920 29.645 0.275 RESID 30 (W): H 7.638 7.638 7.559 0.079 RESID 31 (E): N 128.182 128.182 125.545 2.637 RESID 31 (E): HA 4.159 4.159 3.966 0.193 RESID 31 (E): C 173.960 173.960 173.395 0.565 RESID 31 (E): CA 55.114 55.114 55.538 -0.424 RESID 31 (E): CB 31.083 31.083 31.274 -0.191 RESID 31 (E): H 7.426 7.426 7.249 0.177 RESID 32 (S): N 115.672 115.672 117.547 -1.875 RESID 32 (S): HA 4.100 4.100 4.616 -0.516 RESID 32 (S): C 173.864 173.864 173.985 -0.121 RESID 32 (S): CA 57.344 57.344 57.544 -0.200 RESID 32 (S): CB 64.220 64.220 65.161 -0.941 RESID 32 (S): H 7.276 7.276 7.943 -0.667 RESID 33 (D): N 123.759 123.759 121.821 1.938 RESID 33 (D): HA 4.623 4.623 4.664 -0.041 RESID 33 (D): C 176.175 176.175 176.866 -0.691 RESID 33 (D): CA 54.129 54.129 54.674 -0.545 RESID 33 (D): CB 40.610 40.610 41.508 -0.898 RESID 33 (D): H 8.429 8.429 8.782 -0.353 RESID 34 (Y): N 122.283 122.283 118.881 3.402 RESID 34 (Y): HA 4.574 4.574 4.657 -0.083 RESID 34 (Y): C 177.025 177.025 176.427 0.598 RESID 34 (Y): CA 58.817 58.817 57.221 1.596 RESID 34 (Y): CB 39.134 39.134 39.129 0.005 RESID 34 (Y): H 8.649 8.649 7.741 0.908 RESID 35 (T): N 116.852 116.852 113.028 3.824 RESID 35 (T): HA 4.311 4.311 4.107 0.204 RESID 35 (T): C 174.704 174.704 174.304 0.400 RESID 35 (T): CA 61.364 61.364 62.876 -1.512 RESID 35 (T): CB 69.454 69.454 68.790 0.664 RESID 35 (T): H 8.067 8.067 8.460 -0.393 RESID 36 (G): N 107.698 107.698 107.390 0.308 RESID 36 (G): C 171.455 171.455 174.225 -2.770 RESID 36 (G): CA 44.518 44.518 45.061 -0.543 RESID 36 (G): H 5.732 5.732 6.531 -0.799 RESID 37 (N): N 117.424 117.424 118.953 -1.529 RESID 37 (N): HA 4.985 4.985 4.716 0.269 RESID 37 (N): C 175.393 175.393 173.681 1.712 RESID 37 (N): CA 53.833 53.833 53.309 0.524 RESID 37 (N): CB 40.513 40.513 37.222 3.291 RESID 37 (N): H 8.346 8.346 8.522 -0.176 RESID 38 (L): N 126.809 126.809 118.547 8.262 RESID 38 (L): HA 4.998 4.998 5.645 -0.647 RESID 38 (L): C 175.770 175.770 175.370 0.400 RESID 38 (L): CA 55.014 55.014 52.862 2.152 RESID 38 (L): CB 45.066 45.066 45.538 -0.472 RESID 38 (L): H 8.469 8.469 7.797 0.672 RESID 39 (T): N 119.369 119.369 114.366 5.003 RESID 39 (T): HA 4.799 4.799 4.927 -0.128 RESID 39 (T): C 172.224 172.224 172.712 -0.488 RESID 39 (T): CA 61.958 61.958 60.542 1.416 RESID 39 (T): CB 70.327 70.327 72.134 -1.807 RESID 39 (T): H 8.849 8.849 8.923 -0.074 RESID 40 (I): N 125.490 125.490 124.052 1.438 RESID 40 (I): HA 4.520 4.520 4.374 0.146 RESID 40 (I): C 173.125 173.125 173.755 -0.630 RESID 40 (I): CA 61.181 61.181 60.387 0.794 RESID 40 (I): CB 37.450 37.450 40.110 -2.660 RESID 40 (I): H 8.562 8.562 7.941 0.621 RESID 41 (N): N 124.656 124.656 124.249 0.407 RESID 41 (N): HA 4.900 4.900 5.718 -0.818 RESID 41 (N): C 173.445 173.445 174.148 -0.703 RESID 41 (N): CA 52.079 52.079 51.613 0.466 RESID 41 (N): CB 42.116 42.116 42.342 -0.226 RESID 41 (N): H 9.173 9.173 8.806 0.367 RESID 42 (E): N 120.095 120.095 121.795 -1.700 RESID 42 (E): HA 5.385 5.385 5.457 -0.072 RESID 42 (E): C 173.971 173.971 175.427 -1.456 RESID 42 (E): CA 54.130 54.130 54.527 -0.397 RESID 42 (E): CB 35.457 35.457 33.634 1.823 RESID 42 (E): H 7.741 7.741 8.294 -0.553 RESID 43 (R): N 127.178 127.178 122.092 5.086 RESID 43 (R): HA 5.033 5.033 4.885 0.148 RESID 43 (R): CA 52.695 52.695 52.492 0.203 RESID 43 (R): CB 32.488 32.488 32.527 -0.039 RESID 43 (R): H 9.039 9.039 8.897 0.142 RESID 44 (P): HA 4.727 4.727 4.646 0.081 RESID 44 (P): C 176.335 176.335 176.025 0.310 RESID 44 (P): CA 63.342 63.342 62.893 0.449 RESID 44 (P): CB 32.674 32.674 31.950 0.725 RESID 45 (S): N 117.089 117.089 122.868 -5.779 RESID 45 (S): HA 4.837 4.837 4.728 0.109 RESID 45 (S): C 174.334 174.334 174.512 -0.178 RESID 45 (S): CA 56.688 56.688 57.429 -0.741 RESID 45 (S): CB 64.628 64.628 64.451 0.177 RESID 45 (S): H 8.497 8.497 8.951 -0.454 RESID 46 (A): N 126.901 126.901 127.824 -0.923 RESID 46 (A): HA 4.222 4.222 4.016 0.206 RESID 46 (A): C 178.171 178.171 178.603 -0.432 RESID 46 (A): CA 54.088 54.088 54.201 -0.113 RESID 46 (A): CB 18.592 18.592 18.966 -0.374 RESID 46 (A): H 8.780 8.780 8.727 0.053 RESID 47 (R): N 117.860 117.860 117.347 0.513 RESID 47 (R): HA 4.410 4.410 4.160 0.250 RESID 47 (R): C 175.674 175.674 176.565 -0.891 RESID 47 (R): CA 56.252 56.252 58.223 -1.971 RESID 47 (R): CB 30.586 30.586 29.683 0.903 RESID 47 (R): H 8.381 8.381 8.059 0.322 RESID 48 (A): N 121.099 121.099 117.470 3.629 RESID 48 (A): HA 4.419 4.419 4.533 -0.114 RESID 48 (A): C 176.874 176.874 175.766 1.108 RESID 48 (A): CA 53.268 53.268 52.165 1.103 RESID 48 (A): CB 19.781 19.781 21.358 -1.577 RESID 48 (A): H 8.012 8.012 8.103 -0.091 RESID 49 (G): N 106.126 106.126 106.953 -0.827 RESID 49 (G): C 172.803 172.803 171.814 0.989 RESID 49 (G): CA 44.490 44.490 45.939 -1.449 RESID 49 (G): H 7.946 7.946 8.146 -0.200 RESID 50 (S): N 113.972 113.972 115.704 -1.732 RESID 50 (S): HA 4.736 4.736 5.399 -0.663 RESID 50 (S): C 171.367 171.367 173.019 -1.652 RESID 50 (S): CA 57.165 57.165 56.510 0.655 RESID 50 (S): CB 66.797 66.797 66.252 0.545 RESID 50 (S): H 7.631 7.631 7.661 -0.030 RESID 51 (W): N 121.787 121.787 125.596 -3.809 RESID 51 (W): HA 4.856 4.856 5.094 -0.238 RESID 51 (W): C 176.055 176.055 175.929 0.126 RESID 51 (W): CA 56.793 56.793 57.153 -0.360 RESID 51 (W): CB 30.534 30.534 30.607 -0.073 RESID 51 (W): H 8.588 8.588 9.157 -0.569 RESID 52 (I): N 126.898 126.898 127.101 -0.203 RESID 52 (I): HA 5.071 5.071 4.841 0.230 RESID 52 (I): C 175.754 175.754 175.522 0.232 RESID 52 (I): CA 56.733 56.733 58.843 -2.110 RESID 52 (I): CB 38.355 38.355 37.472 0.883 RESID 52 (I): H 8.963 8.963 9.209 -0.246 RESID 53 (T): N 116.271 116.271 123.928 -7.657 RESID 53 (T): HA 5.095 5.095 4.804 0.291 RESID 53 (T): C 173.382 173.382 172.944 0.438 RESID 53 (T): CA 59.290 59.290 61.835 -2.545 RESID 53 (T): CB 71.819 71.819 70.956 0.863 RESID 53 (T): H 8.371 8.371 9.076 -0.705 RESID 54 (I): N 124.947 124.947 129.727 -4.780 RESID 54 (I): HA 5.183 5.183 5.099 0.084 RESID 54 (I): C 175.952 175.952 173.944 2.008 RESID 54 (I): CA 60.594 60.594 58.421 2.173 RESID 54 (I): CB 38.617 38.617 40.712 -2.095 RESID 54 (I): H 9.056 9.056 9.037 0.019 RESID 55 (T): N 118.298 118.298 123.176 -4.878 RESID 55 (T): HA 5.458 5.458 5.129 0.329 RESID 55 (T): C 173.980 173.980 173.585 0.395 RESID 55 (T): CA 58.717 58.717 59.788 -1.071 RESID 55 (T): CB 71.839 71.839 71.045 0.794 RESID 55 (T): H 9.250 9.250 8.913 0.337 RESID 56 (V): N 120.047 120.047 126.130 -6.083 RESID 56 (V): HA 4.420 4.420 4.691 -0.271 RESID 56 (V): C 176.226 176.226 176.529 -0.303 RESID 56 (V): CA 61.041 61.041 61.780 -0.739 RESID 56 (V): CB 33.761 33.761 31.992 1.769 RESID 56 (V): H 8.435 8.435 8.805 -0.370 RESID 57 (N): N 125.479 125.479 126.871 -1.392 RESID 57 (N): HA 4.195 4.195 4.268 -0.073 RESID 57 (N): C 175.026 175.026 175.584 -0.558 RESID 57 (N): CA 55.696 55.696 56.578 -0.881 RESID 57 (N): CB 36.999 36.999 37.346 -0.347 RESID 57 (N): H 9.199 9.199 9.405 -0.206 RESID 58 (Q): N 116.897 116.897 116.230 0.667 RESID 58 (Q): HA 4.186 4.186 4.496 -0.310 RESID 58 (Q): C 175.237 175.237 174.796 0.441 RESID 58 (Q): CA 56.839 56.839 55.506 1.333 RESID 58 (Q): CB 28.583 28.583 31.082 -2.499 RESID 58 (Q): H 8.576 8.576 8.253 0.323 RESID 59 (D): N 122.465 122.465 122.907 -0.442 RESID 59 (D): HA 4.716 4.716 4.899 -0.183 RESID 59 (D): C 175.302 175.302 174.530 0.772 RESID 59 (D): CA 54.133 54.133 53.752 0.381 RESID 59 (D): CB 41.453 41.453 44.070 -2.617 RESID 59 (D): H 8.343 8.343 8.264 0.079 RESID 60 (V): N 124.577 124.577 123.698 0.879 RESID 60 (V): HA 3.877 3.877 4.150 -0.273 RESID 60 (V): C 176.802 176.802 175.601 1.201 RESID 60 (V): CA 63.781 63.781 63.022 0.759 RESID 60 (V): CB 31.734 31.734 32.721 -0.988 RESID 60 (V): H 8.754 8.754 8.747 0.007 RESID 61 (I): N 123.852 123.852 124.386 -0.534 RESID 61 (I): HA 4.519 4.519 4.573 -0.054 RESID 61 (I): C 175.073 175.073 175.098 -0.025 RESID 61 (I): CA 60.599 60.599 61.192 -0.593 RESID 61 (I): CB 38.970 38.970 40.196 -1.226 RESID 61 (I): H 8.984 8.984 8.085 0.899 RESID 62 (F): N 119.927 119.927 120.750 -0.823 RESID 62 (F): HA 4.646 4.646 4.873 -0.227 RESID 62 (F): C 171.958 171.958 172.834 -0.876 RESID 62 (F): CA 58.371 58.371 57.424 0.947 RESID 62 (F): CB 42.810 42.810 42.728 0.082 RESID 62 (F): H 7.557 7.557 7.611 -0.054 RESID 63 (Q): N 125.524 125.524 122.384 3.140 RESID 63 (Q): HA 5.109 5.109 4.770 0.339 RESID 63 (Q): C 172.837 172.837 173.521 -0.684 RESID 63 (Q): CA 53.762 53.762 53.938 -0.176 RESID 63 (Q): CB 32.680 32.680 32.776 -0.097 RESID 63 (Q): H 7.389 7.389 7.576 -0.187 RESID 64 (T): N 115.981 115.981 114.335 1.646 RESID 64 (T): HA 4.428 4.428 4.442 -0.014 RESID 64 (T): C 169.980 169.980 171.712 -1.732 RESID 64 (T): CA 60.555 60.555 60.865 -0.311 RESID 64 (T): CB 69.083 69.083 71.117 -2.034 RESID 64 (T): H 8.588 8.588 8.686 -0.098 RESID 65 (F): N 125.997 125.997 125.291 0.706 RESID 65 (F): HA 4.414 4.414 4.513 -0.099 RESID 65 (F): C 173.940 173.940 173.935 0.005 RESID 65 (F): CA 57.250 57.250 55.176 2.074 RESID 65 (F): CB 40.713 40.713 39.442 1.271 RESID 65 (F): H 8.054 8.054 8.176 -0.122 RESID 66 (L): N 127.935 127.935 127.640 0.295 RESID 66 (L): HA 4.452 4.452 4.420 0.032 RESID 66 (L): C 174.502 174.502 174.958 -0.456 RESID 66 (L): CB 43.609 43.609 43.919 -0.309 RESID 66 (L): H 8.383 8.383 8.601 -0.218 RESID 67 (F): N 123.162 123.162 119.576 3.586 RESID 67 (F): HA 4.624 4.624 4.765 -0.141 RESID 67 (F): CB 39.127 39.127 40.609 -1.482 RESID 67 (F): H 8.285 8.285 8.675 -0.390 RESID 68 (P): HA 4.447 4.447 4.448 -0.001 RESID 68 (P): C 175.918 175.918 177.145 -1.227 RESID 68 (P): CA 61.623 61.623 63.920 -2.297 RESID 68 (P): CB 32.221 32.221 32.306 -0.085 RESID 69 (L): N 121.360 121.360 119.503 1.857 RESID 69 (L): HA 4.194 4.194 4.382 -0.188 RESID 69 (L): CA 55.251 55.251 55.629 -0.378 RESID 69 (L): CB 40.677 40.677 42.160 -1.483 RESID 69 (L): H 8.300 8.300 8.366 -0.066 RESID 70 (K): N 123.012 123.012 117.368 5.644 RESID 70 (K): CA 55.700 55.700 55.581 0.119 RESID 70 (K): CB 29.720 29.720 33.065 -3.345 RESID 70 (K): H 8.156 8.156 7.880 0.276 RESID 71 (R): N 125.250 125.250 122.578 2.672 RESID 71 (R): C 179.581 179.581 176.307 3.274 RESID 71 (R): CA 57.218 57.218 56.859 0.358 RESID 71 (R): H 8.279 8.279 8.690 -0.411 RESID 72 (D): N 119.355 119.355 120.172 -0.817 RESID 72 (D): HA 4.746 4.746 4.668 0.078 RESID 72 (D): C 177.124 177.124 177.370 -0.246 RESID 72 (D): CA 55.673 55.673 55.652 0.021 RESID 72 (D): CB 40.047 40.047 40.626 -0.579 RESID 72 (D): H 8.182 8.182 8.218 -0.036 RESID 73 (F): N 122.846 122.846 121.300 1.546 RESID 73 (F): HA 4.130 4.130 4.071 0.059 RESID 73 (F): C 176.729 176.729 176.536 0.193 RESID 73 (F): CA 63.022 63.022 62.304 0.718 RESID 73 (F): CB 40.204 40.204 39.310 0.894 RESID 73 (F): H 8.197 8.197 8.004 0.193 RESID 74 (E): N 118.652 118.652 118.510 0.142 RESID 74 (E): HA 3.844 3.844 3.881 -0.037 RESID 74 (E): C 179.310 179.310 178.655 0.655 RESID 74 (E): CA 60.651 60.651 59.681 0.970 RESID 74 (E): CB 28.649 28.649 29.371 -0.722 RESID 74 (E): H 9.098 9.098 9.073 0.025 RESID 75 (K): N 117.836 117.836 119.339 -1.503 RESID 75 (K): HA 4.079 4.079 4.101 -0.022 RESID 75 (K): C 179.312 179.312 179.274 0.038 RESID 75 (K): CA 59.280 59.280 59.338 -0.058 RESID 75 (K): CB 32.343 32.343 32.224 0.119 RESID 75 (K): H 8.078 8.078 7.638 0.440 RESID 76 (T): N 118.581 118.581 117.797 0.784 RESID 76 (T): HA 4.168 4.168 4.104 0.064 RESID 76 (T): C 175.873 175.873 176.764 -0.891 RESID 76 (T): CA 67.009 67.009 66.964 0.045 RESID 76 (T): CB 68.404 68.404 68.516 -0.112 RESID 76 (T): H 8.031 8.031 8.341 -0.310 RESID 77 (V): N 122.994 122.994 121.452 1.542 RESID 77 (V): HA 3.392 3.392 3.498 -0.106 RESID 77 (V): C 177.137 177.137 177.595 -0.458 RESID 77 (V): CA 67.455 67.455 66.827 0.628 RESID 77 (V): CB 31.573 31.573 31.224 0.350 RESID 77 (V): H 7.999 7.999 8.076 -0.077 RESID 78 (V): N 117.994 117.994 118.910 -0.916 RESID 78 (V): HA 3.548 3.548 3.498 0.050 RESID 78 (V): C 177.830 177.830 177.520 0.310 RESID 78 (V): CA 67.274 67.274 66.399 0.875 RESID 78 (V): CB 31.743 31.743 31.299 0.444 RESID 78 (V): H 7.745 7.745 7.982 -0.237 RESID 79 (A): N 120.460 120.460 121.202 -0.742 RESID 79 (A): HA 4.180 4.180 4.084 0.096 RESID 79 (A): C 176.512 176.512 179.154 -2.642 RESID 79 (A): CA 55.101 55.101 54.900 0.201 RESID 79 (A): CB 18.170 18.170 18.120 0.050 RESID 79 (A): H 7.844 7.844 8.373 -0.529 RESID 80 (A): N 119.351 119.351 120.620 -1.269 RESID 80 (A): HA 2.996 2.996 3.643 -0.647 RESID 80 (A): C 180.805 180.805 179.432 1.373 RESID 80 (A): CA 54.657 54.657 54.873 -0.216 RESID 80 (A): CB 19.358 19.358 18.459 0.898 RESID 80 (A): H 8.178 8.178 8.041 0.137 RESID 81 (L): N 123.041 123.041 119.483 3.558 RESID 81 (L): HA 3.864 3.864 4.003 -0.139 RESID 81 (L): C 179.526 179.526 179.063 0.463 RESID 81 (L): CA 58.885 58.885 57.748 1.137 RESID 81 (L): CB 42.551 42.551 41.594 0.957 RESID 81 (L): H 8.469 8.469 7.243 1.226 RESID 82 (I): N 119.350 119.350 118.387 0.963 RESID 82 (I): HA 3.827 3.827 3.575 0.252 RESID 82 (I): C 179.375 179.375 178.207 1.168 RESID 82 (I): CA 64.579 64.579 65.368 -0.789 RESID 82 (I): CB 38.614 38.614 37.707 0.907 RESID 82 (I): H 7.988 7.988 7.275 0.713 RESID 83 (Q): N 118.033 118.033 118.444 -0.411 RESID 83 (Q): HA 4.193 4.193 3.937 0.256 RESID 83 (Q): C 179.932 179.932 178.631 1.301 RESID 83 (Q): CA 59.163 59.163 58.834 0.329 RESID 83 (Q): CB 28.694 28.694 28.052 0.642 RESID 83 (Q): H 8.665 8.665 8.139 0.526 RESID 84 (T): N 118.583 118.583 115.234 3.349 RESID 84 (T): HA 3.813 3.813 4.073 -0.260 RESID 84 (T): C 175.824 175.824 176.242 -0.418 RESID 84 (T): CA 68.515 68.515 67.541 0.974 RESID 84 (T): CB 67.514 67.514 68.813 -1.299 RESID 84 (T): H 8.355 8.355 8.220 0.135 RESID 85 (E): N 121.547 121.547 120.754 0.793 RESID 85 (E): HA 4.173 4.173 4.106 0.067 RESID 85 (E): C 178.637 178.637 178.511 0.126 RESID 85 (E): CA 60.376 60.376 59.150 1.226 RESID 85 (E): CB 29.212 29.212 28.844 0.368 RESID 85 (E): H 7.846 7.846 7.792 0.054 RESID 86 (E): N 118.203 118.203 119.468 -1.265 RESID 86 (E): HA 4.104 4.104 4.029 0.075 RESID 86 (E): C 179.080 179.080 178.866 0.214 RESID 86 (E): CA 59.684 59.684 58.992 0.692 RESID 86 (E): CB 29.558 29.558 29.082 0.476 RESID 86 (E): H 8.154 8.154 8.531 -0.377 RESID 87 (A): N 121.242 121.242 121.537 -0.295 RESID 87 (A): HA 4.176 4.176 4.128 0.048 RESID 87 (A): C 181.299 181.299 179.013 2.286 RESID 87 (A): CA 55.216 55.216 54.853 0.363 RESID 87 (A): CB 19.233 19.233 18.645 0.588 RESID 87 (A): H 8.181 8.181 7.483 0.698 RESID 88 (L): N 119.086 119.086 117.287 1.799 RESID 88 (L): HA 3.997 3.997 4.055 -0.058 RESID 88 (L): C 179.526 179.526 178.487 1.039 RESID 88 (L): CA 57.548 57.548 56.266 1.282 RESID 88 (L): CB 41.244 41.244 41.407 -0.164 RESID 88 (L): H 8.379 8.379 7.502 0.877 RESID 89 (N): N 119.429 119.429 118.815 0.614 RESID 89 (N): HA 4.567 4.567 4.471 0.096 RESID 89 (N): C 177.117 177.117 177.358 -0.241 RESID 89 (N): CA 56.004 56.004 56.503 -0.499 RESID 89 (N): CB 38.349 38.349 38.033 0.316 RESID 89 (N): H 8.271 8.271 8.723 -0.452 RESID 90 (R): N 118.735 118.735 117.535 1.200 RESID 90 (R): HA 4.153 4.153 4.448 -0.295 RESID 90 (R): C 177.836 177.836 177.313 0.523 RESID 90 (R): CA 58.574 58.574 56.355 2.219 RESID 90 (R): CB 30.230 30.230 29.985 0.244 RESID 90 (R): H 8.010 8.010 7.866 0.144 RESID 91 (R): N 118.976 118.976 119.126 -0.150 RESID 91 (R): HA 4.209 4.209 4.238 -0.029 RESID 91 (R): C 177.455 177.455 177.867 -0.412 RESID 91 (R): CA 58.026 58.026 58.512 -0.486 RESID 91 (R): CB 30.787 30.787 31.074 -0.287 RESID 91 (R): H 7.833 7.833 7.697 0.136 RESID 92 (Q): N 118.834 118.834 113.841 4.993 RESID 92 (Q): HA 4.257 4.257 4.515 -0.258 RESID 92 (Q): C 177.362 177.362 177.536 -0.174 RESID 92 (Q): CA 57.488 57.488 56.885 0.603 RESID 92 (Q): CB 29.132 29.132 30.713 -1.581 RESID 92 (Q): H 7.988 7.988 8.188 -0.200 RESID 93 (I): N 120.499 120.499 122.551 -2.052 RESID 93 (I): HA 4.016 4.016 3.801 0.215 RESID 93 (I): C 177.002 177.002 176.774 0.228 RESID 93 (I): CA 62.861 62.861 64.870 -2.009 RESID 93 (I): CB 38.568 38.568 37.368 1.200 RESID 93 (I): H 7.976 7.976 7.904 0.072 RESID 94 (N): N 120.172 120.172 119.501 0.671 RESID 94 (N): HA 4.639 4.639 4.283 0.356 RESID 94 (N): C 176.336 176.336 177.489 -1.153 RESID 94 (N): CA 54.317 54.317 56.201 -1.884 RESID 94 (N): CB 38.600 38.600 37.157 1.443 RESID 94 (N): H 8.272 8.272 8.116 0.156 RESID 95 (Q): N 120.288 120.288 118.549 1.739 RESID 95 (Q): HA 4.180 4.180 4.014 0.166 RESID 95 (Q): C 176.701 176.701 176.660 0.041 RESID 95 (Q): CA 57.179 57.179 58.273 -1.094 RESID 95 (Q): CB 28.996 28.996 28.619 0.377 RESID 95 (Q): H 8.303 8.303 7.983 0.320 RESID 96 (A): N 123.219 123.219 119.910 3.309 RESID 96 (A): HA 4.261 4.261 4.310 -0.049 RESID 96 (A): C 178.429 178.429 179.634 -1.205 RESID 96 (A): CA 53.432 53.432 54.170 -0.738 RESID 96 (A): CB 18.773 18.773 19.190 -0.417 RESID 96 (A): H 8.112 8.112 7.507 0.605 RESID 97 (L): N 119.452 119.452 118.160 1.292 RESID 97 (L): HA 4.301 4.301 4.463 -0.162 RESID 97 (L): C 177.834 177.834 179.213 -1.379 RESID 97 (L): CA 55.746 55.746 57.477 -1.731 RESID 97 (L): CB 42.290 42.290 41.571 0.719 RESID 97 (L): H 7.932 7.932 8.197 -0.265 RESID 98 (L): N 121.124 121.124 119.892 1.232 RESID 98 (L): HA 4.377 4.377 4.397 -0.020 RESID 98 (L): C 177.729 177.729 178.075 -0.346 RESID 98 (L): CA 55.426 55.426 57.049 -1.623 RESID 98 (L): CB 42.406 42.406 42.103 0.303 RESID 98 (L): H 7.947 7.947 7.863 0.084 RESID 99 (S): N 115.913 115.913 113.036 2.877 RESID 99 (S): HA 4.525 4.525 4.410 0.115 RESID 99 (S): C 174.980 174.980 174.320 0.660 RESID 99 (S): CA 58.478 58.478 59.970 -1.492 RESID 99 (S): CB 63.839 63.839 63.657 0.182 RESID 99 (S): H 8.238 8.238 7.918 0.320 RESID 100 (T): N 114.610 114.610 114.717 -0.107 RESID 100 (T): HA 4.361 4.361 4.448 -0.087 RESID 100 (T): C 175.368 175.368 173.322 2.046 RESID 100 (T): CA 62.195 62.195 62.865 -0.670 RESID 100 (T): CB 69.794 69.794 69.291 0.503 RESID 100 (T): H 8.140 8.140 7.118 1.022 RESID 101 (G): N 110.650 110.650 116.611 -5.961 RESID 101 (G): C 173.935 173.935 173.728 0.207 RESID 101 (G): CA 45.493 45.493 44.693 0.800 RESID 101 (G): H 8.353 8.353 8.438 -0.085 RESID 102 (D): N 120.512 120.512 119.708 0.804 RESID 102 (D): HA 4.603 4.603 4.473 0.130 RESID 102 (D): C 176.419 176.419 176.975 -0.556 RESID 102 (D): CA 54.291 54.291 54.806 -0.515 RESID 102 (D): CB 41.277 41.277 41.911 -0.634 RESID 102 (D): H 8.204 8.204 8.151 0.053 RESID 103 (L): N 122.331 122.331 121.759 0.572 RESID 103 (L): HA 4.258 4.258 4.274 -0.016 RESID 103 (L): C 177.394 177.394 176.728 0.666 RESID 103 (L): CA 55.528 55.528 56.021 -0.493 RESID 103 (L): CB 42.228 42.228 42.269 -0.041 RESID 103 (L): H 8.170 8.170 8.238 -0.068 RESID 104 (A): N 123.139 123.139 127.106 -3.967 RESID 104 (A): HA 4.200 4.200 4.395 -0.195 RESID 104 (A): C 177.730 177.730 176.653 1.077 RESID 104 (A): CA 52.774 52.774 52.101 0.673 RESID 104 (A): CB 19.005 19.005 19.079 -0.074 RESID 104 (A): H 8.150 8.150 8.518 -0.368 RESID 105 (H): N 117.105 117.105 118.528 -1.423 RESID 105 (H): HA 4.641 4.641 4.548 0.093 RESID 105 (H): C 174.414 174.414 175.213 -0.799 RESID 105 (H): CA 55.520 55.520 57.273 -1.753 RESID 105 (H): CB 29.278 29.278 30.310 -1.032 RESID 105 (H): H 8.239 8.239 8.220 0.019 RESID 106 (D): N 121.315 121.315 119.197 2.118 RESID 106 (D): HA 4.603 4.603 4.762 -0.159 RESID 106 (D): C 176.370 176.370 175.495 0.875 RESID 106 (D): CA 54.319 54.319 54.166 0.153 RESID 106 (D): CB 41.414 41.414 40.529 0.885 RESID 106 (D): H 8.298 8.298 8.329 -0.031 RESID 107 (E): N 121.228 121.228 121.748 -0.520 RESID 107 (E): HA 4.108 4.108 4.025 0.083 RESID 107 (E): C 176.248 176.248 176.083 0.165 RESID 107 (E): CA 57.192 57.192 57.762 -0.570 RESID 107 (E): CB 30.095 30.095 30.154 -0.059 RESID 107 (E): H 8.536 8.536 8.745 -0.209 N HA C CA CB H RESID 3 (E): -0.790 -0.235 0.768 0.535 -0.814 0.192 RESID 4 (V): -0.335 -0.040 1.034 -0.345 1.095 -0.129 RESID 5 (E): 7.923 0.338 -0.048 -0.489 1.849 0.195 RESID 6 (V): 5.334 0.469 ----- -4.363 1.820 0.246 RESID 7 (P): ----- -0.145 0.930 0.981 -0.486 ----- RESID 8 (G): 2.510 ----- 0.700 0.549 ----- 0.120 RESID 9 (L): 0.610 -0.297 1.091 1.220 0.834 -0.364 RESID 10 (L): -1.010 0.700 0.412 -1.591 2.421 0.388 RESID 11 (T): 3.058 -0.143 -1.073 2.318 -1.422 0.967 RESID 12 (D): 1.498 0.490 0.171 0.175 1.082 0.455 RESID 13 (H): 5.212 0.806 1.481 -2.317 1.137 0.924 RESID 14 (T): 2.641 -0.161 0.346 2.601 -0.711 0.847 RESID 15 (V): -6.974 0.088 0.652 0.717 2.833 0.688 RESID 16 (S): 6.953 -0.647 -0.705 0.688 0.933 1.690 RESID 17 (S): -0.574 0.013 0.311 1.009 -0.373 0.063 RESID 18 (I): 3.128 -0.179 0.192 1.764 0.017 0.216 RESID 19 (G): 3.115 ----- -0.112 -0.368 ----- -0.274 RESID 20 (H): -0.921 0.224 1.417 -1.606 -2.488 0.202 RESID 21 (D): 1.622 0.061 1.092 0.546 -0.787 0.813 RESID 22 (F): 1.187 -0.064 -1.083 0.907 -0.111 -0.273 RESID 23 (Y): -0.292 -0.217 0.229 0.132 0.028 0.979 RESID 24 (R): 2.157 -0.092 -1.546 0.189 0.190 0.970 RESID 25 (A): -1.998 0.007 0.333 0.013 0.812 -0.377 RESID 26 (F): -1.115 -0.387 0.305 0.716 0.850 0.261 RESID 27 (S): -1.362 -0.406 0.331 0.638 0.074 0.464 RESID 28 (D): -2.527 -0.066 -0.014 0.258 0.346 -0.079 RESID 29 (K): -0.309 -0.014 -0.405 -0.122 2.649 -0.624 RESID 30 (W): -0.699 0.072 0.116 -0.719 0.275 0.079 RESID 31 (E): 2.637 0.193 0.565 -0.424 -0.191 0.177 RESID 32 (S): -1.875 -0.516 -0.121 -0.200 -0.941 -0.667 RESID 33 (D): 1.938 -0.041 -0.691 -0.545 -0.898 -0.353 RESID 34 (Y): 3.402 -0.083 0.598 1.596 0.005 0.908 RESID 35 (T): 3.824 0.204 0.400 -1.512 0.664 -0.393 RESID 36 (G): 0.308 ----- -2.770 -0.543 ----- -0.799 RESID 37 (N): -1.529 0.269 1.712 0.524 3.291 -0.176 RESID 38 (L): 8.262 -0.647 0.400 2.152 -0.472 0.672 RESID 39 (T): 5.003 -0.128 -0.488 1.416 -1.807 -0.074 RESID 40 (I): 1.438 0.146 -0.630 0.794 -2.660 0.621 RESID 41 (N): 0.407 -0.818 -0.703 0.466 -0.226 0.367 RESID 42 (E): -1.700 -0.072 -1.456 -0.397 1.823 -0.553 RESID 43 (R): 5.086 0.148 ----- 0.203 -0.039 0.142 RESID 44 (P): ----- 0.081 0.310 0.449 0.725 ----- RESID 45 (S): -5.779 0.109 -0.178 -0.741 0.177 -0.454 RESID 46 (A): -0.923 0.206 -0.432 -0.113 -0.374 0.053 RESID 47 (R): 0.513 0.250 -0.891 -1.971 0.903 0.322 RESID 48 (A): 3.629 -0.114 1.108 1.103 -1.577 -0.091 RESID 49 (G): -0.827 ----- 0.989 -1.449 ----- -0.200 RESID 50 (S): -1.732 -0.663 -1.652 0.655 0.545 -0.030 RESID 51 (W): -3.809 -0.238 0.126 -0.360 -0.073 -0.569 RESID 52 (I): -0.203 0.230 0.232 -2.110 0.883 -0.246 RESID 53 (T): -7.657 0.291 0.438 -2.545 0.863 -0.705 RESID 54 (I): -4.780 0.084 2.008 2.173 -2.095 0.019 RESID 55 (T): -4.878 0.329 0.395 -1.071 0.794 0.337 RESID 56 (V): -6.083 -0.271 -0.303 -0.739 1.769 -0.370 RESID 57 (N): -1.392 -0.073 -0.558 -0.881 -0.347 -0.206 RESID 58 (Q): 0.667 -0.310 0.441 1.333 -2.499 0.323 RESID 59 (D): -0.442 -0.183 0.772 0.381 -2.617 0.079 RESID 60 (V): 0.879 -0.273 1.201 0.759 -0.988 0.007 RESID 61 (I): -0.534 -0.054 -0.025 -0.593 -1.226 0.899 RESID 62 (F): -0.823 -0.227 -0.876 0.947 0.082 -0.054 RESID 63 (Q): 3.140 0.339 -0.684 -0.176 -0.097 -0.187 RESID 64 (T): 1.646 -0.014 -1.732 -0.311 -2.034 -0.098 RESID 65 (F): 0.706 -0.099 0.005 2.074 1.271 -0.122 RESID 66 (L): 0.295 0.032 -0.456 ----- -0.309 -0.218 RESID 67 (F): 3.586 -0.141 ----- ----- -1.482 -0.390 RESID 68 (P): ----- -0.001 -1.227 -2.297 -0.085 ----- RESID 69 (L): 1.857 -0.188 ----- -0.378 -1.483 -0.066 RESID 70 (K): 5.644 ----- ----- 0.119 -3.345 0.276 RESID 71 (R): 2.672 ----- 3.274 0.358 ----- -0.411 RESID 72 (D): -0.817 0.078 -0.246 0.021 -0.579 -0.036 RESID 73 (F): 1.546 0.059 0.193 0.718 0.894 0.193 RESID 74 (E): 0.142 -0.037 0.655 0.970 -0.722 0.025 RESID 75 (K): -1.503 -0.022 0.038 -0.058 0.119 0.440 RESID 76 (T): 0.784 0.064 -0.891 0.045 -0.112 -0.310 RESID 77 (V): 1.542 -0.106 -0.458 0.628 0.350 -0.077 RESID 78 (V): -0.916 0.050 0.310 0.875 0.444 -0.237 RESID 79 (A): -0.742 0.096 -2.642 0.201 0.050 -0.529 RESID 80 (A): -1.269 -0.647 1.373 -0.216 0.898 0.137 RESID 81 (L): 3.558 -0.139 0.463 1.137 0.957 1.226 RESID 82 (I): 0.963 0.252 1.168 -0.789 0.907 0.713 RESID 83 (Q): -0.411 0.256 1.301 0.329 0.642 0.526 RESID 84 (T): 3.349 -0.260 -0.418 0.974 -1.299 0.135 RESID 85 (E): 0.793 0.067 0.126 1.226 0.368 0.054 RESID 86 (E): -1.265 0.075 0.214 0.692 0.476 -0.377 RESID 87 (A): -0.295 0.048 2.286 0.363 0.588 0.698 RESID 88 (L): 1.799 -0.058 1.039 1.282 -0.164 0.877 RESID 89 (N): 0.614 0.096 -0.241 -0.499 0.316 -0.452 RESID 90 (R): 1.200 -0.295 0.523 2.219 0.244 0.144 RESID 91 (R): -0.150 -0.029 -0.412 -0.486 -0.287 0.136 RESID 92 (Q): 4.993 -0.258 -0.174 0.603 -1.581 -0.200 RESID 93 (I): -2.052 0.215 0.228 -2.009 1.200 0.072 RESID 94 (N): 0.671 0.356 -1.153 -1.884 1.443 0.156 RESID 95 (Q): 1.739 0.166 0.041 -1.094 0.377 0.320 RESID 96 (A): 3.309 -0.049 -1.205 -0.738 -0.417 0.605 RESID 97 (L): 1.292 -0.162 -1.379 -1.731 0.719 -0.265 RESID 98 (L): 1.232 -0.020 -0.346 -1.623 0.303 0.084 RESID 99 (S): 2.877 0.115 0.660 -1.492 0.182 0.320 RESID 100 (T): -0.107 -0.087 2.046 -0.670 0.503 1.022 RESID 101 (G): -5.961 ----- 0.207 0.800 ----- -0.085 RESID 102 (D): 0.804 0.130 -0.556 -0.515 -0.634 0.053 RESID 103 (L): 0.572 -0.016 0.666 -0.493 -0.041 -0.068 RESID 104 (A): -3.967 -0.195 1.077 0.673 -0.074 -0.368 RESID 105 (H): -1.423 0.093 -0.799 -1.753 -1.032 0.019 RESID 106 (D): 2.118 -0.159 0.875 0.153 0.885 -0.031 RESID 107 (E): -0.520 0.083 0.165 -0.570 -0.059 -0.209 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 103 Average Difference: -0.527 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 109 Average Difference: 0.015 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 101 Average Difference: -0.113 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 104 Average Difference: 0.000 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 100 Average Difference: -0.027 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 103 Average Difference: -0.109 +/- 0.465 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 120.319 -0.906 RESID 2 (V): HA 4.132 4.132 4.272 -0.140 RESID 2 (V): C 175.957 175.957 174.806 1.151 RESID 2 (V): CA 62.517 62.517 61.800 0.717 RESID 2 (V): CB 32.676 32.676 33.998 -1.322 RESID 2 (V): H 8.453 8.453 8.312 0.141 RESID 3 (E): N 125.255 125.255 127.591 -2.336 RESID 3 (E): HA 4.348 4.348 4.732 -0.384 RESID 3 (E): C 176.154 176.154 175.079 1.075 RESID 3 (E): CA 56.469 56.469 56.028 0.441 RESID 3 (E): CB 30.382 30.382 30.044 0.338 RESID 3 (E): H 8.587 8.587 8.488 0.099 RESID 4 (V): N 121.132 121.132 123.254 -2.122 RESID 4 (V): HA 4.121 4.121 4.182 -0.061 RESID 4 (V): C 175.762 175.762 176.034 -0.272 RESID 4 (V): CA 62.028 62.028 61.423 0.605 RESID 4 (V): CB 33.056 33.056 34.397 -1.341 RESID 4 (V): H 8.172 8.172 8.071 0.101 RESID 5 (E): N 125.223 125.223 126.715 -1.492 RESID 5 (E): HA 4.324 4.324 4.279 0.045 RESID 5 (E): C 176.006 176.006 175.861 0.145 RESID 5 (E): CA 56.389 56.389 56.766 -0.377 RESID 5 (E): CB 30.419 30.419 28.373 2.046 RESID 5 (E): H 8.472 8.472 8.846 -0.374 RESID 6 (V): N 123.435 123.435 122.382 1.053 RESID 6 (V): HA 4.436 4.436 3.951 0.485 RESID 6 (V): CA 59.746 59.746 64.843 -5.097 RESID 6 (V): CB 32.738 32.738 30.908 1.830 RESID 6 (V): H 8.288 8.288 8.098 0.190 RESID 7 (P): HA 4.436 4.436 4.624 -0.188 RESID 7 (P): C 177.461 177.461 176.388 1.073 RESID 7 (P): CA 63.345 63.345 62.398 0.947 RESID 7 (P): CB 32.304 32.304 33.023 -0.719 RESID 8 (G): N 108.925 108.925 106.097 2.828 RESID 8 (G): C 173.995 173.995 173.005 0.990 RESID 8 (G): CA 45.426 45.426 44.774 0.652 RESID 8 (G): H 8.334 8.334 8.202 0.132 RESID 9 (L): N 121.559 121.559 122.033 -0.474 RESID 9 (L): HA 4.459 4.459 4.781 -0.322 RESID 9 (L): C 176.870 176.870 175.522 1.348 RESID 9 (L): CA 55.621 55.621 54.104 1.517 RESID 9 (L): CB 43.048 43.048 42.552 0.496 RESID 9 (L): H 8.150 8.150 8.663 -0.513 RESID 10 (L): N 122.690 122.690 123.417 -0.727 RESID 10 (L): HA 5.161 5.161 4.429 0.732 RESID 10 (L): C 177.427 177.427 176.818 0.609 RESID 10 (L): CA 53.862 53.862 55.617 -1.755 RESID 10 (L): CB 43.648 43.648 41.478 2.170 RESID 10 (L): H 8.348 8.348 7.954 0.394 RESID 11 (T): N 124.118 124.118 121.190 2.928 RESID 11 (T): HA 4.295 4.295 4.452 -0.157 RESID 11 (T): C 172.853 172.853 173.900 -1.047 RESID 11 (T): CA 63.577 63.577 61.286 2.291 RESID 11 (T): CB 69.325 69.325 70.748 -1.423 RESID 11 (T): H 9.186 9.186 8.281 0.905 RESID 12 (D): N 127.226 127.226 125.819 1.407 RESID 12 (D): HA 4.297 4.297 3.900 0.397 RESID 12 (D): C 176.060 176.060 175.844 0.216 RESID 12 (D): CA 53.779 53.779 53.516 0.263 RESID 12 (D): CB 39.044 39.044 37.993 1.050 RESID 12 (D): H 8.880 8.880 8.426 0.454 RESID 13 (H): N 127.146 127.146 122.003 5.143 RESID 13 (H): HA 5.308 5.308 4.470 0.838 RESID 13 (H): C 175.365 175.365 173.830 1.535 RESID 13 (H): CA 53.158 53.158 55.473 -2.315 RESID 13 (H): CB 28.954 28.954 27.756 1.198 RESID 13 (H): H 8.867 8.867 7.911 0.956 RESID 14 (T): N 112.885 112.885 110.125 2.760 RESID 14 (T): HA 4.522 4.522 4.630 -0.108 RESID 14 (T): C 174.626 174.626 174.261 0.365 RESID 14 (T): CA 63.245 63.245 60.684 2.561 RESID 14 (T): CB 70.178 70.178 70.941 -0.763 RESID 14 (T): H 8.583 8.583 7.723 0.860 RESID 15 (V): N 113.207 113.207 118.476 -5.269 RESID 15 (V): HA 4.645 4.645 4.454 0.191 RESID 15 (V): C 175.216 175.216 174.579 0.637 RESID 15 (V): CA 62.263 62.263 61.602 0.661 RESID 15 (V): CB 35.380 35.380 32.514 2.866 RESID 15 (V): H 9.104 9.104 8.277 0.827 RESID 16 (S): N 122.970 122.970 115.074 7.896 RESID 16 (S): HA 4.196 4.196 4.785 -0.589 RESID 16 (S): C 174.515 174.515 175.806 -1.291 RESID 16 (S): CA 57.126 57.126 56.161 0.965 RESID 16 (S): CB 67.073 67.073 65.067 2.006 RESID 16 (S): H 9.340 9.340 7.644 1.696 RESID 17 (S): N 116.643 116.643 122.093 -5.450 RESID 17 (S): HA 4.157 4.157 4.352 -0.195 RESID 17 (S): C 176.576 176.576 175.622 0.954 RESID 17 (S): CA 62.451 62.451 61.342 1.109 RESID 17 (S): CB 62.539 62.539 63.126 -0.586 RESID 17 (S): H 8.926 8.926 8.937 -0.011 RESID 18 (I): N 120.198 120.198 114.241 5.957 RESID 18 (I): HA 4.071 4.071 4.419 -0.348 RESID 18 (I): C 177.925 177.925 177.598 0.327 RESID 18 (I): CA 64.381 64.381 62.343 2.038 RESID 18 (I): CB 37.580 37.580 38.450 -0.870 RESID 18 (I): H 7.848 7.848 7.576 0.272 RESID 19 (G): N 111.905 111.905 108.546 3.359 RESID 19 (G): C 176.153 176.153 176.059 0.094 RESID 19 (G): CA 46.840 46.840 47.157 -0.317 RESID 19 (G): H 7.921 7.921 8.141 -0.220 RESID 20 (H): N 120.808 120.808 121.331 -0.523 RESID 20 (H): HA 4.762 4.762 4.482 0.280 RESID 20 (H): C 178.606 178.606 176.863 1.743 RESID 20 (H): CA 57.858 57.858 58.338 -0.480 RESID 20 (H): CB 27.715 27.715 30.256 -2.541 RESID 20 (H): H 8.842 8.842 8.555 0.287 RESID 21 (D): N 121.572 121.572 119.714 1.858 RESID 21 (D): HA 4.534 4.534 4.413 0.121 RESID 21 (D): C 179.630 179.630 178.624 1.006 RESID 21 (D): CA 57.505 57.505 57.546 -0.041 RESID 21 (D): CB 39.765 39.765 40.782 -1.017 RESID 21 (D): H 8.592 8.592 7.658 0.934 RESID 22 (F): N 123.889 123.889 122.568 1.321 RESID 22 (F): HA 4.095 4.095 4.123 -0.028 RESID 22 (F): C 175.647 175.647 176.650 -1.003 RESID 22 (F): CA 62.928 62.928 62.039 0.889 RESID 22 (F): CB 39.147 39.147 39.142 0.004 RESID 22 (F): H 8.790 8.790 8.925 -0.135 RESID 23 (Y): N 119.855 119.855 120.201 -0.346 RESID 23 (Y): HA 3.781 3.781 4.046 -0.265 RESID 23 (Y): C 177.585 177.585 177.383 0.202 RESID 23 (Y): CA 62.973 62.973 62.907 0.066 RESID 23 (Y): CB 38.379 38.379 38.489 -0.110 RESID 23 (Y): H 9.008 9.008 7.985 1.023 RESID 24 (R): N 120.673 120.673 118.716 1.957 RESID 24 (R): HA 3.718 3.718 3.877 -0.159 RESID 24 (R): C 177.149 177.149 178.761 -1.612 RESID 24 (R): CA 59.360 59.360 59.277 0.083 RESID 24 (R): CB 30.434 30.434 30.263 0.171 RESID 24 (R): H 8.576 8.576 7.724 0.852 RESID 25 (A): N 120.718 120.718 122.646 -1.928 RESID 25 (A): HA 4.111 4.111 4.114 -0.003 RESID 25 (A): C 179.502 179.502 179.125 0.377 RESID 25 (A): CA 54.810 54.810 54.781 0.029 RESID 25 (A): CB 19.390 19.390 18.608 0.782 RESID 25 (A): H 8.080 8.080 8.493 -0.413 RESID 26 (F): N 118.193 118.193 119.348 -1.155 RESID 26 (F): HA 3.498 3.498 3.886 -0.388 RESID 26 (F): C 177.120 177.120 176.837 0.283 RESID 26 (F): CA 61.297 61.297 60.598 0.699 RESID 26 (F): CB 39.907 39.907 39.008 0.899 RESID 26 (F): H 8.467 8.467 8.217 0.250 RESID 27 (S): N 112.572 112.572 113.971 -1.399 RESID 27 (S): HA 3.845 3.845 4.258 -0.413 RESID 27 (S): C 176.828 176.828 176.481 0.347 RESID 27 (S): CA 61.656 61.656 61.056 0.600 RESID 27 (S): CB 62.952 62.952 62.861 0.091 RESID 27 (S): H 8.477 8.477 8.067 0.410 RESID 28 (D): N 119.022 119.022 121.477 -2.455 RESID 28 (D): HA 4.424 4.424 4.503 -0.079 RESID 28 (D): C 177.325 177.325 177.327 -0.002 RESID 28 (D): CA 56.657 56.657 56.370 0.287 RESID 28 (D): CB 41.274 41.274 40.940 0.334 RESID 28 (D): H 8.019 8.019 7.997 0.022 RESID 29 (K): N 115.330 115.330 115.684 -0.354 RESID 29 (K): HA 4.359 4.359 4.378 -0.019 RESID 29 (K): C 175.910 175.910 176.364 -0.454 RESID 29 (K): CA 55.164 55.164 55.311 -0.147 RESID 29 (K): CB 35.310 35.310 32.689 2.621 RESID 29 (K): H 6.910 6.910 7.441 -0.531 RESID 30 (W): N 122.847 122.847 124.197 -1.350 RESID 30 (W): HA 4.177 4.177 4.116 0.061 RESID 30 (W): C 175.188 175.188 175.138 0.050 RESID 30 (W): CA 58.041 58.041 58.833 -0.792 RESID 30 (W): CB 29.920 29.920 29.647 0.273 RESID 30 (W): H 7.638 7.638 7.611 0.027 RESID 31 (E): N 128.182 128.182 125.036 3.146 RESID 31 (E): HA 4.159 4.159 3.963 0.196 RESID 31 (E): C 173.960 173.960 173.506 0.454 RESID 31 (E): CA 55.114 55.114 55.070 0.044 RESID 31 (E): CB 31.083 31.083 31.767 -0.684 RESID 31 (E): H 7.426 7.426 7.378 0.048 RESID 32 (S): N 115.672 115.672 115.695 -0.023 RESID 32 (S): HA 4.100 4.100 4.637 -0.537 RESID 32 (S): C 173.864 173.864 173.482 0.382 RESID 32 (S): CA 57.344 57.344 57.581 -0.237 RESID 32 (S): CB 64.220 64.220 65.075 -0.855 RESID 32 (S): H 7.276 7.276 7.947 -0.671 RESID 33 (D): N 123.759 123.759 121.659 2.100 RESID 33 (D): HA 4.623 4.623 4.615 0.008 RESID 33 (D): C 176.175 176.175 176.664 -0.489 RESID 33 (D): CA 54.129 54.129 54.803 -0.674 RESID 33 (D): CB 40.610 40.610 41.197 -0.587 RESID 33 (D): H 8.429 8.429 8.648 -0.219 RESID 34 (Y): N 122.283 122.283 118.788 3.495 RESID 34 (Y): HA 4.574 4.574 4.625 -0.051 RESID 34 (Y): C 177.025 177.025 176.119 0.906 RESID 34 (Y): CA 58.817 58.817 57.230 1.587 RESID 34 (Y): CB 39.134 39.134 38.531 0.603 RESID 34 (Y): H 8.649 8.649 7.790 0.859 RESID 35 (T): N 116.852 116.852 112.445 4.407 RESID 35 (T): HA 4.311 4.311 4.136 0.175 RESID 35 (T): C 174.704 174.704 174.058 0.646 RESID 35 (T): CA 61.364 61.364 63.095 -1.731 RESID 35 (T): CB 69.454 69.454 68.809 0.645 RESID 35 (T): H 8.067 8.067 8.358 -0.291 RESID 36 (G): N 107.698 107.698 107.328 0.370 RESID 36 (G): C 171.455 171.455 173.999 -2.544 RESID 36 (G): CA 44.518 44.518 45.016 -0.498 RESID 36 (G): H 5.732 5.732 6.459 -0.727 RESID 37 (N): N 117.424 117.424 119.050 -1.626 RESID 37 (N): HA 4.985 4.985 4.759 0.226 RESID 37 (N): C 175.393 175.393 173.750 1.643 RESID 37 (N): CA 53.833 53.833 53.318 0.515 RESID 37 (N): CB 40.513 40.513 37.525 2.988 RESID 37 (N): H 8.346 8.346 8.435 -0.089 RESID 38 (L): N 126.809 126.809 119.393 7.416 RESID 38 (L): HA 4.998 4.998 5.627 -0.629 RESID 38 (L): C 175.770 175.770 175.301 0.469 RESID 38 (L): CA 55.014 55.014 52.772 2.242 RESID 38 (L): CB 45.066 45.066 45.792 -0.726 RESID 38 (L): H 8.469 8.469 7.668 0.801 RESID 39 (T): N 119.369 119.369 113.487 5.882 RESID 39 (T): HA 4.799 4.799 4.904 -0.105 RESID 39 (T): C 172.224 172.224 172.664 -0.440 RESID 39 (T): CA 61.958 61.958 60.666 1.292 RESID 39 (T): CB 70.327 70.327 72.107 -1.780 RESID 39 (T): H 8.849 8.849 8.857 -0.008 RESID 40 (I): N 125.490 125.490 123.557 1.933 RESID 40 (I): HA 4.520 4.520 4.389 0.131 RESID 40 (I): C 173.125 173.125 173.740 -0.615 RESID 40 (I): CA 61.181 61.181 60.329 0.852 RESID 40 (I): CB 37.450 37.450 40.374 -2.924 RESID 40 (I): H 8.562 8.562 7.931 0.631 RESID 41 (N): N 124.656 124.656 123.908 0.748 RESID 41 (N): HA 4.900 4.900 5.701 -0.801 RESID 41 (N): C 173.445 173.445 173.990 -0.545 RESID 41 (N): CA 52.079 52.079 51.619 0.460 RESID 41 (N): CB 42.116 42.116 42.456 -0.340 RESID 41 (N): H 9.173 9.173 8.789 0.384 RESID 42 (E): N 120.095 120.095 121.396 -1.301 RESID 42 (E): HA 5.385 5.385 5.312 0.073 RESID 42 (E): C 173.971 173.971 175.350 -1.379 RESID 42 (E): CA 54.130 54.130 54.715 -0.585 RESID 42 (E): CB 35.457 35.457 33.305 2.152 RESID 42 (E): H 7.741 7.741 8.246 -0.505 RESID 43 (R): N 127.178 127.178 121.267 5.911 RESID 43 (R): HA 5.033 5.033 4.794 0.239 RESID 43 (R): CA 52.695 52.695 52.354 0.341 RESID 43 (R): CB 32.488 32.488 32.189 0.299 RESID 43 (R): H 9.039 9.039 8.673 0.366 RESID 44 (P): HA 4.727 4.727 4.929 -0.202 RESID 44 (P): C 176.335 176.335 176.279 0.056 RESID 44 (P): CA 63.342 63.342 62.324 1.018 RESID 44 (P): CB 32.674 32.674 32.542 0.132 RESID 45 (S): N 117.089 117.089 119.329 -2.240 RESID 45 (S): HA 4.837 4.837 4.707 0.130 RESID 45 (S): C 174.334 174.334 174.932 -0.598 RESID 45 (S): CA 56.688 56.688 57.641 -0.953 RESID 45 (S): CB 64.628 64.628 65.105 -0.477 RESID 45 (S): H 8.497 8.497 8.977 -0.480 RESID 46 (A): N 126.901 126.901 130.474 -3.573 RESID 46 (A): HA 4.222 4.222 4.298 -0.076 RESID 46 (A): C 178.171 178.171 178.525 -0.354 RESID 46 (A): CA 54.088 54.088 54.053 0.035 RESID 46 (A): CB 18.592 18.592 18.600 -0.008 RESID 46 (A): H 8.780 8.780 8.844 -0.064 RESID 47 (R): N 117.860 117.860 117.416 0.444 RESID 47 (R): HA 4.410 4.410 4.121 0.289 RESID 47 (R): C 175.674 175.674 176.938 -1.264 RESID 47 (R): CA 56.252 56.252 58.327 -2.075 RESID 47 (R): CB 30.586 30.586 30.357 0.230 RESID 47 (R): H 8.381 8.381 7.965 0.416 RESID 48 (A): N 121.099 121.099 117.479 3.620 RESID 48 (A): HA 4.419 4.419 4.548 -0.129 RESID 48 (A): C 176.874 176.874 175.843 1.031 RESID 48 (A): CA 53.268 53.268 52.155 1.113 RESID 48 (A): CB 19.781 19.781 21.221 -1.440 RESID 48 (A): H 8.012 8.012 7.877 0.135 RESID 49 (G): N 106.126 106.126 107.253 -1.127 RESID 49 (G): C 172.803 172.803 172.061 0.742 RESID 49 (G): CA 44.490 44.490 45.956 -1.466 RESID 49 (G): H 7.946 7.946 8.523 -0.577 RESID 50 (S): N 113.972 113.972 116.358 -2.386 RESID 50 (S): HA 4.736 4.736 5.110 -0.374 RESID 50 (S): C 171.367 171.367 172.701 -1.334 RESID 50 (S): CA 57.165 57.165 56.209 0.956 RESID 50 (S): CB 66.797 66.797 66.195 0.602 RESID 50 (S): H 7.631 7.631 8.052 -0.421 RESID 51 (W): N 121.787 121.787 123.876 -2.089 RESID 51 (W): HA 4.856 4.856 4.117 0.739 RESID 51 (W): C 176.055 176.055 175.882 0.173 RESID 51 (W): CA 56.793 56.793 57.369 -0.576 RESID 51 (W): CB 30.534 30.534 30.378 0.155 RESID 51 (W): H 8.588 8.588 8.510 0.078 RESID 52 (I): N 126.898 126.898 124.778 2.120 RESID 52 (I): HA 5.071 5.071 4.802 0.269 RESID 52 (I): C 175.754 175.754 175.113 0.641 RESID 52 (I): CA 56.733 56.733 58.557 -1.824 RESID 52 (I): CB 38.355 38.355 38.295 0.060 RESID 52 (I): H 8.963 8.963 9.110 -0.147 RESID 53 (T): N 116.271 116.271 123.683 -7.412 RESID 53 (T): HA 5.095 5.095 4.783 0.312 RESID 53 (T): C 173.382 173.382 172.855 0.527 RESID 53 (T): CA 59.290 59.290 61.760 -2.470 RESID 53 (T): CB 71.819 71.819 70.811 1.008 RESID 53 (T): H 8.371 8.371 9.153 -0.782 RESID 54 (I): N 124.947 124.947 129.738 -4.791 RESID 54 (I): HA 5.183 5.183 5.046 0.137 RESID 54 (I): C 175.952 175.952 173.892 2.060 RESID 54 (I): CA 60.594 60.594 58.380 2.214 RESID 54 (I): CB 38.617 38.617 40.796 -2.179 RESID 54 (I): H 9.056 9.056 9.030 0.026 RESID 55 (T): N 118.298 118.298 123.147 -4.849 RESID 55 (T): HA 5.458 5.458 5.106 0.352 RESID 55 (T): C 173.980 173.980 173.571 0.409 RESID 55 (T): CA 58.717 58.717 59.778 -1.061 RESID 55 (T): CB 71.839 71.839 70.997 0.842 RESID 55 (T): H 9.250 9.250 8.869 0.381 RESID 56 (V): N 120.047 120.047 126.202 -6.155 RESID 56 (V): HA 4.420 4.420 4.670 -0.250 RESID 56 (V): C 176.226 176.226 176.497 -0.271 RESID 56 (V): CA 61.041 61.041 61.781 -0.740 RESID 56 (V): CB 33.761 33.761 31.995 1.766 RESID 56 (V): H 8.435 8.435 8.789 -0.354 RESID 57 (N): N 125.479 125.479 126.779 -1.300 RESID 57 (N): HA 4.195 4.195 4.258 -0.063 RESID 57 (N): C 175.026 175.026 175.647 -0.621 RESID 57 (N): CA 55.696 55.696 56.593 -0.897 RESID 57 (N): CB 36.999 36.999 37.361 -0.362 RESID 57 (N): H 9.199 9.199 9.232 -0.033 RESID 58 (Q): N 116.897 116.897 116.349 0.548 RESID 58 (Q): HA 4.186 4.186 4.493 -0.307 RESID 58 (Q): C 175.237 175.237 174.835 0.402 RESID 58 (Q): CA 56.839 56.839 55.480 1.359 RESID 58 (Q): CB 28.583 28.583 30.930 -2.347 RESID 58 (Q): H 8.576 8.576 8.225 0.351 RESID 59 (D): N 122.465 122.465 122.893 -0.428 RESID 59 (D): HA 4.716 4.716 4.890 -0.174 RESID 59 (D): C 175.302 175.302 174.489 0.813 RESID 59 (D): CA 54.133 54.133 53.741 0.392 RESID 59 (D): CB 41.453 41.453 44.052 -2.599 RESID 59 (D): H 8.343 8.343 8.271 0.072 RESID 60 (V): N 124.577 124.577 123.762 0.815 RESID 60 (V): HA 3.877 3.877 4.125 -0.248 RESID 60 (V): C 176.802 176.802 175.559 1.243 RESID 60 (V): CA 63.781 63.781 63.009 0.772 RESID 60 (V): CB 31.734 31.734 32.701 -0.967 RESID 60 (V): H 8.754 8.754 8.747 0.007 RESID 61 (I): N 123.852 123.852 124.458 -0.606 RESID 61 (I): HA 4.519 4.519 4.574 -0.055 RESID 61 (I): C 175.073 175.073 175.138 -0.065 RESID 61 (I): CA 60.599 60.599 61.227 -0.628 RESID 61 (I): CB 38.970 38.970 40.205 -1.235 RESID 61 (I): H 8.984 8.984 8.094 0.890 RESID 62 (F): N 119.927 119.927 121.024 -1.097 RESID 62 (F): HA 4.646 4.646 4.876 -0.230 RESID 62 (F): C 171.958 171.958 172.759 -0.801 RESID 62 (F): CA 58.371 58.371 57.129 1.242 RESID 62 (F): CB 42.810 42.810 42.774 0.036 RESID 62 (F): H 7.557 7.557 7.609 -0.052 RESID 63 (Q): N 125.524 125.524 122.695 2.829 RESID 63 (Q): HA 5.109 5.109 4.805 0.304 RESID 63 (Q): C 172.837 172.837 173.562 -0.725 RESID 63 (Q): CA 53.762 53.762 53.907 -0.145 RESID 63 (Q): CB 32.680 32.680 32.782 -0.102 RESID 63 (Q): H 7.389 7.389 7.718 -0.329 RESID 64 (T): N 115.981 115.981 114.791 1.190 RESID 64 (T): HA 4.428 4.428 4.525 -0.097 RESID 64 (T): C 169.980 169.980 172.131 -2.151 RESID 64 (T): CA 60.555 60.555 61.020 -0.465 RESID 64 (T): CB 69.083 69.083 71.743 -2.660 RESID 64 (T): H 8.588 8.588 8.756 -0.168 RESID 65 (F): N 125.997 125.997 123.617 2.380 RESID 65 (F): HA 4.414 4.414 4.679 -0.265 RESID 65 (F): C 173.940 173.940 174.630 -0.690 RESID 65 (F): CA 57.250 57.250 56.903 0.347 RESID 65 (F): CB 40.713 40.713 39.845 0.868 RESID 65 (F): H 8.054 8.054 8.310 -0.256 RESID 66 (L): N 127.935 127.935 126.126 1.809 RESID 66 (L): HA 4.452 4.452 4.612 -0.160 RESID 66 (L): C 174.502 174.502 175.413 -0.911 RESID 66 (L): CB 43.609 43.609 44.260 -0.651 RESID 66 (L): H 8.383 8.383 8.666 -0.283 RESID 67 (F): N 123.162 123.162 119.610 3.552 RESID 67 (F): HA 4.624 4.624 5.462 -0.838 RESID 67 (F): CB 39.127 39.127 40.616 -1.489 RESID 67 (F): H 8.285 8.285 8.794 -0.509 RESID 68 (P): HA 4.447 4.447 4.509 -0.062 RESID 68 (P): C 175.918 175.918 177.035 -1.117 RESID 68 (P): CA 61.623 61.623 64.079 -2.456 RESID 68 (P): CB 32.221 32.221 32.338 -0.117 RESID 69 (L): N 121.360 121.360 120.262 1.098 RESID 69 (L): HA 4.194 4.194 4.358 -0.164 RESID 69 (L): CA 55.251 55.251 55.935 -0.684 RESID 69 (L): CB 40.677 40.677 42.264 -1.587 RESID 69 (L): H 8.300 8.300 8.241 0.059 RESID 70 (K): N 123.012 123.012 117.769 5.243 RESID 70 (K): CA 55.700 55.700 55.690 0.010 RESID 70 (K): CB 29.720 29.720 33.052 -3.332 RESID 70 (K): H 8.156 8.156 7.889 0.267 RESID 71 (R): N 125.250 125.250 122.046 3.204 RESID 71 (R): C 179.581 179.581 176.813 2.768 RESID 71 (R): CA 57.218 57.218 56.198 1.020 RESID 71 (R): H 8.279 8.279 8.861 -0.582 RESID 72 (D): N 119.355 119.355 119.705 -0.350 RESID 72 (D): HA 4.746 4.746 4.494 0.252 RESID 72 (D): C 177.124 177.124 177.497 -0.373 RESID 72 (D): CA 55.673 55.673 56.191 -0.518 RESID 72 (D): CB 40.047 40.047 40.261 -0.214 RESID 72 (D): H 8.182 8.182 8.393 -0.211 RESID 73 (F): N 122.846 122.846 121.752 1.094 RESID 73 (F): HA 4.130 4.130 4.109 0.021 RESID 73 (F): C 176.729 176.729 176.824 -0.095 RESID 73 (F): CA 63.022 63.022 62.154 0.868 RESID 73 (F): CB 40.204 40.204 39.222 0.982 RESID 73 (F): H 8.197 8.197 8.230 -0.033 RESID 74 (E): N 118.652 118.652 118.588 0.064 RESID 74 (E): HA 3.844 3.844 3.903 -0.059 RESID 74 (E): C 179.310 179.310 178.724 0.586 RESID 74 (E): CA 60.651 60.651 59.726 0.925 RESID 74 (E): CB 28.649 28.649 29.388 -0.739 RESID 74 (E): H 9.098 9.098 9.037 0.061 RESID 75 (K): N 117.836 117.836 119.465 -1.629 RESID 75 (K): HA 4.079 4.079 4.088 -0.009 RESID 75 (K): C 179.312 179.312 179.336 -0.024 RESID 75 (K): CA 59.280 59.280 59.434 -0.155 RESID 75 (K): CB 32.343 32.343 32.231 0.112 RESID 75 (K): H 8.078 8.078 7.742 0.336 RESID 76 (T): N 118.581 118.581 117.555 1.026 RESID 76 (T): HA 4.168 4.168 4.151 0.017 RESID 76 (T): C 175.873 175.873 176.818 -0.945 RESID 76 (T): CA 67.009 67.009 66.924 0.085 RESID 76 (T): CB 68.404 68.404 68.574 -0.170 RESID 76 (T): H 8.031 8.031 8.366 -0.335 RESID 77 (V): N 122.994 122.994 121.720 1.274 RESID 77 (V): HA 3.392 3.392 3.539 -0.147 RESID 77 (V): C 177.137 177.137 177.583 -0.446 RESID 77 (V): CA 67.455 67.455 66.892 0.562 RESID 77 (V): CB 31.573 31.573 31.247 0.326 RESID 77 (V): H 7.999 7.999 8.159 -0.160 RESID 78 (V): N 117.994 117.994 118.946 -0.952 RESID 78 (V): HA 3.548 3.548 3.499 0.049 RESID 78 (V): C 177.830 177.830 177.547 0.283 RESID 78 (V): CA 67.274 67.274 66.436 0.838 RESID 78 (V): CB 31.743 31.743 31.291 0.452 RESID 78 (V): H 7.745 7.745 7.969 -0.224 RESID 79 (A): N 120.460 120.460 121.236 -0.776 RESID 79 (A): HA 4.180 4.180 4.077 0.103 RESID 79 (A): C 176.512 176.512 179.149 -2.637 RESID 79 (A): CA 55.101 55.101 54.940 0.161 RESID 79 (A): CB 18.170 18.170 18.108 0.062 RESID 79 (A): H 7.844 7.844 8.494 -0.650 RESID 80 (A): N 119.351 119.351 120.680 -1.329 RESID 80 (A): HA 2.996 2.996 3.788 -0.792 RESID 80 (A): C 180.805 180.805 179.470 1.335 RESID 80 (A): CA 54.657 54.657 54.952 -0.295 RESID 80 (A): CB 19.358 19.358 18.500 0.858 RESID 80 (A): H 8.178 8.178 8.071 0.107 RESID 81 (L): N 123.041 123.041 119.475 3.566 RESID 81 (L): HA 3.864 3.864 4.038 -0.174 RESID 81 (L): C 179.526 179.526 179.091 0.435 RESID 81 (L): CA 58.885 58.885 57.767 1.118 RESID 81 (L): CB 42.551 42.551 41.603 0.948 RESID 81 (L): H 8.469 8.469 7.260 1.209 RESID 82 (I): N 119.350 119.350 118.738 0.612 RESID 82 (I): HA 3.827 3.827 3.641 0.186 RESID 82 (I): C 179.375 179.375 178.140 1.235 RESID 82 (I): CA 64.579 64.579 65.336 -0.757 RESID 82 (I): CB 38.614 38.614 37.651 0.963 RESID 82 (I): H 7.988 7.988 7.313 0.675 RESID 83 (Q): N 118.033 118.033 118.410 -0.377 RESID 83 (Q): HA 4.193 4.193 3.919 0.274 RESID 83 (Q): C 179.932 179.932 178.623 1.309 RESID 83 (Q): CA 59.163 59.163 58.800 0.363 RESID 83 (Q): CB 28.694 28.694 27.997 0.697 RESID 83 (Q): H 8.665 8.665 8.248 0.416 RESID 84 (T): N 118.583 118.583 115.184 3.399 RESID 84 (T): HA 3.813 3.813 4.053 -0.240 RESID 84 (T): C 175.824 175.824 176.242 -0.418 RESID 84 (T): CA 68.515 68.515 67.599 0.916 RESID 84 (T): CB 67.514 67.514 68.802 -1.288 RESID 84 (T): H 8.355 8.355 8.190 0.165 RESID 85 (E): N 121.547 121.547 120.581 0.966 RESID 85 (E): HA 4.173 4.173 4.102 0.071 RESID 85 (E): C 178.637 178.637 178.507 0.130 RESID 85 (E): CA 60.376 60.376 59.157 1.219 RESID 85 (E): CB 29.212 29.212 28.857 0.355 RESID 85 (E): H 7.846 7.846 7.853 -0.007 RESID 86 (E): N 118.203 118.203 119.468 -1.265 RESID 86 (E): HA 4.104 4.104 4.031 0.073 RESID 86 (E): C 179.080 179.080 178.842 0.238 RESID 86 (E): CA 59.684 59.684 59.052 0.632 RESID 86 (E): CB 29.558 29.558 29.121 0.437 RESID 86 (E): H 8.154 8.154 8.538 -0.384 RESID 87 (A): N 121.242 121.242 121.369 -0.127 RESID 87 (A): HA 4.176 4.176 4.155 0.021 RESID 87 (A): C 181.299 181.299 179.376 1.923 RESID 87 (A): CA 55.216 55.216 54.776 0.440 RESID 87 (A): CB 19.233 19.233 18.649 0.584 RESID 87 (A): H 8.181 8.181 7.484 0.697 RESID 88 (L): N 119.086 119.086 117.896 1.190 RESID 88 (L): HA 3.997 3.997 4.087 -0.090 RESID 88 (L): C 179.526 179.526 178.228 1.298 RESID 88 (L): CA 57.548 57.548 56.105 1.443 RESID 88 (L): CB 41.244 41.244 41.444 -0.200 RESID 88 (L): H 8.379 8.379 7.430 0.949 RESID 89 (N): N 119.429 119.429 118.234 1.195 RESID 89 (N): HA 4.567 4.567 4.443 0.124 RESID 89 (N): C 177.117 177.117 176.578 0.539 RESID 89 (N): CA 56.004 56.004 56.896 -0.892 RESID 89 (N): CB 38.349 38.349 38.490 -0.141 RESID 89 (N): H 8.271 8.271 8.648 -0.377 RESID 90 (R): N 118.735 118.735 117.158 1.577 RESID 90 (R): HA 4.153 4.153 4.379 -0.226 RESID 90 (R): C 177.836 177.836 177.134 0.702 RESID 90 (R): CA 58.574 58.574 56.756 1.818 RESID 90 (R): CB 30.230 30.230 30.574 -0.344 RESID 90 (R): H 8.010 8.010 7.857 0.153 RESID 91 (R): N 118.976 118.976 118.799 0.177 RESID 91 (R): HA 4.209 4.209 4.234 -0.025 RESID 91 (R): C 177.455 177.455 177.875 -0.420 RESID 91 (R): CA 58.026 58.026 58.624 -0.598 RESID 91 (R): CB 30.787 30.787 31.216 -0.429 RESID 91 (R): H 7.833 7.833 7.683 0.150 RESID 92 (Q): N 118.834 118.834 115.295 3.539 RESID 92 (Q): HA 4.257 4.257 4.494 -0.237 RESID 92 (Q): C 177.362 177.362 177.907 -0.545 RESID 92 (Q): CA 57.488 57.488 56.750 0.738 RESID 92 (Q): CB 29.132 29.132 30.599 -1.468 RESID 92 (Q): H 7.988 7.988 8.184 -0.196 RESID 93 (I): N 120.499 120.499 122.027 -1.528 RESID 93 (I): HA 4.016 4.016 3.757 0.259 RESID 93 (I): C 177.002 177.002 177.053 -0.051 RESID 93 (I): CA 62.861 62.861 65.081 -2.220 RESID 93 (I): CB 38.568 38.568 37.410 1.158 RESID 93 (I): H 7.976 7.976 7.847 0.129 RESID 94 (N): N 120.172 120.172 118.518 1.654 RESID 94 (N): HA 4.639 4.639 4.346 0.293 RESID 94 (N): C 176.336 176.336 177.747 -1.411 RESID 94 (N): CA 54.317 54.317 56.760 -2.443 RESID 94 (N): CB 38.600 38.600 38.398 0.202 RESID 94 (N): H 8.272 8.272 8.168 0.103 RESID 95 (Q): N 120.288 120.288 119.020 1.268 RESID 95 (Q): HA 4.180 4.180 4.168 0.012 RESID 95 (Q): C 176.701 176.701 177.758 -1.057 RESID 95 (Q): CA 57.179 57.179 58.545 -1.366 RESID 95 (Q): CB 28.996 28.996 28.871 0.125 RESID 95 (Q): H 8.303 8.303 7.701 0.602 RESID 96 (A): N 123.219 123.219 123.140 0.079 RESID 96 (A): HA 4.261 4.261 4.251 0.010 RESID 96 (A): C 178.429 178.429 179.657 -1.228 RESID 96 (A): CA 53.432 53.432 54.734 -1.302 RESID 96 (A): CB 18.773 18.773 18.825 -0.052 RESID 96 (A): H 8.112 8.112 7.565 0.547 RESID 97 (L): N 119.452 119.452 116.093 3.359 RESID 97 (L): HA 4.301 4.301 4.159 0.142 RESID 97 (L): C 177.834 177.834 178.217 -0.383 RESID 97 (L): CA 55.746 55.746 57.673 -1.927 RESID 97 (L): CB 42.290 42.290 41.770 0.520 RESID 97 (L): H 7.932 7.932 8.320 -0.388 RESID 98 (L): N 121.124 121.124 120.229 0.895 RESID 98 (L): HA 4.377 4.377 4.425 -0.048 RESID 98 (L): C 177.729 177.729 178.580 -0.851 RESID 98 (L): CA 55.426 55.426 56.435 -1.009 RESID 98 (L): CB 42.406 42.406 42.449 -0.043 RESID 98 (L): H 7.947 7.947 7.303 0.644 RESID 99 (S): N 115.913 115.913 112.948 2.965 RESID 99 (S): HA 4.525 4.525 4.227 0.298 RESID 99 (S): C 174.980 174.980 175.791 -0.811 RESID 99 (S): CA 58.478 58.478 60.425 -1.947 RESID 99 (S): CB 63.839 63.839 63.073 0.766 RESID 99 (S): H 8.238 8.238 8.430 -0.192 RESID 100 (T): N 114.610 114.610 117.372 -2.762 RESID 100 (T): HA 4.361 4.361 4.193 0.168 RESID 100 (T): C 175.368 175.368 176.582 -1.214 RESID 100 (T): CA 62.195 62.195 64.763 -2.568 RESID 100 (T): CB 69.794 69.794 68.978 0.816 RESID 100 (T): H 8.140 8.140 7.679 0.461 RESID 101 (G): N 110.650 110.650 110.881 -0.231 RESID 101 (G): C 173.935 173.935 174.396 -0.461 RESID 101 (G): CA 45.493 45.493 44.351 1.142 RESID 101 (G): H 8.353 8.353 7.716 0.637 RESID 102 (D): N 120.512 120.512 120.721 -0.209 RESID 102 (D): HA 4.603 4.603 4.640 -0.037 RESID 102 (D): C 176.419 176.419 177.455 -1.036 RESID 102 (D): CA 54.291 54.291 54.463 -0.172 RESID 102 (D): CB 41.277 41.277 41.853 -0.576 RESID 102 (D): H 8.204 8.204 7.681 0.523 RESID 103 (L): N 122.331 122.331 119.196 3.135 RESID 103 (L): HA 4.258 4.258 4.184 0.074 RESID 103 (L): C 177.394 177.394 175.331 2.063 RESID 103 (L): CA 55.528 55.528 55.446 0.082 RESID 103 (L): CB 42.228 42.228 42.393 -0.165 RESID 103 (L): H 8.170 8.170 7.973 0.197 RESID 104 (A): N 123.139 123.139 120.655 2.484 RESID 104 (A): HA 4.200 4.200 4.488 -0.288 RESID 104 (A): C 177.730 177.730 177.370 0.360 RESID 104 (A): CA 52.774 52.774 51.924 0.850 RESID 104 (A): CB 19.005 19.005 19.459 -0.454 RESID 104 (A): H 8.150 8.150 8.413 -0.263 RESID 105 (H): N 117.105 117.105 118.381 -1.276 RESID 105 (H): HA 4.641 4.641 4.547 0.094 RESID 105 (H): C 174.414 174.414 175.531 -1.117 RESID 105 (H): CA 55.520 55.520 57.700 -2.180 RESID 105 (H): CB 29.278 29.278 29.991 -0.714 RESID 105 (H): H 8.239 8.239 8.223 0.016 RESID 106 (D): N 121.315 121.315 118.247 3.068 RESID 106 (D): HA 4.603 4.603 4.747 -0.144 RESID 106 (D): C 176.370 176.370 176.154 0.216 RESID 106 (D): CA 54.319 54.319 54.216 0.103 RESID 106 (D): CB 41.414 41.414 41.194 0.220 RESID 106 (D): H 8.298 8.298 8.225 0.073 RESID 107 (E): N 121.228 121.228 119.371 1.857 RESID 107 (E): HA 4.108 4.108 4.136 -0.028 RESID 107 (E): C 176.248 176.248 175.425 0.823 RESID 107 (E): CA 57.192 57.192 57.450 -0.258 RESID 107 (E): CB 30.095 30.095 30.015 0.080 RESID 107 (E): H 8.536 8.536 8.786 -0.250 N HA C CA CB H RESID 3 (E): -2.336 -0.384 1.075 0.441 0.338 0.099 RESID 4 (V): -2.122 -0.061 -0.272 0.605 -1.341 0.101 RESID 5 (E): -1.492 0.045 0.145 -0.377 2.046 -0.374 RESID 6 (V): 1.053 0.485 ----- -5.097 1.830 0.190 RESID 7 (P): ----- -0.188 1.073 0.947 -0.719 ----- RESID 8 (G): 2.828 ----- 0.990 0.652 ----- 0.132 RESID 9 (L): -0.474 -0.322 1.348 1.517 0.496 -0.513 RESID 10 (L): -0.727 0.732 0.609 -1.755 2.170 0.394 RESID 11 (T): 2.928 -0.157 -1.047 2.291 -1.423 0.905 RESID 12 (D): 1.407 0.397 0.216 0.263 1.050 0.454 RESID 13 (H): 5.143 0.838 1.535 -2.315 1.198 0.956 RESID 14 (T): 2.760 -0.108 0.365 2.561 -0.763 0.860 RESID 15 (V): -5.269 0.191 0.637 0.661 2.866 0.827 RESID 16 (S): 7.896 -0.589 -1.291 0.965 2.006 1.696 RESID 17 (S): -5.450 -0.195 0.954 1.109 -0.586 -0.011 RESID 18 (I): 5.957 -0.348 0.327 2.038 -0.870 0.272 RESID 19 (G): 3.359 ----- 0.094 -0.317 ----- -0.220 RESID 20 (H): -0.523 0.280 1.743 -0.480 -2.541 0.287 RESID 21 (D): 1.858 0.121 1.006 -0.041 -1.017 0.934 RESID 22 (F): 1.321 -0.028 -1.003 0.889 0.004 -0.135 RESID 23 (Y): -0.346 -0.265 0.202 0.066 -0.110 1.023 RESID 24 (R): 1.957 -0.159 -1.612 0.083 0.171 0.852 RESID 25 (A): -1.928 -0.003 0.377 0.029 0.782 -0.413 RESID 26 (F): -1.155 -0.388 0.283 0.699 0.899 0.250 RESID 27 (S): -1.399 -0.413 0.347 0.600 0.091 0.410 RESID 28 (D): -2.455 -0.079 -0.002 0.287 0.334 0.022 RESID 29 (K): -0.354 -0.019 -0.454 -0.147 2.621 -0.531 RESID 30 (W): -1.350 0.061 0.050 -0.792 0.273 0.027 RESID 31 (E): 3.146 0.196 0.454 0.044 -0.684 0.048 RESID 32 (S): -0.023 -0.537 0.382 -0.237 -0.855 -0.671 RESID 33 (D): 2.100 0.008 -0.489 -0.674 -0.587 -0.219 RESID 34 (Y): 3.495 -0.051 0.906 1.587 0.603 0.859 RESID 35 (T): 4.407 0.175 0.646 -1.731 0.645 -0.291 RESID 36 (G): 0.370 ----- -2.544 -0.498 ----- -0.727 RESID 37 (N): -1.626 0.226 1.643 0.515 2.988 -0.089 RESID 38 (L): 7.416 -0.629 0.469 2.242 -0.726 0.801 RESID 39 (T): 5.882 -0.105 -0.440 1.292 -1.780 -0.008 RESID 40 (I): 1.933 0.131 -0.615 0.852 -2.924 0.631 RESID 41 (N): 0.748 -0.801 -0.545 0.460 -0.340 0.384 RESID 42 (E): -1.301 0.073 -1.379 -0.585 2.152 -0.505 RESID 43 (R): 5.911 0.239 ----- 0.341 0.299 0.366 RESID 44 (P): ----- -0.202 0.056 1.018 0.132 ----- RESID 45 (S): -2.240 0.130 -0.598 -0.953 -0.477 -0.480 RESID 46 (A): -3.573 -0.076 -0.354 0.035 -0.008 -0.064 RESID 47 (R): 0.444 0.289 -1.264 -2.075 0.230 0.416 RESID 48 (A): 3.620 -0.129 1.031 1.113 -1.440 0.135 RESID 49 (G): -1.127 ----- 0.742 -1.466 ----- -0.577 RESID 50 (S): -2.386 -0.374 -1.334 0.956 0.602 -0.421 RESID 51 (W): -2.089 0.739 0.173 -0.576 0.155 0.078 RESID 52 (I): 2.120 0.269 0.641 -1.824 0.060 -0.147 RESID 53 (T): -7.412 0.312 0.527 -2.470 1.008 -0.782 RESID 54 (I): -4.791 0.137 2.060 2.214 -2.179 0.026 RESID 55 (T): -4.849 0.352 0.409 -1.061 0.842 0.381 RESID 56 (V): -6.155 -0.250 -0.271 -0.740 1.766 -0.354 RESID 57 (N): -1.300 -0.063 -0.621 -0.897 -0.362 -0.033 RESID 58 (Q): 0.548 -0.307 0.402 1.359 -2.347 0.351 RESID 59 (D): -0.428 -0.174 0.813 0.392 -2.599 0.072 RESID 60 (V): 0.815 -0.248 1.243 0.772 -0.967 0.007 RESID 61 (I): -0.606 -0.055 -0.065 -0.628 -1.235 0.890 RESID 62 (F): -1.097 -0.230 -0.801 1.242 0.036 -0.052 RESID 63 (Q): 2.829 0.304 -0.725 -0.145 -0.102 -0.329 RESID 64 (T): 1.190 -0.097 -2.151 -0.465 -2.660 -0.168 RESID 65 (F): 2.380 -0.265 -0.690 0.347 0.868 -0.256 RESID 66 (L): 1.809 -0.160 -0.911 ----- -0.651 -0.283 RESID 67 (F): 3.552 -0.838 ----- ----- -1.489 -0.509 RESID 68 (P): ----- -0.062 -1.117 -2.456 -0.117 ----- RESID 69 (L): 1.098 -0.164 ----- -0.684 -1.587 0.059 RESID 70 (K): 5.243 ----- ----- 0.010 -3.332 0.267 RESID 71 (R): 3.204 ----- 2.768 1.020 ----- -0.582 RESID 72 (D): -0.350 0.252 -0.373 -0.518 -0.214 -0.211 RESID 73 (F): 1.094 0.021 -0.095 0.868 0.982 -0.033 RESID 74 (E): 0.064 -0.059 0.586 0.925 -0.739 0.061 RESID 75 (K): -1.629 -0.009 -0.024 -0.155 0.112 0.336 RESID 76 (T): 1.026 0.017 -0.945 0.085 -0.170 -0.335 RESID 77 (V): 1.274 -0.147 -0.446 0.562 0.326 -0.160 RESID 78 (V): -0.952 0.049 0.283 0.838 0.452 -0.224 RESID 79 (A): -0.776 0.103 -2.637 0.161 0.062 -0.650 RESID 80 (A): -1.329 -0.792 1.335 -0.295 0.858 0.107 RESID 81 (L): 3.566 -0.174 0.435 1.118 0.948 1.209 RESID 82 (I): 0.612 0.186 1.235 -0.757 0.963 0.675 RESID 83 (Q): -0.377 0.274 1.309 0.363 0.697 0.416 RESID 84 (T): 3.399 -0.240 -0.418 0.916 -1.288 0.165 RESID 85 (E): 0.966 0.071 0.130 1.219 0.355 -0.007 RESID 86 (E): -1.265 0.073 0.238 0.632 0.437 -0.384 RESID 87 (A): -0.127 0.021 1.923 0.440 0.584 0.697 RESID 88 (L): 1.190 -0.090 1.298 1.443 -0.200 0.949 RESID 89 (N): 1.195 0.124 0.539 -0.892 -0.141 -0.377 RESID 90 (R): 1.577 -0.226 0.702 1.818 -0.344 0.153 RESID 91 (R): 0.177 -0.025 -0.420 -0.598 -0.429 0.150 RESID 92 (Q): 3.539 -0.237 -0.545 0.738 -1.468 -0.196 RESID 93 (I): -1.528 0.259 -0.051 -2.220 1.158 0.129 RESID 94 (N): 1.654 0.293 -1.411 -2.443 0.202 0.103 RESID 95 (Q): 1.268 0.012 -1.057 -1.366 0.125 0.602 RESID 96 (A): 0.079 0.010 -1.228 -1.302 -0.052 0.547 RESID 97 (L): 3.359 0.142 -0.383 -1.927 0.520 -0.388 RESID 98 (L): 0.895 -0.048 -0.851 -1.009 -0.043 0.644 RESID 99 (S): 2.965 0.298 -0.811 -1.947 0.766 -0.192 RESID 100 (T): -2.762 0.168 -1.214 -2.568 0.816 0.461 RESID 101 (G): -0.231 ----- -0.461 1.142 ----- 0.637 RESID 102 (D): -0.209 -0.037 -1.036 -0.172 -0.576 0.523 RESID 103 (L): 3.135 0.074 2.063 0.082 -0.165 0.197 RESID 104 (A): 2.484 -0.288 0.360 0.850 -0.454 -0.263 RESID 105 (H): -1.276 0.094 -1.117 -2.180 -0.714 0.016 RESID 106 (D): 3.068 -0.144 0.216 0.103 0.220 0.073 RESID 107 (E): 1.857 -0.028 0.823 -0.258 0.080 -0.250 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 103 Average Difference: -0.593 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 109 Average Difference: 0.025 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 101 Average Difference: -0.052 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 104 Average Difference: 0.025 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 100 Average Difference: 0.049 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 103 Average Difference: -0.117 +/- 0.477 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 119.413 119.413 119.346 0.067 RESID 2 (V): HA 4.132 4.132 4.289 -0.157 RESID 2 (V): C 175.957 175.957 175.376 0.581 RESID 2 (V): CA 62.517 62.517 61.697 0.820 RESID 2 (V): CB 32.676 32.676 34.034 -1.358 RESID 2 (V): H 8.453 8.453 8.227 0.226 RESID 3 (E): N 125.255 125.255 122.963 2.292 RESID 3 (E): HA 4.348 4.348 3.988 0.360 RESID 3 (E): C 176.154 176.154 175.131 1.023 RESID 3 (E): CA 56.469 56.469 56.506 -0.037 RESID 3 (E): CB 30.382 30.382 29.379 1.003 RESID 3 (E): H 8.587 8.587 8.613 -0.026 RESID 4 (V): N 121.132 121.132 119.385 1.747 RESID 4 (V): HA 4.121 4.121 4.169 -0.048 RESID 4 (V): C 175.762 175.762 177.022 -1.260 RESID 4 (V): CA 62.028 62.028 61.974 0.054 RESID 4 (V): CB 33.056 33.056 33.025 0.031 RESID 4 (V): H 8.172 8.172 7.784 0.388 RESID 5 (E): N 125.223 125.223 125.024 0.199 RESID 5 (E): HA 4.324 4.324 4.234 0.090 RESID 5 (E): C 176.006 176.006 176.182 -0.176 RESID 5 (E): CA 56.389 56.389 56.746 -0.357 RESID 5 (E): CB 30.419 30.419 27.847 2.572 RESID 5 (E): H 8.472 8.472 8.747 -0.275 RESID 6 (V): N 123.435 123.435 121.073 2.362 RESID 6 (V): HA 4.436 4.436 3.963 0.473 RESID 6 (V): CA 59.746 59.746 64.580 -4.834 RESID 6 (V): CB 32.738 32.738 30.881 1.857 RESID 6 (V): H 8.288 8.288 8.040 0.248 RESID 7 (P): HA 4.436 4.436 4.610 -0.174 RESID 7 (P): C 177.461 177.461 176.486 0.975 RESID 7 (P): CA 63.345 63.345 62.299 1.046 RESID 7 (P): CB 32.304 32.304 32.752 -0.448 RESID 8 (G): N 108.925 108.925 106.461 2.464 RESID 8 (G): C 173.995 173.995 173.336 0.659 RESID 8 (G): CA 45.426 45.426 44.873 0.553 RESID 8 (G): H 8.334 8.334 8.228 0.106 RESID 9 (L): N 121.559 121.559 121.194 0.365 RESID 9 (L): HA 4.459 4.459 4.755 -0.296 RESID 9 (L): C 176.870 176.870 175.753 1.117 RESID 9 (L): CA 55.621 55.621 54.406 1.215 RESID 9 (L): CB 43.048 43.048 42.199 0.849 RESID 9 (L): H 8.150 8.150 8.490 -0.340 RESID 10 (L): N 122.690 122.690 123.613 -0.923 RESID 10 (L): HA 5.161 5.161 4.459 0.702 RESID 10 (L): C 177.427 177.427 177.031 0.396 RESID 10 (L): CA 53.862 53.862 55.465 -1.603 RESID 10 (L): CB 43.648 43.648 41.331 2.317 RESID 10 (L): H 8.348 8.348 7.946 0.402 RESID 11 (T): N 124.118 124.118 121.034 3.084 RESID 11 (T): HA 4.295 4.295 4.442 -0.147 RESID 11 (T): C 172.853 172.853 173.879 -1.026 RESID 11 (T): CA 63.577 63.577 61.242 2.335 RESID 11 (T): CB 69.325 69.325 70.836 -1.511 RESID 11 (T): H 9.186 9.186 8.249 0.937 RESID 12 (D): N 127.226 127.226 125.692 1.534 RESID 12 (D): HA 4.297 4.297 3.810 0.487 RESID 12 (D): C 176.060 176.060 175.878 0.182 RESID 12 (D): CA 53.779 53.779 53.594 0.185 RESID 12 (D): CB 39.044 39.044 37.968 1.077 RESID 12 (D): H 8.880 8.880 8.413 0.467 RESID 13 (H): N 127.146 127.146 121.933 5.213 RESID 13 (H): HA 5.308 5.308 4.490 0.818 RESID 13 (H): C 175.365 175.365 173.858 1.507 RESID 13 (H): CA 53.158 53.158 55.498 -2.340 RESID 13 (H): CB 28.954 28.954 27.797 1.157 RESID 13 (H): H 8.867 8.867 7.915 0.952 RESID 14 (T): N 112.885 112.885 110.113 2.772 RESID 14 (T): HA 4.522 4.522 4.646 -0.124 RESID 14 (T): C 174.626 174.626 174.332 0.294 RESID 14 (T): CA 63.245 63.245 60.663 2.582 RESID 14 (T): CB 70.178 70.178 70.972 -0.794 RESID 14 (T): H 8.583 8.583 7.716 0.867 RESID 15 (V): N 113.207 113.207 120.078 -6.871 RESID 15 (V): HA 4.645 4.645 4.567 0.078 RESID 15 (V): C 175.216 175.216 174.472 0.744 RESID 15 (V): CA 62.263 62.263 61.288 0.975 RESID 15 (V): CB 35.380 35.380 32.778 2.602 RESID 15 (V): H 9.104 9.104 8.331 0.773 RESID 16 (S): N 122.970 122.970 115.060 7.910 RESID 16 (S): HA 4.196 4.196 4.704 -0.508 RESID 16 (S): C 174.515 174.515 175.734 -1.219 RESID 16 (S): CA 57.126 57.126 55.808 1.318 RESID 16 (S): CB 67.073 67.073 65.368 1.705 RESID 16 (S): H 9.340 9.340 7.688 1.652 RESID 17 (S): N 116.643 116.643 122.241 -5.598 RESID 17 (S): HA 4.157 4.157 4.300 -0.143 RESID 17 (S): C 176.576 176.576 175.757 0.819 RESID 17 (S): CA 62.451 62.451 61.544 0.907 RESID 17 (S): CB 62.539 62.539 63.021 -0.482 RESID 17 (S): H 8.926 8.926 8.913 0.013 RESID 18 (I): N 120.198 120.198 114.336 5.862 RESID 18 (I): HA 4.071 4.071 4.387 -0.316 RESID 18 (I): C 177.925 177.925 177.580 0.345 RESID 18 (I): CA 64.381 64.381 62.428 1.953 RESID 18 (I): CB 37.580 37.580 38.106 -0.526 RESID 18 (I): H 7.848 7.848 7.510 0.338 RESID 19 (G): N 111.905 111.905 108.690 3.215 RESID 19 (G): C 176.153 176.153 176.185 -0.032 RESID 19 (G): CA 46.840 46.840 47.233 -0.392 RESID 19 (G): H 7.921 7.921 8.173 -0.252 RESID 20 (H): N 120.808 120.808 121.357 -0.549 RESID 20 (H): HA 4.762 4.762 4.556 0.206 RESID 20 (H): C 178.606 178.606 177.139 1.467 RESID 20 (H): CA 57.858 57.858 59.369 -1.511 RESID 20 (H): CB 27.715 27.715 30.201 -2.486 RESID 20 (H): H 8.842 8.842 8.572 0.270 RESID 21 (D): N 121.572 121.572 119.694 1.878 RESID 21 (D): HA 4.534 4.534 4.461 0.073 RESID 21 (D): C 179.630 179.630 178.587 1.043 RESID 21 (D): CA 57.505 57.505 57.073 0.432 RESID 21 (D): CB 39.765 39.765 40.323 -0.558 RESID 21 (D): H 8.592 8.592 7.728 0.864 RESID 22 (F): N 123.889 123.889 122.579 1.310 RESID 22 (F): HA 4.095 4.095 4.127 -0.032 RESID 22 (F): C 175.647 175.647 176.717 -1.070 RESID 22 (F): CA 62.928 62.928 62.120 0.808 RESID 22 (F): CB 39.147 39.147 39.348 -0.201 RESID 22 (F): H 8.790 8.790 8.914 -0.124 RESID 23 (Y): N 119.855 119.855 120.125 -0.270 RESID 23 (Y): HA 3.781 3.781 3.985 -0.204 RESID 23 (Y): C 177.585 177.585 177.325 0.260 RESID 23 (Y): CA 62.973 62.973 62.771 0.202 RESID 23 (Y): CB 38.379 38.379 38.329 0.050 RESID 23 (Y): H 9.008 9.008 7.943 1.065 RESID 24 (R): N 120.673 120.673 118.547 2.126 RESID 24 (R): HA 3.718 3.718 3.806 -0.088 RESID 24 (R): C 177.149 177.149 178.696 -1.547 RESID 24 (R): CA 59.360 59.360 59.180 0.180 RESID 24 (R): CB 30.434 30.434 30.232 0.202 RESID 24 (R): H 8.576 8.576 7.594 0.982 RESID 25 (A): N 120.718 120.718 122.713 -1.995 RESID 25 (A): HA 4.111 4.111 4.096 0.015 RESID 25 (A): C 179.502 179.502 179.145 0.357 RESID 25 (A): CA 54.810 54.810 54.786 0.024 RESID 25 (A): CB 19.390 19.390 18.572 0.818 RESID 25 (A): H 8.080 8.080 8.425 -0.345 RESID 26 (F): N 118.193 118.193 119.286 -1.093 RESID 26 (F): HA 3.498 3.498 3.865 -0.367 RESID 26 (F): C 177.120 177.120 176.800 0.320 RESID 26 (F): CA 61.297 61.297 60.553 0.744 RESID 26 (F): CB 39.907 39.907 39.002 0.905 RESID 26 (F): H 8.467 8.467 8.200 0.267 RESID 27 (S): N 112.572 112.572 113.952 -1.380 RESID 27 (S): HA 3.845 3.845 4.238 -0.393 RESID 27 (S): C 176.828 176.828 176.477 0.351 RESID 27 (S): CA 61.656 61.656 61.020 0.636 RESID 27 (S): CB 62.952 62.952 62.852 0.100 RESID 27 (S): H 8.477 8.477 8.010 0.467 RESID 28 (D): N 119.022 119.022 121.526 -2.504 RESID 28 (D): HA 4.424 4.424 4.486 -0.062 RESID 28 (D): C 177.325 177.325 177.334 -0.009 RESID 28 (D): CA 56.657 56.657 56.390 0.267 RESID 28 (D): CB 41.274 41.274 40.925 0.349 RESID 28 (D): H 8.019 8.019 8.067 -0.048 RESID 29 (K): N 115.330 115.330 115.621 -0.291 RESID 29 (K): HA 4.359 4.359 4.362 -0.003 RESID 29 (K): C 175.910 175.910 176.340 -0.430 RESID 29 (K): CA 55.164 55.164 55.306 -0.142 RESID 29 (K): CB 35.310 35.310 32.668 2.642 RESID 29 (K): H 6.910 6.910 7.520 -0.610 RESID 30 (W): N 122.847 122.847 123.611 -0.764 RESID 30 (W): HA 4.177 4.177 4.091 0.086 RESID 30 (W): C 175.188 175.188 175.081 0.107 RESID 30 (W): CA 58.041 58.041 58.792 -0.751 RESID 30 (W): CB 29.920 29.920 29.604 0.316 RESID 30 (W): H 7.638 7.638 7.573 0.065 RESID 31 (E): N 128.182 128.182 125.721 2.461 RESID 31 (E): HA 4.159 4.159 3.990 0.169 RESID 31 (E): C 173.960 173.960 173.441 0.519 RESID 31 (E): CA 55.114 55.114 55.588 -0.474 RESID 31 (E): CB 31.083 31.083 31.286 -0.203 RESID 31 (E): H 7.426 7.426 7.311 0.115 RESID 32 (S): N 115.672 115.672 117.092 -1.420 RESID 32 (S): HA 4.100 4.100 4.644 -0.544 RESID 32 (S): C 173.864 173.864 173.507 0.357 RESID 32 (S): CA 57.344 57.344 57.662 -0.318 RESID 32 (S): CB 64.220 64.220 65.207 -0.987 RESID 32 (S): H 7.276 7.276 7.984 -0.708 RESID 33 (D): N 123.759 123.759 121.835 1.924 RESID 33 (D): HA 4.623 4.623 4.675 -0.052 RESID 33 (D): C 176.175 176.175 176.410 -0.235 RESID 33 (D): CA 54.129 54.129 54.779 -0.650 RESID 33 (D): CB 40.610 40.610 41.244 -0.634 RESID 33 (D): H 8.429 8.429 8.679 -0.250 RESID 34 (Y): N 122.283 122.283 118.517 3.766 RESID 34 (Y): HA 4.574 4.574 4.633 -0.059 RESID 34 (Y): C 177.025 177.025 176.099 0.926 RESID 34 (Y): CA 58.817 58.817 57.587 1.230 RESID 34 (Y): CB 39.134 39.134 38.860 0.274 RESID 34 (Y): H 8.649 8.649 7.798 0.851 RESID 35 (T): N 116.852 116.852 112.400 4.452 RESID 35 (T): HA 4.311 4.311 4.149 0.162 RESID 35 (T): C 174.704 174.704 174.151 0.553 RESID 35 (T): CA 61.364 61.364 63.068 -1.704 RESID 35 (T): CB 69.454 69.454 68.831 0.623 RESID 35 (T): H 8.067 8.067 8.415 -0.348 RESID 36 (G): N 107.698 107.698 107.528 0.170 RESID 36 (G): C 171.455 171.455 174.250 -2.795 RESID 36 (G): CA 44.518 44.518 45.090 -0.572 RESID 36 (G): H 5.732 5.732 6.623 -0.891 RESID 37 (N): N 117.424 117.424 118.927 -1.503 RESID 37 (N): HA 4.985 4.985 4.721 0.264 RESID 37 (N): C 175.393 175.393 173.676 1.717 RESID 37 (N): CA 53.833 53.833 53.269 0.564 RESID 37 (N): CB 40.513 40.513 37.231 3.282 RESID 37 (N): H 8.346 8.346 8.535 -0.189 RESID 38 (L): N 126.809 126.809 118.496 8.313 RESID 38 (L): HA 4.998 4.998 5.664 -0.666 RESID 38 (L): C 175.770 175.770 175.401 0.369 RESID 38 (L): CA 55.014 55.014 52.849 2.165 RESID 38 (L): CB 45.066 45.066 45.505 -0.439 RESID 38 (L): H 8.469 8.469 7.781 0.688 RESID 39 (T): N 119.369 119.369 114.302 5.067 RESID 39 (T): HA 4.799 4.799 4.919 -0.120 RESID 39 (T): C 172.224 172.224 172.679 -0.455 RESID 39 (T): CA 61.958 61.958 60.526 1.433 RESID 39 (T): CB 70.327 70.327 72.136 -1.809 RESID 39 (T): H 8.849 8.849 8.886 -0.037 RESID 40 (I): N 125.490 125.490 123.755 1.735 RESID 40 (I): HA 4.520 4.520 4.337 0.183 RESID 40 (I): C 173.125 173.125 173.691 -0.566 RESID 40 (I): CA 61.181 61.181 60.393 0.788 RESID 40 (I): CB 37.450 37.450 40.068 -2.618 RESID 40 (I): H 8.562 8.562 7.921 0.641 RESID 41 (N): N 124.656 124.656 124.254 0.402 RESID 41 (N): HA 4.900 4.900 5.694 -0.794 RESID 41 (N): C 173.445 173.445 174.055 -0.610 RESID 41 (N): CA 52.079 52.079 51.589 0.490 RESID 41 (N): CB 42.116 42.116 42.338 -0.222 RESID 41 (N): H 9.173 9.173 8.707 0.466 RESID 42 (E): N 120.095 120.095 121.964 -1.869 RESID 42 (E): HA 5.385 5.385 5.319 0.066 RESID 42 (E): C 173.971 173.971 175.235 -1.264 RESID 42 (E): CA 54.130 54.130 54.542 -0.412 RESID 42 (E): CB 35.457 35.457 33.608 1.849 RESID 42 (E): H 7.741 7.741 8.215 -0.474 RESID 43 (R): N 127.178 127.178 121.538 5.640 RESID 43 (R): HA 5.033 5.033 4.831 0.202 RESID 43 (R): CA 52.695 52.695 52.432 0.263 RESID 43 (R): CB 32.488 32.488 32.693 -0.205 RESID 43 (R): H 9.039 9.039 8.699 0.340 RESID 44 (P): HA 4.727 4.727 4.836 -0.109 RESID 44 (P): C 176.335 176.335 176.118 0.217 RESID 44 (P): CA 63.342 63.342 62.513 0.829 RESID 44 (P): CB 32.674 32.674 32.024 0.650 RESID 45 (S): N 117.089 117.089 122.586 -5.497 RESID 45 (S): HA 4.837 4.837 4.713 0.124 RESID 45 (S): C 174.334 174.334 174.502 -0.168 RESID 45 (S): CA 56.688 56.688 57.528 -0.840 RESID 45 (S): CB 64.628 64.628 64.901 -0.273 RESID 45 (S): H 8.497 8.497 8.926 -0.429 RESID 46 (A): N 126.901 126.901 128.164 -1.263 RESID 46 (A): HA 4.222 4.222 4.053 0.169 RESID 46 (A): C 178.171 178.171 178.456 -0.285 RESID 46 (A): CA 54.088 54.088 54.173 -0.085 RESID 46 (A): CB 18.592 18.592 18.943 -0.351 RESID 46 (A): H 8.780 8.780 8.718 0.062 RESID 47 (R): N 117.860 117.860 117.113 0.747 RESID 47 (R): HA 4.410 4.410 4.137 0.273 RESID 47 (R): C 175.674 175.674 176.455 -0.781 RESID 47 (R): CA 56.252 56.252 58.031 -1.779 RESID 47 (R): CB 30.586 30.586 29.581 1.005 RESID 47 (R): H 8.381 8.381 8.009 0.372 RESID 48 (A): N 121.099 121.099 117.440 3.659 RESID 48 (A): HA 4.419 4.419 4.571 -0.152 RESID 48 (A): C 176.874 176.874 175.844 1.030 RESID 48 (A): CA 53.268 53.268 52.132 1.136 RESID 48 (A): CB 19.781 19.781 21.356 -1.575 RESID 48 (A): H 8.012 8.012 8.058 -0.046 RESID 49 (G): N 106.126 106.126 107.250 -1.124 RESID 49 (G): C 172.803 172.803 172.089 0.714 RESID 49 (G): CA 44.490 44.490 45.971 -1.480 RESID 49 (G): H 7.946 7.946 8.519 -0.573 RESID 50 (S): N 113.972 113.972 116.397 -2.425 RESID 50 (S): HA 4.736 4.736 5.152 -0.416 RESID 50 (S): C 171.367 171.367 172.712 -1.345 RESID 50 (S): CA 57.165 57.165 56.172 0.993 RESID 50 (S): CB 66.797 66.797 66.228 0.568 RESID 50 (S): H 7.631 7.631 8.137 -0.506 RESID 51 (W): N 121.787 121.787 123.775 -1.988 RESID 51 (W): HA 4.856 4.856 4.094 0.762 RESID 51 (W): C 176.055 176.055 175.790 0.265 RESID 51 (W): CA 56.793 56.793 57.289 -0.496 RESID 51 (W): CB 30.534 30.534 30.448 0.086 RESID 51 (W): H 8.588 8.588 8.586 0.002 RESID 52 (I): N 126.898 126.898 124.781 2.117 RESID 52 (I): HA 5.071 5.071 4.806 0.265 RESID 52 (I): C 175.754 175.754 175.136 0.618 RESID 52 (I): CA 56.733 56.733 58.511 -1.778 RESID 52 (I): CB 38.355 38.355 38.238 0.117 RESID 52 (I): H 8.963 8.963 9.081 -0.118 RESID 53 (T): N 116.271 116.271 123.785 -7.514 RESID 53 (T): HA 5.095 5.095 4.751 0.344 RESID 53 (T): C 173.382 173.382 172.934 0.448 RESID 53 (T): CA 59.290 59.290 61.762 -2.472 RESID 53 (T): CB 71.819 71.819 70.695 1.124 RESID 53 (T): H 8.371 8.371 9.149 -0.778 RESID 54 (I): N 124.947 124.947 129.759 -4.812 RESID 54 (I): HA 5.183 5.183 5.034 0.149 RESID 54 (I): C 175.952 175.952 173.968 1.984 RESID 54 (I): CA 60.594 60.594 58.438 2.156 RESID 54 (I): CB 38.617 38.617 40.602 -1.985 RESID 54 (I): H 9.056 9.056 9.012 0.044 RESID 55 (T): N 118.298 118.298 123.281 -4.983 RESID 55 (T): HA 5.458 5.458 5.134 0.324 RESID 55 (T): C 173.980 173.980 173.686 0.294 RESID 55 (T): CA 58.717 58.717 59.686 -0.969 RESID 55 (T): CB 71.839 71.839 70.915 0.924 RESID 55 (T): H 9.250 9.250 8.941 0.309 RESID 56 (V): N 120.047 120.047 126.059 -6.012 RESID 56 (V): HA 4.420 4.420 4.670 -0.250 RESID 56 (V): C 176.226 176.226 176.530 -0.304 RESID 56 (V): CA 61.041 61.041 61.853 -0.812 RESID 56 (V): CB 33.761 33.761 31.909 1.852 RESID 56 (V): H 8.435 8.435 8.807 -0.372 RESID 57 (N): N 125.479 125.479 126.709 -1.230 RESID 57 (N): HA 4.195 4.195 4.261 -0.066 RESID 57 (N): C 175.026 175.026 175.685 -0.659 RESID 57 (N): CA 55.696 55.696 56.588 -0.892 RESID 57 (N): CB 36.999 36.999 37.303 -0.304 RESID 57 (N): H 9.199 9.199 9.341 -0.142 RESID 58 (Q): N 116.897 116.897 116.205 0.692 RESID 58 (Q): HA 4.186 4.186 4.490 -0.304 RESID 58 (Q): C 175.237 175.237 174.779 0.458 RESID 58 (Q): CA 56.839 56.839 55.488 1.351 RESID 58 (Q): CB 28.583 28.583 31.037 -2.454 RESID 58 (Q): H 8.576 8.576 8.253 0.323 RESID 59 (D): N 122.465 122.465 122.948 -0.483 RESID 59 (D): HA 4.716 4.716 4.919 -0.203 RESID 59 (D): C 175.302 175.302 174.597 0.705 RESID 59 (D): CA 54.133 54.133 53.810 0.323 RESID 59 (D): CB 41.453 41.453 44.121 -2.668 RESID 59 (D): H 8.343 8.343 8.208 0.135 RESID 60 (V): N 124.577 124.577 123.163 1.414 RESID 60 (V): HA 3.877 3.877 4.154 -0.277 RESID 60 (V): C 176.802 176.802 176.220 0.582 RESID 60 (V): CA 63.781 63.781 63.479 0.302 RESID 60 (V): CB 31.734 31.734 31.904 -0.170 RESID 60 (V): H 8.754 8.754 8.785 -0.031 RESID 61 (I): N 123.852 123.852 122.245 1.607 RESID 61 (I): HA 4.519 4.519 4.546 -0.027 RESID 61 (I): C 175.073 175.073 175.427 -0.354 RESID 61 (I): CA 60.599 60.599 61.327 -0.728 RESID 61 (I): CB 38.970 38.970 40.123 -1.153 RESID 61 (I): H 8.984 8.984 8.158 0.826 RESID 62 (F): N 119.927 119.927 120.584 -0.657 RESID 62 (F): HA 4.646 4.646 4.858 -0.212 RESID 62 (F): C 171.958 171.958 172.813 -0.855 RESID 62 (F): CA 58.371 58.371 57.271 1.100 RESID 62 (F): CB 42.810 42.810 42.755 0.055 RESID 62 (F): H 7.557 7.557 7.592 -0.035 RESID 63 (Q): N 125.524 125.524 122.737 2.787 RESID 63 (Q): HA 5.109 5.109 4.795 0.314 RESID 63 (Q): C 172.837 172.837 173.545 -0.708 RESID 63 (Q): CA 53.762 53.762 53.848 -0.086 RESID 63 (Q): CB 32.680 32.680 32.752 -0.071 RESID 63 (Q): H 7.389 7.389 7.699 -0.310 RESID 64 (T): N 115.981 115.981 114.453 1.528 RESID 64 (T): HA 4.428 4.428 4.566 -0.138 RESID 64 (T): C 169.980 169.980 171.979 -1.999 RESID 64 (T): CA 60.555 60.555 60.901 -0.346 RESID 64 (T): CB 69.083 69.083 71.140 -2.057 RESID 64 (T): H 8.588 8.588 8.677 -0.089 RESID 65 (F): N 125.997 125.997 123.676 2.321 RESID 65 (F): HA 4.414 4.414 4.572 -0.158 RESID 65 (F): C 173.940 173.940 174.482 -0.542 RESID 65 (F): CA 57.250 57.250 57.071 0.179 RESID 65 (F): CB 40.713 40.713 40.284 0.429 RESID 65 (F): H 8.054 8.054 8.247 -0.193 RESID 66 (L): N 127.935 127.935 126.171 1.764 RESID 66 (L): HA 4.452 4.452 4.643 -0.191 RESID 66 (L): C 174.502 174.502 175.125 -0.623 RESID 66 (L): CB 43.609 43.609 44.334 -0.725 RESID 66 (L): H 8.383 8.383 8.645 -0.262 RESID 67 (F): N 123.162 123.162 120.415 2.747 RESID 67 (F): HA 4.624 4.624 5.437 -0.813 RESID 67 (F): CB 39.127 39.127 40.763 -1.636 RESID 67 (F): H 8.285 8.285 9.165 -0.880 RESID 68 (P): HA 4.447 4.447 4.521 -0.074 RESID 68 (P): C 175.918 175.918 176.977 -1.059 RESID 68 (P): CA 61.623 61.623 63.990 -2.367 RESID 68 (P): CB 32.221 32.221 32.327 -0.106 RESID 69 (L): N 121.360 121.360 118.787 2.573 RESID 69 (L): HA 4.194 4.194 4.510 -0.316 RESID 69 (L): CA 55.251 55.251 54.824 0.427 RESID 69 (L): CB 40.677 40.677 42.098 -1.421 RESID 69 (L): H 8.300 8.300 8.192 0.108 RESID 70 (K): N 123.012 123.012 120.014 2.998 RESID 70 (K): CA 55.700 55.700 55.718 -0.018 RESID 70 (K): CB 29.720 29.720 33.941 -4.221 RESID 70 (K): H 8.156 8.156 7.496 0.660 RESID 71 (R): N 125.250 125.250 122.525 2.725 RESID 71 (R): C 179.581 179.581 176.596 2.985 RESID 71 (R): CA 57.218 57.218 56.390 0.828 RESID 71 (R): H 8.279 8.279 8.829 -0.550 RESID 72 (D): N 119.355 119.355 120.004 -0.649 RESID 72 (D): HA 4.746 4.746 4.599 0.147 RESID 72 (D): C 177.124 177.124 177.143 -0.019 RESID 72 (D): CA 55.673 55.673 54.311 1.362 RESID 72 (D): CB 40.047 40.047 40.022 0.025 RESID 72 (D): H 8.182 8.182 8.241 -0.059 RESID 73 (F): N 122.846 122.846 121.767 1.079 RESID 73 (F): HA 4.130 4.130 4.128 0.002 RESID 73 (F): C 176.729 176.729 176.789 -0.060 RESID 73 (F): CA 63.022 63.022 62.341 0.681 RESID 73 (F): CB 40.204 40.204 39.290 0.914 RESID 73 (F): H 8.197 8.197 8.027 0.170 RESID 74 (E): N 118.652 118.652 118.469 0.183 RESID 74 (E): HA 3.844 3.844 3.894 -0.050 RESID 74 (E): C 179.310 179.310 178.684 0.626 RESID 74 (E): CA 60.651 60.651 59.743 0.908 RESID 74 (E): CB 28.649 28.649 29.376 -0.727 RESID 74 (E): H 9.098 9.098 9.120 -0.022 RESID 75 (K): N 117.836 117.836 119.317 -1.481 RESID 75 (K): HA 4.079 4.079 4.096 -0.017 RESID 75 (K): C 179.312 179.312 179.288 0.024 RESID 75 (K): CA 59.280 59.280 59.317 -0.037 RESID 75 (K): CB 32.343 32.343 32.214 0.129 RESID 75 (K): H 8.078 8.078 7.704 0.374 RESID 76 (T): N 118.581 118.581 117.825 0.756 RESID 76 (T): HA 4.168 4.168 4.116 0.052 RESID 76 (T): C 175.873 175.873 176.767 -0.894 RESID 76 (T): CA 67.009 67.009 66.990 0.019 RESID 76 (T): CB 68.404 68.404 68.541 -0.137 RESID 76 (T): H 8.031 8.031 8.406 -0.375 RESID 77 (V): N 122.994 122.994 121.562 1.432 RESID 77 (V): HA 3.392 3.392 3.531 -0.139 RESID 77 (V): C 177.137 177.137 177.577 -0.440 RESID 77 (V): CA 67.455 67.455 66.878 0.577 RESID 77 (V): CB 31.573 31.573 31.232 0.341 RESID 77 (V): H 7.999 7.999 8.139 -0.141 RESID 78 (V): N 117.994 117.994 118.870 -0.876 RESID 78 (V): HA 3.548 3.548 3.466 0.082 RESID 78 (V): C 177.830 177.830 177.511 0.319 RESID 78 (V): CA 67.274 67.274 66.377 0.897 RESID 78 (V): CB 31.743 31.743 31.251 0.492 RESID 78 (V): H 7.745 7.745 7.901 -0.156 RESID 79 (A): N 120.460 120.460 121.206 -0.746 RESID 79 (A): HA 4.180 4.180 4.047 0.133 RESID 79 (A): C 176.512 176.512 179.143 -2.631 RESID 79 (A): CA 55.101 55.101 54.883 0.218 RESID 79 (A): CB 18.170 18.170 18.101 0.069 RESID 79 (A): H 7.844 7.844 8.413 -0.569 RESID 80 (A): N 119.351 119.351 120.628 -1.277 RESID 80 (A): HA 2.996 2.996 3.763 -0.767 RESID 80 (A): C 180.805 180.805 179.430 1.375 RESID 80 (A): CA 54.657 54.657 54.917 -0.260 RESID 80 (A): CB 19.358 19.358 18.492 0.866 RESID 80 (A): H 8.178 8.178 8.125 0.053 RESID 81 (L): N 123.041 123.041 119.460 3.581 RESID 81 (L): HA 3.864 3.864 4.009 -0.145 RESID 81 (L): C 179.526 179.526 179.044 0.482 RESID 81 (L): CA 58.885 58.885 57.748 1.137 RESID 81 (L): CB 42.551 42.551 41.574 0.977 RESID 81 (L): H 8.469 8.469 7.238 1.231 RESID 82 (I): N 119.350 119.350 118.639 0.711 RESID 82 (I): HA 3.827 3.827 3.610 0.217 RESID 82 (I): C 179.375 179.375 178.104 1.271 RESID 82 (I): CA 64.579 64.579 65.285 -0.706 RESID 82 (I): CB 38.614 38.614 37.586 1.028 RESID 82 (I): H 7.988 7.988 7.286 0.702 RESID 83 (Q): N 118.033 118.033 118.400 -0.367 RESID 83 (Q): HA 4.193 4.193 3.917 0.276 RESID 83 (Q): C 179.932 179.932 178.603 1.329 RESID 83 (Q): CA 59.163 59.163 58.770 0.393 RESID 83 (Q): CB 28.694 28.694 27.961 0.733 RESID 83 (Q): H 8.665 8.665 8.187 0.478 RESID 84 (T): N 118.583 118.583 116.173 2.410 RESID 84 (T): HA 3.813 3.813 4.074 -0.261 RESID 84 (T): C 175.824 175.824 176.220 -0.396 RESID 84 (T): CA 68.515 68.515 67.373 1.142 RESID 84 (T): CB 67.514 67.514 68.841 -1.327 RESID 84 (T): H 8.355 8.355 8.157 0.198 RESID 85 (E): N 121.547 121.547 120.596 0.951 RESID 85 (E): HA 4.173 4.173 4.079 0.094 RESID 85 (E): C 178.637 178.637 178.582 0.055 RESID 85 (E): CA 60.376 60.376 59.170 1.206 RESID 85 (E): CB 29.212 29.212 29.032 0.180 RESID 85 (E): H 7.846 7.846 7.733 0.113 RESID 86 (E): N 118.203 118.203 119.993 -1.790 RESID 86 (E): HA 4.104 4.104 4.072 0.032 RESID 86 (E): C 179.080 179.080 178.749 0.331 RESID 86 (E): CA 59.684 59.684 59.243 0.441 RESID 86 (E): CB 29.558 29.558 29.237 0.321 RESID 86 (E): H 8.154 8.154 8.510 -0.356 RESID 87 (A): N 121.242 121.242 121.041 0.201 RESID 87 (A): HA 4.176 4.176 4.143 0.033 RESID 87 (A): C 181.299 181.299 179.251 2.048 RESID 87 (A): CA 55.216 55.216 54.861 0.355 RESID 87 (A): CB 19.233 19.233 18.696 0.537 RESID 87 (A): H 8.181 8.181 7.494 0.687 RESID 88 (L): N 119.086 119.086 117.508 1.578 RESID 88 (L): HA 3.997 3.997 4.094 -0.097 RESID 88 (L): C 179.526 179.526 178.247 1.279 RESID 88 (L): CA 57.548 57.548 56.010 1.538 RESID 88 (L): CB 41.244 41.244 41.414 -0.170 RESID 88 (L): H 8.379 8.379 7.517 0.862 RESID 89 (N): N 119.429 119.429 118.560 0.869 RESID 89 (N): HA 4.567 4.567 4.465 0.102 RESID 89 (N): C 177.117 177.117 176.127 0.990 RESID 89 (N): CA 56.004 56.004 56.785 -0.781 RESID 89 (N): CB 38.349 38.349 38.611 -0.262 RESID 89 (N): H 8.271 8.271 8.534 -0.263 RESID 90 (R): N 118.735 118.735 116.201 2.534 RESID 90 (R): HA 4.153 4.153 4.411 -0.258 RESID 90 (R): C 177.836 177.836 176.818 1.018 RESID 90 (R): CA 58.574 58.574 56.396 2.178 RESID 90 (R): CB 30.230 30.230 30.594 -0.364 RESID 90 (R): H 8.010 8.010 8.067 -0.057 RESID 91 (R): N 118.976 118.976 118.896 0.080 RESID 91 (R): HA 4.209 4.209 4.263 -0.054 RESID 91 (R): C 177.455 177.455 177.822 -0.367 RESID 91 (R): CA 58.026 58.026 58.601 -0.575 RESID 91 (R): CB 30.787 30.787 31.307 -0.520 RESID 91 (R): H 7.833 7.833 7.777 0.056 RESID 92 (Q): N 118.834 118.834 115.425 3.409 RESID 92 (Q): HA 4.257 4.257 4.517 -0.260 RESID 92 (Q): C 177.362 177.362 177.583 -0.221 RESID 92 (Q): CA 57.488 57.488 56.832 0.656 RESID 92 (Q): CB 29.132 29.132 30.670 -1.538 RESID 92 (Q): H 7.988 7.988 8.111 -0.123 RESID 93 (I): N 120.499 120.499 121.972 -1.473 RESID 93 (I): HA 4.016 4.016 3.759 0.257 RESID 93 (I): C 177.002 177.002 177.245 -0.243 RESID 93 (I): CA 62.861 62.861 64.844 -1.983 RESID 93 (I): CB 38.568 38.568 37.551 1.017 RESID 93 (I): H 7.976 7.976 7.691 0.285 RESID 94 (N): N 120.172 120.172 118.654 1.518 RESID 94 (N): HA 4.639 4.639 4.316 0.323 RESID 94 (N): C 176.336 176.336 177.785 -1.449 RESID 94 (N): CA 54.317 54.317 57.040 -2.723 RESID 94 (N): CB 38.600 38.600 38.290 0.310 RESID 94 (N): H 8.272 8.272 8.267 0.005 RESID 95 (Q): N 120.288 120.288 119.004 1.284 RESID 95 (Q): HA 4.180 4.180 4.132 0.048 RESID 95 (Q): C 176.701 176.701 177.896 -1.195 RESID 95 (Q): CA 57.179 57.179 58.588 -1.409 RESID 95 (Q): CB 28.996 28.996 28.736 0.260 RESID 95 (Q): H 8.303 8.303 7.637 0.666 RESID 96 (A): N 123.219 123.219 122.753 0.466 RESID 96 (A): HA 4.261 4.261 4.134 0.127 RESID 96 (A): C 178.429 178.429 179.836 -1.407 RESID 96 (A): CA 53.432 53.432 55.018 -1.586 RESID 96 (A): CB 18.773 18.773 18.547 0.226 RESID 96 (A): H 8.112 8.112 7.533 0.579 RESID 97 (L): N 119.452 119.452 116.377 3.075 RESID 97 (L): HA 4.301 4.301 4.265 0.036 RESID 97 (L): C 177.834 177.834 178.437 -0.603 RESID 97 (L): CA 55.746 55.746 57.371 -1.625 RESID 97 (L): CB 42.290 42.290 41.413 0.877 RESID 97 (L): H 7.932 7.932 8.269 -0.337 RESID 98 (L): N 121.124 121.124 120.569 0.555 RESID 98 (L): HA 4.377 4.377 4.071 0.306 RESID 98 (L): C 177.729 177.729 179.032 -1.303 RESID 98 (L): CA 55.426 55.426 57.570 -2.144 RESID 98 (L): CB 42.406 42.406 41.686 0.720 RESID 98 (L): H 7.947 7.947 7.640 0.307 RESID 99 (S): N 115.913 115.913 115.245 0.668 RESID 99 (S): HA 4.525 4.525 4.242 0.283 RESID 99 (S): C 174.980 174.980 175.515 -0.535 RESID 99 (S): CA 58.478 58.478 60.964 -2.486 RESID 99 (S): CB 63.839 63.839 63.001 0.839 RESID 99 (S): H 8.238 8.238 8.435 -0.197 RESID 100 (T): N 114.610 114.610 115.686 -1.076 RESID 100 (T): HA 4.361 4.361 4.283 0.078 RESID 100 (T): C 175.368 175.368 175.447 -0.079 RESID 100 (T): CA 62.195 62.195 63.434 -1.239 RESID 100 (T): CB 69.794 69.794 69.198 0.596 RESID 100 (T): H 8.140 8.140 7.417 0.723 RESID 101 (G): N 110.650 110.650 108.919 1.731 RESID 101 (G): C 173.935 173.935 173.793 0.142 RESID 101 (G): CA 45.493 45.493 45.608 -0.115 RESID 101 (G): H 8.353 8.353 7.693 0.660 RESID 102 (D): N 120.512 120.512 118.935 1.577 RESID 102 (D): HA 4.603 4.603 4.907 -0.304 RESID 102 (D): C 176.419 176.419 175.591 0.828 RESID 102 (D): CA 54.291 54.291 53.302 0.989 RESID 102 (D): CB 41.277 41.277 44.797 -3.520 RESID 102 (D): H 8.204 8.204 7.869 0.335 RESID 103 (L): N 122.331 122.331 118.970 3.361 RESID 103 (L): HA 4.258 4.258 4.459 -0.201 RESID 103 (L): C 177.394 177.394 175.949 1.445 RESID 103 (L): CA 55.528 55.528 55.464 0.064 RESID 103 (L): CB 42.228 42.228 42.495 -0.267 RESID 103 (L): H 8.170 8.170 8.266 -0.096 RESID 104 (A): N 123.139 123.139 125.331 -2.192 RESID 104 (A): HA 4.200 4.200 4.536 -0.336 RESID 104 (A): C 177.730 177.730 176.440 1.290 RESID 104 (A): CA 52.774 52.774 52.228 0.546 RESID 104 (A): CB 19.005 19.005 19.652 -0.647 RESID 104 (A): H 8.150 8.150 8.404 -0.254 RESID 105 (H): N 117.105 117.105 119.136 -2.031 RESID 105 (H): HA 4.641 4.641 4.656 -0.015 RESID 105 (H): C 174.414 174.414 175.047 -0.633 RESID 105 (H): CA 55.520 55.520 56.363 -0.843 RESID 105 (H): CB 29.278 29.278 31.101 -1.823 RESID 105 (H): H 8.239 8.239 8.330 -0.091 RESID 106 (D): N 121.315 121.315 123.633 -2.318 RESID 106 (D): HA 4.603 4.603 4.619 -0.016 RESID 106 (D): C 176.370 176.370 176.224 0.146 RESID 106 (D): CA 54.319 54.319 55.090 -0.771 RESID 106 (D): CB 41.414 41.414 39.651 1.763 RESID 106 (D): H 8.298 8.298 8.878 -0.580 RESID 107 (E): N 121.228 121.228 119.070 2.158 RESID 107 (E): HA 4.108 4.108 4.068 0.040 RESID 107 (E): C 176.248 176.248 175.790 0.458 RESID 107 (E): CA 57.192 57.192 57.376 -0.184 RESID 107 (E): CB 30.095 30.095 30.194 -0.099 RESID 107 (E): H 8.536 8.536 7.971 0.565 N HA C CA CB H RESID 3 (E): 2.292 0.360 1.023 -0.037 1.003 -0.026 RESID 4 (V): 1.747 -0.048 -1.260 0.054 0.031 0.388 RESID 5 (E): 0.199 0.090 -0.176 -0.357 2.572 -0.275 RESID 6 (V): 2.362 0.473 ----- -4.834 1.857 0.248 RESID 7 (P): ----- -0.174 0.975 1.046 -0.448 ----- RESID 8 (G): 2.464 ----- 0.659 0.553 ----- 0.106 RESID 9 (L): 0.365 -0.296 1.117 1.215 0.849 -0.340 RESID 10 (L): -0.923 0.702 0.396 -1.603 2.317 0.402 RESID 11 (T): 3.084 -0.147 -1.026 2.335 -1.511 0.937 RESID 12 (D): 1.534 0.487 0.182 0.185 1.077 0.467 RESID 13 (H): 5.213 0.818 1.507 -2.340 1.157 0.952 RESID 14 (T): 2.772 -0.124 0.294 2.582 -0.794 0.867 RESID 15 (V): -6.871 0.078 0.744 0.975 2.602 0.773 RESID 16 (S): 7.910 -0.508 -1.219 1.318 1.705 1.652 RESID 17 (S): -5.598 -0.143 0.819 0.907 -0.482 0.013 RESID 18 (I): 5.862 -0.316 0.345 1.953 -0.526 0.338 RESID 19 (G): 3.215 ----- -0.032 -0.392 ----- -0.252 RESID 20 (H): -0.549 0.206 1.467 -1.511 -2.486 0.270 RESID 21 (D): 1.878 0.073 1.043 0.432 -0.558 0.864 RESID 22 (F): 1.310 -0.032 -1.070 0.808 -0.201 -0.124 RESID 23 (Y): -0.270 -0.204 0.260 0.202 0.050 1.065 RESID 24 (R): 2.126 -0.088 -1.547 0.180 0.202 0.982 RESID 25 (A): -1.995 0.015 0.357 0.024 0.818 -0.345 RESID 26 (F): -1.093 -0.367 0.320 0.744 0.905 0.267 RESID 27 (S): -1.380 -0.393 0.351 0.636 0.100 0.467 RESID 28 (D): -2.504 -0.062 -0.009 0.267 0.349 -0.048 RESID 29 (K): -0.291 -0.003 -0.430 -0.142 2.642 -0.610 RESID 30 (W): -0.764 0.086 0.107 -0.751 0.316 0.065 RESID 31 (E): 2.461 0.169 0.519 -0.474 -0.203 0.115 RESID 32 (S): -1.420 -0.544 0.357 -0.318 -0.987 -0.708 RESID 33 (D): 1.924 -0.052 -0.235 -0.650 -0.634 -0.250 RESID 34 (Y): 3.766 -0.059 0.926 1.230 0.274 0.851 RESID 35 (T): 4.452 0.162 0.553 -1.704 0.623 -0.348 RESID 36 (G): 0.170 ----- -2.795 -0.572 ----- -0.891 RESID 37 (N): -1.503 0.264 1.717 0.564 3.282 -0.189 RESID 38 (L): 8.313 -0.666 0.369 2.165 -0.439 0.688 RESID 39 (T): 5.067 -0.120 -0.455 1.433 -1.809 -0.037 RESID 40 (I): 1.735 0.183 -0.566 0.788 -2.618 0.641 RESID 41 (N): 0.402 -0.794 -0.610 0.490 -0.222 0.466 RESID 42 (E): -1.869 0.066 -1.264 -0.412 1.849 -0.474 RESID 43 (R): 5.640 0.202 ----- 0.263 -0.205 0.340 RESID 44 (P): ----- -0.109 0.217 0.829 0.650 ----- RESID 45 (S): -5.497 0.124 -0.168 -0.840 -0.273 -0.429 RESID 46 (A): -1.263 0.169 -0.285 -0.085 -0.351 0.062 RESID 47 (R): 0.747 0.273 -0.781 -1.779 1.005 0.372 RESID 48 (A): 3.659 -0.152 1.030 1.136 -1.575 -0.046 RESID 49 (G): -1.124 ----- 0.714 -1.480 ----- -0.573 RESID 50 (S): -2.425 -0.416 -1.345 0.993 0.568 -0.506 RESID 51 (W): -1.988 0.762 0.265 -0.496 0.086 0.002 RESID 52 (I): 2.117 0.265 0.618 -1.778 0.117 -0.118 RESID 53 (T): -7.514 0.344 0.448 -2.472 1.124 -0.778 RESID 54 (I): -4.812 0.149 1.984 2.156 -1.985 0.044 RESID 55 (T): -4.983 0.324 0.294 -0.969 0.924 0.309 RESID 56 (V): -6.012 -0.250 -0.304 -0.812 1.852 -0.372 RESID 57 (N): -1.230 -0.066 -0.659 -0.892 -0.304 -0.142 RESID 58 (Q): 0.692 -0.304 0.458 1.351 -2.454 0.323 RESID 59 (D): -0.483 -0.203 0.705 0.323 -2.668 0.135 RESID 60 (V): 1.414 -0.277 0.582 0.302 -0.170 -0.031 RESID 61 (I): 1.607 -0.027 -0.354 -0.728 -1.153 0.826 RESID 62 (F): -0.657 -0.212 -0.855 1.100 0.055 -0.035 RESID 63 (Q): 2.787 0.314 -0.708 -0.086 -0.071 -0.310 RESID 64 (T): 1.528 -0.138 -1.999 -0.346 -2.057 -0.089 RESID 65 (F): 2.321 -0.158 -0.542 0.179 0.429 -0.193 RESID 66 (L): 1.764 -0.191 -0.623 ----- -0.725 -0.262 RESID 67 (F): 2.747 -0.813 ----- ----- -1.636 -0.880 RESID 68 (P): ----- -0.074 -1.059 -2.367 -0.106 ----- RESID 69 (L): 2.573 -0.316 ----- 0.427 -1.421 0.108 RESID 70 (K): 2.998 ----- ----- -0.018 -4.221 0.660 RESID 71 (R): 2.725 ----- 2.985 0.828 ----- -0.550 RESID 72 (D): -0.649 0.147 -0.019 1.362 0.025 -0.059 RESID 73 (F): 1.079 0.002 -0.060 0.681 0.914 0.170 RESID 74 (E): 0.183 -0.050 0.626 0.908 -0.727 -0.022 RESID 75 (K): -1.481 -0.017 0.024 -0.037 0.129 0.374 RESID 76 (T): 0.756 0.052 -0.894 0.019 -0.137 -0.375 RESID 77 (V): 1.432 -0.139 -0.440 0.577 0.341 -0.141 RESID 78 (V): -0.876 0.082 0.319 0.897 0.492 -0.156 RESID 79 (A): -0.746 0.133 -2.631 0.218 0.069 -0.569 RESID 80 (A): -1.277 -0.767 1.375 -0.260 0.866 0.053 RESID 81 (L): 3.581 -0.145 0.482 1.137 0.977 1.231 RESID 82 (I): 0.711 0.217 1.271 -0.706 1.028 0.702 RESID 83 (Q): -0.367 0.276 1.329 0.393 0.733 0.478 RESID 84 (T): 2.410 -0.261 -0.396 1.142 -1.327 0.198 RESID 85 (E): 0.951 0.094 0.055 1.206 0.180 0.113 RESID 86 (E): -1.790 0.032 0.331 0.441 0.321 -0.356 RESID 87 (A): 0.201 0.033 2.048 0.355 0.537 0.687 RESID 88 (L): 1.578 -0.097 1.279 1.538 -0.170 0.862 RESID 89 (N): 0.869 0.102 0.990 -0.781 -0.262 -0.263 RESID 90 (R): 2.534 -0.258 1.018 2.178 -0.364 -0.057 RESID 91 (R): 0.080 -0.054 -0.367 -0.575 -0.520 0.056 RESID 92 (Q): 3.409 -0.260 -0.221 0.656 -1.538 -0.123 RESID 93 (I): -1.473 0.257 -0.243 -1.983 1.017 0.285 RESID 94 (N): 1.518 0.323 -1.449 -2.723 0.310 0.005 RESID 95 (Q): 1.284 0.048 -1.195 -1.409 0.260 0.666 RESID 96 (A): 0.466 0.127 -1.407 -1.586 0.226 0.579 RESID 97 (L): 3.075 0.036 -0.603 -1.625 0.877 -0.337 RESID 98 (L): 0.555 0.306 -1.303 -2.144 0.720 0.307 RESID 99 (S): 0.668 0.283 -0.535 -2.486 0.839 -0.197 RESID 100 (T): -1.076 0.078 -0.079 -1.239 0.596 0.723 RESID 101 (G): 1.731 ----- 0.142 -0.115 ----- 0.660 RESID 102 (D): 1.577 -0.304 0.828 0.989 -3.520 0.335 RESID 103 (L): 3.361 -0.201 1.445 0.064 -0.267 -0.096 RESID 104 (A): -2.192 -0.336 1.290 0.546 -0.647 -0.254 RESID 105 (H): -2.031 -0.015 -0.633 -0.843 -1.823 -0.091 RESID 106 (D): -2.318 -0.016 0.146 -0.771 1.763 -0.580 RESID 107 (E): 2.158 0.040 0.458 -0.184 -0.099 0.565 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 103 Average Difference: -0.611 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 109 Average Difference: 0.010 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 101 Average Difference: -0.078 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 104 Average Difference: 0.016 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 100 Average Difference: 0.014 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 103 Average Difference: -0.121 +/- 0.490 ppm