For BMRB entry 25137: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 126.432 -3.009 RESID 2 (A): HA 4.357 4.357 4.458 -0.101 RESID 2 (A): C 177.811 177.811 177.908 -0.097 RESID 2 (A): CA 52.652 52.652 52.678 -0.026 RESID 2 (A): CB 19.488 19.488 19.130 0.358 RESID 2 (A): H 7.983 7.983 8.311 -0.328 RESID 3 (M): N 119.390 119.390 117.792 1.598 RESID 3 (M): HA 4.482 4.482 4.409 0.073 RESID 3 (M): C 176.569 176.569 177.078 -0.509 RESID 3 (M): CA 55.570 55.570 56.069 -0.499 RESID 3 (M): CB 32.900 32.900 32.976 -0.076 RESID 3 (M): H 8.570 8.570 8.068 0.502 RESID 4 (G): N 110.130 110.130 107.419 2.711 RESID 4 (G): C 173.630 173.630 172.789 0.841 RESID 4 (G): CA 45.270 45.270 44.684 0.586 RESID 4 (G): H 8.370 8.370 7.659 0.711 RESID 5 (M): N 121.570 121.570 121.244 0.326 RESID 5 (M): HA 4.780 4.780 5.168 -0.388 RESID 5 (M): CA 53.630 53.630 52.260 1.370 RESID 5 (M): CB 33.140 33.140 32.545 0.594 RESID 5 (M): H 8.210 8.210 8.216 -0.006 RESID 6 (P): HA 4.505 4.505 4.597 -0.092 RESID 6 (P): C 174.520 174.520 175.683 -1.163 RESID 6 (P): CA 62.980 62.980 62.217 0.763 RESID 6 (P): CB 32.400 32.400 32.766 -0.366 RESID 7 (K): N 123.443 123.443 124.314 -0.871 RESID 7 (K): HA 5.000 5.000 4.631 0.369 RESID 7 (K): C 175.920 175.920 176.008 -0.088 RESID 7 (K): CA 54.911 54.911 55.260 -0.349 RESID 7 (K): CB 33.635 33.635 32.463 1.172 RESID 7 (K): H 9.675 9.675 9.216 0.459 RESID 8 (V): N 125.859 125.859 127.652 -1.793 RESID 8 (V): HA 4.723 4.723 4.983 -0.260 RESID 8 (V): C 174.630 174.630 174.283 0.347 RESID 8 (V): CA 59.726 59.726 61.182 -1.456 RESID 8 (V): CB 34.991 34.991 33.247 1.744 RESID 8 (V): H 8.851 8.851 9.097 -0.246 RESID 9 (L): N 127.114 127.114 129.383 -2.269 RESID 9 (L): HA 5.190 5.190 4.984 0.206 RESID 9 (L): C 174.090 174.090 174.589 -0.499 RESID 9 (L): CA 53.090 53.090 53.296 -0.206 RESID 9 (L): CB 45.007 45.007 44.405 0.602 RESID 9 (L): H 7.881 7.881 8.711 -0.830 RESID 10 (V): N 128.024 128.024 128.412 -0.388 RESID 10 (V): HA 4.647 4.647 4.633 0.014 RESID 10 (V): C 172.900 172.900 174.131 -1.231 RESID 10 (V): CA 61.206 61.206 61.873 -0.667 RESID 10 (V): CB 34.541 34.541 33.244 1.297 RESID 10 (V): H 8.952 8.952 9.187 -0.235 RESID 11 (L): N 128.979 128.979 130.095 -1.116 RESID 11 (L): HA 5.504 5.504 5.358 0.146 RESID 11 (L): C 174.450 174.450 175.393 -0.943 RESID 11 (L): CA 52.328 52.328 53.172 -0.844 RESID 11 (L): CB 45.000 45.000 41.477 3.522 RESID 11 (L): H 8.433 8.433 9.305 -0.872 RESID 12 (E): N 128.158 128.158 125.138 3.020 RESID 12 (E): HA 4.294 4.294 4.567 -0.273 RESID 12 (E): C 173.120 173.120 174.562 -1.442 RESID 12 (E): CA 56.964 56.964 56.223 0.741 RESID 12 (E): CB 32.201 32.201 32.930 -0.729 RESID 12 (E): H 8.532 8.532 8.470 0.062 RESID 13 (D): N 123.077 123.077 126.035 -2.958 RESID 13 (D): HA 4.659 4.659 4.575 0.084 RESID 13 (D): C 176.090 176.090 176.736 -0.646 RESID 13 (D): CA 55.140 55.140 54.782 0.358 RESID 13 (D): CB 40.524 40.524 41.610 -1.086 RESID 13 (D): H 8.803 8.803 8.763 0.040 RESID 14 (E): N 126.685 126.685 120.432 6.253 RESID 14 (E): HA 4.809 4.809 4.633 0.176 RESID 14 (E): CA 54.574 54.574 54.021 0.553 RESID 14 (E): CB 29.310 29.310 29.542 -0.232 RESID 14 (E): H 10.077 10.077 7.834 2.243 RESID 15 (P): HA 4.273 4.273 4.222 0.051 RESID 15 (P): C 179.110 179.110 178.140 0.970 RESID 15 (P): CA 65.472 65.472 65.499 -0.026 RESID 15 (P): CB 32.462 32.462 31.901 0.561 RESID 16 (L): N 118.358 118.358 118.878 -0.520 RESID 16 (L): HA 4.131 4.131 4.151 -0.020 RESID 16 (L): C 179.260 179.260 178.579 0.681 RESID 16 (L): CA 58.306 58.306 58.145 0.161 RESID 16 (L): CB 41.731 41.731 41.345 0.386 RESID 16 (L): H 8.851 8.851 8.172 0.679 RESID 17 (I): N 117.680 117.680 119.276 -1.596 RESID 17 (I): HA 3.832 3.832 3.626 0.206 RESID 17 (I): C 178.230 178.230 178.032 0.198 RESID 17 (I): CA 63.344 63.344 65.016 -1.672 RESID 17 (I): CB 36.564 36.564 37.382 -0.818 RESID 17 (I): H 6.886 6.886 7.418 -0.532 RESID 18 (A): N 122.321 122.321 122.968 -0.647 RESID 18 (A): HA 3.720 3.720 3.987 -0.267 RESID 18 (A): C 178.900 178.900 179.397 -0.497 RESID 18 (A): CA 55.890 55.890 55.548 0.342 RESID 18 (A): CB 18.165 18.165 18.210 -0.045 RESID 18 (A): H 7.988 7.988 8.525 -0.537 RESID 19 (M): N 115.807 115.807 118.450 -2.643 RESID 19 (M): HA 3.999 3.999 4.012 -0.013 RESID 19 (M): C 177.180 177.180 178.156 -0.976 RESID 19 (M): CA 58.144 58.144 59.792 -1.648 RESID 19 (M): CB 32.852 32.852 32.784 0.068 RESID 19 (M): H 8.204 8.204 8.555 -0.351 RESID 20 (N): N 117.843 117.843 118.828 -0.985 RESID 20 (N): HA 4.545 4.545 4.646 -0.101 RESID 20 (N): C 179.590 179.590 178.355 1.235 RESID 20 (N): CA 56.222 56.222 56.694 -0.472 RESID 20 (N): CB 38.005 38.005 38.930 -0.925 RESID 20 (N): H 7.839 7.839 8.183 -0.344 RESID 21 (L): N 121.749 121.749 121.703 0.046 RESID 21 (L): HA 4.055 4.055 4.074 -0.019 RESID 21 (L): C 177.750 177.750 178.728 -0.978 RESID 21 (L): CA 58.268 58.268 58.498 -0.230 RESID 21 (L): CB 42.605 42.605 41.970 0.635 RESID 21 (L): H 8.601 8.601 8.927 -0.326 RESID 22 (Q): N 120.991 120.991 119.599 1.392 RESID 22 (Q): HA 3.935 3.935 4.023 -0.088 RESID 22 (Q): C 178.070 178.070 178.589 -0.519 RESID 22 (Q): CA 60.463 60.463 59.642 0.821 RESID 22 (Q): CB 26.902 26.902 28.712 -1.810 RESID 22 (Q): H 8.749 8.749 8.368 0.381 RESID 23 (Y): N 117.446 117.446 118.845 -1.399 RESID 23 (Y): HA 4.517 4.517 4.251 0.266 RESID 23 (Y): C 178.210 178.210 178.296 -0.086 RESID 23 (Y): CA 59.425 59.425 61.697 -2.272 RESID 23 (Y): CB 36.975 36.975 38.048 -1.073 RESID 23 (Y): H 8.450 8.450 8.683 -0.233 RESID 24 (A): N 121.627 121.627 122.545 -0.918 RESID 24 (A): HA 4.100 4.100 4.015 0.085 RESID 24 (A): C 180.910 180.910 179.220 1.690 RESID 24 (A): CA 55.060 55.060 54.906 0.154 RESID 24 (A): CB 18.070 18.070 18.079 -0.009 RESID 24 (A): H 7.765 7.765 7.983 -0.218 RESID 25 (F): N 115.589 115.589 117.983 -2.394 RESID 25 (F): HA 3.940 3.940 4.107 -0.167 RESID 25 (F): C 179.090 179.090 178.571 0.519 RESID 25 (F): CA 63.453 63.453 62.554 0.899 RESID 25 (F): CB 39.484 39.484 38.861 0.623 RESID 25 (F): H 8.348 8.348 8.668 -0.320 RESID 26 (E): N 121.198 121.198 119.068 2.130 RESID 26 (E): HA 4.429 4.429 4.331 0.098 RESID 26 (E): C 181.680 181.680 178.637 3.043 RESID 26 (E): CA 59.737 59.737 58.709 1.028 RESID 26 (E): CB 28.925 28.925 29.440 -0.515 RESID 26 (E): H 8.822 8.822 8.453 0.369 RESID 27 (D): N 121.846 121.846 118.511 3.335 RESID 27 (D): HA 4.468 4.468 4.482 -0.014 RESID 27 (D): C 177.880 177.880 178.126 -0.246 RESID 27 (D): CA 56.996 56.996 56.563 0.433 RESID 27 (D): CB 40.640 40.640 41.020 -0.380 RESID 27 (D): H 8.424 8.424 7.916 0.508 RESID 28 (E): N 115.759 115.759 117.520 -1.761 RESID 28 (E): HA 4.331 4.331 4.345 -0.014 RESID 28 (E): C 176.460 176.460 176.831 -0.371 RESID 28 (E): CA 55.395 55.395 56.476 -1.081 RESID 28 (E): CB 30.264 30.264 29.900 0.364 RESID 28 (E): H 7.170 7.170 7.718 -0.548 RESID 29 (G): N 106.899 106.899 107.524 -0.625 RESID 29 (G): C 173.160 173.160 172.962 0.198 RESID 29 (G): CA 45.589 45.589 45.026 0.563 RESID 29 (G): H 7.889 7.889 7.490 0.399 RESID 30 (A): N 121.007 121.007 120.685 0.322 RESID 30 (A): HA 4.680 4.680 4.664 0.016 RESID 30 (A): C 175.880 175.880 174.958 0.922 RESID 30 (A): CA 50.666 50.666 50.951 -0.285 RESID 30 (A): CB 21.882 21.882 22.453 -0.571 RESID 30 (A): H 7.743 7.743 7.616 0.127 RESID 31 (E): N 120.065 120.065 118.697 1.368 RESID 31 (E): HA 4.664 4.664 4.716 -0.052 RESID 31 (E): C 175.430 175.430 174.651 0.779 RESID 31 (E): CA 55.136 55.136 54.081 1.055 RESID 31 (E): CB 32.126 32.126 32.258 -0.133 RESID 31 (E): H 8.595 8.595 8.542 0.053 RESID 32 (V): N 123.414 123.414 125.385 -1.971 RESID 32 (V): HA 4.787 4.787 4.793 -0.006 RESID 32 (V): C 175.290 175.290 175.287 0.003 RESID 32 (V): CA 60.802 60.802 60.476 0.326 RESID 32 (V): CB 34.991 34.991 34.293 0.698 RESID 32 (V): H 8.872 8.872 8.323 0.549 RESID 33 (V): N 128.158 128.158 127.455 0.703 RESID 33 (V): HA 4.226 4.226 4.187 0.039 RESID 33 (V): C 173.830 173.830 174.518 -0.688 RESID 33 (V): CA 60.990 60.990 60.221 0.769 RESID 33 (V): CB 33.736 33.736 32.890 0.846 RESID 33 (V): H 9.042 9.042 9.186 -0.144 RESID 34 (V): N 126.239 126.239 128.398 -2.159 RESID 34 (V): HA 4.751 4.751 4.382 0.369 RESID 34 (V): C 175.100 175.100 175.106 -0.006 RESID 34 (V): CA 61.389 61.389 61.696 -0.307 RESID 34 (V): CB 33.193 33.193 32.129 1.064 RESID 34 (V): H 8.522 8.522 8.679 -0.157 RESID 35 (A): N 129.955 129.955 130.466 -0.511 RESID 35 (A): HA 4.682 4.682 4.774 -0.092 RESID 35 (A): C 174.380 174.380 175.761 -1.381 RESID 35 (A): CA 50.154 50.154 50.572 -0.418 RESID 35 (A): CB 22.922 22.922 22.401 0.521 RESID 35 (A): H 9.388 9.388 9.091 0.297 RESID 36 (A): N 121.011 121.011 123.135 -2.124 RESID 36 (A): HA 4.632 4.632 4.465 0.167 RESID 36 (A): C 176.490 176.490 176.344 0.146 RESID 36 (A): CA 51.778 51.778 52.692 -0.914 RESID 36 (A): CB 21.506 21.506 19.426 2.080 RESID 36 (A): H 8.539 8.539 8.653 -0.114 RESID 37 (T): N 102.880 102.880 107.227 -4.347 RESID 37 (T): HA 4.620 4.620 4.528 0.092 RESID 37 (T): C 174.710 174.710 175.500 -0.790 RESID 37 (T): CA 57.520 57.520 59.347 -1.827 RESID 37 (T): CB 72.972 72.972 72.323 0.649 RESID 37 (T): H 7.019 7.019 7.331 -0.312 RESID 38 (C): N 120.553 120.553 121.681 -1.128 RESID 38 (C): HA 3.677 3.677 4.028 -0.351 RESID 38 (C): C 176.020 176.020 176.714 -0.694 RESID 38 (C): CA 63.179 63.179 63.559 -0.380 RESID 38 (C): CB 26.317 26.317 27.564 -1.247 RESID 38 (C): H 9.398 9.398 9.001 0.397 RESID 39 (E): N 118.521 118.521 120.204 -1.683 RESID 39 (E): HA 3.829 3.829 3.946 -0.117 RESID 39 (E): C 179.470 179.470 179.085 0.385 RESID 39 (E): CA 60.594 60.594 59.719 0.875 RESID 39 (E): CB 28.963 28.963 29.264 -0.301 RESID 39 (E): H 8.960 8.960 8.633 0.327 RESID 40 (Q): N 118.602 118.602 118.884 -0.282 RESID 40 (Q): HA 4.021 4.021 3.999 0.022 RESID 40 (Q): C 176.211 176.211 178.375 -2.164 RESID 40 (Q): CA 58.306 58.306 58.681 -0.374 RESID 40 (Q): CB 28.925 28.925 28.600 0.325 RESID 40 (Q): H 7.855 7.855 7.936 -0.081 RESID 41 (A): N 122.395 122.395 123.226 -0.831 RESID 41 (A): HA 3.735 3.735 4.022 -0.287 RESID 41 (A): C 178.440 178.440 179.750 -1.310 RESID 41 (A): CA 55.178 55.178 55.164 0.014 RESID 41 (A): CB 19.872 19.872 18.212 1.660 RESID 41 (A): H 8.009 8.009 7.719 0.290 RESID 42 (L): N 116.832 116.832 118.001 -1.169 RESID 42 (L): HA 3.875 3.875 3.872 0.003 RESID 42 (L): C 180.080 180.080 179.110 0.970 RESID 42 (L): CA 58.011 58.011 57.503 0.508 RESID 42 (L): CB 40.961 40.961 41.269 -0.308 RESID 42 (L): H 8.497 8.497 8.570 -0.073 RESID 43 (K): N 121.087 121.087 120.343 0.744 RESID 43 (K): HA 4.065 4.065 3.970 0.095 RESID 43 (K): C 178.500 178.500 178.979 -0.479 RESID 43 (K): CA 59.256 59.256 59.096 0.160 RESID 43 (K): CB 32.295 32.295 31.964 0.331 RESID 43 (K): H 7.593 7.593 7.869 -0.276 RESID 44 (S): N 115.150 115.150 115.516 -0.366 RESID 44 (S): HA 4.130 4.130 4.217 -0.087 RESID 44 (S): C 176.430 176.430 176.812 -0.382 RESID 44 (S): CA 62.900 62.900 61.564 1.336 RESID 44 (S): CB 62.900 62.900 62.865 0.035 RESID 44 (S): H 8.100 8.100 8.190 -0.090 RESID 45 (L): N 120.050 120.050 122.474 -2.424 RESID 45 (L): HA 4.121 4.121 4.010 0.111 RESID 45 (L): C 177.260 177.260 178.411 -1.151 RESID 45 (L): CA 56.770 56.770 57.767 -0.997 RESID 45 (L): CB 42.389 42.389 41.013 1.376 RESID 45 (L): H 8.050 8.050 8.419 -0.369 RESID 46 (A): N 119.940 119.940 119.406 0.534 RESID 46 (A): HA 4.093 4.093 4.152 -0.059 RESID 46 (A): C 179.310 179.310 179.054 0.256 RESID 46 (A): CA 54.126 54.126 54.026 0.100 RESID 46 (A): CB 18.412 18.412 18.752 -0.340 RESID 46 (A): H 7.360 7.360 7.479 -0.119 RESID 47 (D): N 115.277 115.277 119.457 -4.180 RESID 47 (D): HA 4.610 4.610 4.593 0.017 RESID 47 (D): C 175.930 175.930 176.545 -0.615 RESID 47 (D): CA 55.087 55.087 55.676 -0.589 RESID 47 (D): CB 42.364 42.364 41.832 0.532 RESID 47 (D): H 7.583 7.583 8.220 -0.637 RESID 48 (N): N 116.977 116.977 116.445 0.532 RESID 48 (N): HA 5.219 5.219 5.144 0.075 RESID 48 (N): CA 51.096 51.096 50.994 0.102 RESID 48 (N): CB 42.381 42.381 40.524 1.857 RESID 48 (N): H 7.727 7.727 8.323 -0.596 RESID 49 (P): HA 4.551 4.551 4.606 -0.055 RESID 49 (P): C 174.890 174.890 175.519 -0.629 RESID 49 (P): CA 62.093 62.093 62.255 -0.163 RESID 49 (P): CB 29.940 29.940 31.074 -1.134 RESID 50 (I): N 122.280 122.280 124.518 -2.238 RESID 50 (I): HA 3.908 3.908 3.890 0.018 RESID 50 (I): C 174.840 174.840 175.889 -1.049 RESID 50 (I): CA 58.580 58.580 60.831 -2.251 RESID 50 (I): CB 38.850 38.850 36.606 2.244 RESID 50 (I): H 7.420 7.420 7.832 -0.412 RESID 51 (D): N 123.770 123.770 126.941 -3.171 RESID 51 (D): HA 4.749 4.749 4.582 0.167 RESID 51 (D): C 175.114 175.114 175.991 -0.877 RESID 51 (D): CA 56.930 56.930 56.161 0.769 RESID 51 (D): CB 44.360 44.360 42.823 1.537 RESID 51 (D): H 9.310 9.310 8.668 0.642 RESID 52 (V): N 114.454 114.454 117.214 -2.760 RESID 52 (V): HA 4.874 4.874 4.695 0.179 RESID 52 (V): C 171.129 171.129 173.082 -1.953 RESID 52 (V): CA 59.850 59.850 60.391 -0.541 RESID 52 (V): CB 32.980 32.980 35.633 -2.653 RESID 52 (V): H 7.580 7.580 7.609 -0.029 RESID 53 (A): N 124.620 124.620 127.307 -2.687 RESID 53 (A): HA 5.665 5.665 5.331 0.334 RESID 53 (A): C 175.100 175.100 174.894 0.206 RESID 53 (A): CA 49.810 49.810 49.820 -0.010 RESID 53 (A): CB 25.750 25.750 22.926 2.824 RESID 53 (A): H 7.780 7.780 8.813 -1.033 RESID 54 (V): N 118.950 118.950 119.247 -0.297 RESID 54 (V): HA 4.647 4.647 5.009 -0.362 RESID 54 (V): C 174.020 174.020 173.577 0.443 RESID 54 (V): CA 61.580 61.580 60.967 0.613 RESID 54 (V): CB 34.320 34.320 35.633 -1.313 RESID 54 (V): H 8.730 8.730 8.949 -0.219 RESID 55 (L): N 124.820 124.820 129.522 -4.702 RESID 55 (L): HA 4.953 4.953 4.790 0.163 RESID 55 (L): C 176.110 176.110 175.109 1.001 RESID 55 (L): CA 53.540 53.540 53.671 -0.131 RESID 55 (L): CB 42.690 42.690 44.527 -1.837 RESID 55 (L): H 9.240 9.240 9.388 -0.148 RESID 56 (D): N 124.220 124.220 124.852 -0.632 RESID 56 (D): HA 5.629 5.629 4.836 0.793 RESID 56 (D): C 174.460 174.460 176.522 -2.062 RESID 56 (D): CA 52.930 52.930 53.672 -0.743 RESID 56 (D): CB 43.400 43.400 42.685 0.715 RESID 56 (D): H 8.360 8.360 8.795 -0.435 RESID 57 (V): N 119.581 119.581 124.265 -4.684 RESID 57 (V): HA 4.239 4.239 3.982 0.257 RESID 57 (V): C 175.480 175.480 175.564 -0.084 RESID 57 (V): CA 64.564 64.564 63.934 0.630 RESID 57 (V): CB 32.520 32.520 32.333 0.187 RESID 57 (V): H 7.022 7.022 8.341 -1.319 RESID 58 (N): N 114.490 114.490 116.743 -2.253 RESID 58 (N): HA 4.693 4.693 4.901 -0.208 RESID 58 (N): C 173.400 173.400 176.014 -2.614 RESID 58 (N): CA 53.570 53.570 51.739 1.831 RESID 58 (N): CB 38.820 38.820 37.567 1.253 RESID 58 (N): H 8.600 8.600 8.174 0.426 RESID 59 (L): N 130.670 130.670 120.080 10.590 RESID 59 (L): HA 4.647 4.647 4.197 0.450 RESID 59 (L): C 175.340 175.340 177.883 -2.543 RESID 59 (L): CA 53.550 53.550 56.392 -2.842 RESID 59 (L): CB 41.430 41.430 42.261 -0.831 RESID 59 (L): H 8.260 8.260 7.672 0.588 RESID 60 (G): N 109.030 109.030 103.007 6.023 RESID 60 (G): CA 44.610 44.610 45.060 -0.451 RESID 60 (G): H 7.860 7.860 7.812 0.048 RESID 61 (P): HA 4.385 4.385 4.297 0.088 RESID 61 (P): C 177.960 177.960 177.450 0.510 RESID 61 (P): CA 64.888 64.888 65.176 -0.288 RESID 61 (P): CB 32.070 32.070 32.464 -0.394 RESID 62 (K): N 115.984 115.984 114.706 1.278 RESID 62 (K): HA 4.524 4.524 4.447 0.077 RESID 62 (K): C 175.810 175.810 175.614 0.196 RESID 62 (K): CA 55.444 55.444 56.285 -0.841 RESID 62 (K): CB 33.216 33.216 33.322 -0.106 RESID 62 (K): H 8.625 8.625 7.959 0.666 RESID 63 (S): N 113.432 113.432 115.445 -2.013 RESID 63 (S): HA 4.609 4.609 4.238 0.371 RESID 63 (S): C 172.560 172.560 172.791 -0.231 RESID 63 (S): CA 57.715 57.715 58.501 -0.786 RESID 63 (S): CB 64.866 64.866 63.489 1.377 RESID 63 (S): H 7.389 7.389 7.923 -0.534 RESID 64 (H): N 122.580 122.580 117.385 5.195 RESID 64 (H): HA 5.833 5.833 5.037 0.796 RESID 64 (H): C 176.210 176.210 175.343 0.867 RESID 64 (H): CA 54.006 54.006 53.819 0.187 RESID 64 (H): CB 34.092 34.092 32.837 1.255 RESID 64 (H): H 7.762 7.762 7.611 0.151 RESID 65 (C): N 111.478 111.478 121.904 -10.426 RESID 65 (C): HA 4.342 4.342 4.499 -0.157 RESID 65 (C): C 175.881 175.881 174.699 1.182 RESID 65 (C): CA 57.980 57.980 58.204 -0.224 RESID 65 (C): CB 29.790 29.790 26.309 3.481 RESID 65 (C): H 7.946 7.946 8.230 -0.284 RESID 66 (G): N 120.340 120.340 113.217 7.123 RESID 66 (G): CA 48.880 48.880 46.133 2.747 RESID 66 (G): H 11.290 11.290 8.226 3.064 RESID 67 (P): HA 4.386 4.386 4.238 0.148 RESID 67 (P): C 179.860 179.860 178.231 1.629 RESID 67 (P): CA 65.388 65.388 65.811 -0.423 RESID 67 (P): CB 32.970 32.970 31.358 1.612 RESID 68 (V): N 116.564 116.564 117.694 -1.130 RESID 68 (V): HA 3.494 3.494 3.554 -0.060 RESID 68 (V): C 176.350 176.350 177.424 -1.074 RESID 68 (V): CA 64.839 64.839 66.260 -1.421 RESID 68 (V): CB 31.396 31.396 31.082 0.314 RESID 68 (V): H 7.471 7.471 7.993 -0.522 RESID 69 (A): N 122.825 122.825 121.828 0.997 RESID 69 (A): HA 3.085 3.085 3.267 -0.182 RESID 69 (A): C 179.280 179.280 178.826 0.454 RESID 69 (A): CA 55.209 55.209 54.793 0.416 RESID 69 (A): CB 18.141 18.141 18.195 -0.054 RESID 69 (A): H 7.880 7.880 7.894 -0.014 RESID 70 (D): N 116.269 116.269 118.817 -2.548 RESID 70 (D): HA 4.314 4.314 4.308 0.006 RESID 70 (D): C 178.300 178.300 178.065 0.235 RESID 70 (D): CA 57.530 57.530 57.589 -0.059 RESID 70 (D): CB 40.582 40.582 40.823 -0.241 RESID 70 (D): H 8.316 8.316 8.361 -0.045 RESID 71 (A): N 122.771 122.771 122.536 0.235 RESID 71 (A): HA 4.045 4.045 4.014 0.031 RESID 71 (A): C 180.700 180.700 179.845 0.855 RESID 71 (A): CA 55.062 55.062 55.095 -0.033 RESID 71 (A): CB 18.675 18.675 18.282 0.393 RESID 71 (A): H 7.156 7.156 7.843 -0.687 RESID 72 (L): N 119.021 119.021 117.987 1.034 RESID 72 (L): HA 3.824 3.824 3.790 0.034 RESID 72 (L): C 179.560 179.560 179.270 0.290 RESID 72 (L): CA 58.351 58.351 57.614 0.737 RESID 72 (L): CB 40.437 40.437 41.241 -0.804 RESID 72 (L): H 8.250 8.250 8.107 0.143 RESID 73 (K): N 120.087 120.087 118.955 1.132 RESID 73 (K): HA 4.431 4.431 4.146 0.285 RESID 73 (K): C 181.310 181.310 179.693 1.617 RESID 73 (K): CA 59.307 59.307 58.826 0.481 RESID 73 (K): CB 32.404 32.404 31.820 0.584 RESID 73 (K): H 8.383 8.383 8.226 0.157 RESID 74 (Q): N 118.982 118.982 118.351 0.631 RESID 74 (Q): HA 4.074 4.074 4.107 -0.033 RESID 74 (Q): C 177.620 177.620 178.086 -0.466 RESID 74 (Q): CA 58.834 58.834 58.427 0.407 RESID 74 (Q): CB 28.505 28.505 28.873 -0.368 RESID 74 (Q): H 8.015 8.015 8.271 -0.256 RESID 75 (R): N 116.770 116.770 116.036 0.734 RESID 75 (R): HA 4.272 4.272 4.374 -0.102 RESID 75 (R): C 174.310 174.310 175.141 -0.831 RESID 75 (R): CA 55.950 55.950 55.596 0.354 RESID 75 (R): CB 31.780 31.780 30.384 1.396 RESID 75 (R): H 7.240 7.240 7.639 -0.399 RESID 76 (A): N 122.020 122.020 120.370 1.650 RESID 76 (A): HA 4.050 4.050 4.089 -0.039 RESID 76 (A): C 176.240 176.240 177.372 -1.132 RESID 76 (A): CA 53.170 53.170 52.909 0.261 RESID 76 (A): CB 16.650 16.650 17.258 -0.608 RESID 76 (A): H 8.065 8.065 7.329 0.736 RESID 77 (I): N 122.300 122.300 120.112 2.188 RESID 77 (I): HA 4.502 4.502 4.243 0.259 RESID 77 (I): CA 58.610 58.610 59.068 -0.458 RESID 77 (I): CB 40.000 40.000 38.915 1.085 RESID 77 (I): H 8.080 8.080 8.060 0.020 RESID 78 (P): HA 4.454 4.454 4.568 -0.114 RESID 78 (P): C 174.680 174.680 175.511 -0.831 RESID 78 (P): CA 62.622 62.622 62.768 -0.146 RESID 78 (P): CB 32.772 32.772 32.237 0.535 RESID 79 (F): N 109.800 109.800 116.018 -6.218 RESID 79 (F): HA 5.656 5.656 5.574 0.082 RESID 79 (F): C 172.780 172.780 173.558 -0.778 RESID 79 (F): CA 55.612 55.612 55.852 -0.240 RESID 79 (F): CB 42.181 42.181 42.286 -0.105 RESID 79 (F): H 7.463 7.463 7.971 -0.508 RESID 80 (I): N 114.746 114.746 120.342 -5.596 RESID 80 (I): HA 4.545 4.545 4.714 -0.169 RESID 80 (I): C 174.750 174.750 175.293 -0.543 RESID 80 (I): CA 58.914 58.914 59.621 -0.707 RESID 80 (I): CB 43.079 43.079 42.268 0.811 RESID 80 (I): H 8.024 8.024 8.371 -0.347 RESID 81 (L): N 124.450 124.450 127.164 -2.714 RESID 81 (L): HA 5.470 5.470 5.075 0.395 RESID 81 (L): C 175.620 175.620 176.332 -0.712 RESID 81 (L): CA 53.345 53.345 53.419 -0.074 RESID 81 (L): CB 43.304 43.304 40.003 3.301 RESID 81 (L): H 8.935 8.935 8.997 -0.062 RESID 82 (H): N 126.167 126.167 126.236 -0.069 RESID 82 (H): HA 5.880 5.880 5.362 0.518 RESID 82 (H): C 172.730 172.730 174.671 -1.941 RESID 82 (H): CA 52.947 52.947 53.828 -0.881 RESID 82 (H): CB 31.171 31.171 29.873 1.298 RESID 82 (H): H 8.828 8.828 8.744 0.084 RESID 83 (T): N 114.001 114.001 119.593 -5.592 RESID 83 (T): HA 5.305 5.305 5.223 0.082 RESID 83 (T): C 172.800 172.800 174.470 -1.670 RESID 83 (T): CA 58.807 58.807 59.074 -0.267 RESID 83 (T): CB 69.366 69.366 70.724 -1.358 RESID 83 (T): H 7.252 7.252 7.754 -0.502 RESID 84 (G): N 115.666 115.666 111.597 4.069 RESID 84 (G): C 173.764 173.764 173.972 -0.208 RESID 84 (G): CA 45.284 45.284 44.812 0.472 RESID 84 (G): H 8.483 8.483 8.933 -0.450 RESID 85 (D): N 123.490 123.490 121.067 2.423 RESID 85 (D): HA 4.982 4.982 5.025 -0.043 RESID 85 (D): C 175.829 175.829 175.611 0.218 RESID 85 (D): CA 53.420 53.420 53.982 -0.562 RESID 85 (D): CB 41.560 41.560 43.364 -1.804 RESID 85 (D): H 8.510 8.510 7.957 0.553 RESID 86 (L): N 122.010 122.010 124.623 -2.613 RESID 86 (L): HA 3.997 3.997 4.439 -0.442 RESID 86 (L): C 178.242 178.242 178.006 0.236 RESID 86 (L): CA 57.410 57.410 57.318 0.092 RESID 86 (L): CB 42.000 42.000 42.572 -0.572 RESID 86 (L): H 8.210 8.210 8.601 -0.391 RESID 87 (D): N 117.260 117.260 119.601 -2.341 RESID 87 (D): HA 4.535 4.535 4.404 0.131 RESID 87 (D): C 178.351 178.351 178.559 -0.208 RESID 87 (D): CA 56.010 56.010 56.730 -0.720 RESID 87 (D): CB 41.400 41.400 40.636 0.764 RESID 87 (D): H 8.290 8.290 8.633 -0.343 RESID 88 (R): N 120.750 120.750 117.847 2.903 RESID 88 (R): HA 4.015 4.015 4.057 -0.042 RESID 88 (R): C 177.300 177.300 176.786 0.514 RESID 88 (R): CA 58.340 58.340 57.424 0.916 RESID 88 (R): CB 30.460 30.460 30.078 0.382 RESID 88 (R): H 8.040 8.040 8.460 -0.420 RESID 89 (H): N 115.580 115.580 115.614 -0.034 RESID 89 (H): HA 5.026 5.026 4.810 0.216 RESID 89 (H): C 175.670 175.670 175.201 0.469 RESID 89 (H): CA 55.300 55.300 55.316 -0.016 RESID 89 (H): CB 29.890 29.890 31.428 -1.538 RESID 89 (H): H 7.900 7.900 7.821 0.079 RESID 90 (G): N 108.320 108.320 108.833 -0.513 RESID 90 (G): C 175.880 175.880 175.230 0.650 RESID 90 (G): CA 48.310 48.310 47.316 0.994 RESID 90 (G): H 7.790 7.790 7.749 0.041 RESID 91 (E): N 120.490 120.490 120.666 -0.176 RESID 91 (E): HA 4.043 4.043 3.968 0.075 RESID 91 (E): C 178.410 178.410 178.463 -0.053 RESID 91 (E): CA 59.200 59.200 58.603 0.597 RESID 91 (E): CB 29.240 29.240 28.384 0.856 RESID 91 (E): H 8.580 8.580 8.267 0.313 RESID 92 (L): N 121.740 121.740 121.592 0.148 RESID 92 (L): HA 4.048 4.048 4.022 0.026 RESID 92 (L): C 178.630 178.630 178.529 0.101 RESID 92 (L): CA 57.690 57.690 57.653 0.037 RESID 92 (L): CB 41.820 41.820 41.846 -0.026 RESID 92 (L): H 7.690 7.690 7.726 -0.036 RESID 93 (L): N 117.310 117.310 118.665 -1.355 RESID 93 (L): HA 3.881 3.881 3.840 0.041 RESID 93 (L): C 174.967 174.967 178.904 -3.937 RESID 93 (L): CA 57.940 57.940 58.357 -0.417 RESID 93 (L): CB 40.640 40.640 41.198 -0.558 RESID 93 (L): H 8.160 8.160 8.362 -0.202 RESID 94 (R): N 117.940 117.940 117.844 0.096 RESID 94 (R): HA 4.120 4.120 4.145 -0.025 RESID 94 (R): C 177.870 177.870 177.643 0.227 RESID 94 (R): CA 58.450 58.450 58.766 -0.316 RESID 94 (R): CB 30.370 30.370 29.806 0.564 RESID 94 (R): H 7.770 7.770 8.221 -0.451 RESID 95 (K): N 118.380 118.380 117.992 0.388 RESID 95 (K): HA 4.160 4.160 4.190 -0.030 RESID 95 (K): C 177.730 177.730 178.237 -0.507 RESID 95 (K): CA 57.600 57.600 58.373 -0.773 RESID 95 (K): CB 32.770 32.770 32.998 -0.228 RESID 95 (K): H 7.640 7.640 7.505 0.135 RESID 96 (I): N 120.160 120.160 118.475 1.685 RESID 96 (I): HA 3.781 3.781 3.887 -0.106 RESID 96 (I): C 175.840 175.840 175.575 0.265 RESID 96 (I): CA 63.720 63.720 64.132 -0.412 RESID 96 (I): CB 38.670 38.670 38.762 -0.092 RESID 96 (I): H 7.980 7.980 7.816 0.164 RESID 97 (D): N 120.510 120.510 119.114 1.396 RESID 97 (D): HA 4.380 4.380 4.218 0.162 RESID 97 (D): C 173.580 173.580 173.839 -0.259 RESID 97 (D): CA 54.300 54.300 55.154 -0.854 RESID 97 (D): CB 39.490 39.490 40.275 -0.784 RESID 97 (D): H 8.160 8.160 8.286 -0.126 RESID 98 (A): N 123.800 123.800 123.923 -0.123 RESID 98 (A): HA 4.550 4.550 4.687 -0.137 RESID 98 (A): CA 49.860 49.860 50.646 -0.786 RESID 98 (A): CB 21.070 21.070 20.502 0.568 RESID 98 (A): H 7.680 7.680 8.033 -0.353 RESID 99 (P): HA 4.370 4.370 4.509 -0.139 RESID 99 (P): C 174.760 174.760 175.602 -0.842 RESID 99 (P): CA 62.950 62.950 62.953 -0.003 RESID 99 (P): CB 32.310 32.310 32.046 0.264 RESID 100 (V): N 120.490 120.490 119.610 0.880 RESID 100 (V): HA 4.832 4.832 4.705 0.127 RESID 100 (V): C 176.650 176.650 174.569 2.081 RESID 100 (V): CA 60.450 60.450 60.501 -0.051 RESID 100 (V): CB 34.830 34.830 35.907 -1.077 RESID 100 (V): H 8.270 8.270 8.092 0.178 RESID 101 (M): N 127.420 127.420 124.688 2.732 RESID 101 (M): HA 4.705 4.705 4.760 -0.055 RESID 101 (M): C 174.490 174.490 175.212 -0.722 RESID 101 (M): CA 54.730 54.730 53.647 1.083 RESID 101 (M): CB 34.560 34.560 33.519 1.042 RESID 101 (M): H 9.240 9.240 9.159 0.081 RESID 102 (A): N 128.590 128.590 128.328 0.262 RESID 102 (A): HA 4.608 4.608 5.038 -0.430 RESID 102 (A): C 177.935 177.935 177.497 0.438 RESID 102 (A): CA 51.930 51.930 51.526 0.404 RESID 102 (A): CB 19.040 19.040 20.017 -0.977 RESID 102 (A): H 8.760 8.760 8.532 0.228 RESID 103 (K): N 120.200 120.200 123.522 -3.322 RESID 103 (K): HA 4.284 4.284 4.924 -0.640 RESID 103 (K): CA 54.370 54.370 54.420 -0.051 RESID 103 (K): CB 34.190 34.190 32.227 1.963 RESID 103 (K): H 7.300 7.300 8.034 -0.734 RESID 104 (P): HA 4.611 4.611 4.522 0.089 RESID 104 (P): C 174.980 174.980 175.834 -0.854 RESID 104 (P): CA 62.626 62.626 62.707 -0.081 RESID 104 (P): CB 33.867 33.867 32.326 1.541 RESID 105 (A): N 125.082 125.082 124.516 0.566 RESID 105 (A): HA 4.576 4.576 4.473 0.103 RESID 105 (A): C 176.890 176.890 175.744 1.146 RESID 105 (A): CA 51.177 51.177 51.198 -0.021 RESID 105 (A): CB 21.735 21.735 21.617 0.118 RESID 105 (A): H 8.668 8.668 8.074 0.594 RESID 106 (D): N 122.306 122.306 123.294 -0.988 RESID 106 (D): HA 4.636 4.636 4.646 -0.010 RESID 106 (D): C 178.383 178.383 177.781 0.602 RESID 106 (D): CA 54.312 54.312 54.258 0.054 RESID 106 (D): CB 41.260 41.260 42.436 -1.176 RESID 106 (D): H 8.867 8.867 8.566 0.301 RESID 107 (T): N 119.540 119.540 116.670 2.870 RESID 107 (T): HA 3.573 3.573 3.985 -0.412 RESID 107 (T): C 176.393 176.393 176.607 -0.214 RESID 107 (T): CA 65.940 65.940 64.678 1.262 RESID 107 (T): CB 68.191 68.191 68.850 -0.659 RESID 107 (T): H 8.658 8.658 8.478 0.180 RESID 108 (S): N 117.095 117.095 116.846 0.249 RESID 108 (S): HA 4.140 4.140 4.032 0.108 RESID 108 (S): C 176.143 176.143 175.994 0.149 RESID 108 (S): CA 61.650 61.650 62.243 -0.593 RESID 108 (S): CB 62.450 62.450 62.474 -0.024 RESID 108 (S): H 8.480 8.480 8.917 -0.437 RESID 109 (D): N 122.520 122.520 123.659 -1.139 RESID 109 (D): HA 4.400 4.400 4.426 -0.026 RESID 109 (D): C 178.499 178.499 178.690 -0.191 RESID 109 (D): CA 56.990 56.990 57.207 -0.217 RESID 109 (D): CB 40.560 40.560 40.576 -0.016 RESID 109 (D): H 7.350 7.350 7.667 -0.317 RESID 110 (V): N 120.210 120.210 119.764 0.446 RESID 110 (V): HA 3.262 3.262 3.523 -0.261 RESID 110 (V): C 176.535 176.535 177.756 -1.221 RESID 110 (V): CA 66.090 66.090 66.074 0.016 RESID 110 (V): CB 31.400 31.400 31.338 0.062 RESID 110 (V): H 7.440 7.440 7.752 -0.312 RESID 111 (A): N 118.790 118.790 121.722 -2.932 RESID 111 (A): HA 3.264 3.264 2.849 0.415 RESID 111 (A): C 179.030 179.030 179.065 -0.035 RESID 111 (A): CA 54.590 54.590 54.647 -0.057 RESID 111 (A): CB 16.480 16.480 17.478 -0.998 RESID 111 (A): H 7.610 7.610 7.746 -0.136 RESID 112 (K): N 115.540 115.540 118.892 -3.352 RESID 112 (K): HA 3.750 3.750 3.875 -0.125 RESID 112 (K): C 179.470 179.470 179.193 0.277 RESID 112 (K): CA 60.020 60.020 59.840 0.180 RESID 112 (K): CB 32.680 32.680 32.267 0.414 RESID 112 (K): H 7.840 7.840 8.186 -0.346 RESID 113 (R): N 118.590 118.590 117.915 0.675 RESID 113 (R): HA 4.021 4.021 4.085 -0.064 RESID 113 (R): C 179.120 179.120 178.671 0.449 RESID 113 (R): CA 58.180 58.180 58.252 -0.072 RESID 113 (R): CB 29.530 29.530 29.436 0.094 RESID 113 (R): H 7.860 7.860 7.801 0.059 RESID 114 (A): N 120.520 120.520 122.421 -1.901 RESID 114 (A): HA 4.046 4.046 4.202 -0.156 RESID 114 (A): C 179.280 179.280 179.710 -0.430 RESID 114 (A): CA 55.070 55.070 54.915 0.155 RESID 114 (A): CB 17.920 17.920 18.737 -0.817 RESID 114 (A): H 8.190 8.190 7.446 0.744 RESID 115 (L): N 115.820 115.820 117.920 -2.100 RESID 115 (L): HA 4.225 4.225 4.067 0.158 RESID 115 (L): C 180.490 180.490 179.239 1.251 RESID 115 (L): CA 57.600 57.600 57.480 0.120 RESID 115 (L): CB 40.590 40.590 41.561 -0.971 RESID 115 (L): H 8.320 8.320 8.452 -0.132 RESID 116 (E): N 119.789 119.789 118.457 1.332 RESID 116 (E): HA 4.109 4.109 4.101 0.008 RESID 116 (E): C 178.790 178.790 178.074 0.716 RESID 116 (E): CA 58.625 58.625 58.981 -0.356 RESID 116 (E): CB 29.548 29.548 29.380 0.168 RESID 116 (E): H 7.904 7.904 8.448 -0.544 RESID 117 (M): N 116.426 116.426 116.418 0.008 RESID 117 (M): HA 4.245 4.245 4.338 -0.093 RESID 117 (M): C 176.890 176.890 177.610 -0.720 RESID 117 (M): CA 57.638 57.638 57.029 0.609 RESID 117 (M): CB 33.467 33.467 32.844 0.622 RESID 117 (M): H 7.712 7.712 7.489 0.223 RESID 118 (C): N 113.993 113.993 119.876 -5.883 RESID 118 (C): HA 4.699 4.699 4.518 0.181 RESID 118 (C): C 174.750 174.750 175.808 -1.058 RESID 118 (C): CA 58.541 58.541 58.645 -0.104 RESID 118 (C): CB 28.552 28.552 30.028 -1.476 RESID 118 (C): H 7.428 7.428 7.337 0.091 RESID 119 (G): N 109.823 109.823 106.660 3.163 RESID 119 (G): C 174.660 174.660 172.649 2.011 RESID 119 (G): CA 45.709 45.709 44.968 0.741 RESID 119 (G): H 8.056 8.056 8.020 0.036 RESID 120 (G): N 108.821 108.821 109.681 -0.860 RESID 120 (G): C 173.790 173.790 172.902 0.888 RESID 120 (G): CA 45.326 45.326 46.103 -0.777 RESID 120 (G): H 8.301 8.301 8.749 -0.448 RESID 121 (D): N 120.383 120.383 120.786 -0.403 RESID 121 (D): HA 4.591 4.591 4.707 -0.116 RESID 121 (D): C 176.160 176.160 175.420 0.740 RESID 121 (D): CA 54.313 54.313 54.188 0.125 RESID 121 (D): CB 41.079 41.079 41.199 -0.120 RESID 121 (D): H 8.438 8.438 8.069 0.369 RESID 122 (K): N 121.450 121.450 124.074 -2.624 RESID 122 (K): HA 4.350 4.350 4.047 0.303 RESID 122 (K): C 177.184 177.184 175.194 1.990 RESID 122 (K): CA 55.890 55.890 56.554 -0.664 RESID 122 (K): CB 33.190 33.190 33.053 0.137 RESID 122 (K): H 8.258 8.258 8.364 -0.106 RESID 123 (E): N 123.560 123.560 123.696 -0.136 RESID 123 (E): HA 4.550 4.550 4.372 0.178 RESID 123 (E): CA 54.470 54.470 55.057 -0.587 RESID 123 (E): CB 29.640 29.640 29.800 -0.160 RESID 123 (E): H 8.420 8.420 8.545 -0.125 RESID 124 (P): HA 4.384 4.384 4.469 -0.085 RESID 124 (P): C 175.770 175.770 175.681 0.089 RESID 124 (P): CA 63.350 63.350 62.819 0.530 RESID 124 (P): CB 32.300 32.300 30.139 2.161 N HA C CA CB H RESID 3 (M): 1.598 0.073 -0.509 -0.499 -0.076 0.502 RESID 4 (G): 2.711 ----- 0.841 0.586 ----- 0.711 RESID 5 (M): 0.326 -0.388 ----- 1.370 0.594 -0.006 RESID 6 (P): ----- -0.092 -1.163 0.763 -0.366 ----- RESID 7 (K): -0.871 0.369 -0.088 -0.349 1.172 0.459 RESID 8 (V): -1.793 -0.260 0.347 -1.456 1.744 -0.246 RESID 9 (L): -2.269 0.206 -0.499 -0.206 0.602 -0.830 RESID 10 (V): -0.388 0.014 -1.231 -0.667 1.297 -0.235 RESID 11 (L): -1.116 0.146 -0.943 -0.844 3.522 -0.872 RESID 12 (E): 3.020 -0.273 -1.442 0.741 -0.729 0.062 RESID 13 (D): -2.958 0.084 -0.646 0.358 -1.086 0.040 RESID 14 (E): 6.253 0.176 ----- 0.553 -0.232 2.243 RESID 15 (P): ----- 0.051 0.970 -0.026 0.561 ----- RESID 16 (L): -0.520 -0.020 0.681 0.161 0.386 0.679 RESID 17 (I): -1.596 0.206 0.198 -1.672 -0.818 -0.532 RESID 18 (A): -0.647 -0.267 -0.497 0.342 -0.045 -0.537 RESID 19 (M): -2.643 -0.013 -0.976 -1.648 0.068 -0.351 RESID 20 (N): -0.985 -0.101 1.235 -0.472 -0.925 -0.344 RESID 21 (L): 0.046 -0.019 -0.978 -0.230 0.635 -0.326 RESID 22 (Q): 1.392 -0.088 -0.519 0.821 -1.810 0.381 RESID 23 (Y): -1.399 0.266 -0.086 -2.272 -1.073 -0.233 RESID 24 (A): -0.918 0.085 1.690 0.154 -0.009 -0.218 RESID 25 (F): -2.394 -0.167 0.519 0.899 0.623 -0.320 RESID 26 (E): 2.130 0.098 3.043 1.028 -0.515 0.369 RESID 27 (D): 3.335 -0.014 -0.246 0.433 -0.380 0.508 RESID 28 (E): -1.761 -0.014 -0.371 -1.081 0.364 -0.548 RESID 29 (G): -0.625 ----- 0.198 0.563 ----- 0.399 RESID 30 (A): 0.322 0.016 0.922 -0.285 -0.571 0.127 RESID 31 (E): 1.368 -0.052 0.779 1.055 -0.133 0.053 RESID 32 (V): -1.971 -0.006 0.003 0.326 0.698 0.549 RESID 33 (V): 0.703 0.039 -0.688 0.769 0.846 -0.144 RESID 34 (V): -2.159 0.369 -0.006 -0.307 1.064 -0.157 RESID 35 (A): -0.511 -0.092 -1.381 -0.418 0.521 0.297 RESID 36 (A): -2.124 0.167 0.146 -0.914 2.080 -0.114 RESID 37 (T): -4.347 0.092 -0.790 -1.827 0.649 -0.312 RESID 38 (C): -1.128 -0.351 -0.694 -0.380 -1.247 0.397 RESID 39 (E): -1.683 -0.117 0.385 0.875 -0.301 0.327 RESID 40 (Q): -0.282 0.022 -2.164 -0.374 0.325 -0.081 RESID 41 (A): -0.831 -0.287 -1.310 0.014 1.660 0.290 RESID 42 (L): -1.169 0.003 0.970 0.508 -0.308 -0.073 RESID 43 (K): 0.744 0.095 -0.479 0.160 0.331 -0.276 RESID 44 (S): -0.366 -0.087 -0.382 1.336 0.035 -0.090 RESID 45 (L): -2.424 0.111 -1.151 -0.997 1.376 -0.369 RESID 46 (A): 0.534 -0.059 0.256 0.100 -0.340 -0.119 RESID 47 (D): -4.180 0.017 -0.615 -0.589 0.532 -0.637 RESID 48 (N): 0.532 0.075 ----- 0.102 1.857 -0.596 RESID 49 (P): ----- -0.055 -0.629 -0.163 -1.134 ----- RESID 50 (I): -2.238 0.018 -1.049 -2.251 2.244 -0.412 RESID 51 (D): -3.171 0.167 -0.877 0.769 1.537 0.642 RESID 52 (V): -2.760 0.179 -1.953 -0.541 -2.653 -0.029 RESID 53 (A): -2.687 0.334 0.206 -0.010 2.824 -1.033 RESID 54 (V): -0.297 -0.362 0.443 0.613 -1.313 -0.219 RESID 55 (L): -4.702 0.163 1.001 -0.131 -1.837 -0.148 RESID 56 (D): -0.632 0.793 -2.062 -0.743 0.715 -0.435 RESID 57 (V): -4.684 0.257 -0.084 0.630 0.187 -1.319 RESID 58 (N): -2.253 -0.208 -2.614 1.831 1.253 0.426 RESID 59 (L): 10.590 0.450 -2.543 -2.842 -0.831 0.588 RESID 60 (G): 6.023 ----- ----- -0.451 ----- 0.048 RESID 61 (P): ----- 0.088 0.510 -0.288 -0.394 ----- RESID 62 (K): 1.278 0.077 0.196 -0.841 -0.106 0.666 RESID 63 (S): -2.013 0.371 -0.231 -0.786 1.377 -0.534 RESID 64 (H): 5.195 0.796 0.867 0.187 1.255 0.151 RESID 65 (C): -10.426 -0.157 1.182 -0.224 3.481 -0.284 RESID 66 (G): 7.123 ----- ----- 2.747 ----- 3.064 RESID 67 (P): ----- 0.148 1.629 -0.423 1.612 ----- RESID 68 (V): -1.130 -0.060 -1.074 -1.421 0.314 -0.522 RESID 69 (A): 0.997 -0.182 0.454 0.416 -0.054 -0.014 RESID 70 (D): -2.548 0.006 0.235 -0.059 -0.241 -0.045 RESID 71 (A): 0.235 0.031 0.855 -0.033 0.393 -0.687 RESID 72 (L): 1.034 0.034 0.290 0.737 -0.804 0.143 RESID 73 (K): 1.132 0.285 1.617 0.481 0.584 0.157 RESID 74 (Q): 0.631 -0.033 -0.466 0.407 -0.368 -0.256 RESID 75 (R): 0.734 -0.102 -0.831 0.354 1.396 -0.399 RESID 76 (A): 1.650 -0.039 -1.132 0.261 -0.608 0.736 RESID 77 (I): 2.188 0.259 ----- -0.458 1.085 0.020 RESID 78 (P): ----- -0.114 -0.831 -0.146 0.535 ----- RESID 79 (F): -6.218 0.082 -0.778 -0.240 -0.105 -0.508 RESID 80 (I): -5.596 -0.169 -0.543 -0.707 0.811 -0.347 RESID 81 (L): -2.714 0.395 -0.712 -0.074 3.301 -0.062 RESID 82 (H): -0.069 0.518 -1.941 -0.881 1.298 0.084 RESID 83 (T): -5.592 0.082 -1.670 -0.267 -1.358 -0.502 RESID 84 (G): 4.069 ----- -0.208 0.472 ----- -0.450 RESID 85 (D): 2.423 -0.043 0.218 -0.562 -1.804 0.553 RESID 86 (L): -2.613 -0.442 0.236 0.092 -0.572 -0.391 RESID 87 (D): -2.341 0.131 -0.208 -0.720 0.764 -0.343 RESID 88 (R): 2.903 -0.042 0.514 0.916 0.382 -0.420 RESID 89 (H): -0.034 0.216 0.469 -0.016 -1.538 0.079 RESID 90 (G): -0.513 ----- 0.650 0.994 ----- 0.041 RESID 91 (E): -0.176 0.075 -0.053 0.597 0.856 0.313 RESID 92 (L): 0.148 0.026 0.101 0.037 -0.026 -0.036 RESID 93 (L): -1.355 0.041 -3.937 -0.417 -0.558 -0.202 RESID 94 (R): 0.096 -0.025 0.227 -0.316 0.564 -0.451 RESID 95 (K): 0.388 -0.030 -0.507 -0.773 -0.228 0.135 RESID 96 (I): 1.685 -0.106 0.265 -0.412 -0.092 0.164 RESID 97 (D): 1.396 0.162 -0.259 -0.854 -0.784 -0.126 RESID 98 (A): -0.123 -0.137 ----- -0.786 0.568 -0.353 RESID 99 (P): ----- -0.139 -0.842 -0.003 0.264 ----- RESID 100 (V): 0.880 0.127 2.081 -0.051 -1.077 0.178 RESID 101 (M): 2.732 -0.055 -0.722 1.083 1.042 0.081 RESID 102 (A): 0.262 -0.430 0.438 0.404 -0.977 0.228 RESID 103 (K): -3.322 -0.640 ----- -0.051 1.963 -0.734 RESID 104 (P): ----- 0.089 -0.854 -0.081 1.541 ----- RESID 105 (A): 0.566 0.103 1.146 -0.021 0.118 0.594 RESID 106 (D): -0.988 -0.010 0.602 0.054 -1.176 0.301 RESID 107 (T): 2.870 -0.412 -0.214 1.262 -0.659 0.180 RESID 108 (S): 0.249 0.108 0.149 -0.593 -0.024 -0.437 RESID 109 (D): -1.139 -0.026 -0.191 -0.217 -0.016 -0.317 RESID 110 (V): 0.446 -0.261 -1.221 0.016 0.062 -0.312 RESID 111 (A): -2.932 0.415 -0.035 -0.057 -0.998 -0.136 RESID 112 (K): -3.352 -0.125 0.277 0.180 0.414 -0.346 RESID 113 (R): 0.675 -0.064 0.449 -0.072 0.094 0.059 RESID 114 (A): -1.901 -0.156 -0.430 0.155 -0.817 0.744 RESID 115 (L): -2.100 0.158 1.251 0.120 -0.971 -0.132 RESID 116 (E): 1.332 0.008 0.716 -0.356 0.168 -0.544 RESID 117 (M): 0.008 -0.093 -0.720 0.609 0.622 0.223 RESID 118 (C): -5.883 0.181 -1.058 -0.104 -1.476 0.091 RESID 119 (G): 3.163 ----- 2.011 0.741 ----- 0.036 RESID 120 (G): -0.860 ----- 0.888 -0.777 ----- -0.448 RESID 121 (D): -0.403 -0.116 0.740 0.125 -0.120 0.369 RESID 122 (K): -2.624 0.303 1.990 -0.664 0.137 -0.106 RESID 123 (E): -0.136 0.178 ----- -0.587 -0.160 -0.125 RESID 124 (P): ----- -0.085 0.089 0.530 2.161 ----- DATA CS_STAT_INFO N RMS: 2.817 ppm Count: 114 Average Difference: 0.452 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 131 Average Difference: -0.016 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 114 Average Difference: 0.134 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 123 Average Difference: 0.066 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 115 Average Difference: -0.217 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 114 Average Difference: 0.031 +/- 0.541 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 121.831 1.592 RESID 2 (A): HA 4.357 4.357 4.259 0.098 RESID 2 (A): C 177.811 177.811 176.734 1.077 RESID 2 (A): CA 52.652 52.652 52.119 0.533 RESID 2 (A): CB 19.488 19.488 19.355 0.133 RESID 2 (A): H 7.983 7.983 8.025 -0.042 RESID 3 (M): N 119.390 119.390 118.653 0.737 RESID 3 (M): HA 4.482 4.482 4.587 -0.105 RESID 3 (M): C 176.569 176.569 176.308 0.261 RESID 3 (M): CA 55.570 55.570 56.242 -0.672 RESID 3 (M): CB 32.900 32.900 32.599 0.301 RESID 3 (M): H 8.570 8.570 8.263 0.307 RESID 4 (G): N 110.130 110.130 112.603 -2.473 RESID 4 (G): C 173.630 173.630 173.287 0.343 RESID 4 (G): CA 45.270 45.270 44.188 1.082 RESID 4 (G): H 8.370 8.370 8.464 -0.094 RESID 5 (M): N 121.570 121.570 123.655 -2.085 RESID 5 (M): HA 4.780 4.780 4.685 0.095 RESID 5 (M): CA 53.630 53.630 53.458 0.172 RESID 5 (M): CB 33.140 33.140 33.111 0.028 RESID 5 (M): H 8.210 8.210 8.382 -0.172 RESID 6 (P): HA 4.505 4.505 4.580 -0.075 RESID 6 (P): C 174.520 174.520 175.709 -1.189 RESID 6 (P): CA 62.980 62.980 62.042 0.938 RESID 6 (P): CB 32.400 32.400 32.514 -0.114 RESID 7 (K): N 123.443 123.443 124.855 -1.412 RESID 7 (K): HA 5.000 5.000 4.712 0.288 RESID 7 (K): C 175.920 175.920 176.123 -0.203 RESID 7 (K): CA 54.911 54.911 55.170 -0.259 RESID 7 (K): CB 33.635 33.635 32.313 1.322 RESID 7 (K): H 9.675 9.675 9.128 0.547 RESID 8 (V): N 125.859 125.859 127.829 -1.970 RESID 8 (V): HA 4.723 4.723 4.927 -0.204 RESID 8 (V): C 174.630 174.630 173.997 0.633 RESID 8 (V): CA 59.726 59.726 60.828 -1.102 RESID 8 (V): CB 34.991 34.991 33.449 1.542 RESID 8 (V): H 8.851 8.851 9.085 -0.234 RESID 9 (L): N 127.114 127.114 129.589 -2.475 RESID 9 (L): HA 5.190 5.190 4.853 0.337 RESID 9 (L): C 174.090 174.090 174.606 -0.516 RESID 9 (L): CA 53.090 53.090 53.303 -0.213 RESID 9 (L): CB 45.007 45.007 44.196 0.811 RESID 9 (L): H 7.881 7.881 8.666 -0.785 RESID 10 (V): N 128.024 128.024 127.874 0.150 RESID 10 (V): HA 4.647 4.647 4.426 0.221 RESID 10 (V): C 172.900 172.900 174.070 -1.170 RESID 10 (V): CA 61.206 61.206 61.795 -0.590 RESID 10 (V): CB 34.541 34.541 33.120 1.421 RESID 10 (V): H 8.952 8.952 9.184 -0.232 RESID 11 (L): N 128.979 128.979 129.652 -0.673 RESID 11 (L): HA 5.504 5.504 5.323 0.181 RESID 11 (L): C 174.450 174.450 175.120 -0.670 RESID 11 (L): CA 52.328 52.328 52.773 -0.445 RESID 11 (L): CB 45.000 45.000 41.423 3.577 RESID 11 (L): H 8.433 8.433 9.226 -0.793 RESID 12 (E): N 128.158 128.158 124.637 3.521 RESID 12 (E): HA 4.294 4.294 4.579 -0.285 RESID 12 (E): C 173.120 173.120 174.700 -1.580 RESID 12 (E): CA 56.964 56.964 55.876 1.088 RESID 12 (E): CB 32.201 32.201 33.221 -1.020 RESID 12 (E): H 8.532 8.532 8.892 -0.360 RESID 13 (D): N 123.077 123.077 126.719 -3.642 RESID 13 (D): HA 4.659 4.659 4.590 0.069 RESID 13 (D): C 176.090 176.090 176.512 -0.422 RESID 13 (D): CA 55.140 55.140 55.303 -0.164 RESID 13 (D): CB 40.524 40.524 41.882 -1.358 RESID 13 (D): H 8.803 8.803 8.665 0.138 RESID 14 (E): N 126.685 126.685 120.605 6.080 RESID 14 (E): HA 4.809 4.809 4.635 0.174 RESID 14 (E): CA 54.574 54.574 53.189 1.385 RESID 14 (E): CB 29.310 29.310 29.836 -0.526 RESID 14 (E): H 10.077 10.077 8.249 1.828 RESID 15 (P): HA 4.273 4.273 4.232 0.041 RESID 15 (P): C 179.110 179.110 177.722 1.388 RESID 15 (P): CA 65.472 65.472 65.264 0.208 RESID 15 (P): CB 32.462 32.462 31.696 0.766 RESID 16 (L): N 118.358 118.358 119.276 -0.918 RESID 16 (L): HA 4.131 4.131 4.121 0.010 RESID 16 (L): C 179.260 179.260 178.557 0.703 RESID 16 (L): CA 58.306 58.306 58.109 0.197 RESID 16 (L): CB 41.731 41.731 41.221 0.510 RESID 16 (L): H 8.851 8.851 7.406 1.445 RESID 17 (I): N 117.680 117.680 119.152 -1.472 RESID 17 (I): HA 3.832 3.832 3.629 0.203 RESID 17 (I): C 178.230 178.230 178.120 0.110 RESID 17 (I): CA 63.344 63.344 64.990 -1.646 RESID 17 (I): CB 36.564 36.564 37.317 -0.753 RESID 17 (I): H 6.886 6.886 7.371 -0.485 RESID 18 (A): N 122.321 122.321 123.161 -0.840 RESID 18 (A): HA 3.720 3.720 3.913 -0.193 RESID 18 (A): C 178.900 178.900 179.349 -0.449 RESID 18 (A): CA 55.890 55.890 55.441 0.449 RESID 18 (A): CB 18.165 18.165 18.270 -0.105 RESID 18 (A): H 7.988 7.988 8.684 -0.696 RESID 19 (M): N 115.807 115.807 118.600 -2.793 RESID 19 (M): HA 3.999 3.999 4.351 -0.352 RESID 19 (M): C 177.180 177.180 178.353 -1.173 RESID 19 (M): CA 58.144 58.144 59.132 -0.988 RESID 19 (M): CB 32.852 32.852 32.926 -0.074 RESID 19 (M): H 8.204 8.204 8.526 -0.322 RESID 20 (N): N 117.843 117.843 119.274 -1.431 RESID 20 (N): HA 4.545 4.545 4.650 -0.105 RESID 20 (N): C 179.590 179.590 178.317 1.273 RESID 20 (N): CA 56.222 56.222 56.355 -0.133 RESID 20 (N): CB 38.005 38.005 38.340 -0.335 RESID 20 (N): H 7.839 7.839 8.313 -0.474 RESID 21 (L): N 121.749 121.749 121.705 0.044 RESID 21 (L): HA 4.055 4.055 4.103 -0.048 RESID 21 (L): C 177.750 177.750 178.712 -0.962 RESID 21 (L): CA 58.268 58.268 58.459 -0.191 RESID 21 (L): CB 42.605 42.605 41.905 0.700 RESID 21 (L): H 8.601 8.601 8.784 -0.183 RESID 22 (Q): N 120.991 120.991 119.813 1.178 RESID 22 (Q): HA 3.935 3.935 3.964 -0.029 RESID 22 (Q): C 178.070 178.070 178.540 -0.470 RESID 22 (Q): CA 60.463 60.463 59.561 0.902 RESID 22 (Q): CB 26.902 26.902 28.610 -1.708 RESID 22 (Q): H 8.749 8.749 8.380 0.369 RESID 23 (Y): N 117.446 117.446 118.364 -0.918 RESID 23 (Y): HA 4.517 4.517 4.333 0.184 RESID 23 (Y): C 178.210 178.210 178.268 -0.058 RESID 23 (Y): CA 59.425 59.425 61.385 -1.960 RESID 23 (Y): CB 36.975 36.975 38.161 -1.186 RESID 23 (Y): H 8.450 8.450 8.686 -0.236 RESID 24 (A): N 121.627 121.627 123.094 -1.467 RESID 24 (A): HA 4.100 4.100 4.049 0.051 RESID 24 (A): C 180.910 180.910 179.299 1.611 RESID 24 (A): CA 55.060 55.060 54.882 0.178 RESID 24 (A): CB 18.070 18.070 18.082 -0.012 RESID 24 (A): H 7.765 7.765 7.923 -0.158 RESID 25 (F): N 115.589 115.589 117.873 -2.284 RESID 25 (F): HA 3.940 3.940 4.123 -0.183 RESID 25 (F): C 179.090 179.090 178.489 0.601 RESID 25 (F): CA 63.453 63.453 62.562 0.891 RESID 25 (F): CB 39.484 39.484 38.928 0.556 RESID 25 (F): H 8.348 8.348 8.768 -0.420 RESID 26 (E): N 121.198 121.198 119.157 2.041 RESID 26 (E): HA 4.429 4.429 4.404 0.025 RESID 26 (E): C 181.680 181.680 179.372 2.308 RESID 26 (E): CA 59.737 59.737 58.760 0.977 RESID 26 (E): CB 28.925 28.925 29.338 -0.413 RESID 26 (E): H 8.822 8.822 8.544 0.278 RESID 27 (D): N 121.846 121.846 120.421 1.425 RESID 27 (D): HA 4.468 4.468 4.514 -0.046 RESID 27 (D): C 177.880 177.880 177.598 0.282 RESID 27 (D): CA 56.996 56.996 56.602 0.394 RESID 27 (D): CB 40.640 40.640 41.007 -0.367 RESID 27 (D): H 8.424 8.424 7.902 0.522 RESID 28 (E): N 115.759 115.759 117.165 -1.406 RESID 28 (E): HA 4.331 4.331 4.429 -0.098 RESID 28 (E): C 176.460 176.460 176.845 -0.385 RESID 28 (E): CA 55.395 55.395 55.684 -0.289 RESID 28 (E): CB 30.264 30.264 29.575 0.689 RESID 28 (E): H 7.170 7.170 7.587 -0.417 RESID 29 (G): N 106.899 106.899 107.647 -0.748 RESID 29 (G): C 173.160 173.160 173.049 0.111 RESID 29 (G): CA 45.589 45.589 45.489 0.100 RESID 29 (G): H 7.889 7.889 7.801 0.088 RESID 30 (A): N 121.007 121.007 121.361 -0.354 RESID 30 (A): HA 4.680 4.680 5.122 -0.442 RESID 30 (A): C 175.880 175.880 175.304 0.576 RESID 30 (A): CA 50.666 50.666 50.509 0.157 RESID 30 (A): CB 21.882 21.882 22.178 -0.296 RESID 30 (A): H 7.743 7.743 7.615 0.128 RESID 31 (E): N 120.065 120.065 120.041 0.024 RESID 31 (E): HA 4.664 4.664 4.681 -0.017 RESID 31 (E): C 175.430 175.430 174.544 0.886 RESID 31 (E): CA 55.136 55.136 55.156 -0.020 RESID 31 (E): CB 32.126 32.126 32.242 -0.116 RESID 31 (E): H 8.595 8.595 8.463 0.132 RESID 32 (V): N 123.414 123.414 125.276 -1.862 RESID 32 (V): HA 4.787 4.787 4.762 0.025 RESID 32 (V): C 175.290 175.290 175.722 -0.432 RESID 32 (V): CA 60.802 60.802 60.023 0.779 RESID 32 (V): CB 34.991 34.991 33.538 1.453 RESID 32 (V): H 8.872 8.872 8.475 0.397 RESID 33 (V): N 128.158 128.158 127.272 0.886 RESID 33 (V): HA 4.226 4.226 4.307 -0.081 RESID 33 (V): C 173.830 173.830 174.499 -0.669 RESID 33 (V): CA 60.990 60.990 60.888 0.102 RESID 33 (V): CB 33.736 33.736 34.129 -0.393 RESID 33 (V): H 9.042 9.042 9.093 -0.051 RESID 34 (V): N 126.239 126.239 125.933 0.306 RESID 34 (V): HA 4.751 4.751 4.348 0.403 RESID 34 (V): C 175.100 175.100 174.993 0.107 RESID 34 (V): CA 61.389 61.389 61.357 0.032 RESID 34 (V): CB 33.193 33.193 32.849 0.344 RESID 34 (V): H 8.522 8.522 8.462 0.060 RESID 35 (A): N 129.955 129.955 129.355 0.600 RESID 35 (A): HA 4.682 4.682 5.001 -0.319 RESID 35 (A): C 174.380 174.380 175.934 -1.554 RESID 35 (A): CA 50.154 50.154 50.614 -0.460 RESID 35 (A): CB 22.922 22.922 22.445 0.477 RESID 35 (A): H 9.388 9.388 8.955 0.433 RESID 36 (A): N 121.011 121.011 123.593 -2.582 RESID 36 (A): HA 4.632 4.632 4.651 -0.019 RESID 36 (A): C 176.490 176.490 176.537 -0.047 RESID 36 (A): CA 51.778 51.778 52.572 -0.794 RESID 36 (A): CB 21.506 21.506 19.509 1.996 RESID 36 (A): H 8.539 8.539 8.580 -0.041 RESID 37 (T): N 102.880 102.880 106.044 -3.164 RESID 37 (T): HA 4.620 4.620 4.508 0.112 RESID 37 (T): C 174.710 174.710 175.217 -0.507 RESID 37 (T): CA 57.520 57.520 59.976 -2.456 RESID 37 (T): CB 72.972 72.972 72.043 0.929 RESID 37 (T): H 7.019 7.019 7.134 -0.115 RESID 38 (C): N 120.553 120.553 120.775 -0.222 RESID 38 (C): HA 3.677 3.677 4.010 -0.333 RESID 38 (C): C 176.020 176.020 176.845 -0.825 RESID 38 (C): CA 63.179 63.179 64.183 -1.004 RESID 38 (C): CB 26.317 26.317 27.613 -1.296 RESID 38 (C): H 9.398 9.398 9.030 0.368 RESID 39 (E): N 118.521 118.521 120.026 -1.505 RESID 39 (E): HA 3.829 3.829 3.942 -0.113 RESID 39 (E): C 179.470 179.470 179.153 0.317 RESID 39 (E): CA 60.594 60.594 59.656 0.938 RESID 39 (E): CB 28.963 28.963 29.221 -0.258 RESID 39 (E): H 8.960 8.960 8.585 0.375 RESID 40 (Q): N 118.602 118.602 118.730 -0.128 RESID 40 (Q): HA 4.021 4.021 4.006 0.015 RESID 40 (Q): C 176.211 176.211 178.388 -2.177 RESID 40 (Q): CA 58.306 58.306 58.599 -0.293 RESID 40 (Q): CB 28.925 28.925 28.593 0.332 RESID 40 (Q): H 7.855 7.855 8.064 -0.209 RESID 41 (A): N 122.395 122.395 123.279 -0.884 RESID 41 (A): HA 3.735 3.735 3.966 -0.231 RESID 41 (A): C 178.440 178.440 179.458 -1.018 RESID 41 (A): CA 55.178 55.178 55.268 -0.090 RESID 41 (A): CB 19.872 19.872 18.406 1.466 RESID 41 (A): H 8.009 8.009 7.653 0.356 RESID 42 (L): N 116.832 116.832 118.386 -1.554 RESID 42 (L): HA 3.875 3.875 3.843 0.032 RESID 42 (L): C 180.080 180.080 179.112 0.968 RESID 42 (L): CA 58.011 58.011 57.599 0.412 RESID 42 (L): CB 40.961 40.961 41.161 -0.200 RESID 42 (L): H 8.497 8.497 8.565 -0.068 RESID 43 (K): N 121.087 121.087 120.252 0.835 RESID 43 (K): HA 4.065 4.065 3.899 0.166 RESID 43 (K): C 178.500 178.500 178.872 -0.372 RESID 43 (K): CA 59.256 59.256 59.899 -0.643 RESID 43 (K): CB 32.295 32.295 32.232 0.063 RESID 43 (K): H 7.593 7.593 7.772 -0.179 RESID 44 (S): N 115.150 115.150 115.403 -0.253 RESID 44 (S): HA 4.130 4.130 4.228 -0.098 RESID 44 (S): C 176.430 176.430 176.736 -0.306 RESID 44 (S): CA 62.900 62.900 61.462 1.438 RESID 44 (S): CB 62.900 62.900 62.978 -0.078 RESID 44 (S): H 8.100 8.100 7.844 0.256 RESID 45 (L): N 120.050 120.050 122.757 -2.707 RESID 45 (L): HA 4.121 4.121 4.011 0.110 RESID 45 (L): C 177.260 177.260 178.210 -0.950 RESID 45 (L): CA 56.770 56.770 57.731 -0.961 RESID 45 (L): CB 42.389 42.389 41.096 1.293 RESID 45 (L): H 8.050 8.050 8.493 -0.443 RESID 46 (A): N 119.940 119.940 119.251 0.689 RESID 46 (A): HA 4.093 4.093 4.120 -0.027 RESID 46 (A): C 179.310 179.310 179.548 -0.238 RESID 46 (A): CA 54.126 54.126 54.336 -0.210 RESID 46 (A): CB 18.412 18.412 18.632 -0.220 RESID 46 (A): H 7.360 7.360 7.742 -0.382 RESID 47 (D): N 115.277 115.277 118.701 -3.424 RESID 47 (D): HA 4.610 4.610 4.628 -0.017 RESID 47 (D): C 175.930 175.930 176.741 -0.811 RESID 47 (D): CA 55.087 55.087 55.678 -0.591 RESID 47 (D): CB 42.364 42.364 41.946 0.418 RESID 47 (D): H 7.583 7.583 8.113 -0.530 RESID 48 (N): N 116.977 116.977 116.566 0.411 RESID 48 (N): HA 5.219 5.219 5.152 0.067 RESID 48 (N): CA 51.096 51.096 51.073 0.023 RESID 48 (N): CB 42.381 42.381 40.373 2.008 RESID 48 (N): H 7.727 7.727 8.316 -0.589 RESID 49 (P): HA 4.551 4.551 4.622 -0.071 RESID 49 (P): C 174.890 174.890 175.471 -0.581 RESID 49 (P): CA 62.093 62.093 62.227 -0.134 RESID 49 (P): CB 29.940 29.940 31.139 -1.199 RESID 50 (I): N 122.280 122.280 124.141 -1.861 RESID 50 (I): HA 3.908 3.908 3.907 0.001 RESID 50 (I): C 174.840 174.840 175.933 -1.093 RESID 50 (I): CA 58.580 58.580 60.848 -2.268 RESID 50 (I): CB 38.850 38.850 37.031 1.819 RESID 50 (I): H 7.420 7.420 7.909 -0.489 RESID 51 (D): N 123.770 123.770 126.634 -2.864 RESID 51 (D): HA 4.749 4.749 4.825 -0.076 RESID 51 (D): C 175.114 175.114 176.022 -0.908 RESID 51 (D): CA 56.930 56.930 56.113 0.817 RESID 51 (D): CB 44.360 44.360 43.047 1.313 RESID 51 (D): H 9.310 9.310 8.738 0.572 RESID 52 (V): N 114.454 114.454 117.807 -3.353 RESID 52 (V): HA 4.874 4.874 5.133 -0.259 RESID 52 (V): C 171.129 171.129 172.934 -1.805 RESID 52 (V): CA 59.850 59.850 60.235 -0.385 RESID 52 (V): CB 32.980 32.980 35.295 -2.315 RESID 52 (V): H 7.580 7.580 7.684 -0.104 RESID 53 (A): N 124.620 124.620 126.119 -1.499 RESID 53 (A): HA 5.665 5.665 5.147 0.518 RESID 53 (A): C 175.100 175.100 174.914 0.186 RESID 53 (A): CA 49.810 49.810 50.524 -0.714 RESID 53 (A): CB 25.750 25.750 22.650 3.100 RESID 53 (A): H 7.780 7.780 8.576 -0.796 RESID 54 (V): N 118.950 118.950 116.999 1.951 RESID 54 (V): HA 4.647 4.647 5.135 -0.488 RESID 54 (V): C 174.020 174.020 174.302 -0.282 RESID 54 (V): CA 61.580 61.580 61.092 0.488 RESID 54 (V): CB 34.320 34.320 33.659 0.661 RESID 54 (V): H 8.730 8.730 8.968 -0.238 RESID 55 (L): N 124.820 124.820 128.195 -3.375 RESID 55 (L): HA 4.953 4.953 4.697 0.256 RESID 55 (L): C 176.110 176.110 175.722 0.388 RESID 55 (L): CA 53.540 53.540 53.886 -0.346 RESID 55 (L): CB 42.690 42.690 43.596 -0.906 RESID 55 (L): H 9.240 9.240 9.278 -0.038 RESID 56 (D): N 124.220 124.220 125.179 -0.959 RESID 56 (D): HA 5.629 5.629 4.728 0.901 RESID 56 (D): C 174.460 174.460 176.594 -2.134 RESID 56 (D): CA 52.930 52.930 53.050 -0.120 RESID 56 (D): CB 43.400 43.400 42.690 0.710 RESID 56 (D): H 8.360 8.360 8.733 -0.373 RESID 57 (V): N 119.581 119.581 123.676 -4.095 RESID 57 (V): HA 4.239 4.239 3.918 0.321 RESID 57 (V): C 175.480 175.480 175.863 -0.383 RESID 57 (V): CA 64.564 64.564 62.291 2.273 RESID 57 (V): CB 32.520 32.520 31.934 0.586 RESID 57 (V): H 7.022 7.022 8.407 -1.385 RESID 58 (N): N 114.490 114.490 118.007 -3.517 RESID 58 (N): HA 4.693 4.693 4.770 -0.077 RESID 58 (N): C 173.400 173.400 175.199 -1.799 RESID 58 (N): CA 53.570 53.570 51.833 1.737 RESID 58 (N): CB 38.820 38.820 39.118 -0.298 RESID 58 (N): H 8.600 8.600 8.292 0.308 RESID 59 (L): N 130.670 130.670 121.300 9.370 RESID 59 (L): HA 4.647 4.647 4.103 0.544 RESID 59 (L): C 175.340 175.340 177.697 -2.357 RESID 59 (L): CA 53.550 53.550 56.700 -3.150 RESID 59 (L): CB 41.430 41.430 41.676 -0.246 RESID 59 (L): H 8.260 8.260 7.958 0.302 RESID 60 (G): N 109.030 109.030 103.804 5.226 RESID 60 (G): CA 44.610 44.610 44.941 -0.331 RESID 60 (G): H 7.860 7.860 7.813 0.047 RESID 61 (P): HA 4.385 4.385 4.338 0.047 RESID 61 (P): C 177.960 177.960 177.676 0.284 RESID 61 (P): CA 64.888 64.888 64.866 0.022 RESID 61 (P): CB 32.070 32.070 32.206 -0.136 RESID 62 (K): N 115.984 115.984 114.889 1.095 RESID 62 (K): HA 4.524 4.524 4.476 0.049 RESID 62 (K): C 175.810 175.810 175.922 -0.112 RESID 62 (K): CA 55.444 55.444 56.513 -1.069 RESID 62 (K): CB 33.216 33.216 33.165 0.051 RESID 62 (K): H 8.625 8.625 7.893 0.732 RESID 63 (S): N 113.432 113.432 117.379 -3.947 RESID 63 (S): HA 4.609 4.609 4.258 0.351 RESID 63 (S): C 172.560 172.560 172.960 -0.400 RESID 63 (S): CA 57.715 57.715 59.420 -1.706 RESID 63 (S): CB 64.866 64.866 63.375 1.491 RESID 63 (S): H 7.389 7.389 7.967 -0.578 RESID 64 (H): N 122.580 122.580 119.489 3.091 RESID 64 (H): HA 5.833 5.833 4.835 0.998 RESID 64 (H): C 176.210 176.210 174.116 2.094 RESID 64 (H): CA 54.006 54.006 54.083 -0.077 RESID 64 (H): CB 34.092 34.092 32.555 1.537 RESID 64 (H): H 7.762 7.762 7.789 -0.027 RESID 65 (C): N 111.478 111.478 120.713 -9.235 RESID 65 (C): HA 4.342 4.342 4.690 -0.348 RESID 65 (C): C 175.881 175.881 175.301 0.580 RESID 65 (C): CA 57.980 57.980 57.688 0.292 RESID 65 (C): CB 29.790 29.790 26.398 3.392 RESID 65 (C): H 7.946 7.946 8.155 -0.209 RESID 66 (G): N 120.340 120.340 113.714 6.626 RESID 66 (G): CA 48.880 48.880 46.167 2.713 RESID 66 (G): H 11.290 11.290 8.189 3.101 RESID 67 (P): HA 4.386 4.386 4.239 0.147 RESID 67 (P): C 179.860 179.860 178.215 1.645 RESID 67 (P): CA 65.388 65.388 65.571 -0.183 RESID 67 (P): CB 32.970 32.970 31.485 1.486 RESID 68 (V): N 116.564 116.564 117.295 -0.731 RESID 68 (V): HA 3.494 3.494 3.563 -0.069 RESID 68 (V): C 176.350 176.350 177.452 -1.102 RESID 68 (V): CA 64.839 64.839 66.419 -1.581 RESID 68 (V): CB 31.396 31.396 31.112 0.284 RESID 68 (V): H 7.471 7.471 7.645 -0.174 RESID 69 (A): N 122.825 122.825 122.775 0.050 RESID 69 (A): HA 3.085 3.085 3.254 -0.169 RESID 69 (A): C 179.280 179.280 179.289 -0.009 RESID 69 (A): CA 55.209 55.209 55.191 0.018 RESID 69 (A): CB 18.141 18.141 17.909 0.233 RESID 69 (A): H 7.880 7.880 7.670 0.210 RESID 70 (D): N 116.269 116.269 119.002 -2.733 RESID 70 (D): HA 4.314 4.314 4.275 0.039 RESID 70 (D): C 178.300 178.300 178.395 -0.095 RESID 70 (D): CA 57.530 57.530 58.026 -0.496 RESID 70 (D): CB 40.582 40.582 40.765 -0.183 RESID 70 (D): H 8.316 8.316 7.846 0.470 RESID 71 (A): N 122.771 122.771 123.031 -0.260 RESID 71 (A): HA 4.045 4.045 4.016 0.029 RESID 71 (A): C 180.700 180.700 179.981 0.719 RESID 71 (A): CA 55.062 55.062 55.069 -0.007 RESID 71 (A): CB 18.675 18.675 18.317 0.358 RESID 71 (A): H 7.156 7.156 8.125 -0.969 RESID 72 (L): N 119.021 119.021 118.023 0.998 RESID 72 (L): HA 3.824 3.824 3.818 0.006 RESID 72 (L): C 179.560 179.560 179.351 0.209 RESID 72 (L): CA 58.351 58.351 57.700 0.651 RESID 72 (L): CB 40.437 40.437 41.407 -0.970 RESID 72 (L): H 8.250 8.250 8.357 -0.107 RESID 73 (K): N 120.087 120.087 119.324 0.763 RESID 73 (K): HA 4.431 4.431 4.195 0.236 RESID 73 (K): C 181.310 181.310 180.186 1.124 RESID 73 (K): CA 59.307 59.307 58.850 0.457 RESID 73 (K): CB 32.404 32.404 31.645 0.759 RESID 73 (K): H 8.383 8.383 8.295 0.088 RESID 74 (Q): N 118.982 118.982 118.256 0.726 RESID 74 (Q): HA 4.074 4.074 4.203 -0.129 RESID 74 (Q): C 177.620 177.620 177.273 0.347 RESID 74 (Q): CA 58.834 58.834 57.939 0.895 RESID 74 (Q): CB 28.505 28.505 28.523 -0.018 RESID 74 (Q): H 8.015 8.015 8.364 -0.349 RESID 75 (R): N 116.770 116.770 116.693 0.077 RESID 75 (R): HA 4.272 4.272 4.486 -0.214 RESID 75 (R): C 174.310 174.310 175.101 -0.791 RESID 75 (R): CA 55.950 55.950 55.160 0.790 RESID 75 (R): CB 31.780 31.780 30.745 1.035 RESID 75 (R): H 7.240 7.240 7.437 -0.197 RESID 76 (A): N 122.020 122.020 120.976 1.044 RESID 76 (A): HA 4.050 4.050 4.048 0.002 RESID 76 (A): C 176.240 176.240 176.904 -0.664 RESID 76 (A): CA 53.170 53.170 52.715 0.455 RESID 76 (A): CB 16.650 16.650 17.106 -0.456 RESID 76 (A): H 8.065 8.065 7.469 0.596 RESID 77 (I): N 122.300 122.300 119.860 2.440 RESID 77 (I): HA 4.502 4.502 4.305 0.197 RESID 77 (I): CA 58.610 58.610 58.973 -0.363 RESID 77 (I): CB 40.000 40.000 38.438 1.562 RESID 77 (I): H 8.080 8.080 8.156 -0.076 RESID 78 (P): HA 4.454 4.454 4.560 -0.106 RESID 78 (P): C 174.680 174.680 175.465 -0.785 RESID 78 (P): CA 62.622 62.622 62.689 -0.067 RESID 78 (P): CB 32.772 32.772 32.220 0.552 RESID 79 (F): N 109.800 109.800 116.376 -6.576 RESID 79 (F): HA 5.656 5.656 5.514 0.142 RESID 79 (F): C 172.780 172.780 173.518 -0.738 RESID 79 (F): CA 55.612 55.612 55.812 -0.200 RESID 79 (F): CB 42.181 42.181 42.378 -0.197 RESID 79 (F): H 7.463 7.463 7.889 -0.426 RESID 80 (I): N 114.746 114.746 119.934 -5.188 RESID 80 (I): HA 4.545 4.545 4.539 0.006 RESID 80 (I): C 174.750 174.750 175.088 -0.338 RESID 80 (I): CA 58.914 58.914 59.823 -0.909 RESID 80 (I): CB 43.079 43.079 42.481 0.598 RESID 80 (I): H 8.024 8.024 8.478 -0.454 RESID 81 (L): N 124.450 124.450 126.646 -2.196 RESID 81 (L): HA 5.470 5.470 5.137 0.333 RESID 81 (L): C 175.620 175.620 176.317 -0.697 RESID 81 (L): CA 53.345 53.345 53.285 0.060 RESID 81 (L): CB 43.304 43.304 40.033 3.271 RESID 81 (L): H 8.935 8.935 9.197 -0.262 RESID 82 (H): N 126.167 126.167 126.689 -0.522 RESID 82 (H): HA 5.880 5.880 5.188 0.692 RESID 82 (H): C 172.730 172.730 173.899 -1.169 RESID 82 (H): CA 52.947 52.947 53.739 -0.792 RESID 82 (H): CB 31.171 31.171 29.083 2.088 RESID 82 (H): H 8.828 8.828 8.388 0.440 RESID 83 (T): N 114.001 114.001 116.125 -2.124 RESID 83 (T): HA 5.305 5.305 4.943 0.362 RESID 83 (T): C 172.800 172.800 174.808 -2.008 RESID 83 (T): CA 58.807 58.807 59.389 -0.582 RESID 83 (T): CB 69.366 69.366 70.575 -1.209 RESID 83 (T): H 7.252 7.252 7.535 -0.283 RESID 84 (G): N 115.666 115.666 110.764 4.902 RESID 84 (G): C 173.764 173.764 174.387 -0.623 RESID 84 (G): CA 45.284 45.284 44.938 0.346 RESID 84 (G): H 8.483 8.483 9.049 -0.566 RESID 85 (D): N 123.490 123.490 122.465 1.025 RESID 85 (D): HA 4.982 4.982 4.967 0.015 RESID 85 (D): C 175.829 175.829 175.718 0.111 RESID 85 (D): CA 53.420 53.420 53.724 -0.304 RESID 85 (D): CB 41.560 41.560 41.159 0.401 RESID 85 (D): H 8.510 8.510 7.977 0.533 RESID 86 (L): N 122.010 122.010 121.580 0.430 RESID 86 (L): HA 3.997 3.997 4.113 -0.116 RESID 86 (L): C 178.242 178.242 178.333 -0.091 RESID 86 (L): CA 57.410 57.410 58.527 -1.117 RESID 86 (L): CB 42.000 42.000 42.219 -0.219 RESID 86 (L): H 8.210 8.210 8.088 0.122 RESID 87 (D): N 117.260 117.260 117.066 0.194 RESID 87 (D): HA 4.535 4.535 4.457 0.078 RESID 87 (D): C 178.351 178.351 178.482 -0.131 RESID 87 (D): CA 56.010 56.010 57.516 -1.506 RESID 87 (D): CB 41.400 41.400 40.309 1.091 RESID 87 (D): H 8.290 8.290 8.786 -0.496 RESID 88 (R): N 120.750 120.750 117.987 2.763 RESID 88 (R): HA 4.015 4.015 4.153 -0.138 RESID 88 (R): C 177.300 177.300 177.044 0.256 RESID 88 (R): CA 58.340 58.340 57.458 0.882 RESID 88 (R): CB 30.460 30.460 30.348 0.112 RESID 88 (R): H 8.040 8.040 8.353 -0.313 RESID 89 (H): N 115.580 115.580 116.332 -0.752 RESID 89 (H): HA 5.026 5.026 4.809 0.217 RESID 89 (H): C 175.670 175.670 175.086 0.584 RESID 89 (H): CA 55.300 55.300 55.072 0.228 RESID 89 (H): CB 29.890 29.890 30.840 -0.950 RESID 89 (H): H 7.900 7.900 7.799 0.101 RESID 90 (G): N 108.320 108.320 108.728 -0.408 RESID 90 (G): C 175.880 175.880 175.467 0.413 RESID 90 (G): CA 48.310 48.310 47.536 0.774 RESID 90 (G): H 7.790 7.790 7.778 0.012 RESID 91 (E): N 120.490 120.490 120.722 -0.232 RESID 91 (E): HA 4.043 4.043 4.089 -0.046 RESID 91 (E): C 178.410 178.410 178.599 -0.189 RESID 91 (E): CA 59.200 59.200 59.282 -0.082 RESID 91 (E): CB 29.240 29.240 28.630 0.610 RESID 91 (E): H 8.580 8.580 8.330 0.250 RESID 92 (L): N 121.740 121.740 121.086 0.654 RESID 92 (L): HA 4.048 4.048 4.091 -0.043 RESID 92 (L): C 178.630 178.630 178.398 0.232 RESID 92 (L): CA 57.690 57.690 57.639 0.051 RESID 92 (L): CB 41.820 41.820 41.722 0.098 RESID 92 (L): H 7.690 7.690 7.792 -0.102 RESID 93 (L): N 117.310 117.310 119.932 -2.622 RESID 93 (L): HA 3.881 3.881 3.811 0.070 RESID 93 (L): C 174.967 174.967 179.051 -4.084 RESID 93 (L): CA 57.940 57.940 58.501 -0.561 RESID 93 (L): CB 40.640 40.640 41.249 -0.609 RESID 93 (L): H 8.160 8.160 8.716 -0.556 RESID 94 (R): N 117.940 117.940 118.322 -0.382 RESID 94 (R): HA 4.120 4.120 4.077 0.043 RESID 94 (R): C 177.870 177.870 178.352 -0.482 RESID 94 (R): CA 58.450 58.450 59.117 -0.667 RESID 94 (R): CB 30.370 30.370 30.079 0.291 RESID 94 (R): H 7.770 7.770 8.023 -0.253 RESID 95 (K): N 118.380 118.380 118.564 -0.184 RESID 95 (K): HA 4.160 4.160 4.155 0.005 RESID 95 (K): C 177.730 177.730 178.431 -0.701 RESID 95 (K): CA 57.600 57.600 58.867 -1.267 RESID 95 (K): CB 32.770 32.770 32.875 -0.105 RESID 95 (K): H 7.640 7.640 7.481 0.159 RESID 96 (I): N 120.160 120.160 118.475 1.685 RESID 96 (I): HA 3.781 3.781 3.870 -0.089 RESID 96 (I): C 175.840 175.840 175.403 0.437 RESID 96 (I): CA 63.720 63.720 64.375 -0.655 RESID 96 (I): CB 38.670 38.670 38.856 -0.186 RESID 96 (I): H 7.980 7.980 7.937 0.043 RESID 97 (D): N 120.510 120.510 118.814 1.696 RESID 97 (D): HA 4.380 4.380 4.223 0.157 RESID 97 (D): C 173.580 173.580 173.880 -0.300 RESID 97 (D): CA 54.300 54.300 55.175 -0.875 RESID 97 (D): CB 39.490 39.490 40.085 -0.595 RESID 97 (D): H 8.160 8.160 8.346 -0.186 RESID 98 (A): N 123.800 123.800 123.292 0.508 RESID 98 (A): HA 4.550 4.550 4.510 0.040 RESID 98 (A): CA 49.860 49.860 50.814 -0.954 RESID 98 (A): CB 21.070 21.070 20.211 0.859 RESID 98 (A): H 7.680 7.680 8.090 -0.410 RESID 99 (P): HA 4.370 4.370 4.469 -0.099 RESID 99 (P): C 174.760 174.760 175.472 -0.712 RESID 99 (P): CA 62.950 62.950 63.423 -0.473 RESID 99 (P): CB 32.310 32.310 32.138 0.172 RESID 100 (V): N 120.490 120.490 121.022 -0.532 RESID 100 (V): HA 4.832 4.832 4.704 0.128 RESID 100 (V): C 176.650 176.650 175.423 1.227 RESID 100 (V): CA 60.450 60.450 61.368 -0.918 RESID 100 (V): CB 34.830 34.830 34.728 0.102 RESID 100 (V): H 8.270 8.270 8.196 0.074 RESID 101 (M): N 127.420 127.420 126.257 1.163 RESID 101 (M): HA 4.705 4.705 4.703 0.002 RESID 101 (M): C 174.490 174.490 174.898 -0.408 RESID 101 (M): CA 54.730 54.730 53.156 1.574 RESID 101 (M): CB 34.560 34.560 32.754 1.806 RESID 101 (M): H 9.240 9.240 9.097 0.143 RESID 102 (A): N 128.590 128.590 128.585 0.005 RESID 102 (A): HA 4.608 4.608 4.898 -0.290 RESID 102 (A): C 177.935 177.935 176.897 1.038 RESID 102 (A): CA 51.930 51.930 51.862 0.068 RESID 102 (A): CB 19.040 19.040 19.663 -0.623 RESID 102 (A): H 8.760 8.760 8.589 0.171 RESID 103 (K): N 120.200 120.200 124.399 -4.199 RESID 103 (K): HA 4.284 4.284 5.049 -0.765 RESID 103 (K): CA 54.370 54.370 53.855 0.515 RESID 103 (K): CB 34.190 34.190 32.243 1.947 RESID 103 (K): H 7.300 7.300 8.460 -1.160 RESID 104 (P): HA 4.611 4.611 4.453 0.158 RESID 104 (P): C 174.980 174.980 175.749 -0.769 RESID 104 (P): CA 62.626 62.626 63.437 -0.811 RESID 104 (P): CB 33.867 33.867 31.725 2.142 RESID 105 (A): N 125.082 125.082 126.572 -1.490 RESID 105 (A): HA 4.576 4.576 4.497 0.079 RESID 105 (A): C 176.890 176.890 175.904 0.986 RESID 105 (A): CA 51.177 51.177 50.879 0.298 RESID 105 (A): CB 21.735 21.735 21.590 0.145 RESID 105 (A): H 8.668 8.668 8.279 0.389 RESID 106 (D): N 122.306 122.306 124.047 -1.741 RESID 106 (D): HA 4.636 4.636 4.591 0.045 RESID 106 (D): C 178.383 178.383 177.438 0.945 RESID 106 (D): CA 54.312 54.312 54.309 0.003 RESID 106 (D): CB 41.260 41.260 42.242 -0.982 RESID 106 (D): H 8.867 8.867 8.467 0.400 RESID 107 (T): N 119.540 119.540 117.859 1.681 RESID 107 (T): HA 3.573 3.573 4.052 -0.479 RESID 107 (T): C 176.393 176.393 176.199 0.194 RESID 107 (T): CA 65.940 65.940 64.917 1.023 RESID 107 (T): CB 68.191 68.191 68.957 -0.766 RESID 107 (T): H 8.658 8.658 8.467 0.191 RESID 108 (S): N 117.095 117.095 117.687 -0.592 RESID 108 (S): HA 4.140 4.140 4.049 0.091 RESID 108 (S): C 176.143 176.143 176.161 -0.018 RESID 108 (S): CA 61.650 61.650 62.706 -1.056 RESID 108 (S): CB 62.450 62.450 62.619 -0.169 RESID 108 (S): H 8.480 8.480 8.220 0.260 RESID 109 (D): N 122.520 122.520 122.480 0.040 RESID 109 (D): HA 4.400 4.400 4.437 -0.037 RESID 109 (D): C 178.499 178.499 178.317 0.182 RESID 109 (D): CA 56.990 56.990 57.289 -0.299 RESID 109 (D): CB 40.560 40.560 40.742 -0.181 RESID 109 (D): H 7.350 7.350 7.777 -0.427 RESID 110 (V): N 120.210 120.210 119.785 0.425 RESID 110 (V): HA 3.262 3.262 3.609 -0.347 RESID 110 (V): C 176.535 176.535 177.926 -1.391 RESID 110 (V): CA 66.090 66.090 65.915 0.175 RESID 110 (V): CB 31.400 31.400 30.733 0.667 RESID 110 (V): H 7.440 7.440 7.999 -0.559 RESID 111 (A): N 118.790 118.790 121.940 -3.150 RESID 111 (A): HA 3.264 3.264 2.660 0.604 RESID 111 (A): C 179.030 179.030 179.273 -0.243 RESID 111 (A): CA 54.590 54.590 54.807 -0.217 RESID 111 (A): CB 16.480 16.480 17.470 -0.990 RESID 111 (A): H 7.610 7.610 8.030 -0.420 RESID 112 (K): N 115.540 115.540 118.734 -3.194 RESID 112 (K): HA 3.750 3.750 3.864 -0.114 RESID 112 (K): C 179.470 179.470 179.198 0.272 RESID 112 (K): CA 60.020 60.020 59.689 0.331 RESID 112 (K): CB 32.680 32.680 32.249 0.431 RESID 112 (K): H 7.840 7.840 7.941 -0.101 RESID 113 (R): N 118.590 118.590 118.755 -0.165 RESID 113 (R): HA 4.021 4.021 3.978 0.043 RESID 113 (R): C 179.120 179.120 178.779 0.341 RESID 113 (R): CA 58.180 58.180 58.790 -0.610 RESID 113 (R): CB 29.530 29.530 29.329 0.201 RESID 113 (R): H 7.860 7.860 7.787 0.073 RESID 114 (A): N 120.520 120.520 121.733 -1.213 RESID 114 (A): HA 4.046 4.046 4.179 -0.133 RESID 114 (A): C 179.280 179.280 179.738 -0.458 RESID 114 (A): CA 55.070 55.070 55.066 0.004 RESID 114 (A): CB 17.920 17.920 18.746 -0.826 RESID 114 (A): H 8.190 8.190 7.693 0.497 RESID 115 (L): N 115.820 115.820 118.249 -2.429 RESID 115 (L): HA 4.225 4.225 4.023 0.202 RESID 115 (L): C 180.490 180.490 179.347 1.143 RESID 115 (L): CA 57.600 57.600 57.599 0.001 RESID 115 (L): CB 40.590 40.590 41.476 -0.886 RESID 115 (L): H 8.320 8.320 8.364 -0.044 RESID 116 (E): N 119.789 119.789 119.731 0.058 RESID 116 (E): HA 4.109 4.109 4.025 0.084 RESID 116 (E): C 178.790 178.790 179.312 -0.522 RESID 116 (E): CA 58.625 58.625 59.325 -0.700 RESID 116 (E): CB 29.548 29.548 29.222 0.326 RESID 116 (E): H 7.904 7.904 8.570 -0.666 RESID 117 (M): N 116.426 116.426 117.246 -0.820 RESID 117 (M): HA 4.245 4.245 4.243 0.002 RESID 117 (M): C 176.890 176.890 178.232 -1.342 RESID 117 (M): CA 57.638 57.638 58.120 -0.481 RESID 117 (M): CB 33.467 33.467 32.749 0.718 RESID 117 (M): H 7.712 7.712 7.682 0.030 RESID 118 (C): N 113.993 113.993 117.977 -3.984 RESID 118 (C): HA 4.699 4.699 4.298 0.401 RESID 118 (C): C 174.750 174.750 175.530 -0.780 RESID 118 (C): CA 58.541 58.541 59.992 -1.452 RESID 118 (C): CB 28.552 28.552 29.985 -1.433 RESID 118 (C): H 7.428 7.428 7.509 -0.081 RESID 119 (G): N 109.823 109.823 107.490 2.333 RESID 119 (G): C 174.660 174.660 173.821 0.839 RESID 119 (G): CA 45.709 45.709 44.828 0.881 RESID 119 (G): H 8.056 8.056 8.033 0.023 RESID 120 (G): N 108.821 108.821 109.562 -0.741 RESID 120 (G): C 173.790 173.790 174.191 -0.401 RESID 120 (G): CA 45.326 45.326 45.955 -0.629 RESID 120 (G): H 8.301 8.301 7.841 0.460 RESID 121 (D): N 120.383 120.383 117.341 3.042 RESID 121 (D): HA 4.591 4.591 4.667 -0.076 RESID 121 (D): C 176.160 176.160 175.121 1.039 RESID 121 (D): CA 54.313 54.313 53.413 0.900 RESID 121 (D): CB 41.079 41.079 41.079 -0.000 RESID 121 (D): H 8.438 8.438 8.468 -0.030 RESID 122 (K): N 121.450 121.450 121.442 0.008 RESID 122 (K): HA 4.350 4.350 4.503 -0.153 RESID 122 (K): C 177.184 177.184 175.558 1.626 RESID 122 (K): CA 55.890 55.890 56.054 -0.164 RESID 122 (K): CB 33.190 33.190 33.911 -0.721 RESID 122 (K): H 8.258 8.258 7.975 0.283 RESID 123 (E): N 123.560 123.560 127.149 -3.589 RESID 123 (E): HA 4.550 4.550 4.544 0.006 RESID 123 (E): CA 54.470 54.470 54.076 0.394 RESID 123 (E): CB 29.640 29.640 29.186 0.455 RESID 123 (E): H 8.420 8.420 8.562 -0.142 RESID 124 (P): HA 4.384 4.384 4.422 -0.038 RESID 124 (P): C 175.770 175.770 176.035 -0.265 RESID 124 (P): CA 63.350 63.350 62.833 0.517 RESID 124 (P): CB 32.300 32.300 32.374 -0.074 N HA C CA CB H RESID 3 (M): 0.737 -0.105 0.261 -0.672 0.301 0.307 RESID 4 (G): -2.473 ----- 0.343 1.082 ----- -0.094 RESID 5 (M): -2.085 0.095 ----- 0.172 0.028 -0.172 RESID 6 (P): ----- -0.075 -1.189 0.938 -0.114 ----- RESID 7 (K): -1.412 0.288 -0.203 -0.259 1.322 0.547 RESID 8 (V): -1.970 -0.204 0.633 -1.102 1.542 -0.234 RESID 9 (L): -2.475 0.337 -0.516 -0.213 0.811 -0.785 RESID 10 (V): 0.150 0.221 -1.170 -0.590 1.421 -0.232 RESID 11 (L): -0.673 0.181 -0.670 -0.445 3.577 -0.793 RESID 12 (E): 3.521 -0.285 -1.580 1.088 -1.020 -0.360 RESID 13 (D): -3.642 0.069 -0.422 -0.164 -1.358 0.138 RESID 14 (E): 6.080 0.174 ----- 1.385 -0.526 1.828 RESID 15 (P): ----- 0.041 1.388 0.208 0.766 ----- RESID 16 (L): -0.918 0.010 0.703 0.197 0.510 1.445 RESID 17 (I): -1.472 0.203 0.110 -1.646 -0.753 -0.485 RESID 18 (A): -0.840 -0.193 -0.449 0.449 -0.105 -0.696 RESID 19 (M): -2.793 -0.352 -1.173 -0.988 -0.074 -0.322 RESID 20 (N): -1.431 -0.105 1.273 -0.133 -0.335 -0.474 RESID 21 (L): 0.044 -0.048 -0.962 -0.191 0.700 -0.183 RESID 22 (Q): 1.178 -0.029 -0.470 0.902 -1.708 0.369 RESID 23 (Y): -0.918 0.184 -0.058 -1.960 -1.186 -0.236 RESID 24 (A): -1.467 0.051 1.611 0.178 -0.012 -0.158 RESID 25 (F): -2.284 -0.183 0.601 0.891 0.556 -0.420 RESID 26 (E): 2.041 0.025 2.308 0.977 -0.413 0.278 RESID 27 (D): 1.425 -0.046 0.282 0.394 -0.367 0.522 RESID 28 (E): -1.406 -0.098 -0.385 -0.289 0.689 -0.417 RESID 29 (G): -0.748 ----- 0.111 0.100 ----- 0.088 RESID 30 (A): -0.354 -0.442 0.576 0.157 -0.296 0.128 RESID 31 (E): 0.024 -0.017 0.886 -0.020 -0.116 0.132 RESID 32 (V): -1.862 0.025 -0.432 0.779 1.453 0.397 RESID 33 (V): 0.886 -0.081 -0.669 0.102 -0.393 -0.051 RESID 34 (V): 0.306 0.403 0.107 0.032 0.344 0.060 RESID 35 (A): 0.600 -0.319 -1.554 -0.460 0.477 0.433 RESID 36 (A): -2.582 -0.019 -0.047 -0.794 1.996 -0.041 RESID 37 (T): -3.164 0.112 -0.507 -2.456 0.929 -0.115 RESID 38 (C): -0.222 -0.333 -0.825 -1.004 -1.296 0.368 RESID 39 (E): -1.505 -0.113 0.317 0.938 -0.258 0.375 RESID 40 (Q): -0.128 0.015 -2.177 -0.293 0.332 -0.209 RESID 41 (A): -0.884 -0.231 -1.018 -0.090 1.466 0.356 RESID 42 (L): -1.554 0.032 0.968 0.412 -0.200 -0.068 RESID 43 (K): 0.835 0.166 -0.372 -0.643 0.063 -0.179 RESID 44 (S): -0.253 -0.098 -0.306 1.438 -0.078 0.256 RESID 45 (L): -2.707 0.110 -0.950 -0.961 1.293 -0.443 RESID 46 (A): 0.689 -0.027 -0.238 -0.210 -0.220 -0.382 RESID 47 (D): -3.424 -0.017 -0.811 -0.591 0.418 -0.530 RESID 48 (N): 0.411 0.067 ----- 0.023 2.008 -0.589 RESID 49 (P): ----- -0.071 -0.581 -0.134 -1.199 ----- RESID 50 (I): -1.861 0.001 -1.093 -2.268 1.819 -0.489 RESID 51 (D): -2.864 -0.076 -0.908 0.817 1.313 0.572 RESID 52 (V): -3.353 -0.259 -1.805 -0.385 -2.315 -0.104 RESID 53 (A): -1.499 0.518 0.186 -0.714 3.100 -0.796 RESID 54 (V): 1.951 -0.488 -0.282 0.488 0.661 -0.238 RESID 55 (L): -3.375 0.256 0.388 -0.346 -0.906 -0.038 RESID 56 (D): -0.959 0.901 -2.134 -0.120 0.710 -0.373 RESID 57 (V): -4.095 0.321 -0.383 2.273 0.586 -1.385 RESID 58 (N): -3.517 -0.077 -1.799 1.737 -0.298 0.308 RESID 59 (L): 9.370 0.544 -2.357 -3.150 -0.246 0.302 RESID 60 (G): 5.226 ----- ----- -0.331 ----- 0.047 RESID 61 (P): ----- 0.047 0.284 0.022 -0.136 ----- RESID 62 (K): 1.095 0.049 -0.112 -1.069 0.051 0.732 RESID 63 (S): -3.947 0.351 -0.400 -1.706 1.491 -0.578 RESID 64 (H): 3.091 0.998 2.094 -0.077 1.537 -0.027 RESID 65 (C): -9.235 -0.348 0.580 0.292 3.392 -0.209 RESID 66 (G): 6.626 ----- ----- 2.713 ----- 3.101 RESID 67 (P): ----- 0.147 1.645 -0.183 1.486 ----- RESID 68 (V): -0.731 -0.069 -1.102 -1.581 0.284 -0.174 RESID 69 (A): 0.050 -0.169 -0.009 0.018 0.233 0.210 RESID 70 (D): -2.733 0.039 -0.095 -0.496 -0.183 0.470 RESID 71 (A): -0.260 0.029 0.719 -0.007 0.358 -0.969 RESID 72 (L): 0.998 0.006 0.209 0.651 -0.970 -0.107 RESID 73 (K): 0.763 0.236 1.124 0.457 0.759 0.088 RESID 74 (Q): 0.726 -0.129 0.347 0.895 -0.018 -0.349 RESID 75 (R): 0.077 -0.214 -0.791 0.790 1.035 -0.197 RESID 76 (A): 1.044 0.002 -0.664 0.455 -0.456 0.596 RESID 77 (I): 2.440 0.197 ----- -0.363 1.562 -0.076 RESID 78 (P): ----- -0.106 -0.785 -0.067 0.552 ----- RESID 79 (F): -6.576 0.142 -0.738 -0.200 -0.197 -0.426 RESID 80 (I): -5.188 0.006 -0.338 -0.909 0.598 -0.454 RESID 81 (L): -2.196 0.333 -0.697 0.060 3.271 -0.262 RESID 82 (H): -0.522 0.692 -1.169 -0.792 2.088 0.440 RESID 83 (T): -2.124 0.362 -2.008 -0.582 -1.209 -0.283 RESID 84 (G): 4.902 ----- -0.623 0.346 ----- -0.566 RESID 85 (D): 1.025 0.015 0.111 -0.304 0.401 0.533 RESID 86 (L): 0.430 -0.116 -0.091 -1.117 -0.219 0.122 RESID 87 (D): 0.194 0.078 -0.131 -1.506 1.091 -0.496 RESID 88 (R): 2.763 -0.138 0.256 0.882 0.112 -0.313 RESID 89 (H): -0.752 0.217 0.584 0.228 -0.950 0.101 RESID 90 (G): -0.408 ----- 0.413 0.774 ----- 0.012 RESID 91 (E): -0.232 -0.046 -0.189 -0.082 0.610 0.250 RESID 92 (L): 0.654 -0.043 0.232 0.051 0.098 -0.102 RESID 93 (L): -2.622 0.070 -4.084 -0.561 -0.609 -0.556 RESID 94 (R): -0.382 0.043 -0.482 -0.667 0.291 -0.253 RESID 95 (K): -0.184 0.005 -0.701 -1.267 -0.105 0.159 RESID 96 (I): 1.685 -0.089 0.437 -0.655 -0.186 0.043 RESID 97 (D): 1.696 0.157 -0.300 -0.875 -0.595 -0.186 RESID 98 (A): 0.508 0.040 ----- -0.954 0.859 -0.410 RESID 99 (P): ----- -0.099 -0.712 -0.473 0.172 ----- RESID 100 (V): -0.532 0.128 1.227 -0.918 0.102 0.074 RESID 101 (M): 1.163 0.002 -0.408 1.574 1.806 0.143 RESID 102 (A): 0.005 -0.290 1.038 0.068 -0.623 0.171 RESID 103 (K): -4.199 -0.765 ----- 0.515 1.947 -1.160 RESID 104 (P): ----- 0.158 -0.769 -0.811 2.142 ----- RESID 105 (A): -1.490 0.079 0.986 0.298 0.145 0.389 RESID 106 (D): -1.741 0.045 0.945 0.003 -0.982 0.400 RESID 107 (T): 1.681 -0.479 0.194 1.023 -0.766 0.191 RESID 108 (S): -0.592 0.091 -0.018 -1.056 -0.169 0.260 RESID 109 (D): 0.040 -0.037 0.182 -0.299 -0.181 -0.427 RESID 110 (V): 0.425 -0.347 -1.391 0.175 0.667 -0.559 RESID 111 (A): -3.150 0.604 -0.243 -0.217 -0.990 -0.420 RESID 112 (K): -3.194 -0.114 0.272 0.331 0.431 -0.101 RESID 113 (R): -0.165 0.043 0.341 -0.610 0.201 0.073 RESID 114 (A): -1.213 -0.133 -0.458 0.004 -0.826 0.497 RESID 115 (L): -2.429 0.202 1.143 0.001 -0.886 -0.044 RESID 116 (E): 0.058 0.084 -0.522 -0.700 0.326 -0.666 RESID 117 (M): -0.820 0.002 -1.342 -0.481 0.718 0.030 RESID 118 (C): -3.984 0.401 -0.780 -1.452 -1.433 -0.081 RESID 119 (G): 2.333 ----- 0.839 0.881 ----- 0.023 RESID 120 (G): -0.741 ----- -0.401 -0.629 ----- 0.460 RESID 121 (D): 3.042 -0.076 1.039 0.900 -0.000 -0.030 RESID 122 (K): 0.008 -0.153 1.626 -0.164 -0.721 0.283 RESID 123 (E): -3.589 0.006 ----- 0.394 0.455 -0.142 RESID 124 (P): ----- -0.038 -0.265 0.517 -0.074 ----- DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 114 Average Difference: 0.513 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 131 Average Difference: -0.022 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 114 Average Difference: 0.178 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 123 Average Difference: 0.109 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 115 Average Difference: -0.290 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 114 Average Difference: 0.032 +/- 0.539 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 122.662 0.761 RESID 2 (A): HA 4.357 4.357 4.698 -0.341 RESID 2 (A): C 177.811 177.811 176.762 1.049 RESID 2 (A): CA 52.652 52.652 51.723 0.929 RESID 2 (A): CB 19.488 19.488 18.462 1.026 RESID 2 (A): H 7.983 7.983 8.246 -0.263 RESID 3 (M): N 119.390 119.390 119.996 -0.606 RESID 3 (M): HA 4.482 4.482 4.488 -0.006 RESID 3 (M): C 176.569 176.569 177.365 -0.796 RESID 3 (M): CA 55.570 55.570 55.356 0.214 RESID 3 (M): CB 32.900 32.900 33.795 -0.895 RESID 3 (M): H 8.570 8.570 8.019 0.551 RESID 4 (G): N 110.130 110.130 110.138 -0.008 RESID 4 (G): C 173.630 173.630 174.691 -1.061 RESID 4 (G): CA 45.270 45.270 46.194 -0.924 RESID 4 (G): H 8.370 8.370 8.463 -0.093 RESID 5 (M): N 121.570 121.570 121.570 0.000 RESID 5 (M): HA 4.780 4.780 4.963 -0.183 RESID 5 (M): CA 53.630 53.630 53.572 0.058 RESID 5 (M): CB 33.140 33.140 33.765 -0.625 RESID 5 (M): H 8.210 8.210 7.857 0.353 RESID 6 (P): HA 4.505 4.505 4.459 0.046 RESID 6 (P): C 174.520 174.520 175.821 -1.301 RESID 6 (P): CA 62.980 62.980 62.466 0.514 RESID 6 (P): CB 32.400 32.400 32.219 0.181 RESID 7 (K): N 123.443 123.443 126.471 -3.028 RESID 7 (K): HA 5.000 5.000 4.706 0.294 RESID 7 (K): C 175.920 175.920 176.025 -0.105 RESID 7 (K): CA 54.911 54.911 55.294 -0.383 RESID 7 (K): CB 33.635 33.635 32.438 1.197 RESID 7 (K): H 9.675 9.675 9.532 0.143 RESID 8 (V): N 125.859 125.859 127.599 -1.740 RESID 8 (V): HA 4.723 4.723 5.087 -0.364 RESID 8 (V): C 174.630 174.630 174.197 0.433 RESID 8 (V): CA 59.726 59.726 60.299 -0.573 RESID 8 (V): CB 34.991 34.991 32.989 2.002 RESID 8 (V): H 8.851 8.851 9.077 -0.226 RESID 9 (L): N 127.114 127.114 130.200 -3.086 RESID 9 (L): HA 5.190 5.190 4.902 0.288 RESID 9 (L): C 174.090 174.090 174.744 -0.654 RESID 9 (L): CA 53.090 53.090 53.069 0.021 RESID 9 (L): CB 45.007 45.007 43.948 1.059 RESID 9 (L): H 7.881 7.881 8.605 -0.724 RESID 10 (V): N 128.024 128.024 128.746 -0.722 RESID 10 (V): HA 4.647 4.647 4.527 0.120 RESID 10 (V): C 172.900 172.900 174.191 -1.291 RESID 10 (V): CA 61.206 61.206 62.146 -0.940 RESID 10 (V): CB 34.541 34.541 32.732 1.809 RESID 10 (V): H 8.952 8.952 9.283 -0.331 RESID 11 (L): N 128.979 128.979 130.047 -1.068 RESID 11 (L): HA 5.504 5.504 5.332 0.172 RESID 11 (L): C 174.450 174.450 175.403 -0.953 RESID 11 (L): CA 52.328 52.328 53.181 -0.853 RESID 11 (L): CB 45.000 45.000 41.529 3.471 RESID 11 (L): H 8.433 8.433 9.194 -0.761 RESID 12 (E): N 128.158 128.158 125.361 2.797 RESID 12 (E): HA 4.294 4.294 4.554 -0.260 RESID 12 (E): C 173.120 173.120 174.493 -1.373 RESID 12 (E): CA 56.964 56.964 56.187 0.777 RESID 12 (E): CB 32.201 32.201 32.990 -0.789 RESID 12 (E): H 8.532 8.532 8.738 -0.206 RESID 13 (D): N 123.077 123.077 125.244 -2.167 RESID 13 (D): HA 4.659 4.659 4.546 0.113 RESID 13 (D): C 176.090 176.090 176.887 -0.797 RESID 13 (D): CA 55.140 55.140 55.526 -0.386 RESID 13 (D): CB 40.524 40.524 41.776 -1.252 RESID 13 (D): H 8.803 8.803 8.721 0.082 RESID 14 (E): N 126.685 126.685 120.720 5.965 RESID 14 (E): HA 4.809 4.809 4.594 0.215 RESID 14 (E): CA 54.574 54.574 54.205 0.369 RESID 14 (E): CB 29.310 29.310 29.131 0.179 RESID 14 (E): H 10.077 10.077 8.499 1.578 RESID 15 (P): HA 4.273 4.273 4.267 0.006 RESID 15 (P): C 179.110 179.110 178.509 0.601 RESID 15 (P): CA 65.472 65.472 65.785 -0.313 RESID 15 (P): CB 32.462 32.462 31.889 0.573 RESID 16 (L): N 118.358 118.358 119.489 -1.131 RESID 16 (L): HA 4.131 4.131 4.167 -0.036 RESID 16 (L): C 179.260 179.260 178.580 0.680 RESID 16 (L): CA 58.306 58.306 57.766 0.540 RESID 16 (L): CB 41.731 41.731 41.462 0.269 RESID 16 (L): H 8.851 8.851 8.035 0.816 RESID 17 (I): N 117.680 117.680 119.096 -1.416 RESID 17 (I): HA 3.832 3.832 3.582 0.250 RESID 17 (I): C 178.230 178.230 177.833 0.397 RESID 17 (I): CA 63.344 63.344 65.003 -1.659 RESID 17 (I): CB 36.564 36.564 37.385 -0.821 RESID 17 (I): H 6.886 6.886 7.980 -1.094 RESID 18 (A): N 122.321 122.321 123.109 -0.788 RESID 18 (A): HA 3.720 3.720 3.921 -0.201 RESID 18 (A): C 178.900 178.900 179.415 -0.515 RESID 18 (A): CA 55.890 55.890 55.436 0.454 RESID 18 (A): CB 18.165 18.165 18.260 -0.095 RESID 18 (A): H 7.988 7.988 8.662 -0.674 RESID 19 (M): N 115.807 115.807 117.869 -2.062 RESID 19 (M): HA 3.999 3.999 4.089 -0.090 RESID 19 (M): C 177.180 177.180 178.365 -1.185 RESID 19 (M): CA 58.144 58.144 59.202 -1.058 RESID 19 (M): CB 32.852 32.852 32.747 0.105 RESID 19 (M): H 8.204 8.204 8.625 -0.421 RESID 20 (N): N 117.843 117.843 119.407 -1.564 RESID 20 (N): HA 4.545 4.545 4.659 -0.114 RESID 20 (N): C 179.590 179.590 178.349 1.241 RESID 20 (N): CA 56.222 56.222 56.416 -0.194 RESID 20 (N): CB 38.005 38.005 38.483 -0.478 RESID 20 (N): H 7.839 7.839 8.206 -0.367 RESID 21 (L): N 121.749 121.749 121.480 0.269 RESID 21 (L): HA 4.055 4.055 4.087 -0.032 RESID 21 (L): C 177.750 177.750 178.700 -0.950 RESID 21 (L): CA 58.268 58.268 58.474 -0.206 RESID 21 (L): CB 42.605 42.605 41.941 0.663 RESID 21 (L): H 8.601 8.601 8.748 -0.147 RESID 22 (Q): N 120.991 120.991 119.565 1.426 RESID 22 (Q): HA 3.935 3.935 3.984 -0.049 RESID 22 (Q): C 178.070 178.070 178.499 -0.429 RESID 22 (Q): CA 60.463 60.463 59.542 0.921 RESID 22 (Q): CB 26.902 26.902 28.608 -1.706 RESID 22 (Q): H 8.749 8.749 8.290 0.459 RESID 23 (Y): N 117.446 117.446 119.122 -1.676 RESID 23 (Y): HA 4.517 4.517 4.340 0.177 RESID 23 (Y): C 178.210 178.210 178.319 -0.109 RESID 23 (Y): CA 59.425 59.425 61.524 -2.099 RESID 23 (Y): CB 36.975 36.975 38.103 -1.128 RESID 23 (Y): H 8.450 8.450 8.666 -0.216 RESID 24 (A): N 121.627 121.627 122.335 -0.708 RESID 24 (A): HA 4.100 4.100 4.002 0.098 RESID 24 (A): C 180.910 180.910 179.227 1.683 RESID 24 (A): CA 55.060 55.060 54.896 0.164 RESID 24 (A): CB 18.070 18.070 18.162 -0.092 RESID 24 (A): H 7.765 7.765 7.863 -0.098 RESID 25 (F): N 115.589 115.589 117.869 -2.280 RESID 25 (F): HA 3.940 3.940 4.111 -0.171 RESID 25 (F): C 179.090 179.090 178.466 0.624 RESID 25 (F): CA 63.453 63.453 62.601 0.852 RESID 25 (F): CB 39.484 39.484 38.847 0.637 RESID 25 (F): H 8.348 8.348 8.577 -0.229 RESID 26 (E): N 121.198 121.198 119.339 1.859 RESID 26 (E): HA 4.429 4.429 4.284 0.145 RESID 26 (E): C 181.680 181.680 178.669 3.011 RESID 26 (E): CA 59.737 59.737 58.826 0.911 RESID 26 (E): CB 28.925 28.925 29.424 -0.499 RESID 26 (E): H 8.822 8.822 8.455 0.367 RESID 27 (D): N 121.846 121.846 118.516 3.330 RESID 27 (D): HA 4.468 4.468 4.487 -0.019 RESID 27 (D): C 177.880 177.880 178.159 -0.279 RESID 27 (D): CA 56.996 56.996 56.569 0.427 RESID 27 (D): CB 40.640 40.640 41.049 -0.409 RESID 27 (D): H 8.424 8.424 7.884 0.540 RESID 28 (E): N 115.759 115.759 116.518 -0.759 RESID 28 (E): HA 4.331 4.331 4.372 -0.041 RESID 28 (E): C 176.460 176.460 177.025 -0.565 RESID 28 (E): CA 55.395 55.395 56.341 -0.946 RESID 28 (E): CB 30.264 30.264 30.217 0.047 RESID 28 (E): H 7.170 7.170 7.677 -0.507 RESID 29 (G): N 106.899 106.899 107.348 -0.449 RESID 29 (G): C 173.160 173.160 172.902 0.258 RESID 29 (G): CA 45.589 45.589 45.187 0.402 RESID 29 (G): H 7.889 7.889 7.597 0.292 RESID 30 (A): N 121.007 121.007 121.309 -0.302 RESID 30 (A): HA 4.680 4.680 5.131 -0.451 RESID 30 (A): C 175.880 175.880 175.084 0.796 RESID 30 (A): CA 50.666 50.666 50.647 0.019 RESID 30 (A): CB 21.882 21.882 22.263 -0.381 RESID 30 (A): H 7.743 7.743 7.684 0.059 RESID 31 (E): N 120.065 120.065 119.897 0.168 RESID 31 (E): HA 4.664 4.664 4.762 -0.098 RESID 31 (E): C 175.430 175.430 174.725 0.705 RESID 31 (E): CA 55.136 55.136 54.416 0.720 RESID 31 (E): CB 32.126 32.126 32.261 -0.135 RESID 31 (E): H 8.595 8.595 8.483 0.112 RESID 32 (V): N 123.414 123.414 125.649 -2.235 RESID 32 (V): HA 4.787 4.787 4.638 0.149 RESID 32 (V): C 175.290 175.290 175.781 -0.491 RESID 32 (V): CA 60.802 60.802 60.360 0.442 RESID 32 (V): CB 34.991 34.991 33.007 1.984 RESID 32 (V): H 8.872 8.872 8.532 0.340 RESID 33 (V): N 128.158 128.158 127.366 0.792 RESID 33 (V): HA 4.226 4.226 4.316 -0.090 RESID 33 (V): C 173.830 173.830 174.556 -0.726 RESID 33 (V): CA 60.990 60.990 60.920 0.070 RESID 33 (V): CB 33.736 33.736 33.990 -0.255 RESID 33 (V): H 9.042 9.042 9.048 -0.006 RESID 34 (V): N 126.239 126.239 126.681 -0.442 RESID 34 (V): HA 4.751 4.751 4.588 0.163 RESID 34 (V): C 175.100 175.100 175.024 0.076 RESID 34 (V): CA 61.389 61.389 60.200 1.188 RESID 34 (V): CB 33.193 33.193 32.587 0.606 RESID 34 (V): H 8.522 8.522 8.538 -0.016 RESID 35 (A): N 129.955 129.955 128.918 1.037 RESID 35 (A): HA 4.682 4.682 4.720 -0.038 RESID 35 (A): C 174.380 174.380 175.375 -0.995 RESID 35 (A): CA 50.154 50.154 51.426 -1.272 RESID 35 (A): CB 22.922 22.922 22.907 0.015 RESID 35 (A): H 9.388 9.388 8.992 0.396 RESID 36 (A): N 121.011 121.011 122.131 -1.120 RESID 36 (A): HA 4.632 4.632 4.687 -0.055 RESID 36 (A): C 176.490 176.490 176.121 0.369 RESID 36 (A): CA 51.778 51.778 53.260 -1.482 RESID 36 (A): CB 21.506 21.506 19.040 2.466 RESID 36 (A): H 8.539 8.539 8.604 -0.065 RESID 37 (T): N 102.880 102.880 107.494 -4.614 RESID 37 (T): HA 4.620 4.620 4.462 0.158 RESID 37 (T): C 174.710 174.710 175.318 -0.608 RESID 37 (T): CA 57.520 57.520 59.748 -2.228 RESID 37 (T): CB 72.972 72.972 71.957 1.015 RESID 37 (T): H 7.019 7.019 7.311 -0.292 RESID 38 (C): N 120.553 120.553 118.272 2.281 RESID 38 (C): HA 3.677 3.677 4.170 -0.493 RESID 38 (C): C 176.020 176.020 176.963 -0.943 RESID 38 (C): CA 63.179 63.179 61.940 1.239 RESID 38 (C): CB 26.317 26.317 27.747 -1.430 RESID 38 (C): H 9.398 9.398 8.658 0.740 RESID 39 (E): N 118.521 118.521 121.587 -3.066 RESID 39 (E): HA 3.829 3.829 3.950 -0.121 RESID 39 (E): C 179.470 179.470 179.017 0.453 RESID 39 (E): CA 60.594 60.594 59.756 0.838 RESID 39 (E): CB 28.963 28.963 29.216 -0.253 RESID 39 (E): H 8.960 8.960 8.327 0.633 RESID 40 (Q): N 118.602 118.602 118.154 0.448 RESID 40 (Q): HA 4.021 4.021 4.019 0.002 RESID 40 (Q): C 176.211 176.211 178.288 -2.077 RESID 40 (Q): CA 58.306 58.306 58.713 -0.407 RESID 40 (Q): CB 28.925 28.925 28.000 0.925 RESID 40 (Q): H 7.855 7.855 8.202 -0.347 RESID 41 (A): N 122.395 122.395 122.665 -0.270 RESID 41 (A): HA 3.735 3.735 4.005 -0.270 RESID 41 (A): C 178.440 178.440 179.410 -0.970 RESID 41 (A): CA 55.178 55.178 55.031 0.147 RESID 41 (A): CB 19.872 19.872 18.485 1.387 RESID 41 (A): H 8.009 8.009 7.349 0.660 RESID 42 (L): N 116.832 116.832 118.406 -1.574 RESID 42 (L): HA 3.875 3.875 3.842 0.033 RESID 42 (L): C 180.080 180.080 179.042 1.038 RESID 42 (L): CA 58.011 58.011 57.499 0.512 RESID 42 (L): CB 40.961 40.961 41.136 -0.175 RESID 42 (L): H 8.497 8.497 8.719 -0.222 RESID 43 (K): N 121.087 121.087 120.475 0.612 RESID 43 (K): HA 4.065 4.065 3.890 0.175 RESID 43 (K): C 178.500 178.500 178.646 -0.146 RESID 43 (K): CA 59.256 59.256 59.905 -0.649 RESID 43 (K): CB 32.295 32.295 32.271 0.024 RESID 43 (K): H 7.593 7.593 8.110 -0.517 RESID 44 (S): N 115.150 115.150 114.737 0.413 RESID 44 (S): HA 4.130 4.130 4.307 -0.177 RESID 44 (S): C 176.430 176.430 177.068 -0.638 RESID 44 (S): CA 62.900 62.900 60.673 2.227 RESID 44 (S): CB 62.900 62.900 62.694 0.206 RESID 44 (S): H 8.100 8.100 7.692 0.408 RESID 45 (L): N 120.050 120.050 123.700 -3.650 RESID 45 (L): HA 4.121 4.121 4.108 0.013 RESID 45 (L): C 177.260 177.260 177.393 -0.133 RESID 45 (L): CA 56.770 56.770 57.221 -0.451 RESID 45 (L): CB 42.389 42.389 41.166 1.223 RESID 45 (L): H 8.050 8.050 8.257 -0.207 RESID 46 (A): N 119.940 119.940 119.412 0.528 RESID 46 (A): HA 4.093 4.093 4.171 -0.078 RESID 46 (A): C 179.310 179.310 180.201 -0.891 RESID 46 (A): CA 54.126 54.126 54.111 0.015 RESID 46 (A): CB 18.412 18.412 18.974 -0.562 RESID 46 (A): H 7.360 7.360 7.518 -0.158 RESID 47 (D): N 115.277 115.277 118.786 -3.509 RESID 47 (D): HA 4.610 4.610 4.489 0.121 RESID 47 (D): C 175.930 175.930 176.488 -0.558 RESID 47 (D): CA 55.087 55.087 56.027 -0.940 RESID 47 (D): CB 42.364 42.364 41.576 0.788 RESID 47 (D): H 7.583 7.583 8.646 -1.063 RESID 48 (N): N 116.977 116.977 116.429 0.548 RESID 48 (N): HA 5.219 5.219 5.117 0.102 RESID 48 (N): CA 51.096 51.096 50.436 0.660 RESID 48 (N): CB 42.381 42.381 39.935 2.446 RESID 48 (N): H 7.727 7.727 7.760 -0.033 RESID 49 (P): HA 4.551 4.551 4.555 -0.004 RESID 49 (P): C 174.890 174.890 175.488 -0.598 RESID 49 (P): CA 62.093 62.093 62.334 -0.241 RESID 49 (P): CB 29.940 29.940 30.941 -1.001 RESID 50 (I): N 122.280 122.280 123.862 -1.582 RESID 50 (I): HA 3.908 3.908 3.896 0.012 RESID 50 (I): C 174.840 174.840 176.046 -1.206 RESID 50 (I): CA 58.580 58.580 61.039 -2.459 RESID 50 (I): CB 38.850 38.850 36.898 1.952 RESID 50 (I): H 7.420 7.420 7.768 -0.348 RESID 51 (D): N 123.770 123.770 126.253 -2.483 RESID 51 (D): HA 4.749 4.749 4.633 0.116 RESID 51 (D): C 175.114 175.114 175.587 -0.473 RESID 51 (D): CA 56.930 56.930 56.388 0.542 RESID 51 (D): CB 44.360 44.360 43.069 1.291 RESID 51 (D): H 9.310 9.310 8.668 0.642 RESID 52 (V): N 114.454 114.454 115.927 -1.473 RESID 52 (V): HA 4.874 4.874 5.022 -0.148 RESID 52 (V): C 171.129 171.129 173.099 -1.970 RESID 52 (V): CA 59.850 59.850 59.769 0.081 RESID 52 (V): CB 32.980 32.980 35.034 -2.054 RESID 52 (V): H 7.580 7.580 7.645 -0.065 RESID 53 (A): N 124.620 124.620 126.171 -1.551 RESID 53 (A): HA 5.665 5.665 5.053 0.612 RESID 53 (A): C 175.100 175.100 175.098 0.002 RESID 53 (A): CA 49.810 49.810 50.480 -0.670 RESID 53 (A): CB 25.750 25.750 22.900 2.850 RESID 53 (A): H 7.780 7.780 8.339 -0.559 RESID 54 (V): N 118.950 118.950 117.036 1.914 RESID 54 (V): HA 4.647 4.647 5.281 -0.634 RESID 54 (V): C 174.020 174.020 174.128 -0.108 RESID 54 (V): CA 61.580 61.580 60.233 1.347 RESID 54 (V): CB 34.320 34.320 33.516 0.804 RESID 54 (V): H 8.730 8.730 8.893 -0.163 RESID 55 (L): N 124.820 124.820 128.697 -3.877 RESID 55 (L): HA 4.953 4.953 4.689 0.264 RESID 55 (L): C 176.110 176.110 175.447 0.663 RESID 55 (L): CA 53.540 53.540 53.902 -0.362 RESID 55 (L): CB 42.690 42.690 43.410 -0.720 RESID 55 (L): H 9.240 9.240 9.241 -0.001 RESID 56 (D): N 124.220 124.220 125.363 -1.143 RESID 56 (D): HA 5.629 5.629 4.727 0.902 RESID 56 (D): C 174.460 174.460 175.932 -1.472 RESID 56 (D): CA 52.930 52.930 53.796 -0.866 RESID 56 (D): CB 43.400 43.400 42.142 1.258 RESID 56 (D): H 8.360 8.360 8.967 -0.607 RESID 57 (V): N 119.581 119.581 124.686 -5.105 RESID 57 (V): HA 4.239 4.239 3.920 0.320 RESID 57 (V): C 175.480 175.480 175.559 -0.079 RESID 57 (V): CA 64.564 64.564 63.016 1.548 RESID 57 (V): CB 32.520 32.520 31.632 0.888 RESID 57 (V): H 7.022 7.022 8.429 -1.407 RESID 58 (N): N 114.490 114.490 117.469 -2.979 RESID 58 (N): HA 4.693 4.693 4.833 -0.141 RESID 58 (N): C 173.400 173.400 175.933 -2.533 RESID 58 (N): CA 53.570 53.570 51.988 1.582 RESID 58 (N): CB 38.820 38.820 38.010 0.810 RESID 58 (N): H 8.600 8.600 7.628 0.972 RESID 59 (L): N 130.670 130.670 119.802 10.868 RESID 59 (L): HA 4.647 4.647 4.218 0.429 RESID 59 (L): C 175.340 175.340 177.617 -2.277 RESID 59 (L): CA 53.550 53.550 56.267 -2.717 RESID 59 (L): CB 41.430 41.430 42.161 -0.731 RESID 59 (L): H 8.260 8.260 7.569 0.691 RESID 60 (G): N 109.030 109.030 104.213 4.817 RESID 60 (G): CA 44.610 44.610 45.126 -0.516 RESID 60 (G): H 7.860 7.860 7.597 0.263 RESID 61 (P): HA 4.385 4.385 4.322 0.062 RESID 61 (P): C 177.960 177.960 177.688 0.272 RESID 61 (P): CA 64.888 64.888 65.235 -0.347 RESID 61 (P): CB 32.070 32.070 32.355 -0.285 RESID 62 (K): N 115.984 115.984 115.229 0.755 RESID 62 (K): HA 4.524 4.524 4.572 -0.048 RESID 62 (K): C 175.810 175.810 176.076 -0.266 RESID 62 (K): CA 55.444 55.444 56.081 -0.637 RESID 62 (K): CB 33.216 33.216 33.505 -0.289 RESID 62 (K): H 8.625 8.625 7.961 0.664 RESID 63 (S): N 113.432 113.432 116.234 -2.802 RESID 63 (S): HA 4.609 4.609 4.173 0.436 RESID 63 (S): C 172.560 172.560 172.980 -0.420 RESID 63 (S): CA 57.715 57.715 58.721 -1.006 RESID 63 (S): CB 64.866 64.866 63.479 1.387 RESID 63 (S): H 7.389 7.389 8.064 -0.675 RESID 64 (H): N 122.580 122.580 118.824 3.756 RESID 64 (H): HA 5.833 5.833 5.014 0.819 RESID 64 (H): C 176.210 176.210 174.953 1.257 RESID 64 (H): CA 54.006 54.006 53.958 0.048 RESID 64 (H): CB 34.092 34.092 32.531 1.561 RESID 64 (H): H 7.762 7.762 8.039 -0.277 RESID 65 (C): N 111.478 111.478 121.217 -9.739 RESID 65 (C): HA 4.342 4.342 4.474 -0.132 RESID 65 (C): C 175.881 175.881 174.880 1.001 RESID 65 (C): CA 57.980 57.980 57.815 0.165 RESID 65 (C): CB 29.790 29.790 26.492 3.298 RESID 65 (C): H 7.946 7.946 8.282 -0.336 RESID 66 (G): N 120.340 120.340 113.124 7.216 RESID 66 (G): CA 48.880 48.880 46.049 2.831 RESID 66 (G): H 11.290 11.290 8.204 3.086 RESID 67 (P): HA 4.386 4.386 4.255 0.131 RESID 67 (P): C 179.860 179.860 178.563 1.297 RESID 67 (P): CA 65.388 65.388 65.413 -0.025 RESID 67 (P): CB 32.970 32.970 31.305 1.665 RESID 68 (V): N 116.564 116.564 116.928 -0.364 RESID 68 (V): HA 3.494 3.494 3.582 -0.088 RESID 68 (V): C 176.350 176.350 177.552 -1.202 RESID 68 (V): CA 64.839 64.839 66.606 -1.767 RESID 68 (V): CB 31.396 31.396 31.082 0.314 RESID 68 (V): H 7.471 7.471 8.040 -0.569 RESID 69 (A): N 122.825 122.825 122.463 0.362 RESID 69 (A): HA 3.085 3.085 3.361 -0.276 RESID 69 (A): C 179.280 179.280 179.352 -0.072 RESID 69 (A): CA 55.209 55.209 55.160 0.049 RESID 69 (A): CB 18.141 18.141 17.795 0.346 RESID 69 (A): H 7.880 7.880 7.521 0.359 RESID 70 (D): N 116.269 116.269 119.051 -2.782 RESID 70 (D): HA 4.314 4.314 4.279 0.035 RESID 70 (D): C 178.300 178.300 178.072 0.228 RESID 70 (D): CA 57.530 57.530 57.412 0.118 RESID 70 (D): CB 40.582 40.582 40.707 -0.125 RESID 70 (D): H 8.316 8.316 8.088 0.228 RESID 71 (A): N 122.771 122.771 122.512 0.259 RESID 71 (A): HA 4.045 4.045 4.343 -0.298 RESID 71 (A): C 180.700 180.700 179.921 0.779 RESID 71 (A): CA 55.062 55.062 54.864 0.198 RESID 71 (A): CB 18.675 18.675 18.512 0.163 RESID 71 (A): H 7.156 7.156 7.865 -0.709 RESID 72 (L): N 119.021 119.021 118.312 0.709 RESID 72 (L): HA 3.824 3.824 3.827 -0.003 RESID 72 (L): C 179.560 179.560 179.506 0.054 RESID 72 (L): CA 58.351 58.351 57.654 0.697 RESID 72 (L): CB 40.437 40.437 41.245 -0.808 RESID 72 (L): H 8.250 8.250 8.266 -0.016 RESID 73 (K): N 120.087 120.087 119.004 1.083 RESID 73 (K): HA 4.431 4.431 4.181 0.250 RESID 73 (K): C 181.310 181.310 180.176 1.134 RESID 73 (K): CA 59.307 59.307 58.889 0.418 RESID 73 (K): CB 32.404 32.404 31.674 0.730 RESID 73 (K): H 8.383 8.383 8.328 0.055 RESID 74 (Q): N 118.982 118.982 119.323 -0.341 RESID 74 (Q): HA 4.074 4.074 4.101 -0.028 RESID 74 (Q): C 177.620 177.620 177.821 -0.201 RESID 74 (Q): CA 58.834 58.834 58.687 0.147 RESID 74 (Q): CB 28.505 28.505 28.736 -0.231 RESID 74 (Q): H 8.015 8.015 8.425 -0.410 RESID 75 (R): N 116.770 116.770 115.761 1.009 RESID 75 (R): HA 4.272 4.272 4.393 -0.121 RESID 75 (R): C 174.310 174.310 175.122 -0.812 RESID 75 (R): CA 55.950 55.950 55.513 0.437 RESID 75 (R): CB 31.780 31.780 30.437 1.343 RESID 75 (R): H 7.240 7.240 7.635 -0.395 RESID 76 (A): N 122.020 122.020 120.573 1.447 RESID 76 (A): HA 4.050 4.050 4.075 -0.025 RESID 76 (A): C 176.240 176.240 177.483 -1.243 RESID 76 (A): CA 53.170 53.170 52.895 0.275 RESID 76 (A): CB 16.650 16.650 17.255 -0.605 RESID 76 (A): H 8.065 8.065 7.481 0.584 RESID 77 (I): N 122.300 122.300 119.973 2.327 RESID 77 (I): HA 4.502 4.502 4.204 0.298 RESID 77 (I): CA 58.610 58.610 59.288 -0.678 RESID 77 (I): CB 40.000 40.000 38.864 1.136 RESID 77 (I): H 8.080 8.080 8.134 -0.054 RESID 78 (P): HA 4.454 4.454 4.560 -0.106 RESID 78 (P): C 174.680 174.680 175.394 -0.714 RESID 78 (P): CA 62.622 62.622 62.788 -0.166 RESID 78 (P): CB 32.772 32.772 32.131 0.641 RESID 79 (F): N 109.800 109.800 116.650 -6.850 RESID 79 (F): HA 5.656 5.656 5.449 0.207 RESID 79 (F): C 172.780 172.780 173.472 -0.692 RESID 79 (F): CA 55.612 55.612 55.816 -0.204 RESID 79 (F): CB 42.181 42.181 42.325 -0.144 RESID 79 (F): H 7.463 7.463 7.890 -0.427 RESID 80 (I): N 114.746 114.746 120.195 -5.449 RESID 80 (I): HA 4.545 4.545 4.643 -0.098 RESID 80 (I): C 174.750 174.750 175.222 -0.472 RESID 80 (I): CA 58.914 58.914 59.741 -0.827 RESID 80 (I): CB 43.079 43.079 42.156 0.923 RESID 80 (I): H 8.024 8.024 8.766 -0.742 RESID 81 (L): N 124.450 124.450 126.855 -2.405 RESID 81 (L): HA 5.470 5.470 5.035 0.435 RESID 81 (L): C 175.620 175.620 176.323 -0.703 RESID 81 (L): CA 53.345 53.345 53.438 -0.093 RESID 81 (L): CB 43.304 43.304 39.977 3.328 RESID 81 (L): H 8.935 8.935 9.153 -0.218 RESID 82 (H): N 126.167 126.167 126.638 -0.471 RESID 82 (H): HA 5.880 5.880 5.259 0.621 RESID 82 (H): C 172.730 172.730 174.256 -1.526 RESID 82 (H): CA 52.947 52.947 53.783 -0.836 RESID 82 (H): CB 31.171 31.171 29.373 1.798 RESID 82 (H): H 8.828 8.828 8.289 0.539 RESID 83 (T): N 114.001 114.001 116.450 -2.449 RESID 83 (T): HA 5.305 5.305 4.979 0.326 RESID 83 (T): C 172.800 172.800 174.844 -2.044 RESID 83 (T): CA 58.807 58.807 60.501 -1.694 RESID 83 (T): CB 69.366 69.366 71.522 -2.156 RESID 83 (T): H 7.252 7.252 7.519 -0.267 RESID 84 (G): N 115.666 115.666 111.409 4.257 RESID 84 (G): C 173.764 173.764 173.709 0.055 RESID 84 (G): CA 45.284 45.284 44.722 0.562 RESID 84 (G): H 8.483 8.483 8.542 -0.059 RESID 85 (D): N 123.490 123.490 119.576 3.914 RESID 85 (D): HA 4.982 4.982 4.883 0.099 RESID 85 (D): C 175.829 175.829 175.219 0.610 RESID 85 (D): CA 53.420 53.420 53.678 -0.258 RESID 85 (D): CB 41.560 41.560 43.142 -1.582 RESID 85 (D): H 8.510 8.510 7.997 0.513 RESID 86 (L): N 122.010 122.010 125.131 -3.121 RESID 86 (L): HA 3.997 3.997 4.596 -0.599 RESID 86 (L): C 178.242 178.242 176.713 1.529 RESID 86 (L): CA 57.410 57.410 55.166 2.244 RESID 86 (L): CB 42.000 42.000 42.764 -0.764 RESID 86 (L): H 8.210 8.210 8.638 -0.428 RESID 87 (D): N 117.260 117.260 120.383 -3.123 RESID 87 (D): HA 4.535 4.535 4.542 -0.007 RESID 87 (D): C 178.351 178.351 178.737 -0.386 RESID 87 (D): CA 56.010 56.010 56.768 -0.758 RESID 87 (D): CB 41.400 41.400 41.464 -0.064 RESID 87 (D): H 8.290 8.290 7.922 0.368 RESID 88 (R): N 120.750 120.750 119.653 1.097 RESID 88 (R): HA 4.015 4.015 4.066 -0.051 RESID 88 (R): C 177.300 177.300 178.537 -1.237 RESID 88 (R): CA 58.340 58.340 58.568 -0.228 RESID 88 (R): CB 30.460 30.460 30.596 -0.136 RESID 88 (R): H 8.040 8.040 8.276 -0.236 RESID 89 (H): N 115.580 115.580 115.914 -0.334 RESID 89 (H): HA 5.026 5.026 4.695 0.331 RESID 89 (H): C 175.670 175.670 176.393 -0.723 RESID 89 (H): CA 55.300 55.300 55.689 -0.389 RESID 89 (H): CB 29.890 29.890 28.807 1.083 RESID 89 (H): H 7.900 7.900 8.927 -1.027 RESID 90 (G): N 108.320 108.320 108.741 -0.421 RESID 90 (G): C 175.880 175.880 175.448 0.432 RESID 90 (G): CA 48.310 48.310 47.180 1.130 RESID 90 (G): H 7.790 7.790 7.723 0.067 RESID 91 (E): N 120.490 120.490 121.159 -0.669 RESID 91 (E): HA 4.043 4.043 4.078 -0.035 RESID 91 (E): C 178.410 178.410 178.435 -0.025 RESID 91 (E): CA 59.200 59.200 58.762 0.438 RESID 91 (E): CB 29.240 29.240 29.381 -0.141 RESID 91 (E): H 8.580 8.580 8.223 0.357 RESID 92 (L): N 121.740 121.740 120.883 0.857 RESID 92 (L): HA 4.048 4.048 4.001 0.047 RESID 92 (L): C 178.630 178.630 178.711 -0.081 RESID 92 (L): CA 57.690 57.690 57.686 0.004 RESID 92 (L): CB 41.820 41.820 41.862 -0.042 RESID 92 (L): H 7.690 7.690 7.947 -0.257 RESID 93 (L): N 117.310 117.310 118.689 -1.379 RESID 93 (L): HA 3.881 3.881 3.873 0.008 RESID 93 (L): C 174.967 174.967 178.914 -3.947 RESID 93 (L): CA 57.940 57.940 58.084 -0.144 RESID 93 (L): CB 40.640 40.640 41.137 -0.497 RESID 93 (L): H 8.160 8.160 8.672 -0.512 RESID 94 (R): N 117.940 117.940 118.523 -0.583 RESID 94 (R): HA 4.120 4.120 4.200 -0.080 RESID 94 (R): C 177.870 177.870 178.355 -0.485 RESID 94 (R): CA 58.450 58.450 57.518 0.932 RESID 94 (R): CB 30.370 30.370 29.459 0.911 RESID 94 (R): H 7.770 7.770 7.749 0.021 RESID 95 (K): N 118.380 118.380 118.881 -0.501 RESID 95 (K): HA 4.160 4.160 4.190 -0.030 RESID 95 (K): C 177.730 177.730 178.524 -0.794 RESID 95 (K): CA 57.600 57.600 58.907 -1.307 RESID 95 (K): CB 32.770 32.770 32.758 0.012 RESID 95 (K): H 7.640 7.640 7.564 0.076 RESID 96 (I): N 120.160 120.160 118.516 1.644 RESID 96 (I): HA 3.781 3.781 3.841 -0.060 RESID 96 (I): C 175.840 175.840 175.659 0.181 RESID 96 (I): CA 63.720 63.720 64.507 -0.787 RESID 96 (I): CB 38.670 38.670 38.795 -0.125 RESID 96 (I): H 7.980 7.980 7.715 0.265 RESID 97 (D): N 120.510 120.510 119.207 1.303 RESID 97 (D): HA 4.380 4.380 4.235 0.145 RESID 97 (D): C 173.580 173.580 173.965 -0.385 RESID 97 (D): CA 54.300 54.300 55.166 -0.866 RESID 97 (D): CB 39.490 39.490 40.100 -0.610 RESID 97 (D): H 8.160 8.160 8.356 -0.196 RESID 98 (A): N 123.800 123.800 125.251 -1.451 RESID 98 (A): HA 4.550 4.550 4.411 0.139 RESID 98 (A): CA 49.860 49.860 50.468 -0.608 RESID 98 (A): CB 21.070 21.070 20.600 0.470 RESID 98 (A): H 7.680 7.680 7.967 -0.287 RESID 99 (P): HA 4.370 4.370 4.439 -0.069 RESID 99 (P): C 174.760 174.760 175.662 -0.902 RESID 99 (P): CA 62.950 62.950 62.886 0.064 RESID 99 (P): CB 32.310 32.310 32.012 0.298 RESID 100 (V): N 120.490 120.490 122.412 -1.922 RESID 100 (V): HA 4.832 4.832 4.599 0.233 RESID 100 (V): C 176.650 176.650 175.505 1.145 RESID 100 (V): CA 60.450 60.450 61.475 -1.026 RESID 100 (V): CB 34.830 34.830 34.430 0.400 RESID 100 (V): H 8.270 8.270 8.252 0.018 RESID 101 (M): N 127.420 127.420 126.796 0.624 RESID 101 (M): HA 4.705 4.705 4.702 0.003 RESID 101 (M): C 174.490 174.490 174.861 -0.371 RESID 101 (M): CA 54.730 54.730 53.336 1.394 RESID 101 (M): CB 34.560 34.560 32.287 2.273 RESID 101 (M): H 9.240 9.240 9.206 0.034 RESID 102 (A): N 128.590 128.590 127.509 1.081 RESID 102 (A): HA 4.608 4.608 4.658 -0.050 RESID 102 (A): C 177.935 177.935 177.425 0.510 RESID 102 (A): CA 51.930 51.930 52.087 -0.157 RESID 102 (A): CB 19.040 19.040 19.936 -0.896 RESID 102 (A): H 8.760 8.760 8.527 0.233 RESID 103 (K): N 120.200 120.200 123.501 -3.301 RESID 103 (K): HA 4.284 4.284 4.830 -0.546 RESID 103 (K): CA 54.370 54.370 54.590 -0.220 RESID 103 (K): CB 34.190 34.190 32.427 1.763 RESID 103 (K): H 7.300 7.300 8.020 -0.720 RESID 104 (P): HA 4.611 4.611 4.569 0.042 RESID 104 (P): C 174.980 174.980 175.810 -0.830 RESID 104 (P): CA 62.626 62.626 62.766 -0.140 RESID 104 (P): CB 33.867 33.867 32.126 1.741 RESID 105 (A): N 125.082 125.082 125.117 -0.035 RESID 105 (A): HA 4.576 4.576 4.483 0.093 RESID 105 (A): C 176.890 176.890 175.848 1.042 RESID 105 (A): CA 51.177 51.177 51.229 -0.052 RESID 105 (A): CB 21.735 21.735 21.400 0.335 RESID 105 (A): H 8.668 8.668 8.250 0.418 RESID 106 (D): N 122.306 122.306 124.398 -2.092 RESID 106 (D): HA 4.636 4.636 4.660 -0.024 RESID 106 (D): C 178.383 178.383 177.877 0.506 RESID 106 (D): CA 54.312 54.312 54.133 0.180 RESID 106 (D): CB 41.260 41.260 42.868 -1.608 RESID 106 (D): H 8.867 8.867 8.558 0.309 RESID 107 (T): N 119.540 119.540 118.643 0.897 RESID 107 (T): HA 3.573 3.573 4.048 -0.475 RESID 107 (T): C 176.393 176.393 176.223 0.170 RESID 107 (T): CA 65.940 65.940 64.930 1.011 RESID 107 (T): CB 68.191 68.191 68.629 -0.438 RESID 107 (T): H 8.658 8.658 8.555 0.103 RESID 108 (S): N 117.095 117.095 117.398 -0.303 RESID 108 (S): HA 4.140 4.140 4.051 0.089 RESID 108 (S): C 176.143 176.143 175.956 0.187 RESID 108 (S): CA 61.650 61.650 62.379 -0.729 RESID 108 (S): CB 62.450 62.450 62.462 -0.012 RESID 108 (S): H 8.480 8.480 8.673 -0.193 RESID 109 (D): N 122.520 122.520 123.648 -1.128 RESID 109 (D): HA 4.400 4.400 4.434 -0.034 RESID 109 (D): C 178.499 178.499 178.679 -0.180 RESID 109 (D): CA 56.990 56.990 57.178 -0.188 RESID 109 (D): CB 40.560 40.560 40.623 -0.063 RESID 109 (D): H 7.350 7.350 7.718 -0.368 RESID 110 (V): N 120.210 120.210 120.052 0.158 RESID 110 (V): HA 3.262 3.262 3.529 -0.267 RESID 110 (V): C 176.535 176.535 177.832 -1.297 RESID 110 (V): CA 66.090 66.090 66.085 0.005 RESID 110 (V): CB 31.400 31.400 31.392 0.008 RESID 110 (V): H 7.440 7.440 7.913 -0.473 RESID 111 (A): N 118.790 118.790 121.663 -2.873 RESID 111 (A): HA 3.264 3.264 2.949 0.315 RESID 111 (A): C 179.030 179.030 179.117 -0.087 RESID 111 (A): CA 54.590 54.590 54.832 -0.242 RESID 111 (A): CB 16.480 16.480 17.505 -1.025 RESID 111 (A): H 7.610 7.610 7.855 -0.245 RESID 112 (K): N 115.540 115.540 118.433 -2.893 RESID 112 (K): HA 3.750 3.750 3.965 -0.215 RESID 112 (K): C 179.470 179.470 179.429 0.041 RESID 112 (K): CA 60.020 60.020 59.265 0.755 RESID 112 (K): CB 32.680 32.680 32.341 0.339 RESID 112 (K): H 7.840 7.840 8.045 -0.205 RESID 113 (R): N 118.590 118.590 118.352 0.238 RESID 113 (R): HA 4.021 4.021 4.081 -0.060 RESID 113 (R): C 179.120 179.120 178.418 0.702 RESID 113 (R): CA 58.180 58.180 58.377 -0.196 RESID 113 (R): CB 29.530 29.530 29.437 0.093 RESID 113 (R): H 7.860 7.860 7.969 -0.109 RESID 114 (A): N 120.520 120.520 121.521 -1.001 RESID 114 (A): HA 4.046 4.046 4.288 -0.242 RESID 114 (A): C 179.280 179.280 179.847 -0.567 RESID 114 (A): CA 55.070 55.070 54.569 0.501 RESID 114 (A): CB 17.920 17.920 19.077 -1.157 RESID 114 (A): H 8.190 8.190 7.403 0.787 RESID 115 (L): N 115.820 115.820 118.721 -2.901 RESID 115 (L): HA 4.225 4.225 4.084 0.141 RESID 115 (L): C 180.490 180.490 178.329 2.161 RESID 115 (L): CA 57.600 57.600 57.226 0.374 RESID 115 (L): CB 40.590 40.590 41.969 -1.379 RESID 115 (L): H 8.320 8.320 8.696 -0.376 RESID 116 (E): N 119.789 119.789 117.712 2.077 RESID 116 (E): HA 4.109 4.109 4.116 -0.007 RESID 116 (E): C 178.790 178.790 179.200 -0.410 RESID 116 (E): CA 58.625 58.625 58.526 0.099 RESID 116 (E): CB 29.548 29.548 28.989 0.559 RESID 116 (E): H 7.904 7.904 7.764 0.140 RESID 117 (M): N 116.426 116.426 118.076 -1.650 RESID 117 (M): HA 4.245 4.245 4.333 -0.088 RESID 117 (M): C 176.890 176.890 175.710 1.180 RESID 117 (M): CA 57.638 57.638 58.338 -0.700 RESID 117 (M): CB 33.467 33.467 33.702 -0.235 RESID 117 (M): H 7.712 7.712 7.638 0.074 RESID 118 (C): N 113.993 113.993 116.789 -2.796 RESID 118 (C): HA 4.699 4.699 4.594 0.105 RESID 118 (C): C 174.750 174.750 174.365 0.385 RESID 118 (C): CA 58.541 58.541 58.293 0.248 RESID 118 (C): CB 28.552 28.552 26.237 2.315 RESID 118 (C): H 7.428 7.428 7.367 0.061 RESID 119 (G): N 109.823 109.823 109.907 -0.084 RESID 119 (G): C 174.660 174.660 174.083 0.577 RESID 119 (G): CA 45.709 45.709 44.833 0.876 RESID 119 (G): H 8.056 8.056 8.235 -0.179 RESID 120 (G): N 108.821 108.821 107.628 1.193 RESID 120 (G): C 173.790 173.790 173.806 -0.016 RESID 120 (G): CA 45.326 45.326 44.767 0.560 RESID 120 (G): H 8.301 8.301 8.170 0.131 RESID 121 (D): N 120.383 120.383 122.623 -2.240 RESID 121 (D): HA 4.591 4.591 4.659 -0.068 RESID 121 (D): C 176.160 176.160 175.854 0.306 RESID 121 (D): CA 54.313 54.313 54.313 -0.000 RESID 121 (D): CB 41.079 41.079 40.770 0.309 RESID 121 (D): H 8.438 8.438 8.209 0.229 RESID 122 (K): N 121.450 121.450 124.580 -3.130 RESID 122 (K): HA 4.350 4.350 4.589 -0.239 RESID 122 (K): C 177.184 177.184 176.532 0.652 RESID 122 (K): CA 55.890 55.890 54.828 1.062 RESID 122 (K): CB 33.190 33.190 34.196 -1.006 RESID 122 (K): H 8.258 8.258 8.089 0.169 RESID 123 (E): N 123.560 123.560 122.846 0.714 RESID 123 (E): HA 4.550 4.550 4.598 -0.048 RESID 123 (E): CA 54.470 54.470 54.934 -0.464 RESID 123 (E): CB 29.640 29.640 29.138 0.502 RESID 123 (E): H 8.420 8.420 8.377 0.043 RESID 124 (P): HA 4.384 4.384 4.825 -0.441 RESID 124 (P): C 175.770 175.770 176.232 -0.462 RESID 124 (P): CA 63.350 63.350 62.324 1.026 RESID 124 (P): CB 32.300 32.300 32.641 -0.341 N HA C CA CB H RESID 3 (M): -0.606 -0.006 -0.796 0.214 -0.895 0.551 RESID 4 (G): -0.008 ----- -1.061 -0.924 ----- -0.093 RESID 5 (M): 0.000 -0.183 ----- 0.058 -0.625 0.353 RESID 6 (P): ----- 0.046 -1.301 0.514 0.181 ----- RESID 7 (K): -3.028 0.294 -0.105 -0.383 1.197 0.143 RESID 8 (V): -1.740 -0.364 0.433 -0.573 2.002 -0.226 RESID 9 (L): -3.086 0.288 -0.654 0.021 1.059 -0.724 RESID 10 (V): -0.722 0.120 -1.291 -0.940 1.809 -0.331 RESID 11 (L): -1.068 0.172 -0.953 -0.853 3.471 -0.761 RESID 12 (E): 2.797 -0.260 -1.373 0.777 -0.789 -0.206 RESID 13 (D): -2.167 0.113 -0.797 -0.386 -1.252 0.082 RESID 14 (E): 5.965 0.215 ----- 0.369 0.179 1.578 RESID 15 (P): ----- 0.006 0.601 -0.313 0.573 ----- RESID 16 (L): -1.131 -0.036 0.680 0.540 0.269 0.816 RESID 17 (I): -1.416 0.250 0.397 -1.659 -0.821 -1.094 RESID 18 (A): -0.788 -0.201 -0.515 0.454 -0.095 -0.674 RESID 19 (M): -2.062 -0.090 -1.185 -1.058 0.105 -0.421 RESID 20 (N): -1.564 -0.114 1.241 -0.194 -0.478 -0.367 RESID 21 (L): 0.269 -0.032 -0.950 -0.206 0.663 -0.147 RESID 22 (Q): 1.426 -0.049 -0.429 0.921 -1.706 0.459 RESID 23 (Y): -1.676 0.177 -0.109 -2.099 -1.128 -0.216 RESID 24 (A): -0.708 0.098 1.683 0.164 -0.092 -0.098 RESID 25 (F): -2.280 -0.171 0.624 0.852 0.637 -0.229 RESID 26 (E): 1.859 0.145 3.011 0.911 -0.499 0.367 RESID 27 (D): 3.330 -0.019 -0.279 0.427 -0.409 0.540 RESID 28 (E): -0.759 -0.041 -0.565 -0.946 0.047 -0.507 RESID 29 (G): -0.449 ----- 0.258 0.402 ----- 0.292 RESID 30 (A): -0.302 -0.451 0.796 0.019 -0.381 0.059 RESID 31 (E): 0.168 -0.098 0.705 0.720 -0.135 0.112 RESID 32 (V): -2.235 0.149 -0.491 0.442 1.984 0.340 RESID 33 (V): 0.792 -0.090 -0.726 0.070 -0.255 -0.006 RESID 34 (V): -0.442 0.163 0.076 1.188 0.606 -0.016 RESID 35 (A): 1.037 -0.038 -0.995 -1.272 0.015 0.396 RESID 36 (A): -1.120 -0.055 0.369 -1.482 2.466 -0.065 RESID 37 (T): -4.614 0.158 -0.608 -2.228 1.015 -0.292 RESID 38 (C): 2.281 -0.493 -0.943 1.239 -1.430 0.740 RESID 39 (E): -3.066 -0.121 0.453 0.838 -0.253 0.633 RESID 40 (Q): 0.448 0.002 -2.077 -0.407 0.925 -0.347 RESID 41 (A): -0.270 -0.270 -0.970 0.147 1.387 0.660 RESID 42 (L): -1.574 0.033 1.038 0.512 -0.175 -0.222 RESID 43 (K): 0.612 0.175 -0.146 -0.649 0.024 -0.517 RESID 44 (S): 0.413 -0.177 -0.638 2.227 0.206 0.408 RESID 45 (L): -3.650 0.013 -0.133 -0.451 1.223 -0.207 RESID 46 (A): 0.528 -0.078 -0.891 0.015 -0.562 -0.158 RESID 47 (D): -3.509 0.121 -0.558 -0.940 0.788 -1.063 RESID 48 (N): 0.548 0.102 ----- 0.660 2.446 -0.033 RESID 49 (P): ----- -0.004 -0.598 -0.241 -1.001 ----- RESID 50 (I): -1.582 0.012 -1.206 -2.459 1.952 -0.348 RESID 51 (D): -2.483 0.116 -0.473 0.542 1.291 0.642 RESID 52 (V): -1.473 -0.148 -1.970 0.081 -2.054 -0.065 RESID 53 (A): -1.551 0.612 0.002 -0.670 2.850 -0.559 RESID 54 (V): 1.914 -0.634 -0.108 1.347 0.804 -0.163 RESID 55 (L): -3.877 0.264 0.663 -0.362 -0.720 -0.001 RESID 56 (D): -1.143 0.902 -1.472 -0.866 1.258 -0.607 RESID 57 (V): -5.105 0.320 -0.079 1.548 0.888 -1.407 RESID 58 (N): -2.979 -0.141 -2.533 1.582 0.810 0.972 RESID 59 (L): 10.868 0.429 -2.277 -2.717 -0.731 0.691 RESID 60 (G): 4.817 ----- ----- -0.516 ----- 0.263 RESID 61 (P): ----- 0.062 0.272 -0.347 -0.285 ----- RESID 62 (K): 0.755 -0.048 -0.266 -0.637 -0.289 0.664 RESID 63 (S): -2.802 0.436 -0.420 -1.006 1.387 -0.675 RESID 64 (H): 3.756 0.819 1.257 0.048 1.561 -0.277 RESID 65 (C): -9.739 -0.132 1.001 0.165 3.298 -0.336 RESID 66 (G): 7.216 ----- ----- 2.831 ----- 3.086 RESID 67 (P): ----- 0.131 1.297 -0.025 1.665 ----- RESID 68 (V): -0.364 -0.088 -1.202 -1.767 0.314 -0.569 RESID 69 (A): 0.362 -0.276 -0.072 0.049 0.346 0.359 RESID 70 (D): -2.782 0.035 0.228 0.118 -0.125 0.228 RESID 71 (A): 0.259 -0.298 0.779 0.198 0.163 -0.709 RESID 72 (L): 0.709 -0.003 0.054 0.697 -0.808 -0.016 RESID 73 (K): 1.083 0.250 1.134 0.418 0.730 0.055 RESID 74 (Q): -0.341 -0.028 -0.201 0.147 -0.231 -0.410 RESID 75 (R): 1.009 -0.121 -0.812 0.437 1.343 -0.395 RESID 76 (A): 1.447 -0.025 -1.243 0.275 -0.605 0.584 RESID 77 (I): 2.327 0.298 ----- -0.678 1.136 -0.054 RESID 78 (P): ----- -0.106 -0.714 -0.166 0.641 ----- RESID 79 (F): -6.850 0.207 -0.692 -0.204 -0.144 -0.427 RESID 80 (I): -5.449 -0.098 -0.472 -0.827 0.923 -0.742 RESID 81 (L): -2.405 0.435 -0.703 -0.093 3.328 -0.218 RESID 82 (H): -0.471 0.621 -1.526 -0.836 1.798 0.539 RESID 83 (T): -2.449 0.326 -2.044 -1.694 -2.156 -0.267 RESID 84 (G): 4.257 ----- 0.055 0.562 ----- -0.059 RESID 85 (D): 3.914 0.099 0.610 -0.258 -1.582 0.513 RESID 86 (L): -3.121 -0.599 1.529 2.244 -0.764 -0.428 RESID 87 (D): -3.123 -0.007 -0.386 -0.758 -0.064 0.368 RESID 88 (R): 1.097 -0.051 -1.237 -0.228 -0.136 -0.236 RESID 89 (H): -0.334 0.331 -0.723 -0.389 1.083 -1.027 RESID 90 (G): -0.421 ----- 0.432 1.130 ----- 0.067 RESID 91 (E): -0.669 -0.035 -0.025 0.438 -0.141 0.357 RESID 92 (L): 0.857 0.047 -0.081 0.004 -0.042 -0.257 RESID 93 (L): -1.379 0.008 -3.947 -0.144 -0.497 -0.512 RESID 94 (R): -0.583 -0.080 -0.485 0.932 0.911 0.021 RESID 95 (K): -0.501 -0.030 -0.794 -1.307 0.012 0.076 RESID 96 (I): 1.644 -0.060 0.181 -0.787 -0.125 0.265 RESID 97 (D): 1.303 0.145 -0.385 -0.866 -0.610 -0.196 RESID 98 (A): -1.451 0.139 ----- -0.608 0.470 -0.287 RESID 99 (P): ----- -0.069 -0.902 0.064 0.298 ----- RESID 100 (V): -1.922 0.233 1.145 -1.026 0.400 0.018 RESID 101 (M): 0.624 0.003 -0.371 1.394 2.273 0.034 RESID 102 (A): 1.081 -0.050 0.510 -0.157 -0.896 0.233 RESID 103 (K): -3.301 -0.546 ----- -0.220 1.763 -0.720 RESID 104 (P): ----- 0.042 -0.830 -0.140 1.741 ----- RESID 105 (A): -0.035 0.093 1.042 -0.052 0.335 0.418 RESID 106 (D): -2.092 -0.024 0.506 0.180 -1.608 0.309 RESID 107 (T): 0.897 -0.475 0.170 1.011 -0.438 0.103 RESID 108 (S): -0.303 0.089 0.187 -0.729 -0.012 -0.193 RESID 109 (D): -1.128 -0.034 -0.180 -0.188 -0.063 -0.368 RESID 110 (V): 0.158 -0.267 -1.297 0.005 0.008 -0.473 RESID 111 (A): -2.873 0.315 -0.087 -0.242 -1.025 -0.245 RESID 112 (K): -2.893 -0.215 0.041 0.755 0.339 -0.205 RESID 113 (R): 0.238 -0.060 0.702 -0.196 0.093 -0.109 RESID 114 (A): -1.001 -0.242 -0.567 0.501 -1.157 0.787 RESID 115 (L): -2.901 0.141 2.161 0.374 -1.379 -0.376 RESID 116 (E): 2.077 -0.007 -0.410 0.099 0.559 0.140 RESID 117 (M): -1.650 -0.088 1.180 -0.700 -0.235 0.074 RESID 118 (C): -2.796 0.105 0.385 0.248 2.315 0.061 RESID 119 (G): -0.084 ----- 0.577 0.876 ----- -0.179 RESID 120 (G): 1.193 ----- -0.016 0.560 ----- 0.131 RESID 121 (D): -2.240 -0.068 0.306 -0.000 0.309 0.229 RESID 122 (K): -3.130 -0.239 0.652 1.062 -1.006 0.169 RESID 123 (E): 0.714 -0.048 ----- -0.464 0.502 0.043 RESID 124 (P): ----- -0.441 -0.462 1.026 -0.341 ----- DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 114 Average Difference: 0.526 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 131 Average Difference: -0.017 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 114 Average Difference: 0.205 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 123 Average Difference: 0.032 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 115 Average Difference: -0.304 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 114 Average Difference: 0.021 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 126.456 -3.033 RESID 2 (A): HA 4.357 4.357 4.709 -0.352 RESID 2 (A): C 177.811 177.811 175.664 2.147 RESID 2 (A): CA 52.652 52.652 52.420 0.232 RESID 2 (A): CB 19.488 19.488 20.586 -1.098 RESID 2 (A): H 7.983 7.983 8.326 -0.343 RESID 3 (M): N 119.390 119.390 122.260 -2.870 RESID 3 (M): HA 4.482 4.482 4.584 -0.102 RESID 3 (M): C 176.569 176.569 176.909 -0.340 RESID 3 (M): CA 55.570 55.570 55.882 -0.312 RESID 3 (M): CB 32.900 32.900 33.130 -0.230 RESID 3 (M): H 8.570 8.570 8.451 0.119 RESID 4 (G): N 110.130 110.130 108.372 1.758 RESID 4 (G): C 173.630 173.630 174.814 -1.184 RESID 4 (G): CA 45.270 45.270 44.970 0.300 RESID 4 (G): H 8.370 8.370 7.943 0.427 RESID 5 (M): N 121.570 121.570 121.302 0.268 RESID 5 (M): HA 4.780 4.780 4.915 -0.135 RESID 5 (M): CA 53.630 53.630 53.482 0.148 RESID 5 (M): CB 33.140 33.140 33.465 -0.325 RESID 5 (M): H 8.210 8.210 7.748 0.462 RESID 6 (P): HA 4.505 4.505 4.444 0.061 RESID 6 (P): C 174.520 174.520 175.948 -1.428 RESID 6 (P): CA 62.980 62.980 62.535 0.445 RESID 6 (P): CB 32.400 32.400 32.209 0.191 RESID 7 (K): N 123.443 123.443 125.866 -2.423 RESID 7 (K): HA 5.000 5.000 4.578 0.422 RESID 7 (K): C 175.920 175.920 176.164 -0.244 RESID 7 (K): CA 54.911 54.911 55.433 -0.522 RESID 7 (K): CB 33.635 33.635 32.377 1.258 RESID 7 (K): H 9.675 9.675 9.424 0.251 RESID 8 (V): N 125.859 125.859 127.720 -1.861 RESID 8 (V): HA 4.723 4.723 4.978 -0.255 RESID 8 (V): C 174.630 174.630 174.290 0.340 RESID 8 (V): CA 59.726 59.726 61.245 -1.519 RESID 8 (V): CB 34.991 34.991 32.851 2.140 RESID 8 (V): H 8.851 8.851 9.149 -0.298 RESID 9 (L): N 127.114 127.114 130.056 -2.942 RESID 9 (L): HA 5.190 5.190 4.902 0.288 RESID 9 (L): C 174.090 174.090 174.816 -0.726 RESID 9 (L): CA 53.090 53.090 53.276 -0.186 RESID 9 (L): CB 45.007 45.007 43.849 1.158 RESID 9 (L): H 7.881 7.881 8.695 -0.814 RESID 10 (V): N 128.024 128.024 128.622 -0.598 RESID 10 (V): HA 4.647 4.647 4.366 0.281 RESID 10 (V): C 172.900 172.900 174.200 -1.300 RESID 10 (V): CA 61.206 61.206 62.334 -1.128 RESID 10 (V): CB 34.541 34.541 32.669 1.871 RESID 10 (V): H 8.952 8.952 9.162 -0.209 RESID 11 (L): N 128.979 128.979 130.015 -1.036 RESID 11 (L): HA 5.504 5.504 5.290 0.214 RESID 11 (L): C 174.450 174.450 175.331 -0.881 RESID 11 (L): CA 52.328 52.328 53.086 -0.757 RESID 11 (L): CB 45.000 45.000 41.320 3.680 RESID 11 (L): H 8.433 8.433 9.168 -0.735 RESID 12 (E): N 128.158 128.158 124.624 3.534 RESID 12 (E): HA 4.294 4.294 4.564 -0.270 RESID 12 (E): C 173.120 173.120 174.767 -1.647 RESID 12 (E): CA 56.964 56.964 55.839 1.125 RESID 12 (E): CB 32.201 32.201 33.049 -0.848 RESID 12 (E): H 8.532 8.532 8.673 -0.141 RESID 13 (D): N 123.077 123.077 125.738 -2.661 RESID 13 (D): HA 4.659 4.659 4.602 0.057 RESID 13 (D): C 176.090 176.090 176.666 -0.576 RESID 13 (D): CA 55.140 55.140 54.980 0.160 RESID 13 (D): CB 40.524 40.524 41.584 -1.060 RESID 13 (D): H 8.803 8.803 8.663 0.140 RESID 14 (E): N 126.685 126.685 120.724 5.961 RESID 14 (E): HA 4.809 4.809 4.682 0.127 RESID 14 (E): CA 54.574 54.574 53.798 0.776 RESID 14 (E): CB 29.310 29.310 29.350 -0.040 RESID 14 (E): H 10.077 10.077 8.528 1.549 RESID 15 (P): HA 4.273 4.273 4.251 0.022 RESID 15 (P): C 179.110 179.110 178.464 0.646 RESID 15 (P): CA 65.472 65.472 65.723 -0.251 RESID 15 (P): CB 32.462 32.462 31.881 0.581 RESID 16 (L): N 118.358 118.358 119.565 -1.207 RESID 16 (L): HA 4.131 4.131 4.153 -0.022 RESID 16 (L): C 179.260 179.260 178.596 0.664 RESID 16 (L): CA 58.306 58.306 57.747 0.559 RESID 16 (L): CB 41.731 41.731 41.458 0.273 RESID 16 (L): H 8.851 8.851 8.034 0.817 RESID 17 (I): N 117.680 117.680 119.062 -1.382 RESID 17 (I): HA 3.832 3.832 3.552 0.280 RESID 17 (I): C 178.230 178.230 177.775 0.455 RESID 17 (I): CA 63.344 63.344 64.942 -1.599 RESID 17 (I): CB 36.564 36.564 37.330 -0.766 RESID 17 (I): H 6.886 6.886 7.951 -1.065 RESID 18 (A): N 122.321 122.321 123.241 -0.920 RESID 18 (A): HA 3.720 3.720 3.877 -0.157 RESID 18 (A): C 178.900 178.900 179.327 -0.427 RESID 18 (A): CA 55.890 55.890 55.398 0.492 RESID 18 (A): CB 18.165 18.165 18.230 -0.065 RESID 18 (A): H 7.988 7.988 8.596 -0.608 RESID 19 (M): N 115.807 115.807 118.710 -2.903 RESID 19 (M): HA 3.999 3.999 4.174 -0.175 RESID 19 (M): C 177.180 177.180 178.169 -0.989 RESID 19 (M): CA 58.144 58.144 58.830 -0.686 RESID 19 (M): CB 32.852 32.852 32.702 0.150 RESID 19 (M): H 8.204 8.204 8.558 -0.354 RESID 20 (N): N 117.843 117.843 119.290 -1.447 RESID 20 (N): HA 4.545 4.545 4.656 -0.111 RESID 20 (N): C 179.590 179.590 178.179 1.411 RESID 20 (N): CA 56.222 56.222 56.372 -0.150 RESID 20 (N): CB 38.005 38.005 38.625 -0.620 RESID 20 (N): H 7.839 7.839 8.046 -0.207 RESID 21 (L): N 121.749 121.749 121.189 0.560 RESID 21 (L): HA 4.055 4.055 4.048 0.007 RESID 21 (L): C 177.750 177.750 178.817 -1.067 RESID 21 (L): CA 58.268 58.268 58.400 -0.132 RESID 21 (L): CB 42.605 42.605 41.949 0.656 RESID 21 (L): H 8.601 8.601 8.763 -0.162 RESID 22 (Q): N 120.991 120.991 119.574 1.417 RESID 22 (Q): HA 3.935 3.935 3.954 -0.019 RESID 22 (Q): C 178.070 178.070 178.542 -0.472 RESID 22 (Q): CA 60.463 60.463 59.442 1.021 RESID 22 (Q): CB 26.902 26.902 28.492 -1.590 RESID 22 (Q): H 8.749 8.749 8.370 0.379 RESID 23 (Y): N 117.446 117.446 118.881 -1.435 RESID 23 (Y): HA 4.517 4.517 4.233 0.284 RESID 23 (Y): C 178.210 178.210 178.304 -0.094 RESID 23 (Y): CA 59.425 59.425 60.600 -1.175 RESID 23 (Y): CB 36.975 36.975 37.745 -0.770 RESID 23 (Y): H 8.450 8.450 8.353 0.097 RESID 24 (A): N 121.627 121.627 123.213 -1.586 RESID 24 (A): HA 4.100 4.100 4.025 0.075 RESID 24 (A): C 180.910 180.910 179.274 1.636 RESID 24 (A): CA 55.060 55.060 54.969 0.091 RESID 24 (A): CB 18.070 18.070 18.038 0.032 RESID 24 (A): H 7.765 7.765 8.169 -0.404 RESID 25 (F): N 115.589 115.589 117.933 -2.344 RESID 25 (F): HA 3.940 3.940 4.132 -0.192 RESID 25 (F): C 179.090 179.090 178.568 0.522 RESID 25 (F): CA 63.453 63.453 62.613 0.840 RESID 25 (F): CB 39.484 39.484 38.893 0.591 RESID 25 (F): H 8.348 8.348 8.754 -0.406 RESID 26 (E): N 121.198 121.198 119.382 1.816 RESID 26 (E): HA 4.429 4.429 4.353 0.076 RESID 26 (E): C 181.680 181.680 178.684 2.996 RESID 26 (E): CA 59.737 59.737 58.756 0.981 RESID 26 (E): CB 28.925 28.925 29.471 -0.546 RESID 26 (E): H 8.822 8.822 8.345 0.477 RESID 27 (D): N 121.846 121.846 119.385 2.461 RESID 27 (D): HA 4.468 4.468 4.464 0.004 RESID 27 (D): C 177.880 177.880 177.904 -0.024 RESID 27 (D): CA 56.996 56.996 56.558 0.438 RESID 27 (D): CB 40.640 40.640 41.021 -0.381 RESID 27 (D): H 8.424 8.424 8.044 0.380 RESID 28 (E): N 115.759 115.759 117.368 -1.609 RESID 28 (E): HA 4.331 4.331 4.264 0.067 RESID 28 (E): C 176.460 176.460 177.340 -0.880 RESID 28 (E): CA 55.395 55.395 56.480 -1.085 RESID 28 (E): CB 30.264 30.264 30.387 -0.123 RESID 28 (E): H 7.170 7.170 7.729 -0.559 RESID 29 (G): N 106.899 106.899 107.153 -0.254 RESID 29 (G): C 173.160 173.160 172.787 0.373 RESID 29 (G): CA 45.589 45.589 45.103 0.486 RESID 29 (G): H 7.889 7.889 7.817 0.072 RESID 30 (A): N 121.007 121.007 120.689 0.318 RESID 30 (A): HA 4.680 4.680 5.024 -0.344 RESID 30 (A): C 175.880 175.880 175.292 0.588 RESID 30 (A): CA 50.666 50.666 50.589 0.077 RESID 30 (A): CB 21.882 21.882 22.243 -0.361 RESID 30 (A): H 7.743 7.743 7.759 -0.016 RESID 31 (E): N 120.065 120.065 120.462 -0.397 RESID 31 (E): HA 4.664 4.664 4.604 0.060 RESID 31 (E): C 175.430 175.430 174.675 0.755 RESID 31 (E): CA 55.136 55.136 55.335 -0.199 RESID 31 (E): CB 32.126 32.126 31.665 0.462 RESID 31 (E): H 8.595 8.595 8.363 0.232 RESID 32 (V): N 123.414 123.414 123.737 -0.323 RESID 32 (V): HA 4.787 4.787 4.897 -0.110 RESID 32 (V): C 175.290 175.290 175.697 -0.407 RESID 32 (V): CA 60.802 60.802 60.664 0.138 RESID 32 (V): CB 34.991 34.991 34.593 0.398 RESID 32 (V): H 8.872 8.872 8.331 0.541 RESID 33 (V): N 128.158 128.158 127.030 1.128 RESID 33 (V): HA 4.226 4.226 4.373 -0.147 RESID 33 (V): C 173.830 173.830 174.317 -0.487 RESID 33 (V): CA 60.990 60.990 60.819 0.171 RESID 33 (V): CB 33.736 33.736 34.499 -0.763 RESID 33 (V): H 9.042 9.042 9.123 -0.081 RESID 34 (V): N 126.239 126.239 127.426 -1.187 RESID 34 (V): HA 4.751 4.751 4.199 0.552 RESID 34 (V): C 175.100 175.100 174.695 0.405 RESID 34 (V): CA 61.389 61.389 61.177 0.212 RESID 34 (V): CB 33.193 33.193 33.088 0.105 RESID 34 (V): H 8.522 8.522 8.436 0.086 RESID 35 (A): N 129.955 129.955 130.423 -0.468 RESID 35 (A): HA 4.682 4.682 4.787 -0.105 RESID 35 (A): C 174.380 174.380 175.584 -1.204 RESID 35 (A): CA 50.154 50.154 51.139 -0.985 RESID 35 (A): CB 22.922 22.922 22.324 0.598 RESID 35 (A): H 9.388 9.388 8.764 0.624 RESID 36 (A): N 121.011 121.011 123.442 -2.431 RESID 36 (A): HA 4.632 4.632 4.612 0.020 RESID 36 (A): C 176.490 176.490 176.563 -0.073 RESID 36 (A): CA 51.778 51.778 52.887 -1.109 RESID 36 (A): CB 21.506 21.506 19.445 2.061 RESID 36 (A): H 8.539 8.539 8.533 0.006 RESID 37 (T): N 102.880 102.880 106.344 -3.464 RESID 37 (T): HA 4.620 4.620 4.506 0.114 RESID 37 (T): C 174.710 174.710 175.426 -0.716 RESID 37 (T): CA 57.520 57.520 59.897 -2.377 RESID 37 (T): CB 72.972 72.972 72.043 0.929 RESID 37 (T): H 7.019 7.019 7.188 -0.169 RESID 38 (C): N 120.553 120.553 120.605 -0.052 RESID 38 (C): HA 3.677 3.677 4.079 -0.402 RESID 38 (C): C 176.020 176.020 176.982 -0.962 RESID 38 (C): CA 63.179 63.179 63.966 -0.787 RESID 38 (C): CB 26.317 26.317 27.760 -1.443 RESID 38 (C): H 9.398 9.398 8.888 0.510 RESID 39 (E): N 118.521 118.521 120.412 -1.891 RESID 39 (E): HA 3.829 3.829 3.945 -0.116 RESID 39 (E): C 179.470 179.470 179.041 0.429 RESID 39 (E): CA 60.594 60.594 59.706 0.888 RESID 39 (E): CB 28.963 28.963 29.272 -0.309 RESID 39 (E): H 8.960 8.960 8.586 0.374 RESID 40 (Q): N 118.602 118.602 118.792 -0.190 RESID 40 (Q): HA 4.021 4.021 3.980 0.041 RESID 40 (Q): C 176.211 176.211 178.375 -2.164 RESID 40 (Q): CA 58.306 58.306 58.682 -0.376 RESID 40 (Q): CB 28.925 28.925 28.578 0.347 RESID 40 (Q): H 7.855 7.855 7.993 -0.138 RESID 41 (A): N 122.395 122.395 123.155 -0.760 RESID 41 (A): HA 3.735 3.735 3.940 -0.205 RESID 41 (A): C 178.440 178.440 179.473 -1.033 RESID 41 (A): CA 55.178 55.178 55.307 -0.129 RESID 41 (A): CB 19.872 19.872 18.379 1.493 RESID 41 (A): H 8.009 8.009 7.662 0.347 RESID 42 (L): N 116.832 116.832 118.008 -1.176 RESID 42 (L): HA 3.875 3.875 3.861 0.014 RESID 42 (L): C 180.080 180.080 179.175 0.905 RESID 42 (L): CA 58.011 58.011 57.476 0.535 RESID 42 (L): CB 40.961 40.961 41.218 -0.257 RESID 42 (L): H 8.497 8.497 8.469 0.028 RESID 43 (K): N 121.087 121.087 120.316 0.771 RESID 43 (K): HA 4.065 4.065 3.980 0.085 RESID 43 (K): C 178.500 178.500 178.996 -0.496 RESID 43 (K): CA 59.256 59.256 59.107 0.149 RESID 43 (K): CB 32.295 32.295 31.991 0.304 RESID 43 (K): H 7.593 7.593 7.804 -0.211 RESID 44 (S): N 115.150 115.150 115.443 -0.293 RESID 44 (S): HA 4.130 4.130 4.228 -0.098 RESID 44 (S): C 176.430 176.430 176.766 -0.336 RESID 44 (S): CA 62.900 62.900 61.405 1.495 RESID 44 (S): CB 62.900 62.900 62.917 -0.017 RESID 44 (S): H 8.100 8.100 7.943 0.157 RESID 45 (L): N 120.050 120.050 122.383 -2.333 RESID 45 (L): HA 4.121 4.121 4.024 0.097 RESID 45 (L): C 177.260 177.260 177.974 -0.714 RESID 45 (L): CA 56.770 56.770 57.666 -0.896 RESID 45 (L): CB 42.389 42.389 41.736 0.653 RESID 45 (L): H 8.050 8.050 8.456 -0.406 RESID 46 (A): N 119.940 119.940 119.561 0.379 RESID 46 (A): HA 4.093 4.093 4.083 0.010 RESID 46 (A): C 179.310 179.310 178.835 0.475 RESID 46 (A): CA 54.126 54.126 54.374 -0.248 RESID 46 (A): CB 18.412 18.412 18.538 -0.126 RESID 46 (A): H 7.360 7.360 7.499 -0.139 RESID 47 (D): N 115.277 115.277 118.725 -3.448 RESID 47 (D): HA 4.610 4.610 4.532 0.078 RESID 47 (D): C 175.930 175.930 176.869 -0.939 RESID 47 (D): CA 55.087 55.087 55.256 -0.169 RESID 47 (D): CB 42.364 42.364 41.699 0.665 RESID 47 (D): H 7.583 7.583 8.049 -0.466 RESID 48 (N): N 116.977 116.977 116.779 0.198 RESID 48 (N): HA 5.219 5.219 5.142 0.077 RESID 48 (N): CA 51.096 51.096 51.065 0.031 RESID 48 (N): CB 42.381 42.381 40.012 2.369 RESID 48 (N): H 7.727 7.727 8.376 -0.649 RESID 49 (P): HA 4.551 4.551 4.610 -0.059 RESID 49 (P): C 174.890 174.890 175.451 -0.561 RESID 49 (P): CA 62.093 62.093 62.230 -0.137 RESID 49 (P): CB 29.940 29.940 31.014 -1.074 RESID 50 (I): N 122.280 122.280 123.926 -1.646 RESID 50 (I): HA 3.908 3.908 3.919 -0.011 RESID 50 (I): C 174.840 174.840 175.908 -1.068 RESID 50 (I): CA 58.580 58.580 60.946 -2.366 RESID 50 (I): CB 38.850 38.850 37.072 1.778 RESID 50 (I): H 7.420 7.420 7.822 -0.402 RESID 51 (D): N 123.770 123.770 127.076 -3.306 RESID 51 (D): HA 4.749 4.749 4.759 -0.010 RESID 51 (D): C 175.114 175.114 175.857 -0.743 RESID 51 (D): CA 56.930 56.930 56.128 0.802 RESID 51 (D): CB 44.360 44.360 42.726 1.634 RESID 51 (D): H 9.310 9.310 8.771 0.539 RESID 52 (V): N 114.454 114.454 116.416 -1.962 RESID 52 (V): HA 4.874 4.874 5.072 -0.198 RESID 52 (V): C 171.129 171.129 173.213 -2.084 RESID 52 (V): CA 59.850 59.850 60.023 -0.173 RESID 52 (V): CB 32.980 32.980 35.126 -2.146 RESID 52 (V): H 7.580 7.580 7.570 0.010 RESID 53 (A): N 124.620 124.620 126.027 -1.407 RESID 53 (A): HA 5.665 5.665 5.114 0.551 RESID 53 (A): C 175.100 175.100 175.052 0.048 RESID 53 (A): CA 49.810 49.810 50.637 -0.827 RESID 53 (A): CB 25.750 25.750 22.818 2.932 RESID 53 (A): H 7.780 7.780 8.263 -0.483 RESID 54 (V): N 118.950 118.950 116.994 1.956 RESID 54 (V): HA 4.647 4.647 5.424 -0.777 RESID 54 (V): C 174.020 174.020 174.160 -0.140 RESID 54 (V): CA 61.580 61.580 60.019 1.561 RESID 54 (V): CB 34.320 34.320 33.458 0.862 RESID 54 (V): H 8.730 8.730 8.760 -0.030 RESID 55 (L): N 124.820 124.820 128.460 -3.640 RESID 55 (L): HA 4.953 4.953 4.686 0.267 RESID 55 (L): C 176.110 176.110 175.450 0.660 RESID 55 (L): CA 53.540 53.540 53.929 -0.389 RESID 55 (L): CB 42.690 42.690 43.681 -0.991 RESID 55 (L): H 9.240 9.240 9.206 0.034 RESID 56 (D): N 124.220 124.220 125.554 -1.334 RESID 56 (D): HA 5.629 5.629 4.735 0.894 RESID 56 (D): C 174.460 174.460 176.140 -1.680 RESID 56 (D): CA 52.930 52.930 53.008 -0.078 RESID 56 (D): CB 43.400 43.400 41.889 1.511 RESID 56 (D): H 8.360 8.360 8.788 -0.428 RESID 57 (V): N 119.581 119.581 125.885 -6.304 RESID 57 (V): HA 4.239 4.239 3.898 0.341 RESID 57 (V): C 175.480 175.480 176.035 -0.555 RESID 57 (V): CA 64.564 64.564 62.942 1.622 RESID 57 (V): CB 32.520 32.520 31.488 1.032 RESID 57 (V): H 7.022 7.022 8.457 -1.435 RESID 58 (N): N 114.490 114.490 117.069 -2.579 RESID 58 (N): HA 4.693 4.693 4.812 -0.119 RESID 58 (N): C 173.400 173.400 175.246 -1.846 RESID 58 (N): CA 53.570 53.570 51.826 1.744 RESID 58 (N): CB 38.820 38.820 38.852 -0.032 RESID 58 (N): H 8.600 8.600 8.330 0.270 RESID 59 (L): N 130.670 130.670 120.175 10.495 RESID 59 (L): HA 4.647 4.647 4.126 0.521 RESID 59 (L): C 175.340 175.340 177.618 -2.278 RESID 59 (L): CA 53.550 53.550 56.498 -2.948 RESID 59 (L): CB 41.430 41.430 42.248 -0.818 RESID 59 (L): H 8.260 8.260 8.046 0.214 RESID 60 (G): N 109.030 109.030 103.442 5.588 RESID 60 (G): CA 44.610 44.610 45.064 -0.454 RESID 60 (G): H 7.860 7.860 7.746 0.114 RESID 61 (P): HA 4.385 4.385 4.371 0.014 RESID 61 (P): C 177.960 177.960 176.802 1.158 RESID 61 (P): CA 64.888 64.888 65.114 -0.226 RESID 61 (P): CB 32.070 32.070 32.465 -0.395 RESID 62 (K): N 115.984 115.984 113.881 2.103 RESID 62 (K): HA 4.524 4.524 4.443 0.081 RESID 62 (K): C 175.810 175.810 175.350 0.460 RESID 62 (K): CA 55.444 55.444 56.106 -0.662 RESID 62 (K): CB 33.216 33.216 33.902 -0.686 RESID 62 (K): H 8.625 8.625 7.769 0.856 RESID 63 (S): N 113.432 113.432 115.524 -2.092 RESID 63 (S): HA 4.609 4.609 4.228 0.381 RESID 63 (S): C 172.560 172.560 173.359 -0.799 RESID 63 (S): CA 57.715 57.715 58.864 -1.149 RESID 63 (S): CB 64.866 64.866 63.355 1.511 RESID 63 (S): H 7.389 7.389 7.730 -0.341 RESID 64 (H): N 122.580 122.580 117.828 4.752 RESID 64 (H): HA 5.833 5.833 4.967 0.866 RESID 64 (H): C 176.210 176.210 175.155 1.055 RESID 64 (H): CA 54.006 54.006 53.991 0.015 RESID 64 (H): CB 34.092 34.092 33.149 0.943 RESID 64 (H): H 7.762 7.762 7.861 -0.099 RESID 65 (C): N 111.478 111.478 121.501 -10.023 RESID 65 (C): HA 4.342 4.342 4.544 -0.202 RESID 65 (C): C 175.881 175.881 175.003 0.878 RESID 65 (C): CA 57.980 57.980 58.250 -0.270 RESID 65 (C): CB 29.790 29.790 26.494 3.296 RESID 65 (C): H 7.946 7.946 8.044 -0.098 RESID 66 (G): N 120.340 120.340 113.355 6.985 RESID 66 (G): CA 48.880 48.880 46.008 2.872 RESID 66 (G): H 11.290 11.290 8.224 3.066 RESID 67 (P): HA 4.386 4.386 4.249 0.137 RESID 67 (P): C 179.860 179.860 178.142 1.718 RESID 67 (P): CA 65.388 65.388 65.653 -0.265 RESID 67 (P): CB 32.970 32.970 31.368 1.602 RESID 68 (V): N 116.564 116.564 116.877 -0.313 RESID 68 (V): HA 3.494 3.494 3.589 -0.095 RESID 68 (V): C 176.350 176.350 177.420 -1.070 RESID 68 (V): CA 64.839 64.839 66.108 -1.269 RESID 68 (V): CB 31.396 31.396 31.172 0.224 RESID 68 (V): H 7.471 7.471 7.911 -0.440 RESID 69 (A): N 122.825 122.825 123.276 -0.451 RESID 69 (A): HA 3.085 3.085 3.494 -0.409 RESID 69 (A): C 179.280 179.280 178.969 0.311 RESID 69 (A): CA 55.209 55.209 55.307 -0.098 RESID 69 (A): CB 18.141 18.141 18.113 0.028 RESID 69 (A): H 7.880 7.880 7.580 0.300 RESID 70 (D): N 116.269 116.269 118.835 -2.566 RESID 70 (D): HA 4.314 4.314 4.289 0.025 RESID 70 (D): C 178.300 178.300 178.079 0.221 RESID 70 (D): CA 57.530 57.530 57.428 0.102 RESID 70 (D): CB 40.582 40.582 40.741 -0.159 RESID 70 (D): H 8.316 8.316 7.920 0.396 RESID 71 (A): N 122.771 122.771 122.739 0.032 RESID 71 (A): HA 4.045 4.045 4.210 -0.165 RESID 71 (A): C 180.700 180.700 179.765 0.935 RESID 71 (A): CA 55.062 55.062 54.944 0.118 RESID 71 (A): CB 18.675 18.675 18.553 0.122 RESID 71 (A): H 7.156 7.156 7.777 -0.621 RESID 72 (L): N 119.021 119.021 118.109 0.912 RESID 72 (L): HA 3.824 3.824 3.793 0.031 RESID 72 (L): C 179.560 179.560 179.401 0.159 RESID 72 (L): CA 58.351 58.351 57.465 0.886 RESID 72 (L): CB 40.437 40.437 41.046 -0.609 RESID 72 (L): H 8.250 8.250 8.159 0.091 RESID 73 (K): N 120.087 120.087 119.126 0.961 RESID 73 (K): HA 4.431 4.431 4.136 0.295 RESID 73 (K): C 181.310 181.310 179.796 1.514 RESID 73 (K): CA 59.307 59.307 58.908 0.399 RESID 73 (K): CB 32.404 32.404 31.829 0.575 RESID 73 (K): H 8.383 8.383 8.205 0.178 RESID 74 (Q): N 118.982 118.982 118.327 0.655 RESID 74 (Q): HA 4.074 4.074 4.117 -0.043 RESID 74 (Q): C 177.620 177.620 178.101 -0.481 RESID 74 (Q): CA 58.834 58.834 58.351 0.483 RESID 74 (Q): CB 28.505 28.505 28.866 -0.361 RESID 74 (Q): H 8.015 8.015 8.234 -0.219 RESID 75 (R): N 116.770 116.770 116.357 0.413 RESID 75 (R): HA 4.272 4.272 4.347 -0.075 RESID 75 (R): C 174.310 174.310 175.643 -1.333 RESID 75 (R): CA 55.950 55.950 55.802 0.148 RESID 75 (R): CB 31.780 31.780 30.432 1.348 RESID 75 (R): H 7.240 7.240 7.665 -0.425 RESID 76 (A): N 122.020 122.020 119.636 2.384 RESID 76 (A): HA 4.050 4.050 4.068 -0.018 RESID 76 (A): C 176.240 176.240 177.187 -0.947 RESID 76 (A): CA 53.170 53.170 52.973 0.197 RESID 76 (A): CB 16.650 16.650 16.970 -0.320 RESID 76 (A): H 8.065 8.065 7.556 0.509 RESID 77 (I): N 122.300 122.300 119.990 2.310 RESID 77 (I): HA 4.502 4.502 4.268 0.234 RESID 77 (I): CA 58.610 58.610 58.929 -0.319 RESID 77 (I): CB 40.000 40.000 39.018 0.982 RESID 77 (I): H 8.080 8.080 8.061 0.019 RESID 78 (P): HA 4.454 4.454 4.618 -0.164 RESID 78 (P): C 174.680 174.680 175.451 -0.771 RESID 78 (P): CA 62.622 62.622 62.848 -0.226 RESID 78 (P): CB 32.772 32.772 32.126 0.646 RESID 79 (F): N 109.800 109.800 117.007 -7.207 RESID 79 (F): HA 5.656 5.656 5.415 0.241 RESID 79 (F): C 172.780 172.780 173.452 -0.672 RESID 79 (F): CA 55.612 55.612 55.724 -0.112 RESID 79 (F): CB 42.181 42.181 42.196 -0.015 RESID 79 (F): H 7.463 7.463 8.029 -0.566 RESID 80 (I): N 114.746 114.746 120.354 -5.608 RESID 80 (I): HA 4.545 4.545 4.559 -0.014 RESID 80 (I): C 174.750 174.750 175.128 -0.378 RESID 80 (I): CA 58.914 58.914 59.655 -0.741 RESID 80 (I): CB 43.079 43.079 42.258 0.820 RESID 80 (I): H 8.024 8.024 8.917 -0.893 RESID 81 (L): N 124.450 124.450 126.627 -2.177 RESID 81 (L): HA 5.470 5.470 5.015 0.455 RESID 81 (L): C 175.620 175.620 176.275 -0.655 RESID 81 (L): CA 53.345 53.345 53.386 -0.041 RESID 81 (L): CB 43.304 43.304 39.938 3.366 RESID 81 (L): H 8.935 8.935 9.026 -0.091 RESID 82 (H): N 126.167 126.167 126.303 -0.136 RESID 82 (H): HA 5.880 5.880 5.128 0.752 RESID 82 (H): C 172.730 172.730 174.272 -1.542 RESID 82 (H): CA 52.947 52.947 53.563 -0.616 RESID 82 (H): CB 31.171 31.171 29.281 1.890 RESID 82 (H): H 8.828 8.828 8.229 0.599 RESID 83 (T): N 114.001 114.001 116.030 -2.029 RESID 83 (T): HA 5.305 5.305 4.907 0.398 RESID 83 (T): C 172.800 172.800 174.859 -2.059 RESID 83 (T): CA 58.807 58.807 60.064 -1.257 RESID 83 (T): CB 69.366 69.366 71.364 -1.998 RESID 83 (T): H 7.252 7.252 7.544 -0.292 RESID 84 (G): N 115.666 115.666 111.525 4.141 RESID 84 (G): C 173.764 173.764 173.523 0.241 RESID 84 (G): CA 45.284 45.284 44.889 0.395 RESID 84 (G): H 8.483 8.483 8.554 -0.071 RESID 85 (D): N 123.490 123.490 119.487 4.003 RESID 85 (D): HA 4.982 4.982 4.756 0.226 RESID 85 (D): C 175.829 175.829 175.362 0.467 RESID 85 (D): CA 53.420 53.420 53.901 -0.481 RESID 85 (D): CB 41.560 41.560 43.349 -1.789 RESID 85 (D): H 8.510 8.510 7.728 0.782 RESID 86 (L): N 122.010 122.010 124.989 -2.979 RESID 86 (L): HA 3.997 3.997 4.554 -0.557 RESID 86 (L): C 178.242 178.242 176.958 1.284 RESID 86 (L): CA 57.410 57.410 55.580 1.830 RESID 86 (L): CB 42.000 42.000 43.333 -1.333 RESID 86 (L): H 8.210 8.210 8.508 -0.298 RESID 87 (D): N 117.260 117.260 119.339 -2.079 RESID 87 (D): HA 4.535 4.535 4.442 0.093 RESID 87 (D): C 178.351 178.351 178.990 -0.639 RESID 87 (D): CA 56.010 56.010 56.288 -0.279 RESID 87 (D): CB 41.400 41.400 40.669 0.731 RESID 87 (D): H 8.290 8.290 7.891 0.399 RESID 88 (R): N 120.750 120.750 120.636 0.114 RESID 88 (R): HA 4.015 4.015 4.106 -0.091 RESID 88 (R): C 177.300 177.300 176.319 0.981 RESID 88 (R): CA 58.340 58.340 57.694 0.646 RESID 88 (R): CB 30.460 30.460 30.192 0.268 RESID 88 (R): H 8.040 8.040 8.848 -0.808 RESID 89 (H): N 115.580 115.580 115.093 0.487 RESID 89 (H): HA 5.026 5.026 4.846 0.180 RESID 89 (H): C 175.670 175.670 175.178 0.492 RESID 89 (H): CA 55.300 55.300 55.107 0.193 RESID 89 (H): CB 29.890 29.890 30.711 -0.821 RESID 89 (H): H 7.900 7.900 7.927 -0.027 RESID 90 (G): N 108.320 108.320 108.876 -0.556 RESID 90 (G): C 175.880 175.880 175.297 0.583 RESID 90 (G): CA 48.310 48.310 47.075 1.235 RESID 90 (G): H 7.790 7.790 7.715 0.075 RESID 91 (E): N 120.490 120.490 120.053 0.437 RESID 91 (E): HA 4.043 4.043 4.053 -0.011 RESID 91 (E): C 178.410 178.410 178.252 0.158 RESID 91 (E): CA 59.200 59.200 58.460 0.740 RESID 91 (E): CB 29.240 29.240 28.935 0.305 RESID 91 (E): H 8.580 8.580 8.408 0.172 RESID 92 (L): N 121.740 121.740 121.059 0.681 RESID 92 (L): HA 4.048 4.048 4.102 -0.054 RESID 92 (L): C 178.630 178.630 178.322 0.308 RESID 92 (L): CA 57.690 57.690 57.513 0.177 RESID 92 (L): CB 41.820 41.820 41.805 0.015 RESID 92 (L): H 7.690 7.690 7.550 0.140 RESID 93 (L): N 117.310 117.310 119.131 -1.821 RESID 93 (L): HA 3.881 3.881 3.805 0.076 RESID 93 (L): C 174.967 174.967 178.803 -3.836 RESID 93 (L): CA 57.940 57.940 58.284 -0.344 RESID 93 (L): CB 40.640 40.640 41.181 -0.541 RESID 93 (L): H 8.160 8.160 8.535 -0.375 RESID 94 (R): N 117.940 117.940 117.650 0.290 RESID 94 (R): HA 4.120 4.120 4.124 -0.004 RESID 94 (R): C 177.870 177.870 177.736 0.134 RESID 94 (R): CA 58.450 58.450 58.711 -0.261 RESID 94 (R): CB 30.370 30.370 29.695 0.675 RESID 94 (R): H 7.770 7.770 8.017 -0.247 RESID 95 (K): N 118.380 118.380 118.006 0.374 RESID 95 (K): HA 4.160 4.160 4.162 -0.002 RESID 95 (K): C 177.730 177.730 178.140 -0.410 RESID 95 (K): CA 57.600 57.600 58.503 -0.903 RESID 95 (K): CB 32.770 32.770 32.881 -0.111 RESID 95 (K): H 7.640 7.640 7.528 0.112 RESID 96 (I): N 120.160 120.160 117.828 2.332 RESID 96 (I): HA 3.781 3.781 3.921 -0.140 RESID 96 (I): C 175.840 175.840 175.659 0.181 RESID 96 (I): CA 63.720 63.720 63.880 -0.160 RESID 96 (I): CB 38.670 38.670 38.763 -0.093 RESID 96 (I): H 7.980 7.980 7.439 0.541 RESID 97 (D): N 120.510 120.510 119.353 1.157 RESID 97 (D): HA 4.380 4.380 4.204 0.176 RESID 97 (D): C 173.580 173.580 173.880 -0.300 RESID 97 (D): CA 54.300 54.300 55.145 -0.845 RESID 97 (D): CB 39.490 39.490 40.192 -0.702 RESID 97 (D): H 8.160 8.160 8.293 -0.133 RESID 98 (A): N 123.800 123.800 122.724 1.076 RESID 98 (A): HA 4.550 4.550 4.556 -0.006 RESID 98 (A): CA 49.860 49.860 50.590 -0.730 RESID 98 (A): CB 21.070 21.070 20.354 0.716 RESID 98 (A): H 7.680 7.680 8.062 -0.382 RESID 99 (P): HA 4.370 4.370 4.439 -0.069 RESID 99 (P): C 174.760 174.760 175.552 -0.792 RESID 99 (P): CA 62.950 62.950 63.313 -0.363 RESID 99 (P): CB 32.310 32.310 31.978 0.332 RESID 100 (V): N 120.490 120.490 122.356 -1.866 RESID 100 (V): HA 4.832 4.832 4.590 0.242 RESID 100 (V): C 176.650 176.650 175.547 1.103 RESID 100 (V): CA 60.450 60.450 61.463 -1.013 RESID 100 (V): CB 34.830 34.830 34.395 0.435 RESID 100 (V): H 8.270 8.270 8.232 0.038 RESID 101 (M): N 127.420 127.420 126.714 0.706 RESID 101 (M): HA 4.705 4.705 4.694 0.011 RESID 101 (M): C 174.490 174.490 174.821 -0.331 RESID 101 (M): CA 54.730 54.730 53.370 1.360 RESID 101 (M): CB 34.560 34.560 32.256 2.304 RESID 101 (M): H 9.240 9.240 9.240 -0.000 RESID 102 (A): N 128.590 128.590 127.929 0.661 RESID 102 (A): HA 4.608 4.608 4.649 -0.041 RESID 102 (A): C 177.935 177.935 176.852 1.083 RESID 102 (A): CA 51.930 51.930 52.073 -0.143 RESID 102 (A): CB 19.040 19.040 20.014 -0.974 RESID 102 (A): H 8.760 8.760 8.477 0.283 RESID 103 (K): N 120.200 120.200 123.414 -3.214 RESID 103 (K): HA 4.284 4.284 4.830 -0.546 RESID 103 (K): CA 54.370 54.370 54.356 0.014 RESID 103 (K): CB 34.190 34.190 32.450 1.740 RESID 103 (K): H 7.300 7.300 8.041 -0.741 RESID 104 (P): HA 4.611 4.611 4.529 0.082 RESID 104 (P): C 174.980 174.980 175.859 -0.879 RESID 104 (P): CA 62.626 62.626 62.895 -0.269 RESID 104 (P): CB 33.867 33.867 32.081 1.786 RESID 105 (A): N 125.082 125.082 125.047 0.035 RESID 105 (A): HA 4.576 4.576 4.466 0.110 RESID 105 (A): C 176.890 176.890 175.946 0.944 RESID 105 (A): CA 51.177 51.177 51.217 -0.040 RESID 105 (A): CB 21.735 21.735 21.405 0.330 RESID 105 (A): H 8.668 8.668 8.198 0.470 RESID 106 (D): N 122.306 122.306 124.826 -2.520 RESID 106 (D): HA 4.636 4.636 4.592 0.044 RESID 106 (D): C 178.383 178.383 177.732 0.651 RESID 106 (D): CA 54.312 54.312 54.337 -0.025 RESID 106 (D): CB 41.260 41.260 42.173 -0.913 RESID 106 (D): H 8.867 8.867 8.447 0.420 RESID 107 (T): N 119.540 119.540 119.378 0.162 RESID 107 (T): HA 3.573 3.573 4.002 -0.429 RESID 107 (T): C 176.393 176.393 176.374 0.019 RESID 107 (T): CA 65.940 65.940 65.580 0.360 RESID 107 (T): CB 68.191 68.191 68.611 -0.420 RESID 107 (T): H 8.658 8.658 8.532 0.126 RESID 108 (S): N 117.095 117.095 117.371 -0.276 RESID 108 (S): HA 4.140 4.140 4.048 0.092 RESID 108 (S): C 176.143 176.143 175.884 0.259 RESID 108 (S): CA 61.650 61.650 61.662 -0.012 RESID 108 (S): CB 62.450 62.450 62.847 -0.397 RESID 108 (S): H 8.480 8.480 8.161 0.319 RESID 109 (D): N 122.520 122.520 122.518 0.002 RESID 109 (D): HA 4.400 4.400 4.332 0.068 RESID 109 (D): C 178.499 178.499 178.510 -0.011 RESID 109 (D): CA 56.990 56.990 57.951 -0.961 RESID 109 (D): CB 40.560 40.560 40.953 -0.393 RESID 109 (D): H 7.350 7.350 7.648 -0.298 RESID 110 (V): N 120.210 120.210 119.887 0.323 RESID 110 (V): HA 3.262 3.262 3.505 -0.243 RESID 110 (V): C 176.535 176.535 177.785 -1.250 RESID 110 (V): CA 66.090 66.090 66.106 -0.016 RESID 110 (V): CB 31.400 31.400 31.367 0.032 RESID 110 (V): H 7.440 7.440 8.205 -0.765 RESID 111 (A): N 118.790 118.790 121.677 -2.887 RESID 111 (A): HA 3.264 3.264 2.633 0.631 RESID 111 (A): C 179.030 179.030 179.051 -0.021 RESID 111 (A): CA 54.590 54.590 54.664 -0.074 RESID 111 (A): CB 16.480 16.480 17.412 -0.932 RESID 111 (A): H 7.610 7.610 7.897 -0.287 RESID 112 (K): N 115.540 115.540 118.731 -3.191 RESID 112 (K): HA 3.750 3.750 3.854 -0.104 RESID 112 (K): C 179.470 179.470 179.230 0.240 RESID 112 (K): CA 60.020 60.020 59.817 0.203 RESID 112 (K): CB 32.680 32.680 32.283 0.397 RESID 112 (K): H 7.840 7.840 8.058 -0.218 RESID 113 (R): N 118.590 118.590 117.755 0.835 RESID 113 (R): HA 4.021 4.021 4.060 -0.039 RESID 113 (R): C 179.120 179.120 178.716 0.404 RESID 113 (R): CA 58.180 58.180 58.198 -0.018 RESID 113 (R): CB 29.530 29.530 29.348 0.182 RESID 113 (R): H 7.860 7.860 8.139 -0.279 RESID 114 (A): N 120.520 120.520 121.955 -1.435 RESID 114 (A): HA 4.046 4.046 4.219 -0.173 RESID 114 (A): C 179.280 179.280 180.081 -0.801 RESID 114 (A): CA 55.070 55.070 54.768 0.302 RESID 114 (A): CB 17.920 17.920 18.813 -0.893 RESID 114 (A): H 8.190 8.190 7.569 0.621 RESID 115 (L): N 115.820 115.820 118.695 -2.875 RESID 115 (L): HA 4.225 4.225 4.060 0.165 RESID 115 (L): C 180.490 180.490 179.715 0.775 RESID 115 (L): CA 57.600 57.600 57.516 0.084 RESID 115 (L): CB 40.590 40.590 41.452 -0.862 RESID 115 (L): H 8.320 8.320 8.496 -0.176 RESID 116 (E): N 119.789 119.789 119.493 0.296 RESID 116 (E): HA 4.109 4.109 4.103 0.006 RESID 116 (E): C 178.790 178.790 178.364 0.426 RESID 116 (E): CA 58.625 58.625 59.005 -0.380 RESID 116 (E): CB 29.548 29.548 29.154 0.394 RESID 116 (E): H 7.904 7.904 8.298 -0.394 RESID 117 (M): N 116.426 116.426 115.471 0.955 RESID 117 (M): HA 4.245 4.245 4.421 -0.176 RESID 117 (M): C 176.890 176.890 176.495 0.395 RESID 117 (M): CA 57.638 57.638 56.725 0.913 RESID 117 (M): CB 33.467 33.467 33.236 0.231 RESID 117 (M): H 7.712 7.712 7.647 0.065 RESID 118 (C): N 113.993 113.993 121.064 -7.071 RESID 118 (C): HA 4.699 4.699 4.610 0.089 RESID 118 (C): C 174.750 174.750 174.257 0.493 RESID 118 (C): CA 58.541 58.541 58.765 -0.224 RESID 118 (C): CB 28.552 28.552 27.534 1.018 RESID 118 (C): H 7.428 7.428 7.969 -0.541 RESID 119 (G): N 109.823 109.823 113.780 -3.957 RESID 119 (G): C 174.660 174.660 175.032 -0.372 RESID 119 (G): CA 45.709 45.709 45.127 0.582 RESID 119 (G): H 8.056 8.056 8.234 -0.178 RESID 120 (G): N 108.821 108.821 108.317 0.504 RESID 120 (G): C 173.790 173.790 173.525 0.265 RESID 120 (G): CA 45.326 45.326 44.800 0.526 RESID 120 (G): H 8.301 8.301 8.012 0.289 RESID 121 (D): N 120.383 120.383 119.527 0.856 RESID 121 (D): HA 4.591 4.591 4.356 0.235 RESID 121 (D): C 176.160 176.160 176.001 0.159 RESID 121 (D): CA 54.313 54.313 54.654 -0.341 RESID 121 (D): CB 41.079 41.079 41.085 -0.006 RESID 121 (D): H 8.438 8.438 7.772 0.666 RESID 122 (K): N 121.450 121.450 122.293 -0.843 RESID 122 (K): HA 4.350 4.350 4.017 0.333 RESID 122 (K): C 177.184 177.184 175.111 2.073 RESID 122 (K): CA 55.890 55.890 56.847 -0.957 RESID 122 (K): CB 33.190 33.190 31.357 1.833 RESID 122 (K): H 8.258 8.258 8.371 -0.113 RESID 123 (E): N 123.560 123.560 122.510 1.050 RESID 123 (E): HA 4.550 4.550 4.565 -0.015 RESID 123 (E): CA 54.470 54.470 55.300 -0.830 RESID 123 (E): CB 29.640 29.640 30.177 -0.537 RESID 123 (E): H 8.420 8.420 8.355 0.065 RESID 124 (P): HA 4.384 4.384 4.594 -0.210 RESID 124 (P): C 175.770 175.770 175.906 -0.136 RESID 124 (P): CA 63.350 63.350 62.766 0.584 RESID 124 (P): CB 32.300 32.300 32.812 -0.512 N HA C CA CB H RESID 3 (M): -2.870 -0.102 -0.340 -0.312 -0.230 0.119 RESID 4 (G): 1.758 ----- -1.184 0.300 ----- 0.427 RESID 5 (M): 0.268 -0.135 ----- 0.148 -0.325 0.462 RESID 6 (P): ----- 0.061 -1.428 0.445 0.191 ----- RESID 7 (K): -2.423 0.422 -0.244 -0.522 1.258 0.251 RESID 8 (V): -1.861 -0.255 0.340 -1.519 2.140 -0.298 RESID 9 (L): -2.942 0.288 -0.726 -0.186 1.158 -0.814 RESID 10 (V): -0.598 0.281 -1.300 -1.128 1.871 -0.209 RESID 11 (L): -1.036 0.214 -0.881 -0.757 3.680 -0.735 RESID 12 (E): 3.534 -0.270 -1.647 1.125 -0.848 -0.141 RESID 13 (D): -2.661 0.057 -0.576 0.160 -1.060 0.140 RESID 14 (E): 5.961 0.127 ----- 0.776 -0.040 1.549 RESID 15 (P): ----- 0.022 0.646 -0.251 0.581 ----- RESID 16 (L): -1.207 -0.022 0.664 0.559 0.273 0.817 RESID 17 (I): -1.382 0.280 0.455 -1.599 -0.766 -1.065 RESID 18 (A): -0.920 -0.157 -0.427 0.492 -0.065 -0.608 RESID 19 (M): -2.903 -0.175 -0.989 -0.686 0.150 -0.354 RESID 20 (N): -1.447 -0.111 1.411 -0.150 -0.620 -0.207 RESID 21 (L): 0.560 0.007 -1.067 -0.132 0.656 -0.162 RESID 22 (Q): 1.417 -0.019 -0.472 1.021 -1.590 0.379 RESID 23 (Y): -1.435 0.284 -0.094 -1.175 -0.770 0.097 RESID 24 (A): -1.586 0.075 1.636 0.091 0.032 -0.404 RESID 25 (F): -2.344 -0.192 0.522 0.840 0.591 -0.406 RESID 26 (E): 1.816 0.076 2.996 0.981 -0.546 0.477 RESID 27 (D): 2.461 0.004 -0.024 0.438 -0.381 0.380 RESID 28 (E): -1.609 0.067 -0.880 -1.085 -0.123 -0.559 RESID 29 (G): -0.254 ----- 0.373 0.486 ----- 0.072 RESID 30 (A): 0.318 -0.344 0.588 0.077 -0.361 -0.016 RESID 31 (E): -0.397 0.060 0.755 -0.199 0.462 0.232 RESID 32 (V): -0.323 -0.110 -0.407 0.138 0.398 0.541 RESID 33 (V): 1.128 -0.147 -0.487 0.171 -0.763 -0.081 RESID 34 (V): -1.187 0.552 0.405 0.212 0.105 0.086 RESID 35 (A): -0.468 -0.105 -1.204 -0.985 0.598 0.624 RESID 36 (A): -2.431 0.020 -0.073 -1.109 2.061 0.006 RESID 37 (T): -3.464 0.114 -0.716 -2.377 0.929 -0.169 RESID 38 (C): -0.052 -0.402 -0.962 -0.787 -1.443 0.510 RESID 39 (E): -1.891 -0.116 0.429 0.888 -0.309 0.374 RESID 40 (Q): -0.190 0.041 -2.164 -0.376 0.347 -0.138 RESID 41 (A): -0.760 -0.205 -1.033 -0.129 1.493 0.347 RESID 42 (L): -1.176 0.014 0.905 0.535 -0.257 0.028 RESID 43 (K): 0.771 0.085 -0.496 0.149 0.304 -0.211 RESID 44 (S): -0.293 -0.098 -0.336 1.495 -0.017 0.157 RESID 45 (L): -2.333 0.097 -0.714 -0.896 0.653 -0.406 RESID 46 (A): 0.379 0.010 0.475 -0.248 -0.126 -0.139 RESID 47 (D): -3.448 0.078 -0.939 -0.169 0.665 -0.466 RESID 48 (N): 0.198 0.077 ----- 0.031 2.369 -0.649 RESID 49 (P): ----- -0.059 -0.561 -0.137 -1.074 ----- RESID 50 (I): -1.646 -0.011 -1.068 -2.366 1.778 -0.402 RESID 51 (D): -3.306 -0.010 -0.743 0.802 1.634 0.539 RESID 52 (V): -1.962 -0.198 -2.084 -0.173 -2.146 0.010 RESID 53 (A): -1.407 0.551 0.048 -0.827 2.932 -0.483 RESID 54 (V): 1.956 -0.777 -0.140 1.561 0.862 -0.030 RESID 55 (L): -3.640 0.267 0.660 -0.389 -0.991 0.034 RESID 56 (D): -1.334 0.894 -1.680 -0.078 1.511 -0.428 RESID 57 (V): -6.304 0.341 -0.555 1.622 1.032 -1.435 RESID 58 (N): -2.579 -0.119 -1.846 1.744 -0.032 0.270 RESID 59 (L): 10.495 0.521 -2.278 -2.948 -0.818 0.214 RESID 60 (G): 5.588 ----- ----- -0.454 ----- 0.114 RESID 61 (P): ----- 0.014 1.158 -0.226 -0.395 ----- RESID 62 (K): 2.103 0.081 0.460 -0.662 -0.686 0.856 RESID 63 (S): -2.092 0.381 -0.799 -1.149 1.511 -0.341 RESID 64 (H): 4.752 0.866 1.055 0.015 0.943 -0.099 RESID 65 (C): -10.023 -0.202 0.878 -0.270 3.296 -0.098 RESID 66 (G): 6.985 ----- ----- 2.872 ----- 3.066 RESID 67 (P): ----- 0.137 1.718 -0.265 1.602 ----- RESID 68 (V): -0.313 -0.095 -1.070 -1.269 0.224 -0.440 RESID 69 (A): -0.451 -0.409 0.311 -0.098 0.028 0.300 RESID 70 (D): -2.566 0.025 0.221 0.102 -0.159 0.396 RESID 71 (A): 0.032 -0.165 0.935 0.118 0.122 -0.621 RESID 72 (L): 0.912 0.031 0.159 0.886 -0.609 0.091 RESID 73 (K): 0.961 0.295 1.514 0.399 0.575 0.178 RESID 74 (Q): 0.655 -0.043 -0.481 0.483 -0.361 -0.219 RESID 75 (R): 0.413 -0.075 -1.333 0.148 1.348 -0.425 RESID 76 (A): 2.384 -0.018 -0.947 0.197 -0.320 0.509 RESID 77 (I): 2.310 0.234 ----- -0.319 0.982 0.019 RESID 78 (P): ----- -0.164 -0.771 -0.226 0.646 ----- RESID 79 (F): -7.207 0.241 -0.672 -0.112 -0.015 -0.566 RESID 80 (I): -5.608 -0.014 -0.378 -0.741 0.820 -0.893 RESID 81 (L): -2.177 0.455 -0.655 -0.041 3.366 -0.091 RESID 82 (H): -0.136 0.752 -1.542 -0.616 1.890 0.599 RESID 83 (T): -2.029 0.398 -2.059 -1.257 -1.998 -0.292 RESID 84 (G): 4.141 ----- 0.241 0.395 ----- -0.071 RESID 85 (D): 4.003 0.226 0.467 -0.481 -1.789 0.782 RESID 86 (L): -2.979 -0.557 1.284 1.830 -1.333 -0.298 RESID 87 (D): -2.079 0.093 -0.639 -0.279 0.731 0.399 RESID 88 (R): 0.114 -0.091 0.981 0.646 0.268 -0.808 RESID 89 (H): 0.487 0.180 0.492 0.193 -0.821 -0.027 RESID 90 (G): -0.556 ----- 0.583 1.235 ----- 0.075 RESID 91 (E): 0.437 -0.011 0.158 0.740 0.305 0.172 RESID 92 (L): 0.681 -0.054 0.308 0.177 0.015 0.140 RESID 93 (L): -1.821 0.076 -3.836 -0.344 -0.541 -0.375 RESID 94 (R): 0.290 -0.004 0.134 -0.261 0.675 -0.247 RESID 95 (K): 0.374 -0.002 -0.410 -0.903 -0.111 0.112 RESID 96 (I): 2.332 -0.140 0.181 -0.160 -0.093 0.541 RESID 97 (D): 1.157 0.176 -0.300 -0.845 -0.702 -0.133 RESID 98 (A): 1.076 -0.006 ----- -0.730 0.716 -0.382 RESID 99 (P): ----- -0.069 -0.792 -0.363 0.332 ----- RESID 100 (V): -1.866 0.242 1.103 -1.013 0.435 0.038 RESID 101 (M): 0.706 0.011 -0.331 1.360 2.304 -0.000 RESID 102 (A): 0.661 -0.041 1.083 -0.143 -0.974 0.283 RESID 103 (K): -3.214 -0.546 ----- 0.014 1.740 -0.741 RESID 104 (P): ----- 0.082 -0.879 -0.269 1.786 ----- RESID 105 (A): 0.035 0.110 0.944 -0.040 0.330 0.470 RESID 106 (D): -2.520 0.044 0.651 -0.025 -0.913 0.420 RESID 107 (T): 0.162 -0.429 0.019 0.360 -0.420 0.126 RESID 108 (S): -0.276 0.092 0.259 -0.012 -0.397 0.319 RESID 109 (D): 0.002 0.068 -0.011 -0.961 -0.393 -0.298 RESID 110 (V): 0.323 -0.243 -1.250 -0.016 0.032 -0.765 RESID 111 (A): -2.887 0.631 -0.021 -0.074 -0.932 -0.287 RESID 112 (K): -3.191 -0.104 0.240 0.203 0.397 -0.218 RESID 113 (R): 0.835 -0.039 0.404 -0.018 0.182 -0.279 RESID 114 (A): -1.435 -0.173 -0.801 0.302 -0.893 0.621 RESID 115 (L): -2.875 0.165 0.775 0.084 -0.862 -0.176 RESID 116 (E): 0.296 0.006 0.426 -0.380 0.394 -0.394 RESID 117 (M): 0.955 -0.176 0.395 0.913 0.231 0.065 RESID 118 (C): -7.071 0.089 0.493 -0.224 1.018 -0.541 RESID 119 (G): -3.957 ----- -0.372 0.582 ----- -0.178 RESID 120 (G): 0.504 ----- 0.265 0.526 ----- 0.289 RESID 121 (D): 0.856 0.235 0.159 -0.341 -0.006 0.666 RESID 122 (K): -0.843 0.333 2.073 -0.957 1.833 -0.113 RESID 123 (E): 1.050 -0.015 ----- -0.830 -0.537 0.065 RESID 124 (P): ----- -0.210 -0.136 0.584 -0.512 ----- DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 114 Average Difference: 0.541 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 131 Average Difference: -0.036 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 114 Average Difference: 0.134 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 123 Average Difference: 0.067 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 115 Average Difference: -0.263 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 114 Average Difference: 0.008 +/- 0.533 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 124.121 -0.698 RESID 2 (A): HA 4.357 4.357 4.454 -0.097 RESID 2 (A): C 177.811 177.811 177.628 0.183 RESID 2 (A): CA 52.652 52.652 52.081 0.570 RESID 2 (A): CB 19.488 19.488 19.495 -0.007 RESID 2 (A): H 7.983 7.983 8.072 -0.089 RESID 3 (M): N 119.390 119.390 120.681 -1.291 RESID 3 (M): HA 4.482 4.482 4.306 0.176 RESID 3 (M): C 176.569 176.569 176.250 0.319 RESID 3 (M): CA 55.570 55.570 56.444 -0.874 RESID 3 (M): CB 32.900 32.900 32.963 -0.063 RESID 3 (M): H 8.570 8.570 8.623 -0.053 RESID 4 (G): N 110.130 110.130 106.752 3.378 RESID 4 (G): C 173.630 173.630 172.949 0.681 RESID 4 (G): CA 45.270 45.270 44.743 0.527 RESID 4 (G): H 8.370 8.370 7.640 0.730 RESID 5 (M): N 121.570 121.570 121.680 -0.110 RESID 5 (M): HA 4.780 4.780 5.109 -0.329 RESID 5 (M): CA 53.630 53.630 53.264 0.366 RESID 5 (M): CB 33.140 33.140 33.853 -0.713 RESID 5 (M): H 8.210 8.210 8.251 -0.041 RESID 6 (P): HA 4.505 4.505 4.552 -0.047 RESID 6 (P): C 174.520 174.520 175.657 -1.137 RESID 6 (P): CA 62.980 62.980 62.267 0.713 RESID 6 (P): CB 32.400 32.400 32.300 0.100 RESID 7 (K): N 123.443 123.443 125.845 -2.402 RESID 7 (K): HA 5.000 5.000 4.693 0.307 RESID 7 (K): C 175.920 175.920 176.012 -0.092 RESID 7 (K): CA 54.911 54.911 55.377 -0.466 RESID 7 (K): CB 33.635 33.635 32.487 1.148 RESID 7 (K): H 9.675 9.675 9.130 0.545 RESID 8 (V): N 125.859 125.859 127.836 -1.977 RESID 8 (V): HA 4.723 4.723 4.963 -0.240 RESID 8 (V): C 174.630 174.630 174.229 0.401 RESID 8 (V): CA 59.726 59.726 61.194 -1.468 RESID 8 (V): CB 34.991 34.991 33.266 1.725 RESID 8 (V): H 8.851 8.851 9.128 -0.277 RESID 9 (L): N 127.114 127.114 128.863 -1.749 RESID 9 (L): HA 5.190 5.190 5.080 0.110 RESID 9 (L): C 174.090 174.090 174.717 -0.627 RESID 9 (L): CA 53.090 53.090 53.311 -0.221 RESID 9 (L): CB 45.007 45.007 44.551 0.456 RESID 9 (L): H 7.881 7.881 8.676 -0.795 RESID 10 (V): N 128.024 128.024 127.890 0.134 RESID 10 (V): HA 4.647 4.647 4.634 0.013 RESID 10 (V): C 172.900 172.900 173.993 -1.093 RESID 10 (V): CA 61.206 61.206 61.233 -0.027 RESID 10 (V): CB 34.541 34.541 33.018 1.523 RESID 10 (V): H 8.952 8.952 9.121 -0.169 RESID 11 (L): N 128.979 128.979 129.846 -0.867 RESID 11 (L): HA 5.504 5.504 5.330 0.174 RESID 11 (L): C 174.450 174.450 175.323 -0.873 RESID 11 (L): CA 52.328 52.328 52.919 -0.591 RESID 11 (L): CB 45.000 45.000 41.609 3.391 RESID 11 (L): H 8.433 8.433 9.235 -0.802 RESID 12 (E): N 128.158 128.158 124.896 3.262 RESID 12 (E): HA 4.294 4.294 4.567 -0.273 RESID 12 (E): C 173.120 173.120 174.421 -1.301 RESID 12 (E): CA 56.964 56.964 56.390 0.574 RESID 12 (E): CB 32.201 32.201 32.677 -0.476 RESID 12 (E): H 8.532 8.532 8.481 0.051 RESID 13 (D): N 123.077 123.077 124.963 -1.886 RESID 13 (D): HA 4.659 4.659 4.569 0.090 RESID 13 (D): C 176.090 176.090 176.770 -0.680 RESID 13 (D): CA 55.140 55.140 55.157 -0.017 RESID 13 (D): CB 40.524 40.524 41.616 -1.092 RESID 13 (D): H 8.803 8.803 8.657 0.146 RESID 14 (E): N 126.685 126.685 120.896 5.789 RESID 14 (E): HA 4.809 4.809 4.621 0.188 RESID 14 (E): CA 54.574 54.574 53.878 0.696 RESID 14 (E): CB 29.310 29.310 28.981 0.329 RESID 14 (E): H 10.077 10.077 8.372 1.705 RESID 15 (P): HA 4.273 4.273 4.220 0.053 RESID 15 (P): C 179.110 179.110 178.094 1.016 RESID 15 (P): CA 65.472 65.472 65.836 -0.364 RESID 15 (P): CB 32.462 32.462 31.770 0.692 RESID 16 (L): N 118.358 118.358 118.325 0.033 RESID 16 (L): HA 4.131 4.131 4.115 0.016 RESID 16 (L): C 179.260 179.260 178.483 0.777 RESID 16 (L): CA 58.306 58.306 57.974 0.332 RESID 16 (L): CB 41.731 41.731 41.772 -0.041 RESID 16 (L): H 8.851 8.851 7.829 1.022 RESID 17 (I): N 117.680 117.680 119.541 -1.861 RESID 17 (I): HA 3.832 3.832 3.728 0.104 RESID 17 (I): C 178.230 178.230 177.785 0.445 RESID 17 (I): CA 63.344 63.344 64.547 -1.203 RESID 17 (I): CB 36.564 36.564 37.182 -0.618 RESID 17 (I): H 6.886 6.886 7.531 -0.645 RESID 18 (A): N 122.321 122.321 122.542 -0.221 RESID 18 (A): HA 3.720 3.720 3.983 -0.263 RESID 18 (A): C 178.900 178.900 179.587 -0.687 RESID 18 (A): CA 55.890 55.890 55.402 0.488 RESID 18 (A): CB 18.165 18.165 18.105 0.060 RESID 18 (A): H 7.988 7.988 8.618 -0.630 RESID 19 (M): N 115.807 115.807 119.368 -3.561 RESID 19 (M): HA 3.999 3.999 3.802 0.197 RESID 19 (M): C 177.180 177.180 178.220 -1.040 RESID 19 (M): CA 58.144 58.144 59.289 -1.145 RESID 19 (M): CB 32.852 32.852 32.575 0.277 RESID 19 (M): H 8.204 8.204 8.461 -0.257 RESID 20 (N): N 117.843 117.843 118.833 -0.990 RESID 20 (N): HA 4.545 4.545 4.535 0.010 RESID 20 (N): C 179.590 179.590 178.130 1.460 RESID 20 (N): CA 56.222 56.222 56.358 -0.136 RESID 20 (N): CB 38.005 38.005 38.953 -0.948 RESID 20 (N): H 7.839 7.839 8.245 -0.406 RESID 21 (L): N 121.749 121.749 121.386 0.363 RESID 21 (L): HA 4.055 4.055 3.988 0.067 RESID 21 (L): C 177.750 177.750 178.633 -0.883 RESID 21 (L): CA 58.268 58.268 58.491 -0.223 RESID 21 (L): CB 42.605 42.605 42.062 0.543 RESID 21 (L): H 8.601 8.601 8.746 -0.145 RESID 22 (Q): N 120.991 120.991 119.513 1.478 RESID 22 (Q): HA 3.935 3.935 3.986 -0.051 RESID 22 (Q): C 178.070 178.070 178.574 -0.504 RESID 22 (Q): CA 60.463 60.463 59.453 1.010 RESID 22 (Q): CB 26.902 26.902 28.551 -1.649 RESID 22 (Q): H 8.749 8.749 8.498 0.251 RESID 23 (Y): N 117.446 117.446 118.329 -0.883 RESID 23 (Y): HA 4.517 4.517 4.278 0.239 RESID 23 (Y): C 178.210 178.210 178.265 -0.055 RESID 23 (Y): CA 59.425 59.425 59.883 -0.458 RESID 23 (Y): CB 36.975 36.975 37.638 -0.663 RESID 23 (Y): H 8.450 8.450 8.431 0.019 RESID 24 (A): N 121.627 121.627 123.538 -1.911 RESID 24 (A): HA 4.100 4.100 4.017 0.083 RESID 24 (A): C 180.910 180.910 179.232 1.678 RESID 24 (A): CA 55.060 55.060 54.962 0.098 RESID 24 (A): CB 18.070 18.070 18.044 0.026 RESID 24 (A): H 7.765 7.765 8.066 -0.301 RESID 25 (F): N 115.589 115.589 117.819 -2.230 RESID 25 (F): HA 3.940 3.940 4.120 -0.180 RESID 25 (F): C 179.090 179.090 178.521 0.569 RESID 25 (F): CA 63.453 63.453 62.536 0.917 RESID 25 (F): CB 39.484 39.484 38.899 0.585 RESID 25 (F): H 8.348 8.348 8.646 -0.298 RESID 26 (E): N 121.198 121.198 118.947 2.251 RESID 26 (E): HA 4.429 4.429 4.477 -0.048 RESID 26 (E): C 181.680 181.680 179.428 2.252 RESID 26 (E): CA 59.737 59.737 58.662 1.075 RESID 26 (E): CB 28.925 28.925 29.491 -0.566 RESID 26 (E): H 8.822 8.822 8.614 0.208 RESID 27 (D): N 121.846 121.846 120.821 1.025 RESID 27 (D): HA 4.468 4.468 4.491 -0.023 RESID 27 (D): C 177.880 177.880 177.352 0.528 RESID 27 (D): CA 56.996 56.996 56.624 0.372 RESID 27 (D): CB 40.640 40.640 40.944 -0.304 RESID 27 (D): H 8.424 8.424 8.013 0.411 RESID 28 (E): N 115.759 115.759 116.579 -0.820 RESID 28 (E): HA 4.331 4.331 4.381 -0.050 RESID 28 (E): C 176.460 176.460 176.910 -0.450 RESID 28 (E): CA 55.395 55.395 56.054 -0.659 RESID 28 (E): CB 30.264 30.264 29.657 0.607 RESID 28 (E): H 7.170 7.170 7.594 -0.424 RESID 29 (G): N 106.899 106.899 107.671 -0.772 RESID 29 (G): C 173.160 173.160 173.046 0.114 RESID 29 (G): CA 45.589 45.589 45.365 0.223 RESID 29 (G): H 7.889 7.889 7.873 0.016 RESID 30 (A): N 121.007 121.007 121.477 -0.470 RESID 30 (A): HA 4.680 4.680 5.239 -0.559 RESID 30 (A): C 175.880 175.880 175.376 0.504 RESID 30 (A): CA 50.666 50.666 50.350 0.316 RESID 30 (A): CB 21.882 21.882 22.142 -0.261 RESID 30 (A): H 7.743 7.743 7.627 0.116 RESID 31 (E): N 120.065 120.065 119.184 0.881 RESID 31 (E): HA 4.664 4.664 4.800 -0.136 RESID 31 (E): C 175.430 175.430 174.485 0.945 RESID 31 (E): CA 55.136 55.136 55.054 0.082 RESID 31 (E): CB 32.126 32.126 32.732 -0.606 RESID 31 (E): H 8.595 8.595 8.539 0.056 RESID 32 (V): N 123.414 123.414 125.221 -1.807 RESID 32 (V): HA 4.787 4.787 4.721 0.066 RESID 32 (V): C 175.290 175.290 175.324 -0.034 RESID 32 (V): CA 60.802 60.802 60.362 0.440 RESID 32 (V): CB 34.991 34.991 33.726 1.265 RESID 32 (V): H 8.872 8.872 8.483 0.389 RESID 33 (V): N 128.158 128.158 128.120 0.038 RESID 33 (V): HA 4.226 4.226 4.346 -0.120 RESID 33 (V): C 173.830 173.830 174.494 -0.664 RESID 33 (V): CA 60.990 60.990 60.551 0.439 RESID 33 (V): CB 33.736 33.736 32.816 0.920 RESID 33 (V): H 9.042 9.042 9.125 -0.083 RESID 34 (V): N 126.239 126.239 127.677 -1.438 RESID 34 (V): HA 4.751 4.751 4.467 0.284 RESID 34 (V): C 175.100 175.100 175.016 0.084 RESID 34 (V): CA 61.389 61.389 61.486 -0.097 RESID 34 (V): CB 33.193 33.193 32.610 0.583 RESID 34 (V): H 8.522 8.522 8.637 -0.115 RESID 35 (A): N 129.955 129.955 129.255 0.700 RESID 35 (A): HA 4.682 4.682 5.129 -0.447 RESID 35 (A): C 174.380 174.380 175.753 -1.373 RESID 35 (A): CA 50.154 50.154 50.057 0.097 RESID 35 (A): CB 22.922 22.922 23.099 -0.177 RESID 35 (A): H 9.388 9.388 9.026 0.362 RESID 36 (A): N 121.011 121.011 124.547 -3.536 RESID 36 (A): HA 4.632 4.632 4.563 0.069 RESID 36 (A): C 176.490 176.490 176.651 -0.161 RESID 36 (A): CA 51.778 51.778 52.517 -0.739 RESID 36 (A): CB 21.506 21.506 19.900 1.606 RESID 36 (A): H 8.539 8.539 9.132 -0.593 RESID 37 (T): N 102.880 102.880 106.154 -3.274 RESID 37 (T): HA 4.620 4.620 4.580 0.040 RESID 37 (T): C 174.710 174.710 175.834 -1.124 RESID 37 (T): CA 57.520 57.520 59.019 -1.499 RESID 37 (T): CB 72.972 72.972 71.722 1.250 RESID 37 (T): H 7.019 7.019 7.047 -0.028 RESID 38 (C): N 120.553 120.553 119.633 0.920 RESID 38 (C): HA 3.677 3.677 4.095 -0.418 RESID 38 (C): C 176.020 176.020 177.006 -0.986 RESID 38 (C): CA 63.179 63.179 62.242 0.937 RESID 38 (C): CB 26.317 26.317 27.075 -0.758 RESID 38 (C): H 9.398 9.398 9.003 0.395 RESID 39 (E): N 118.521 118.521 121.502 -2.981 RESID 39 (E): HA 3.829 3.829 3.916 -0.087 RESID 39 (E): C 179.470 179.470 179.096 0.374 RESID 39 (E): CA 60.594 60.594 60.055 0.539 RESID 39 (E): CB 28.963 28.963 29.190 -0.227 RESID 39 (E): H 8.960 8.960 8.548 0.412 RESID 40 (Q): N 118.602 118.602 118.360 0.242 RESID 40 (Q): HA 4.021 4.021 4.004 0.017 RESID 40 (Q): C 176.211 176.211 178.465 -2.254 RESID 40 (Q): CA 58.306 58.306 58.603 -0.298 RESID 40 (Q): CB 28.925 28.925 28.524 0.401 RESID 40 (Q): H 7.855 7.855 8.104 -0.249 RESID 41 (A): N 122.395 122.395 123.106 -0.711 RESID 41 (A): HA 3.735 3.735 4.002 -0.267 RESID 41 (A): C 178.440 178.440 179.430 -0.990 RESID 41 (A): CA 55.178 55.178 55.151 0.027 RESID 41 (A): CB 19.872 19.872 18.494 1.378 RESID 41 (A): H 8.009 8.009 7.531 0.478 RESID 42 (L): N 116.832 116.832 118.348 -1.516 RESID 42 (L): HA 3.875 3.875 3.864 0.011 RESID 42 (L): C 180.080 180.080 179.071 1.009 RESID 42 (L): CA 58.011 58.011 57.510 0.501 RESID 42 (L): CB 40.961 40.961 41.222 -0.261 RESID 42 (L): H 8.497 8.497 8.710 -0.213 RESID 43 (K): N 121.087 121.087 120.134 0.953 RESID 43 (K): HA 4.065 4.065 3.943 0.122 RESID 43 (K): C 178.500 178.500 178.706 -0.206 RESID 43 (K): CA 59.256 59.256 59.123 0.133 RESID 43 (K): CB 32.295 32.295 31.928 0.366 RESID 43 (K): H 7.593 7.593 8.380 -0.787 RESID 44 (S): N 115.150 115.150 115.484 -0.334 RESID 44 (S): HA 4.130 4.130 4.221 -0.091 RESID 44 (S): C 176.430 176.430 177.031 -0.601 RESID 44 (S): CA 62.900 62.900 61.166 1.734 RESID 44 (S): CB 62.900 62.900 62.849 0.051 RESID 44 (S): H 8.100 8.100 7.699 0.401 RESID 45 (L): N 120.050 120.050 122.267 -2.217 RESID 45 (L): HA 4.121 4.121 4.056 0.065 RESID 45 (L): C 177.260 177.260 178.951 -1.691 RESID 45 (L): CA 56.770 56.770 57.744 -0.974 RESID 45 (L): CB 42.389 42.389 40.779 1.610 RESID 45 (L): H 8.050 8.050 8.409 -0.359 RESID 46 (A): N 119.940 119.940 120.578 -0.638 RESID 46 (A): HA 4.093 4.093 4.106 -0.013 RESID 46 (A): C 179.310 179.310 179.114 0.196 RESID 46 (A): CA 54.126 54.126 54.462 -0.336 RESID 46 (A): CB 18.412 18.412 18.644 -0.232 RESID 46 (A): H 7.360 7.360 7.608 -0.248 RESID 47 (D): N 115.277 115.277 118.494 -3.217 RESID 47 (D): HA 4.610 4.610 4.523 0.087 RESID 47 (D): C 175.930 175.930 176.684 -0.754 RESID 47 (D): CA 55.087 55.087 55.409 -0.322 RESID 47 (D): CB 42.364 42.364 41.638 0.726 RESID 47 (D): H 7.583 7.583 8.488 -0.905 RESID 48 (N): N 116.977 116.977 116.220 0.757 RESID 48 (N): HA 5.219 5.219 5.145 0.074 RESID 48 (N): CA 51.096 51.096 50.911 0.185 RESID 48 (N): CB 42.381 42.381 40.256 2.125 RESID 48 (N): H 7.727 7.727 8.205 -0.478 RESID 49 (P): HA 4.551 4.551 4.607 -0.056 RESID 49 (P): C 174.890 174.890 175.498 -0.608 RESID 49 (P): CA 62.093 62.093 62.270 -0.177 RESID 49 (P): CB 29.940 29.940 31.170 -1.230 RESID 50 (I): N 122.280 122.280 124.532 -2.252 RESID 50 (I): HA 3.908 3.908 3.919 -0.011 RESID 50 (I): C 174.840 174.840 175.851 -1.011 RESID 50 (I): CA 58.580 58.580 60.779 -2.200 RESID 50 (I): CB 38.850 38.850 36.741 2.109 RESID 50 (I): H 7.420 7.420 7.917 -0.497 RESID 51 (D): N 123.770 123.770 127.024 -3.254 RESID 51 (D): HA 4.749 4.749 4.743 0.006 RESID 51 (D): C 175.114 175.114 175.655 -0.541 RESID 51 (D): CA 56.930 56.930 56.404 0.526 RESID 51 (D): CB 44.360 44.360 42.916 1.444 RESID 51 (D): H 9.310 9.310 8.815 0.495 RESID 52 (V): N 114.454 114.454 115.653 -1.199 RESID 52 (V): HA 4.874 4.874 4.848 0.026 RESID 52 (V): C 171.129 171.129 173.165 -2.036 RESID 52 (V): CA 59.850 59.850 60.077 -0.227 RESID 52 (V): CB 32.980 32.980 34.946 -1.966 RESID 52 (V): H 7.580 7.580 7.557 0.023 RESID 53 (A): N 124.620 124.620 126.458 -1.838 RESID 53 (A): HA 5.665 5.665 5.230 0.435 RESID 53 (A): C 175.100 175.100 174.525 0.575 RESID 53 (A): CA 49.810 49.810 50.238 -0.428 RESID 53 (A): CB 25.750 25.750 22.996 2.754 RESID 53 (A): H 7.780 7.780 8.808 -1.028 RESID 54 (V): N 118.950 118.950 119.430 -0.480 RESID 54 (V): HA 4.647 4.647 4.816 -0.169 RESID 54 (V): C 174.020 174.020 173.630 0.390 RESID 54 (V): CA 61.580 61.580 61.433 0.147 RESID 54 (V): CB 34.320 34.320 36.410 -2.090 RESID 54 (V): H 8.730 8.730 8.936 -0.206 RESID 55 (L): N 124.820 124.820 129.880 -5.060 RESID 55 (L): HA 4.953 4.953 4.707 0.246 RESID 55 (L): C 176.110 176.110 174.784 1.326 RESID 55 (L): CA 53.540 53.540 54.377 -0.837 RESID 55 (L): CB 42.690 42.690 43.476 -0.786 RESID 55 (L): H 9.240 9.240 9.521 -0.281 RESID 56 (D): N 124.220 124.220 126.396 -2.176 RESID 56 (D): HA 5.629 5.629 5.182 0.447 RESID 56 (D): C 174.460 174.460 177.132 -2.672 RESID 56 (D): CA 52.930 52.930 54.248 -1.319 RESID 56 (D): CB 43.400 43.400 41.063 2.337 RESID 56 (D): H 8.360 8.360 8.663 -0.303 RESID 57 (V): N 119.581 119.581 123.689 -4.108 RESID 57 (V): HA 4.239 4.239 3.674 0.565 RESID 57 (V): C 175.480 175.480 175.752 -0.272 RESID 57 (V): CA 64.564 64.564 65.193 -0.629 RESID 57 (V): CB 32.520 32.520 31.895 0.625 RESID 57 (V): H 7.022 7.022 7.666 -0.644 RESID 58 (N): N 114.490 114.490 116.636 -2.146 RESID 58 (N): HA 4.693 4.693 4.706 -0.013 RESID 58 (N): C 173.400 173.400 175.555 -2.155 RESID 58 (N): CA 53.570 53.570 52.246 1.324 RESID 58 (N): CB 38.820 38.820 38.212 0.608 RESID 58 (N): H 8.600 8.600 7.638 0.962 RESID 59 (L): N 130.670 130.670 121.372 9.298 RESID 59 (L): HA 4.647 4.647 4.267 0.380 RESID 59 (L): C 175.340 175.340 176.964 -1.624 RESID 59 (L): CA 53.550 53.550 55.454 -1.904 RESID 59 (L): CB 41.430 41.430 42.116 -0.686 RESID 59 (L): H 8.260 8.260 7.781 0.479 RESID 60 (G): N 109.030 109.030 105.116 3.914 RESID 60 (G): CA 44.610 44.610 45.102 -0.492 RESID 60 (G): H 7.860 7.860 7.384 0.476 RESID 61 (P): HA 4.385 4.385 4.357 0.028 RESID 61 (P): C 177.960 177.960 177.490 0.470 RESID 61 (P): CA 64.888 64.888 64.980 -0.092 RESID 61 (P): CB 32.070 32.070 32.303 -0.233 RESID 62 (K): N 115.984 115.984 113.863 2.121 RESID 62 (K): HA 4.524 4.524 4.562 -0.038 RESID 62 (K): C 175.810 175.810 175.937 -0.127 RESID 62 (K): CA 55.444 55.444 56.052 -0.608 RESID 62 (K): CB 33.216 33.216 33.390 -0.174 RESID 62 (K): H 8.625 8.625 7.905 0.720 RESID 63 (S): N 113.432 113.432 117.643 -4.211 RESID 63 (S): HA 4.609 4.609 4.214 0.395 RESID 63 (S): C 172.560 172.560 173.080 -0.520 RESID 63 (S): CA 57.715 57.715 59.545 -1.830 RESID 63 (S): CB 64.866 64.866 63.382 1.484 RESID 63 (S): H 7.389 7.389 7.837 -0.448 RESID 64 (H): N 122.580 122.580 118.316 4.264 RESID 64 (H): HA 5.833 5.833 5.109 0.724 RESID 64 (H): C 176.210 176.210 175.034 1.176 RESID 64 (H): CA 54.006 54.006 54.066 -0.060 RESID 64 (H): CB 34.092 34.092 32.879 1.213 RESID 64 (H): H 7.762 7.762 7.636 0.126 RESID 65 (C): N 111.478 111.478 121.490 -10.012 RESID 65 (C): HA 4.342 4.342 4.465 -0.123 RESID 65 (C): C 175.881 175.881 175.597 0.284 RESID 65 (C): CA 57.980 57.980 59.684 -1.704 RESID 65 (C): CB 29.790 29.790 25.526 4.264 RESID 65 (C): H 7.946 7.946 8.826 -0.880 RESID 66 (G): N 120.340 120.340 112.949 7.391 RESID 66 (G): CA 48.880 48.880 46.378 2.502 RESID 66 (G): H 11.290 11.290 8.327 2.963 RESID 67 (P): HA 4.386 4.386 4.280 0.106 RESID 67 (P): C 179.860 179.860 178.492 1.368 RESID 67 (P): CA 65.388 65.388 65.241 0.147 RESID 67 (P): CB 32.970 32.970 31.295 1.675 RESID 68 (V): N 116.564 116.564 117.117 -0.553 RESID 68 (V): HA 3.494 3.494 3.570 -0.076 RESID 68 (V): C 176.350 176.350 177.574 -1.224 RESID 68 (V): CA 64.839 64.839 66.545 -1.706 RESID 68 (V): CB 31.396 31.396 31.133 0.263 RESID 68 (V): H 7.471 7.471 8.047 -0.576 RESID 69 (A): N 122.825 122.825 122.527 0.298 RESID 69 (A): HA 3.085 3.085 3.396 -0.311 RESID 69 (A): C 179.280 179.280 179.082 0.198 RESID 69 (A): CA 55.209 55.209 55.281 -0.072 RESID 69 (A): CB 18.141 18.141 18.058 0.083 RESID 69 (A): H 7.880 7.880 7.509 0.371 RESID 70 (D): N 116.269 116.269 118.652 -2.383 RESID 70 (D): HA 4.314 4.314 4.296 0.018 RESID 70 (D): C 178.300 178.300 178.092 0.208 RESID 70 (D): CA 57.530 57.530 57.655 -0.125 RESID 70 (D): CB 40.582 40.582 40.801 -0.219 RESID 70 (D): H 8.316 8.316 8.006 0.310 RESID 71 (A): N 122.771 122.771 122.211 0.560 RESID 71 (A): HA 4.045 4.045 4.080 -0.035 RESID 71 (A): C 180.700 180.700 179.881 0.819 RESID 71 (A): CA 55.062 55.062 54.967 0.095 RESID 71 (A): CB 18.675 18.675 18.378 0.297 RESID 71 (A): H 7.156 7.156 7.677 -0.521 RESID 72 (L): N 119.021 119.021 118.265 0.756 RESID 72 (L): HA 3.824 3.824 3.858 -0.034 RESID 72 (L): C 179.560 179.560 179.357 0.203 RESID 72 (L): CA 58.351 58.351 57.453 0.898 RESID 72 (L): CB 40.437 40.437 41.181 -0.744 RESID 72 (L): H 8.250 8.250 8.043 0.207 RESID 73 (K): N 120.087 120.087 119.109 0.978 RESID 73 (K): HA 4.431 4.431 4.155 0.276 RESID 73 (K): C 181.310 181.310 179.971 1.339 RESID 73 (K): CA 59.307 59.307 59.183 0.124 RESID 73 (K): CB 32.404 32.404 31.739 0.664 RESID 73 (K): H 8.383 8.383 8.547 -0.164 RESID 74 (Q): N 118.982 118.982 118.992 -0.010 RESID 74 (Q): HA 4.074 4.074 4.144 -0.070 RESID 74 (Q): C 177.620 177.620 177.525 0.095 RESID 74 (Q): CA 58.834 58.834 58.516 0.318 RESID 74 (Q): CB 28.505 28.505 28.470 0.035 RESID 74 (Q): H 8.015 8.015 8.418 -0.403 RESID 75 (R): N 116.770 116.770 117.572 -0.802 RESID 75 (R): HA 4.272 4.272 4.422 -0.150 RESID 75 (R): C 174.310 174.310 174.977 -0.667 RESID 75 (R): CA 55.950 55.950 55.230 0.720 RESID 75 (R): CB 31.780 31.780 30.319 1.461 RESID 75 (R): H 7.240 7.240 7.477 -0.237 RESID 76 (A): N 122.020 122.020 120.742 1.278 RESID 76 (A): HA 4.050 4.050 4.054 -0.004 RESID 76 (A): C 176.240 176.240 176.939 -0.699 RESID 76 (A): CA 53.170 53.170 52.707 0.463 RESID 76 (A): CB 16.650 16.650 17.120 -0.470 RESID 76 (A): H 8.065 8.065 7.443 0.622 RESID 77 (I): N 122.300 122.300 119.982 2.318 RESID 77 (I): HA 4.502 4.502 4.296 0.206 RESID 77 (I): CA 58.610 58.610 59.002 -0.392 RESID 77 (I): CB 40.000 40.000 38.452 1.548 RESID 77 (I): H 8.080 8.080 8.129 -0.049 RESID 78 (P): HA 4.454 4.454 4.572 -0.118 RESID 78 (P): C 174.680 174.680 175.521 -0.841 RESID 78 (P): CA 62.622 62.622 62.863 -0.241 RESID 78 (P): CB 32.772 32.772 32.163 0.609 RESID 79 (F): N 109.800 109.800 116.394 -6.594 RESID 79 (F): HA 5.656 5.656 5.555 0.101 RESID 79 (F): C 172.780 172.780 173.563 -0.783 RESID 79 (F): CA 55.612 55.612 55.810 -0.198 RESID 79 (F): CB 42.181 42.181 42.149 0.032 RESID 79 (F): H 7.463 7.463 8.003 -0.540 RESID 80 (I): N 114.746 114.746 120.383 -5.637 RESID 80 (I): HA 4.545 4.545 4.535 0.010 RESID 80 (I): C 174.750 174.750 175.162 -0.412 RESID 80 (I): CA 58.914 58.914 59.795 -0.881 RESID 80 (I): CB 43.079 43.079 41.860 1.219 RESID 80 (I): H 8.024 8.024 8.260 -0.236 RESID 81 (L): N 124.450 124.450 127.045 -2.595 RESID 81 (L): HA 5.470 5.470 5.081 0.389 RESID 81 (L): C 175.620 175.620 176.027 -0.407 RESID 81 (L): CA 53.345 53.345 53.215 0.130 RESID 81 (L): CB 43.304 43.304 39.985 3.319 RESID 81 (L): H 8.935 8.935 9.081 -0.146 RESID 82 (H): N 126.167 126.167 126.613 -0.446 RESID 82 (H): HA 5.880 5.880 5.580 0.300 RESID 82 (H): C 172.730 172.730 174.464 -1.734 RESID 82 (H): CA 52.947 52.947 54.019 -1.072 RESID 82 (H): CB 31.171 31.171 31.609 -0.438 RESID 82 (H): H 8.828 8.828 9.102 -0.274 RESID 83 (T): N 114.001 114.001 120.392 -6.391 RESID 83 (T): HA 5.305 5.305 4.508 0.797 RESID 83 (T): C 172.800 172.800 172.599 0.201 RESID 83 (T): CA 58.807 58.807 61.753 -2.946 RESID 83 (T): CB 69.366 69.366 70.817 -1.452 RESID 83 (T): H 7.252 7.252 8.801 -1.549 RESID 84 (G): N 115.666 115.666 110.678 4.988 RESID 84 (G): C 173.764 173.764 174.681 -0.917 RESID 84 (G): CA 45.284 45.284 45.081 0.203 RESID 84 (G): H 8.483 8.483 8.919 -0.436 RESID 85 (D): N 123.490 123.490 122.928 0.562 RESID 85 (D): HA 4.982 4.982 4.957 0.025 RESID 85 (D): C 175.829 175.829 175.066 0.763 RESID 85 (D): CA 53.420 53.420 53.513 -0.093 RESID 85 (D): CB 41.560 41.560 39.776 1.784 RESID 85 (D): H 8.510 8.510 7.935 0.575 RESID 86 (L): N 122.010 122.010 121.013 0.997 RESID 86 (L): HA 3.997 3.997 4.112 -0.115 RESID 86 (L): C 178.242 178.242 178.276 -0.034 RESID 86 (L): CA 57.410 57.410 58.219 -0.809 RESID 86 (L): CB 42.000 42.000 42.096 -0.096 RESID 86 (L): H 8.210 8.210 7.685 0.525 RESID 87 (D): N 117.260 117.260 118.825 -1.565 RESID 87 (D): HA 4.535 4.535 4.369 0.166 RESID 87 (D): C 178.351 178.351 178.373 -0.022 RESID 87 (D): CA 56.010 56.010 57.471 -1.461 RESID 87 (D): CB 41.400 41.400 40.296 1.104 RESID 87 (D): H 8.290 8.290 8.765 -0.475 RESID 88 (R): N 120.750 120.750 117.344 3.406 RESID 88 (R): HA 4.015 4.015 4.122 -0.107 RESID 88 (R): C 177.300 177.300 176.258 1.042 RESID 88 (R): CA 58.340 58.340 57.009 1.331 RESID 88 (R): CB 30.460 30.460 29.667 0.793 RESID 88 (R): H 8.040 8.040 8.473 -0.433 RESID 89 (H): N 115.580 115.580 116.028 -0.448 RESID 89 (H): HA 5.026 5.026 4.882 0.144 RESID 89 (H): C 175.670 175.670 175.304 0.366 RESID 89 (H): CA 55.300 55.300 55.350 -0.050 RESID 89 (H): CB 29.890 29.890 30.674 -0.784 RESID 89 (H): H 7.900 7.900 7.640 0.260 RESID 90 (G): N 108.320 108.320 108.715 -0.395 RESID 90 (G): C 175.880 175.880 175.367 0.513 RESID 90 (G): CA 48.310 48.310 47.056 1.254 RESID 90 (G): H 7.790 7.790 7.688 0.102 RESID 91 (E): N 120.490 120.490 120.273 0.217 RESID 91 (E): HA 4.043 4.043 4.171 -0.128 RESID 91 (E): C 178.410 178.410 178.232 0.178 RESID 91 (E): CA 59.200 59.200 58.979 0.221 RESID 91 (E): CB 29.240 29.240 28.659 0.581 RESID 91 (E): H 8.580 8.580 8.388 0.192 RESID 92 (L): N 121.740 121.740 121.039 0.701 RESID 92 (L): HA 4.048 4.048 4.154 -0.106 RESID 92 (L): C 178.630 178.630 178.358 0.272 RESID 92 (L): CA 57.690 57.690 57.423 0.267 RESID 92 (L): CB 41.820 41.820 41.927 -0.107 RESID 92 (L): H 7.690 7.690 7.597 0.093 RESID 93 (L): N 117.310 117.310 118.967 -1.657 RESID 93 (L): HA 3.881 3.881 3.807 0.074 RESID 93 (L): C 174.967 174.967 178.805 -3.838 RESID 93 (L): CA 57.940 57.940 58.297 -0.357 RESID 93 (L): CB 40.640 40.640 41.279 -0.639 RESID 93 (L): H 8.160 8.160 8.683 -0.523 RESID 94 (R): N 117.940 117.940 117.673 0.267 RESID 94 (R): HA 4.120 4.120 4.137 -0.017 RESID 94 (R): C 177.870 177.870 177.827 0.043 RESID 94 (R): CA 58.450 58.450 58.638 -0.188 RESID 94 (R): CB 30.370 30.370 29.699 0.671 RESID 94 (R): H 7.770 7.770 8.237 -0.467 RESID 95 (K): N 118.380 118.380 117.596 0.784 RESID 95 (K): HA 4.160 4.160 4.156 0.004 RESID 95 (K): C 177.730 177.730 177.538 0.192 RESID 95 (K): CA 57.600 57.600 58.465 -0.865 RESID 95 (K): CB 32.770 32.770 32.789 -0.019 RESID 95 (K): H 7.640 7.640 7.615 0.025 RESID 96 (I): N 120.160 120.160 117.062 3.098 RESID 96 (I): HA 3.781 3.781 4.023 -0.242 RESID 96 (I): C 175.840 175.840 175.539 0.301 RESID 96 (I): CA 63.720 63.720 63.093 0.627 RESID 96 (I): CB 38.670 38.670 39.005 -0.335 RESID 96 (I): H 7.980 7.980 7.231 0.749 RESID 97 (D): N 120.510 120.510 119.788 0.722 RESID 97 (D): HA 4.380 4.380 4.230 0.150 RESID 97 (D): C 173.580 173.580 173.956 -0.376 RESID 97 (D): CA 54.300 54.300 55.318 -1.018 RESID 97 (D): CB 39.490 39.490 40.070 -0.580 RESID 97 (D): H 8.160 8.160 8.385 -0.225 RESID 98 (A): N 123.800 123.800 123.881 -0.081 RESID 98 (A): HA 4.550 4.550 4.670 -0.120 RESID 98 (A): CA 49.860 49.860 50.524 -0.664 RESID 98 (A): CB 21.070 21.070 20.591 0.478 RESID 98 (A): H 7.680 7.680 7.940 -0.260 RESID 99 (P): HA 4.370 4.370 4.452 -0.082 RESID 99 (P): C 174.760 174.760 175.457 -0.697 RESID 99 (P): CA 62.950 62.950 63.396 -0.446 RESID 99 (P): CB 32.310 32.310 31.962 0.348 RESID 100 (V): N 120.490 120.490 122.956 -2.466 RESID 100 (V): HA 4.832 4.832 4.784 0.048 RESID 100 (V): C 176.650 176.650 175.503 1.147 RESID 100 (V): CA 60.450 60.450 61.466 -1.016 RESID 100 (V): CB 34.830 34.830 33.714 1.116 RESID 100 (V): H 8.270 8.270 8.318 -0.048 RESID 101 (M): N 127.420 127.420 127.516 -0.096 RESID 101 (M): HA 4.705 4.705 4.738 -0.033 RESID 101 (M): C 174.490 174.490 175.043 -0.553 RESID 101 (M): CA 54.730 54.730 54.362 0.368 RESID 101 (M): CB 34.560 34.560 34.306 0.254 RESID 101 (M): H 9.240 9.240 9.034 0.206 RESID 102 (A): N 128.590 128.590 127.959 0.631 RESID 102 (A): HA 4.608 4.608 5.349 -0.741 RESID 102 (A): C 177.935 177.935 177.572 0.363 RESID 102 (A): CA 51.930 51.930 51.072 0.858 RESID 102 (A): CB 19.040 19.040 20.013 -0.973 RESID 102 (A): H 8.760 8.760 8.583 0.177 RESID 103 (K): N 120.200 120.200 123.115 -2.915 RESID 103 (K): HA 4.284 4.284 4.854 -0.570 RESID 103 (K): CA 54.370 54.370 54.502 -0.132 RESID 103 (K): CB 34.190 34.190 32.229 1.961 RESID 103 (K): H 7.300 7.300 7.938 -0.638 RESID 104 (P): HA 4.611 4.611 4.493 0.118 RESID 104 (P): C 174.980 174.980 175.417 -0.437 RESID 104 (P): CA 62.626 62.626 62.878 -0.252 RESID 104 (P): CB 33.867 33.867 32.261 1.606 RESID 105 (A): N 125.082 125.082 124.173 0.909 RESID 105 (A): HA 4.576 4.576 4.454 0.122 RESID 105 (A): C 176.890 176.890 176.025 0.865 RESID 105 (A): CA 51.177 51.177 51.364 -0.187 RESID 105 (A): CB 21.735 21.735 21.362 0.373 RESID 105 (A): H 8.668 8.668 8.147 0.521 RESID 106 (D): N 122.306 122.306 123.167 -0.861 RESID 106 (D): HA 4.636 4.636 4.578 0.058 RESID 106 (D): C 178.383 178.383 177.732 0.651 RESID 106 (D): CA 54.312 54.312 54.197 0.115 RESID 106 (D): CB 41.260 41.260 42.526 -1.266 RESID 106 (D): H 8.867 8.867 8.415 0.452 RESID 107 (T): N 119.540 119.540 117.492 2.048 RESID 107 (T): HA 3.573 3.573 3.959 -0.386 RESID 107 (T): C 176.393 176.393 176.242 0.151 RESID 107 (T): CA 65.940 65.940 64.489 1.451 RESID 107 (T): CB 68.191 68.191 68.814 -0.623 RESID 107 (T): H 8.658 8.658 8.506 0.152 RESID 108 (S): N 117.095 117.095 116.992 0.103 RESID 108 (S): HA 4.140 4.140 4.045 0.095 RESID 108 (S): C 176.143 176.143 176.064 0.079 RESID 108 (S): CA 61.650 61.650 62.264 -0.614 RESID 108 (S): CB 62.450 62.450 62.427 0.023 RESID 108 (S): H 8.480 8.480 8.764 -0.284 RESID 109 (D): N 122.520 122.520 123.656 -1.136 RESID 109 (D): HA 4.400 4.400 4.418 -0.018 RESID 109 (D): C 178.499 178.499 178.671 -0.172 RESID 109 (D): CA 56.990 56.990 57.432 -0.442 RESID 109 (D): CB 40.560 40.560 40.767 -0.207 RESID 109 (D): H 7.350 7.350 7.697 -0.347 RESID 110 (V): N 120.210 120.210 120.599 -0.389 RESID 110 (V): HA 3.262 3.262 3.650 -0.388 RESID 110 (V): C 176.535 176.535 178.284 -1.749 RESID 110 (V): CA 66.090 66.090 65.704 0.386 RESID 110 (V): CB 31.400 31.400 31.487 -0.087 RESID 110 (V): H 7.440 7.440 7.810 -0.370 RESID 111 (A): N 118.790 118.790 121.523 -2.733 RESID 111 (A): HA 3.264 3.264 2.796 0.468 RESID 111 (A): C 179.030 179.030 179.140 -0.110 RESID 111 (A): CA 54.590 54.590 54.801 -0.211 RESID 111 (A): CB 16.480 16.480 17.457 -0.977 RESID 111 (A): H 7.610 7.610 7.847 -0.237 RESID 112 (K): N 115.540 115.540 118.185 -2.645 RESID 112 (K): HA 3.750 3.750 3.946 -0.196 RESID 112 (K): C 179.470 179.470 179.300 0.170 RESID 112 (K): CA 60.020 60.020 59.520 0.500 RESID 112 (K): CB 32.680 32.680 32.286 0.394 RESID 112 (K): H 7.840 7.840 8.000 -0.160 RESID 113 (R): N 118.590 118.590 117.379 1.211 RESID 113 (R): HA 4.021 4.021 4.382 -0.361 RESID 113 (R): C 179.120 179.120 178.452 0.668 RESID 113 (R): CA 58.180 58.180 57.764 0.416 RESID 113 (R): CB 29.530 29.530 29.698 -0.168 RESID 113 (R): H 7.860 7.860 8.157 -0.297 RESID 114 (A): N 120.520 120.520 122.058 -1.538 RESID 114 (A): HA 4.046 4.046 4.295 -0.249 RESID 114 (A): C 179.280 179.280 179.940 -0.660 RESID 114 (A): CA 55.070 55.070 54.606 0.464 RESID 114 (A): CB 17.920 17.920 19.164 -1.244 RESID 114 (A): H 8.190 8.190 7.580 0.610 RESID 115 (L): N 115.820 115.820 119.577 -3.757 RESID 115 (L): HA 4.225 4.225 4.200 0.025 RESID 115 (L): C 180.490 180.490 179.553 0.937 RESID 115 (L): CA 57.600 57.600 57.239 0.361 RESID 115 (L): CB 40.590 40.590 41.912 -1.322 RESID 115 (L): H 8.320 8.320 8.653 -0.333 RESID 116 (E): N 119.789 119.789 119.336 0.453 RESID 116 (E): HA 4.109 4.109 4.034 0.075 RESID 116 (E): C 178.790 178.790 178.225 0.565 RESID 116 (E): CA 58.625 58.625 58.856 -0.231 RESID 116 (E): CB 29.548 29.548 28.923 0.625 RESID 116 (E): H 7.904 7.904 8.165 -0.261 RESID 117 (M): N 116.426 116.426 117.612 -1.186 RESID 117 (M): HA 4.245 4.245 4.349 -0.104 RESID 117 (M): C 176.890 176.890 178.460 -1.570 RESID 117 (M): CA 57.638 57.638 58.479 -0.841 RESID 117 (M): CB 33.467 33.467 33.274 0.193 RESID 117 (M): H 7.712 7.712 7.616 0.096 RESID 118 (C): N 113.993 113.993 114.077 -0.084 RESID 118 (C): HA 4.699 4.699 4.804 -0.105 RESID 118 (C): C 174.750 174.750 176.478 -1.728 RESID 118 (C): CA 58.541 58.541 57.239 1.302 RESID 118 (C): CB 28.552 28.552 27.165 1.387 RESID 118 (C): H 7.428 7.428 7.660 -0.232 RESID 119 (G): N 109.823 109.823 108.422 1.401 RESID 119 (G): C 174.660 174.660 174.075 0.585 RESID 119 (G): CA 45.709 45.709 45.076 0.633 RESID 119 (G): H 8.056 8.056 7.600 0.456 RESID 120 (G): N 108.821 108.821 109.046 -0.225 RESID 120 (G): C 173.790 173.790 173.777 0.013 RESID 120 (G): CA 45.326 45.326 45.684 -0.358 RESID 120 (G): H 8.301 8.301 7.406 0.895 RESID 121 (D): N 120.383 120.383 120.181 0.202 RESID 121 (D): HA 4.591 4.591 4.699 -0.108 RESID 121 (D): C 176.160 176.160 175.603 0.557 RESID 121 (D): CA 54.313 54.313 54.669 -0.356 RESID 121 (D): CB 41.079 41.079 41.150 -0.071 RESID 121 (D): H 8.438 8.438 8.363 0.075 RESID 122 (K): N 121.450 121.450 120.465 0.985 RESID 122 (K): HA 4.350 4.350 4.411 -0.061 RESID 122 (K): C 177.184 177.184 175.634 1.550 RESID 122 (K): CA 55.890 55.890 55.700 0.190 RESID 122 (K): CB 33.190 33.190 33.715 -0.525 RESID 122 (K): H 8.258 8.258 7.583 0.675 RESID 123 (E): N 123.560 123.560 123.504 0.056 RESID 123 (E): HA 4.550 4.550 4.444 0.106 RESID 123 (E): CA 54.470 54.470 54.009 0.461 RESID 123 (E): CB 29.640 29.640 29.245 0.395 RESID 123 (E): H 8.420 8.420 8.534 -0.114 RESID 124 (P): HA 4.384 4.384 4.425 -0.041 RESID 124 (P): C 175.770 175.770 175.562 0.208 RESID 124 (P): CA 63.350 63.350 63.064 0.286 RESID 124 (P): CB 32.300 32.300 30.026 2.274 N HA C CA CB H RESID 3 (M): -1.291 0.176 0.319 -0.874 -0.063 -0.053 RESID 4 (G): 3.378 ----- 0.681 0.527 ----- 0.730 RESID 5 (M): -0.110 -0.329 ----- 0.366 -0.713 -0.041 RESID 6 (P): ----- -0.047 -1.137 0.713 0.100 ----- RESID 7 (K): -2.402 0.307 -0.092 -0.466 1.148 0.545 RESID 8 (V): -1.977 -0.240 0.401 -1.468 1.725 -0.277 RESID 9 (L): -1.749 0.110 -0.627 -0.221 0.456 -0.795 RESID 10 (V): 0.134 0.013 -1.093 -0.027 1.523 -0.169 RESID 11 (L): -0.867 0.174 -0.873 -0.591 3.391 -0.802 RESID 12 (E): 3.262 -0.273 -1.301 0.574 -0.476 0.051 RESID 13 (D): -1.886 0.090 -0.680 -0.017 -1.092 0.146 RESID 14 (E): 5.789 0.188 ----- 0.696 0.329 1.705 RESID 15 (P): ----- 0.053 1.016 -0.364 0.692 ----- RESID 16 (L): 0.033 0.016 0.777 0.332 -0.041 1.022 RESID 17 (I): -1.861 0.104 0.445 -1.203 -0.618 -0.645 RESID 18 (A): -0.221 -0.263 -0.687 0.488 0.060 -0.630 RESID 19 (M): -3.561 0.197 -1.040 -1.145 0.277 -0.257 RESID 20 (N): -0.990 0.010 1.460 -0.136 -0.948 -0.406 RESID 21 (L): 0.363 0.067 -0.883 -0.223 0.543 -0.145 RESID 22 (Q): 1.478 -0.051 -0.504 1.010 -1.649 0.251 RESID 23 (Y): -0.883 0.239 -0.055 -0.458 -0.663 0.019 RESID 24 (A): -1.911 0.083 1.678 0.098 0.026 -0.301 RESID 25 (F): -2.230 -0.180 0.569 0.917 0.585 -0.298 RESID 26 (E): 2.251 -0.048 2.252 1.075 -0.566 0.208 RESID 27 (D): 1.025 -0.023 0.528 0.372 -0.304 0.411 RESID 28 (E): -0.820 -0.050 -0.450 -0.659 0.607 -0.424 RESID 29 (G): -0.772 ----- 0.114 0.223 ----- 0.016 RESID 30 (A): -0.470 -0.559 0.504 0.316 -0.261 0.116 RESID 31 (E): 0.881 -0.136 0.945 0.082 -0.606 0.056 RESID 32 (V): -1.807 0.066 -0.034 0.440 1.265 0.389 RESID 33 (V): 0.038 -0.120 -0.664 0.439 0.920 -0.083 RESID 34 (V): -1.438 0.284 0.084 -0.097 0.583 -0.115 RESID 35 (A): 0.700 -0.447 -1.373 0.097 -0.177 0.362 RESID 36 (A): -3.536 0.069 -0.161 -0.739 1.606 -0.593 RESID 37 (T): -3.274 0.040 -1.124 -1.499 1.250 -0.028 RESID 38 (C): 0.920 -0.418 -0.986 0.937 -0.758 0.395 RESID 39 (E): -2.981 -0.087 0.374 0.539 -0.227 0.412 RESID 40 (Q): 0.242 0.017 -2.254 -0.298 0.401 -0.249 RESID 41 (A): -0.711 -0.267 -0.990 0.027 1.378 0.478 RESID 42 (L): -1.516 0.011 1.009 0.501 -0.261 -0.213 RESID 43 (K): 0.953 0.122 -0.206 0.133 0.366 -0.787 RESID 44 (S): -0.334 -0.091 -0.601 1.734 0.051 0.401 RESID 45 (L): -2.217 0.065 -1.691 -0.974 1.610 -0.359 RESID 46 (A): -0.638 -0.013 0.196 -0.336 -0.232 -0.248 RESID 47 (D): -3.217 0.087 -0.754 -0.322 0.726 -0.905 RESID 48 (N): 0.757 0.074 ----- 0.185 2.125 -0.478 RESID 49 (P): ----- -0.056 -0.608 -0.177 -1.230 ----- RESID 50 (I): -2.252 -0.011 -1.011 -2.200 2.109 -0.497 RESID 51 (D): -3.254 0.006 -0.541 0.526 1.444 0.495 RESID 52 (V): -1.199 0.026 -2.036 -0.227 -1.966 0.023 RESID 53 (A): -1.838 0.435 0.575 -0.428 2.754 -1.028 RESID 54 (V): -0.480 -0.169 0.390 0.147 -2.090 -0.206 RESID 55 (L): -5.060 0.246 1.326 -0.837 -0.786 -0.281 RESID 56 (D): -2.176 0.447 -2.672 -1.319 2.337 -0.303 RESID 57 (V): -4.108 0.565 -0.272 -0.629 0.625 -0.644 RESID 58 (N): -2.146 -0.013 -2.155 1.324 0.608 0.962 RESID 59 (L): 9.298 0.380 -1.624 -1.904 -0.686 0.479 RESID 60 (G): 3.914 ----- ----- -0.492 ----- 0.476 RESID 61 (P): ----- 0.028 0.470 -0.092 -0.233 ----- RESID 62 (K): 2.121 -0.038 -0.127 -0.608 -0.174 0.720 RESID 63 (S): -4.211 0.395 -0.520 -1.830 1.484 -0.448 RESID 64 (H): 4.264 0.724 1.176 -0.060 1.213 0.126 RESID 65 (C): -10.012 -0.123 0.284 -1.704 4.264 -0.880 RESID 66 (G): 7.391 ----- ----- 2.502 ----- 2.963 RESID 67 (P): ----- 0.106 1.368 0.147 1.675 ----- RESID 68 (V): -0.553 -0.076 -1.224 -1.706 0.263 -0.576 RESID 69 (A): 0.298 -0.311 0.198 -0.072 0.083 0.371 RESID 70 (D): -2.383 0.018 0.208 -0.125 -0.219 0.310 RESID 71 (A): 0.560 -0.035 0.819 0.095 0.297 -0.521 RESID 72 (L): 0.756 -0.034 0.203 0.898 -0.744 0.207 RESID 73 (K): 0.978 0.276 1.339 0.124 0.664 -0.164 RESID 74 (Q): -0.010 -0.070 0.095 0.318 0.035 -0.403 RESID 75 (R): -0.802 -0.150 -0.667 0.720 1.461 -0.237 RESID 76 (A): 1.278 -0.004 -0.699 0.463 -0.470 0.622 RESID 77 (I): 2.318 0.206 ----- -0.392 1.548 -0.049 RESID 78 (P): ----- -0.118 -0.841 -0.241 0.609 ----- RESID 79 (F): -6.594 0.101 -0.783 -0.198 0.032 -0.540 RESID 80 (I): -5.637 0.010 -0.412 -0.881 1.219 -0.236 RESID 81 (L): -2.595 0.389 -0.407 0.130 3.319 -0.146 RESID 82 (H): -0.446 0.300 -1.734 -1.072 -0.438 -0.274 RESID 83 (T): -6.391 0.797 0.201 -2.946 -1.452 -1.549 RESID 84 (G): 4.988 ----- -0.917 0.203 ----- -0.436 RESID 85 (D): 0.562 0.025 0.763 -0.093 1.784 0.575 RESID 86 (L): 0.997 -0.115 -0.034 -0.809 -0.096 0.525 RESID 87 (D): -1.565 0.166 -0.022 -1.461 1.104 -0.475 RESID 88 (R): 3.406 -0.107 1.042 1.331 0.793 -0.433 RESID 89 (H): -0.448 0.144 0.366 -0.050 -0.784 0.260 RESID 90 (G): -0.395 ----- 0.513 1.254 ----- 0.102 RESID 91 (E): 0.217 -0.128 0.178 0.221 0.581 0.192 RESID 92 (L): 0.701 -0.106 0.272 0.267 -0.107 0.093 RESID 93 (L): -1.657 0.074 -3.838 -0.357 -0.639 -0.523 RESID 94 (R): 0.267 -0.017 0.043 -0.188 0.671 -0.467 RESID 95 (K): 0.784 0.004 0.192 -0.865 -0.019 0.025 RESID 96 (I): 3.098 -0.242 0.301 0.627 -0.335 0.749 RESID 97 (D): 0.722 0.150 -0.376 -1.018 -0.580 -0.225 RESID 98 (A): -0.081 -0.120 ----- -0.664 0.478 -0.260 RESID 99 (P): ----- -0.082 -0.697 -0.446 0.348 ----- RESID 100 (V): -2.466 0.048 1.147 -1.016 1.116 -0.048 RESID 101 (M): -0.096 -0.033 -0.553 0.368 0.254 0.206 RESID 102 (A): 0.631 -0.741 0.363 0.858 -0.973 0.177 RESID 103 (K): -2.915 -0.570 ----- -0.132 1.961 -0.638 RESID 104 (P): ----- 0.118 -0.437 -0.252 1.606 ----- RESID 105 (A): 0.909 0.122 0.865 -0.187 0.373 0.521 RESID 106 (D): -0.861 0.058 0.651 0.115 -1.266 0.452 RESID 107 (T): 2.048 -0.386 0.151 1.451 -0.623 0.152 RESID 108 (S): 0.103 0.095 0.079 -0.614 0.023 -0.284 RESID 109 (D): -1.136 -0.018 -0.172 -0.442 -0.207 -0.347 RESID 110 (V): -0.389 -0.388 -1.749 0.386 -0.087 -0.370 RESID 111 (A): -2.733 0.468 -0.110 -0.211 -0.977 -0.237 RESID 112 (K): -2.645 -0.196 0.170 0.500 0.394 -0.160 RESID 113 (R): 1.211 -0.361 0.668 0.416 -0.168 -0.297 RESID 114 (A): -1.538 -0.249 -0.660 0.464 -1.244 0.610 RESID 115 (L): -3.757 0.025 0.937 0.361 -1.322 -0.333 RESID 116 (E): 0.453 0.075 0.565 -0.231 0.625 -0.261 RESID 117 (M): -1.186 -0.104 -1.570 -0.841 0.193 0.096 RESID 118 (C): -0.084 -0.105 -1.728 1.302 1.387 -0.232 RESID 119 (G): 1.401 ----- 0.585 0.633 ----- 0.456 RESID 120 (G): -0.225 ----- 0.013 -0.358 ----- 0.895 RESID 121 (D): 0.202 -0.108 0.557 -0.356 -0.071 0.075 RESID 122 (K): 0.985 -0.061 1.550 0.190 -0.525 0.675 RESID 123 (E): 0.056 0.106 ----- 0.461 0.395 -0.114 RESID 124 (P): ----- -0.041 0.208 0.286 2.274 ----- DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 114 Average Difference: 0.470 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 131 Average Difference: -0.000 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 114 Average Difference: 0.150 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 123 Average Difference: 0.084 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 115 Average Difference: -0.330 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 114 Average Difference: 0.019 +/- 0.561 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 125.929 -2.506 RESID 2 (A): HA 4.357 4.357 4.658 -0.301 RESID 2 (A): C 177.811 177.811 177.459 0.352 RESID 2 (A): CA 52.652 52.652 51.922 0.730 RESID 2 (A): CB 19.488 19.488 18.614 0.874 RESID 2 (A): H 7.983 7.983 8.231 -0.248 RESID 3 (M): N 119.390 119.390 121.422 -2.032 RESID 3 (M): HA 4.482 4.482 4.758 -0.276 RESID 3 (M): C 176.569 176.569 176.468 0.101 RESID 3 (M): CA 55.570 55.570 54.723 0.847 RESID 3 (M): CB 32.900 32.900 32.991 -0.091 RESID 3 (M): H 8.570 8.570 7.803 0.767 RESID 4 (G): N 110.130 110.130 109.982 0.148 RESID 4 (G): C 173.630 173.630 173.983 -0.353 RESID 4 (G): CA 45.270 45.270 44.462 0.808 RESID 4 (G): H 8.370 8.370 8.303 0.067 RESID 5 (M): N 121.570 121.570 124.260 -2.690 RESID 5 (M): HA 4.780 4.780 4.708 0.072 RESID 5 (M): CA 53.630 53.630 53.841 -0.211 RESID 5 (M): CB 33.140 33.140 32.828 0.312 RESID 5 (M): H 8.210 8.210 8.326 -0.116 RESID 6 (P): HA 4.505 4.505 4.583 -0.078 RESID 6 (P): C 174.520 174.520 175.573 -1.053 RESID 6 (P): CA 62.980 62.980 62.058 0.922 RESID 6 (P): CB 32.400 32.400 32.536 -0.136 RESID 7 (K): N 123.443 123.443 123.965 -0.522 RESID 7 (K): HA 5.000 5.000 4.474 0.526 RESID 7 (K): C 175.920 175.920 175.790 0.130 RESID 7 (K): CA 54.911 54.911 55.253 -0.342 RESID 7 (K): CB 33.635 33.635 32.332 1.303 RESID 7 (K): H 9.675 9.675 9.308 0.367 RESID 8 (V): N 125.859 125.859 127.864 -2.005 RESID 8 (V): HA 4.723 4.723 5.022 -0.299 RESID 8 (V): C 174.630 174.630 174.119 0.511 RESID 8 (V): CA 59.726 59.726 60.709 -0.982 RESID 8 (V): CB 34.991 34.991 33.532 1.459 RESID 8 (V): H 8.851 8.851 9.020 -0.169 RESID 9 (L): N 127.114 127.114 129.590 -2.476 RESID 9 (L): HA 5.190 5.190 4.885 0.305 RESID 9 (L): C 174.090 174.090 174.634 -0.544 RESID 9 (L): CA 53.090 53.090 53.282 -0.192 RESID 9 (L): CB 45.007 45.007 43.990 1.017 RESID 9 (L): H 7.881 7.881 8.652 -0.771 RESID 10 (V): N 128.024 128.024 128.053 -0.029 RESID 10 (V): HA 4.647 4.647 4.464 0.183 RESID 10 (V): C 172.900 172.900 173.989 -1.089 RESID 10 (V): CA 61.206 61.206 61.497 -0.291 RESID 10 (V): CB 34.541 34.541 32.609 1.932 RESID 10 (V): H 8.952 8.952 9.183 -0.231 RESID 11 (L): N 128.979 128.979 129.699 -0.720 RESID 11 (L): HA 5.504 5.504 5.399 0.105 RESID 11 (L): C 174.450 174.450 175.578 -1.128 RESID 11 (L): CA 52.328 52.328 52.849 -0.521 RESID 11 (L): CB 45.000 45.000 41.896 3.104 RESID 11 (L): H 8.433 8.433 9.213 -0.780 RESID 12 (E): N 128.158 128.158 124.992 3.166 RESID 12 (E): HA 4.294 4.294 4.575 -0.281 RESID 12 (E): C 173.120 173.120 174.651 -1.531 RESID 12 (E): CA 56.964 56.964 56.468 0.497 RESID 12 (E): CB 32.201 32.201 32.883 -0.682 RESID 12 (E): H 8.532 8.532 8.809 -0.277 RESID 13 (D): N 123.077 123.077 126.577 -3.500 RESID 13 (D): HA 4.659 4.659 4.672 -0.013 RESID 13 (D): C 176.090 176.090 176.590 -0.500 RESID 13 (D): CA 55.140 55.140 55.253 -0.113 RESID 13 (D): CB 40.524 40.524 41.857 -1.333 RESID 13 (D): H 8.803 8.803 8.883 -0.080 RESID 14 (E): N 126.685 126.685 121.027 5.658 RESID 14 (E): HA 4.809 4.809 4.583 0.226 RESID 14 (E): CA 54.574 54.574 54.264 0.310 RESID 14 (E): CB 29.310 29.310 29.049 0.261 RESID 14 (E): H 10.077 10.077 8.545 1.532 RESID 15 (P): HA 4.273 4.273 4.266 0.007 RESID 15 (P): C 179.110 179.110 178.233 0.877 RESID 15 (P): CA 65.472 65.472 65.769 -0.297 RESID 15 (P): CB 32.462 32.462 31.807 0.655 RESID 16 (L): N 118.358 118.358 118.916 -0.558 RESID 16 (L): HA 4.131 4.131 4.129 0.002 RESID 16 (L): C 179.260 179.260 178.707 0.553 RESID 16 (L): CA 58.306 58.306 57.843 0.463 RESID 16 (L): CB 41.731 41.731 41.823 -0.092 RESID 16 (L): H 8.851 8.851 7.991 0.860 RESID 17 (I): N 117.680 117.680 119.405 -1.725 RESID 17 (I): HA 3.832 3.832 3.609 0.223 RESID 17 (I): C 178.230 178.230 177.827 0.403 RESID 17 (I): CA 63.344 63.344 64.754 -1.410 RESID 17 (I): CB 36.564 36.564 37.599 -1.035 RESID 17 (I): H 6.886 6.886 7.977 -1.091 RESID 18 (A): N 122.321 122.321 122.526 -0.205 RESID 18 (A): HA 3.720 3.720 4.006 -0.286 RESID 18 (A): C 178.900 178.900 179.596 -0.696 RESID 18 (A): CA 55.890 55.890 55.419 0.471 RESID 18 (A): CB 18.165 18.165 18.122 0.043 RESID 18 (A): H 7.988 7.988 8.631 -0.643 RESID 19 (M): N 115.807 115.807 119.081 -3.274 RESID 19 (M): HA 3.999 3.999 4.111 -0.112 RESID 19 (M): C 177.180 177.180 178.258 -1.078 RESID 19 (M): CA 58.144 58.144 59.520 -1.376 RESID 19 (M): CB 32.852 32.852 32.807 0.045 RESID 19 (M): H 8.204 8.204 8.399 -0.195 RESID 20 (N): N 117.843 117.843 118.940 -1.097 RESID 20 (N): HA 4.545 4.545 4.630 -0.085 RESID 20 (N): C 179.590 179.590 178.357 1.233 RESID 20 (N): CA 56.222 56.222 56.726 -0.504 RESID 20 (N): CB 38.005 38.005 38.897 -0.892 RESID 20 (N): H 7.839 7.839 8.019 -0.180 RESID 21 (L): N 121.749 121.749 121.526 0.223 RESID 21 (L): HA 4.055 4.055 4.095 -0.040 RESID 21 (L): C 177.750 177.750 178.619 -0.869 RESID 21 (L): CA 58.268 58.268 58.430 -0.162 RESID 21 (L): CB 42.605 42.605 42.019 0.586 RESID 21 (L): H 8.601 8.601 8.834 -0.233 RESID 22 (Q): N 120.991 120.991 119.809 1.182 RESID 22 (Q): HA 3.935 3.935 3.963 -0.028 RESID 22 (Q): C 178.070 178.070 178.471 -0.401 RESID 22 (Q): CA 60.463 60.463 59.538 0.925 RESID 22 (Q): CB 26.902 26.902 28.594 -1.692 RESID 22 (Q): H 8.749 8.749 8.496 0.253 RESID 23 (Y): N 117.446 117.446 118.635 -1.189 RESID 23 (Y): HA 4.517 4.517 4.586 -0.069 RESID 23 (Y): C 178.210 178.210 178.314 -0.104 RESID 23 (Y): CA 59.425 59.425 61.139 -1.714 RESID 23 (Y): CB 36.975 36.975 38.102 -1.127 RESID 23 (Y): H 8.450 8.450 8.684 -0.234 RESID 24 (A): N 121.627 121.627 123.155 -1.528 RESID 24 (A): HA 4.100 4.100 4.031 0.069 RESID 24 (A): C 180.910 180.910 179.092 1.818 RESID 24 (A): CA 55.060 55.060 54.859 0.201 RESID 24 (A): CB 18.070 18.070 18.023 0.047 RESID 24 (A): H 7.765 7.765 7.992 -0.227 RESID 25 (F): N 115.589 115.589 118.011 -2.422 RESID 25 (F): HA 3.940 3.940 4.097 -0.157 RESID 25 (F): C 179.090 179.090 178.257 0.833 RESID 25 (F): CA 63.453 63.453 62.718 0.735 RESID 25 (F): CB 39.484 39.484 38.915 0.569 RESID 25 (F): H 8.348 8.348 8.636 -0.288 RESID 26 (E): N 121.198 121.198 119.070 2.128 RESID 26 (E): HA 4.429 4.429 4.287 0.142 RESID 26 (E): C 181.680 181.680 178.864 2.816 RESID 26 (E): CA 59.737 59.737 58.838 0.899 RESID 26 (E): CB 28.925 28.925 29.324 -0.399 RESID 26 (E): H 8.822 8.822 8.367 0.455 RESID 27 (D): N 121.846 121.846 118.891 2.955 RESID 27 (D): HA 4.468 4.468 4.475 -0.007 RESID 27 (D): C 177.880 177.880 177.924 -0.044 RESID 27 (D): CA 56.996 56.996 56.694 0.302 RESID 27 (D): CB 40.640 40.640 41.016 -0.376 RESID 27 (D): H 8.424 8.424 7.828 0.596 RESID 28 (E): N 115.759 115.759 117.769 -2.010 RESID 28 (E): HA 4.331 4.331 4.273 0.058 RESID 28 (E): C 176.460 176.460 177.193 -0.733 RESID 28 (E): CA 55.395 55.395 56.601 -1.206 RESID 28 (E): CB 30.264 30.264 30.227 0.037 RESID 28 (E): H 7.170 7.170 7.736 -0.566 RESID 29 (G): N 106.899 106.899 107.585 -0.686 RESID 29 (G): C 173.160 173.160 172.723 0.437 RESID 29 (G): CA 45.589 45.589 45.133 0.456 RESID 29 (G): H 7.889 7.889 7.791 0.098 RESID 30 (A): N 121.007 121.007 121.121 -0.114 RESID 30 (A): HA 4.680 4.680 5.131 -0.451 RESID 30 (A): C 175.880 175.880 175.181 0.699 RESID 30 (A): CA 50.666 50.666 50.965 -0.299 RESID 30 (A): CB 21.882 21.882 22.237 -0.355 RESID 30 (A): H 7.743 7.743 7.596 0.147 RESID 31 (E): N 120.065 120.065 118.968 1.097 RESID 31 (E): HA 4.664 4.664 4.749 -0.085 RESID 31 (E): C 175.430 175.430 174.819 0.611 RESID 31 (E): CA 55.136 55.136 54.158 0.978 RESID 31 (E): CB 32.126 32.126 32.552 -0.426 RESID 31 (E): H 8.595 8.595 8.633 -0.038 RESID 32 (V): N 123.414 123.414 123.181 0.233 RESID 32 (V): HA 4.787 4.787 4.841 -0.054 RESID 32 (V): C 175.290 175.290 175.149 0.141 RESID 32 (V): CA 60.802 60.802 60.498 0.304 RESID 32 (V): CB 34.991 34.991 34.822 0.170 RESID 32 (V): H 8.872 8.872 8.346 0.526 RESID 33 (V): N 128.158 128.158 127.313 0.845 RESID 33 (V): HA 4.226 4.226 4.373 -0.147 RESID 33 (V): C 173.830 173.830 174.274 -0.444 RESID 33 (V): CA 60.990 60.990 60.288 0.702 RESID 33 (V): CB 33.736 33.736 33.655 0.081 RESID 33 (V): H 9.042 9.042 9.034 0.008 RESID 34 (V): N 126.239 126.239 128.332 -2.093 RESID 34 (V): HA 4.751 4.751 4.199 0.552 RESID 34 (V): C 175.100 175.100 174.790 0.310 RESID 34 (V): CA 61.389 61.389 61.120 0.269 RESID 34 (V): CB 33.193 33.193 33.055 0.138 RESID 34 (V): H 8.522 8.522 8.559 -0.037 RESID 35 (A): N 129.955 129.955 131.080 -1.125 RESID 35 (A): HA 4.682 4.682 4.732 -0.050 RESID 35 (A): C 174.380 174.380 175.546 -1.166 RESID 35 (A): CA 50.154 50.154 51.260 -1.106 RESID 35 (A): CB 22.922 22.922 22.285 0.638 RESID 35 (A): H 9.388 9.388 8.994 0.394 RESID 36 (A): N 121.011 121.011 123.172 -2.161 RESID 36 (A): HA 4.632 4.632 4.630 0.002 RESID 36 (A): C 176.490 176.490 176.568 -0.078 RESID 36 (A): CA 51.778 51.778 52.629 -0.851 RESID 36 (A): CB 21.506 21.506 19.599 1.907 RESID 36 (A): H 8.539 8.539 8.547 -0.008 RESID 37 (T): N 102.880 102.880 107.029 -4.149 RESID 37 (T): HA 4.620 4.620 4.441 0.179 RESID 37 (T): C 174.710 174.710 175.311 -0.601 RESID 37 (T): CA 57.520 57.520 60.233 -2.713 RESID 37 (T): CB 72.972 72.972 72.086 0.886 RESID 37 (T): H 7.019 7.019 7.247 -0.228 RESID 38 (C): N 120.553 120.553 120.632 -0.079 RESID 38 (C): HA 3.677 3.677 4.142 -0.465 RESID 38 (C): C 176.020 176.020 176.900 -0.880 RESID 38 (C): CA 63.179 63.179 63.583 -0.404 RESID 38 (C): CB 26.317 26.317 27.954 -1.637 RESID 38 (C): H 9.398 9.398 8.736 0.662 RESID 39 (E): N 118.521 118.521 120.614 -2.093 RESID 39 (E): HA 3.829 3.829 3.932 -0.103 RESID 39 (E): C 179.470 179.470 179.150 0.320 RESID 39 (E): CA 60.594 60.594 59.794 0.800 RESID 39 (E): CB 28.963 28.963 29.293 -0.330 RESID 39 (E): H 8.960 8.960 8.555 0.405 RESID 40 (Q): N 118.602 118.602 118.376 0.226 RESID 40 (Q): HA 4.021 4.021 4.015 0.006 RESID 40 (Q): C 176.211 176.211 178.399 -2.188 RESID 40 (Q): CA 58.306 58.306 58.602 -0.297 RESID 40 (Q): CB 28.925 28.925 28.495 0.430 RESID 40 (Q): H 7.855 7.855 8.075 -0.220 RESID 41 (A): N 122.395 122.395 123.360 -0.965 RESID 41 (A): HA 3.735 3.735 3.966 -0.231 RESID 41 (A): C 178.440 178.440 179.452 -1.012 RESID 41 (A): CA 55.178 55.178 55.233 -0.055 RESID 41 (A): CB 19.872 19.872 18.358 1.514 RESID 41 (A): H 8.009 8.009 7.496 0.513 RESID 42 (L): N 116.832 116.832 118.145 -1.313 RESID 42 (L): HA 3.875 3.875 3.856 0.019 RESID 42 (L): C 180.080 180.080 179.108 0.972 RESID 42 (L): CA 58.011 58.011 57.502 0.509 RESID 42 (L): CB 40.961 40.961 41.300 -0.339 RESID 42 (L): H 8.497 8.497 8.447 0.050 RESID 43 (K): N 121.087 121.087 119.954 1.133 RESID 43 (K): HA 4.065 4.065 3.966 0.099 RESID 43 (K): C 178.500 178.500 178.759 -0.259 RESID 43 (K): CA 59.256 59.256 59.071 0.185 RESID 43 (K): CB 32.295 32.295 32.008 0.287 RESID 43 (K): H 7.593 7.593 7.869 -0.276 RESID 44 (S): N 115.150 115.150 115.702 -0.552 RESID 44 (S): HA 4.130 4.130 4.210 -0.080 RESID 44 (S): C 176.430 176.430 176.816 -0.386 RESID 44 (S): CA 62.900 62.900 61.360 1.540 RESID 44 (S): CB 62.900 62.900 62.972 -0.072 RESID 44 (S): H 8.100 8.100 7.915 0.185 RESID 45 (L): N 120.050 120.050 122.502 -2.452 RESID 45 (L): HA 4.121 4.121 4.040 0.081 RESID 45 (L): C 177.260 177.260 177.475 -0.215 RESID 45 (L): CA 56.770 56.770 57.640 -0.870 RESID 45 (L): CB 42.389 42.389 41.794 0.595 RESID 45 (L): H 8.050 8.050 8.458 -0.408 RESID 46 (A): N 119.940 119.940 119.979 -0.039 RESID 46 (A): HA 4.093 4.093 4.113 -0.020 RESID 46 (A): C 179.310 179.310 179.603 -0.293 RESID 46 (A): CA 54.126 54.126 54.364 -0.238 RESID 46 (A): CB 18.412 18.412 18.415 -0.003 RESID 46 (A): H 7.360 7.360 7.367 -0.007 RESID 47 (D): N 115.277 115.277 118.934 -3.657 RESID 47 (D): HA 4.610 4.610 4.586 0.024 RESID 47 (D): C 175.930 175.930 176.758 -0.828 RESID 47 (D): CA 55.087 55.087 55.792 -0.705 RESID 47 (D): CB 42.364 42.364 41.825 0.539 RESID 47 (D): H 7.583 7.583 8.309 -0.726 RESID 48 (N): N 116.977 116.977 116.599 0.378 RESID 48 (N): HA 5.219 5.219 5.139 0.080 RESID 48 (N): CA 51.096 51.096 50.983 0.113 RESID 48 (N): CB 42.381 42.381 40.139 2.242 RESID 48 (N): H 7.727 7.727 8.354 -0.627 RESID 49 (P): HA 4.551 4.551 4.610 -0.059 RESID 49 (P): C 174.890 174.890 175.488 -0.598 RESID 49 (P): CA 62.093 62.093 62.213 -0.120 RESID 49 (P): CB 29.940 29.940 31.082 -1.142 RESID 50 (I): N 122.280 122.280 123.856 -1.576 RESID 50 (I): HA 3.908 3.908 3.930 -0.022 RESID 50 (I): C 174.840 174.840 176.046 -1.206 RESID 50 (I): CA 58.580 58.580 60.912 -2.332 RESID 50 (I): CB 38.850 38.850 37.113 1.737 RESID 50 (I): H 7.420 7.420 7.863 -0.443 RESID 51 (D): N 123.770 123.770 126.748 -2.978 RESID 51 (D): HA 4.749 4.749 4.756 -0.007 RESID 51 (D): C 175.114 175.114 175.679 -0.565 RESID 51 (D): CA 56.930 56.930 56.257 0.673 RESID 51 (D): CB 44.360 44.360 42.963 1.397 RESID 51 (D): H 9.310 9.310 8.800 0.510 RESID 52 (V): N 114.454 114.454 115.986 -1.532 RESID 52 (V): HA 4.874 4.874 4.809 0.065 RESID 52 (V): C 171.129 171.129 173.059 -1.930 RESID 52 (V): CA 59.850 59.850 60.066 -0.215 RESID 52 (V): CB 32.980 32.980 35.013 -2.033 RESID 52 (V): H 7.580 7.580 7.558 0.022 RESID 53 (A): N 124.620 124.620 126.316 -1.696 RESID 53 (A): HA 5.665 5.665 5.296 0.369 RESID 53 (A): C 175.100 175.100 175.148 -0.048 RESID 53 (A): CA 49.810 49.810 50.052 -0.242 RESID 53 (A): CB 25.750 25.750 22.888 2.862 RESID 53 (A): H 7.780 7.780 8.776 -0.996 RESID 54 (V): N 118.950 118.950 116.733 2.217 RESID 54 (V): HA 4.647 4.647 4.884 -0.237 RESID 54 (V): C 174.020 174.020 174.353 -0.333 RESID 54 (V): CA 61.580 61.580 61.042 0.538 RESID 54 (V): CB 34.320 34.320 33.879 0.441 RESID 54 (V): H 8.730 8.730 8.971 -0.241 RESID 55 (L): N 124.820 124.820 128.707 -3.887 RESID 55 (L): HA 4.953 4.953 4.696 0.257 RESID 55 (L): C 176.110 176.110 175.369 0.741 RESID 55 (L): CA 53.540 53.540 53.894 -0.354 RESID 55 (L): CB 42.690 42.690 43.016 -0.326 RESID 55 (L): H 9.240 9.240 9.229 0.011 RESID 56 (D): N 124.220 124.220 124.828 -0.608 RESID 56 (D): HA 5.629 5.629 5.446 0.183 RESID 56 (D): C 174.460 174.460 177.676 -3.216 RESID 56 (D): CA 52.930 52.930 54.171 -1.241 RESID 56 (D): CB 43.400 43.400 42.378 1.022 RESID 56 (D): H 8.360 8.360 8.825 -0.465 RESID 57 (V): N 119.581 119.581 124.537 -4.956 RESID 57 (V): HA 4.239 4.239 3.796 0.443 RESID 57 (V): C 175.480 175.480 175.970 -0.490 RESID 57 (V): CA 64.564 64.564 63.543 1.021 RESID 57 (V): CB 32.520 32.520 31.342 1.178 RESID 57 (V): H 7.022 7.022 8.066 -1.044 RESID 58 (N): N 114.490 114.490 118.324 -3.834 RESID 58 (N): HA 4.693 4.693 4.766 -0.073 RESID 58 (N): C 173.400 173.400 174.955 -1.555 RESID 58 (N): CA 53.570 53.570 52.392 1.178 RESID 58 (N): CB 38.820 38.820 38.242 0.578 RESID 58 (N): H 8.600 8.600 7.676 0.924 RESID 59 (L): N 130.670 130.670 121.644 9.026 RESID 59 (L): HA 4.647 4.647 4.590 0.057 RESID 59 (L): C 175.340 175.340 176.503 -1.163 RESID 59 (L): CA 53.550 53.550 54.332 -0.782 RESID 59 (L): CB 41.430 41.430 42.400 -0.970 RESID 59 (L): H 8.260 8.260 7.807 0.453 RESID 60 (G): N 109.030 109.030 105.759 3.271 RESID 60 (G): CA 44.610 44.610 45.251 -0.641 RESID 60 (G): H 7.860 7.860 7.330 0.530 RESID 61 (P): HA 4.385 4.385 4.304 0.081 RESID 61 (P): C 177.960 177.960 177.882 0.078 RESID 61 (P): CA 64.888 64.888 64.888 0.000 RESID 61 (P): CB 32.070 32.070 32.450 -0.380 RESID 62 (K): N 115.984 115.984 115.396 0.588 RESID 62 (K): HA 4.524 4.524 4.392 0.132 RESID 62 (K): C 175.810 175.810 175.757 0.053 RESID 62 (K): CA 55.444 55.444 56.068 -0.624 RESID 62 (K): CB 33.216 33.216 33.065 0.151 RESID 62 (K): H 8.625 8.625 8.193 0.432 RESID 63 (S): N 113.432 113.432 116.164 -2.732 RESID 63 (S): HA 4.609 4.609 4.231 0.378 RESID 63 (S): C 172.560 172.560 173.161 -0.601 RESID 63 (S): CA 57.715 57.715 59.368 -1.653 RESID 63 (S): CB 64.866 64.866 63.656 1.210 RESID 63 (S): H 7.389 7.389 8.035 -0.646 RESID 64 (H): N 122.580 122.580 118.957 3.623 RESID 64 (H): HA 5.833 5.833 5.147 0.686 RESID 64 (H): C 176.210 176.210 175.172 1.038 RESID 64 (H): CA 54.006 54.006 53.767 0.239 RESID 64 (H): CB 34.092 34.092 32.776 1.316 RESID 64 (H): H 7.762 7.762 7.717 0.045 RESID 65 (C): N 111.478 111.478 121.573 -10.095 RESID 65 (C): HA 4.342 4.342 4.455 -0.113 RESID 65 (C): C 175.881 175.881 174.814 1.067 RESID 65 (C): CA 57.980 57.980 58.474 -0.494 RESID 65 (C): CB 29.790 29.790 26.284 3.506 RESID 65 (C): H 7.946 7.946 8.409 -0.463 RESID 66 (G): N 120.340 120.340 113.265 7.075 RESID 66 (G): CA 48.880 48.880 46.086 2.794 RESID 66 (G): H 11.290 11.290 8.238 3.052 RESID 67 (P): HA 4.386 4.386 4.217 0.169 RESID 67 (P): C 179.860 179.860 178.268 1.592 RESID 67 (P): CA 65.388 65.388 65.783 -0.395 RESID 67 (P): CB 32.970 32.970 31.348 1.622 RESID 68 (V): N 116.564 116.564 116.519 0.045 RESID 68 (V): HA 3.494 3.494 3.569 -0.075 RESID 68 (V): C 176.350 176.350 177.418 -1.068 RESID 68 (V): CA 64.839 64.839 66.012 -1.173 RESID 68 (V): CB 31.396 31.396 31.149 0.247 RESID 68 (V): H 7.471 7.471 7.931 -0.460 RESID 69 (A): N 122.825 122.825 123.468 -0.643 RESID 69 (A): HA 3.085 3.085 3.283 -0.198 RESID 69 (A): C 179.280 179.280 179.171 0.109 RESID 69 (A): CA 55.209 55.209 55.055 0.154 RESID 69 (A): CB 18.141 18.141 18.162 -0.021 RESID 69 (A): H 7.880 7.880 7.859 0.021 RESID 70 (D): N 116.269 116.269 119.643 -3.374 RESID 70 (D): HA 4.314 4.314 4.254 0.060 RESID 70 (D): C 178.300 178.300 178.542 -0.242 RESID 70 (D): CA 57.530 57.530 58.336 -0.806 RESID 70 (D): CB 40.582 40.582 40.348 0.234 RESID 70 (D): H 8.316 8.316 7.986 0.330 RESID 71 (A): N 122.771 122.771 122.543 0.228 RESID 71 (A): HA 4.045 4.045 4.013 0.032 RESID 71 (A): C 180.700 180.700 179.722 0.978 RESID 71 (A): CA 55.062 55.062 55.089 -0.027 RESID 71 (A): CB 18.675 18.675 18.363 0.312 RESID 71 (A): H 7.156 7.156 7.951 -0.795 RESID 72 (L): N 119.021 119.021 118.038 0.983 RESID 72 (L): HA 3.824 3.824 3.899 -0.075 RESID 72 (L): C 179.560 179.560 179.558 0.002 RESID 72 (L): CA 58.351 58.351 57.588 0.763 RESID 72 (L): CB 40.437 40.437 41.381 -0.944 RESID 72 (L): H 8.250 8.250 8.128 0.122 RESID 73 (K): N 120.087 120.087 119.133 0.954 RESID 73 (K): HA 4.431 4.431 4.157 0.274 RESID 73 (K): C 181.310 181.310 179.700 1.610 RESID 73 (K): CA 59.307 59.307 58.945 0.362 RESID 73 (K): CB 32.404 32.404 31.899 0.505 RESID 73 (K): H 8.383 8.383 8.323 0.060 RESID 74 (Q): N 118.982 118.982 118.307 0.675 RESID 74 (Q): HA 4.074 4.074 4.153 -0.079 RESID 74 (Q): C 177.620 177.620 178.129 -0.509 RESID 74 (Q): CA 58.834 58.834 58.228 0.606 RESID 74 (Q): CB 28.505 28.505 28.938 -0.433 RESID 74 (Q): H 8.015 8.015 8.056 -0.041 RESID 75 (R): N 116.770 116.770 116.593 0.177 RESID 75 (R): HA 4.272 4.272 4.396 -0.124 RESID 75 (R): C 174.310 174.310 175.555 -1.245 RESID 75 (R): CA 55.950 55.950 55.639 0.311 RESID 75 (R): CB 31.780 31.780 30.544 1.236 RESID 75 (R): H 7.240 7.240 7.607 -0.367 RESID 76 (A): N 122.020 122.020 119.896 2.124 RESID 76 (A): HA 4.050 4.050 4.070 -0.020 RESID 76 (A): C 176.240 176.240 177.087 -0.847 RESID 76 (A): CA 53.170 53.170 52.991 0.179 RESID 76 (A): CB 16.650 16.650 16.971 -0.321 RESID 76 (A): H 8.065 8.065 7.593 0.472 RESID 77 (I): N 122.300 122.300 119.985 2.315 RESID 77 (I): HA 4.502 4.502 4.319 0.182 RESID 77 (I): CA 58.610 58.610 58.806 -0.196 RESID 77 (I): CB 40.000 40.000 39.173 0.827 RESID 77 (I): H 8.080 8.080 8.137 -0.057 RESID 78 (P): HA 4.454 4.454 4.513 -0.059 RESID 78 (P): C 174.680 174.680 175.441 -0.761 RESID 78 (P): CA 62.622 62.622 62.661 -0.039 RESID 78 (P): CB 32.772 32.772 32.271 0.501 RESID 79 (F): N 109.800 109.800 115.870 -6.070 RESID 79 (F): HA 5.656 5.656 5.637 0.019 RESID 79 (F): C 172.780 172.780 173.623 -0.843 RESID 79 (F): CA 55.612 55.612 55.852 -0.240 RESID 79 (F): CB 42.181 42.181 42.368 -0.187 RESID 79 (F): H 7.463 7.463 7.852 -0.389 RESID 80 (I): N 114.746 114.746 120.290 -5.544 RESID 80 (I): HA 4.545 4.545 4.576 -0.031 RESID 80 (I): C 174.750 174.750 175.090 -0.340 RESID 80 (I): CA 58.914 58.914 59.865 -0.951 RESID 80 (I): CB 43.079 43.079 42.317 0.762 RESID 80 (I): H 8.024 8.024 8.318 -0.294 RESID 81 (L): N 124.450 124.450 126.929 -2.479 RESID 81 (L): HA 5.470 5.470 5.200 0.270 RESID 81 (L): C 175.620 175.620 176.162 -0.542 RESID 81 (L): CA 53.345 53.345 53.160 0.185 RESID 81 (L): CB 43.304 43.304 40.135 3.169 RESID 81 (L): H 8.935 8.935 9.087 -0.152 RESID 82 (H): N 126.167 126.167 126.309 -0.142 RESID 82 (H): HA 5.880 5.880 5.606 0.274 RESID 82 (H): C 172.730 172.730 174.652 -1.922 RESID 82 (H): CA 52.947 52.947 54.123 -1.176 RESID 82 (H): CB 31.171 31.171 32.218 -1.047 RESID 82 (H): H 8.828 8.828 8.964 -0.136 RESID 83 (T): N 114.001 114.001 119.741 -5.740 RESID 83 (T): HA 5.305 5.305 4.405 0.900 RESID 83 (T): C 172.800 172.800 172.867 -0.067 RESID 83 (T): CA 58.807 58.807 62.003 -3.196 RESID 83 (T): CB 69.366 69.366 70.653 -1.287 RESID 83 (T): H 7.252 7.252 8.676 -1.424 RESID 84 (G): N 115.666 115.666 110.016 5.650 RESID 84 (G): C 173.764 173.764 174.507 -0.743 RESID 84 (G): CA 45.284 45.284 45.005 0.279 RESID 84 (G): H 8.483 8.483 8.824 -0.341 RESID 85 (D): N 123.490 123.490 121.159 2.331 RESID 85 (D): HA 4.982 4.982 4.856 0.126 RESID 85 (D): C 175.829 175.829 175.922 -0.093 RESID 85 (D): CA 53.420 53.420 54.059 -0.639 RESID 85 (D): CB 41.560 41.560 41.346 0.214 RESID 85 (D): H 8.510 8.510 7.933 0.577 RESID 86 (L): N 122.010 122.010 119.664 2.346 RESID 86 (L): HA 3.997 3.997 4.082 -0.085 RESID 86 (L): C 178.242 178.242 177.740 0.502 RESID 86 (L): CA 57.410 57.410 58.410 -1.000 RESID 86 (L): CB 42.000 42.000 42.065 -0.065 RESID 86 (L): H 8.210 8.210 8.164 0.046 RESID 87 (D): N 117.260 117.260 117.821 -0.561 RESID 87 (D): HA 4.535 4.535 4.471 0.064 RESID 87 (D): C 178.351 178.351 179.300 -0.949 RESID 87 (D): CA 56.010 56.010 57.217 -1.207 RESID 87 (D): CB 41.400 41.400 40.758 0.642 RESID 87 (D): H 8.290 8.290 8.327 -0.037 RESID 88 (R): N 120.750 120.750 120.652 0.098 RESID 88 (R): HA 4.015 4.015 4.068 -0.053 RESID 88 (R): C 177.300 177.300 177.153 0.147 RESID 88 (R): CA 58.340 58.340 58.070 0.270 RESID 88 (R): CB 30.460 30.460 30.332 0.128 RESID 88 (R): H 8.040 8.040 8.232 -0.192 RESID 89 (H): N 115.580 115.580 115.394 0.186 RESID 89 (H): HA 5.026 5.026 4.836 0.190 RESID 89 (H): C 175.670 175.670 175.141 0.529 RESID 89 (H): CA 55.300 55.300 55.199 0.101 RESID 89 (H): CB 29.890 29.890 30.465 -0.576 RESID 89 (H): H 7.900 7.900 8.093 -0.193 RESID 90 (G): N 108.320 108.320 108.578 -0.258 RESID 90 (G): C 175.880 175.880 175.411 0.469 RESID 90 (G): CA 48.310 48.310 47.253 1.057 RESID 90 (G): H 7.790 7.790 7.660 0.130 RESID 91 (E): N 120.490 120.490 121.084 -0.594 RESID 91 (E): HA 4.043 4.043 3.981 0.062 RESID 91 (E): C 178.410 178.410 178.640 -0.230 RESID 91 (E): CA 59.200 59.200 58.963 0.237 RESID 91 (E): CB 29.240 29.240 28.849 0.390 RESID 91 (E): H 8.580 8.580 8.263 0.317 RESID 92 (L): N 121.740 121.740 120.990 0.750 RESID 92 (L): HA 4.048 4.048 4.038 0.010 RESID 92 (L): C 178.630 178.630 178.432 0.198 RESID 92 (L): CA 57.690 57.690 57.905 -0.215 RESID 92 (L): CB 41.820 41.820 41.755 0.065 RESID 92 (L): H 7.690 7.690 7.846 -0.156 RESID 93 (L): N 117.310 117.310 119.155 -1.845 RESID 93 (L): HA 3.881 3.881 3.833 0.048 RESID 93 (L): C 174.967 174.967 179.129 -4.162 RESID 93 (L): CA 57.940 57.940 58.340 -0.400 RESID 93 (L): CB 40.640 40.640 41.242 -0.602 RESID 93 (L): H 8.160 8.160 8.538 -0.378 RESID 94 (R): N 117.940 117.940 118.420 -0.480 RESID 94 (R): HA 4.120 4.120 4.115 0.005 RESID 94 (R): C 177.870 177.870 178.329 -0.459 RESID 94 (R): CA 58.450 58.450 59.060 -0.610 RESID 94 (R): CB 30.370 30.370 30.197 0.173 RESID 94 (R): H 7.770 7.770 8.054 -0.284 RESID 95 (K): N 118.380 118.380 118.463 -0.083 RESID 95 (K): HA 4.160 4.160 4.140 0.020 RESID 95 (K): C 177.730 177.730 178.336 -0.606 RESID 95 (K): CA 57.600 57.600 58.754 -1.154 RESID 95 (K): CB 32.770 32.770 32.896 -0.126 RESID 95 (K): H 7.640 7.640 7.510 0.130 RESID 96 (I): N 120.160 120.160 117.186 2.974 RESID 96 (I): HA 3.781 3.781 3.959 -0.178 RESID 96 (I): C 175.840 175.840 176.476 -0.636 RESID 96 (I): CA 63.720 63.720 63.605 0.115 RESID 96 (I): CB 38.670 38.670 38.699 -0.029 RESID 96 (I): H 7.980 7.980 8.134 -0.154 RESID 97 (D): N 120.510 120.510 120.788 -0.278 RESID 97 (D): HA 4.380 4.380 4.283 0.097 RESID 97 (D): C 173.580 173.580 173.980 -0.400 RESID 97 (D): CA 54.300 54.300 55.189 -0.889 RESID 97 (D): CB 39.490 39.490 40.327 -0.837 RESID 97 (D): H 8.160 8.160 8.249 -0.089 RESID 98 (A): N 123.800 123.800 123.193 0.607 RESID 98 (A): HA 4.550 4.550 4.564 -0.014 RESID 98 (A): CA 49.860 49.860 50.828 -0.968 RESID 98 (A): CB 21.070 21.070 20.231 0.839 RESID 98 (A): H 7.680 7.680 8.006 -0.326 RESID 99 (P): HA 4.370 4.370 4.489 -0.119 RESID 99 (P): C 174.760 174.760 175.434 -0.674 RESID 99 (P): CA 62.950 62.950 63.499 -0.549 RESID 99 (P): CB 32.310 32.310 32.135 0.175 RESID 100 (V): N 120.490 120.490 122.242 -1.752 RESID 100 (V): HA 4.832 4.832 4.840 -0.008 RESID 100 (V): C 176.650 176.650 175.480 1.170 RESID 100 (V): CA 60.450 60.450 61.213 -0.763 RESID 100 (V): CB 34.830 34.830 34.294 0.536 RESID 100 (V): H 8.270 8.270 8.251 0.019 RESID 101 (M): N 127.420 127.420 126.897 0.523 RESID 101 (M): HA 4.705 4.705 4.755 -0.050 RESID 101 (M): C 174.490 174.490 174.971 -0.481 RESID 101 (M): CA 54.730 54.730 53.307 1.423 RESID 101 (M): CB 34.560 34.560 32.617 1.943 RESID 101 (M): H 9.240 9.240 9.064 0.176 RESID 102 (A): N 128.590 128.590 129.083 -0.493 RESID 102 (A): HA 4.608 4.608 5.081 -0.473 RESID 102 (A): C 177.935 177.935 176.856 1.079 RESID 102 (A): CA 51.930 51.930 51.338 0.592 RESID 102 (A): CB 19.040 19.040 20.141 -1.101 RESID 102 (A): H 8.760 8.760 8.543 0.217 RESID 103 (K): N 120.200 120.200 123.093 -2.893 RESID 103 (K): HA 4.284 4.284 4.898 -0.614 RESID 103 (K): CA 54.370 54.370 54.170 0.199 RESID 103 (K): CB 34.190 34.190 32.333 1.857 RESID 103 (K): H 7.300 7.300 8.063 -0.763 RESID 104 (P): HA 4.611 4.611 4.474 0.137 RESID 104 (P): C 174.980 174.980 175.484 -0.504 RESID 104 (P): CA 62.626 62.626 62.719 -0.093 RESID 104 (P): CB 33.867 33.867 32.216 1.651 RESID 105 (A): N 125.082 125.082 125.338 -0.256 RESID 105 (A): HA 4.576 4.576 4.443 0.133 RESID 105 (A): C 176.890 176.890 176.154 0.736 RESID 105 (A): CA 51.177 51.177 51.157 0.020 RESID 105 (A): CB 21.735 21.735 22.037 -0.302 RESID 105 (A): H 8.668 8.668 8.251 0.417 RESID 106 (D): N 122.306 122.306 123.708 -1.402 RESID 106 (D): HA 4.636 4.636 4.719 -0.083 RESID 106 (D): C 178.383 178.383 177.435 0.948 RESID 106 (D): CA 54.312 54.312 53.811 0.501 RESID 106 (D): CB 41.260 41.260 43.116 -1.856 RESID 106 (D): H 8.867 8.867 8.647 0.220 RESID 107 (T): N 119.540 119.540 117.490 2.050 RESID 107 (T): HA 3.573 3.573 3.990 -0.417 RESID 107 (T): C 176.393 176.393 176.459 -0.066 RESID 107 (T): CA 65.940 65.940 64.608 1.332 RESID 107 (T): CB 68.191 68.191 68.822 -0.631 RESID 107 (T): H 8.658 8.658 8.588 0.070 RESID 108 (S): N 117.095 117.095 116.524 0.571 RESID 108 (S): HA 4.140 4.140 4.078 0.062 RESID 108 (S): C 176.143 176.143 175.757 0.386 RESID 108 (S): CA 61.650 61.650 62.056 -0.406 RESID 108 (S): CB 62.450 62.450 62.560 -0.110 RESID 108 (S): H 8.480 8.480 8.770 -0.290 RESID 109 (D): N 122.520 122.520 123.864 -1.344 RESID 109 (D): HA 4.400 4.400 4.475 -0.075 RESID 109 (D): C 178.499 178.499 178.385 0.114 RESID 109 (D): CA 56.990 56.990 57.040 -0.050 RESID 109 (D): CB 40.560 40.560 40.456 0.104 RESID 109 (D): H 7.350 7.350 7.661 -0.311 RESID 110 (V): N 120.210 120.210 120.225 -0.015 RESID 110 (V): HA 3.262 3.262 3.542 -0.280 RESID 110 (V): C 176.535 176.535 177.677 -1.142 RESID 110 (V): CA 66.090 66.090 66.591 -0.501 RESID 110 (V): CB 31.400 31.400 31.137 0.263 RESID 110 (V): H 7.440 7.440 7.985 -0.545 RESID 111 (A): N 118.790 118.790 121.328 -2.538 RESID 111 (A): HA 3.264 3.264 2.524 0.740 RESID 111 (A): C 179.030 179.030 179.228 -0.198 RESID 111 (A): CA 54.590 54.590 54.670 -0.080 RESID 111 (A): CB 16.480 16.480 17.368 -0.888 RESID 111 (A): H 7.610 7.610 7.857 -0.247 RESID 112 (K): N 115.540 115.540 118.369 -2.829 RESID 112 (K): HA 3.750 3.750 3.855 -0.105 RESID 112 (K): C 179.470 179.470 179.198 0.272 RESID 112 (K): CA 60.020 60.020 59.720 0.300 RESID 112 (K): CB 32.680 32.680 32.264 0.416 RESID 112 (K): H 7.840 7.840 7.779 0.061 RESID 113 (R): N 118.590 118.590 118.159 0.431 RESID 113 (R): HA 4.021 4.021 4.058 -0.037 RESID 113 (R): C 179.120 179.120 178.798 0.322 RESID 113 (R): CA 58.180 58.180 58.276 -0.096 RESID 113 (R): CB 29.530 29.530 29.416 0.114 RESID 113 (R): H 7.860 7.860 8.088 -0.228 RESID 114 (A): N 120.520 120.520 121.837 -1.317 RESID 114 (A): HA 4.046 4.046 4.228 -0.182 RESID 114 (A): C 179.280 179.280 180.109 -0.829 RESID 114 (A): CA 55.070 55.070 54.797 0.273 RESID 114 (A): CB 17.920 17.920 18.794 -0.874 RESID 114 (A): H 8.190 8.190 7.723 0.467 RESID 115 (L): N 115.820 115.820 119.000 -3.180 RESID 115 (L): HA 4.225 4.225 4.037 0.189 RESID 115 (L): C 180.490 180.490 179.050 1.440 RESID 115 (L): CA 57.600 57.600 57.544 0.056 RESID 115 (L): CB 40.590 40.590 41.466 -0.876 RESID 115 (L): H 8.320 8.320 8.424 -0.104 RESID 116 (E): N 119.789 119.789 118.226 1.563 RESID 116 (E): HA 4.109 4.109 4.078 0.031 RESID 116 (E): C 178.790 178.790 177.534 1.256 RESID 116 (E): CA 58.625 58.625 58.955 -0.330 RESID 116 (E): CB 29.548 29.548 29.341 0.207 RESID 116 (E): H 7.904 7.904 8.180 -0.276 RESID 117 (M): N 116.426 116.426 113.469 2.957 RESID 117 (M): HA 4.245 4.245 4.397 -0.152 RESID 117 (M): C 176.890 176.890 176.848 0.042 RESID 117 (M): CA 57.638 57.638 56.361 1.278 RESID 117 (M): CB 33.467 33.467 32.936 0.531 RESID 117 (M): H 7.712 7.712 7.691 0.021 RESID 118 (C): N 113.993 113.993 118.609 -4.616 RESID 118 (C): HA 4.699 4.699 4.655 0.044 RESID 118 (C): C 174.750 174.750 175.195 -0.445 RESID 118 (C): CA 58.541 58.541 58.739 -0.197 RESID 118 (C): CB 28.552 28.552 31.210 -2.659 RESID 118 (C): H 7.428 7.428 7.910 -0.482 RESID 119 (G): N 109.823 109.823 109.589 0.234 RESID 119 (G): C 174.660 174.660 174.669 -0.009 RESID 119 (G): CA 45.709 45.709 46.123 -0.415 RESID 119 (G): H 8.056 8.056 8.576 -0.520 RESID 120 (G): N 108.821 108.821 117.058 -8.237 RESID 120 (G): C 173.790 173.790 173.846 -0.056 RESID 120 (G): CA 45.326 45.326 44.700 0.626 RESID 120 (G): H 8.301 8.301 7.992 0.309 RESID 121 (D): N 120.383 120.383 121.294 -0.911 RESID 121 (D): HA 4.591 4.591 4.331 0.260 RESID 121 (D): C 176.160 176.160 175.164 0.996 RESID 121 (D): CA 54.313 54.313 55.242 -0.929 RESID 121 (D): CB 41.079 41.079 41.352 -0.273 RESID 121 (D): H 8.438 8.438 8.174 0.264 RESID 122 (K): N 121.450 121.450 120.294 1.156 RESID 122 (K): HA 4.350 4.350 4.581 -0.231 RESID 122 (K): C 177.184 177.184 175.487 1.697 RESID 122 (K): CA 55.890 55.890 55.379 0.511 RESID 122 (K): CB 33.190 33.190 33.117 0.073 RESID 122 (K): H 8.258 8.258 8.271 -0.013 RESID 123 (E): N 123.560 123.560 126.345 -2.785 RESID 123 (E): HA 4.550 4.550 4.446 0.104 RESID 123 (E): CA 54.470 54.470 54.393 0.077 RESID 123 (E): CB 29.640 29.640 30.024 -0.384 RESID 123 (E): H 8.420 8.420 8.548 -0.128 RESID 124 (P): HA 4.384 4.384 4.517 -0.133 RESID 124 (P): C 175.770 175.770 176.142 -0.372 RESID 124 (P): CA 63.350 63.350 62.539 0.811 RESID 124 (P): CB 32.300 32.300 32.390 -0.090 N HA C CA CB H RESID 3 (M): -2.032 -0.276 0.101 0.847 -0.091 0.767 RESID 4 (G): 0.148 ----- -0.353 0.808 ----- 0.067 RESID 5 (M): -2.690 0.072 ----- -0.211 0.312 -0.116 RESID 6 (P): ----- -0.078 -1.053 0.922 -0.136 ----- RESID 7 (K): -0.522 0.526 0.130 -0.342 1.303 0.367 RESID 8 (V): -2.005 -0.299 0.511 -0.982 1.459 -0.169 RESID 9 (L): -2.476 0.305 -0.544 -0.192 1.017 -0.771 RESID 10 (V): -0.029 0.183 -1.089 -0.291 1.932 -0.231 RESID 11 (L): -0.720 0.105 -1.128 -0.521 3.104 -0.780 RESID 12 (E): 3.166 -0.281 -1.531 0.497 -0.682 -0.277 RESID 13 (D): -3.500 -0.013 -0.500 -0.113 -1.333 -0.080 RESID 14 (E): 5.658 0.226 ----- 0.310 0.261 1.532 RESID 15 (P): ----- 0.007 0.877 -0.297 0.655 ----- RESID 16 (L): -0.558 0.002 0.553 0.463 -0.092 0.860 RESID 17 (I): -1.725 0.223 0.403 -1.410 -1.035 -1.091 RESID 18 (A): -0.205 -0.286 -0.696 0.471 0.043 -0.643 RESID 19 (M): -3.274 -0.112 -1.078 -1.376 0.045 -0.195 RESID 20 (N): -1.097 -0.085 1.233 -0.504 -0.892 -0.180 RESID 21 (L): 0.223 -0.040 -0.869 -0.162 0.586 -0.233 RESID 22 (Q): 1.182 -0.028 -0.401 0.925 -1.692 0.253 RESID 23 (Y): -1.189 -0.069 -0.104 -1.714 -1.127 -0.234 RESID 24 (A): -1.528 0.069 1.818 0.201 0.047 -0.227 RESID 25 (F): -2.422 -0.157 0.833 0.735 0.569 -0.288 RESID 26 (E): 2.128 0.142 2.816 0.899 -0.399 0.455 RESID 27 (D): 2.955 -0.007 -0.044 0.302 -0.376 0.596 RESID 28 (E): -2.010 0.058 -0.733 -1.206 0.037 -0.566 RESID 29 (G): -0.686 ----- 0.437 0.456 ----- 0.098 RESID 30 (A): -0.114 -0.451 0.699 -0.299 -0.355 0.147 RESID 31 (E): 1.097 -0.085 0.611 0.978 -0.426 -0.038 RESID 32 (V): 0.233 -0.054 0.141 0.304 0.170 0.526 RESID 33 (V): 0.845 -0.147 -0.444 0.702 0.081 0.008 RESID 34 (V): -2.093 0.552 0.310 0.269 0.138 -0.037 RESID 35 (A): -1.125 -0.050 -1.166 -1.106 0.638 0.394 RESID 36 (A): -2.161 0.002 -0.078 -0.851 1.907 -0.008 RESID 37 (T): -4.149 0.179 -0.601 -2.713 0.886 -0.228 RESID 38 (C): -0.079 -0.465 -0.880 -0.404 -1.637 0.662 RESID 39 (E): -2.093 -0.103 0.320 0.800 -0.330 0.405 RESID 40 (Q): 0.226 0.006 -2.188 -0.297 0.430 -0.220 RESID 41 (A): -0.965 -0.231 -1.012 -0.055 1.514 0.513 RESID 42 (L): -1.313 0.019 0.972 0.509 -0.339 0.050 RESID 43 (K): 1.133 0.099 -0.259 0.185 0.287 -0.276 RESID 44 (S): -0.552 -0.080 -0.386 1.540 -0.072 0.185 RESID 45 (L): -2.452 0.081 -0.215 -0.870 0.595 -0.408 RESID 46 (A): -0.039 -0.020 -0.293 -0.238 -0.003 -0.007 RESID 47 (D): -3.657 0.024 -0.828 -0.705 0.539 -0.726 RESID 48 (N): 0.378 0.080 ----- 0.113 2.242 -0.627 RESID 49 (P): ----- -0.059 -0.598 -0.120 -1.142 ----- RESID 50 (I): -1.576 -0.022 -1.206 -2.332 1.737 -0.443 RESID 51 (D): -2.978 -0.007 -0.565 0.673 1.397 0.510 RESID 52 (V): -1.532 0.065 -1.930 -0.215 -2.033 0.022 RESID 53 (A): -1.696 0.369 -0.048 -0.242 2.862 -0.996 RESID 54 (V): 2.217 -0.237 -0.333 0.538 0.441 -0.241 RESID 55 (L): -3.887 0.257 0.741 -0.354 -0.326 0.011 RESID 56 (D): -0.608 0.183 -3.216 -1.241 1.022 -0.465 RESID 57 (V): -4.956 0.443 -0.490 1.021 1.178 -1.044 RESID 58 (N): -3.834 -0.073 -1.555 1.178 0.578 0.924 RESID 59 (L): 9.026 0.057 -1.163 -0.782 -0.970 0.453 RESID 60 (G): 3.271 ----- ----- -0.641 ----- 0.530 RESID 61 (P): ----- 0.081 0.078 0.000 -0.380 ----- RESID 62 (K): 0.588 0.132 0.053 -0.624 0.151 0.432 RESID 63 (S): -2.732 0.378 -0.601 -1.653 1.210 -0.646 RESID 64 (H): 3.623 0.686 1.038 0.239 1.316 0.045 RESID 65 (C): -10.095 -0.113 1.067 -0.494 3.506 -0.463 RESID 66 (G): 7.075 ----- ----- 2.794 ----- 3.052 RESID 67 (P): ----- 0.169 1.592 -0.395 1.622 ----- RESID 68 (V): 0.045 -0.075 -1.068 -1.173 0.247 -0.460 RESID 69 (A): -0.643 -0.198 0.109 0.154 -0.021 0.021 RESID 70 (D): -3.374 0.060 -0.242 -0.806 0.234 0.330 RESID 71 (A): 0.228 0.032 0.978 -0.027 0.312 -0.795 RESID 72 (L): 0.983 -0.075 0.002 0.763 -0.944 0.122 RESID 73 (K): 0.954 0.274 1.610 0.362 0.505 0.060 RESID 74 (Q): 0.675 -0.079 -0.509 0.606 -0.433 -0.041 RESID 75 (R): 0.177 -0.124 -1.245 0.311 1.236 -0.367 RESID 76 (A): 2.124 -0.020 -0.847 0.179 -0.321 0.472 RESID 77 (I): 2.315 0.182 ----- -0.196 0.827 -0.057 RESID 78 (P): ----- -0.059 -0.761 -0.039 0.501 ----- RESID 79 (F): -6.070 0.019 -0.843 -0.240 -0.187 -0.389 RESID 80 (I): -5.544 -0.031 -0.340 -0.951 0.762 -0.294 RESID 81 (L): -2.479 0.270 -0.542 0.185 3.169 -0.152 RESID 82 (H): -0.142 0.274 -1.922 -1.176 -1.047 -0.136 RESID 83 (T): -5.740 0.900 -0.067 -3.196 -1.287 -1.424 RESID 84 (G): 5.650 ----- -0.743 0.279 ----- -0.341 RESID 85 (D): 2.331 0.126 -0.093 -0.639 0.214 0.577 RESID 86 (L): 2.346 -0.085 0.502 -1.000 -0.065 0.046 RESID 87 (D): -0.561 0.064 -0.949 -1.207 0.642 -0.037 RESID 88 (R): 0.098 -0.053 0.147 0.270 0.128 -0.192 RESID 89 (H): 0.186 0.190 0.529 0.101 -0.576 -0.193 RESID 90 (G): -0.258 ----- 0.469 1.057 ----- 0.130 RESID 91 (E): -0.594 0.062 -0.230 0.237 0.390 0.317 RESID 92 (L): 0.750 0.010 0.198 -0.215 0.065 -0.156 RESID 93 (L): -1.845 0.048 -4.162 -0.400 -0.602 -0.378 RESID 94 (R): -0.480 0.005 -0.459 -0.610 0.173 -0.284 RESID 95 (K): -0.083 0.020 -0.606 -1.154 -0.126 0.130 RESID 96 (I): 2.974 -0.178 -0.636 0.115 -0.029 -0.154 RESID 97 (D): -0.278 0.097 -0.400 -0.889 -0.837 -0.089 RESID 98 (A): 0.607 -0.014 ----- -0.968 0.839 -0.326 RESID 99 (P): ----- -0.119 -0.674 -0.549 0.175 ----- RESID 100 (V): -1.752 -0.008 1.170 -0.763 0.536 0.019 RESID 101 (M): 0.523 -0.050 -0.481 1.423 1.943 0.176 RESID 102 (A): -0.493 -0.473 1.079 0.592 -1.101 0.217 RESID 103 (K): -2.893 -0.614 ----- 0.199 1.857 -0.763 RESID 104 (P): ----- 0.137 -0.504 -0.093 1.651 ----- RESID 105 (A): -0.256 0.133 0.736 0.020 -0.302 0.417 RESID 106 (D): -1.402 -0.083 0.948 0.501 -1.856 0.220 RESID 107 (T): 2.050 -0.417 -0.066 1.332 -0.631 0.070 RESID 108 (S): 0.571 0.062 0.386 -0.406 -0.110 -0.290 RESID 109 (D): -1.344 -0.075 0.114 -0.050 0.104 -0.311 RESID 110 (V): -0.015 -0.280 -1.142 -0.501 0.263 -0.545 RESID 111 (A): -2.538 0.740 -0.198 -0.080 -0.888 -0.247 RESID 112 (K): -2.829 -0.105 0.272 0.300 0.416 0.061 RESID 113 (R): 0.431 -0.037 0.322 -0.096 0.114 -0.228 RESID 114 (A): -1.317 -0.182 -0.829 0.273 -0.874 0.467 RESID 115 (L): -3.180 0.189 1.440 0.056 -0.876 -0.104 RESID 116 (E): 1.563 0.031 1.256 -0.330 0.207 -0.276 RESID 117 (M): 2.957 -0.152 0.042 1.278 0.531 0.021 RESID 118 (C): -4.616 0.044 -0.445 -0.197 -2.659 -0.482 RESID 119 (G): 0.234 ----- -0.009 -0.415 ----- -0.520 RESID 120 (G): -8.237 ----- -0.056 0.626 ----- 0.309 RESID 121 (D): -0.911 0.260 0.996 -0.929 -0.273 0.264 RESID 122 (K): 1.156 -0.231 1.697 0.511 0.073 -0.013 RESID 123 (E): -2.785 0.104 ----- 0.077 -0.384 -0.128 RESID 124 (P): ----- -0.133 -0.372 0.811 -0.090 ----- DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 114 Average Difference: 0.626 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 131 Average Difference: -0.023 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 114 Average Difference: 0.166 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 123 Average Difference: 0.099 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 115 Average Difference: -0.212 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 114 Average Difference: 0.044 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 126.080 -2.657 RESID 2 (A): HA 4.357 4.357 4.630 -0.273 RESID 2 (A): C 177.811 177.811 177.587 0.224 RESID 2 (A): CA 52.652 52.652 51.675 0.977 RESID 2 (A): CB 19.488 19.488 19.559 -0.071 RESID 2 (A): H 7.983 7.983 8.247 -0.264 RESID 3 (M): N 119.390 119.390 122.597 -3.207 RESID 3 (M): HA 4.482 4.482 4.446 0.036 RESID 3 (M): C 176.569 176.569 176.926 -0.357 RESID 3 (M): CA 55.570 55.570 55.237 0.333 RESID 3 (M): CB 32.900 32.900 33.066 -0.167 RESID 3 (M): H 8.570 8.570 8.614 -0.044 RESID 4 (G): N 110.130 110.130 113.406 -3.276 RESID 4 (G): C 173.630 173.630 173.884 -0.254 RESID 4 (G): CA 45.270 45.270 44.444 0.826 RESID 4 (G): H 8.370 8.370 8.654 -0.284 RESID 5 (M): N 121.570 121.570 124.070 -2.500 RESID 5 (M): HA 4.780 4.780 5.027 -0.247 RESID 5 (M): CA 53.630 53.630 53.474 0.156 RESID 5 (M): CB 33.140 33.140 32.701 0.439 RESID 5 (M): H 8.210 8.210 7.770 0.440 RESID 6 (P): HA 4.505 4.505 4.635 -0.130 RESID 6 (P): C 174.520 174.520 175.621 -1.101 RESID 6 (P): CA 62.980 62.980 62.530 0.450 RESID 6 (P): CB 32.400 32.400 32.560 -0.160 RESID 7 (K): N 123.443 123.443 125.039 -1.596 RESID 7 (K): HA 5.000 5.000 4.531 0.469 RESID 7 (K): C 175.920 175.920 175.813 0.107 RESID 7 (K): CA 54.911 54.911 55.397 -0.486 RESID 7 (K): CB 33.635 33.635 32.408 1.227 RESID 7 (K): H 9.675 9.675 9.172 0.503 RESID 8 (V): N 125.859 125.859 127.266 -1.407 RESID 8 (V): HA 4.723 4.723 4.921 -0.198 RESID 8 (V): C 174.630 174.630 174.152 0.478 RESID 8 (V): CA 59.726 59.726 60.407 -0.681 RESID 8 (V): CB 34.991 34.991 32.945 2.046 RESID 8 (V): H 8.851 8.851 9.065 -0.214 RESID 9 (L): N 127.114 127.114 130.197 -3.083 RESID 9 (L): HA 5.190 5.190 4.845 0.345 RESID 9 (L): C 174.090 174.090 174.618 -0.528 RESID 9 (L): CA 53.090 53.090 53.083 0.007 RESID 9 (L): CB 45.007 45.007 43.820 1.187 RESID 9 (L): H 7.881 7.881 8.739 -0.858 RESID 10 (V): N 128.024 128.024 128.420 -0.396 RESID 10 (V): HA 4.647 4.647 4.392 0.255 RESID 10 (V): C 172.900 172.900 174.164 -1.264 RESID 10 (V): CA 61.206 61.206 62.413 -1.207 RESID 10 (V): CB 34.541 34.541 32.895 1.647 RESID 10 (V): H 8.952 8.952 9.217 -0.265 RESID 11 (L): N 128.979 128.979 129.908 -0.929 RESID 11 (L): HA 5.504 5.504 5.427 0.077 RESID 11 (L): C 174.450 174.450 175.354 -0.904 RESID 11 (L): CA 52.328 52.328 53.030 -0.702 RESID 11 (L): CB 45.000 45.000 41.660 3.340 RESID 11 (L): H 8.433 8.433 9.241 -0.808 RESID 12 (E): N 128.158 128.158 124.760 3.398 RESID 12 (E): HA 4.294 4.294 4.546 -0.252 RESID 12 (E): C 173.120 173.120 174.510 -1.390 RESID 12 (E): CA 56.964 56.964 56.177 0.787 RESID 12 (E): CB 32.201 32.201 33.005 -0.804 RESID 12 (E): H 8.532 8.532 8.478 0.054 RESID 13 (D): N 123.077 123.077 126.237 -3.160 RESID 13 (D): HA 4.659 4.659 4.595 0.064 RESID 13 (D): C 176.090 176.090 176.873 -0.783 RESID 13 (D): CA 55.140 55.140 54.982 0.158 RESID 13 (D): CB 40.524 40.524 41.669 -1.145 RESID 13 (D): H 8.803 8.803 8.813 -0.010 RESID 14 (E): N 126.685 126.685 120.541 6.144 RESID 14 (E): HA 4.809 4.809 4.626 0.183 RESID 14 (E): CA 54.574 54.574 54.156 0.418 RESID 14 (E): CB 29.310 29.310 29.749 -0.439 RESID 14 (E): H 10.077 10.077 8.338 1.739 RESID 15 (P): HA 4.273 4.273 4.248 0.025 RESID 15 (P): C 179.110 179.110 178.460 0.650 RESID 15 (P): CA 65.472 65.472 65.619 -0.147 RESID 15 (P): CB 32.462 32.462 31.863 0.599 RESID 16 (L): N 118.358 118.358 119.450 -1.092 RESID 16 (L): HA 4.131 4.131 4.136 -0.005 RESID 16 (L): C 179.260 179.260 178.536 0.724 RESID 16 (L): CA 58.306 58.306 57.901 0.405 RESID 16 (L): CB 41.731 41.731 41.732 -0.001 RESID 16 (L): H 8.851 8.851 8.117 0.734 RESID 17 (I): N 117.680 117.680 119.131 -1.451 RESID 17 (I): HA 3.832 3.832 3.610 0.222 RESID 17 (I): C 178.230 178.230 178.049 0.181 RESID 17 (I): CA 63.344 63.344 65.152 -1.808 RESID 17 (I): CB 36.564 36.564 37.300 -0.736 RESID 17 (I): H 6.886 6.886 7.417 -0.531 RESID 18 (A): N 122.321 122.321 123.213 -0.892 RESID 18 (A): HA 3.720 3.720 3.934 -0.214 RESID 18 (A): C 178.900 178.900 179.328 -0.428 RESID 18 (A): CA 55.890 55.890 55.415 0.475 RESID 18 (A): CB 18.165 18.165 18.257 -0.092 RESID 18 (A): H 7.988 7.988 8.634 -0.646 RESID 19 (M): N 115.807 115.807 118.104 -2.297 RESID 19 (M): HA 3.999 3.999 4.025 -0.026 RESID 19 (M): C 177.180 177.180 178.302 -1.122 RESID 19 (M): CA 58.144 58.144 59.361 -1.217 RESID 19 (M): CB 32.852 32.852 32.729 0.123 RESID 19 (M): H 8.204 8.204 8.673 -0.469 RESID 20 (N): N 117.843 117.843 118.909 -1.066 RESID 20 (N): HA 4.545 4.545 4.681 -0.136 RESID 20 (N): C 179.590 179.590 178.646 0.944 RESID 20 (N): CA 56.222 56.222 56.391 -0.169 RESID 20 (N): CB 38.005 38.005 38.386 -0.381 RESID 20 (N): H 7.839 7.839 8.302 -0.463 RESID 21 (L): N 121.749 121.749 122.345 -0.596 RESID 21 (L): HA 4.055 4.055 4.077 -0.022 RESID 21 (L): C 177.750 177.750 178.471 -0.721 RESID 21 (L): CA 58.268 58.268 58.471 -0.203 RESID 21 (L): CB 42.605 42.605 41.906 0.699 RESID 21 (L): H 8.601 8.601 8.784 -0.183 RESID 22 (Q): N 120.991 120.991 119.756 1.235 RESID 22 (Q): HA 3.935 3.935 3.993 -0.058 RESID 22 (Q): C 178.070 178.070 178.529 -0.459 RESID 22 (Q): CA 60.463 60.463 59.527 0.936 RESID 22 (Q): CB 26.902 26.902 28.628 -1.726 RESID 22 (Q): H 8.749 8.749 8.292 0.457 RESID 23 (Y): N 117.446 117.446 118.589 -1.143 RESID 23 (Y): HA 4.517 4.517 4.469 0.048 RESID 23 (Y): C 178.210 178.210 178.302 -0.092 RESID 23 (Y): CA 59.425 59.425 60.926 -1.501 RESID 23 (Y): CB 36.975 36.975 38.041 -1.066 RESID 23 (Y): H 8.450 8.450 8.716 -0.266 RESID 24 (A): N 121.627 121.627 123.288 -1.661 RESID 24 (A): HA 4.100 4.100 4.045 0.055 RESID 24 (A): C 180.910 180.910 179.142 1.768 RESID 24 (A): CA 55.060 55.060 54.853 0.207 RESID 24 (A): CB 18.070 18.070 18.057 0.013 RESID 24 (A): H 7.765 7.765 7.865 -0.100 RESID 25 (F): N 115.589 115.589 117.955 -2.366 RESID 25 (F): HA 3.940 3.940 4.127 -0.187 RESID 25 (F): C 179.090 179.090 178.432 0.658 RESID 25 (F): CA 63.453 63.453 62.482 0.971 RESID 25 (F): CB 39.484 39.484 38.919 0.565 RESID 25 (F): H 8.348 8.348 8.594 -0.246 RESID 26 (E): N 121.198 121.198 119.402 1.796 RESID 26 (E): HA 4.429 4.429 4.345 0.084 RESID 26 (E): C 181.680 181.680 179.481 2.199 RESID 26 (E): CA 59.737 59.737 58.806 0.931 RESID 26 (E): CB 28.925 28.925 29.384 -0.459 RESID 26 (E): H 8.822 8.822 8.628 0.194 RESID 27 (D): N 121.846 121.846 120.094 1.752 RESID 27 (D): HA 4.468 4.468 4.491 -0.023 RESID 27 (D): C 177.880 177.880 177.646 0.234 RESID 27 (D): CA 56.996 56.996 56.666 0.330 RESID 27 (D): CB 40.640 40.640 40.995 -0.355 RESID 27 (D): H 8.424 8.424 7.847 0.577 RESID 28 (E): N 115.759 115.759 116.758 -0.999 RESID 28 (E): HA 4.331 4.331 4.446 -0.115 RESID 28 (E): C 176.460 176.460 176.842 -0.382 RESID 28 (E): CA 55.395 55.395 55.704 -0.309 RESID 28 (E): CB 30.264 30.264 29.799 0.465 RESID 28 (E): H 7.170 7.170 7.588 -0.418 RESID 29 (G): N 106.899 106.899 107.776 -0.877 RESID 29 (G): C 173.160 173.160 172.970 0.190 RESID 29 (G): CA 45.589 45.589 45.491 0.098 RESID 29 (G): H 7.889 7.889 7.950 -0.061 RESID 30 (A): N 121.007 121.007 120.947 0.060 RESID 30 (A): HA 4.680 4.680 5.116 -0.436 RESID 30 (A): C 175.880 175.880 175.326 0.554 RESID 30 (A): CA 50.666 50.666 50.673 -0.007 RESID 30 (A): CB 21.882 21.882 22.328 -0.446 RESID 30 (A): H 7.743 7.743 7.597 0.146 RESID 31 (E): N 120.065 120.065 119.075 0.990 RESID 31 (E): HA 4.664 4.664 4.724 -0.060 RESID 31 (E): C 175.430 175.430 174.942 0.488 RESID 31 (E): CA 55.136 55.136 54.125 1.011 RESID 31 (E): CB 32.126 32.126 32.155 -0.029 RESID 31 (E): H 8.595 8.595 8.455 0.140 RESID 32 (V): N 123.414 123.414 123.443 -0.029 RESID 32 (V): HA 4.787 4.787 4.816 -0.029 RESID 32 (V): C 175.290 175.290 175.629 -0.339 RESID 32 (V): CA 60.802 60.802 60.176 0.626 RESID 32 (V): CB 34.991 34.991 34.524 0.467 RESID 32 (V): H 8.872 8.872 8.373 0.499 RESID 33 (V): N 128.158 128.158 126.478 1.680 RESID 33 (V): HA 4.226 4.226 4.378 -0.152 RESID 33 (V): C 173.830 173.830 174.670 -0.840 RESID 33 (V): CA 60.990 60.990 60.871 0.119 RESID 33 (V): CB 33.736 33.736 34.161 -0.425 RESID 33 (V): H 9.042 9.042 9.049 -0.007 RESID 34 (V): N 126.239 126.239 127.491 -1.252 RESID 34 (V): HA 4.751 4.751 4.208 0.543 RESID 34 (V): C 175.100 175.100 175.051 0.049 RESID 34 (V): CA 61.389 61.389 61.875 -0.486 RESID 34 (V): CB 33.193 33.193 32.155 1.038 RESID 34 (V): H 8.522 8.522 8.578 -0.056 RESID 35 (A): N 129.955 129.955 130.150 -0.195 RESID 35 (A): HA 4.682 4.682 4.764 -0.082 RESID 35 (A): C 174.380 174.380 175.603 -1.223 RESID 35 (A): CA 50.154 50.154 50.678 -0.524 RESID 35 (A): CB 22.922 22.922 22.439 0.483 RESID 35 (A): H 9.388 9.388 8.926 0.462 RESID 36 (A): N 121.011 121.011 124.988 -3.977 RESID 36 (A): HA 4.632 4.632 4.682 -0.050 RESID 36 (A): C 176.490 176.490 177.060 -0.570 RESID 36 (A): CA 51.778 51.778 52.427 -0.649 RESID 36 (A): CB 21.506 21.506 20.292 1.214 RESID 36 (A): H 8.539 8.539 8.914 -0.375 RESID 37 (T): N 102.880 102.880 109.156 -6.276 RESID 37 (T): HA 4.620 4.620 4.602 0.018 RESID 37 (T): C 174.710 174.710 176.012 -1.302 RESID 37 (T): CA 57.520 57.520 59.806 -2.286 RESID 37 (T): CB 72.972 72.972 71.535 1.437 RESID 37 (T): H 7.019 7.019 7.835 -0.816 RESID 38 (C): N 120.553 120.553 119.334 1.219 RESID 38 (C): HA 3.677 3.677 4.164 -0.487 RESID 38 (C): C 176.020 176.020 176.913 -0.893 RESID 38 (C): CA 63.179 63.179 62.310 0.869 RESID 38 (C): CB 26.317 26.317 27.460 -1.143 RESID 38 (C): H 9.398 9.398 8.782 0.616 RESID 39 (E): N 118.521 118.521 121.636 -3.115 RESID 39 (E): HA 3.829 3.829 3.934 -0.105 RESID 39 (E): C 179.470 179.470 179.076 0.394 RESID 39 (E): CA 60.594 60.594 59.981 0.613 RESID 39 (E): CB 28.963 28.963 29.247 -0.284 RESID 39 (E): H 8.960 8.960 8.531 0.429 RESID 40 (Q): N 118.602 118.602 118.589 0.013 RESID 40 (Q): HA 4.021 4.021 3.981 0.040 RESID 40 (Q): C 176.211 176.211 178.391 -2.180 RESID 40 (Q): CA 58.306 58.306 58.728 -0.422 RESID 40 (Q): CB 28.925 28.925 28.479 0.446 RESID 40 (Q): H 7.855 7.855 8.260 -0.405 RESID 41 (A): N 122.395 122.395 123.095 -0.700 RESID 41 (A): HA 3.735 3.735 3.948 -0.213 RESID 41 (A): C 178.440 178.440 179.590 -1.150 RESID 41 (A): CA 55.178 55.178 55.236 -0.058 RESID 41 (A): CB 19.872 19.872 18.414 1.458 RESID 41 (A): H 8.009 8.009 7.491 0.518 RESID 42 (L): N 116.832 116.832 117.950 -1.118 RESID 42 (L): HA 3.875 3.875 3.856 0.019 RESID 42 (L): C 180.080 180.080 179.213 0.867 RESID 42 (L): CA 58.011 58.011 57.559 0.452 RESID 42 (L): CB 40.961 40.961 41.270 -0.309 RESID 42 (L): H 8.497 8.497 8.553 -0.056 RESID 43 (K): N 121.087 121.087 120.044 1.043 RESID 43 (K): HA 4.065 4.065 3.985 0.080 RESID 43 (K): C 178.500 178.500 178.922 -0.422 RESID 43 (K): CA 59.256 59.256 58.907 0.349 RESID 43 (K): CB 32.295 32.295 31.941 0.354 RESID 43 (K): H 7.593 7.593 8.067 -0.474 RESID 44 (S): N 115.150 115.150 115.525 -0.375 RESID 44 (S): HA 4.130 4.130 4.223 -0.093 RESID 44 (S): C 176.430 176.430 176.873 -0.443 RESID 44 (S): CA 62.900 62.900 61.360 1.540 RESID 44 (S): CB 62.900 62.900 63.017 -0.117 RESID 44 (S): H 8.100 8.100 8.026 0.074 RESID 45 (L): N 120.050 120.050 122.492 -2.442 RESID 45 (L): HA 4.121 4.121 4.101 0.020 RESID 45 (L): C 177.260 177.260 177.471 -0.211 RESID 45 (L): CA 56.770 56.770 57.218 -0.448 RESID 45 (L): CB 42.389 42.389 41.772 0.617 RESID 45 (L): H 8.050 8.050 8.341 -0.291 RESID 46 (A): N 119.940 119.940 119.815 0.125 RESID 46 (A): HA 4.093 4.093 4.116 -0.023 RESID 46 (A): C 179.310 179.310 178.578 0.732 RESID 46 (A): CA 54.126 54.126 54.082 0.044 RESID 46 (A): CB 18.412 18.412 18.830 -0.418 RESID 46 (A): H 7.360 7.360 7.446 -0.086 RESID 47 (D): N 115.277 115.277 118.540 -3.263 RESID 47 (D): HA 4.610 4.610 4.536 0.074 RESID 47 (D): C 175.930 175.930 176.877 -0.947 RESID 47 (D): CA 55.087 55.087 55.235 -0.148 RESID 47 (D): CB 42.364 42.364 41.705 0.659 RESID 47 (D): H 7.583 7.583 8.129 -0.546 RESID 48 (N): N 116.977 116.977 116.774 0.203 RESID 48 (N): HA 5.219 5.219 5.134 0.085 RESID 48 (N): CA 51.096 51.096 51.094 0.002 RESID 48 (N): CB 42.381 42.381 39.912 2.469 RESID 48 (N): H 7.727 7.727 8.312 -0.585 RESID 49 (P): HA 4.551 4.551 4.626 -0.075 RESID 49 (P): C 174.890 174.890 175.439 -0.549 RESID 49 (P): CA 62.093 62.093 62.175 -0.082 RESID 49 (P): CB 29.940 29.940 30.846 -0.905 RESID 50 (I): N 122.280 122.280 123.463 -1.183 RESID 50 (I): HA 3.908 3.908 3.905 0.003 RESID 50 (I): C 174.840 174.840 175.919 -1.079 RESID 50 (I): CA 58.580 58.580 61.008 -2.429 RESID 50 (I): CB 38.850 38.850 36.899 1.951 RESID 50 (I): H 7.420 7.420 7.750 -0.330 RESID 51 (D): N 123.770 123.770 126.687 -2.917 RESID 51 (D): HA 4.749 4.749 4.608 0.141 RESID 51 (D): C 175.114 175.114 175.674 -0.560 RESID 51 (D): CA 56.930 56.930 55.995 0.935 RESID 51 (D): CB 44.360 44.360 43.120 1.240 RESID 51 (D): H 9.310 9.310 8.661 0.649 RESID 52 (V): N 114.454 114.454 115.967 -1.513 RESID 52 (V): HA 4.874 4.874 5.070 -0.196 RESID 52 (V): C 171.129 171.129 172.994 -1.865 RESID 52 (V): CA 59.850 59.850 59.918 -0.068 RESID 52 (V): CB 32.980 32.980 35.095 -2.115 RESID 52 (V): H 7.580 7.580 7.549 0.031 RESID 53 (A): N 124.620 124.620 126.042 -1.422 RESID 53 (A): HA 5.665 5.665 5.354 0.311 RESID 53 (A): C 175.100 175.100 175.222 -0.122 RESID 53 (A): CA 49.810 49.810 50.183 -0.373 RESID 53 (A): CB 25.750 25.750 22.883 2.867 RESID 53 (A): H 7.780 7.780 8.395 -0.615 RESID 54 (V): N 118.950 118.950 115.950 3.000 RESID 54 (V): HA 4.647 4.647 5.200 -0.553 RESID 54 (V): C 174.020 174.020 174.338 -0.318 RESID 54 (V): CA 61.580 61.580 60.752 0.828 RESID 54 (V): CB 34.320 34.320 33.944 0.376 RESID 54 (V): H 8.730 8.730 8.916 -0.186 RESID 55 (L): N 124.820 124.820 128.492 -3.672 RESID 55 (L): HA 4.953 4.953 4.674 0.279 RESID 55 (L): C 176.110 176.110 175.432 0.678 RESID 55 (L): CA 53.540 53.540 54.080 -0.540 RESID 55 (L): CB 42.690 42.690 43.535 -0.845 RESID 55 (L): H 9.240 9.240 9.301 -0.061 RESID 56 (D): N 124.220 124.220 124.973 -0.753 RESID 56 (D): HA 5.629 5.629 4.796 0.833 RESID 56 (D): C 174.460 174.460 176.922 -2.462 RESID 56 (D): CA 52.930 52.930 53.143 -0.213 RESID 56 (D): CB 43.400 43.400 41.661 1.738 RESID 56 (D): H 8.360 8.360 8.754 -0.394 RESID 57 (V): N 119.581 119.581 124.239 -4.658 RESID 57 (V): HA 4.239 4.239 3.860 0.379 RESID 57 (V): C 175.480 175.480 175.089 0.391 RESID 57 (V): CA 64.564 64.564 63.573 0.991 RESID 57 (V): CB 32.520 32.520 31.407 1.113 RESID 57 (V): H 7.022 7.022 8.189 -1.167 RESID 58 (N): N 114.490 114.490 116.390 -1.900 RESID 58 (N): HA 4.693 4.693 4.896 -0.203 RESID 58 (N): C 173.400 173.400 175.995 -2.595 RESID 58 (N): CA 53.570 53.570 51.766 1.804 RESID 58 (N): CB 38.820 38.820 37.849 0.971 RESID 58 (N): H 8.600 8.600 7.919 0.681 RESID 59 (L): N 130.670 130.670 120.183 10.487 RESID 59 (L): HA 4.647 4.647 4.208 0.439 RESID 59 (L): C 175.340 175.340 177.755 -2.415 RESID 59 (L): CA 53.550 53.550 56.377 -2.827 RESID 59 (L): CB 41.430 41.430 42.269 -0.839 RESID 59 (L): H 8.260 8.260 7.797 0.463 RESID 60 (G): N 109.030 109.030 103.701 5.329 RESID 60 (G): CA 44.610 44.610 45.292 -0.682 RESID 60 (G): H 7.860 7.860 7.739 0.121 RESID 61 (P): HA 4.385 4.385 4.255 0.130 RESID 61 (P): C 177.960 177.960 177.499 0.461 RESID 61 (P): CA 64.888 64.888 65.129 -0.241 RESID 61 (P): CB 32.070 32.070 32.432 -0.362 RESID 62 (K): N 115.984 115.984 113.897 2.087 RESID 62 (K): HA 4.524 4.524 4.390 0.134 RESID 62 (K): C 175.810 175.810 175.425 0.385 RESID 62 (K): CA 55.444 55.444 56.240 -0.796 RESID 62 (K): CB 33.216 33.216 33.301 -0.085 RESID 62 (K): H 8.625 8.625 7.816 0.809 RESID 63 (S): N 113.432 113.432 116.676 -3.244 RESID 63 (S): HA 4.609 4.609 4.237 0.372 RESID 63 (S): C 172.560 172.560 172.997 -0.437 RESID 63 (S): CA 57.715 57.715 58.930 -1.215 RESID 63 (S): CB 64.866 64.866 63.219 1.647 RESID 63 (S): H 7.389 7.389 7.818 -0.429 RESID 64 (H): N 122.580 122.580 118.133 4.447 RESID 64 (H): HA 5.833 5.833 4.844 0.989 RESID 64 (H): C 176.210 176.210 175.375 0.835 RESID 64 (H): CA 54.006 54.006 54.282 -0.276 RESID 64 (H): CB 34.092 34.092 32.677 1.415 RESID 64 (H): H 7.762 7.762 7.774 -0.012 RESID 65 (C): N 111.478 111.478 121.953 -10.475 RESID 65 (C): HA 4.342 4.342 4.380 -0.038 RESID 65 (C): C 175.881 175.881 175.463 0.418 RESID 65 (C): CA 57.980 57.980 59.815 -1.835 RESID 65 (C): CB 29.790 29.790 25.459 4.331 RESID 65 (C): H 7.946 7.946 8.748 -0.802 RESID 66 (G): N 120.340 120.340 112.883 7.457 RESID 66 (G): CA 48.880 48.880 46.384 2.496 RESID 66 (G): H 11.290 11.290 8.429 2.861 RESID 67 (P): HA 4.386 4.386 4.259 0.127 RESID 67 (P): C 179.860 179.860 178.355 1.505 RESID 67 (P): CA 65.388 65.388 65.046 0.341 RESID 67 (P): CB 32.970 32.970 31.535 1.435 RESID 68 (V): N 116.564 116.564 116.558 0.006 RESID 68 (V): HA 3.494 3.494 3.593 -0.099 RESID 68 (V): C 176.350 176.350 177.493 -1.143 RESID 68 (V): CA 64.839 64.839 66.398 -1.559 RESID 68 (V): CB 31.396 31.396 31.137 0.259 RESID 68 (V): H 7.471 7.471 8.062 -0.591 RESID 69 (A): N 122.825 122.825 123.160 -0.335 RESID 69 (A): HA 3.085 3.085 3.313 -0.228 RESID 69 (A): C 179.280 179.280 179.261 0.019 RESID 69 (A): CA 55.209 55.209 55.293 -0.084 RESID 69 (A): CB 18.141 18.141 18.032 0.109 RESID 69 (A): H 7.880 7.880 7.460 0.420 RESID 70 (D): N 116.269 116.269 118.960 -2.691 RESID 70 (D): HA 4.314 4.314 4.284 0.030 RESID 70 (D): C 178.300 178.300 178.495 -0.195 RESID 70 (D): CA 57.530 57.530 57.764 -0.235 RESID 70 (D): CB 40.582 40.582 40.533 0.049 RESID 70 (D): H 8.316 8.316 8.032 0.284 RESID 71 (A): N 122.771 122.771 122.744 0.027 RESID 71 (A): HA 4.045 4.045 4.041 0.004 RESID 71 (A): C 180.700 180.700 180.180 0.520 RESID 71 (A): CA 55.062 55.062 54.984 0.078 RESID 71 (A): CB 18.675 18.675 18.348 0.327 RESID 71 (A): H 7.156 7.156 7.985 -0.829 RESID 72 (L): N 119.021 119.021 118.443 0.578 RESID 72 (L): HA 3.824 3.824 3.785 0.039 RESID 72 (L): C 179.560 179.560 179.109 0.451 RESID 72 (L): CA 58.351 58.351 57.611 0.741 RESID 72 (L): CB 40.437 40.437 41.214 -0.777 RESID 72 (L): H 8.250 8.250 8.238 0.012 RESID 73 (K): N 120.087 120.087 119.465 0.622 RESID 73 (K): HA 4.431 4.431 4.170 0.262 RESID 73 (K): C 181.310 181.310 180.173 1.137 RESID 73 (K): CA 59.307 59.307 58.983 0.324 RESID 73 (K): CB 32.404 32.404 31.718 0.686 RESID 73 (K): H 8.383 8.383 8.288 0.095 RESID 74 (Q): N 118.982 118.982 119.454 -0.472 RESID 74 (Q): HA 4.074 4.074 4.115 -0.041 RESID 74 (Q): C 177.620 177.620 177.830 -0.210 RESID 74 (Q): CA 58.834 58.834 58.566 0.267 RESID 74 (Q): CB 28.505 28.505 28.734 -0.229 RESID 74 (Q): H 8.015 8.015 8.309 -0.294 RESID 75 (R): N 116.770 116.770 115.991 0.779 RESID 75 (R): HA 4.272 4.272 4.405 -0.133 RESID 75 (R): C 174.310 174.310 175.126 -0.816 RESID 75 (R): CA 55.950 55.950 55.428 0.522 RESID 75 (R): CB 31.780 31.780 30.414 1.366 RESID 75 (R): H 7.240 7.240 7.493 -0.253 RESID 76 (A): N 122.020 122.020 120.659 1.361 RESID 76 (A): HA 4.050 4.050 4.062 -0.012 RESID 76 (A): C 176.240 176.240 177.276 -1.036 RESID 76 (A): CA 53.170 53.170 52.931 0.239 RESID 76 (A): CB 16.650 16.650 17.230 -0.580 RESID 76 (A): H 8.065 8.065 7.491 0.574 RESID 77 (I): N 122.300 122.300 120.019 2.281 RESID 77 (I): HA 4.502 4.502 4.313 0.189 RESID 77 (I): CA 58.610 58.610 58.813 -0.203 RESID 77 (I): CB 40.000 40.000 39.148 0.852 RESID 77 (I): H 8.080 8.080 8.171 -0.091 RESID 78 (P): HA 4.454 4.454 4.594 -0.140 RESID 78 (P): C 174.680 174.680 175.432 -0.752 RESID 78 (P): CA 62.622 62.622 62.797 -0.175 RESID 78 (P): CB 32.772 32.772 32.213 0.559 RESID 79 (F): N 109.800 109.800 116.370 -6.570 RESID 79 (F): HA 5.656 5.656 5.451 0.205 RESID 79 (F): C 172.780 172.780 173.461 -0.681 RESID 79 (F): CA 55.612 55.612 55.822 -0.210 RESID 79 (F): CB 42.181 42.181 42.186 -0.005 RESID 79 (F): H 7.463 7.463 7.971 -0.508 RESID 80 (I): N 114.746 114.746 120.118 -5.372 RESID 80 (I): HA 4.545 4.545 4.524 0.021 RESID 80 (I): C 174.750 174.750 175.046 -0.296 RESID 80 (I): CA 58.914 58.914 59.764 -0.850 RESID 80 (I): CB 43.079 43.079 42.450 0.629 RESID 80 (I): H 8.024 8.024 8.606 -0.582 RESID 81 (L): N 124.450 124.450 126.571 -2.121 RESID 81 (L): HA 5.470 5.470 5.005 0.465 RESID 81 (L): C 175.620 175.620 176.166 -0.546 RESID 81 (L): CA 53.345 53.345 53.424 -0.079 RESID 81 (L): CB 43.304 43.304 39.945 3.359 RESID 81 (L): H 8.935 8.935 9.147 -0.212 RESID 82 (H): N 126.167 126.167 126.557 -0.390 RESID 82 (H): HA 5.880 5.880 5.191 0.689 RESID 82 (H): C 172.730 172.730 174.619 -1.889 RESID 82 (H): CA 52.947 52.947 53.714 -0.767 RESID 82 (H): CB 31.171 31.171 29.798 1.373 RESID 82 (H): H 8.828 8.828 8.586 0.242 RESID 83 (T): N 114.001 114.001 118.146 -4.145 RESID 83 (T): HA 5.305 5.305 5.114 0.191 RESID 83 (T): C 172.800 172.800 174.606 -1.806 RESID 83 (T): CA 58.807 58.807 59.976 -1.169 RESID 83 (T): CB 69.366 69.366 71.426 -2.060 RESID 83 (T): H 7.252 7.252 7.545 -0.293 RESID 84 (G): N 115.666 115.666 109.594 6.072 RESID 84 (G): C 173.764 173.764 173.527 0.237 RESID 84 (G): CA 45.284 45.284 44.750 0.534 RESID 84 (G): H 8.483 8.483 8.758 -0.275 RESID 85 (D): N 123.490 123.490 119.447 4.043 RESID 85 (D): HA 4.982 4.982 4.874 0.108 RESID 85 (D): C 175.829 175.829 175.281 0.548 RESID 85 (D): CA 53.420 53.420 53.295 0.125 RESID 85 (D): CB 41.560 41.560 43.077 -1.517 RESID 85 (D): H 8.510 8.510 7.844 0.666 RESID 86 (L): N 122.010 122.010 122.879 -0.869 RESID 86 (L): HA 3.997 3.997 4.475 -0.478 RESID 86 (L): C 178.242 178.242 177.315 0.927 RESID 86 (L): CA 57.410 57.410 56.597 0.813 RESID 86 (L): CB 42.000 42.000 42.638 -0.638 RESID 86 (L): H 8.210 8.210 8.452 -0.242 RESID 87 (D): N 117.260 117.260 119.682 -2.422 RESID 87 (D): HA 4.535 4.535 4.574 -0.039 RESID 87 (D): C 178.351 178.351 179.152 -0.801 RESID 87 (D): CA 56.010 56.010 56.891 -0.881 RESID 87 (D): CB 41.400 41.400 40.874 0.526 RESID 87 (D): H 8.290 8.290 8.226 0.064 RESID 88 (R): N 120.750 120.750 119.975 0.775 RESID 88 (R): HA 4.015 4.015 4.068 -0.053 RESID 88 (R): C 177.300 177.300 177.540 -0.240 RESID 88 (R): CA 58.340 58.340 58.354 -0.014 RESID 88 (R): CB 30.460 30.460 29.808 0.652 RESID 88 (R): H 8.040 8.040 8.375 -0.335 RESID 89 (H): N 115.580 115.580 116.261 -0.681 RESID 89 (H): HA 5.026 5.026 4.823 0.203 RESID 89 (H): C 175.670 175.670 175.753 -0.083 RESID 89 (H): CA 55.300 55.300 55.248 0.052 RESID 89 (H): CB 29.890 29.890 29.836 0.054 RESID 89 (H): H 7.900 7.900 8.022 -0.122 RESID 90 (G): N 108.320 108.320 108.843 -0.523 RESID 90 (G): C 175.880 175.880 175.451 0.429 RESID 90 (G): CA 48.310 48.310 47.103 1.207 RESID 90 (G): H 7.790 7.790 8.091 -0.301 RESID 91 (E): N 120.490 120.490 121.518 -1.028 RESID 91 (E): HA 4.043 4.043 4.086 -0.043 RESID 91 (E): C 178.410 178.410 178.338 0.072 RESID 91 (E): CA 59.200 59.200 59.009 0.191 RESID 91 (E): CB 29.240 29.240 29.222 0.018 RESID 91 (E): H 8.580 8.580 8.265 0.315 RESID 92 (L): N 121.740 121.740 121.074 0.666 RESID 92 (L): HA 4.048 4.048 4.076 -0.028 RESID 92 (L): C 178.630 178.630 178.771 -0.141 RESID 92 (L): CA 57.690 57.690 57.653 0.037 RESID 92 (L): CB 41.820 41.820 41.720 0.100 RESID 92 (L): H 7.690 7.690 7.949 -0.259 RESID 93 (L): N 117.310 117.310 118.949 -1.639 RESID 93 (L): HA 3.881 3.881 3.788 0.093 RESID 93 (L): C 174.967 174.967 178.837 -3.870 RESID 93 (L): CA 57.940 57.940 58.424 -0.484 RESID 93 (L): CB 40.640 40.640 41.156 -0.516 RESID 93 (L): H 8.160 8.160 8.736 -0.576 RESID 94 (R): N 117.940 117.940 118.182 -0.242 RESID 94 (R): HA 4.120 4.120 4.178 -0.058 RESID 94 (R): C 177.870 177.870 178.039 -0.169 RESID 94 (R): CA 58.450 58.450 58.578 -0.128 RESID 94 (R): CB 30.370 30.370 29.818 0.552 RESID 94 (R): H 7.770 7.770 8.018 -0.248 RESID 95 (K): N 118.380 118.380 118.473 -0.093 RESID 95 (K): HA 4.160 4.160 4.127 0.033 RESID 95 (K): C 177.730 177.730 178.024 -0.294 RESID 95 (K): CA 57.600 57.600 58.851 -1.251 RESID 95 (K): CB 32.770 32.770 32.787 -0.017 RESID 95 (K): H 7.640 7.640 7.593 0.047 RESID 96 (I): N 120.160 120.160 116.338 3.822 RESID 96 (I): HA 3.781 3.781 3.999 -0.218 RESID 96 (I): C 175.840 175.840 176.232 -0.392 RESID 96 (I): CA 63.720 63.720 63.236 0.484 RESID 96 (I): CB 38.670 38.670 39.022 -0.352 RESID 96 (I): H 7.980 7.980 7.798 0.182 RESID 97 (D): N 120.510 120.510 121.220 -0.710 RESID 97 (D): HA 4.380 4.380 4.285 0.095 RESID 97 (D): C 173.580 173.580 173.816 -0.236 RESID 97 (D): CA 54.300 54.300 55.353 -1.053 RESID 97 (D): CB 39.490 39.490 40.164 -0.674 RESID 97 (D): H 8.160 8.160 8.390 -0.230 RESID 98 (A): N 123.800 123.800 122.855 0.945 RESID 98 (A): HA 4.550 4.550 4.534 0.016 RESID 98 (A): CA 49.860 49.860 50.578 -0.718 RESID 98 (A): CB 21.070 21.070 20.289 0.781 RESID 98 (A): H 7.680 7.680 7.931 -0.251 RESID 99 (P): HA 4.370 4.370 4.474 -0.104 RESID 99 (P): C 174.760 174.760 175.454 -0.694 RESID 99 (P): CA 62.950 62.950 63.406 -0.455 RESID 99 (P): CB 32.310 32.310 32.142 0.168 RESID 100 (V): N 120.490 120.490 121.256 -0.766 RESID 100 (V): HA 4.832 4.832 4.781 0.051 RESID 100 (V): C 176.650 176.650 175.489 1.161 RESID 100 (V): CA 60.450 60.450 61.185 -0.735 RESID 100 (V): CB 34.830 34.830 34.674 0.156 RESID 100 (V): H 8.270 8.270 8.174 0.096 RESID 101 (M): N 127.420 127.420 126.014 1.406 RESID 101 (M): HA 4.705 4.705 4.753 -0.048 RESID 101 (M): C 174.490 174.490 174.891 -0.401 RESID 101 (M): CA 54.730 54.730 53.168 1.562 RESID 101 (M): CB 34.560 34.560 32.974 1.586 RESID 101 (M): H 9.240 9.240 9.167 0.073 RESID 102 (A): N 128.590 128.590 128.697 -0.107 RESID 102 (A): HA 4.608 4.608 4.684 -0.076 RESID 102 (A): C 177.935 177.935 176.742 1.193 RESID 102 (A): CA 51.930 51.930 51.775 0.155 RESID 102 (A): CB 19.040 19.040 20.023 -0.983 RESID 102 (A): H 8.760 8.760 8.548 0.212 RESID 103 (K): N 120.200 120.200 124.057 -3.857 RESID 103 (K): HA 4.284 4.284 4.820 -0.536 RESID 103 (K): CA 54.370 54.370 54.214 0.156 RESID 103 (K): CB 34.190 34.190 32.471 1.719 RESID 103 (K): H 7.300 7.300 7.905 -0.605 RESID 104 (P): HA 4.611 4.611 4.543 0.068 RESID 104 (P): C 174.980 174.980 175.784 -0.804 RESID 104 (P): CA 62.626 62.626 62.880 -0.254 RESID 104 (P): CB 33.867 33.867 32.009 1.858 RESID 105 (A): N 125.082 125.082 126.357 -1.275 RESID 105 (A): HA 4.576 4.576 4.520 0.056 RESID 105 (A): C 176.890 176.890 176.145 0.745 RESID 105 (A): CA 51.177 51.177 51.063 0.113 RESID 105 (A): CB 21.735 21.735 21.243 0.492 RESID 105 (A): H 8.668 8.668 8.364 0.303 RESID 106 (D): N 122.306 122.306 124.324 -2.018 RESID 106 (D): HA 4.636 4.636 4.653 -0.017 RESID 106 (D): C 178.383 178.383 177.534 0.849 RESID 106 (D): CA 54.312 54.312 54.141 0.171 RESID 106 (D): CB 41.260 41.260 42.649 -1.389 RESID 106 (D): H 8.867 8.867 8.554 0.313 RESID 107 (T): N 119.540 119.540 116.948 2.592 RESID 107 (T): HA 3.573 3.573 4.024 -0.451 RESID 107 (T): C 176.393 176.393 176.199 0.194 RESID 107 (T): CA 65.940 65.940 64.430 1.510 RESID 107 (T): CB 68.191 68.191 68.851 -0.660 RESID 107 (T): H 8.658 8.658 8.538 0.120 RESID 108 (S): N 117.095 117.095 117.595 -0.500 RESID 108 (S): HA 4.140 4.140 4.021 0.119 RESID 108 (S): C 176.143 176.143 176.286 -0.143 RESID 108 (S): CA 61.650 61.650 62.207 -0.557 RESID 108 (S): CB 62.450 62.450 62.521 -0.071 RESID 108 (S): H 8.480 8.480 8.051 0.429 RESID 109 (D): N 122.520 122.520 123.590 -1.070 RESID 109 (D): HA 4.400 4.400 4.426 -0.026 RESID 109 (D): C 178.499 178.499 178.443 0.056 RESID 109 (D): CA 56.990 56.990 57.853 -0.863 RESID 109 (D): CB 40.560 40.560 40.597 -0.037 RESID 109 (D): H 7.350 7.350 7.714 -0.364 RESID 110 (V): N 120.210 120.210 119.977 0.233 RESID 110 (V): HA 3.262 3.262 3.506 -0.244 RESID 110 (V): C 176.535 176.535 177.604 -1.069 RESID 110 (V): CA 66.090 66.090 66.506 -0.416 RESID 110 (V): CB 31.400 31.400 31.261 0.140 RESID 110 (V): H 7.440 7.440 7.387 0.053 RESID 111 (A): N 118.790 118.790 121.559 -2.769 RESID 111 (A): HA 3.264 3.264 3.000 0.264 RESID 111 (A): C 179.030 179.030 179.360 -0.330 RESID 111 (A): CA 54.590 54.590 54.861 -0.271 RESID 111 (A): CB 16.480 16.480 17.447 -0.967 RESID 111 (A): H 7.610 7.610 8.075 -0.465 RESID 112 (K): N 115.540 115.540 118.110 -2.570 RESID 112 (K): HA 3.750 3.750 3.940 -0.190 RESID 112 (K): C 179.470 179.470 179.239 0.231 RESID 112 (K): CA 60.020 60.020 59.612 0.408 RESID 112 (K): CB 32.680 32.680 32.278 0.403 RESID 112 (K): H 7.840 7.840 7.939 -0.099 RESID 113 (R): N 118.590 118.590 117.528 1.062 RESID 113 (R): HA 4.021 4.021 4.370 -0.349 RESID 113 (R): C 179.120 179.120 178.680 0.440 RESID 113 (R): CA 58.180 58.180 57.702 0.478 RESID 113 (R): CB 29.530 29.530 29.600 -0.070 RESID 113 (R): H 7.860 7.860 7.944 -0.084 RESID 114 (A): N 120.520 120.520 122.482 -1.962 RESID 114 (A): HA 4.046 4.046 4.290 -0.244 RESID 114 (A): C 179.280 179.280 179.471 -0.191 RESID 114 (A): CA 55.070 55.070 54.806 0.264 RESID 114 (A): CB 17.920 17.920 19.024 -1.104 RESID 114 (A): H 8.190 8.190 7.595 0.595 RESID 115 (L): N 115.820 115.820 118.833 -3.013 RESID 115 (L): HA 4.225 4.225 4.051 0.174 RESID 115 (L): C 180.490 180.490 178.906 1.584 RESID 115 (L): CA 57.600 57.600 57.516 0.084 RESID 115 (L): CB 40.590 40.590 41.806 -1.216 RESID 115 (L): H 8.320 8.320 8.661 -0.341 RESID 116 (E): N 119.789 119.789 119.712 0.077 RESID 116 (E): HA 4.109 4.109 3.994 0.115 RESID 116 (E): C 178.790 178.790 178.551 0.239 RESID 116 (E): CA 58.625 58.625 59.150 -0.525 RESID 116 (E): CB 29.548 29.548 28.937 0.611 RESID 116 (E): H 7.904 7.904 8.473 -0.569 RESID 117 (M): N 116.426 116.426 117.012 -0.586 RESID 117 (M): HA 4.245 4.245 4.306 -0.061 RESID 117 (M): C 176.890 176.890 177.311 -0.421 RESID 117 (M): CA 57.638 57.638 57.834 -0.196 RESID 117 (M): CB 33.467 33.467 32.910 0.557 RESID 117 (M): H 7.712 7.712 7.617 0.095 RESID 118 (C): N 113.993 113.993 117.000 -3.007 RESID 118 (C): HA 4.699 4.699 4.294 0.405 RESID 118 (C): C 174.750 174.750 176.963 -2.213 RESID 118 (C): CA 58.541 58.541 60.513 -1.972 RESID 118 (C): CB 28.552 28.552 28.787 -0.235 RESID 118 (C): H 7.428 7.428 7.593 -0.165 RESID 119 (G): N 109.823 109.823 107.092 2.731 RESID 119 (G): C 174.660 174.660 174.409 0.251 RESID 119 (G): CA 45.709 45.709 45.127 0.582 RESID 119 (G): H 8.056 8.056 8.142 -0.086 RESID 120 (G): N 108.821 108.821 109.884 -1.063 RESID 120 (G): C 173.790 173.790 172.638 1.152 RESID 120 (G): CA 45.326 45.326 44.484 0.841 RESID 120 (G): H 8.301 8.301 7.260 1.041 RESID 121 (D): N 120.383 120.383 122.444 -2.061 RESID 121 (D): HA 4.591 4.591 4.708 -0.117 RESID 121 (D): C 176.160 176.160 175.791 0.369 RESID 121 (D): CA 54.313 54.313 54.617 -0.304 RESID 121 (D): CB 41.079 41.079 41.299 -0.220 RESID 121 (D): H 8.438 8.438 8.222 0.216 RESID 122 (K): N 121.450 121.450 122.968 -1.518 RESID 122 (K): HA 4.350 4.350 4.644 -0.294 RESID 122 (K): C 177.184 177.184 175.127 2.057 RESID 122 (K): CA 55.890 55.890 55.416 0.474 RESID 122 (K): CB 33.190 33.190 33.652 -0.462 RESID 122 (K): H 8.258 8.258 8.385 -0.127 RESID 123 (E): N 123.560 123.560 121.315 2.245 RESID 123 (E): HA 4.550 4.550 4.490 0.060 RESID 123 (E): CA 54.470 54.470 54.659 -0.189 RESID 123 (E): CB 29.640 29.640 29.360 0.280 RESID 123 (E): H 8.420 8.420 8.670 -0.250 RESID 124 (P): HA 4.384 4.384 4.317 0.067 RESID 124 (P): C 175.770 175.770 175.694 0.076 RESID 124 (P): CA 63.350 63.350 63.665 -0.315 RESID 124 (P): CB 32.300 32.300 32.323 -0.023 N HA C CA CB H RESID 3 (M): -3.207 0.036 -0.357 0.333 -0.167 -0.044 RESID 4 (G): -3.276 ----- -0.254 0.826 ----- -0.284 RESID 5 (M): -2.500 -0.247 ----- 0.156 0.439 0.440 RESID 6 (P): ----- -0.130 -1.101 0.450 -0.160 ----- RESID 7 (K): -1.596 0.469 0.107 -0.486 1.227 0.503 RESID 8 (V): -1.407 -0.198 0.478 -0.681 2.046 -0.214 RESID 9 (L): -3.083 0.345 -0.528 0.007 1.187 -0.858 RESID 10 (V): -0.396 0.255 -1.264 -1.207 1.647 -0.265 RESID 11 (L): -0.929 0.077 -0.904 -0.702 3.340 -0.808 RESID 12 (E): 3.398 -0.252 -1.390 0.787 -0.804 0.054 RESID 13 (D): -3.160 0.064 -0.783 0.158 -1.145 -0.010 RESID 14 (E): 6.144 0.183 ----- 0.418 -0.439 1.739 RESID 15 (P): ----- 0.025 0.650 -0.147 0.599 ----- RESID 16 (L): -1.092 -0.005 0.724 0.405 -0.001 0.734 RESID 17 (I): -1.451 0.222 0.181 -1.808 -0.736 -0.531 RESID 18 (A): -0.892 -0.214 -0.428 0.475 -0.092 -0.646 RESID 19 (M): -2.297 -0.026 -1.122 -1.217 0.123 -0.469 RESID 20 (N): -1.066 -0.136 0.944 -0.169 -0.381 -0.463 RESID 21 (L): -0.596 -0.022 -0.721 -0.203 0.699 -0.183 RESID 22 (Q): 1.235 -0.058 -0.459 0.936 -1.726 0.457 RESID 23 (Y): -1.143 0.048 -0.092 -1.501 -1.066 -0.266 RESID 24 (A): -1.661 0.055 1.768 0.207 0.013 -0.100 RESID 25 (F): -2.366 -0.187 0.658 0.971 0.565 -0.246 RESID 26 (E): 1.796 0.084 2.199 0.931 -0.459 0.194 RESID 27 (D): 1.752 -0.023 0.234 0.330 -0.355 0.577 RESID 28 (E): -0.999 -0.115 -0.382 -0.309 0.465 -0.418 RESID 29 (G): -0.877 ----- 0.190 0.098 ----- -0.061 RESID 30 (A): 0.060 -0.436 0.554 -0.007 -0.446 0.146 RESID 31 (E): 0.990 -0.060 0.488 1.011 -0.029 0.140 RESID 32 (V): -0.029 -0.029 -0.339 0.626 0.467 0.499 RESID 33 (V): 1.680 -0.152 -0.840 0.119 -0.425 -0.007 RESID 34 (V): -1.252 0.543 0.049 -0.486 1.038 -0.056 RESID 35 (A): -0.195 -0.082 -1.223 -0.524 0.483 0.462 RESID 36 (A): -3.977 -0.050 -0.570 -0.649 1.214 -0.375 RESID 37 (T): -6.276 0.018 -1.302 -2.286 1.437 -0.816 RESID 38 (C): 1.219 -0.487 -0.893 0.869 -1.143 0.616 RESID 39 (E): -3.115 -0.105 0.394 0.613 -0.284 0.429 RESID 40 (Q): 0.013 0.040 -2.180 -0.422 0.446 -0.405 RESID 41 (A): -0.700 -0.213 -1.150 -0.058 1.458 0.518 RESID 42 (L): -1.118 0.019 0.867 0.452 -0.309 -0.056 RESID 43 (K): 1.043 0.080 -0.422 0.349 0.354 -0.474 RESID 44 (S): -0.375 -0.093 -0.443 1.540 -0.117 0.074 RESID 45 (L): -2.442 0.020 -0.211 -0.448 0.617 -0.291 RESID 46 (A): 0.125 -0.023 0.732 0.044 -0.418 -0.086 RESID 47 (D): -3.263 0.074 -0.947 -0.148 0.659 -0.546 RESID 48 (N): 0.203 0.085 ----- 0.002 2.469 -0.585 RESID 49 (P): ----- -0.075 -0.549 -0.082 -0.905 ----- RESID 50 (I): -1.183 0.003 -1.079 -2.429 1.951 -0.330 RESID 51 (D): -2.917 0.141 -0.560 0.935 1.240 0.649 RESID 52 (V): -1.513 -0.196 -1.865 -0.068 -2.115 0.031 RESID 53 (A): -1.422 0.311 -0.122 -0.373 2.867 -0.615 RESID 54 (V): 3.000 -0.553 -0.318 0.828 0.376 -0.186 RESID 55 (L): -3.672 0.279 0.678 -0.540 -0.845 -0.061 RESID 56 (D): -0.753 0.833 -2.462 -0.213 1.738 -0.394 RESID 57 (V): -4.658 0.379 0.391 0.991 1.113 -1.167 RESID 58 (N): -1.900 -0.203 -2.595 1.804 0.971 0.681 RESID 59 (L): 10.487 0.439 -2.415 -2.827 -0.839 0.463 RESID 60 (G): 5.329 ----- ----- -0.682 ----- 0.121 RESID 61 (P): ----- 0.130 0.461 -0.241 -0.362 ----- RESID 62 (K): 2.087 0.134 0.385 -0.796 -0.085 0.809 RESID 63 (S): -3.244 0.372 -0.437 -1.215 1.647 -0.429 RESID 64 (H): 4.447 0.989 0.835 -0.276 1.415 -0.012 RESID 65 (C): -10.475 -0.038 0.418 -1.835 4.331 -0.802 RESID 66 (G): 7.457 ----- ----- 2.496 ----- 2.861 RESID 67 (P): ----- 0.127 1.505 0.341 1.435 ----- RESID 68 (V): 0.006 -0.099 -1.143 -1.559 0.259 -0.591 RESID 69 (A): -0.335 -0.228 0.019 -0.084 0.109 0.420 RESID 70 (D): -2.691 0.030 -0.195 -0.235 0.049 0.284 RESID 71 (A): 0.027 0.004 0.520 0.078 0.327 -0.829 RESID 72 (L): 0.578 0.039 0.451 0.741 -0.777 0.012 RESID 73 (K): 0.622 0.262 1.137 0.324 0.686 0.095 RESID 74 (Q): -0.472 -0.041 -0.210 0.267 -0.229 -0.294 RESID 75 (R): 0.779 -0.133 -0.816 0.522 1.366 -0.253 RESID 76 (A): 1.361 -0.012 -1.036 0.239 -0.580 0.574 RESID 77 (I): 2.281 0.189 ----- -0.203 0.852 -0.091 RESID 78 (P): ----- -0.140 -0.752 -0.175 0.559 ----- RESID 79 (F): -6.570 0.205 -0.681 -0.210 -0.005 -0.508 RESID 80 (I): -5.372 0.021 -0.296 -0.850 0.629 -0.582 RESID 81 (L): -2.121 0.465 -0.546 -0.079 3.359 -0.212 RESID 82 (H): -0.390 0.689 -1.889 -0.767 1.373 0.242 RESID 83 (T): -4.145 0.191 -1.806 -1.169 -2.060 -0.293 RESID 84 (G): 6.072 ----- 0.237 0.534 ----- -0.275 RESID 85 (D): 4.043 0.108 0.548 0.125 -1.517 0.666 RESID 86 (L): -0.869 -0.478 0.927 0.813 -0.638 -0.242 RESID 87 (D): -2.422 -0.039 -0.801 -0.881 0.526 0.064 RESID 88 (R): 0.775 -0.053 -0.240 -0.014 0.652 -0.335 RESID 89 (H): -0.681 0.203 -0.083 0.052 0.054 -0.122 RESID 90 (G): -0.523 ----- 0.429 1.207 ----- -0.301 RESID 91 (E): -1.028 -0.043 0.072 0.191 0.018 0.315 RESID 92 (L): 0.666 -0.028 -0.141 0.037 0.100 -0.259 RESID 93 (L): -1.639 0.093 -3.870 -0.484 -0.516 -0.576 RESID 94 (R): -0.242 -0.058 -0.169 -0.128 0.552 -0.248 RESID 95 (K): -0.093 0.033 -0.294 -1.251 -0.017 0.047 RESID 96 (I): 3.822 -0.218 -0.392 0.484 -0.352 0.182 RESID 97 (D): -0.710 0.095 -0.236 -1.053 -0.674 -0.230 RESID 98 (A): 0.945 0.016 ----- -0.718 0.781 -0.251 RESID 99 (P): ----- -0.104 -0.694 -0.455 0.168 ----- RESID 100 (V): -0.766 0.051 1.161 -0.735 0.156 0.096 RESID 101 (M): 1.406 -0.048 -0.401 1.562 1.586 0.073 RESID 102 (A): -0.107 -0.076 1.193 0.155 -0.983 0.212 RESID 103 (K): -3.857 -0.536 ----- 0.156 1.719 -0.605 RESID 104 (P): ----- 0.068 -0.804 -0.254 1.858 ----- RESID 105 (A): -1.275 0.056 0.745 0.113 0.492 0.303 RESID 106 (D): -2.018 -0.017 0.849 0.171 -1.389 0.313 RESID 107 (T): 2.592 -0.451 0.194 1.510 -0.660 0.120 RESID 108 (S): -0.500 0.119 -0.143 -0.557 -0.071 0.429 RESID 109 (D): -1.070 -0.026 0.056 -0.863 -0.037 -0.364 RESID 110 (V): 0.233 -0.244 -1.069 -0.416 0.140 0.053 RESID 111 (A): -2.769 0.264 -0.330 -0.271 -0.967 -0.465 RESID 112 (K): -2.570 -0.190 0.231 0.408 0.403 -0.099 RESID 113 (R): 1.062 -0.349 0.440 0.478 -0.070 -0.084 RESID 114 (A): -1.962 -0.244 -0.191 0.264 -1.104 0.595 RESID 115 (L): -3.013 0.174 1.584 0.084 -1.216 -0.341 RESID 116 (E): 0.077 0.115 0.239 -0.525 0.611 -0.569 RESID 117 (M): -0.586 -0.061 -0.421 -0.196 0.557 0.095 RESID 118 (C): -3.007 0.405 -2.213 -1.972 -0.235 -0.165 RESID 119 (G): 2.731 ----- 0.251 0.582 ----- -0.086 RESID 120 (G): -1.063 ----- 1.152 0.841 ----- 1.041 RESID 121 (D): -2.061 -0.117 0.369 -0.304 -0.220 0.216 RESID 122 (K): -1.518 -0.294 2.057 0.474 -0.462 -0.127 RESID 123 (E): 2.245 0.060 ----- -0.189 0.280 -0.250 RESID 124 (P): ----- 0.067 0.076 -0.315 -0.023 ----- DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 114 Average Difference: 0.568 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 131 Average Difference: -0.013 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 114 Average Difference: 0.206 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 123 Average Difference: 0.065 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 115 Average Difference: -0.275 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 114 Average Difference: 0.034 +/- 0.524 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 121.947 1.476 RESID 2 (A): HA 4.357 4.357 4.194 0.163 RESID 2 (A): C 177.811 177.811 176.722 1.089 RESID 2 (A): CA 52.652 52.652 52.524 0.128 RESID 2 (A): CB 19.488 19.488 18.330 1.158 RESID 2 (A): H 7.983 7.983 8.085 -0.102 RESID 3 (M): N 119.390 119.390 118.193 1.197 RESID 3 (M): HA 4.482 4.482 4.714 -0.232 RESID 3 (M): C 176.569 176.569 176.447 0.122 RESID 3 (M): CA 55.570 55.570 55.148 0.422 RESID 3 (M): CB 32.900 32.900 32.827 0.073 RESID 3 (M): H 8.570 8.570 7.949 0.621 RESID 4 (G): N 110.130 110.130 114.711 -4.581 RESID 4 (G): C 173.630 173.630 173.795 -0.165 RESID 4 (G): CA 45.270 45.270 44.546 0.724 RESID 4 (G): H 8.370 8.370 8.672 -0.302 RESID 5 (M): N 121.570 121.570 123.346 -1.776 RESID 5 (M): HA 4.780 4.780 4.711 0.069 RESID 5 (M): CA 53.630 53.630 52.750 0.880 RESID 5 (M): CB 33.140 33.140 32.476 0.664 RESID 5 (M): H 8.210 8.210 8.140 0.070 RESID 6 (P): HA 4.505 4.505 4.543 -0.038 RESID 6 (P): C 174.520 174.520 175.767 -1.247 RESID 6 (P): CA 62.980 62.980 62.310 0.669 RESID 6 (P): CB 32.400 32.400 32.618 -0.218 RESID 7 (K): N 123.443 123.443 125.700 -2.257 RESID 7 (K): HA 5.000 5.000 4.827 0.173 RESID 7 (K): C 175.920 175.920 176.187 -0.267 RESID 7 (K): CA 54.911 54.911 55.229 -0.318 RESID 7 (K): CB 33.635 33.635 32.690 0.945 RESID 7 (K): H 9.675 9.675 9.211 0.464 RESID 8 (V): N 125.859 125.859 128.113 -2.254 RESID 8 (V): HA 4.723 4.723 4.918 -0.195 RESID 8 (V): C 174.630 174.630 174.058 0.572 RESID 8 (V): CA 59.726 59.726 60.847 -1.121 RESID 8 (V): CB 34.991 34.991 33.203 1.788 RESID 8 (V): H 8.851 8.851 9.100 -0.249 RESID 9 (L): N 127.114 127.114 130.199 -3.085 RESID 9 (L): HA 5.190 5.190 4.834 0.356 RESID 9 (L): C 174.090 174.090 174.691 -0.601 RESID 9 (L): CA 53.090 53.090 53.187 -0.097 RESID 9 (L): CB 45.007 45.007 43.837 1.170 RESID 9 (L): H 7.881 7.881 8.705 -0.824 RESID 10 (V): N 128.024 128.024 128.742 -0.718 RESID 10 (V): HA 4.647 4.647 4.416 0.231 RESID 10 (V): C 172.900 172.900 174.196 -1.296 RESID 10 (V): CA 61.206 61.206 62.307 -1.101 RESID 10 (V): CB 34.541 34.541 32.712 1.829 RESID 10 (V): H 8.952 8.952 9.232 -0.280 RESID 11 (L): N 128.979 128.979 130.291 -1.312 RESID 11 (L): HA 5.504 5.504 5.269 0.235 RESID 11 (L): C 174.450 174.450 175.338 -0.888 RESID 11 (L): CA 52.328 52.328 53.135 -0.807 RESID 11 (L): CB 45.000 45.000 41.261 3.739 RESID 11 (L): H 8.433 8.433 9.201 -0.768 RESID 12 (E): N 128.158 128.158 124.974 3.184 RESID 12 (E): HA 4.294 4.294 4.542 -0.248 RESID 12 (E): C 173.120 173.120 174.574 -1.454 RESID 12 (E): CA 56.964 56.964 55.977 0.987 RESID 12 (E): CB 32.201 32.201 33.039 -0.838 RESID 12 (E): H 8.532 8.532 8.581 -0.049 RESID 13 (D): N 123.077 123.077 126.236 -3.159 RESID 13 (D): HA 4.659 4.659 4.595 0.064 RESID 13 (D): C 176.090 176.090 176.780 -0.690 RESID 13 (D): CA 55.140 55.140 54.887 0.253 RESID 13 (D): CB 40.524 40.524 41.558 -1.034 RESID 13 (D): H 8.803 8.803 8.759 0.044 RESID 14 (E): N 126.685 126.685 120.644 6.041 RESID 14 (E): HA 4.809 4.809 4.606 0.203 RESID 14 (E): CA 54.574 54.574 54.113 0.461 RESID 14 (E): CB 29.310 29.310 29.627 -0.317 RESID 14 (E): H 10.077 10.077 8.373 1.704 RESID 15 (P): HA 4.273 4.273 4.183 0.090 RESID 15 (P): C 179.110 179.110 178.179 0.931 RESID 15 (P): CA 65.472 65.472 65.596 -0.124 RESID 15 (P): CB 32.462 32.462 31.812 0.650 RESID 16 (L): N 118.358 118.358 118.256 0.102 RESID 16 (L): HA 4.131 4.131 4.143 -0.012 RESID 16 (L): C 179.260 179.260 178.662 0.598 RESID 16 (L): CA 58.306 58.306 58.177 0.129 RESID 16 (L): CB 41.731 41.731 41.382 0.349 RESID 16 (L): H 8.851 8.851 8.246 0.605 RESID 17 (I): N 117.680 117.680 119.102 -1.422 RESID 17 (I): HA 3.832 3.832 3.642 0.190 RESID 17 (I): C 178.230 178.230 177.960 0.270 RESID 17 (I): CA 63.344 63.344 64.948 -1.605 RESID 17 (I): CB 36.564 36.564 37.343 -0.779 RESID 17 (I): H 6.886 6.886 7.385 -0.499 RESID 18 (A): N 122.321 122.321 123.263 -0.942 RESID 18 (A): HA 3.720 3.720 3.871 -0.151 RESID 18 (A): C 178.900 178.900 179.386 -0.486 RESID 18 (A): CA 55.890 55.890 55.460 0.430 RESID 18 (A): CB 18.165 18.165 18.200 -0.035 RESID 18 (A): H 7.988 7.988 8.515 -0.527 RESID 19 (M): N 115.807 115.807 118.614 -2.807 RESID 19 (M): HA 3.999 3.999 4.042 -0.043 RESID 19 (M): C 177.180 177.180 178.003 -0.823 RESID 19 (M): CA 58.144 58.144 59.173 -1.029 RESID 19 (M): CB 32.852 32.852 32.838 0.014 RESID 19 (M): H 8.204 8.204 8.586 -0.382 RESID 20 (N): N 117.843 117.843 118.830 -0.987 RESID 20 (N): HA 4.545 4.545 4.723 -0.178 RESID 20 (N): C 179.590 179.590 178.528 1.062 RESID 20 (N): CA 56.222 56.222 56.021 0.201 RESID 20 (N): CB 38.005 38.005 38.556 -0.551 RESID 20 (N): H 7.839 7.839 8.150 -0.311 RESID 21 (L): N 121.749 121.749 121.843 -0.094 RESID 21 (L): HA 4.055 4.055 4.134 -0.079 RESID 21 (L): C 177.750 177.750 178.740 -0.990 RESID 21 (L): CA 58.268 58.268 58.475 -0.207 RESID 21 (L): CB 42.605 42.605 41.947 0.658 RESID 21 (L): H 8.601 8.601 8.929 -0.328 RESID 22 (Q): N 120.991 120.991 119.561 1.430 RESID 22 (Q): HA 3.935 3.935 3.969 -0.034 RESID 22 (Q): C 178.070 178.070 178.677 -0.607 RESID 22 (Q): CA 60.463 60.463 59.441 1.022 RESID 22 (Q): CB 26.902 26.902 28.588 -1.686 RESID 22 (Q): H 8.749 8.749 8.238 0.511 RESID 23 (Y): N 117.446 117.446 118.811 -1.365 RESID 23 (Y): HA 4.517 4.517 4.200 0.317 RESID 23 (Y): C 178.210 178.210 177.931 0.279 RESID 23 (Y): CA 59.425 59.425 61.205 -1.780 RESID 23 (Y): CB 36.975 36.975 37.928 -0.954 RESID 23 (Y): H 8.450 8.450 8.604 -0.154 RESID 24 (A): N 121.627 121.627 122.792 -1.165 RESID 24 (A): HA 4.100 4.100 4.011 0.088 RESID 24 (A): C 180.910 180.910 179.332 1.578 RESID 24 (A): CA 55.060 55.060 54.980 0.080 RESID 24 (A): CB 18.070 18.070 18.082 -0.012 RESID 24 (A): H 7.765 7.765 7.936 -0.171 RESID 25 (F): N 115.589 115.589 117.650 -2.061 RESID 25 (F): HA 3.940 3.940 4.108 -0.168 RESID 25 (F): C 179.090 179.090 178.612 0.478 RESID 25 (F): CA 63.453 63.453 62.598 0.855 RESID 25 (F): CB 39.484 39.484 38.876 0.608 RESID 25 (F): H 8.348 8.348 8.726 -0.378 RESID 26 (E): N 121.198 121.198 118.822 2.376 RESID 26 (E): HA 4.429 4.429 4.404 0.025 RESID 26 (E): C 181.680 181.680 178.688 2.992 RESID 26 (E): CA 59.737 59.737 58.776 0.961 RESID 26 (E): CB 28.925 28.925 29.402 -0.477 RESID 26 (E): H 8.822 8.822 8.022 0.800 RESID 27 (D): N 121.846 121.846 118.815 3.031 RESID 27 (D): HA 4.468 4.468 4.504 -0.036 RESID 27 (D): C 177.880 177.880 177.933 -0.053 RESID 27 (D): CA 56.996 56.996 56.642 0.354 RESID 27 (D): CB 40.640 40.640 41.047 -0.407 RESID 27 (D): H 8.424 8.424 7.968 0.456 RESID 28 (E): N 115.759 115.759 117.584 -1.825 RESID 28 (E): HA 4.331 4.331 4.320 0.011 RESID 28 (E): C 176.460 176.460 177.152 -0.692 RESID 28 (E): CA 55.395 55.395 56.469 -1.074 RESID 28 (E): CB 30.264 30.264 30.186 0.078 RESID 28 (E): H 7.170 7.170 7.652 -0.482 RESID 29 (G): N 106.899 106.899 107.564 -0.665 RESID 29 (G): C 173.160 173.160 172.834 0.326 RESID 29 (G): CA 45.589 45.589 45.107 0.482 RESID 29 (G): H 7.889 7.889 7.708 0.181 RESID 30 (A): N 121.007 121.007 121.767 -0.760 RESID 30 (A): HA 4.680 4.680 5.252 -0.572 RESID 30 (A): C 175.880 175.880 175.124 0.756 RESID 30 (A): CA 50.666 50.666 50.713 -0.047 RESID 30 (A): CB 21.882 21.882 22.262 -0.380 RESID 30 (A): H 7.743 7.743 7.666 0.077 RESID 31 (E): N 120.065 120.065 119.421 0.644 RESID 31 (E): HA 4.664 4.664 4.804 -0.140 RESID 31 (E): C 175.430 175.430 174.400 1.030 RESID 31 (E): CA 55.136 55.136 54.645 0.491 RESID 31 (E): CB 32.126 32.126 33.019 -0.893 RESID 31 (E): H 8.595 8.595 8.469 0.126 RESID 32 (V): N 123.414 123.414 124.603 -1.189 RESID 32 (V): HA 4.787 4.787 4.889 -0.102 RESID 32 (V): C 175.290 175.290 175.607 -0.317 RESID 32 (V): CA 60.802 60.802 59.737 1.065 RESID 32 (V): CB 34.991 34.991 33.799 1.192 RESID 32 (V): H 8.872 8.872 8.436 0.436 RESID 33 (V): N 128.158 128.158 126.544 1.614 RESID 33 (V): HA 4.226 4.226 4.378 -0.152 RESID 33 (V): C 173.830 173.830 174.496 -0.666 RESID 33 (V): CA 60.990 60.990 60.731 0.259 RESID 33 (V): CB 33.736 33.736 34.266 -0.530 RESID 33 (V): H 9.042 9.042 9.124 -0.082 RESID 34 (V): N 126.239 126.239 126.584 -0.345 RESID 34 (V): HA 4.751 4.751 4.264 0.487 RESID 34 (V): C 175.100 175.100 175.067 0.033 RESID 34 (V): CA 61.389 61.389 61.679 -0.290 RESID 34 (V): CB 33.193 33.193 32.602 0.591 RESID 34 (V): H 8.522 8.522 8.493 0.029 RESID 35 (A): N 129.955 129.955 129.191 0.764 RESID 35 (A): HA 4.682 4.682 5.079 -0.397 RESID 35 (A): C 174.380 174.380 175.619 -1.239 RESID 35 (A): CA 50.154 50.154 50.312 -0.158 RESID 35 (A): CB 22.922 22.922 23.128 -0.206 RESID 35 (A): H 9.388 9.388 8.933 0.455 RESID 36 (A): N 121.011 121.011 124.282 -3.271 RESID 36 (A): HA 4.632 4.632 4.787 -0.155 RESID 36 (A): C 176.490 176.490 176.674 -0.184 RESID 36 (A): CA 51.778 51.778 52.680 -0.902 RESID 36 (A): CB 21.506 21.506 20.049 1.457 RESID 36 (A): H 8.539 8.539 9.378 -0.839 RESID 37 (T): N 102.880 102.880 107.803 -4.923 RESID 37 (T): HA 4.620 4.620 4.525 0.095 RESID 37 (T): C 174.710 174.710 175.366 -0.656 RESID 37 (T): CA 57.520 57.520 60.009 -2.489 RESID 37 (T): CB 72.972 72.972 72.260 0.712 RESID 37 (T): H 7.019 7.019 7.239 -0.220 RESID 38 (C): N 120.553 120.553 120.764 -0.211 RESID 38 (C): HA 3.677 3.677 4.117 -0.440 RESID 38 (C): C 176.020 176.020 176.938 -0.918 RESID 38 (C): CA 63.179 63.179 63.623 -0.444 RESID 38 (C): CB 26.317 26.317 27.645 -1.327 RESID 38 (C): H 9.398 9.398 8.864 0.534 RESID 39 (E): N 118.521 118.521 120.493 -1.972 RESID 39 (E): HA 3.829 3.829 3.936 -0.107 RESID 39 (E): C 179.470 179.470 179.130 0.340 RESID 39 (E): CA 60.594 60.594 59.849 0.745 RESID 39 (E): CB 28.963 28.963 29.263 -0.300 RESID 39 (E): H 8.960 8.960 8.570 0.390 RESID 40 (Q): N 118.602 118.602 118.962 -0.360 RESID 40 (Q): HA 4.021 4.021 3.927 0.094 RESID 40 (Q): C 176.211 176.211 178.421 -2.210 RESID 40 (Q): CA 58.306 58.306 58.936 -0.630 RESID 40 (Q): CB 28.925 28.925 28.522 0.403 RESID 40 (Q): H 7.855 7.855 8.192 -0.337 RESID 41 (A): N 122.395 122.395 123.408 -1.013 RESID 41 (A): HA 3.735 3.735 3.947 -0.212 RESID 41 (A): C 178.440 178.440 179.487 -1.047 RESID 41 (A): CA 55.178 55.178 55.320 -0.142 RESID 41 (A): CB 19.872 19.872 18.407 1.466 RESID 41 (A): H 8.009 8.009 7.819 0.190 RESID 42 (L): N 116.832 116.832 118.217 -1.385 RESID 42 (L): HA 3.875 3.875 3.856 0.019 RESID 42 (L): C 180.080 180.080 179.118 0.962 RESID 42 (L): CA 58.011 58.011 57.624 0.387 RESID 42 (L): CB 40.961 40.961 41.275 -0.314 RESID 42 (L): H 8.497 8.497 8.507 -0.010 RESID 43 (K): N 121.087 121.087 120.686 0.401 RESID 43 (K): HA 4.065 4.065 3.977 0.088 RESID 43 (K): C 178.500 178.500 179.126 -0.626 RESID 43 (K): CA 59.256 59.256 59.350 -0.094 RESID 43 (K): CB 32.295 32.295 32.069 0.226 RESID 43 (K): H 7.593 7.593 8.167 -0.574 RESID 44 (S): N 115.150 115.150 115.926 -0.776 RESID 44 (S): HA 4.130 4.130 4.231 -0.101 RESID 44 (S): C 176.430 176.430 176.735 -0.305 RESID 44 (S): CA 62.900 62.900 61.659 1.241 RESID 44 (S): CB 62.900 62.900 63.017 -0.117 RESID 44 (S): H 8.100 8.100 7.995 0.105 RESID 45 (L): N 120.050 120.050 123.671 -3.621 RESID 45 (L): HA 4.121 4.121 4.120 0.001 RESID 45 (L): C 177.260 177.260 177.681 -0.421 RESID 45 (L): CA 56.770 56.770 57.401 -0.631 RESID 45 (L): CB 42.389 42.389 41.667 0.722 RESID 45 (L): H 8.050 8.050 8.394 -0.344 RESID 46 (A): N 119.940 119.940 120.159 -0.219 RESID 46 (A): HA 4.093 4.093 4.036 0.057 RESID 46 (A): C 179.310 179.310 179.033 0.277 RESID 46 (A): CA 54.126 54.126 54.613 -0.487 RESID 46 (A): CB 18.412 18.412 18.343 0.069 RESID 46 (A): H 7.360 7.360 7.842 -0.482 RESID 47 (D): N 115.277 115.277 118.451 -3.174 RESID 47 (D): HA 4.610 4.610 4.543 0.067 RESID 47 (D): C 175.930 175.930 176.599 -0.669 RESID 47 (D): CA 55.087 55.087 55.154 -0.067 RESID 47 (D): CB 42.364 42.364 41.680 0.684 RESID 47 (D): H 7.583 7.583 8.013 -0.430 RESID 48 (N): N 116.977 116.977 116.853 0.124 RESID 48 (N): HA 5.219 5.219 5.136 0.083 RESID 48 (N): CA 51.096 51.096 50.959 0.137 RESID 48 (N): CB 42.381 42.381 40.714 1.667 RESID 48 (N): H 7.727 7.727 8.295 -0.568 RESID 49 (P): HA 4.551 4.551 4.539 0.012 RESID 49 (P): C 174.890 174.890 175.490 -0.600 RESID 49 (P): CA 62.093 62.093 62.430 -0.337 RESID 49 (P): CB 29.940 29.940 31.111 -1.171 RESID 50 (I): N 122.280 122.280 124.409 -2.129 RESID 50 (I): HA 3.908 3.908 3.930 -0.022 RESID 50 (I): C 174.840 174.840 175.940 -1.100 RESID 50 (I): CA 58.580 58.580 60.811 -2.231 RESID 50 (I): CB 38.850 38.850 37.311 1.539 RESID 50 (I): H 7.420 7.420 7.832 -0.412 RESID 51 (D): N 123.770 123.770 126.590 -2.820 RESID 51 (D): HA 4.749 4.749 4.814 -0.065 RESID 51 (D): C 175.114 175.114 175.650 -0.536 RESID 51 (D): CA 56.930 56.930 55.840 1.090 RESID 51 (D): CB 44.360 44.360 43.055 1.305 RESID 51 (D): H 9.310 9.310 8.919 0.391 RESID 52 (V): N 114.454 114.454 117.080 -2.626 RESID 52 (V): HA 4.874 4.874 4.941 -0.067 RESID 52 (V): C 171.129 171.129 173.205 -2.076 RESID 52 (V): CA 59.850 59.850 60.184 -0.334 RESID 52 (V): CB 32.980 32.980 35.800 -2.820 RESID 52 (V): H 7.580 7.580 7.611 -0.031 RESID 53 (A): N 124.620 124.620 125.636 -1.016 RESID 53 (A): HA 5.665 5.665 5.142 0.523 RESID 53 (A): C 175.100 175.100 175.009 0.091 RESID 53 (A): CA 49.810 49.810 50.539 -0.730 RESID 53 (A): CB 25.750 25.750 22.612 3.138 RESID 53 (A): H 7.780 7.780 8.311 -0.531 RESID 54 (V): N 118.950 118.950 115.742 3.208 RESID 54 (V): HA 4.647 4.647 5.366 -0.719 RESID 54 (V): C 174.020 174.020 174.382 -0.362 RESID 54 (V): CA 61.580 61.580 60.598 0.982 RESID 54 (V): CB 34.320 34.320 33.887 0.433 RESID 54 (V): H 8.730 8.730 8.851 -0.121 RESID 55 (L): N 124.820 124.820 128.347 -3.527 RESID 55 (L): HA 4.953 4.953 4.837 0.116 RESID 55 (L): C 176.110 176.110 175.536 0.574 RESID 55 (L): CA 53.540 53.540 53.884 -0.344 RESID 55 (L): CB 42.690 42.690 44.165 -1.475 RESID 55 (L): H 9.240 9.240 9.216 0.024 RESID 56 (D): N 124.220 124.220 124.932 -0.712 RESID 56 (D): HA 5.629 5.629 4.829 0.800 RESID 56 (D): C 174.460 174.460 176.583 -2.123 RESID 56 (D): CA 52.930 52.930 52.795 0.135 RESID 56 (D): CB 43.400 43.400 41.775 1.625 RESID 56 (D): H 8.360 8.360 8.800 -0.440 RESID 57 (V): N 119.581 119.581 125.626 -6.045 RESID 57 (V): HA 4.239 4.239 3.671 0.568 RESID 57 (V): C 175.480 175.480 175.965 -0.485 RESID 57 (V): CA 64.564 64.564 64.485 0.079 RESID 57 (V): CB 32.520 32.520 31.951 0.569 RESID 57 (V): H 7.022 7.022 8.473 -1.451 RESID 58 (N): N 114.490 114.490 116.690 -2.200 RESID 58 (N): HA 4.693 4.693 4.802 -0.109 RESID 58 (N): C 173.400 173.400 175.512 -2.112 RESID 58 (N): CA 53.570 53.570 51.513 2.057 RESID 58 (N): CB 38.820 38.820 38.574 0.246 RESID 58 (N): H 8.600 8.600 8.531 0.069 RESID 59 (L): N 130.670 130.670 120.996 9.674 RESID 59 (L): HA 4.647 4.647 4.194 0.453 RESID 59 (L): C 175.340 175.340 177.601 -2.261 RESID 59 (L): CA 53.550 53.550 56.521 -2.971 RESID 59 (L): CB 41.430 41.430 42.271 -0.841 RESID 59 (L): H 8.260 8.260 7.825 0.435 RESID 60 (G): N 109.030 109.030 103.303 5.727 RESID 60 (G): CA 44.610 44.610 45.011 -0.401 RESID 60 (G): H 7.860 7.860 7.734 0.126 RESID 61 (P): HA 4.385 4.385 4.360 0.025 RESID 61 (P): C 177.960 177.960 177.408 0.552 RESID 61 (P): CA 64.888 64.888 64.994 -0.106 RESID 61 (P): CB 32.070 32.070 32.392 -0.322 RESID 62 (K): N 115.984 115.984 114.169 1.815 RESID 62 (K): HA 4.524 4.524 4.583 -0.059 RESID 62 (K): C 175.810 175.810 176.062 -0.252 RESID 62 (K): CA 55.444 55.444 56.361 -0.917 RESID 62 (K): CB 33.216 33.216 32.993 0.223 RESID 62 (K): H 8.625 8.625 7.948 0.677 RESID 63 (S): N 113.432 113.432 116.249 -2.817 RESID 63 (S): HA 4.609 4.609 4.269 0.340 RESID 63 (S): C 172.560 172.560 173.183 -0.623 RESID 63 (S): CA 57.715 57.715 59.353 -1.638 RESID 63 (S): CB 64.866 64.866 63.289 1.577 RESID 63 (S): H 7.389 7.389 7.931 -0.542 RESID 64 (H): N 122.580 122.580 118.679 3.901 RESID 64 (H): HA 5.833 5.833 5.004 0.829 RESID 64 (H): C 176.210 176.210 175.104 1.106 RESID 64 (H): CA 54.006 54.006 53.590 0.416 RESID 64 (H): CB 34.092 34.092 32.934 1.158 RESID 64 (H): H 7.762 7.762 7.596 0.166 RESID 65 (C): N 111.478 111.478 121.902 -10.424 RESID 65 (C): HA 4.342 4.342 4.593 -0.251 RESID 65 (C): C 175.881 175.881 175.141 0.740 RESID 65 (C): CA 57.980 57.980 57.807 0.173 RESID 65 (C): CB 29.790 29.790 26.108 3.682 RESID 65 (C): H 7.946 7.946 8.248 -0.302 RESID 66 (G): N 120.340 120.340 113.612 6.728 RESID 66 (G): CA 48.880 48.880 46.276 2.604 RESID 66 (G): H 11.290 11.290 8.266 3.024 RESID 67 (P): HA 4.386 4.386 4.247 0.139 RESID 67 (P): C 179.860 179.860 178.173 1.687 RESID 67 (P): CA 65.388 65.388 65.686 -0.298 RESID 67 (P): CB 32.970 32.970 31.372 1.598 RESID 68 (V): N 116.564 116.564 117.510 -0.946 RESID 68 (V): HA 3.494 3.494 3.589 -0.095 RESID 68 (V): C 176.350 176.350 177.466 -1.116 RESID 68 (V): CA 64.839 64.839 66.295 -1.456 RESID 68 (V): CB 31.396 31.396 31.085 0.311 RESID 68 (V): H 7.471 7.471 7.794 -0.323 RESID 69 (A): N 122.825 122.825 123.105 -0.280 RESID 69 (A): HA 3.085 3.085 3.447 -0.362 RESID 69 (A): C 179.280 179.280 179.078 0.202 RESID 69 (A): CA 55.209 55.209 55.380 -0.171 RESID 69 (A): CB 18.141 18.141 18.067 0.074 RESID 69 (A): H 7.880 7.880 7.459 0.421 RESID 70 (D): N 116.269 116.269 118.600 -2.331 RESID 70 (D): HA 4.314 4.314 4.293 0.021 RESID 70 (D): C 178.300 178.300 178.078 0.222 RESID 70 (D): CA 57.530 57.530 57.583 -0.053 RESID 70 (D): CB 40.582 40.582 40.774 -0.192 RESID 70 (D): H 8.316 8.316 8.123 0.193 RESID 71 (A): N 122.771 122.771 122.536 0.235 RESID 71 (A): HA 4.045 4.045 4.024 0.021 RESID 71 (A): C 180.700 180.700 179.817 0.883 RESID 71 (A): CA 55.062 55.062 55.057 0.005 RESID 71 (A): CB 18.675 18.675 18.291 0.384 RESID 71 (A): H 7.156 7.156 7.619 -0.463 RESID 72 (L): N 119.021 119.021 118.022 0.999 RESID 72 (L): HA 3.824 3.824 3.768 0.056 RESID 72 (L): C 179.560 179.560 179.228 0.332 RESID 72 (L): CA 58.351 58.351 57.587 0.764 RESID 72 (L): CB 40.437 40.437 41.152 -0.715 RESID 72 (L): H 8.250 8.250 8.182 0.068 RESID 73 (K): N 120.087 120.087 119.148 0.939 RESID 73 (K): HA 4.431 4.431 4.135 0.296 RESID 73 (K): C 181.310 181.310 179.800 1.510 RESID 73 (K): CA 59.307 59.307 58.912 0.395 RESID 73 (K): CB 32.404 32.404 31.793 0.612 RESID 73 (K): H 8.383 8.383 8.346 0.037 RESID 74 (Q): N 118.982 118.982 118.529 0.453 RESID 74 (Q): HA 4.074 4.074 4.107 -0.033 RESID 74 (Q): C 177.620 177.620 178.112 -0.492 RESID 74 (Q): CA 58.834 58.834 58.407 0.427 RESID 74 (Q): CB 28.505 28.505 28.851 -0.346 RESID 74 (Q): H 8.015 8.015 8.278 -0.263 RESID 75 (R): N 116.770 116.770 116.100 0.670 RESID 75 (R): HA 4.272 4.272 4.333 -0.061 RESID 75 (R): C 174.310 174.310 175.194 -0.884 RESID 75 (R): CA 55.950 55.950 55.722 0.228 RESID 75 (R): CB 31.780 31.780 30.400 1.380 RESID 75 (R): H 7.240 7.240 7.616 -0.376 RESID 76 (A): N 122.020 122.020 120.027 1.993 RESID 76 (A): HA 4.050 4.050 4.073 -0.023 RESID 76 (A): C 176.240 176.240 176.891 -0.651 RESID 76 (A): CA 53.170 53.170 52.674 0.496 RESID 76 (A): CB 16.650 16.650 17.023 -0.372 RESID 76 (A): H 8.065 8.065 7.221 0.844 RESID 77 (I): N 122.300 122.300 119.953 2.347 RESID 77 (I): HA 4.502 4.502 4.313 0.189 RESID 77 (I): CA 58.610 58.610 58.887 -0.277 RESID 77 (I): CB 40.000 40.000 38.488 1.512 RESID 77 (I): H 8.080 8.080 8.082 -0.002 RESID 78 (P): HA 4.454 4.454 4.598 -0.144 RESID 78 (P): C 174.680 174.680 175.418 -0.738 RESID 78 (P): CA 62.622 62.622 62.820 -0.198 RESID 78 (P): CB 32.772 32.772 32.130 0.642 RESID 79 (F): N 109.800 109.800 116.521 -6.721 RESID 79 (F): HA 5.656 5.656 5.454 0.202 RESID 79 (F): C 172.780 172.780 173.519 -0.739 RESID 79 (F): CA 55.612 55.612 55.606 0.006 RESID 79 (F): CB 42.181 42.181 42.301 -0.120 RESID 79 (F): H 7.463 7.463 7.971 -0.508 RESID 80 (I): N 114.746 114.746 120.464 -5.718 RESID 80 (I): HA 4.545 4.545 4.641 -0.096 RESID 80 (I): C 174.750 174.750 175.344 -0.594 RESID 80 (I): CA 58.914 58.914 59.639 -0.724 RESID 80 (I): CB 43.079 43.079 41.894 1.185 RESID 80 (I): H 8.024 8.024 8.768 -0.744 RESID 81 (L): N 124.450 124.450 126.901 -2.451 RESID 81 (L): HA 5.470 5.470 5.032 0.438 RESID 81 (L): C 175.620 175.620 176.260 -0.640 RESID 81 (L): CA 53.345 53.345 53.435 -0.090 RESID 81 (L): CB 43.304 43.304 39.930 3.374 RESID 81 (L): H 8.935 8.935 9.130 -0.195 RESID 82 (H): N 126.167 126.167 126.706 -0.539 RESID 82 (H): HA 5.880 5.880 5.305 0.575 RESID 82 (H): C 172.730 172.730 174.003 -1.273 RESID 82 (H): CA 52.947 52.947 53.742 -0.795 RESID 82 (H): CB 31.171 31.171 29.303 1.868 RESID 82 (H): H 8.828 8.828 8.343 0.485 RESID 83 (T): N 114.001 114.001 115.571 -1.570 RESID 83 (T): HA 5.305 5.305 5.012 0.293 RESID 83 (T): C 172.800 172.800 174.874 -2.074 RESID 83 (T): CA 58.807 58.807 60.348 -1.541 RESID 83 (T): CB 69.366 69.366 71.288 -1.922 RESID 83 (T): H 7.252 7.252 7.537 -0.285 RESID 84 (G): N 115.666 115.666 111.096 4.570 RESID 84 (G): C 173.764 173.764 173.422 0.342 RESID 84 (G): CA 45.284 45.284 44.346 0.938 RESID 84 (G): H 8.483 8.483 8.588 -0.105 RESID 85 (D): N 123.490 123.490 119.416 4.074 RESID 85 (D): HA 4.982 4.982 4.826 0.156 RESID 85 (D): C 175.829 175.829 174.690 1.139 RESID 85 (D): CA 53.420 53.420 53.349 0.071 RESID 85 (D): CB 41.560 41.560 43.043 -1.483 RESID 85 (D): H 8.510 8.510 7.816 0.694 RESID 86 (L): N 122.010 122.010 122.333 -0.323 RESID 86 (L): HA 3.997 3.997 4.551 -0.554 RESID 86 (L): C 178.242 178.242 177.224 1.018 RESID 86 (L): CA 57.410 57.410 55.635 1.775 RESID 86 (L): CB 42.000 42.000 44.123 -2.123 RESID 86 (L): H 8.210 8.210 8.395 -0.185 RESID 87 (D): N 117.260 117.260 118.995 -1.735 RESID 87 (D): HA 4.535 4.535 4.481 0.054 RESID 87 (D): C 178.351 178.351 178.608 -0.257 RESID 87 (D): CA 56.010 56.010 56.375 -0.365 RESID 87 (D): CB 41.400 41.400 40.911 0.489 RESID 87 (D): H 8.290 8.290 8.224 0.066 RESID 88 (R): N 120.750 120.750 121.759 -1.009 RESID 88 (R): HA 4.015 4.015 4.038 -0.023 RESID 88 (R): C 177.300 177.300 178.101 -0.801 RESID 88 (R): CA 58.340 58.340 58.350 -0.010 RESID 88 (R): CB 30.460 30.460 30.670 -0.210 RESID 88 (R): H 8.040 8.040 8.295 -0.255 RESID 89 (H): N 115.580 115.580 116.113 -0.533 RESID 89 (H): HA 5.026 5.026 4.767 0.259 RESID 89 (H): C 175.670 175.670 176.515 -0.845 RESID 89 (H): CA 55.300 55.300 55.470 -0.170 RESID 89 (H): CB 29.890 29.890 29.099 0.791 RESID 89 (H): H 7.900 7.900 9.089 -1.189 RESID 90 (G): N 108.320 108.320 109.101 -0.781 RESID 90 (G): C 175.880 175.880 175.346 0.534 RESID 90 (G): CA 48.310 48.310 47.076 1.234 RESID 90 (G): H 7.790 7.790 7.611 0.179 RESID 91 (E): N 120.490 120.490 120.252 0.238 RESID 91 (E): HA 4.043 4.043 4.084 -0.041 RESID 91 (E): C 178.410 178.410 178.477 -0.067 RESID 91 (E): CA 59.200 59.200 58.448 0.752 RESID 91 (E): CB 29.240 29.240 29.154 0.086 RESID 91 (E): H 8.580 8.580 8.389 0.191 RESID 92 (L): N 121.740 121.740 120.794 0.946 RESID 92 (L): HA 4.048 4.048 4.092 -0.044 RESID 92 (L): C 178.630 178.630 178.494 0.136 RESID 92 (L): CA 57.690 57.690 57.724 -0.034 RESID 92 (L): CB 41.820 41.820 41.943 -0.123 RESID 92 (L): H 7.690 7.690 7.948 -0.258 RESID 93 (L): N 117.310 117.310 117.007 0.303 RESID 93 (L): HA 3.881 3.881 3.899 -0.018 RESID 93 (L): C 174.967 174.967 178.996 -4.029 RESID 93 (L): CA 57.940 57.940 58.051 -0.111 RESID 93 (L): CB 40.640 40.640 40.657 -0.017 RESID 93 (L): H 8.160 8.160 7.461 0.699 RESID 94 (R): N 117.940 117.940 118.553 -0.613 RESID 94 (R): HA 4.120 4.120 4.084 0.036 RESID 94 (R): C 177.870 177.870 178.226 -0.356 RESID 94 (R): CA 58.450 58.450 58.977 -0.527 RESID 94 (R): CB 30.370 30.370 30.109 0.261 RESID 94 (R): H 7.770 7.770 7.711 0.059 RESID 95 (K): N 118.380 118.380 117.231 1.149 RESID 95 (K): HA 4.160 4.160 4.182 -0.022 RESID 95 (K): C 177.730 177.730 178.074 -0.344 RESID 95 (K): CA 57.600 57.600 58.281 -0.681 RESID 95 (K): CB 32.770 32.770 33.010 -0.240 RESID 95 (K): H 7.640 7.640 7.566 0.074 RESID 96 (I): N 120.160 120.160 118.097 2.063 RESID 96 (I): HA 3.781 3.781 3.926 -0.145 RESID 96 (I): C 175.840 175.840 175.578 0.262 RESID 96 (I): CA 63.720 63.720 63.913 -0.193 RESID 96 (I): CB 38.670 38.670 38.763 -0.093 RESID 96 (I): H 7.980 7.980 7.522 0.458 RESID 97 (D): N 120.510 120.510 119.054 1.456 RESID 97 (D): HA 4.380 4.380 4.208 0.172 RESID 97 (D): C 173.580 173.580 173.882 -0.302 RESID 97 (D): CA 54.300 54.300 55.208 -0.908 RESID 97 (D): CB 39.490 39.490 40.148 -0.657 RESID 97 (D): H 8.160 8.160 7.885 0.275 RESID 98 (A): N 123.800 123.800 123.208 0.592 RESID 98 (A): HA 4.550 4.550 4.504 0.046 RESID 98 (A): CA 49.860 49.860 50.749 -0.889 RESID 98 (A): CB 21.070 21.070 20.318 0.752 RESID 98 (A): H 7.680 7.680 8.096 -0.416 RESID 99 (P): HA 4.370 4.370 4.468 -0.098 RESID 99 (P): C 174.760 174.760 175.554 -0.794 RESID 99 (P): CA 62.950 62.950 63.271 -0.321 RESID 99 (P): CB 32.310 32.310 31.969 0.341 RESID 100 (V): N 120.490 120.490 122.203 -1.713 RESID 100 (V): HA 4.832 4.832 4.553 0.279 RESID 100 (V): C 176.650 176.650 175.624 1.026 RESID 100 (V): CA 60.450 60.450 61.605 -1.155 RESID 100 (V): CB 34.830 34.830 34.243 0.587 RESID 100 (V): H 8.270 8.270 8.273 -0.003 RESID 101 (M): N 127.420 127.420 126.884 0.536 RESID 101 (M): HA 4.705 4.705 4.674 0.031 RESID 101 (M): C 174.490 174.490 175.061 -0.571 RESID 101 (M): CA 54.730 54.730 54.179 0.551 RESID 101 (M): CB 34.560 34.560 34.400 0.160 RESID 101 (M): H 9.240 9.240 9.286 -0.046 RESID 102 (A): N 128.590 128.590 127.451 1.139 RESID 102 (A): HA 4.608 4.608 4.779 -0.171 RESID 102 (A): C 177.935 177.935 177.063 0.872 RESID 102 (A): CA 51.930 51.930 52.085 -0.155 RESID 102 (A): CB 19.040 19.040 19.747 -0.707 RESID 102 (A): H 8.760 8.760 8.467 0.293 RESID 103 (K): N 120.200 120.200 124.679 -4.479 RESID 103 (K): HA 4.284 4.284 5.053 -0.769 RESID 103 (K): CA 54.370 54.370 54.239 0.131 RESID 103 (K): CB 34.190 34.190 32.024 2.166 RESID 103 (K): H 7.300 7.300 8.714 -1.414 RESID 104 (P): HA 4.611 4.611 4.525 0.086 RESID 104 (P): C 174.980 174.980 176.018 -1.038 RESID 104 (P): CA 62.626 62.626 63.307 -0.681 RESID 104 (P): CB 33.867 33.867 31.898 1.969 RESID 105 (A): N 125.082 125.082 126.284 -1.202 RESID 105 (A): HA 4.576 4.576 4.467 0.109 RESID 105 (A): C 176.890 176.890 175.750 1.140 RESID 105 (A): CA 51.177 51.177 50.782 0.395 RESID 105 (A): CB 21.735 21.735 21.104 0.631 RESID 105 (A): H 8.668 8.668 8.211 0.457 RESID 106 (D): N 122.306 122.306 123.824 -1.518 RESID 106 (D): HA 4.636 4.636 4.623 0.013 RESID 106 (D): C 178.383 178.383 177.919 0.464 RESID 106 (D): CA 54.312 54.312 54.517 -0.204 RESID 106 (D): CB 41.260 41.260 42.338 -1.078 RESID 106 (D): H 8.867 8.867 8.484 0.383 RESID 107 (T): N 119.540 119.540 119.308 0.232 RESID 107 (T): HA 3.573 3.573 4.079 -0.506 RESID 107 (T): C 176.393 176.393 176.361 0.032 RESID 107 (T): CA 65.940 65.940 65.442 0.498 RESID 107 (T): CB 68.191 68.191 68.622 -0.431 RESID 107 (T): H 8.658 8.658 8.514 0.144 RESID 108 (S): N 117.095 117.095 117.422 -0.327 RESID 108 (S): HA 4.140 4.140 4.056 0.084 RESID 108 (S): C 176.143 176.143 175.847 0.296 RESID 108 (S): CA 61.650 61.650 61.846 -0.196 RESID 108 (S): CB 62.450 62.450 62.990 -0.540 RESID 108 (S): H 8.480 8.480 8.273 0.207 RESID 109 (D): N 122.520 122.520 122.201 0.319 RESID 109 (D): HA 4.400 4.400 4.380 0.020 RESID 109 (D): C 178.499 178.499 178.540 -0.041 RESID 109 (D): CA 56.990 56.990 57.552 -0.562 RESID 109 (D): CB 40.560 40.560 40.761 -0.201 RESID 109 (D): H 7.350 7.350 7.662 -0.312 RESID 110 (V): N 120.210 120.210 119.895 0.315 RESID 110 (V): HA 3.262 3.262 3.771 -0.509 RESID 110 (V): C 176.535 176.535 178.571 -2.036 RESID 110 (V): CA 66.090 66.090 65.639 0.450 RESID 110 (V): CB 31.400 31.400 30.800 0.600 RESID 110 (V): H 7.440 7.440 8.175 -0.735 RESID 111 (A): N 118.790 118.790 121.915 -3.125 RESID 111 (A): HA 3.264 3.264 2.661 0.603 RESID 111 (A): C 179.030 179.030 179.283 -0.253 RESID 111 (A): CA 54.590 54.590 54.768 -0.178 RESID 111 (A): CB 16.480 16.480 17.523 -1.042 RESID 111 (A): H 7.610 7.610 7.759 -0.149 RESID 112 (K): N 115.540 115.540 118.223 -2.683 RESID 112 (K): HA 3.750 3.750 3.927 -0.177 RESID 112 (K): C 179.470 179.470 179.318 0.152 RESID 112 (K): CA 60.020 60.020 59.701 0.319 RESID 112 (K): CB 32.680 32.680 32.296 0.384 RESID 112 (K): H 7.840 7.840 7.908 -0.068 RESID 113 (R): N 118.590 118.590 116.958 1.632 RESID 113 (R): HA 4.021 4.021 4.433 -0.412 RESID 113 (R): C 179.120 179.120 178.435 0.685 RESID 113 (R): CA 58.180 58.180 57.294 0.886 RESID 113 (R): CB 29.530 29.530 29.566 -0.036 RESID 113 (R): H 7.860 7.860 8.050 -0.190 RESID 114 (A): N 120.520 120.520 122.516 -1.996 RESID 114 (A): HA 4.046 4.046 4.284 -0.237 RESID 114 (A): C 179.280 179.280 179.789 -0.509 RESID 114 (A): CA 55.070 55.070 54.786 0.284 RESID 114 (A): CB 17.920 17.920 19.211 -1.291 RESID 114 (A): H 8.190 8.190 7.534 0.656 RESID 115 (L): N 115.820 115.820 119.561 -3.741 RESID 115 (L): HA 4.225 4.225 4.212 0.013 RESID 115 (L): C 180.490 180.490 179.621 0.869 RESID 115 (L): CA 57.600 57.600 57.236 0.364 RESID 115 (L): CB 40.590 40.590 41.902 -1.312 RESID 115 (L): H 8.320 8.320 8.641 -0.321 RESID 116 (E): N 119.789 119.789 119.608 0.181 RESID 116 (E): HA 4.109 4.109 4.105 0.004 RESID 116 (E): C 178.790 178.790 179.069 -0.279 RESID 116 (E): CA 58.625 58.625 58.823 -0.198 RESID 116 (E): CB 29.548 29.548 28.943 0.605 RESID 116 (E): H 7.904 7.904 8.194 -0.290 RESID 117 (M): N 116.426 116.426 118.473 -2.047 RESID 117 (M): HA 4.245 4.245 4.389 -0.144 RESID 117 (M): C 176.890 176.890 176.670 0.220 RESID 117 (M): CA 57.638 57.638 57.875 -0.237 RESID 117 (M): CB 33.467 33.467 33.297 0.170 RESID 117 (M): H 7.712 7.712 7.704 0.008 RESID 118 (C): N 113.993 113.993 115.121 -1.128 RESID 118 (C): HA 4.699 4.699 4.768 -0.069 RESID 118 (C): C 174.750 174.750 176.202 -1.452 RESID 118 (C): CA 58.541 58.541 55.405 3.136 RESID 118 (C): CB 28.552 28.552 26.502 2.050 RESID 118 (C): H 7.428 7.428 7.369 0.059 RESID 119 (G): N 109.823 109.823 109.674 0.149 RESID 119 (G): C 174.660 174.660 174.976 -0.316 RESID 119 (G): CA 45.709 45.709 45.956 -0.247 RESID 119 (G): H 8.056 8.056 7.512 0.544 RESID 120 (G): N 108.821 108.821 109.309 -0.488 RESID 120 (G): C 173.790 173.790 174.684 -0.894 RESID 120 (G): CA 45.326 45.326 44.556 0.770 RESID 120 (G): H 8.301 8.301 8.067 0.234 RESID 121 (D): N 120.383 120.383 123.159 -2.776 RESID 121 (D): HA 4.591 4.591 4.636 -0.045 RESID 121 (D): C 176.160 176.160 175.733 0.427 RESID 121 (D): CA 54.313 54.313 54.309 0.004 RESID 121 (D): CB 41.079 41.079 40.136 0.943 RESID 121 (D): H 8.438 8.438 8.686 -0.248 RESID 122 (K): N 121.450 121.450 122.433 -0.983 RESID 122 (K): HA 4.350 4.350 4.337 0.013 RESID 122 (K): C 177.184 177.184 175.700 1.484 RESID 122 (K): CA 55.890 55.890 56.140 -0.250 RESID 122 (K): CB 33.190 33.190 31.777 1.413 RESID 122 (K): H 8.258 8.258 7.734 0.524 RESID 123 (E): N 123.560 123.560 123.442 0.118 RESID 123 (E): HA 4.550 4.550 4.582 -0.032 RESID 123 (E): CA 54.470 54.470 53.626 0.844 RESID 123 (E): CB 29.640 29.640 30.037 -0.397 RESID 123 (E): H 8.420 8.420 7.840 0.580 RESID 124 (P): HA 4.384 4.384 4.424 -0.040 RESID 124 (P): C 175.770 175.770 175.854 -0.084 RESID 124 (P): CA 63.350 63.350 63.280 0.070 RESID 124 (P): CB 32.300 32.300 31.890 0.410 N HA C CA CB H RESID 3 (M): 1.197 -0.232 0.122 0.422 0.073 0.621 RESID 4 (G): -4.581 ----- -0.165 0.724 ----- -0.302 RESID 5 (M): -1.776 0.069 ----- 0.880 0.664 0.070 RESID 6 (P): ----- -0.038 -1.247 0.669 -0.218 ----- RESID 7 (K): -2.257 0.173 -0.267 -0.318 0.945 0.464 RESID 8 (V): -2.254 -0.195 0.572 -1.121 1.788 -0.249 RESID 9 (L): -3.085 0.356 -0.601 -0.097 1.170 -0.824 RESID 10 (V): -0.718 0.231 -1.296 -1.101 1.829 -0.280 RESID 11 (L): -1.312 0.235 -0.888 -0.807 3.739 -0.768 RESID 12 (E): 3.184 -0.248 -1.454 0.987 -0.838 -0.049 RESID 13 (D): -3.159 0.064 -0.690 0.253 -1.034 0.044 RESID 14 (E): 6.041 0.203 ----- 0.461 -0.317 1.704 RESID 15 (P): ----- 0.090 0.931 -0.124 0.650 ----- RESID 16 (L): 0.102 -0.012 0.598 0.129 0.349 0.605 RESID 17 (I): -1.422 0.190 0.270 -1.605 -0.779 -0.499 RESID 18 (A): -0.942 -0.151 -0.486 0.430 -0.035 -0.527 RESID 19 (M): -2.807 -0.043 -0.823 -1.029 0.014 -0.382 RESID 20 (N): -0.987 -0.178 1.062 0.201 -0.551 -0.311 RESID 21 (L): -0.094 -0.079 -0.990 -0.207 0.658 -0.328 RESID 22 (Q): 1.430 -0.034 -0.607 1.022 -1.686 0.511 RESID 23 (Y): -1.365 0.317 0.279 -1.780 -0.954 -0.154 RESID 24 (A): -1.165 0.088 1.578 0.080 -0.012 -0.171 RESID 25 (F): -2.061 -0.168 0.478 0.855 0.608 -0.378 RESID 26 (E): 2.376 0.025 2.992 0.961 -0.477 0.800 RESID 27 (D): 3.031 -0.036 -0.053 0.354 -0.407 0.456 RESID 28 (E): -1.825 0.011 -0.692 -1.074 0.078 -0.482 RESID 29 (G): -0.665 ----- 0.326 0.482 ----- 0.181 RESID 30 (A): -0.760 -0.572 0.756 -0.047 -0.380 0.077 RESID 31 (E): 0.644 -0.140 1.030 0.491 -0.893 0.126 RESID 32 (V): -1.189 -0.102 -0.317 1.065 1.192 0.436 RESID 33 (V): 1.614 -0.152 -0.666 0.259 -0.530 -0.082 RESID 34 (V): -0.345 0.487 0.033 -0.290 0.591 0.029 RESID 35 (A): 0.764 -0.397 -1.239 -0.158 -0.206 0.455 RESID 36 (A): -3.271 -0.155 -0.184 -0.902 1.457 -0.839 RESID 37 (T): -4.923 0.095 -0.656 -2.489 0.712 -0.220 RESID 38 (C): -0.211 -0.440 -0.918 -0.444 -1.327 0.534 RESID 39 (E): -1.972 -0.107 0.340 0.745 -0.300 0.390 RESID 40 (Q): -0.360 0.094 -2.210 -0.630 0.403 -0.337 RESID 41 (A): -1.013 -0.212 -1.047 -0.142 1.466 0.190 RESID 42 (L): -1.385 0.019 0.962 0.387 -0.314 -0.010 RESID 43 (K): 0.401 0.088 -0.626 -0.094 0.226 -0.574 RESID 44 (S): -0.776 -0.101 -0.305 1.241 -0.117 0.105 RESID 45 (L): -3.621 0.001 -0.421 -0.631 0.722 -0.344 RESID 46 (A): -0.219 0.057 0.277 -0.487 0.069 -0.482 RESID 47 (D): -3.174 0.067 -0.669 -0.067 0.684 -0.430 RESID 48 (N): 0.124 0.083 ----- 0.137 1.667 -0.568 RESID 49 (P): ----- 0.012 -0.600 -0.337 -1.171 ----- RESID 50 (I): -2.129 -0.022 -1.100 -2.231 1.539 -0.412 RESID 51 (D): -2.820 -0.065 -0.536 1.090 1.305 0.391 RESID 52 (V): -2.626 -0.067 -2.076 -0.334 -2.820 -0.031 RESID 53 (A): -1.016 0.523 0.091 -0.730 3.138 -0.531 RESID 54 (V): 3.208 -0.719 -0.362 0.982 0.433 -0.121 RESID 55 (L): -3.527 0.116 0.574 -0.344 -1.475 0.024 RESID 56 (D): -0.712 0.800 -2.123 0.135 1.625 -0.440 RESID 57 (V): -6.045 0.568 -0.485 0.079 0.569 -1.451 RESID 58 (N): -2.200 -0.109 -2.112 2.057 0.246 0.069 RESID 59 (L): 9.674 0.453 -2.261 -2.971 -0.841 0.435 RESID 60 (G): 5.727 ----- ----- -0.401 ----- 0.126 RESID 61 (P): ----- 0.025 0.552 -0.106 -0.322 ----- RESID 62 (K): 1.815 -0.059 -0.252 -0.917 0.223 0.677 RESID 63 (S): -2.817 0.340 -0.623 -1.638 1.577 -0.542 RESID 64 (H): 3.901 0.829 1.106 0.416 1.158 0.166 RESID 65 (C): -10.424 -0.251 0.740 0.173 3.682 -0.302 RESID 66 (G): 6.728 ----- ----- 2.604 ----- 3.024 RESID 67 (P): ----- 0.139 1.687 -0.298 1.598 ----- RESID 68 (V): -0.946 -0.095 -1.116 -1.456 0.311 -0.323 RESID 69 (A): -0.280 -0.362 0.202 -0.171 0.074 0.421 RESID 70 (D): -2.331 0.021 0.222 -0.053 -0.192 0.193 RESID 71 (A): 0.235 0.021 0.883 0.005 0.384 -0.463 RESID 72 (L): 0.999 0.056 0.332 0.764 -0.715 0.068 RESID 73 (K): 0.939 0.296 1.510 0.395 0.612 0.037 RESID 74 (Q): 0.453 -0.033 -0.492 0.427 -0.346 -0.263 RESID 75 (R): 0.670 -0.061 -0.884 0.228 1.380 -0.376 RESID 76 (A): 1.993 -0.023 -0.651 0.496 -0.372 0.844 RESID 77 (I): 2.347 0.189 ----- -0.277 1.512 -0.002 RESID 78 (P): ----- -0.144 -0.738 -0.198 0.642 ----- RESID 79 (F): -6.721 0.202 -0.739 0.006 -0.120 -0.508 RESID 80 (I): -5.718 -0.096 -0.594 -0.724 1.185 -0.744 RESID 81 (L): -2.451 0.438 -0.640 -0.090 3.374 -0.195 RESID 82 (H): -0.539 0.575 -1.273 -0.795 1.868 0.485 RESID 83 (T): -1.570 0.293 -2.074 -1.541 -1.922 -0.285 RESID 84 (G): 4.570 ----- 0.342 0.938 ----- -0.105 RESID 85 (D): 4.074 0.156 1.139 0.071 -1.483 0.694 RESID 86 (L): -0.323 -0.554 1.018 1.775 -2.123 -0.185 RESID 87 (D): -1.735 0.054 -0.257 -0.365 0.489 0.066 RESID 88 (R): -1.009 -0.023 -0.801 -0.010 -0.210 -0.255 RESID 89 (H): -0.533 0.259 -0.845 -0.170 0.791 -1.189 RESID 90 (G): -0.781 ----- 0.534 1.234 ----- 0.179 RESID 91 (E): 0.238 -0.041 -0.067 0.752 0.086 0.191 RESID 92 (L): 0.946 -0.044 0.136 -0.034 -0.123 -0.258 RESID 93 (L): 0.303 -0.018 -4.029 -0.111 -0.017 0.699 RESID 94 (R): -0.613 0.036 -0.356 -0.527 0.261 0.059 RESID 95 (K): 1.149 -0.022 -0.344 -0.681 -0.240 0.074 RESID 96 (I): 2.063 -0.145 0.262 -0.193 -0.093 0.458 RESID 97 (D): 1.456 0.172 -0.302 -0.908 -0.657 0.275 RESID 98 (A): 0.592 0.046 ----- -0.889 0.752 -0.416 RESID 99 (P): ----- -0.098 -0.794 -0.321 0.341 ----- RESID 100 (V): -1.713 0.279 1.026 -1.155 0.587 -0.003 RESID 101 (M): 0.536 0.031 -0.571 0.551 0.160 -0.046 RESID 102 (A): 1.139 -0.171 0.872 -0.155 -0.707 0.293 RESID 103 (K): -4.479 -0.769 ----- 0.131 2.166 -1.414 RESID 104 (P): ----- 0.086 -1.038 -0.681 1.969 ----- RESID 105 (A): -1.202 0.109 1.140 0.395 0.631 0.457 RESID 106 (D): -1.518 0.013 0.464 -0.204 -1.078 0.383 RESID 107 (T): 0.232 -0.506 0.032 0.498 -0.431 0.144 RESID 108 (S): -0.327 0.084 0.296 -0.196 -0.540 0.207 RESID 109 (D): 0.319 0.020 -0.041 -0.562 -0.201 -0.312 RESID 110 (V): 0.315 -0.509 -2.036 0.450 0.600 -0.735 RESID 111 (A): -3.125 0.603 -0.253 -0.178 -1.042 -0.149 RESID 112 (K): -2.683 -0.177 0.152 0.319 0.384 -0.068 RESID 113 (R): 1.632 -0.412 0.685 0.886 -0.036 -0.190 RESID 114 (A): -1.996 -0.237 -0.509 0.284 -1.291 0.656 RESID 115 (L): -3.741 0.013 0.869 0.364 -1.312 -0.321 RESID 116 (E): 0.181 0.004 -0.279 -0.198 0.605 -0.290 RESID 117 (M): -2.047 -0.144 0.220 -0.237 0.170 0.008 RESID 118 (C): -1.128 -0.069 -1.452 3.136 2.050 0.059 RESID 119 (G): 0.149 ----- -0.316 -0.247 ----- 0.544 RESID 120 (G): -0.488 ----- -0.894 0.770 ----- 0.234 RESID 121 (D): -2.776 -0.045 0.427 0.004 0.943 -0.248 RESID 122 (K): -0.983 0.013 1.484 -0.250 1.413 0.524 RESID 123 (E): 0.118 -0.032 ----- 0.844 -0.397 0.580 RESID 124 (P): ----- -0.040 -0.084 0.070 0.410 ----- DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 114 Average Difference: 0.550 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 131 Average Difference: -0.013 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 114 Average Difference: 0.209 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 123 Average Difference: 0.023 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 115 Average Difference: -0.283 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 114 Average Difference: 0.012 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 121.732 1.691 RESID 2 (A): HA 4.357 4.357 4.088 0.269 RESID 2 (A): C 177.811 177.811 177.011 0.800 RESID 2 (A): CA 52.652 52.652 52.855 -0.203 RESID 2 (A): CB 19.488 19.488 18.260 1.228 RESID 2 (A): H 7.983 7.983 8.364 -0.381 RESID 3 (M): N 119.390 119.390 117.357 2.033 RESID 3 (M): HA 4.482 4.482 4.713 -0.231 RESID 3 (M): C 176.569 176.569 176.971 -0.402 RESID 3 (M): CA 55.570 55.570 54.178 1.392 RESID 3 (M): CB 32.900 32.900 33.665 -0.765 RESID 3 (M): H 8.570 8.570 7.773 0.797 RESID 4 (G): N 110.130 110.130 107.612 2.518 RESID 4 (G): C 173.630 173.630 173.598 0.032 RESID 4 (G): CA 45.270 45.270 44.943 0.327 RESID 4 (G): H 8.370 8.370 8.437 -0.067 RESID 5 (M): N 121.570 121.570 117.152 4.418 RESID 5 (M): HA 4.780 4.780 4.189 0.591 RESID 5 (M): CA 53.630 53.630 55.862 -2.232 RESID 5 (M): CB 33.140 33.140 31.423 1.717 RESID 5 (M): H 8.210 8.210 7.803 0.407 RESID 6 (P): HA 4.505 4.505 4.660 -0.155 RESID 6 (P): C 174.520 174.520 175.829 -1.309 RESID 6 (P): CA 62.980 62.980 62.359 0.621 RESID 6 (P): CB 32.400 32.400 32.644 -0.244 RESID 7 (K): N 123.443 123.443 124.724 -1.281 RESID 7 (K): HA 5.000 5.000 4.705 0.295 RESID 7 (K): C 175.920 175.920 176.080 -0.160 RESID 7 (K): CA 54.911 54.911 55.288 -0.377 RESID 7 (K): CB 33.635 33.635 32.669 0.966 RESID 7 (K): H 9.675 9.675 9.310 0.365 RESID 8 (V): N 125.859 125.859 127.758 -1.899 RESID 8 (V): HA 4.723 4.723 4.972 -0.249 RESID 8 (V): C 174.630 174.630 174.215 0.415 RESID 8 (V): CA 59.726 59.726 61.210 -1.484 RESID 8 (V): CB 34.991 34.991 33.172 1.819 RESID 8 (V): H 8.851 8.851 9.125 -0.274 RESID 9 (L): N 127.114 127.114 129.705 -2.591 RESID 9 (L): HA 5.190 5.190 4.983 0.207 RESID 9 (L): C 174.090 174.090 174.674 -0.584 RESID 9 (L): CA 53.090 53.090 53.216 -0.126 RESID 9 (L): CB 45.007 45.007 44.176 0.831 RESID 9 (L): H 7.881 7.881 8.714 -0.833 RESID 10 (V): N 128.024 128.024 128.295 -0.271 RESID 10 (V): HA 4.647 4.647 4.481 0.166 RESID 10 (V): C 172.900 172.900 174.142 -1.242 RESID 10 (V): CA 61.206 61.206 62.226 -1.020 RESID 10 (V): CB 34.541 34.541 33.206 1.335 RESID 10 (V): H 8.952 8.952 9.219 -0.267 RESID 11 (L): N 128.979 128.979 129.756 -0.777 RESID 11 (L): HA 5.504 5.504 5.406 0.098 RESID 11 (L): C 174.450 174.450 175.134 -0.684 RESID 11 (L): CA 52.328 52.328 52.987 -0.659 RESID 11 (L): CB 45.000 45.000 41.678 3.322 RESID 11 (L): H 8.433 8.433 9.188 -0.755 RESID 12 (E): N 128.158 128.158 123.858 4.300 RESID 12 (E): HA 4.294 4.294 4.610 -0.316 RESID 12 (E): C 173.120 173.120 174.764 -1.644 RESID 12 (E): CA 56.964 56.964 55.977 0.987 RESID 12 (E): CB 32.201 32.201 32.520 -0.320 RESID 12 (E): H 8.532 8.532 8.685 -0.153 RESID 13 (D): N 123.077 123.077 125.989 -2.912 RESID 13 (D): HA 4.659 4.659 4.625 0.034 RESID 13 (D): C 176.090 176.090 176.534 -0.444 RESID 13 (D): CA 55.140 55.140 55.391 -0.251 RESID 13 (D): CB 40.524 40.524 41.568 -1.044 RESID 13 (D): H 8.803 8.803 8.734 0.069 RESID 14 (E): N 126.685 126.685 121.276 5.409 RESID 14 (E): HA 4.809 4.809 4.579 0.230 RESID 14 (E): CA 54.574 54.574 54.630 -0.056 RESID 14 (E): CB 29.310 29.310 29.651 -0.341 RESID 14 (E): H 10.077 10.077 8.590 1.487 RESID 15 (P): HA 4.273 4.273 4.176 0.097 RESID 15 (P): C 179.110 179.110 178.114 0.996 RESID 15 (P): CA 65.472 65.472 65.668 -0.196 RESID 15 (P): CB 32.462 32.462 31.788 0.674 RESID 16 (L): N 118.358 118.358 118.745 -0.387 RESID 16 (L): HA 4.131 4.131 4.132 -0.001 RESID 16 (L): C 179.260 179.260 178.495 0.765 RESID 16 (L): CA 58.306 58.306 58.185 0.121 RESID 16 (L): CB 41.731 41.731 41.335 0.396 RESID 16 (L): H 8.851 8.851 8.137 0.714 RESID 17 (I): N 117.680 117.680 119.229 -1.549 RESID 17 (I): HA 3.832 3.832 3.609 0.223 RESID 17 (I): C 178.230 178.230 178.018 0.212 RESID 17 (I): CA 63.344 63.344 65.048 -1.704 RESID 17 (I): CB 36.564 36.564 37.407 -0.844 RESID 17 (I): H 6.886 6.886 7.428 -0.542 RESID 18 (A): N 122.321 122.321 122.835 -0.514 RESID 18 (A): HA 3.720 3.720 3.941 -0.221 RESID 18 (A): C 178.900 178.900 179.382 -0.482 RESID 18 (A): CA 55.890 55.890 55.386 0.504 RESID 18 (A): CB 18.165 18.165 18.262 -0.097 RESID 18 (A): H 7.988 7.988 8.566 -0.578 RESID 19 (M): N 115.807 115.807 118.375 -2.568 RESID 19 (M): HA 3.999 3.999 4.090 -0.090 RESID 19 (M): C 177.180 177.180 177.957 -0.777 RESID 19 (M): CA 58.144 58.144 58.850 -0.706 RESID 19 (M): CB 32.852 32.852 32.657 0.195 RESID 19 (M): H 8.204 8.204 8.531 -0.327 RESID 20 (N): N 117.843 117.843 119.142 -1.299 RESID 20 (N): HA 4.545 4.545 4.645 -0.100 RESID 20 (N): C 179.590 179.590 178.266 1.324 RESID 20 (N): CA 56.222 56.222 56.103 0.119 RESID 20 (N): CB 38.005 38.005 38.528 -0.523 RESID 20 (N): H 7.839 7.839 8.059 -0.220 RESID 21 (L): N 121.749 121.749 121.479 0.270 RESID 21 (L): HA 4.055 4.055 4.059 -0.004 RESID 21 (L): C 177.750 177.750 178.750 -1.000 RESID 21 (L): CA 58.268 58.268 58.359 -0.091 RESID 21 (L): CB 42.605 42.605 41.898 0.707 RESID 21 (L): H 8.601 8.601 8.692 -0.091 RESID 22 (Q): N 120.991 120.991 119.551 1.440 RESID 22 (Q): HA 3.935 3.935 3.933 0.002 RESID 22 (Q): C 178.070 178.070 178.580 -0.510 RESID 22 (Q): CA 60.463 60.463 59.424 1.039 RESID 22 (Q): CB 26.902 26.902 28.508 -1.605 RESID 22 (Q): H 8.749 8.749 8.238 0.511 RESID 23 (Y): N 117.446 117.446 118.430 -0.984 RESID 23 (Y): HA 4.517 4.517 4.655 -0.138 RESID 23 (Y): C 178.210 178.210 178.389 -0.179 RESID 23 (Y): CA 59.425 59.425 59.568 -0.143 RESID 23 (Y): CB 36.975 36.975 37.711 -0.736 RESID 23 (Y): H 8.450 8.450 8.386 0.064 RESID 24 (A): N 121.627 121.627 123.153 -1.526 RESID 24 (A): HA 4.100 4.100 4.009 0.091 RESID 24 (A): C 180.910 180.910 179.302 1.608 RESID 24 (A): CA 55.060 55.060 55.009 0.051 RESID 24 (A): CB 18.070 18.070 18.078 -0.008 RESID 24 (A): H 7.765 7.765 7.911 -0.146 RESID 25 (F): N 115.589 115.589 117.613 -2.024 RESID 25 (F): HA 3.940 3.940 4.112 -0.172 RESID 25 (F): C 179.090 179.090 178.448 0.642 RESID 25 (F): CA 63.453 63.453 62.524 0.929 RESID 25 (F): CB 39.484 39.484 38.874 0.610 RESID 25 (F): H 8.348 8.348 8.579 -0.231 RESID 26 (E): N 121.198 121.198 119.769 1.429 RESID 26 (E): HA 4.429 4.429 4.416 0.013 RESID 26 (E): C 181.680 181.680 179.568 2.112 RESID 26 (E): CA 59.737 59.737 58.815 0.923 RESID 26 (E): CB 28.925 28.925 29.479 -0.554 RESID 26 (E): H 8.822 8.822 8.266 0.556 RESID 27 (D): N 121.846 121.846 120.397 1.449 RESID 27 (D): HA 4.468 4.468 4.484 -0.016 RESID 27 (D): C 177.880 177.880 177.432 0.448 RESID 27 (D): CA 56.996 56.996 56.688 0.308 RESID 27 (D): CB 40.640 40.640 40.904 -0.264 RESID 27 (D): H 8.424 8.424 8.152 0.272 RESID 28 (E): N 115.759 115.759 116.138 -0.379 RESID 28 (E): HA 4.331 4.331 4.355 -0.024 RESID 28 (E): C 176.460 176.460 176.968 -0.508 RESID 28 (E): CA 55.395 55.395 56.040 -0.645 RESID 28 (E): CB 30.264 30.264 29.634 0.630 RESID 28 (E): H 7.170 7.170 7.618 -0.448 RESID 29 (G): N 106.899 106.899 107.510 -0.611 RESID 29 (G): C 173.160 173.160 172.816 0.344 RESID 29 (G): CA 45.589 45.589 45.427 0.162 RESID 29 (G): H 7.889 7.889 7.828 0.061 RESID 30 (A): N 121.007 121.007 120.402 0.605 RESID 30 (A): HA 4.680 4.680 4.680 -0.000 RESID 30 (A): C 175.880 175.880 174.964 0.916 RESID 30 (A): CA 50.666 50.666 50.957 -0.291 RESID 30 (A): CB 21.882 21.882 22.194 -0.312 RESID 30 (A): H 7.743 7.743 7.600 0.143 RESID 31 (E): N 120.065 120.065 120.136 -0.071 RESID 31 (E): HA 4.664 4.664 4.710 -0.046 RESID 31 (E): C 175.430 175.430 174.444 0.986 RESID 31 (E): CA 55.136 55.136 55.365 -0.229 RESID 31 (E): CB 32.126 32.126 32.283 -0.157 RESID 31 (E): H 8.595 8.595 8.574 0.021 RESID 32 (V): N 123.414 123.414 125.285 -1.871 RESID 32 (V): HA 4.787 4.787 4.739 0.048 RESID 32 (V): C 175.290 175.290 175.543 -0.253 RESID 32 (V): CA 60.802 60.802 60.621 0.181 RESID 32 (V): CB 34.991 34.991 33.808 1.183 RESID 32 (V): H 8.872 8.872 8.485 0.387 RESID 33 (V): N 128.158 128.158 128.106 0.052 RESID 33 (V): HA 4.226 4.226 4.342 -0.116 RESID 33 (V): C 173.830 173.830 174.434 -0.604 RESID 33 (V): CA 60.990 60.990 60.582 0.408 RESID 33 (V): CB 33.736 33.736 33.287 0.449 RESID 33 (V): H 9.042 9.042 9.258 -0.216 RESID 34 (V): N 126.239 126.239 127.856 -1.617 RESID 34 (V): HA 4.751 4.751 4.182 0.569 RESID 34 (V): C 175.100 175.100 175.136 -0.036 RESID 34 (V): CA 61.389 61.389 61.724 -0.335 RESID 34 (V): CB 33.193 33.193 32.114 1.079 RESID 34 (V): H 8.522 8.522 8.643 -0.121 RESID 35 (A): N 129.955 129.955 129.607 0.348 RESID 35 (A): HA 4.682 4.682 5.048 -0.366 RESID 35 (A): C 174.380 174.380 175.857 -1.477 RESID 35 (A): CA 50.154 50.154 49.894 0.260 RESID 35 (A): CB 22.922 22.922 22.681 0.241 RESID 35 (A): H 9.388 9.388 8.960 0.428 RESID 36 (A): N 121.011 121.011 125.473 -4.462 RESID 36 (A): HA 4.632 4.632 4.721 -0.089 RESID 36 (A): C 176.490 176.490 176.830 -0.340 RESID 36 (A): CA 51.778 51.778 52.718 -0.940 RESID 36 (A): CB 21.506 21.506 20.324 1.182 RESID 36 (A): H 8.539 8.539 9.490 -0.951 RESID 37 (T): N 102.880 102.880 108.199 -5.319 RESID 37 (T): HA 4.620 4.620 4.555 0.065 RESID 37 (T): C 174.710 174.710 175.470 -0.760 RESID 37 (T): CA 57.520 57.520 59.768 -2.248 RESID 37 (T): CB 72.972 72.972 72.264 0.708 RESID 37 (T): H 7.019 7.019 7.365 -0.346 RESID 38 (C): N 120.553 120.553 121.083 -0.530 RESID 38 (C): HA 3.677 3.677 4.075 -0.398 RESID 38 (C): C 176.020 176.020 176.902 -0.882 RESID 38 (C): CA 63.179 63.179 63.721 -0.542 RESID 38 (C): CB 26.317 26.317 27.496 -1.179 RESID 38 (C): H 9.398 9.398 8.909 0.489 RESID 39 (E): N 118.521 118.521 120.201 -1.680 RESID 39 (E): HA 3.829 3.829 3.932 -0.103 RESID 39 (E): C 179.470 179.470 179.153 0.317 RESID 39 (E): CA 60.594 60.594 59.767 0.827 RESID 39 (E): CB 28.963 28.963 29.199 -0.236 RESID 39 (E): H 8.960 8.960 8.602 0.358 RESID 40 (Q): N 118.602 118.602 118.914 -0.312 RESID 40 (Q): HA 4.021 4.021 3.997 0.024 RESID 40 (Q): C 176.211 176.211 178.413 -2.202 RESID 40 (Q): CA 58.306 58.306 58.654 -0.348 RESID 40 (Q): CB 28.925 28.925 28.570 0.355 RESID 40 (Q): H 7.855 7.855 8.032 -0.177 RESID 41 (A): N 122.395 122.395 123.306 -0.911 RESID 41 (A): HA 3.735 3.735 3.948 -0.213 RESID 41 (A): C 178.440 178.440 179.461 -1.021 RESID 41 (A): CA 55.178 55.178 55.299 -0.121 RESID 41 (A): CB 19.872 19.872 18.412 1.460 RESID 41 (A): H 8.009 8.009 7.854 0.154 RESID 42 (L): N 116.832 116.832 118.210 -1.378 RESID 42 (L): HA 3.875 3.875 3.839 0.036 RESID 42 (L): C 180.080 180.080 179.130 0.950 RESID 42 (L): CA 58.011 58.011 57.620 0.391 RESID 42 (L): CB 40.961 40.961 41.258 -0.297 RESID 42 (L): H 8.497 8.497 8.596 -0.099 RESID 43 (K): N 121.087 121.087 120.045 1.042 RESID 43 (K): HA 4.065 4.065 3.965 0.100 RESID 43 (K): C 178.500 178.500 178.978 -0.478 RESID 43 (K): CA 59.256 59.256 59.099 0.157 RESID 43 (K): CB 32.295 32.295 31.939 0.355 RESID 43 (K): H 7.593 7.593 7.734 -0.141 RESID 44 (S): N 115.150 115.150 115.359 -0.209 RESID 44 (S): HA 4.130 4.130 4.231 -0.101 RESID 44 (S): C 176.430 176.430 176.846 -0.416 RESID 44 (S): CA 62.900 62.900 61.459 1.441 RESID 44 (S): CB 62.900 62.900 62.888 0.012 RESID 44 (S): H 8.100 8.100 7.904 0.196 RESID 45 (L): N 120.050 120.050 122.432 -2.382 RESID 45 (L): HA 4.121 4.121 3.997 0.124 RESID 45 (L): C 177.260 177.260 177.509 -0.249 RESID 45 (L): CA 56.770 56.770 57.665 -0.895 RESID 45 (L): CB 42.389 42.389 41.849 0.540 RESID 45 (L): H 8.050 8.050 8.313 -0.263 RESID 46 (A): N 119.940 119.940 119.311 0.629 RESID 46 (A): HA 4.093 4.093 4.067 0.026 RESID 46 (A): C 179.310 179.310 179.592 -0.282 RESID 46 (A): CA 54.126 54.126 54.357 -0.231 RESID 46 (A): CB 18.412 18.412 18.508 -0.095 RESID 46 (A): H 7.360 7.360 7.377 -0.017 RESID 47 (D): N 115.277 115.277 119.022 -3.745 RESID 47 (D): HA 4.610 4.610 4.556 0.054 RESID 47 (D): C 175.930 175.930 176.839 -0.909 RESID 47 (D): CA 55.087 55.087 55.959 -0.872 RESID 47 (D): CB 42.364 42.364 41.771 0.593 RESID 47 (D): H 7.583 7.583 8.310 -0.727 RESID 48 (N): N 116.977 116.977 116.486 0.491 RESID 48 (N): HA 5.219 5.219 5.136 0.083 RESID 48 (N): CA 51.096 51.096 51.028 0.068 RESID 48 (N): CB 42.381 42.381 40.044 2.337 RESID 48 (N): H 7.727 7.727 8.298 -0.571 RESID 49 (P): HA 4.551 4.551 4.620 -0.069 RESID 49 (P): C 174.890 174.890 175.461 -0.571 RESID 49 (P): CA 62.093 62.093 62.172 -0.079 RESID 49 (P): CB 29.940 29.940 31.047 -1.107 RESID 50 (I): N 122.280 122.280 123.199 -0.919 RESID 50 (I): HA 3.908 3.908 3.982 -0.074 RESID 50 (I): C 174.840 174.840 176.673 -1.833 RESID 50 (I): CA 58.580 58.580 61.027 -2.447 RESID 50 (I): CB 38.850 38.850 36.885 1.965 RESID 50 (I): H 7.420 7.420 7.856 -0.436 RESID 51 (D): N 123.770 123.770 127.849 -4.079 RESID 51 (D): HA 4.749 4.749 4.721 0.028 RESID 51 (D): C 175.114 175.114 175.902 -0.788 RESID 51 (D): CA 56.930 56.930 56.110 0.820 RESID 51 (D): CB 44.360 44.360 43.046 1.314 RESID 51 (D): H 9.310 9.310 8.754 0.556 RESID 52 (V): N 114.454 114.454 118.309 -3.855 RESID 52 (V): HA 4.874 4.874 4.872 0.002 RESID 52 (V): C 171.129 171.129 172.998 -1.869 RESID 52 (V): CA 59.850 59.850 60.135 -0.285 RESID 52 (V): CB 32.980 32.980 35.884 -2.904 RESID 52 (V): H 7.580 7.580 7.622 -0.042 RESID 53 (A): N 124.620 124.620 126.718 -2.098 RESID 53 (A): HA 5.665 5.665 5.306 0.359 RESID 53 (A): C 175.100 175.100 175.105 -0.005 RESID 53 (A): CA 49.810 49.810 50.034 -0.224 RESID 53 (A): CB 25.750 25.750 22.856 2.894 RESID 53 (A): H 7.780 7.780 8.675 -0.895 RESID 54 (V): N 118.950 118.950 116.999 1.951 RESID 54 (V): HA 4.647 4.647 4.906 -0.259 RESID 54 (V): C 174.020 174.020 174.078 -0.058 RESID 54 (V): CA 61.580 61.580 60.553 1.027 RESID 54 (V): CB 34.320 34.320 33.560 0.760 RESID 54 (V): H 8.730 8.730 9.008 -0.278 RESID 55 (L): N 124.820 124.820 128.674 -3.854 RESID 55 (L): HA 4.953 4.953 4.666 0.287 RESID 55 (L): C 176.110 176.110 175.890 0.220 RESID 55 (L): CA 53.540 53.540 53.923 -0.383 RESID 55 (L): CB 42.690 42.690 42.098 0.592 RESID 55 (L): H 9.240 9.240 9.265 -0.025 RESID 56 (D): N 124.220 124.220 126.839 -2.619 RESID 56 (D): HA 5.629 5.629 4.935 0.694 RESID 56 (D): C 174.460 174.460 176.996 -2.536 RESID 56 (D): CA 52.930 52.930 54.800 -1.870 RESID 56 (D): CB 43.400 43.400 40.089 3.311 RESID 56 (D): H 8.360 8.360 8.713 -0.353 RESID 57 (V): N 119.581 119.581 121.465 -1.884 RESID 57 (V): HA 4.239 4.239 3.637 0.602 RESID 57 (V): C 175.480 175.480 176.839 -1.359 RESID 57 (V): CA 64.564 64.564 65.374 -0.810 RESID 57 (V): CB 32.520 32.520 31.523 0.997 RESID 57 (V): H 7.022 7.022 7.783 -0.761 RESID 58 (N): N 114.490 114.490 116.811 -2.321 RESID 58 (N): HA 4.693 4.693 4.567 0.126 RESID 58 (N): C 173.400 173.400 175.727 -2.327 RESID 58 (N): CA 53.570 53.570 52.923 0.647 RESID 58 (N): CB 38.820 38.820 37.322 1.498 RESID 58 (N): H 8.600 8.600 8.286 0.314 RESID 59 (L): N 130.670 130.670 120.551 10.119 RESID 59 (L): HA 4.647 4.647 4.358 0.289 RESID 59 (L): C 175.340 175.340 177.657 -2.317 RESID 59 (L): CA 53.550 53.550 55.803 -2.253 RESID 59 (L): CB 41.430 41.430 42.468 -1.038 RESID 59 (L): H 8.260 8.260 8.103 0.157 RESID 60 (G): N 109.030 109.030 103.999 5.031 RESID 60 (G): CA 44.610 44.610 45.257 -0.647 RESID 60 (G): H 7.860 7.860 7.604 0.256 RESID 61 (P): HA 4.385 4.385 4.291 0.094 RESID 61 (P): C 177.960 177.960 177.600 0.360 RESID 61 (P): CA 64.888 64.888 65.180 -0.292 RESID 61 (P): CB 32.070 32.070 32.323 -0.253 RESID 62 (K): N 115.984 115.984 113.646 2.338 RESID 62 (K): HA 4.524 4.524 4.530 -0.006 RESID 62 (K): C 175.810 175.810 175.869 -0.059 RESID 62 (K): CA 55.444 55.444 56.105 -0.661 RESID 62 (K): CB 33.216 33.216 33.242 -0.026 RESID 62 (K): H 8.625 8.625 7.921 0.704 RESID 63 (S): N 113.432 113.432 117.070 -3.638 RESID 63 (S): HA 4.609 4.609 4.335 0.274 RESID 63 (S): C 172.560 172.560 173.321 -0.761 RESID 63 (S): CA 57.715 57.715 59.591 -1.876 RESID 63 (S): CB 64.866 64.866 63.249 1.617 RESID 63 (S): H 7.389 7.389 7.905 -0.516 RESID 64 (H): N 122.580 122.580 118.629 3.951 RESID 64 (H): HA 5.833 5.833 5.370 0.463 RESID 64 (H): C 176.210 176.210 175.419 0.791 RESID 64 (H): CA 54.006 54.006 54.005 0.000 RESID 64 (H): CB 34.092 34.092 32.987 1.105 RESID 64 (H): H 7.762 7.762 7.814 -0.052 RESID 65 (C): N 111.478 111.478 122.556 -11.078 RESID 65 (C): HA 4.342 4.342 4.502 -0.160 RESID 65 (C): C 175.881 175.881 175.166 0.715 RESID 65 (C): CA 57.980 57.980 59.087 -1.107 RESID 65 (C): CB 29.790 29.790 26.060 3.730 RESID 65 (C): H 7.946 7.946 8.394 -0.448 RESID 66 (G): N 120.340 120.340 112.265 8.075 RESID 66 (G): CA 48.880 48.880 46.177 2.703 RESID 66 (G): H 11.290 11.290 8.122 3.168 RESID 67 (P): HA 4.386 4.386 4.277 0.109 RESID 67 (P): C 179.860 179.860 178.060 1.800 RESID 67 (P): CA 65.388 65.388 65.198 0.190 RESID 67 (P): CB 32.970 32.970 31.482 1.488 RESID 68 (V): N 116.564 116.564 117.158 -0.594 RESID 68 (V): HA 3.494 3.494 3.585 -0.091 RESID 68 (V): C 176.350 176.350 177.349 -0.999 RESID 68 (V): CA 64.839 64.839 66.136 -1.297 RESID 68 (V): CB 31.396 31.396 31.145 0.251 RESID 68 (V): H 7.471 7.471 7.886 -0.415 RESID 69 (A): N 122.825 122.825 123.287 -0.462 RESID 69 (A): HA 3.085 3.085 3.301 -0.216 RESID 69 (A): C 179.280 179.280 179.274 0.006 RESID 69 (A): CA 55.209 55.209 55.259 -0.050 RESID 69 (A): CB 18.141 18.141 18.116 0.025 RESID 69 (A): H 7.880 7.880 7.784 0.096 RESID 70 (D): N 116.269 116.269 118.848 -2.579 RESID 70 (D): HA 4.314 4.314 4.314 0.000 RESID 70 (D): C 178.300 178.300 178.299 0.001 RESID 70 (D): CA 57.530 57.530 57.643 -0.113 RESID 70 (D): CB 40.582 40.582 40.579 0.003 RESID 70 (D): H 8.316 8.316 7.942 0.374 RESID 71 (A): N 122.771 122.771 122.890 -0.119 RESID 71 (A): HA 4.045 4.045 4.026 0.019 RESID 71 (A): C 180.700 180.700 179.875 0.825 RESID 71 (A): CA 55.062 55.062 55.038 0.024 RESID 71 (A): CB 18.675 18.675 18.316 0.359 RESID 71 (A): H 7.156 7.156 7.882 -0.726 RESID 72 (L): N 119.021 119.021 118.145 0.876 RESID 72 (L): HA 3.824 3.824 3.813 0.011 RESID 72 (L): C 179.560 179.560 179.366 0.194 RESID 72 (L): CA 58.351 58.351 57.609 0.742 RESID 72 (L): CB 40.437 40.437 41.249 -0.812 RESID 72 (L): H 8.250 8.250 8.262 -0.012 RESID 73 (K): N 120.087 120.087 119.438 0.649 RESID 73 (K): HA 4.431 4.431 4.092 0.339 RESID 73 (K): C 181.310 181.310 179.992 1.318 RESID 73 (K): CA 59.307 59.307 59.788 -0.481 RESID 73 (K): CB 32.404 32.404 32.169 0.235 RESID 73 (K): H 8.383 8.383 8.262 0.121 RESID 74 (Q): N 118.982 118.982 118.607 0.375 RESID 74 (Q): HA 4.074 4.074 4.156 -0.082 RESID 74 (Q): C 177.620 177.620 177.756 -0.136 RESID 74 (Q): CA 58.834 58.834 58.282 0.552 RESID 74 (Q): CB 28.505 28.505 28.515 -0.010 RESID 74 (Q): H 8.015 8.015 8.143 -0.128 RESID 75 (R): N 116.770 116.770 116.198 0.572 RESID 75 (R): HA 4.272 4.272 4.450 -0.178 RESID 75 (R): C 174.310 174.310 175.136 -0.826 RESID 75 (R): CA 55.950 55.950 55.313 0.637 RESID 75 (R): CB 31.780 31.780 30.556 1.224 RESID 75 (R): H 7.240 7.240 7.476 -0.236 RESID 76 (A): N 122.020 122.020 121.075 0.945 RESID 76 (A): HA 4.050 4.050 4.073 -0.023 RESID 76 (A): C 176.240 176.240 177.302 -1.062 RESID 76 (A): CA 53.170 53.170 52.953 0.216 RESID 76 (A): CB 16.650 16.650 17.273 -0.623 RESID 76 (A): H 8.065 8.065 7.501 0.564 RESID 77 (I): N 122.300 122.300 120.004 2.296 RESID 77 (I): HA 4.502 4.502 4.314 0.188 RESID 77 (I): CA 58.610 58.610 58.844 -0.234 RESID 77 (I): CB 40.000 40.000 39.160 0.841 RESID 77 (I): H 8.080 8.080 8.192 -0.112 RESID 78 (P): HA 4.454 4.454 4.596 -0.142 RESID 78 (P): C 174.680 174.680 175.452 -0.772 RESID 78 (P): CA 62.622 62.622 62.663 -0.041 RESID 78 (P): CB 32.772 32.772 32.219 0.553 RESID 79 (F): N 109.800 109.800 116.388 -6.588 RESID 79 (F): HA 5.656 5.656 5.581 0.075 RESID 79 (F): C 172.780 172.780 173.607 -0.827 RESID 79 (F): CA 55.612 55.612 55.680 -0.068 RESID 79 (F): CB 42.181 42.181 42.324 -0.143 RESID 79 (F): H 7.463 7.463 7.920 -0.457 RESID 80 (I): N 114.746 114.746 120.309 -5.563 RESID 80 (I): HA 4.545 4.545 4.607 -0.062 RESID 80 (I): C 174.750 174.750 175.234 -0.484 RESID 80 (I): CA 58.914 58.914 59.752 -0.838 RESID 80 (I): CB 43.079 43.079 41.932 1.147 RESID 80 (I): H 8.024 8.024 8.303 -0.279 RESID 81 (L): N 124.450 124.450 126.815 -2.365 RESID 81 (L): HA 5.470 5.470 5.049 0.421 RESID 81 (L): C 175.620 175.620 176.090 -0.470 RESID 81 (L): CA 53.345 53.345 53.124 0.221 RESID 81 (L): CB 43.304 43.304 39.920 3.384 RESID 81 (L): H 8.935 8.935 9.043 -0.108 RESID 82 (H): N 126.167 126.167 126.788 -0.621 RESID 82 (H): HA 5.880 5.880 5.404 0.476 RESID 82 (H): C 172.730 172.730 174.480 -1.750 RESID 82 (H): CA 52.947 52.947 54.184 -1.236 RESID 82 (H): CB 31.171 31.171 30.588 0.583 RESID 82 (H): H 8.828 8.828 8.585 0.243 RESID 83 (T): N 114.001 114.001 120.587 -6.586 RESID 83 (T): HA 5.305 5.305 4.436 0.869 RESID 83 (T): C 172.800 172.800 173.534 -0.734 RESID 83 (T): CA 58.807 58.807 61.529 -2.722 RESID 83 (T): CB 69.366 69.366 70.978 -1.612 RESID 83 (T): H 7.252 7.252 8.557 -1.306 RESID 84 (G): N 115.666 115.666 111.785 3.881 RESID 84 (G): C 173.764 173.764 173.816 -0.052 RESID 84 (G): CA 45.284 45.284 45.040 0.244 RESID 84 (G): H 8.483 8.483 8.494 -0.011 RESID 85 (D): N 123.490 123.490 121.420 2.070 RESID 85 (D): HA 4.982 4.982 4.842 0.140 RESID 85 (D): C 175.829 175.829 176.137 -0.308 RESID 85 (D): CA 53.420 53.420 53.604 -0.184 RESID 85 (D): CB 41.560 41.560 41.070 0.490 RESID 85 (D): H 8.510 8.510 7.768 0.742 RESID 86 (L): N 122.010 122.010 126.988 -4.978 RESID 86 (L): HA 3.997 3.997 4.465 -0.468 RESID 86 (L): C 178.242 178.242 178.037 0.205 RESID 86 (L): CA 57.410 57.410 57.069 0.341 RESID 86 (L): CB 42.000 42.000 42.481 -0.481 RESID 86 (L): H 8.210 8.210 8.214 -0.004 RESID 87 (D): N 117.260 117.260 119.836 -2.576 RESID 87 (D): HA 4.535 4.535 4.358 0.177 RESID 87 (D): C 178.351 178.351 178.484 -0.133 RESID 87 (D): CA 56.010 56.010 57.148 -1.137 RESID 87 (D): CB 41.400 41.400 40.746 0.654 RESID 87 (D): H 8.290 8.290 8.559 -0.269 RESID 88 (R): N 120.750 120.750 117.913 2.837 RESID 88 (R): HA 4.015 4.015 4.072 -0.057 RESID 88 (R): C 177.300 177.300 176.696 0.604 RESID 88 (R): CA 58.340 58.340 57.692 0.648 RESID 88 (R): CB 30.460 30.460 30.159 0.301 RESID 88 (R): H 8.040 8.040 8.377 -0.337 RESID 89 (H): N 115.580 115.580 116.022 -0.442 RESID 89 (H): HA 5.026 5.026 4.824 0.202 RESID 89 (H): C 175.670 175.670 175.256 0.414 RESID 89 (H): CA 55.300 55.300 55.123 0.177 RESID 89 (H): CB 29.890 29.890 30.820 -0.930 RESID 89 (H): H 7.900 7.900 7.964 -0.064 RESID 90 (G): N 108.320 108.320 108.856 -0.536 RESID 90 (G): C 175.880 175.880 175.339 0.541 RESID 90 (G): CA 48.310 48.310 47.135 1.175 RESID 90 (G): H 7.790 7.790 7.720 0.070 RESID 91 (E): N 120.490 120.490 121.108 -0.618 RESID 91 (E): HA 4.043 4.043 3.967 0.076 RESID 91 (E): C 178.410 178.410 178.679 -0.269 RESID 91 (E): CA 59.200 59.200 58.889 0.311 RESID 91 (E): CB 29.240 29.240 28.825 0.415 RESID 91 (E): H 8.580 8.580 8.361 0.219 RESID 92 (L): N 121.740 121.740 120.817 0.923 RESID 92 (L): HA 4.048 4.048 4.035 0.013 RESID 92 (L): C 178.630 178.630 178.452 0.178 RESID 92 (L): CA 57.690 57.690 57.962 -0.272 RESID 92 (L): CB 41.820 41.820 41.825 -0.006 RESID 92 (L): H 7.690 7.690 7.833 -0.143 RESID 93 (L): N 117.310 117.310 118.818 -1.508 RESID 93 (L): HA 3.881 3.881 3.847 0.034 RESID 93 (L): C 174.967 174.967 179.109 -4.142 RESID 93 (L): CA 57.940 57.940 58.076 -0.136 RESID 93 (L): CB 40.640 40.640 41.121 -0.481 RESID 93 (L): H 8.160 8.160 8.017 0.143 RESID 94 (R): N 117.940 117.940 118.984 -1.044 RESID 94 (R): HA 4.120 4.120 4.065 0.055 RESID 94 (R): C 177.870 177.870 178.224 -0.354 RESID 94 (R): CA 58.450 58.450 59.249 -0.799 RESID 94 (R): CB 30.370 30.370 29.971 0.399 RESID 94 (R): H 7.770 7.770 8.304 -0.534 RESID 95 (K): N 118.380 118.380 118.490 -0.110 RESID 95 (K): HA 4.160 4.160 4.113 0.047 RESID 95 (K): C 177.730 177.730 178.388 -0.658 RESID 95 (K): CA 57.600 57.600 58.753 -1.153 RESID 95 (K): CB 32.770 32.770 32.757 0.013 RESID 95 (K): H 7.640 7.640 7.572 0.068 RESID 96 (I): N 120.160 120.160 118.703 1.457 RESID 96 (I): HA 3.781 3.781 3.871 -0.090 RESID 96 (I): C 175.840 175.840 175.827 0.013 RESID 96 (I): CA 63.720 63.720 64.332 -0.612 RESID 96 (I): CB 38.670 38.670 38.643 0.027 RESID 96 (I): H 7.980 7.980 7.558 0.422 RESID 97 (D): N 120.510 120.510 119.304 1.206 RESID 97 (D): HA 4.380 4.380 4.200 0.180 RESID 97 (D): C 173.580 173.580 174.106 -0.526 RESID 97 (D): CA 54.300 54.300 55.147 -0.847 RESID 97 (D): CB 39.490 39.490 40.083 -0.593 RESID 97 (D): H 8.160 8.160 8.313 -0.153 RESID 98 (A): N 123.800 123.800 122.578 1.222 RESID 98 (A): HA 4.550 4.550 4.616 -0.066 RESID 98 (A): CA 49.860 49.860 50.278 -0.418 RESID 98 (A): CB 21.070 21.070 20.266 0.804 RESID 98 (A): H 7.680 7.680 7.983 -0.303 RESID 99 (P): HA 4.370 4.370 4.409 -0.039 RESID 99 (P): C 174.760 174.760 175.419 -0.659 RESID 99 (P): CA 62.950 62.950 63.551 -0.601 RESID 99 (P): CB 32.310 32.310 31.858 0.452 RESID 100 (V): N 120.490 120.490 122.140 -1.650 RESID 100 (V): HA 4.832 4.832 4.746 0.086 RESID 100 (V): C 176.650 176.650 175.749 0.901 RESID 100 (V): CA 60.450 60.450 61.800 -1.350 RESID 100 (V): CB 34.830 34.830 34.682 0.148 RESID 100 (V): H 8.270 8.270 8.275 -0.005 RESID 101 (M): N 127.420 127.420 127.083 0.337 RESID 101 (M): HA 4.705 4.705 4.795 -0.090 RESID 101 (M): C 174.490 174.490 174.979 -0.489 RESID 101 (M): CA 54.730 54.730 54.200 0.530 RESID 101 (M): CB 34.560 34.560 34.748 -0.188 RESID 101 (M): H 9.240 9.240 9.246 -0.006 RESID 102 (A): N 128.590 128.590 127.913 0.677 RESID 102 (A): HA 4.608 4.608 4.879 -0.271 RESID 102 (A): C 177.935 177.935 177.536 0.399 RESID 102 (A): CA 51.930 51.930 51.607 0.323 RESID 102 (A): CB 19.040 19.040 19.846 -0.806 RESID 102 (A): H 8.760 8.760 8.503 0.257 RESID 103 (K): N 120.200 120.200 122.472 -2.272 RESID 103 (K): HA 4.284 4.284 4.776 -0.492 RESID 103 (K): CA 54.370 54.370 54.529 -0.159 RESID 103 (K): CB 34.190 34.190 32.282 1.908 RESID 103 (K): H 7.300 7.300 8.130 -0.830 RESID 104 (P): HA 4.611 4.611 4.540 0.071 RESID 104 (P): C 174.980 174.980 175.456 -0.476 RESID 104 (P): CA 62.626 62.626 62.669 -0.043 RESID 104 (P): CB 33.867 33.867 32.340 1.527 RESID 105 (A): N 125.082 125.082 125.237 -0.155 RESID 105 (A): HA 4.576 4.576 4.504 0.072 RESID 105 (A): C 176.890 176.890 176.050 0.840 RESID 105 (A): CA 51.177 51.177 51.446 -0.269 RESID 105 (A): CB 21.735 21.735 21.695 0.040 RESID 105 (A): H 8.668 8.668 8.257 0.411 RESID 106 (D): N 122.306 122.306 122.971 -0.665 RESID 106 (D): HA 4.636 4.636 4.663 -0.027 RESID 106 (D): C 178.383 178.383 177.447 0.936 RESID 106 (D): CA 54.312 54.312 53.844 0.468 RESID 106 (D): CB 41.260 41.260 42.727 -1.467 RESID 106 (D): H 8.867 8.867 8.386 0.481 RESID 107 (T): N 119.540 119.540 118.565 0.975 RESID 107 (T): HA 3.573 3.573 3.995 -0.422 RESID 107 (T): C 176.393 176.393 176.103 0.290 RESID 107 (T): CA 65.940 65.940 64.375 1.565 RESID 107 (T): CB 68.191 68.191 68.743 -0.552 RESID 107 (T): H 8.658 8.658 8.549 0.109 RESID 108 (S): N 117.095 117.095 116.660 0.435 RESID 108 (S): HA 4.140 4.140 4.142 -0.002 RESID 108 (S): C 176.143 176.143 176.303 -0.160 RESID 108 (S): CA 61.650 61.650 61.809 -0.159 RESID 108 (S): CB 62.450 62.450 62.593 -0.143 RESID 108 (S): H 8.480 8.480 9.042 -0.562 RESID 109 (D): N 122.520 122.520 124.785 -2.265 RESID 109 (D): HA 4.400 4.400 4.486 -0.086 RESID 109 (D): C 178.499 178.499 178.054 0.445 RESID 109 (D): CA 56.990 56.990 57.864 -0.874 RESID 109 (D): CB 40.560 40.560 40.776 -0.216 RESID 109 (D): H 7.350 7.350 7.663 -0.313 RESID 110 (V): N 120.210 120.210 120.710 -0.500 RESID 110 (V): HA 3.262 3.262 3.620 -0.358 RESID 110 (V): C 176.535 176.535 178.147 -1.612 RESID 110 (V): CA 66.090 66.090 66.019 0.071 RESID 110 (V): CB 31.400 31.400 31.555 -0.155 RESID 110 (V): H 7.440 7.440 8.103 -0.663 RESID 111 (A): N 118.790 118.790 121.253 -2.463 RESID 111 (A): HA 3.264 3.264 2.477 0.787 RESID 111 (A): C 179.030 179.030 179.022 0.008 RESID 111 (A): CA 54.590 54.590 54.739 -0.149 RESID 111 (A): CB 16.480 16.480 17.358 -0.878 RESID 111 (A): H 7.610 7.610 7.852 -0.242 RESID 112 (K): N 115.540 115.540 118.128 -2.588 RESID 112 (K): HA 3.750 3.750 3.876 -0.126 RESID 112 (K): C 179.470 179.470 179.203 0.267 RESID 112 (K): CA 60.020 60.020 59.586 0.434 RESID 112 (K): CB 32.680 32.680 32.237 0.443 RESID 112 (K): H 7.840 7.840 7.462 0.378 RESID 113 (R): N 118.590 118.590 118.344 0.246 RESID 113 (R): HA 4.021 4.021 4.041 -0.020 RESID 113 (R): C 179.120 179.120 178.755 0.365 RESID 113 (R): CA 58.180 58.180 58.449 -0.269 RESID 113 (R): CB 29.530 29.530 29.432 0.098 RESID 113 (R): H 7.860 7.860 8.267 -0.407 RESID 114 (A): N 120.520 120.520 122.057 -1.537 RESID 114 (A): HA 4.046 4.046 4.205 -0.159 RESID 114 (A): C 179.280 179.280 180.024 -0.744 RESID 114 (A): CA 55.070 55.070 54.931 0.139 RESID 114 (A): CB 17.920 17.920 18.911 -0.991 RESID 114 (A): H 8.190 8.190 7.791 0.399 RESID 115 (L): N 115.820 115.820 118.700 -2.880 RESID 115 (L): HA 4.225 4.225 4.314 -0.089 RESID 115 (L): C 180.490 180.490 178.593 1.897 RESID 115 (L): CA 57.600 57.600 57.051 0.549 RESID 115 (L): CB 40.590 40.590 41.647 -1.057 RESID 115 (L): H 8.320 8.320 8.267 0.053 RESID 116 (E): N 119.789 119.789 116.883 2.906 RESID 116 (E): HA 4.109 4.109 4.054 0.055 RESID 116 (E): C 178.790 178.790 178.320 0.470 RESID 116 (E): CA 58.625 58.625 58.548 0.077 RESID 116 (E): CB 29.548 29.548 29.579 -0.031 RESID 116 (E): H 7.904 7.904 8.216 -0.312 RESID 117 (M): N 116.426 116.426 115.677 0.749 RESID 117 (M): HA 4.245 4.245 4.383 -0.138 RESID 117 (M): C 176.890 176.890 176.968 -0.078 RESID 117 (M): CA 57.638 57.638 57.429 0.209 RESID 117 (M): CB 33.467 33.467 34.169 -0.702 RESID 117 (M): H 7.712 7.712 7.652 0.060 RESID 118 (C): N 113.993 113.993 118.524 -4.531 RESID 118 (C): HA 4.699 4.699 4.921 -0.222 RESID 118 (C): C 174.750 174.750 173.323 1.427 RESID 118 (C): CA 58.541 58.541 58.734 -0.193 RESID 118 (C): CB 28.552 28.552 28.508 0.044 RESID 118 (C): H 7.428 7.428 7.422 0.006 RESID 119 (G): N 109.823 109.823 114.500 -4.677 RESID 119 (G): C 174.660 174.660 174.884 -0.224 RESID 119 (G): CA 45.709 45.709 45.199 0.510 RESID 119 (G): H 8.056 8.056 8.581 -0.525 RESID 120 (G): N 108.821 108.821 113.125 -4.304 RESID 120 (G): C 173.790 173.790 174.067 -0.277 RESID 120 (G): CA 45.326 45.326 45.037 0.289 RESID 120 (G): H 8.301 8.301 8.664 -0.363 RESID 121 (D): N 120.383 120.383 119.825 0.558 RESID 121 (D): HA 4.591 4.591 4.370 0.221 RESID 121 (D): C 176.160 176.160 175.925 0.235 RESID 121 (D): CA 54.313 54.313 55.250 -0.937 RESID 121 (D): CB 41.079 41.079 40.321 0.758 RESID 121 (D): H 8.438 8.438 7.979 0.459 RESID 122 (K): N 121.450 121.450 121.248 0.202 RESID 122 (K): HA 4.350 4.350 4.562 -0.212 RESID 122 (K): C 177.184 177.184 175.531 1.653 RESID 122 (K): CA 55.890 55.890 55.870 0.020 RESID 122 (K): CB 33.190 33.190 32.606 0.584 RESID 122 (K): H 8.258 8.258 8.395 -0.137 RESID 123 (E): N 123.560 123.560 123.012 0.548 RESID 123 (E): HA 4.550 4.550 4.521 0.029 RESID 123 (E): CA 54.470 54.470 53.881 0.589 RESID 123 (E): CB 29.640 29.640 30.227 -0.587 RESID 123 (E): H 8.420 8.420 8.257 0.163 RESID 124 (P): HA 4.384 4.384 4.389 -0.005 RESID 124 (P): C 175.770 175.770 175.528 0.242 RESID 124 (P): CA 63.350 63.350 63.166 0.184 RESID 124 (P): CB 32.300 32.300 30.564 1.736 N HA C CA CB H RESID 3 (M): 2.033 -0.231 -0.402 1.392 -0.765 0.797 RESID 4 (G): 2.518 ----- 0.032 0.327 ----- -0.067 RESID 5 (M): 4.418 0.591 ----- -2.232 1.717 0.407 RESID 6 (P): ----- -0.155 -1.309 0.621 -0.244 ----- RESID 7 (K): -1.281 0.295 -0.160 -0.377 0.966 0.365 RESID 8 (V): -1.899 -0.249 0.415 -1.484 1.819 -0.274 RESID 9 (L): -2.591 0.207 -0.584 -0.126 0.831 -0.833 RESID 10 (V): -0.271 0.166 -1.242 -1.020 1.335 -0.267 RESID 11 (L): -0.777 0.098 -0.684 -0.659 3.322 -0.755 RESID 12 (E): 4.300 -0.316 -1.644 0.987 -0.320 -0.153 RESID 13 (D): -2.912 0.034 -0.444 -0.251 -1.044 0.069 RESID 14 (E): 5.409 0.230 ----- -0.056 -0.341 1.487 RESID 15 (P): ----- 0.097 0.996 -0.196 0.674 ----- RESID 16 (L): -0.387 -0.001 0.765 0.121 0.396 0.714 RESID 17 (I): -1.549 0.223 0.212 -1.704 -0.844 -0.542 RESID 18 (A): -0.514 -0.221 -0.482 0.504 -0.097 -0.578 RESID 19 (M): -2.568 -0.090 -0.777 -0.706 0.195 -0.327 RESID 20 (N): -1.299 -0.100 1.324 0.119 -0.523 -0.220 RESID 21 (L): 0.270 -0.004 -1.000 -0.091 0.707 -0.091 RESID 22 (Q): 1.440 0.002 -0.510 1.039 -1.605 0.511 RESID 23 (Y): -0.984 -0.138 -0.179 -0.143 -0.736 0.064 RESID 24 (A): -1.526 0.091 1.608 0.051 -0.008 -0.146 RESID 25 (F): -2.024 -0.172 0.642 0.929 0.610 -0.231 RESID 26 (E): 1.429 0.013 2.112 0.923 -0.554 0.556 RESID 27 (D): 1.449 -0.016 0.448 0.308 -0.264 0.272 RESID 28 (E): -0.379 -0.024 -0.508 -0.645 0.630 -0.448 RESID 29 (G): -0.611 ----- 0.344 0.162 ----- 0.061 RESID 30 (A): 0.605 -0.000 0.916 -0.291 -0.312 0.143 RESID 31 (E): -0.071 -0.046 0.986 -0.229 -0.157 0.021 RESID 32 (V): -1.871 0.048 -0.253 0.181 1.183 0.387 RESID 33 (V): 0.052 -0.116 -0.604 0.408 0.449 -0.216 RESID 34 (V): -1.617 0.569 -0.036 -0.335 1.079 -0.121 RESID 35 (A): 0.348 -0.366 -1.477 0.260 0.241 0.428 RESID 36 (A): -4.462 -0.089 -0.340 -0.940 1.182 -0.951 RESID 37 (T): -5.319 0.065 -0.760 -2.248 0.708 -0.346 RESID 38 (C): -0.530 -0.398 -0.882 -0.542 -1.179 0.489 RESID 39 (E): -1.680 -0.103 0.317 0.827 -0.236 0.358 RESID 40 (Q): -0.312 0.024 -2.202 -0.348 0.355 -0.177 RESID 41 (A): -0.911 -0.213 -1.021 -0.121 1.460 0.154 RESID 42 (L): -1.378 0.036 0.950 0.391 -0.297 -0.099 RESID 43 (K): 1.042 0.100 -0.478 0.157 0.355 -0.141 RESID 44 (S): -0.209 -0.101 -0.416 1.441 0.012 0.196 RESID 45 (L): -2.382 0.124 -0.249 -0.895 0.540 -0.263 RESID 46 (A): 0.629 0.026 -0.282 -0.231 -0.095 -0.017 RESID 47 (D): -3.745 0.054 -0.909 -0.872 0.593 -0.727 RESID 48 (N): 0.491 0.083 ----- 0.068 2.337 -0.571 RESID 49 (P): ----- -0.069 -0.571 -0.079 -1.107 ----- RESID 50 (I): -0.919 -0.074 -1.833 -2.447 1.965 -0.436 RESID 51 (D): -4.079 0.028 -0.788 0.820 1.314 0.556 RESID 52 (V): -3.855 0.002 -1.869 -0.285 -2.904 -0.042 RESID 53 (A): -2.098 0.359 -0.005 -0.224 2.894 -0.895 RESID 54 (V): 1.951 -0.259 -0.058 1.027 0.760 -0.278 RESID 55 (L): -3.854 0.287 0.220 -0.383 0.592 -0.025 RESID 56 (D): -2.619 0.694 -2.536 -1.870 3.311 -0.353 RESID 57 (V): -1.884 0.602 -1.359 -0.810 0.997 -0.761 RESID 58 (N): -2.321 0.126 -2.327 0.647 1.498 0.314 RESID 59 (L): 10.119 0.289 -2.317 -2.253 -1.038 0.157 RESID 60 (G): 5.031 ----- ----- -0.647 ----- 0.256 RESID 61 (P): ----- 0.094 0.360 -0.292 -0.253 ----- RESID 62 (K): 2.338 -0.006 -0.059 -0.661 -0.026 0.704 RESID 63 (S): -3.638 0.274 -0.761 -1.876 1.617 -0.516 RESID 64 (H): 3.951 0.463 0.791 0.000 1.105 -0.052 RESID 65 (C): -11.078 -0.160 0.715 -1.107 3.730 -0.448 RESID 66 (G): 8.075 ----- ----- 2.703 ----- 3.168 RESID 67 (P): ----- 0.109 1.800 0.190 1.488 ----- RESID 68 (V): -0.594 -0.091 -0.999 -1.297 0.251 -0.415 RESID 69 (A): -0.462 -0.216 0.006 -0.050 0.025 0.096 RESID 70 (D): -2.579 0.000 0.001 -0.113 0.003 0.374 RESID 71 (A): -0.119 0.019 0.825 0.024 0.359 -0.726 RESID 72 (L): 0.876 0.011 0.194 0.742 -0.812 -0.012 RESID 73 (K): 0.649 0.339 1.318 -0.481 0.235 0.121 RESID 74 (Q): 0.375 -0.082 -0.136 0.552 -0.010 -0.128 RESID 75 (R): 0.572 -0.178 -0.826 0.637 1.224 -0.236 RESID 76 (A): 0.945 -0.023 -1.062 0.216 -0.623 0.564 RESID 77 (I): 2.296 0.188 ----- -0.234 0.841 -0.112 RESID 78 (P): ----- -0.142 -0.772 -0.041 0.553 ----- RESID 79 (F): -6.588 0.075 -0.827 -0.068 -0.143 -0.457 RESID 80 (I): -5.563 -0.062 -0.484 -0.838 1.147 -0.279 RESID 81 (L): -2.365 0.421 -0.470 0.221 3.384 -0.108 RESID 82 (H): -0.621 0.476 -1.750 -1.236 0.583 0.243 RESID 83 (T): -6.586 0.869 -0.734 -2.722 -1.612 -1.306 RESID 84 (G): 3.881 ----- -0.052 0.244 ----- -0.011 RESID 85 (D): 2.070 0.140 -0.308 -0.184 0.490 0.742 RESID 86 (L): -4.978 -0.468 0.205 0.341 -0.481 -0.004 RESID 87 (D): -2.576 0.177 -0.133 -1.137 0.654 -0.269 RESID 88 (R): 2.837 -0.057 0.604 0.648 0.301 -0.337 RESID 89 (H): -0.442 0.202 0.414 0.177 -0.930 -0.064 RESID 90 (G): -0.536 ----- 0.541 1.175 ----- 0.070 RESID 91 (E): -0.618 0.076 -0.269 0.311 0.415 0.219 RESID 92 (L): 0.923 0.013 0.178 -0.272 -0.006 -0.143 RESID 93 (L): -1.508 0.034 -4.142 -0.136 -0.481 0.143 RESID 94 (R): -1.044 0.055 -0.354 -0.799 0.399 -0.534 RESID 95 (K): -0.110 0.047 -0.658 -1.153 0.013 0.068 RESID 96 (I): 1.457 -0.090 0.013 -0.612 0.027 0.422 RESID 97 (D): 1.206 0.180 -0.526 -0.847 -0.593 -0.153 RESID 98 (A): 1.222 -0.066 ----- -0.418 0.804 -0.303 RESID 99 (P): ----- -0.039 -0.659 -0.601 0.452 ----- RESID 100 (V): -1.650 0.086 0.901 -1.350 0.148 -0.005 RESID 101 (M): 0.337 -0.090 -0.489 0.530 -0.188 -0.006 RESID 102 (A): 0.677 -0.271 0.399 0.323 -0.806 0.257 RESID 103 (K): -2.272 -0.492 ----- -0.159 1.908 -0.830 RESID 104 (P): ----- 0.071 -0.476 -0.043 1.527 ----- RESID 105 (A): -0.155 0.072 0.840 -0.269 0.040 0.411 RESID 106 (D): -0.665 -0.027 0.936 0.468 -1.467 0.481 RESID 107 (T): 0.975 -0.422 0.290 1.565 -0.552 0.109 RESID 108 (S): 0.435 -0.002 -0.160 -0.159 -0.143 -0.562 RESID 109 (D): -2.265 -0.086 0.445 -0.874 -0.216 -0.313 RESID 110 (V): -0.500 -0.358 -1.612 0.071 -0.155 -0.663 RESID 111 (A): -2.463 0.787 0.008 -0.149 -0.878 -0.242 RESID 112 (K): -2.588 -0.126 0.267 0.434 0.443 0.378 RESID 113 (R): 0.246 -0.020 0.365 -0.269 0.098 -0.407 RESID 114 (A): -1.537 -0.159 -0.744 0.139 -0.991 0.399 RESID 115 (L): -2.880 -0.089 1.897 0.549 -1.057 0.053 RESID 116 (E): 2.906 0.055 0.470 0.077 -0.031 -0.312 RESID 117 (M): 0.749 -0.138 -0.078 0.209 -0.702 0.060 RESID 118 (C): -4.531 -0.222 1.427 -0.193 0.044 0.006 RESID 119 (G): -4.677 ----- -0.224 0.510 ----- -0.525 RESID 120 (G): -4.304 ----- -0.277 0.289 ----- -0.363 RESID 121 (D): 0.558 0.221 0.235 -0.937 0.758 0.459 RESID 122 (K): 0.202 -0.212 1.653 0.020 0.584 -0.137 RESID 123 (E): 0.548 0.029 ----- 0.589 -0.587 0.163 RESID 124 (P): ----- -0.005 0.242 0.184 1.736 ----- DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 114 Average Difference: 0.558 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 131 Average Difference: -0.043 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 114 Average Difference: 0.194 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 123 Average Difference: 0.160 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 115 Average Difference: -0.324 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 114 Average Difference: 0.037 +/- 0.524 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 126.131 -2.708 RESID 2 (A): HA 4.357 4.357 4.535 -0.178 RESID 2 (A): C 177.811 177.811 177.304 0.507 RESID 2 (A): CA 52.652 52.652 52.025 0.627 RESID 2 (A): CB 19.488 19.488 20.272 -0.784 RESID 2 (A): H 7.983 7.983 8.038 -0.055 RESID 3 (M): N 119.390 119.390 116.918 2.472 RESID 3 (M): HA 4.482 4.482 4.115 0.367 RESID 3 (M): C 176.569 176.569 176.784 -0.215 RESID 3 (M): CA 55.570 55.570 56.204 -0.634 RESID 3 (M): CB 32.900 32.900 32.214 0.686 RESID 3 (M): H 8.570 8.570 8.628 -0.058 RESID 4 (G): N 110.130 110.130 107.094 3.036 RESID 4 (G): C 173.630 173.630 174.312 -0.682 RESID 4 (G): CA 45.270 45.270 45.163 0.107 RESID 4 (G): H 8.370 8.370 8.036 0.334 RESID 5 (M): N 121.570 121.570 123.026 -1.456 RESID 5 (M): HA 4.780 4.780 4.996 -0.216 RESID 5 (M): CA 53.630 53.630 53.612 0.018 RESID 5 (M): CB 33.140 33.140 33.808 -0.668 RESID 5 (M): H 8.210 8.210 7.905 0.305 RESID 6 (P): HA 4.505 4.505 4.517 -0.012 RESID 6 (P): C 174.520 174.520 175.801 -1.281 RESID 6 (P): CA 62.980 62.980 62.282 0.697 RESID 6 (P): CB 32.400 32.400 32.087 0.313 RESID 7 (K): N 123.443 123.443 124.628 -1.185 RESID 7 (K): HA 5.000 5.000 4.706 0.294 RESID 7 (K): C 175.920 175.920 175.929 -0.009 RESID 7 (K): CA 54.911 54.911 56.163 -1.252 RESID 7 (K): CB 33.635 33.635 33.018 0.617 RESID 7 (K): H 9.675 9.675 9.266 0.409 RESID 8 (V): N 125.859 125.859 126.489 -0.630 RESID 8 (V): HA 4.723 4.723 4.833 -0.110 RESID 8 (V): C 174.630 174.630 174.423 0.207 RESID 8 (V): CA 59.726 59.726 60.789 -1.063 RESID 8 (V): CB 34.991 34.991 32.673 2.318 RESID 8 (V): H 8.851 8.851 9.043 -0.193 RESID 9 (L): N 127.114 127.114 131.100 -3.986 RESID 9 (L): HA 5.190 5.190 4.880 0.310 RESID 9 (L): C 174.090 174.090 174.802 -0.712 RESID 9 (L): CA 53.090 53.090 53.362 -0.272 RESID 9 (L): CB 45.007 45.007 43.331 1.676 RESID 9 (L): H 7.881 7.881 8.789 -0.908 RESID 10 (V): N 128.024 128.024 128.340 -0.316 RESID 10 (V): HA 4.647 4.647 4.464 0.183 RESID 10 (V): C 172.900 172.900 174.148 -1.248 RESID 10 (V): CA 61.206 61.206 61.501 -0.295 RESID 10 (V): CB 34.541 34.541 32.510 2.031 RESID 10 (V): H 8.952 8.952 9.135 -0.183 RESID 11 (L): N 128.979 128.979 129.807 -0.828 RESID 11 (L): HA 5.504 5.504 5.319 0.185 RESID 11 (L): C 174.450 174.450 175.503 -1.053 RESID 11 (L): CA 52.328 52.328 52.921 -0.593 RESID 11 (L): CB 45.000 45.000 41.417 3.583 RESID 11 (L): H 8.433 8.433 9.187 -0.754 RESID 12 (E): N 128.158 128.158 125.011 3.147 RESID 12 (E): HA 4.294 4.294 4.520 -0.226 RESID 12 (E): C 173.120 173.120 174.568 -1.448 RESID 12 (E): CA 56.964 56.964 56.298 0.666 RESID 12 (E): CB 32.201 32.201 33.153 -0.952 RESID 12 (E): H 8.532 8.532 8.806 -0.274 RESID 13 (D): N 123.077 123.077 125.584 -2.507 RESID 13 (D): HA 4.659 4.659 4.619 0.040 RESID 13 (D): C 176.090 176.090 176.704 -0.614 RESID 13 (D): CA 55.140 55.140 54.827 0.313 RESID 13 (D): CB 40.524 40.524 41.754 -1.230 RESID 13 (D): H 8.803 8.803 8.682 0.121 RESID 14 (E): N 126.685 126.685 121.131 5.554 RESID 14 (E): HA 4.809 4.809 4.634 0.175 RESID 14 (E): CA 54.574 54.574 54.129 0.445 RESID 14 (E): CB 29.310 29.310 29.197 0.113 RESID 14 (E): H 10.077 10.077 8.586 1.491 RESID 15 (P): HA 4.273 4.273 4.238 0.035 RESID 15 (P): C 179.110 179.110 178.059 1.051 RESID 15 (P): CA 65.472 65.472 65.461 0.011 RESID 15 (P): CB 32.462 32.462 31.866 0.596 RESID 16 (L): N 118.358 118.358 118.954 -0.596 RESID 16 (L): HA 4.131 4.131 4.153 -0.022 RESID 16 (L): C 179.260 179.260 178.803 0.457 RESID 16 (L): CA 58.306 58.306 58.241 0.065 RESID 16 (L): CB 41.731 41.731 41.271 0.460 RESID 16 (L): H 8.851 8.851 8.111 0.740 RESID 17 (I): N 117.680 117.680 119.696 -2.016 RESID 17 (I): HA 3.832 3.832 3.690 0.142 RESID 17 (I): C 178.230 178.230 177.999 0.231 RESID 17 (I): CA 63.344 63.344 64.806 -1.462 RESID 17 (I): CB 36.564 36.564 37.095 -0.531 RESID 17 (I): H 6.886 6.886 7.551 -0.665 RESID 18 (A): N 122.321 122.321 123.113 -0.792 RESID 18 (A): HA 3.720 3.720 3.886 -0.166 RESID 18 (A): C 178.900 178.900 179.294 -0.394 RESID 18 (A): CA 55.890 55.890 55.541 0.349 RESID 18 (A): CB 18.165 18.165 18.236 -0.071 RESID 18 (A): H 7.988 7.988 8.717 -0.729 RESID 19 (M): N 115.807 115.807 118.747 -2.940 RESID 19 (M): HA 3.999 3.999 4.078 -0.079 RESID 19 (M): C 177.180 177.180 178.111 -0.931 RESID 19 (M): CA 58.144 58.144 58.984 -0.840 RESID 19 (M): CB 32.852 32.852 32.654 0.198 RESID 19 (M): H 8.204 8.204 8.338 -0.134 RESID 20 (N): N 117.843 117.843 119.000 -1.157 RESID 20 (N): HA 4.545 4.545 4.685 -0.140 RESID 20 (N): C 179.590 179.590 178.613 0.977 RESID 20 (N): CA 56.222 56.222 56.309 -0.087 RESID 20 (N): CB 38.005 38.005 38.362 -0.357 RESID 20 (N): H 7.839 7.839 8.307 -0.468 RESID 21 (L): N 121.749 121.749 122.384 -0.635 RESID 21 (L): HA 4.055 4.055 4.067 -0.012 RESID 21 (L): C 177.750 177.750 178.494 -0.744 RESID 21 (L): CA 58.268 58.268 58.439 -0.171 RESID 21 (L): CB 42.605 42.605 41.869 0.736 RESID 21 (L): H 8.601 8.601 8.773 -0.172 RESID 22 (Q): N 120.991 120.991 119.286 1.705 RESID 22 (Q): HA 3.935 3.935 3.925 0.010 RESID 22 (Q): C 178.070 178.070 178.568 -0.498 RESID 22 (Q): CA 60.463 60.463 59.507 0.956 RESID 22 (Q): CB 26.902 26.902 28.673 -1.771 RESID 22 (Q): H 8.749 8.749 8.469 0.280 RESID 23 (Y): N 117.446 117.446 118.397 -0.951 RESID 23 (Y): HA 4.517 4.517 4.238 0.279 RESID 23 (Y): C 178.210 178.210 178.037 0.173 RESID 23 (Y): CA 59.425 59.425 60.278 -0.853 RESID 23 (Y): CB 36.975 36.975 37.739 -0.764 RESID 23 (Y): H 8.450 8.450 8.425 0.025 RESID 24 (A): N 121.627 121.627 123.092 -1.465 RESID 24 (A): HA 4.100 4.100 4.010 0.090 RESID 24 (A): C 180.910 180.910 179.289 1.621 RESID 24 (A): CA 55.060 55.060 54.960 0.100 RESID 24 (A): CB 18.070 18.070 18.070 0.000 RESID 24 (A): H 7.765 7.765 7.803 -0.038 RESID 25 (F): N 115.589 115.589 117.545 -1.956 RESID 25 (F): HA 3.940 3.940 4.118 -0.178 RESID 25 (F): C 179.090 179.090 178.478 0.612 RESID 25 (F): CA 63.453 63.453 62.546 0.907 RESID 25 (F): CB 39.484 39.484 38.862 0.622 RESID 25 (F): H 8.348 8.348 8.618 -0.270 RESID 26 (E): N 121.198 121.198 118.707 2.491 RESID 26 (E): HA 4.429 4.429 4.364 0.065 RESID 26 (E): C 181.680 181.680 178.539 3.141 RESID 26 (E): CA 59.737 59.737 58.531 1.206 RESID 26 (E): CB 28.925 28.925 29.472 -0.547 RESID 26 (E): H 8.822 8.822 8.204 0.618 RESID 27 (D): N 121.846 121.846 118.897 2.949 RESID 27 (D): HA 4.468 4.468 4.502 -0.034 RESID 27 (D): C 177.880 177.880 177.959 -0.079 RESID 27 (D): CA 56.996 56.996 56.482 0.514 RESID 27 (D): CB 40.640 40.640 41.070 -0.430 RESID 27 (D): H 8.424 8.424 7.859 0.565 RESID 28 (E): N 115.759 115.759 117.615 -1.856 RESID 28 (E): HA 4.331 4.331 4.322 0.010 RESID 28 (E): C 176.460 176.460 177.200 -0.740 RESID 28 (E): CA 55.395 55.395 56.485 -1.090 RESID 28 (E): CB 30.264 30.264 30.150 0.114 RESID 28 (E): H 7.170 7.170 7.651 -0.481 RESID 29 (G): N 106.899 106.899 107.662 -0.763 RESID 29 (G): C 173.160 173.160 172.832 0.328 RESID 29 (G): CA 45.589 45.589 45.167 0.422 RESID 29 (G): H 7.889 7.889 7.709 0.180 RESID 30 (A): N 121.007 121.007 121.251 -0.244 RESID 30 (A): HA 4.680 4.680 5.129 -0.449 RESID 30 (A): C 175.880 175.880 175.082 0.798 RESID 30 (A): CA 50.666 50.666 50.792 -0.126 RESID 30 (A): CB 21.882 21.882 22.277 -0.395 RESID 30 (A): H 7.743 7.743 7.672 0.071 RESID 31 (E): N 120.065 120.065 120.045 0.020 RESID 31 (E): HA 4.664 4.664 4.757 -0.093 RESID 31 (E): C 175.430 175.430 174.683 0.747 RESID 31 (E): CA 55.136 55.136 54.987 0.149 RESID 31 (E): CB 32.126 32.126 32.275 -0.149 RESID 31 (E): H 8.595 8.595 8.518 0.077 RESID 32 (V): N 123.414 123.414 125.909 -2.495 RESID 32 (V): HA 4.787 4.787 4.955 -0.168 RESID 32 (V): C 175.290 175.290 175.550 -0.260 RESID 32 (V): CA 60.802 60.802 60.399 0.403 RESID 32 (V): CB 34.991 34.991 33.589 1.402 RESID 32 (V): H 8.872 8.872 8.515 0.357 RESID 33 (V): N 128.158 128.158 127.661 0.497 RESID 33 (V): HA 4.226 4.226 4.331 -0.105 RESID 33 (V): C 173.830 173.830 174.265 -0.435 RESID 33 (V): CA 60.990 60.990 60.324 0.666 RESID 33 (V): CB 33.736 33.736 33.406 0.330 RESID 33 (V): H 9.042 9.042 8.954 0.088 RESID 34 (V): N 126.239 126.239 128.333 -2.094 RESID 34 (V): HA 4.751 4.751 4.204 0.547 RESID 34 (V): C 175.100 175.100 174.603 0.497 RESID 34 (V): CA 61.389 61.389 60.731 0.658 RESID 34 (V): CB 33.193 33.193 32.518 0.675 RESID 34 (V): H 8.522 8.522 8.581 -0.059 RESID 35 (A): N 129.955 129.955 130.093 -0.138 RESID 35 (A): HA 4.682 4.682 4.973 -0.291 RESID 35 (A): C 174.380 174.380 175.737 -1.357 RESID 35 (A): CA 50.154 50.154 51.133 -0.979 RESID 35 (A): CB 22.922 22.922 22.373 0.549 RESID 35 (A): H 9.388 9.388 8.835 0.553 RESID 36 (A): N 121.011 121.011 123.205 -2.194 RESID 36 (A): HA 4.632 4.632 4.636 -0.004 RESID 36 (A): C 176.490 176.490 176.514 -0.024 RESID 36 (A): CA 51.778 51.778 52.599 -0.821 RESID 36 (A): CB 21.506 21.506 19.654 1.852 RESID 36 (A): H 8.539 8.539 8.755 -0.216 RESID 37 (T): N 102.880 102.880 107.018 -4.138 RESID 37 (T): HA 4.620 4.620 4.460 0.160 RESID 37 (T): C 174.710 174.710 175.293 -0.583 RESID 37 (T): CA 57.520 57.520 60.096 -2.576 RESID 37 (T): CB 72.972 72.972 72.113 0.859 RESID 37 (T): H 7.019 7.019 7.205 -0.186 RESID 38 (C): N 120.553 120.553 120.936 -0.383 RESID 38 (C): HA 3.677 3.677 4.090 -0.413 RESID 38 (C): C 176.020 176.020 176.923 -0.903 RESID 38 (C): CA 63.179 63.179 63.802 -0.623 RESID 38 (C): CB 26.317 26.317 27.659 -1.342 RESID 38 (C): H 9.398 9.398 8.879 0.519 RESID 39 (E): N 118.521 118.521 120.552 -2.031 RESID 39 (E): HA 3.829 3.829 3.931 -0.102 RESID 39 (E): C 179.470 179.470 179.064 0.406 RESID 39 (E): CA 60.594 60.594 59.902 0.692 RESID 39 (E): CB 28.963 28.963 29.234 -0.271 RESID 39 (E): H 8.960 8.960 8.586 0.374 RESID 40 (Q): N 118.602 118.602 118.784 -0.182 RESID 40 (Q): HA 4.021 4.021 3.965 0.056 RESID 40 (Q): C 176.211 176.211 178.465 -2.254 RESID 40 (Q): CA 58.306 58.306 58.718 -0.412 RESID 40 (Q): CB 28.925 28.925 28.540 0.385 RESID 40 (Q): H 7.855 7.855 8.038 -0.183 RESID 41 (A): N 122.395 122.395 123.218 -0.823 RESID 41 (A): HA 3.735 3.735 3.978 -0.243 RESID 41 (A): C 178.440 178.440 179.334 -0.894 RESID 41 (A): CA 55.178 55.178 55.188 -0.010 RESID 41 (A): CB 19.872 19.872 18.438 1.435 RESID 41 (A): H 8.009 8.009 7.579 0.430 RESID 42 (L): N 116.832 116.832 119.539 -2.707 RESID 42 (L): HA 3.875 3.875 3.905 -0.030 RESID 42 (L): C 180.080 180.080 179.046 1.034 RESID 42 (L): CA 58.011 58.011 57.857 0.154 RESID 42 (L): CB 40.961 40.961 40.860 0.101 RESID 42 (L): H 8.497 8.497 8.485 0.012 RESID 43 (K): N 121.087 121.087 119.786 1.301 RESID 43 (K): HA 4.065 4.065 3.853 0.212 RESID 43 (K): C 178.500 178.500 178.809 -0.309 RESID 43 (K): CA 59.256 59.256 60.091 -0.835 RESID 43 (K): CB 32.295 32.295 32.229 0.066 RESID 43 (K): H 7.593 7.593 8.439 -0.846 RESID 44 (S): N 115.150 115.150 115.143 0.007 RESID 44 (S): HA 4.130 4.130 4.220 -0.090 RESID 44 (S): C 176.430 176.430 176.742 -0.312 RESID 44 (S): CA 62.900 62.900 61.493 1.407 RESID 44 (S): CB 62.900 62.900 62.962 -0.062 RESID 44 (S): H 8.100 8.100 7.710 0.390 RESID 45 (L): N 120.050 120.050 122.033 -1.983 RESID 45 (L): HA 4.121 4.121 4.009 0.112 RESID 45 (L): C 177.260 177.260 178.853 -1.593 RESID 45 (L): CA 56.770 56.770 58.013 -1.242 RESID 45 (L): CB 42.389 42.389 41.761 0.628 RESID 45 (L): H 8.050 8.050 8.424 -0.374 RESID 46 (A): N 119.940 119.940 120.821 -0.881 RESID 46 (A): HA 4.093 4.093 4.067 0.026 RESID 46 (A): C 179.310 179.310 178.804 0.506 RESID 46 (A): CA 54.126 54.126 54.750 -0.624 RESID 46 (A): CB 18.412 18.412 18.332 0.080 RESID 46 (A): H 7.360 7.360 7.953 -0.593 RESID 47 (D): N 115.277 115.277 117.878 -2.601 RESID 47 (D): HA 4.610 4.610 4.577 0.033 RESID 47 (D): C 175.930 175.930 176.627 -0.697 RESID 47 (D): CA 55.087 55.087 54.971 0.116 RESID 47 (D): CB 42.364 42.364 41.826 0.538 RESID 47 (D): H 7.583 7.583 8.016 -0.433 RESID 48 (N): N 116.977 116.977 116.650 0.327 RESID 48 (N): HA 5.219 5.219 5.148 0.071 RESID 48 (N): CA 51.096 51.096 51.026 0.070 RESID 48 (N): CB 42.381 42.381 40.592 1.789 RESID 48 (N): H 7.727 7.727 8.315 -0.588 RESID 49 (P): HA 4.551 4.551 4.627 -0.076 RESID 49 (P): C 174.890 174.890 175.371 -0.481 RESID 49 (P): CA 62.093 62.093 62.332 -0.239 RESID 49 (P): CB 29.940 29.940 31.288 -1.349 RESID 50 (I): N 122.280 122.280 124.403 -2.123 RESID 50 (I): HA 3.908 3.908 3.979 -0.071 RESID 50 (I): C 174.840 174.840 175.647 -0.807 RESID 50 (I): CA 58.580 58.580 60.515 -1.935 RESID 50 (I): CB 38.850 38.850 37.267 1.583 RESID 50 (I): H 7.420 7.420 7.970 -0.550 RESID 51 (D): N 123.770 123.770 126.500 -2.730 RESID 51 (D): HA 4.749 4.749 4.738 0.011 RESID 51 (D): C 175.114 175.114 175.725 -0.611 RESID 51 (D): CA 56.930 56.930 56.417 0.513 RESID 51 (D): CB 44.360 44.360 42.851 1.509 RESID 51 (D): H 9.310 9.310 8.524 0.786 RESID 52 (V): N 114.454 114.454 115.607 -1.153 RESID 52 (V): HA 4.874 4.874 4.832 0.042 RESID 52 (V): C 171.129 171.129 172.968 -1.839 RESID 52 (V): CA 59.850 59.850 60.228 -0.379 RESID 52 (V): CB 32.980 32.980 34.954 -1.974 RESID 52 (V): H 7.580 7.580 7.824 -0.244 RESID 53 (A): N 124.620 124.620 125.550 -0.930 RESID 53 (A): HA 5.665 5.665 5.206 0.459 RESID 53 (A): C 175.100 175.100 174.932 0.168 RESID 53 (A): CA 49.810 49.810 50.139 -0.329 RESID 53 (A): CB 25.750 25.750 22.835 2.915 RESID 53 (A): H 7.780 7.780 8.761 -0.981 RESID 54 (V): N 118.950 118.950 116.617 2.333 RESID 54 (V): HA 4.647 4.647 4.973 -0.326 RESID 54 (V): C 174.020 174.020 174.356 -0.336 RESID 54 (V): CA 61.580 61.580 61.420 0.160 RESID 54 (V): CB 34.320 34.320 33.861 0.459 RESID 54 (V): H 8.730 8.730 8.717 0.013 RESID 55 (L): N 124.820 124.820 128.683 -3.863 RESID 55 (L): HA 4.953 4.953 4.748 0.205 RESID 55 (L): C 176.110 176.110 175.551 0.559 RESID 55 (L): CA 53.540 53.540 54.093 -0.553 RESID 55 (L): CB 42.690 42.690 43.755 -1.065 RESID 55 (L): H 9.240 9.240 9.313 -0.073 RESID 56 (D): N 124.220 124.220 124.351 -0.131 RESID 56 (D): HA 5.629 5.629 4.942 0.687 RESID 56 (D): C 174.460 174.460 176.236 -1.776 RESID 56 (D): CA 52.930 52.930 53.218 -0.288 RESID 56 (D): CB 43.400 43.400 43.172 0.228 RESID 56 (D): H 8.360 8.360 8.913 -0.553 RESID 57 (V): N 119.581 119.581 122.466 -2.885 RESID 57 (V): HA 4.239 4.239 4.042 0.197 RESID 57 (V): C 175.480 175.480 175.627 -0.147 RESID 57 (V): CA 64.564 64.564 62.032 2.533 RESID 57 (V): CB 32.520 32.520 30.932 1.588 RESID 57 (V): H 7.022 7.022 8.470 -1.448 RESID 58 (N): N 114.490 114.490 119.300 -4.810 RESID 58 (N): HA 4.693 4.693 4.859 -0.166 RESID 58 (N): C 173.400 173.400 175.096 -1.696 RESID 58 (N): CA 53.570 53.570 51.893 1.677 RESID 58 (N): CB 38.820 38.820 38.058 0.762 RESID 58 (N): H 8.600 8.600 8.185 0.415 RESID 59 (L): N 130.670 130.670 119.791 10.879 RESID 59 (L): HA 4.647 4.647 4.269 0.378 RESID 59 (L): C 175.340 175.340 177.407 -2.067 RESID 59 (L): CA 53.550 53.550 55.780 -2.230 RESID 59 (L): CB 41.430 41.430 42.140 -0.710 RESID 59 (L): H 8.260 8.260 7.956 0.304 RESID 60 (G): N 109.030 109.030 104.507 4.523 RESID 60 (G): CA 44.610 44.610 45.178 -0.568 RESID 60 (G): H 7.860 7.860 7.607 0.253 RESID 61 (P): HA 4.385 4.385 4.274 0.111 RESID 61 (P): C 177.960 177.960 177.415 0.545 RESID 61 (P): CA 64.888 64.888 65.132 -0.244 RESID 61 (P): CB 32.070 32.070 32.228 -0.158 RESID 62 (K): N 115.984 115.984 113.858 2.126 RESID 62 (K): HA 4.524 4.524 4.446 0.078 RESID 62 (K): C 175.810 175.810 175.607 0.203 RESID 62 (K): CA 55.444 55.444 56.006 -0.562 RESID 62 (K): CB 33.216 33.216 33.404 -0.188 RESID 62 (K): H 8.625 8.625 7.827 0.798 RESID 63 (S): N 113.432 113.432 116.191 -2.759 RESID 63 (S): HA 4.609 4.609 4.193 0.416 RESID 63 (S): C 172.560 172.560 173.109 -0.549 RESID 63 (S): CA 57.715 57.715 59.021 -1.306 RESID 63 (S): CB 64.866 64.866 63.278 1.588 RESID 63 (S): H 7.389 7.389 7.908 -0.519 RESID 64 (H): N 122.580 122.580 118.938 3.642 RESID 64 (H): HA 5.833 5.833 4.735 1.098 RESID 64 (H): C 176.210 176.210 174.367 1.843 RESID 64 (H): CA 54.006 54.006 54.125 -0.119 RESID 64 (H): CB 34.092 34.092 32.701 1.391 RESID 64 (H): H 7.762 7.762 7.645 0.117 RESID 65 (C): N 111.478 111.478 121.367 -9.889 RESID 65 (C): HA 4.342 4.342 4.529 -0.187 RESID 65 (C): C 175.881 175.881 174.803 1.078 RESID 65 (C): CA 57.980 57.980 58.201 -0.221 RESID 65 (C): CB 29.790 29.790 26.413 3.377 RESID 65 (C): H 7.946 7.946 8.192 -0.246 RESID 66 (G): N 120.340 120.340 113.219 7.121 RESID 66 (G): CA 48.880 48.880 46.014 2.865 RESID 66 (G): H 11.290 11.290 8.246 3.044 RESID 67 (P): HA 4.386 4.386 4.247 0.140 RESID 67 (P): C 179.860 179.860 178.212 1.648 RESID 67 (P): CA 65.388 65.388 65.624 -0.236 RESID 67 (P): CB 32.970 32.970 31.380 1.590 RESID 68 (V): N 116.564 116.564 116.927 -0.363 RESID 68 (V): HA 3.494 3.494 3.581 -0.087 RESID 68 (V): C 176.350 176.350 177.408 -1.058 RESID 68 (V): CA 64.839 64.839 66.117 -1.278 RESID 68 (V): CB 31.396 31.396 31.166 0.230 RESID 68 (V): H 7.471 7.471 7.877 -0.406 RESID 69 (A): N 122.825 122.825 123.047 -0.222 RESID 69 (A): HA 3.085 3.085 3.321 -0.236 RESID 69 (A): C 179.280 179.280 178.937 0.343 RESID 69 (A): CA 55.209 55.209 55.190 0.019 RESID 69 (A): CB 18.141 18.141 18.071 0.070 RESID 69 (A): H 7.880 7.880 7.641 0.239 RESID 70 (D): N 116.269 116.269 118.826 -2.557 RESID 70 (D): HA 4.314 4.314 4.282 0.032 RESID 70 (D): C 178.300 178.300 178.026 0.274 RESID 70 (D): CA 57.530 57.530 57.393 0.137 RESID 70 (D): CB 40.582 40.582 40.770 -0.188 RESID 70 (D): H 8.316 8.316 7.838 0.478 RESID 71 (A): N 122.771 122.771 122.495 0.276 RESID 71 (A): HA 4.045 4.045 4.006 0.039 RESID 71 (A): C 180.700 180.700 179.943 0.757 RESID 71 (A): CA 55.062 55.062 55.063 -0.001 RESID 71 (A): CB 18.675 18.675 18.316 0.359 RESID 71 (A): H 7.156 7.156 7.988 -0.832 RESID 72 (L): N 119.021 119.021 117.672 1.349 RESID 72 (L): HA 3.824 3.824 3.815 0.009 RESID 72 (L): C 179.560 179.560 179.239 0.321 RESID 72 (L): CA 58.351 58.351 57.482 0.869 RESID 72 (L): CB 40.437 40.437 41.297 -0.860 RESID 72 (L): H 8.250 8.250 8.254 -0.003 RESID 73 (K): N 120.087 120.087 119.277 0.810 RESID 73 (K): HA 4.431 4.431 4.175 0.256 RESID 73 (K): C 181.310 181.310 180.210 1.100 RESID 73 (K): CA 59.307 59.307 58.903 0.404 RESID 73 (K): CB 32.404 32.404 31.569 0.835 RESID 73 (K): H 8.383 8.383 8.303 0.080 RESID 74 (Q): N 118.982 118.982 118.328 0.654 RESID 74 (Q): HA 4.074 4.074 4.162 -0.088 RESID 74 (Q): C 177.620 177.620 177.419 0.201 RESID 74 (Q): CA 58.834 58.834 58.221 0.613 RESID 74 (Q): CB 28.505 28.505 28.458 0.047 RESID 74 (Q): H 8.015 8.015 8.371 -0.356 RESID 75 (R): N 116.770 116.770 116.157 0.613 RESID 75 (R): HA 4.272 4.272 4.412 -0.140 RESID 75 (R): C 174.310 174.310 175.167 -0.857 RESID 75 (R): CA 55.950 55.950 55.276 0.674 RESID 75 (R): CB 31.780 31.780 30.339 1.441 RESID 75 (R): H 7.240 7.240 7.436 -0.196 RESID 76 (A): N 122.020 122.020 120.662 1.358 RESID 76 (A): HA 4.050 4.050 4.049 0.001 RESID 76 (A): C 176.240 176.240 176.926 -0.686 RESID 76 (A): CA 53.170 53.170 52.702 0.468 RESID 76 (A): CB 16.650 16.650 17.144 -0.494 RESID 76 (A): H 8.065 8.065 7.384 0.681 RESID 77 (I): N 122.300 122.300 119.865 2.435 RESID 77 (I): HA 4.502 4.502 4.284 0.218 RESID 77 (I): CA 58.610 58.610 59.005 -0.395 RESID 77 (I): CB 40.000 40.000 38.406 1.595 RESID 77 (I): H 8.080 8.080 8.021 0.059 RESID 78 (P): HA 4.454 4.454 4.562 -0.108 RESID 78 (P): C 174.680 174.680 175.486 -0.806 RESID 78 (P): CA 62.622 62.622 62.776 -0.154 RESID 78 (P): CB 32.772 32.772 32.216 0.556 RESID 79 (F): N 109.800 109.800 116.054 -6.254 RESID 79 (F): HA 5.656 5.656 5.553 0.103 RESID 79 (F): C 172.780 172.780 173.563 -0.783 RESID 79 (F): CA 55.612 55.612 55.777 -0.165 RESID 79 (F): CB 42.181 42.181 42.344 -0.163 RESID 79 (F): H 7.463 7.463 7.962 -0.499 RESID 80 (I): N 114.746 114.746 120.316 -5.570 RESID 80 (I): HA 4.545 4.545 4.720 -0.175 RESID 80 (I): C 174.750 174.750 175.335 -0.585 RESID 80 (I): CA 58.914 58.914 59.607 -0.693 RESID 80 (I): CB 43.079 43.079 42.044 1.035 RESID 80 (I): H 8.024 8.024 8.384 -0.360 RESID 81 (L): N 124.450 124.450 126.861 -2.411 RESID 81 (L): HA 5.470 5.470 5.072 0.398 RESID 81 (L): C 175.620 175.620 176.275 -0.655 RESID 81 (L): CA 53.345 53.345 53.456 -0.111 RESID 81 (L): CB 43.304 43.304 39.974 3.329 RESID 81 (L): H 8.935 8.935 9.006 -0.071 RESID 82 (H): N 126.167 126.167 126.179 -0.012 RESID 82 (H): HA 5.880 5.880 5.497 0.383 RESID 82 (H): C 172.730 172.730 174.559 -1.829 RESID 82 (H): CA 52.947 52.947 53.894 -0.947 RESID 82 (H): CB 31.171 31.171 30.241 0.930 RESID 82 (H): H 8.828 8.828 8.688 0.140 RESID 83 (T): N 114.001 114.001 119.313 -5.312 RESID 83 (T): HA 5.305 5.305 4.929 0.376 RESID 83 (T): C 172.800 172.800 173.850 -1.050 RESID 83 (T): CA 58.807 58.807 59.803 -0.996 RESID 83 (T): CB 69.366 69.366 71.364 -1.998 RESID 83 (T): H 7.252 7.252 7.643 -0.391 RESID 84 (G): N 115.666 115.666 110.482 5.184 RESID 84 (G): C 173.764 173.764 174.697 -0.933 RESID 84 (G): CA 45.284 45.284 45.249 0.035 RESID 84 (G): H 8.483 8.483 8.972 -0.489 RESID 85 (D): N 123.490 123.490 124.026 -0.536 RESID 85 (D): HA 4.982 4.982 4.962 0.020 RESID 85 (D): C 175.829 175.829 176.372 -0.543 RESID 85 (D): CA 53.420 53.420 53.261 0.159 RESID 85 (D): CB 41.560 41.560 39.519 2.041 RESID 85 (D): H 8.510 8.510 8.346 0.164 RESID 86 (L): N 122.010 122.010 120.715 1.295 RESID 86 (L): HA 3.997 3.997 4.024 -0.027 RESID 86 (L): C 178.242 178.242 177.795 0.447 RESID 86 (L): CA 57.410 57.410 58.338 -0.928 RESID 86 (L): CB 42.000 42.000 42.172 -0.172 RESID 86 (L): H 8.210 8.210 7.404 0.806 RESID 87 (D): N 117.260 117.260 117.584 -0.324 RESID 87 (D): HA 4.535 4.535 4.450 0.085 RESID 87 (D): C 178.351 178.351 179.061 -0.710 RESID 87 (D): CA 56.010 56.010 56.612 -0.602 RESID 87 (D): CB 41.400 41.400 40.804 0.596 RESID 87 (D): H 8.290 8.290 8.484 -0.194 RESID 88 (R): N 120.750 120.750 119.820 0.930 RESID 88 (R): HA 4.015 4.015 4.027 -0.012 RESID 88 (R): C 177.300 177.300 177.628 -0.328 RESID 88 (R): CA 58.340 58.340 58.434 -0.094 RESID 88 (R): CB 30.460 30.460 30.252 0.208 RESID 88 (R): H 8.040 8.040 8.554 -0.514 RESID 89 (H): N 115.580 115.580 115.630 -0.050 RESID 89 (H): HA 5.026 5.026 4.865 0.161 RESID 89 (H): C 175.670 175.670 175.469 0.201 RESID 89 (H): CA 55.300 55.300 55.116 0.184 RESID 89 (H): CB 29.890 29.890 30.054 -0.164 RESID 89 (H): H 7.900 7.900 8.038 -0.138 RESID 90 (G): N 108.320 108.320 109.094 -0.774 RESID 90 (G): C 175.880 175.880 175.367 0.513 RESID 90 (G): CA 48.310 48.310 47.191 1.119 RESID 90 (G): H 7.790 7.790 7.710 0.080 RESID 91 (E): N 120.490 120.490 121.588 -1.098 RESID 91 (E): HA 4.043 4.043 4.029 0.014 RESID 91 (E): C 178.410 178.410 178.380 0.030 RESID 91 (E): CA 59.200 59.200 59.136 0.064 RESID 91 (E): CB 29.240 29.240 29.134 0.106 RESID 91 (E): H 8.580 8.580 8.243 0.337 RESID 92 (L): N 121.740 121.740 120.798 0.942 RESID 92 (L): HA 4.048 4.048 4.027 0.021 RESID 92 (L): C 178.630 178.630 178.870 -0.240 RESID 92 (L): CA 57.690 57.690 57.878 -0.188 RESID 92 (L): CB 41.820 41.820 41.786 0.034 RESID 92 (L): H 7.690 7.690 8.022 -0.332 RESID 93 (L): N 117.310 117.310 119.163 -1.853 RESID 93 (L): HA 3.881 3.881 3.827 0.054 RESID 93 (L): C 174.967 174.967 179.032 -4.065 RESID 93 (L): CA 57.940 57.940 58.163 -0.223 RESID 93 (L): CB 40.640 40.640 41.144 -0.504 RESID 93 (L): H 8.160 8.160 8.499 -0.339 RESID 94 (R): N 117.940 117.940 118.598 -0.658 RESID 94 (R): HA 4.120 4.120 4.115 0.005 RESID 94 (R): C 177.870 177.870 178.506 -0.636 RESID 94 (R): CA 58.450 58.450 58.229 0.221 RESID 94 (R): CB 30.370 30.370 29.691 0.679 RESID 94 (R): H 7.770 7.770 8.102 -0.333 RESID 95 (K): N 118.380 118.380 117.750 0.630 RESID 95 (K): HA 4.160 4.160 4.174 -0.014 RESID 95 (K): C 177.730 177.730 178.299 -0.569 RESID 95 (K): CA 57.600 57.600 58.498 -0.898 RESID 95 (K): CB 32.770 32.770 32.837 -0.067 RESID 95 (K): H 7.640 7.640 7.486 0.154 RESID 96 (I): N 120.160 120.160 117.932 2.228 RESID 96 (I): HA 3.781 3.781 3.908 -0.127 RESID 96 (I): C 175.840 175.840 175.772 0.068 RESID 96 (I): CA 63.720 63.720 63.849 -0.129 RESID 96 (I): CB 38.670 38.670 38.728 -0.058 RESID 96 (I): H 7.980 7.980 7.797 0.183 RESID 97 (D): N 120.510 120.510 119.943 0.567 RESID 97 (D): HA 4.380 4.380 4.236 0.144 RESID 97 (D): C 173.580 173.580 173.789 -0.209 RESID 97 (D): CA 54.300 54.300 55.196 -0.896 RESID 97 (D): CB 39.490 39.490 40.373 -0.883 RESID 97 (D): H 8.160 8.160 8.112 0.048 RESID 98 (A): N 123.800 123.800 123.769 0.031 RESID 98 (A): HA 4.550 4.550 4.500 0.050 RESID 98 (A): CA 49.860 49.860 50.400 -0.540 RESID 98 (A): CB 21.070 21.070 20.755 0.315 RESID 98 (A): H 7.680 7.680 7.921 -0.241 RESID 99 (P): HA 4.370 4.370 4.407 -0.037 RESID 99 (P): C 174.760 174.760 175.581 -0.821 RESID 99 (P): CA 62.950 62.950 63.107 -0.157 RESID 99 (P): CB 32.310 32.310 31.935 0.375 RESID 100 (V): N 120.490 120.490 123.107 -2.617 RESID 100 (V): HA 4.832 4.832 4.644 0.188 RESID 100 (V): C 176.650 176.650 175.557 1.093 RESID 100 (V): CA 60.450 60.450 61.863 -1.413 RESID 100 (V): CB 34.830 34.830 34.278 0.552 RESID 100 (V): H 8.270 8.270 8.275 -0.005 RESID 101 (M): N 127.420 127.420 126.890 0.530 RESID 101 (M): HA 4.705 4.705 4.737 -0.032 RESID 101 (M): C 174.490 174.490 175.072 -0.582 RESID 101 (M): CA 54.730 54.730 53.236 1.494 RESID 101 (M): CB 34.560 34.560 33.066 1.494 RESID 101 (M): H 9.240 9.240 9.128 0.112 RESID 102 (A): N 128.590 128.590 128.743 -0.153 RESID 102 (A): HA 4.608 4.608 4.742 -0.134 RESID 102 (A): C 177.935 177.935 177.432 0.503 RESID 102 (A): CA 51.930 51.930 51.944 -0.014 RESID 102 (A): CB 19.040 19.040 19.846 -0.806 RESID 102 (A): H 8.760 8.760 8.593 0.167 RESID 103 (K): N 120.200 120.200 123.629 -3.429 RESID 103 (K): HA 4.284 4.284 4.935 -0.651 RESID 103 (K): CA 54.370 54.370 54.229 0.141 RESID 103 (K): CB 34.190 34.190 32.365 1.825 RESID 103 (K): H 7.300 7.300 7.991 -0.691 RESID 104 (P): HA 4.611 4.611 4.554 0.057 RESID 104 (P): C 174.980 174.980 175.742 -0.762 RESID 104 (P): CA 62.626 62.626 62.716 -0.090 RESID 104 (P): CB 33.867 33.867 32.440 1.427 RESID 105 (A): N 125.082 125.082 124.017 1.065 RESID 105 (A): HA 4.576 4.576 4.497 0.079 RESID 105 (A): C 176.890 176.890 175.643 1.247 RESID 105 (A): CA 51.177 51.177 51.272 -0.095 RESID 105 (A): CB 21.735 21.735 21.214 0.521 RESID 105 (A): H 8.668 8.668 8.092 0.576 RESID 106 (D): N 122.306 122.306 122.815 -0.509 RESID 106 (D): HA 4.636 4.636 4.642 -0.006 RESID 106 (D): C 178.383 178.383 177.722 0.661 RESID 106 (D): CA 54.312 54.312 54.328 -0.016 RESID 106 (D): CB 41.260 41.260 42.699 -1.439 RESID 106 (D): H 8.867 8.867 8.401 0.466 RESID 107 (T): N 119.540 119.540 117.255 2.285 RESID 107 (T): HA 3.573 3.573 3.992 -0.419 RESID 107 (T): C 176.393 176.393 176.365 0.028 RESID 107 (T): CA 65.940 65.940 64.323 1.617 RESID 107 (T): CB 68.191 68.191 68.819 -0.627 RESID 107 (T): H 8.658 8.658 8.491 0.167 RESID 108 (S): N 117.095 117.095 117.425 -0.330 RESID 108 (S): HA 4.140 4.140 4.011 0.129 RESID 108 (S): C 176.143 176.143 176.131 0.012 RESID 108 (S): CA 61.650 61.650 62.347 -0.697 RESID 108 (S): CB 62.450 62.450 62.450 -0.000 RESID 108 (S): H 8.480 8.480 8.807 -0.327 RESID 109 (D): N 122.520 122.520 123.873 -1.353 RESID 109 (D): HA 4.400 4.400 4.316 0.084 RESID 109 (D): C 178.499 178.499 178.362 0.137 RESID 109 (D): CA 56.990 56.990 58.193 -1.203 RESID 109 (D): CB 40.560 40.560 40.488 0.072 RESID 109 (D): H 7.350 7.350 7.681 -0.331 RESID 110 (V): N 120.210 120.210 119.179 1.031 RESID 110 (V): HA 3.262 3.262 3.552 -0.290 RESID 110 (V): C 176.535 176.535 177.948 -1.413 RESID 110 (V): CA 66.090 66.090 65.901 0.189 RESID 110 (V): CB 31.400 31.400 30.779 0.621 RESID 110 (V): H 7.440 7.440 7.516 -0.076 RESID 111 (A): N 118.790 118.790 122.011 -3.221 RESID 111 (A): HA 3.264 3.264 2.885 0.379 RESID 111 (A): C 179.030 179.030 179.328 -0.298 RESID 111 (A): CA 54.590 54.590 54.886 -0.296 RESID 111 (A): CB 16.480 16.480 17.460 -0.981 RESID 111 (A): H 7.610 7.610 8.094 -0.484 RESID 112 (K): N 115.540 115.540 118.397 -2.857 RESID 112 (K): HA 3.750 3.750 3.931 -0.181 RESID 112 (K): C 179.470 179.470 179.324 0.146 RESID 112 (K): CA 60.020 60.020 59.627 0.393 RESID 112 (K): CB 32.680 32.680 32.274 0.406 RESID 112 (K): H 7.840 7.840 8.037 -0.197 RESID 113 (R): N 118.590 118.590 117.694 0.896 RESID 113 (R): HA 4.021 4.021 4.361 -0.340 RESID 113 (R): C 179.120 179.120 178.806 0.314 RESID 113 (R): CA 58.180 58.180 57.861 0.320 RESID 113 (R): CB 29.530 29.530 29.571 -0.041 RESID 113 (R): H 7.860 7.860 7.882 -0.022 RESID 114 (A): N 120.520 120.520 122.572 -2.052 RESID 114 (A): HA 4.046 4.046 4.248 -0.202 RESID 114 (A): C 179.280 179.280 179.658 -0.378 RESID 114 (A): CA 55.070 55.070 54.834 0.235 RESID 114 (A): CB 17.920 17.920 18.896 -0.976 RESID 114 (A): H 8.190 8.190 7.635 0.555 RESID 115 (L): N 115.820 115.820 118.503 -2.683 RESID 115 (L): HA 4.225 4.225 4.045 0.180 RESID 115 (L): C 180.490 180.490 179.019 1.471 RESID 115 (L): CA 57.600 57.600 57.662 -0.062 RESID 115 (L): CB 40.590 40.590 41.934 -1.344 RESID 115 (L): H 8.320 8.320 8.755 -0.435 RESID 116 (E): N 119.789 119.789 118.706 1.083 RESID 116 (E): HA 4.109 4.109 4.185 -0.076 RESID 116 (E): C 178.790 178.790 178.977 -0.187 RESID 116 (E): CA 58.625 58.625 58.748 -0.123 RESID 116 (E): CB 29.548 29.548 29.002 0.546 RESID 116 (E): H 7.904 7.904 8.319 -0.415 RESID 117 (M): N 116.426 116.426 117.793 -1.367 RESID 117 (M): HA 4.245 4.245 4.345 -0.100 RESID 117 (M): C 176.890 176.890 177.258 -0.368 RESID 117 (M): CA 57.638 57.638 57.600 0.038 RESID 117 (M): CB 33.467 33.467 32.921 0.546 RESID 117 (M): H 7.712 7.712 7.701 0.011 RESID 118 (C): N 113.993 113.993 119.001 -5.008 RESID 118 (C): HA 4.699 4.699 4.531 0.168 RESID 118 (C): C 174.750 174.750 175.982 -1.232 RESID 118 (C): CA 58.541 58.541 59.658 -1.117 RESID 118 (C): CB 28.552 28.552 30.075 -1.523 RESID 118 (C): H 7.428 7.428 7.772 -0.344 RESID 119 (G): N 109.823 109.823 106.281 3.542 RESID 119 (G): C 174.660 174.660 173.786 0.874 RESID 119 (G): CA 45.709 45.709 45.021 0.688 RESID 119 (G): H 8.056 8.056 8.437 -0.381 RESID 120 (G): N 108.821 108.821 108.208 0.613 RESID 120 (G): C 173.790 173.790 174.025 -0.235 RESID 120 (G): CA 45.326 45.326 45.969 -0.643 RESID 120 (G): H 8.301 8.301 8.261 0.040 RESID 121 (D): N 120.383 120.383 118.390 1.993 RESID 121 (D): HA 4.591 4.591 4.374 0.217 RESID 121 (D): C 176.160 176.160 175.088 1.072 RESID 121 (D): CA 54.313 54.313 55.004 -0.691 RESID 121 (D): CB 41.079 41.079 40.633 0.446 RESID 121 (D): H 8.438 8.438 8.033 0.405 RESID 122 (K): N 121.450 121.450 118.622 2.828 RESID 122 (K): HA 4.350 4.350 4.458 -0.108 RESID 122 (K): C 177.184 177.184 174.385 2.799 RESID 122 (K): CA 55.890 55.890 55.987 -0.097 RESID 122 (K): CB 33.190 33.190 34.466 -1.276 RESID 122 (K): H 8.258 8.258 7.696 0.562 RESID 123 (E): N 123.560 123.560 124.726 -1.166 RESID 123 (E): HA 4.550 4.550 4.698 -0.148 RESID 123 (E): CA 54.470 54.470 53.414 1.056 RESID 123 (E): CB 29.640 29.640 30.228 -0.588 RESID 123 (E): H 8.420 8.420 8.400 0.020 RESID 124 (P): HA 4.384 4.384 4.493 -0.109 RESID 124 (P): C 175.770 175.770 175.450 0.320 RESID 124 (P): CA 63.350 63.350 63.108 0.242 RESID 124 (P): CB 32.300 32.300 32.278 0.022 N HA C CA CB H RESID 3 (M): 2.472 0.367 -0.215 -0.634 0.686 -0.058 RESID 4 (G): 3.036 ----- -0.682 0.107 ----- 0.334 RESID 5 (M): -1.456 -0.216 ----- 0.018 -0.668 0.305 RESID 6 (P): ----- -0.012 -1.281 0.697 0.313 ----- RESID 7 (K): -1.185 0.294 -0.009 -1.252 0.617 0.409 RESID 8 (V): -0.630 -0.110 0.207 -1.063 2.318 -0.193 RESID 9 (L): -3.986 0.310 -0.712 -0.272 1.676 -0.908 RESID 10 (V): -0.316 0.183 -1.248 -0.295 2.031 -0.183 RESID 11 (L): -0.828 0.185 -1.053 -0.593 3.583 -0.754 RESID 12 (E): 3.147 -0.226 -1.448 0.666 -0.952 -0.274 RESID 13 (D): -2.507 0.040 -0.614 0.313 -1.230 0.121 RESID 14 (E): 5.554 0.175 ----- 0.445 0.113 1.491 RESID 15 (P): ----- 0.035 1.051 0.011 0.596 ----- RESID 16 (L): -0.596 -0.022 0.457 0.065 0.460 0.740 RESID 17 (I): -2.016 0.142 0.231 -1.462 -0.531 -0.665 RESID 18 (A): -0.792 -0.166 -0.394 0.349 -0.071 -0.729 RESID 19 (M): -2.940 -0.079 -0.931 -0.840 0.198 -0.134 RESID 20 (N): -1.157 -0.140 0.977 -0.087 -0.357 -0.468 RESID 21 (L): -0.635 -0.012 -0.744 -0.171 0.736 -0.172 RESID 22 (Q): 1.705 0.010 -0.498 0.956 -1.771 0.280 RESID 23 (Y): -0.951 0.279 0.173 -0.853 -0.764 0.025 RESID 24 (A): -1.465 0.090 1.621 0.100 0.000 -0.038 RESID 25 (F): -1.956 -0.178 0.612 0.907 0.622 -0.270 RESID 26 (E): 2.491 0.065 3.141 1.206 -0.547 0.618 RESID 27 (D): 2.949 -0.034 -0.079 0.514 -0.430 0.565 RESID 28 (E): -1.856 0.010 -0.740 -1.090 0.114 -0.481 RESID 29 (G): -0.763 ----- 0.328 0.422 ----- 0.180 RESID 30 (A): -0.244 -0.449 0.798 -0.126 -0.395 0.071 RESID 31 (E): 0.020 -0.093 0.747 0.149 -0.149 0.077 RESID 32 (V): -2.495 -0.168 -0.260 0.403 1.402 0.357 RESID 33 (V): 0.497 -0.105 -0.435 0.666 0.330 0.088 RESID 34 (V): -2.094 0.547 0.497 0.658 0.675 -0.059 RESID 35 (A): -0.138 -0.291 -1.357 -0.979 0.549 0.553 RESID 36 (A): -2.194 -0.004 -0.024 -0.821 1.852 -0.216 RESID 37 (T): -4.138 0.160 -0.583 -2.576 0.859 -0.186 RESID 38 (C): -0.383 -0.413 -0.903 -0.623 -1.342 0.519 RESID 39 (E): -2.031 -0.102 0.406 0.692 -0.271 0.374 RESID 40 (Q): -0.182 0.056 -2.254 -0.412 0.385 -0.183 RESID 41 (A): -0.823 -0.243 -0.894 -0.010 1.435 0.430 RESID 42 (L): -2.707 -0.030 1.034 0.154 0.101 0.012 RESID 43 (K): 1.301 0.212 -0.309 -0.835 0.066 -0.846 RESID 44 (S): 0.007 -0.090 -0.312 1.407 -0.062 0.390 RESID 45 (L): -1.983 0.112 -1.593 -1.242 0.628 -0.374 RESID 46 (A): -0.881 0.026 0.506 -0.624 0.080 -0.593 RESID 47 (D): -2.601 0.033 -0.697 0.116 0.538 -0.433 RESID 48 (N): 0.327 0.071 ----- 0.070 1.789 -0.588 RESID 49 (P): ----- -0.076 -0.481 -0.239 -1.349 ----- RESID 50 (I): -2.123 -0.071 -0.807 -1.935 1.583 -0.550 RESID 51 (D): -2.730 0.011 -0.611 0.513 1.509 0.786 RESID 52 (V): -1.153 0.042 -1.839 -0.379 -1.974 -0.244 RESID 53 (A): -0.930 0.459 0.168 -0.329 2.915 -0.981 RESID 54 (V): 2.333 -0.326 -0.336 0.160 0.459 0.013 RESID 55 (L): -3.863 0.205 0.559 -0.553 -1.065 -0.073 RESID 56 (D): -0.131 0.687 -1.776 -0.288 0.228 -0.553 RESID 57 (V): -2.885 0.197 -0.147 2.533 1.588 -1.448 RESID 58 (N): -4.810 -0.166 -1.696 1.677 0.762 0.415 RESID 59 (L): 10.879 0.378 -2.067 -2.230 -0.710 0.304 RESID 60 (G): 4.523 ----- ----- -0.568 ----- 0.253 RESID 61 (P): ----- 0.111 0.545 -0.244 -0.158 ----- RESID 62 (K): 2.126 0.078 0.203 -0.562 -0.188 0.798 RESID 63 (S): -2.759 0.416 -0.549 -1.306 1.588 -0.519 RESID 64 (H): 3.642 1.098 1.843 -0.119 1.391 0.117 RESID 65 (C): -9.889 -0.187 1.078 -0.221 3.377 -0.246 RESID 66 (G): 7.121 ----- ----- 2.865 ----- 3.044 RESID 67 (P): ----- 0.140 1.648 -0.236 1.590 ----- RESID 68 (V): -0.363 -0.087 -1.058 -1.278 0.230 -0.406 RESID 69 (A): -0.222 -0.236 0.343 0.019 0.070 0.239 RESID 70 (D): -2.557 0.032 0.274 0.137 -0.188 0.478 RESID 71 (A): 0.276 0.039 0.757 -0.001 0.359 -0.832 RESID 72 (L): 1.349 0.009 0.321 0.869 -0.860 -0.003 RESID 73 (K): 0.810 0.256 1.100 0.404 0.835 0.080 RESID 74 (Q): 0.654 -0.088 0.201 0.613 0.047 -0.356 RESID 75 (R): 0.613 -0.140 -0.857 0.674 1.441 -0.196 RESID 76 (A): 1.358 0.001 -0.686 0.468 -0.494 0.681 RESID 77 (I): 2.435 0.218 ----- -0.395 1.595 0.059 RESID 78 (P): ----- -0.108 -0.806 -0.154 0.556 ----- RESID 79 (F): -6.254 0.103 -0.783 -0.165 -0.163 -0.499 RESID 80 (I): -5.570 -0.175 -0.585 -0.693 1.035 -0.360 RESID 81 (L): -2.411 0.398 -0.655 -0.111 3.329 -0.071 RESID 82 (H): -0.012 0.383 -1.829 -0.947 0.930 0.140 RESID 83 (T): -5.312 0.376 -1.050 -0.996 -1.998 -0.391 RESID 84 (G): 5.184 ----- -0.933 0.035 ----- -0.489 RESID 85 (D): -0.536 0.020 -0.543 0.159 2.041 0.164 RESID 86 (L): 1.295 -0.027 0.447 -0.928 -0.172 0.806 RESID 87 (D): -0.324 0.085 -0.710 -0.602 0.596 -0.194 RESID 88 (R): 0.930 -0.012 -0.328 -0.094 0.208 -0.514 RESID 89 (H): -0.050 0.161 0.201 0.184 -0.164 -0.138 RESID 90 (G): -0.774 ----- 0.513 1.119 ----- 0.080 RESID 91 (E): -1.098 0.014 0.030 0.064 0.106 0.337 RESID 92 (L): 0.942 0.021 -0.240 -0.188 0.034 -0.332 RESID 93 (L): -1.853 0.054 -4.065 -0.223 -0.504 -0.339 RESID 94 (R): -0.658 0.005 -0.636 0.221 0.679 -0.333 RESID 95 (K): 0.630 -0.014 -0.569 -0.898 -0.067 0.154 RESID 96 (I): 2.228 -0.127 0.068 -0.129 -0.058 0.183 RESID 97 (D): 0.567 0.144 -0.209 -0.896 -0.883 0.048 RESID 98 (A): 0.031 0.050 ----- -0.540 0.315 -0.241 RESID 99 (P): ----- -0.037 -0.821 -0.157 0.375 ----- RESID 100 (V): -2.617 0.188 1.093 -1.413 0.552 -0.005 RESID 101 (M): 0.530 -0.032 -0.582 1.494 1.494 0.112 RESID 102 (A): -0.153 -0.134 0.503 -0.014 -0.806 0.167 RESID 103 (K): -3.429 -0.651 ----- 0.141 1.825 -0.691 RESID 104 (P): ----- 0.057 -0.762 -0.090 1.427 ----- RESID 105 (A): 1.065 0.079 1.247 -0.095 0.521 0.576 RESID 106 (D): -0.509 -0.006 0.661 -0.016 -1.439 0.466 RESID 107 (T): 2.285 -0.419 0.028 1.617 -0.627 0.167 RESID 108 (S): -0.330 0.129 0.012 -0.697 -0.000 -0.327 RESID 109 (D): -1.353 0.084 0.137 -1.203 0.072 -0.331 RESID 110 (V): 1.031 -0.290 -1.413 0.189 0.621 -0.076 RESID 111 (A): -3.221 0.379 -0.298 -0.296 -0.981 -0.484 RESID 112 (K): -2.857 -0.181 0.146 0.393 0.406 -0.197 RESID 113 (R): 0.896 -0.340 0.314 0.320 -0.041 -0.022 RESID 114 (A): -2.052 -0.202 -0.378 0.235 -0.976 0.555 RESID 115 (L): -2.683 0.180 1.471 -0.062 -1.344 -0.435 RESID 116 (E): 1.083 -0.076 -0.187 -0.123 0.546 -0.415 RESID 117 (M): -1.367 -0.100 -0.368 0.038 0.546 0.011 RESID 118 (C): -5.008 0.168 -1.232 -1.117 -1.523 -0.344 RESID 119 (G): 3.542 ----- 0.874 0.688 ----- -0.381 RESID 120 (G): 0.613 ----- -0.235 -0.643 ----- 0.040 RESID 121 (D): 1.993 0.217 1.072 -0.691 0.446 0.405 RESID 122 (K): 2.828 -0.108 2.799 -0.097 -1.276 0.562 RESID 123 (E): -1.166 -0.148 ----- 1.056 -0.588 0.020 RESID 124 (P): ----- -0.109 0.320 0.242 0.022 ----- DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 114 Average Difference: 0.424 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 131 Average Difference: -0.034 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 114 Average Difference: 0.168 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 123 Average Difference: 0.091 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 115 Average Difference: -0.296 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 114 Average Difference: 0.024 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 123.085 0.338 RESID 2 (A): HA 4.357 4.357 4.157 0.200 RESID 2 (A): C 177.811 177.811 176.745 1.066 RESID 2 (A): CA 52.652 52.652 52.625 0.027 RESID 2 (A): CB 19.488 19.488 18.230 1.258 RESID 2 (A): H 7.983 7.983 8.088 -0.105 RESID 3 (M): N 119.390 119.390 118.758 0.632 RESID 3 (M): HA 4.482 4.482 4.550 -0.068 RESID 3 (M): C 176.569 176.569 175.902 0.667 RESID 3 (M): CA 55.570 55.570 55.399 0.171 RESID 3 (M): CB 32.900 32.900 33.051 -0.151 RESID 3 (M): H 8.570 8.570 8.031 0.539 RESID 4 (G): N 110.130 110.130 110.734 -0.604 RESID 4 (G): C 173.630 173.630 173.575 0.055 RESID 4 (G): CA 45.270 45.270 44.822 0.448 RESID 4 (G): H 8.370 8.370 8.401 -0.031 RESID 5 (M): N 121.570 121.570 118.834 2.736 RESID 5 (M): HA 4.780 4.780 4.374 0.406 RESID 5 (M): CA 53.630 53.630 54.963 -1.333 RESID 5 (M): CB 33.140 33.140 32.700 0.440 RESID 5 (M): H 8.210 8.210 8.061 0.149 RESID 6 (P): HA 4.505 4.505 4.555 -0.050 RESID 6 (P): C 174.520 174.520 175.921 -1.401 RESID 6 (P): CA 62.980 62.980 62.443 0.537 RESID 6 (P): CB 32.400 32.400 32.528 -0.128 RESID 7 (K): N 123.443 123.443 125.626 -2.183 RESID 7 (K): HA 5.000 5.000 4.746 0.254 RESID 7 (K): C 175.920 175.920 176.073 -0.153 RESID 7 (K): CA 54.911 54.911 55.244 -0.333 RESID 7 (K): CB 33.635 33.635 32.491 1.144 RESID 7 (K): H 9.675 9.675 9.458 0.217 RESID 8 (V): N 125.859 125.859 127.830 -1.971 RESID 8 (V): HA 4.723 4.723 4.906 -0.183 RESID 8 (V): C 174.630 174.630 174.004 0.626 RESID 8 (V): CA 59.726 59.726 60.849 -1.123 RESID 8 (V): CB 34.991 34.991 33.485 1.506 RESID 8 (V): H 8.851 8.851 9.123 -0.272 RESID 9 (L): N 127.114 127.114 129.856 -2.742 RESID 9 (L): HA 5.190 5.190 4.906 0.284 RESID 9 (L): C 174.090 174.090 174.591 -0.501 RESID 9 (L): CA 53.090 53.090 53.066 0.024 RESID 9 (L): CB 45.007 45.007 44.121 0.886 RESID 9 (L): H 7.881 7.881 8.700 -0.819 RESID 10 (V): N 128.024 128.024 128.510 -0.486 RESID 10 (V): HA 4.647 4.647 4.409 0.238 RESID 10 (V): C 172.900 172.900 174.134 -1.234 RESID 10 (V): CA 61.206 61.206 62.248 -1.042 RESID 10 (V): CB 34.541 34.541 32.803 1.738 RESID 10 (V): H 8.952 8.952 9.258 -0.305 RESID 11 (L): N 128.979 128.979 130.150 -1.171 RESID 11 (L): HA 5.504 5.504 5.294 0.210 RESID 11 (L): C 174.450 174.450 175.332 -0.882 RESID 11 (L): CA 52.328 52.328 53.112 -0.784 RESID 11 (L): CB 45.000 45.000 41.334 3.666 RESID 11 (L): H 8.433 8.433 9.201 -0.768 RESID 12 (E): N 128.158 128.158 125.084 3.074 RESID 12 (E): HA 4.294 4.294 4.536 -0.242 RESID 12 (E): C 173.120 173.120 174.596 -1.476 RESID 12 (E): CA 56.964 56.964 56.022 0.942 RESID 12 (E): CB 32.201 32.201 33.025 -0.824 RESID 12 (E): H 8.532 8.532 8.445 0.087 RESID 13 (D): N 123.077 123.077 125.814 -2.737 RESID 13 (D): HA 4.659 4.659 4.573 0.086 RESID 13 (D): C 176.090 176.090 176.861 -0.771 RESID 13 (D): CA 55.140 55.140 54.658 0.482 RESID 13 (D): CB 40.524 40.524 41.655 -1.131 RESID 13 (D): H 8.803 8.803 8.629 0.174 RESID 14 (E): N 126.685 126.685 120.676 6.009 RESID 14 (E): HA 4.809 4.809 4.600 0.209 RESID 14 (E): CA 54.574 54.574 54.187 0.387 RESID 14 (E): CB 29.310 29.310 29.575 -0.265 RESID 14 (E): H 10.077 10.077 8.261 1.816 RESID 15 (P): HA 4.273 4.273 4.157 0.116 RESID 15 (P): C 179.110 179.110 177.828 1.282 RESID 15 (P): CA 65.472 65.472 65.755 -0.283 RESID 15 (P): CB 32.462 32.462 31.737 0.725 RESID 16 (L): N 118.358 118.358 118.785 -0.427 RESID 16 (L): HA 4.131 4.131 4.089 0.042 RESID 16 (L): C 179.260 179.260 178.549 0.711 RESID 16 (L): CA 58.306 58.306 57.900 0.406 RESID 16 (L): CB 41.731 41.731 41.705 0.026 RESID 16 (L): H 8.851 8.851 7.753 1.098 RESID 17 (I): N 117.680 117.680 119.232 -1.552 RESID 17 (I): HA 3.832 3.832 3.659 0.173 RESID 17 (I): C 178.230 178.230 177.726 0.504 RESID 17 (I): CA 63.344 63.344 64.648 -1.304 RESID 17 (I): CB 36.564 36.564 37.066 -0.502 RESID 17 (I): H 6.886 6.886 7.517 -0.631 RESID 18 (A): N 122.321 122.321 122.861 -0.540 RESID 18 (A): HA 3.720 3.720 3.920 -0.200 RESID 18 (A): C 178.900 178.900 179.292 -0.392 RESID 18 (A): CA 55.890 55.890 55.577 0.313 RESID 18 (A): CB 18.165 18.165 18.132 0.033 RESID 18 (A): H 7.988 7.988 8.584 -0.596 RESID 19 (M): N 115.807 115.807 117.670 -1.863 RESID 19 (M): HA 3.999 3.999 3.843 0.156 RESID 19 (M): C 177.180 177.180 178.026 -0.846 RESID 19 (M): CA 58.144 58.144 58.925 -0.781 RESID 19 (M): CB 32.852 32.852 32.555 0.297 RESID 19 (M): H 8.204 8.204 8.387 -0.183 RESID 20 (N): N 117.843 117.843 119.310 -1.467 RESID 20 (N): HA 4.545 4.545 4.608 -0.063 RESID 20 (N): C 179.590 179.590 178.212 1.378 RESID 20 (N): CA 56.222 56.222 56.263 -0.041 RESID 20 (N): CB 38.005 38.005 38.402 -0.397 RESID 20 (N): H 7.839 7.839 8.118 -0.279 RESID 21 (L): N 121.749 121.749 121.552 0.197 RESID 21 (L): HA 4.055 4.055 4.052 0.003 RESID 21 (L): C 177.750 177.750 178.777 -1.027 RESID 21 (L): CA 58.268 58.268 58.539 -0.271 RESID 21 (L): CB 42.605 42.605 41.864 0.742 RESID 21 (L): H 8.601 8.601 8.864 -0.263 RESID 22 (Q): N 120.991 120.991 119.458 1.533 RESID 22 (Q): HA 3.935 3.935 3.952 -0.017 RESID 22 (Q): C 178.070 178.070 178.630 -0.560 RESID 22 (Q): CA 60.463 60.463 59.418 1.045 RESID 22 (Q): CB 26.902 26.902 28.503 -1.601 RESID 22 (Q): H 8.749 8.749 8.264 0.485 RESID 23 (Y): N 117.446 117.446 118.406 -0.960 RESID 23 (Y): HA 4.517 4.517 4.538 -0.021 RESID 23 (Y): C 178.210 178.210 178.410 -0.200 RESID 23 (Y): CA 59.425 59.425 59.110 0.315 RESID 23 (Y): CB 36.975 36.975 37.764 -0.789 RESID 23 (Y): H 8.450 8.450 8.249 0.201 RESID 24 (A): N 121.627 121.627 123.286 -1.659 RESID 24 (A): HA 4.100 4.100 4.040 0.060 RESID 24 (A): C 180.910 180.910 179.266 1.644 RESID 24 (A): CA 55.060 55.060 54.938 0.122 RESID 24 (A): CB 18.070 18.070 18.065 0.005 RESID 24 (A): H 7.765 7.765 8.281 -0.516 RESID 25 (F): N 115.589 115.589 117.767 -2.178 RESID 25 (F): HA 3.940 3.940 4.130 -0.190 RESID 25 (F): C 179.090 179.090 178.484 0.606 RESID 25 (F): CA 63.453 63.453 62.492 0.961 RESID 25 (F): CB 39.484 39.484 38.965 0.519 RESID 25 (F): H 8.348 8.348 8.761 -0.414 RESID 26 (E): N 121.198 121.198 119.036 2.162 RESID 26 (E): HA 4.429 4.429 4.394 0.035 RESID 26 (E): C 181.680 181.680 178.577 3.103 RESID 26 (E): CA 59.737 59.737 58.737 1.000 RESID 26 (E): CB 28.925 28.925 29.493 -0.568 RESID 26 (E): H 8.822 8.822 8.191 0.631 RESID 27 (D): N 121.846 121.846 118.964 2.882 RESID 27 (D): HA 4.468 4.468 4.467 0.001 RESID 27 (D): C 177.880 177.880 177.965 -0.085 RESID 27 (D): CA 56.996 56.996 56.564 0.432 RESID 27 (D): CB 40.640 40.640 41.047 -0.407 RESID 27 (D): H 8.424 8.424 7.855 0.569 RESID 28 (E): N 115.759 115.759 116.873 -1.114 RESID 28 (E): HA 4.331 4.331 4.436 -0.105 RESID 28 (E): C 176.460 176.460 176.741 -0.281 RESID 28 (E): CA 55.395 55.395 55.783 -0.388 RESID 28 (E): CB 30.264 30.264 29.804 0.460 RESID 28 (E): H 7.170 7.170 7.609 -0.439 RESID 29 (G): N 106.899 106.899 107.760 -0.861 RESID 29 (G): C 173.160 173.160 173.020 0.140 RESID 29 (G): CA 45.589 45.589 45.420 0.169 RESID 29 (G): H 7.889 7.889 7.806 0.083 RESID 30 (A): N 121.007 121.007 121.803 -0.796 RESID 30 (A): HA 4.680 4.680 5.165 -0.485 RESID 30 (A): C 175.880 175.880 175.197 0.683 RESID 30 (A): CA 50.666 50.666 50.794 -0.128 RESID 30 (A): CB 21.882 21.882 22.259 -0.377 RESID 30 (A): H 7.743 7.743 7.606 0.137 RESID 31 (E): N 120.065 120.065 119.298 0.767 RESID 31 (E): HA 4.664 4.664 4.815 -0.151 RESID 31 (E): C 175.430 175.430 174.603 0.827 RESID 31 (E): CA 55.136 55.136 54.476 0.660 RESID 31 (E): CB 32.126 32.126 32.858 -0.731 RESID 31 (E): H 8.595 8.595 8.606 -0.011 RESID 32 (V): N 123.414 123.414 124.880 -1.466 RESID 32 (V): HA 4.787 4.787 4.816 -0.029 RESID 32 (V): C 175.290 175.290 175.676 -0.386 RESID 32 (V): CA 60.802 60.802 59.900 0.902 RESID 32 (V): CB 34.991 34.991 33.546 1.445 RESID 32 (V): H 8.872 8.872 8.460 0.412 RESID 33 (V): N 128.158 128.158 127.371 0.787 RESID 33 (V): HA 4.226 4.226 4.377 -0.151 RESID 33 (V): C 173.830 173.830 174.503 -0.673 RESID 33 (V): CA 60.990 60.990 60.823 0.167 RESID 33 (V): CB 33.736 33.736 34.003 -0.267 RESID 33 (V): H 9.042 9.042 9.139 -0.097 RESID 34 (V): N 126.239 126.239 126.483 -0.244 RESID 34 (V): HA 4.751 4.751 4.509 0.242 RESID 34 (V): C 175.100 175.100 175.092 0.008 RESID 34 (V): CA 61.389 61.389 61.409 -0.020 RESID 34 (V): CB 33.193 33.193 32.995 0.199 RESID 34 (V): H 8.522 8.522 8.484 0.038 RESID 35 (A): N 129.955 129.955 129.224 0.731 RESID 35 (A): HA 4.682 4.682 5.012 -0.330 RESID 35 (A): C 174.380 174.380 175.851 -1.471 RESID 35 (A): CA 50.154 50.154 50.663 -0.509 RESID 35 (A): CB 22.922 22.922 22.545 0.377 RESID 35 (A): H 9.388 9.388 8.983 0.405 RESID 36 (A): N 121.011 121.011 123.188 -2.177 RESID 36 (A): HA 4.632 4.632 4.637 -0.005 RESID 36 (A): C 176.490 176.490 176.599 -0.109 RESID 36 (A): CA 51.778 51.778 52.511 -0.733 RESID 36 (A): CB 21.506 21.506 19.456 2.050 RESID 36 (A): H 8.539 8.539 8.641 -0.102 RESID 37 (T): N 102.880 102.880 107.111 -4.231 RESID 37 (T): HA 4.620 4.620 4.508 0.112 RESID 37 (T): C 174.710 174.710 175.214 -0.504 RESID 37 (T): CA 57.520 57.520 59.999 -2.479 RESID 37 (T): CB 72.972 72.972 72.349 0.623 RESID 37 (T): H 7.019 7.019 7.386 -0.367 RESID 38 (C): N 120.553 120.553 120.660 -0.107 RESID 38 (C): HA 3.677 3.677 4.130 -0.453 RESID 38 (C): C 176.020 176.020 176.914 -0.894 RESID 38 (C): CA 63.179 63.179 63.256 -0.077 RESID 38 (C): CB 26.317 26.317 27.650 -1.333 RESID 38 (C): H 9.398 9.398 8.855 0.543 RESID 39 (E): N 118.521 118.521 120.239 -1.718 RESID 39 (E): HA 3.829 3.829 3.973 -0.144 RESID 39 (E): C 179.470 179.470 179.188 0.282 RESID 39 (E): CA 60.594 60.594 59.690 0.904 RESID 39 (E): CB 28.963 28.963 29.212 -0.249 RESID 39 (E): H 8.960 8.960 8.660 0.300 RESID 40 (Q): N 118.602 118.602 118.975 -0.373 RESID 40 (Q): HA 4.021 4.021 4.020 0.001 RESID 40 (Q): C 176.211 176.211 178.310 -2.099 RESID 40 (Q): CA 58.306 58.306 58.642 -0.336 RESID 40 (Q): CB 28.925 28.925 28.550 0.375 RESID 40 (Q): H 7.855 7.855 8.031 -0.176 RESID 41 (A): N 122.395 122.395 123.410 -1.015 RESID 41 (A): HA 3.735 3.735 3.966 -0.231 RESID 41 (A): C 178.440 178.440 179.461 -1.021 RESID 41 (A): CA 55.178 55.178 55.277 -0.099 RESID 41 (A): CB 19.872 19.872 18.384 1.488 RESID 41 (A): H 8.009 8.009 7.585 0.424 RESID 42 (L): N 116.832 116.832 118.386 -1.554 RESID 42 (L): HA 3.875 3.875 3.818 0.057 RESID 42 (L): C 180.080 180.080 179.123 0.957 RESID 42 (L): CA 58.011 58.011 57.686 0.325 RESID 42 (L): CB 40.961 40.961 41.247 -0.286 RESID 42 (L): H 8.497 8.497 8.473 0.024 RESID 43 (K): N 121.087 121.087 120.372 0.715 RESID 43 (K): HA 4.065 4.065 3.902 0.163 RESID 43 (K): C 178.500 178.500 178.898 -0.398 RESID 43 (K): CA 59.256 59.256 59.992 -0.736 RESID 43 (K): CB 32.295 32.295 32.350 -0.055 RESID 43 (K): H 7.593 7.593 8.188 -0.595 RESID 44 (S): N 115.150 115.150 115.513 -0.363 RESID 44 (S): HA 4.130 4.130 4.223 -0.093 RESID 44 (S): C 176.430 176.430 176.900 -0.470 RESID 44 (S): CA 62.900 62.900 62.097 0.803 RESID 44 (S): CB 62.900 62.900 63.019 -0.119 RESID 44 (S): H 8.100 8.100 7.864 0.236 RESID 45 (L): N 120.050 120.050 121.561 -1.511 RESID 45 (L): HA 4.121 4.121 4.064 0.057 RESID 45 (L): C 177.260 177.260 177.566 -0.306 RESID 45 (L): CA 56.770 56.770 57.517 -0.747 RESID 45 (L): CB 42.389 42.389 42.028 0.361 RESID 45 (L): H 8.050 8.050 8.155 -0.105 RESID 46 (A): N 119.940 119.940 119.695 0.245 RESID 46 (A): HA 4.093 4.093 4.230 -0.137 RESID 46 (A): C 179.310 179.310 179.057 0.253 RESID 46 (A): CA 54.126 54.126 53.830 0.296 RESID 46 (A): CB 18.412 18.412 19.025 -0.613 RESID 46 (A): H 7.360 7.360 7.554 -0.194 RESID 47 (D): N 115.277 115.277 118.555 -3.278 RESID 47 (D): HA 4.610 4.610 4.626 -0.016 RESID 47 (D): C 175.930 175.930 176.404 -0.474 RESID 47 (D): CA 55.087 55.087 55.383 -0.296 RESID 47 (D): CB 42.364 42.364 41.974 0.390 RESID 47 (D): H 7.583 7.583 8.392 -0.809 RESID 48 (N): N 116.977 116.977 116.170 0.807 RESID 48 (N): HA 5.219 5.219 5.130 0.089 RESID 48 (N): CA 51.096 51.096 50.988 0.108 RESID 48 (N): CB 42.381 42.381 41.016 1.365 RESID 48 (N): H 7.727 7.727 7.915 -0.188 RESID 49 (P): HA 4.551 4.551 4.620 -0.069 RESID 49 (P): C 174.890 174.890 175.506 -0.616 RESID 49 (P): CA 62.093 62.093 62.272 -0.179 RESID 49 (P): CB 29.940 29.940 31.209 -1.269 RESID 50 (I): N 122.280 122.280 124.539 -2.259 RESID 50 (I): HA 3.908 3.908 3.937 -0.029 RESID 50 (I): C 174.840 174.840 175.940 -1.100 RESID 50 (I): CA 58.580 58.580 60.679 -2.099 RESID 50 (I): CB 38.850 38.850 37.013 1.837 RESID 50 (I): H 7.420 7.420 7.936 -0.516 RESID 51 (D): N 123.770 123.770 126.962 -3.192 RESID 51 (D): HA 4.749 4.749 4.740 0.009 RESID 51 (D): C 175.114 175.114 175.628 -0.514 RESID 51 (D): CA 56.930 56.930 56.468 0.462 RESID 51 (D): CB 44.360 44.360 42.709 1.651 RESID 51 (D): H 9.310 9.310 8.840 0.470 RESID 52 (V): N 114.454 114.454 115.998 -1.544 RESID 52 (V): HA 4.874 4.874 4.944 -0.070 RESID 52 (V): C 171.129 171.129 173.296 -2.167 RESID 52 (V): CA 59.850 59.850 59.996 -0.146 RESID 52 (V): CB 32.980 32.980 34.956 -1.976 RESID 52 (V): H 7.580 7.580 7.550 0.030 RESID 53 (A): N 124.620 124.620 126.078 -1.458 RESID 53 (A): HA 5.665 5.665 5.275 0.390 RESID 53 (A): C 175.100 175.100 175.169 -0.069 RESID 53 (A): CA 49.810 49.810 50.360 -0.550 RESID 53 (A): CB 25.750 25.750 22.643 3.107 RESID 53 (A): H 7.780 7.780 8.459 -0.679 RESID 54 (V): N 118.950 118.950 115.812 3.138 RESID 54 (V): HA 4.647 4.647 5.185 -0.538 RESID 54 (V): C 174.020 174.020 174.311 -0.291 RESID 54 (V): CA 61.580 61.580 60.794 0.786 RESID 54 (V): CB 34.320 34.320 33.953 0.367 RESID 54 (V): H 8.730 8.730 8.897 -0.167 RESID 55 (L): N 124.820 124.820 128.187 -3.367 RESID 55 (L): HA 4.953 4.953 4.697 0.256 RESID 55 (L): C 176.110 176.110 175.459 0.651 RESID 55 (L): CA 53.540 53.540 53.847 -0.307 RESID 55 (L): CB 42.690 42.690 43.851 -1.161 RESID 55 (L): H 9.240 9.240 9.291 -0.051 RESID 56 (D): N 124.220 124.220 124.971 -0.751 RESID 56 (D): HA 5.629 5.629 4.769 0.860 RESID 56 (D): C 174.460 174.460 177.252 -2.792 RESID 56 (D): CA 52.930 52.930 52.870 0.060 RESID 56 (D): CB 43.400 43.400 41.431 1.968 RESID 56 (D): H 8.360 8.360 8.735 -0.375 RESID 57 (V): N 119.581 119.581 125.404 -5.823 RESID 57 (V): HA 4.239 4.239 3.656 0.583 RESID 57 (V): C 175.480 175.480 175.977 -0.497 RESID 57 (V): CA 64.564 64.564 64.048 0.516 RESID 57 (V): CB 32.520 32.520 31.636 0.884 RESID 57 (V): H 7.022 7.022 8.227 -1.205 RESID 58 (N): N 114.490 114.490 116.253 -1.763 RESID 58 (N): HA 4.693 4.693 4.796 -0.103 RESID 58 (N): C 173.400 173.400 175.109 -1.709 RESID 58 (N): CA 53.570 53.570 51.904 1.666 RESID 58 (N): CB 38.820 38.820 39.146 -0.326 RESID 58 (N): H 8.600 8.600 8.313 0.287 RESID 59 (L): N 130.670 130.670 121.386 9.284 RESID 59 (L): HA 4.647 4.647 4.207 0.440 RESID 59 (L): C 175.340 175.340 177.522 -2.182 RESID 59 (L): CA 53.550 53.550 56.052 -2.502 RESID 59 (L): CB 41.430 41.430 42.374 -0.944 RESID 59 (L): H 8.260 8.260 8.176 0.084 RESID 60 (G): N 109.030 109.030 103.568 5.462 RESID 60 (G): CA 44.610 44.610 44.983 -0.373 RESID 60 (G): H 7.860 7.860 7.785 0.075 RESID 61 (P): HA 4.385 4.385 4.301 0.084 RESID 61 (P): C 177.960 177.960 177.375 0.585 RESID 61 (P): CA 64.888 64.888 64.832 0.056 RESID 61 (P): CB 32.070 32.070 32.222 -0.152 RESID 62 (K): N 115.984 115.984 116.632 -0.648 RESID 62 (K): HA 4.524 4.524 4.510 0.014 RESID 62 (K): C 175.810 175.810 176.304 -0.494 RESID 62 (K): CA 55.444 55.444 56.193 -0.749 RESID 62 (K): CB 33.216 33.216 33.655 -0.439 RESID 62 (K): H 8.625 8.625 8.039 0.586 RESID 63 (S): N 113.432 113.432 116.114 -2.682 RESID 63 (S): HA 4.609 4.609 4.229 0.380 RESID 63 (S): C 172.560 172.560 173.087 -0.527 RESID 63 (S): CA 57.715 57.715 59.442 -1.727 RESID 63 (S): CB 64.866 64.866 63.449 1.417 RESID 63 (S): H 7.389 7.389 8.033 -0.644 RESID 64 (H): N 122.580 122.580 118.561 4.019 RESID 64 (H): HA 5.833 5.833 4.916 0.917 RESID 64 (H): C 176.210 176.210 174.730 1.480 RESID 64 (H): CA 54.006 54.006 54.160 -0.154 RESID 64 (H): CB 34.092 34.092 33.090 1.002 RESID 64 (H): H 7.762 7.762 7.712 0.050 RESID 65 (C): N 111.478 111.478 121.775 -10.297 RESID 65 (C): HA 4.342 4.342 4.567 -0.225 RESID 65 (C): C 175.881 175.881 175.123 0.758 RESID 65 (C): CA 57.980 57.980 57.888 0.092 RESID 65 (C): CB 29.790 29.790 26.075 3.715 RESID 65 (C): H 7.946 7.946 8.250 -0.304 RESID 66 (G): N 120.340 120.340 113.558 6.782 RESID 66 (G): CA 48.880 48.880 46.313 2.567 RESID 66 (G): H 11.290 11.290 8.304 2.986 RESID 67 (P): HA 4.386 4.386 4.259 0.127 RESID 67 (P): C 179.860 179.860 178.145 1.715 RESID 67 (P): CA 65.388 65.388 65.784 -0.396 RESID 67 (P): CB 32.970 32.970 31.498 1.472 RESID 68 (V): N 116.564 116.564 116.944 -0.380 RESID 68 (V): HA 3.494 3.494 3.599 -0.105 RESID 68 (V): C 176.350 176.350 177.400 -1.050 RESID 68 (V): CA 64.839 64.839 66.105 -1.266 RESID 68 (V): CB 31.396 31.396 31.153 0.243 RESID 68 (V): H 7.471 7.471 7.879 -0.408 RESID 69 (A): N 122.825 122.825 123.424 -0.599 RESID 69 (A): HA 3.085 3.085 3.355 -0.270 RESID 69 (A): C 179.280 179.280 179.274 0.006 RESID 69 (A): CA 55.209 55.209 55.329 -0.120 RESID 69 (A): CB 18.141 18.141 18.014 0.127 RESID 69 (A): H 7.880 7.880 7.515 0.365 RESID 70 (D): N 116.269 116.269 118.781 -2.512 RESID 70 (D): HA 4.314 4.314 4.305 0.009 RESID 70 (D): C 178.300 178.300 178.495 -0.195 RESID 70 (D): CA 57.530 57.530 58.044 -0.514 RESID 70 (D): CB 40.582 40.582 40.673 -0.091 RESID 70 (D): H 8.316 8.316 8.088 0.228 RESID 71 (A): N 122.771 122.771 123.121 -0.350 RESID 71 (A): HA 4.045 4.045 4.030 0.015 RESID 71 (A): C 180.700 180.700 179.833 0.867 RESID 71 (A): CA 55.062 55.062 55.073 -0.011 RESID 71 (A): CB 18.675 18.675 18.282 0.393 RESID 71 (A): H 7.156 7.156 7.644 -0.488 RESID 72 (L): N 119.021 119.021 118.292 0.729 RESID 72 (L): HA 3.824 3.824 3.841 -0.017 RESID 72 (L): C 179.560 179.560 179.532 0.028 RESID 72 (L): CA 58.351 58.351 57.674 0.677 RESID 72 (L): CB 40.437 40.437 41.241 -0.804 RESID 72 (L): H 8.250 8.250 8.377 -0.127 RESID 73 (K): N 120.087 120.087 118.831 1.256 RESID 73 (K): HA 4.431 4.431 4.175 0.256 RESID 73 (K): C 181.310 181.310 179.806 1.504 RESID 73 (K): CA 59.307 59.307 58.731 0.576 RESID 73 (K): CB 32.404 32.404 31.723 0.681 RESID 73 (K): H 8.383 8.383 8.244 0.139 RESID 74 (Q): N 118.982 118.982 118.074 0.908 RESID 74 (Q): HA 4.074 4.074 4.180 -0.106 RESID 74 (Q): C 177.620 177.620 178.120 -0.500 RESID 74 (Q): CA 58.834 58.834 57.872 0.962 RESID 74 (Q): CB 28.505 28.505 28.689 -0.184 RESID 74 (Q): H 8.015 8.015 8.091 -0.076 RESID 75 (R): N 116.770 116.770 116.913 -0.143 RESID 75 (R): HA 4.272 4.272 4.388 -0.116 RESID 75 (R): C 174.310 174.310 175.699 -1.389 RESID 75 (R): CA 55.950 55.950 55.744 0.206 RESID 75 (R): CB 31.780 31.780 30.636 1.144 RESID 75 (R): H 7.240 7.240 7.716 -0.476 RESID 76 (A): N 122.020 122.020 120.069 1.951 RESID 76 (A): HA 4.050 4.050 4.074 -0.024 RESID 76 (A): C 176.240 176.240 176.910 -0.670 RESID 76 (A): CA 53.170 53.170 52.888 0.282 RESID 76 (A): CB 16.650 16.650 16.887 -0.237 RESID 76 (A): H 8.065 8.065 7.603 0.462 RESID 77 (I): N 122.300 122.300 120.013 2.287 RESID 77 (I): HA 4.502 4.502 4.322 0.180 RESID 77 (I): CA 58.610 58.610 58.778 -0.168 RESID 77 (I): CB 40.000 40.000 38.924 1.076 RESID 77 (I): H 8.080 8.080 8.282 -0.202 RESID 78 (P): HA 4.454 4.454 4.580 -0.126 RESID 78 (P): C 174.680 174.680 175.476 -0.796 RESID 78 (P): CA 62.622 62.622 62.707 -0.085 RESID 78 (P): CB 32.772 32.772 32.133 0.639 RESID 79 (F): N 109.800 109.800 116.530 -6.730 RESID 79 (F): HA 5.656 5.656 5.487 0.169 RESID 79 (F): C 172.780 172.780 173.502 -0.722 RESID 79 (F): CA 55.612 55.612 55.712 -0.101 RESID 79 (F): CB 42.181 42.181 42.415 -0.234 RESID 79 (F): H 7.463 7.463 7.902 -0.439 RESID 80 (I): N 114.746 114.746 119.976 -5.230 RESID 80 (I): HA 4.545 4.545 4.619 -0.074 RESID 80 (I): C 174.750 174.750 175.170 -0.420 RESID 80 (I): CA 58.914 58.914 59.725 -0.811 RESID 80 (I): CB 43.079 43.079 42.346 0.732 RESID 80 (I): H 8.024 8.024 8.501 -0.477 RESID 81 (L): N 124.450 124.450 126.661 -2.211 RESID 81 (L): HA 5.470 5.470 5.077 0.393 RESID 81 (L): C 175.620 175.620 176.127 -0.507 RESID 81 (L): CA 53.345 53.345 53.433 -0.088 RESID 81 (L): CB 43.304 43.304 40.048 3.256 RESID 81 (L): H 8.935 8.935 9.072 -0.137 RESID 82 (H): N 126.167 126.167 125.709 0.458 RESID 82 (H): HA 5.880 5.880 5.217 0.663 RESID 82 (H): C 172.730 172.730 174.308 -1.578 RESID 82 (H): CA 52.947 52.947 53.922 -0.975 RESID 82 (H): CB 31.171 31.171 30.406 0.765 RESID 82 (H): H 8.828 8.828 8.658 0.170 RESID 83 (T): N 114.001 114.001 119.104 -5.103 RESID 83 (T): HA 5.305 5.305 4.800 0.505 RESID 83 (T): C 172.800 172.800 174.182 -1.382 RESID 83 (T): CA 58.807 58.807 59.576 -0.769 RESID 83 (T): CB 69.366 69.366 71.060 -1.694 RESID 83 (T): H 7.252 7.252 7.706 -0.454 RESID 84 (G): N 115.666 115.666 110.518 5.148 RESID 84 (G): C 173.764 173.764 173.423 0.341 RESID 84 (G): CA 45.284 45.284 44.450 0.834 RESID 84 (G): H 8.483 8.483 8.879 -0.396 RESID 85 (D): N 123.490 123.490 119.983 3.507 RESID 85 (D): HA 4.982 4.982 4.833 0.149 RESID 85 (D): C 175.829 175.829 174.906 0.923 RESID 85 (D): CA 53.420 53.420 53.990 -0.570 RESID 85 (D): CB 41.560 41.560 42.224 -0.664 RESID 85 (D): H 8.510 8.510 7.727 0.783 RESID 86 (L): N 122.010 122.010 125.831 -3.821 RESID 86 (L): HA 3.997 3.997 4.524 -0.527 RESID 86 (L): C 178.242 178.242 176.885 1.357 RESID 86 (L): CA 57.410 57.410 55.192 2.218 RESID 86 (L): CB 42.000 42.000 42.934 -0.934 RESID 86 (L): H 8.210 8.210 8.311 -0.101 RESID 87 (D): N 117.260 117.260 120.889 -3.629 RESID 87 (D): HA 4.535 4.535 4.522 0.013 RESID 87 (D): C 178.351 178.351 178.894 -0.543 RESID 87 (D): CA 56.010 56.010 56.856 -0.846 RESID 87 (D): CB 41.400 41.400 41.095 0.305 RESID 87 (D): H 8.290 8.290 8.305 -0.015 RESID 88 (R): N 120.750 120.750 118.605 2.145 RESID 88 (R): HA 4.015 4.015 4.211 -0.196 RESID 88 (R): C 177.300 177.300 177.344 -0.044 RESID 88 (R): CA 58.340 58.340 56.642 1.698 RESID 88 (R): CB 30.460 30.460 30.045 0.415 RESID 88 (R): H 8.040 8.040 8.549 -0.509 RESID 89 (H): N 115.580 115.580 115.302 0.278 RESID 89 (H): HA 5.026 5.026 4.781 0.245 RESID 89 (H): C 175.670 175.670 175.240 0.430 RESID 89 (H): CA 55.300 55.300 55.499 -0.199 RESID 89 (H): CB 29.890 29.890 30.405 -0.515 RESID 89 (H): H 7.900 7.900 7.855 0.045 RESID 90 (G): N 108.320 108.320 109.154 -0.834 RESID 90 (G): C 175.880 175.880 175.338 0.542 RESID 90 (G): CA 48.310 48.310 47.412 0.898 RESID 90 (G): H 7.790 7.790 7.741 0.049 RESID 91 (E): N 120.490 120.490 121.052 -0.562 RESID 91 (E): HA 4.043 4.043 4.050 -0.007 RESID 91 (E): C 178.410 178.410 178.448 -0.038 RESID 91 (E): CA 59.200 59.200 58.898 0.302 RESID 91 (E): CB 29.240 29.240 29.107 0.133 RESID 91 (E): H 8.580 8.580 8.249 0.331 RESID 92 (L): N 121.740 121.740 120.775 0.965 RESID 92 (L): HA 4.048 4.048 4.043 0.005 RESID 92 (L): C 178.630 178.630 178.799 -0.169 RESID 92 (L): CA 57.690 57.690 57.728 -0.038 RESID 92 (L): CB 41.820 41.820 41.849 -0.029 RESID 92 (L): H 7.690 7.690 7.880 -0.190 RESID 93 (L): N 117.310 117.310 118.847 -1.537 RESID 93 (L): HA 3.881 3.881 3.828 0.053 RESID 93 (L): C 174.967 174.967 179.013 -4.046 RESID 93 (L): CA 57.940 57.940 58.202 -0.262 RESID 93 (L): CB 40.640 40.640 41.198 -0.558 RESID 93 (L): H 8.160 8.160 8.645 -0.485 RESID 94 (R): N 117.940 117.940 118.530 -0.590 RESID 94 (R): HA 4.120 4.120 4.137 -0.017 RESID 94 (R): C 177.870 177.870 178.020 -0.150 RESID 94 (R): CA 58.450 58.450 58.925 -0.475 RESID 94 (R): CB 30.370 30.370 30.097 0.273 RESID 94 (R): H 7.770 7.770 7.691 0.079 RESID 95 (K): N 118.380 118.380 117.602 0.778 RESID 95 (K): HA 4.160 4.160 4.153 0.007 RESID 95 (K): C 177.730 177.730 177.494 0.236 RESID 95 (K): CA 57.600 57.600 58.605 -1.005 RESID 95 (K): CB 32.770 32.770 32.743 0.027 RESID 95 (K): H 7.640 7.640 7.422 0.218 RESID 96 (I): N 120.160 120.160 117.023 3.137 RESID 96 (I): HA 3.781 3.781 4.051 -0.270 RESID 96 (I): C 175.840 175.840 176.433 -0.593 RESID 96 (I): CA 63.720 63.720 63.177 0.543 RESID 96 (I): CB 38.670 38.670 39.130 -0.461 RESID 96 (I): H 7.980 7.980 7.561 0.419 RESID 97 (D): N 120.510 120.510 121.330 -0.820 RESID 97 (D): HA 4.380 4.380 4.291 0.089 RESID 97 (D): C 173.580 173.580 173.912 -0.332 RESID 97 (D): CA 54.300 54.300 55.247 -0.947 RESID 97 (D): CB 39.490 39.490 40.512 -1.022 RESID 97 (D): H 8.160 8.160 8.373 -0.213 RESID 98 (A): N 123.800 123.800 124.074 -0.274 RESID 98 (A): HA 4.550 4.550 4.608 -0.058 RESID 98 (A): CA 49.860 49.860 50.820 -0.960 RESID 98 (A): CB 21.070 21.070 20.379 0.691 RESID 98 (A): H 7.680 7.680 7.995 -0.315 RESID 99 (P): HA 4.370 4.370 4.483 -0.113 RESID 99 (P): C 174.760 174.760 175.435 -0.675 RESID 99 (P): CA 62.950 62.950 63.273 -0.323 RESID 99 (P): CB 32.310 32.310 31.953 0.357 RESID 100 (V): N 120.490 120.490 122.654 -2.164 RESID 100 (V): HA 4.832 4.832 4.557 0.275 RESID 100 (V): C 176.650 176.650 175.628 1.022 RESID 100 (V): CA 60.450 60.450 62.037 -1.587 RESID 100 (V): CB 34.830 34.830 34.360 0.470 RESID 100 (V): H 8.270 8.270 8.276 -0.006 RESID 101 (M): N 127.420 127.420 127.119 0.301 RESID 101 (M): HA 4.705 4.705 4.725 -0.020 RESID 101 (M): C 174.490 174.490 174.825 -0.335 RESID 101 (M): CA 54.730 54.730 53.423 1.307 RESID 101 (M): CB 34.560 34.560 32.631 1.929 RESID 101 (M): H 9.240 9.240 9.225 0.015 RESID 102 (A): N 128.590 128.590 128.078 0.512 RESID 102 (A): HA 4.608 4.608 4.720 -0.112 RESID 102 (A): C 177.935 177.935 176.839 1.096 RESID 102 (A): CA 51.930 51.930 51.886 0.044 RESID 102 (A): CB 19.040 19.040 20.081 -1.041 RESID 102 (A): H 8.760 8.760 8.460 0.300 RESID 103 (K): N 120.200 120.200 122.444 -2.244 RESID 103 (K): HA 4.284 4.284 4.962 -0.678 RESID 103 (K): CA 54.370 54.370 54.276 0.094 RESID 103 (K): CB 34.190 34.190 32.282 1.908 RESID 103 (K): H 7.300 7.300 8.264 -0.964 RESID 104 (P): HA 4.611 4.611 4.489 0.122 RESID 104 (P): C 174.980 174.980 175.616 -0.636 RESID 104 (P): CA 62.626 62.626 62.758 -0.132 RESID 104 (P): CB 33.867 33.867 32.301 1.566 RESID 105 (A): N 125.082 125.082 124.695 0.387 RESID 105 (A): HA 4.576 4.576 4.451 0.125 RESID 105 (A): C 176.890 176.890 176.082 0.808 RESID 105 (A): CA 51.177 51.177 51.345 -0.168 RESID 105 (A): CB 21.735 21.735 21.585 0.150 RESID 105 (A): H 8.668 8.668 8.205 0.463 RESID 106 (D): N 122.306 122.306 124.037 -1.731 RESID 106 (D): HA 4.636 4.636 4.634 0.002 RESID 106 (D): C 178.383 178.383 177.556 0.827 RESID 106 (D): CA 54.312 54.312 53.972 0.340 RESID 106 (D): CB 41.260 41.260 42.216 -0.956 RESID 106 (D): H 8.867 8.867 8.420 0.447 RESID 107 (T): N 119.540 119.540 118.488 1.052 RESID 107 (T): HA 3.573 3.573 4.030 -0.457 RESID 107 (T): C 176.393 176.393 176.323 0.070 RESID 107 (T): CA 65.940 65.940 65.230 0.710 RESID 107 (T): CB 68.191 68.191 68.620 -0.428 RESID 107 (T): H 8.658 8.658 8.589 0.069 RESID 108 (S): N 117.095 117.095 117.954 -0.859 RESID 108 (S): HA 4.140 4.140 4.049 0.091 RESID 108 (S): C 176.143 176.143 175.908 0.235 RESID 108 (S): CA 61.650 61.650 61.980 -0.330 RESID 108 (S): CB 62.450 62.450 62.951 -0.501 RESID 108 (S): H 8.480 8.480 8.237 0.243 RESID 109 (D): N 122.520 122.520 122.474 0.046 RESID 109 (D): HA 4.400 4.400 4.362 0.038 RESID 109 (D): C 178.499 178.499 178.570 -0.071 RESID 109 (D): CA 56.990 56.990 58.128 -1.138 RESID 109 (D): CB 40.560 40.560 40.693 -0.133 RESID 109 (D): H 7.350 7.350 7.727 -0.377 RESID 110 (V): N 120.210 120.210 119.145 1.065 RESID 110 (V): HA 3.262 3.262 3.587 -0.325 RESID 110 (V): C 176.535 176.535 177.884 -1.349 RESID 110 (V): CA 66.090 66.090 65.948 0.142 RESID 110 (V): CB 31.400 31.400 30.880 0.520 RESID 110 (V): H 7.440 7.440 7.881 -0.441 RESID 111 (A): N 118.790 118.790 121.992 -3.202 RESID 111 (A): HA 3.264 3.264 2.954 0.310 RESID 111 (A): C 179.030 179.030 179.296 -0.266 RESID 111 (A): CA 54.590 54.590 54.813 -0.223 RESID 111 (A): CB 16.480 16.480 17.571 -1.091 RESID 111 (A): H 7.610 7.610 7.725 -0.115 RESID 112 (K): N 115.540 115.540 118.487 -2.947 RESID 112 (K): HA 3.750 3.750 3.932 -0.182 RESID 112 (K): C 179.470 179.470 179.251 0.219 RESID 112 (K): CA 60.020 60.020 59.637 0.383 RESID 112 (K): CB 32.680 32.680 32.285 0.395 RESID 112 (K): H 7.840 7.840 8.104 -0.264 RESID 113 (R): N 118.590 118.590 117.091 1.499 RESID 113 (R): HA 4.021 4.021 4.438 -0.417 RESID 113 (R): C 179.120 179.120 178.559 0.561 RESID 113 (R): CA 58.180 58.180 57.652 0.528 RESID 113 (R): CB 29.530 29.530 29.613 -0.083 RESID 113 (R): H 7.860 7.860 7.793 0.067 RESID 114 (A): N 120.520 120.520 122.328 -1.808 RESID 114 (A): HA 4.046 4.046 4.285 -0.239 RESID 114 (A): C 179.280 179.280 179.376 -0.096 RESID 114 (A): CA 55.070 55.070 54.742 0.328 RESID 114 (A): CB 17.920 17.920 19.140 -1.220 RESID 114 (A): H 8.190 8.190 7.408 0.782 RESID 115 (L): N 115.820 115.820 118.826 -3.006 RESID 115 (L): HA 4.225 4.225 4.189 0.036 RESID 115 (L): C 180.490 180.490 179.599 0.891 RESID 115 (L): CA 57.600 57.600 57.205 0.395 RESID 115 (L): CB 40.590 40.590 41.886 -1.296 RESID 115 (L): H 8.320 8.320 8.703 -0.383 RESID 116 (E): N 119.789 119.789 119.539 0.250 RESID 116 (E): HA 4.109 4.109 4.088 0.021 RESID 116 (E): C 178.790 178.790 179.273 -0.483 RESID 116 (E): CA 58.625 58.625 58.914 -0.289 RESID 116 (E): CB 29.548 29.548 28.955 0.593 RESID 116 (E): H 7.904 7.904 8.323 -0.419 RESID 117 (M): N 116.426 116.426 119.693 -3.267 RESID 117 (M): HA 4.245 4.245 4.312 -0.067 RESID 117 (M): C 176.890 176.890 178.162 -1.272 RESID 117 (M): CA 57.638 57.638 58.646 -1.008 RESID 117 (M): CB 33.467 33.467 33.024 0.443 RESID 117 (M): H 7.712 7.712 7.668 0.044 RESID 118 (C): N 113.993 113.993 114.014 -0.021 RESID 118 (C): HA 4.699 4.699 4.600 0.099 RESID 118 (C): C 174.750 174.750 176.595 -1.845 RESID 118 (C): CA 58.541 58.541 56.742 1.799 RESID 118 (C): CB 28.552 28.552 26.631 1.921 RESID 118 (C): H 7.428 7.428 7.573 -0.145 RESID 119 (G): N 109.823 109.823 109.172 0.651 RESID 119 (G): C 174.660 174.660 174.526 0.134 RESID 119 (G): CA 45.709 45.709 45.826 -0.117 RESID 119 (G): H 8.056 8.056 7.740 0.316 RESID 120 (G): N 108.821 108.821 108.357 0.464 RESID 120 (G): C 173.790 173.790 172.539 1.251 RESID 120 (G): CA 45.326 45.326 44.861 0.465 RESID 120 (G): H 8.301 8.301 7.545 0.756 RESID 121 (D): N 120.383 120.383 117.743 2.640 RESID 121 (D): HA 4.591 4.591 4.690 -0.099 RESID 121 (D): C 176.160 176.160 175.645 0.515 RESID 121 (D): CA 54.313 54.313 53.156 1.157 RESID 121 (D): CB 41.079 41.079 41.631 -0.552 RESID 121 (D): H 8.438 8.438 8.222 0.216 RESID 122 (K): N 121.450 121.450 120.763 0.687 RESID 122 (K): HA 4.350 4.350 4.198 0.152 RESID 122 (K): C 177.184 177.184 176.761 0.423 RESID 122 (K): CA 55.890 55.890 57.286 -1.396 RESID 122 (K): CB 33.190 33.190 32.398 0.792 RESID 122 (K): H 8.258 8.258 8.420 -0.162 RESID 123 (E): N 123.560 123.560 126.159 -2.599 RESID 123 (E): HA 4.550 4.550 4.488 0.062 RESID 123 (E): CA 54.470 54.470 54.462 0.008 RESID 123 (E): CB 29.640 29.640 29.342 0.298 RESID 123 (E): H 8.420 8.420 8.374 0.046 RESID 124 (P): HA 4.384 4.384 4.598 -0.214 RESID 124 (P): C 175.770 175.770 175.987 -0.217 RESID 124 (P): CA 63.350 63.350 62.617 0.733 RESID 124 (P): CB 32.300 32.300 32.759 -0.459 N HA C CA CB H RESID 3 (M): 0.632 -0.068 0.667 0.171 -0.151 0.539 RESID 4 (G): -0.604 ----- 0.055 0.448 ----- -0.031 RESID 5 (M): 2.736 0.406 ----- -1.333 0.440 0.149 RESID 6 (P): ----- -0.050 -1.401 0.537 -0.128 ----- RESID 7 (K): -2.183 0.254 -0.153 -0.333 1.144 0.217 RESID 8 (V): -1.971 -0.183 0.626 -1.123 1.506 -0.272 RESID 9 (L): -2.742 0.284 -0.501 0.024 0.886 -0.819 RESID 10 (V): -0.486 0.238 -1.234 -1.042 1.738 -0.305 RESID 11 (L): -1.171 0.210 -0.882 -0.784 3.666 -0.768 RESID 12 (E): 3.074 -0.242 -1.476 0.942 -0.824 0.087 RESID 13 (D): -2.737 0.086 -0.771 0.482 -1.131 0.174 RESID 14 (E): 6.009 0.209 ----- 0.387 -0.265 1.816 RESID 15 (P): ----- 0.116 1.282 -0.283 0.725 ----- RESID 16 (L): -0.427 0.042 0.711 0.406 0.026 1.098 RESID 17 (I): -1.552 0.173 0.504 -1.304 -0.502 -0.631 RESID 18 (A): -0.540 -0.200 -0.392 0.313 0.033 -0.596 RESID 19 (M): -1.863 0.156 -0.846 -0.781 0.297 -0.183 RESID 20 (N): -1.467 -0.063 1.378 -0.041 -0.397 -0.279 RESID 21 (L): 0.197 0.003 -1.027 -0.271 0.742 -0.263 RESID 22 (Q): 1.533 -0.017 -0.560 1.045 -1.601 0.485 RESID 23 (Y): -0.960 -0.021 -0.200 0.315 -0.789 0.201 RESID 24 (A): -1.659 0.060 1.644 0.122 0.005 -0.516 RESID 25 (F): -2.178 -0.190 0.606 0.961 0.519 -0.414 RESID 26 (E): 2.162 0.035 3.103 1.000 -0.568 0.631 RESID 27 (D): 2.882 0.001 -0.085 0.432 -0.407 0.569 RESID 28 (E): -1.114 -0.105 -0.281 -0.388 0.460 -0.439 RESID 29 (G): -0.861 ----- 0.140 0.169 ----- 0.083 RESID 30 (A): -0.796 -0.485 0.683 -0.128 -0.377 0.137 RESID 31 (E): 0.767 -0.151 0.827 0.660 -0.731 -0.011 RESID 32 (V): -1.466 -0.029 -0.386 0.902 1.445 0.412 RESID 33 (V): 0.787 -0.151 -0.673 0.167 -0.267 -0.097 RESID 34 (V): -0.244 0.242 0.008 -0.020 0.199 0.038 RESID 35 (A): 0.731 -0.330 -1.471 -0.509 0.377 0.405 RESID 36 (A): -2.177 -0.005 -0.109 -0.733 2.050 -0.102 RESID 37 (T): -4.231 0.112 -0.504 -2.479 0.623 -0.367 RESID 38 (C): -0.107 -0.453 -0.894 -0.077 -1.333 0.543 RESID 39 (E): -1.718 -0.144 0.282 0.904 -0.249 0.300 RESID 40 (Q): -0.373 0.001 -2.099 -0.336 0.375 -0.176 RESID 41 (A): -1.015 -0.231 -1.021 -0.099 1.488 0.424 RESID 42 (L): -1.554 0.057 0.957 0.325 -0.286 0.024 RESID 43 (K): 0.715 0.163 -0.398 -0.736 -0.055 -0.595 RESID 44 (S): -0.363 -0.093 -0.470 0.803 -0.119 0.236 RESID 45 (L): -1.511 0.057 -0.306 -0.747 0.361 -0.105 RESID 46 (A): 0.245 -0.137 0.253 0.296 -0.613 -0.194 RESID 47 (D): -3.278 -0.016 -0.474 -0.296 0.390 -0.809 RESID 48 (N): 0.807 0.089 ----- 0.108 1.365 -0.188 RESID 49 (P): ----- -0.069 -0.616 -0.179 -1.269 ----- RESID 50 (I): -2.259 -0.029 -1.100 -2.099 1.837 -0.516 RESID 51 (D): -3.192 0.009 -0.514 0.462 1.651 0.470 RESID 52 (V): -1.544 -0.070 -2.167 -0.146 -1.976 0.030 RESID 53 (A): -1.458 0.390 -0.069 -0.550 3.107 -0.679 RESID 54 (V): 3.138 -0.538 -0.291 0.786 0.367 -0.167 RESID 55 (L): -3.367 0.256 0.651 -0.307 -1.161 -0.051 RESID 56 (D): -0.751 0.860 -2.792 0.060 1.968 -0.375 RESID 57 (V): -5.823 0.583 -0.497 0.516 0.884 -1.205 RESID 58 (N): -1.763 -0.103 -1.709 1.666 -0.326 0.287 RESID 59 (L): 9.284 0.440 -2.182 -2.502 -0.944 0.084 RESID 60 (G): 5.462 ----- ----- -0.373 ----- 0.075 RESID 61 (P): ----- 0.084 0.585 0.056 -0.152 ----- RESID 62 (K): -0.648 0.014 -0.494 -0.749 -0.439 0.586 RESID 63 (S): -2.682 0.380 -0.527 -1.727 1.417 -0.644 RESID 64 (H): 4.019 0.917 1.480 -0.154 1.002 0.050 RESID 65 (C): -10.297 -0.225 0.758 0.092 3.715 -0.304 RESID 66 (G): 6.782 ----- ----- 2.567 ----- 2.986 RESID 67 (P): ----- 0.127 1.715 -0.396 1.472 ----- RESID 68 (V): -0.380 -0.105 -1.050 -1.266 0.243 -0.408 RESID 69 (A): -0.599 -0.270 0.006 -0.120 0.127 0.365 RESID 70 (D): -2.512 0.009 -0.195 -0.514 -0.091 0.228 RESID 71 (A): -0.350 0.015 0.867 -0.011 0.393 -0.488 RESID 72 (L): 0.729 -0.017 0.028 0.677 -0.804 -0.127 RESID 73 (K): 1.256 0.256 1.504 0.576 0.681 0.139 RESID 74 (Q): 0.908 -0.106 -0.500 0.962 -0.184 -0.076 RESID 75 (R): -0.143 -0.116 -1.389 0.206 1.144 -0.476 RESID 76 (A): 1.951 -0.024 -0.670 0.282 -0.237 0.462 RESID 77 (I): 2.287 0.180 ----- -0.168 1.076 -0.202 RESID 78 (P): ----- -0.126 -0.796 -0.085 0.639 ----- RESID 79 (F): -6.730 0.169 -0.722 -0.101 -0.234 -0.439 RESID 80 (I): -5.230 -0.074 -0.420 -0.811 0.732 -0.477 RESID 81 (L): -2.211 0.393 -0.507 -0.088 3.256 -0.137 RESID 82 (H): 0.458 0.663 -1.578 -0.975 0.765 0.170 RESID 83 (T): -5.103 0.505 -1.382 -0.769 -1.694 -0.454 RESID 84 (G): 5.148 ----- 0.341 0.834 ----- -0.396 RESID 85 (D): 3.507 0.149 0.923 -0.570 -0.664 0.783 RESID 86 (L): -3.821 -0.527 1.357 2.218 -0.934 -0.101 RESID 87 (D): -3.629 0.013 -0.543 -0.846 0.305 -0.015 RESID 88 (R): 2.145 -0.196 -0.044 1.698 0.415 -0.509 RESID 89 (H): 0.278 0.245 0.430 -0.199 -0.515 0.045 RESID 90 (G): -0.834 ----- 0.542 0.898 ----- 0.049 RESID 91 (E): -0.562 -0.007 -0.038 0.302 0.133 0.331 RESID 92 (L): 0.965 0.005 -0.169 -0.038 -0.029 -0.190 RESID 93 (L): -1.537 0.053 -4.046 -0.262 -0.558 -0.485 RESID 94 (R): -0.590 -0.017 -0.150 -0.475 0.273 0.079 RESID 95 (K): 0.778 0.007 0.236 -1.005 0.027 0.218 RESID 96 (I): 3.137 -0.270 -0.593 0.543 -0.461 0.419 RESID 97 (D): -0.820 0.089 -0.332 -0.947 -1.022 -0.213 RESID 98 (A): -0.274 -0.058 ----- -0.960 0.691 -0.315 RESID 99 (P): ----- -0.113 -0.675 -0.323 0.357 ----- RESID 100 (V): -2.164 0.275 1.022 -1.587 0.470 -0.006 RESID 101 (M): 0.301 -0.020 -0.335 1.307 1.929 0.015 RESID 102 (A): 0.512 -0.112 1.096 0.044 -1.041 0.300 RESID 103 (K): -2.244 -0.678 ----- 0.094 1.908 -0.964 RESID 104 (P): ----- 0.122 -0.636 -0.132 1.566 ----- RESID 105 (A): 0.387 0.125 0.808 -0.168 0.150 0.463 RESID 106 (D): -1.731 0.002 0.827 0.340 -0.956 0.447 RESID 107 (T): 1.052 -0.457 0.070 0.710 -0.428 0.069 RESID 108 (S): -0.859 0.091 0.235 -0.330 -0.501 0.243 RESID 109 (D): 0.046 0.038 -0.071 -1.138 -0.133 -0.377 RESID 110 (V): 1.065 -0.325 -1.349 0.142 0.520 -0.441 RESID 111 (A): -3.202 0.310 -0.266 -0.223 -1.091 -0.115 RESID 112 (K): -2.947 -0.182 0.219 0.383 0.395 -0.264 RESID 113 (R): 1.499 -0.417 0.561 0.528 -0.083 0.067 RESID 114 (A): -1.808 -0.239 -0.096 0.328 -1.220 0.782 RESID 115 (L): -3.006 0.036 0.891 0.395 -1.296 -0.383 RESID 116 (E): 0.250 0.021 -0.483 -0.289 0.593 -0.419 RESID 117 (M): -3.267 -0.067 -1.272 -1.008 0.443 0.044 RESID 118 (C): -0.021 0.099 -1.845 1.799 1.921 -0.145 RESID 119 (G): 0.651 ----- 0.134 -0.117 ----- 0.316 RESID 120 (G): 0.464 ----- 1.251 0.465 ----- 0.756 RESID 121 (D): 2.640 -0.099 0.515 1.157 -0.552 0.216 RESID 122 (K): 0.687 0.152 0.423 -1.396 0.792 -0.162 RESID 123 (E): -2.599 0.062 ----- 0.008 0.298 0.046 RESID 124 (P): ----- -0.214 -0.217 0.733 -0.459 ----- DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 114 Average Difference: 0.447 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 131 Average Difference: -0.017 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 114 Average Difference: 0.173 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 123 Average Difference: 0.034 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 115 Average Difference: -0.257 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 114 Average Difference: 0.007 +/- 0.522 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 126.754 -3.331 RESID 2 (A): HA 4.357 4.357 4.476 -0.119 RESID 2 (A): C 177.811 177.811 176.467 1.344 RESID 2 (A): CA 52.652 52.652 51.631 1.021 RESID 2 (A): CB 19.488 19.488 17.847 1.641 RESID 2 (A): H 7.983 7.983 8.389 -0.406 RESID 3 (M): N 119.390 119.390 120.792 -1.402 RESID 3 (M): HA 4.482 4.482 4.630 -0.148 RESID 3 (M): C 176.569 176.569 177.118 -0.549 RESID 3 (M): CA 55.570 55.570 55.080 0.490 RESID 3 (M): CB 32.900 32.900 34.604 -1.704 RESID 3 (M): H 8.570 8.570 7.794 0.776 RESID 4 (G): N 110.130 110.130 116.573 -6.443 RESID 4 (G): C 173.630 173.630 174.328 -0.698 RESID 4 (G): CA 45.270 45.270 45.624 -0.354 RESID 4 (G): H 8.370 8.370 8.817 -0.447 RESID 5 (M): N 121.570 121.570 123.679 -2.109 RESID 5 (M): HA 4.780 4.780 4.831 -0.051 RESID 5 (M): CA 53.630 53.630 53.600 0.030 RESID 5 (M): CB 33.140 33.140 33.320 -0.180 RESID 5 (M): H 8.210 8.210 7.798 0.412 RESID 6 (P): HA 4.505 4.505 4.465 0.040 RESID 6 (P): C 174.520 174.520 175.985 -1.465 RESID 6 (P): CA 62.980 62.980 62.563 0.417 RESID 6 (P): CB 32.400 32.400 32.151 0.249 RESID 7 (K): N 123.443 123.443 126.116 -2.673 RESID 7 (K): HA 5.000 5.000 4.857 0.143 RESID 7 (K): C 175.920 175.920 176.141 -0.221 RESID 7 (K): CA 54.911 54.911 55.023 -0.112 RESID 7 (K): CB 33.635 33.635 32.564 1.071 RESID 7 (K): H 9.675 9.675 9.360 0.315 RESID 8 (V): N 125.859 125.859 128.061 -2.202 RESID 8 (V): HA 4.723 4.723 4.958 -0.235 RESID 8 (V): C 174.630 174.630 174.047 0.583 RESID 8 (V): CA 59.726 59.726 60.819 -1.093 RESID 8 (V): CB 34.991 34.991 33.246 1.745 RESID 8 (V): H 8.851 8.851 9.116 -0.265 RESID 9 (L): N 127.114 127.114 130.064 -2.950 RESID 9 (L): HA 5.190 5.190 4.769 0.421 RESID 9 (L): C 174.090 174.090 174.643 -0.553 RESID 9 (L): CA 53.090 53.090 53.375 -0.285 RESID 9 (L): CB 45.007 45.007 43.741 1.266 RESID 9 (L): H 7.881 7.881 8.693 -0.812 RESID 10 (V): N 128.024 128.024 128.074 -0.050 RESID 10 (V): HA 4.647 4.647 4.457 0.190 RESID 10 (V): C 172.900 172.900 174.087 -1.187 RESID 10 (V): CA 61.206 61.206 61.587 -0.381 RESID 10 (V): CB 34.541 34.541 32.521 2.020 RESID 10 (V): H 8.952 8.952 9.214 -0.262 RESID 11 (L): N 128.979 128.979 129.994 -1.015 RESID 11 (L): HA 5.504 5.504 5.311 0.193 RESID 11 (L): C 174.450 174.450 175.435 -0.985 RESID 11 (L): CA 52.328 52.328 52.929 -0.601 RESID 11 (L): CB 45.000 45.000 41.562 3.438 RESID 11 (L): H 8.433 8.433 9.246 -0.813 RESID 12 (E): N 128.158 128.158 125.166 2.992 RESID 12 (E): HA 4.294 4.294 4.559 -0.265 RESID 12 (E): C 173.120 173.120 174.553 -1.433 RESID 12 (E): CA 56.964 56.964 56.008 0.956 RESID 12 (E): CB 32.201 32.201 33.332 -1.131 RESID 12 (E): H 8.532 8.532 8.820 -0.288 RESID 13 (D): N 123.077 123.077 125.898 -2.821 RESID 13 (D): HA 4.659 4.659 4.615 0.044 RESID 13 (D): C 176.090 176.090 176.837 -0.747 RESID 13 (D): CA 55.140 55.140 54.602 0.538 RESID 13 (D): CB 40.524 40.524 41.897 -1.373 RESID 13 (D): H 8.803 8.803 8.673 0.130 RESID 14 (E): N 126.685 126.685 120.626 6.059 RESID 14 (E): HA 4.809 4.809 4.668 0.141 RESID 14 (E): CA 54.574 54.574 53.868 0.706 RESID 14 (E): CB 29.310 29.310 29.725 -0.415 RESID 14 (E): H 10.077 10.077 8.254 1.823 RESID 15 (P): HA 4.273 4.273 4.208 0.065 RESID 15 (P): C 179.110 179.110 178.148 0.962 RESID 15 (P): CA 65.472 65.472 65.576 -0.104 RESID 15 (P): CB 32.462 32.462 31.841 0.621 RESID 16 (L): N 118.358 118.358 118.899 -0.541 RESID 16 (L): HA 4.131 4.131 4.150 -0.019 RESID 16 (L): C 179.260 179.260 178.620 0.640 RESID 16 (L): CA 58.306 58.306 58.173 0.133 RESID 16 (L): CB 41.731 41.731 41.344 0.387 RESID 16 (L): H 8.851 8.851 8.205 0.646 RESID 17 (I): N 117.680 117.680 119.225 -1.545 RESID 17 (I): HA 3.832 3.832 3.660 0.172 RESID 17 (I): C 178.230 178.230 178.092 0.138 RESID 17 (I): CA 63.344 63.344 64.970 -1.626 RESID 17 (I): CB 36.564 36.564 37.412 -0.848 RESID 17 (I): H 6.886 6.886 7.403 -0.517 RESID 18 (A): N 122.321 122.321 123.384 -1.063 RESID 18 (A): HA 3.720 3.720 3.904 -0.184 RESID 18 (A): C 178.900 178.900 179.346 -0.446 RESID 18 (A): CA 55.890 55.890 55.489 0.401 RESID 18 (A): CB 18.165 18.165 18.206 -0.041 RESID 18 (A): H 7.988 7.988 8.612 -0.624 RESID 19 (M): N 115.807 115.807 118.794 -2.987 RESID 19 (M): HA 3.999 3.999 4.059 -0.060 RESID 19 (M): C 177.180 177.180 178.136 -0.956 RESID 19 (M): CA 58.144 58.144 59.247 -1.103 RESID 19 (M): CB 32.852 32.852 32.842 0.010 RESID 19 (M): H 8.204 8.204 8.561 -0.357 RESID 20 (N): N 117.843 117.843 118.841 -0.998 RESID 20 (N): HA 4.545 4.545 4.696 -0.151 RESID 20 (N): C 179.590 179.590 178.459 1.131 RESID 20 (N): CA 56.222 56.222 56.023 0.199 RESID 20 (N): CB 38.005 38.005 38.551 -0.546 RESID 20 (N): H 7.839 7.839 8.274 -0.435 RESID 21 (L): N 121.749 121.749 121.823 -0.074 RESID 21 (L): HA 4.055 4.055 4.069 -0.014 RESID 21 (L): C 177.750 177.750 178.782 -1.032 RESID 21 (L): CA 58.268 58.268 58.513 -0.245 RESID 21 (L): CB 42.605 42.605 41.908 0.697 RESID 21 (L): H 8.601 8.601 8.896 -0.295 RESID 22 (Q): N 120.991 120.991 119.590 1.401 RESID 22 (Q): HA 3.935 3.935 3.960 -0.025 RESID 22 (Q): C 178.070 178.070 178.612 -0.542 RESID 22 (Q): CA 60.463 60.463 59.499 0.964 RESID 22 (Q): CB 26.902 26.902 28.605 -1.702 RESID 22 (Q): H 8.749 8.749 8.337 0.412 RESID 23 (Y): N 117.446 117.446 118.418 -0.972 RESID 23 (Y): HA 4.517 4.517 4.437 0.080 RESID 23 (Y): C 178.210 178.210 178.277 -0.067 RESID 23 (Y): CA 59.425 59.425 60.950 -1.525 RESID 23 (Y): CB 36.975 36.975 37.999 -1.024 RESID 23 (Y): H 8.450 8.450 8.575 -0.125 RESID 24 (A): N 121.627 121.627 123.241 -1.614 RESID 24 (A): HA 4.100 4.100 4.025 0.075 RESID 24 (A): C 180.910 180.910 179.232 1.678 RESID 24 (A): CA 55.060 55.060 54.942 0.118 RESID 24 (A): CB 18.070 18.070 18.040 0.030 RESID 24 (A): H 7.765 7.765 8.066 -0.301 RESID 25 (F): N 115.589 115.589 117.724 -2.135 RESID 25 (F): HA 3.940 3.940 4.120 -0.180 RESID 25 (F): C 179.090 179.090 178.459 0.631 RESID 25 (F): CA 63.453 63.453 62.532 0.921 RESID 25 (F): CB 39.484 39.484 38.908 0.576 RESID 25 (F): H 8.348 8.348 8.695 -0.347 RESID 26 (E): N 121.198 121.198 119.401 1.797 RESID 26 (E): HA 4.429 4.429 4.330 0.099 RESID 26 (E): C 181.680 181.680 178.748 2.932 RESID 26 (E): CA 59.737 59.737 58.837 0.900 RESID 26 (E): CB 28.925 28.925 29.409 -0.484 RESID 26 (E): H 8.822 8.822 8.334 0.488 RESID 27 (D): N 121.846 121.846 118.748 3.098 RESID 27 (D): HA 4.468 4.468 4.483 -0.015 RESID 27 (D): C 177.880 177.880 177.851 0.029 RESID 27 (D): CA 56.996 56.996 56.660 0.336 RESID 27 (D): CB 40.640 40.640 41.014 -0.374 RESID 27 (D): H 8.424 8.424 7.935 0.489 RESID 28 (E): N 115.759 115.759 116.978 -1.219 RESID 28 (E): HA 4.331 4.331 4.445 -0.114 RESID 28 (E): C 176.460 176.460 176.762 -0.302 RESID 28 (E): CA 55.395 55.395 55.822 -0.427 RESID 28 (E): CB 30.264 30.264 29.963 0.301 RESID 28 (E): H 7.170 7.170 7.590 -0.420 RESID 29 (G): N 106.899 106.899 107.604 -0.705 RESID 29 (G): C 173.160 173.160 172.977 0.183 RESID 29 (G): CA 45.589 45.589 45.380 0.209 RESID 29 (G): H 7.889 7.889 7.765 0.124 RESID 30 (A): N 121.007 121.007 120.633 0.374 RESID 30 (A): HA 4.680 4.680 4.671 0.009 RESID 30 (A): C 175.880 175.880 174.773 1.107 RESID 30 (A): CA 50.666 50.666 50.902 -0.236 RESID 30 (A): CB 21.882 21.882 22.017 -0.135 RESID 30 (A): H 7.743 7.743 7.623 0.120 RESID 31 (E): N 120.065 120.065 119.554 0.511 RESID 31 (E): HA 4.664 4.664 4.824 -0.160 RESID 31 (E): C 175.430 175.430 174.653 0.777 RESID 31 (E): CA 55.136 55.136 54.550 0.586 RESID 31 (E): CB 32.126 32.126 32.262 -0.136 RESID 31 (E): H 8.595 8.595 8.432 0.163 RESID 32 (V): N 123.414 123.414 124.754 -1.340 RESID 32 (V): HA 4.787 4.787 4.965 -0.178 RESID 32 (V): C 175.290 175.290 175.519 -0.229 RESID 32 (V): CA 60.802 60.802 60.272 0.530 RESID 32 (V): CB 34.991 34.991 34.674 0.317 RESID 32 (V): H 8.872 8.872 8.386 0.485 RESID 33 (V): N 128.158 128.158 124.850 3.308 RESID 33 (V): HA 4.226 4.226 4.428 -0.202 RESID 33 (V): C 173.830 173.830 174.559 -0.729 RESID 33 (V): CA 60.990 60.990 60.481 0.509 RESID 33 (V): CB 33.736 33.736 35.138 -1.401 RESID 33 (V): H 9.042 9.042 9.025 0.017 RESID 34 (V): N 126.239 126.239 125.690 0.549 RESID 34 (V): HA 4.751 4.751 4.477 0.274 RESID 34 (V): C 175.100 175.100 174.966 0.134 RESID 34 (V): CA 61.389 61.389 61.654 -0.265 RESID 34 (V): CB 33.193 33.193 33.441 -0.248 RESID 34 (V): H 8.522 8.522 8.398 0.124 RESID 35 (A): N 129.955 129.955 130.337 -0.382 RESID 35 (A): HA 4.682 4.682 4.958 -0.276 RESID 35 (A): C 174.380 174.380 175.584 -1.204 RESID 35 (A): CA 50.154 50.154 50.448 -0.294 RESID 35 (A): CB 22.922 22.922 22.341 0.581 RESID 35 (A): H 9.388 9.388 9.056 0.332 RESID 36 (A): N 121.011 121.011 122.824 -1.813 RESID 36 (A): HA 4.632 4.632 4.670 -0.038 RESID 36 (A): C 176.490 176.490 176.147 0.343 RESID 36 (A): CA 51.778 51.778 52.783 -1.005 RESID 36 (A): CB 21.506 21.506 19.180 2.325 RESID 36 (A): H 8.539 8.539 8.827 -0.288 RESID 37 (T): N 102.880 102.880 107.184 -4.304 RESID 37 (T): HA 4.620 4.620 4.558 0.062 RESID 37 (T): C 174.710 174.710 175.577 -0.867 RESID 37 (T): CA 57.520 57.520 59.144 -1.624 RESID 37 (T): CB 72.972 72.972 72.131 0.841 RESID 37 (T): H 7.019 7.019 7.400 -0.381 RESID 38 (C): N 120.553 120.553 119.807 0.746 RESID 38 (C): HA 3.677 3.677 4.065 -0.388 RESID 38 (C): C 176.020 176.020 177.091 -1.071 RESID 38 (C): CA 63.179 63.179 62.576 0.603 RESID 38 (C): CB 26.317 26.317 27.450 -1.133 RESID 38 (C): H 9.398 9.398 8.872 0.526 RESID 39 (E): N 118.521 118.521 120.761 -2.240 RESID 39 (E): HA 3.829 3.829 3.887 -0.058 RESID 39 (E): C 179.470 179.470 179.199 0.271 RESID 39 (E): CA 60.594 60.594 59.850 0.744 RESID 39 (E): CB 28.963 28.963 29.168 -0.205 RESID 39 (E): H 8.960 8.960 8.456 0.504 RESID 40 (Q): N 118.602 118.602 118.527 0.075 RESID 40 (Q): HA 4.021 4.021 3.997 0.024 RESID 40 (Q): C 176.211 176.211 178.449 -2.238 RESID 40 (Q): CA 58.306 58.306 58.637 -0.331 RESID 40 (Q): CB 28.925 28.925 28.566 0.359 RESID 40 (Q): H 7.855 7.855 8.072 -0.217 RESID 41 (A): N 122.395 122.395 123.232 -0.837 RESID 41 (A): HA 3.735 3.735 3.994 -0.259 RESID 41 (A): C 178.440 178.440 179.430 -0.990 RESID 41 (A): CA 55.178 55.178 55.218 -0.040 RESID 41 (A): CB 19.872 19.872 18.483 1.389 RESID 41 (A): H 8.009 8.009 7.660 0.349 RESID 42 (L): N 116.832 116.832 118.269 -1.437 RESID 42 (L): HA 3.875 3.875 3.858 0.017 RESID 42 (L): C 180.080 180.080 179.179 0.901 RESID 42 (L): CA 58.011 58.011 57.551 0.460 RESID 42 (L): CB 40.961 40.961 41.259 -0.298 RESID 42 (L): H 8.497 8.497 8.633 -0.136 RESID 43 (K): N 121.087 121.087 120.150 0.937 RESID 43 (K): HA 4.065 4.065 3.919 0.146 RESID 43 (K): C 178.500 178.500 178.694 -0.194 RESID 43 (K): CA 59.256 59.256 59.666 -0.410 RESID 43 (K): CB 32.295 32.295 32.243 0.052 RESID 43 (K): H 7.593 7.593 8.264 -0.671 RESID 44 (S): N 115.150 115.150 115.688 -0.538 RESID 44 (S): HA 4.130 4.130 4.210 -0.080 RESID 44 (S): C 176.430 176.430 176.731 -0.301 RESID 44 (S): CA 62.900 62.900 61.190 1.710 RESID 44 (S): CB 62.900 62.900 63.067 -0.167 RESID 44 (S): H 8.100 8.100 7.739 0.361 RESID 45 (L): N 120.050 120.050 123.026 -2.976 RESID 45 (L): HA 4.121 4.121 4.082 0.039 RESID 45 (L): C 177.260 177.260 177.426 -0.166 RESID 45 (L): CA 56.770 56.770 57.704 -0.934 RESID 45 (L): CB 42.389 42.389 41.688 0.701 RESID 45 (L): H 8.050 8.050 8.495 -0.445 RESID 46 (A): N 119.940 119.940 119.901 0.039 RESID 46 (A): HA 4.093 4.093 4.066 0.027 RESID 46 (A): C 179.310 179.310 179.034 0.276 RESID 46 (A): CA 54.126 54.126 54.465 -0.339 RESID 46 (A): CB 18.412 18.412 18.323 0.089 RESID 46 (A): H 7.360 7.360 7.531 -0.171 RESID 47 (D): N 115.277 115.277 118.897 -3.620 RESID 47 (D): HA 4.610 4.610 4.527 0.083 RESID 47 (D): C 175.930 175.930 176.728 -0.798 RESID 47 (D): CA 55.087 55.087 55.373 -0.286 RESID 47 (D): CB 42.364 42.364 41.651 0.712 RESID 47 (D): H 7.583 7.583 8.266 -0.683 RESID 48 (N): N 116.977 116.977 116.331 0.646 RESID 48 (N): HA 5.219 5.219 5.144 0.075 RESID 48 (N): CA 51.096 51.096 50.947 0.149 RESID 48 (N): CB 42.381 42.381 40.411 1.970 RESID 48 (N): H 7.727 7.727 8.419 -0.692 RESID 49 (P): HA 4.551 4.551 4.594 -0.043 RESID 49 (P): C 174.890 174.890 175.511 -0.621 RESID 49 (P): CA 62.093 62.093 62.213 -0.120 RESID 49 (P): CB 29.940 29.940 31.148 -1.208 RESID 50 (I): N 122.280 122.280 123.869 -1.589 RESID 50 (I): HA 3.908 3.908 3.968 -0.060 RESID 50 (I): C 174.840 174.840 176.539 -1.699 RESID 50 (I): CA 58.580 58.580 60.842 -2.262 RESID 50 (I): CB 38.850 38.850 36.925 1.925 RESID 50 (I): H 7.420 7.420 7.854 -0.434 RESID 51 (D): N 123.770 123.770 126.985 -3.215 RESID 51 (D): HA 4.749 4.749 4.712 0.037 RESID 51 (D): C 175.114 175.114 175.710 -0.596 RESID 51 (D): CA 56.930 56.930 55.681 1.249 RESID 51 (D): CB 44.360 44.360 43.139 1.221 RESID 51 (D): H 9.310 9.310 8.745 0.565 RESID 52 (V): N 114.454 114.454 116.735 -2.281 RESID 52 (V): HA 4.874 4.874 4.977 -0.103 RESID 52 (V): C 171.129 171.129 173.172 -2.043 RESID 52 (V): CA 59.850 59.850 60.009 -0.159 RESID 52 (V): CB 32.980 32.980 35.032 -2.052 RESID 52 (V): H 7.580 7.580 7.543 0.037 RESID 53 (A): N 124.620 124.620 126.474 -1.854 RESID 53 (A): HA 5.665 5.665 5.064 0.601 RESID 53 (A): C 175.100 175.100 175.081 0.019 RESID 53 (A): CA 49.810 49.810 50.436 -0.626 RESID 53 (A): CB 25.750 25.750 22.710 3.040 RESID 53 (A): H 7.780 7.780 8.710 -0.930 RESID 54 (V): N 118.950 118.950 116.324 2.626 RESID 54 (V): HA 4.647 4.647 5.045 -0.398 RESID 54 (V): C 174.020 174.020 174.038 -0.018 RESID 54 (V): CA 61.580 61.580 60.712 0.868 RESID 54 (V): CB 34.320 34.320 33.748 0.572 RESID 54 (V): H 8.730 8.730 8.845 -0.115 RESID 55 (L): N 124.820 124.820 128.646 -3.826 RESID 55 (L): HA 4.953 4.953 4.715 0.238 RESID 55 (L): C 176.110 176.110 175.446 0.664 RESID 55 (L): CA 53.540 53.540 53.882 -0.341 RESID 55 (L): CB 42.690 42.690 43.472 -0.782 RESID 55 (L): H 9.240 9.240 9.277 -0.037 RESID 56 (D): N 124.220 124.220 124.620 -0.400 RESID 56 (D): HA 5.629 5.629 4.845 0.784 RESID 56 (D): C 174.460 174.460 176.858 -2.398 RESID 56 (D): CA 52.930 52.930 53.501 -0.571 RESID 56 (D): CB 43.400 43.400 42.553 0.847 RESID 56 (D): H 8.360 8.360 8.771 -0.411 RESID 57 (V): N 119.581 119.581 122.243 -2.662 RESID 57 (V): HA 4.239 4.239 4.039 0.200 RESID 57 (V): C 175.480 175.480 175.977 -0.497 RESID 57 (V): CA 64.564 64.564 63.200 1.364 RESID 57 (V): CB 32.520 32.520 31.486 1.034 RESID 57 (V): H 7.022 7.022 8.334 -1.312 RESID 58 (N): N 114.490 114.490 117.270 -2.780 RESID 58 (N): HA 4.693 4.693 4.781 -0.088 RESID 58 (N): C 173.400 173.400 176.126 -2.726 RESID 58 (N): CA 53.570 53.570 51.854 1.716 RESID 58 (N): CB 38.820 38.820 37.648 1.172 RESID 58 (N): H 8.600 8.600 8.146 0.454 RESID 59 (L): N 130.670 130.670 119.800 10.870 RESID 59 (L): HA 4.647 4.647 4.219 0.428 RESID 59 (L): C 175.340 175.340 177.904 -2.564 RESID 59 (L): CA 53.550 53.550 56.620 -3.070 RESID 59 (L): CB 41.430 41.430 42.276 -0.846 RESID 59 (L): H 8.260 8.260 7.614 0.646 RESID 60 (G): N 109.030 109.030 103.024 6.006 RESID 60 (G): CA 44.610 44.610 44.758 -0.148 RESID 60 (G): H 7.860 7.860 7.733 0.127 RESID 61 (P): HA 4.385 4.385 4.305 0.080 RESID 61 (P): C 177.960 177.960 177.698 0.262 RESID 61 (P): CA 64.888 64.888 64.855 0.033 RESID 61 (P): CB 32.070 32.070 32.130 -0.060 RESID 62 (K): N 115.984 115.984 114.026 1.958 RESID 62 (K): HA 4.524 4.524 4.462 0.062 RESID 62 (K): C 175.810 175.810 175.672 0.138 RESID 62 (K): CA 55.444 55.444 56.166 -0.722 RESID 62 (K): CB 33.216 33.216 33.269 -0.053 RESID 62 (K): H 8.625 8.625 7.874 0.751 RESID 63 (S): N 113.432 113.432 116.784 -3.352 RESID 63 (S): HA 4.609 4.609 4.280 0.329 RESID 63 (S): C 172.560 172.560 173.108 -0.548 RESID 63 (S): CA 57.715 57.715 59.315 -1.600 RESID 63 (S): CB 64.866 64.866 63.195 1.671 RESID 63 (S): H 7.389 7.389 7.851 -0.462 RESID 64 (H): N 122.580 122.580 119.635 2.945 RESID 64 (H): HA 5.833 5.833 4.891 0.942 RESID 64 (H): C 176.210 176.210 174.807 1.403 RESID 64 (H): CA 54.006 54.006 53.918 0.088 RESID 64 (H): CB 34.092 34.092 32.558 1.534 RESID 64 (H): H 7.762 7.762 7.868 -0.106 RESID 65 (C): N 111.478 111.478 120.961 -9.483 RESID 65 (C): HA 4.342 4.342 4.444 -0.102 RESID 65 (C): C 175.881 175.881 174.811 1.070 RESID 65 (C): CA 57.980 57.980 58.121 -0.141 RESID 65 (C): CB 29.790 29.790 26.339 3.451 RESID 65 (C): H 7.946 7.946 8.220 -0.274 RESID 66 (G): N 120.340 120.340 113.196 7.144 RESID 66 (G): CA 48.880 48.880 46.190 2.691 RESID 66 (G): H 11.290 11.290 8.383 2.907 RESID 67 (P): HA 4.386 4.386 4.256 0.130 RESID 67 (P): C 179.860 179.860 178.551 1.309 RESID 67 (P): CA 65.388 65.388 65.542 -0.154 RESID 67 (P): CB 32.970 32.970 31.351 1.619 RESID 68 (V): N 116.564 116.564 117.504 -0.940 RESID 68 (V): HA 3.494 3.494 3.605 -0.111 RESID 68 (V): C 176.350 176.350 177.587 -1.237 RESID 68 (V): CA 64.839 64.839 66.555 -1.716 RESID 68 (V): CB 31.396 31.396 31.107 0.289 RESID 68 (V): H 7.471 7.471 8.084 -0.613 RESID 69 (A): N 122.825 122.825 123.045 -0.220 RESID 69 (A): HA 3.085 3.085 3.351 -0.266 RESID 69 (A): C 179.280 179.280 179.114 0.166 RESID 69 (A): CA 55.209 55.209 55.304 -0.095 RESID 69 (A): CB 18.141 18.141 18.060 0.081 RESID 69 (A): H 7.880 7.880 8.044 -0.164 RESID 70 (D): N 116.269 116.269 118.683 -2.414 RESID 70 (D): HA 4.314 4.314 4.295 0.019 RESID 70 (D): C 178.300 178.300 177.980 0.320 RESID 70 (D): CA 57.530 57.530 57.442 0.088 RESID 70 (D): CB 40.582 40.582 40.889 -0.307 RESID 70 (D): H 8.316 8.316 8.290 0.026 RESID 71 (A): N 122.771 122.771 122.299 0.472 RESID 71 (A): HA 4.045 4.045 4.015 0.030 RESID 71 (A): C 180.700 180.700 179.932 0.768 RESID 71 (A): CA 55.062 55.062 55.030 0.032 RESID 71 (A): CB 18.675 18.675 18.320 0.355 RESID 71 (A): H 7.156 7.156 7.748 -0.592 RESID 72 (L): N 119.021 119.021 118.046 0.975 RESID 72 (L): HA 3.824 3.824 3.800 0.024 RESID 72 (L): C 179.560 179.560 179.339 0.221 RESID 72 (L): CA 58.351 58.351 57.695 0.656 RESID 72 (L): CB 40.437 40.437 41.321 -0.884 RESID 72 (L): H 8.250 8.250 8.346 -0.096 RESID 73 (K): N 120.087 120.087 119.045 1.042 RESID 73 (K): HA 4.431 4.431 4.165 0.266 RESID 73 (K): C 181.310 181.310 179.811 1.499 RESID 73 (K): CA 59.307 59.307 58.773 0.534 RESID 73 (K): CB 32.404 32.404 31.742 0.662 RESID 73 (K): H 8.383 8.383 8.263 0.120 RESID 74 (Q): N 118.982 118.982 117.522 1.460 RESID 74 (Q): HA 4.074 4.074 4.195 -0.121 RESID 74 (Q): C 177.620 177.620 177.899 -0.279 RESID 74 (Q): CA 58.834 58.834 57.741 1.093 RESID 74 (Q): CB 28.505 28.505 28.487 0.018 RESID 74 (Q): H 8.015 8.015 8.158 -0.143 RESID 75 (R): N 116.770 116.770 116.830 -0.060 RESID 75 (R): HA 4.272 4.272 4.409 -0.137 RESID 75 (R): C 174.310 174.310 175.672 -1.362 RESID 75 (R): CA 55.950 55.950 55.699 0.251 RESID 75 (R): CB 31.780 31.780 30.738 1.042 RESID 75 (R): H 7.240 7.240 7.517 -0.277 RESID 76 (A): N 122.020 122.020 120.267 1.753 RESID 76 (A): HA 4.050 4.050 4.038 0.012 RESID 76 (A): C 176.240 176.240 176.219 0.021 RESID 76 (A): CA 53.170 53.170 52.781 0.389 RESID 76 (A): CB 16.650 16.650 16.728 -0.078 RESID 76 (A): H 8.065 8.065 7.587 0.478 RESID 77 (I): N 122.300 122.300 119.455 2.845 RESID 77 (I): HA 4.502 4.502 4.331 0.171 RESID 77 (I): CA 58.610 58.610 58.764 -0.154 RESID 77 (I): CB 40.000 40.000 38.751 1.250 RESID 77 (I): H 8.080 8.080 8.079 0.001 RESID 78 (P): HA 4.454 4.454 4.570 -0.116 RESID 78 (P): C 174.680 174.680 175.467 -0.787 RESID 78 (P): CA 62.622 62.622 62.681 -0.059 RESID 78 (P): CB 32.772 32.772 32.250 0.522 RESID 79 (F): N 109.800 109.800 115.952 -6.152 RESID 79 (F): HA 5.656 5.656 5.516 0.140 RESID 79 (F): C 172.780 172.780 173.529 -0.749 RESID 79 (F): CA 55.612 55.612 55.832 -0.220 RESID 79 (F): CB 42.181 42.181 42.297 -0.117 RESID 79 (F): H 7.463 7.463 7.916 -0.453 RESID 80 (I): N 114.746 114.746 120.173 -5.427 RESID 80 (I): HA 4.545 4.545 4.553 -0.008 RESID 80 (I): C 174.750 174.750 175.183 -0.433 RESID 80 (I): CA 58.914 58.914 59.781 -0.867 RESID 80 (I): CB 43.079 43.079 42.221 0.858 RESID 80 (I): H 8.024 8.024 8.357 -0.334 RESID 81 (L): N 124.450 124.450 126.874 -2.424 RESID 81 (L): HA 5.470 5.470 5.105 0.365 RESID 81 (L): C 175.620 175.620 176.161 -0.541 RESID 81 (L): CA 53.345 53.345 53.307 0.038 RESID 81 (L): CB 43.304 43.304 40.034 3.270 RESID 81 (L): H 8.935 8.935 9.137 -0.202 RESID 82 (H): N 126.167 126.167 126.357 -0.190 RESID 82 (H): HA 5.880 5.880 5.388 0.492 RESID 82 (H): C 172.730 172.730 174.583 -1.853 RESID 82 (H): CA 52.947 52.947 54.003 -1.056 RESID 82 (H): CB 31.171 31.171 30.262 0.909 RESID 82 (H): H 8.828 8.828 8.685 0.143 RESID 83 (T): N 114.001 114.001 120.106 -6.105 RESID 83 (T): HA 5.305 5.305 4.849 0.456 RESID 83 (T): C 172.800 172.800 172.815 -0.015 RESID 83 (T): CA 58.807 58.807 60.108 -1.301 RESID 83 (T): CB 69.366 69.366 71.333 -1.967 RESID 83 (T): H 7.252 7.252 7.807 -0.555 RESID 84 (G): N 115.666 115.666 109.980 5.686 RESID 84 (G): C 173.764 173.764 174.540 -0.776 RESID 84 (G): CA 45.284 45.284 44.635 0.650 RESID 84 (G): H 8.483 8.483 8.943 -0.460 RESID 85 (D): N 123.490 123.490 121.585 1.905 RESID 85 (D): HA 4.982 4.982 5.033 -0.051 RESID 85 (D): C 175.829 175.829 175.655 0.174 RESID 85 (D): CA 53.420 53.420 53.351 0.069 RESID 85 (D): CB 41.560 41.560 41.482 0.078 RESID 85 (D): H 8.510 8.510 7.903 0.607 RESID 86 (L): N 122.010 122.010 119.680 2.330 RESID 86 (L): HA 3.997 3.997 4.110 -0.113 RESID 86 (L): C 178.242 178.242 178.152 0.090 RESID 86 (L): CA 57.410 57.410 57.908 -0.498 RESID 86 (L): CB 42.000 42.000 42.108 -0.108 RESID 86 (L): H 8.210 8.210 8.104 0.106 RESID 87 (D): N 117.260 117.260 119.131 -1.871 RESID 87 (D): HA 4.535 4.535 4.405 0.130 RESID 87 (D): C 178.351 178.351 176.937 1.414 RESID 87 (D): CA 56.010 56.010 56.112 -0.102 RESID 87 (D): CB 41.400 41.400 40.043 1.357 RESID 87 (D): H 8.290 8.290 8.758 -0.468 RESID 88 (R): N 120.750 120.750 118.939 1.811 RESID 88 (R): HA 4.015 4.015 4.257 -0.242 RESID 88 (R): C 177.300 177.300 176.409 0.891 RESID 88 (R): CA 58.340 58.340 56.616 1.724 RESID 88 (R): CB 30.460 30.460 30.840 -0.380 RESID 88 (R): H 8.040 8.040 7.998 0.042 RESID 89 (H): N 115.580 115.580 116.908 -1.328 RESID 89 (H): HA 5.026 5.026 4.845 0.181 RESID 89 (H): C 175.670 175.670 175.586 0.084 RESID 89 (H): CA 55.300 55.300 55.314 -0.014 RESID 89 (H): CB 29.890 29.890 30.936 -1.046 RESID 89 (H): H 7.900 7.900 7.638 0.262 RESID 90 (G): N 108.320 108.320 108.869 -0.549 RESID 90 (G): C 175.880 175.880 175.605 0.275 RESID 90 (G): CA 48.310 48.310 46.988 1.322 RESID 90 (G): H 7.790 7.790 8.438 -0.648 RESID 91 (E): N 120.490 120.490 121.099 -0.609 RESID 91 (E): HA 4.043 4.043 4.092 -0.049 RESID 91 (E): C 178.410 178.410 178.261 0.149 RESID 91 (E): CA 59.200 59.200 58.739 0.461 RESID 91 (E): CB 29.240 29.240 29.075 0.165 RESID 91 (E): H 8.580 8.580 8.065 0.515 RESID 92 (L): N 121.740 121.740 121.150 0.590 RESID 92 (L): HA 4.048 4.048 4.038 0.010 RESID 92 (L): C 178.630 178.630 178.728 -0.098 RESID 92 (L): CA 57.690 57.690 57.828 -0.138 RESID 92 (L): CB 41.820 41.820 41.751 0.069 RESID 92 (L): H 7.690 7.690 8.070 -0.380 RESID 93 (L): N 117.310 117.310 118.042 -0.732 RESID 93 (L): HA 3.881 3.881 3.862 0.019 RESID 93 (L): C 174.967 174.967 178.932 -3.965 RESID 93 (L): CA 57.940 57.940 58.278 -0.338 RESID 93 (L): CB 40.640 40.640 41.179 -0.539 RESID 93 (L): H 8.160 8.160 8.553 -0.393 RESID 94 (R): N 117.940 117.940 118.985 -1.045 RESID 94 (R): HA 4.120 4.120 4.087 0.033 RESID 94 (R): C 177.870 177.870 178.113 -0.243 RESID 94 (R): CA 58.450 58.450 58.908 -0.458 RESID 94 (R): CB 30.370 30.370 30.042 0.328 RESID 94 (R): H 7.770 7.770 7.572 0.198 RESID 95 (K): N 118.380 118.380 118.372 0.008 RESID 95 (K): HA 4.160 4.160 4.058 0.102 RESID 95 (K): C 177.730 177.730 178.344 -0.614 RESID 95 (K): CA 57.600 57.600 59.104 -1.504 RESID 95 (K): CB 32.770 32.770 32.694 0.076 RESID 95 (K): H 7.640 7.640 7.729 -0.089 RESID 96 (I): N 120.160 120.160 116.071 4.089 RESID 96 (I): HA 3.781 3.781 4.000 -0.219 RESID 96 (I): C 175.840 175.840 176.453 -0.613 RESID 96 (I): CA 63.720 63.720 63.353 0.367 RESID 96 (I): CB 38.670 38.670 38.931 -0.261 RESID 96 (I): H 7.980 7.980 7.900 0.080 RESID 97 (D): N 120.510 120.510 121.109 -0.599 RESID 97 (D): HA 4.380 4.380 4.259 0.121 RESID 97 (D): C 173.580 173.580 173.883 -0.303 RESID 97 (D): CA 54.300 54.300 55.261 -0.961 RESID 97 (D): CB 39.490 39.490 40.206 -0.716 RESID 97 (D): H 8.160 8.160 8.326 -0.166 RESID 98 (A): N 123.800 123.800 123.260 0.540 RESID 98 (A): HA 4.550 4.550 4.544 0.006 RESID 98 (A): CA 49.860 49.860 50.680 -0.820 RESID 98 (A): CB 21.070 21.070 20.468 0.602 RESID 98 (A): H 7.680 7.680 8.065 -0.385 RESID 99 (P): HA 4.370 4.370 4.474 -0.104 RESID 99 (P): C 174.760 174.760 175.556 -0.796 RESID 99 (P): CA 62.950 62.950 63.296 -0.346 RESID 99 (P): CB 32.310 32.310 32.024 0.286 RESID 100 (V): N 120.490 120.490 121.823 -1.333 RESID 100 (V): HA 4.832 4.832 4.769 0.063 RESID 100 (V): C 176.650 176.650 175.464 1.186 RESID 100 (V): CA 60.450 60.450 61.318 -0.868 RESID 100 (V): CB 34.830 34.830 34.575 0.255 RESID 100 (V): H 8.270 8.270 8.227 0.043 RESID 101 (M): N 127.420 127.420 126.475 0.945 RESID 101 (M): HA 4.705 4.705 4.732 -0.027 RESID 101 (M): C 174.490 174.490 174.916 -0.426 RESID 101 (M): CA 54.730 54.730 53.264 1.466 RESID 101 (M): CB 34.560 34.560 33.023 1.536 RESID 101 (M): H 9.240 9.240 9.168 0.072 RESID 102 (A): N 128.590 128.590 129.030 -0.440 RESID 102 (A): HA 4.608 4.608 4.974 -0.366 RESID 102 (A): C 177.935 177.935 176.898 1.037 RESID 102 (A): CA 51.930 51.930 51.731 0.199 RESID 102 (A): CB 19.040 19.040 19.986 -0.946 RESID 102 (A): H 8.760 8.760 8.483 0.277 RESID 103 (K): N 120.200 120.200 123.480 -3.280 RESID 103 (K): HA 4.284 4.284 4.913 -0.629 RESID 103 (K): CA 54.370 54.370 54.156 0.214 RESID 103 (K): CB 34.190 34.190 32.392 1.798 RESID 103 (K): H 7.300 7.300 7.860 -0.560 RESID 104 (P): HA 4.611 4.611 4.566 0.045 RESID 104 (P): C 174.980 174.980 175.662 -0.682 RESID 104 (P): CA 62.626 62.626 62.778 -0.152 RESID 104 (P): CB 33.867 33.867 32.180 1.687 RESID 105 (A): N 125.082 125.082 124.764 0.318 RESID 105 (A): HA 4.576 4.576 4.472 0.104 RESID 105 (A): C 176.890 176.890 176.049 0.841 RESID 105 (A): CA 51.177 51.177 51.178 -0.001 RESID 105 (A): CB 21.735 21.735 21.683 0.052 RESID 105 (A): H 8.668 8.668 8.211 0.457 RESID 106 (D): N 122.306 122.306 123.761 -1.455 RESID 106 (D): HA 4.636 4.636 4.639 -0.003 RESID 106 (D): C 178.383 178.383 177.866 0.517 RESID 106 (D): CA 54.312 54.312 54.084 0.228 RESID 106 (D): CB 41.260 41.260 42.569 -1.308 RESID 106 (D): H 8.867 8.867 8.559 0.308 RESID 107 (T): N 119.540 119.540 118.816 0.724 RESID 107 (T): HA 3.573 3.573 4.022 -0.450 RESID 107 (T): C 176.393 176.393 176.061 0.332 RESID 107 (T): CA 65.940 65.940 65.016 0.924 RESID 107 (T): CB 68.191 68.191 68.601 -0.410 RESID 107 (T): H 8.658 8.658 8.556 0.102 RESID 108 (S): N 117.095 117.095 117.457 -0.362 RESID 108 (S): HA 4.140 4.140 4.036 0.104 RESID 108 (S): C 176.143 176.143 176.045 0.098 RESID 108 (S): CA 61.650 61.650 62.005 -0.355 RESID 108 (S): CB 62.450 62.450 62.596 -0.146 RESID 108 (S): H 8.480 8.480 8.409 0.071 RESID 109 (D): N 122.520 122.520 123.086 -0.566 RESID 109 (D): HA 4.400 4.400 4.431 -0.031 RESID 109 (D): C 178.499 178.499 178.368 0.131 RESID 109 (D): CA 56.990 56.990 57.136 -0.146 RESID 109 (D): CB 40.560 40.560 40.635 -0.075 RESID 109 (D): H 7.350 7.350 7.666 -0.316 RESID 110 (V): N 120.210 120.210 120.260 -0.050 RESID 110 (V): HA 3.262 3.262 3.569 -0.307 RESID 110 (V): C 176.535 176.535 177.568 -1.033 RESID 110 (V): CA 66.090 66.090 66.393 -0.303 RESID 110 (V): CB 31.400 31.400 31.136 0.264 RESID 110 (V): H 7.440 7.440 7.737 -0.297 RESID 111 (A): N 118.790 118.790 121.679 -2.889 RESID 111 (A): HA 3.264 3.264 2.672 0.592 RESID 111 (A): C 179.030 179.030 179.255 -0.225 RESID 111 (A): CA 54.590 54.590 54.729 -0.139 RESID 111 (A): CB 16.480 16.480 17.348 -0.868 RESID 111 (A): H 7.610 7.610 7.921 -0.311 RESID 112 (K): N 115.540 115.540 118.367 -2.827 RESID 112 (K): HA 3.750 3.750 3.849 -0.099 RESID 112 (K): C 179.470 179.470 179.222 0.248 RESID 112 (K): CA 60.020 60.020 59.823 0.197 RESID 112 (K): CB 32.680 32.680 32.252 0.428 RESID 112 (K): H 7.840 7.840 8.061 -0.221 RESID 113 (R): N 118.590 118.590 118.259 0.331 RESID 113 (R): HA 4.021 4.021 4.061 -0.040 RESID 113 (R): C 179.120 179.120 178.706 0.414 RESID 113 (R): CA 58.180 58.180 58.392 -0.212 RESID 113 (R): CB 29.530 29.530 29.494 0.036 RESID 113 (R): H 7.860 7.860 7.760 0.100 RESID 114 (A): N 120.520 120.520 122.132 -1.612 RESID 114 (A): HA 4.046 4.046 4.203 -0.157 RESID 114 (A): C 179.280 179.280 180.290 -1.010 RESID 114 (A): CA 55.070 55.070 54.884 0.186 RESID 114 (A): CB 17.920 17.920 18.712 -0.792 RESID 114 (A): H 8.190 8.190 7.782 0.408 RESID 115 (L): N 115.820 115.820 118.075 -2.255 RESID 115 (L): HA 4.225 4.225 4.117 0.108 RESID 115 (L): C 180.490 180.490 179.524 0.966 RESID 115 (L): CA 57.600 57.600 57.468 0.132 RESID 115 (L): CB 40.590 40.590 41.602 -1.012 RESID 115 (L): H 8.320 8.320 8.497 -0.177 RESID 116 (E): N 119.789 119.789 118.725 1.064 RESID 116 (E): HA 4.109 4.109 4.126 -0.017 RESID 116 (E): C 178.790 178.790 178.633 0.157 RESID 116 (E): CA 58.625 58.625 59.082 -0.457 RESID 116 (E): CB 29.548 29.548 29.355 0.193 RESID 116 (E): H 7.904 7.904 8.372 -0.468 RESID 117 (M): N 116.426 116.426 115.999 0.427 RESID 117 (M): HA 4.245 4.245 4.361 -0.116 RESID 117 (M): C 176.890 176.890 176.457 0.433 RESID 117 (M): CA 57.638 57.638 57.123 0.515 RESID 117 (M): CB 33.467 33.467 32.924 0.543 RESID 117 (M): H 7.712 7.712 7.559 0.153 RESID 118 (C): N 113.993 113.993 119.277 -5.284 RESID 118 (C): HA 4.699 4.699 4.541 0.158 RESID 118 (C): C 174.750 174.750 175.712 -0.962 RESID 118 (C): CA 58.541 58.541 57.238 1.303 RESID 118 (C): CB 28.552 28.552 26.891 1.661 RESID 118 (C): H 7.428 7.428 7.254 0.174 RESID 119 (G): N 109.823 109.823 109.938 -0.115 RESID 119 (G): C 174.660 174.660 174.596 0.064 RESID 119 (G): CA 45.709 45.709 45.763 -0.054 RESID 119 (G): H 8.056 8.056 7.457 0.599 RESID 120 (G): N 108.821 108.821 116.299 -7.478 RESID 120 (G): C 173.790 173.790 174.293 -0.503 RESID 120 (G): CA 45.326 45.326 46.338 -1.012 RESID 120 (G): H 8.301 8.301 8.249 0.052 RESID 121 (D): N 120.383 120.383 122.119 -1.736 RESID 121 (D): HA 4.591 4.591 4.642 -0.051 RESID 121 (D): C 176.160 176.160 174.594 1.566 RESID 121 (D): CA 54.313 54.313 53.451 0.862 RESID 121 (D): CB 41.079 41.079 41.798 -0.720 RESID 121 (D): H 8.438 8.438 8.334 0.104 RESID 122 (K): N 121.450 121.450 121.386 0.064 RESID 122 (K): HA 4.350 4.350 4.537 -0.187 RESID 122 (K): C 177.184 177.184 174.727 2.457 RESID 122 (K): CA 55.890 55.890 55.921 -0.031 RESID 122 (K): CB 33.190 33.190 34.789 -1.599 RESID 122 (K): H 8.258 8.258 7.569 0.689 RESID 123 (E): N 123.560 123.560 125.290 -1.730 RESID 123 (E): HA 4.550 4.550 4.347 0.203 RESID 123 (E): CA 54.470 54.470 54.465 0.005 RESID 123 (E): CB 29.640 29.640 29.498 0.142 RESID 123 (E): H 8.420 8.420 8.581 -0.161 RESID 124 (P): HA 4.384 4.384 4.343 0.041 RESID 124 (P): C 175.770 175.770 175.440 0.330 RESID 124 (P): CA 63.350 63.350 63.199 0.151 RESID 124 (P): CB 32.300 32.300 30.835 1.465 N HA C CA CB H RESID 3 (M): -1.402 -0.148 -0.549 0.490 -1.704 0.776 RESID 4 (G): -6.443 ----- -0.698 -0.354 ----- -0.447 RESID 5 (M): -2.109 -0.051 ----- 0.030 -0.180 0.412 RESID 6 (P): ----- 0.040 -1.465 0.417 0.249 ----- RESID 7 (K): -2.673 0.143 -0.221 -0.112 1.071 0.315 RESID 8 (V): -2.202 -0.235 0.583 -1.093 1.745 -0.265 RESID 9 (L): -2.950 0.421 -0.553 -0.285 1.266 -0.812 RESID 10 (V): -0.050 0.190 -1.187 -0.381 2.020 -0.262 RESID 11 (L): -1.015 0.193 -0.985 -0.601 3.438 -0.813 RESID 12 (E): 2.992 -0.265 -1.433 0.956 -1.131 -0.288 RESID 13 (D): -2.821 0.044 -0.747 0.538 -1.373 0.130 RESID 14 (E): 6.059 0.141 ----- 0.706 -0.415 1.823 RESID 15 (P): ----- 0.065 0.962 -0.104 0.621 ----- RESID 16 (L): -0.541 -0.019 0.640 0.133 0.387 0.646 RESID 17 (I): -1.545 0.172 0.138 -1.626 -0.848 -0.517 RESID 18 (A): -1.063 -0.184 -0.446 0.401 -0.041 -0.624 RESID 19 (M): -2.987 -0.060 -0.956 -1.103 0.010 -0.357 RESID 20 (N): -0.998 -0.151 1.131 0.199 -0.546 -0.435 RESID 21 (L): -0.074 -0.014 -1.032 -0.245 0.697 -0.295 RESID 22 (Q): 1.401 -0.025 -0.542 0.964 -1.702 0.412 RESID 23 (Y): -0.972 0.080 -0.067 -1.525 -1.024 -0.125 RESID 24 (A): -1.614 0.075 1.678 0.118 0.030 -0.301 RESID 25 (F): -2.135 -0.180 0.631 0.921 0.576 -0.347 RESID 26 (E): 1.797 0.099 2.932 0.900 -0.484 0.488 RESID 27 (D): 3.098 -0.015 0.029 0.336 -0.374 0.489 RESID 28 (E): -1.219 -0.114 -0.302 -0.427 0.301 -0.420 RESID 29 (G): -0.705 ----- 0.183 0.209 ----- 0.124 RESID 30 (A): 0.374 0.009 1.107 -0.236 -0.135 0.120 RESID 31 (E): 0.511 -0.160 0.777 0.586 -0.136 0.163 RESID 32 (V): -1.340 -0.178 -0.229 0.530 0.317 0.485 RESID 33 (V): 3.308 -0.202 -0.729 0.509 -1.401 0.017 RESID 34 (V): 0.549 0.274 0.134 -0.265 -0.248 0.124 RESID 35 (A): -0.382 -0.276 -1.204 -0.294 0.581 0.332 RESID 36 (A): -1.813 -0.038 0.343 -1.005 2.325 -0.288 RESID 37 (T): -4.304 0.062 -0.867 -1.624 0.841 -0.381 RESID 38 (C): 0.746 -0.388 -1.071 0.603 -1.133 0.526 RESID 39 (E): -2.240 -0.058 0.271 0.744 -0.205 0.504 RESID 40 (Q): 0.075 0.024 -2.238 -0.331 0.359 -0.217 RESID 41 (A): -0.837 -0.259 -0.990 -0.040 1.389 0.349 RESID 42 (L): -1.437 0.017 0.901 0.460 -0.298 -0.136 RESID 43 (K): 0.937 0.146 -0.194 -0.410 0.052 -0.671 RESID 44 (S): -0.538 -0.080 -0.301 1.710 -0.167 0.361 RESID 45 (L): -2.976 0.039 -0.166 -0.934 0.701 -0.445 RESID 46 (A): 0.039 0.027 0.276 -0.339 0.089 -0.171 RESID 47 (D): -3.620 0.083 -0.798 -0.286 0.712 -0.683 RESID 48 (N): 0.646 0.075 ----- 0.149 1.970 -0.692 RESID 49 (P): ----- -0.043 -0.621 -0.120 -1.208 ----- RESID 50 (I): -1.589 -0.060 -1.699 -2.262 1.925 -0.434 RESID 51 (D): -3.215 0.037 -0.596 1.249 1.221 0.565 RESID 52 (V): -2.281 -0.103 -2.043 -0.159 -2.052 0.037 RESID 53 (A): -1.854 0.601 0.019 -0.626 3.040 -0.930 RESID 54 (V): 2.626 -0.398 -0.018 0.868 0.572 -0.115 RESID 55 (L): -3.826 0.238 0.664 -0.341 -0.782 -0.037 RESID 56 (D): -0.400 0.784 -2.398 -0.571 0.847 -0.411 RESID 57 (V): -2.662 0.200 -0.497 1.364 1.034 -1.312 RESID 58 (N): -2.780 -0.088 -2.726 1.716 1.172 0.454 RESID 59 (L): 10.870 0.428 -2.564 -3.070 -0.846 0.646 RESID 60 (G): 6.006 ----- ----- -0.148 ----- 0.127 RESID 61 (P): ----- 0.080 0.262 0.033 -0.060 ----- RESID 62 (K): 1.958 0.062 0.138 -0.722 -0.053 0.751 RESID 63 (S): -3.352 0.329 -0.548 -1.600 1.671 -0.462 RESID 64 (H): 2.945 0.942 1.403 0.088 1.534 -0.106 RESID 65 (C): -9.483 -0.102 1.070 -0.141 3.451 -0.274 RESID 66 (G): 7.144 ----- ----- 2.691 ----- 2.907 RESID 67 (P): ----- 0.130 1.309 -0.154 1.619 ----- RESID 68 (V): -0.940 -0.111 -1.237 -1.716 0.289 -0.613 RESID 69 (A): -0.220 -0.266 0.166 -0.095 0.081 -0.164 RESID 70 (D): -2.414 0.019 0.320 0.088 -0.307 0.026 RESID 71 (A): 0.472 0.030 0.768 0.032 0.355 -0.592 RESID 72 (L): 0.975 0.024 0.221 0.656 -0.884 -0.096 RESID 73 (K): 1.042 0.266 1.499 0.534 0.662 0.120 RESID 74 (Q): 1.460 -0.121 -0.279 1.093 0.018 -0.143 RESID 75 (R): -0.060 -0.137 -1.362 0.251 1.042 -0.277 RESID 76 (A): 1.753 0.012 0.021 0.389 -0.078 0.478 RESID 77 (I): 2.845 0.171 ----- -0.154 1.250 0.001 RESID 78 (P): ----- -0.116 -0.787 -0.059 0.522 ----- RESID 79 (F): -6.152 0.140 -0.749 -0.220 -0.117 -0.453 RESID 80 (I): -5.427 -0.008 -0.433 -0.867 0.858 -0.334 RESID 81 (L): -2.424 0.365 -0.541 0.038 3.270 -0.202 RESID 82 (H): -0.190 0.492 -1.853 -1.056 0.909 0.143 RESID 83 (T): -6.105 0.456 -0.015 -1.301 -1.967 -0.555 RESID 84 (G): 5.686 ----- -0.776 0.650 ----- -0.460 RESID 85 (D): 1.905 -0.051 0.174 0.069 0.078 0.607 RESID 86 (L): 2.330 -0.113 0.090 -0.498 -0.108 0.106 RESID 87 (D): -1.871 0.130 1.414 -0.102 1.357 -0.468 RESID 88 (R): 1.811 -0.242 0.891 1.724 -0.380 0.042 RESID 89 (H): -1.328 0.181 0.084 -0.014 -1.046 0.262 RESID 90 (G): -0.549 ----- 0.275 1.322 ----- -0.648 RESID 91 (E): -0.609 -0.049 0.149 0.461 0.165 0.515 RESID 92 (L): 0.590 0.010 -0.098 -0.138 0.069 -0.380 RESID 93 (L): -0.732 0.019 -3.965 -0.338 -0.539 -0.393 RESID 94 (R): -1.045 0.033 -0.243 -0.458 0.328 0.198 RESID 95 (K): 0.008 0.102 -0.614 -1.504 0.076 -0.089 RESID 96 (I): 4.089 -0.219 -0.613 0.367 -0.261 0.080 RESID 97 (D): -0.599 0.121 -0.303 -0.961 -0.716 -0.166 RESID 98 (A): 0.540 0.006 ----- -0.820 0.602 -0.385 RESID 99 (P): ----- -0.104 -0.796 -0.346 0.286 ----- RESID 100 (V): -1.333 0.063 1.186 -0.868 0.255 0.043 RESID 101 (M): 0.945 -0.027 -0.426 1.466 1.536 0.072 RESID 102 (A): -0.440 -0.366 1.037 0.199 -0.946 0.277 RESID 103 (K): -3.280 -0.629 ----- 0.214 1.798 -0.560 RESID 104 (P): ----- 0.045 -0.682 -0.152 1.687 ----- RESID 105 (A): 0.318 0.104 0.841 -0.001 0.052 0.457 RESID 106 (D): -1.455 -0.003 0.517 0.228 -1.308 0.308 RESID 107 (T): 0.724 -0.450 0.332 0.924 -0.410 0.102 RESID 108 (S): -0.362 0.104 0.098 -0.355 -0.146 0.071 RESID 109 (D): -0.566 -0.031 0.131 -0.146 -0.075 -0.316 RESID 110 (V): -0.050 -0.307 -1.033 -0.303 0.264 -0.297 RESID 111 (A): -2.889 0.592 -0.225 -0.139 -0.868 -0.311 RESID 112 (K): -2.827 -0.099 0.248 0.197 0.428 -0.221 RESID 113 (R): 0.331 -0.040 0.414 -0.212 0.036 0.100 RESID 114 (A): -1.612 -0.157 -1.010 0.186 -0.792 0.408 RESID 115 (L): -2.255 0.108 0.966 0.132 -1.012 -0.177 RESID 116 (E): 1.064 -0.017 0.157 -0.457 0.193 -0.468 RESID 117 (M): 0.427 -0.116 0.433 0.515 0.543 0.153 RESID 118 (C): -5.284 0.158 -0.962 1.303 1.661 0.174 RESID 119 (G): -0.115 ----- 0.064 -0.054 ----- 0.599 RESID 120 (G): -7.478 ----- -0.503 -1.012 ----- 0.052 RESID 121 (D): -1.736 -0.051 1.566 0.862 -0.720 0.104 RESID 122 (K): 0.064 -0.187 2.457 -0.031 -1.599 0.689 RESID 123 (E): -1.730 0.203 ----- 0.005 0.142 -0.161 RESID 124 (P): ----- 0.041 0.330 0.151 1.465 ----- DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 114 Average Difference: 0.618 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 131 Average Difference: -0.031 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 114 Average Difference: 0.153 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 123 Average Difference: 0.018 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 115 Average Difference: -0.269 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 114 Average Difference: 0.028 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 124.461 -1.038 RESID 2 (A): HA 4.357 4.357 4.537 -0.180 RESID 2 (A): C 177.811 177.811 177.108 0.703 RESID 2 (A): CA 52.652 52.652 52.444 0.208 RESID 2 (A): CB 19.488 19.488 18.049 1.438 RESID 2 (A): H 7.983 7.983 8.429 -0.446 RESID 3 (M): N 119.390 119.390 117.781 1.609 RESID 3 (M): HA 4.482 4.482 4.594 -0.112 RESID 3 (M): C 176.569 176.569 177.918 -1.349 RESID 3 (M): CA 55.570 55.570 54.011 1.559 RESID 3 (M): CB 32.900 32.900 32.753 0.147 RESID 3 (M): H 8.570 8.570 8.043 0.527 RESID 4 (G): N 110.130 110.130 109.892 0.238 RESID 4 (G): C 173.630 173.630 174.033 -0.403 RESID 4 (G): CA 45.270 45.270 45.236 0.034 RESID 4 (G): H 8.370 8.370 8.201 0.169 RESID 5 (M): N 121.570 121.570 120.900 0.670 RESID 5 (M): HA 4.780 4.780 5.049 -0.269 RESID 5 (M): CA 53.630 53.630 51.448 2.182 RESID 5 (M): CB 33.140 33.140 33.540 -0.400 RESID 5 (M): H 8.210 8.210 7.732 0.478 RESID 6 (P): HA 4.505 4.505 4.559 -0.054 RESID 6 (P): C 174.520 174.520 175.742 -1.222 RESID 6 (P): CA 62.980 62.980 62.114 0.866 RESID 6 (P): CB 32.400 32.400 32.269 0.131 RESID 7 (K): N 123.443 123.443 125.278 -1.835 RESID 7 (K): HA 5.000 5.000 4.611 0.389 RESID 7 (K): C 175.920 175.920 176.175 -0.255 RESID 7 (K): CA 54.911 54.911 55.358 -0.447 RESID 7 (K): CB 33.635 33.635 32.430 1.205 RESID 7 (K): H 9.675 9.675 9.167 0.508 RESID 8 (V): N 125.859 125.859 127.961 -2.102 RESID 8 (V): HA 4.723 4.723 4.807 -0.084 RESID 8 (V): C 174.630 174.630 173.978 0.652 RESID 8 (V): CA 59.726 59.726 60.942 -1.216 RESID 8 (V): CB 34.991 34.991 33.116 1.875 RESID 8 (V): H 8.851 8.851 9.089 -0.238 RESID 9 (L): N 127.114 127.114 130.111 -2.997 RESID 9 (L): HA 5.190 5.190 4.890 0.300 RESID 9 (L): C 174.090 174.090 174.548 -0.458 RESID 9 (L): CA 53.090 53.090 53.280 -0.190 RESID 9 (L): CB 45.007 45.007 44.362 0.645 RESID 9 (L): H 7.881 7.881 8.773 -0.892 RESID 10 (V): N 128.024 128.024 127.750 0.274 RESID 10 (V): HA 4.647 4.647 4.621 0.026 RESID 10 (V): C 172.900 172.900 174.016 -1.116 RESID 10 (V): CA 61.206 61.206 61.158 0.048 RESID 10 (V): CB 34.541 34.541 33.032 1.508 RESID 10 (V): H 8.952 8.952 9.233 -0.281 RESID 11 (L): N 128.979 128.979 129.648 -0.669 RESID 11 (L): HA 5.504 5.504 5.328 0.176 RESID 11 (L): C 174.450 174.450 175.421 -0.971 RESID 11 (L): CA 52.328 52.328 52.922 -0.594 RESID 11 (L): CB 45.000 45.000 41.620 3.380 RESID 11 (L): H 8.433 8.433 9.191 -0.758 RESID 12 (E): N 128.158 128.158 124.389 3.769 RESID 12 (E): HA 4.294 4.294 4.537 -0.243 RESID 12 (E): C 173.120 173.120 174.597 -1.477 RESID 12 (E): CA 56.964 56.964 56.087 0.877 RESID 12 (E): CB 32.201 32.201 32.776 -0.575 RESID 12 (E): H 8.532 8.532 8.887 -0.355 RESID 13 (D): N 123.077 123.077 126.127 -3.050 RESID 13 (D): HA 4.659 4.659 4.567 0.092 RESID 13 (D): C 176.090 176.090 176.597 -0.507 RESID 13 (D): CA 55.140 55.140 55.651 -0.511 RESID 13 (D): CB 40.524 40.524 41.629 -1.105 RESID 13 (D): H 8.803 8.803 8.668 0.135 RESID 14 (E): N 126.685 126.685 120.949 5.736 RESID 14 (E): HA 4.809 4.809 4.554 0.255 RESID 14 (E): CA 54.574 54.574 54.560 0.014 RESID 14 (E): CB 29.310 29.310 29.517 -0.207 RESID 14 (E): H 10.077 10.077 8.433 1.644 RESID 15 (P): HA 4.273 4.273 4.186 0.087 RESID 15 (P): C 179.110 179.110 177.926 1.184 RESID 15 (P): CA 65.472 65.472 65.332 0.140 RESID 15 (P): CB 32.462 32.462 31.854 0.608 RESID 16 (L): N 118.358 118.358 119.237 -0.879 RESID 16 (L): HA 4.131 4.131 4.151 -0.020 RESID 16 (L): C 179.260 179.260 178.766 0.494 RESID 16 (L): CA 58.306 58.306 58.289 0.017 RESID 16 (L): CB 41.731 41.731 41.123 0.608 RESID 16 (L): H 8.851 8.851 8.164 0.687 RESID 17 (I): N 117.680 117.680 119.928 -2.248 RESID 17 (I): HA 3.832 3.832 3.656 0.176 RESID 17 (I): C 178.230 178.230 177.843 0.387 RESID 17 (I): CA 63.344 63.344 64.742 -1.398 RESID 17 (I): CB 36.564 36.564 37.209 -0.645 RESID 17 (I): H 6.886 6.886 8.035 -1.149 RESID 18 (A): N 122.321 122.321 123.214 -0.893 RESID 18 (A): HA 3.720 3.720 3.879 -0.159 RESID 18 (A): C 178.900 178.900 179.295 -0.395 RESID 18 (A): CA 55.890 55.890 55.489 0.401 RESID 18 (A): CB 18.165 18.165 18.242 -0.077 RESID 18 (A): H 7.988 7.988 8.606 -0.618 RESID 19 (M): N 115.807 115.807 118.814 -3.007 RESID 19 (M): HA 3.999 3.999 3.901 0.098 RESID 19 (M): C 177.180 177.180 178.042 -0.862 RESID 19 (M): CA 58.144 58.144 58.937 -0.793 RESID 19 (M): CB 32.852 32.852 32.720 0.132 RESID 19 (M): H 8.204 8.204 8.511 -0.307 RESID 20 (N): N 117.843 117.843 118.975 -1.132 RESID 20 (N): HA 4.545 4.545 4.639 -0.094 RESID 20 (N): C 179.590 179.590 178.266 1.324 RESID 20 (N): CA 56.222 56.222 56.333 -0.111 RESID 20 (N): CB 38.005 38.005 38.344 -0.339 RESID 20 (N): H 7.839 7.839 8.366 -0.527 RESID 21 (L): N 121.749 121.749 121.563 0.186 RESID 21 (L): HA 4.055 4.055 4.011 0.044 RESID 21 (L): C 177.750 177.750 178.633 -0.883 RESID 21 (L): CA 58.268 58.268 58.406 -0.138 RESID 21 (L): CB 42.605 42.605 41.890 0.715 RESID 21 (L): H 8.601 8.601 8.659 -0.058 RESID 22 (Q): N 120.991 120.991 119.518 1.473 RESID 22 (Q): HA 3.935 3.935 3.993 -0.058 RESID 22 (Q): C 178.070 178.070 178.556 -0.486 RESID 22 (Q): CA 60.463 60.463 59.461 1.002 RESID 22 (Q): CB 26.902 26.902 28.542 -1.640 RESID 22 (Q): H 8.749 8.749 8.224 0.525 RESID 23 (Y): N 117.446 117.446 118.424 -0.978 RESID 23 (Y): HA 4.517 4.517 4.469 0.048 RESID 23 (Y): C 178.210 178.210 178.424 -0.214 RESID 23 (Y): CA 59.425 59.425 59.521 -0.096 RESID 23 (Y): CB 36.975 36.975 37.684 -0.709 RESID 23 (Y): H 8.450 8.450 8.394 0.056 RESID 24 (A): N 121.627 121.627 122.943 -1.316 RESID 24 (A): HA 4.100 4.100 4.026 0.074 RESID 24 (A): C 180.910 180.910 179.222 1.688 RESID 24 (A): CA 55.060 55.060 54.833 0.227 RESID 24 (A): CB 18.070 18.070 18.034 0.036 RESID 24 (A): H 7.765 7.765 7.828 -0.063 RESID 25 (F): N 115.589 115.589 117.743 -2.154 RESID 25 (F): HA 3.940 3.940 4.143 -0.203 RESID 25 (F): C 179.090 179.090 178.473 0.617 RESID 25 (F): CA 63.453 63.453 62.303 1.151 RESID 25 (F): CB 39.484 39.484 38.957 0.527 RESID 25 (F): H 8.348 8.348 8.449 -0.101 RESID 26 (E): N 121.198 121.198 118.707 2.491 RESID 26 (E): HA 4.429 4.429 4.386 0.043 RESID 26 (E): C 181.680 181.680 178.558 3.122 RESID 26 (E): CA 59.737 59.737 58.579 1.158 RESID 26 (E): CB 28.925 28.925 29.474 -0.550 RESID 26 (E): H 8.822 8.822 8.473 0.349 RESID 27 (D): N 121.846 121.846 119.034 2.812 RESID 27 (D): HA 4.468 4.468 4.486 -0.018 RESID 27 (D): C 177.880 177.880 177.859 0.021 RESID 27 (D): CA 56.996 56.996 56.532 0.464 RESID 27 (D): CB 40.640 40.640 41.026 -0.386 RESID 27 (D): H 8.424 8.424 7.906 0.518 RESID 28 (E): N 115.759 115.759 117.657 -1.898 RESID 28 (E): HA 4.331 4.331 4.384 -0.053 RESID 28 (E): C 176.460 176.460 176.535 -0.075 RESID 28 (E): CA 55.395 55.395 56.124 -0.729 RESID 28 (E): CB 30.264 30.264 29.703 0.560 RESID 28 (E): H 7.170 7.170 7.605 -0.435 RESID 29 (G): N 106.899 106.899 108.384 -1.485 RESID 29 (G): C 173.160 173.160 173.011 0.149 RESID 29 (G): CA 45.589 45.589 45.160 0.429 RESID 29 (G): H 7.889 7.889 7.591 0.298 RESID 30 (A): N 121.007 121.007 122.178 -1.171 RESID 30 (A): HA 4.680 4.680 5.110 -0.430 RESID 30 (A): C 175.880 175.880 175.140 0.740 RESID 30 (A): CA 50.666 50.666 51.005 -0.339 RESID 30 (A): CB 21.882 21.882 22.241 -0.359 RESID 30 (A): H 7.743 7.743 7.582 0.161 RESID 31 (E): N 120.065 120.065 119.312 0.753 RESID 31 (E): HA 4.664 4.664 4.810 -0.146 RESID 31 (E): C 175.430 175.430 174.654 0.776 RESID 31 (E): CA 55.136 55.136 54.828 0.308 RESID 31 (E): CB 32.126 32.126 32.651 -0.525 RESID 31 (E): H 8.595 8.595 8.303 0.292 RESID 32 (V): N 123.414 123.414 123.908 -0.494 RESID 32 (V): HA 4.787 4.787 4.976 -0.189 RESID 32 (V): C 175.290 175.290 175.604 -0.314 RESID 32 (V): CA 60.802 60.802 60.294 0.508 RESID 32 (V): CB 34.991 34.991 34.400 0.591 RESID 32 (V): H 8.872 8.872 8.436 0.436 RESID 33 (V): N 128.158 128.158 127.061 1.097 RESID 33 (V): HA 4.226 4.226 4.354 -0.128 RESID 33 (V): C 173.830 173.830 174.559 -0.729 RESID 33 (V): CA 60.990 60.990 61.062 -0.072 RESID 33 (V): CB 33.736 33.736 34.009 -0.273 RESID 33 (V): H 9.042 9.042 9.080 -0.038 RESID 34 (V): N 126.239 126.239 127.701 -1.462 RESID 34 (V): HA 4.751 4.751 4.217 0.534 RESID 34 (V): C 175.100 175.100 175.163 -0.063 RESID 34 (V): CA 61.389 61.389 61.770 -0.381 RESID 34 (V): CB 33.193 33.193 32.178 1.015 RESID 34 (V): H 8.522 8.522 8.572 -0.050 RESID 35 (A): N 129.955 129.955 129.747 0.208 RESID 35 (A): HA 4.682 4.682 5.009 -0.327 RESID 35 (A): C 174.380 174.380 175.946 -1.566 RESID 35 (A): CA 50.154 50.154 50.419 -0.265 RESID 35 (A): CB 22.922 22.922 22.419 0.503 RESID 35 (A): H 9.388 9.388 8.834 0.554 RESID 36 (A): N 121.011 121.011 123.377 -2.366 RESID 36 (A): HA 4.632 4.632 4.626 0.006 RESID 36 (A): C 176.490 176.490 176.425 0.065 RESID 36 (A): CA 51.778 51.778 52.832 -1.054 RESID 36 (A): CB 21.506 21.506 19.474 2.032 RESID 36 (A): H 8.539 8.539 8.558 -0.019 RESID 37 (T): N 102.880 102.880 106.214 -3.334 RESID 37 (T): HA 4.620 4.620 4.475 0.145 RESID 37 (T): C 174.710 174.710 175.353 -0.643 RESID 37 (T): CA 57.520 57.520 59.956 -2.437 RESID 37 (T): CB 72.972 72.972 72.088 0.884 RESID 37 (T): H 7.019 7.019 7.164 -0.145 RESID 38 (C): N 120.553 120.553 120.804 -0.251 RESID 38 (C): HA 3.677 3.677 4.072 -0.395 RESID 38 (C): C 176.020 176.020 176.964 -0.944 RESID 38 (C): CA 63.179 63.179 63.842 -0.663 RESID 38 (C): CB 26.317 26.317 27.587 -1.270 RESID 38 (C): H 9.398 9.398 8.873 0.525 RESID 39 (E): N 118.521 118.521 120.090 -1.569 RESID 39 (E): HA 3.829 3.829 3.932 -0.103 RESID 39 (E): C 179.470 179.470 179.165 0.305 RESID 39 (E): CA 60.594 60.594 59.796 0.798 RESID 39 (E): CB 28.963 28.963 29.235 -0.272 RESID 39 (E): H 8.960 8.960 8.631 0.329 RESID 40 (Q): N 118.602 118.602 118.806 -0.204 RESID 40 (Q): HA 4.021 4.021 3.991 0.030 RESID 40 (Q): C 176.211 176.211 178.402 -2.191 RESID 40 (Q): CA 58.306 58.306 58.639 -0.333 RESID 40 (Q): CB 28.925 28.925 28.587 0.338 RESID 40 (Q): H 7.855 7.855 7.918 -0.063 RESID 41 (A): N 122.395 122.395 123.162 -0.767 RESID 41 (A): HA 3.735 3.735 3.954 -0.219 RESID 41 (A): C 178.440 178.440 179.492 -1.052 RESID 41 (A): CA 55.178 55.178 55.292 -0.114 RESID 41 (A): CB 19.872 19.872 18.415 1.457 RESID 41 (A): H 8.009 8.009 7.756 0.253 RESID 42 (L): N 116.832 116.832 118.501 -1.669 RESID 42 (L): HA 3.875 3.875 3.840 0.035 RESID 42 (L): C 180.080 180.080 179.124 0.956 RESID 42 (L): CA 58.011 58.011 57.626 0.385 RESID 42 (L): CB 40.961 40.961 41.235 -0.274 RESID 42 (L): H 8.497 8.497 8.532 -0.035 RESID 43 (K): N 121.087 121.087 120.210 0.877 RESID 43 (K): HA 4.065 4.065 3.887 0.178 RESID 43 (K): C 178.500 178.500 178.888 -0.388 RESID 43 (K): CA 59.256 59.256 59.910 -0.654 RESID 43 (K): CB 32.295 32.295 32.243 0.052 RESID 43 (K): H 7.593 7.593 7.978 -0.385 RESID 44 (S): N 115.150 115.150 115.460 -0.310 RESID 44 (S): HA 4.130 4.130 4.229 -0.099 RESID 44 (S): C 176.430 176.430 176.629 -0.199 RESID 44 (S): CA 62.900 62.900 61.466 1.434 RESID 44 (S): CB 62.900 62.900 63.006 -0.106 RESID 44 (S): H 8.100 8.100 7.828 0.272 RESID 45 (L): N 120.050 120.050 122.543 -2.493 RESID 45 (L): HA 4.121 4.121 3.990 0.131 RESID 45 (L): C 177.260 177.260 177.908 -0.648 RESID 45 (L): CA 56.770 56.770 57.629 -0.859 RESID 45 (L): CB 42.389 42.389 41.213 1.176 RESID 45 (L): H 8.050 8.050 8.410 -0.360 RESID 46 (A): N 119.940 119.940 118.986 0.954 RESID 46 (A): HA 4.093 4.093 4.083 0.010 RESID 46 (A): C 179.310 179.310 179.804 -0.494 RESID 46 (A): CA 54.126 54.126 54.319 -0.193 RESID 46 (A): CB 18.412 18.412 18.713 -0.301 RESID 46 (A): H 7.360 7.360 7.644 -0.284 RESID 47 (D): N 115.277 115.277 118.908 -3.631 RESID 47 (D): HA 4.610 4.610 4.565 0.045 RESID 47 (D): C 175.930 175.930 176.838 -0.908 RESID 47 (D): CA 55.087 55.087 55.914 -0.827 RESID 47 (D): CB 42.364 42.364 41.766 0.598 RESID 47 (D): H 7.583 7.583 8.082 -0.499 RESID 48 (N): N 116.977 116.977 116.587 0.390 RESID 48 (N): HA 5.219 5.219 5.136 0.083 RESID 48 (N): CA 51.096 51.096 51.065 0.031 RESID 48 (N): CB 42.381 42.381 39.964 2.417 RESID 48 (N): H 7.727 7.727 8.375 -0.648 RESID 49 (P): HA 4.551 4.551 4.641 -0.090 RESID 49 (P): C 174.890 174.890 175.451 -0.561 RESID 49 (P): CA 62.093 62.093 62.081 0.012 RESID 49 (P): CB 29.940 29.940 30.652 -0.712 RESID 50 (I): N 122.280 122.280 123.134 -0.854 RESID 50 (I): HA 3.908 3.908 3.853 0.055 RESID 50 (I): C 174.840 174.840 175.804 -0.964 RESID 50 (I): CA 58.580 58.580 61.390 -2.810 RESID 50 (I): CB 38.850 38.850 36.571 2.279 RESID 50 (I): H 7.420 7.420 7.710 -0.290 RESID 51 (D): N 123.770 123.770 127.160 -3.390 RESID 51 (D): HA 4.749 4.749 4.627 0.122 RESID 51 (D): C 175.114 175.114 176.097 -0.983 RESID 51 (D): CA 56.930 56.930 55.992 0.938 RESID 51 (D): CB 44.360 44.360 43.451 0.909 RESID 51 (D): H 9.310 9.310 8.611 0.699 RESID 52 (V): N 114.454 114.454 117.432 -2.978 RESID 52 (V): HA 4.874 4.874 5.173 -0.299 RESID 52 (V): C 171.129 171.129 172.832 -1.703 RESID 52 (V): CA 59.850 59.850 60.028 -0.178 RESID 52 (V): CB 32.980 32.980 35.470 -2.490 RESID 52 (V): H 7.580 7.580 7.832 -0.252 RESID 53 (A): N 124.620 124.620 125.722 -1.102 RESID 53 (A): HA 5.665 5.665 5.339 0.326 RESID 53 (A): C 175.100 175.100 174.973 0.127 RESID 53 (A): CA 49.810 49.810 50.342 -0.532 RESID 53 (A): CB 25.750 25.750 22.937 2.813 RESID 53 (A): H 7.780 7.780 8.400 -0.620 RESID 54 (V): N 118.950 118.950 117.382 1.568 RESID 54 (V): HA 4.647 4.647 5.198 -0.551 RESID 54 (V): C 174.020 174.020 174.339 -0.319 RESID 54 (V): CA 61.580 61.580 60.776 0.804 RESID 54 (V): CB 34.320 34.320 33.509 0.811 RESID 54 (V): H 8.730 8.730 9.020 -0.290 RESID 55 (L): N 124.820 124.820 128.584 -3.764 RESID 55 (L): HA 4.953 4.953 4.715 0.238 RESID 55 (L): C 176.110 176.110 175.530 0.580 RESID 55 (L): CA 53.540 53.540 54.038 -0.498 RESID 55 (L): CB 42.690 42.690 43.782 -1.092 RESID 55 (L): H 9.240 9.240 9.266 -0.026 RESID 56 (D): N 124.220 124.220 124.550 -0.330 RESID 56 (D): HA 5.629 5.629 4.912 0.717 RESID 56 (D): C 174.460 174.460 176.575 -2.115 RESID 56 (D): CA 52.930 52.930 53.632 -0.702 RESID 56 (D): CB 43.400 43.400 42.578 0.822 RESID 56 (D): H 8.360 8.360 8.625 -0.265 RESID 57 (V): N 119.581 119.581 123.563 -3.982 RESID 57 (V): HA 4.239 4.239 3.858 0.381 RESID 57 (V): C 175.480 175.480 175.721 -0.241 RESID 57 (V): CA 64.564 64.564 63.624 0.940 RESID 57 (V): CB 32.520 32.520 32.332 0.188 RESID 57 (V): H 7.022 7.022 8.439 -1.417 RESID 58 (N): N 114.490 114.490 116.647 -2.157 RESID 58 (N): HA 4.693 4.693 4.689 0.004 RESID 58 (N): C 173.400 173.400 175.460 -2.060 RESID 58 (N): CA 53.570 53.570 52.107 1.463 RESID 58 (N): CB 38.820 38.820 37.297 1.522 RESID 58 (N): H 8.600 8.600 7.833 0.767 RESID 59 (L): N 130.670 130.670 119.315 11.355 RESID 59 (L): HA 4.647 4.647 4.165 0.482 RESID 59 (L): C 175.340 175.340 177.650 -2.310 RESID 59 (L): CA 53.550 53.550 56.473 -2.923 RESID 59 (L): CB 41.430 41.430 42.281 -0.851 RESID 59 (L): H 8.260 8.260 7.739 0.521 RESID 60 (G): N 109.030 109.030 103.195 5.835 RESID 60 (G): CA 44.610 44.610 45.037 -0.427 RESID 60 (G): H 7.860 7.860 7.742 0.118 RESID 61 (P): HA 4.385 4.385 4.285 0.100 RESID 61 (P): C 177.960 177.960 177.705 0.255 RESID 61 (P): CA 64.888 64.888 65.121 -0.233 RESID 61 (P): CB 32.070 32.070 32.439 -0.369 RESID 62 (K): N 115.984 115.984 114.638 1.346 RESID 62 (K): HA 4.524 4.524 4.569 -0.045 RESID 62 (K): C 175.810 175.810 175.752 0.058 RESID 62 (K): CA 55.444 55.444 56.220 -0.776 RESID 62 (K): CB 33.216 33.216 33.981 -0.765 RESID 62 (K): H 8.625 8.625 8.034 0.591 RESID 63 (S): N 113.432 113.432 117.115 -3.683 RESID 63 (S): HA 4.609 4.609 4.307 0.302 RESID 63 (S): C 172.560 172.560 173.118 -0.558 RESID 63 (S): CA 57.715 57.715 58.647 -0.932 RESID 63 (S): CB 64.866 64.866 63.473 1.393 RESID 63 (S): H 7.389 7.389 7.784 -0.395 RESID 64 (H): N 122.580 122.580 117.718 4.862 RESID 64 (H): HA 5.833 5.833 5.359 0.474 RESID 64 (H): C 176.210 176.210 175.581 0.629 RESID 64 (H): CA 54.006 54.006 53.864 0.142 RESID 64 (H): CB 34.092 34.092 32.999 1.093 RESID 64 (H): H 7.762 7.762 7.770 -0.008 RESID 65 (C): N 111.478 111.478 121.633 -10.155 RESID 65 (C): HA 4.342 4.342 4.543 -0.201 RESID 65 (C): C 175.881 175.881 174.917 0.964 RESID 65 (C): CA 57.980 57.980 58.290 -0.310 RESID 65 (C): CB 29.790 29.790 26.388 3.402 RESID 65 (C): H 7.946 7.946 8.292 -0.346 RESID 66 (G): N 120.340 120.340 113.330 7.010 RESID 66 (G): CA 48.880 48.880 46.040 2.840 RESID 66 (G): H 11.290 11.290 8.231 3.059 RESID 67 (P): HA 4.386 4.386 4.241 0.145 RESID 67 (P): C 179.860 179.860 178.163 1.697 RESID 67 (P): CA 65.388 65.388 65.662 -0.274 RESID 67 (P): CB 32.970 32.970 31.523 1.446 RESID 68 (V): N 116.564 116.564 116.810 -0.246 RESID 68 (V): HA 3.494 3.494 3.586 -0.092 RESID 68 (V): C 176.350 176.350 177.444 -1.094 RESID 68 (V): CA 64.839 64.839 66.191 -1.352 RESID 68 (V): CB 31.396 31.396 31.159 0.237 RESID 68 (V): H 7.471 7.471 7.916 -0.445 RESID 69 (A): N 122.825 122.825 123.129 -0.304 RESID 69 (A): HA 3.085 3.085 3.353 -0.268 RESID 69 (A): C 179.280 179.280 179.233 0.047 RESID 69 (A): CA 55.209 55.209 55.247 -0.038 RESID 69 (A): CB 18.141 18.141 18.013 0.128 RESID 69 (A): H 7.880 7.880 7.586 0.294 RESID 70 (D): N 116.269 116.269 118.979 -2.710 RESID 70 (D): HA 4.314 4.314 4.285 0.029 RESID 70 (D): C 178.300 178.300 178.410 -0.110 RESID 70 (D): CA 57.530 57.530 57.779 -0.249 RESID 70 (D): CB 40.582 40.582 40.610 -0.028 RESID 70 (D): H 8.316 8.316 8.050 0.266 RESID 71 (A): N 122.771 122.771 123.559 -0.788 RESID 71 (A): HA 4.045 4.045 4.289 -0.244 RESID 71 (A): C 180.700 180.700 179.954 0.746 RESID 71 (A): CA 55.062 55.062 54.956 0.106 RESID 71 (A): CB 18.675 18.675 18.534 0.141 RESID 71 (A): H 7.156 7.156 7.932 -0.776 RESID 72 (L): N 119.021 119.021 118.223 0.798 RESID 72 (L): HA 3.824 3.824 3.774 0.050 RESID 72 (L): C 179.560 179.560 179.347 0.213 RESID 72 (L): CA 58.351 58.351 57.602 0.749 RESID 72 (L): CB 40.437 40.437 41.296 -0.859 RESID 72 (L): H 8.250 8.250 8.128 0.122 RESID 73 (K): N 120.087 120.087 119.395 0.692 RESID 73 (K): HA 4.431 4.431 4.090 0.341 RESID 73 (K): C 181.310 181.310 180.002 1.308 RESID 73 (K): CA 59.307 59.307 59.792 -0.485 RESID 73 (K): CB 32.404 32.404 32.152 0.252 RESID 73 (K): H 8.383 8.383 8.348 0.035 RESID 74 (Q): N 118.982 118.982 119.188 -0.206 RESID 74 (Q): HA 4.074 4.074 4.124 -0.050 RESID 74 (Q): C 177.620 177.620 177.595 0.025 RESID 74 (Q): CA 58.834 58.834 58.530 0.304 RESID 74 (Q): CB 28.505 28.505 28.707 -0.202 RESID 74 (Q): H 8.015 8.015 8.377 -0.362 RESID 75 (R): N 116.770 116.770 116.068 0.702 RESID 75 (R): HA 4.272 4.272 4.392 -0.120 RESID 75 (R): C 174.310 174.310 175.040 -0.730 RESID 75 (R): CA 55.950 55.950 55.370 0.580 RESID 75 (R): CB 31.780 31.780 30.337 1.443 RESID 75 (R): H 7.240 7.240 7.724 -0.484 RESID 76 (A): N 122.020 122.020 120.486 1.534 RESID 76 (A): HA 4.050 4.050 4.054 -0.004 RESID 76 (A): C 176.240 176.240 176.918 -0.678 RESID 76 (A): CA 53.170 53.170 52.633 0.537 RESID 76 (A): CB 16.650 16.650 17.031 -0.381 RESID 76 (A): H 8.065 8.065 7.366 0.699 RESID 77 (I): N 122.300 122.300 119.945 2.355 RESID 77 (I): HA 4.502 4.502 4.263 0.239 RESID 77 (I): CA 58.610 58.610 59.092 -0.482 RESID 77 (I): CB 40.000 40.000 38.405 1.595 RESID 77 (I): H 8.080 8.080 8.098 -0.018 RESID 78 (P): HA 4.454 4.454 4.575 -0.121 RESID 78 (P): C 174.680 174.680 175.393 -0.713 RESID 78 (P): CA 62.622 62.622 62.781 -0.159 RESID 78 (P): CB 32.772 32.772 32.039 0.733 RESID 79 (F): N 109.800 109.800 116.855 -7.055 RESID 79 (F): HA 5.656 5.656 5.501 0.155 RESID 79 (F): C 172.780 172.780 173.465 -0.685 RESID 79 (F): CA 55.612 55.612 55.662 -0.050 RESID 79 (F): CB 42.181 42.181 42.467 -0.286 RESID 79 (F): H 7.463 7.463 7.879 -0.416 RESID 80 (I): N 114.746 114.746 120.190 -5.444 RESID 80 (I): HA 4.545 4.545 4.652 -0.107 RESID 80 (I): C 174.750 174.750 175.176 -0.426 RESID 80 (I): CA 58.914 58.914 59.663 -0.748 RESID 80 (I): CB 43.079 43.079 42.347 0.732 RESID 80 (I): H 8.024 8.024 8.681 -0.657 RESID 81 (L): N 124.450 124.450 126.615 -2.165 RESID 81 (L): HA 5.470 5.470 5.047 0.423 RESID 81 (L): C 175.620 175.620 176.258 -0.638 RESID 81 (L): CA 53.345 53.345 53.406 -0.061 RESID 81 (L): CB 43.304 43.304 39.975 3.329 RESID 81 (L): H 8.935 8.935 9.036 -0.101 RESID 82 (H): N 126.167 126.167 126.211 -0.044 RESID 82 (H): HA 5.880 5.880 5.224 0.656 RESID 82 (H): C 172.730 172.730 174.579 -1.849 RESID 82 (H): CA 52.947 52.947 53.642 -0.695 RESID 82 (H): CB 31.171 31.171 29.498 1.673 RESID 82 (H): H 8.828 8.828 8.488 0.340 RESID 83 (T): N 114.001 114.001 118.187 -4.186 RESID 83 (T): HA 5.305 5.305 5.110 0.195 RESID 83 (T): C 172.800 172.800 174.711 -1.911 RESID 83 (T): CA 58.807 58.807 58.998 -0.191 RESID 83 (T): CB 69.366 69.366 70.716 -1.349 RESID 83 (T): H 7.252 7.252 7.689 -0.437 RESID 84 (G): N 115.666 115.666 110.415 5.251 RESID 84 (G): C 173.764 173.764 173.457 0.307 RESID 84 (G): CA 45.284 45.284 44.499 0.785 RESID 84 (G): H 8.483 8.483 8.694 -0.211 RESID 85 (D): N 123.490 123.490 120.126 3.364 RESID 85 (D): HA 4.982 4.982 4.936 0.046 RESID 85 (D): C 175.829 175.829 175.431 0.398 RESID 85 (D): CA 53.420 53.420 53.467 -0.047 RESID 85 (D): CB 41.560 41.560 42.697 -1.137 RESID 85 (D): H 8.510 8.510 7.956 0.554 RESID 86 (L): N 122.010 122.010 125.728 -3.718 RESID 86 (L): HA 3.997 3.997 4.640 -0.643 RESID 86 (L): C 178.242 178.242 177.033 1.209 RESID 86 (L): CA 57.410 57.410 55.373 2.037 RESID 86 (L): CB 42.000 42.000 42.949 -0.949 RESID 86 (L): H 8.210 8.210 8.754 -0.544 RESID 87 (D): N 117.260 117.260 120.068 -2.808 RESID 87 (D): HA 4.535 4.535 4.544 -0.009 RESID 87 (D): C 178.351 178.351 178.641 -0.290 RESID 87 (D): CA 56.010 56.010 57.130 -1.120 RESID 87 (D): CB 41.400 41.400 41.056 0.345 RESID 87 (D): H 8.290 8.290 7.823 0.467 RESID 88 (R): N 120.750 120.750 120.666 0.084 RESID 88 (R): HA 4.015 4.015 4.073 -0.058 RESID 88 (R): C 177.300 177.300 178.250 -0.950 RESID 88 (R): CA 58.340 58.340 58.165 0.175 RESID 88 (R): CB 30.460 30.460 30.400 0.060 RESID 88 (R): H 8.040 8.040 8.266 -0.226 RESID 89 (H): N 115.580 115.580 115.937 -0.357 RESID 89 (H): HA 5.026 5.026 4.748 0.278 RESID 89 (H): C 175.670 175.670 175.817 -0.147 RESID 89 (H): CA 55.300 55.300 55.746 -0.446 RESID 89 (H): CB 29.890 29.890 29.313 0.577 RESID 89 (H): H 7.900 7.900 8.850 -0.950 RESID 90 (G): N 108.320 108.320 108.473 -0.153 RESID 90 (G): C 175.880 175.880 175.466 0.414 RESID 90 (G): CA 48.310 48.310 47.031 1.279 RESID 90 (G): H 7.790 7.790 7.780 0.010 RESID 91 (E): N 120.490 120.490 121.406 -0.916 RESID 91 (E): HA 4.043 4.043 3.948 0.095 RESID 91 (E): C 178.410 178.410 178.658 -0.248 RESID 91 (E): CA 59.200 59.200 58.873 0.327 RESID 91 (E): CB 29.240 29.240 28.914 0.326 RESID 91 (E): H 8.580 8.580 8.129 0.451 RESID 92 (L): N 121.740 121.740 120.862 0.878 RESID 92 (L): HA 4.048 4.048 4.026 0.022 RESID 92 (L): C 178.630 178.630 178.497 0.133 RESID 92 (L): CA 57.690 57.690 57.861 -0.171 RESID 92 (L): CB 41.820 41.820 41.727 0.093 RESID 92 (L): H 7.690 7.690 7.881 -0.191 RESID 93 (L): N 117.310 117.310 118.464 -1.154 RESID 93 (L): HA 3.881 3.881 3.847 0.034 RESID 93 (L): C 174.967 174.967 179.117 -4.150 RESID 93 (L): CA 57.940 57.940 58.051 -0.111 RESID 93 (L): CB 40.640 40.640 41.121 -0.481 RESID 93 (L): H 8.160 8.160 8.279 -0.119 RESID 94 (R): N 117.940 117.940 118.634 -0.694 RESID 94 (R): HA 4.120 4.120 4.116 0.004 RESID 94 (R): C 177.870 177.870 177.983 -0.113 RESID 94 (R): CA 58.450 58.450 59.078 -0.628 RESID 94 (R): CB 30.370 30.370 30.118 0.252 RESID 94 (R): H 7.770 7.770 7.841 -0.071 RESID 95 (K): N 118.380 118.380 118.041 0.339 RESID 95 (K): HA 4.160 4.160 4.146 0.014 RESID 95 (K): C 177.730 177.730 177.932 -0.202 RESID 95 (K): CA 57.600 57.600 58.637 -1.037 RESID 95 (K): CB 32.770 32.770 32.855 -0.085 RESID 95 (K): H 7.640 7.640 7.401 0.239 RESID 96 (I): N 120.160 120.160 117.910 2.250 RESID 96 (I): HA 3.781 3.781 3.944 -0.163 RESID 96 (I): C 175.840 175.840 176.640 -0.800 RESID 96 (I): CA 63.720 63.720 63.915 -0.195 RESID 96 (I): CB 38.670 38.670 38.586 0.084 RESID 96 (I): H 7.980 7.980 8.049 -0.069 RESID 97 (D): N 120.510 120.510 119.061 1.449 RESID 97 (D): HA 4.380 4.380 4.187 0.193 RESID 97 (D): C 173.580 173.580 174.443 -0.863 RESID 97 (D): CA 54.300 54.300 55.119 -0.819 RESID 97 (D): CB 39.490 39.490 40.012 -0.522 RESID 97 (D): H 8.160 8.160 7.960 0.200 RESID 98 (A): N 123.800 123.800 124.147 -0.347 RESID 98 (A): HA 4.550 4.550 4.595 -0.045 RESID 98 (A): CA 49.860 49.860 50.723 -0.863 RESID 98 (A): CB 21.070 21.070 20.139 0.931 RESID 98 (A): H 7.680 7.680 8.058 -0.378 RESID 99 (P): HA 4.370 4.370 4.427 -0.057 RESID 99 (P): C 174.760 174.760 175.576 -0.816 RESID 99 (P): CA 62.950 62.950 63.385 -0.435 RESID 99 (P): CB 32.310 32.310 31.954 0.356 RESID 100 (V): N 120.490 120.490 121.935 -1.445 RESID 100 (V): HA 4.832 4.832 4.621 0.211 RESID 100 (V): C 176.650 176.650 175.494 1.156 RESID 100 (V): CA 60.450 60.450 61.308 -0.858 RESID 100 (V): CB 34.830 34.830 34.828 0.002 RESID 100 (V): H 8.270 8.270 8.193 0.077 RESID 101 (M): N 127.420 127.420 126.040 1.380 RESID 101 (M): HA 4.705 4.705 4.704 0.001 RESID 101 (M): C 174.490 174.490 174.818 -0.328 RESID 101 (M): CA 54.730 54.730 53.395 1.335 RESID 101 (M): CB 34.560 34.560 32.887 1.673 RESID 101 (M): H 9.240 9.240 9.216 0.024 RESID 102 (A): N 128.590 128.590 127.940 0.650 RESID 102 (A): HA 4.608 4.608 4.800 -0.192 RESID 102 (A): C 177.935 177.935 177.455 0.480 RESID 102 (A): CA 51.930 51.930 52.094 -0.164 RESID 102 (A): CB 19.040 19.040 19.873 -0.833 RESID 102 (A): H 8.760 8.760 8.521 0.239 RESID 103 (K): N 120.200 120.200 124.404 -4.204 RESID 103 (K): HA 4.284 4.284 4.915 -0.631 RESID 103 (K): CA 54.370 54.370 54.524 -0.154 RESID 103 (K): CB 34.190 34.190 32.274 1.916 RESID 103 (K): H 7.300 7.300 8.065 -0.765 RESID 104 (P): HA 4.611 4.611 4.507 0.104 RESID 104 (P): C 174.980 174.980 175.658 -0.678 RESID 104 (P): CA 62.626 62.626 62.663 -0.037 RESID 104 (P): CB 33.867 33.867 32.297 1.570 RESID 105 (A): N 125.082 125.082 124.308 0.774 RESID 105 (A): HA 4.576 4.576 4.472 0.104 RESID 105 (A): C 176.890 176.890 176.235 0.655 RESID 105 (A): CA 51.177 51.177 51.444 -0.267 RESID 105 (A): CB 21.735 21.735 21.409 0.326 RESID 105 (A): H 8.668 8.668 8.238 0.430 RESID 106 (D): N 122.306 122.306 124.242 -1.936 RESID 106 (D): HA 4.636 4.636 4.615 0.021 RESID 106 (D): C 178.383 178.383 177.646 0.737 RESID 106 (D): CA 54.312 54.312 54.346 -0.035 RESID 106 (D): CB 41.260 41.260 42.251 -0.991 RESID 106 (D): H 8.867 8.867 8.518 0.349 RESID 107 (T): N 119.540 119.540 117.533 2.007 RESID 107 (T): HA 3.573 3.573 3.979 -0.406 RESID 107 (T): C 176.393 176.393 176.237 0.156 RESID 107 (T): CA 65.940 65.940 64.733 1.207 RESID 107 (T): CB 68.191 68.191 68.900 -0.709 RESID 107 (T): H 8.658 8.658 8.393 0.265 RESID 108 (S): N 117.095 117.095 117.526 -0.431 RESID 108 (S): HA 4.140 4.140 4.023 0.117 RESID 108 (S): C 176.143 176.143 176.101 0.042 RESID 108 (S): CA 61.650 61.650 61.984 -0.334 RESID 108 (S): CB 62.450 62.450 62.996 -0.546 RESID 108 (S): H 8.480 8.480 8.130 0.350 RESID 109 (D): N 122.520 122.520 122.366 0.154 RESID 109 (D): HA 4.400 4.400 4.358 0.042 RESID 109 (D): C 178.499 178.499 178.456 0.043 RESID 109 (D): CA 56.990 56.990 58.039 -1.050 RESID 109 (D): CB 40.560 40.560 40.635 -0.075 RESID 109 (D): H 7.350 7.350 7.634 -0.284 RESID 110 (V): N 120.210 120.210 119.826 0.384 RESID 110 (V): HA 3.262 3.262 3.524 -0.262 RESID 110 (V): C 176.535 176.535 177.643 -1.108 RESID 110 (V): CA 66.090 66.090 66.469 -0.379 RESID 110 (V): CB 31.400 31.400 31.269 0.131 RESID 110 (V): H 7.440 7.440 7.660 -0.220 RESID 111 (A): N 118.790 118.790 121.654 -2.864 RESID 111 (A): HA 3.264 3.264 3.013 0.251 RESID 111 (A): C 179.030 179.030 179.311 -0.281 RESID 111 (A): CA 54.590 54.590 54.818 -0.228 RESID 111 (A): CB 16.480 16.480 17.456 -0.976 RESID 111 (A): H 7.610 7.610 7.866 -0.256 RESID 112 (K): N 115.540 115.540 118.482 -2.942 RESID 112 (K): HA 3.750 3.750 3.933 -0.183 RESID 112 (K): C 179.470 179.470 179.214 0.256 RESID 112 (K): CA 60.020 60.020 59.596 0.424 RESID 112 (K): CB 32.680 32.680 32.252 0.428 RESID 112 (K): H 7.840 7.840 8.072 -0.232 RESID 113 (R): N 118.590 118.590 117.381 1.209 RESID 113 (R): HA 4.021 4.021 4.434 -0.413 RESID 113 (R): C 179.120 179.120 178.671 0.449 RESID 113 (R): CA 58.180 58.180 57.907 0.273 RESID 113 (R): CB 29.530 29.530 29.546 -0.016 RESID 113 (R): H 7.860 7.860 7.973 -0.113 RESID 114 (A): N 120.520 120.520 121.899 -1.379 RESID 114 (A): HA 4.046 4.046 4.287 -0.241 RESID 114 (A): C 179.280 179.280 179.989 -0.709 RESID 114 (A): CA 55.070 55.070 54.578 0.492 RESID 114 (A): CB 17.920 17.920 19.065 -1.145 RESID 114 (A): H 8.190 8.190 7.472 0.718 RESID 115 (L): N 115.820 115.820 119.507 -3.687 RESID 115 (L): HA 4.225 4.225 4.022 0.203 RESID 115 (L): C 180.490 180.490 178.840 1.650 RESID 115 (L): CA 57.600 57.600 57.647 -0.047 RESID 115 (L): CB 40.590 40.590 41.874 -1.284 RESID 115 (L): H 8.320 8.320 8.652 -0.332 RESID 116 (E): N 119.789 119.789 119.326 0.463 RESID 116 (E): HA 4.109 4.109 4.082 0.027 RESID 116 (E): C 178.790 178.790 179.080 -0.290 RESID 116 (E): CA 58.625 58.625 58.904 -0.279 RESID 116 (E): CB 29.548 29.548 29.033 0.515 RESID 116 (E): H 7.904 7.904 8.503 -0.599 RESID 117 (M): N 116.426 116.426 118.076 -1.650 RESID 117 (M): HA 4.245 4.245 4.326 -0.081 RESID 117 (M): C 176.890 176.890 177.437 -0.547 RESID 117 (M): CA 57.638 57.638 57.397 0.241 RESID 117 (M): CB 33.467 33.467 32.846 0.620 RESID 117 (M): H 7.712 7.712 7.766 -0.054 RESID 118 (C): N 113.993 113.993 118.520 -4.527 RESID 118 (C): HA 4.699 4.699 4.517 0.182 RESID 118 (C): C 174.750 174.750 176.676 -1.926 RESID 118 (C): CA 58.541 58.541 59.028 -0.486 RESID 118 (C): CB 28.552 28.552 30.564 -2.011 RESID 118 (C): H 7.428 7.428 7.764 -0.336 RESID 119 (G): N 109.823 109.823 108.733 1.090 RESID 119 (G): C 174.660 174.660 174.950 -0.290 RESID 119 (G): CA 45.709 45.709 45.062 0.647 RESID 119 (G): H 8.056 8.056 8.509 -0.453 RESID 120 (G): N 108.821 108.821 109.107 -0.286 RESID 120 (G): C 173.790 173.790 174.629 -0.839 RESID 120 (G): CA 45.326 45.326 45.305 0.021 RESID 120 (G): H 8.301 8.301 7.830 0.471 RESID 121 (D): N 120.383 120.383 121.361 -0.978 RESID 121 (D): HA 4.591 4.591 4.723 -0.132 RESID 121 (D): C 176.160 176.160 175.264 0.896 RESID 121 (D): CA 54.313 54.313 53.902 0.411 RESID 121 (D): CB 41.079 41.079 40.748 0.331 RESID 121 (D): H 8.438 8.438 8.258 0.180 RESID 122 (K): N 121.450 121.450 124.184 -2.734 RESID 122 (K): HA 4.350 4.350 4.576 -0.226 RESID 122 (K): C 177.184 177.184 175.572 1.612 RESID 122 (K): CA 55.890 55.890 56.048 -0.158 RESID 122 (K): CB 33.190 33.190 34.647 -1.457 RESID 122 (K): H 8.258 8.258 8.225 0.033 RESID 123 (E): N 123.560 123.560 126.164 -2.604 RESID 123 (E): HA 4.550 4.550 4.551 -0.001 RESID 123 (E): CA 54.470 54.470 53.556 0.914 RESID 123 (E): CB 29.640 29.640 30.142 -0.502 RESID 123 (E): H 8.420 8.420 8.672 -0.252 RESID 124 (P): HA 4.384 4.384 4.442 -0.058 RESID 124 (P): C 175.770 175.770 175.662 0.108 RESID 124 (P): CA 63.350 63.350 63.039 0.311 RESID 124 (P): CB 32.300 32.300 30.415 1.885 N HA C CA CB H RESID 3 (M): 1.609 -0.112 -1.349 1.559 0.147 0.527 RESID 4 (G): 0.238 ----- -0.403 0.034 ----- 0.169 RESID 5 (M): 0.670 -0.269 ----- 2.182 -0.400 0.478 RESID 6 (P): ----- -0.054 -1.222 0.866 0.131 ----- RESID 7 (K): -1.835 0.389 -0.255 -0.447 1.205 0.508 RESID 8 (V): -2.102 -0.084 0.652 -1.216 1.875 -0.238 RESID 9 (L): -2.997 0.300 -0.458 -0.190 0.645 -0.892 RESID 10 (V): 0.274 0.026 -1.116 0.048 1.508 -0.281 RESID 11 (L): -0.669 0.176 -0.971 -0.594 3.380 -0.758 RESID 12 (E): 3.769 -0.243 -1.477 0.877 -0.575 -0.355 RESID 13 (D): -3.050 0.092 -0.507 -0.511 -1.105 0.135 RESID 14 (E): 5.736 0.255 ----- 0.014 -0.207 1.644 RESID 15 (P): ----- 0.087 1.184 0.140 0.608 ----- RESID 16 (L): -0.879 -0.020 0.494 0.017 0.608 0.687 RESID 17 (I): -2.248 0.176 0.387 -1.398 -0.645 -1.149 RESID 18 (A): -0.893 -0.159 -0.395 0.401 -0.077 -0.618 RESID 19 (M): -3.007 0.098 -0.862 -0.793 0.132 -0.307 RESID 20 (N): -1.132 -0.094 1.324 -0.111 -0.339 -0.527 RESID 21 (L): 0.186 0.044 -0.883 -0.138 0.715 -0.058 RESID 22 (Q): 1.473 -0.058 -0.486 1.002 -1.640 0.525 RESID 23 (Y): -0.978 0.048 -0.214 -0.096 -0.709 0.056 RESID 24 (A): -1.316 0.074 1.688 0.227 0.036 -0.063 RESID 25 (F): -2.154 -0.203 0.617 1.151 0.527 -0.101 RESID 26 (E): 2.491 0.043 3.122 1.158 -0.550 0.349 RESID 27 (D): 2.812 -0.018 0.021 0.464 -0.386 0.518 RESID 28 (E): -1.898 -0.053 -0.075 -0.729 0.560 -0.435 RESID 29 (G): -1.485 ----- 0.149 0.429 ----- 0.298 RESID 30 (A): -1.171 -0.430 0.740 -0.339 -0.359 0.161 RESID 31 (E): 0.753 -0.146 0.776 0.308 -0.525 0.292 RESID 32 (V): -0.494 -0.189 -0.314 0.508 0.591 0.436 RESID 33 (V): 1.097 -0.128 -0.729 -0.072 -0.273 -0.038 RESID 34 (V): -1.462 0.534 -0.063 -0.381 1.015 -0.050 RESID 35 (A): 0.208 -0.327 -1.566 -0.265 0.503 0.554 RESID 36 (A): -2.366 0.006 0.065 -1.054 2.032 -0.019 RESID 37 (T): -3.334 0.145 -0.643 -2.437 0.884 -0.145 RESID 38 (C): -0.251 -0.395 -0.944 -0.663 -1.270 0.525 RESID 39 (E): -1.569 -0.103 0.305 0.798 -0.272 0.329 RESID 40 (Q): -0.204 0.030 -2.191 -0.333 0.338 -0.063 RESID 41 (A): -0.767 -0.219 -1.052 -0.114 1.457 0.253 RESID 42 (L): -1.669 0.035 0.956 0.385 -0.274 -0.035 RESID 43 (K): 0.877 0.178 -0.388 -0.654 0.052 -0.385 RESID 44 (S): -0.310 -0.099 -0.199 1.434 -0.106 0.272 RESID 45 (L): -2.493 0.131 -0.648 -0.859 1.176 -0.360 RESID 46 (A): 0.954 0.010 -0.494 -0.193 -0.301 -0.284 RESID 47 (D): -3.631 0.045 -0.908 -0.827 0.598 -0.499 RESID 48 (N): 0.390 0.083 ----- 0.031 2.417 -0.648 RESID 49 (P): ----- -0.090 -0.561 0.012 -0.712 ----- RESID 50 (I): -0.854 0.055 -0.964 -2.810 2.279 -0.290 RESID 51 (D): -3.390 0.122 -0.983 0.938 0.909 0.699 RESID 52 (V): -2.978 -0.299 -1.703 -0.178 -2.490 -0.252 RESID 53 (A): -1.102 0.326 0.127 -0.532 2.813 -0.620 RESID 54 (V): 1.568 -0.551 -0.319 0.804 0.811 -0.290 RESID 55 (L): -3.764 0.238 0.580 -0.498 -1.092 -0.026 RESID 56 (D): -0.330 0.717 -2.115 -0.702 0.822 -0.265 RESID 57 (V): -3.982 0.381 -0.241 0.940 0.188 -1.417 RESID 58 (N): -2.157 0.004 -2.060 1.463 1.522 0.767 RESID 59 (L): 11.355 0.482 -2.310 -2.923 -0.851 0.521 RESID 60 (G): 5.835 ----- ----- -0.427 ----- 0.118 RESID 61 (P): ----- 0.100 0.255 -0.233 -0.369 ----- RESID 62 (K): 1.346 -0.045 0.058 -0.776 -0.765 0.591 RESID 63 (S): -3.683 0.302 -0.558 -0.932 1.393 -0.395 RESID 64 (H): 4.862 0.474 0.629 0.142 1.093 -0.008 RESID 65 (C): -10.155 -0.201 0.964 -0.310 3.402 -0.346 RESID 66 (G): 7.010 ----- ----- 2.840 ----- 3.059 RESID 67 (P): ----- 0.145 1.697 -0.274 1.446 ----- RESID 68 (V): -0.246 -0.092 -1.094 -1.352 0.237 -0.445 RESID 69 (A): -0.304 -0.268 0.047 -0.038 0.128 0.294 RESID 70 (D): -2.710 0.029 -0.110 -0.249 -0.028 0.266 RESID 71 (A): -0.788 -0.244 0.746 0.106 0.141 -0.776 RESID 72 (L): 0.798 0.050 0.213 0.749 -0.859 0.122 RESID 73 (K): 0.692 0.341 1.308 -0.485 0.252 0.035 RESID 74 (Q): -0.206 -0.050 0.025 0.304 -0.202 -0.362 RESID 75 (R): 0.702 -0.120 -0.730 0.580 1.443 -0.484 RESID 76 (A): 1.534 -0.004 -0.678 0.537 -0.381 0.699 RESID 77 (I): 2.355 0.239 ----- -0.482 1.595 -0.018 RESID 78 (P): ----- -0.121 -0.713 -0.159 0.733 ----- RESID 79 (F): -7.055 0.155 -0.685 -0.050 -0.286 -0.416 RESID 80 (I): -5.444 -0.107 -0.426 -0.748 0.732 -0.657 RESID 81 (L): -2.165 0.423 -0.638 -0.061 3.329 -0.101 RESID 82 (H): -0.044 0.656 -1.849 -0.695 1.673 0.340 RESID 83 (T): -4.186 0.195 -1.911 -0.191 -1.349 -0.437 RESID 84 (G): 5.251 ----- 0.307 0.785 ----- -0.211 RESID 85 (D): 3.364 0.046 0.398 -0.047 -1.137 0.554 RESID 86 (L): -3.718 -0.643 1.209 2.037 -0.949 -0.544 RESID 87 (D): -2.808 -0.009 -0.290 -1.120 0.345 0.467 RESID 88 (R): 0.084 -0.058 -0.950 0.175 0.060 -0.226 RESID 89 (H): -0.357 0.278 -0.147 -0.446 0.577 -0.950 RESID 90 (G): -0.153 ----- 0.414 1.279 ----- 0.010 RESID 91 (E): -0.916 0.095 -0.248 0.327 0.326 0.451 RESID 92 (L): 0.878 0.022 0.133 -0.171 0.093 -0.191 RESID 93 (L): -1.154 0.034 -4.150 -0.111 -0.481 -0.119 RESID 94 (R): -0.694 0.004 -0.113 -0.628 0.252 -0.071 RESID 95 (K): 0.339 0.014 -0.202 -1.037 -0.085 0.239 RESID 96 (I): 2.250 -0.163 -0.800 -0.195 0.084 -0.069 RESID 97 (D): 1.449 0.193 -0.863 -0.819 -0.522 0.200 RESID 98 (A): -0.347 -0.045 ----- -0.863 0.931 -0.378 RESID 99 (P): ----- -0.057 -0.816 -0.435 0.356 ----- RESID 100 (V): -1.445 0.211 1.156 -0.858 0.002 0.077 RESID 101 (M): 1.380 0.001 -0.328 1.335 1.673 0.024 RESID 102 (A): 0.650 -0.192 0.480 -0.164 -0.833 0.239 RESID 103 (K): -4.204 -0.631 ----- -0.154 1.916 -0.765 RESID 104 (P): ----- 0.104 -0.678 -0.037 1.570 ----- RESID 105 (A): 0.774 0.104 0.655 -0.267 0.326 0.430 RESID 106 (D): -1.936 0.021 0.737 -0.035 -0.991 0.349 RESID 107 (T): 2.007 -0.406 0.156 1.207 -0.709 0.265 RESID 108 (S): -0.431 0.117 0.042 -0.334 -0.546 0.350 RESID 109 (D): 0.154 0.042 0.043 -1.050 -0.075 -0.284 RESID 110 (V): 0.384 -0.262 -1.108 -0.379 0.131 -0.220 RESID 111 (A): -2.864 0.251 -0.281 -0.228 -0.976 -0.256 RESID 112 (K): -2.942 -0.183 0.256 0.424 0.428 -0.232 RESID 113 (R): 1.209 -0.413 0.449 0.273 -0.016 -0.113 RESID 114 (A): -1.379 -0.241 -0.709 0.492 -1.145 0.718 RESID 115 (L): -3.687 0.203 1.650 -0.047 -1.284 -0.332 RESID 116 (E): 0.463 0.027 -0.290 -0.279 0.515 -0.599 RESID 117 (M): -1.650 -0.081 -0.547 0.241 0.620 -0.054 RESID 118 (C): -4.527 0.182 -1.926 -0.486 -2.011 -0.336 RESID 119 (G): 1.090 ----- -0.290 0.647 ----- -0.453 RESID 120 (G): -0.286 ----- -0.839 0.021 ----- 0.471 RESID 121 (D): -0.978 -0.132 0.896 0.411 0.331 0.180 RESID 122 (K): -2.734 -0.226 1.612 -0.158 -1.457 0.033 RESID 123 (E): -2.604 -0.001 ----- 0.914 -0.502 -0.252 RESID 124 (P): ----- -0.058 0.108 0.311 1.885 ----- DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 114 Average Difference: 0.539 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 131 Average Difference: -0.012 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 114 Average Difference: 0.232 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 123 Average Difference: 0.043 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 115 Average Difference: -0.268 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 114 Average Difference: 0.015 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 121.809 1.614 RESID 2 (A): HA 4.357 4.357 4.509 -0.152 RESID 2 (A): C 177.811 177.811 178.815 -1.004 RESID 2 (A): CA 52.652 52.652 52.944 -0.292 RESID 2 (A): CB 19.488 19.488 19.293 0.196 RESID 2 (A): H 7.983 7.983 8.123 -0.140 RESID 3 (M): N 119.390 119.390 117.664 1.726 RESID 3 (M): HA 4.482 4.482 4.540 -0.058 RESID 3 (M): C 176.569 176.569 177.231 -0.662 RESID 3 (M): CA 55.570 55.570 57.460 -1.890 RESID 3 (M): CB 32.900 32.900 33.152 -0.252 RESID 3 (M): H 8.570 8.570 8.690 -0.120 RESID 4 (G): N 110.130 110.130 107.116 3.014 RESID 4 (G): C 173.630 173.630 172.415 1.215 RESID 4 (G): CA 45.270 45.270 45.048 0.222 RESID 4 (G): H 8.370 8.370 7.765 0.605 RESID 5 (M): N 121.570 121.570 119.919 1.651 RESID 5 (M): HA 4.780 4.780 5.178 -0.398 RESID 5 (M): CA 53.630 53.630 53.694 -0.064 RESID 5 (M): CB 33.140 33.140 35.238 -2.098 RESID 5 (M): H 8.210 8.210 8.016 0.194 RESID 6 (P): HA 4.505 4.505 4.701 -0.196 RESID 6 (P): C 174.520 174.520 175.469 -0.949 RESID 6 (P): CA 62.980 62.980 62.210 0.770 RESID 6 (P): CB 32.400 32.400 32.740 -0.340 RESID 7 (K): N 123.443 123.443 124.402 -0.959 RESID 7 (K): HA 5.000 5.000 4.466 0.534 RESID 7 (K): C 175.920 175.920 175.874 0.046 RESID 7 (K): CA 54.911 54.911 55.283 -0.372 RESID 7 (K): CB 33.635 33.635 32.565 1.070 RESID 7 (K): H 9.675 9.675 9.117 0.558 RESID 8 (V): N 125.859 125.859 127.377 -1.518 RESID 8 (V): HA 4.723 4.723 4.927 -0.204 RESID 8 (V): C 174.630 174.630 174.127 0.503 RESID 8 (V): CA 59.726 59.726 60.366 -0.640 RESID 8 (V): CB 34.991 34.991 33.212 1.779 RESID 8 (V): H 8.851 8.851 9.107 -0.256 RESID 9 (L): N 127.114 127.114 129.249 -2.135 RESID 9 (L): HA 5.190 5.190 4.896 0.294 RESID 9 (L): C 174.090 174.090 174.482 -0.392 RESID 9 (L): CA 53.090 53.090 52.904 0.186 RESID 9 (L): CB 45.007 45.007 43.834 1.173 RESID 9 (L): H 7.881 7.881 8.707 -0.826 RESID 10 (V): N 128.024 128.024 127.641 0.383 RESID 10 (V): HA 4.647 4.647 4.545 0.102 RESID 10 (V): C 172.900 172.900 174.091 -1.191 RESID 10 (V): CA 61.206 61.206 61.425 -0.219 RESID 10 (V): CB 34.541 34.541 32.988 1.553 RESID 10 (V): H 8.952 8.952 9.241 -0.289 RESID 11 (L): N 128.979 128.979 129.809 -0.830 RESID 11 (L): HA 5.504 5.504 5.313 0.191 RESID 11 (L): C 174.450 174.450 175.041 -0.591 RESID 11 (L): CA 52.328 52.328 52.757 -0.429 RESID 11 (L): CB 45.000 45.000 41.755 3.244 RESID 11 (L): H 8.433 8.433 9.184 -0.751 RESID 12 (E): N 128.158 128.158 124.531 3.627 RESID 12 (E): HA 4.294 4.294 4.618 -0.324 RESID 12 (E): C 173.120 173.120 174.589 -1.469 RESID 12 (E): CA 56.964 56.964 56.139 0.825 RESID 12 (E): CB 32.201 32.201 32.697 -0.496 RESID 12 (E): H 8.532 8.532 8.771 -0.239 RESID 13 (D): N 123.077 123.077 125.562 -2.485 RESID 13 (D): HA 4.659 4.659 4.687 -0.028 RESID 13 (D): C 176.090 176.090 176.753 -0.663 RESID 13 (D): CA 55.140 55.140 54.668 0.472 RESID 13 (D): CB 40.524 40.524 42.214 -1.690 RESID 13 (D): H 8.803 8.803 8.724 0.079 RESID 14 (E): N 126.685 126.685 121.208 5.477 RESID 14 (E): HA 4.809 4.809 4.549 0.260 RESID 14 (E): CA 54.574 54.574 54.605 -0.031 RESID 14 (E): CB 29.310 29.310 29.649 -0.339 RESID 14 (E): H 10.077 10.077 8.488 1.589 RESID 15 (P): HA 4.273 4.273 4.183 0.090 RESID 15 (P): C 179.110 179.110 178.576 0.534 RESID 15 (P): CA 65.472 65.472 65.772 -0.300 RESID 15 (P): CB 32.462 32.462 31.883 0.579 RESID 16 (L): N 118.358 118.358 118.208 0.150 RESID 16 (L): HA 4.131 4.131 4.121 0.010 RESID 16 (L): C 179.260 179.260 178.662 0.598 RESID 16 (L): CA 58.306 58.306 58.198 0.108 RESID 16 (L): CB 41.731 41.731 41.772 -0.041 RESID 16 (L): H 8.851 8.851 8.021 0.830 RESID 17 (I): N 117.680 117.680 119.615 -1.935 RESID 17 (I): HA 3.832 3.832 3.654 0.178 RESID 17 (I): C 178.230 178.230 177.830 0.400 RESID 17 (I): CA 63.344 63.344 65.030 -1.686 RESID 17 (I): CB 36.564 36.564 37.202 -0.638 RESID 17 (I): H 6.886 6.886 7.538 -0.652 RESID 18 (A): N 122.321 122.321 122.763 -0.442 RESID 18 (A): HA 3.720 3.720 3.941 -0.221 RESID 18 (A): C 178.900 178.900 179.460 -0.560 RESID 18 (A): CA 55.890 55.890 55.441 0.449 RESID 18 (A): CB 18.165 18.165 18.266 -0.101 RESID 18 (A): H 7.988 7.988 8.482 -0.494 RESID 19 (M): N 115.807 115.807 118.355 -2.548 RESID 19 (M): HA 3.999 3.999 3.882 0.117 RESID 19 (M): C 177.180 177.180 178.018 -0.838 RESID 19 (M): CA 58.144 58.144 58.944 -0.800 RESID 19 (M): CB 32.852 32.852 32.629 0.223 RESID 19 (M): H 8.204 8.204 8.427 -0.223 RESID 20 (N): N 117.843 117.843 119.038 -1.195 RESID 20 (N): HA 4.545 4.545 4.678 -0.133 RESID 20 (N): C 179.590 179.590 178.301 1.289 RESID 20 (N): CA 56.222 56.222 56.331 -0.109 RESID 20 (N): CB 38.005 38.005 38.677 -0.672 RESID 20 (N): H 7.839 7.839 8.404 -0.565 RESID 21 (L): N 121.749 121.749 121.026 0.723 RESID 21 (L): HA 4.055 4.055 4.044 0.011 RESID 21 (L): C 177.750 177.750 178.705 -0.955 RESID 21 (L): CA 58.268 58.268 58.238 0.030 RESID 21 (L): CB 42.605 42.605 41.873 0.731 RESID 21 (L): H 8.601 8.601 8.733 -0.132 RESID 22 (Q): N 120.991 120.991 119.697 1.294 RESID 22 (Q): HA 3.935 3.935 3.956 -0.021 RESID 22 (Q): C 178.070 178.070 178.572 -0.502 RESID 22 (Q): CA 60.463 60.463 59.424 1.039 RESID 22 (Q): CB 26.902 26.902 28.506 -1.604 RESID 22 (Q): H 8.749 8.749 8.190 0.559 RESID 23 (Y): N 117.446 117.446 118.699 -1.253 RESID 23 (Y): HA 4.517 4.517 4.597 -0.080 RESID 23 (Y): C 178.210 178.210 178.375 -0.165 RESID 23 (Y): CA 59.425 59.425 59.986 -0.561 RESID 23 (Y): CB 36.975 36.975 37.760 -0.785 RESID 23 (Y): H 8.450 8.450 8.558 -0.108 RESID 24 (A): N 121.627 121.627 122.992 -1.365 RESID 24 (A): HA 4.100 4.100 4.015 0.085 RESID 24 (A): C 180.910 180.910 179.300 1.610 RESID 24 (A): CA 55.060 55.060 54.938 0.122 RESID 24 (A): CB 18.070 18.070 18.033 0.037 RESID 24 (A): H 7.765 7.765 7.929 -0.164 RESID 25 (F): N 115.589 115.589 117.781 -2.192 RESID 25 (F): HA 3.940 3.940 4.110 -0.170 RESID 25 (F): C 179.090 179.090 178.456 0.634 RESID 25 (F): CA 63.453 63.453 62.529 0.923 RESID 25 (F): CB 39.484 39.484 38.837 0.647 RESID 25 (F): H 8.348 8.348 8.625 -0.277 RESID 26 (E): N 121.198 121.198 119.849 1.349 RESID 26 (E): HA 4.429 4.429 4.381 0.048 RESID 26 (E): C 181.680 181.680 179.577 2.103 RESID 26 (E): CA 59.737 59.737 58.877 0.860 RESID 26 (E): CB 28.925 28.925 29.466 -0.541 RESID 26 (E): H 8.822 8.822 8.416 0.406 RESID 27 (D): N 121.846 121.846 120.158 1.688 RESID 27 (D): HA 4.468 4.468 4.477 -0.009 RESID 27 (D): C 177.880 177.880 177.815 0.065 RESID 27 (D): CA 56.996 56.996 56.711 0.285 RESID 27 (D): CB 40.640 40.640 40.971 -0.331 RESID 27 (D): H 8.424 8.424 8.146 0.278 RESID 28 (E): N 115.759 115.759 116.353 -0.594 RESID 28 (E): HA 4.331 4.331 4.375 -0.044 RESID 28 (E): C 176.460 176.460 176.486 -0.026 RESID 28 (E): CA 55.395 55.395 56.053 -0.658 RESID 28 (E): CB 30.264 30.264 29.731 0.533 RESID 28 (E): H 7.170 7.170 7.605 -0.435 RESID 29 (G): N 106.899 106.899 107.274 -0.375 RESID 29 (G): C 173.160 173.160 172.602 0.558 RESID 29 (G): CA 45.589 45.589 45.376 0.213 RESID 29 (G): H 7.889 7.889 7.836 0.053 RESID 30 (A): N 121.007 121.007 120.416 0.591 RESID 30 (A): HA 4.680 4.680 4.715 -0.035 RESID 30 (A): C 175.880 175.880 175.159 0.721 RESID 30 (A): CA 50.666 50.666 50.859 -0.193 RESID 30 (A): CB 21.882 21.882 22.206 -0.324 RESID 30 (A): H 7.743 7.743 7.626 0.117 RESID 31 (E): N 120.065 120.065 120.253 -0.188 RESID 31 (E): HA 4.664 4.664 4.621 0.043 RESID 31 (E): C 175.430 175.430 174.386 1.044 RESID 31 (E): CA 55.136 55.136 55.488 -0.352 RESID 31 (E): CB 32.126 32.126 32.094 0.032 RESID 31 (E): H 8.595 8.595 8.510 0.085 RESID 32 (V): N 123.414 123.414 124.654 -1.240 RESID 32 (V): HA 4.787 4.787 4.658 0.129 RESID 32 (V): C 175.290 175.290 175.519 -0.229 RESID 32 (V): CA 60.802 60.802 60.779 0.023 RESID 32 (V): CB 34.991 34.991 33.728 1.263 RESID 32 (V): H 8.872 8.872 8.414 0.458 RESID 33 (V): N 128.158 128.158 129.012 -0.854 RESID 33 (V): HA 4.226 4.226 4.326 -0.100 RESID 33 (V): C 173.830 173.830 174.473 -0.643 RESID 33 (V): CA 60.990 60.990 61.185 -0.195 RESID 33 (V): CB 33.736 33.736 33.750 -0.014 RESID 33 (V): H 9.042 9.042 9.124 -0.082 RESID 34 (V): N 126.239 126.239 127.067 -0.828 RESID 34 (V): HA 4.751 4.751 4.573 0.178 RESID 34 (V): C 175.100 175.100 175.161 -0.061 RESID 34 (V): CA 61.389 61.389 61.327 0.062 RESID 34 (V): CB 33.193 33.193 33.081 0.112 RESID 34 (V): H 8.522 8.522 8.462 0.060 RESID 35 (A): N 129.955 129.955 129.526 0.429 RESID 35 (A): HA 4.682 4.682 5.084 -0.402 RESID 35 (A): C 174.380 174.380 176.023 -1.643 RESID 35 (A): CA 50.154 50.154 49.962 0.192 RESID 35 (A): CB 22.922 22.922 22.432 0.490 RESID 35 (A): H 9.388 9.388 9.011 0.377 RESID 36 (A): N 121.011 121.011 123.977 -2.966 RESID 36 (A): HA 4.632 4.632 4.558 0.074 RESID 36 (A): C 176.490 176.490 176.656 -0.166 RESID 36 (A): CA 51.778 51.778 52.732 -0.954 RESID 36 (A): CB 21.506 21.506 19.275 2.231 RESID 36 (A): H 8.539 8.539 8.797 -0.258 RESID 37 (T): N 102.880 102.880 106.678 -3.798 RESID 37 (T): HA 4.620 4.620 4.479 0.141 RESID 37 (T): C 174.710 174.710 175.438 -0.728 RESID 37 (T): CA 57.520 57.520 59.310 -1.790 RESID 37 (T): CB 72.972 72.972 72.219 0.754 RESID 37 (T): H 7.019 7.019 7.154 -0.135 RESID 38 (C): N 120.553 120.553 120.178 0.375 RESID 38 (C): HA 3.677 3.677 4.165 -0.488 RESID 38 (C): C 176.020 176.020 176.872 -0.852 RESID 38 (C): CA 63.179 63.179 62.842 0.338 RESID 38 (C): CB 26.317 26.317 27.280 -0.963 RESID 38 (C): H 9.398 9.398 8.880 0.518 RESID 39 (E): N 118.521 118.521 120.827 -2.306 RESID 39 (E): HA 3.829 3.829 3.930 -0.101 RESID 39 (E): C 179.470 179.470 179.115 0.355 RESID 39 (E): CA 60.594 60.594 59.837 0.757 RESID 39 (E): CB 28.963 28.963 29.245 -0.282 RESID 39 (E): H 8.960 8.960 8.522 0.438 RESID 40 (Q): N 118.602 118.602 118.694 -0.092 RESID 40 (Q): HA 4.021 4.021 3.967 0.054 RESID 40 (Q): C 176.211 176.211 178.371 -2.160 RESID 40 (Q): CA 58.306 58.306 58.731 -0.425 RESID 40 (Q): CB 28.925 28.925 28.532 0.393 RESID 40 (Q): H 7.855 7.855 8.170 -0.315 RESID 41 (A): N 122.395 122.395 122.989 -0.594 RESID 41 (A): HA 3.735 3.735 3.942 -0.207 RESID 41 (A): C 178.440 178.440 179.420 -0.980 RESID 41 (A): CA 55.178 55.178 55.231 -0.053 RESID 41 (A): CB 19.872 19.872 18.377 1.496 RESID 41 (A): H 8.009 8.009 7.428 0.581 RESID 42 (L): N 116.832 116.832 118.229 -1.397 RESID 42 (L): HA 3.875 3.875 3.841 0.034 RESID 42 (L): C 180.080 180.080 179.132 0.948 RESID 42 (L): CA 58.011 58.011 57.520 0.491 RESID 42 (L): CB 40.961 40.961 41.175 -0.214 RESID 42 (L): H 8.497 8.497 8.510 -0.013 RESID 43 (K): N 121.087 121.087 120.123 0.964 RESID 43 (K): HA 4.065 4.065 3.947 0.118 RESID 43 (K): C 178.500 178.500 178.776 -0.276 RESID 43 (K): CA 59.256 59.256 59.124 0.132 RESID 43 (K): CB 32.295 32.295 31.926 0.369 RESID 43 (K): H 7.593 7.593 7.939 -0.346 RESID 44 (S): N 115.150 115.150 115.625 -0.475 RESID 44 (S): HA 4.130 4.130 4.217 -0.087 RESID 44 (S): C 176.430 176.430 176.996 -0.566 RESID 44 (S): CA 62.900 62.900 61.256 1.644 RESID 44 (S): CB 62.900 62.900 62.959 -0.059 RESID 44 (S): H 8.100 8.100 7.822 0.278 RESID 45 (L): N 120.050 120.050 121.317 -1.267 RESID 45 (L): HA 4.121 4.121 4.091 0.030 RESID 45 (L): C 177.260 177.260 178.474 -1.214 RESID 45 (L): CA 56.770 56.770 57.403 -0.633 RESID 45 (L): CB 42.389 42.389 40.900 1.489 RESID 45 (L): H 8.050 8.050 8.458 -0.408 RESID 46 (A): N 119.940 119.940 120.025 -0.085 RESID 46 (A): HA 4.093 4.093 4.201 -0.108 RESID 46 (A): C 179.310 179.310 179.096 0.214 RESID 46 (A): CA 54.126 54.126 53.968 0.159 RESID 46 (A): CB 18.412 18.412 19.012 -0.601 RESID 46 (A): H 7.360 7.360 7.538 -0.178 RESID 47 (D): N 115.277 115.277 119.024 -3.747 RESID 47 (D): HA 4.610 4.610 4.536 0.074 RESID 47 (D): C 175.930 175.930 176.963 -1.033 RESID 47 (D): CA 55.087 55.087 55.861 -0.774 RESID 47 (D): CB 42.364 42.364 41.939 0.425 RESID 47 (D): H 7.583 7.583 8.439 -0.856 RESID 48 (N): N 116.977 116.977 116.786 0.191 RESID 48 (N): HA 5.219 5.219 5.080 0.139 RESID 48 (N): CA 51.096 51.096 51.195 -0.099 RESID 48 (N): CB 42.381 42.381 39.839 2.542 RESID 48 (N): H 7.727 7.727 8.278 -0.551 RESID 49 (P): HA 4.551 4.551 4.637 -0.086 RESID 49 (P): C 174.890 174.890 175.469 -0.579 RESID 49 (P): CA 62.093 62.093 62.227 -0.135 RESID 49 (P): CB 29.940 29.940 31.098 -1.158 RESID 50 (I): N 122.280 122.280 124.585 -2.305 RESID 50 (I): HA 3.908 3.908 3.895 0.013 RESID 50 (I): C 174.840 174.840 175.859 -1.019 RESID 50 (I): CA 58.580 58.580 60.816 -2.236 RESID 50 (I): CB 38.850 38.850 36.650 2.200 RESID 50 (I): H 7.420 7.420 7.900 -0.480 RESID 51 (D): N 123.770 123.770 126.680 -2.910 RESID 51 (D): HA 4.749 4.749 4.572 0.177 RESID 51 (D): C 175.114 175.114 175.845 -0.731 RESID 51 (D): CA 56.930 56.930 56.458 0.472 RESID 51 (D): CB 44.360 44.360 42.986 1.374 RESID 51 (D): H 9.310 9.310 8.503 0.807 RESID 52 (V): N 114.454 114.454 115.488 -1.034 RESID 52 (V): HA 4.874 4.874 4.771 0.103 RESID 52 (V): C 171.129 171.129 173.094 -1.965 RESID 52 (V): CA 59.850 59.850 60.064 -0.214 RESID 52 (V): CB 32.980 32.980 34.896 -1.916 RESID 52 (V): H 7.580 7.580 7.581 -0.001 RESID 53 (A): N 124.620 124.620 126.664 -2.044 RESID 53 (A): HA 5.665 5.665 5.397 0.268 RESID 53 (A): C 175.100 175.100 175.187 -0.087 RESID 53 (A): CA 49.810 49.810 50.003 -0.193 RESID 53 (A): CB 25.750 25.750 22.940 2.810 RESID 53 (A): H 7.780 7.780 8.840 -1.060 RESID 54 (V): N 118.950 118.950 116.658 2.292 RESID 54 (V): HA 4.647 4.647 4.827 -0.180 RESID 54 (V): C 174.020 174.020 174.342 -0.322 RESID 54 (V): CA 61.580 61.580 61.020 0.560 RESID 54 (V): CB 34.320 34.320 33.847 0.473 RESID 54 (V): H 8.730 8.730 9.018 -0.288 RESID 55 (L): N 124.820 124.820 128.529 -3.709 RESID 55 (L): HA 4.953 4.953 4.582 0.371 RESID 55 (L): C 176.110 176.110 175.614 0.496 RESID 55 (L): CA 53.540 53.540 54.231 -0.691 RESID 55 (L): CB 42.690 42.690 41.873 0.817 RESID 55 (L): H 9.240 9.240 9.307 -0.067 RESID 56 (D): N 124.220 124.220 126.492 -2.272 RESID 56 (D): HA 5.629 5.629 5.117 0.512 RESID 56 (D): C 174.460 174.460 176.572 -2.112 RESID 56 (D): CA 52.930 52.930 55.309 -2.380 RESID 56 (D): CB 43.400 43.400 40.433 2.967 RESID 56 (D): H 8.360 8.360 8.605 -0.245 RESID 57 (V): N 119.581 119.581 120.259 -0.678 RESID 57 (V): HA 4.239 4.239 3.635 0.604 RESID 57 (V): C 175.480 175.480 176.843 -1.363 RESID 57 (V): CA 64.564 64.564 64.372 0.192 RESID 57 (V): CB 32.520 32.520 31.659 0.861 RESID 57 (V): H 7.022 7.022 7.841 -0.819 RESID 58 (N): N 114.490 114.490 116.225 -1.735 RESID 58 (N): HA 4.693 4.693 4.639 0.054 RESID 58 (N): C 173.400 173.400 175.180 -1.780 RESID 58 (N): CA 53.570 53.570 52.602 0.968 RESID 58 (N): CB 38.820 38.820 37.225 1.595 RESID 58 (N): H 8.600 8.600 7.965 0.635 RESID 59 (L): N 130.670 130.670 119.153 11.517 RESID 59 (L): HA 4.647 4.647 4.467 0.180 RESID 59 (L): C 175.340 175.340 177.683 -2.343 RESID 59 (L): CA 53.550 53.550 56.058 -2.508 RESID 59 (L): CB 41.430 41.430 42.750 -1.320 RESID 59 (L): H 8.260 8.260 8.018 0.242 RESID 60 (G): N 109.030 109.030 104.071 4.959 RESID 60 (G): CA 44.610 44.610 45.211 -0.601 RESID 60 (G): H 7.860 7.860 7.652 0.208 RESID 61 (P): HA 4.385 4.385 4.273 0.112 RESID 61 (P): C 177.960 177.960 177.896 0.064 RESID 61 (P): CA 64.888 64.888 65.128 -0.240 RESID 61 (P): CB 32.070 32.070 32.277 -0.207 RESID 62 (K): N 115.984 115.984 115.107 0.877 RESID 62 (K): HA 4.524 4.524 4.610 -0.086 RESID 62 (K): C 175.810 175.810 176.056 -0.246 RESID 62 (K): CA 55.444 55.444 56.200 -0.756 RESID 62 (K): CB 33.216 33.216 33.367 -0.151 RESID 62 (K): H 8.625 8.625 8.135 0.490 RESID 63 (S): N 113.432 113.432 117.664 -4.232 RESID 63 (S): HA 4.609 4.609 4.328 0.281 RESID 63 (S): C 172.560 172.560 173.421 -0.861 RESID 63 (S): CA 57.715 57.715 59.865 -2.150 RESID 63 (S): CB 64.866 64.866 63.325 1.541 RESID 63 (S): H 7.389 7.389 7.947 -0.558 RESID 64 (H): N 122.580 122.580 118.776 3.804 RESID 64 (H): HA 5.833 5.833 5.032 0.801 RESID 64 (H): C 176.210 176.210 174.617 1.593 RESID 64 (H): CA 54.006 54.006 54.302 -0.296 RESID 64 (H): CB 34.092 34.092 33.178 0.914 RESID 64 (H): H 7.762 7.762 7.751 0.011 RESID 65 (C): N 111.478 111.478 122.765 -11.287 RESID 65 (C): HA 4.342 4.342 4.492 -0.150 RESID 65 (C): C 175.881 175.881 175.202 0.679 RESID 65 (C): CA 57.980 57.980 59.036 -1.056 RESID 65 (C): CB 29.790 29.790 26.119 3.671 RESID 65 (C): H 7.946 7.946 8.773 -0.827 RESID 66 (G): N 120.340 120.340 112.366 7.974 RESID 66 (G): CA 48.880 48.880 46.146 2.734 RESID 66 (G): H 11.290 11.290 8.048 3.242 RESID 67 (P): HA 4.386 4.386 4.405 -0.019 RESID 67 (P): C 179.860 179.860 178.170 1.690 RESID 67 (P): CA 65.388 65.388 65.156 0.232 RESID 67 (P): CB 32.970 32.970 31.479 1.491 RESID 68 (V): N 116.564 116.564 116.948 -0.384 RESID 68 (V): HA 3.494 3.494 3.550 -0.056 RESID 68 (V): C 176.350 176.350 177.436 -1.086 RESID 68 (V): CA 64.839 64.839 66.126 -1.287 RESID 68 (V): CB 31.396 31.396 31.144 0.252 RESID 68 (V): H 7.471 7.471 7.922 -0.451 RESID 69 (A): N 122.825 122.825 122.884 -0.059 RESID 69 (A): HA 3.085 3.085 3.307 -0.222 RESID 69 (A): C 179.280 179.280 179.123 0.157 RESID 69 (A): CA 55.209 55.209 55.055 0.154 RESID 69 (A): CB 18.141 18.141 18.196 -0.055 RESID 69 (A): H 7.880 7.880 7.957 -0.077 RESID 70 (D): N 116.269 116.269 119.799 -3.530 RESID 70 (D): HA 4.314 4.314 4.247 0.067 RESID 70 (D): C 178.300 178.300 178.430 -0.130 RESID 70 (D): CA 57.530 57.530 58.515 -0.985 RESID 70 (D): CB 40.582 40.582 40.404 0.178 RESID 70 (D): H 8.316 8.316 7.613 0.703 RESID 71 (A): N 122.771 122.771 122.625 0.146 RESID 71 (A): HA 4.045 4.045 3.982 0.063 RESID 71 (A): C 180.700 180.700 179.763 0.937 RESID 71 (A): CA 55.062 55.062 55.110 -0.048 RESID 71 (A): CB 18.675 18.675 18.352 0.323 RESID 71 (A): H 7.156 7.156 8.077 -0.921 RESID 72 (L): N 119.021 119.021 118.129 0.892 RESID 72 (L): HA 3.824 3.824 3.805 0.019 RESID 72 (L): C 179.560 179.560 179.442 0.118 RESID 72 (L): CA 58.351 58.351 57.723 0.628 RESID 72 (L): CB 40.437 40.437 41.421 -0.984 RESID 72 (L): H 8.250 8.250 8.006 0.244 RESID 73 (K): N 120.087 120.087 119.285 0.802 RESID 73 (K): HA 4.431 4.431 4.088 0.343 RESID 73 (K): C 181.310 181.310 179.693 1.617 RESID 73 (K): CA 59.307 59.307 59.624 -0.317 RESID 73 (K): CB 32.404 32.404 32.309 0.095 RESID 73 (K): H 8.383 8.383 8.307 0.076 RESID 74 (Q): N 118.982 118.982 117.626 1.356 RESID 74 (Q): HA 4.074 4.074 4.178 -0.104 RESID 74 (Q): C 177.620 177.620 178.031 -0.411 RESID 74 (Q): CA 58.834 58.834 57.936 0.898 RESID 74 (Q): CB 28.505 28.505 28.589 -0.084 RESID 74 (Q): H 8.015 8.015 8.275 -0.260 RESID 75 (R): N 116.770 116.770 116.543 0.227 RESID 75 (R): HA 4.272 4.272 4.420 -0.148 RESID 75 (R): C 174.310 174.310 175.194 -0.884 RESID 75 (R): CA 55.950 55.950 55.420 0.530 RESID 75 (R): CB 31.780 31.780 30.490 1.290 RESID 75 (R): H 7.240 7.240 7.510 -0.270 RESID 76 (A): N 122.020 122.020 120.418 1.602 RESID 76 (A): HA 4.050 4.050 4.027 0.023 RESID 76 (A): C 176.240 176.240 176.364 -0.124 RESID 76 (A): CA 53.170 53.170 52.736 0.434 RESID 76 (A): CB 16.650 16.650 17.056 -0.406 RESID 76 (A): H 8.065 8.065 7.396 0.669 RESID 77 (I): N 122.300 122.300 119.313 2.987 RESID 77 (I): HA 4.502 4.502 4.328 0.174 RESID 77 (I): CA 58.610 58.610 58.721 -0.111 RESID 77 (I): CB 40.000 40.000 38.843 1.157 RESID 77 (I): H 8.080 8.080 8.071 0.009 RESID 78 (P): HA 4.454 4.454 4.528 -0.074 RESID 78 (P): C 174.680 174.680 175.458 -0.778 RESID 78 (P): CA 62.622 62.622 62.679 -0.057 RESID 78 (P): CB 32.772 32.772 32.109 0.663 RESID 79 (F): N 109.800 109.800 116.547 -6.747 RESID 79 (F): HA 5.656 5.656 5.680 -0.024 RESID 79 (F): C 172.780 172.780 173.677 -0.897 RESID 79 (F): CA 55.612 55.612 55.647 -0.035 RESID 79 (F): CB 42.181 42.181 42.513 -0.332 RESID 79 (F): H 7.463 7.463 7.833 -0.370 RESID 80 (I): N 114.746 114.746 120.340 -5.594 RESID 80 (I): HA 4.545 4.545 4.629 -0.084 RESID 80 (I): C 174.750 174.750 175.305 -0.555 RESID 80 (I): CA 58.914 58.914 59.782 -0.868 RESID 80 (I): CB 43.079 43.079 41.715 1.364 RESID 80 (I): H 8.024 8.024 8.273 -0.249 RESID 81 (L): N 124.450 124.450 127.029 -2.579 RESID 81 (L): HA 5.470 5.470 5.075 0.395 RESID 81 (L): C 175.620 175.620 176.122 -0.502 RESID 81 (L): CA 53.345 53.345 53.135 0.210 RESID 81 (L): CB 43.304 43.304 39.899 3.405 RESID 81 (L): H 8.935 8.935 9.155 -0.220 RESID 82 (H): N 126.167 126.167 126.648 -0.481 RESID 82 (H): HA 5.880 5.880 5.769 0.111 RESID 82 (H): C 172.730 172.730 174.515 -1.785 RESID 82 (H): CA 52.947 52.947 53.901 -0.954 RESID 82 (H): CB 31.171 31.171 31.696 -0.525 RESID 82 (H): H 8.828 8.828 8.625 0.203 RESID 83 (T): N 114.001 114.001 121.450 -7.449 RESID 83 (T): HA 5.305 5.305 4.852 0.453 RESID 83 (T): C 172.800 172.800 174.206 -1.406 RESID 83 (T): CA 58.807 58.807 61.009 -2.202 RESID 83 (T): CB 69.366 69.366 70.409 -1.043 RESID 83 (T): H 7.252 7.252 8.917 -1.665 RESID 84 (G): N 115.666 115.666 112.197 3.469 RESID 84 (G): C 173.764 173.764 173.708 0.056 RESID 84 (G): CA 45.284 45.284 44.961 0.323 RESID 84 (G): H 8.483 8.483 9.346 -0.863 RESID 85 (D): N 123.490 123.490 120.758 2.732 RESID 85 (D): HA 4.982 4.982 4.862 0.120 RESID 85 (D): C 175.829 175.829 175.783 0.046 RESID 85 (D): CA 53.420 53.420 53.433 -0.013 RESID 85 (D): CB 41.560 41.560 42.007 -0.447 RESID 85 (D): H 8.510 8.510 7.934 0.576 RESID 86 (L): N 122.010 122.010 124.773 -2.763 RESID 86 (L): HA 3.997 3.997 4.493 -0.496 RESID 86 (L): C 178.242 178.242 176.976 1.266 RESID 86 (L): CA 57.410 57.410 56.071 1.339 RESID 86 (L): CB 42.000 42.000 43.162 -1.162 RESID 86 (L): H 8.210 8.210 8.573 -0.363 RESID 87 (D): N 117.260 117.260 117.866 -0.606 RESID 87 (D): HA 4.535 4.535 4.406 0.129 RESID 87 (D): C 178.351 178.351 178.351 0.000 RESID 87 (D): CA 56.010 56.010 57.408 -1.398 RESID 87 (D): CB 41.400 41.400 41.163 0.238 RESID 87 (D): H 8.290 8.290 8.295 -0.005 RESID 88 (R): N 120.750 120.750 119.671 1.079 RESID 88 (R): HA 4.015 4.015 4.063 -0.048 RESID 88 (R): C 177.300 177.300 177.150 0.150 RESID 88 (R): CA 58.340 58.340 58.202 0.138 RESID 88 (R): CB 30.460 30.460 29.935 0.525 RESID 88 (R): H 8.040 8.040 8.055 -0.015 RESID 89 (H): N 115.580 115.580 115.210 0.370 RESID 89 (H): HA 5.026 5.026 4.791 0.235 RESID 89 (H): C 175.670 175.670 175.478 0.192 RESID 89 (H): CA 55.300 55.300 55.595 -0.295 RESID 89 (H): CB 29.890 29.890 30.011 -0.121 RESID 89 (H): H 7.900 7.900 8.311 -0.411 RESID 90 (G): N 108.320 108.320 109.055 -0.735 RESID 90 (G): C 175.880 175.880 175.660 0.220 RESID 90 (G): CA 48.310 48.310 47.337 0.974 RESID 90 (G): H 7.790 7.790 7.815 -0.025 RESID 91 (E): N 120.490 120.490 120.561 -0.071 RESID 91 (E): HA 4.043 4.043 4.025 0.018 RESID 91 (E): C 178.410 178.410 178.752 -0.342 RESID 91 (E): CA 59.200 59.200 59.417 -0.217 RESID 91 (E): CB 29.240 29.240 28.818 0.422 RESID 91 (E): H 8.580 8.580 8.405 0.175 RESID 92 (L): N 121.740 121.740 120.703 1.037 RESID 92 (L): HA 4.048 4.048 4.035 0.013 RESID 92 (L): C 178.630 178.630 178.301 0.329 RESID 92 (L): CA 57.690 57.690 57.603 0.087 RESID 92 (L): CB 41.820 41.820 41.737 0.083 RESID 92 (L): H 7.690 7.690 7.726 -0.036 RESID 93 (L): N 117.310 117.310 118.745 -1.435 RESID 93 (L): HA 3.881 3.881 3.827 0.054 RESID 93 (L): C 174.967 174.967 179.186 -4.219 RESID 93 (L): CA 57.940 57.940 58.307 -0.367 RESID 93 (L): CB 40.640 40.640 41.198 -0.558 RESID 93 (L): H 8.160 8.160 8.369 -0.209 RESID 94 (R): N 117.940 117.940 117.152 0.788 RESID 94 (R): HA 4.120 4.120 4.155 -0.035 RESID 94 (R): C 177.870 177.870 178.069 -0.199 RESID 94 (R): CA 58.450 58.450 58.673 -0.223 RESID 94 (R): CB 30.370 30.370 30.218 0.152 RESID 94 (R): H 7.770 7.770 7.544 0.226 RESID 95 (K): N 118.380 118.380 118.725 -0.345 RESID 95 (K): HA 4.160 4.160 4.126 0.034 RESID 95 (K): C 177.730 177.730 178.250 -0.520 RESID 95 (K): CA 57.600 57.600 58.881 -1.281 RESID 95 (K): CB 32.770 32.770 32.791 -0.021 RESID 95 (K): H 7.640 7.640 7.719 -0.079 RESID 96 (I): N 120.160 120.160 117.725 2.435 RESID 96 (I): HA 3.781 3.781 3.841 -0.060 RESID 96 (I): C 175.840 175.840 176.172 -0.332 RESID 96 (I): CA 63.720 63.720 64.679 -0.959 RESID 96 (I): CB 38.670 38.670 38.734 -0.064 RESID 96 (I): H 7.980 7.980 8.231 -0.251 RESID 97 (D): N 120.510 120.510 118.745 1.765 RESID 97 (D): HA 4.380 4.380 4.246 0.134 RESID 97 (D): C 173.580 173.580 174.398 -0.818 RESID 97 (D): CA 54.300 54.300 55.042 -0.743 RESID 97 (D): CB 39.490 39.490 40.018 -0.528 RESID 97 (D): H 8.160 8.160 8.106 0.054 RESID 98 (A): N 123.800 123.800 124.199 -0.399 RESID 98 (A): HA 4.550 4.550 4.567 -0.017 RESID 98 (A): CA 49.860 49.860 50.986 -1.127 RESID 98 (A): CB 21.070 21.070 20.114 0.956 RESID 98 (A): H 7.680 7.680 8.047 -0.367 RESID 99 (P): HA 4.370 4.370 4.502 -0.132 RESID 99 (P): C 174.760 174.760 175.398 -0.638 RESID 99 (P): CA 62.950 62.950 63.285 -0.334 RESID 99 (P): CB 32.310 32.310 31.930 0.380 RESID 100 (V): N 120.490 120.490 122.485 -1.995 RESID 100 (V): HA 4.832 4.832 4.819 0.013 RESID 100 (V): C 176.650 176.650 175.659 0.991 RESID 100 (V): CA 60.450 60.450 61.740 -1.290 RESID 100 (V): CB 34.830 34.830 34.258 0.572 RESID 100 (V): H 8.270 8.270 8.315 -0.045 RESID 101 (M): N 127.420 127.420 127.275 0.145 RESID 101 (M): HA 4.705 4.705 4.845 -0.140 RESID 101 (M): C 174.490 174.490 174.902 -0.412 RESID 101 (M): CA 54.730 54.730 54.326 0.404 RESID 101 (M): CB 34.560 34.560 35.962 -1.402 RESID 101 (M): H 9.240 9.240 9.252 -0.012 RESID 102 (A): N 128.590 128.590 127.032 1.558 RESID 102 (A): HA 4.608 4.608 5.249 -0.641 RESID 102 (A): C 177.935 177.935 177.490 0.445 RESID 102 (A): CA 51.930 51.930 50.742 1.188 RESID 102 (A): CB 19.040 19.040 20.192 -1.152 RESID 102 (A): H 8.760 8.760 8.573 0.187 RESID 103 (K): N 120.200 120.200 121.821 -1.621 RESID 103 (K): HA 4.284 4.284 4.893 -0.609 RESID 103 (K): CA 54.370 54.370 54.457 -0.087 RESID 103 (K): CB 34.190 34.190 32.323 1.867 RESID 103 (K): H 7.300 7.300 7.996 -0.696 RESID 104 (P): HA 4.611 4.611 4.514 0.097 RESID 104 (P): C 174.980 174.980 175.479 -0.499 RESID 104 (P): CA 62.626 62.626 62.566 0.060 RESID 104 (P): CB 33.867 33.867 32.231 1.636 RESID 105 (A): N 125.082 125.082 124.311 0.771 RESID 105 (A): HA 4.576 4.576 4.529 0.047 RESID 105 (A): C 176.890 176.890 176.265 0.625 RESID 105 (A): CA 51.177 51.177 51.547 -0.371 RESID 105 (A): CB 21.735 21.735 21.079 0.656 RESID 105 (A): H 8.668 8.668 8.214 0.454 RESID 106 (D): N 122.306 122.306 123.708 -1.402 RESID 106 (D): HA 4.636 4.636 4.624 0.012 RESID 106 (D): C 178.383 178.383 177.851 0.532 RESID 106 (D): CA 54.312 54.312 54.500 -0.188 RESID 106 (D): CB 41.260 41.260 42.436 -1.176 RESID 106 (D): H 8.867 8.867 8.542 0.325 RESID 107 (T): N 119.540 119.540 117.722 1.818 RESID 107 (T): HA 3.573 3.573 3.937 -0.364 RESID 107 (T): C 176.393 176.393 176.236 0.157 RESID 107 (T): CA 65.940 65.940 64.817 1.123 RESID 107 (T): CB 68.191 68.191 68.864 -0.673 RESID 107 (T): H 8.658 8.658 8.401 0.257 RESID 108 (S): N 117.095 117.095 116.852 0.243 RESID 108 (S): HA 4.140 4.140 4.015 0.125 RESID 108 (S): C 176.143 176.143 175.930 0.213 RESID 108 (S): CA 61.650 61.650 61.744 -0.094 RESID 108 (S): CB 62.450 62.450 62.997 -0.547 RESID 108 (S): H 8.480 8.480 8.116 0.364 RESID 109 (D): N 122.520 122.520 122.516 0.004 RESID 109 (D): HA 4.400 4.400 4.348 0.052 RESID 109 (D): C 178.499 178.499 178.487 0.012 RESID 109 (D): CA 56.990 56.990 57.764 -0.774 RESID 109 (D): CB 40.560 40.560 40.888 -0.328 RESID 109 (D): H 7.350 7.350 7.619 -0.269 RESID 110 (V): N 120.210 120.210 120.397 -0.187 RESID 110 (V): HA 3.262 3.262 3.667 -0.405 RESID 110 (V): C 176.535 176.535 178.389 -1.854 RESID 110 (V): CA 66.090 66.090 65.689 0.401 RESID 110 (V): CB 31.400 31.400 31.460 -0.060 RESID 110 (V): H 7.440 7.440 8.043 -0.603 RESID 111 (A): N 118.790 118.790 121.778 -2.988 RESID 111 (A): HA 3.264 3.264 2.722 0.542 RESID 111 (A): C 179.030 179.030 179.112 -0.082 RESID 111 (A): CA 54.590 54.590 54.763 -0.173 RESID 111 (A): CB 16.480 16.480 17.486 -1.006 RESID 111 (A): H 7.610 7.610 7.856 -0.246 RESID 112 (K): N 115.540 115.540 118.124 -2.584 RESID 112 (K): HA 3.750 3.750 3.944 -0.194 RESID 112 (K): C 179.470 179.470 179.288 0.182 RESID 112 (K): CA 60.020 60.020 59.541 0.479 RESID 112 (K): CB 32.680 32.680 32.299 0.381 RESID 112 (K): H 7.840 7.840 8.012 -0.172 RESID 113 (R): N 118.590 118.590 117.584 1.006 RESID 113 (R): HA 4.021 4.021 4.444 -0.423 RESID 113 (R): C 179.120 179.120 178.528 0.592 RESID 113 (R): CA 58.180 58.180 57.822 0.358 RESID 113 (R): CB 29.530 29.530 29.664 -0.134 RESID 113 (R): H 7.860 7.860 8.363 -0.503 RESID 114 (A): N 120.520 120.520 121.850 -1.330 RESID 114 (A): HA 4.046 4.046 4.288 -0.242 RESID 114 (A): C 179.280 179.280 179.398 -0.118 RESID 114 (A): CA 55.070 55.070 54.745 0.325 RESID 114 (A): CB 17.920 17.920 19.188 -1.268 RESID 114 (A): H 8.190 8.190 7.502 0.688 RESID 115 (L): N 115.820 115.820 118.597 -2.777 RESID 115 (L): HA 4.225 4.225 4.232 -0.007 RESID 115 (L): C 180.490 180.490 179.304 1.186 RESID 115 (L): CA 57.600 57.600 57.060 0.540 RESID 115 (L): CB 40.590 40.590 41.886 -1.296 RESID 115 (L): H 8.320 8.320 8.591 -0.271 RESID 116 (E): N 119.789 119.789 119.182 0.607 RESID 116 (E): HA 4.109 4.109 4.064 0.045 RESID 116 (E): C 178.790 178.790 178.821 -0.031 RESID 116 (E): CA 58.625 58.625 58.855 -0.230 RESID 116 (E): CB 29.548 29.548 28.994 0.554 RESID 116 (E): H 7.904 7.904 8.279 -0.375 RESID 117 (M): N 116.426 116.426 118.303 -1.877 RESID 117 (M): HA 4.245 4.245 4.338 -0.093 RESID 117 (M): C 176.890 176.890 177.634 -0.744 RESID 117 (M): CA 57.638 57.638 58.633 -0.995 RESID 117 (M): CB 33.467 33.467 33.182 0.285 RESID 117 (M): H 7.712 7.712 7.571 0.141 RESID 118 (C): N 113.993 113.993 114.969 -0.976 RESID 118 (C): HA 4.699 4.699 4.579 0.120 RESID 118 (C): C 174.750 174.750 177.664 -2.914 RESID 118 (C): CA 58.541 58.541 59.086 -0.545 RESID 118 (C): CB 28.552 28.552 27.300 1.252 RESID 118 (C): H 7.428 7.428 7.563 -0.135 RESID 119 (G): N 109.823 109.823 108.994 0.829 RESID 119 (G): C 174.660 174.660 174.831 -0.171 RESID 119 (G): CA 45.709 45.709 46.090 -0.381 RESID 119 (G): H 8.056 8.056 8.323 -0.267 RESID 120 (G): N 108.821 108.821 109.867 -1.046 RESID 120 (G): C 173.790 173.790 173.412 0.378 RESID 120 (G): CA 45.326 45.326 44.605 0.721 RESID 120 (G): H 8.301 8.301 7.422 0.879 RESID 121 (D): N 120.383 120.383 120.303 0.080 RESID 121 (D): HA 4.591 4.591 4.645 -0.054 RESID 121 (D): C 176.160 176.160 175.700 0.460 RESID 121 (D): CA 54.313 54.313 54.367 -0.054 RESID 121 (D): CB 41.079 41.079 41.641 -0.562 RESID 121 (D): H 8.438 8.438 7.782 0.656 RESID 122 (K): N 121.450 121.450 122.472 -1.022 RESID 122 (K): HA 4.350 4.350 4.460 -0.110 RESID 122 (K): C 177.184 177.184 174.731 2.453 RESID 122 (K): CA 55.890 55.890 56.071 -0.181 RESID 122 (K): CB 33.190 33.190 34.516 -1.326 RESID 122 (K): H 8.258 8.258 8.292 -0.034 RESID 123 (E): N 123.560 123.560 122.450 1.110 RESID 123 (E): HA 4.550 4.550 4.381 0.169 RESID 123 (E): CA 54.470 54.470 55.536 -1.067 RESID 123 (E): CB 29.640 29.640 29.657 -0.017 RESID 123 (E): H 8.420 8.420 8.521 -0.101 RESID 124 (P): HA 4.384 4.384 4.342 0.042 RESID 124 (P): C 175.770 175.770 175.356 0.414 RESID 124 (P): CA 63.350 63.350 63.053 0.297 RESID 124 (P): CB 32.300 32.300 30.202 2.098 N HA C CA CB H RESID 3 (M): 1.726 -0.058 -0.662 -1.890 -0.252 -0.120 RESID 4 (G): 3.014 ----- 1.215 0.222 ----- 0.605 RESID 5 (M): 1.651 -0.398 ----- -0.064 -2.098 0.194 RESID 6 (P): ----- -0.196 -0.949 0.770 -0.340 ----- RESID 7 (K): -0.959 0.534 0.046 -0.372 1.070 0.558 RESID 8 (V): -1.518 -0.204 0.503 -0.640 1.779 -0.256 RESID 9 (L): -2.135 0.294 -0.392 0.186 1.173 -0.826 RESID 10 (V): 0.383 0.102 -1.191 -0.219 1.553 -0.289 RESID 11 (L): -0.830 0.191 -0.591 -0.429 3.244 -0.751 RESID 12 (E): 3.627 -0.324 -1.469 0.825 -0.496 -0.239 RESID 13 (D): -2.485 -0.028 -0.663 0.472 -1.690 0.079 RESID 14 (E): 5.477 0.260 ----- -0.031 -0.339 1.589 RESID 15 (P): ----- 0.090 0.534 -0.300 0.579 ----- RESID 16 (L): 0.150 0.010 0.598 0.108 -0.041 0.830 RESID 17 (I): -1.935 0.178 0.400 -1.686 -0.638 -0.652 RESID 18 (A): -0.442 -0.221 -0.560 0.449 -0.101 -0.494 RESID 19 (M): -2.548 0.117 -0.838 -0.800 0.223 -0.223 RESID 20 (N): -1.195 -0.133 1.289 -0.109 -0.672 -0.565 RESID 21 (L): 0.723 0.011 -0.955 0.030 0.731 -0.132 RESID 22 (Q): 1.294 -0.021 -0.502 1.039 -1.604 0.559 RESID 23 (Y): -1.253 -0.080 -0.165 -0.561 -0.785 -0.108 RESID 24 (A): -1.365 0.085 1.610 0.122 0.037 -0.164 RESID 25 (F): -2.192 -0.170 0.634 0.923 0.647 -0.277 RESID 26 (E): 1.349 0.048 2.103 0.860 -0.541 0.406 RESID 27 (D): 1.688 -0.009 0.065 0.285 -0.331 0.278 RESID 28 (E): -0.594 -0.044 -0.026 -0.658 0.533 -0.435 RESID 29 (G): -0.375 ----- 0.558 0.213 ----- 0.053 RESID 30 (A): 0.591 -0.035 0.721 -0.193 -0.324 0.117 RESID 31 (E): -0.188 0.043 1.044 -0.352 0.032 0.085 RESID 32 (V): -1.240 0.129 -0.229 0.023 1.263 0.458 RESID 33 (V): -0.854 -0.100 -0.643 -0.195 -0.014 -0.082 RESID 34 (V): -0.828 0.178 -0.061 0.062 0.112 0.060 RESID 35 (A): 0.429 -0.402 -1.643 0.192 0.490 0.377 RESID 36 (A): -2.966 0.074 -0.166 -0.954 2.231 -0.258 RESID 37 (T): -3.798 0.141 -0.728 -1.790 0.754 -0.135 RESID 38 (C): 0.375 -0.488 -0.852 0.338 -0.963 0.518 RESID 39 (E): -2.306 -0.101 0.355 0.757 -0.282 0.438 RESID 40 (Q): -0.092 0.054 -2.160 -0.425 0.393 -0.315 RESID 41 (A): -0.594 -0.207 -0.980 -0.053 1.496 0.581 RESID 42 (L): -1.397 0.034 0.948 0.491 -0.214 -0.013 RESID 43 (K): 0.964 0.118 -0.276 0.132 0.369 -0.346 RESID 44 (S): -0.475 -0.087 -0.566 1.644 -0.059 0.278 RESID 45 (L): -1.267 0.030 -1.214 -0.633 1.489 -0.408 RESID 46 (A): -0.085 -0.108 0.214 0.159 -0.601 -0.178 RESID 47 (D): -3.747 0.074 -1.033 -0.774 0.425 -0.856 RESID 48 (N): 0.191 0.139 ----- -0.099 2.542 -0.551 RESID 49 (P): ----- -0.086 -0.579 -0.135 -1.158 ----- RESID 50 (I): -2.305 0.013 -1.019 -2.236 2.200 -0.480 RESID 51 (D): -2.910 0.177 -0.731 0.472 1.374 0.807 RESID 52 (V): -1.034 0.103 -1.965 -0.214 -1.916 -0.001 RESID 53 (A): -2.044 0.268 -0.087 -0.193 2.810 -1.060 RESID 54 (V): 2.292 -0.180 -0.322 0.560 0.473 -0.288 RESID 55 (L): -3.709 0.371 0.496 -0.691 0.817 -0.067 RESID 56 (D): -2.272 0.512 -2.112 -2.380 2.967 -0.245 RESID 57 (V): -0.678 0.604 -1.363 0.192 0.861 -0.819 RESID 58 (N): -1.735 0.054 -1.780 0.968 1.595 0.635 RESID 59 (L): 11.517 0.180 -2.343 -2.508 -1.320 0.242 RESID 60 (G): 4.959 ----- ----- -0.601 ----- 0.208 RESID 61 (P): ----- 0.112 0.064 -0.240 -0.207 ----- RESID 62 (K): 0.877 -0.086 -0.246 -0.756 -0.151 0.490 RESID 63 (S): -4.232 0.281 -0.861 -2.150 1.541 -0.558 RESID 64 (H): 3.804 0.801 1.593 -0.296 0.914 0.011 RESID 65 (C): -11.287 -0.150 0.679 -1.056 3.671 -0.827 RESID 66 (G): 7.974 ----- ----- 2.734 ----- 3.242 RESID 67 (P): ----- -0.019 1.690 0.232 1.491 ----- RESID 68 (V): -0.384 -0.056 -1.086 -1.287 0.252 -0.451 RESID 69 (A): -0.059 -0.222 0.157 0.154 -0.055 -0.077 RESID 70 (D): -3.530 0.067 -0.130 -0.985 0.178 0.703 RESID 71 (A): 0.146 0.063 0.937 -0.048 0.323 -0.921 RESID 72 (L): 0.892 0.019 0.118 0.628 -0.984 0.244 RESID 73 (K): 0.802 0.343 1.617 -0.317 0.095 0.076 RESID 74 (Q): 1.356 -0.104 -0.411 0.898 -0.084 -0.260 RESID 75 (R): 0.227 -0.148 -0.884 0.530 1.290 -0.270 RESID 76 (A): 1.602 0.023 -0.124 0.434 -0.406 0.669 RESID 77 (I): 2.987 0.174 ----- -0.111 1.157 0.009 RESID 78 (P): ----- -0.074 -0.778 -0.057 0.663 ----- RESID 79 (F): -6.747 -0.024 -0.897 -0.035 -0.332 -0.370 RESID 80 (I): -5.594 -0.084 -0.555 -0.868 1.364 -0.249 RESID 81 (L): -2.579 0.395 -0.502 0.210 3.405 -0.220 RESID 82 (H): -0.481 0.111 -1.785 -0.954 -0.525 0.203 RESID 83 (T): -7.449 0.453 -1.406 -2.202 -1.043 -1.665 RESID 84 (G): 3.469 ----- 0.056 0.323 ----- -0.863 RESID 85 (D): 2.732 0.120 0.046 -0.013 -0.447 0.576 RESID 86 (L): -2.763 -0.496 1.266 1.339 -1.162 -0.363 RESID 87 (D): -0.606 0.129 0.000 -1.398 0.238 -0.005 RESID 88 (R): 1.079 -0.048 0.150 0.138 0.525 -0.015 RESID 89 (H): 0.370 0.235 0.192 -0.295 -0.121 -0.411 RESID 90 (G): -0.735 ----- 0.220 0.974 ----- -0.025 RESID 91 (E): -0.071 0.018 -0.342 -0.217 0.422 0.175 RESID 92 (L): 1.037 0.013 0.329 0.087 0.083 -0.036 RESID 93 (L): -1.435 0.054 -4.219 -0.367 -0.558 -0.209 RESID 94 (R): 0.788 -0.035 -0.199 -0.223 0.152 0.226 RESID 95 (K): -0.345 0.034 -0.520 -1.281 -0.021 -0.079 RESID 96 (I): 2.435 -0.060 -0.332 -0.959 -0.064 -0.251 RESID 97 (D): 1.765 0.134 -0.818 -0.743 -0.528 0.054 RESID 98 (A): -0.399 -0.017 ----- -1.127 0.956 -0.367 RESID 99 (P): ----- -0.132 -0.638 -0.334 0.380 ----- RESID 100 (V): -1.995 0.013 0.991 -1.290 0.572 -0.045 RESID 101 (M): 0.145 -0.140 -0.412 0.404 -1.402 -0.012 RESID 102 (A): 1.558 -0.641 0.445 1.188 -1.152 0.187 RESID 103 (K): -1.621 -0.609 ----- -0.087 1.867 -0.696 RESID 104 (P): ----- 0.097 -0.499 0.060 1.636 ----- RESID 105 (A): 0.771 0.047 0.625 -0.371 0.656 0.454 RESID 106 (D): -1.402 0.012 0.532 -0.188 -1.176 0.325 RESID 107 (T): 1.818 -0.364 0.157 1.123 -0.673 0.257 RESID 108 (S): 0.243 0.125 0.213 -0.094 -0.547 0.364 RESID 109 (D): 0.004 0.052 0.012 -0.774 -0.328 -0.269 RESID 110 (V): -0.187 -0.405 -1.854 0.401 -0.060 -0.603 RESID 111 (A): -2.988 0.542 -0.082 -0.173 -1.006 -0.246 RESID 112 (K): -2.584 -0.194 0.182 0.479 0.381 -0.172 RESID 113 (R): 1.006 -0.423 0.592 0.358 -0.134 -0.503 RESID 114 (A): -1.330 -0.242 -0.118 0.325 -1.268 0.688 RESID 115 (L): -2.777 -0.007 1.186 0.540 -1.296 -0.271 RESID 116 (E): 0.607 0.045 -0.031 -0.230 0.554 -0.375 RESID 117 (M): -1.877 -0.093 -0.744 -0.995 0.285 0.141 RESID 118 (C): -0.976 0.120 -2.914 -0.545 1.252 -0.135 RESID 119 (G): 0.829 ----- -0.171 -0.381 ----- -0.267 RESID 120 (G): -1.046 ----- 0.378 0.721 ----- 0.879 RESID 121 (D): 0.080 -0.054 0.460 -0.054 -0.562 0.656 RESID 122 (K): -1.022 -0.110 2.453 -0.181 -1.326 -0.034 RESID 123 (E): 1.110 0.169 ----- -1.067 -0.017 -0.101 RESID 124 (P): ----- 0.042 0.414 0.297 2.098 ----- DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 114 Average Difference: 0.336 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 131 Average Difference: -0.014 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 114 Average Difference: 0.222 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 123 Average Difference: 0.164 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 115 Average Difference: -0.265 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 114 Average Difference: 0.030 +/- 0.564 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 121.826 1.597 RESID 2 (A): HA 4.357 4.357 4.167 0.190 RESID 2 (A): C 177.811 177.811 176.861 0.950 RESID 2 (A): CA 52.652 52.652 52.441 0.211 RESID 2 (A): CB 19.488 19.488 18.635 0.853 RESID 2 (A): H 7.983 7.983 8.173 -0.190 RESID 3 (M): N 119.390 119.390 120.138 -0.748 RESID 3 (M): HA 4.482 4.482 4.596 -0.114 RESID 3 (M): C 176.569 176.569 175.881 0.688 RESID 3 (M): CA 55.570 55.570 54.829 0.741 RESID 3 (M): CB 32.900 32.900 32.227 0.673 RESID 3 (M): H 8.570 8.570 8.223 0.347 RESID 4 (G): N 110.130 110.130 112.454 -2.324 RESID 4 (G): C 173.630 173.630 175.334 -1.704 RESID 4 (G): CA 45.270 45.270 44.761 0.509 RESID 4 (G): H 8.370 8.370 8.266 0.104 RESID 5 (M): N 121.570 121.570 121.149 0.421 RESID 5 (M): HA 4.780 4.780 4.621 0.159 RESID 5 (M): CA 53.630 53.630 52.351 1.279 RESID 5 (M): CB 33.140 33.140 31.258 1.882 RESID 5 (M): H 8.210 8.210 8.014 0.196 RESID 6 (P): HA 4.505 4.505 4.457 0.048 RESID 6 (P): C 174.520 174.520 175.767 -1.247 RESID 6 (P): CA 62.980 62.980 62.542 0.438 RESID 6 (P): CB 32.400 32.400 32.189 0.211 RESID 7 (K): N 123.443 123.443 126.261 -2.818 RESID 7 (K): HA 5.000 5.000 4.706 0.294 RESID 7 (K): C 175.920 175.920 176.064 -0.144 RESID 7 (K): CA 54.911 54.911 55.176 -0.265 RESID 7 (K): CB 33.635 33.635 32.439 1.196 RESID 7 (K): H 9.675 9.675 9.285 0.390 RESID 8 (V): N 125.859 125.859 128.129 -2.270 RESID 8 (V): HA 4.723 4.723 4.891 -0.168 RESID 8 (V): C 174.630 174.630 174.010 0.620 RESID 8 (V): CA 59.726 59.726 60.907 -1.181 RESID 8 (V): CB 34.991 34.991 33.135 1.856 RESID 8 (V): H 8.851 8.851 9.082 -0.231 RESID 9 (L): N 127.114 127.114 130.321 -3.207 RESID 9 (L): HA 5.190 5.190 4.656 0.534 RESID 9 (L): C 174.090 174.090 174.544 -0.454 RESID 9 (L): CA 53.090 53.090 53.199 -0.109 RESID 9 (L): CB 45.007 45.007 43.901 1.106 RESID 9 (L): H 7.881 7.881 8.771 -0.890 RESID 10 (V): N 128.024 128.024 128.770 -0.746 RESID 10 (V): HA 4.647 4.647 4.565 0.082 RESID 10 (V): C 172.900 172.900 174.255 -1.355 RESID 10 (V): CA 61.206 61.206 62.139 -0.933 RESID 10 (V): CB 34.541 34.541 32.917 1.624 RESID 10 (V): H 8.952 8.952 9.091 -0.139 RESID 11 (L): N 128.979 128.979 130.039 -1.060 RESID 11 (L): HA 5.504 5.504 5.537 -0.033 RESID 11 (L): C 174.450 174.450 175.556 -1.106 RESID 11 (L): CA 52.328 52.328 53.250 -0.922 RESID 11 (L): CB 45.000 45.000 42.077 2.923 RESID 11 (L): H 8.433 8.433 9.198 -0.765 RESID 12 (E): N 128.158 128.158 125.477 2.681 RESID 12 (E): HA 4.294 4.294 4.643 -0.349 RESID 12 (E): C 173.120 173.120 174.157 -1.037 RESID 12 (E): CA 56.964 56.964 55.745 1.219 RESID 12 (E): CB 32.201 32.201 33.455 -1.254 RESID 12 (E): H 8.532 8.532 8.930 -0.398 RESID 13 (D): N 123.077 123.077 120.039 3.038 RESID 13 (D): HA 4.659 4.659 4.694 -0.035 RESID 13 (D): C 176.090 176.090 175.933 0.157 RESID 13 (D): CA 55.140 55.140 54.493 0.647 RESID 13 (D): CB 40.524 40.524 42.007 -1.483 RESID 13 (D): H 8.803 8.803 8.505 0.298 RESID 14 (E): N 126.685 126.685 120.885 5.800 RESID 14 (E): HA 4.809 4.809 4.777 0.032 RESID 14 (E): CA 54.574 54.574 53.630 0.944 RESID 14 (E): CB 29.310 29.310 30.610 -1.300 RESID 14 (E): H 10.077 10.077 8.319 1.758 RESID 15 (P): HA 4.273 4.273 4.356 -0.083 RESID 15 (P): C 179.110 179.110 178.041 1.069 RESID 15 (P): CA 65.472 65.472 65.589 -0.117 RESID 15 (P): CB 32.462 32.462 31.857 0.605 RESID 16 (L): N 118.358 118.358 118.320 0.038 RESID 16 (L): HA 4.131 4.131 4.121 0.010 RESID 16 (L): C 179.260 179.260 178.579 0.681 RESID 16 (L): CA 58.306 58.306 57.803 0.502 RESID 16 (L): CB 41.731 41.731 41.867 -0.136 RESID 16 (L): H 8.851 8.851 7.871 0.980 RESID 17 (I): N 117.680 117.680 119.331 -1.651 RESID 17 (I): HA 3.832 3.832 3.579 0.253 RESID 17 (I): C 178.230 178.230 177.852 0.378 RESID 17 (I): CA 63.344 63.344 64.953 -1.609 RESID 17 (I): CB 36.564 36.564 37.495 -0.931 RESID 17 (I): H 6.886 6.886 7.416 -0.530 RESID 18 (A): N 122.321 122.321 123.062 -0.741 RESID 18 (A): HA 3.720 3.720 3.916 -0.196 RESID 18 (A): C 178.900 178.900 179.301 -0.401 RESID 18 (A): CA 55.890 55.890 55.531 0.359 RESID 18 (A): CB 18.165 18.165 18.218 -0.053 RESID 18 (A): H 7.988 7.988 8.568 -0.580 RESID 19 (M): N 115.807 115.807 119.086 -3.279 RESID 19 (M): HA 3.999 3.999 4.010 -0.011 RESID 19 (M): C 177.180 177.180 178.329 -1.149 RESID 19 (M): CA 58.144 58.144 59.499 -1.355 RESID 19 (M): CB 32.852 32.852 32.757 0.096 RESID 19 (M): H 8.204 8.204 8.507 -0.303 RESID 20 (N): N 117.843 117.843 118.647 -0.804 RESID 20 (N): HA 4.545 4.545 4.642 -0.097 RESID 20 (N): C 179.590 179.590 178.331 1.259 RESID 20 (N): CA 56.222 56.222 56.662 -0.440 RESID 20 (N): CB 38.005 38.005 39.002 -0.997 RESID 20 (N): H 7.839 7.839 8.030 -0.191 RESID 21 (L): N 121.749 121.749 121.899 -0.150 RESID 21 (L): HA 4.055 4.055 4.081 -0.026 RESID 21 (L): C 177.750 177.750 178.811 -1.061 RESID 21 (L): CA 58.268 58.268 58.472 -0.204 RESID 21 (L): CB 42.605 42.605 42.048 0.557 RESID 21 (L): H 8.601 8.601 8.854 -0.253 RESID 22 (Q): N 120.991 120.991 119.668 1.323 RESID 22 (Q): HA 3.935 3.935 3.963 -0.028 RESID 22 (Q): C 178.070 178.070 178.625 -0.555 RESID 22 (Q): CA 60.463 60.463 59.539 0.923 RESID 22 (Q): CB 26.902 26.902 28.659 -1.757 RESID 22 (Q): H 8.749 8.749 8.737 0.012 RESID 23 (Y): N 117.446 117.446 118.095 -0.649 RESID 23 (Y): HA 4.517 4.517 4.375 0.142 RESID 23 (Y): C 178.210 178.210 178.247 -0.037 RESID 23 (Y): CA 59.425 59.425 60.986 -1.560 RESID 23 (Y): CB 36.975 36.975 38.019 -1.044 RESID 23 (Y): H 8.450 8.450 8.455 -0.005 RESID 24 (A): N 121.627 121.627 123.438 -1.811 RESID 24 (A): HA 4.100 4.100 4.016 0.084 RESID 24 (A): C 180.910 180.910 179.139 1.771 RESID 24 (A): CA 55.060 55.060 54.947 0.113 RESID 24 (A): CB 18.070 18.070 18.033 0.037 RESID 24 (A): H 7.765 7.765 7.991 -0.226 RESID 25 (F): N 115.589 115.589 117.787 -2.198 RESID 25 (F): HA 3.940 3.940 4.099 -0.159 RESID 25 (F): C 179.090 179.090 178.316 0.774 RESID 25 (F): CA 63.453 63.453 62.712 0.741 RESID 25 (F): CB 39.484 39.484 38.893 0.591 RESID 25 (F): H 8.348 8.348 8.700 -0.352 RESID 26 (E): N 121.198 121.198 118.563 2.635 RESID 26 (E): HA 4.429 4.429 4.295 0.134 RESID 26 (E): C 181.680 181.680 178.701 2.979 RESID 26 (E): CA 59.737 59.737 58.644 1.093 RESID 26 (E): CB 28.925 28.925 29.417 -0.492 RESID 26 (E): H 8.822 8.822 8.352 0.470 RESID 27 (D): N 121.846 121.846 118.938 2.908 RESID 27 (D): HA 4.468 4.468 4.510 -0.042 RESID 27 (D): C 177.880 177.880 178.029 -0.149 RESID 27 (D): CA 56.996 56.996 56.540 0.456 RESID 27 (D): CB 40.640 40.640 41.080 -0.440 RESID 27 (D): H 8.424 8.424 7.822 0.602 RESID 28 (E): N 115.759 115.759 117.694 -1.935 RESID 28 (E): HA 4.331 4.331 4.307 0.024 RESID 28 (E): C 176.460 176.460 177.200 -0.740 RESID 28 (E): CA 55.395 55.395 56.589 -1.194 RESID 28 (E): CB 30.264 30.264 30.279 -0.015 RESID 28 (E): H 7.170 7.170 7.693 -0.523 RESID 29 (G): N 106.899 106.899 107.885 -0.986 RESID 29 (G): C 173.160 173.160 172.788 0.372 RESID 29 (G): CA 45.589 45.589 45.120 0.469 RESID 29 (G): H 7.889 7.889 7.882 0.007 RESID 30 (A): N 121.007 121.007 122.092 -1.085 RESID 30 (A): HA 4.680 4.680 5.081 -0.401 RESID 30 (A): C 175.880 175.880 175.002 0.878 RESID 30 (A): CA 50.666 50.666 51.152 -0.486 RESID 30 (A): CB 21.882 21.882 22.149 -0.267 RESID 30 (A): H 7.743 7.743 7.618 0.125 RESID 31 (E): N 120.065 120.065 119.366 0.699 RESID 31 (E): HA 4.664 4.664 4.829 -0.165 RESID 31 (E): C 175.430 175.430 174.655 0.775 RESID 31 (E): CA 55.136 55.136 54.570 0.566 RESID 31 (E): CB 32.126 32.126 32.609 -0.483 RESID 31 (E): H 8.595 8.595 8.410 0.185 RESID 32 (V): N 123.414 123.414 125.797 -2.383 RESID 32 (V): HA 4.787 4.787 4.879 -0.092 RESID 32 (V): C 175.290 175.290 175.368 -0.078 RESID 32 (V): CA 60.802 60.802 60.331 0.471 RESID 32 (V): CB 34.991 34.991 33.591 1.400 RESID 32 (V): H 8.872 8.872 8.442 0.430 RESID 33 (V): N 128.158 128.158 127.538 0.620 RESID 33 (V): HA 4.226 4.226 4.340 -0.114 RESID 33 (V): C 173.830 173.830 174.605 -0.775 RESID 33 (V): CA 60.990 60.990 60.306 0.684 RESID 33 (V): CB 33.736 33.736 33.849 -0.113 RESID 33 (V): H 9.042 9.042 9.098 -0.056 RESID 34 (V): N 126.239 126.239 125.647 0.592 RESID 34 (V): HA 4.751 4.751 4.480 0.271 RESID 34 (V): C 175.100 175.100 174.749 0.351 RESID 34 (V): CA 61.389 61.389 61.282 0.107 RESID 34 (V): CB 33.193 33.193 33.323 -0.130 RESID 34 (V): H 8.522 8.522 8.512 0.010 RESID 35 (A): N 129.955 129.955 129.171 0.784 RESID 35 (A): HA 4.682 4.682 5.023 -0.341 RESID 35 (A): C 174.380 174.380 175.850 -1.470 RESID 35 (A): CA 50.154 50.154 50.902 -0.748 RESID 35 (A): CB 22.922 22.922 22.589 0.333 RESID 35 (A): H 9.388 9.388 8.862 0.526 RESID 36 (A): N 121.011 121.011 123.909 -2.898 RESID 36 (A): HA 4.632 4.632 5.036 -0.404 RESID 36 (A): C 176.490 176.490 177.033 -0.543 RESID 36 (A): CA 51.778 51.778 52.436 -0.658 RESID 36 (A): CB 21.506 21.506 19.941 1.565 RESID 36 (A): H 8.539 8.539 8.546 -0.007 RESID 37 (T): N 102.880 102.880 107.766 -4.886 RESID 37 (T): HA 4.620 4.620 4.508 0.112 RESID 37 (T): C 174.710 174.710 175.585 -0.875 RESID 37 (T): CA 57.520 57.520 59.252 -1.732 RESID 37 (T): CB 72.972 72.972 72.260 0.712 RESID 37 (T): H 7.019 7.019 7.442 -0.423 RESID 38 (C): N 120.553 120.553 121.663 -1.110 RESID 38 (C): HA 3.677 3.677 4.049 -0.372 RESID 38 (C): C 176.020 176.020 176.712 -0.692 RESID 38 (C): CA 63.179 63.179 63.232 -0.053 RESID 38 (C): CB 26.317 26.317 27.291 -0.974 RESID 38 (C): H 9.398 9.398 8.973 0.425 RESID 39 (E): N 118.521 118.521 120.487 -1.966 RESID 39 (E): HA 3.829 3.829 3.919 -0.090 RESID 39 (E): C 179.470 179.470 179.123 0.347 RESID 39 (E): CA 60.594 60.594 59.841 0.753 RESID 39 (E): CB 28.963 28.963 29.211 -0.248 RESID 39 (E): H 8.960 8.960 8.606 0.354 RESID 40 (Q): N 118.602 118.602 118.721 -0.119 RESID 40 (Q): HA 4.021 4.021 3.982 0.039 RESID 40 (Q): C 176.211 176.211 178.466 -2.255 RESID 40 (Q): CA 58.306 58.306 58.648 -0.342 RESID 40 (Q): CB 28.925 28.925 28.593 0.332 RESID 40 (Q): H 7.855 7.855 8.027 -0.172 RESID 41 (A): N 122.395 122.395 123.067 -0.672 RESID 41 (A): HA 3.735 3.735 3.967 -0.232 RESID 41 (A): C 178.440 178.440 179.462 -1.022 RESID 41 (A): CA 55.178 55.178 55.267 -0.089 RESID 41 (A): CB 19.872 19.872 18.442 1.430 RESID 41 (A): H 8.009 8.009 7.733 0.276 RESID 42 (L): N 116.832 116.832 118.404 -1.572 RESID 42 (L): HA 3.875 3.875 3.849 0.026 RESID 42 (L): C 180.080 180.080 179.164 0.916 RESID 42 (L): CA 58.011 58.011 57.555 0.456 RESID 42 (L): CB 40.961 40.961 41.300 -0.339 RESID 42 (L): H 8.497 8.497 8.542 -0.045 RESID 43 (K): N 121.087 121.087 120.224 0.863 RESID 43 (K): HA 4.065 4.065 3.909 0.156 RESID 43 (K): C 178.500 178.500 178.739 -0.239 RESID 43 (K): CA 59.256 59.256 59.873 -0.617 RESID 43 (K): CB 32.295 32.295 32.279 0.016 RESID 43 (K): H 7.593 7.593 8.141 -0.548 RESID 44 (S): N 115.150 115.150 115.654 -0.504 RESID 44 (S): HA 4.130 4.130 4.223 -0.093 RESID 44 (S): C 176.430 176.430 176.796 -0.366 RESID 44 (S): CA 62.900 62.900 61.592 1.308 RESID 44 (S): CB 62.900 62.900 62.917 -0.017 RESID 44 (S): H 8.100 8.100 7.919 0.181 RESID 45 (L): N 120.050 120.050 122.125 -2.075 RESID 45 (L): HA 4.121 4.121 4.000 0.121 RESID 45 (L): C 177.260 177.260 178.365 -1.105 RESID 45 (L): CA 56.770 56.770 57.632 -0.862 RESID 45 (L): CB 42.389 42.389 40.923 1.466 RESID 45 (L): H 8.050 8.050 8.429 -0.379 RESID 46 (A): N 119.940 119.940 120.272 -0.332 RESID 46 (A): HA 4.093 4.093 4.104 -0.011 RESID 46 (A): C 179.310 179.310 179.147 0.163 RESID 46 (A): CA 54.126 54.126 54.402 -0.276 RESID 46 (A): CB 18.412 18.412 18.737 -0.325 RESID 46 (A): H 7.360 7.360 7.534 -0.174 RESID 47 (D): N 115.277 115.277 118.709 -3.432 RESID 47 (D): HA 4.610 4.610 4.499 0.111 RESID 47 (D): C 175.930 175.930 176.804 -0.874 RESID 47 (D): CA 55.087 55.087 55.485 -0.398 RESID 47 (D): CB 42.364 42.364 41.532 0.832 RESID 47 (D): H 7.583 7.583 8.397 -0.814 RESID 48 (N): N 116.977 116.977 116.448 0.529 RESID 48 (N): HA 5.219 5.219 5.085 0.134 RESID 48 (N): CA 51.096 51.096 50.869 0.227 RESID 48 (N): CB 42.381 42.381 40.319 2.062 RESID 48 (N): H 7.727 7.727 8.191 -0.464 RESID 49 (P): HA 4.551 4.551 4.614 -0.063 RESID 49 (P): C 174.890 174.890 175.477 -0.587 RESID 49 (P): CA 62.093 62.093 62.146 -0.053 RESID 49 (P): CB 29.940 29.940 31.173 -1.233 RESID 50 (I): N 122.280 122.280 123.999 -1.719 RESID 50 (I): HA 3.908 3.908 3.895 0.013 RESID 50 (I): C 174.840 174.840 175.999 -1.159 RESID 50 (I): CA 58.580 58.580 60.910 -2.330 RESID 50 (I): CB 38.850 38.850 36.834 2.016 RESID 50 (I): H 7.420 7.420 7.950 -0.530 RESID 51 (D): N 123.770 123.770 126.630 -2.860 RESID 51 (D): HA 4.749 4.749 4.598 0.151 RESID 51 (D): C 175.114 175.114 175.663 -0.549 RESID 51 (D): CA 56.930 56.930 56.048 0.882 RESID 51 (D): CB 44.360 44.360 43.291 1.069 RESID 51 (D): H 9.310 9.310 8.756 0.554 RESID 52 (V): N 114.454 114.454 116.678 -2.224 RESID 52 (V): HA 4.874 4.874 5.008 -0.134 RESID 52 (V): C 171.129 171.129 173.106 -1.977 RESID 52 (V): CA 59.850 59.850 60.451 -0.601 RESID 52 (V): CB 32.980 32.980 35.651 -2.671 RESID 52 (V): H 7.580 7.580 7.559 0.021 RESID 53 (A): N 124.620 124.620 126.142 -1.522 RESID 53 (A): HA 5.665 5.665 5.261 0.404 RESID 53 (A): C 175.100 175.100 175.062 0.038 RESID 53 (A): CA 49.810 49.810 50.361 -0.551 RESID 53 (A): CB 25.750 25.750 22.866 2.884 RESID 53 (A): H 7.780 7.780 8.461 -0.681 RESID 54 (V): N 118.950 118.950 117.484 1.466 RESID 54 (V): HA 4.647 4.647 5.185 -0.538 RESID 54 (V): C 174.020 174.020 174.194 -0.174 RESID 54 (V): CA 61.580 61.580 60.178 1.402 RESID 54 (V): CB 34.320 34.320 33.464 0.856 RESID 54 (V): H 8.730 8.730 8.968 -0.238 RESID 55 (L): N 124.820 124.820 128.874 -4.054 RESID 55 (L): HA 4.953 4.953 4.672 0.281 RESID 55 (L): C 176.110 176.110 175.674 0.436 RESID 55 (L): CA 53.540 53.540 53.906 -0.365 RESID 55 (L): CB 42.690 42.690 42.632 0.058 RESID 55 (L): H 9.240 9.240 9.358 -0.118 RESID 56 (D): N 124.220 124.220 127.240 -3.020 RESID 56 (D): HA 5.629 5.629 5.112 0.517 RESID 56 (D): C 174.460 174.460 177.135 -2.675 RESID 56 (D): CA 52.930 52.930 54.618 -1.688 RESID 56 (D): CB 43.400 43.400 40.636 2.764 RESID 56 (D): H 8.360 8.360 8.771 -0.411 RESID 57 (V): N 119.581 119.581 121.605 -2.024 RESID 57 (V): HA 4.239 4.239 3.775 0.464 RESID 57 (V): C 175.480 175.480 176.767 -1.287 RESID 57 (V): CA 64.564 64.564 64.604 -0.040 RESID 57 (V): CB 32.520 32.520 31.442 1.078 RESID 57 (V): H 7.022 7.022 7.770 -0.748 RESID 58 (N): N 114.490 114.490 115.310 -0.820 RESID 58 (N): HA 4.693 4.693 4.693 -0.000 RESID 58 (N): C 173.400 173.400 175.398 -1.998 RESID 58 (N): CA 53.570 53.570 52.356 1.214 RESID 58 (N): CB 38.820 38.820 36.996 1.824 RESID 58 (N): H 8.600 8.600 8.303 0.297 RESID 59 (L): N 130.670 130.670 118.378 12.292 RESID 59 (L): HA 4.647 4.647 4.129 0.518 RESID 59 (L): C 175.340 175.340 177.438 -2.098 RESID 59 (L): CA 53.550 53.550 56.137 -2.587 RESID 59 (L): CB 41.430 41.430 42.114 -0.684 RESID 59 (L): H 8.260 8.260 8.127 0.133 RESID 60 (G): N 109.030 109.030 103.502 5.528 RESID 60 (G): CA 44.610 44.610 45.280 -0.670 RESID 60 (G): H 7.860 7.860 7.644 0.216 RESID 61 (P): HA 4.385 4.385 4.294 0.091 RESID 61 (P): C 177.960 177.960 177.332 0.628 RESID 61 (P): CA 64.888 64.888 64.753 0.135 RESID 61 (P): CB 32.070 32.070 32.341 -0.271 RESID 62 (K): N 115.984 115.984 114.115 1.869 RESID 62 (K): HA 4.524 4.524 4.491 0.033 RESID 62 (K): C 175.810 175.810 176.009 -0.199 RESID 62 (K): CA 55.444 55.444 56.267 -0.824 RESID 62 (K): CB 33.216 33.216 33.521 -0.305 RESID 62 (K): H 8.625 8.625 7.980 0.645 RESID 63 (S): N 113.432 113.432 116.722 -3.290 RESID 63 (S): HA 4.609 4.609 4.331 0.278 RESID 63 (S): C 172.560 172.560 173.144 -0.584 RESID 63 (S): CA 57.715 57.715 59.944 -2.229 RESID 63 (S): CB 64.866 64.866 63.384 1.482 RESID 63 (S): H 7.389 7.389 8.046 -0.657 RESID 64 (H): N 122.580 122.580 117.832 4.748 RESID 64 (H): HA 5.833 5.833 4.951 0.882 RESID 64 (H): C 176.210 176.210 174.940 1.270 RESID 64 (H): CA 54.006 54.006 53.978 0.028 RESID 64 (H): CB 34.092 34.092 32.907 1.185 RESID 64 (H): H 7.762 7.762 7.577 0.185 RESID 65 (C): N 111.478 111.478 120.993 -9.515 RESID 65 (C): HA 4.342 4.342 4.527 -0.185 RESID 65 (C): C 175.881 175.881 175.044 0.837 RESID 65 (C): CA 57.980 57.980 58.186 -0.206 RESID 65 (C): CB 29.790 29.790 26.395 3.395 RESID 65 (C): H 7.946 7.946 8.443 -0.497 RESID 66 (G): N 120.340 120.340 113.014 7.326 RESID 66 (G): CA 48.880 48.880 46.063 2.817 RESID 66 (G): H 11.290 11.290 8.027 3.263 RESID 67 (P): HA 4.386 4.386 4.256 0.130 RESID 67 (P): C 179.860 179.860 178.126 1.734 RESID 67 (P): CA 65.388 65.388 65.482 -0.094 RESID 67 (P): CB 32.970 32.970 31.475 1.495 RESID 68 (V): N 116.564 116.564 116.980 -0.416 RESID 68 (V): HA 3.494 3.494 3.596 -0.102 RESID 68 (V): C 176.350 176.350 177.403 -1.053 RESID 68 (V): CA 64.839 64.839 66.163 -1.324 RESID 68 (V): CB 31.396 31.396 31.172 0.223 RESID 68 (V): H 7.471 7.471 7.888 -0.417 RESID 69 (A): N 122.825 122.825 123.116 -0.291 RESID 69 (A): HA 3.085 3.085 3.387 -0.302 RESID 69 (A): C 179.280 179.280 179.233 0.047 RESID 69 (A): CA 55.209 55.209 55.203 0.006 RESID 69 (A): CB 18.141 18.141 18.111 0.030 RESID 69 (A): H 7.880 7.880 7.751 0.129 RESID 70 (D): N 116.269 116.269 119.014 -2.745 RESID 70 (D): HA 4.314 4.314 4.308 0.006 RESID 70 (D): C 178.300 178.300 178.433 -0.133 RESID 70 (D): CA 57.530 57.530 57.944 -0.414 RESID 70 (D): CB 40.582 40.582 40.624 -0.042 RESID 70 (D): H 8.316 8.316 8.223 0.094 RESID 71 (A): N 122.771 122.771 123.057 -0.286 RESID 71 (A): HA 4.045 4.045 4.014 0.031 RESID 71 (A): C 180.700 180.700 179.747 0.953 RESID 71 (A): CA 55.062 55.062 55.069 -0.007 RESID 71 (A): CB 18.675 18.675 18.266 0.409 RESID 71 (A): H 7.156 7.156 7.764 -0.608 RESID 72 (L): N 119.021 119.021 117.897 1.124 RESID 72 (L): HA 3.824 3.824 3.749 0.075 RESID 72 (L): C 179.560 179.560 179.231 0.329 RESID 72 (L): CA 58.351 58.351 57.529 0.822 RESID 72 (L): CB 40.437 40.437 41.055 -0.618 RESID 72 (L): H 8.250 8.250 8.119 0.131 RESID 73 (K): N 120.087 120.087 119.161 0.926 RESID 73 (K): HA 4.431 4.431 4.138 0.293 RESID 73 (K): C 181.310 181.310 180.147 1.163 RESID 73 (K): CA 59.307 59.307 59.192 0.115 RESID 73 (K): CB 32.404 32.404 31.753 0.651 RESID 73 (K): H 8.383 8.383 8.249 0.134 RESID 74 (Q): N 118.982 118.982 119.016 -0.034 RESID 74 (Q): HA 4.074 4.074 4.133 -0.059 RESID 74 (Q): C 177.620 177.620 178.007 -0.387 RESID 74 (Q): CA 58.834 58.834 58.332 0.502 RESID 74 (Q): CB 28.505 28.505 28.594 -0.089 RESID 74 (Q): H 8.015 8.015 8.077 -0.062 RESID 75 (R): N 116.770 116.770 116.215 0.555 RESID 75 (R): HA 4.272 4.272 4.398 -0.126 RESID 75 (R): C 174.310 174.310 175.209 -0.899 RESID 75 (R): CA 55.950 55.950 55.460 0.490 RESID 75 (R): CB 31.780 31.780 30.455 1.325 RESID 75 (R): H 7.240 7.240 7.612 -0.372 RESID 76 (A): N 122.020 122.020 120.662 1.358 RESID 76 (A): HA 4.050 4.050 4.072 -0.022 RESID 76 (A): C 176.240 176.240 177.394 -1.154 RESID 76 (A): CA 53.170 53.170 52.911 0.259 RESID 76 (A): CB 16.650 16.650 17.259 -0.609 RESID 76 (A): H 8.065 8.065 7.451 0.614 RESID 77 (I): N 122.300 122.300 119.926 2.374 RESID 77 (I): HA 4.502 4.502 4.245 0.257 RESID 77 (I): CA 58.610 58.610 59.012 -0.402 RESID 77 (I): CB 40.000 40.000 38.960 1.040 RESID 77 (I): H 8.080 8.080 8.108 -0.028 RESID 78 (P): HA 4.454 4.454 4.592 -0.138 RESID 78 (P): C 174.680 174.680 175.440 -0.760 RESID 78 (P): CA 62.622 62.622 62.823 -0.201 RESID 78 (P): CB 32.772 32.772 32.138 0.634 RESID 79 (F): N 109.800 109.800 116.622 -6.822 RESID 79 (F): HA 5.656 5.656 5.459 0.197 RESID 79 (F): C 172.780 172.780 173.451 -0.671 RESID 79 (F): CA 55.612 55.612 55.917 -0.305 RESID 79 (F): CB 42.181 42.181 42.206 -0.025 RESID 79 (F): H 7.463 7.463 7.998 -0.535 RESID 80 (I): N 114.746 114.746 120.331 -5.585 RESID 80 (I): HA 4.545 4.545 4.569 -0.024 RESID 80 (I): C 174.750 174.750 175.089 -0.339 RESID 80 (I): CA 58.914 58.914 59.690 -0.776 RESID 80 (I): CB 43.079 43.079 42.302 0.777 RESID 80 (I): H 8.024 8.024 8.728 -0.704 RESID 81 (L): N 124.450 124.450 126.628 -2.178 RESID 81 (L): HA 5.470 5.470 4.943 0.527 RESID 81 (L): C 175.620 175.620 176.023 -0.403 RESID 81 (L): CA 53.345 53.345 53.265 0.080 RESID 81 (L): CB 43.304 43.304 39.914 3.390 RESID 81 (L): H 8.935 8.935 8.953 -0.018 RESID 82 (H): N 126.167 126.167 127.077 -0.910 RESID 82 (H): HA 5.880 5.880 5.440 0.440 RESID 82 (H): C 172.730 172.730 174.440 -1.710 RESID 82 (H): CA 52.947 52.947 54.197 -1.250 RESID 82 (H): CB 31.171 31.171 30.839 0.332 RESID 82 (H): H 8.828 8.828 8.617 0.211 RESID 83 (T): N 114.001 114.001 122.111 -8.110 RESID 83 (T): HA 5.305 5.305 4.806 0.499 RESID 83 (T): C 172.800 172.800 173.147 -0.347 RESID 83 (T): CA 58.807 58.807 61.197 -2.390 RESID 83 (T): CB 69.366 69.366 71.220 -1.854 RESID 83 (T): H 7.252 7.252 8.185 -0.933 RESID 84 (G): N 115.666 115.666 111.527 4.139 RESID 84 (G): C 173.764 173.764 173.791 -0.027 RESID 84 (G): CA 45.284 45.284 44.367 0.917 RESID 84 (G): H 8.483 8.483 9.279 -0.796 RESID 85 (D): N 123.490 123.490 119.802 3.688 RESID 85 (D): HA 4.982 4.982 4.854 0.128 RESID 85 (D): C 175.829 175.829 175.406 0.423 RESID 85 (D): CA 53.420 53.420 53.817 -0.397 RESID 85 (D): CB 41.560 41.560 42.730 -1.169 RESID 85 (D): H 8.510 8.510 7.953 0.557 RESID 86 (L): N 122.010 122.010 125.453 -3.443 RESID 86 (L): HA 3.997 3.997 4.761 -0.764 RESID 86 (L): C 178.242 178.242 176.720 1.522 RESID 86 (L): CA 57.410 57.410 54.636 2.774 RESID 86 (L): CB 42.000 42.000 42.020 -0.020 RESID 86 (L): H 8.210 8.210 8.703 -0.492 RESID 87 (D): N 117.260 117.260 121.473 -4.213 RESID 87 (D): HA 4.535 4.535 4.588 -0.053 RESID 87 (D): C 178.351 178.351 178.663 -0.312 RESID 87 (D): CA 56.010 56.010 57.288 -1.278 RESID 87 (D): CB 41.400 41.400 41.209 0.191 RESID 87 (D): H 8.290 8.290 7.986 0.304 RESID 88 (R): N 120.750 120.750 118.767 1.983 RESID 88 (R): HA 4.015 4.015 4.146 -0.131 RESID 88 (R): C 177.300 177.300 176.752 0.548 RESID 88 (R): CA 58.340 58.340 56.808 1.532 RESID 88 (R): CB 30.460 30.460 30.204 0.256 RESID 88 (R): H 8.040 8.040 8.218 -0.178 RESID 89 (H): N 115.580 115.580 113.963 1.617 RESID 89 (H): HA 5.026 5.026 4.777 0.249 RESID 89 (H): C 175.670 175.670 175.222 0.448 RESID 89 (H): CA 55.300 55.300 55.237 0.063 RESID 89 (H): CB 29.890 29.890 30.218 -0.328 RESID 89 (H): H 7.900 7.900 7.862 0.038 RESID 90 (G): N 108.320 108.320 108.719 -0.399 RESID 90 (G): C 175.880 175.880 175.148 0.732 RESID 90 (G): CA 48.310 48.310 46.840 1.470 RESID 90 (G): H 7.790 7.790 7.576 0.214 RESID 91 (E): N 120.490 120.490 120.058 0.432 RESID 91 (E): HA 4.043 4.043 4.033 0.010 RESID 91 (E): C 178.410 178.410 178.615 -0.205 RESID 91 (E): CA 59.200 59.200 58.122 1.078 RESID 91 (E): CB 29.240 29.240 29.250 -0.010 RESID 91 (E): H 8.580 8.580 8.437 0.143 RESID 92 (L): N 121.740 121.740 120.900 0.840 RESID 92 (L): HA 4.048 4.048 4.050 -0.002 RESID 92 (L): C 178.630 178.630 177.995 0.635 RESID 92 (L): CA 57.690 57.690 57.866 -0.176 RESID 92 (L): CB 41.820 41.820 41.957 -0.137 RESID 92 (L): H 7.690 7.690 7.538 0.152 RESID 93 (L): N 117.310 117.310 117.230 0.080 RESID 93 (L): HA 3.881 3.881 3.967 -0.086 RESID 93 (L): C 174.967 174.967 178.962 -3.995 RESID 93 (L): CA 57.940 57.940 57.387 0.553 RESID 93 (L): CB 40.640 40.640 40.353 0.286 RESID 93 (L): H 8.160 8.160 7.514 0.646 RESID 94 (R): N 117.940 117.940 117.412 0.528 RESID 94 (R): HA 4.120 4.120 4.057 0.063 RESID 94 (R): C 177.870 177.870 177.531 0.339 RESID 94 (R): CA 58.450 58.450 58.719 -0.269 RESID 94 (R): CB 30.370 30.370 29.865 0.505 RESID 94 (R): H 7.770 7.770 7.530 0.240 RESID 95 (K): N 118.380 118.380 117.174 1.206 RESID 95 (K): HA 4.160 4.160 4.245 -0.085 RESID 95 (K): C 177.730 177.730 177.750 -0.020 RESID 95 (K): CA 57.600 57.600 58.076 -0.476 RESID 95 (K): CB 32.770 32.770 32.974 -0.204 RESID 95 (K): H 7.640 7.640 7.576 0.064 RESID 96 (I): N 120.160 120.160 118.021 2.139 RESID 96 (I): HA 3.781 3.781 4.010 -0.229 RESID 96 (I): C 175.840 175.840 175.657 0.183 RESID 96 (I): CA 63.720 63.720 63.654 0.067 RESID 96 (I): CB 38.670 38.670 39.019 -0.349 RESID 96 (I): H 7.980 7.980 7.337 0.643 RESID 97 (D): N 120.510 120.510 120.133 0.377 RESID 97 (D): HA 4.380 4.380 4.232 0.148 RESID 97 (D): C 173.580 173.580 174.032 -0.452 RESID 97 (D): CA 54.300 54.300 55.141 -0.841 RESID 97 (D): CB 39.490 39.490 40.056 -0.566 RESID 97 (D): H 8.160 8.160 8.322 -0.162 RESID 98 (A): N 123.800 123.800 123.568 0.232 RESID 98 (A): HA 4.550 4.550 4.524 0.026 RESID 98 (A): CA 49.860 49.860 50.608 -0.747 RESID 98 (A): CB 21.070 21.070 20.159 0.911 RESID 98 (A): H 7.680 7.680 7.970 -0.290 RESID 99 (P): HA 4.370 4.370 4.459 -0.089 RESID 99 (P): C 174.760 174.760 175.389 -0.629 RESID 99 (P): CA 62.950 62.950 63.438 -0.488 RESID 99 (P): CB 32.310 32.310 32.136 0.174 RESID 100 (V): N 120.490 120.490 122.619 -2.129 RESID 100 (V): HA 4.832 4.832 4.597 0.235 RESID 100 (V): C 176.650 176.650 175.484 1.166 RESID 100 (V): CA 60.450 60.450 61.488 -1.038 RESID 100 (V): CB 34.830 34.830 33.959 0.872 RESID 100 (V): H 8.270 8.270 8.278 -0.008 RESID 101 (M): N 127.420 127.420 127.337 0.083 RESID 101 (M): HA 4.705 4.705 4.730 -0.025 RESID 101 (M): C 174.490 174.490 175.062 -0.572 RESID 101 (M): CA 54.730 54.730 53.381 1.349 RESID 101 (M): CB 34.560 34.560 31.695 2.865 RESID 101 (M): H 9.240 9.240 8.816 0.424 RESID 102 (A): N 128.590 128.590 128.703 -0.113 RESID 102 (A): HA 4.608 4.608 5.189 -0.581 RESID 102 (A): C 177.935 177.935 176.929 1.006 RESID 102 (A): CA 51.930 51.930 51.303 0.627 RESID 102 (A): CB 19.040 19.040 20.351 -1.311 RESID 102 (A): H 8.760 8.760 8.380 0.380 RESID 103 (K): N 120.200 120.200 121.418 -1.218 RESID 103 (K): HA 4.284 4.284 4.874 -0.590 RESID 103 (K): CA 54.370 54.370 54.275 0.095 RESID 103 (K): CB 34.190 34.190 32.047 2.143 RESID 103 (K): H 7.300 7.300 7.916 -0.616 RESID 104 (P): HA 4.611 4.611 4.492 0.119 RESID 104 (P): C 174.980 174.980 175.526 -0.546 RESID 104 (P): CA 62.626 62.626 62.883 -0.257 RESID 104 (P): CB 33.867 33.867 32.127 1.740 RESID 105 (A): N 125.082 125.082 125.645 -0.563 RESID 105 (A): HA 4.576 4.576 4.512 0.064 RESID 105 (A): C 176.890 176.890 176.253 0.637 RESID 105 (A): CA 51.177 51.177 51.322 -0.145 RESID 105 (A): CB 21.735 21.735 21.873 -0.138 RESID 105 (A): H 8.668 8.668 8.164 0.504 RESID 106 (D): N 122.306 122.306 123.096 -0.790 RESID 106 (D): HA 4.636 4.636 4.651 -0.015 RESID 106 (D): C 178.383 178.383 177.602 0.781 RESID 106 (D): CA 54.312 54.312 53.713 0.599 RESID 106 (D): CB 41.260 41.260 42.237 -0.977 RESID 106 (D): H 8.867 8.867 8.453 0.414 RESID 107 (T): N 119.540 119.540 119.002 0.538 RESID 107 (T): HA 3.573 3.573 3.947 -0.374 RESID 107 (T): C 176.393 176.393 176.232 0.161 RESID 107 (T): CA 65.940 65.940 65.478 0.462 RESID 107 (T): CB 68.191 68.191 68.601 -0.410 RESID 107 (T): H 8.658 8.658 8.615 0.043 RESID 108 (S): N 117.095 117.095 117.688 -0.593 RESID 108 (S): HA 4.140 4.140 4.023 0.117 RESID 108 (S): C 176.143 176.143 175.842 0.301 RESID 108 (S): CA 61.650 61.650 62.049 -0.399 RESID 108 (S): CB 62.450 62.450 62.929 -0.479 RESID 108 (S): H 8.480 8.480 8.136 0.344 RESID 109 (D): N 122.520 122.520 122.944 -0.424 RESID 109 (D): HA 4.400 4.400 4.321 0.079 RESID 109 (D): C 178.499 178.499 178.433 0.066 RESID 109 (D): CA 56.990 56.990 58.283 -1.293 RESID 109 (D): CB 40.560 40.560 40.781 -0.221 RESID 109 (D): H 7.350 7.350 7.653 -0.303 RESID 110 (V): N 120.210 120.210 119.715 0.495 RESID 110 (V): HA 3.262 3.262 3.463 -0.201 RESID 110 (V): C 176.535 176.535 177.617 -1.082 RESID 110 (V): CA 66.090 66.090 66.307 -0.217 RESID 110 (V): CB 31.400 31.400 31.351 0.049 RESID 110 (V): H 7.440 7.440 8.054 -0.614 RESID 111 (A): N 118.790 118.790 121.807 -3.017 RESID 111 (A): HA 3.264 3.264 2.638 0.626 RESID 111 (A): C 179.030 179.030 179.099 -0.069 RESID 111 (A): CA 54.590 54.590 54.719 -0.129 RESID 111 (A): CB 16.480 16.480 17.390 -0.910 RESID 111 (A): H 7.610 7.610 7.762 -0.152 RESID 112 (K): N 115.540 115.540 118.628 -3.088 RESID 112 (K): HA 3.750 3.750 3.848 -0.098 RESID 112 (K): C 179.470 179.470 179.153 0.317 RESID 112 (K): CA 60.020 60.020 59.832 0.188 RESID 112 (K): CB 32.680 32.680 32.208 0.472 RESID 112 (K): H 7.840 7.840 8.112 -0.272 RESID 113 (R): N 118.590 118.590 118.304 0.286 RESID 113 (R): HA 4.021 4.021 4.020 0.001 RESID 113 (R): C 179.120 179.120 178.738 0.382 RESID 113 (R): CA 58.180 58.180 58.697 -0.517 RESID 113 (R): CB 29.530 29.530 29.564 -0.034 RESID 113 (R): H 7.860 7.860 8.199 -0.339 RESID 114 (A): N 120.520 120.520 121.959 -1.439 RESID 114 (A): HA 4.046 4.046 4.209 -0.163 RESID 114 (A): C 179.280 179.280 179.744 -0.464 RESID 114 (A): CA 55.070 55.070 54.977 0.093 RESID 114 (A): CB 17.920 17.920 18.797 -0.877 RESID 114 (A): H 8.190 8.190 7.786 0.404 RESID 115 (L): N 115.820 115.820 118.458 -2.638 RESID 115 (L): HA 4.225 4.225 4.021 0.204 RESID 115 (L): C 180.490 180.490 179.359 1.131 RESID 115 (L): CA 57.600 57.600 57.565 0.035 RESID 115 (L): CB 40.590 40.590 41.484 -0.895 RESID 115 (L): H 8.320 8.320 8.555 -0.235 RESID 116 (E): N 119.789 119.789 119.521 0.268 RESID 116 (E): HA 4.109 4.109 4.018 0.091 RESID 116 (E): C 178.790 178.790 179.275 -0.485 RESID 116 (E): CA 58.625 58.625 59.563 -0.938 RESID 116 (E): CB 29.548 29.548 29.154 0.395 RESID 116 (E): H 7.904 7.904 8.652 -0.748 RESID 117 (M): N 116.426 116.426 117.138 -0.712 RESID 117 (M): HA 4.245 4.245 4.287 -0.042 RESID 117 (M): C 176.890 176.890 178.510 -1.620 RESID 117 (M): CA 57.638 57.638 57.862 -0.224 RESID 117 (M): CB 33.467 33.467 32.536 0.931 RESID 117 (M): H 7.712 7.712 7.666 0.046 RESID 118 (C): N 113.993 113.993 118.390 -4.397 RESID 118 (C): HA 4.699 4.699 4.256 0.443 RESID 118 (C): C 174.750 174.750 176.134 -1.384 RESID 118 (C): CA 58.541 58.541 59.961 -1.420 RESID 118 (C): CB 28.552 28.552 28.681 -0.129 RESID 118 (C): H 7.428 7.428 7.725 -0.297 RESID 119 (G): N 109.823 109.823 109.367 0.456 RESID 119 (G): C 174.660 174.660 173.882 0.778 RESID 119 (G): CA 45.709 45.709 44.775 0.934 RESID 119 (G): H 8.056 8.056 7.836 0.220 RESID 120 (G): N 108.821 108.821 109.134 -0.313 RESID 120 (G): C 173.790 173.790 174.063 -0.273 RESID 120 (G): CA 45.326 45.326 43.716 1.610 RESID 120 (G): H 8.301 8.301 7.820 0.481 RESID 121 (D): N 120.383 120.383 121.588 -1.205 RESID 121 (D): HA 4.591 4.591 4.637 -0.046 RESID 121 (D): C 176.160 176.160 175.590 0.570 RESID 121 (D): CA 54.313 54.313 54.611 -0.298 RESID 121 (D): CB 41.079 41.079 40.273 0.806 RESID 121 (D): H 8.438 8.438 8.560 -0.122 RESID 122 (K): N 121.450 121.450 125.353 -3.903 RESID 122 (K): HA 4.350 4.350 4.478 -0.128 RESID 122 (K): C 177.184 177.184 175.552 1.632 RESID 122 (K): CA 55.890 55.890 55.481 0.409 RESID 122 (K): CB 33.190 33.190 32.287 0.903 RESID 122 (K): H 8.258 8.258 8.286 -0.028 RESID 123 (E): N 123.560 123.560 124.730 -1.170 RESID 123 (E): HA 4.550 4.550 4.531 0.019 RESID 123 (E): CA 54.470 54.470 54.206 0.264 RESID 123 (E): CB 29.640 29.640 29.618 0.022 RESID 123 (E): H 8.420 8.420 8.352 0.068 RESID 124 (P): HA 4.384 4.384 4.343 0.041 RESID 124 (P): C 175.770 175.770 175.770 0.000 RESID 124 (P): CA 63.350 63.350 63.161 0.189 RESID 124 (P): CB 32.300 32.300 31.376 0.924 N HA C CA CB H RESID 3 (M): -0.748 -0.114 0.688 0.741 0.673 0.347 RESID 4 (G): -2.324 ----- -1.704 0.509 ----- 0.104 RESID 5 (M): 0.421 0.159 ----- 1.279 1.882 0.196 RESID 6 (P): ----- 0.048 -1.247 0.438 0.211 ----- RESID 7 (K): -2.818 0.294 -0.144 -0.265 1.196 0.390 RESID 8 (V): -2.270 -0.168 0.620 -1.181 1.856 -0.231 RESID 9 (L): -3.207 0.534 -0.454 -0.109 1.106 -0.890 RESID 10 (V): -0.746 0.082 -1.355 -0.933 1.624 -0.139 RESID 11 (L): -1.060 -0.033 -1.106 -0.922 2.923 -0.765 RESID 12 (E): 2.681 -0.349 -1.037 1.219 -1.254 -0.398 RESID 13 (D): 3.038 -0.035 0.157 0.647 -1.483 0.298 RESID 14 (E): 5.800 0.032 ----- 0.944 -1.300 1.758 RESID 15 (P): ----- -0.083 1.069 -0.117 0.605 ----- RESID 16 (L): 0.038 0.010 0.681 0.502 -0.136 0.980 RESID 17 (I): -1.651 0.253 0.378 -1.609 -0.931 -0.530 RESID 18 (A): -0.741 -0.196 -0.401 0.359 -0.053 -0.580 RESID 19 (M): -3.279 -0.011 -1.149 -1.355 0.096 -0.303 RESID 20 (N): -0.804 -0.097 1.259 -0.440 -0.997 -0.191 RESID 21 (L): -0.150 -0.026 -1.061 -0.204 0.557 -0.253 RESID 22 (Q): 1.323 -0.028 -0.555 0.923 -1.757 0.012 RESID 23 (Y): -0.649 0.142 -0.037 -1.560 -1.044 -0.005 RESID 24 (A): -1.811 0.084 1.771 0.113 0.037 -0.226 RESID 25 (F): -2.198 -0.159 0.774 0.741 0.591 -0.352 RESID 26 (E): 2.635 0.134 2.979 1.093 -0.492 0.470 RESID 27 (D): 2.908 -0.042 -0.149 0.456 -0.440 0.602 RESID 28 (E): -1.935 0.024 -0.740 -1.194 -0.015 -0.523 RESID 29 (G): -0.986 ----- 0.372 0.469 ----- 0.007 RESID 30 (A): -1.085 -0.401 0.878 -0.486 -0.267 0.125 RESID 31 (E): 0.699 -0.165 0.775 0.566 -0.483 0.185 RESID 32 (V): -2.383 -0.092 -0.078 0.471 1.400 0.430 RESID 33 (V): 0.620 -0.114 -0.775 0.684 -0.113 -0.056 RESID 34 (V): 0.592 0.271 0.351 0.107 -0.130 0.010 RESID 35 (A): 0.784 -0.341 -1.470 -0.748 0.333 0.526 RESID 36 (A): -2.898 -0.404 -0.543 -0.658 1.565 -0.007 RESID 37 (T): -4.886 0.112 -0.875 -1.732 0.712 -0.423 RESID 38 (C): -1.110 -0.372 -0.692 -0.053 -0.974 0.425 RESID 39 (E): -1.966 -0.090 0.347 0.753 -0.248 0.354 RESID 40 (Q): -0.119 0.039 -2.255 -0.342 0.332 -0.172 RESID 41 (A): -0.672 -0.232 -1.022 -0.089 1.430 0.276 RESID 42 (L): -1.572 0.026 0.916 0.456 -0.339 -0.045 RESID 43 (K): 0.863 0.156 -0.239 -0.617 0.016 -0.548 RESID 44 (S): -0.504 -0.093 -0.366 1.308 -0.017 0.181 RESID 45 (L): -2.075 0.121 -1.105 -0.862 1.466 -0.379 RESID 46 (A): -0.332 -0.011 0.163 -0.276 -0.325 -0.174 RESID 47 (D): -3.432 0.111 -0.874 -0.398 0.832 -0.814 RESID 48 (N): 0.529 0.134 ----- 0.227 2.062 -0.464 RESID 49 (P): ----- -0.063 -0.587 -0.053 -1.233 ----- RESID 50 (I): -1.719 0.013 -1.159 -2.330 2.016 -0.530 RESID 51 (D): -2.860 0.151 -0.549 0.882 1.069 0.554 RESID 52 (V): -2.224 -0.134 -1.977 -0.601 -2.671 0.021 RESID 53 (A): -1.522 0.404 0.038 -0.551 2.884 -0.681 RESID 54 (V): 1.466 -0.538 -0.174 1.402 0.856 -0.238 RESID 55 (L): -4.054 0.281 0.436 -0.365 0.058 -0.118 RESID 56 (D): -3.020 0.517 -2.675 -1.688 2.764 -0.411 RESID 57 (V): -2.024 0.464 -1.287 -0.040 1.078 -0.748 RESID 58 (N): -0.820 -0.000 -1.998 1.214 1.824 0.297 RESID 59 (L): 12.292 0.518 -2.098 -2.587 -0.684 0.133 RESID 60 (G): 5.528 ----- ----- -0.670 ----- 0.216 RESID 61 (P): ----- 0.091 0.628 0.135 -0.271 ----- RESID 62 (K): 1.869 0.033 -0.199 -0.824 -0.305 0.645 RESID 63 (S): -3.290 0.278 -0.584 -2.229 1.482 -0.657 RESID 64 (H): 4.748 0.882 1.270 0.028 1.185 0.185 RESID 65 (C): -9.515 -0.185 0.837 -0.206 3.395 -0.497 RESID 66 (G): 7.326 ----- ----- 2.817 ----- 3.263 RESID 67 (P): ----- 0.130 1.734 -0.094 1.495 ----- RESID 68 (V): -0.416 -0.102 -1.053 -1.324 0.223 -0.417 RESID 69 (A): -0.291 -0.302 0.047 0.006 0.030 0.129 RESID 70 (D): -2.745 0.006 -0.133 -0.414 -0.042 0.094 RESID 71 (A): -0.286 0.031 0.953 -0.007 0.409 -0.608 RESID 72 (L): 1.124 0.075 0.329 0.822 -0.618 0.131 RESID 73 (K): 0.926 0.293 1.163 0.115 0.651 0.134 RESID 74 (Q): -0.034 -0.059 -0.387 0.502 -0.089 -0.062 RESID 75 (R): 0.555 -0.126 -0.899 0.490 1.325 -0.372 RESID 76 (A): 1.358 -0.022 -1.154 0.259 -0.609 0.614 RESID 77 (I): 2.374 0.257 ----- -0.402 1.040 -0.028 RESID 78 (P): ----- -0.138 -0.760 -0.201 0.634 ----- RESID 79 (F): -6.822 0.197 -0.671 -0.305 -0.025 -0.535 RESID 80 (I): -5.585 -0.024 -0.339 -0.776 0.777 -0.704 RESID 81 (L): -2.178 0.527 -0.403 0.080 3.390 -0.018 RESID 82 (H): -0.910 0.440 -1.710 -1.250 0.332 0.211 RESID 83 (T): -8.110 0.499 -0.347 -2.390 -1.854 -0.933 RESID 84 (G): 4.139 ----- -0.027 0.917 ----- -0.796 RESID 85 (D): 3.688 0.128 0.423 -0.397 -1.169 0.557 RESID 86 (L): -3.443 -0.764 1.522 2.774 -0.020 -0.492 RESID 87 (D): -4.213 -0.053 -0.312 -1.278 0.191 0.304 RESID 88 (R): 1.983 -0.131 0.548 1.532 0.256 -0.178 RESID 89 (H): 1.617 0.249 0.448 0.063 -0.328 0.038 RESID 90 (G): -0.399 ----- 0.732 1.470 ----- 0.214 RESID 91 (E): 0.432 0.010 -0.205 1.078 -0.010 0.143 RESID 92 (L): 0.840 -0.002 0.635 -0.176 -0.137 0.152 RESID 93 (L): 0.080 -0.086 -3.995 0.553 0.286 0.646 RESID 94 (R): 0.528 0.063 0.339 -0.269 0.505 0.240 RESID 95 (K): 1.206 -0.085 -0.020 -0.476 -0.204 0.064 RESID 96 (I): 2.139 -0.229 0.183 0.067 -0.349 0.643 RESID 97 (D): 0.377 0.148 -0.452 -0.841 -0.566 -0.162 RESID 98 (A): 0.232 0.026 ----- -0.747 0.911 -0.290 RESID 99 (P): ----- -0.089 -0.629 -0.488 0.174 ----- RESID 100 (V): -2.129 0.235 1.166 -1.038 0.872 -0.008 RESID 101 (M): 0.083 -0.025 -0.572 1.349 2.865 0.424 RESID 102 (A): -0.113 -0.581 1.006 0.627 -1.311 0.380 RESID 103 (K): -1.218 -0.590 ----- 0.095 2.143 -0.616 RESID 104 (P): ----- 0.119 -0.546 -0.257 1.740 ----- RESID 105 (A): -0.563 0.064 0.637 -0.145 -0.138 0.504 RESID 106 (D): -0.790 -0.015 0.781 0.599 -0.977 0.414 RESID 107 (T): 0.538 -0.374 0.161 0.462 -0.410 0.043 RESID 108 (S): -0.593 0.117 0.301 -0.399 -0.479 0.344 RESID 109 (D): -0.424 0.079 0.066 -1.293 -0.221 -0.303 RESID 110 (V): 0.495 -0.201 -1.082 -0.217 0.049 -0.614 RESID 111 (A): -3.017 0.626 -0.069 -0.129 -0.910 -0.152 RESID 112 (K): -3.088 -0.098 0.317 0.188 0.472 -0.272 RESID 113 (R): 0.286 0.001 0.382 -0.517 -0.034 -0.339 RESID 114 (A): -1.439 -0.163 -0.464 0.093 -0.877 0.404 RESID 115 (L): -2.638 0.204 1.131 0.035 -0.895 -0.235 RESID 116 (E): 0.268 0.091 -0.485 -0.938 0.395 -0.748 RESID 117 (M): -0.712 -0.042 -1.620 -0.224 0.931 0.046 RESID 118 (C): -4.397 0.443 -1.384 -1.420 -0.129 -0.297 RESID 119 (G): 0.456 ----- 0.778 0.934 ----- 0.220 RESID 120 (G): -0.313 ----- -0.273 1.610 ----- 0.481 RESID 121 (D): -1.205 -0.046 0.570 -0.298 0.806 -0.122 RESID 122 (K): -3.903 -0.128 1.632 0.409 0.903 -0.028 RESID 123 (E): -1.170 0.019 ----- 0.264 0.022 0.068 RESID 124 (P): ----- 0.041 0.000 0.189 0.924 ----- DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 114 Average Difference: 0.536 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 131 Average Difference: -0.020 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 114 Average Difference: 0.161 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 123 Average Difference: 0.063 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 115 Average Difference: -0.325 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 114 Average Difference: 0.011 +/- 0.537 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 121.105 2.318 RESID 2 (A): HA 4.357 4.357 4.100 0.257 RESID 2 (A): C 177.811 177.811 177.496 0.315 RESID 2 (A): CA 52.652 52.652 53.179 -0.527 RESID 2 (A): CB 19.488 19.488 18.097 1.391 RESID 2 (A): H 7.983 7.983 8.632 -0.649 RESID 3 (M): N 119.390 119.390 116.415 2.975 RESID 3 (M): HA 4.482 4.482 4.566 -0.084 RESID 3 (M): C 176.569 176.569 177.509 -0.940 RESID 3 (M): CA 55.570 55.570 55.317 0.253 RESID 3 (M): CB 32.900 32.900 33.452 -0.552 RESID 3 (M): H 8.570 8.570 8.362 0.208 RESID 4 (G): N 110.130 110.130 110.070 0.060 RESID 4 (G): C 173.630 173.630 174.660 -1.030 RESID 4 (G): CA 45.270 45.270 45.273 -0.003 RESID 4 (G): H 8.370 8.370 8.257 0.113 RESID 5 (M): N 121.570 121.570 122.854 -1.284 RESID 5 (M): HA 4.780 4.780 4.781 -0.001 RESID 5 (M): CA 53.630 53.630 53.925 -0.295 RESID 5 (M): CB 33.140 33.140 33.577 -0.437 RESID 5 (M): H 8.210 8.210 7.875 0.335 RESID 6 (P): HA 4.505 4.505 4.513 -0.008 RESID 6 (P): C 174.520 174.520 175.708 -1.188 RESID 6 (P): CA 62.980 62.980 62.437 0.543 RESID 6 (P): CB 32.400 32.400 32.386 0.014 RESID 7 (K): N 123.443 123.443 125.670 -2.227 RESID 7 (K): HA 5.000 5.000 4.568 0.432 RESID 7 (K): C 175.920 175.920 175.781 0.139 RESID 7 (K): CA 54.911 54.911 55.326 -0.415 RESID 7 (K): CB 33.635 33.635 32.514 1.121 RESID 7 (K): H 9.675 9.675 8.876 0.799 RESID 8 (V): N 125.859 125.859 127.499 -1.640 RESID 8 (V): HA 4.723 4.723 5.063 -0.340 RESID 8 (V): C 174.630 174.630 174.166 0.464 RESID 8 (V): CA 59.726 59.726 60.304 -0.578 RESID 8 (V): CB 34.991 34.991 33.021 1.970 RESID 8 (V): H 8.851 8.851 9.079 -0.228 RESID 9 (L): N 127.114 127.114 130.082 -2.968 RESID 9 (L): HA 5.190 5.190 4.780 0.410 RESID 9 (L): C 174.090 174.090 174.587 -0.497 RESID 9 (L): CA 53.090 53.090 53.175 -0.085 RESID 9 (L): CB 45.007 45.007 43.864 1.143 RESID 9 (L): H 7.881 7.881 8.668 -0.787 RESID 10 (V): N 128.024 128.024 128.650 -0.626 RESID 10 (V): HA 4.647 4.647 4.425 0.222 RESID 10 (V): C 172.900 172.900 174.147 -1.247 RESID 10 (V): CA 61.206 61.206 62.218 -1.012 RESID 10 (V): CB 34.541 34.541 32.712 1.829 RESID 10 (V): H 8.952 8.952 9.222 -0.270 RESID 11 (L): N 128.979 128.979 130.186 -1.207 RESID 11 (L): HA 5.504 5.504 5.325 0.179 RESID 11 (L): C 174.450 174.450 175.373 -0.923 RESID 11 (L): CA 52.328 52.328 53.123 -0.795 RESID 11 (L): CB 45.000 45.000 41.301 3.699 RESID 11 (L): H 8.433 8.433 9.225 -0.792 RESID 12 (E): N 128.158 128.158 125.019 3.139 RESID 12 (E): HA 4.294 4.294 4.576 -0.282 RESID 12 (E): C 173.120 173.120 174.612 -1.492 RESID 12 (E): CA 56.964 56.964 55.959 1.005 RESID 12 (E): CB 32.201 32.201 33.051 -0.850 RESID 12 (E): H 8.532 8.532 8.502 0.030 RESID 13 (D): N 123.077 123.077 126.079 -3.002 RESID 13 (D): HA 4.659 4.659 4.560 0.099 RESID 13 (D): C 176.090 176.090 176.859 -0.769 RESID 13 (D): CA 55.140 55.140 55.032 0.108 RESID 13 (D): CB 40.524 40.524 41.687 -1.163 RESID 13 (D): H 8.803 8.803 8.718 0.085 RESID 14 (E): N 126.685 126.685 120.488 6.197 RESID 14 (E): HA 4.809 4.809 4.615 0.194 RESID 14 (E): CA 54.574 54.574 54.130 0.444 RESID 14 (E): CB 29.310 29.310 29.547 -0.237 RESID 14 (E): H 10.077 10.077 8.308 1.769 RESID 15 (P): HA 4.273 4.273 4.179 0.094 RESID 15 (P): C 179.110 179.110 178.166 0.944 RESID 15 (P): CA 65.472 65.472 65.545 -0.073 RESID 15 (P): CB 32.462 32.462 31.840 0.622 RESID 16 (L): N 118.358 118.358 117.987 0.371 RESID 16 (L): HA 4.131 4.131 4.131 0.000 RESID 16 (L): C 179.260 179.260 178.501 0.759 RESID 16 (L): CA 58.306 58.306 58.161 0.145 RESID 16 (L): CB 41.731 41.731 41.405 0.326 RESID 16 (L): H 8.851 8.851 8.241 0.610 RESID 17 (I): N 117.680 117.680 119.194 -1.514 RESID 17 (I): HA 3.832 3.832 3.654 0.178 RESID 17 (I): C 178.230 178.230 177.888 0.342 RESID 17 (I): CA 63.344 63.344 64.925 -1.581 RESID 17 (I): CB 36.564 36.564 37.398 -0.834 RESID 17 (I): H 6.886 6.886 7.583 -0.698 RESID 18 (A): N 122.321 122.321 123.346 -1.025 RESID 18 (A): HA 3.720 3.720 3.899 -0.179 RESID 18 (A): C 178.900 178.900 179.285 -0.385 RESID 18 (A): CA 55.890 55.890 55.531 0.359 RESID 18 (A): CB 18.165 18.165 18.217 -0.052 RESID 18 (A): H 7.988 7.988 8.514 -0.526 RESID 19 (M): N 115.807 115.807 118.462 -2.655 RESID 19 (M): HA 3.999 3.999 3.892 0.107 RESID 19 (M): C 177.180 177.180 178.023 -0.843 RESID 19 (M): CA 58.144 58.144 59.008 -0.864 RESID 19 (M): CB 32.852 32.852 32.724 0.128 RESID 19 (M): H 8.204 8.204 8.523 -0.319 RESID 20 (N): N 117.843 117.843 119.272 -1.429 RESID 20 (N): HA 4.545 4.545 4.606 -0.061 RESID 20 (N): C 179.590 179.590 178.207 1.383 RESID 20 (N): CA 56.222 56.222 56.288 -0.065 RESID 20 (N): CB 38.005 38.005 38.443 -0.438 RESID 20 (N): H 7.839 7.839 8.001 -0.162 RESID 21 (L): N 121.749 121.749 121.482 0.267 RESID 21 (L): HA 4.055 4.055 4.036 0.019 RESID 21 (L): C 177.750 177.750 178.766 -1.016 RESID 21 (L): CA 58.268 58.268 58.549 -0.281 RESID 21 (L): CB 42.605 42.605 41.883 0.722 RESID 21 (L): H 8.601 8.601 8.866 -0.265 RESID 22 (Q): N 120.991 120.991 119.401 1.590 RESID 22 (Q): HA 3.935 3.935 3.956 -0.021 RESID 22 (Q): C 178.070 178.070 178.621 -0.551 RESID 22 (Q): CA 60.463 60.463 59.390 1.073 RESID 22 (Q): CB 26.902 26.902 28.496 -1.594 RESID 22 (Q): H 8.749 8.749 8.300 0.449 RESID 23 (Y): N 117.446 117.446 118.364 -0.918 RESID 23 (Y): HA 4.517 4.517 4.441 0.076 RESID 23 (Y): C 178.210 178.210 178.415 -0.205 RESID 23 (Y): CA 59.425 59.425 59.197 0.228 RESID 23 (Y): CB 36.975 36.975 37.748 -0.773 RESID 23 (Y): H 8.450 8.450 8.269 0.181 RESID 24 (A): N 121.627 121.627 123.313 -1.686 RESID 24 (A): HA 4.100 4.100 4.035 0.065 RESID 24 (A): C 180.910 180.910 179.391 1.519 RESID 24 (A): CA 55.060 55.060 54.985 0.075 RESID 24 (A): CB 18.070 18.070 18.067 0.003 RESID 24 (A): H 7.765 7.765 8.247 -0.482 RESID 25 (F): N 115.589 115.589 117.835 -2.246 RESID 25 (F): HA 3.940 3.940 4.111 -0.171 RESID 25 (F): C 179.090 179.090 178.473 0.617 RESID 25 (F): CA 63.453 63.453 62.607 0.846 RESID 25 (F): CB 39.484 39.484 38.914 0.570 RESID 25 (F): H 8.348 8.348 8.751 -0.403 RESID 26 (E): N 121.198 121.198 119.484 1.714 RESID 26 (E): HA 4.429 4.429 4.452 -0.023 RESID 26 (E): C 181.680 181.680 179.625 2.055 RESID 26 (E): CA 59.737 59.737 58.990 0.747 RESID 26 (E): CB 28.925 28.925 29.433 -0.508 RESID 26 (E): H 8.822 8.822 8.400 0.422 RESID 27 (D): N 121.846 121.846 120.421 1.425 RESID 27 (D): HA 4.468 4.468 4.468 0.000 RESID 27 (D): C 177.880 177.880 177.568 0.312 RESID 27 (D): CA 56.996 56.996 56.856 0.140 RESID 27 (D): CB 40.640 40.640 40.835 -0.195 RESID 27 (D): H 8.424 8.424 8.091 0.333 RESID 28 (E): N 115.759 115.759 116.882 -1.123 RESID 28 (E): HA 4.331 4.331 4.413 -0.082 RESID 28 (E): C 176.460 176.460 176.875 -0.415 RESID 28 (E): CA 55.395 55.395 55.911 -0.516 RESID 28 (E): CB 30.264 30.264 29.941 0.324 RESID 28 (E): H 7.170 7.170 7.615 -0.445 RESID 29 (G): N 106.899 106.899 107.623 -0.724 RESID 29 (G): C 173.160 173.160 173.007 0.153 RESID 29 (G): CA 45.589 45.589 45.370 0.219 RESID 29 (G): H 7.889 7.889 7.869 0.020 RESID 30 (A): N 121.007 121.007 120.815 0.192 RESID 30 (A): HA 4.680 4.680 5.137 -0.457 RESID 30 (A): C 175.880 175.880 175.364 0.516 RESID 30 (A): CA 50.666 50.666 50.547 0.119 RESID 30 (A): CB 21.882 21.882 22.236 -0.354 RESID 30 (A): H 7.743 7.743 7.595 0.148 RESID 31 (E): N 120.065 120.065 118.720 1.345 RESID 31 (E): HA 4.664 4.664 4.788 -0.124 RESID 31 (E): C 175.430 175.430 174.862 0.568 RESID 31 (E): CA 55.136 55.136 54.017 1.119 RESID 31 (E): CB 32.126 32.126 32.535 -0.409 RESID 31 (E): H 8.595 8.595 8.480 0.115 RESID 32 (V): N 123.414 123.414 123.590 -0.176 RESID 32 (V): HA 4.787 4.787 4.825 -0.038 RESID 32 (V): C 175.290 175.290 175.601 -0.311 RESID 32 (V): CA 60.802 60.802 60.159 0.643 RESID 32 (V): CB 34.991 34.991 34.431 0.560 RESID 32 (V): H 8.872 8.872 8.404 0.468 RESID 33 (V): N 128.158 128.158 126.329 1.829 RESID 33 (V): HA 4.226 4.226 4.324 -0.098 RESID 33 (V): C 173.830 173.830 174.710 -0.880 RESID 33 (V): CA 60.990 60.990 60.742 0.248 RESID 33 (V): CB 33.736 33.736 34.078 -0.342 RESID 33 (V): H 9.042 9.042 9.073 -0.031 RESID 34 (V): N 126.239 126.239 126.489 -0.250 RESID 34 (V): HA 4.751 4.751 4.336 0.415 RESID 34 (V): C 175.100 175.100 174.981 0.119 RESID 34 (V): CA 61.389 61.389 61.567 -0.178 RESID 34 (V): CB 33.193 33.193 32.567 0.626 RESID 34 (V): H 8.522 8.522 8.519 0.003 RESID 35 (A): N 129.955 129.955 129.447 0.508 RESID 35 (A): HA 4.682 4.682 5.060 -0.378 RESID 35 (A): C 174.380 174.380 175.790 -1.410 RESID 35 (A): CA 50.154 50.154 50.784 -0.630 RESID 35 (A): CB 22.922 22.922 22.711 0.211 RESID 35 (A): H 9.388 9.388 8.858 0.530 RESID 36 (A): N 121.011 121.011 122.678 -1.667 RESID 36 (A): HA 4.632 4.632 4.581 0.051 RESID 36 (A): C 176.490 176.490 176.238 0.252 RESID 36 (A): CA 51.778 51.778 52.593 -0.815 RESID 36 (A): CB 21.506 21.506 19.430 2.076 RESID 36 (A): H 8.539 8.539 8.789 -0.250 RESID 37 (T): N 102.880 102.880 106.455 -3.575 RESID 37 (T): HA 4.620 4.620 4.569 0.051 RESID 37 (T): C 174.710 174.710 175.712 -1.002 RESID 37 (T): CA 57.520 57.520 59.522 -2.002 RESID 37 (T): CB 72.972 72.972 71.781 1.190 RESID 37 (T): H 7.019 7.019 7.304 -0.285 RESID 38 (C): N 120.553 120.553 119.494 1.059 RESID 38 (C): HA 3.677 3.677 4.035 -0.358 RESID 38 (C): C 176.020 176.020 176.868 -0.848 RESID 38 (C): CA 63.179 63.179 62.340 0.840 RESID 38 (C): CB 26.317 26.317 27.540 -1.223 RESID 38 (C): H 9.398 9.398 8.832 0.566 RESID 39 (E): N 118.521 118.521 121.387 -2.866 RESID 39 (E): HA 3.829 3.829 3.892 -0.063 RESID 39 (E): C 179.470 179.470 179.012 0.458 RESID 39 (E): CA 60.594 60.594 59.968 0.626 RESID 39 (E): CB 28.963 28.963 29.176 -0.213 RESID 39 (E): H 8.960 8.960 8.498 0.462 RESID 40 (Q): N 118.602 118.602 118.763 -0.161 RESID 40 (Q): HA 4.021 4.021 3.904 0.117 RESID 40 (Q): C 176.211 176.211 178.459 -2.248 RESID 40 (Q): CA 58.306 58.306 58.970 -0.664 RESID 40 (Q): CB 28.925 28.925 28.547 0.378 RESID 40 (Q): H 7.855 7.855 8.056 -0.201 RESID 41 (A): N 122.395 122.395 122.746 -0.351 RESID 41 (A): HA 3.735 3.735 3.955 -0.220 RESID 41 (A): C 178.440 178.440 179.641 -1.201 RESID 41 (A): CA 55.178 55.178 55.250 -0.072 RESID 41 (A): CB 19.872 19.872 18.456 1.416 RESID 41 (A): H 8.009 8.009 7.686 0.323 RESID 42 (L): N 116.832 116.832 118.185 -1.353 RESID 42 (L): HA 3.875 3.875 3.872 0.003 RESID 42 (L): C 180.080 180.080 179.105 0.975 RESID 42 (L): CA 58.011 58.011 57.489 0.522 RESID 42 (L): CB 40.961 40.961 41.274 -0.313 RESID 42 (L): H 8.497 8.497 8.663 -0.166 RESID 43 (K): N 121.087 121.087 120.695 0.392 RESID 43 (K): HA 4.065 4.065 3.989 0.076 RESID 43 (K): C 178.500 178.500 178.995 -0.495 RESID 43 (K): CA 59.256 59.256 59.118 0.138 RESID 43 (K): CB 32.295 32.295 32.156 0.139 RESID 43 (K): H 7.593 7.593 8.182 -0.589 RESID 44 (S): N 115.150 115.150 116.087 -0.937 RESID 44 (S): HA 4.130 4.130 4.190 -0.060 RESID 44 (S): C 176.430 176.430 177.061 -0.631 RESID 44 (S): CA 62.900 62.900 61.704 1.196 RESID 44 (S): CB 62.900 62.900 62.738 0.162 RESID 44 (S): H 8.100 8.100 8.270 -0.170 RESID 45 (L): N 120.050 120.050 122.832 -2.782 RESID 45 (L): HA 4.121 4.121 4.025 0.096 RESID 45 (L): C 177.260 177.260 177.820 -0.560 RESID 45 (L): CA 56.770 56.770 57.524 -0.754 RESID 45 (L): CB 42.389 42.389 41.165 1.224 RESID 45 (L): H 8.050 8.050 8.416 -0.366 RESID 46 (A): N 119.940 119.940 118.788 1.152 RESID 46 (A): HA 4.093 4.093 4.106 -0.013 RESID 46 (A): C 179.310 179.310 180.042 -0.732 RESID 46 (A): CA 54.126 54.126 54.269 -0.143 RESID 46 (A): CB 18.412 18.412 18.687 -0.275 RESID 46 (A): H 7.360 7.360 7.412 -0.052 RESID 47 (D): N 115.277 115.277 118.848 -3.571 RESID 47 (D): HA 4.610 4.610 4.541 0.069 RESID 47 (D): C 175.930 175.930 176.480 -0.550 RESID 47 (D): CA 55.087 55.087 55.992 -0.905 RESID 47 (D): CB 42.364 42.364 41.833 0.531 RESID 47 (D): H 7.583 7.583 8.326 -0.743 RESID 48 (N): N 116.977 116.977 117.802 -0.825 RESID 48 (N): HA 5.219 5.219 5.143 0.076 RESID 48 (N): CA 51.096 51.096 50.705 0.392 RESID 48 (N): CB 42.381 42.381 40.574 1.807 RESID 48 (N): H 7.727 7.727 8.154 -0.427 RESID 49 (P): HA 4.551 4.551 4.622 -0.071 RESID 49 (P): C 174.890 174.890 175.449 -0.559 RESID 49 (P): CA 62.093 62.093 62.212 -0.119 RESID 49 (P): CB 29.940 29.940 31.065 -1.125 RESID 50 (I): N 122.280 122.280 123.200 -0.920 RESID 50 (I): HA 3.908 3.908 3.958 -0.050 RESID 50 (I): C 174.840 174.840 176.418 -1.578 RESID 50 (I): CA 58.580 58.580 60.861 -2.281 RESID 50 (I): CB 38.850 38.850 37.227 1.623 RESID 50 (I): H 7.420 7.420 7.828 -0.408 RESID 51 (D): N 123.770 123.770 127.241 -3.471 RESID 51 (D): HA 4.749 4.749 4.861 -0.112 RESID 51 (D): C 175.114 175.114 175.637 -0.523 RESID 51 (D): CA 56.930 56.930 55.889 1.041 RESID 51 (D): CB 44.360 44.360 43.422 0.938 RESID 51 (D): H 9.310 9.310 8.857 0.453 RESID 52 (V): N 114.454 114.454 116.407 -1.953 RESID 52 (V): HA 4.874 4.874 5.104 -0.230 RESID 52 (V): C 171.129 171.129 173.012 -1.883 RESID 52 (V): CA 59.850 59.850 59.992 -0.142 RESID 52 (V): CB 32.980 32.980 35.035 -2.055 RESID 52 (V): H 7.580 7.580 7.598 -0.018 RESID 53 (A): N 124.620 124.620 125.874 -1.254 RESID 53 (A): HA 5.665 5.665 5.214 0.451 RESID 53 (A): C 175.100 175.100 175.103 -0.003 RESID 53 (A): CA 49.810 49.810 50.471 -0.660 RESID 53 (A): CB 25.750 25.750 22.856 2.894 RESID 53 (A): H 7.780 7.780 8.327 -0.547 RESID 54 (V): N 118.950 118.950 115.992 2.958 RESID 54 (V): HA 4.647 4.647 5.222 -0.575 RESID 54 (V): C 174.020 174.020 174.326 -0.306 RESID 54 (V): CA 61.580 61.580 60.733 0.848 RESID 54 (V): CB 34.320 34.320 33.887 0.433 RESID 54 (V): H 8.730 8.730 8.950 -0.220 RESID 55 (L): N 124.820 124.820 128.410 -3.590 RESID 55 (L): HA 4.953 4.953 4.753 0.200 RESID 55 (L): C 176.110 176.110 175.551 0.559 RESID 55 (L): CA 53.540 53.540 53.858 -0.318 RESID 55 (L): CB 42.690 42.690 43.886 -1.196 RESID 55 (L): H 9.240 9.240 9.287 -0.047 RESID 56 (D): N 124.220 124.220 124.824 -0.604 RESID 56 (D): HA 5.629 5.629 4.817 0.812 RESID 56 (D): C 174.460 174.460 176.424 -1.964 RESID 56 (D): CA 52.930 52.930 52.903 0.027 RESID 56 (D): CB 43.400 43.400 42.620 0.780 RESID 56 (D): H 8.360 8.360 8.841 -0.481 RESID 57 (V): N 119.581 119.581 124.144 -4.563 RESID 57 (V): HA 4.239 4.239 3.987 0.252 RESID 57 (V): C 175.480 175.480 175.972 -0.492 RESID 57 (V): CA 64.564 64.564 62.531 2.033 RESID 57 (V): CB 32.520 32.520 31.111 1.409 RESID 57 (V): H 7.022 7.022 8.516 -1.494 RESID 58 (N): N 114.490 114.490 118.985 -4.495 RESID 58 (N): HA 4.693 4.693 4.967 -0.274 RESID 58 (N): C 173.400 173.400 175.251 -1.851 RESID 58 (N): CA 53.570 53.570 51.775 1.795 RESID 58 (N): CB 38.820 38.820 37.991 0.829 RESID 58 (N): H 8.600 8.600 8.245 0.355 RESID 59 (L): N 130.670 130.670 120.602 10.068 RESID 59 (L): HA 4.647 4.647 4.247 0.400 RESID 59 (L): C 175.340 175.340 177.454 -2.114 RESID 59 (L): CA 53.550 53.550 55.989 -2.439 RESID 59 (L): CB 41.430 41.430 42.374 -0.944 RESID 59 (L): H 8.260 8.260 8.033 0.227 RESID 60 (G): N 109.030 109.030 103.995 5.035 RESID 60 (G): CA 44.610 44.610 45.081 -0.471 RESID 60 (G): H 7.860 7.860 7.688 0.172 RESID 61 (P): HA 4.385 4.385 4.281 0.104 RESID 61 (P): C 177.960 177.960 177.101 0.859 RESID 61 (P): CA 64.888 64.888 65.023 -0.135 RESID 61 (P): CB 32.070 32.070 32.123 -0.053 RESID 62 (K): N 115.984 115.984 114.522 1.462 RESID 62 (K): HA 4.524 4.524 4.451 0.073 RESID 62 (K): C 175.810 175.810 175.551 0.259 RESID 62 (K): CA 55.444 55.444 56.187 -0.743 RESID 62 (K): CB 33.216 33.216 33.319 -0.103 RESID 62 (K): H 8.625 8.625 7.771 0.854 RESID 63 (S): N 113.432 113.432 116.733 -3.301 RESID 63 (S): HA 4.609 4.609 4.255 0.354 RESID 63 (S): C 172.560 172.560 173.052 -0.492 RESID 63 (S): CA 57.715 57.715 58.864 -1.149 RESID 63 (S): CB 64.866 64.866 63.226 1.640 RESID 63 (S): H 7.389 7.389 7.759 -0.370 RESID 64 (H): N 122.580 122.580 117.735 4.845 RESID 64 (H): HA 5.833 5.833 4.863 0.970 RESID 64 (H): C 176.210 176.210 175.329 0.881 RESID 64 (H): CA 54.006 54.006 53.864 0.142 RESID 64 (H): CB 34.092 34.092 32.779 1.313 RESID 64 (H): H 7.762 7.762 7.757 0.005 RESID 65 (C): N 111.478 111.478 120.627 -9.149 RESID 65 (C): HA 4.342 4.342 4.474 -0.132 RESID 65 (C): C 175.881 175.881 174.805 1.076 RESID 65 (C): CA 57.980 57.980 58.105 -0.126 RESID 65 (C): CB 29.790 29.790 26.515 3.275 RESID 65 (C): H 7.946 7.946 8.124 -0.178 RESID 66 (G): N 120.340 120.340 113.211 7.129 RESID 66 (G): CA 48.880 48.880 46.128 2.752 RESID 66 (G): H 11.290 11.290 8.356 2.934 RESID 67 (P): HA 4.386 4.386 4.268 0.118 RESID 67 (P): C 179.860 179.860 178.488 1.372 RESID 67 (P): CA 65.388 65.388 65.350 0.038 RESID 67 (P): CB 32.970 32.970 31.345 1.625 RESID 68 (V): N 116.564 116.564 117.887 -1.323 RESID 68 (V): HA 3.494 3.494 3.591 -0.097 RESID 68 (V): C 176.350 176.350 177.609 -1.259 RESID 68 (V): CA 64.839 64.839 66.616 -1.777 RESID 68 (V): CB 31.396 31.396 31.111 0.285 RESID 68 (V): H 7.471 7.471 8.067 -0.596 RESID 69 (A): N 122.825 122.825 122.457 0.368 RESID 69 (A): HA 3.085 3.085 3.298 -0.213 RESID 69 (A): C 179.280 179.280 179.154 0.126 RESID 69 (A): CA 55.209 55.209 55.191 0.018 RESID 69 (A): CB 18.141 18.141 18.020 0.121 RESID 69 (A): H 7.880 7.880 8.092 -0.212 RESID 70 (D): N 116.269 116.269 118.784 -2.515 RESID 70 (D): HA 4.314 4.314 4.300 0.014 RESID 70 (D): C 178.300 178.300 178.046 0.254 RESID 70 (D): CA 57.530 57.530 57.430 0.100 RESID 70 (D): CB 40.582 40.582 40.864 -0.282 RESID 70 (D): H 8.316 8.316 8.028 0.288 RESID 71 (A): N 122.771 122.771 122.486 0.285 RESID 71 (A): HA 4.045 4.045 4.014 0.031 RESID 71 (A): C 180.700 180.700 179.853 0.847 RESID 71 (A): CA 55.062 55.062 55.016 0.046 RESID 71 (A): CB 18.675 18.675 18.303 0.372 RESID 71 (A): H 7.156 7.156 7.852 -0.696 RESID 72 (L): N 119.021 119.021 118.244 0.777 RESID 72 (L): HA 3.824 3.824 3.852 -0.028 RESID 72 (L): C 179.560 179.560 179.491 0.069 RESID 72 (L): CA 58.351 58.351 57.620 0.731 RESID 72 (L): CB 40.437 40.437 41.254 -0.817 RESID 72 (L): H 8.250 8.250 8.274 -0.024 RESID 73 (K): N 120.087 120.087 118.816 1.271 RESID 73 (K): HA 4.431 4.431 4.150 0.281 RESID 73 (K): C 181.310 181.310 179.456 1.854 RESID 73 (K): CA 59.307 59.307 58.710 0.597 RESID 73 (K): CB 32.404 32.404 31.816 0.588 RESID 73 (K): H 8.383 8.383 8.138 0.245 RESID 74 (Q): N 118.982 118.982 117.925 1.057 RESID 74 (Q): HA 4.074 4.074 4.108 -0.034 RESID 74 (Q): C 177.620 177.620 177.740 -0.120 RESID 74 (Q): CA 58.834 58.834 58.298 0.536 RESID 74 (Q): CB 28.505 28.505 28.812 -0.307 RESID 74 (Q): H 8.015 8.015 8.046 -0.031 RESID 75 (R): N 116.770 116.770 116.418 0.352 RESID 75 (R): HA 4.272 4.272 4.367 -0.095 RESID 75 (R): C 174.310 174.310 174.979 -0.669 RESID 75 (R): CA 55.950 55.950 55.458 0.492 RESID 75 (R): CB 31.780 31.780 30.264 1.516 RESID 75 (R): H 7.240 7.240 7.811 -0.572 RESID 76 (A): N 122.020 122.020 120.874 1.146 RESID 76 (A): HA 4.050 4.050 4.104 -0.054 RESID 76 (A): C 176.240 176.240 177.214 -0.974 RESID 76 (A): CA 53.170 53.170 52.825 0.345 RESID 76 (A): CB 16.650 16.650 17.158 -0.508 RESID 76 (A): H 8.065 8.065 7.314 0.751 RESID 77 (I): N 122.300 122.300 120.210 2.090 RESID 77 (I): HA 4.502 4.502 4.311 0.191 RESID 77 (I): CA 58.610 58.610 58.810 -0.200 RESID 77 (I): CB 40.000 40.000 39.155 0.845 RESID 77 (I): H 8.080 8.080 8.225 -0.145 RESID 78 (P): HA 4.454 4.454 4.570 -0.116 RESID 78 (P): C 174.680 174.680 175.417 -0.737 RESID 78 (P): CA 62.622 62.622 62.749 -0.127 RESID 78 (P): CB 32.772 32.772 32.148 0.624 RESID 79 (F): N 109.800 109.800 116.367 -6.567 RESID 79 (F): HA 5.656 5.656 5.442 0.214 RESID 79 (F): C 172.780 172.780 173.475 -0.695 RESID 79 (F): CA 55.612 55.612 55.727 -0.115 RESID 79 (F): CB 42.181 42.181 42.310 -0.129 RESID 79 (F): H 7.463 7.463 7.876 -0.413 RESID 80 (I): N 114.746 114.746 120.175 -5.429 RESID 80 (I): HA 4.545 4.545 4.600 -0.055 RESID 80 (I): C 174.750 174.750 175.168 -0.418 RESID 80 (I): CA 58.914 58.914 59.786 -0.872 RESID 80 (I): CB 43.079 43.079 42.262 0.817 RESID 80 (I): H 8.024 8.024 8.676 -0.652 RESID 81 (L): N 124.450 124.450 126.899 -2.449 RESID 81 (L): HA 5.470 5.470 5.095 0.375 RESID 81 (L): C 175.620 175.620 176.251 -0.631 RESID 81 (L): CA 53.345 53.345 53.344 0.001 RESID 81 (L): CB 43.304 43.304 39.961 3.343 RESID 81 (L): H 8.935 8.935 9.103 -0.168 RESID 82 (H): N 126.167 126.167 126.709 -0.542 RESID 82 (H): HA 5.880 5.880 5.481 0.399 RESID 82 (H): C 172.730 172.730 174.452 -1.722 RESID 82 (H): CA 52.947 52.947 54.276 -1.329 RESID 82 (H): CB 31.171 31.171 30.067 1.104 RESID 82 (H): H 8.828 8.828 8.620 0.208 RESID 83 (T): N 114.001 114.001 119.702 -5.701 RESID 83 (T): HA 5.305 5.305 4.923 0.382 RESID 83 (T): C 172.800 172.800 173.143 -0.343 RESID 83 (T): CA 58.807 58.807 60.161 -1.354 RESID 83 (T): CB 69.366 69.366 71.678 -2.312 RESID 83 (T): H 7.252 7.252 7.674 -0.422 RESID 84 (G): N 115.666 115.666 109.381 6.285 RESID 84 (G): C 173.764 173.764 173.961 -0.197 RESID 84 (G): CA 45.284 45.284 44.764 0.520 RESID 84 (G): H 8.483 8.483 8.897 -0.414 RESID 85 (D): N 123.490 123.490 122.678 0.812 RESID 85 (D): HA 4.982 4.982 4.930 0.052 RESID 85 (D): C 175.829 175.829 175.009 0.820 RESID 85 (D): CA 53.420 53.420 53.602 -0.182 RESID 85 (D): CB 41.560 41.560 40.134 1.426 RESID 85 (D): H 8.510 8.510 7.930 0.580 RESID 86 (L): N 122.010 122.010 120.736 1.274 RESID 86 (L): HA 3.997 3.997 4.184 -0.187 RESID 86 (L): C 178.242 178.242 177.552 0.690 RESID 86 (L): CA 57.410 57.410 57.136 0.274 RESID 86 (L): CB 42.000 42.000 42.496 -0.496 RESID 86 (L): H 8.210 8.210 7.897 0.313 RESID 87 (D): N 117.260 117.260 118.336 -1.076 RESID 87 (D): HA 4.535 4.535 4.467 0.068 RESID 87 (D): C 178.351 178.351 179.008 -0.657 RESID 87 (D): CA 56.010 56.010 57.228 -1.218 RESID 87 (D): CB 41.400 41.400 40.680 0.720 RESID 87 (D): H 8.290 8.290 8.292 -0.002 RESID 88 (R): N 120.750 120.750 118.782 1.968 RESID 88 (R): HA 4.015 4.015 4.111 -0.096 RESID 88 (R): C 177.300 177.300 176.592 0.708 RESID 88 (R): CA 58.340 58.340 57.183 1.157 RESID 88 (R): CB 30.460 30.460 29.779 0.681 RESID 88 (R): H 8.040 8.040 8.313 -0.273 RESID 89 (H): N 115.580 115.580 115.840 -0.260 RESID 89 (H): HA 5.026 5.026 4.786 0.240 RESID 89 (H): C 175.670 175.670 175.504 0.166 RESID 89 (H): CA 55.300 55.300 54.739 0.561 RESID 89 (H): CB 29.890 29.890 30.689 -0.799 RESID 89 (H): H 7.900 7.900 7.601 0.299 RESID 90 (G): N 108.320 108.320 108.523 -0.203 RESID 90 (G): C 175.880 175.880 175.366 0.514 RESID 90 (G): CA 48.310 48.310 47.431 0.879 RESID 90 (G): H 7.790 7.790 7.910 -0.120 RESID 91 (E): N 120.490 120.490 120.432 0.058 RESID 91 (E): HA 4.043 4.043 4.026 0.017 RESID 91 (E): C 178.410 178.410 178.569 -0.159 RESID 91 (E): CA 59.200 59.200 58.950 0.250 RESID 91 (E): CB 29.240 29.240 29.063 0.177 RESID 91 (E): H 8.580 8.580 8.370 0.210 RESID 92 (L): N 121.740 121.740 120.887 0.853 RESID 92 (L): HA 4.048 4.048 4.041 0.007 RESID 92 (L): C 178.630 178.630 178.469 0.161 RESID 92 (L): CA 57.690 57.690 57.480 0.210 RESID 92 (L): CB 41.820 41.820 41.798 0.022 RESID 92 (L): H 7.690 7.690 7.827 -0.137 RESID 93 (L): N 117.310 117.310 118.579 -1.269 RESID 93 (L): HA 3.881 3.881 3.814 0.067 RESID 93 (L): C 174.967 174.967 178.933 -3.966 RESID 93 (L): CA 57.940 57.940 58.321 -0.381 RESID 93 (L): CB 40.640 40.640 41.196 -0.556 RESID 93 (L): H 8.160 8.160 8.783 -0.623 RESID 94 (R): N 117.940 117.940 118.337 -0.397 RESID 94 (R): HA 4.120 4.120 4.160 -0.040 RESID 94 (R): C 177.870 177.870 177.911 -0.041 RESID 94 (R): CA 58.450 58.450 58.657 -0.207 RESID 94 (R): CB 30.370 30.370 29.914 0.456 RESID 94 (R): H 7.770 7.770 8.072 -0.302 RESID 95 (K): N 118.380 118.380 118.495 -0.115 RESID 95 (K): HA 4.160 4.160 4.171 -0.011 RESID 95 (K): C 177.730 177.730 178.364 -0.634 RESID 95 (K): CA 57.600 57.600 58.534 -0.934 RESID 95 (K): CB 32.770 32.770 32.895 -0.126 RESID 95 (K): H 7.640 7.640 7.484 0.156 RESID 96 (I): N 120.160 120.160 118.153 2.007 RESID 96 (I): HA 3.781 3.781 3.854 -0.074 RESID 96 (I): C 175.840 175.840 175.208 0.632 RESID 96 (I): CA 63.720 63.720 63.997 -0.277 RESID 96 (I): CB 38.670 38.670 38.645 0.025 RESID 96 (I): H 7.980 7.980 8.115 -0.135 RESID 97 (D): N 120.510 120.510 118.906 1.604 RESID 97 (D): HA 4.380 4.380 4.173 0.207 RESID 97 (D): C 173.580 173.580 173.938 -0.358 RESID 97 (D): CA 54.300 54.300 55.264 -0.964 RESID 97 (D): CB 39.490 39.490 39.964 -0.474 RESID 97 (D): H 8.160 8.160 8.032 0.128 RESID 98 (A): N 123.800 123.800 123.275 0.525 RESID 98 (A): HA 4.550 4.550 4.476 0.074 RESID 98 (A): CA 49.860 49.860 50.712 -0.852 RESID 98 (A): CB 21.070 21.070 20.305 0.765 RESID 98 (A): H 7.680 7.680 7.898 -0.218 RESID 99 (P): HA 4.370 4.370 4.483 -0.113 RESID 99 (P): C 174.760 174.760 175.390 -0.630 RESID 99 (P): CA 62.950 62.950 63.115 -0.165 RESID 99 (P): CB 32.310 32.310 32.355 -0.045 RESID 100 (V): N 120.490 120.490 121.493 -1.003 RESID 100 (V): HA 4.832 4.832 4.677 0.155 RESID 100 (V): C 176.650 176.650 175.447 1.203 RESID 100 (V): CA 60.450 60.450 61.343 -0.893 RESID 100 (V): CB 34.830 34.830 34.428 0.403 RESID 100 (V): H 8.270 8.270 8.210 0.060 RESID 101 (M): N 127.420 127.420 126.503 0.917 RESID 101 (M): HA 4.705 4.705 4.780 -0.075 RESID 101 (M): C 174.490 174.490 174.985 -0.495 RESID 101 (M): CA 54.730 54.730 53.276 1.454 RESID 101 (M): CB 34.560 34.560 33.194 1.366 RESID 101 (M): H 9.240 9.240 9.136 0.104 RESID 102 (A): N 128.590 128.590 128.566 0.024 RESID 102 (A): HA 4.608 4.608 5.052 -0.444 RESID 102 (A): C 177.935 177.935 177.558 0.377 RESID 102 (A): CA 51.930 51.930 51.608 0.322 RESID 102 (A): CB 19.040 19.040 20.000 -0.959 RESID 102 (A): H 8.760 8.760 8.578 0.182 RESID 103 (K): N 120.200 120.200 123.267 -3.067 RESID 103 (K): HA 4.284 4.284 4.927 -0.643 RESID 103 (K): CA 54.370 54.370 54.505 -0.135 RESID 103 (K): CB 34.190 34.190 32.230 1.960 RESID 103 (K): H 7.300 7.300 7.933 -0.633 RESID 104 (P): HA 4.611 4.611 4.562 0.049 RESID 104 (P): C 174.980 174.980 175.802 -0.822 RESID 104 (P): CA 62.626 62.626 62.483 0.143 RESID 104 (P): CB 33.867 33.867 32.397 1.470 RESID 105 (A): N 125.082 125.082 124.134 0.948 RESID 105 (A): HA 4.576 4.576 4.502 0.074 RESID 105 (A): C 176.890 176.890 175.695 1.195 RESID 105 (A): CA 51.177 51.177 51.479 -0.302 RESID 105 (A): CB 21.735 21.735 20.902 0.833 RESID 105 (A): H 8.668 8.668 8.046 0.622 RESID 106 (D): N 122.306 122.306 123.811 -1.505 RESID 106 (D): HA 4.636 4.636 4.590 0.046 RESID 106 (D): C 178.383 178.383 177.320 1.063 RESID 106 (D): CA 54.312 54.312 54.259 0.053 RESID 106 (D): CB 41.260 41.260 42.129 -0.869 RESID 106 (D): H 8.867 8.867 8.335 0.532 RESID 107 (T): N 119.540 119.540 118.504 1.036 RESID 107 (T): HA 3.573 3.573 4.043 -0.470 RESID 107 (T): C 176.393 176.393 176.024 0.369 RESID 107 (T): CA 65.940 65.940 64.961 0.979 RESID 107 (T): CB 68.191 68.191 68.620 -0.429 RESID 107 (T): H 8.658 8.658 8.508 0.150 RESID 108 (S): N 117.095 117.095 118.202 -1.107 RESID 108 (S): HA 4.140 4.140 4.065 0.075 RESID 108 (S): C 176.143 176.143 175.927 0.216 RESID 108 (S): CA 61.650 61.650 62.761 -1.111 RESID 108 (S): CB 62.450 62.450 62.669 -0.219 RESID 108 (S): H 8.480 8.480 8.491 -0.011 RESID 109 (D): N 122.520 122.520 122.995 -0.475 RESID 109 (D): HA 4.400 4.400 4.344 0.056 RESID 109 (D): C 178.499 178.499 178.353 0.146 RESID 109 (D): CA 56.990 56.990 57.745 -0.755 RESID 109 (D): CB 40.560 40.560 40.871 -0.311 RESID 109 (D): H 7.350 7.350 7.579 -0.229 RESID 110 (V): N 120.210 120.210 119.772 0.438 RESID 110 (V): HA 3.262 3.262 3.531 -0.269 RESID 110 (V): C 176.535 176.535 177.798 -1.263 RESID 110 (V): CA 66.090 66.090 65.936 0.154 RESID 110 (V): CB 31.400 31.400 31.367 0.033 RESID 110 (V): H 7.440 7.440 7.828 -0.388 RESID 111 (A): N 118.790 118.790 121.859 -3.069 RESID 111 (A): HA 3.264 3.264 2.710 0.554 RESID 111 (A): C 179.030 179.030 179.100 -0.070 RESID 111 (A): CA 54.590 54.590 54.773 -0.182 RESID 111 (A): CB 16.480 16.480 17.469 -0.989 RESID 111 (A): H 7.610 7.610 7.857 -0.247 RESID 112 (K): N 115.540 115.540 118.344 -2.804 RESID 112 (K): HA 3.750 3.750 3.911 -0.161 RESID 112 (K): C 179.470 179.470 179.229 0.241 RESID 112 (K): CA 60.020 60.020 59.741 0.279 RESID 112 (K): CB 32.680 32.680 32.247 0.433 RESID 112 (K): H 7.840 7.840 7.983 -0.143 RESID 113 (R): N 118.590 118.590 117.651 0.939 RESID 113 (R): HA 4.021 4.021 4.297 -0.276 RESID 113 (R): C 179.120 179.120 178.550 0.570 RESID 113 (R): CA 58.180 58.180 58.270 -0.090 RESID 113 (R): CB 29.530 29.530 29.742 -0.212 RESID 113 (R): H 7.860 7.860 8.136 -0.276 RESID 114 (A): N 120.520 120.520 122.059 -1.539 RESID 114 (A): HA 4.046 4.046 4.277 -0.231 RESID 114 (A): C 179.280 179.280 179.897 -0.617 RESID 114 (A): CA 55.070 55.070 54.765 0.305 RESID 114 (A): CB 17.920 17.920 19.174 -1.254 RESID 114 (A): H 8.190 8.190 7.510 0.680 RESID 115 (L): N 115.820 115.820 119.052 -3.232 RESID 115 (L): HA 4.225 4.225 4.098 0.127 RESID 115 (L): C 180.490 180.490 179.537 0.953 RESID 115 (L): CA 57.600 57.600 57.396 0.204 RESID 115 (L): CB 40.590 40.590 41.892 -1.302 RESID 115 (L): H 8.320 8.320 8.617 -0.297 RESID 116 (E): N 119.789 119.789 119.524 0.265 RESID 116 (E): HA 4.109 4.109 4.103 0.006 RESID 116 (E): C 178.790 178.790 178.656 0.134 RESID 116 (E): CA 58.625 58.625 58.897 -0.272 RESID 116 (E): CB 29.548 29.548 29.006 0.542 RESID 116 (E): H 7.904 7.904 8.355 -0.451 RESID 117 (M): N 116.426 116.426 117.003 -0.577 RESID 117 (M): HA 4.245 4.245 4.361 -0.116 RESID 117 (M): C 176.890 176.890 176.813 0.077 RESID 117 (M): CA 57.638 57.638 57.164 0.474 RESID 117 (M): CB 33.467 33.467 32.911 0.556 RESID 117 (M): H 7.712 7.712 7.708 0.004 RESID 118 (C): N 113.993 113.993 117.853 -3.860 RESID 118 (C): HA 4.699 4.699 4.478 0.221 RESID 118 (C): C 174.750 174.750 175.652 -0.902 RESID 118 (C): CA 58.541 58.541 58.541 0.000 RESID 118 (C): CB 28.552 28.552 27.366 1.186 RESID 118 (C): H 7.428 7.428 7.496 -0.068 RESID 119 (G): N 109.823 109.823 107.380 2.443 RESID 119 (G): C 174.660 174.660 174.381 0.279 RESID 119 (G): CA 45.709 45.709 44.439 1.270 RESID 119 (G): H 8.056 8.056 7.202 0.854 RESID 120 (G): N 108.821 108.821 106.601 2.220 RESID 120 (G): C 173.790 173.790 175.109 -1.319 RESID 120 (G): CA 45.326 45.326 45.151 0.175 RESID 120 (G): H 8.301 8.301 8.335 -0.034 RESID 121 (D): N 120.383 120.383 119.116 1.267 RESID 121 (D): HA 4.591 4.591 4.655 -0.064 RESID 121 (D): C 176.160 176.160 176.009 0.151 RESID 121 (D): CA 54.313 54.313 53.039 1.274 RESID 121 (D): CB 41.079 41.079 40.706 0.373 RESID 121 (D): H 8.438 8.438 8.161 0.277 RESID 122 (K): N 121.450 121.450 122.151 -0.701 RESID 122 (K): HA 4.350 4.350 4.345 0.005 RESID 122 (K): C 177.184 177.184 176.688 0.496 RESID 122 (K): CA 55.890 55.890 56.161 -0.271 RESID 122 (K): CB 33.190 33.190 32.256 0.934 RESID 122 (K): H 8.258 8.258 7.756 0.502 RESID 123 (E): N 123.560 123.560 127.486 -3.926 RESID 123 (E): HA 4.550 4.550 4.583 -0.033 RESID 123 (E): CA 54.470 54.470 53.863 0.607 RESID 123 (E): CB 29.640 29.640 29.907 -0.267 RESID 123 (E): H 8.420 8.420 8.463 -0.043 RESID 124 (P): HA 4.384 4.384 4.270 0.114 RESID 124 (P): C 175.770 175.770 175.436 0.334 RESID 124 (P): CA 63.350 63.350 63.503 -0.153 RESID 124 (P): CB 32.300 32.300 31.280 1.020 N HA C CA CB H RESID 3 (M): 2.975 -0.084 -0.940 0.253 -0.552 0.208 RESID 4 (G): 0.060 ----- -1.030 -0.003 ----- 0.113 RESID 5 (M): -1.284 -0.001 ----- -0.295 -0.437 0.335 RESID 6 (P): ----- -0.008 -1.188 0.543 0.014 ----- RESID 7 (K): -2.227 0.432 0.139 -0.415 1.121 0.799 RESID 8 (V): -1.640 -0.340 0.464 -0.578 1.970 -0.228 RESID 9 (L): -2.968 0.410 -0.497 -0.085 1.143 -0.787 RESID 10 (V): -0.626 0.222 -1.247 -1.012 1.829 -0.270 RESID 11 (L): -1.207 0.179 -0.923 -0.795 3.699 -0.792 RESID 12 (E): 3.139 -0.282 -1.492 1.005 -0.850 0.030 RESID 13 (D): -3.002 0.099 -0.769 0.108 -1.163 0.085 RESID 14 (E): 6.197 0.194 ----- 0.444 -0.237 1.769 RESID 15 (P): ----- 0.094 0.944 -0.073 0.622 ----- RESID 16 (L): 0.371 0.000 0.759 0.145 0.326 0.610 RESID 17 (I): -1.514 0.178 0.342 -1.581 -0.834 -0.698 RESID 18 (A): -1.025 -0.179 -0.385 0.359 -0.052 -0.526 RESID 19 (M): -2.655 0.107 -0.843 -0.864 0.128 -0.319 RESID 20 (N): -1.429 -0.061 1.383 -0.065 -0.438 -0.162 RESID 21 (L): 0.267 0.019 -1.016 -0.281 0.722 -0.265 RESID 22 (Q): 1.590 -0.021 -0.551 1.073 -1.594 0.449 RESID 23 (Y): -0.918 0.076 -0.205 0.228 -0.773 0.181 RESID 24 (A): -1.686 0.065 1.519 0.075 0.003 -0.482 RESID 25 (F): -2.246 -0.171 0.617 0.846 0.570 -0.403 RESID 26 (E): 1.714 -0.023 2.055 0.747 -0.508 0.422 RESID 27 (D): 1.425 0.000 0.312 0.140 -0.195 0.333 RESID 28 (E): -1.123 -0.082 -0.415 -0.516 0.324 -0.445 RESID 29 (G): -0.724 ----- 0.153 0.219 ----- 0.020 RESID 30 (A): 0.192 -0.457 0.516 0.119 -0.354 0.148 RESID 31 (E): 1.345 -0.124 0.568 1.119 -0.409 0.115 RESID 32 (V): -0.176 -0.038 -0.311 0.643 0.560 0.468 RESID 33 (V): 1.829 -0.098 -0.880 0.248 -0.342 -0.031 RESID 34 (V): -0.250 0.415 0.119 -0.178 0.626 0.003 RESID 35 (A): 0.508 -0.378 -1.410 -0.630 0.211 0.530 RESID 36 (A): -1.667 0.051 0.252 -0.815 2.076 -0.250 RESID 37 (T): -3.575 0.051 -1.002 -2.002 1.190 -0.285 RESID 38 (C): 1.059 -0.358 -0.848 0.840 -1.223 0.566 RESID 39 (E): -2.866 -0.063 0.458 0.626 -0.213 0.462 RESID 40 (Q): -0.161 0.117 -2.248 -0.664 0.378 -0.201 RESID 41 (A): -0.351 -0.220 -1.201 -0.072 1.416 0.323 RESID 42 (L): -1.353 0.003 0.975 0.522 -0.313 -0.166 RESID 43 (K): 0.392 0.076 -0.495 0.138 0.139 -0.589 RESID 44 (S): -0.937 -0.060 -0.631 1.196 0.162 -0.170 RESID 45 (L): -2.782 0.096 -0.560 -0.754 1.224 -0.366 RESID 46 (A): 1.152 -0.013 -0.732 -0.143 -0.275 -0.052 RESID 47 (D): -3.571 0.069 -0.550 -0.905 0.531 -0.743 RESID 48 (N): -0.825 0.076 ----- 0.392 1.807 -0.427 RESID 49 (P): ----- -0.071 -0.559 -0.119 -1.125 ----- RESID 50 (I): -0.920 -0.050 -1.578 -2.281 1.623 -0.408 RESID 51 (D): -3.471 -0.112 -0.523 1.041 0.938 0.453 RESID 52 (V): -1.953 -0.230 -1.883 -0.142 -2.055 -0.018 RESID 53 (A): -1.254 0.451 -0.003 -0.660 2.894 -0.547 RESID 54 (V): 2.958 -0.575 -0.306 0.848 0.433 -0.220 RESID 55 (L): -3.590 0.200 0.559 -0.318 -1.196 -0.047 RESID 56 (D): -0.604 0.812 -1.964 0.027 0.780 -0.481 RESID 57 (V): -4.563 0.252 -0.492 2.033 1.409 -1.494 RESID 58 (N): -4.495 -0.274 -1.851 1.795 0.829 0.355 RESID 59 (L): 10.068 0.400 -2.114 -2.439 -0.944 0.227 RESID 60 (G): 5.035 ----- ----- -0.471 ----- 0.172 RESID 61 (P): ----- 0.104 0.859 -0.135 -0.053 ----- RESID 62 (K): 1.462 0.073 0.259 -0.743 -0.103 0.854 RESID 63 (S): -3.301 0.354 -0.492 -1.149 1.640 -0.370 RESID 64 (H): 4.845 0.970 0.881 0.142 1.313 0.005 RESID 65 (C): -9.149 -0.132 1.076 -0.126 3.275 -0.178 RESID 66 (G): 7.129 ----- ----- 2.752 ----- 2.934 RESID 67 (P): ----- 0.118 1.372 0.038 1.625 ----- RESID 68 (V): -1.323 -0.097 -1.259 -1.777 0.285 -0.596 RESID 69 (A): 0.368 -0.213 0.126 0.018 0.121 -0.212 RESID 70 (D): -2.515 0.014 0.254 0.100 -0.282 0.288 RESID 71 (A): 0.285 0.031 0.847 0.046 0.372 -0.696 RESID 72 (L): 0.777 -0.028 0.069 0.731 -0.817 -0.024 RESID 73 (K): 1.271 0.281 1.854 0.597 0.588 0.245 RESID 74 (Q): 1.057 -0.034 -0.120 0.536 -0.307 -0.031 RESID 75 (R): 0.352 -0.095 -0.669 0.492 1.516 -0.572 RESID 76 (A): 1.146 -0.054 -0.974 0.345 -0.508 0.751 RESID 77 (I): 2.090 0.191 ----- -0.200 0.845 -0.145 RESID 78 (P): ----- -0.116 -0.737 -0.127 0.624 ----- RESID 79 (F): -6.567 0.214 -0.695 -0.115 -0.129 -0.413 RESID 80 (I): -5.429 -0.055 -0.418 -0.872 0.817 -0.652 RESID 81 (L): -2.449 0.375 -0.631 0.001 3.343 -0.168 RESID 82 (H): -0.542 0.399 -1.722 -1.329 1.104 0.208 RESID 83 (T): -5.701 0.382 -0.343 -1.354 -2.312 -0.422 RESID 84 (G): 6.285 ----- -0.197 0.520 ----- -0.414 RESID 85 (D): 0.812 0.052 0.820 -0.182 1.426 0.580 RESID 86 (L): 1.274 -0.187 0.690 0.274 -0.496 0.313 RESID 87 (D): -1.076 0.068 -0.657 -1.218 0.720 -0.002 RESID 88 (R): 1.968 -0.096 0.708 1.157 0.681 -0.273 RESID 89 (H): -0.260 0.240 0.166 0.561 -0.799 0.299 RESID 90 (G): -0.203 ----- 0.514 0.879 ----- -0.120 RESID 91 (E): 0.058 0.017 -0.159 0.250 0.177 0.210 RESID 92 (L): 0.853 0.007 0.161 0.210 0.022 -0.137 RESID 93 (L): -1.269 0.067 -3.966 -0.381 -0.556 -0.623 RESID 94 (R): -0.397 -0.040 -0.041 -0.207 0.456 -0.302 RESID 95 (K): -0.115 -0.011 -0.634 -0.934 -0.126 0.156 RESID 96 (I): 2.007 -0.074 0.632 -0.277 0.025 -0.135 RESID 97 (D): 1.604 0.207 -0.358 -0.964 -0.474 0.128 RESID 98 (A): 0.525 0.074 ----- -0.852 0.765 -0.218 RESID 99 (P): ----- -0.113 -0.630 -0.165 -0.045 ----- RESID 100 (V): -1.003 0.155 1.203 -0.893 0.403 0.060 RESID 101 (M): 0.917 -0.075 -0.495 1.454 1.366 0.104 RESID 102 (A): 0.024 -0.444 0.377 0.322 -0.959 0.182 RESID 103 (K): -3.067 -0.643 ----- -0.135 1.960 -0.633 RESID 104 (P): ----- 0.049 -0.822 0.143 1.470 ----- RESID 105 (A): 0.948 0.074 1.195 -0.302 0.833 0.622 RESID 106 (D): -1.505 0.046 1.063 0.053 -0.869 0.532 RESID 107 (T): 1.036 -0.470 0.369 0.979 -0.429 0.150 RESID 108 (S): -1.107 0.075 0.216 -1.111 -0.219 -0.011 RESID 109 (D): -0.475 0.056 0.146 -0.755 -0.311 -0.229 RESID 110 (V): 0.438 -0.269 -1.263 0.154 0.033 -0.388 RESID 111 (A): -3.069 0.554 -0.070 -0.182 -0.989 -0.247 RESID 112 (K): -2.804 -0.161 0.241 0.279 0.433 -0.143 RESID 113 (R): 0.939 -0.276 0.570 -0.090 -0.212 -0.276 RESID 114 (A): -1.539 -0.231 -0.617 0.305 -1.254 0.680 RESID 115 (L): -3.232 0.127 0.953 0.204 -1.302 -0.297 RESID 116 (E): 0.265 0.006 0.134 -0.272 0.542 -0.451 RESID 117 (M): -0.577 -0.116 0.077 0.474 0.556 0.004 RESID 118 (C): -3.860 0.221 -0.902 0.000 1.186 -0.068 RESID 119 (G): 2.443 ----- 0.279 1.270 ----- 0.854 RESID 120 (G): 2.220 ----- -1.319 0.175 ----- -0.034 RESID 121 (D): 1.267 -0.064 0.151 1.274 0.373 0.277 RESID 122 (K): -0.701 0.005 0.496 -0.271 0.934 0.502 RESID 123 (E): -3.926 -0.033 ----- 0.607 -0.267 -0.043 RESID 124 (P): ----- 0.114 0.334 -0.153 1.020 ----- DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 114 Average Difference: 0.364 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 131 Average Difference: -0.020 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 114 Average Difference: 0.196 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.803 ppm Count: 123 Average Difference: 0.015 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 115 Average Difference: -0.313 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 114 Average Difference: 0.017 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 124.944 -1.521 RESID 2 (A): HA 4.357 4.357 4.229 0.128 RESID 2 (A): C 177.811 177.811 178.809 -0.998 RESID 2 (A): CA 52.652 52.652 53.806 -1.154 RESID 2 (A): CB 19.488 19.488 19.027 0.461 RESID 2 (A): H 7.983 7.983 8.508 -0.525 RESID 3 (M): N 119.390 119.390 116.932 2.458 RESID 3 (M): HA 4.482 4.482 4.600 -0.118 RESID 3 (M): C 176.569 176.569 176.182 0.387 RESID 3 (M): CA 55.570 55.570 56.528 -0.958 RESID 3 (M): CB 32.900 32.900 33.598 -0.698 RESID 3 (M): H 8.570 8.570 8.569 0.001 RESID 4 (G): N 110.130 110.130 107.404 2.726 RESID 4 (G): C 173.630 173.630 173.407 0.223 RESID 4 (G): CA 45.270 45.270 44.549 0.721 RESID 4 (G): H 8.370 8.370 7.427 0.943 RESID 5 (M): N 121.570 121.570 121.626 -0.056 RESID 5 (M): HA 4.780 4.780 4.753 0.027 RESID 5 (M): CA 53.630 53.630 52.601 1.029 RESID 5 (M): CB 33.140 33.140 32.069 1.071 RESID 5 (M): H 8.210 8.210 8.392 -0.182 RESID 6 (P): HA 4.505 4.505 4.536 -0.031 RESID 6 (P): C 174.520 174.520 175.865 -1.345 RESID 6 (P): CA 62.980 62.980 62.420 0.559 RESID 6 (P): CB 32.400 32.400 32.332 0.068 RESID 7 (K): N 123.443 123.443 125.847 -2.404 RESID 7 (K): HA 5.000 5.000 4.519 0.481 RESID 7 (K): C 175.920 175.920 175.761 0.159 RESID 7 (K): CA 54.911 54.911 55.427 -0.516 RESID 7 (K): CB 33.635 33.635 32.493 1.142 RESID 7 (K): H 9.675 9.675 9.394 0.281 RESID 8 (V): N 125.859 125.859 127.557 -1.698 RESID 8 (V): HA 4.723 4.723 5.070 -0.347 RESID 8 (V): C 174.630 174.630 174.205 0.425 RESID 8 (V): CA 59.726 59.726 60.297 -0.571 RESID 8 (V): CB 34.991 34.991 32.955 2.036 RESID 8 (V): H 8.851 8.851 9.066 -0.215 RESID 9 (L): N 127.114 127.114 130.229 -3.115 RESID 9 (L): HA 5.190 5.190 4.862 0.328 RESID 9 (L): C 174.090 174.090 174.706 -0.616 RESID 9 (L): CA 53.090 53.090 53.094 -0.004 RESID 9 (L): CB 45.007 45.007 43.748 1.259 RESID 9 (L): H 7.881 7.881 8.557 -0.676 RESID 10 (V): N 128.024 128.024 128.714 -0.690 RESID 10 (V): HA 4.647 4.647 4.547 0.100 RESID 10 (V): C 172.900 172.900 174.199 -1.299 RESID 10 (V): CA 61.206 61.206 62.178 -0.973 RESID 10 (V): CB 34.541 34.541 32.851 1.690 RESID 10 (V): H 8.952 8.952 9.276 -0.324 RESID 11 (L): N 128.979 128.979 130.118 -1.139 RESID 11 (L): HA 5.504 5.504 5.367 0.137 RESID 11 (L): C 174.450 174.450 175.323 -0.873 RESID 11 (L): CA 52.328 52.328 53.089 -0.761 RESID 11 (L): CB 45.000 45.000 41.424 3.576 RESID 11 (L): H 8.433 8.433 9.288 -0.855 RESID 12 (E): N 128.158 128.158 124.995 3.163 RESID 12 (E): HA 4.294 4.294 4.562 -0.268 RESID 12 (E): C 173.120 173.120 174.530 -1.410 RESID 12 (E): CA 56.964 56.964 56.107 0.857 RESID 12 (E): CB 32.201 32.201 33.214 -1.013 RESID 12 (E): H 8.532 8.532 8.536 -0.004 RESID 13 (D): N 123.077 123.077 126.036 -2.959 RESID 13 (D): HA 4.659 4.659 4.625 0.034 RESID 13 (D): C 176.090 176.090 176.818 -0.728 RESID 13 (D): CA 55.140 55.140 54.386 0.753 RESID 13 (D): CB 40.524 40.524 41.796 -1.272 RESID 13 (D): H 8.803 8.803 8.702 0.101 RESID 14 (E): N 126.685 126.685 120.709 5.976 RESID 14 (E): HA 4.809 4.809 4.642 0.167 RESID 14 (E): CA 54.574 54.574 54.099 0.475 RESID 14 (E): CB 29.310 29.310 29.589 -0.279 RESID 14 (E): H 10.077 10.077 8.244 1.833 RESID 15 (P): HA 4.273 4.273 4.185 0.088 RESID 15 (P): C 179.110 179.110 177.564 1.546 RESID 15 (P): CA 65.472 65.472 65.647 -0.175 RESID 15 (P): CB 32.462 32.462 31.688 0.774 RESID 16 (L): N 118.358 118.358 119.183 -0.825 RESID 16 (L): HA 4.131 4.131 4.165 -0.034 RESID 16 (L): C 179.260 179.260 178.337 0.923 RESID 16 (L): CA 58.306 58.306 57.943 0.363 RESID 16 (L): CB 41.731 41.731 41.211 0.520 RESID 16 (L): H 8.851 8.851 7.879 0.972 RESID 17 (I): N 117.680 117.680 119.738 -2.058 RESID 17 (I): HA 3.832 3.832 3.689 0.143 RESID 17 (I): C 178.230 178.230 177.949 0.281 RESID 17 (I): CA 63.344 63.344 64.802 -1.458 RESID 17 (I): CB 36.564 36.564 37.083 -0.519 RESID 17 (I): H 6.886 6.886 7.491 -0.605 RESID 18 (A): N 122.321 122.321 122.884 -0.563 RESID 18 (A): HA 3.720 3.720 3.957 -0.237 RESID 18 (A): C 178.900 178.900 179.363 -0.463 RESID 18 (A): CA 55.890 55.890 55.618 0.272 RESID 18 (A): CB 18.165 18.165 18.190 -0.025 RESID 18 (A): H 7.988 7.988 8.529 -0.541 RESID 19 (M): N 115.807 115.807 117.942 -2.135 RESID 19 (M): HA 3.999 3.999 3.985 0.014 RESID 19 (M): C 177.180 177.180 178.088 -0.908 RESID 19 (M): CA 58.144 58.144 58.916 -0.772 RESID 19 (M): CB 32.852 32.852 32.675 0.177 RESID 19 (M): H 8.204 8.204 8.339 -0.135 RESID 20 (N): N 117.843 117.843 119.272 -1.429 RESID 20 (N): HA 4.545 4.545 4.747 -0.202 RESID 20 (N): C 179.590 179.590 178.280 1.310 RESID 20 (N): CA 56.222 56.222 56.348 -0.126 RESID 20 (N): CB 38.005 38.005 38.649 -0.644 RESID 20 (N): H 7.839 7.839 8.227 -0.388 RESID 21 (L): N 121.749 121.749 121.228 0.521 RESID 21 (L): HA 4.055 4.055 4.055 0.000 RESID 21 (L): C 177.750 177.750 178.653 -0.903 RESID 21 (L): CA 58.268 58.268 58.377 -0.109 RESID 21 (L): CB 42.605 42.605 41.915 0.690 RESID 21 (L): H 8.601 8.601 8.780 -0.179 RESID 22 (Q): N 120.991 120.991 119.607 1.384 RESID 22 (Q): HA 3.935 3.935 3.953 -0.018 RESID 22 (Q): C 178.070 178.070 178.521 -0.451 RESID 22 (Q): CA 60.463 60.463 59.486 0.977 RESID 22 (Q): CB 26.902 26.902 28.528 -1.626 RESID 22 (Q): H 8.749 8.749 8.190 0.559 RESID 23 (Y): N 117.446 117.446 118.826 -1.380 RESID 23 (Y): HA 4.517 4.517 4.366 0.151 RESID 23 (Y): C 178.210 178.210 178.408 -0.198 RESID 23 (Y): CA 59.425 59.425 60.952 -1.527 RESID 23 (Y): CB 36.975 36.975 37.859 -0.884 RESID 23 (Y): H 8.450 8.450 8.533 -0.083 RESID 24 (A): N 121.627 121.627 122.420 -0.793 RESID 24 (A): HA 4.100 4.100 4.028 0.072 RESID 24 (A): C 180.910 180.910 179.380 1.530 RESID 24 (A): CA 55.060 55.060 54.880 0.180 RESID 24 (A): CB 18.070 18.070 18.110 -0.040 RESID 24 (A): H 7.765 7.765 7.911 -0.146 RESID 25 (F): N 115.589 115.589 118.073 -2.484 RESID 25 (F): HA 3.940 3.940 4.093 -0.153 RESID 25 (F): C 179.090 179.090 178.493 0.597 RESID 25 (F): CA 63.453 63.453 62.665 0.788 RESID 25 (F): CB 39.484 39.484 38.800 0.684 RESID 25 (F): H 8.348 8.348 8.745 -0.397 RESID 26 (E): N 121.198 121.198 119.636 1.562 RESID 26 (E): HA 4.429 4.429 4.363 0.066 RESID 26 (E): C 181.680 181.680 179.589 2.091 RESID 26 (E): CA 59.737 59.737 58.930 0.807 RESID 26 (E): CB 28.925 28.925 29.446 -0.521 RESID 26 (E): H 8.822 8.822 8.386 0.436 RESID 27 (D): N 121.846 121.846 119.808 2.038 RESID 27 (D): HA 4.468 4.468 4.502 -0.034 RESID 27 (D): C 177.880 177.880 177.788 0.092 RESID 27 (D): CA 56.996 56.996 56.594 0.402 RESID 27 (D): CB 40.640 40.640 40.978 -0.338 RESID 27 (D): H 8.424 8.424 8.066 0.358 RESID 28 (E): N 115.759 115.759 116.631 -0.872 RESID 28 (E): HA 4.331 4.331 4.432 -0.101 RESID 28 (E): C 176.460 176.460 177.039 -0.579 RESID 28 (E): CA 55.395 55.395 55.765 -0.370 RESID 28 (E): CB 30.264 30.264 29.795 0.469 RESID 28 (E): H 7.170 7.170 7.680 -0.510 RESID 29 (G): N 106.899 106.899 107.588 -0.689 RESID 29 (G): C 173.160 173.160 173.071 0.089 RESID 29 (G): CA 45.589 45.589 45.434 0.156 RESID 29 (G): H 7.889 7.889 8.032 -0.143 RESID 30 (A): N 121.007 121.007 121.076 -0.069 RESID 30 (A): HA 4.680 4.680 5.197 -0.517 RESID 30 (A): C 175.880 175.880 175.373 0.507 RESID 30 (A): CA 50.666 50.666 50.529 0.137 RESID 30 (A): CB 21.882 21.882 22.203 -0.321 RESID 30 (A): H 7.743 7.743 7.619 0.124 RESID 31 (E): N 120.065 120.065 118.797 1.268 RESID 31 (E): HA 4.664 4.664 4.786 -0.122 RESID 31 (E): C 175.430 175.430 174.458 0.972 RESID 31 (E): CA 55.136 55.136 54.391 0.745 RESID 31 (E): CB 32.126 32.126 32.848 -0.722 RESID 31 (E): H 8.595 8.595 8.776 -0.181 RESID 32 (V): N 123.414 123.414 124.221 -0.807 RESID 32 (V): HA 4.787 4.787 4.827 -0.040 RESID 32 (V): C 175.290 175.290 175.335 -0.045 RESID 32 (V): CA 60.802 60.802 60.773 0.029 RESID 32 (V): CB 34.991 34.991 34.552 0.439 RESID 32 (V): H 8.872 8.872 8.228 0.644 RESID 33 (V): N 128.158 128.158 127.599 0.559 RESID 33 (V): HA 4.226 4.226 4.399 -0.173 RESID 33 (V): C 173.830 173.830 174.443 -0.613 RESID 33 (V): CA 60.990 60.990 60.683 0.307 RESID 33 (V): CB 33.736 33.736 34.335 -0.599 RESID 33 (V): H 9.042 9.042 9.077 -0.035 RESID 34 (V): N 126.239 126.239 126.417 -0.178 RESID 34 (V): HA 4.751 4.751 4.526 0.225 RESID 34 (V): C 175.100 175.100 175.100 0.000 RESID 34 (V): CA 61.389 61.389 61.435 -0.046 RESID 34 (V): CB 33.193 33.193 32.922 0.271 RESID 34 (V): H 8.522 8.522 8.483 0.039 RESID 35 (A): N 129.955 129.955 129.835 0.120 RESID 35 (A): HA 4.682 4.682 4.769 -0.087 RESID 35 (A): C 174.380 174.380 175.668 -1.288 RESID 35 (A): CA 50.154 50.154 50.822 -0.668 RESID 35 (A): CB 22.922 22.922 22.490 0.432 RESID 35 (A): H 9.388 9.388 9.097 0.291 RESID 36 (A): N 121.011 121.011 122.938 -1.927 RESID 36 (A): HA 4.632 4.632 4.625 0.007 RESID 36 (A): C 176.490 176.490 176.479 0.011 RESID 36 (A): CA 51.778 51.778 52.966 -1.188 RESID 36 (A): CB 21.506 21.506 19.402 2.103 RESID 36 (A): H 8.539 8.539 8.552 -0.013 RESID 37 (T): N 102.880 102.880 106.590 -3.710 RESID 37 (T): HA 4.620 4.620 4.502 0.118 RESID 37 (T): C 174.710 174.710 175.244 -0.534 RESID 37 (T): CA 57.520 57.520 59.859 -2.339 RESID 37 (T): CB 72.972 72.972 72.133 0.839 RESID 37 (T): H 7.019 7.019 7.270 -0.251 RESID 38 (C): N 120.553 120.553 120.623 -0.070 RESID 38 (C): HA 3.677 3.677 4.132 -0.455 RESID 38 (C): C 176.020 176.020 176.914 -0.894 RESID 38 (C): CA 63.179 63.179 63.280 -0.101 RESID 38 (C): CB 26.317 26.317 28.039 -1.722 RESID 38 (C): H 9.398 9.398 8.818 0.580 RESID 39 (E): N 118.521 118.521 120.849 -2.328 RESID 39 (E): HA 3.829 3.829 3.958 -0.129 RESID 39 (E): C 179.470 179.470 179.023 0.447 RESID 39 (E): CA 60.594 60.594 59.717 0.877 RESID 39 (E): CB 28.963 28.963 29.298 -0.335 RESID 39 (E): H 8.960 8.960 8.597 0.363 RESID 40 (Q): N 118.602 118.602 118.595 0.007 RESID 40 (Q): HA 4.021 4.021 4.019 0.002 RESID 40 (Q): C 176.211 176.211 178.331 -2.120 RESID 40 (Q): CA 58.306 58.306 58.616 -0.310 RESID 40 (Q): CB 28.925 28.925 28.527 0.398 RESID 40 (Q): H 7.855 7.855 8.083 -0.228 RESID 41 (A): N 122.395 122.395 123.588 -1.193 RESID 41 (A): HA 3.735 3.735 3.959 -0.224 RESID 41 (A): C 178.440 178.440 179.402 -0.962 RESID 41 (A): CA 55.178 55.178 55.272 -0.094 RESID 41 (A): CB 19.872 19.872 18.327 1.545 RESID 41 (A): H 8.009 8.009 7.544 0.465 RESID 42 (L): N 116.832 116.832 118.483 -1.651 RESID 42 (L): HA 3.875 3.875 3.823 0.052 RESID 42 (L): C 180.080 180.080 179.148 0.932 RESID 42 (L): CA 58.011 58.011 57.690 0.321 RESID 42 (L): CB 40.961 40.961 41.212 -0.251 RESID 42 (L): H 8.497 8.497 8.446 0.051 RESID 43 (K): N 121.087 121.087 119.962 1.125 RESID 43 (K): HA 4.065 4.065 3.873 0.192 RESID 43 (K): C 178.500 178.500 178.726 -0.226 RESID 43 (K): CA 59.256 59.256 59.762 -0.506 RESID 43 (K): CB 32.295 32.295 32.169 0.126 RESID 43 (K): H 7.593 7.593 7.954 -0.361 RESID 44 (S): N 115.150 115.150 115.471 -0.321 RESID 44 (S): HA 4.130 4.130 4.201 -0.071 RESID 44 (S): C 176.430 176.430 176.806 -0.376 RESID 44 (S): CA 62.900 62.900 61.288 1.612 RESID 44 (S): CB 62.900 62.900 63.102 -0.202 RESID 44 (S): H 8.100 8.100 8.005 0.095 RESID 45 (L): N 120.050 120.050 123.005 -2.955 RESID 45 (L): HA 4.121 4.121 4.042 0.079 RESID 45 (L): C 177.260 177.260 177.524 -0.264 RESID 45 (L): CA 56.770 56.770 57.724 -0.954 RESID 45 (L): CB 42.389 42.389 41.712 0.676 RESID 45 (L): H 8.050 8.050 8.466 -0.416 RESID 46 (A): N 119.940 119.940 120.113 -0.173 RESID 46 (A): HA 4.093 4.093 4.074 0.019 RESID 46 (A): C 179.310 179.310 179.765 -0.455 RESID 46 (A): CA 54.126 54.126 54.633 -0.507 RESID 46 (A): CB 18.412 18.412 18.288 0.124 RESID 46 (A): H 7.360 7.360 7.810 -0.450 RESID 47 (D): N 115.277 115.277 118.795 -3.518 RESID 47 (D): HA 4.610 4.610 4.630 -0.020 RESID 47 (D): C 175.930 175.930 176.846 -0.916 RESID 47 (D): CA 55.087 55.087 55.681 -0.594 RESID 47 (D): CB 42.364 42.364 41.993 0.371 RESID 47 (D): H 7.583 7.583 8.284 -0.701 RESID 48 (N): N 116.977 116.977 117.004 -0.027 RESID 48 (N): HA 5.219 5.219 5.132 0.087 RESID 48 (N): CA 51.096 51.096 51.075 0.021 RESID 48 (N): CB 42.381 42.381 39.903 2.478 RESID 48 (N): H 7.727 7.727 8.385 -0.658 RESID 49 (P): HA 4.551 4.551 4.611 -0.060 RESID 49 (P): C 174.890 174.890 175.444 -0.554 RESID 49 (P): CA 62.093 62.093 62.212 -0.119 RESID 49 (P): CB 29.940 29.940 31.122 -1.182 RESID 50 (I): N 122.280 122.280 123.449 -1.169 RESID 50 (I): HA 3.908 3.908 3.972 -0.064 RESID 50 (I): C 174.840 174.840 176.418 -1.578 RESID 50 (I): CA 58.580 58.580 60.812 -2.232 RESID 50 (I): CB 38.850 38.850 37.328 1.522 RESID 50 (I): H 7.420 7.420 7.838 -0.418 RESID 51 (D): N 123.770 123.770 127.298 -3.528 RESID 51 (D): HA 4.749 4.749 4.821 -0.072 RESID 51 (D): C 175.114 175.114 175.807 -0.693 RESID 51 (D): CA 56.930 56.930 56.050 0.880 RESID 51 (D): CB 44.360 44.360 43.001 1.359 RESID 51 (D): H 9.310 9.310 8.836 0.474 RESID 52 (V): N 114.454 114.454 116.801 -2.347 RESID 52 (V): HA 4.874 4.874 4.822 0.052 RESID 52 (V): C 171.129 171.129 173.165 -2.036 RESID 52 (V): CA 59.850 59.850 60.030 -0.180 RESID 52 (V): CB 32.980 32.980 35.053 -2.073 RESID 52 (V): H 7.580 7.580 7.630 -0.050 RESID 53 (A): N 124.620 124.620 126.798 -2.178 RESID 53 (A): HA 5.665 5.665 4.911 0.754 RESID 53 (A): C 175.100 175.100 174.597 0.503 RESID 53 (A): CA 49.810 49.810 50.485 -0.675 RESID 53 (A): CB 25.750 25.750 22.733 3.018 RESID 53 (A): H 7.780 7.780 8.949 -1.169 RESID 54 (V): N 118.950 118.950 119.314 -0.364 RESID 54 (V): HA 4.647 4.647 4.911 -0.264 RESID 54 (V): C 174.020 174.020 173.652 0.368 RESID 54 (V): CA 61.580 61.580 61.598 -0.018 RESID 54 (V): CB 34.320 34.320 36.417 -2.097 RESID 54 (V): H 8.730 8.730 8.838 -0.108 RESID 55 (L): N 124.820 124.820 129.777 -4.957 RESID 55 (L): HA 4.953 4.953 4.761 0.192 RESID 55 (L): C 176.110 176.110 174.879 1.231 RESID 55 (L): CA 53.540 53.540 53.916 -0.376 RESID 55 (L): CB 42.690 42.690 45.064 -2.374 RESID 55 (L): H 9.240 9.240 9.432 -0.192 RESID 56 (D): N 124.220 124.220 124.811 -0.591 RESID 56 (D): HA 5.629 5.629 4.859 0.770 RESID 56 (D): C 174.460 174.460 176.293 -1.833 RESID 56 (D): CA 52.930 52.930 52.975 -0.045 RESID 56 (D): CB 43.400 43.400 42.069 1.331 RESID 56 (D): H 8.360 8.360 8.778 -0.418 RESID 57 (V): N 119.581 119.581 125.873 -6.292 RESID 57 (V): HA 4.239 4.239 3.712 0.527 RESID 57 (V): C 175.480 175.480 176.199 -0.719 RESID 57 (V): CA 64.564 64.564 64.314 0.250 RESID 57 (V): CB 32.520 32.520 32.117 0.403 RESID 57 (V): H 7.022 7.022 8.558 -1.536 RESID 58 (N): N 114.490 114.490 117.072 -2.582 RESID 58 (N): HA 4.693 4.693 4.737 -0.044 RESID 58 (N): C 173.400 173.400 175.412 -2.012 RESID 58 (N): CA 53.570 53.570 51.589 1.981 RESID 58 (N): CB 38.820 38.820 37.715 1.105 RESID 58 (N): H 8.600 8.600 8.444 0.156 RESID 59 (L): N 130.670 130.670 119.742 10.928 RESID 59 (L): HA 4.647 4.647 4.092 0.555 RESID 59 (L): C 175.340 175.340 177.407 -2.067 RESID 59 (L): CA 53.550 53.550 56.197 -2.647 RESID 59 (L): CB 41.430 41.430 42.365 -0.935 RESID 59 (L): H 8.260 8.260 7.561 0.699 RESID 60 (G): N 109.030 109.030 103.830 5.200 RESID 60 (G): CA 44.610 44.610 45.245 -0.635 RESID 60 (G): H 7.860 7.860 7.628 0.232 RESID 61 (P): HA 4.385 4.385 4.293 0.092 RESID 61 (P): C 177.960 177.960 177.413 0.547 RESID 61 (P): CA 64.888 64.888 64.976 -0.088 RESID 61 (P): CB 32.070 32.070 32.345 -0.275 RESID 62 (K): N 115.984 115.984 114.422 1.562 RESID 62 (K): HA 4.524 4.524 4.448 0.076 RESID 62 (K): C 175.810 175.810 176.225 -0.415 RESID 62 (K): CA 55.444 55.444 56.548 -1.104 RESID 62 (K): CB 33.216 33.216 33.492 -0.276 RESID 62 (K): H 8.625 8.625 8.036 0.589 RESID 63 (S): N 113.432 113.432 116.777 -3.345 RESID 63 (S): HA 4.609 4.609 4.266 0.343 RESID 63 (S): C 172.560 172.560 172.771 -0.211 RESID 63 (S): CA 57.715 57.715 59.342 -1.627 RESID 63 (S): CB 64.866 64.866 63.399 1.467 RESID 63 (S): H 7.389 7.389 7.967 -0.578 RESID 64 (H): N 122.580 122.580 118.556 4.024 RESID 64 (H): HA 5.833 5.833 5.043 0.790 RESID 64 (H): C 176.210 176.210 175.137 1.073 RESID 64 (H): CA 54.006 54.006 53.729 0.277 RESID 64 (H): CB 34.092 34.092 32.616 1.476 RESID 64 (H): H 7.762 7.762 7.721 0.041 RESID 65 (C): N 111.478 111.478 122.158 -10.680 RESID 65 (C): HA 4.342 4.342 4.538 -0.196 RESID 65 (C): C 175.881 175.881 174.761 1.120 RESID 65 (C): CA 57.980 57.980 58.119 -0.139 RESID 65 (C): CB 29.790 29.790 26.416 3.374 RESID 65 (C): H 7.946 7.946 8.124 -0.178 RESID 66 (G): N 120.340 120.340 113.302 7.038 RESID 66 (G): CA 48.880 48.880 45.988 2.892 RESID 66 (G): H 11.290 11.290 8.211 3.079 RESID 67 (P): HA 4.386 4.386 4.212 0.174 RESID 67 (P): C 179.860 179.860 178.183 1.677 RESID 67 (P): CA 65.388 65.388 65.938 -0.550 RESID 67 (P): CB 32.970 32.970 31.521 1.449 RESID 68 (V): N 116.564 116.564 117.467 -0.903 RESID 68 (V): HA 3.494 3.494 3.567 -0.073 RESID 68 (V): C 176.350 176.350 177.468 -1.118 RESID 68 (V): CA 64.839 64.839 66.343 -1.504 RESID 68 (V): CB 31.396 31.396 31.067 0.330 RESID 68 (V): H 7.471 7.471 7.884 -0.413 RESID 69 (A): N 122.825 122.825 122.722 0.103 RESID 69 (A): HA 3.085 3.085 3.206 -0.121 RESID 69 (A): C 179.280 179.280 179.045 0.235 RESID 69 (A): CA 55.209 55.209 55.173 0.036 RESID 69 (A): CB 18.141 18.141 17.946 0.195 RESID 69 (A): H 7.880 7.880 7.481 0.399 RESID 70 (D): N 116.269 116.269 118.670 -2.401 RESID 70 (D): HA 4.314 4.314 4.298 0.016 RESID 70 (D): C 178.300 178.300 178.105 0.195 RESID 70 (D): CA 57.530 57.530 57.406 0.124 RESID 70 (D): CB 40.582 40.582 40.802 -0.220 RESID 70 (D): H 8.316 8.316 8.031 0.285 RESID 71 (A): N 122.771 122.771 122.406 0.365 RESID 71 (A): HA 4.045 4.045 4.065 -0.020 RESID 71 (A): C 180.700 180.700 179.849 0.851 RESID 71 (A): CA 55.062 55.062 55.006 0.056 RESID 71 (A): CB 18.675 18.675 18.360 0.315 RESID 71 (A): H 7.156 7.156 7.747 -0.591 RESID 72 (L): N 119.021 119.021 118.355 0.666 RESID 72 (L): HA 3.824 3.824 3.861 -0.037 RESID 72 (L): C 179.560 179.560 179.481 0.079 RESID 72 (L): CA 58.351 58.351 57.645 0.706 RESID 72 (L): CB 40.437 40.437 41.308 -0.871 RESID 72 (L): H 8.250 8.250 8.388 -0.138 RESID 73 (K): N 120.087 120.087 118.790 1.297 RESID 73 (K): HA 4.431 4.431 4.141 0.290 RESID 73 (K): C 181.310 181.310 179.637 1.673 RESID 73 (K): CA 59.307 59.307 59.090 0.217 RESID 73 (K): CB 32.404 32.404 31.951 0.453 RESID 73 (K): H 8.383 8.383 8.269 0.114 RESID 74 (Q): N 118.982 118.982 117.811 1.171 RESID 74 (Q): HA 4.074 4.074 4.091 -0.017 RESID 74 (Q): C 177.620 177.620 177.488 0.132 RESID 74 (Q): CA 58.834 58.834 58.380 0.454 RESID 74 (Q): CB 28.505 28.505 29.008 -0.503 RESID 74 (Q): H 8.015 8.015 7.984 0.031 RESID 75 (R): N 116.770 116.770 116.107 0.663 RESID 75 (R): HA 4.272 4.272 4.344 -0.072 RESID 75 (R): C 174.310 174.310 175.694 -1.384 RESID 75 (R): CA 55.950 55.950 55.738 0.212 RESID 75 (R): CB 31.780 31.780 30.648 1.132 RESID 75 (R): H 7.240 7.240 7.573 -0.333 RESID 76 (A): N 122.020 122.020 119.899 2.121 RESID 76 (A): HA 4.050 4.050 4.066 -0.016 RESID 76 (A): C 176.240 176.240 176.808 -0.568 RESID 76 (A): CA 53.170 53.170 52.840 0.330 RESID 76 (A): CB 16.650 16.650 16.826 -0.176 RESID 76 (A): H 8.065 8.065 7.445 0.620 RESID 77 (I): N 122.300 122.300 119.756 2.544 RESID 77 (I): HA 4.502 4.502 4.266 0.236 RESID 77 (I): CA 58.610 58.610 59.069 -0.459 RESID 77 (I): CB 40.000 40.000 38.565 1.435 RESID 77 (I): H 8.080 8.080 8.071 0.009 RESID 78 (P): HA 4.454 4.454 4.500 -0.046 RESID 78 (P): C 174.680 174.680 175.457 -0.777 RESID 78 (P): CA 62.622 62.622 62.765 -0.143 RESID 78 (P): CB 32.772 32.772 32.196 0.577 RESID 79 (F): N 109.800 109.800 116.203 -6.403 RESID 79 (F): HA 5.656 5.656 5.635 0.021 RESID 79 (F): C 172.780 172.780 173.688 -0.908 RESID 79 (F): CA 55.612 55.612 55.811 -0.199 RESID 79 (F): CB 42.181 42.181 42.379 -0.198 RESID 79 (F): H 7.463 7.463 7.878 -0.415 RESID 80 (I): N 114.746 114.746 120.561 -5.815 RESID 80 (I): HA 4.545 4.545 4.648 -0.103 RESID 80 (I): C 174.750 174.750 175.370 -0.620 RESID 80 (I): CA 58.914 58.914 59.730 -0.816 RESID 80 (I): CB 43.079 43.079 41.801 1.278 RESID 80 (I): H 8.024 8.024 8.273 -0.249 RESID 81 (L): N 124.450 124.450 127.088 -2.638 RESID 81 (L): HA 5.470 5.470 5.173 0.297 RESID 81 (L): C 175.620 175.620 176.364 -0.744 RESID 81 (L): CA 53.345 53.345 53.382 -0.037 RESID 81 (L): CB 43.304 43.304 39.974 3.330 RESID 81 (L): H 8.935 8.935 9.173 -0.238 RESID 82 (H): N 126.167 126.167 126.519 -0.352 RESID 82 (H): HA 5.880 5.880 5.302 0.578 RESID 82 (H): C 172.730 172.730 174.214 -1.484 RESID 82 (H): CA 52.947 52.947 53.777 -0.830 RESID 82 (H): CB 31.171 31.171 29.254 1.917 RESID 82 (H): H 8.828 8.828 8.406 0.422 RESID 83 (T): N 114.001 114.001 116.780 -2.779 RESID 83 (T): HA 5.305 5.305 5.080 0.225 RESID 83 (T): C 172.800 172.800 174.778 -1.978 RESID 83 (T): CA 58.807 58.807 59.364 -0.556 RESID 83 (T): CB 69.366 69.366 70.805 -1.439 RESID 83 (T): H 7.252 7.252 7.576 -0.324 RESID 84 (G): N 115.666 115.666 111.301 4.365 RESID 84 (G): C 173.764 173.764 173.477 0.287 RESID 84 (G): CA 45.284 45.284 44.563 0.721 RESID 84 (G): H 8.483 8.483 8.797 -0.314 RESID 85 (D): N 123.490 123.490 119.481 4.009 RESID 85 (D): HA 4.982 4.982 4.877 0.105 RESID 85 (D): C 175.829 175.829 175.224 0.605 RESID 85 (D): CA 53.420 53.420 53.986 -0.566 RESID 85 (D): CB 41.560 41.560 43.037 -1.477 RESID 85 (D): H 8.510 8.510 8.028 0.482 RESID 86 (L): N 122.010 122.010 125.356 -3.346 RESID 86 (L): HA 3.997 3.997 4.640 -0.643 RESID 86 (L): C 178.242 178.242 176.639 1.603 RESID 86 (L): CA 57.410 57.410 55.163 2.248 RESID 86 (L): CB 42.000 42.000 42.662 -0.662 RESID 86 (L): H 8.210 8.210 8.624 -0.414 RESID 87 (D): N 117.260 117.260 120.817 -3.557 RESID 87 (D): HA 4.535 4.535 4.588 -0.053 RESID 87 (D): C 178.351 178.351 178.512 -0.161 RESID 87 (D): CA 56.010 56.010 57.495 -1.484 RESID 87 (D): CB 41.400 41.400 40.934 0.466 RESID 87 (D): H 8.290 8.290 8.044 0.246 RESID 88 (R): N 120.750 120.750 120.316 0.434 RESID 88 (R): HA 4.015 4.015 4.062 -0.047 RESID 88 (R): C 177.300 177.300 177.663 -0.363 RESID 88 (R): CA 58.340 58.340 58.179 0.161 RESID 88 (R): CB 30.460 30.460 30.467 -0.007 RESID 88 (R): H 8.040 8.040 8.518 -0.478 RESID 89 (H): N 115.580 115.580 115.739 -0.159 RESID 89 (H): HA 5.026 5.026 4.794 0.232 RESID 89 (H): C 175.670 175.670 175.425 0.245 RESID 89 (H): CA 55.300 55.300 55.220 0.080 RESID 89 (H): CB 29.890 29.890 29.478 0.412 RESID 89 (H): H 7.900 7.900 8.608 -0.708 RESID 90 (G): N 108.320 108.320 108.364 -0.044 RESID 90 (G): C 175.880 175.880 175.170 0.710 RESID 90 (G): CA 48.310 48.310 46.889 1.421 RESID 90 (G): H 7.790 7.790 7.781 0.009 RESID 91 (E): N 120.490 120.490 120.620 -0.130 RESID 91 (E): HA 4.043 4.043 4.114 -0.071 RESID 91 (E): C 178.410 178.410 178.205 0.205 RESID 91 (E): CA 59.200 59.200 58.202 0.998 RESID 91 (E): CB 29.240 29.240 29.551 -0.311 RESID 91 (E): H 8.580 8.580 8.291 0.289 RESID 92 (L): N 121.740 121.740 121.265 0.475 RESID 92 (L): HA 4.048 4.048 4.040 0.008 RESID 92 (L): C 178.630 178.630 178.449 0.181 RESID 92 (L): CA 57.690 57.690 57.687 0.003 RESID 92 (L): CB 41.820 41.820 41.829 -0.009 RESID 92 (L): H 7.690 7.690 7.563 0.127 RESID 93 (L): N 117.310 117.310 118.919 -1.609 RESID 93 (L): HA 3.881 3.881 3.934 -0.053 RESID 93 (L): C 174.967 174.967 179.054 -4.087 RESID 93 (L): CA 57.940 57.940 57.962 -0.022 RESID 93 (L): CB 40.640 40.640 40.153 0.487 RESID 93 (L): H 8.160 8.160 7.690 0.470 RESID 94 (R): N 117.940 117.940 117.679 0.261 RESID 94 (R): HA 4.120 4.120 4.162 -0.042 RESID 94 (R): C 177.870 177.870 178.274 -0.404 RESID 94 (R): CA 58.450 58.450 57.638 0.812 RESID 94 (R): CB 30.370 30.370 29.480 0.890 RESID 94 (R): H 7.770 7.770 7.757 0.013 RESID 95 (K): N 118.380 118.380 117.929 0.451 RESID 95 (K): HA 4.160 4.160 4.199 -0.039 RESID 95 (K): C 177.730 177.730 178.154 -0.424 RESID 95 (K): CA 57.600 57.600 58.478 -0.879 RESID 95 (K): CB 32.770 32.770 32.974 -0.204 RESID 95 (K): H 7.640 7.640 7.572 0.068 RESID 96 (I): N 120.160 120.160 117.892 2.268 RESID 96 (I): HA 3.781 3.781 3.982 -0.201 RESID 96 (I): C 175.840 175.840 175.774 0.066 RESID 96 (I): CA 63.720 63.720 63.666 0.054 RESID 96 (I): CB 38.670 38.670 38.974 -0.304 RESID 96 (I): H 7.980 7.980 7.715 0.265 RESID 97 (D): N 120.510 120.510 120.446 0.064 RESID 97 (D): HA 4.380 4.380 4.261 0.119 RESID 97 (D): C 173.580 173.580 173.791 -0.211 RESID 97 (D): CA 54.300 54.300 55.205 -0.905 RESID 97 (D): CB 39.490 39.490 40.488 -0.998 RESID 97 (D): H 8.160 8.160 8.248 -0.088 RESID 98 (A): N 123.800 123.800 124.017 -0.217 RESID 98 (A): HA 4.550 4.550 4.654 -0.104 RESID 98 (A): CA 49.860 49.860 50.722 -0.862 RESID 98 (A): CB 21.070 21.070 20.506 0.563 RESID 98 (A): H 7.680 7.680 8.024 -0.344 RESID 99 (P): HA 4.370 4.370 4.518 -0.148 RESID 99 (P): C 174.760 174.760 175.387 -0.627 RESID 99 (P): CA 62.950 62.950 63.451 -0.501 RESID 99 (P): CB 32.310 32.310 32.103 0.207 RESID 100 (V): N 120.490 120.490 122.151 -1.661 RESID 100 (V): HA 4.832 4.832 4.630 0.202 RESID 100 (V): C 176.650 176.650 175.474 1.176 RESID 100 (V): CA 60.450 60.450 61.533 -1.083 RESID 100 (V): CB 34.830 34.830 34.346 0.484 RESID 100 (V): H 8.270 8.270 8.247 0.023 RESID 101 (M): N 127.420 127.420 127.132 0.288 RESID 101 (M): HA 4.705 4.705 4.784 -0.079 RESID 101 (M): C 174.490 174.490 175.067 -0.577 RESID 101 (M): CA 54.730 54.730 54.120 0.610 RESID 101 (M): CB 34.560 34.560 34.678 -0.118 RESID 101 (M): H 9.240 9.240 9.198 0.042 RESID 102 (A): N 128.590 128.590 128.237 0.353 RESID 102 (A): HA 4.608 4.608 4.949 -0.341 RESID 102 (A): C 177.935 177.935 177.510 0.425 RESID 102 (A): CA 51.930 51.930 51.757 0.173 RESID 102 (A): CB 19.040 19.040 19.900 -0.860 RESID 102 (A): H 8.760 8.760 8.606 0.154 RESID 103 (K): N 120.200 120.200 123.057 -2.857 RESID 103 (K): HA 4.284 4.284 4.962 -0.678 RESID 103 (K): CA 54.370 54.370 54.553 -0.183 RESID 103 (K): CB 34.190 34.190 32.306 1.884 RESID 103 (K): H 7.300 7.300 8.058 -0.758 RESID 104 (P): HA 4.611 4.611 4.591 0.020 RESID 104 (P): C 174.980 174.980 175.812 -0.832 RESID 104 (P): CA 62.626 62.626 62.461 0.165 RESID 104 (P): CB 33.867 33.867 32.399 1.468 RESID 105 (A): N 125.082 125.082 123.932 1.150 RESID 105 (A): HA 4.576 4.576 4.424 0.152 RESID 105 (A): C 176.890 176.890 175.767 1.123 RESID 105 (A): CA 51.177 51.177 51.788 -0.611 RESID 105 (A): CB 21.735 21.735 21.288 0.447 RESID 105 (A): H 8.668 8.668 8.210 0.458 RESID 106 (D): N 122.306 122.306 122.320 -0.014 RESID 106 (D): HA 4.636 4.636 4.561 0.075 RESID 106 (D): C 178.383 178.383 177.867 0.516 RESID 106 (D): CA 54.312 54.312 53.899 0.413 RESID 106 (D): CB 41.260 41.260 42.922 -1.662 RESID 106 (D): H 8.867 8.867 8.452 0.415 RESID 107 (T): N 119.540 119.540 118.728 0.812 RESID 107 (T): HA 3.573 3.573 3.965 -0.392 RESID 107 (T): C 176.393 176.393 175.980 0.413 RESID 107 (T): CA 65.940 65.940 65.789 0.151 RESID 107 (T): CB 68.191 68.191 68.676 -0.485 RESID 107 (T): H 8.658 8.658 8.549 0.109 RESID 108 (S): N 117.095 117.095 118.164 -1.069 RESID 108 (S): HA 4.140 4.140 3.988 0.152 RESID 108 (S): C 176.143 176.143 176.143 0.000 RESID 108 (S): CA 61.650 61.650 62.782 -1.132 RESID 108 (S): CB 62.450 62.450 62.551 -0.101 RESID 108 (S): H 8.480 8.480 7.744 0.736 RESID 109 (D): N 122.520 122.520 122.557 -0.037 RESID 109 (D): HA 4.400 4.400 4.351 0.049 RESID 109 (D): C 178.499 178.499 178.349 0.150 RESID 109 (D): CA 56.990 56.990 57.352 -0.362 RESID 109 (D): CB 40.560 40.560 40.672 -0.112 RESID 109 (D): H 7.350 7.350 7.742 -0.392 RESID 110 (V): N 120.210 120.210 120.515 -0.305 RESID 110 (V): HA 3.262 3.262 3.696 -0.434 RESID 110 (V): C 176.535 176.535 178.260 -1.725 RESID 110 (V): CA 66.090 66.090 66.006 0.084 RESID 110 (V): CB 31.400 31.400 31.220 0.180 RESID 110 (V): H 7.440 7.440 7.894 -0.454 RESID 111 (A): N 118.790 118.790 121.550 -2.760 RESID 111 (A): HA 3.264 3.264 2.710 0.554 RESID 111 (A): C 179.030 179.030 179.300 -0.270 RESID 111 (A): CA 54.590 54.590 54.724 -0.134 RESID 111 (A): CB 16.480 16.480 17.456 -0.976 RESID 111 (A): H 7.610 7.610 7.849 -0.239 RESID 112 (K): N 115.540 115.540 118.210 -2.670 RESID 112 (K): HA 3.750 3.750 3.918 -0.168 RESID 112 (K): C 179.470 179.470 179.364 0.106 RESID 112 (K): CA 60.020 60.020 59.554 0.466 RESID 112 (K): CB 32.680 32.680 32.255 0.425 RESID 112 (K): H 7.840 7.840 8.195 -0.355 RESID 113 (R): N 118.590 118.590 117.740 0.850 RESID 113 (R): HA 4.021 4.021 4.161 -0.140 RESID 113 (R): C 179.120 179.120 178.682 0.438 RESID 113 (R): CA 58.180 58.180 57.837 0.344 RESID 113 (R): CB 29.530 29.530 29.471 0.059 RESID 113 (R): H 7.860 7.860 8.148 -0.288 RESID 114 (A): N 120.520 120.520 122.786 -2.266 RESID 114 (A): HA 4.046 4.046 4.278 -0.232 RESID 114 (A): C 179.280 179.280 179.447 -0.167 RESID 114 (A): CA 55.070 55.070 54.835 0.235 RESID 114 (A): CB 17.920 17.920 18.946 -1.026 RESID 114 (A): H 8.190 8.190 7.573 0.617 RESID 115 (L): N 115.820 115.820 117.950 -2.130 RESID 115 (L): HA 4.225 4.225 4.237 -0.012 RESID 115 (L): C 180.490 180.490 179.295 1.195 RESID 115 (L): CA 57.600 57.600 56.876 0.724 RESID 115 (L): CB 40.590 40.590 42.126 -1.536 RESID 115 (L): H 8.320 8.320 8.679 -0.359 RESID 116 (E): N 119.789 119.789 117.964 1.825 RESID 116 (E): HA 4.109 4.109 4.134 -0.025 RESID 116 (E): C 178.790 178.790 179.236 -0.446 RESID 116 (E): CA 58.625 58.625 58.543 0.082 RESID 116 (E): CB 29.548 29.548 28.832 0.716 RESID 116 (E): H 7.904 7.904 8.013 -0.109 RESID 117 (M): N 116.426 116.426 118.863 -2.437 RESID 117 (M): HA 4.245 4.245 4.262 -0.017 RESID 117 (M): C 176.890 176.890 177.135 -0.245 RESID 117 (M): CA 57.638 57.638 58.426 -0.788 RESID 117 (M): CB 33.467 33.467 33.209 0.258 RESID 117 (M): H 7.712 7.712 7.580 0.132 RESID 118 (C): N 113.993 113.993 112.032 1.961 RESID 118 (C): HA 4.699 4.699 4.670 0.029 RESID 118 (C): C 174.750 174.750 176.225 -1.475 RESID 118 (C): CA 58.541 58.541 56.739 1.802 RESID 118 (C): CB 28.552 28.552 27.696 0.856 RESID 118 (C): H 7.428 7.428 7.553 -0.125 RESID 119 (G): N 109.823 109.823 110.871 -1.048 RESID 119 (G): C 174.660 174.660 174.106 0.554 RESID 119 (G): CA 45.709 45.709 45.282 0.427 RESID 119 (G): H 8.056 8.056 7.727 0.329 RESID 120 (G): N 108.821 108.821 110.311 -1.490 RESID 120 (G): C 173.790 173.790 172.789 1.001 RESID 120 (G): CA 45.326 45.326 45.720 -0.394 RESID 120 (G): H 8.301 8.301 8.175 0.126 RESID 121 (D): N 120.383 120.383 119.884 0.499 RESID 121 (D): HA 4.591 4.591 4.667 -0.076 RESID 121 (D): C 176.160 176.160 175.368 0.792 RESID 121 (D): CA 54.313 54.313 53.357 0.956 RESID 121 (D): CB 41.079 41.079 42.095 -1.016 RESID 121 (D): H 8.438 8.438 8.004 0.434 RESID 122 (K): N 121.450 121.450 121.423 0.027 RESID 122 (K): HA 4.350 4.350 4.359 -0.009 RESID 122 (K): C 177.184 177.184 176.488 0.696 RESID 122 (K): CA 55.890 55.890 56.710 -0.820 RESID 122 (K): CB 33.190 33.190 32.642 0.548 RESID 122 (K): H 8.258 8.258 8.496 -0.238 RESID 123 (E): N 123.560 123.560 126.746 -3.186 RESID 123 (E): HA 4.550 4.550 4.445 0.105 RESID 123 (E): CA 54.470 54.470 54.305 0.165 RESID 123 (E): CB 29.640 29.640 30.404 -0.764 RESID 123 (E): H 8.420 8.420 8.658 -0.238 RESID 124 (P): HA 4.384 4.384 4.390 -0.006 RESID 124 (P): C 175.770 175.770 175.543 0.227 RESID 124 (P): CA 63.350 63.350 63.093 0.257 RESID 124 (P): CB 32.300 32.300 31.176 1.124 N HA C CA CB H RESID 3 (M): 2.458 -0.118 0.387 -0.958 -0.698 0.001 RESID 4 (G): 2.726 ----- 0.223 0.721 ----- 0.943 RESID 5 (M): -0.056 0.027 ----- 1.029 1.071 -0.182 RESID 6 (P): ----- -0.031 -1.345 0.559 0.068 ----- RESID 7 (K): -2.404 0.481 0.159 -0.516 1.142 0.281 RESID 8 (V): -1.698 -0.347 0.425 -0.571 2.036 -0.215 RESID 9 (L): -3.115 0.328 -0.616 -0.004 1.259 -0.676 RESID 10 (V): -0.690 0.100 -1.299 -0.973 1.690 -0.324 RESID 11 (L): -1.139 0.137 -0.873 -0.761 3.576 -0.855 RESID 12 (E): 3.163 -0.268 -1.410 0.857 -1.013 -0.004 RESID 13 (D): -2.959 0.034 -0.728 0.753 -1.272 0.101 RESID 14 (E): 5.976 0.167 ----- 0.475 -0.279 1.833 RESID 15 (P): ----- 0.088 1.546 -0.175 0.774 ----- RESID 16 (L): -0.825 -0.034 0.923 0.363 0.520 0.972 RESID 17 (I): -2.058 0.143 0.281 -1.458 -0.519 -0.605 RESID 18 (A): -0.563 -0.237 -0.463 0.272 -0.025 -0.541 RESID 19 (M): -2.135 0.014 -0.908 -0.772 0.177 -0.135 RESID 20 (N): -1.429 -0.202 1.310 -0.126 -0.644 -0.388 RESID 21 (L): 0.521 0.000 -0.903 -0.109 0.690 -0.179 RESID 22 (Q): 1.384 -0.018 -0.451 0.977 -1.626 0.559 RESID 23 (Y): -1.380 0.151 -0.198 -1.527 -0.884 -0.083 RESID 24 (A): -0.793 0.072 1.530 0.180 -0.040 -0.146 RESID 25 (F): -2.484 -0.153 0.597 0.788 0.684 -0.397 RESID 26 (E): 1.562 0.066 2.091 0.807 -0.521 0.436 RESID 27 (D): 2.038 -0.034 0.092 0.402 -0.338 0.358 RESID 28 (E): -0.872 -0.101 -0.579 -0.370 0.469 -0.510 RESID 29 (G): -0.689 ----- 0.089 0.156 ----- -0.143 RESID 30 (A): -0.069 -0.517 0.507 0.137 -0.321 0.124 RESID 31 (E): 1.268 -0.122 0.972 0.745 -0.722 -0.181 RESID 32 (V): -0.807 -0.040 -0.045 0.029 0.439 0.644 RESID 33 (V): 0.559 -0.173 -0.613 0.307 -0.599 -0.035 RESID 34 (V): -0.178 0.225 0.000 -0.046 0.271 0.039 RESID 35 (A): 0.120 -0.087 -1.288 -0.668 0.432 0.291 RESID 36 (A): -1.927 0.007 0.011 -1.188 2.103 -0.013 RESID 37 (T): -3.710 0.118 -0.534 -2.339 0.839 -0.251 RESID 38 (C): -0.070 -0.455 -0.894 -0.101 -1.722 0.580 RESID 39 (E): -2.328 -0.129 0.447 0.877 -0.335 0.363 RESID 40 (Q): 0.007 0.002 -2.120 -0.310 0.398 -0.228 RESID 41 (A): -1.193 -0.224 -0.962 -0.094 1.545 0.465 RESID 42 (L): -1.651 0.052 0.932 0.321 -0.251 0.051 RESID 43 (K): 1.125 0.192 -0.226 -0.506 0.126 -0.361 RESID 44 (S): -0.321 -0.071 -0.376 1.612 -0.202 0.095 RESID 45 (L): -2.955 0.079 -0.264 -0.954 0.676 -0.416 RESID 46 (A): -0.173 0.019 -0.455 -0.507 0.124 -0.450 RESID 47 (D): -3.518 -0.020 -0.916 -0.594 0.371 -0.701 RESID 48 (N): -0.027 0.087 ----- 0.021 2.478 -0.658 RESID 49 (P): ----- -0.060 -0.554 -0.119 -1.182 ----- RESID 50 (I): -1.169 -0.064 -1.578 -2.232 1.522 -0.418 RESID 51 (D): -3.528 -0.072 -0.693 0.880 1.359 0.474 RESID 52 (V): -2.347 0.052 -2.036 -0.180 -2.073 -0.050 RESID 53 (A): -2.178 0.754 0.503 -0.675 3.018 -1.169 RESID 54 (V): -0.364 -0.264 0.368 -0.018 -2.097 -0.108 RESID 55 (L): -4.957 0.192 1.231 -0.376 -2.374 -0.192 RESID 56 (D): -0.591 0.770 -1.833 -0.045 1.331 -0.418 RESID 57 (V): -6.292 0.527 -0.719 0.250 0.403 -1.536 RESID 58 (N): -2.582 -0.044 -2.012 1.981 1.105 0.156 RESID 59 (L): 10.928 0.555 -2.067 -2.647 -0.935 0.699 RESID 60 (G): 5.200 ----- ----- -0.635 ----- 0.232 RESID 61 (P): ----- 0.092 0.547 -0.088 -0.275 ----- RESID 62 (K): 1.562 0.076 -0.415 -1.104 -0.276 0.589 RESID 63 (S): -3.345 0.343 -0.211 -1.627 1.467 -0.578 RESID 64 (H): 4.024 0.790 1.073 0.277 1.476 0.041 RESID 65 (C): -10.680 -0.196 1.120 -0.139 3.374 -0.178 RESID 66 (G): 7.038 ----- ----- 2.892 ----- 3.079 RESID 67 (P): ----- 0.174 1.677 -0.550 1.449 ----- RESID 68 (V): -0.903 -0.073 -1.118 -1.504 0.330 -0.413 RESID 69 (A): 0.103 -0.121 0.235 0.036 0.195 0.399 RESID 70 (D): -2.401 0.016 0.195 0.124 -0.220 0.285 RESID 71 (A): 0.365 -0.020 0.851 0.056 0.315 -0.591 RESID 72 (L): 0.666 -0.037 0.079 0.706 -0.871 -0.138 RESID 73 (K): 1.297 0.290 1.673 0.217 0.453 0.114 RESID 74 (Q): 1.171 -0.017 0.132 0.454 -0.503 0.031 RESID 75 (R): 0.663 -0.072 -1.384 0.212 1.132 -0.333 RESID 76 (A): 2.121 -0.016 -0.568 0.330 -0.176 0.620 RESID 77 (I): 2.544 0.236 ----- -0.459 1.435 0.009 RESID 78 (P): ----- -0.046 -0.777 -0.143 0.577 ----- RESID 79 (F): -6.403 0.021 -0.908 -0.199 -0.198 -0.415 RESID 80 (I): -5.815 -0.103 -0.620 -0.816 1.278 -0.249 RESID 81 (L): -2.638 0.297 -0.744 -0.037 3.330 -0.238 RESID 82 (H): -0.352 0.578 -1.484 -0.830 1.917 0.422 RESID 83 (T): -2.779 0.225 -1.978 -0.556 -1.439 -0.324 RESID 84 (G): 4.365 ----- 0.287 0.721 ----- -0.314 RESID 85 (D): 4.009 0.105 0.605 -0.566 -1.477 0.482 RESID 86 (L): -3.346 -0.643 1.603 2.248 -0.662 -0.414 RESID 87 (D): -3.557 -0.053 -0.161 -1.484 0.466 0.246 RESID 88 (R): 0.434 -0.047 -0.363 0.161 -0.007 -0.478 RESID 89 (H): -0.159 0.232 0.245 0.080 0.412 -0.708 RESID 90 (G): -0.044 ----- 0.710 1.421 ----- 0.009 RESID 91 (E): -0.130 -0.071 0.205 0.998 -0.311 0.289 RESID 92 (L): 0.475 0.008 0.181 0.003 -0.009 0.127 RESID 93 (L): -1.609 -0.053 -4.087 -0.022 0.487 0.470 RESID 94 (R): 0.261 -0.042 -0.404 0.812 0.890 0.013 RESID 95 (K): 0.451 -0.039 -0.424 -0.879 -0.204 0.068 RESID 96 (I): 2.268 -0.201 0.066 0.054 -0.304 0.265 RESID 97 (D): 0.064 0.119 -0.211 -0.905 -0.998 -0.088 RESID 98 (A): -0.217 -0.104 ----- -0.862 0.563 -0.344 RESID 99 (P): ----- -0.148 -0.627 -0.501 0.207 ----- RESID 100 (V): -1.661 0.202 1.176 -1.083 0.484 0.023 RESID 101 (M): 0.288 -0.079 -0.577 0.610 -0.118 0.042 RESID 102 (A): 0.353 -0.341 0.425 0.173 -0.860 0.154 RESID 103 (K): -2.857 -0.678 ----- -0.183 1.884 -0.758 RESID 104 (P): ----- 0.020 -0.832 0.165 1.468 ----- RESID 105 (A): 1.150 0.152 1.123 -0.611 0.447 0.458 RESID 106 (D): -0.014 0.075 0.516 0.413 -1.662 0.415 RESID 107 (T): 0.812 -0.392 0.413 0.151 -0.485 0.109 RESID 108 (S): -1.069 0.152 0.000 -1.132 -0.101 0.736 RESID 109 (D): -0.037 0.049 0.150 -0.362 -0.112 -0.392 RESID 110 (V): -0.305 -0.434 -1.725 0.084 0.180 -0.454 RESID 111 (A): -2.760 0.554 -0.270 -0.134 -0.976 -0.239 RESID 112 (K): -2.670 -0.168 0.106 0.466 0.425 -0.355 RESID 113 (R): 0.850 -0.140 0.438 0.344 0.059 -0.288 RESID 114 (A): -2.266 -0.232 -0.167 0.235 -1.026 0.617 RESID 115 (L): -2.130 -0.012 1.195 0.724 -1.536 -0.359 RESID 116 (E): 1.825 -0.025 -0.446 0.082 0.716 -0.109 RESID 117 (M): -2.437 -0.017 -0.245 -0.788 0.258 0.132 RESID 118 (C): 1.961 0.029 -1.475 1.802 0.856 -0.125 RESID 119 (G): -1.048 ----- 0.554 0.427 ----- 0.329 RESID 120 (G): -1.490 ----- 1.001 -0.394 ----- 0.126 RESID 121 (D): 0.499 -0.076 0.792 0.956 -1.016 0.434 RESID 122 (K): 0.027 -0.009 0.696 -0.820 0.548 -0.238 RESID 123 (E): -3.186 0.105 ----- 0.165 -0.764 -0.238 RESID 124 (P): ----- -0.006 0.227 0.257 1.124 ----- DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 114 Average Difference: 0.503 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 131 Average Difference: -0.019 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 114 Average Difference: 0.160 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 123 Average Difference: 0.066 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 115 Average Difference: -0.227 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 114 Average Difference: 0.014 +/- 0.545 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 122.641 0.782 RESID 2 (A): HA 4.357 4.357 4.915 -0.558 RESID 2 (A): C 177.811 177.811 178.314 -0.503 RESID 2 (A): CA 52.652 52.652 54.131 -1.479 RESID 2 (A): CB 19.488 19.488 18.717 0.771 RESID 2 (A): H 7.983 7.983 9.017 -1.034 RESID 3 (M): N 119.390 119.390 115.533 3.857 RESID 3 (M): HA 4.482 4.482 4.723 -0.241 RESID 3 (M): C 176.569 176.569 175.111 1.458 RESID 3 (M): CA 55.570 55.570 54.905 0.665 RESID 3 (M): CB 32.900 32.900 34.365 -1.465 RESID 3 (M): H 8.570 8.570 7.809 0.761 RESID 4 (G): N 110.130 110.130 109.010 1.120 RESID 4 (G): C 173.630 173.630 173.556 0.074 RESID 4 (G): CA 45.270 45.270 44.521 0.749 RESID 4 (G): H 8.370 8.370 8.229 0.141 RESID 5 (M): N 121.570 121.570 119.075 2.495 RESID 5 (M): HA 4.780 4.780 4.975 -0.195 RESID 5 (M): CA 53.630 53.630 53.036 0.594 RESID 5 (M): CB 33.140 33.140 33.321 -0.181 RESID 5 (M): H 8.210 8.210 7.703 0.507 RESID 6 (P): HA 4.505 4.505 4.727 -0.222 RESID 6 (P): C 174.520 174.520 175.481 -0.961 RESID 6 (P): CA 62.980 62.980 62.140 0.840 RESID 6 (P): CB 32.400 32.400 32.813 -0.413 RESID 7 (K): N 123.443 123.443 123.381 0.062 RESID 7 (K): HA 5.000 5.000 4.686 0.314 RESID 7 (K): C 175.920 175.920 175.990 -0.070 RESID 7 (K): CA 54.911 54.911 55.078 -0.167 RESID 7 (K): CB 33.635 33.635 32.740 0.895 RESID 7 (K): H 9.675 9.675 9.287 0.388 RESID 8 (V): N 125.859 125.859 127.775 -1.916 RESID 8 (V): HA 4.723 4.723 4.929 -0.206 RESID 8 (V): C 174.630 174.630 174.208 0.422 RESID 8 (V): CA 59.726 59.726 61.232 -1.506 RESID 8 (V): CB 34.991 34.991 33.104 1.887 RESID 8 (V): H 8.851 8.851 9.121 -0.270 RESID 9 (L): N 127.114 127.114 129.778 -2.664 RESID 9 (L): HA 5.190 5.190 4.914 0.276 RESID 9 (L): C 174.090 174.090 174.615 -0.525 RESID 9 (L): CA 53.090 53.090 53.285 -0.195 RESID 9 (L): CB 45.007 45.007 44.163 0.844 RESID 9 (L): H 7.881 7.881 8.809 -0.928 RESID 10 (V): N 128.024 128.024 128.433 -0.409 RESID 10 (V): HA 4.647 4.647 4.379 0.268 RESID 10 (V): C 172.900 172.900 174.108 -1.208 RESID 10 (V): CA 61.206 61.206 62.251 -1.045 RESID 10 (V): CB 34.541 34.541 32.832 1.709 RESID 10 (V): H 8.952 8.952 9.255 -0.303 RESID 11 (L): N 128.979 128.979 130.265 -1.286 RESID 11 (L): HA 5.504 5.504 5.202 0.302 RESID 11 (L): C 174.450 174.450 175.306 -0.856 RESID 11 (L): CA 52.328 52.328 53.200 -0.872 RESID 11 (L): CB 45.000 45.000 41.282 3.718 RESID 11 (L): H 8.433 8.433 9.212 -0.779 RESID 12 (E): N 128.158 128.158 124.944 3.214 RESID 12 (E): HA 4.294 4.294 4.562 -0.268 RESID 12 (E): C 173.120 173.120 174.635 -1.515 RESID 12 (E): CA 56.964 56.964 55.984 0.980 RESID 12 (E): CB 32.201 32.201 32.863 -0.662 RESID 12 (E): H 8.532 8.532 8.579 -0.047 RESID 13 (D): N 123.077 123.077 125.977 -2.900 RESID 13 (D): HA 4.659 4.659 4.544 0.115 RESID 13 (D): C 176.090 176.090 176.880 -0.790 RESID 13 (D): CA 55.140 55.140 55.198 -0.058 RESID 13 (D): CB 40.524 40.524 41.608 -1.084 RESID 13 (D): H 8.803 8.803 8.707 0.096 RESID 14 (E): N 126.685 126.685 120.476 6.209 RESID 14 (E): HA 4.809 4.809 4.598 0.211 RESID 14 (E): CA 54.574 54.574 54.181 0.394 RESID 14 (E): CB 29.310 29.310 29.615 -0.305 RESID 14 (E): H 10.077 10.077 8.194 1.883 RESID 15 (P): HA 4.273 4.273 4.179 0.094 RESID 15 (P): C 179.110 179.110 177.935 1.175 RESID 15 (P): CA 65.472 65.472 65.813 -0.341 RESID 15 (P): CB 32.462 32.462 31.763 0.699 RESID 16 (L): N 118.358 118.358 118.411 -0.053 RESID 16 (L): HA 4.131 4.131 4.114 0.017 RESID 16 (L): C 179.260 179.260 178.587 0.673 RESID 16 (L): CA 58.306 58.306 57.657 0.649 RESID 16 (L): CB 41.731 41.731 41.796 -0.065 RESID 16 (L): H 8.851 8.851 7.833 1.018 RESID 17 (I): N 117.680 117.680 119.013 -1.333 RESID 17 (I): HA 3.832 3.832 3.655 0.177 RESID 17 (I): C 178.230 178.230 177.909 0.321 RESID 17 (I): CA 63.344 63.344 64.820 -1.476 RESID 17 (I): CB 36.564 36.564 37.493 -0.929 RESID 17 (I): H 6.886 6.886 7.400 -0.514 RESID 18 (A): N 122.321 122.321 123.104 -0.783 RESID 18 (A): HA 3.720 3.720 3.932 -0.212 RESID 18 (A): C 178.900 178.900 179.342 -0.442 RESID 18 (A): CA 55.890 55.890 55.537 0.353 RESID 18 (A): CB 18.165 18.165 18.244 -0.079 RESID 18 (A): H 7.988 7.988 8.677 -0.689 RESID 19 (M): N 115.807 115.807 119.062 -3.255 RESID 19 (M): HA 3.999 3.999 4.013 -0.014 RESID 19 (M): C 177.180 177.180 178.140 -0.960 RESID 19 (M): CA 58.144 58.144 59.286 -1.142 RESID 19 (M): CB 32.852 32.852 32.812 0.040 RESID 19 (M): H 8.204 8.204 8.468 -0.264 RESID 20 (N): N 117.843 117.843 118.845 -1.002 RESID 20 (N): HA 4.545 4.545 4.678 -0.133 RESID 20 (N): C 179.590 179.590 178.387 1.203 RESID 20 (N): CA 56.222 56.222 56.745 -0.523 RESID 20 (N): CB 38.005 38.005 38.966 -0.961 RESID 20 (N): H 7.839 7.839 8.158 -0.319 RESID 21 (L): N 121.749 121.749 121.479 0.270 RESID 21 (L): HA 4.055 4.055 4.091 -0.036 RESID 21 (L): C 177.750 177.750 178.824 -1.074 RESID 21 (L): CA 58.268 58.268 58.491 -0.223 RESID 21 (L): CB 42.605 42.605 42.016 0.589 RESID 21 (L): H 8.601 8.601 8.917 -0.316 RESID 22 (Q): N 120.991 120.991 119.559 1.432 RESID 22 (Q): HA 3.935 3.935 3.980 -0.045 RESID 22 (Q): C 178.070 178.070 178.665 -0.595 RESID 22 (Q): CA 60.463 60.463 59.461 1.002 RESID 22 (Q): CB 26.902 26.902 28.602 -1.700 RESID 22 (Q): H 8.749 8.749 8.209 0.540 RESID 23 (Y): N 117.446 117.446 118.483 -1.037 RESID 23 (Y): HA 4.517 4.517 4.267 0.250 RESID 23 (Y): C 178.210 178.210 178.249 -0.039 RESID 23 (Y): CA 59.425 59.425 61.328 -1.903 RESID 23 (Y): CB 36.975 36.975 37.977 -1.002 RESID 23 (Y): H 8.450 8.450 8.581 -0.131 RESID 24 (A): N 121.627 121.627 123.036 -1.409 RESID 24 (A): HA 4.100 4.100 4.013 0.087 RESID 24 (A): C 180.910 180.910 179.338 1.572 RESID 24 (A): CA 55.060 55.060 54.928 0.132 RESID 24 (A): CB 18.070 18.070 18.136 -0.066 RESID 24 (A): H 7.765 7.765 8.030 -0.265 RESID 25 (F): N 115.589 115.589 117.677 -2.088 RESID 25 (F): HA 3.940 3.940 4.092 -0.152 RESID 25 (F): C 179.090 179.090 178.511 0.579 RESID 25 (F): CA 63.453 63.453 62.638 0.815 RESID 25 (F): CB 39.484 39.484 38.830 0.654 RESID 25 (F): H 8.348 8.348 8.753 -0.405 RESID 26 (E): N 121.198 121.198 118.836 2.362 RESID 26 (E): HA 4.429 4.429 4.335 0.094 RESID 26 (E): C 181.680 181.680 178.585 3.095 RESID 26 (E): CA 59.737 59.737 58.702 1.035 RESID 26 (E): CB 28.925 28.925 29.487 -0.562 RESID 26 (E): H 8.822 8.822 8.253 0.569 RESID 27 (D): N 121.846 121.846 118.511 3.335 RESID 27 (D): HA 4.468 4.468 4.511 -0.043 RESID 27 (D): C 177.880 177.880 178.013 -0.133 RESID 27 (D): CA 56.996 56.996 56.418 0.578 RESID 27 (D): CB 40.640 40.640 41.035 -0.395 RESID 27 (D): H 8.424 8.424 7.859 0.565 RESID 28 (E): N 115.759 115.759 117.110 -1.351 RESID 28 (E): HA 4.331 4.331 4.415 -0.084 RESID 28 (E): C 176.460 176.460 176.615 -0.155 RESID 28 (E): CA 55.395 55.395 55.931 -0.536 RESID 28 (E): CB 30.264 30.264 30.049 0.214 RESID 28 (E): H 7.170 7.170 7.749 -0.579 RESID 29 (G): N 106.899 106.899 106.678 0.221 RESID 29 (G): C 173.160 173.160 172.667 0.493 RESID 29 (G): CA 45.589 45.589 45.151 0.438 RESID 29 (G): H 7.889 7.889 7.443 0.446 RESID 30 (A): N 121.007 121.007 119.875 1.132 RESID 30 (A): HA 4.680 4.680 4.640 0.040 RESID 30 (A): C 175.880 175.880 175.057 0.823 RESID 30 (A): CA 50.666 50.666 50.890 -0.224 RESID 30 (A): CB 21.882 21.882 22.336 -0.454 RESID 30 (A): H 7.743 7.743 7.551 0.192 RESID 31 (E): N 120.065 120.065 119.387 0.678 RESID 31 (E): HA 4.664 4.664 4.744 -0.080 RESID 31 (E): C 175.430 175.430 174.659 0.771 RESID 31 (E): CA 55.136 55.136 54.905 0.231 RESID 31 (E): CB 32.126 32.126 32.289 -0.163 RESID 31 (E): H 8.595 8.595 8.548 0.047 RESID 32 (V): N 123.414 123.414 124.325 -0.911 RESID 32 (V): HA 4.787 4.787 4.824 -0.037 RESID 32 (V): C 175.290 175.290 175.296 -0.006 RESID 32 (V): CA 60.802 60.802 60.502 0.300 RESID 32 (V): CB 34.991 34.991 34.418 0.573 RESID 32 (V): H 8.872 8.872 8.279 0.593 RESID 33 (V): N 128.158 128.158 127.795 0.363 RESID 33 (V): HA 4.226 4.226 4.351 -0.125 RESID 33 (V): C 173.830 173.830 174.451 -0.621 RESID 33 (V): CA 60.990 60.990 60.905 0.085 RESID 33 (V): CB 33.736 33.736 33.987 -0.251 RESID 33 (V): H 9.042 9.042 9.081 -0.039 RESID 34 (V): N 126.239 126.239 127.426 -1.187 RESID 34 (V): HA 4.751 4.751 4.306 0.445 RESID 34 (V): C 175.100 175.100 175.050 0.050 RESID 34 (V): CA 61.389 61.389 61.732 -0.343 RESID 34 (V): CB 33.193 33.193 32.582 0.611 RESID 34 (V): H 8.522 8.522 8.536 -0.014 RESID 35 (A): N 129.955 129.955 129.528 0.427 RESID 35 (A): HA 4.682 4.682 4.870 -0.188 RESID 35 (A): C 174.380 174.380 175.686 -1.306 RESID 35 (A): CA 50.154 50.154 50.738 -0.584 RESID 35 (A): CB 22.922 22.922 22.790 0.132 RESID 35 (A): H 9.388 9.388 8.901 0.487 RESID 36 (A): N 121.011 121.011 122.886 -1.875 RESID 36 (A): HA 4.632 4.632 4.632 -0.000 RESID 36 (A): C 176.490 176.490 176.478 0.012 RESID 36 (A): CA 51.778 51.778 52.514 -0.736 RESID 36 (A): CB 21.506 21.506 19.579 1.927 RESID 36 (A): H 8.539 8.539 8.520 0.019 RESID 37 (T): N 102.880 102.880 106.453 -3.573 RESID 37 (T): HA 4.620 4.620 4.610 0.010 RESID 37 (T): C 174.710 174.710 175.846 -1.136 RESID 37 (T): CA 57.520 57.520 58.884 -1.364 RESID 37 (T): CB 72.972 72.972 71.954 1.018 RESID 37 (T): H 7.019 7.019 7.203 -0.184 RESID 38 (C): N 120.553 120.553 119.552 1.001 RESID 38 (C): HA 3.677 3.677 4.049 -0.372 RESID 38 (C): C 176.020 176.020 177.042 -1.022 RESID 38 (C): CA 63.179 63.179 62.163 1.016 RESID 38 (C): CB 26.317 26.317 27.330 -1.013 RESID 38 (C): H 9.398 9.398 8.992 0.406 RESID 39 (E): N 118.521 118.521 121.359 -2.838 RESID 39 (E): HA 3.829 3.829 3.897 -0.068 RESID 39 (E): C 179.470 179.470 179.044 0.426 RESID 39 (E): CA 60.594 60.594 59.967 0.627 RESID 39 (E): CB 28.963 28.963 29.213 -0.250 RESID 39 (E): H 8.960 8.960 8.512 0.448 RESID 40 (Q): N 118.602 118.602 118.406 0.196 RESID 40 (Q): HA 4.021 4.021 3.982 0.039 RESID 40 (Q): C 176.211 176.211 178.463 -2.252 RESID 40 (Q): CA 58.306 58.306 58.669 -0.363 RESID 40 (Q): CB 28.925 28.925 28.552 0.373 RESID 40 (Q): H 7.855 7.855 7.885 -0.030 RESID 41 (A): N 122.395 122.395 122.866 -0.471 RESID 41 (A): HA 3.735 3.735 3.991 -0.256 RESID 41 (A): C 178.440 178.440 179.489 -1.049 RESID 41 (A): CA 55.178 55.178 55.212 -0.033 RESID 41 (A): CB 19.872 19.872 18.467 1.405 RESID 41 (A): H 8.009 8.009 7.568 0.441 RESID 42 (L): N 116.832 116.832 118.446 -1.614 RESID 42 (L): HA 3.875 3.875 3.876 -0.001 RESID 42 (L): C 180.080 180.080 179.147 0.933 RESID 42 (L): CA 58.011 58.011 57.500 0.511 RESID 42 (L): CB 40.961 40.961 41.259 -0.298 RESID 42 (L): H 8.497 8.497 8.632 -0.135 RESID 43 (K): N 121.087 121.087 120.492 0.595 RESID 43 (K): HA 4.065 4.065 3.911 0.154 RESID 43 (K): C 178.500 178.500 178.781 -0.281 RESID 43 (K): CA 59.256 59.256 59.870 -0.614 RESID 43 (K): CB 32.295 32.295 32.328 -0.033 RESID 43 (K): H 7.593 7.593 8.246 -0.653 RESID 44 (S): N 115.150 115.150 115.688 -0.538 RESID 44 (S): HA 4.130 4.130 4.203 -0.073 RESID 44 (S): C 176.430 176.430 176.691 -0.261 RESID 44 (S): CA 62.900 62.900 61.547 1.353 RESID 44 (S): CB 62.900 62.900 62.932 -0.032 RESID 44 (S): H 8.100 8.100 7.965 0.135 RESID 45 (L): N 120.050 120.050 122.011 -1.961 RESID 45 (L): HA 4.121 4.121 4.005 0.116 RESID 45 (L): C 177.260 177.260 178.263 -1.003 RESID 45 (L): CA 56.770 56.770 57.687 -0.917 RESID 45 (L): CB 42.389 42.389 41.023 1.366 RESID 45 (L): H 8.050 8.050 8.627 -0.577 RESID 46 (A): N 119.940 119.940 119.093 0.847 RESID 46 (A): HA 4.093 4.093 4.117 -0.024 RESID 46 (A): C 179.310 179.310 179.219 0.091 RESID 46 (A): CA 54.126 54.126 54.313 -0.187 RESID 46 (A): CB 18.412 18.412 18.623 -0.211 RESID 46 (A): H 7.360 7.360 7.441 -0.081 RESID 47 (D): N 115.277 115.277 118.720 -3.443 RESID 47 (D): HA 4.610 4.610 4.591 0.019 RESID 47 (D): C 175.930 175.930 176.618 -0.688 RESID 47 (D): CA 55.087 55.087 55.776 -0.689 RESID 47 (D): CB 42.364 42.364 42.212 0.152 RESID 47 (D): H 7.583 7.583 8.156 -0.573 RESID 48 (N): N 116.977 116.977 117.775 -0.798 RESID 48 (N): HA 5.219 5.219 5.145 0.074 RESID 48 (N): CA 51.096 51.096 50.981 0.115 RESID 48 (N): CB 42.381 42.381 39.965 2.416 RESID 48 (N): H 7.727 7.727 8.412 -0.685 RESID 49 (P): HA 4.551 4.551 4.624 -0.073 RESID 49 (P): C 174.890 174.890 175.474 -0.584 RESID 49 (P): CA 62.093 62.093 62.207 -0.114 RESID 49 (P): CB 29.940 29.940 30.960 -1.020 RESID 50 (I): N 122.280 122.280 124.198 -1.918 RESID 50 (I): HA 3.908 3.908 3.904 0.004 RESID 50 (I): C 174.840 174.840 175.812 -0.972 RESID 50 (I): CA 58.580 58.580 60.789 -2.209 RESID 50 (I): CB 38.850 38.850 36.583 2.267 RESID 50 (I): H 7.420 7.420 7.807 -0.387 RESID 51 (D): N 123.770 123.770 126.290 -2.520 RESID 51 (D): HA 4.749 4.749 4.598 0.151 RESID 51 (D): C 175.114 175.114 175.927 -0.813 RESID 51 (D): CA 56.930 56.930 56.431 0.499 RESID 51 (D): CB 44.360 44.360 42.774 1.586 RESID 51 (D): H 9.310 9.310 8.591 0.719 RESID 52 (V): N 114.454 114.454 117.332 -2.878 RESID 52 (V): HA 4.874 4.874 4.990 -0.116 RESID 52 (V): C 171.129 171.129 173.058 -1.929 RESID 52 (V): CA 59.850 59.850 60.241 -0.391 RESID 52 (V): CB 32.980 32.980 35.773 -2.793 RESID 52 (V): H 7.580 7.580 7.562 0.018 RESID 53 (A): N 124.620 124.620 126.463 -1.843 RESID 53 (A): HA 5.665 5.665 5.387 0.278 RESID 53 (A): C 175.100 175.100 175.160 -0.060 RESID 53 (A): CA 49.810 49.810 50.079 -0.269 RESID 53 (A): CB 25.750 25.750 22.707 3.042 RESID 53 (A): H 7.780 7.780 8.448 -0.668 RESID 54 (V): N 118.950 118.950 115.956 2.994 RESID 54 (V): HA 4.647 4.647 5.258 -0.612 RESID 54 (V): C 174.020 174.020 174.373 -0.353 RESID 54 (V): CA 61.580 61.580 60.784 0.796 RESID 54 (V): CB 34.320 34.320 33.813 0.507 RESID 54 (V): H 8.730 8.730 8.907 -0.177 RESID 55 (L): N 124.820 124.820 128.232 -3.412 RESID 55 (L): HA 4.953 4.953 4.665 0.288 RESID 55 (L): C 176.110 176.110 175.406 0.704 RESID 55 (L): CA 53.540 53.540 54.092 -0.552 RESID 55 (L): CB 42.690 42.690 44.210 -1.520 RESID 55 (L): H 9.240 9.240 9.224 0.016 RESID 56 (D): N 124.220 124.220 124.901 -0.681 RESID 56 (D): HA 5.629 5.629 4.830 0.799 RESID 56 (D): C 174.460 174.460 177.671 -3.211 RESID 56 (D): CA 52.930 52.930 52.692 0.238 RESID 56 (D): CB 43.400 43.400 41.072 2.328 RESID 56 (D): H 8.360 8.360 8.651 -0.291 RESID 57 (V): N 119.581 119.581 126.276 -6.695 RESID 57 (V): HA 4.239 4.239 3.699 0.540 RESID 57 (V): C 175.480 175.480 175.857 -0.377 RESID 57 (V): CA 64.564 64.564 64.528 0.036 RESID 57 (V): CB 32.520 32.520 31.583 0.937 RESID 57 (V): H 7.022 7.022 8.315 -1.292 RESID 58 (N): N 114.490 114.490 116.540 -2.050 RESID 58 (N): HA 4.693 4.693 4.786 -0.093 RESID 58 (N): C 173.400 173.400 175.314 -1.914 RESID 58 (N): CA 53.570 53.570 51.815 1.755 RESID 58 (N): CB 38.820 38.820 38.686 0.134 RESID 58 (N): H 8.600 8.600 8.313 0.287 RESID 59 (L): N 130.670 130.670 120.399 10.271 RESID 59 (L): HA 4.647 4.647 4.158 0.489 RESID 59 (L): C 175.340 175.340 177.612 -2.272 RESID 59 (L): CA 53.550 53.550 56.330 -2.780 RESID 59 (L): CB 41.430 41.430 42.294 -0.864 RESID 59 (L): H 8.260 8.260 8.074 0.186 RESID 60 (G): N 109.030 109.030 103.657 5.373 RESID 60 (G): CA 44.610 44.610 45.296 -0.686 RESID 60 (G): H 7.860 7.860 7.713 0.147 RESID 61 (P): HA 4.385 4.385 4.264 0.120 RESID 61 (P): C 177.960 177.960 178.148 -0.188 RESID 61 (P): CA 64.888 64.888 65.596 -0.708 RESID 61 (P): CB 32.070 32.070 32.430 -0.360 RESID 62 (K): N 115.984 115.984 113.354 2.630 RESID 62 (K): HA 4.524 4.524 4.520 0.004 RESID 62 (K): C 175.810 175.810 175.297 0.513 RESID 62 (K): CA 55.444 55.444 55.973 -0.529 RESID 62 (K): CB 33.216 33.216 33.521 -0.305 RESID 62 (K): H 8.625 8.625 8.011 0.614 RESID 63 (S): N 113.432 113.432 117.219 -3.787 RESID 63 (S): HA 4.609 4.609 4.293 0.316 RESID 63 (S): C 172.560 172.560 173.299 -0.739 RESID 63 (S): CA 57.715 57.715 59.692 -1.977 RESID 63 (S): CB 64.866 64.866 63.207 1.659 RESID 63 (S): H 7.389 7.389 7.895 -0.506 RESID 64 (H): N 122.580 122.580 118.324 4.256 RESID 64 (H): HA 5.833 5.833 4.873 0.960 RESID 64 (H): C 176.210 176.210 175.116 1.094 RESID 64 (H): CA 54.006 54.006 54.496 -0.490 RESID 64 (H): CB 34.092 34.092 32.831 1.261 RESID 64 (H): H 7.762 7.762 7.721 0.041 RESID 65 (C): N 111.478 111.478 122.942 -11.464 RESID 65 (C): HA 4.342 4.342 4.417 -0.075 RESID 65 (C): C 175.881 175.881 175.474 0.407 RESID 65 (C): CA 57.980 57.980 60.029 -2.049 RESID 65 (C): CB 29.790 29.790 26.512 3.279 RESID 65 (C): H 7.946 7.946 8.164 -0.218 RESID 66 (G): N 120.340 120.340 112.677 7.663 RESID 66 (G): CA 48.880 48.880 46.117 2.763 RESID 66 (G): H 11.290 11.290 8.240 3.050 RESID 67 (P): HA 4.386 4.386 4.266 0.120 RESID 67 (P): C 179.860 179.860 178.536 1.324 RESID 67 (P): CA 65.388 65.388 65.384 0.004 RESID 67 (P): CB 32.970 32.970 31.288 1.682 RESID 68 (V): N 116.564 116.564 117.064 -0.500 RESID 68 (V): HA 3.494 3.494 3.572 -0.078 RESID 68 (V): C 176.350 176.350 177.575 -1.225 RESID 68 (V): CA 64.839 64.839 66.598 -1.759 RESID 68 (V): CB 31.396 31.396 31.125 0.272 RESID 68 (V): H 7.471 7.471 8.080 -0.609 RESID 69 (A): N 122.825 122.825 122.637 0.188 RESID 69 (A): HA 3.085 3.085 3.357 -0.272 RESID 69 (A): C 179.280 179.280 179.090 0.190 RESID 69 (A): CA 55.209 55.209 55.269 -0.060 RESID 69 (A): CB 18.141 18.141 18.062 0.079 RESID 69 (A): H 7.880 7.880 7.432 0.448 RESID 70 (D): N 116.269 116.269 118.819 -2.550 RESID 70 (D): HA 4.314 4.314 4.278 0.036 RESID 70 (D): C 178.300 178.300 178.087 0.213 RESID 70 (D): CA 57.530 57.530 57.470 0.060 RESID 70 (D): CB 40.582 40.582 40.771 -0.189 RESID 70 (D): H 8.316 8.316 8.207 0.109 RESID 71 (A): N 122.771 122.771 122.229 0.542 RESID 71 (A): HA 4.045 4.045 4.040 0.005 RESID 71 (A): C 180.700 180.700 179.894 0.806 RESID 71 (A): CA 55.062 55.062 54.979 0.083 RESID 71 (A): CB 18.675 18.675 18.343 0.332 RESID 71 (A): H 7.156 7.156 7.829 -0.673 RESID 72 (L): N 119.021 119.021 118.238 0.783 RESID 72 (L): HA 3.824 3.824 3.779 0.045 RESID 72 (L): C 179.560 179.560 179.253 0.307 RESID 72 (L): CA 58.351 58.351 57.575 0.776 RESID 72 (L): CB 40.437 40.437 41.258 -0.821 RESID 72 (L): H 8.250 8.250 8.193 0.057 RESID 73 (K): N 120.087 120.087 118.806 1.281 RESID 73 (K): HA 4.431 4.431 4.154 0.277 RESID 73 (K): C 181.310 181.310 179.922 1.388 RESID 73 (K): CA 59.307 59.307 59.002 0.305 RESID 73 (K): CB 32.404 32.404 31.645 0.759 RESID 73 (K): H 8.383 8.383 8.515 -0.132 RESID 74 (Q): N 118.982 118.982 119.026 -0.044 RESID 74 (Q): HA 4.074 4.074 4.141 -0.067 RESID 74 (Q): C 177.620 177.620 177.301 0.319 RESID 74 (Q): CA 58.834 58.834 58.409 0.425 RESID 74 (Q): CB 28.505 28.505 28.510 -0.005 RESID 74 (Q): H 8.015 8.015 8.328 -0.313 RESID 75 (R): N 116.770 116.770 117.636 -0.866 RESID 75 (R): HA 4.272 4.272 4.384 -0.112 RESID 75 (R): C 174.310 174.310 174.945 -0.635 RESID 75 (R): CA 55.950 55.950 55.255 0.695 RESID 75 (R): CB 31.780 31.780 30.246 1.534 RESID 75 (R): H 7.240 7.240 7.667 -0.427 RESID 76 (A): N 122.020 122.020 120.688 1.332 RESID 76 (A): HA 4.050 4.050 4.079 -0.029 RESID 76 (A): C 176.240 176.240 177.417 -1.177 RESID 76 (A): CA 53.170 53.170 52.896 0.274 RESID 76 (A): CB 16.650 16.650 17.242 -0.592 RESID 76 (A): H 8.065 8.065 7.444 0.621 RESID 77 (I): N 122.300 122.300 120.154 2.146 RESID 77 (I): HA 4.502 4.502 4.235 0.267 RESID 77 (I): CA 58.610 58.610 59.129 -0.519 RESID 77 (I): CB 40.000 40.000 38.901 1.099 RESID 77 (I): H 8.080 8.080 8.125 -0.045 RESID 78 (P): HA 4.454 4.454 4.597 -0.143 RESID 78 (P): C 174.680 174.680 175.434 -0.754 RESID 78 (P): CA 62.622 62.622 62.769 -0.147 RESID 78 (P): CB 32.772 32.772 32.335 0.437 RESID 79 (F): N 109.800 109.800 116.367 -6.567 RESID 79 (F): HA 5.656 5.656 5.411 0.245 RESID 79 (F): C 172.780 172.780 173.539 -0.759 RESID 79 (F): CA 55.612 55.612 55.861 -0.249 RESID 79 (F): CB 42.181 42.181 42.040 0.141 RESID 79 (F): H 7.463 7.463 7.978 -0.515 RESID 80 (I): N 114.746 114.746 120.603 -5.857 RESID 80 (I): HA 4.545 4.545 4.640 -0.095 RESID 80 (I): C 174.750 174.750 175.336 -0.586 RESID 80 (I): CA 58.914 58.914 59.640 -0.726 RESID 80 (I): CB 43.079 43.079 41.826 1.253 RESID 80 (I): H 8.024 8.024 8.744 -0.720 RESID 81 (L): N 124.450 124.450 127.094 -2.644 RESID 81 (L): HA 5.470 5.470 5.029 0.441 RESID 81 (L): C 175.620 175.620 176.169 -0.549 RESID 81 (L): CA 53.345 53.345 53.377 -0.032 RESID 81 (L): CB 43.304 43.304 40.041 3.263 RESID 81 (L): H 8.935 8.935 9.018 -0.083 RESID 82 (H): N 126.167 126.167 126.294 -0.127 RESID 82 (H): HA 5.880 5.880 5.503 0.377 RESID 82 (H): C 172.730 172.730 174.664 -1.934 RESID 82 (H): CA 52.947 52.947 53.765 -0.818 RESID 82 (H): CB 31.171 31.171 30.056 1.115 RESID 82 (H): H 8.828 8.828 8.725 0.103 RESID 83 (T): N 114.001 114.001 119.247 -5.246 RESID 83 (T): HA 5.305 5.305 4.864 0.441 RESID 83 (T): C 172.800 172.800 173.550 -0.750 RESID 83 (T): CA 58.807 58.807 59.908 -1.101 RESID 83 (T): CB 69.366 69.366 70.469 -1.103 RESID 83 (T): H 7.252 7.252 7.813 -0.561 RESID 84 (G): N 115.666 115.666 111.031 4.635 RESID 84 (G): C 173.764 173.764 173.455 0.309 RESID 84 (G): CA 45.284 45.284 45.014 0.270 RESID 84 (G): H 8.483 8.483 8.961 -0.478 RESID 85 (D): N 123.490 123.490 120.989 2.501 RESID 85 (D): HA 4.982 4.982 4.881 0.101 RESID 85 (D): C 175.829 175.829 176.288 -0.459 RESID 85 (D): CA 53.420 53.420 54.032 -0.612 RESID 85 (D): CB 41.560 41.560 41.786 -0.226 RESID 85 (D): H 8.510 8.510 7.714 0.796 RESID 86 (L): N 122.010 122.010 123.226 -1.216 RESID 86 (L): HA 3.997 3.997 4.369 -0.372 RESID 86 (L): C 178.242 178.242 177.666 0.576 RESID 86 (L): CA 57.410 57.410 56.570 0.840 RESID 86 (L): CB 42.000 42.000 42.356 -0.356 RESID 86 (L): H 8.210 8.210 8.143 0.067 RESID 87 (D): N 117.260 117.260 119.489 -2.229 RESID 87 (D): HA 4.535 4.535 4.505 0.030 RESID 87 (D): C 178.351 178.351 179.314 -0.963 RESID 87 (D): CA 56.010 56.010 57.206 -1.196 RESID 87 (D): CB 41.400 41.400 40.882 0.518 RESID 87 (D): H 8.290 8.290 8.287 0.003 RESID 88 (R): N 120.750 120.750 118.656 2.094 RESID 88 (R): HA 4.015 4.015 4.158 -0.143 RESID 88 (R): C 177.300 177.300 177.756 -0.456 RESID 88 (R): CA 58.340 58.340 58.146 0.194 RESID 88 (R): CB 30.460 30.460 29.958 0.502 RESID 88 (R): H 8.040 8.040 8.333 -0.293 RESID 89 (H): N 115.580 115.580 116.909 -1.329 RESID 89 (H): HA 5.026 5.026 4.719 0.307 RESID 89 (H): C 175.670 175.670 176.626 -0.956 RESID 89 (H): CA 55.300 55.300 56.123 -0.824 RESID 89 (H): CB 29.890 29.890 29.658 0.232 RESID 89 (H): H 7.900 7.900 7.725 0.175 RESID 90 (G): N 108.320 108.320 108.750 -0.430 RESID 90 (G): C 175.880 175.880 175.235 0.645 RESID 90 (G): CA 48.310 48.310 47.172 1.138 RESID 90 (G): H 7.790 7.790 7.694 0.096 RESID 91 (E): N 120.490 120.490 121.041 -0.551 RESID 91 (E): HA 4.043 4.043 4.066 -0.023 RESID 91 (E): C 178.410 178.410 178.475 -0.065 RESID 91 (E): CA 59.200 59.200 58.662 0.538 RESID 91 (E): CB 29.240 29.240 29.574 -0.334 RESID 91 (E): H 8.580 8.580 8.325 0.255 RESID 92 (L): N 121.740 121.740 121.041 0.699 RESID 92 (L): HA 4.048 4.048 4.108 -0.060 RESID 92 (L): C 178.630 178.630 178.571 0.059 RESID 92 (L): CA 57.690 57.690 58.014 -0.324 RESID 92 (L): CB 41.820 41.820 41.920 -0.100 RESID 92 (L): H 7.690 7.690 7.866 -0.176 RESID 93 (L): N 117.310 117.310 116.585 0.725 RESID 93 (L): HA 3.881 3.881 4.086 -0.205 RESID 93 (L): C 174.967 174.967 178.961 -3.994 RESID 93 (L): CA 57.940 57.940 57.872 0.068 RESID 93 (L): CB 40.640 40.640 39.901 0.739 RESID 93 (L): H 8.160 8.160 7.706 0.454 RESID 94 (R): N 117.940 117.940 120.618 -2.678 RESID 94 (R): HA 4.120 4.120 4.135 -0.015 RESID 94 (R): C 177.870 177.870 178.617 -0.747 RESID 94 (R): CA 58.450 58.450 58.158 0.292 RESID 94 (R): CB 30.370 30.370 29.553 0.817 RESID 94 (R): H 7.770 7.770 8.020 -0.250 RESID 95 (K): N 118.380 118.380 117.793 0.587 RESID 95 (K): HA 4.160 4.160 4.111 0.049 RESID 95 (K): C 177.730 177.730 178.456 -0.726 RESID 95 (K): CA 57.600 57.600 58.798 -1.198 RESID 95 (K): CB 32.770 32.770 32.697 0.074 RESID 95 (K): H 7.640 7.640 7.544 0.096 RESID 96 (I): N 120.160 120.160 117.119 3.041 RESID 96 (I): HA 3.781 3.781 3.886 -0.105 RESID 96 (I): C 175.840 175.840 175.477 0.363 RESID 96 (I): CA 63.720 63.720 63.919 -0.199 RESID 96 (I): CB 38.670 38.670 38.647 0.023 RESID 96 (I): H 7.980 7.980 7.896 0.084 RESID 97 (D): N 120.510 120.510 119.184 1.326 RESID 97 (D): HA 4.380 4.380 4.198 0.182 RESID 97 (D): C 173.580 173.580 173.918 -0.338 RESID 97 (D): CA 54.300 54.300 55.131 -0.831 RESID 97 (D): CB 39.490 39.490 39.934 -0.444 RESID 97 (D): H 8.160 8.160 8.120 0.040 RESID 98 (A): N 123.800 123.800 123.111 0.689 RESID 98 (A): HA 4.550 4.550 4.543 0.007 RESID 98 (A): CA 49.860 49.860 50.647 -0.787 RESID 98 (A): CB 21.070 21.070 20.186 0.884 RESID 98 (A): H 7.680 7.680 7.805 -0.125 RESID 99 (P): HA 4.370 4.370 4.492 -0.122 RESID 99 (P): C 174.760 174.760 175.419 -0.659 RESID 99 (P): CA 62.950 62.950 63.203 -0.253 RESID 99 (P): CB 32.310 32.310 31.960 0.350 RESID 100 (V): N 120.490 120.490 122.068 -1.578 RESID 100 (V): HA 4.832 4.832 4.658 0.174 RESID 100 (V): C 176.650 176.650 175.447 1.203 RESID 100 (V): CA 60.450 60.450 61.853 -1.403 RESID 100 (V): CB 34.830 34.830 34.587 0.243 RESID 100 (V): H 8.270 8.270 8.255 0.015 RESID 101 (M): N 127.420 127.420 126.684 0.736 RESID 101 (M): HA 4.705 4.705 4.751 -0.046 RESID 101 (M): C 174.490 174.490 175.019 -0.529 RESID 101 (M): CA 54.730 54.730 53.327 1.403 RESID 101 (M): CB 34.560 34.560 33.291 1.269 RESID 101 (M): H 9.240 9.240 9.218 0.022 RESID 102 (A): N 128.590 128.590 128.676 -0.086 RESID 102 (A): HA 4.608 4.608 4.970 -0.362 RESID 102 (A): C 177.935 177.935 177.460 0.475 RESID 102 (A): CA 51.930 51.930 51.702 0.228 RESID 102 (A): CB 19.040 19.040 19.934 -0.894 RESID 102 (A): H 8.760 8.760 8.551 0.209 RESID 103 (K): N 120.200 120.200 123.597 -3.397 RESID 103 (K): HA 4.284 4.284 4.927 -0.643 RESID 103 (K): CA 54.370 54.370 54.421 -0.051 RESID 103 (K): CB 34.190 34.190 32.399 1.791 RESID 103 (K): H 7.300 7.300 8.176 -0.876 RESID 104 (P): HA 4.611 4.611 4.531 0.080 RESID 104 (P): C 174.980 174.980 175.820 -0.840 RESID 104 (P): CA 62.626 62.626 62.573 0.053 RESID 104 (P): CB 33.867 33.867 32.434 1.433 RESID 105 (A): N 125.082 125.082 124.162 0.920 RESID 105 (A): HA 4.576 4.576 4.553 0.023 RESID 105 (A): C 176.890 176.890 175.876 1.014 RESID 105 (A): CA 51.177 51.177 51.327 -0.150 RESID 105 (A): CB 21.735 21.735 21.346 0.389 RESID 105 (A): H 8.668 8.668 8.035 0.633 RESID 106 (D): N 122.306 122.306 122.777 -0.471 RESID 106 (D): HA 4.636 4.636 4.627 0.009 RESID 106 (D): C 178.383 178.383 177.709 0.674 RESID 106 (D): CA 54.312 54.312 54.087 0.225 RESID 106 (D): CB 41.260 41.260 41.769 -0.509 RESID 106 (D): H 8.867 8.867 8.230 0.637 RESID 107 (T): N 119.540 119.540 118.628 0.912 RESID 107 (T): HA 3.573 3.573 4.028 -0.455 RESID 107 (T): C 176.393 176.393 176.214 0.179 RESID 107 (T): CA 65.940 65.940 65.254 0.686 RESID 107 (T): CB 68.191 68.191 68.687 -0.496 RESID 107 (T): H 8.658 8.658 8.525 0.133 RESID 108 (S): N 117.095 117.095 117.907 -0.812 RESID 108 (S): HA 4.140 4.140 4.092 0.048 RESID 108 (S): C 176.143 176.143 176.041 0.102 RESID 108 (S): CA 61.650 61.650 61.956 -0.306 RESID 108 (S): CB 62.450 62.450 63.044 -0.594 RESID 108 (S): H 8.480 8.480 8.172 0.308 RESID 109 (D): N 122.520 122.520 122.625 -0.105 RESID 109 (D): HA 4.400 4.400 4.349 0.051 RESID 109 (D): C 178.499 178.499 178.417 0.082 RESID 109 (D): CA 56.990 56.990 58.143 -1.153 RESID 109 (D): CB 40.560 40.560 40.688 -0.128 RESID 109 (D): H 7.350 7.350 7.715 -0.365 RESID 110 (V): N 120.210 120.210 119.143 1.067 RESID 110 (V): HA 3.262 3.262 3.540 -0.278 RESID 110 (V): C 176.535 176.535 177.928 -1.393 RESID 110 (V): CA 66.090 66.090 66.027 0.063 RESID 110 (V): CB 31.400 31.400 30.767 0.633 RESID 110 (V): H 7.440 7.440 7.786 -0.346 RESID 111 (A): N 118.790 118.790 121.825 -3.035 RESID 111 (A): HA 3.264 3.264 2.627 0.637 RESID 111 (A): C 179.030 179.030 179.255 -0.225 RESID 111 (A): CA 54.590 54.590 54.675 -0.085 RESID 111 (A): CB 16.480 16.480 17.505 -1.025 RESID 111 (A): H 7.610 7.610 7.753 -0.143 RESID 112 (K): N 115.540 115.540 118.302 -2.762 RESID 112 (K): HA 3.750 3.750 3.856 -0.106 RESID 112 (K): C 179.470 179.470 179.288 0.182 RESID 112 (K): CA 60.020 60.020 59.751 0.269 RESID 112 (K): CB 32.680 32.680 32.289 0.391 RESID 112 (K): H 7.840 7.840 7.843 -0.003 RESID 113 (R): N 118.590 118.590 117.792 0.798 RESID 113 (R): HA 4.021 4.021 4.087 -0.066 RESID 113 (R): C 179.120 179.120 178.681 0.439 RESID 113 (R): CA 58.180 58.180 58.101 0.079 RESID 113 (R): CB 29.530 29.530 29.395 0.135 RESID 113 (R): H 7.860 7.860 8.057 -0.197 RESID 114 (A): N 120.520 120.520 122.115 -1.595 RESID 114 (A): HA 4.046 4.046 4.227 -0.181 RESID 114 (A): C 179.280 179.280 180.062 -0.782 RESID 114 (A): CA 55.070 55.070 54.795 0.275 RESID 114 (A): CB 17.920 17.920 18.729 -0.809 RESID 114 (A): H 8.190 8.190 7.583 0.607 RESID 115 (L): N 115.820 115.820 119.048 -3.228 RESID 115 (L): HA 4.225 4.225 4.126 0.099 RESID 115 (L): C 180.490 180.490 179.473 1.017 RESID 115 (L): CA 57.600 57.600 57.190 0.410 RESID 115 (L): CB 40.590 40.590 41.429 -0.839 RESID 115 (L): H 8.320 8.320 8.273 0.047 RESID 116 (E): N 119.789 119.789 119.394 0.395 RESID 116 (E): HA 4.109 4.109 4.037 0.072 RESID 116 (E): C 178.790 178.790 178.693 0.097 RESID 116 (E): CA 58.625 58.625 59.136 -0.511 RESID 116 (E): CB 29.548 29.548 29.172 0.376 RESID 116 (E): H 7.904 7.904 8.066 -0.162 RESID 117 (M): N 116.426 116.426 115.728 0.698 RESID 117 (M): HA 4.245 4.245 4.294 -0.049 RESID 117 (M): C 176.890 176.890 176.903 -0.013 RESID 117 (M): CA 57.638 57.638 57.548 0.090 RESID 117 (M): CB 33.467 33.467 33.818 -0.351 RESID 117 (M): H 7.712 7.712 7.659 0.053 RESID 118 (C): N 113.993 113.993 118.611 -4.618 RESID 118 (C): HA 4.699 4.699 4.558 0.141 RESID 118 (C): C 174.750 174.750 173.800 0.950 RESID 118 (C): CA 58.541 58.541 59.120 -0.579 RESID 118 (C): CB 28.552 28.552 27.983 0.569 RESID 118 (C): H 7.428 7.428 7.672 -0.244 RESID 119 (G): N 109.823 109.823 115.364 -5.541 RESID 119 (G): C 174.660 174.660 174.078 0.582 RESID 119 (G): CA 45.709 45.709 45.420 0.289 RESID 119 (G): H 8.056 8.056 8.495 -0.439 RESID 120 (G): N 108.821 108.821 110.285 -1.464 RESID 120 (G): C 173.790 173.790 174.715 -0.925 RESID 120 (G): CA 45.326 45.326 45.750 -0.424 RESID 120 (G): H 8.301 8.301 8.221 0.080 RESID 121 (D): N 120.383 120.383 117.839 2.544 RESID 121 (D): HA 4.591 4.591 4.246 0.345 RESID 121 (D): C 176.160 176.160 174.769 1.391 RESID 121 (D): CA 54.313 54.313 54.789 -0.476 RESID 121 (D): CB 41.079 41.079 40.039 1.040 RESID 121 (D): H 8.438 8.438 8.599 -0.161 RESID 122 (K): N 121.450 121.450 120.908 0.542 RESID 122 (K): HA 4.350 4.350 4.421 -0.071 RESID 122 (K): C 177.184 177.184 176.770 0.414 RESID 122 (K): CA 55.890 55.890 55.922 -0.032 RESID 122 (K): CB 33.190 33.190 33.127 0.063 RESID 122 (K): H 8.258 8.258 7.972 0.286 RESID 123 (E): N 123.560 123.560 126.691 -3.131 RESID 123 (E): HA 4.550 4.550 4.383 0.167 RESID 123 (E): CA 54.470 54.470 54.472 -0.002 RESID 123 (E): CB 29.640 29.640 30.229 -0.589 RESID 123 (E): H 8.420 8.420 8.653 -0.233 RESID 124 (P): HA 4.384 4.384 4.452 -0.068 RESID 124 (P): C 175.770 175.770 175.498 0.272 RESID 124 (P): CA 63.350 63.350 62.949 0.401 RESID 124 (P): CB 32.300 32.300 30.302 1.998 N HA C CA CB H RESID 3 (M): 3.857 -0.241 1.458 0.665 -1.465 0.761 RESID 4 (G): 1.120 ----- 0.074 0.749 ----- 0.141 RESID 5 (M): 2.495 -0.195 ----- 0.594 -0.181 0.507 RESID 6 (P): ----- -0.222 -0.961 0.840 -0.413 ----- RESID 7 (K): 0.062 0.314 -0.070 -0.167 0.895 0.388 RESID 8 (V): -1.916 -0.206 0.422 -1.506 1.887 -0.270 RESID 9 (L): -2.664 0.276 -0.525 -0.195 0.844 -0.928 RESID 10 (V): -0.409 0.268 -1.208 -1.045 1.709 -0.303 RESID 11 (L): -1.286 0.302 -0.856 -0.872 3.718 -0.779 RESID 12 (E): 3.214 -0.268 -1.515 0.980 -0.662 -0.047 RESID 13 (D): -2.900 0.115 -0.790 -0.058 -1.084 0.096 RESID 14 (E): 6.209 0.211 ----- 0.394 -0.305 1.883 RESID 15 (P): ----- 0.094 1.175 -0.341 0.699 ----- RESID 16 (L): -0.053 0.017 0.673 0.649 -0.065 1.018 RESID 17 (I): -1.333 0.177 0.321 -1.476 -0.929 -0.514 RESID 18 (A): -0.783 -0.212 -0.442 0.353 -0.079 -0.689 RESID 19 (M): -3.255 -0.014 -0.960 -1.142 0.040 -0.264 RESID 20 (N): -1.002 -0.133 1.203 -0.523 -0.961 -0.319 RESID 21 (L): 0.270 -0.036 -1.074 -0.223 0.589 -0.316 RESID 22 (Q): 1.432 -0.045 -0.595 1.002 -1.700 0.540 RESID 23 (Y): -1.037 0.250 -0.039 -1.903 -1.002 -0.131 RESID 24 (A): -1.409 0.087 1.572 0.132 -0.066 -0.265 RESID 25 (F): -2.088 -0.152 0.579 0.815 0.654 -0.405 RESID 26 (E): 2.362 0.094 3.095 1.035 -0.562 0.569 RESID 27 (D): 3.335 -0.043 -0.133 0.578 -0.395 0.565 RESID 28 (E): -1.351 -0.084 -0.155 -0.536 0.214 -0.579 RESID 29 (G): 0.221 ----- 0.493 0.438 ----- 0.446 RESID 30 (A): 1.132 0.040 0.823 -0.224 -0.454 0.192 RESID 31 (E): 0.678 -0.080 0.771 0.231 -0.163 0.047 RESID 32 (V): -0.911 -0.037 -0.006 0.300 0.573 0.593 RESID 33 (V): 0.363 -0.125 -0.621 0.085 -0.251 -0.039 RESID 34 (V): -1.187 0.445 0.050 -0.343 0.611 -0.014 RESID 35 (A): 0.427 -0.188 -1.306 -0.584 0.132 0.487 RESID 36 (A): -1.875 -0.000 0.012 -0.736 1.927 0.019 RESID 37 (T): -3.573 0.010 -1.136 -1.364 1.018 -0.184 RESID 38 (C): 1.001 -0.372 -1.022 1.016 -1.013 0.406 RESID 39 (E): -2.838 -0.068 0.426 0.627 -0.250 0.448 RESID 40 (Q): 0.196 0.039 -2.252 -0.363 0.373 -0.030 RESID 41 (A): -0.471 -0.256 -1.049 -0.033 1.405 0.441 RESID 42 (L): -1.614 -0.001 0.933 0.511 -0.298 -0.135 RESID 43 (K): 0.595 0.154 -0.281 -0.614 -0.033 -0.653 RESID 44 (S): -0.538 -0.073 -0.261 1.353 -0.032 0.135 RESID 45 (L): -1.961 0.116 -1.003 -0.917 1.366 -0.577 RESID 46 (A): 0.847 -0.024 0.091 -0.187 -0.211 -0.081 RESID 47 (D): -3.443 0.019 -0.688 -0.689 0.152 -0.573 RESID 48 (N): -0.798 0.074 ----- 0.115 2.416 -0.685 RESID 49 (P): ----- -0.073 -0.584 -0.114 -1.020 ----- RESID 50 (I): -1.918 0.004 -0.972 -2.209 2.267 -0.387 RESID 51 (D): -2.520 0.151 -0.813 0.499 1.586 0.719 RESID 52 (V): -2.878 -0.116 -1.929 -0.391 -2.793 0.018 RESID 53 (A): -1.843 0.278 -0.060 -0.269 3.042 -0.668 RESID 54 (V): 2.994 -0.612 -0.353 0.796 0.507 -0.177 RESID 55 (L): -3.412 0.288 0.704 -0.552 -1.520 0.016 RESID 56 (D): -0.681 0.799 -3.211 0.238 2.328 -0.291 RESID 57 (V): -6.695 0.540 -0.377 0.036 0.937 -1.292 RESID 58 (N): -2.050 -0.093 -1.914 1.755 0.134 0.287 RESID 59 (L): 10.271 0.489 -2.272 -2.780 -0.864 0.186 RESID 60 (G): 5.373 ----- ----- -0.686 ----- 0.147 RESID 61 (P): ----- 0.120 -0.188 -0.708 -0.360 ----- RESID 62 (K): 2.630 0.004 0.513 -0.529 -0.305 0.614 RESID 63 (S): -3.787 0.316 -0.739 -1.977 1.659 -0.506 RESID 64 (H): 4.256 0.960 1.094 -0.490 1.261 0.041 RESID 65 (C): -11.464 -0.075 0.407 -2.049 3.279 -0.218 RESID 66 (G): 7.663 ----- ----- 2.763 ----- 3.050 RESID 67 (P): ----- 0.120 1.324 0.004 1.682 ----- RESID 68 (V): -0.500 -0.078 -1.225 -1.759 0.272 -0.609 RESID 69 (A): 0.188 -0.272 0.190 -0.060 0.079 0.448 RESID 70 (D): -2.550 0.036 0.213 0.060 -0.189 0.109 RESID 71 (A): 0.542 0.005 0.806 0.083 0.332 -0.673 RESID 72 (L): 0.783 0.045 0.307 0.776 -0.821 0.057 RESID 73 (K): 1.281 0.277 1.388 0.305 0.759 -0.132 RESID 74 (Q): -0.044 -0.067 0.319 0.425 -0.005 -0.313 RESID 75 (R): -0.866 -0.112 -0.635 0.695 1.534 -0.427 RESID 76 (A): 1.332 -0.029 -1.177 0.274 -0.592 0.621 RESID 77 (I): 2.146 0.267 ----- -0.519 1.099 -0.045 RESID 78 (P): ----- -0.143 -0.754 -0.147 0.437 ----- RESID 79 (F): -6.567 0.245 -0.759 -0.249 0.141 -0.515 RESID 80 (I): -5.857 -0.095 -0.586 -0.726 1.253 -0.720 RESID 81 (L): -2.644 0.441 -0.549 -0.032 3.263 -0.083 RESID 82 (H): -0.127 0.377 -1.934 -0.818 1.115 0.103 RESID 83 (T): -5.246 0.441 -0.750 -1.101 -1.103 -0.561 RESID 84 (G): 4.635 ----- 0.309 0.270 ----- -0.478 RESID 85 (D): 2.501 0.101 -0.459 -0.612 -0.226 0.796 RESID 86 (L): -1.216 -0.372 0.576 0.840 -0.356 0.067 RESID 87 (D): -2.229 0.030 -0.963 -1.196 0.518 0.003 RESID 88 (R): 2.094 -0.143 -0.456 0.194 0.502 -0.293 RESID 89 (H): -1.329 0.307 -0.956 -0.824 0.232 0.175 RESID 90 (G): -0.430 ----- 0.645 1.138 ----- 0.096 RESID 91 (E): -0.551 -0.023 -0.065 0.538 -0.334 0.255 RESID 92 (L): 0.699 -0.060 0.059 -0.324 -0.100 -0.176 RESID 93 (L): 0.725 -0.205 -3.994 0.068 0.739 0.454 RESID 94 (R): -2.678 -0.015 -0.747 0.292 0.817 -0.250 RESID 95 (K): 0.587 0.049 -0.726 -1.198 0.074 0.096 RESID 96 (I): 3.041 -0.105 0.363 -0.199 0.023 0.084 RESID 97 (D): 1.326 0.182 -0.338 -0.831 -0.444 0.040 RESID 98 (A): 0.689 0.007 ----- -0.787 0.884 -0.125 RESID 99 (P): ----- -0.122 -0.659 -0.253 0.350 ----- RESID 100 (V): -1.578 0.174 1.203 -1.403 0.243 0.015 RESID 101 (M): 0.736 -0.046 -0.529 1.403 1.269 0.022 RESID 102 (A): -0.086 -0.362 0.475 0.228 -0.894 0.209 RESID 103 (K): -3.397 -0.643 ----- -0.051 1.791 -0.876 RESID 104 (P): ----- 0.080 -0.840 0.053 1.433 ----- RESID 105 (A): 0.920 0.023 1.014 -0.150 0.389 0.633 RESID 106 (D): -0.471 0.009 0.674 0.225 -0.509 0.637 RESID 107 (T): 0.912 -0.455 0.179 0.686 -0.496 0.133 RESID 108 (S): -0.812 0.048 0.102 -0.306 -0.594 0.308 RESID 109 (D): -0.105 0.051 0.082 -1.153 -0.128 -0.365 RESID 110 (V): 1.067 -0.278 -1.393 0.063 0.633 -0.346 RESID 111 (A): -3.035 0.637 -0.225 -0.085 -1.025 -0.143 RESID 112 (K): -2.762 -0.106 0.182 0.269 0.391 -0.003 RESID 113 (R): 0.798 -0.066 0.439 0.079 0.135 -0.197 RESID 114 (A): -1.595 -0.181 -0.782 0.275 -0.809 0.607 RESID 115 (L): -3.228 0.099 1.017 0.410 -0.839 0.047 RESID 116 (E): 0.395 0.072 0.097 -0.511 0.376 -0.162 RESID 117 (M): 0.698 -0.049 -0.013 0.090 -0.351 0.053 RESID 118 (C): -4.618 0.141 0.950 -0.579 0.569 -0.244 RESID 119 (G): -5.541 ----- 0.582 0.289 ----- -0.439 RESID 120 (G): -1.464 ----- -0.925 -0.424 ----- 0.080 RESID 121 (D): 2.544 0.345 1.391 -0.476 1.040 -0.161 RESID 122 (K): 0.542 -0.071 0.414 -0.032 0.063 0.286 RESID 123 (E): -3.131 0.167 ----- -0.002 -0.589 -0.233 RESID 124 (P): ----- -0.068 0.272 0.401 1.998 ----- DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 114 Average Difference: 0.418 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 131 Average Difference: -0.025 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 114 Average Difference: 0.200 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 123 Average Difference: 0.139 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 115 Average Difference: -0.309 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 114 Average Difference: 0.006 +/- 0.548 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 124.293 -0.870 RESID 2 (A): HA 4.357 4.357 4.010 0.347 RESID 2 (A): C 177.811 177.811 178.048 -0.237 RESID 2 (A): CA 52.652 52.652 52.577 0.075 RESID 2 (A): CB 19.488 19.488 18.175 1.313 RESID 2 (A): H 7.983 7.983 8.203 -0.220 RESID 3 (M): N 119.390 119.390 118.362 1.028 RESID 3 (M): HA 4.482 4.482 4.308 0.174 RESID 3 (M): C 176.569 176.569 177.742 -1.173 RESID 3 (M): CA 55.570 55.570 55.814 -0.244 RESID 3 (M): CB 32.900 32.900 32.943 -0.043 RESID 3 (M): H 8.570 8.570 8.390 0.180 RESID 4 (G): N 110.130 110.130 107.878 2.252 RESID 4 (G): C 173.630 173.630 173.998 -0.368 RESID 4 (G): CA 45.270 45.270 44.264 1.006 RESID 4 (G): H 8.370 8.370 7.856 0.514 RESID 5 (M): N 121.570 121.570 121.521 0.049 RESID 5 (M): HA 4.780 4.780 4.738 0.042 RESID 5 (M): CA 53.630 53.630 54.452 -0.822 RESID 5 (M): CB 33.140 33.140 32.352 0.788 RESID 5 (M): H 8.210 8.210 7.874 0.336 RESID 6 (P): HA 4.505 4.505 4.533 -0.028 RESID 6 (P): C 174.520 174.520 175.568 -1.048 RESID 6 (P): CA 62.980 62.980 62.694 0.286 RESID 6 (P): CB 32.400 32.400 32.447 -0.047 RESID 7 (K): N 123.443 123.443 125.359 -1.916 RESID 7 (K): HA 5.000 5.000 4.668 0.332 RESID 7 (K): C 175.920 175.920 176.042 -0.122 RESID 7 (K): CA 54.911 54.911 55.271 -0.360 RESID 7 (K): CB 33.635 33.635 32.355 1.280 RESID 7 (K): H 9.675 9.675 9.172 0.503 RESID 8 (V): N 125.859 125.859 127.650 -1.791 RESID 8 (V): HA 4.723 4.723 4.915 -0.192 RESID 8 (V): C 174.630 174.630 174.238 0.392 RESID 8 (V): CA 59.726 59.726 61.212 -1.486 RESID 8 (V): CB 34.991 34.991 33.167 1.824 RESID 8 (V): H 8.851 8.851 9.111 -0.260 RESID 9 (L): N 127.114 127.114 129.145 -2.031 RESID 9 (L): HA 5.190 5.190 4.883 0.307 RESID 9 (L): C 174.090 174.090 174.637 -0.547 RESID 9 (L): CA 53.090 53.090 53.502 -0.412 RESID 9 (L): CB 45.007 45.007 44.542 0.465 RESID 9 (L): H 7.881 7.881 8.780 -0.899 RESID 10 (V): N 128.024 128.024 127.969 0.055 RESID 10 (V): HA 4.647 4.647 4.493 0.154 RESID 10 (V): C 172.900 172.900 174.006 -1.106 RESID 10 (V): CA 61.206 61.206 61.490 -0.284 RESID 10 (V): CB 34.541 34.541 32.609 1.932 RESID 10 (V): H 8.952 8.952 9.148 -0.196 RESID 11 (L): N 128.979 128.979 129.975 -0.996 RESID 11 (L): HA 5.504 5.504 5.375 0.129 RESID 11 (L): C 174.450 174.450 175.497 -1.047 RESID 11 (L): CA 52.328 52.328 52.903 -0.575 RESID 11 (L): CB 45.000 45.000 41.554 3.446 RESID 11 (L): H 8.433 8.433 9.195 -0.762 RESID 12 (E): N 128.158 128.158 124.921 3.237 RESID 12 (E): HA 4.294 4.294 4.538 -0.244 RESID 12 (E): C 173.120 173.120 174.449 -1.329 RESID 12 (E): CA 56.964 56.964 56.390 0.574 RESID 12 (E): CB 32.201 32.201 33.374 -1.173 RESID 12 (E): H 8.532 8.532 8.823 -0.291 RESID 13 (D): N 123.077 123.077 126.149 -3.072 RESID 13 (D): HA 4.659 4.659 4.683 -0.024 RESID 13 (D): C 176.090 176.090 176.624 -0.534 RESID 13 (D): CA 55.140 55.140 54.422 0.718 RESID 13 (D): CB 40.524 40.524 42.220 -1.696 RESID 13 (D): H 8.803 8.803 8.734 0.069 RESID 14 (E): N 126.685 126.685 121.168 5.517 RESID 14 (E): HA 4.809 4.809 4.606 0.203 RESID 14 (E): CA 54.574 54.574 54.345 0.229 RESID 14 (E): CB 29.310 29.310 29.550 -0.240 RESID 14 (E): H 10.077 10.077 8.634 1.443 RESID 15 (P): HA 4.273 4.273 4.204 0.069 RESID 15 (P): C 179.110 179.110 178.176 0.934 RESID 15 (P): CA 65.472 65.472 65.705 -0.233 RESID 15 (P): CB 32.462 32.462 31.789 0.673 RESID 16 (L): N 118.358 118.358 117.853 0.505 RESID 16 (L): HA 4.131 4.131 4.157 -0.026 RESID 16 (L): C 179.260 179.260 178.637 0.623 RESID 16 (L): CA 58.306 58.306 58.361 -0.055 RESID 16 (L): CB 41.731 41.731 41.319 0.412 RESID 16 (L): H 8.851 8.851 8.181 0.670 RESID 17 (I): N 117.680 117.680 119.626 -1.946 RESID 17 (I): HA 3.832 3.832 3.696 0.136 RESID 17 (I): C 178.230 178.230 177.902 0.328 RESID 17 (I): CA 63.344 63.344 64.870 -1.526 RESID 17 (I): CB 36.564 36.564 37.238 -0.674 RESID 17 (I): H 6.886 6.886 7.463 -0.577 RESID 18 (A): N 122.321 122.321 122.589 -0.268 RESID 18 (A): HA 3.720 3.720 4.014 -0.294 RESID 18 (A): C 178.900 178.900 179.715 -0.815 RESID 18 (A): CA 55.890 55.890 55.461 0.429 RESID 18 (A): CB 18.165 18.165 18.180 -0.014 RESID 18 (A): H 7.988 7.988 8.556 -0.568 RESID 19 (M): N 115.807 115.807 117.800 -1.993 RESID 19 (M): HA 3.999 3.999 4.131 -0.132 RESID 19 (M): C 177.180 177.180 178.347 -1.167 RESID 19 (M): CA 58.144 58.144 59.212 -1.068 RESID 19 (M): CB 32.852 32.852 32.734 0.118 RESID 19 (M): H 8.204 8.204 8.560 -0.356 RESID 20 (N): N 117.843 117.843 118.841 -0.998 RESID 20 (N): HA 4.545 4.545 4.650 -0.105 RESID 20 (N): C 179.590 179.590 178.531 1.059 RESID 20 (N): CA 56.222 56.222 56.565 -0.342 RESID 20 (N): CB 38.005 38.005 38.925 -0.920 RESID 20 (N): H 7.839 7.839 8.123 -0.284 RESID 21 (L): N 121.749 121.749 122.149 -0.400 RESID 21 (L): HA 4.055 4.055 4.117 -0.062 RESID 21 (L): C 177.750 177.750 178.466 -0.716 RESID 21 (L): CA 58.268 58.268 58.342 -0.074 RESID 21 (L): CB 42.605 42.605 41.999 0.606 RESID 21 (L): H 8.601 8.601 8.821 -0.220 RESID 22 (Q): N 120.991 120.991 119.821 1.170 RESID 22 (Q): HA 3.935 3.935 3.936 -0.001 RESID 22 (Q): C 178.070 178.070 178.478 -0.408 RESID 22 (Q): CA 60.463 60.463 59.593 0.870 RESID 22 (Q): CB 26.902 26.902 28.615 -1.713 RESID 22 (Q): H 8.749 8.749 8.491 0.258 RESID 23 (Y): N 117.446 117.446 118.390 -0.944 RESID 23 (Y): HA 4.517 4.517 4.610 -0.093 RESID 23 (Y): C 178.210 178.210 178.282 -0.072 RESID 23 (Y): CA 59.425 59.425 61.175 -1.750 RESID 23 (Y): CB 36.975 36.975 38.111 -1.137 RESID 23 (Y): H 8.450 8.450 8.700 -0.250 RESID 24 (A): N 121.627 121.627 123.341 -1.714 RESID 24 (A): HA 4.100 4.100 4.035 0.065 RESID 24 (A): C 180.910 180.910 179.154 1.756 RESID 24 (A): CA 55.060 55.060 54.910 0.150 RESID 24 (A): CB 18.070 18.070 18.060 0.010 RESID 24 (A): H 7.765 7.765 7.966 -0.201 RESID 25 (F): N 115.589 115.589 117.970 -2.381 RESID 25 (F): HA 3.940 3.940 4.099 -0.159 RESID 25 (F): C 179.090 179.090 178.464 0.626 RESID 25 (F): CA 63.453 63.453 62.598 0.855 RESID 25 (F): CB 39.484 39.484 38.895 0.589 RESID 25 (F): H 8.348 8.348 8.745 -0.397 RESID 26 (E): N 121.198 121.198 119.374 1.824 RESID 26 (E): HA 4.429 4.429 4.261 0.168 RESID 26 (E): C 181.680 181.680 178.705 2.975 RESID 26 (E): CA 59.737 59.737 58.929 0.808 RESID 26 (E): CB 28.925 28.925 29.370 -0.445 RESID 26 (E): H 8.822 8.822 8.482 0.340 RESID 27 (D): N 121.846 121.846 118.334 3.512 RESID 27 (D): HA 4.468 4.468 4.478 -0.010 RESID 27 (D): C 177.880 177.880 177.970 -0.090 RESID 27 (D): CA 56.996 56.996 56.640 0.356 RESID 27 (D): CB 40.640 40.640 40.976 -0.336 RESID 27 (D): H 8.424 8.424 7.789 0.635 RESID 28 (E): N 115.759 115.759 117.099 -1.340 RESID 28 (E): HA 4.331 4.331 4.386 -0.055 RESID 28 (E): C 176.460 176.460 176.515 -0.055 RESID 28 (E): CA 55.395 55.395 56.063 -0.668 RESID 28 (E): CB 30.264 30.264 30.188 0.076 RESID 28 (E): H 7.170 7.170 7.620 -0.450 RESID 29 (G): N 106.899 106.899 106.723 0.176 RESID 29 (G): C 173.160 173.160 172.631 0.529 RESID 29 (G): CA 45.589 45.589 45.131 0.458 RESID 29 (G): H 7.889 7.889 7.571 0.318 RESID 30 (A): N 121.007 121.007 121.359 -0.352 RESID 30 (A): HA 4.680 4.680 5.159 -0.479 RESID 30 (A): C 175.880 175.880 175.116 0.764 RESID 30 (A): CA 50.666 50.666 50.675 -0.009 RESID 30 (A): CB 21.882 21.882 22.244 -0.362 RESID 30 (A): H 7.743 7.743 7.670 0.073 RESID 31 (E): N 120.065 120.065 120.091 -0.026 RESID 31 (E): HA 4.664 4.664 4.728 -0.064 RESID 31 (E): C 175.430 175.430 174.617 0.813 RESID 31 (E): CA 55.136 55.136 55.039 0.097 RESID 31 (E): CB 32.126 32.126 32.273 -0.147 RESID 31 (E): H 8.595 8.595 8.647 -0.052 RESID 32 (V): N 123.414 123.414 125.877 -2.463 RESID 32 (V): HA 4.787 4.787 4.681 0.106 RESID 32 (V): C 175.290 175.290 175.564 -0.274 RESID 32 (V): CA 60.802 60.802 60.659 0.143 RESID 32 (V): CB 34.991 34.991 33.473 1.518 RESID 32 (V): H 8.872 8.872 8.470 0.402 RESID 33 (V): N 128.158 128.158 128.113 0.045 RESID 33 (V): HA 4.226 4.226 4.344 -0.118 RESID 33 (V): C 173.830 173.830 174.675 -0.845 RESID 33 (V): CA 60.990 60.990 60.949 0.041 RESID 33 (V): CB 33.736 33.736 33.941 -0.205 RESID 33 (V): H 9.042 9.042 9.012 0.030 RESID 34 (V): N 126.239 126.239 125.938 0.301 RESID 34 (V): HA 4.751 4.751 4.673 0.078 RESID 34 (V): C 175.100 175.100 174.927 0.173 RESID 34 (V): CA 61.389 61.389 61.114 0.276 RESID 34 (V): CB 33.193 33.193 33.328 -0.135 RESID 34 (V): H 8.522 8.522 8.476 0.046 RESID 35 (A): N 129.955 129.955 129.351 0.604 RESID 35 (A): HA 4.682 4.682 4.883 -0.201 RESID 35 (A): C 174.380 174.380 175.904 -1.524 RESID 35 (A): CA 50.154 50.154 50.604 -0.450 RESID 35 (A): CB 22.922 22.922 22.631 0.291 RESID 35 (A): H 9.388 9.388 9.010 0.378 RESID 36 (A): N 121.011 121.011 123.078 -2.067 RESID 36 (A): HA 4.632 4.632 4.663 -0.031 RESID 36 (A): C 176.490 176.490 176.595 -0.105 RESID 36 (A): CA 51.778 51.778 52.590 -0.812 RESID 36 (A): CB 21.506 21.506 19.562 1.944 RESID 36 (A): H 8.539 8.539 8.725 -0.186 RESID 37 (T): N 102.880 102.880 106.489 -3.609 RESID 37 (T): HA 4.620 4.620 4.503 0.117 RESID 37 (T): C 174.710 174.710 175.555 -0.845 RESID 37 (T): CA 57.520 57.520 59.183 -1.663 RESID 37 (T): CB 72.972 72.972 72.344 0.628 RESID 37 (T): H 7.019 7.019 7.129 -0.110 RESID 38 (C): N 120.553 120.553 121.135 -0.582 RESID 38 (C): HA 3.677 3.677 4.024 -0.347 RESID 38 (C): C 176.020 176.020 176.881 -0.861 RESID 38 (C): CA 63.179 63.179 63.931 -0.752 RESID 38 (C): CB 26.317 26.317 27.296 -0.979 RESID 38 (C): H 9.398 9.398 9.024 0.374 RESID 39 (E): N 118.521 118.521 120.248 -1.727 RESID 39 (E): HA 3.829 3.829 3.934 -0.105 RESID 39 (E): C 179.470 179.470 179.098 0.372 RESID 39 (E): CA 60.594 60.594 59.761 0.834 RESID 39 (E): CB 28.963 28.963 29.218 -0.256 RESID 39 (E): H 8.960 8.960 8.583 0.377 RESID 40 (Q): N 118.602 118.602 118.821 -0.219 RESID 40 (Q): HA 4.021 4.021 3.986 0.035 RESID 40 (Q): C 176.211 176.211 178.446 -2.235 RESID 40 (Q): CA 58.306 58.306 58.621 -0.315 RESID 40 (Q): CB 28.925 28.925 28.578 0.347 RESID 40 (Q): H 7.855 7.855 7.961 -0.106 RESID 41 (A): N 122.395 122.395 123.140 -0.745 RESID 41 (A): HA 3.735 3.735 3.965 -0.230 RESID 41 (A): C 178.440 178.440 179.444 -1.004 RESID 41 (A): CA 55.178 55.178 55.264 -0.086 RESID 41 (A): CB 19.872 19.872 18.434 1.438 RESID 41 (A): H 8.009 8.009 7.762 0.247 RESID 42 (L): N 116.832 116.832 118.150 -1.318 RESID 42 (L): HA 3.875 3.875 3.866 0.009 RESID 42 (L): C 180.080 180.080 179.074 1.006 RESID 42 (L): CA 58.011 58.011 57.433 0.578 RESID 42 (L): CB 40.961 40.961 41.223 -0.262 RESID 42 (L): H 8.497 8.497 8.497 0.000 RESID 43 (K): N 121.087 121.087 120.167 0.920 RESID 43 (K): HA 4.065 4.065 3.955 0.110 RESID 43 (K): C 178.500 178.500 178.695 -0.195 RESID 43 (K): CA 59.256 59.256 59.218 0.038 RESID 43 (K): CB 32.295 32.295 32.035 0.260 RESID 43 (K): H 7.593 7.593 7.826 -0.233 RESID 44 (S): N 115.150 115.150 115.762 -0.612 RESID 44 (S): HA 4.130 4.130 4.220 -0.090 RESID 44 (S): C 176.430 176.430 176.920 -0.490 RESID 44 (S): CA 62.900 62.900 61.212 1.688 RESID 44 (S): CB 62.900 62.900 62.936 -0.036 RESID 44 (S): H 8.100 8.100 7.904 0.196 RESID 45 (L): N 120.050 120.050 121.551 -1.501 RESID 45 (L): HA 4.121 4.121 4.056 0.065 RESID 45 (L): C 177.260 177.260 178.045 -0.785 RESID 45 (L): CA 56.770 56.770 57.338 -0.568 RESID 45 (L): CB 42.389 42.389 41.035 1.354 RESID 45 (L): H 8.050 8.050 8.319 -0.269 RESID 46 (A): N 119.940 119.940 119.741 0.199 RESID 46 (A): HA 4.093 4.093 4.162 -0.069 RESID 46 (A): C 179.310 179.310 178.780 0.530 RESID 46 (A): CA 54.126 54.126 53.652 0.474 RESID 46 (A): CB 18.412 18.412 19.172 -0.760 RESID 46 (A): H 7.360 7.360 7.366 -0.006 RESID 47 (D): N 115.277 115.277 119.020 -3.743 RESID 47 (D): HA 4.610 4.610 4.487 0.123 RESID 47 (D): C 175.930 175.930 176.768 -0.838 RESID 47 (D): CA 55.087 55.087 55.584 -0.497 RESID 47 (D): CB 42.364 42.364 41.483 0.881 RESID 47 (D): H 7.583 7.583 8.344 -0.761 RESID 48 (N): N 116.977 116.977 116.026 0.951 RESID 48 (N): HA 5.219 5.219 5.136 0.083 RESID 48 (N): CA 51.096 51.096 50.953 0.143 RESID 48 (N): CB 42.381 42.381 40.184 2.197 RESID 48 (N): H 7.727 7.727 8.208 -0.481 RESID 49 (P): HA 4.551 4.551 4.610 -0.059 RESID 49 (P): C 174.890 174.890 175.516 -0.626 RESID 49 (P): CA 62.093 62.093 62.236 -0.143 RESID 49 (P): CB 29.940 29.940 31.066 -1.126 RESID 50 (I): N 122.280 122.280 124.304 -2.024 RESID 50 (I): HA 3.908 3.908 3.882 0.026 RESID 50 (I): C 174.840 174.840 175.923 -1.083 RESID 50 (I): CA 58.580 58.580 60.907 -2.327 RESID 50 (I): CB 38.850 38.850 36.763 2.087 RESID 50 (I): H 7.420 7.420 7.887 -0.467 RESID 51 (D): N 123.770 123.770 126.934 -3.164 RESID 51 (D): HA 4.749 4.749 4.633 0.116 RESID 51 (D): C 175.114 175.114 175.822 -0.708 RESID 51 (D): CA 56.930 56.930 56.173 0.757 RESID 51 (D): CB 44.360 44.360 43.157 1.203 RESID 51 (D): H 9.310 9.310 8.655 0.655 RESID 52 (V): N 114.454 114.454 116.320 -1.866 RESID 52 (V): HA 4.874 4.874 4.967 -0.093 RESID 52 (V): C 171.129 171.129 172.955 -1.826 RESID 52 (V): CA 59.850 59.850 59.834 0.016 RESID 52 (V): CB 32.980 32.980 35.240 -2.260 RESID 52 (V): H 7.580 7.580 7.700 -0.120 RESID 53 (A): N 124.620 124.620 126.472 -1.852 RESID 53 (A): HA 5.665 5.665 5.360 0.305 RESID 53 (A): C 175.100 175.100 175.191 -0.091 RESID 53 (A): CA 49.810 49.810 50.045 -0.235 RESID 53 (A): CB 25.750 25.750 22.890 2.860 RESID 53 (A): H 7.780 7.780 8.737 -0.957 RESID 54 (V): N 118.950 118.950 116.873 2.077 RESID 54 (V): HA 4.647 4.647 4.860 -0.213 RESID 54 (V): C 174.020 174.020 174.352 -0.332 RESID 54 (V): CA 61.580 61.580 61.069 0.511 RESID 54 (V): CB 34.320 34.320 33.820 0.500 RESID 54 (V): H 8.730 8.730 8.947 -0.217 RESID 55 (L): N 124.820 124.820 128.742 -3.922 RESID 55 (L): HA 4.953 4.953 4.711 0.242 RESID 55 (L): C 176.110 176.110 175.242 0.868 RESID 55 (L): CA 53.540 53.540 54.010 -0.470 RESID 55 (L): CB 42.690 42.690 42.658 0.032 RESID 55 (L): H 9.240 9.240 9.276 -0.036 RESID 56 (D): N 124.220 124.220 124.633 -0.413 RESID 56 (D): HA 5.629 5.629 5.670 -0.041 RESID 56 (D): C 174.460 174.460 177.006 -2.546 RESID 56 (D): CA 52.930 52.930 53.738 -0.808 RESID 56 (D): CB 43.400 43.400 43.109 0.291 RESID 56 (D): H 8.360 8.360 8.837 -0.477 RESID 57 (V): N 119.581 119.581 122.328 -2.747 RESID 57 (V): HA 4.239 4.239 4.032 0.207 RESID 57 (V): C 175.480 175.480 176.400 -0.920 RESID 57 (V): CA 64.564 64.564 62.294 2.270 RESID 57 (V): CB 32.520 32.520 31.390 1.130 RESID 57 (V): H 7.022 7.022 8.158 -1.136 RESID 58 (N): N 114.490 114.490 119.478 -4.988 RESID 58 (N): HA 4.693 4.693 4.704 -0.011 RESID 58 (N): C 173.400 173.400 175.129 -1.729 RESID 58 (N): CA 53.570 53.570 52.120 1.450 RESID 58 (N): CB 38.820 38.820 37.205 1.615 RESID 58 (N): H 8.600 8.600 8.198 0.402 RESID 59 (L): N 130.670 130.670 119.153 11.517 RESID 59 (L): HA 4.647 4.647 4.458 0.189 RESID 59 (L): C 175.340 175.340 177.598 -2.258 RESID 59 (L): CA 53.550 53.550 55.498 -1.948 RESID 59 (L): CB 41.430 41.430 42.593 -1.163 RESID 59 (L): H 8.260 8.260 7.627 0.633 RESID 60 (G): N 109.030 109.030 104.875 4.155 RESID 60 (G): CA 44.610 44.610 45.284 -0.674 RESID 60 (G): H 7.860 7.860 7.557 0.303 RESID 61 (P): HA 4.385 4.385 4.339 0.046 RESID 61 (P): C 177.960 177.960 177.321 0.639 RESID 61 (P): CA 64.888 64.888 65.047 -0.159 RESID 61 (P): CB 32.070 32.070 32.334 -0.264 RESID 62 (K): N 115.984 115.984 113.490 2.494 RESID 62 (K): HA 4.524 4.524 4.561 -0.037 RESID 62 (K): C 175.810 175.810 175.607 0.203 RESID 62 (K): CA 55.444 55.444 56.121 -0.677 RESID 62 (K): CB 33.216 33.216 33.433 -0.217 RESID 62 (K): H 8.625 8.625 7.835 0.790 RESID 63 (S): N 113.432 113.432 116.763 -3.331 RESID 63 (S): HA 4.609 4.609 4.232 0.377 RESID 63 (S): C 172.560 172.560 173.261 -0.701 RESID 63 (S): CA 57.715 57.715 59.116 -1.401 RESID 63 (S): CB 64.866 64.866 63.134 1.732 RESID 63 (S): H 7.389 7.389 7.954 -0.565 RESID 64 (H): N 122.580 122.580 117.925 4.655 RESID 64 (H): HA 5.833 5.833 5.038 0.795 RESID 64 (H): C 176.210 176.210 175.251 0.959 RESID 64 (H): CA 54.006 54.006 53.971 0.035 RESID 64 (H): CB 34.092 34.092 33.046 1.046 RESID 64 (H): H 7.762 7.762 7.612 0.150 RESID 65 (C): N 111.478 111.478 121.536 -10.058 RESID 65 (C): HA 4.342 4.342 4.507 -0.165 RESID 65 (C): C 175.881 175.881 174.819 1.062 RESID 65 (C): CA 57.980 57.980 58.332 -0.352 RESID 65 (C): CB 29.790 29.790 26.390 3.401 RESID 65 (C): H 7.946 7.946 8.440 -0.494 RESID 66 (G): N 120.340 120.340 113.216 7.124 RESID 66 (G): CA 48.880 48.880 46.006 2.874 RESID 66 (G): H 11.290 11.290 8.188 3.102 RESID 67 (P): HA 4.386 4.386 4.251 0.135 RESID 67 (P): C 179.860 179.860 178.178 1.682 RESID 67 (P): CA 65.388 65.388 65.557 -0.169 RESID 67 (P): CB 32.970 32.970 31.358 1.612 RESID 68 (V): N 116.564 116.564 117.052 -0.488 RESID 68 (V): HA 3.494 3.494 3.561 -0.067 RESID 68 (V): C 176.350 176.350 177.452 -1.102 RESID 68 (V): CA 64.839 64.839 66.161 -1.322 RESID 68 (V): CB 31.396 31.396 31.184 0.212 RESID 68 (V): H 7.471 7.471 7.872 -0.401 RESID 69 (A): N 122.825 122.825 122.713 0.112 RESID 69 (A): HA 3.085 3.085 3.266 -0.181 RESID 69 (A): C 179.280 179.280 178.887 0.393 RESID 69 (A): CA 55.209 55.209 55.136 0.073 RESID 69 (A): CB 18.141 18.141 18.066 0.075 RESID 69 (A): H 7.880 7.880 7.712 0.168 RESID 70 (D): N 116.269 116.269 119.313 -3.044 RESID 70 (D): HA 4.314 4.314 4.253 0.061 RESID 70 (D): C 178.300 178.300 177.973 0.327 RESID 70 (D): CA 57.530 57.530 57.539 -0.009 RESID 70 (D): CB 40.582 40.582 40.685 -0.103 RESID 70 (D): H 8.316 8.316 7.821 0.495 RESID 71 (A): N 122.771 122.771 121.917 0.854 RESID 71 (A): HA 4.045 4.045 4.023 0.022 RESID 71 (A): C 180.700 180.700 180.129 0.571 RESID 71 (A): CA 55.062 55.062 55.013 0.049 RESID 71 (A): CB 18.675 18.675 18.343 0.332 RESID 71 (A): H 7.156 7.156 7.936 -0.780 RESID 72 (L): N 119.021 119.021 118.275 0.746 RESID 72 (L): HA 3.824 3.824 3.817 0.006 RESID 72 (L): C 179.560 179.560 179.215 0.345 RESID 72 (L): CA 58.351 58.351 57.525 0.826 RESID 72 (L): CB 40.437 40.437 41.255 -0.818 RESID 72 (L): H 8.250 8.250 7.941 0.309 RESID 73 (K): N 120.087 120.087 119.731 0.356 RESID 73 (K): HA 4.431 4.431 4.120 0.311 RESID 73 (K): C 181.310 181.310 180.157 1.153 RESID 73 (K): CA 59.307 59.307 59.302 0.005 RESID 73 (K): CB 32.404 32.404 31.751 0.653 RESID 73 (K): H 8.383 8.383 8.464 -0.081 RESID 74 (Q): N 118.982 118.982 118.541 0.441 RESID 74 (Q): HA 4.074 4.074 4.152 -0.078 RESID 74 (Q): C 177.620 177.620 177.823 -0.203 RESID 74 (Q): CA 58.834 58.834 58.476 0.358 RESID 74 (Q): CB 28.505 28.505 28.606 -0.101 RESID 74 (Q): H 8.015 8.015 8.543 -0.528 RESID 75 (R): N 116.770 116.770 116.374 0.396 RESID 75 (R): HA 4.272 4.272 4.402 -0.130 RESID 75 (R): C 174.310 174.310 175.178 -0.868 RESID 75 (R): CA 55.950 55.950 55.381 0.569 RESID 75 (R): CB 31.780 31.780 30.231 1.549 RESID 75 (R): H 7.240 7.240 7.484 -0.244 RESID 76 (A): N 122.020 122.020 120.507 1.513 RESID 76 (A): HA 4.050 4.050 4.058 -0.008 RESID 76 (A): C 176.240 176.240 177.313 -1.073 RESID 76 (A): CA 53.170 53.170 52.951 0.219 RESID 76 (A): CB 16.650 16.650 17.227 -0.577 RESID 76 (A): H 8.065 8.065 7.487 0.578 RESID 77 (I): N 122.300 122.300 119.958 2.342 RESID 77 (I): HA 4.502 4.502 4.301 0.201 RESID 77 (I): CA 58.610 58.610 58.852 -0.242 RESID 77 (I): CB 40.000 40.000 39.078 0.922 RESID 77 (I): H 8.080 8.080 8.167 -0.087 RESID 78 (P): HA 4.454 4.454 4.577 -0.123 RESID 78 (P): C 174.680 174.680 175.493 -0.813 RESID 78 (P): CA 62.622 62.622 62.717 -0.094 RESID 78 (P): CB 32.772 32.772 32.214 0.558 RESID 79 (F): N 109.800 109.800 116.124 -6.324 RESID 79 (F): HA 5.656 5.656 5.586 0.070 RESID 79 (F): C 172.780 172.780 173.637 -0.857 RESID 79 (F): CA 55.612 55.612 55.786 -0.174 RESID 79 (F): CB 42.181 42.181 42.253 -0.072 RESID 79 (F): H 7.463 7.463 7.950 -0.487 RESID 80 (I): N 114.746 114.746 120.554 -5.808 RESID 80 (I): HA 4.545 4.545 4.605 -0.060 RESID 80 (I): C 174.750 174.750 175.305 -0.555 RESID 80 (I): CA 58.914 58.914 59.762 -0.848 RESID 80 (I): CB 43.079 43.079 41.669 1.410 RESID 80 (I): H 8.024 8.024 8.327 -0.303 RESID 81 (L): N 124.450 124.450 127.143 -2.693 RESID 81 (L): HA 5.470 5.470 5.110 0.360 RESID 81 (L): C 175.620 175.620 176.187 -0.567 RESID 81 (L): CA 53.345 53.345 53.097 0.248 RESID 81 (L): CB 43.304 43.304 39.888 3.416 RESID 81 (L): H 8.935 8.935 9.015 -0.080 RESID 82 (H): N 126.167 126.167 126.575 -0.408 RESID 82 (H): HA 5.880 5.880 5.636 0.244 RESID 82 (H): C 172.730 172.730 174.577 -1.847 RESID 82 (H): CA 52.947 52.947 53.856 -0.909 RESID 82 (H): CB 31.171 31.171 31.676 -0.505 RESID 82 (H): H 8.828 8.828 9.008 -0.180 RESID 83 (T): N 114.001 114.001 120.285 -6.284 RESID 83 (T): HA 5.305 5.305 4.529 0.776 RESID 83 (T): C 172.800 172.800 173.542 -0.742 RESID 83 (T): CA 58.807 58.807 61.243 -2.436 RESID 83 (T): CB 69.366 69.366 70.299 -0.933 RESID 83 (T): H 7.252 7.252 8.786 -1.534 RESID 84 (G): N 115.666 115.666 111.595 4.071 RESID 84 (G): C 173.764 173.764 173.565 0.199 RESID 84 (G): CA 45.284 45.284 45.078 0.206 RESID 84 (G): H 8.483 8.483 8.905 -0.422 RESID 85 (D): N 123.490 123.490 120.489 3.001 RESID 85 (D): HA 4.982 4.982 4.937 0.045 RESID 85 (D): C 175.829 175.829 175.825 0.004 RESID 85 (D): CA 53.420 53.420 53.133 0.287 RESID 85 (D): CB 41.560 41.560 41.728 -0.168 RESID 85 (D): H 8.510 8.510 7.910 0.600 RESID 86 (L): N 122.010 122.010 125.969 -3.959 RESID 86 (L): HA 3.997 3.997 4.529 -0.532 RESID 86 (L): C 178.242 178.242 176.949 1.293 RESID 86 (L): CA 57.410 57.410 55.486 1.923 RESID 86 (L): CB 42.000 42.000 42.647 -0.647 RESID 86 (L): H 8.210 8.210 8.661 -0.451 RESID 87 (D): N 117.260 117.260 119.568 -2.308 RESID 87 (D): HA 4.535 4.535 4.546 -0.011 RESID 87 (D): C 178.351 178.351 178.797 -0.446 RESID 87 (D): CA 56.010 56.010 56.935 -0.925 RESID 87 (D): CB 41.400 41.400 41.010 0.390 RESID 87 (D): H 8.290 8.290 7.863 0.427 RESID 88 (R): N 120.750 120.750 120.517 0.233 RESID 88 (R): HA 4.015 4.015 4.077 -0.062 RESID 88 (R): C 177.300 177.300 178.432 -1.132 RESID 88 (R): CA 58.340 58.340 58.411 -0.071 RESID 88 (R): CB 30.460 30.460 30.608 -0.148 RESID 88 (R): H 8.040 8.040 8.083 -0.043 RESID 89 (H): N 115.580 115.580 116.806 -1.226 RESID 89 (H): HA 5.026 5.026 4.694 0.332 RESID 89 (H): C 175.670 175.670 176.228 -0.558 RESID 89 (H): CA 55.300 55.300 55.527 -0.227 RESID 89 (H): CB 29.890 29.890 29.218 0.672 RESID 89 (H): H 7.900 7.900 8.443 -0.543 RESID 90 (G): N 108.320 108.320 108.432 -0.112 RESID 90 (G): C 175.880 175.880 175.298 0.582 RESID 90 (G): CA 48.310 48.310 46.975 1.335 RESID 90 (G): H 7.790 7.790 7.741 0.049 RESID 91 (E): N 120.490 120.490 121.729 -1.239 RESID 91 (E): HA 4.043 4.043 4.029 0.014 RESID 91 (E): C 178.410 178.410 178.262 0.148 RESID 91 (E): CA 59.200 59.200 59.001 0.199 RESID 91 (E): CB 29.240 29.240 29.189 0.051 RESID 91 (E): H 8.580 8.580 8.000 0.580 RESID 92 (L): N 121.740 121.740 120.691 1.049 RESID 92 (L): HA 4.048 4.048 4.011 0.037 RESID 92 (L): C 178.630 178.630 178.739 -0.109 RESID 92 (L): CA 57.690 57.690 57.905 -0.215 RESID 92 (L): CB 41.820 41.820 41.730 0.090 RESID 92 (L): H 7.690 7.690 7.955 -0.265 RESID 93 (L): N 117.310 117.310 118.803 -1.493 RESID 93 (L): HA 3.881 3.881 3.823 0.058 RESID 93 (L): C 174.967 174.967 179.176 -4.209 RESID 93 (L): CA 57.940 57.940 58.261 -0.321 RESID 93 (L): CB 40.640 40.640 41.220 -0.580 RESID 93 (L): H 8.160 8.160 8.129 0.031 RESID 94 (R): N 117.940 117.940 118.083 -0.143 RESID 94 (R): HA 4.120 4.120 4.098 0.022 RESID 94 (R): C 177.870 177.870 178.181 -0.311 RESID 94 (R): CA 58.450 58.450 59.058 -0.608 RESID 94 (R): CB 30.370 30.370 30.111 0.259 RESID 94 (R): H 7.770 7.770 8.369 -0.599 RESID 95 (K): N 118.380 118.380 120.140 -1.760 RESID 95 (K): HA 4.160 4.160 4.175 -0.015 RESID 95 (K): C 177.730 177.730 177.958 -0.228 RESID 95 (K): CA 57.600 57.600 58.725 -1.125 RESID 95 (K): CB 32.770 32.770 32.858 -0.088 RESID 95 (K): H 7.640 7.640 7.647 -0.007 RESID 96 (I): N 120.160 120.160 117.866 2.294 RESID 96 (I): HA 3.781 3.781 3.988 -0.207 RESID 96 (I): C 175.840 175.840 175.099 0.741 RESID 96 (I): CA 63.720 63.720 63.847 -0.127 RESID 96 (I): CB 38.670 38.670 39.067 -0.397 RESID 96 (I): H 7.980 7.980 7.671 0.309 RESID 97 (D): N 120.510 120.510 119.403 1.107 RESID 97 (D): HA 4.380 4.380 4.237 0.143 RESID 97 (D): C 173.580 173.580 173.893 -0.313 RESID 97 (D): CA 54.300 54.300 55.128 -0.828 RESID 97 (D): CB 39.490 39.490 40.090 -0.600 RESID 97 (D): H 8.160 8.160 8.323 -0.163 RESID 98 (A): N 123.800 123.800 123.781 0.019 RESID 98 (A): HA 4.550 4.550 4.652 -0.102 RESID 98 (A): CA 49.860 49.860 50.770 -0.910 RESID 98 (A): CB 21.070 21.070 20.424 0.646 RESID 98 (A): H 7.680 7.680 7.924 -0.244 RESID 99 (P): HA 4.370 4.370 4.481 -0.111 RESID 99 (P): C 174.760 174.760 175.576 -0.816 RESID 99 (P): CA 62.950 62.950 63.316 -0.366 RESID 99 (P): CB 32.310 32.310 31.975 0.335 RESID 100 (V): N 120.490 120.490 122.036 -1.546 RESID 100 (V): HA 4.832 4.832 4.857 -0.025 RESID 100 (V): C 176.650 176.650 175.496 1.154 RESID 100 (V): CA 60.450 60.450 61.121 -0.671 RESID 100 (V): CB 34.830 34.830 34.952 -0.122 RESID 100 (V): H 8.270 8.270 8.197 0.073 RESID 101 (M): N 127.420 127.420 125.470 1.950 RESID 101 (M): HA 4.705 4.705 4.787 -0.082 RESID 101 (M): C 174.490 174.490 174.626 -0.136 RESID 101 (M): CA 54.730 54.730 53.513 1.217 RESID 101 (M): CB 34.560 34.560 34.485 0.075 RESID 101 (M): H 9.240 9.240 9.333 -0.093 RESID 102 (A): N 128.590 128.590 128.507 0.083 RESID 102 (A): HA 4.608 4.608 5.216 -0.608 RESID 102 (A): C 177.935 177.935 176.898 1.037 RESID 102 (A): CA 51.930 51.930 51.241 0.689 RESID 102 (A): CB 19.040 19.040 20.147 -1.107 RESID 102 (A): H 8.760 8.760 8.466 0.294 RESID 103 (K): N 120.200 120.200 122.508 -2.308 RESID 103 (K): HA 4.284 4.284 4.937 -0.653 RESID 103 (K): CA 54.370 54.370 54.217 0.153 RESID 103 (K): CB 34.190 34.190 32.410 1.780 RESID 103 (K): H 7.300 7.300 7.994 -0.694 RESID 104 (P): HA 4.611 4.611 4.512 0.099 RESID 104 (P): C 174.980 174.980 175.561 -0.581 RESID 104 (P): CA 62.626 62.626 62.617 0.009 RESID 104 (P): CB 33.867 33.867 32.364 1.503 RESID 105 (A): N 125.082 125.082 124.714 0.368 RESID 105 (A): HA 4.576 4.576 4.474 0.102 RESID 105 (A): C 176.890 176.890 176.245 0.645 RESID 105 (A): CA 51.177 51.177 51.303 -0.126 RESID 105 (A): CB 21.735 21.735 21.675 0.060 RESID 105 (A): H 8.668 8.668 8.213 0.455 RESID 106 (D): N 122.306 122.306 124.169 -1.863 RESID 106 (D): HA 4.636 4.636 4.629 0.007 RESID 106 (D): C 178.383 178.383 177.612 0.771 RESID 106 (D): CA 54.312 54.312 53.876 0.436 RESID 106 (D): CB 41.260 41.260 42.340 -1.080 RESID 106 (D): H 8.867 8.867 8.439 0.428 RESID 107 (T): N 119.540 119.540 117.671 1.869 RESID 107 (T): HA 3.573 3.573 4.038 -0.465 RESID 107 (T): C 176.393 176.393 176.433 -0.040 RESID 107 (T): CA 65.940 65.940 64.708 1.232 RESID 107 (T): CB 68.191 68.191 68.630 -0.439 RESID 107 (T): H 8.658 8.658 8.535 0.123 RESID 108 (S): N 117.095 117.095 117.385 -0.290 RESID 108 (S): HA 4.140 4.140 4.061 0.079 RESID 108 (S): C 176.143 176.143 175.911 0.232 RESID 108 (S): CA 61.650 61.650 62.413 -0.763 RESID 108 (S): CB 62.450 62.450 62.447 0.003 RESID 108 (S): H 8.480 8.480 8.677 -0.197 RESID 109 (D): N 122.520 122.520 123.666 -1.146 RESID 109 (D): HA 4.400 4.400 4.420 -0.020 RESID 109 (D): C 178.499 178.499 178.648 -0.149 RESID 109 (D): CA 56.990 56.990 57.421 -0.431 RESID 109 (D): CB 40.560 40.560 40.750 -0.190 RESID 109 (D): H 7.350 7.350 7.702 -0.352 RESID 110 (V): N 120.210 120.210 119.479 0.731 RESID 110 (V): HA 3.262 3.262 3.629 -0.367 RESID 110 (V): C 176.535 176.535 178.017 -1.482 RESID 110 (V): CA 66.090 66.090 65.865 0.225 RESID 110 (V): CB 31.400 31.400 30.667 0.733 RESID 110 (V): H 7.440 7.440 7.828 -0.388 RESID 111 (A): N 118.790 118.790 122.016 -3.226 RESID 111 (A): HA 3.264 3.264 2.752 0.512 RESID 111 (A): C 179.030 179.030 179.280 -0.250 RESID 111 (A): CA 54.590 54.590 54.719 -0.129 RESID 111 (A): CB 16.480 16.480 17.523 -1.044 RESID 111 (A): H 7.610 7.610 7.866 -0.256 RESID 112 (K): N 115.540 115.540 118.350 -2.810 RESID 112 (K): HA 3.750 3.750 3.853 -0.103 RESID 112 (K): C 179.470 179.470 179.204 0.266 RESID 112 (K): CA 60.020 60.020 59.869 0.151 RESID 112 (K): CB 32.680 32.680 32.237 0.443 RESID 112 (K): H 7.840 7.840 8.118 -0.278 RESID 113 (R): N 118.590 118.590 118.327 0.263 RESID 113 (R): HA 4.021 4.021 4.083 -0.062 RESID 113 (R): C 179.120 179.120 178.620 0.500 RESID 113 (R): CA 58.180 58.180 58.473 -0.293 RESID 113 (R): CB 29.530 29.530 29.558 -0.028 RESID 113 (R): H 7.860 7.860 7.853 0.007 RESID 114 (A): N 120.520 120.520 122.533 -2.013 RESID 114 (A): HA 4.046 4.046 4.199 -0.153 RESID 114 (A): C 179.280 179.280 179.758 -0.478 RESID 114 (A): CA 55.070 55.070 55.060 0.010 RESID 114 (A): CB 17.920 17.920 18.701 -0.781 RESID 114 (A): H 8.190 8.190 7.613 0.577 RESID 115 (L): N 115.820 115.820 118.324 -2.504 RESID 115 (L): HA 4.225 4.225 4.040 0.185 RESID 115 (L): C 180.490 180.490 179.314 1.176 RESID 115 (L): CA 57.600 57.600 57.564 0.036 RESID 115 (L): CB 40.590 40.590 41.480 -0.890 RESID 115 (L): H 8.320 8.320 8.605 -0.285 RESID 116 (E): N 119.789 119.789 119.311 0.478 RESID 116 (E): HA 4.109 4.109 4.025 0.084 RESID 116 (E): C 178.790 178.790 178.637 0.153 RESID 116 (E): CA 58.625 58.625 59.266 -0.640 RESID 116 (E): CB 29.548 29.548 29.415 0.133 RESID 116 (E): H 7.904 7.904 8.263 -0.359 RESID 117 (M): N 116.426 116.426 116.408 0.018 RESID 117 (M): HA 4.245 4.245 4.316 -0.071 RESID 117 (M): C 176.890 176.890 178.654 -1.764 RESID 117 (M): CA 57.638 57.638 57.643 -0.005 RESID 117 (M): CB 33.467 33.467 32.879 0.588 RESID 117 (M): H 7.712 7.712 7.540 0.172 RESID 118 (C): N 113.993 113.993 119.174 -5.181 RESID 118 (C): HA 4.699 4.699 4.233 0.466 RESID 118 (C): C 174.750 174.750 176.131 -1.381 RESID 118 (C): CA 58.541 58.541 60.854 -2.313 RESID 118 (C): CB 28.552 28.552 28.136 0.416 RESID 118 (C): H 7.428 7.428 7.708 -0.280 RESID 119 (G): N 109.823 109.823 106.867 2.956 RESID 119 (G): C 174.660 174.660 174.154 0.506 RESID 119 (G): CA 45.709 45.709 44.570 1.139 RESID 119 (G): H 8.056 8.056 7.599 0.457 RESID 120 (G): N 108.821 108.821 109.001 -0.180 RESID 120 (G): C 173.790 173.790 174.474 -0.684 RESID 120 (G): CA 45.326 45.326 45.706 -0.380 RESID 120 (G): H 8.301 8.301 8.758 -0.457 RESID 121 (D): N 120.383 120.383 121.184 -0.801 RESID 121 (D): HA 4.591 4.591 4.725 -0.134 RESID 121 (D): C 176.160 176.160 175.721 0.439 RESID 121 (D): CA 54.313 54.313 53.846 0.466 RESID 121 (D): CB 41.079 41.079 41.588 -0.509 RESID 121 (D): H 8.438 8.438 8.080 0.358 RESID 122 (K): N 121.450 121.450 123.163 -1.713 RESID 122 (K): HA 4.350 4.350 4.460 -0.110 RESID 122 (K): C 177.184 177.184 176.377 0.807 RESID 122 (K): CA 55.890 55.890 56.029 -0.139 RESID 122 (K): CB 33.190 33.190 33.301 -0.112 RESID 122 (K): H 8.258 8.258 8.393 -0.135 RESID 123 (E): N 123.560 123.560 122.740 0.820 RESID 123 (E): HA 4.550 4.550 4.433 0.117 RESID 123 (E): CA 54.470 54.470 54.779 -0.309 RESID 123 (E): CB 29.640 29.640 29.436 0.204 RESID 123 (E): H 8.420 8.420 8.519 -0.099 RESID 124 (P): HA 4.384 4.384 4.508 -0.124 RESID 124 (P): C 175.770 175.770 175.628 0.142 RESID 124 (P): CA 63.350 63.350 62.813 0.537 RESID 124 (P): CB 32.300 32.300 30.627 1.673 N HA C CA CB H RESID 3 (M): 1.028 0.174 -1.173 -0.244 -0.043 0.180 RESID 4 (G): 2.252 ----- -0.368 1.006 ----- 0.514 RESID 5 (M): 0.049 0.042 ----- -0.822 0.788 0.336 RESID 6 (P): ----- -0.028 -1.048 0.286 -0.047 ----- RESID 7 (K): -1.916 0.332 -0.122 -0.360 1.280 0.503 RESID 8 (V): -1.791 -0.192 0.392 -1.486 1.824 -0.260 RESID 9 (L): -2.031 0.307 -0.547 -0.412 0.465 -0.899 RESID 10 (V): 0.055 0.154 -1.106 -0.284 1.932 -0.196 RESID 11 (L): -0.996 0.129 -1.047 -0.575 3.446 -0.762 RESID 12 (E): 3.237 -0.244 -1.329 0.574 -1.173 -0.291 RESID 13 (D): -3.072 -0.024 -0.534 0.718 -1.696 0.069 RESID 14 (E): 5.517 0.203 ----- 0.229 -0.240 1.443 RESID 15 (P): ----- 0.069 0.934 -0.233 0.673 ----- RESID 16 (L): 0.505 -0.026 0.623 -0.055 0.412 0.670 RESID 17 (I): -1.946 0.136 0.328 -1.526 -0.674 -0.577 RESID 18 (A): -0.268 -0.294 -0.815 0.429 -0.014 -0.568 RESID 19 (M): -1.993 -0.132 -1.167 -1.068 0.118 -0.356 RESID 20 (N): -0.998 -0.105 1.059 -0.342 -0.920 -0.284 RESID 21 (L): -0.400 -0.062 -0.716 -0.074 0.606 -0.220 RESID 22 (Q): 1.170 -0.001 -0.408 0.870 -1.713 0.258 RESID 23 (Y): -0.944 -0.093 -0.072 -1.750 -1.137 -0.250 RESID 24 (A): -1.714 0.065 1.756 0.150 0.010 -0.201 RESID 25 (F): -2.381 -0.159 0.626 0.855 0.589 -0.397 RESID 26 (E): 1.824 0.168 2.975 0.808 -0.445 0.340 RESID 27 (D): 3.512 -0.010 -0.090 0.356 -0.336 0.635 RESID 28 (E): -1.340 -0.055 -0.055 -0.668 0.076 -0.450 RESID 29 (G): 0.176 ----- 0.529 0.458 ----- 0.318 RESID 30 (A): -0.352 -0.479 0.764 -0.009 -0.362 0.073 RESID 31 (E): -0.026 -0.064 0.813 0.097 -0.147 -0.052 RESID 32 (V): -2.463 0.106 -0.274 0.143 1.518 0.402 RESID 33 (V): 0.045 -0.118 -0.845 0.041 -0.205 0.030 RESID 34 (V): 0.301 0.078 0.173 0.276 -0.135 0.046 RESID 35 (A): 0.604 -0.201 -1.524 -0.450 0.291 0.378 RESID 36 (A): -2.067 -0.031 -0.105 -0.812 1.944 -0.186 RESID 37 (T): -3.609 0.117 -0.845 -1.663 0.628 -0.110 RESID 38 (C): -0.582 -0.347 -0.861 -0.752 -0.979 0.374 RESID 39 (E): -1.727 -0.105 0.372 0.834 -0.256 0.377 RESID 40 (Q): -0.219 0.035 -2.235 -0.315 0.347 -0.106 RESID 41 (A): -0.745 -0.230 -1.004 -0.086 1.438 0.247 RESID 42 (L): -1.318 0.009 1.006 0.578 -0.262 0.000 RESID 43 (K): 0.920 0.110 -0.195 0.038 0.260 -0.233 RESID 44 (S): -0.612 -0.090 -0.490 1.688 -0.036 0.196 RESID 45 (L): -1.501 0.065 -0.785 -0.568 1.354 -0.269 RESID 46 (A): 0.199 -0.069 0.530 0.474 -0.760 -0.006 RESID 47 (D): -3.743 0.123 -0.838 -0.497 0.881 -0.761 RESID 48 (N): 0.951 0.083 ----- 0.143 2.197 -0.481 RESID 49 (P): ----- -0.059 -0.626 -0.143 -1.126 ----- RESID 50 (I): -2.024 0.026 -1.083 -2.327 2.087 -0.467 RESID 51 (D): -3.164 0.116 -0.708 0.757 1.203 0.655 RESID 52 (V): -1.866 -0.093 -1.826 0.016 -2.260 -0.120 RESID 53 (A): -1.852 0.305 -0.091 -0.235 2.860 -0.957 RESID 54 (V): 2.077 -0.213 -0.332 0.511 0.500 -0.217 RESID 55 (L): -3.922 0.242 0.868 -0.470 0.032 -0.036 RESID 56 (D): -0.413 -0.041 -2.546 -0.808 0.291 -0.477 RESID 57 (V): -2.747 0.207 -0.920 2.270 1.130 -1.136 RESID 58 (N): -4.988 -0.011 -1.729 1.450 1.615 0.402 RESID 59 (L): 11.517 0.189 -2.258 -1.948 -1.163 0.633 RESID 60 (G): 4.155 ----- ----- -0.674 ----- 0.303 RESID 61 (P): ----- 0.046 0.639 -0.159 -0.264 ----- RESID 62 (K): 2.494 -0.037 0.203 -0.677 -0.217 0.790 RESID 63 (S): -3.331 0.377 -0.701 -1.401 1.732 -0.565 RESID 64 (H): 4.655 0.795 0.959 0.035 1.046 0.150 RESID 65 (C): -10.058 -0.165 1.062 -0.352 3.401 -0.494 RESID 66 (G): 7.124 ----- ----- 2.874 ----- 3.102 RESID 67 (P): ----- 0.135 1.682 -0.169 1.612 ----- RESID 68 (V): -0.488 -0.067 -1.102 -1.322 0.212 -0.401 RESID 69 (A): 0.112 -0.181 0.393 0.073 0.075 0.168 RESID 70 (D): -3.044 0.061 0.327 -0.009 -0.103 0.495 RESID 71 (A): 0.854 0.022 0.571 0.049 0.332 -0.780 RESID 72 (L): 0.746 0.006 0.345 0.826 -0.818 0.309 RESID 73 (K): 0.356 0.311 1.153 0.005 0.653 -0.081 RESID 74 (Q): 0.441 -0.078 -0.203 0.358 -0.101 -0.528 RESID 75 (R): 0.396 -0.130 -0.868 0.569 1.549 -0.244 RESID 76 (A): 1.513 -0.008 -1.073 0.219 -0.577 0.578 RESID 77 (I): 2.342 0.201 ----- -0.242 0.922 -0.087 RESID 78 (P): ----- -0.123 -0.813 -0.094 0.558 ----- RESID 79 (F): -6.324 0.070 -0.857 -0.174 -0.072 -0.487 RESID 80 (I): -5.808 -0.060 -0.555 -0.848 1.410 -0.303 RESID 81 (L): -2.693 0.360 -0.567 0.248 3.416 -0.080 RESID 82 (H): -0.408 0.244 -1.847 -0.909 -0.505 -0.180 RESID 83 (T): -6.284 0.776 -0.742 -2.436 -0.933 -1.534 RESID 84 (G): 4.071 ----- 0.199 0.206 ----- -0.422 RESID 85 (D): 3.001 0.045 0.004 0.287 -0.168 0.600 RESID 86 (L): -3.959 -0.532 1.293 1.923 -0.647 -0.451 RESID 87 (D): -2.308 -0.011 -0.446 -0.925 0.390 0.427 RESID 88 (R): 0.233 -0.062 -1.132 -0.071 -0.148 -0.043 RESID 89 (H): -1.226 0.332 -0.558 -0.227 0.672 -0.543 RESID 90 (G): -0.112 ----- 0.582 1.335 ----- 0.049 RESID 91 (E): -1.239 0.014 0.148 0.199 0.051 0.580 RESID 92 (L): 1.049 0.037 -0.109 -0.215 0.090 -0.265 RESID 93 (L): -1.493 0.058 -4.209 -0.321 -0.580 0.031 RESID 94 (R): -0.143 0.022 -0.311 -0.608 0.259 -0.599 RESID 95 (K): -1.760 -0.015 -0.228 -1.125 -0.088 -0.007 RESID 96 (I): 2.294 -0.207 0.741 -0.127 -0.397 0.309 RESID 97 (D): 1.107 0.143 -0.313 -0.828 -0.600 -0.163 RESID 98 (A): 0.019 -0.102 ----- -0.910 0.646 -0.244 RESID 99 (P): ----- -0.111 -0.816 -0.366 0.335 ----- RESID 100 (V): -1.546 -0.025 1.154 -0.671 -0.122 0.073 RESID 101 (M): 1.950 -0.082 -0.136 1.217 0.075 -0.093 RESID 102 (A): 0.083 -0.608 1.037 0.689 -1.107 0.294 RESID 103 (K): -2.308 -0.653 ----- 0.153 1.780 -0.694 RESID 104 (P): ----- 0.099 -0.581 0.009 1.503 ----- RESID 105 (A): 0.368 0.102 0.645 -0.126 0.060 0.455 RESID 106 (D): -1.863 0.007 0.771 0.436 -1.080 0.428 RESID 107 (T): 1.869 -0.465 -0.040 1.232 -0.439 0.123 RESID 108 (S): -0.290 0.079 0.232 -0.763 0.003 -0.197 RESID 109 (D): -1.146 -0.020 -0.149 -0.431 -0.190 -0.352 RESID 110 (V): 0.731 -0.367 -1.482 0.225 0.733 -0.388 RESID 111 (A): -3.226 0.512 -0.250 -0.129 -1.044 -0.256 RESID 112 (K): -2.810 -0.103 0.266 0.151 0.443 -0.278 RESID 113 (R): 0.263 -0.062 0.500 -0.293 -0.028 0.007 RESID 114 (A): -2.013 -0.153 -0.478 0.010 -0.781 0.577 RESID 115 (L): -2.504 0.185 1.176 0.036 -0.890 -0.285 RESID 116 (E): 0.478 0.084 0.153 -0.640 0.133 -0.359 RESID 117 (M): 0.018 -0.071 -1.764 -0.005 0.588 0.172 RESID 118 (C): -5.181 0.466 -1.381 -2.313 0.416 -0.280 RESID 119 (G): 2.956 ----- 0.506 1.139 ----- 0.457 RESID 120 (G): -0.180 ----- -0.684 -0.380 ----- -0.457 RESID 121 (D): -0.801 -0.134 0.439 0.466 -0.509 0.358 RESID 122 (K): -1.713 -0.110 0.807 -0.139 -0.112 -0.135 RESID 123 (E): 0.820 0.117 ----- -0.309 0.204 -0.099 RESID 124 (P): ----- -0.124 0.142 0.537 1.673 ----- DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 114 Average Difference: 0.495 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 131 Average Difference: -0.009 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 114 Average Difference: 0.223 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.844 ppm Count: 123 Average Difference: 0.087 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 115 Average Difference: -0.282 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 114 Average Difference: 0.035 +/- 0.536 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.423 123.423 128.384 -4.961 RESID 2 (A): HA 4.357 4.357 4.104 0.253 RESID 2 (A): C 177.811 177.811 177.587 0.224 RESID 2 (A): CA 52.652 52.652 54.431 -1.779 RESID 2 (A): CB 19.488 19.488 19.085 0.403 RESID 2 (A): H 7.983 7.983 8.651 -0.668 RESID 3 (M): N 119.390 119.390 116.136 3.254 RESID 3 (M): HA 4.482 4.482 4.602 -0.120 RESID 3 (M): C 176.569 176.569 176.683 -0.114 RESID 3 (M): CA 55.570 55.570 53.467 2.103 RESID 3 (M): CB 32.900 32.900 31.492 1.408 RESID 3 (M): H 8.570 8.570 7.978 0.592 RESID 4 (G): N 110.130 110.130 109.566 0.564 RESID 4 (G): C 173.630 173.630 173.235 0.395 RESID 4 (G): CA 45.270 45.270 46.044 -0.774 RESID 4 (G): H 8.370 8.370 7.957 0.413 RESID 5 (M): N 121.570 121.570 117.258 4.312 RESID 5 (M): HA 4.780 4.780 4.876 -0.096 RESID 5 (M): CA 53.630 53.630 52.286 1.344 RESID 5 (M): CB 33.140 33.140 36.026 -2.886 RESID 5 (M): H 8.210 8.210 7.622 0.588 RESID 6 (P): HA 4.505 4.505 4.534 -0.029 RESID 6 (P): C 174.520 174.520 175.707 -1.187 RESID 6 (P): CA 62.980 62.980 62.466 0.514 RESID 6 (P): CB 32.400 32.400 31.881 0.520 RESID 7 (K): N 123.443 123.443 126.559 -3.116 RESID 7 (K): HA 5.000 5.000 4.693 0.307 RESID 7 (K): C 175.920 175.920 176.041 -0.121 RESID 7 (K): CA 54.911 54.911 55.238 -0.327 RESID 7 (K): CB 33.635 33.635 32.596 1.039 RESID 7 (K): H 9.675 9.675 9.452 0.223 RESID 8 (V): N 125.859 125.859 128.090 -2.231 RESID 8 (V): HA 4.723 4.723 4.900 -0.177 RESID 8 (V): C 174.630 174.630 174.093 0.537 RESID 8 (V): CA 59.726 59.726 60.637 -0.911 RESID 8 (V): CB 34.991 34.991 32.540 2.451 RESID 8 (V): H 8.851 8.851 9.142 -0.291 RESID 9 (L): N 127.114 127.114 130.453 -3.339 RESID 9 (L): HA 5.190 5.190 4.878 0.312 RESID 9 (L): C 174.090 174.090 174.577 -0.487 RESID 9 (L): CA 53.090 53.090 52.658 0.431 RESID 9 (L): CB 45.007 45.007 42.972 2.035 RESID 9 (L): H 7.881 7.881 8.734 -0.853 RESID 10 (V): N 128.024 128.024 128.451 -0.427 RESID 10 (V): HA 4.647 4.647 4.420 0.227 RESID 10 (V): C 172.900 172.900 174.167 -1.267 RESID 10 (V): CA 61.206 61.206 62.151 -0.945 RESID 10 (V): CB 34.541 34.541 33.087 1.454 RESID 10 (V): H 8.952 8.952 9.218 -0.266 RESID 11 (L): N 128.979 128.979 130.183 -1.204 RESID 11 (L): HA 5.504 5.504 5.238 0.266 RESID 11 (L): C 174.450 174.450 175.100 -0.650 RESID 11 (L): CA 52.328 52.328 53.173 -0.845 RESID 11 (L): CB 45.000 45.000 41.710 3.290 RESID 11 (L): H 8.433 8.433 9.259 -0.826 RESID 12 (E): N 128.158 128.158 125.505 2.653 RESID 12 (E): HA 4.294 4.294 4.571 -0.277 RESID 12 (E): C 173.120 173.120 174.625 -1.505 RESID 12 (E): CA 56.964 56.964 55.791 1.173 RESID 12 (E): CB 32.201 32.201 33.110 -0.909 RESID 12 (E): H 8.532 8.532 8.768 -0.236 RESID 13 (D): N 123.077 123.077 125.630 -2.553 RESID 13 (D): HA 4.659 4.659 4.529 0.130 RESID 13 (D): C 176.090 176.090 176.695 -0.605 RESID 13 (D): CA 55.140 55.140 55.437 -0.297 RESID 13 (D): CB 40.524 40.524 41.407 -0.883 RESID 13 (D): H 8.803 8.803 8.734 0.069 RESID 14 (E): N 126.685 126.685 120.326 6.359 RESID 14 (E): HA 4.809 4.809 4.682 0.127 RESID 14 (E): CA 54.574 54.574 53.658 0.916 RESID 14 (E): CB 29.310 29.310 29.265 0.045 RESID 14 (E): H 10.077 10.077 8.456 1.621 RESID 15 (P): HA 4.273 4.273 4.222 0.051 RESID 15 (P): C 179.110 179.110 178.017 1.093 RESID 15 (P): CA 65.472 65.472 65.781 -0.309 RESID 15 (P): CB 32.462 32.462 31.800 0.662 RESID 16 (L): N 118.358 118.358 118.527 -0.169 RESID 16 (L): HA 4.131 4.131 4.112 0.019 RESID 16 (L): C 179.260 179.260 178.586 0.674 RESID 16 (L): CA 58.306 58.306 57.731 0.575 RESID 16 (L): CB 41.731 41.731 41.764 -0.033 RESID 16 (L): H 8.851 8.851 7.832 1.019 RESID 17 (I): N 117.680 117.680 119.073 -1.393 RESID 17 (I): HA 3.832 3.832 3.629 0.203 RESID 17 (I): C 178.230 178.230 177.946 0.284 RESID 17 (I): CA 63.344 63.344 64.884 -1.540 RESID 17 (I): CB 36.564 36.564 37.458 -0.894 RESID 17 (I): H 6.886 6.886 7.448 -0.562 RESID 18 (A): N 122.321 122.321 123.178 -0.857 RESID 18 (A): HA 3.720 3.720 3.905 -0.185 RESID 18 (A): C 178.900 178.900 179.352 -0.452 RESID 18 (A): CA 55.890 55.890 55.466 0.424 RESID 18 (A): CB 18.165 18.165 18.227 -0.062 RESID 18 (A): H 7.988 7.988 8.624 -0.636 RESID 19 (M): N 115.807 115.807 119.011 -3.204 RESID 19 (M): HA 3.999 3.999 4.016 -0.017 RESID 19 (M): C 177.180 177.180 178.230 -1.050 RESID 19 (M): CA 58.144 58.144 59.359 -1.215 RESID 19 (M): CB 32.852 32.852 32.801 0.051 RESID 19 (M): H 8.204 8.204 8.582 -0.378 RESID 20 (N): N 117.843 117.843 118.528 -0.685 RESID 20 (N): HA 4.545 4.545 4.694 -0.149 RESID 20 (N): C 179.590 179.590 178.580 1.010 RESID 20 (N): CA 56.222 56.222 56.586 -0.364 RESID 20 (N): CB 38.005 38.005 38.940 -0.935 RESID 20 (N): H 7.839 7.839 8.131 -0.292 RESID 21 (L): N 121.749 121.749 122.061 -0.312 RESID 21 (L): HA 4.055 4.055 4.110 -0.055 RESID 21 (L): C 177.750 177.750 178.482 -0.732 RESID 21 (L): CA 58.268 58.268 58.334 -0.066 RESID 21 (L): CB 42.605 42.605 42.029 0.576 RESID 21 (L): H 8.601 8.601 8.850 -0.249 RESID 22 (Q): N 120.991 120.991 119.720 1.271 RESID 22 (Q): HA 3.935 3.935 3.975 -0.040 RESID 22 (Q): C 178.070 178.070 178.520 -0.450 RESID 22 (Q): CA 60.463 60.463 59.543 0.920 RESID 22 (Q): CB 26.902 26.902 28.602 -1.700 RESID 22 (Q): H 8.749 8.749 8.431 0.318 RESID 23 (Y): N 117.446 117.446 118.670 -1.224 RESID 23 (Y): HA 4.517 4.517 4.396 0.121 RESID 23 (Y): C 178.210 178.210 178.305 -0.095 RESID 23 (Y): CA 59.425 59.425 61.096 -1.671 RESID 23 (Y): CB 36.975 36.975 37.936 -0.961 RESID 23 (Y): H 8.450 8.450 8.707 -0.257 RESID 24 (A): N 121.627 121.627 122.896 -1.269 RESID 24 (A): HA 4.100 4.100 4.008 0.092 RESID 24 (A): C 180.910 180.910 179.262 1.648 RESID 24 (A): CA 55.060 55.060 54.920 0.140 RESID 24 (A): CB 18.070 18.070 18.026 0.044 RESID 24 (A): H 7.765 7.765 7.808 -0.043 RESID 25 (F): N 115.589 115.589 117.751 -2.162 RESID 25 (F): HA 3.940 3.940 4.118 -0.178 RESID 25 (F): C 179.090 179.090 178.477 0.613 RESID 25 (F): CA 63.453 63.453 62.477 0.976 RESID 25 (F): CB 39.484 39.484 38.879 0.605 RESID 25 (F): H 8.348 8.348 8.583 -0.235 RESID 26 (E): N 121.198 121.198 119.476 1.722 RESID 26 (E): HA 4.429 4.429 4.331 0.098 RESID 26 (E): C 181.680 181.680 178.697 2.983 RESID 26 (E): CA 59.737 59.737 58.815 0.922 RESID 26 (E): CB 28.925 28.925 29.464 -0.539 RESID 26 (E): H 8.822 8.822 8.509 0.313 RESID 27 (D): N 121.846 121.846 118.567 3.279 RESID 27 (D): HA 4.468 4.468 4.484 -0.016 RESID 27 (D): C 177.880 177.880 178.164 -0.284 RESID 27 (D): CA 56.996 56.996 56.621 0.374 RESID 27 (D): CB 40.640 40.640 41.041 -0.401 RESID 27 (D): H 8.424 8.424 7.992 0.432 RESID 28 (E): N 115.759 115.759 116.224 -0.465 RESID 28 (E): HA 4.331 4.331 4.388 -0.057 RESID 28 (E): C 176.460 176.460 177.045 -0.585 RESID 28 (E): CA 55.395 55.395 56.092 -0.697 RESID 28 (E): CB 30.264 30.264 30.136 0.128 RESID 28 (E): H 7.170 7.170 7.672 -0.502 RESID 29 (G): N 106.899 106.899 107.360 -0.461 RESID 29 (G): C 173.160 173.160 172.843 0.317 RESID 29 (G): CA 45.589 45.589 45.232 0.357 RESID 29 (G): H 7.889 7.889 7.771 0.118 RESID 30 (A): N 121.007 121.007 120.970 0.037 RESID 30 (A): HA 4.680 4.680 5.126 -0.446 RESID 30 (A): C 175.880 175.880 175.109 0.771 RESID 30 (A): CA 50.666 50.666 50.768 -0.102 RESID 30 (A): CB 21.882 21.882 22.223 -0.341 RESID 30 (A): H 7.743 7.743 7.627 0.116 RESID 31 (E): N 120.065 120.065 119.473 0.592 RESID 31 (E): HA 4.664 4.664 4.793 -0.129 RESID 31 (E): C 175.430 175.430 174.576 0.854 RESID 31 (E): CA 55.136 55.136 54.627 0.509 RESID 31 (E): CB 32.126 32.126 32.560 -0.434 RESID 31 (E): H 8.595 8.595 8.467 0.128 RESID 32 (V): N 123.414 123.414 124.591 -1.177 RESID 32 (V): HA 4.787 4.787 4.909 -0.122 RESID 32 (V): C 175.290 175.290 175.620 -0.330 RESID 32 (V): CA 60.802 60.802 60.500 0.302 RESID 32 (V): CB 34.991 34.991 33.969 1.022 RESID 32 (V): H 8.872 8.872 8.446 0.426 RESID 33 (V): N 128.158 128.158 127.942 0.216 RESID 33 (V): HA 4.226 4.226 4.348 -0.122 RESID 33 (V): C 173.830 173.830 174.574 -0.744 RESID 33 (V): CA 60.990 60.990 61.063 -0.073 RESID 33 (V): CB 33.736 33.736 33.774 -0.038 RESID 33 (V): H 9.042 9.042 9.127 -0.085 RESID 34 (V): N 126.239 126.239 127.226 -0.987 RESID 34 (V): HA 4.751 4.751 4.436 0.315 RESID 34 (V): C 175.100 175.100 175.144 -0.044 RESID 34 (V): CA 61.389 61.389 61.492 -0.103 RESID 34 (V): CB 33.193 33.193 32.373 0.820 RESID 34 (V): H 8.522 8.522 8.515 0.007 RESID 35 (A): N 129.955 129.955 129.737 0.218 RESID 35 (A): HA 4.682 4.682 5.001 -0.319 RESID 35 (A): C 174.380 174.380 175.582 -1.202 RESID 35 (A): CA 50.154 50.154 49.916 0.238 RESID 35 (A): CB 22.922 22.922 22.900 0.022 RESID 35 (A): H 9.388 9.388 8.903 0.485 RESID 36 (A): N 121.011 121.011 124.197 -3.186 RESID 36 (A): HA 4.632 4.632 4.934 -0.302 RESID 36 (A): C 176.490 176.490 177.200 -0.710 RESID 36 (A): CA 51.778 51.778 52.297 -0.520 RESID 36 (A): CB 21.506 21.506 20.408 1.098 RESID 36 (A): H 8.539 8.539 9.911 -1.372 RESID 37 (T): N 102.880 102.880 108.840 -5.960 RESID 37 (T): HA 4.620 4.620 4.647 -0.027 RESID 37 (T): C 174.710 174.710 175.378 -0.668 RESID 37 (T): CA 57.520 57.520 59.389 -1.869 RESID 37 (T): CB 72.972 72.972 71.777 1.195 RESID 37 (T): H 7.019 7.019 7.611 -0.592 RESID 38 (C): N 120.553 120.553 119.945 0.608 RESID 38 (C): HA 3.677 3.677 4.191 -0.514 RESID 38 (C): C 176.020 176.020 176.938 -0.918 RESID 38 (C): CA 63.179 63.179 62.874 0.305 RESID 38 (C): CB 26.317 26.317 27.459 -1.141 RESID 38 (C): H 9.398 9.398 8.810 0.588 RESID 39 (E): N 118.521 118.521 120.767 -2.246 RESID 39 (E): HA 3.829 3.829 3.960 -0.131 RESID 39 (E): C 179.470 179.470 179.157 0.313 RESID 39 (E): CA 60.594 60.594 59.767 0.827 RESID 39 (E): CB 28.963 28.963 29.296 -0.333 RESID 39 (E): H 8.960 8.960 8.582 0.378 RESID 40 (Q): N 118.602 118.602 118.677 -0.075 RESID 40 (Q): HA 4.021 4.021 3.944 0.077 RESID 40 (Q): C 176.211 176.211 178.248 -2.037 RESID 40 (Q): CA 58.306 58.306 58.980 -0.674 RESID 40 (Q): CB 28.925 28.925 28.489 0.436 RESID 40 (Q): H 7.855 7.855 8.231 -0.376 RESID 41 (A): N 122.395 122.395 123.259 -0.864 RESID 41 (A): HA 3.735 3.735 3.993 -0.258 RESID 41 (A): C 178.440 178.440 179.372 -0.932 RESID 41 (A): CA 55.178 55.178 55.104 0.074 RESID 41 (A): CB 19.872 19.872 18.365 1.507 RESID 41 (A): H 8.009 8.009 7.383 0.626 RESID 42 (L): N 116.832 116.832 119.532 -2.700 RESID 42 (L): HA 3.875 3.875 3.888 -0.013 RESID 42 (L): C 180.080 180.080 179.028 1.052 RESID 42 (L): CA 58.011 58.011 58.113 -0.102 RESID 42 (L): CB 40.961 40.961 41.064 -0.103 RESID 42 (L): H 8.497 8.497 8.302 0.195 RESID 43 (K): N 121.087 121.087 119.887 1.200 RESID 43 (K): HA 4.065 4.065 3.870 0.195 RESID 43 (K): C 178.500 178.500 178.827 -0.327 RESID 43 (K): CA 59.256 59.256 59.943 -0.687 RESID 43 (K): CB 32.295 32.295 32.336 -0.041 RESID 43 (K): H 7.593 7.593 8.392 -0.799 RESID 44 (S): N 115.150 115.150 116.210 -1.060 RESID 44 (S): HA 4.130 4.130 4.172 -0.042 RESID 44 (S): C 176.430 176.430 176.850 -0.420 RESID 44 (S): CA 62.900 62.900 61.910 0.990 RESID 44 (S): CB 62.900 62.900 62.993 -0.093 RESID 44 (S): H 8.100 8.100 7.932 0.168 RESID 45 (L): N 120.050 120.050 120.931 -0.881 RESID 45 (L): HA 4.121 4.121 4.072 0.049 RESID 45 (L): C 177.260 177.260 178.417 -1.157 RESID 45 (L): CA 56.770 56.770 57.655 -0.885 RESID 45 (L): CB 42.389 42.389 41.834 0.555 RESID 45 (L): H 8.050 8.050 8.595 -0.545 RESID 46 (A): N 119.940 119.940 120.550 -0.610 RESID 46 (A): HA 4.093 4.093 4.156 -0.063 RESID 46 (A): C 179.310 179.310 178.612 0.698 RESID 46 (A): CA 54.126 54.126 54.251 -0.125 RESID 46 (A): CB 18.412 18.412 18.657 -0.245 RESID 46 (A): H 7.360 7.360 7.597 -0.237 RESID 47 (D): N 115.277 115.277 117.488 -2.211 RESID 47 (D): HA 4.610 4.610 4.625 -0.015 RESID 47 (D): C 175.930 175.930 176.244 -0.314 RESID 47 (D): CA 55.087 55.087 54.924 0.163 RESID 47 (D): CB 42.364 42.364 42.024 0.340 RESID 47 (D): H 7.583 7.583 8.191 -0.608 RESID 48 (N): N 116.977 116.977 116.176 0.801 RESID 48 (N): HA 5.219 5.219 5.062 0.157 RESID 48 (N): CA 51.096 51.096 51.230 -0.134 RESID 48 (N): CB 42.381 42.381 40.542 1.839 RESID 48 (N): H 7.727 7.727 7.875 -0.148 RESID 49 (P): HA 4.551 4.551 4.636 -0.085 RESID 49 (P): C 174.890 174.890 175.449 -0.559 RESID 49 (P): CA 62.093 62.093 62.261 -0.168 RESID 49 (P): CB 29.940 29.940 31.132 -1.192 RESID 50 (I): N 122.280 122.280 123.354 -1.074 RESID 50 (I): HA 3.908 3.908 3.986 -0.078 RESID 50 (I): C 174.840 174.840 176.551 -1.711 RESID 50 (I): CA 58.580 58.580 60.838 -2.258 RESID 50 (I): CB 38.850 38.850 37.122 1.728 RESID 50 (I): H 7.420 7.420 7.987 -0.567 RESID 51 (D): N 123.770 123.770 127.582 -3.812 RESID 51 (D): HA 4.749 4.749 4.597 0.152 RESID 51 (D): C 175.114 175.114 175.972 -0.858 RESID 51 (D): CA 56.930 56.930 56.112 0.818 RESID 51 (D): CB 44.360 44.360 43.239 1.121 RESID 51 (D): H 9.310 9.310 8.804 0.506 RESID 52 (V): N 114.454 114.454 117.524 -3.070 RESID 52 (V): HA 4.874 4.874 4.925 -0.051 RESID 52 (V): C 171.129 171.129 173.034 -1.905 RESID 52 (V): CA 59.850 59.850 60.179 -0.329 RESID 52 (V): CB 32.980 32.980 35.799 -2.819 RESID 52 (V): H 7.580 7.580 7.597 -0.017 RESID 53 (A): N 124.620 124.620 125.874 -1.254 RESID 53 (A): HA 5.665 5.665 5.345 0.320 RESID 53 (A): C 175.100 175.100 175.144 -0.044 RESID 53 (A): CA 49.810 49.810 50.250 -0.440 RESID 53 (A): CB 25.750 25.750 22.836 2.914 RESID 53 (A): H 7.780 7.780 8.487 -0.707 RESID 54 (V): N 118.950 118.950 116.856 2.094 RESID 54 (V): HA 4.647 4.647 5.175 -0.528 RESID 54 (V): C 174.020 174.020 174.079 -0.059 RESID 54 (V): CA 61.580 61.580 60.478 1.102 RESID 54 (V): CB 34.320 34.320 33.506 0.814 RESID 54 (V): H 8.730 8.730 8.927 -0.197 RESID 55 (L): N 124.820 124.820 128.586 -3.766 RESID 55 (L): HA 4.953 4.953 4.702 0.251 RESID 55 (L): C 176.110 176.110 175.369 0.741 RESID 55 (L): CA 53.540 53.540 53.963 -0.423 RESID 55 (L): CB 42.690 42.690 43.638 -0.948 RESID 55 (L): H 9.240 9.240 9.364 -0.124 RESID 56 (D): N 124.220 124.220 124.684 -0.464 RESID 56 (D): HA 5.629 5.629 4.930 0.699 RESID 56 (D): C 174.460 174.460 176.871 -2.411 RESID 56 (D): CA 52.930 52.930 52.720 0.210 RESID 56 (D): CB 43.400 43.400 41.941 1.458 RESID 56 (D): H 8.360 8.360 8.721 -0.361 RESID 57 (V): N 119.581 119.581 125.420 -5.839 RESID 57 (V): HA 4.239 4.239 3.758 0.481 RESID 57 (V): C 175.480 175.480 176.319 -0.839 RESID 57 (V): CA 64.564 64.564 64.455 0.109 RESID 57 (V): CB 32.520 32.520 31.533 0.987 RESID 57 (V): H 7.022 7.022 8.543 -1.521 RESID 58 (N): N 114.490 114.490 117.658 -3.168 RESID 58 (N): HA 4.693 4.693 4.827 -0.134 RESID 58 (N): C 173.400 173.400 176.068 -2.668 RESID 58 (N): CA 53.570 53.570 52.060 1.510 RESID 58 (N): CB 38.820 38.820 38.082 0.738 RESID 58 (N): H 8.600 8.600 8.406 0.194 RESID 59 (L): N 130.670 130.670 119.882 10.788 RESID 59 (L): HA 4.647 4.647 4.139 0.508 RESID 59 (L): C 175.340 175.340 177.642 -2.302 RESID 59 (L): CA 53.550 53.550 56.580 -3.030 RESID 59 (L): CB 41.430 41.430 42.267 -0.837 RESID 59 (L): H 8.260 8.260 7.791 0.469 RESID 60 (G): N 109.030 109.030 102.917 6.113 RESID 60 (G): CA 44.610 44.610 44.915 -0.305 RESID 60 (G): H 7.860 7.860 7.776 0.084 RESID 61 (P): HA 4.385 4.385 4.251 0.134 RESID 61 (P): C 177.960 177.960 178.144 -0.184 RESID 61 (P): CA 64.888 64.888 65.528 -0.640 RESID 61 (P): CB 32.070 32.070 32.310 -0.240 RESID 62 (K): N 115.984 115.984 113.726 2.258 RESID 62 (K): HA 4.524 4.524 4.572 -0.048 RESID 62 (K): C 175.810 175.810 176.573 -0.763 RESID 62 (K): CA 55.444 55.444 56.520 -1.076 RESID 62 (K): CB 33.216 33.216 33.061 0.155 RESID 62 (K): H 8.625 8.625 7.982 0.643 RESID 63 (S): N 113.432 113.432 115.967 -2.535 RESID 63 (S): HA 4.609 4.609 4.297 0.312 RESID 63 (S): C 172.560 172.560 173.318 -0.758 RESID 63 (S): CA 57.715 57.715 59.156 -1.441 RESID 63 (S): CB 64.866 64.866 63.208 1.658 RESID 63 (S): H 7.389 7.389 8.072 -0.683 RESID 64 (H): N 122.580 122.580 119.165 3.415 RESID 64 (H): HA 5.833 5.833 5.088 0.745 RESID 64 (H): C 176.210 176.210 174.986 1.224 RESID 64 (H): CA 54.006 54.006 53.856 0.150 RESID 64 (H): CB 34.092 34.092 33.201 0.891 RESID 64 (H): H 7.762 7.762 8.010 -0.248 RESID 65 (C): N 111.478 111.478 121.702 -10.224 RESID 65 (C): HA 4.342 4.342 4.557 -0.215 RESID 65 (C): C 175.881 175.881 174.825 1.056 RESID 65 (C): CA 57.980 57.980 58.021 -0.041 RESID 65 (C): CB 29.790 29.790 26.586 3.204 RESID 65 (C): H 7.946 7.946 8.287 -0.341 RESID 66 (G): N 120.340 120.340 113.168 7.172 RESID 66 (G): CA 48.880 48.880 46.005 2.875 RESID 66 (G): H 11.290 11.290 8.102 3.188 RESID 67 (P): HA 4.386 4.386 4.236 0.150 RESID 67 (P): C 179.860 179.860 178.173 1.687 RESID 67 (P): CA 65.388 65.388 65.692 -0.304 RESID 67 (P): CB 32.970 32.970 31.338 1.632 RESID 68 (V): N 116.564 116.564 116.720 -0.156 RESID 68 (V): HA 3.494 3.494 3.583 -0.089 RESID 68 (V): C 176.350 176.350 177.465 -1.115 RESID 68 (V): CA 64.839 64.839 66.031 -1.192 RESID 68 (V): CB 31.396 31.396 31.217 0.179 RESID 68 (V): H 7.471 7.471 7.960 -0.489 RESID 69 (A): N 122.825 122.825 122.915 -0.090 RESID 69 (A): HA 3.085 3.085 3.318 -0.233 RESID 69 (A): C 179.280 179.280 178.909 0.371 RESID 69 (A): CA 55.209 55.209 55.129 0.080 RESID 69 (A): CB 18.141 18.141 18.146 -0.005 RESID 69 (A): H 7.880 7.880 7.647 0.233 RESID 70 (D): N 116.269 116.269 119.032 -2.763 RESID 70 (D): HA 4.314 4.314 4.280 0.034 RESID 70 (D): C 178.300 178.300 178.022 0.278 RESID 70 (D): CA 57.530 57.530 57.700 -0.170 RESID 70 (D): CB 40.582 40.582 40.825 -0.243 RESID 70 (D): H 8.316 8.316 7.922 0.394 RESID 71 (A): N 122.771 122.771 122.300 0.471 RESID 71 (A): HA 4.045 4.045 4.010 0.035 RESID 71 (A): C 180.700 180.700 179.929 0.771 RESID 71 (A): CA 55.062 55.062 55.085 -0.023 RESID 71 (A): CB 18.675 18.675 18.311 0.364 RESID 71 (A): H 7.156 7.156 8.046 -0.890 RESID 72 (L): N 119.021 119.021 117.931 1.090 RESID 72 (L): HA 3.824 3.824 3.868 -0.044 RESID 72 (L): C 179.560 179.560 179.400 0.160 RESID 72 (L): CA 58.351 58.351 57.467 0.884 RESID 72 (L): CB 40.437 40.437 41.258 -0.821 RESID 72 (L): H 8.250 8.250 7.813 0.437 RESID 73 (K): N 120.087 120.087 119.582 0.505 RESID 73 (K): HA 4.431 4.431 4.180 0.251 RESID 73 (K): C 181.310 181.310 180.230 1.080 RESID 73 (K): CA 59.307 59.307 58.937 0.370 RESID 73 (K): CB 32.404 32.404 31.655 0.749 RESID 73 (K): H 8.383 8.383 8.280 0.103 RESID 74 (Q): N 118.982 118.982 119.012 -0.030 RESID 74 (Q): HA 4.074 4.074 4.133 -0.059 RESID 74 (Q): C 177.620 177.620 177.835 -0.215 RESID 74 (Q): CA 58.834 58.834 58.410 0.424 RESID 74 (Q): CB 28.505 28.505 28.640 -0.136 RESID 74 (Q): H 8.015 8.015 8.438 -0.423 RESID 75 (R): N 116.770 116.770 116.207 0.563 RESID 75 (R): HA 4.272 4.272 4.430 -0.158 RESID 75 (R): C 174.310 174.310 175.142 -0.832 RESID 75 (R): CA 55.950 55.950 55.312 0.638 RESID 75 (R): CB 31.780 31.780 30.311 1.469 RESID 75 (R): H 7.240 7.240 7.461 -0.221 RESID 76 (A): N 122.020 122.020 120.375 1.645 RESID 76 (A): HA 4.050 4.050 4.036 0.014 RESID 76 (A): C 176.240 176.240 176.814 -0.574 RESID 76 (A): CA 53.170 53.170 52.775 0.395 RESID 76 (A): CB 16.650 16.650 17.114 -0.464 RESID 76 (A): H 8.065 8.065 7.412 0.653 RESID 77 (I): N 122.300 122.300 119.732 2.568 RESID 77 (I): HA 4.502 4.502 4.333 0.169 RESID 77 (I): CA 58.610 58.610 58.822 -0.212 RESID 77 (I): CB 40.000 40.000 38.525 1.475 RESID 77 (I): H 8.080 8.080 8.122 -0.042 RESID 78 (P): HA 4.454 4.454 4.592 -0.138 RESID 78 (P): C 174.680 174.680 175.500 -0.820 RESID 78 (P): CA 62.622 62.622 62.751 -0.129 RESID 78 (P): CB 32.772 32.772 32.126 0.646 RESID 79 (F): N 109.800 109.800 116.708 -6.908 RESID 79 (F): HA 5.656 5.656 5.480 0.176 RESID 79 (F): C 172.780 172.780 173.492 -0.712 RESID 79 (F): CA 55.612 55.612 55.713 -0.101 RESID 79 (F): CB 42.181 42.181 42.386 -0.205 RESID 79 (F): H 7.463 7.463 7.945 -0.482 RESID 80 (I): N 114.746 114.746 119.960 -5.214 RESID 80 (I): HA 4.545 4.545 4.584 -0.039 RESID 80 (I): C 174.750 174.750 175.149 -0.399 RESID 80 (I): CA 58.914 58.914 59.728 -0.814 RESID 80 (I): CB 43.079 43.079 42.269 0.810 RESID 80 (I): H 8.024 8.024 8.555 -0.531 RESID 81 (L): N 124.450 124.450 126.537 -2.087 RESID 81 (L): HA 5.470 5.470 5.129 0.341 RESID 81 (L): C 175.620 175.620 176.344 -0.724 RESID 81 (L): CA 53.345 53.345 53.326 0.019 RESID 81 (L): CB 43.304 43.304 39.969 3.335 RESID 81 (L): H 8.935 8.935 9.120 -0.185 RESID 82 (H): N 126.167 126.167 126.714 -0.547 RESID 82 (H): HA 5.880 5.880 5.284 0.596 RESID 82 (H): C 172.730 172.730 174.419 -1.689 RESID 82 (H): CA 52.947 52.947 54.423 -1.476 RESID 82 (H): CB 31.171 31.171 29.852 1.319 RESID 82 (H): H 8.828 8.828 8.725 0.103 RESID 83 (T): N 114.001 114.001 119.613 -5.612 RESID 83 (T): HA 5.305 5.305 4.761 0.544 RESID 83 (T): C 172.800 172.800 173.080 -0.280 RESID 83 (T): CA 58.807 58.807 60.462 -1.655 RESID 83 (T): CB 69.366 69.366 71.327 -1.961 RESID 83 (T): H 7.252 7.252 7.593 -0.341 RESID 84 (G): N 115.666 115.666 110.209 5.457 RESID 84 (G): C 173.764 173.764 174.490 -0.726 RESID 84 (G): CA 45.284 45.284 44.560 0.723 RESID 84 (G): H 8.483 8.483 8.957 -0.474 RESID 85 (D): N 123.490 123.490 121.316 2.174 RESID 85 (D): HA 4.982 4.982 4.976 0.006 RESID 85 (D): C 175.829 175.829 175.804 0.025 RESID 85 (D): CA 53.420 53.420 53.586 -0.166 RESID 85 (D): CB 41.560 41.560 41.650 -0.090 RESID 85 (D): H 8.510 8.510 7.794 0.716 RESID 86 (L): N 122.010 122.010 120.523 1.487 RESID 86 (L): HA 3.997 3.997 4.054 -0.057 RESID 86 (L): C 178.242 178.242 178.071 0.171 RESID 86 (L): CA 57.410 57.410 57.630 -0.220 RESID 86 (L): CB 42.000 42.000 42.194 -0.194 RESID 86 (L): H 8.210 8.210 8.230 -0.020 RESID 87 (D): N 117.260 117.260 116.841 0.419 RESID 87 (D): HA 4.535 4.535 4.360 0.175 RESID 87 (D): C 178.351 178.351 178.331 0.020 RESID 87 (D): CA 56.010 56.010 56.617 -0.607 RESID 87 (D): CB 41.400 41.400 40.136 1.264 RESID 87 (D): H 8.290 8.290 8.444 -0.154 RESID 88 (R): N 120.750 120.750 119.002 1.748 RESID 88 (R): HA 4.015 4.015 4.111 -0.096 RESID 88 (R): C 177.300 177.300 176.393 0.907 RESID 88 (R): CA 58.340 58.340 57.176 1.164 RESID 88 (R): CB 30.460 30.460 30.541 -0.081 RESID 88 (R): H 8.040 8.040 7.401 0.639 RESID 89 (H): N 115.580 115.580 115.940 -0.360 RESID 89 (H): HA 5.026 5.026 4.813 0.213 RESID 89 (H): C 175.670 175.670 175.415 0.255 RESID 89 (H): CA 55.300 55.300 55.054 0.246 RESID 89 (H): CB 29.890 29.890 31.026 -1.136 RESID 89 (H): H 7.900 7.900 7.716 0.184 RESID 90 (G): N 108.320 108.320 109.047 -0.727 RESID 90 (G): C 175.880 175.880 175.023 0.857 RESID 90 (G): CA 48.310 48.310 46.933 1.377 RESID 90 (G): H 7.790 7.790 7.808 -0.018 RESID 91 (E): N 120.490 120.490 119.848 0.642 RESID 91 (E): HA 4.043 4.043 4.067 -0.024 RESID 91 (E): C 178.410 178.410 178.157 0.253 RESID 91 (E): CA 59.200 59.200 58.173 1.027 RESID 91 (E): CB 29.240 29.240 29.289 -0.049 RESID 91 (E): H 8.580 8.580 8.104 0.476 RESID 92 (L): N 121.740 121.740 121.264 0.476 RESID 92 (L): HA 4.048 4.048 4.103 -0.055 RESID 92 (L): C 178.630 178.630 178.281 0.349 RESID 92 (L): CA 57.690 57.690 58.018 -0.328 RESID 92 (L): CB 41.820 41.820 42.039 -0.219 RESID 92 (L): H 7.690 7.690 7.926 -0.236 RESID 93 (L): N 117.310 117.310 115.980 1.330 RESID 93 (L): HA 3.881 3.881 4.070 -0.189 RESID 93 (L): C 174.967 174.967 178.905 -3.938 RESID 93 (L): CA 57.940 57.940 57.665 0.275 RESID 93 (L): CB 40.640 40.640 39.786 0.854 RESID 93 (L): H 8.160 8.160 7.546 0.614 RESID 94 (R): N 117.940 117.940 119.928 -1.988 RESID 94 (R): HA 4.120 4.120 4.104 0.016 RESID 94 (R): C 177.870 177.870 178.188 -0.318 RESID 94 (R): CA 58.450 58.450 58.958 -0.508 RESID 94 (R): CB 30.370 30.370 29.992 0.378 RESID 94 (R): H 7.770 7.770 7.701 0.069 RESID 95 (K): N 118.380 118.380 116.727 1.653 RESID 95 (K): HA 4.160 4.160 4.180 -0.020 RESID 95 (K): C 177.730 177.730 178.007 -0.277 RESID 95 (K): CA 57.600 57.600 58.563 -0.963 RESID 95 (K): CB 32.770 32.770 33.223 -0.453 RESID 95 (K): H 7.640 7.640 7.719 -0.079 RESID 96 (I): N 120.160 120.160 118.790 1.370 RESID 96 (I): HA 3.781 3.781 4.023 -0.242 RESID 96 (I): C 175.840 175.840 176.249 -0.409 RESID 96 (I): CA 63.720 63.720 63.440 0.280 RESID 96 (I): CB 38.670 38.670 38.752 -0.082 RESID 96 (I): H 7.980 7.980 7.785 0.195 RESID 97 (D): N 120.510 120.510 118.727 1.783 RESID 97 (D): HA 4.380 4.380 4.219 0.161 RESID 97 (D): C 173.580 173.580 174.294 -0.714 RESID 97 (D): CA 54.300 54.300 55.648 -1.348 RESID 97 (D): CB 39.490 39.490 39.080 0.411 RESID 97 (D): H 8.160 8.160 8.315 -0.155 RESID 98 (A): N 123.800 123.800 123.215 0.585 RESID 98 (A): HA 4.550 4.550 4.709 -0.159 RESID 98 (A): CA 49.860 49.860 50.164 -0.304 RESID 98 (A): CB 21.070 21.070 21.302 -0.232 RESID 98 (A): H 7.680 7.680 7.965 -0.285 RESID 99 (P): HA 4.370 4.370 4.468 -0.098 RESID 99 (P): C 174.760 174.760 175.431 -0.671 RESID 99 (P): CA 62.950 62.950 63.295 -0.345 RESID 99 (P): CB 32.310 32.310 31.931 0.379 RESID 100 (V): N 120.490 120.490 121.924 -1.434 RESID 100 (V): HA 4.832 4.832 4.727 0.105 RESID 100 (V): C 176.650 176.650 175.616 1.034 RESID 100 (V): CA 60.450 60.450 61.743 -1.293 RESID 100 (V): CB 34.830 34.830 34.648 0.182 RESID 100 (V): H 8.270 8.270 8.247 0.023 RESID 101 (M): N 127.420 127.420 126.374 1.046 RESID 101 (M): HA 4.705 4.705 4.744 -0.039 RESID 101 (M): C 174.490 174.490 174.990 -0.500 RESID 101 (M): CA 54.730 54.730 53.269 1.461 RESID 101 (M): CB 34.560 34.560 33.328 1.232 RESID 101 (M): H 9.240 9.240 9.195 0.045 RESID 102 (A): N 128.590 128.590 128.951 -0.361 RESID 102 (A): HA 4.608 4.608 4.862 -0.254 RESID 102 (A): C 177.935 177.935 176.892 1.043 RESID 102 (A): CA 51.930 51.930 51.846 0.084 RESID 102 (A): CB 19.040 19.040 19.844 -0.804 RESID 102 (A): H 8.760 8.760 8.443 0.317 RESID 103 (K): N 120.200 120.200 123.542 -3.342 RESID 103 (K): HA 4.284 4.284 4.914 -0.630 RESID 103 (K): CA 54.370 54.370 54.092 0.278 RESID 103 (K): CB 34.190 34.190 32.390 1.800 RESID 103 (K): H 7.300 7.300 7.918 -0.618 RESID 104 (P): HA 4.611 4.611 4.515 0.096 RESID 104 (P): C 174.980 174.980 175.622 -0.642 RESID 104 (P): CA 62.626 62.626 62.516 0.110 RESID 104 (P): CB 33.867 33.867 32.390 1.477 RESID 105 (A): N 125.082 125.082 123.792 1.290 RESID 105 (A): HA 4.576 4.576 4.478 0.098 RESID 105 (A): C 176.890 176.890 176.175 0.715 RESID 105 (A): CA 51.177 51.177 51.384 -0.207 RESID 105 (A): CB 21.735 21.735 21.696 0.039 RESID 105 (A): H 8.668 8.668 8.217 0.451 RESID 106 (D): N 122.306 122.306 123.161 -0.855 RESID 106 (D): HA 4.636 4.636 4.630 0.006 RESID 106 (D): C 178.383 178.383 177.451 0.932 RESID 106 (D): CA 54.312 54.312 54.130 0.182 RESID 106 (D): CB 41.260 41.260 42.544 -1.284 RESID 106 (D): H 8.867 8.867 8.421 0.446 RESID 107 (T): N 119.540 119.540 117.428 2.112 RESID 107 (T): HA 3.573 3.573 4.015 -0.442 RESID 107 (T): C 176.393 176.393 176.395 -0.002 RESID 107 (T): CA 65.940 65.940 64.466 1.474 RESID 107 (T): CB 68.191 68.191 68.862 -0.671 RESID 107 (T): H 8.658 8.658 8.489 0.169 RESID 108 (S): N 117.095 117.095 117.369 -0.274 RESID 108 (S): HA 4.140 4.140 4.051 0.089 RESID 108 (S): C 176.143 176.143 175.996 0.147 RESID 108 (S): CA 61.650 61.650 62.343 -0.693 RESID 108 (S): CB 62.450 62.450 62.528 -0.078 RESID 108 (S): H 8.480 8.480 8.614 -0.134 RESID 109 (D): N 122.520 122.520 124.141 -1.621 RESID 109 (D): HA 4.400 4.400 4.313 0.087 RESID 109 (D): C 178.499 178.499 178.350 0.149 RESID 109 (D): CA 56.990 56.990 58.375 -1.385 RESID 109 (D): CB 40.560 40.560 40.517 0.043 RESID 109 (D): H 7.350 7.350 7.428 -0.078 RESID 110 (V): N 120.210 120.210 119.698 0.512 RESID 110 (V): HA 3.262 3.262 3.516 -0.254 RESID 110 (V): C 176.535 176.535 177.668 -1.133 RESID 110 (V): CA 66.090 66.090 66.574 -0.484 RESID 110 (V): CB 31.400 31.400 31.262 0.138 RESID 110 (V): H 7.440 7.440 7.666 -0.226 RESID 111 (A): N 118.790 118.790 121.433 -2.643 RESID 111 (A): HA 3.264 3.264 2.826 0.438 RESID 111 (A): C 179.030 179.030 179.333 -0.303 RESID 111 (A): CA 54.590 54.590 54.764 -0.174 RESID 111 (A): CB 16.480 16.480 17.420 -0.940 RESID 111 (A): H 7.610 7.610 7.953 -0.343 RESID 112 (K): N 115.540 115.540 118.378 -2.838 RESID 112 (K): HA 3.750 3.750 3.909 -0.159 RESID 112 (K): C 179.470 179.470 179.212 0.258 RESID 112 (K): CA 60.020 60.020 59.745 0.275 RESID 112 (K): CB 32.680 32.680 32.285 0.396 RESID 112 (K): H 7.840 7.840 7.979 -0.139 RESID 113 (R): N 118.590 118.590 117.722 0.868 RESID 113 (R): HA 4.021 4.021 4.355 -0.334 RESID 113 (R): C 179.120 179.120 178.817 0.303 RESID 113 (R): CA 58.180 58.180 57.877 0.303 RESID 113 (R): CB 29.530 29.530 29.497 0.033 RESID 113 (R): H 7.860 7.860 8.026 -0.166 RESID 114 (A): N 120.520 120.520 122.364 -1.844 RESID 114 (A): HA 4.046 4.046 4.250 -0.204 RESID 114 (A): C 179.280 179.280 179.597 -0.317 RESID 114 (A): CA 55.070 55.070 54.922 0.148 RESID 114 (A): CB 17.920 17.920 18.848 -0.928 RESID 114 (A): H 8.190 8.190 7.605 0.585 RESID 115 (L): N 115.820 115.820 118.568 -2.748 RESID 115 (L): HA 4.225 4.225 4.042 0.183 RESID 115 (L): C 180.490 180.490 179.021 1.469 RESID 115 (L): CA 57.600 57.600 57.582 0.018 RESID 115 (L): CB 40.590 40.590 41.874 -1.284 RESID 115 (L): H 8.320 8.320 8.490 -0.170 RESID 116 (E): N 119.789 119.789 119.068 0.721 RESID 116 (E): HA 4.109 4.109 4.074 0.035 RESID 116 (E): C 178.790 178.790 178.255 0.535 RESID 116 (E): CA 58.625 58.625 59.034 -0.409 RESID 116 (E): CB 29.548 29.548 29.171 0.377 RESID 116 (E): H 7.904 7.904 8.327 -0.423 RESID 117 (M): N 116.426 116.426 117.314 -0.888 RESID 117 (M): HA 4.245 4.245 4.273 -0.028 RESID 117 (M): C 176.890 176.890 177.871 -0.981 RESID 117 (M): CA 57.638 57.638 57.579 0.059 RESID 117 (M): CB 33.467 33.467 32.792 0.674 RESID 117 (M): H 7.712 7.712 7.570 0.142 RESID 118 (C): N 113.993 113.993 117.039 -3.046 RESID 118 (C): HA 4.699 4.699 4.215 0.484 RESID 118 (C): C 174.750 174.750 176.488 -1.738 RESID 118 (C): CA 58.541 58.541 60.942 -2.401 RESID 118 (C): CB 28.552 28.552 29.102 -0.550 RESID 118 (C): H 7.428 7.428 7.621 -0.193 RESID 119 (G): N 109.823 109.823 109.580 0.243 RESID 119 (G): C 174.660 174.660 174.624 0.036 RESID 119 (G): CA 45.709 45.709 45.670 0.039 RESID 119 (G): H 8.056 8.056 8.557 -0.501 RESID 120 (G): N 108.821 108.821 112.320 -3.499 RESID 120 (G): C 173.790 173.790 173.213 0.577 RESID 120 (G): CA 45.326 45.326 44.584 0.742 RESID 120 (G): H 8.301 8.301 8.046 0.255 RESID 121 (D): N 120.383 120.383 122.648 -2.265 RESID 121 (D): HA 4.591 4.591 4.658 -0.067 RESID 121 (D): C 176.160 176.160 175.297 0.863 RESID 121 (D): CA 54.313 54.313 54.336 -0.022 RESID 121 (D): CB 41.079 41.079 42.183 -1.104 RESID 121 (D): H 8.438 8.438 8.500 -0.062 RESID 122 (K): N 121.450 121.450 122.989 -1.539 RESID 122 (K): HA 4.350 4.350 4.518 -0.168 RESID 122 (K): C 177.184 177.184 175.736 1.448 RESID 122 (K): CA 55.890 55.890 55.601 0.289 RESID 122 (K): CB 33.190 33.190 34.062 -0.872 RESID 122 (K): H 8.258 8.258 8.395 -0.137 RESID 123 (E): N 123.560 123.560 126.745 -3.185 RESID 123 (E): HA 4.550 4.550 4.624 -0.074 RESID 123 (E): CA 54.470 54.470 52.891 1.579 RESID 123 (E): CB 29.640 29.640 30.273 -0.633 RESID 123 (E): H 8.420 8.420 8.743 -0.323 RESID 124 (P): HA 4.384 4.384 4.547 -0.163 RESID 124 (P): C 175.770 175.770 175.506 0.264 RESID 124 (P): CA 63.350 63.350 62.838 0.512 RESID 124 (P): CB 32.300 32.300 30.341 1.959 N HA C CA CB H RESID 3 (M): 3.254 -0.120 -0.114 2.103 1.408 0.592 RESID 4 (G): 0.564 ----- 0.395 -0.774 ----- 0.413 RESID 5 (M): 4.312 -0.096 ----- 1.344 -2.886 0.588 RESID 6 (P): ----- -0.029 -1.187 0.514 0.520 ----- RESID 7 (K): -3.116 0.307 -0.121 -0.327 1.039 0.223 RESID 8 (V): -2.231 -0.177 0.537 -0.911 2.451 -0.291 RESID 9 (L): -3.339 0.312 -0.487 0.431 2.035 -0.853 RESID 10 (V): -0.427 0.227 -1.267 -0.945 1.454 -0.266 RESID 11 (L): -1.204 0.266 -0.650 -0.845 3.290 -0.826 RESID 12 (E): 2.653 -0.277 -1.505 1.173 -0.909 -0.236 RESID 13 (D): -2.553 0.130 -0.605 -0.297 -0.883 0.069 RESID 14 (E): 6.359 0.127 ----- 0.916 0.045 1.621 RESID 15 (P): ----- 0.051 1.093 -0.309 0.662 ----- RESID 16 (L): -0.169 0.019 0.674 0.575 -0.033 1.019 RESID 17 (I): -1.393 0.203 0.284 -1.540 -0.894 -0.562 RESID 18 (A): -0.857 -0.185 -0.452 0.424 -0.062 -0.636 RESID 19 (M): -3.204 -0.017 -1.050 -1.215 0.051 -0.378 RESID 20 (N): -0.685 -0.149 1.010 -0.364 -0.935 -0.292 RESID 21 (L): -0.312 -0.055 -0.732 -0.066 0.576 -0.249 RESID 22 (Q): 1.271 -0.040 -0.450 0.920 -1.700 0.318 RESID 23 (Y): -1.224 0.121 -0.095 -1.671 -0.961 -0.257 RESID 24 (A): -1.269 0.092 1.648 0.140 0.044 -0.043 RESID 25 (F): -2.162 -0.178 0.613 0.976 0.605 -0.235 RESID 26 (E): 1.722 0.098 2.983 0.922 -0.539 0.313 RESID 27 (D): 3.279 -0.016 -0.284 0.374 -0.401 0.432 RESID 28 (E): -0.465 -0.057 -0.585 -0.697 0.128 -0.502 RESID 29 (G): -0.461 ----- 0.317 0.357 ----- 0.118 RESID 30 (A): 0.037 -0.446 0.771 -0.102 -0.341 0.116 RESID 31 (E): 0.592 -0.129 0.854 0.509 -0.434 0.128 RESID 32 (V): -1.177 -0.122 -0.330 0.302 1.022 0.426 RESID 33 (V): 0.216 -0.122 -0.744 -0.073 -0.038 -0.085 RESID 34 (V): -0.987 0.315 -0.044 -0.103 0.820 0.007 RESID 35 (A): 0.218 -0.319 -1.202 0.238 0.022 0.485 RESID 36 (A): -3.186 -0.302 -0.710 -0.520 1.098 -1.372 RESID 37 (T): -5.960 -0.027 -0.668 -1.869 1.195 -0.592 RESID 38 (C): 0.608 -0.514 -0.918 0.305 -1.141 0.588 RESID 39 (E): -2.246 -0.131 0.313 0.827 -0.333 0.378 RESID 40 (Q): -0.075 0.077 -2.037 -0.674 0.436 -0.376 RESID 41 (A): -0.864 -0.258 -0.932 0.074 1.507 0.626 RESID 42 (L): -2.700 -0.013 1.052 -0.102 -0.103 0.195 RESID 43 (K): 1.200 0.195 -0.327 -0.687 -0.041 -0.799 RESID 44 (S): -1.060 -0.042 -0.420 0.990 -0.093 0.168 RESID 45 (L): -0.881 0.049 -1.157 -0.885 0.555 -0.545 RESID 46 (A): -0.610 -0.063 0.698 -0.125 -0.245 -0.237 RESID 47 (D): -2.211 -0.015 -0.314 0.163 0.340 -0.608 RESID 48 (N): 0.801 0.157 ----- -0.134 1.839 -0.148 RESID 49 (P): ----- -0.085 -0.559 -0.168 -1.192 ----- RESID 50 (I): -1.074 -0.078 -1.711 -2.258 1.728 -0.567 RESID 51 (D): -3.812 0.152 -0.858 0.818 1.121 0.506 RESID 52 (V): -3.070 -0.051 -1.905 -0.329 -2.819 -0.017 RESID 53 (A): -1.254 0.320 -0.044 -0.440 2.914 -0.707 RESID 54 (V): 2.094 -0.528 -0.059 1.102 0.814 -0.197 RESID 55 (L): -3.766 0.251 0.741 -0.423 -0.948 -0.124 RESID 56 (D): -0.464 0.699 -2.411 0.210 1.458 -0.361 RESID 57 (V): -5.839 0.481 -0.839 0.109 0.987 -1.521 RESID 58 (N): -3.168 -0.134 -2.668 1.510 0.738 0.194 RESID 59 (L): 10.788 0.508 -2.302 -3.030 -0.837 0.469 RESID 60 (G): 6.113 ----- ----- -0.305 ----- 0.084 RESID 61 (P): ----- 0.134 -0.184 -0.640 -0.240 ----- RESID 62 (K): 2.258 -0.048 -0.763 -1.076 0.155 0.643 RESID 63 (S): -2.535 0.312 -0.758 -1.441 1.658 -0.683 RESID 64 (H): 3.415 0.745 1.224 0.150 0.891 -0.248 RESID 65 (C): -10.224 -0.215 1.056 -0.041 3.204 -0.341 RESID 66 (G): 7.172 ----- ----- 2.875 ----- 3.188 RESID 67 (P): ----- 0.150 1.687 -0.304 1.632 ----- RESID 68 (V): -0.156 -0.089 -1.115 -1.192 0.179 -0.489 RESID 69 (A): -0.090 -0.233 0.371 0.080 -0.005 0.233 RESID 70 (D): -2.763 0.034 0.278 -0.170 -0.243 0.394 RESID 71 (A): 0.471 0.035 0.771 -0.023 0.364 -0.890 RESID 72 (L): 1.090 -0.044 0.160 0.884 -0.821 0.437 RESID 73 (K): 0.505 0.251 1.080 0.370 0.749 0.103 RESID 74 (Q): -0.030 -0.059 -0.215 0.424 -0.136 -0.423 RESID 75 (R): 0.563 -0.158 -0.832 0.638 1.469 -0.221 RESID 76 (A): 1.645 0.014 -0.574 0.395 -0.464 0.653 RESID 77 (I): 2.568 0.169 ----- -0.212 1.475 -0.042 RESID 78 (P): ----- -0.138 -0.820 -0.129 0.646 ----- RESID 79 (F): -6.908 0.176 -0.712 -0.101 -0.205 -0.482 RESID 80 (I): -5.214 -0.039 -0.399 -0.814 0.810 -0.531 RESID 81 (L): -2.087 0.341 -0.724 0.019 3.335 -0.185 RESID 82 (H): -0.547 0.596 -1.689 -1.476 1.319 0.103 RESID 83 (T): -5.612 0.544 -0.280 -1.655 -1.961 -0.341 RESID 84 (G): 5.457 ----- -0.726 0.723 ----- -0.474 RESID 85 (D): 2.174 0.006 0.025 -0.166 -0.090 0.716 RESID 86 (L): 1.487 -0.057 0.171 -0.220 -0.194 -0.020 RESID 87 (D): 0.419 0.175 0.020 -0.607 1.264 -0.154 RESID 88 (R): 1.748 -0.096 0.907 1.164 -0.081 0.639 RESID 89 (H): -0.360 0.213 0.255 0.246 -1.136 0.184 RESID 90 (G): -0.727 ----- 0.857 1.377 ----- -0.018 RESID 91 (E): 0.642 -0.024 0.253 1.027 -0.049 0.476 RESID 92 (L): 0.476 -0.055 0.349 -0.328 -0.219 -0.236 RESID 93 (L): 1.330 -0.189 -3.938 0.275 0.854 0.614 RESID 94 (R): -1.988 0.016 -0.318 -0.508 0.378 0.069 RESID 95 (K): 1.653 -0.020 -0.277 -0.963 -0.453 -0.079 RESID 96 (I): 1.370 -0.242 -0.409 0.280 -0.082 0.195 RESID 97 (D): 1.783 0.161 -0.714 -1.348 0.411 -0.155 RESID 98 (A): 0.585 -0.159 ----- -0.304 -0.232 -0.285 RESID 99 (P): ----- -0.098 -0.671 -0.345 0.379 ----- RESID 100 (V): -1.434 0.105 1.034 -1.293 0.182 0.023 RESID 101 (M): 1.046 -0.039 -0.500 1.461 1.232 0.045 RESID 102 (A): -0.361 -0.254 1.043 0.084 -0.804 0.317 RESID 103 (K): -3.342 -0.630 ----- 0.278 1.800 -0.618 RESID 104 (P): ----- 0.096 -0.642 0.110 1.477 ----- RESID 105 (A): 1.290 0.098 0.715 -0.207 0.039 0.451 RESID 106 (D): -0.855 0.006 0.932 0.182 -1.284 0.446 RESID 107 (T): 2.112 -0.442 -0.002 1.474 -0.671 0.169 RESID 108 (S): -0.274 0.089 0.147 -0.693 -0.078 -0.134 RESID 109 (D): -1.621 0.087 0.149 -1.385 0.043 -0.078 RESID 110 (V): 0.512 -0.254 -1.133 -0.484 0.138 -0.226 RESID 111 (A): -2.643 0.438 -0.303 -0.174 -0.940 -0.343 RESID 112 (K): -2.838 -0.159 0.258 0.275 0.396 -0.139 RESID 113 (R): 0.868 -0.334 0.303 0.303 0.033 -0.166 RESID 114 (A): -1.844 -0.204 -0.317 0.148 -0.928 0.585 RESID 115 (L): -2.748 0.183 1.469 0.018 -1.284 -0.170 RESID 116 (E): 0.721 0.035 0.535 -0.409 0.377 -0.423 RESID 117 (M): -0.888 -0.028 -0.981 0.059 0.674 0.142 RESID 118 (C): -3.046 0.484 -1.738 -2.401 -0.550 -0.193 RESID 119 (G): 0.243 ----- 0.036 0.039 ----- -0.501 RESID 120 (G): -3.499 ----- 0.577 0.742 ----- 0.255 RESID 121 (D): -2.265 -0.067 0.863 -0.022 -1.104 -0.062 RESID 122 (K): -1.539 -0.168 1.448 0.289 -0.872 -0.137 RESID 123 (E): -3.185 -0.074 ----- 1.579 -0.633 -0.323 RESID 124 (P): ----- -0.163 0.264 0.512 1.959 ----- DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 114 Average Difference: 0.477 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 131 Average Difference: -0.023 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 114 Average Difference: 0.185 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 123 Average Difference: 0.067 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 115 Average Difference: -0.246 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 114 Average Difference: 0.028 +/- 0.561 ppm