For BMRB entry 19843: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 120.949 0.155 RESID 2 (F): HA 4.290 4.290 4.623 -0.333 RESID 2 (F): C 173.700 173.700 175.614 -1.914 RESID 2 (F): CA 60.231 60.231 58.016 2.216 RESID 2 (F): CB 41.500 41.500 39.636 1.864 RESID 2 (F): H 9.313 9.313 8.817 0.496 RESID 3 (T): N 112.612 112.612 115.209 -2.597 RESID 3 (T): HA 3.978 3.978 4.380 -0.402 RESID 3 (T): C 175.000 175.000 175.307 -0.307 RESID 3 (T): CA 63.715 63.715 64.526 -0.811 RESID 3 (T): CB 70.053 70.053 69.231 0.822 RESID 3 (T): H 7.116 7.116 7.600 -0.484 RESID 4 (G): N 118.625 118.625 112.436 6.189 RESID 4 (G): C 169.800 169.800 171.285 -1.485 RESID 4 (G): CA 45.460 45.460 44.783 0.676 RESID 4 (G): H 8.988 8.988 8.169 0.819 RESID 5 (K): N 122.048 122.048 120.330 1.718 RESID 5 (K): HA 5.150 5.150 5.285 -0.135 RESID 5 (K): C 174.400 174.400 174.362 0.038 RESID 5 (K): CA 55.042 55.042 54.129 0.913 RESID 5 (K): CB 35.700 35.700 34.384 1.316 RESID 5 (K): H 7.791 7.791 7.595 0.196 RESID 6 (F): N 125.358 125.358 123.523 1.835 RESID 6 (F): HA 5.521 5.521 5.302 0.219 RESID 6 (F): C 173.900 173.900 174.488 -0.588 RESID 6 (F): CA 55.674 55.674 56.476 -0.802 RESID 6 (F): CB 43.260 43.260 43.095 0.165 RESID 6 (F): H 9.638 9.638 8.632 1.006 RESID 7 (E): N 126.103 126.103 121.240 4.863 RESID 7 (E): HA 5.150 5.150 4.730 0.420 RESID 7 (E): C 175.300 175.300 175.679 -0.379 RESID 7 (E): CA 54.803 54.803 55.228 -0.425 RESID 7 (E): CB 35.300 35.300 32.756 2.544 RESID 7 (E): H 9.441 9.441 9.136 0.305 RESID 8 (M): N 131.059 131.059 126.744 4.315 RESID 8 (M): HA 4.380 4.380 4.682 -0.302 RESID 8 (M): C 173.700 173.700 175.109 -1.409 RESID 8 (M): CA 59.854 59.854 55.506 4.348 RESID 8 (M): CB 35.324 35.324 34.821 0.503 RESID 8 (M): H 8.162 8.162 8.289 -0.127 RESID 9 (E): N 129.267 129.267 125.345 3.922 RESID 9 (E): HA 4.641 4.641 4.531 0.110 RESID 9 (E): C 175.500 175.500 174.511 0.989 RESID 9 (E): CA 56.800 56.800 56.367 0.433 RESID 9 (E): CB 33.660 33.660 31.097 2.563 RESID 9 (E): H 10.218 10.218 8.568 1.650 RESID 10 (S): N 116.706 116.706 116.334 0.372 RESID 10 (S): HA 4.811 4.811 4.453 0.358 RESID 10 (S): C 171.100 171.100 172.397 -1.297 RESID 10 (S): CA 57.702 57.702 58.693 -0.991 RESID 10 (S): CB 65.777 65.777 64.301 1.476 RESID 10 (S): H 8.473 8.473 7.861 0.612 RESID 11 (E): N 118.423 118.423 125.836 -7.413 RESID 11 (E): HA 5.392 5.392 4.718 0.674 RESID 11 (E): C 174.800 174.800 175.220 -0.420 RESID 11 (E): CA 54.711 54.711 55.705 -0.994 RESID 11 (E): CB 31.779 31.779 31.501 0.278 RESID 11 (E): H 8.423 8.423 8.502 -0.079 RESID 12 (K): N 121.837 121.837 125.498 -3.661 RESID 12 (K): HA 4.617 4.617 4.697 -0.080 RESID 12 (K): C 174.400 174.400 175.787 -1.387 RESID 12 (K): CA 56.185 56.185 54.569 1.615 RESID 12 (K): CB 37.424 37.424 33.630 3.795 RESID 12 (K): H 8.247 8.247 7.735 0.512 RESID 13 (N): N 119.574 119.574 123.128 -3.554 RESID 13 (N): HA 4.691 4.691 4.355 0.336 RESID 13 (N): C 174.900 174.900 175.742 -0.842 RESID 13 (N): CA 54.180 54.180 54.374 -0.194 RESID 13 (N): CB 36.800 36.800 37.594 -0.794 RESID 13 (N): H 8.813 8.813 9.207 -0.394 RESID 14 (Y): N 120.449 120.449 117.169 3.280 RESID 14 (Y): HA 4.270 4.270 4.264 0.006 RESID 14 (Y): C 175.900 175.900 177.156 -1.256 RESID 14 (Y): CA 63.201 63.201 61.105 2.096 RESID 14 (Y): CB 40.046 40.046 37.592 2.454 RESID 14 (Y): H 8.519 8.519 8.570 -0.051 RESID 15 (D): N 119.792 119.792 118.327 1.465 RESID 15 (D): HA 3.800 3.800 4.391 -0.591 RESID 15 (D): C 178.400 178.400 178.874 -0.474 RESID 15 (D): CA 59.536 59.536 57.521 2.015 RESID 15 (D): CB 41.300 41.300 39.603 1.697 RESID 15 (D): H 8.552 8.552 7.860 0.692 RESID 16 (E): N 119.131 119.131 119.749 -0.618 RESID 16 (E): HA 3.938 3.938 4.162 -0.224 RESID 16 (E): C 178.800 178.800 178.746 0.054 RESID 16 (E): CA 59.153 59.153 58.352 0.801 RESID 16 (E): CB 30.009 30.009 29.423 0.586 RESID 16 (E): H 8.830 8.830 7.644 1.186 RESID 17 (F): N 120.758 120.758 122.452 -1.694 RESID 17 (F): HA 4.083 4.083 4.116 -0.033 RESID 17 (F): C 176.500 176.500 177.386 -0.886 RESID 17 (F): CA 62.140 62.140 61.726 0.414 RESID 17 (F): CB 41.595 41.595 39.340 2.255 RESID 17 (F): H 7.815 7.815 8.566 -0.751 RESID 18 (M): N 117.491 117.491 116.144 1.347 RESID 18 (M): HA 3.966 3.966 4.028 -0.062 RESID 18 (M): C 178.500 178.500 178.503 -0.003 RESID 18 (M): CA 56.848 56.848 56.461 0.388 RESID 18 (M): CB 31.757 31.757 31.550 0.206 RESID 18 (M): H 8.412 8.412 8.078 0.334 RESID 19 (K): N 118.604 118.604 121.825 -3.221 RESID 19 (K): HA 3.940 3.940 4.231 -0.291 RESID 19 (K): C 180.300 180.300 179.371 0.929 RESID 19 (K): CA 59.579 59.579 59.342 0.237 RESID 19 (K): CB 32.527 32.527 32.377 0.150 RESID 19 (K): H 7.085 7.085 7.389 -0.304 RESID 20 (L): N 124.606 124.606 119.089 5.517 RESID 20 (L): HA 3.978 3.978 3.954 0.024 RESID 20 (L): C 178.000 178.000 178.931 -0.931 RESID 20 (L): CA 57.330 57.330 57.291 0.039 RESID 20 (L): CB 41.995 41.995 41.894 0.101 RESID 20 (L): H 7.252 7.252 7.895 -0.643 RESID 21 (L): N 121.068 121.068 115.995 5.073 RESID 21 (L): HA 3.745 3.745 3.882 -0.137 RESID 21 (L): C 175.900 175.900 177.120 -1.220 RESID 21 (L): CA 55.370 55.370 55.598 -0.228 RESID 21 (L): CB 43.021 43.021 42.508 0.513 RESID 21 (L): H 7.720 7.720 7.326 0.394 RESID 22 (G): N 106.136 106.136 104.544 1.592 RESID 22 (G): C 174.600 174.600 173.945 0.655 RESID 22 (G): CA 45.354 45.354 44.199 1.155 RESID 22 (G): H 7.390 7.390 7.414 -0.024 RESID 23 (I): N 123.300 123.300 121.393 1.907 RESID 23 (I): HA 3.875 3.875 4.291 -0.416 RESID 23 (I): C 175.400 175.400 176.216 -0.816 RESID 23 (I): CA 58.887 58.887 60.414 -1.527 RESID 23 (I): CB 35.736 35.736 37.903 -2.167 RESID 23 (I): H 7.332 7.332 8.142 -0.810 RESID 24 (S): N 125.085 125.085 125.354 -0.269 RESID 24 (S): HA 4.266 4.266 4.233 0.033 RESID 24 (S): C 175.700 175.700 175.023 0.677 RESID 24 (S): CA 59.034 59.034 61.186 -2.152 RESID 24 (S): CB 64.309 64.309 63.309 1.000 RESID 24 (S): H 8.557 8.557 8.979 -0.422 RESID 25 (S): N 121.150 121.150 112.949 8.201 RESID 25 (S): HA 3.957 3.957 4.461 -0.504 RESID 25 (S): C 176.200 176.200 173.942 2.258 RESID 25 (S): CA 62.438 62.438 58.192 4.246 RESID 25 (S): CB 62.732 62.732 63.059 -0.327 RESID 25 (S): H 8.981 8.981 8.029 0.952 RESID 26 (D): N 121.524 121.524 123.737 -2.213 RESID 26 (D): HA 4.362 4.362 4.358 0.004 RESID 26 (D): C 178.500 178.500 177.948 0.552 RESID 26 (D): CA 56.867 56.867 57.156 -0.289 RESID 26 (D): CB 40.125 40.125 40.532 -0.407 RESID 26 (D): H 8.651 8.651 8.594 0.057 RESID 27 (V): N 125.741 125.741 119.290 6.451 RESID 27 (V): HA 3.446 3.446 3.614 -0.168 RESID 27 (V): C 176.800 176.800 177.745 -0.945 RESID 27 (V): CA 66.436 66.436 65.404 1.032 RESID 27 (V): CB 31.103 31.103 31.164 -0.061 RESID 27 (V): H 7.336 7.336 7.939 -0.603 RESID 28 (I): N 123.631 123.631 119.533 4.098 RESID 28 (I): HA 3.445 3.445 3.849 -0.404 RESID 28 (I): C 179.600 179.600 178.002 1.598 RESID 28 (I): CA 65.934 65.934 64.995 0.939 RESID 28 (I): CB 37.981 37.981 37.148 0.833 RESID 28 (I): H 8.363 8.363 7.695 0.668 RESID 29 (E): N 118.657 118.657 120.051 -1.394 RESID 29 (E): HA 4.360 4.360 3.919 0.441 RESID 29 (E): C 178.900 178.900 178.644 0.256 RESID 29 (E): CA 58.567 58.567 59.969 -1.402 RESID 29 (E): CB 29.141 29.141 29.506 -0.365 RESID 29 (E): H 7.528 7.528 8.285 -0.757 RESID 30 (K): N 123.425 123.425 118.481 4.944 RESID 30 (K): HA 4.092 4.092 4.346 -0.254 RESID 30 (K): C 178.900 178.900 178.843 0.057 RESID 30 (K): CA 59.635 59.635 58.030 1.605 RESID 30 (K): CB 33.338 33.338 32.225 1.113 RESID 30 (K): H 7.829 7.829 7.312 0.517 RESID 31 (A): N 121.488 121.488 122.607 -1.119 RESID 31 (A): HA 4.332 4.332 4.210 0.122 RESID 31 (A): C 178.500 178.500 179.681 -1.181 RESID 31 (A): CA 52.830 52.830 55.237 -2.407 RESID 31 (A): CB 19.178 19.178 18.451 0.727 RESID 31 (A): H 8.515 8.515 8.606 -0.091 RESID 32 (R): N 124.006 124.006 117.270 6.736 RESID 32 (R): HA 3.586 3.586 3.764 -0.178 RESID 32 (R): C 177.200 177.200 178.844 -1.644 RESID 32 (R): CA 59.300 59.300 58.818 0.482 RESID 32 (R): CB 30.580 30.580 29.811 0.769 RESID 32 (R): H 7.233 7.233 8.427 -1.194 RESID 33 (N): N 120.925 120.925 117.997 2.928 RESID 33 (N): HA 4.362 4.362 4.656 -0.294 RESID 33 (N): C 173.900 173.900 177.004 -3.104 RESID 33 (N): CA 54.461 54.461 55.646 -1.185 RESID 33 (N): CB 38.220 38.220 39.083 -0.863 RESID 33 (N): H 9.102 9.102 7.667 1.435 RESID 34 (F): N 124.992 124.992 120.098 4.894 RESID 34 (F): HA 4.315 4.315 4.538 -0.223 RESID 34 (F): C 175.800 175.800 174.783 1.017 RESID 34 (F): CA 59.642 59.642 58.239 1.403 RESID 34 (F): CB 40.256 40.256 40.186 0.070 RESID 34 (F): H 7.956 7.956 8.271 -0.315 RESID 35 (K): N 131.675 131.675 117.574 14.101 RESID 35 (K): HA 4.242 4.242 4.014 0.228 RESID 35 (K): C 172.900 172.900 175.397 -2.497 RESID 35 (K): CA 55.485 55.485 56.751 -1.266 RESID 35 (K): CB 31.131 31.131 29.534 1.597 RESID 35 (K): H 7.962 7.962 7.774 0.188 RESID 36 (I): N 129.290 129.290 120.064 9.226 RESID 36 (I): HA 4.332 4.332 4.191 0.141 RESID 36 (I): C 176.800 176.800 176.983 -0.183 RESID 36 (I): CA 63.928 63.928 61.684 2.244 RESID 36 (I): CB 39.640 39.640 37.356 2.284 RESID 36 (I): H 7.790 7.790 8.595 -0.805 RESID 37 (V): N 134.011 134.011 118.096 15.915 RESID 37 (V): HA 5.391 5.391 4.948 0.443 RESID 37 (V): C 175.300 175.300 175.306 -0.006 RESID 37 (V): CA 60.902 60.902 59.778 1.124 RESID 37 (V): CB 34.272 34.272 35.014 -0.742 RESID 37 (V): H 8.490 8.490 8.484 0.006 RESID 38 (T): N 129.769 129.769 115.323 14.446 RESID 38 (T): HA 5.124 5.124 5.005 0.119 RESID 38 (T): C 173.200 173.200 172.831 0.369 RESID 38 (T): CA 62.291 62.291 60.973 1.318 RESID 38 (T): CB 70.294 70.294 71.180 -0.886 RESID 38 (T): H 9.522 9.522 8.512 1.010 RESID 39 (E): N 131.503 131.503 125.343 6.160 RESID 39 (E): HA 5.230 5.230 5.206 0.024 RESID 39 (E): C 174.100 174.100 175.467 -1.367 RESID 39 (E): CA 54.816 54.816 55.012 -0.196 RESID 39 (E): CB 33.580 33.580 31.453 2.127 RESID 39 (E): H 9.452 9.452 8.990 0.462 RESID 40 (V): N 129.937 129.937 124.263 5.674 RESID 40 (V): HA 4.870 4.870 4.814 0.056 RESID 40 (V): C 175.900 175.900 175.192 0.708 RESID 40 (V): CA 60.664 60.664 61.014 -0.350 RESID 40 (V): CB 35.063 35.063 34.063 1.000 RESID 40 (V): H 9.449 9.449 8.999 0.450 RESID 41 (Q): N 129.830 129.830 123.528 6.302 RESID 41 (Q): HA 4.532 4.532 4.771 -0.239 RESID 41 (Q): C 173.100 173.100 173.176 -0.076 RESID 41 (Q): CA 55.706 55.706 54.853 0.853 RESID 41 (Q): CB 31.400 31.400 32.590 -1.190 RESID 41 (Q): H 9.051 9.051 9.112 -0.061 RESID 42 (Q): N 131.520 131.520 126.176 5.344 RESID 42 (Q): HA 4.313 4.313 4.879 -0.566 RESID 42 (Q): C 173.700 173.700 174.663 -0.963 RESID 42 (Q): CA 53.975 53.975 54.669 -0.694 RESID 42 (Q): CB 30.050 30.050 32.037 -1.987 RESID 42 (Q): H 8.334 8.334 8.303 0.030 RESID 43 (D): N 131.600 131.600 128.278 3.322 RESID 43 (D): HA 4.771 4.771 4.908 -0.137 RESID 43 (D): C 175.700 175.700 176.211 -0.511 RESID 43 (D): CA 52.764 52.764 53.188 -0.424 RESID 43 (D): CB 41.940 41.940 41.094 0.845 RESID 43 (D): H 8.860 8.860 8.601 0.259 RESID 44 (G): N 117.374 117.374 112.952 4.422 RESID 44 (G): C 174.100 174.100 175.136 -1.036 RESID 44 (G): CA 47.653 47.653 46.852 0.801 RESID 44 (G): H 8.845 8.845 7.992 0.853 RESID 45 (Q): N 128.230 128.230 125.261 2.969 RESID 45 (Q): HA 4.496 4.496 4.266 0.230 RESID 45 (Q): C 174.400 174.400 176.012 -1.612 RESID 45 (Q): CA 55.735 55.735 57.956 -2.221 RESID 45 (Q): CB 29.921 29.921 29.644 0.277 RESID 45 (Q): H 8.973 8.973 8.517 0.456 RESID 46 (D): N 122.800 122.800 119.530 3.270 RESID 46 (D): HA 5.132 5.132 4.767 0.365 RESID 46 (D): C 174.800 174.800 175.148 -0.348 RESID 46 (D): CA 54.400 54.400 55.670 -1.270 RESID 46 (D): CB 41.648 41.648 41.529 0.119 RESID 46 (D): H 8.025 8.025 7.642 0.383 RESID 47 (F): N 124.596 124.596 124.217 0.379 RESID 47 (F): HA 5.054 5.054 4.843 0.211 RESID 47 (F): C 176.500 176.500 173.334 3.166 RESID 47 (F): CA 57.222 57.222 56.665 0.557 RESID 47 (F): CB 43.761 43.761 43.420 0.341 RESID 47 (F): H 9.285 9.285 9.181 0.104 RESID 48 (T): N 120.954 120.954 121.406 -0.452 RESID 48 (T): HA 4.843 4.843 5.093 -0.250 RESID 48 (T): C 172.800 172.800 172.176 0.624 RESID 48 (T): CA 63.213 63.213 61.501 1.712 RESID 48 (T): CB 69.966 69.966 71.580 -1.614 RESID 48 (T): H 8.777 8.777 8.372 0.405 RESID 49 (W): N 134.260 134.260 127.825 6.435 RESID 49 (W): HA 5.077 5.077 5.246 -0.169 RESID 49 (W): C 175.900 175.900 173.633 2.267 RESID 49 (W): CA 57.930 57.930 53.362 4.568 RESID 49 (W): CB 32.726 32.726 31.021 1.704 RESID 49 (W): H 9.841 9.841 8.782 1.059 RESID 50 (S): N 130.865 130.865 119.078 11.787 RESID 50 (S): HA 6.292 6.292 5.140 1.152 RESID 50 (S): C 172.300 172.300 173.947 -1.647 RESID 50 (S): CA 57.437 57.437 57.614 -0.177 RESID 50 (S): CB 65.922 65.922 65.484 0.438 RESID 50 (S): H 9.602 9.602 9.115 0.487 RESID 51 (Q): N 124.467 124.467 125.017 -0.550 RESID 51 (Q): HA 5.247 5.247 5.148 0.099 RESID 51 (Q): C 174.700 174.700 175.109 -0.409 RESID 51 (Q): CA 57.100 57.100 54.629 2.471 RESID 51 (Q): CB 28.600 28.600 32.734 -4.134 RESID 51 (Q): H 9.078 9.078 9.253 -0.175 RESID 52 (H): N 125.488 125.488 119.499 5.989 RESID 52 (H): HA 5.565 5.565 5.789 -0.224 RESID 52 (H): C 174.300 174.300 174.650 -0.350 RESID 52 (H): CA 54.540 54.540 54.661 -0.121 RESID 52 (H): CB 29.703 29.703 33.204 -3.501 RESID 52 (H): H 9.684 9.684 9.080 0.604 RESID 53 (Y): N 123.991 123.991 121.206 2.785 RESID 53 (Y): HA 5.322 5.322 5.121 0.201 RESID 53 (Y): C 174.200 174.200 174.893 -0.693 RESID 53 (Y): CA 55.560 55.560 55.602 -0.042 RESID 53 (Y): CB 40.468 40.468 40.461 0.007 RESID 53 (Y): H 8.636 8.636 8.051 0.585 RESID 54 (S): N 120.406 120.406 118.132 2.274 RESID 54 (S): HA 2.571 2.571 2.490 0.081 RESID 54 (S): C 173.700 173.700 175.319 -1.619 RESID 54 (S): CA 60.977 60.977 60.614 0.363 RESID 54 (S): CB 63.148 63.148 62.557 0.591 RESID 54 (S): H 8.333 8.333 8.677 -0.344 RESID 55 (G): N 112.039 112.039 105.543 6.496 RESID 55 (G): C 175.200 175.200 174.362 0.838 RESID 55 (G): CA 45.907 45.907 44.659 1.248 RESID 55 (G): H 8.451 8.451 7.708 0.743 RESID 56 (G): N 109.789 109.789 108.759 1.030 RESID 56 (G): C 174.500 174.500 173.736 0.764 RESID 56 (G): CA 46.420 46.420 44.578 1.842 RESID 56 (G): H 8.021 8.021 7.702 0.319 RESID 57 (H): N 118.585 118.585 119.412 -0.827 RESID 57 (H): HA 4.485 4.485 4.437 0.048 RESID 57 (H): C 173.700 173.700 174.372 -0.672 RESID 57 (H): CA 56.141 56.141 55.365 0.776 RESID 57 (H): CB 29.904 29.904 31.196 -1.292 RESID 57 (H): H 6.274 6.274 7.039 -0.765 RESID 58 (T): N 120.326 120.326 121.181 -0.855 RESID 58 (T): HA 5.489 5.489 4.731 0.758 RESID 58 (T): C 173.500 173.500 173.732 -0.232 RESID 58 (T): CA 61.950 61.950 61.480 0.470 RESID 58 (T): CB 72.461 72.461 69.632 2.829 RESID 58 (T): H 8.588 8.588 8.208 0.380 RESID 59 (M): N 129.782 129.782 123.736 6.046 RESID 59 (M): HA 5.008 5.008 4.904 0.104 RESID 59 (M): C 173.900 173.900 174.442 -0.542 RESID 59 (M): CA 55.106 55.106 54.385 0.721 RESID 59 (M): CB 36.583 36.583 35.883 0.700 RESID 59 (M): H 9.136 9.136 8.879 0.257 RESID 60 (T): N 123.344 123.344 115.069 8.275 RESID 60 (T): HA 5.103 5.103 5.399 -0.296 RESID 60 (T): C 172.600 172.600 173.776 -1.176 RESID 60 (T): CA 62.397 62.397 59.561 2.836 RESID 60 (T): CB 71.632 71.632 72.017 -0.385 RESID 60 (T): H 8.751 8.751 8.464 0.287 RESID 61 (N): N 127.403 127.403 118.344 9.059 RESID 61 (N): HA 5.181 5.181 4.928 0.253 RESID 61 (N): C 172.400 172.400 173.510 -1.110 RESID 61 (N): CA 53.013 53.013 52.910 0.103 RESID 61 (N): CB 45.679 45.679 41.620 4.059 RESID 61 (N): H 8.913 8.913 8.886 0.027 RESID 62 (K): N 123.956 123.956 121.583 2.373 RESID 62 (K): HA 5.488 5.488 5.290 0.198 RESID 62 (K): C 174.800 174.800 175.261 -0.461 RESID 62 (K): CA 55.258 55.258 55.552 -0.294 RESID 62 (K): CB 36.290 36.290 33.718 2.572 RESID 62 (K): H 9.274 9.274 8.684 0.590 RESID 63 (F): N 117.353 117.353 121.280 -3.927 RESID 63 (F): HA 4.956 4.956 5.093 -0.137 RESID 63 (F): C 172.500 172.500 173.591 -1.091 RESID 63 (F): CA 56.417 56.417 55.739 0.678 RESID 63 (F): CB 41.298 41.298 42.152 -0.854 RESID 63 (F): H 8.315 8.315 8.748 -0.433 RESID 64 (T): N 120.981 120.981 117.203 3.778 RESID 64 (T): HA 5.497 5.497 4.640 0.857 RESID 64 (T): C 175.500 175.500 174.016 1.484 RESID 64 (T): CA 61.318 61.318 61.571 -0.253 RESID 64 (T): CB 72.186 72.186 69.390 2.796 RESID 64 (T): H 8.034 8.034 8.544 -0.510 RESID 65 (V): N 130.369 130.369 128.008 2.361 RESID 65 (V): HA 3.998 3.998 3.600 0.398 RESID 65 (V): C 176.800 176.800 176.413 0.387 RESID 65 (V): CA 64.724 64.724 64.545 0.179 RESID 65 (V): CB 32.150 32.150 31.947 0.203 RESID 65 (V): H 9.239 9.239 8.664 0.575 RESID 66 (G): N 113.765 113.765 116.049 -2.284 RESID 66 (G): C 173.200 173.200 173.487 -0.287 RESID 66 (G): CA 45.457 45.457 45.419 0.038 RESID 66 (G): H 9.180 9.180 8.949 0.231 RESID 67 (K): N 122.870 122.870 119.664 3.206 RESID 67 (K): HA 4.714 4.714 4.674 0.040 RESID 67 (K): C 174.600 174.600 174.352 0.248 RESID 67 (K): CA 54.445 54.445 54.959 -0.514 RESID 67 (K): CB 36.184 36.184 35.370 0.814 RESID 67 (K): H 7.909 7.909 7.750 0.159 RESID 68 (E): N 129.229 129.229 121.077 8.152 RESID 68 (E): HA 4.243 4.243 4.820 -0.577 RESID 68 (E): C 176.600 176.600 175.975 0.625 RESID 68 (E): CA 58.298 58.298 54.612 3.686 RESID 68 (E): CB 30.363 30.363 31.896 -1.533 RESID 68 (E): H 8.809 8.809 8.414 0.395 RESID 69 (S): N 125.649 125.649 116.263 9.386 RESID 69 (S): HA 5.017 5.017 4.280 0.737 RESID 69 (S): C 171.300 171.300 173.546 -2.246 RESID 69 (S): CA 58.046 58.046 59.944 -1.898 RESID 69 (S): CB 67.030 67.030 61.992 5.038 RESID 69 (S): H 9.112 9.112 9.205 -0.093 RESID 70 (N): N 124.967 124.967 115.883 9.084 RESID 70 (N): HA 4.917 4.917 4.849 0.068 RESID 70 (N): C 173.400 173.400 173.837 -0.437 RESID 70 (N): CA 53.750 53.750 53.588 0.162 RESID 70 (N): CB 39.351 39.351 40.522 -1.171 RESID 70 (N): H 8.750 8.750 8.387 0.363 RESID 71 (I): N 129.158 129.158 119.724 9.434 RESID 71 (I): HA 4.069 4.069 3.981 0.088 RESID 71 (I): C 173.200 173.200 173.474 -0.274 RESID 71 (I): CA 57.377 57.377 60.252 -2.875 RESID 71 (I): CB 37.346 37.346 38.187 -0.841 RESID 71 (I): H 9.007 9.007 6.945 2.062 RESID 72 (Q): N 126.221 126.221 123.357 2.864 RESID 72 (Q): HA 5.565 5.565 5.145 0.420 RESID 72 (Q): C 176.400 176.400 174.843 1.557 RESID 72 (Q): CA 54.526 54.526 53.508 1.018 RESID 72 (Q): CB 32.467 32.467 33.227 -0.760 RESID 72 (Q): H 8.980 8.980 8.093 0.887 RESID 73 (T): N 113.830 113.830 110.511 3.319 RESID 73 (T): HA 4.500 4.500 4.523 -0.023 RESID 73 (T): C 176.900 176.900 176.119 0.781 RESID 73 (T): CA 60.560 60.560 60.526 0.034 RESID 73 (T): CB 69.884 69.884 70.535 -0.651 RESID 73 (T): H 8.747 8.747 8.533 0.214 RESID 74 (M): N 123.527 123.527 117.623 5.904 RESID 74 (M): HA 4.233 4.233 4.432 -0.199 RESID 74 (M): C 177.900 177.900 177.783 0.117 RESID 74 (M): CA 59.644 59.644 57.289 2.355 RESID 74 (M): CB 33.366 33.366 31.378 1.988 RESID 74 (M): H 8.913 8.913 8.846 0.067 RESID 75 (G): N 107.692 107.692 102.610 5.082 RESID 75 (G): C 174.800 174.800 175.075 -0.275 RESID 75 (G): CA 45.422 45.422 44.854 0.568 RESID 75 (G): H 8.155 8.155 7.667 0.488 RESID 76 (G): N 110.712 110.712 108.143 2.569 RESID 76 (G): C 174.400 174.400 173.780 0.620 RESID 76 (G): CA 45.613 45.613 44.859 0.754 RESID 76 (G): H 7.771 7.771 7.434 0.337 RESID 77 (K): N 124.365 124.365 121.484 2.881 RESID 77 (K): HA 4.480 4.480 4.511 -0.031 RESID 77 (K): C 175.700 175.700 176.281 -0.581 RESID 77 (K): CA 56.146 56.146 55.338 0.808 RESID 77 (K): CB 33.100 33.100 33.578 -0.478 RESID 77 (K): H 7.619 7.619 7.981 -0.362 RESID 78 (T): N 120.355 120.355 122.911 -2.556 RESID 78 (T): HA 5.583 5.583 4.519 1.064 RESID 78 (T): C 173.900 173.900 174.675 -0.775 RESID 78 (T): CA 61.306 61.306 63.424 -2.118 RESID 78 (T): CB 70.656 70.656 68.948 1.708 RESID 78 (T): H 8.490 8.490 8.550 -0.060 RESID 79 (F): N 127.275 127.275 123.577 3.698 RESID 79 (F): HA 4.919 4.919 5.062 -0.143 RESID 79 (F): C 171.600 171.600 173.408 -1.808 RESID 79 (F): CA 55.569 55.569 55.554 0.015 RESID 79 (F): CB 39.897 39.897 41.864 -1.967 RESID 79 (F): H 9.338 9.338 8.498 0.840 RESID 80 (K): N 121.070 121.070 121.585 -0.515 RESID 80 (K): HA 4.932 4.932 4.772 0.160 RESID 80 (K): C 176.100 176.100 175.041 1.059 RESID 80 (K): CA 54.931 54.931 55.319 -0.388 RESID 80 (K): CB 34.559 34.559 32.861 1.698 RESID 80 (K): H 8.379 8.379 8.727 -0.348 RESID 81 (A): N 125.676 125.676 126.317 -0.641 RESID 81 (A): HA 4.821 4.821 4.618 0.203 RESID 81 (A): C 176.200 176.200 175.328 0.872 RESID 81 (A): CA 51.108 51.108 51.247 -0.139 RESID 81 (A): CB 24.310 24.310 20.788 3.522 RESID 81 (A): H 8.874 8.874 8.252 0.622 RESID 82 (T): N 122.024 122.024 116.756 5.268 RESID 82 (T): HA 4.480 4.480 4.558 -0.078 RESID 82 (T): C 172.900 172.900 174.665 -1.765 RESID 82 (T): CA 61.874 61.874 61.944 -0.070 RESID 82 (T): CB 68.955 68.955 68.964 -0.009 RESID 82 (T): H 8.941 8.941 8.402 0.539 RESID 83 (V): N 133.618 133.618 128.158 5.460 RESID 83 (V): HA 3.740 3.740 4.456 -0.716 RESID 83 (V): C 175.200 175.200 175.382 -0.182 RESID 83 (V): CA 62.410 62.410 61.813 0.597 RESID 83 (V): CB 32.277 32.277 31.560 0.717 RESID 83 (V): H 9.570 9.570 8.316 1.254 RESID 84 (Q): N 127.425 127.425 124.681 2.744 RESID 84 (Q): HA 4.921 4.921 4.803 0.118 RESID 84 (Q): C 174.400 174.400 174.080 0.320 RESID 84 (Q): CA 54.058 54.058 53.694 0.364 RESID 84 (Q): CB 31.331 31.331 31.890 -0.559 RESID 84 (Q): H 8.283 8.283 8.968 -0.685 RESID 85 (M): N 122.734 122.734 123.840 -1.106 RESID 85 (M): HA 5.556 5.556 5.342 0.214 RESID 85 (M): C 175.500 175.500 176.211 -0.711 RESID 85 (M): CA 54.611 54.611 55.137 -0.526 RESID 85 (M): CB 35.819 35.819 34.291 1.528 RESID 85 (M): H 8.776 8.776 8.717 0.059 RESID 86 (E): N 129.873 129.873 122.681 7.192 RESID 86 (E): HA 4.642 4.642 4.573 0.069 RESID 86 (E): C 177.000 177.000 176.492 0.508 RESID 86 (E): CA 54.885 54.885 56.016 -1.131 RESID 86 (E): CB 31.464 31.464 30.205 1.259 RESID 86 (E): H 9.093 9.093 8.842 0.251 RESID 87 (G): N 120.820 120.820 113.930 6.890 RESID 87 (G): C 175.300 175.300 174.995 0.305 RESID 87 (G): CA 47.818 47.818 44.785 3.033 RESID 87 (G): H 9.251 9.251 9.112 0.139 RESID 88 (G): N 112.669 112.669 105.954 6.715 RESID 88 (G): C 172.900 172.900 173.248 -0.348 RESID 88 (G): CA 45.475 45.475 44.858 0.617 RESID 88 (G): H 8.723 8.723 8.440 0.283 RESID 89 (K): N 122.617 122.617 118.551 4.066 RESID 89 (K): HA 5.050 5.050 5.297 -0.247 RESID 89 (K): C 175.900 175.900 175.228 0.672 RESID 89 (K): CA 55.100 55.100 54.586 0.514 RESID 89 (K): CB 34.705 34.705 35.207 -0.502 RESID 89 (K): H 7.883 7.883 7.781 0.102 RESID 90 (L): N 125.886 125.886 125.483 0.403 RESID 90 (L): HA 4.906 4.906 5.395 -0.489 RESID 90 (L): C 176.800 176.800 175.964 0.836 RESID 90 (L): CA 54.128 54.128 54.285 -0.157 RESID 90 (L): CB 42.990 42.990 43.521 -0.531 RESID 90 (L): H 9.062 9.062 8.388 0.674 RESID 91 (V): N 123.500 123.500 122.090 1.410 RESID 91 (V): HA 4.798 4.798 4.856 -0.058 RESID 91 (V): C 175.000 175.000 173.475 1.525 RESID 91 (V): CA 61.176 61.176 59.289 1.887 RESID 91 (V): CB 35.762 35.762 35.715 0.047 RESID 91 (V): H 8.791 8.791 8.896 -0.105 RESID 92 (V): N 125.622 125.622 119.263 6.359 RESID 92 (V): HA 4.360 4.360 4.585 -0.225 RESID 92 (V): C 172.800 172.800 174.135 -1.335 RESID 92 (V): CA 59.785 59.785 59.434 0.351 RESID 92 (V): CB 35.409 35.409 34.453 0.956 RESID 92 (V): H 8.477 8.477 7.563 0.914 RESID 93 (N): N 124.962 124.962 118.842 6.120 RESID 93 (N): HA 5.363 5.363 5.456 -0.093 RESID 93 (N): C 173.000 173.000 174.015 -1.015 RESID 93 (N): CA 53.380 53.380 52.241 1.139 RESID 93 (N): CB 42.652 42.652 42.323 0.329 RESID 93 (N): H 8.104 8.104 8.301 -0.197 RESID 94 (F): N 125.723 125.723 120.721 5.002 RESID 94 (F): HA 5.369 5.369 4.998 0.371 RESID 94 (F): CA 53.724 53.724 56.266 -2.542 RESID 94 (F): CB 39.300 39.300 40.517 -1.217 RESID 94 (F): H 9.053 9.053 8.705 0.348 RESID 95 (P): HA 4.339 4.339 4.323 0.016 RESID 95 (P): CA 65.861 65.861 65.000 0.861 RESID 95 (P): CB 30.636 30.636 32.096 -1.460 RESID 96 (N): N 121.150 121.150 113.170 7.980 RESID 96 (N): HA 4.537 4.537 4.765 -0.228 RESID 96 (N): C 173.100 173.100 174.198 -1.098 RESID 96 (N): CA 54.211 54.211 52.941 1.270 RESID 96 (N): CB 39.730 39.730 39.279 0.451 RESID 96 (N): H 7.779 7.779 8.575 -0.796 RESID 97 (Y): N 118.785 118.785 117.822 0.963 RESID 97 (Y): HA 5.081 5.081 5.228 -0.147 RESID 97 (Y): C 173.100 173.100 173.569 -0.469 RESID 97 (Y): CA 59.513 59.513 56.921 2.592 RESID 97 (Y): CB 43.200 43.200 41.734 1.466 RESID 97 (Y): H 7.914 7.914 7.603 0.311 RESID 98 (H): N 129.852 129.852 121.111 8.741 RESID 98 (H): HA 5.271 5.271 5.456 -0.185 RESID 98 (H): C 171.800 171.800 172.200 -0.400 RESID 98 (H): CA 54.033 54.033 54.686 -0.653 RESID 98 (H): CB 32.630 32.630 33.525 -0.895 RESID 98 (H): H 7.844 7.844 7.798 0.046 RESID 99 (Q): N 128.968 128.968 120.777 8.191 RESID 99 (Q): HA 5.387 5.387 4.764 0.623 RESID 99 (Q): C 174.800 174.800 173.312 1.488 RESID 99 (Q): CA 54.544 54.544 54.497 0.047 RESID 99 (Q): CB 32.463 32.463 32.881 -0.418 RESID 99 (Q): H 7.985 7.985 7.510 0.475 RESID 100 (T): N 117.419 117.419 110.962 6.457 RESID 100 (T): HA 5.580 5.580 5.084 0.496 RESID 100 (T): C 174.200 174.200 173.291 0.909 RESID 100 (T): CA 59.808 59.808 61.279 -1.471 RESID 100 (T): CB 71.927 71.927 71.783 0.144 RESID 100 (T): H 8.740 8.740 8.835 -0.095 RESID 101 (S): N 119.338 119.338 118.809 0.529 RESID 101 (S): HA 5.451 5.451 5.029 0.421 RESID 101 (S): C 172.600 172.600 172.633 -0.033 RESID 101 (S): CA 57.920 57.920 58.061 -0.141 RESID 101 (S): CB 66.137 66.137 65.408 0.729 RESID 101 (S): H 8.624 8.624 8.518 0.106 RESID 102 (E): N 127.385 127.385 122.160 5.225 RESID 102 (E): HA 4.970 4.970 5.038 -0.068 RESID 102 (E): C 172.700 172.700 173.576 -0.876 RESID 102 (E): CA 55.405 55.405 55.221 0.184 RESID 102 (E): CB 34.797 34.797 33.096 1.701 RESID 102 (E): H 9.138 9.138 8.932 0.206 RESID 103 (I): N 127.226 127.226 123.083 4.143 RESID 103 (I): HA 4.974 4.974 4.879 0.095 RESID 103 (I): C 176.400 176.400 174.389 2.011 RESID 103 (I): CA 57.479 57.479 59.709 -2.230 RESID 103 (I): CB 35.168 35.168 39.109 -3.941 RESID 103 (I): H 8.398 8.398 8.767 -0.369 RESID 104 (V): N 132.916 132.916 129.467 3.449 RESID 104 (V): HA 4.201 4.201 4.422 -0.221 RESID 104 (V): C 177.200 177.200 175.523 1.677 RESID 104 (V): CA 61.414 61.414 60.693 0.721 RESID 104 (V): CB 33.442 33.442 32.825 0.617 RESID 104 (V): H 9.104 9.104 9.141 -0.037 RESID 105 (G): N 122.576 122.576 117.044 5.532 RESID 105 (G): C 174.200 174.200 175.070 -0.870 RESID 105 (G): CA 47.818 47.818 46.638 1.180 RESID 105 (G): H 9.235 9.235 8.858 0.377 RESID 106 (D): N 124.955 124.955 125.613 -0.658 RESID 106 (D): HA 4.606 4.606 4.855 -0.249 RESID 106 (D): C 174.000 174.000 176.051 -2.051 RESID 106 (D): CA 54.706 54.706 53.938 0.768 RESID 106 (D): CB 41.696 41.696 41.843 -0.147 RESID 106 (D): H 8.664 8.664 8.610 0.054 RESID 107 (K): N 119.046 119.046 121.170 -2.124 RESID 107 (K): HA 5.042 5.042 4.759 0.283 RESID 107 (K): C 174.200 174.200 174.666 -0.466 RESID 107 (K): CA 54.812 54.812 55.465 -0.653 RESID 107 (K): CB 35.448 35.448 35.392 0.056 RESID 107 (K): H 7.757 7.757 8.212 -0.455 RESID 108 (L): N 125.560 125.560 122.826 2.734 RESID 108 (L): HA 4.617 4.617 4.940 -0.323 RESID 108 (L): C 175.100 175.100 175.291 -0.191 RESID 108 (L): CA 54.612 54.612 53.347 1.265 RESID 108 (L): CB 42.900 42.900 42.455 0.445 RESID 108 (L): H 8.504 8.504 8.757 -0.253 RESID 109 (V): N 134.150 134.150 123.156 10.994 RESID 109 (V): HA 4.699 4.699 4.730 -0.031 RESID 109 (V): C 175.800 175.800 174.067 1.733 RESID 109 (V): CA 62.412 62.412 61.391 1.022 RESID 109 (V): CB 34.000 34.000 35.160 -1.160 RESID 109 (V): H 9.661 9.661 9.008 0.653 RESID 110 (E): N 132.115 132.115 127.653 4.462 RESID 110 (E): HA 5.563 5.563 5.145 0.418 RESID 110 (E): C 175.000 175.000 173.867 1.133 RESID 110 (E): CA 54.517 54.517 54.788 -0.271 RESID 110 (E): CB 34.417 34.417 34.330 0.088 RESID 110 (E): H 9.243 9.243 9.027 0.216 RESID 111 (V): N 128.353 128.353 126.437 1.916 RESID 111 (V): HA 4.678 4.678 5.089 -0.411 RESID 111 (V): C 175.500 175.500 173.456 2.044 RESID 111 (V): CA 62.180 62.180 59.944 2.236 RESID 111 (V): CB 34.272 34.272 35.179 -0.908 RESID 111 (V): H 8.723 8.723 8.977 -0.254 RESID 112 (S): N 128.718 128.718 124.825 3.893 RESID 112 (S): HA 5.382 5.382 4.997 0.385 RESID 112 (S): C 172.500 172.500 172.809 -0.309 RESID 112 (S): CA 58.381 58.381 57.501 0.881 RESID 112 (S): CB 66.624 66.624 67.065 -0.441 RESID 112 (S): H 9.137 9.137 9.440 -0.303 RESID 113 (T): N 122.067 122.067 119.452 2.615 RESID 113 (T): HA 5.643 5.643 5.291 0.352 RESID 113 (T): C 174.300 174.300 172.754 1.546 RESID 113 (T): CA 61.834 61.834 62.220 -0.386 RESID 113 (T): CB 72.460 72.460 70.612 1.848 RESID 113 (T): H 9.179 9.179 8.973 0.206 RESID 114 (I): N 130.719 130.719 124.378 6.341 RESID 114 (I): HA 4.560 4.560 4.968 -0.408 RESID 114 (I): C 176.400 176.400 177.016 -0.616 RESID 114 (I): CA 60.737 60.737 59.567 1.170 RESID 114 (I): CB 42.081 42.081 40.513 1.568 RESID 114 (I): H 8.711 8.711 9.255 -0.544 RESID 115 (G): N 118.119 118.119 117.826 0.293 RESID 115 (G): C 175.300 175.300 175.345 -0.045 RESID 115 (G): CA 47.792 47.792 45.894 1.898 RESID 115 (G): H 8.419 8.419 8.972 -0.553 RESID 116 (G): N 112.124 112.124 106.468 5.656 RESID 116 (G): C 175.200 175.200 174.292 0.908 RESID 116 (G): CA 45.360 45.360 45.327 0.034 RESID 116 (G): H 8.532 8.532 8.479 0.053 RESID 117 (V): N 127.447 127.447 120.812 6.635 RESID 117 (V): HA 4.217 4.217 4.547 -0.330 RESID 117 (V): C 173.900 173.900 174.873 -0.973 RESID 117 (V): CA 63.006 63.006 60.193 2.813 RESID 117 (V): CB 33.387 33.387 34.719 -1.332 RESID 117 (V): H 8.396 8.396 8.044 0.352 RESID 118 (T): N 126.688 126.688 124.626 2.062 RESID 118 (T): HA 5.305 5.305 5.260 0.045 RESID 118 (T): C 173.100 173.100 173.534 -0.434 RESID 118 (T): CA 61.985 61.985 61.595 0.390 RESID 118 (T): CB 70.845 70.845 70.207 0.638 RESID 118 (T): H 8.712 8.712 8.401 0.311 RESID 119 (Y): N 135.210 135.210 124.539 10.671 RESID 119 (Y): HA 4.983 4.983 4.966 0.017 RESID 119 (Y): C 172.900 172.900 173.123 -0.223 RESID 119 (Y): CA 55.429 55.429 56.016 -0.587 RESID 119 (Y): CB 42.139 42.139 42.063 0.076 RESID 119 (Y): H 9.615 9.615 9.091 0.524 RESID 120 (E): N 127.423 127.423 124.997 2.426 RESID 120 (E): HA 5.040 5.040 5.167 -0.127 RESID 120 (E): C 173.100 173.100 173.386 -0.286 RESID 120 (E): CA 53.327 53.327 54.785 -1.458 RESID 120 (E): CB 34.090 34.090 34.161 -0.071 RESID 120 (E): H 6.860 6.860 7.378 -0.518 RESID 121 (R): N 125.228 125.228 122.301 2.927 RESID 121 (R): HA 4.712 4.712 4.938 -0.226 RESID 121 (R): C 174.200 174.200 173.642 0.558 RESID 121 (R): CA 55.184 55.184 54.811 0.373 RESID 121 (R): CB 36.024 36.024 34.860 1.164 RESID 121 (R): H 8.895 8.895 8.789 0.106 RESID 122 (V): N 130.918 130.918 122.905 8.013 RESID 122 (V): HA 4.935 4.935 5.156 -0.221 RESID 122 (V): C 176.400 176.400 174.035 2.365 RESID 122 (V): CA 61.539 61.539 60.793 0.746 RESID 122 (V): CB 33.882 33.882 35.659 -1.777 RESID 122 (V): H 8.855 8.855 8.094 0.761 RESID 123 (S): N 126.358 126.358 118.216 8.142 RESID 123 (S): HA 5.330 5.330 5.273 0.057 RESID 123 (S): C 172.500 172.500 172.347 0.153 RESID 123 (S): CA 57.592 57.592 57.051 0.541 RESID 123 (S): CB 65.772 65.772 66.004 -0.232 RESID 123 (S): H 9.642 9.642 9.241 0.401 RESID 124 (K): N 128.123 128.123 123.509 4.614 RESID 124 (K): HA 4.718 4.718 4.882 -0.164 RESID 124 (K): C 175.200 175.200 175.402 -0.202 RESID 124 (K): CA 55.016 55.016 54.774 0.242 RESID 124 (K): CB 33.952 33.952 35.092 -1.139 RESID 124 (K): H 8.846 8.846 8.633 0.213 RESID 125 (R): N 127.454 127.454 124.681 2.773 RESID 125 (R): HA 4.122 4.122 5.189 -1.067 RESID 125 (R): C 176.500 176.500 175.650 0.850 RESID 125 (R): CA 58.097 58.097 55.413 2.684 RESID 125 (R): CB 31.178 31.178 32.318 -1.140 RESID 125 (R): H 9.107 9.107 8.918 0.189 RESID 126 (L): N 131.025 131.025 117.692 13.333 RESID 126 (L): HA 4.393 4.393 4.672 -0.279 RESID 126 (L): C 176.300 176.300 175.408 0.892 RESID 126 (L): CA 54.829 54.829 54.281 0.548 RESID 126 (L): CB 43.716 43.716 40.771 2.945 RESID 126 (L): H 9.229 9.229 8.690 0.539 N HA C CA CB H RESID 3 (T): -2.597 -0.402 -0.307 -0.811 0.822 -0.484 RESID 4 (G): 6.189 ----- -1.485 0.676 ----- 0.819 RESID 5 (K): 1.718 -0.135 0.038 0.913 1.316 0.196 RESID 6 (F): 1.835 0.219 -0.588 -0.802 0.165 1.006 RESID 7 (E): 4.863 0.420 -0.379 -0.425 2.544 0.305 RESID 8 (M): 4.315 -0.302 -1.409 4.348 0.503 -0.127 RESID 9 (E): 3.922 0.110 0.989 0.433 2.563 1.650 RESID 10 (S): 0.372 0.358 -1.297 -0.991 1.476 0.612 RESID 11 (E): -7.413 0.674 -0.420 -0.994 0.278 -0.079 RESID 12 (K): -3.661 -0.080 -1.387 1.615 3.795 0.512 RESID 13 (N): -3.554 0.336 -0.842 -0.194 -0.794 -0.394 RESID 14 (Y): 3.280 0.006 -1.256 2.096 2.454 -0.051 RESID 15 (D): 1.465 -0.591 -0.474 2.015 1.697 0.692 RESID 16 (E): -0.618 -0.224 0.054 0.801 0.586 1.186 RESID 17 (F): -1.694 -0.033 -0.886 0.414 2.255 -0.751 RESID 18 (M): 1.347 -0.062 -0.003 0.388 0.206 0.334 RESID 19 (K): -3.221 -0.291 0.929 0.237 0.150 -0.304 RESID 20 (L): 5.517 0.024 -0.931 0.039 0.101 -0.643 RESID 21 (L): 5.073 -0.137 -1.220 -0.228 0.513 0.394 RESID 22 (G): 1.592 ----- 0.655 1.155 ----- -0.024 RESID 23 (I): 1.907 -0.416 -0.816 -1.527 -2.167 -0.810 RESID 24 (S): -0.269 0.033 0.677 -2.152 1.000 -0.422 RESID 25 (S): 8.201 -0.504 2.258 4.246 -0.327 0.952 RESID 26 (D): -2.213 0.004 0.552 -0.289 -0.407 0.057 RESID 27 (V): 6.451 -0.168 -0.945 1.032 -0.061 -0.603 RESID 28 (I): 4.098 -0.404 1.598 0.939 0.833 0.668 RESID 29 (E): -1.394 0.441 0.256 -1.402 -0.365 -0.757 RESID 30 (K): 4.944 -0.254 0.057 1.605 1.113 0.517 RESID 31 (A): -1.119 0.122 -1.181 -2.407 0.727 -0.091 RESID 32 (R): 6.736 -0.178 -1.644 0.482 0.769 -1.194 RESID 33 (N): 2.928 -0.294 -3.104 -1.185 -0.863 1.435 RESID 34 (F): 4.894 -0.223 1.017 1.403 0.070 -0.315 RESID 35 (K): 14.101 0.228 -2.497 -1.266 1.597 0.188 RESID 36 (I): 9.226 0.141 -0.183 2.244 2.284 -0.805 RESID 37 (V): 15.915 0.443 -0.006 1.124 -0.742 0.006 RESID 38 (T): 14.446 0.119 0.369 1.318 -0.886 1.010 RESID 39 (E): 6.160 0.024 -1.367 -0.196 2.127 0.462 RESID 40 (V): 5.674 0.056 0.708 -0.350 1.000 0.450 RESID 41 (Q): 6.302 -0.239 -0.076 0.853 -1.190 -0.061 RESID 42 (Q): 5.344 -0.566 -0.963 -0.694 -1.987 0.030 RESID 43 (D): 3.322 -0.137 -0.511 -0.424 0.845 0.259 RESID 44 (G): 4.422 ----- -1.036 0.801 ----- 0.853 RESID 45 (Q): 2.969 0.230 -1.612 -2.221 0.277 0.456 RESID 46 (D): 3.270 0.365 -0.348 -1.270 0.119 0.383 RESID 47 (F): 0.379 0.211 3.166 0.557 0.341 0.104 RESID 48 (T): -0.452 -0.250 0.624 1.712 -1.614 0.405 RESID 49 (W): 6.435 -0.169 2.267 4.568 1.704 1.059 RESID 50 (S): 11.787 1.152 -1.647 -0.177 0.438 0.487 RESID 51 (Q): -0.550 0.099 -0.409 2.471 -4.134 -0.175 RESID 52 (H): 5.989 -0.224 -0.350 -0.121 -3.501 0.604 RESID 53 (Y): 2.785 0.201 -0.693 -0.042 0.007 0.585 RESID 54 (S): 2.274 0.081 -1.619 0.363 0.591 -0.344 RESID 55 (G): 6.496 ----- 0.838 1.248 ----- 0.743 RESID 56 (G): 1.030 ----- 0.764 1.842 ----- 0.319 RESID 57 (H): -0.827 0.048 -0.672 0.776 -1.292 -0.765 RESID 58 (T): -0.855 0.758 -0.232 0.470 2.829 0.380 RESID 59 (M): 6.046 0.104 -0.542 0.721 0.700 0.257 RESID 60 (T): 8.275 -0.296 -1.176 2.836 -0.385 0.287 RESID 61 (N): 9.059 0.253 -1.110 0.103 4.059 0.027 RESID 62 (K): 2.373 0.198 -0.461 -0.294 2.572 0.590 RESID 63 (F): -3.927 -0.137 -1.091 0.678 -0.854 -0.433 RESID 64 (T): 3.778 0.857 1.484 -0.253 2.796 -0.510 RESID 65 (V): 2.361 0.398 0.387 0.179 0.203 0.575 RESID 66 (G): -2.284 ----- -0.287 0.038 ----- 0.231 RESID 67 (K): 3.206 0.040 0.248 -0.514 0.814 0.159 RESID 68 (E): 8.152 -0.577 0.625 3.686 -1.533 0.395 RESID 69 (S): 9.386 0.737 -2.246 -1.898 5.038 -0.093 RESID 70 (N): 9.084 0.068 -0.437 0.162 -1.171 0.363 RESID 71 (I): 9.434 0.088 -0.274 -2.875 -0.841 2.062 RESID 72 (Q): 2.864 0.420 1.557 1.018 -0.760 0.887 RESID 73 (T): 3.319 -0.023 0.781 0.034 -0.651 0.214 RESID 74 (M): 5.904 -0.199 0.117 2.355 1.988 0.067 RESID 75 (G): 5.082 ----- -0.275 0.568 ----- 0.488 RESID 76 (G): 2.569 ----- 0.620 0.754 ----- 0.337 RESID 77 (K): 2.881 -0.031 -0.581 0.808 -0.478 -0.362 RESID 78 (T): -2.556 1.064 -0.775 -2.118 1.708 -0.060 RESID 79 (F): 3.698 -0.143 -1.808 0.015 -1.967 0.840 RESID 80 (K): -0.515 0.160 1.059 -0.388 1.698 -0.348 RESID 81 (A): -0.641 0.203 0.872 -0.139 3.522 0.622 RESID 82 (T): 5.268 -0.078 -1.765 -0.070 -0.009 0.539 RESID 83 (V): 5.460 -0.716 -0.182 0.597 0.717 1.254 RESID 84 (Q): 2.744 0.118 0.320 0.364 -0.559 -0.685 RESID 85 (M): -1.106 0.214 -0.711 -0.526 1.528 0.059 RESID 86 (E): 7.192 0.069 0.508 -1.131 1.259 0.251 RESID 87 (G): 6.890 ----- 0.305 3.033 ----- 0.139 RESID 88 (G): 6.715 ----- -0.348 0.617 ----- 0.283 RESID 89 (K): 4.066 -0.247 0.672 0.514 -0.502 0.102 RESID 90 (L): 0.403 -0.489 0.836 -0.157 -0.531 0.674 RESID 91 (V): 1.410 -0.058 1.525 1.887 0.047 -0.105 RESID 92 (V): 6.359 -0.225 -1.335 0.351 0.956 0.914 RESID 93 (N): 6.120 -0.093 -1.015 1.139 0.329 -0.197 RESID 94 (F): 5.002 0.371 ----- -2.542 -1.217 0.348 RESID 95 (P): ----- 0.016 ----- 0.861 -1.460 ----- RESID 96 (N): 7.980 -0.228 -1.098 1.270 0.451 -0.796 RESID 97 (Y): 0.963 -0.147 -0.469 2.592 1.466 0.311 RESID 98 (H): 8.741 -0.185 -0.400 -0.653 -0.895 0.046 RESID 99 (Q): 8.191 0.623 1.488 0.047 -0.418 0.475 RESID 100 (T): 6.457 0.496 0.909 -1.471 0.144 -0.095 RESID 101 (S): 0.529 0.421 -0.033 -0.141 0.729 0.106 RESID 102 (E): 5.225 -0.068 -0.876 0.184 1.701 0.206 RESID 103 (I): 4.143 0.095 2.011 -2.230 -3.941 -0.369 RESID 104 (V): 3.449 -0.221 1.677 0.721 0.617 -0.037 RESID 105 (G): 5.532 ----- -0.870 1.180 ----- 0.377 RESID 106 (D): -0.658 -0.249 -2.051 0.768 -0.147 0.054 RESID 107 (K): -2.124 0.283 -0.466 -0.653 0.056 -0.455 RESID 108 (L): 2.734 -0.323 -0.191 1.265 0.445 -0.253 RESID 109 (V): 10.994 -0.031 1.733 1.022 -1.160 0.653 RESID 110 (E): 4.462 0.418 1.133 -0.271 0.088 0.216 RESID 111 (V): 1.916 -0.411 2.044 2.236 -0.908 -0.254 RESID 112 (S): 3.893 0.385 -0.309 0.881 -0.441 -0.303 RESID 113 (T): 2.615 0.352 1.546 -0.386 1.848 0.206 RESID 114 (I): 6.341 -0.408 -0.616 1.170 1.568 -0.544 RESID 115 (G): 0.293 ----- -0.045 1.898 ----- -0.553 RESID 116 (G): 5.656 ----- 0.908 0.034 ----- 0.053 RESID 117 (V): 6.635 -0.330 -0.973 2.813 -1.332 0.352 RESID 118 (T): 2.062 0.045 -0.434 0.390 0.638 0.311 RESID 119 (Y): 10.671 0.017 -0.223 -0.587 0.076 0.524 RESID 120 (E): 2.426 -0.127 -0.286 -1.458 -0.071 -0.518 RESID 121 (R): 2.927 -0.226 0.558 0.373 1.164 0.106 RESID 122 (V): 8.013 -0.221 2.365 0.746 -1.777 0.761 RESID 123 (S): 8.142 0.057 0.153 0.541 -0.232 0.401 RESID 124 (K): 4.614 -0.164 -0.202 0.242 -1.139 0.213 RESID 125 (R): 2.773 -1.067 0.850 2.684 -1.140 0.189 RESID 126 (L): 13.333 -0.279 0.892 0.548 2.945 0.539 DATA CS_STAT_INFO N RMS: 5.569 ppm Count: 124 Average Difference: -3.812 +/- 4.076 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 138 Average Difference: -0.040 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 123 Average Difference: 0.119 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 125 Average Difference: -0.427 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.570 ppm Count: 112 Average Difference: -0.348 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 124 Average Difference: -0.190 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 119.614 1.490 RESID 2 (F): HA 4.290 4.290 4.869 -0.579 RESID 2 (F): C 173.700 173.700 175.501 -1.801 RESID 2 (F): CA 60.231 60.231 57.021 3.210 RESID 2 (F): CB 41.500 41.500 40.297 1.203 RESID 2 (F): H 9.313 9.313 9.178 0.135 RESID 3 (T): N 112.612 112.612 117.699 -5.087 RESID 3 (T): HA 3.978 3.978 4.361 -0.383 RESID 3 (T): C 175.000 175.000 174.997 0.003 RESID 3 (T): CA 63.715 63.715 63.920 -0.205 RESID 3 (T): CB 70.053 70.053 69.296 0.757 RESID 3 (T): H 7.116 7.116 7.732 -0.616 RESID 4 (G): N 118.625 118.625 112.447 6.178 RESID 4 (G): C 169.800 169.800 170.604 -0.804 RESID 4 (G): CA 45.460 45.460 44.886 0.574 RESID 4 (G): H 8.988 8.988 8.133 0.855 RESID 5 (K): N 122.048 122.048 120.274 1.774 RESID 5 (K): HA 5.150 5.150 4.739 0.410 RESID 5 (K): C 174.400 174.400 173.819 0.581 RESID 5 (K): CA 55.042 55.042 54.854 0.188 RESID 5 (K): CB 35.700 35.700 34.869 0.831 RESID 5 (K): H 7.791 7.791 7.414 0.377 RESID 6 (F): N 125.358 125.358 123.217 2.141 RESID 6 (F): HA 5.521 5.521 5.617 -0.096 RESID 6 (F): C 173.900 173.900 174.254 -0.354 RESID 6 (F): CA 55.674 55.674 55.762 -0.088 RESID 6 (F): CB 43.260 43.260 43.704 -0.444 RESID 6 (F): H 9.638 9.638 9.221 0.417 RESID 7 (E): N 126.103 126.103 122.296 3.807 RESID 7 (E): HA 5.150 5.150 4.814 0.336 RESID 7 (E): C 175.300 175.300 174.482 0.818 RESID 7 (E): CA 54.803 54.803 55.351 -0.548 RESID 7 (E): CB 35.300 35.300 33.624 1.676 RESID 7 (E): H 9.441 9.441 9.307 0.134 RESID 8 (M): N 131.059 131.059 128.021 3.038 RESID 8 (M): HA 4.380 4.380 4.941 -0.561 RESID 8 (M): C 173.700 173.700 175.226 -1.526 RESID 8 (M): CA 59.854 59.854 55.956 3.898 RESID 8 (M): CB 35.324 35.324 34.453 0.871 RESID 8 (M): H 8.162 8.162 8.226 -0.064 RESID 9 (E): N 129.267 129.267 125.847 3.420 RESID 9 (E): HA 4.641 4.641 4.617 0.024 RESID 9 (E): C 175.500 175.500 174.242 1.258 RESID 9 (E): CA 56.800 56.800 56.130 0.670 RESID 9 (E): CB 33.660 33.660 31.508 2.152 RESID 9 (E): H 10.218 10.218 8.741 1.477 RESID 10 (S): N 116.706 116.706 119.272 -2.566 RESID 10 (S): HA 4.811 4.811 4.705 0.106 RESID 10 (S): C 171.100 171.100 172.536 -1.436 RESID 10 (S): CA 57.702 57.702 58.316 -0.614 RESID 10 (S): CB 65.777 65.777 66.196 -0.419 RESID 10 (S): H 8.473 8.473 7.977 0.496 RESID 11 (E): N 118.423 118.423 120.450 -2.027 RESID 11 (E): HA 5.392 5.392 4.316 1.076 RESID 11 (E): C 174.800 174.800 174.655 0.145 RESID 11 (E): CA 54.711 54.711 57.112 -2.401 RESID 11 (E): CB 31.779 31.779 30.422 1.357 RESID 11 (E): H 8.423 8.423 8.932 -0.509 RESID 12 (K): N 121.837 121.837 121.178 0.659 RESID 12 (K): HA 4.617 4.617 4.483 0.134 RESID 12 (K): C 174.400 174.400 175.991 -1.591 RESID 12 (K): CA 56.185 56.185 54.913 1.272 RESID 12 (K): CB 37.424 37.424 32.479 4.945 RESID 12 (K): H 8.247 8.247 7.349 0.898 RESID 13 (N): N 119.574 119.574 122.268 -2.694 RESID 13 (N): HA 4.691 4.691 4.327 0.364 RESID 13 (N): C 174.900 174.900 175.245 -0.345 RESID 13 (N): CA 54.180 54.180 54.316 -0.136 RESID 13 (N): CB 36.800 36.800 37.766 -0.966 RESID 13 (N): H 8.813 8.813 9.177 -0.364 RESID 14 (Y): N 120.449 120.449 117.460 2.989 RESID 14 (Y): HA 4.270 4.270 4.559 -0.289 RESID 14 (Y): C 175.900 175.900 177.155 -1.255 RESID 14 (Y): CA 63.201 63.201 60.929 2.272 RESID 14 (Y): CB 40.046 40.046 37.156 2.890 RESID 14 (Y): H 8.519 8.519 8.631 -0.112 RESID 15 (D): N 119.792 119.792 117.796 1.996 RESID 15 (D): HA 3.800 3.800 4.092 -0.292 RESID 15 (D): C 178.400 178.400 178.453 -0.053 RESID 15 (D): CA 59.536 59.536 57.304 2.232 RESID 15 (D): CB 41.300 41.300 40.019 1.281 RESID 15 (D): H 8.552 8.552 7.634 0.918 RESID 16 (E): N 119.131 119.131 119.879 -0.748 RESID 16 (E): HA 3.938 3.938 4.014 -0.076 RESID 16 (E): C 178.800 178.800 178.818 -0.018 RESID 16 (E): CA 59.153 59.153 58.988 0.165 RESID 16 (E): CB 30.009 30.009 29.400 0.609 RESID 16 (E): H 8.830 8.830 8.212 0.618 RESID 17 (F): N 120.758 120.758 121.017 -0.259 RESID 17 (F): HA 4.083 4.083 4.238 -0.155 RESID 17 (F): C 176.500 176.500 177.207 -0.707 RESID 17 (F): CA 62.140 62.140 61.679 0.461 RESID 17 (F): CB 41.595 41.595 39.398 2.197 RESID 17 (F): H 7.815 7.815 8.558 -0.743 RESID 18 (M): N 117.491 117.491 116.636 0.855 RESID 18 (M): HA 3.966 3.966 4.092 -0.126 RESID 18 (M): C 178.500 178.500 177.818 0.682 RESID 18 (M): CA 56.848 56.848 56.822 0.026 RESID 18 (M): CB 31.757 31.757 31.960 -0.203 RESID 18 (M): H 8.412 8.412 8.803 -0.391 RESID 19 (K): N 118.604 118.604 121.122 -2.518 RESID 19 (K): HA 3.940 3.940 4.443 -0.503 RESID 19 (K): C 180.300 180.300 179.687 0.613 RESID 19 (K): CA 59.579 59.579 58.375 1.204 RESID 19 (K): CB 32.527 32.527 32.044 0.483 RESID 19 (K): H 7.085 7.085 7.533 -0.448 RESID 20 (L): N 124.606 124.606 119.128 5.478 RESID 20 (L): HA 3.978 3.978 3.998 -0.020 RESID 20 (L): C 178.000 178.000 178.516 -0.516 RESID 20 (L): CA 57.330 57.330 56.596 0.734 RESID 20 (L): CB 41.995 41.995 41.764 0.231 RESID 20 (L): H 7.252 7.252 7.606 -0.354 RESID 21 (L): N 121.068 121.068 117.180 3.888 RESID 21 (L): HA 3.745 3.745 3.803 -0.058 RESID 21 (L): C 175.900 175.900 177.172 -1.272 RESID 21 (L): CA 55.370 55.370 56.916 -1.546 RESID 21 (L): CB 43.021 43.021 42.520 0.500 RESID 21 (L): H 7.720 7.720 7.979 -0.259 RESID 22 (G): N 106.136 106.136 102.830 3.306 RESID 22 (G): C 174.600 174.600 174.244 0.356 RESID 22 (G): CA 45.354 45.354 44.207 1.147 RESID 22 (G): H 7.390 7.390 7.392 -0.002 RESID 23 (I): N 123.300 123.300 120.547 2.753 RESID 23 (I): HA 3.875 3.875 4.271 -0.396 RESID 23 (I): C 175.400 175.400 176.083 -0.683 RESID 23 (I): CA 58.887 58.887 60.314 -1.427 RESID 23 (I): CB 35.736 35.736 38.653 -2.917 RESID 23 (I): H 7.332 7.332 7.565 -0.233 RESID 24 (S): N 125.085 125.085 124.466 0.619 RESID 24 (S): HA 4.266 4.266 4.334 -0.068 RESID 24 (S): C 175.700 175.700 174.690 1.010 RESID 24 (S): CA 59.034 59.034 60.991 -1.957 RESID 24 (S): CB 64.309 64.309 63.665 0.644 RESID 24 (S): H 8.557 8.557 9.134 -0.577 RESID 25 (S): N 121.150 121.150 112.073 9.077 RESID 25 (S): HA 3.957 3.957 4.527 -0.570 RESID 25 (S): C 176.200 176.200 173.690 2.510 RESID 25 (S): CA 62.438 62.438 58.699 3.739 RESID 25 (S): CB 62.732 62.732 63.501 -0.769 RESID 25 (S): H 8.981 8.981 8.089 0.892 RESID 26 (D): N 121.524 121.524 122.412 -0.888 RESID 26 (D): HA 4.362 4.362 4.366 -0.004 RESID 26 (D): C 178.500 178.500 177.536 0.964 RESID 26 (D): CA 56.867 56.867 57.719 -0.852 RESID 26 (D): CB 40.125 40.125 40.634 -0.509 RESID 26 (D): H 8.651 8.651 8.618 0.033 RESID 27 (V): N 125.741 125.741 118.305 7.436 RESID 27 (V): HA 3.446 3.446 3.241 0.205 RESID 27 (V): C 176.800 176.800 177.198 -0.398 RESID 27 (V): CA 66.436 66.436 65.233 1.203 RESID 27 (V): CB 31.103 31.103 32.046 -0.943 RESID 27 (V): H 7.336 7.336 7.795 -0.459 RESID 28 (I): N 123.631 123.631 120.145 3.486 RESID 28 (I): HA 3.445 3.445 3.636 -0.191 RESID 28 (I): C 179.600 179.600 177.568 2.032 RESID 28 (I): CA 65.934 65.934 64.523 1.411 RESID 28 (I): CB 37.981 37.981 36.956 1.025 RESID 28 (I): H 8.363 8.363 7.785 0.578 RESID 29 (E): N 118.657 118.657 119.223 -0.566 RESID 29 (E): HA 4.360 4.360 4.035 0.325 RESID 29 (E): C 178.900 178.900 178.726 0.174 RESID 29 (E): CA 58.567 58.567 59.480 -0.913 RESID 29 (E): CB 29.141 29.141 29.204 -0.063 RESID 29 (E): H 7.528 7.528 8.662 -1.134 RESID 30 (K): N 123.425 123.425 119.549 3.876 RESID 30 (K): HA 4.092 4.092 3.461 0.631 RESID 30 (K): C 178.900 178.900 177.984 0.916 RESID 30 (K): CA 59.635 59.635 57.845 1.790 RESID 30 (K): CB 33.338 33.338 31.625 1.713 RESID 30 (K): H 7.829 7.829 6.994 0.835 RESID 31 (A): N 121.488 121.488 121.569 -0.081 RESID 31 (A): HA 4.332 4.332 3.923 0.409 RESID 31 (A): C 178.500 178.500 179.759 -1.259 RESID 31 (A): CA 52.830 52.830 54.924 -2.094 RESID 31 (A): CB 19.178 19.178 18.263 0.915 RESID 31 (A): H 8.515 8.515 8.050 0.465 RESID 32 (R): N 124.006 124.006 116.101 7.905 RESID 32 (R): HA 3.586 3.586 3.703 -0.117 RESID 32 (R): C 177.200 177.200 176.711 0.489 RESID 32 (R): CA 59.300 59.300 58.657 0.643 RESID 32 (R): CB 30.580 30.580 29.936 0.644 RESID 32 (R): H 7.233 7.233 8.215 -0.982 RESID 33 (N): N 120.925 120.925 116.887 4.038 RESID 33 (N): HA 4.362 4.362 4.584 -0.222 RESID 33 (N): C 173.900 173.900 176.204 -2.304 RESID 33 (N): CA 54.461 54.461 55.194 -0.733 RESID 33 (N): CB 38.220 38.220 39.400 -1.180 RESID 33 (N): H 9.102 9.102 7.579 1.523 RESID 34 (F): N 124.992 124.992 114.019 10.973 RESID 34 (F): HA 4.315 4.315 4.784 -0.469 RESID 34 (F): C 175.800 175.800 174.630 1.170 RESID 34 (F): CA 59.642 59.642 56.776 2.866 RESID 34 (F): CB 40.256 40.256 40.094 0.162 RESID 34 (F): H 7.956 7.956 7.524 0.432 RESID 35 (K): N 131.675 131.675 117.425 14.250 RESID 35 (K): HA 4.242 4.242 4.019 0.223 RESID 35 (K): C 172.900 172.900 175.131 -2.231 RESID 35 (K): CA 55.485 55.485 57.091 -1.606 RESID 35 (K): CB 31.131 31.131 32.170 -1.039 RESID 35 (K): H 7.962 7.962 7.571 0.391 RESID 36 (I): N 129.290 129.290 119.432 9.858 RESID 36 (I): HA 4.332 4.332 4.780 -0.448 RESID 36 (I): C 176.800 176.800 175.916 0.884 RESID 36 (I): CA 63.928 63.928 60.182 3.746 RESID 36 (I): CB 39.640 39.640 39.976 -0.336 RESID 36 (I): H 7.790 7.790 8.460 -0.670 RESID 37 (V): N 134.011 134.011 120.645 13.366 RESID 37 (V): HA 5.391 5.391 4.947 0.444 RESID 37 (V): C 175.300 175.300 174.328 0.972 RESID 37 (V): CA 60.902 60.902 60.349 0.553 RESID 37 (V): CB 34.272 34.272 35.053 -0.781 RESID 37 (V): H 8.490 8.490 8.869 -0.379 RESID 38 (T): N 129.769 129.769 121.996 7.773 RESID 38 (T): HA 5.124 5.124 4.932 0.192 RESID 38 (T): C 173.200 173.200 173.261 -0.061 RESID 38 (T): CA 62.291 62.291 61.734 0.557 RESID 38 (T): CB 70.294 70.294 71.776 -1.482 RESID 38 (T): H 9.522 9.522 9.085 0.437 RESID 39 (E): N 131.503 131.503 125.881 5.622 RESID 39 (E): HA 5.230 5.230 5.413 -0.183 RESID 39 (E): C 174.100 174.100 175.112 -1.012 RESID 39 (E): CA 54.816 54.816 54.711 0.105 RESID 39 (E): CB 33.580 33.580 32.748 0.832 RESID 39 (E): H 9.452 9.452 9.139 0.313 RESID 40 (V): N 129.937 129.937 120.094 9.843 RESID 40 (V): HA 4.870 4.870 5.106 -0.236 RESID 40 (V): C 175.900 175.900 174.304 1.596 RESID 40 (V): CA 60.664 60.664 60.301 0.363 RESID 40 (V): CB 35.063 35.063 36.283 -1.220 RESID 40 (V): H 9.449 9.449 8.538 0.911 RESID 41 (Q): N 129.830 129.830 121.112 8.718 RESID 41 (Q): HA 4.532 4.532 4.953 -0.421 RESID 41 (Q): C 173.100 173.100 173.634 -0.534 RESID 41 (Q): CA 55.706 55.706 54.157 1.549 RESID 41 (Q): CB 31.400 31.400 33.815 -2.414 RESID 41 (Q): H 9.051 9.051 8.931 0.120 RESID 42 (Q): N 131.520 131.520 123.149 8.371 RESID 42 (Q): HA 4.313 4.313 5.087 -0.774 RESID 42 (Q): C 173.700 173.700 174.144 -0.444 RESID 42 (Q): CA 53.975 53.975 55.388 -1.413 RESID 42 (Q): CB 30.050 30.050 32.908 -2.858 RESID 42 (Q): H 8.334 8.334 8.399 -0.065 RESID 43 (D): N 131.600 131.600 128.298 3.302 RESID 43 (D): HA 4.771 4.771 4.906 -0.135 RESID 43 (D): C 175.700 175.700 176.477 -0.777 RESID 43 (D): CA 52.764 52.764 54.041 -1.277 RESID 43 (D): CB 41.940 41.940 41.411 0.529 RESID 43 (D): H 8.860 8.860 8.669 0.191 RESID 44 (G): N 117.374 117.374 113.921 3.453 RESID 44 (G): C 174.100 174.100 174.770 -0.670 RESID 44 (G): CA 47.653 47.653 46.708 0.945 RESID 44 (G): H 8.845 8.845 8.352 0.493 RESID 45 (Q): N 128.230 128.230 124.154 4.076 RESID 45 (Q): HA 4.496 4.496 4.391 0.105 RESID 45 (Q): C 174.400 174.400 174.936 -0.536 RESID 45 (Q): CA 55.735 55.735 56.517 -0.782 RESID 45 (Q): CB 29.921 29.921 29.968 -0.047 RESID 45 (Q): H 8.973 8.973 8.208 0.765 RESID 46 (D): N 122.800 122.800 120.855 1.945 RESID 46 (D): HA 5.132 5.132 4.878 0.254 RESID 46 (D): C 174.800 174.800 174.357 0.443 RESID 46 (D): CA 54.400 54.400 54.176 0.224 RESID 46 (D): CB 41.648 41.648 41.877 -0.229 RESID 46 (D): H 8.025 8.025 7.859 0.166 RESID 47 (F): N 124.596 124.596 126.278 -1.682 RESID 47 (F): HA 5.054 5.054 5.276 -0.222 RESID 47 (F): C 176.500 176.500 173.320 3.180 RESID 47 (F): CA 57.222 57.222 56.033 1.189 RESID 47 (F): CB 43.761 43.761 43.274 0.487 RESID 47 (F): H 9.285 9.285 8.616 0.669 RESID 48 (T): N 120.954 120.954 121.906 -0.952 RESID 48 (T): HA 4.843 4.843 4.931 -0.088 RESID 48 (T): C 172.800 172.800 171.949 0.851 RESID 48 (T): CA 63.213 63.213 61.413 1.800 RESID 48 (T): CB 69.966 69.966 71.472 -1.506 RESID 48 (T): H 8.777 8.777 8.535 0.242 RESID 49 (W): N 134.260 134.260 129.659 4.601 RESID 49 (W): HA 5.077 5.077 5.216 -0.139 RESID 49 (W): C 175.900 175.900 173.484 2.416 RESID 49 (W): CA 57.930 57.930 54.762 3.168 RESID 49 (W): CB 32.726 32.726 32.583 0.143 RESID 49 (W): H 9.841 9.841 9.323 0.518 RESID 50 (S): N 130.865 130.865 124.267 6.598 RESID 50 (S): HA 6.292 6.292 5.335 0.957 RESID 50 (S): C 172.300 172.300 173.092 -0.792 RESID 50 (S): CA 57.437 57.437 57.417 0.020 RESID 50 (S): CB 65.922 65.922 65.591 0.331 RESID 50 (S): H 9.602 9.602 9.093 0.509 RESID 51 (Q): N 124.467 124.467 124.764 -0.297 RESID 51 (Q): HA 5.247 5.247 4.651 0.596 RESID 51 (Q): C 174.700 174.700 174.488 0.212 RESID 51 (Q): CA 57.100 57.100 53.962 3.138 RESID 51 (Q): CB 28.600 28.600 32.233 -3.633 RESID 51 (Q): H 9.078 9.078 9.050 0.028 RESID 52 (H): N 125.488 125.488 118.310 7.178 RESID 52 (H): HA 5.565 5.565 5.447 0.118 RESID 52 (H): C 174.300 174.300 175.190 -0.890 RESID 52 (H): CA 54.540 54.540 54.488 0.052 RESID 52 (H): CB 29.703 29.703 32.906 -3.203 RESID 52 (H): H 9.684 9.684 9.252 0.432 RESID 53 (Y): N 123.991 123.991 123.222 0.769 RESID 53 (Y): HA 5.322 5.322 4.801 0.521 RESID 53 (Y): C 174.200 174.200 176.393 -2.193 RESID 53 (Y): CA 55.560 55.560 57.553 -1.993 RESID 53 (Y): CB 40.468 40.468 36.361 4.107 RESID 53 (Y): H 8.636 8.636 7.938 0.698 RESID 54 (S): N 120.406 120.406 122.471 -2.065 RESID 54 (S): HA 2.571 2.571 4.151 -1.580 RESID 54 (S): C 173.700 173.700 174.819 -1.119 RESID 54 (S): CA 60.977 60.977 59.989 0.988 RESID 54 (S): CB 63.148 63.148 61.868 1.280 RESID 54 (S): H 8.333 8.333 8.603 -0.270 RESID 55 (G): N 112.039 112.039 107.142 4.897 RESID 55 (G): C 175.200 175.200 175.099 0.101 RESID 55 (G): CA 45.907 45.907 44.502 1.405 RESID 55 (G): H 8.451 8.451 8.406 0.045 RESID 56 (G): N 109.789 109.789 109.461 0.328 RESID 56 (G): C 174.500 174.500 174.579 -0.079 RESID 56 (G): CA 46.420 46.420 45.905 0.515 RESID 56 (G): H 8.021 8.021 7.675 0.346 RESID 57 (H): N 118.585 118.585 118.310 0.275 RESID 57 (H): HA 4.485 4.485 4.648 -0.163 RESID 57 (H): C 173.700 173.700 172.809 0.891 RESID 57 (H): CA 56.141 56.141 54.627 1.514 RESID 57 (H): CB 29.904 29.904 32.039 -2.135 RESID 57 (H): H 6.274 6.274 7.767 -1.493 RESID 58 (T): N 120.326 120.326 120.509 -0.183 RESID 58 (T): HA 5.489 5.489 5.002 0.487 RESID 58 (T): C 173.500 173.500 173.444 0.056 RESID 58 (T): CA 61.950 61.950 61.358 0.592 RESID 58 (T): CB 72.461 72.461 70.056 2.405 RESID 58 (T): H 8.588 8.588 8.151 0.437 RESID 59 (M): N 129.782 129.782 125.045 4.737 RESID 59 (M): HA 5.008 5.008 4.748 0.260 RESID 59 (M): C 173.900 173.900 174.731 -0.831 RESID 59 (M): CA 55.106 55.106 54.298 0.808 RESID 59 (M): CB 36.583 36.583 35.842 0.742 RESID 59 (M): H 9.136 9.136 8.965 0.171 RESID 60 (T): N 123.344 123.344 116.055 7.289 RESID 60 (T): HA 5.103 5.103 5.258 -0.155 RESID 60 (T): C 172.600 172.600 173.586 -0.986 RESID 60 (T): CA 62.397 62.397 60.210 2.187 RESID 60 (T): CB 71.632 71.632 70.731 0.901 RESID 60 (T): H 8.751 8.751 8.461 0.290 RESID 61 (N): N 127.403 127.403 125.250 2.153 RESID 61 (N): HA 5.181 5.181 5.031 0.150 RESID 61 (N): C 172.400 172.400 173.625 -1.225 RESID 61 (N): CA 53.013 53.013 53.322 -0.309 RESID 61 (N): CB 45.679 45.679 42.048 3.631 RESID 61 (N): H 8.913 8.913 9.411 -0.498 RESID 62 (K): N 123.956 123.956 124.464 -0.508 RESID 62 (K): HA 5.488 5.488 5.212 0.276 RESID 62 (K): C 174.800 174.800 175.218 -0.418 RESID 62 (K): CA 55.258 55.258 55.725 -0.467 RESID 62 (K): CB 36.290 36.290 33.965 2.325 RESID 62 (K): H 9.274 9.274 8.893 0.381 RESID 63 (F): N 117.353 117.353 121.658 -4.305 RESID 63 (F): HA 4.956 4.956 4.994 -0.038 RESID 63 (F): C 172.500 172.500 173.121 -0.621 RESID 63 (F): CA 56.417 56.417 56.436 -0.019 RESID 63 (F): CB 41.298 41.298 41.286 0.012 RESID 63 (F): H 8.315 8.315 8.666 -0.351 RESID 64 (T): N 120.981 120.981 117.102 3.879 RESID 64 (T): HA 5.497 5.497 4.639 0.858 RESID 64 (T): C 175.500 175.500 174.210 1.290 RESID 64 (T): CA 61.318 61.318 61.675 -0.357 RESID 64 (T): CB 72.186 72.186 69.535 2.651 RESID 64 (T): H 8.034 8.034 8.470 -0.436 RESID 65 (V): N 130.369 130.369 126.914 3.455 RESID 65 (V): HA 3.998 3.998 3.812 0.186 RESID 65 (V): C 176.800 176.800 176.903 -0.103 RESID 65 (V): CA 64.724 64.724 63.776 0.948 RESID 65 (V): CB 32.150 32.150 32.208 -0.058 RESID 65 (V): H 9.239 9.239 8.556 0.683 RESID 66 (G): N 113.765 113.765 116.348 -2.583 RESID 66 (G): C 173.200 173.200 173.519 -0.319 RESID 66 (G): CA 45.457 45.457 45.290 0.167 RESID 66 (G): H 9.180 9.180 8.899 0.281 RESID 67 (K): N 122.870 122.870 120.095 2.775 RESID 67 (K): HA 4.714 4.714 4.655 0.059 RESID 67 (K): C 174.600 174.600 174.735 -0.135 RESID 67 (K): CA 54.445 54.445 54.989 -0.544 RESID 67 (K): CB 36.184 36.184 34.808 1.376 RESID 67 (K): H 7.909 7.909 7.777 0.132 RESID 68 (E): N 129.229 129.229 122.306 6.923 RESID 68 (E): HA 4.243 4.243 4.746 -0.503 RESID 68 (E): C 176.600 176.600 175.968 0.632 RESID 68 (E): CA 58.298 58.298 55.204 3.094 RESID 68 (E): CB 30.363 30.363 31.194 -0.831 RESID 68 (E): H 8.809 8.809 8.386 0.423 RESID 69 (S): N 125.649 125.649 115.015 10.634 RESID 69 (S): HA 5.017 5.017 4.168 0.850 RESID 69 (S): C 171.300 171.300 173.058 -1.758 RESID 69 (S): CA 58.046 58.046 59.075 -1.029 RESID 69 (S): CB 67.030 67.030 62.758 4.272 RESID 69 (S): H 9.112 9.112 8.806 0.306 RESID 70 (N): N 124.967 124.967 116.769 8.198 RESID 70 (N): HA 4.917 4.917 4.867 0.050 RESID 70 (N): C 173.400 173.400 174.461 -1.061 RESID 70 (N): CA 53.750 53.750 53.126 0.624 RESID 70 (N): CB 39.351 39.351 39.702 -0.351 RESID 70 (N): H 8.750 8.750 8.437 0.313 RESID 71 (I): N 129.158 129.158 122.642 6.516 RESID 71 (I): HA 4.069 4.069 4.042 0.027 RESID 71 (I): C 173.200 173.200 174.712 -1.512 RESID 71 (I): CA 57.377 57.377 61.399 -4.022 RESID 71 (I): CB 37.346 37.346 37.926 -0.580 RESID 71 (I): H 9.007 9.007 7.617 1.390 RESID 72 (Q): N 126.221 126.221 125.610 0.611 RESID 72 (Q): HA 5.565 5.565 5.195 0.370 RESID 72 (Q): C 176.400 176.400 175.691 0.709 RESID 72 (Q): CA 54.526 54.526 54.189 0.337 RESID 72 (Q): CB 32.467 32.467 33.352 -0.886 RESID 72 (Q): H 8.980 8.980 8.612 0.368 RESID 73 (T): N 113.830 113.830 112.224 1.606 RESID 73 (T): HA 4.500 4.500 4.580 -0.080 RESID 73 (T): C 176.900 176.900 175.600 1.300 RESID 73 (T): CA 60.560 60.560 60.087 0.473 RESID 73 (T): CB 69.884 69.884 70.249 -0.364 RESID 73 (T): H 8.747 8.747 8.295 0.452 RESID 74 (M): N 123.527 123.527 117.291 6.236 RESID 74 (M): HA 4.233 4.233 4.390 -0.157 RESID 74 (M): C 177.900 177.900 177.180 0.720 RESID 74 (M): CA 59.644 59.644 58.348 1.296 RESID 74 (M): CB 33.366 33.366 32.546 0.820 RESID 74 (M): H 8.913 8.913 8.434 0.479 RESID 75 (G): N 107.692 107.692 103.285 4.407 RESID 75 (G): C 174.800 174.800 174.986 -0.186 RESID 75 (G): CA 45.422 45.422 44.967 0.455 RESID 75 (G): H 8.155 8.155 7.927 0.228 RESID 76 (G): N 110.712 110.712 108.493 2.219 RESID 76 (G): C 174.400 174.400 173.579 0.821 RESID 76 (G): CA 45.613 45.613 44.464 1.149 RESID 76 (G): H 7.771 7.771 7.913 -0.142 RESID 77 (K): N 124.365 124.365 121.193 3.172 RESID 77 (K): HA 4.480 4.480 4.123 0.357 RESID 77 (K): C 175.700 175.700 176.157 -0.457 RESID 77 (K): CA 56.146 56.146 55.673 0.473 RESID 77 (K): CB 33.100 33.100 32.533 0.566 RESID 77 (K): H 7.619 7.619 7.782 -0.163 RESID 78 (T): N 120.355 120.355 123.664 -3.309 RESID 78 (T): HA 5.583 5.583 4.728 0.855 RESID 78 (T): C 173.900 173.900 174.230 -0.330 RESID 78 (T): CA 61.306 61.306 63.220 -1.914 RESID 78 (T): CB 70.656 70.656 69.204 1.452 RESID 78 (T): H 8.490 8.490 8.417 0.073 RESID 79 (F): N 127.275 127.275 126.015 1.260 RESID 79 (F): HA 4.919 4.919 5.073 -0.154 RESID 79 (F): C 171.600 171.600 173.071 -1.471 RESID 79 (F): CA 55.569 55.569 54.126 1.443 RESID 79 (F): CB 39.897 39.897 41.225 -1.328 RESID 79 (F): H 9.338 9.338 9.180 0.158 RESID 80 (K): N 121.070 121.070 121.113 -0.043 RESID 80 (K): HA 4.932 4.932 4.372 0.560 RESID 80 (K): C 176.100 176.100 175.192 0.908 RESID 80 (K): CA 54.931 54.931 55.630 -0.699 RESID 80 (K): CB 34.559 34.559 31.353 3.206 RESID 80 (K): H 8.379 8.379 8.594 -0.215 RESID 81 (A): N 125.676 125.676 126.054 -0.378 RESID 81 (A): HA 4.821 4.821 4.239 0.582 RESID 81 (A): C 176.200 176.200 175.716 0.484 RESID 81 (A): CA 51.108 51.108 50.927 0.181 RESID 81 (A): CB 24.310 24.310 20.923 3.387 RESID 81 (A): H 8.874 8.874 8.013 0.861 RESID 82 (T): N 122.024 122.024 117.359 4.665 RESID 82 (T): HA 4.480 4.480 4.123 0.357 RESID 82 (T): C 172.900 172.900 173.643 -0.743 RESID 82 (T): CA 61.874 61.874 63.268 -1.394 RESID 82 (T): CB 68.955 68.955 69.088 -0.133 RESID 82 (T): H 8.941 8.941 8.313 0.628 RESID 83 (V): N 133.618 133.618 125.580 8.038 RESID 83 (V): HA 3.740 3.740 4.782 -1.042 RESID 83 (V): C 175.200 175.200 174.948 0.252 RESID 83 (V): CA 62.410 62.410 59.951 2.459 RESID 83 (V): CB 32.277 32.277 32.313 -0.036 RESID 83 (V): H 9.570 9.570 8.609 0.961 RESID 84 (Q): N 127.425 127.425 125.617 1.808 RESID 84 (Q): HA 4.921 4.921 4.958 -0.037 RESID 84 (Q): C 174.400 174.400 173.590 0.810 RESID 84 (Q): CA 54.058 54.058 53.646 0.412 RESID 84 (Q): CB 31.331 31.331 32.816 -1.485 RESID 84 (Q): H 8.283 8.283 8.603 -0.320 RESID 85 (M): N 122.734 122.734 119.981 2.753 RESID 85 (M): HA 5.556 5.556 5.202 0.354 RESID 85 (M): C 175.500 175.500 175.806 -0.306 RESID 85 (M): CA 54.611 54.611 54.708 -0.097 RESID 85 (M): CB 35.819 35.819 35.125 0.694 RESID 85 (M): H 8.776 8.776 8.485 0.291 RESID 86 (E): N 129.873 129.873 123.493 6.380 RESID 86 (E): HA 4.642 4.642 4.570 0.072 RESID 86 (E): C 177.000 177.000 177.341 -0.341 RESID 86 (E): CA 54.885 54.885 55.534 -0.649 RESID 86 (E): CB 31.464 31.464 30.186 1.278 RESID 86 (E): H 9.093 9.093 8.820 0.273 RESID 87 (G): N 120.820 120.820 114.714 6.106 RESID 87 (G): C 175.300 175.300 174.914 0.386 RESID 87 (G): CA 47.818 47.818 46.091 1.727 RESID 87 (G): H 9.251 9.251 8.881 0.370 RESID 88 (G): N 112.669 112.669 108.536 4.133 RESID 88 (G): C 172.900 172.900 172.114 0.786 RESID 88 (G): CA 45.475 45.475 45.234 0.241 RESID 88 (G): H 8.723 8.723 8.104 0.619 RESID 89 (K): N 122.617 122.617 118.962 3.655 RESID 89 (K): HA 5.050 5.050 5.461 -0.411 RESID 89 (K): C 175.900 175.900 174.156 1.744 RESID 89 (K): CA 55.100 55.100 54.591 0.509 RESID 89 (K): CB 34.705 34.705 36.148 -1.443 RESID 89 (K): H 7.883 7.883 7.650 0.233 RESID 90 (L): N 125.886 125.886 121.776 4.110 RESID 90 (L): HA 4.906 4.906 5.377 -0.471 RESID 90 (L): C 176.800 176.800 175.328 1.472 RESID 90 (L): CA 54.128 54.128 53.143 0.985 RESID 90 (L): CB 42.990 42.990 45.181 -2.191 RESID 90 (L): H 9.062 9.062 8.045 1.017 RESID 91 (V): N 123.500 123.500 121.293 2.207 RESID 91 (V): HA 4.798 4.798 4.538 0.260 RESID 91 (V): C 175.000 175.000 173.024 1.976 RESID 91 (V): CA 61.176 61.176 60.144 1.032 RESID 91 (V): CB 35.762 35.762 35.616 0.146 RESID 91 (V): H 8.791 8.791 8.160 0.631 RESID 92 (V): N 125.622 125.622 120.540 5.082 RESID 92 (V): HA 4.360 4.360 4.892 -0.532 RESID 92 (V): C 172.800 172.800 173.933 -1.133 RESID 92 (V): CA 59.785 59.785 58.129 1.656 RESID 92 (V): CB 35.409 35.409 34.881 0.528 RESID 92 (V): H 8.477 8.477 7.531 0.946 RESID 93 (N): N 124.962 124.962 117.965 6.997 RESID 93 (N): HA 5.363 5.363 5.079 0.284 RESID 93 (N): C 173.000 173.000 173.780 -0.780 RESID 93 (N): CA 53.380 53.380 52.228 1.152 RESID 93 (N): CB 42.652 42.652 41.407 1.245 RESID 93 (N): H 8.104 8.104 7.901 0.203 RESID 94 (F): N 125.723 125.723 119.334 6.389 RESID 94 (F): HA 5.369 5.369 4.884 0.485 RESID 94 (F): CA 53.724 53.724 55.839 -2.115 RESID 94 (F): CB 39.300 39.300 41.144 -1.844 RESID 94 (F): H 9.053 9.053 8.537 0.516 RESID 95 (P): HA 4.339 4.339 4.402 -0.063 RESID 95 (P): CA 65.861 65.861 64.420 1.441 RESID 95 (P): CB 30.636 30.636 32.260 -1.624 RESID 96 (N): N 121.150 121.150 114.731 6.419 RESID 96 (N): HA 4.537 4.537 4.738 -0.201 RESID 96 (N): C 173.100 173.100 174.503 -1.403 RESID 96 (N): CA 54.211 54.211 52.847 1.364 RESID 96 (N): CB 39.730 39.730 39.585 0.145 RESID 96 (N): H 7.779 7.779 8.170 -0.391 RESID 97 (Y): N 118.785 118.785 120.735 -1.950 RESID 97 (Y): HA 5.081 5.081 4.729 0.352 RESID 97 (Y): C 173.100 173.100 174.244 -1.144 RESID 97 (Y): CA 59.513 59.513 59.161 0.352 RESID 97 (Y): CB 43.200 43.200 39.809 3.391 RESID 97 (Y): H 7.914 7.914 7.989 -0.075 RESID 98 (H): N 129.852 129.852 123.520 6.332 RESID 98 (H): HA 5.271 5.271 5.316 -0.045 RESID 98 (H): C 171.800 171.800 172.920 -1.120 RESID 98 (H): CA 54.033 54.033 54.916 -0.883 RESID 98 (H): CB 32.630 32.630 33.985 -1.355 RESID 98 (H): H 7.844 7.844 8.147 -0.303 RESID 99 (Q): N 128.968 128.968 121.173 7.795 RESID 99 (Q): HA 5.387 5.387 4.853 0.534 RESID 99 (Q): C 174.800 174.800 174.247 0.553 RESID 99 (Q): CA 54.544 54.544 54.517 0.027 RESID 99 (Q): CB 32.463 32.463 33.947 -1.484 RESID 99 (Q): H 7.985 7.985 8.024 -0.039 RESID 100 (T): N 117.419 117.419 113.279 4.140 RESID 100 (T): HA 5.580 5.580 4.991 0.589 RESID 100 (T): C 174.200 174.200 173.022 1.178 RESID 100 (T): CA 59.808 59.808 61.667 -1.859 RESID 100 (T): CB 71.927 71.927 71.393 0.534 RESID 100 (T): H 8.740 8.740 8.726 0.014 RESID 101 (S): N 119.338 119.338 117.600 1.738 RESID 101 (S): HA 5.451 5.451 5.212 0.239 RESID 101 (S): C 172.600 172.600 172.198 0.402 RESID 101 (S): CA 57.920 57.920 58.307 -0.388 RESID 101 (S): CB 66.137 66.137 65.165 0.972 RESID 101 (S): H 8.624 8.624 8.674 -0.050 RESID 102 (E): N 127.385 127.385 122.540 4.845 RESID 102 (E): HA 4.970 4.970 5.007 -0.037 RESID 102 (E): C 172.700 172.700 173.965 -1.265 RESID 102 (E): CA 55.405 55.405 55.223 0.182 RESID 102 (E): CB 34.797 34.797 33.580 1.217 RESID 102 (E): H 9.138 9.138 8.961 0.177 RESID 103 (I): N 127.226 127.226 121.177 6.049 RESID 103 (I): HA 4.974 4.974 4.580 0.394 RESID 103 (I): C 176.400 176.400 176.162 0.238 RESID 103 (I): CA 57.479 57.479 61.343 -3.864 RESID 103 (I): CB 35.168 35.168 39.064 -3.896 RESID 103 (I): H 8.398 8.398 8.862 -0.464 RESID 104 (V): N 132.916 132.916 127.389 5.527 RESID 104 (V): HA 4.201 4.201 4.356 -0.155 RESID 104 (V): C 177.200 177.200 176.119 1.081 RESID 104 (V): CA 61.414 61.414 61.309 0.105 RESID 104 (V): CB 33.442 33.442 32.495 0.947 RESID 104 (V): H 9.104 9.104 8.987 0.117 RESID 105 (G): N 122.576 122.576 117.915 4.661 RESID 105 (G): C 174.200 174.200 174.459 -0.259 RESID 105 (G): CA 47.818 47.818 46.779 1.039 RESID 105 (G): H 9.235 9.235 8.833 0.402 RESID 106 (D): N 124.955 124.955 125.945 -0.990 RESID 106 (D): HA 4.606 4.606 4.809 -0.203 RESID 106 (D): C 174.000 174.000 175.312 -1.312 RESID 106 (D): CA 54.706 54.706 54.950 -0.243 RESID 106 (D): CB 41.696 41.696 41.207 0.489 RESID 106 (D): H 8.664 8.664 8.654 0.010 RESID 107 (K): N 119.046 119.046 118.062 0.984 RESID 107 (K): HA 5.042 5.042 5.229 -0.187 RESID 107 (K): C 174.200 174.200 175.140 -0.940 RESID 107 (K): CA 54.812 54.812 53.672 1.139 RESID 107 (K): CB 35.448 35.448 34.775 0.673 RESID 107 (K): H 7.757 7.757 7.745 0.012 RESID 108 (L): N 125.560 125.560 122.372 3.188 RESID 108 (L): HA 4.617 4.617 4.858 -0.241 RESID 108 (L): C 175.100 175.100 175.407 -0.307 RESID 108 (L): CA 54.612 54.612 54.788 -0.176 RESID 108 (L): CB 42.900 42.900 44.720 -1.820 RESID 108 (L): H 8.504 8.504 8.654 -0.150 RESID 109 (V): N 134.150 134.150 122.378 11.772 RESID 109 (V): HA 4.699 4.699 4.950 -0.251 RESID 109 (V): C 175.800 175.800 174.080 1.720 RESID 109 (V): CA 62.412 62.412 60.589 1.823 RESID 109 (V): CB 34.000 34.000 35.167 -1.167 RESID 109 (V): H 9.661 9.661 9.235 0.426 RESID 110 (E): N 132.115 132.115 128.473 3.642 RESID 110 (E): HA 5.563 5.563 5.145 0.418 RESID 110 (E): C 175.000 175.000 174.128 0.872 RESID 110 (E): CA 54.517 54.517 54.151 0.366 RESID 110 (E): CB 34.417 34.417 33.884 0.533 RESID 110 (E): H 9.243 9.243 9.058 0.185 RESID 111 (V): N 128.353 128.353 126.566 1.787 RESID 111 (V): HA 4.678 4.678 5.121 -0.443 RESID 111 (V): C 175.500 175.500 173.812 1.688 RESID 111 (V): CA 62.180 62.180 60.863 1.317 RESID 111 (V): CB 34.272 34.272 35.747 -1.475 RESID 111 (V): H 8.723 8.723 8.570 0.153 RESID 112 (S): N 128.718 128.718 123.942 4.776 RESID 112 (S): HA 5.382 5.382 5.062 0.320 RESID 112 (S): C 172.500 172.500 172.603 -0.103 RESID 112 (S): CA 58.381 58.381 58.050 0.331 RESID 112 (S): CB 66.624 66.624 65.684 0.940 RESID 112 (S): H 9.137 9.137 9.332 -0.195 RESID 113 (T): N 122.067 122.067 122.162 -0.095 RESID 113 (T): HA 5.643 5.643 5.393 0.250 RESID 113 (T): C 174.300 174.300 172.936 1.364 RESID 113 (T): CA 61.834 61.834 61.710 0.124 RESID 113 (T): CB 72.460 72.460 71.492 0.968 RESID 113 (T): H 9.179 9.179 8.913 0.266 RESID 114 (I): N 130.719 130.719 124.935 5.784 RESID 114 (I): HA 4.560 4.560 4.620 -0.060 RESID 114 (I): C 176.400 176.400 176.847 -0.447 RESID 114 (I): CA 60.737 60.737 59.844 0.893 RESID 114 (I): CB 42.081 42.081 40.445 1.636 RESID 114 (I): H 8.711 8.711 9.125 -0.414 RESID 115 (G): N 118.119 118.119 118.138 -0.019 RESID 115 (G): C 175.300 175.300 175.245 0.055 RESID 115 (G): CA 47.792 47.792 46.158 1.634 RESID 115 (G): H 8.419 8.419 9.335 -0.916 RESID 116 (G): N 112.124 112.124 106.769 5.355 RESID 116 (G): C 175.200 175.200 174.100 1.100 RESID 116 (G): CA 45.360 45.360 44.867 0.493 RESID 116 (G): H 8.532 8.532 8.433 0.099 RESID 117 (V): N 127.447 127.447 121.504 5.943 RESID 117 (V): HA 4.217 4.217 4.485 -0.268 RESID 117 (V): C 173.900 173.900 174.643 -0.743 RESID 117 (V): CA 63.006 63.006 60.111 2.895 RESID 117 (V): CB 33.387 33.387 33.578 -0.191 RESID 117 (V): H 8.396 8.396 7.616 0.780 RESID 118 (T): N 126.688 126.688 124.810 1.878 RESID 118 (T): HA 5.305 5.305 4.992 0.313 RESID 118 (T): C 173.100 173.100 173.722 -0.622 RESID 118 (T): CA 61.985 61.985 62.067 -0.082 RESID 118 (T): CB 70.845 70.845 69.733 1.112 RESID 118 (T): H 8.712 8.712 8.485 0.227 RESID 119 (Y): N 135.210 135.210 125.018 10.192 RESID 119 (Y): HA 4.983 4.983 4.838 0.145 RESID 119 (Y): C 172.900 172.900 172.644 0.256 RESID 119 (Y): CA 55.429 55.429 55.943 -0.514 RESID 119 (Y): CB 42.139 42.139 41.793 0.346 RESID 119 (Y): H 9.615 9.615 8.747 0.868 RESID 120 (E): N 127.423 127.423 125.567 1.856 RESID 120 (E): HA 5.040 5.040 5.485 -0.445 RESID 120 (E): C 173.100 173.100 173.906 -0.806 RESID 120 (E): CA 53.327 53.327 54.294 -0.967 RESID 120 (E): CB 34.090 34.090 34.180 -0.090 RESID 120 (E): H 6.860 6.860 7.560 -0.700 RESID 121 (R): N 125.228 125.228 120.729 4.499 RESID 121 (R): HA 4.712 4.712 4.684 0.028 RESID 121 (R): C 174.200 174.200 173.526 0.674 RESID 121 (R): CA 55.184 55.184 55.213 -0.029 RESID 121 (R): CB 36.024 36.024 34.069 1.956 RESID 121 (R): H 8.895 8.895 9.120 -0.225 RESID 122 (V): N 130.918 130.918 120.411 10.507 RESID 122 (V): HA 4.935 4.935 5.360 -0.425 RESID 122 (V): C 176.400 176.400 175.080 1.320 RESID 122 (V): CA 61.539 61.539 60.401 1.138 RESID 122 (V): CB 33.882 33.882 35.728 -1.846 RESID 122 (V): H 8.855 8.855 8.355 0.500 RESID 123 (S): N 126.358 126.358 117.643 8.715 RESID 123 (S): HA 5.330 5.330 5.081 0.249 RESID 123 (S): C 172.500 172.500 172.819 -0.319 RESID 123 (S): CA 57.592 57.592 56.484 1.108 RESID 123 (S): CB 65.772 65.772 66.008 -0.236 RESID 123 (S): H 9.642 9.642 9.059 0.583 RESID 124 (K): N 128.123 128.123 123.825 4.298 RESID 124 (K): HA 4.718 4.718 4.928 -0.210 RESID 124 (K): C 175.200 175.200 176.586 -1.386 RESID 124 (K): CA 55.016 55.016 54.205 0.811 RESID 124 (K): CB 33.952 33.952 33.833 0.119 RESID 124 (K): H 8.846 8.846 8.997 -0.151 RESID 125 (R): N 127.454 127.454 124.614 2.840 RESID 125 (R): HA 4.122 4.122 5.086 -0.964 RESID 125 (R): C 176.500 176.500 176.283 0.217 RESID 125 (R): CA 58.097 58.097 57.263 0.834 RESID 125 (R): CB 31.178 31.178 31.435 -0.257 RESID 125 (R): H 9.107 9.107 8.355 0.752 RESID 126 (L): N 131.025 131.025 118.732 12.293 RESID 126 (L): HA 4.393 4.393 4.795 -0.402 RESID 126 (L): C 176.300 176.300 175.349 0.951 RESID 126 (L): CA 54.829 54.829 53.741 1.088 RESID 126 (L): CB 43.716 43.716 42.206 1.510 RESID 126 (L): H 9.229 9.229 8.912 0.317 N HA C CA CB H RESID 3 (T): -5.087 -0.383 0.003 -0.205 0.757 -0.616 RESID 4 (G): 6.178 ----- -0.804 0.574 ----- 0.855 RESID 5 (K): 1.774 0.410 0.581 0.188 0.831 0.377 RESID 6 (F): 2.141 -0.096 -0.354 -0.088 -0.444 0.417 RESID 7 (E): 3.807 0.336 0.818 -0.548 1.676 0.134 RESID 8 (M): 3.038 -0.561 -1.526 3.898 0.871 -0.064 RESID 9 (E): 3.420 0.024 1.258 0.670 2.152 1.477 RESID 10 (S): -2.566 0.106 -1.436 -0.614 -0.419 0.496 RESID 11 (E): -2.027 1.076 0.145 -2.401 1.357 -0.509 RESID 12 (K): 0.659 0.134 -1.591 1.272 4.945 0.898 RESID 13 (N): -2.694 0.364 -0.345 -0.136 -0.966 -0.364 RESID 14 (Y): 2.989 -0.289 -1.255 2.272 2.890 -0.112 RESID 15 (D): 1.996 -0.292 -0.053 2.232 1.281 0.918 RESID 16 (E): -0.748 -0.076 -0.018 0.165 0.609 0.618 RESID 17 (F): -0.259 -0.155 -0.707 0.461 2.197 -0.743 RESID 18 (M): 0.855 -0.126 0.682 0.026 -0.203 -0.391 RESID 19 (K): -2.518 -0.503 0.613 1.204 0.483 -0.448 RESID 20 (L): 5.478 -0.020 -0.516 0.734 0.231 -0.354 RESID 21 (L): 3.888 -0.058 -1.272 -1.546 0.500 -0.259 RESID 22 (G): 3.306 ----- 0.356 1.147 ----- -0.002 RESID 23 (I): 2.753 -0.396 -0.683 -1.427 -2.917 -0.233 RESID 24 (S): 0.619 -0.068 1.010 -1.957 0.644 -0.577 RESID 25 (S): 9.077 -0.570 2.510 3.739 -0.769 0.892 RESID 26 (D): -0.888 -0.004 0.964 -0.852 -0.509 0.033 RESID 27 (V): 7.436 0.205 -0.398 1.203 -0.943 -0.459 RESID 28 (I): 3.486 -0.191 2.032 1.411 1.025 0.578 RESID 29 (E): -0.566 0.325 0.174 -0.913 -0.063 -1.134 RESID 30 (K): 3.876 0.631 0.916 1.790 1.713 0.835 RESID 31 (A): -0.081 0.409 -1.259 -2.094 0.915 0.465 RESID 32 (R): 7.905 -0.117 0.489 0.643 0.644 -0.982 RESID 33 (N): 4.038 -0.222 -2.304 -0.733 -1.180 1.523 RESID 34 (F): 10.973 -0.469 1.170 2.866 0.162 0.432 RESID 35 (K): 14.250 0.223 -2.231 -1.606 -1.039 0.391 RESID 36 (I): 9.858 -0.448 0.884 3.746 -0.336 -0.670 RESID 37 (V): 13.366 0.444 0.972 0.553 -0.781 -0.379 RESID 38 (T): 7.773 0.192 -0.061 0.557 -1.482 0.437 RESID 39 (E): 5.622 -0.183 -1.012 0.105 0.832 0.313 RESID 40 (V): 9.843 -0.236 1.596 0.363 -1.220 0.911 RESID 41 (Q): 8.718 -0.421 -0.534 1.549 -2.414 0.120 RESID 42 (Q): 8.371 -0.774 -0.444 -1.413 -2.858 -0.065 RESID 43 (D): 3.302 -0.135 -0.777 -1.277 0.529 0.191 RESID 44 (G): 3.453 ----- -0.670 0.945 ----- 0.493 RESID 45 (Q): 4.076 0.105 -0.536 -0.782 -0.047 0.765 RESID 46 (D): 1.945 0.254 0.443 0.224 -0.229 0.166 RESID 47 (F): -1.682 -0.222 3.180 1.189 0.487 0.669 RESID 48 (T): -0.952 -0.088 0.851 1.800 -1.506 0.242 RESID 49 (W): 4.601 -0.139 2.416 3.168 0.143 0.518 RESID 50 (S): 6.598 0.957 -0.792 0.020 0.331 0.509 RESID 51 (Q): -0.297 0.596 0.212 3.138 -3.633 0.028 RESID 52 (H): 7.178 0.118 -0.890 0.052 -3.203 0.432 RESID 53 (Y): 0.769 0.521 -2.193 -1.993 4.107 0.698 RESID 54 (S): -2.065 -1.580 -1.119 0.988 1.280 -0.270 RESID 55 (G): 4.897 ----- 0.101 1.405 ----- 0.045 RESID 56 (G): 0.328 ----- -0.079 0.515 ----- 0.346 RESID 57 (H): 0.275 -0.163 0.891 1.514 -2.135 -1.493 RESID 58 (T): -0.183 0.487 0.056 0.592 2.405 0.437 RESID 59 (M): 4.737 0.260 -0.831 0.808 0.742 0.171 RESID 60 (T): 7.289 -0.155 -0.986 2.187 0.901 0.290 RESID 61 (N): 2.153 0.150 -1.225 -0.309 3.631 -0.498 RESID 62 (K): -0.508 0.276 -0.418 -0.467 2.325 0.381 RESID 63 (F): -4.305 -0.038 -0.621 -0.019 0.012 -0.351 RESID 64 (T): 3.879 0.858 1.290 -0.357 2.651 -0.436 RESID 65 (V): 3.455 0.186 -0.103 0.948 -0.058 0.683 RESID 66 (G): -2.583 ----- -0.319 0.167 ----- 0.281 RESID 67 (K): 2.775 0.059 -0.135 -0.544 1.376 0.132 RESID 68 (E): 6.923 -0.503 0.632 3.094 -0.831 0.423 RESID 69 (S): 10.634 0.850 -1.758 -1.029 4.272 0.306 RESID 70 (N): 8.198 0.050 -1.061 0.624 -0.351 0.313 RESID 71 (I): 6.516 0.027 -1.512 -4.022 -0.580 1.390 RESID 72 (Q): 0.611 0.370 0.709 0.337 -0.886 0.368 RESID 73 (T): 1.606 -0.080 1.300 0.473 -0.364 0.452 RESID 74 (M): 6.236 -0.157 0.720 1.296 0.820 0.479 RESID 75 (G): 4.407 ----- -0.186 0.455 ----- 0.228 RESID 76 (G): 2.219 ----- 0.821 1.149 ----- -0.142 RESID 77 (K): 3.172 0.357 -0.457 0.473 0.566 -0.163 RESID 78 (T): -3.309 0.855 -0.330 -1.914 1.452 0.073 RESID 79 (F): 1.260 -0.154 -1.471 1.443 -1.328 0.158 RESID 80 (K): -0.043 0.560 0.908 -0.699 3.206 -0.215 RESID 81 (A): -0.378 0.582 0.484 0.181 3.387 0.861 RESID 82 (T): 4.665 0.357 -0.743 -1.394 -0.133 0.628 RESID 83 (V): 8.038 -1.042 0.252 2.459 -0.036 0.961 RESID 84 (Q): 1.808 -0.037 0.810 0.412 -1.485 -0.320 RESID 85 (M): 2.753 0.354 -0.306 -0.097 0.694 0.291 RESID 86 (E): 6.380 0.072 -0.341 -0.649 1.278 0.273 RESID 87 (G): 6.106 ----- 0.386 1.727 ----- 0.370 RESID 88 (G): 4.133 ----- 0.786 0.241 ----- 0.619 RESID 89 (K): 3.655 -0.411 1.744 0.509 -1.443 0.233 RESID 90 (L): 4.110 -0.471 1.472 0.985 -2.191 1.017 RESID 91 (V): 2.207 0.260 1.976 1.032 0.146 0.631 RESID 92 (V): 5.082 -0.532 -1.133 1.656 0.528 0.946 RESID 93 (N): 6.997 0.284 -0.780 1.152 1.245 0.203 RESID 94 (F): 6.389 0.485 ----- -2.115 -1.844 0.516 RESID 95 (P): ----- -0.063 ----- 1.441 -1.624 ----- RESID 96 (N): 6.419 -0.201 -1.403 1.364 0.145 -0.391 RESID 97 (Y): -1.950 0.352 -1.144 0.352 3.391 -0.075 RESID 98 (H): 6.332 -0.045 -1.120 -0.883 -1.355 -0.303 RESID 99 (Q): 7.795 0.534 0.553 0.027 -1.484 -0.039 RESID 100 (T): 4.140 0.589 1.178 -1.859 0.534 0.014 RESID 101 (S): 1.738 0.239 0.402 -0.388 0.972 -0.050 RESID 102 (E): 4.845 -0.037 -1.265 0.182 1.217 0.177 RESID 103 (I): 6.049 0.394 0.238 -3.864 -3.896 -0.464 RESID 104 (V): 5.527 -0.155 1.081 0.105 0.947 0.117 RESID 105 (G): 4.661 ----- -0.259 1.039 ----- 0.402 RESID 106 (D): -0.990 -0.203 -1.312 -0.243 0.489 0.010 RESID 107 (K): 0.984 -0.187 -0.940 1.139 0.673 0.012 RESID 108 (L): 3.188 -0.241 -0.307 -0.176 -1.820 -0.150 RESID 109 (V): 11.772 -0.251 1.720 1.823 -1.167 0.426 RESID 110 (E): 3.642 0.418 0.872 0.366 0.533 0.185 RESID 111 (V): 1.787 -0.443 1.688 1.317 -1.475 0.153 RESID 112 (S): 4.776 0.320 -0.103 0.331 0.940 -0.195 RESID 113 (T): -0.095 0.250 1.364 0.124 0.968 0.266 RESID 114 (I): 5.784 -0.060 -0.447 0.893 1.636 -0.414 RESID 115 (G): -0.019 ----- 0.055 1.634 ----- -0.916 RESID 116 (G): 5.355 ----- 1.100 0.493 ----- 0.099 RESID 117 (V): 5.943 -0.268 -0.743 2.895 -0.191 0.780 RESID 118 (T): 1.878 0.313 -0.622 -0.082 1.112 0.227 RESID 119 (Y): 10.192 0.145 0.256 -0.514 0.346 0.868 RESID 120 (E): 1.856 -0.445 -0.806 -0.967 -0.090 -0.700 RESID 121 (R): 4.499 0.028 0.674 -0.029 1.956 -0.225 RESID 122 (V): 10.507 -0.425 1.320 1.138 -1.846 0.500 RESID 123 (S): 8.715 0.249 -0.319 1.108 -0.236 0.583 RESID 124 (K): 4.298 -0.210 -1.386 0.811 0.119 -0.151 RESID 125 (R): 2.840 -0.964 0.217 0.834 -0.257 0.752 RESID 126 (L): 12.293 -0.402 0.951 1.088 1.510 0.317 DATA CS_STAT_INFO N RMS: 5.303 ppm Count: 124 Average Difference: -3.676 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 138 Average Difference: -0.037 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 123 Average Difference: 0.010 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 125 Average Difference: -0.426 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 112 Average Difference: -0.247 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 124 Average Difference: -0.178 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 119.582 1.522 RESID 2 (F): HA 4.290 4.290 4.682 -0.392 RESID 2 (F): C 173.700 173.700 175.795 -2.095 RESID 2 (F): CA 60.231 60.231 57.305 2.926 RESID 2 (F): CB 41.500 41.500 40.530 0.970 RESID 2 (F): H 9.313 9.313 8.329 0.984 RESID 3 (T): N 112.612 112.612 118.915 -6.303 RESID 3 (T): HA 3.978 3.978 4.247 -0.269 RESID 3 (T): C 175.000 175.000 174.781 0.219 RESID 3 (T): CA 63.715 63.715 64.841 -1.126 RESID 3 (T): CB 70.053 70.053 69.345 0.708 RESID 3 (T): H 7.116 7.116 7.991 -0.875 RESID 4 (G): N 118.625 118.625 113.982 4.643 RESID 4 (G): C 169.800 169.800 171.228 -1.428 RESID 4 (G): CA 45.460 45.460 45.535 -0.075 RESID 4 (G): H 8.988 8.988 8.618 0.370 RESID 5 (K): N 122.048 122.048 121.552 0.496 RESID 5 (K): HA 5.150 5.150 5.197 -0.047 RESID 5 (K): C 174.400 174.400 173.768 0.632 RESID 5 (K): CA 55.042 55.042 54.165 0.877 RESID 5 (K): CB 35.700 35.700 35.397 0.303 RESID 5 (K): H 7.791 7.791 7.546 0.245 RESID 6 (F): N 125.358 125.358 121.668 3.690 RESID 6 (F): HA 5.521 5.521 5.118 0.403 RESID 6 (F): C 173.900 173.900 174.430 -0.530 RESID 6 (F): CA 55.674 55.674 56.443 -0.769 RESID 6 (F): CB 43.260 43.260 43.401 -0.141 RESID 6 (F): H 9.638 9.638 9.216 0.422 RESID 7 (E): N 126.103 126.103 121.560 4.543 RESID 7 (E): HA 5.150 5.150 4.841 0.309 RESID 7 (E): C 175.300 175.300 174.867 0.433 RESID 7 (E): CA 54.803 54.803 55.463 -0.660 RESID 7 (E): CB 35.300 35.300 33.422 1.878 RESID 7 (E): H 9.441 9.441 9.155 0.286 RESID 8 (M): N 131.059 131.059 125.334 5.725 RESID 8 (M): HA 4.380 4.380 5.001 -0.621 RESID 8 (M): C 173.700 173.700 175.252 -1.552 RESID 8 (M): CA 59.854 59.854 53.866 5.988 RESID 8 (M): CB 35.324 35.324 35.157 0.167 RESID 8 (M): H 8.162 8.162 8.325 -0.163 RESID 9 (E): N 129.267 129.267 125.699 3.568 RESID 9 (E): HA 4.641 4.641 4.576 0.065 RESID 9 (E): C 175.500 175.500 174.826 0.674 RESID 9 (E): CA 56.800 56.800 55.883 0.917 RESID 9 (E): CB 33.660 33.660 30.124 3.536 RESID 9 (E): H 10.218 10.218 8.354 1.864 RESID 10 (S): N 116.706 116.706 115.789 0.917 RESID 10 (S): HA 4.811 4.811 4.554 0.257 RESID 10 (S): C 171.100 171.100 173.072 -1.972 RESID 10 (S): CA 57.702 57.702 59.232 -1.530 RESID 10 (S): CB 65.777 65.777 64.018 1.759 RESID 10 (S): H 8.473 8.473 7.941 0.532 RESID 11 (E): N 118.423 118.423 125.122 -6.699 RESID 11 (E): HA 5.392 5.392 4.581 0.811 RESID 11 (E): C 174.800 174.800 174.885 -0.085 RESID 11 (E): CA 54.711 54.711 56.026 -1.315 RESID 11 (E): CB 31.779 31.779 32.118 -0.339 RESID 11 (E): H 8.423 8.423 8.286 0.137 RESID 12 (K): N 121.837 121.837 124.902 -3.065 RESID 12 (K): HA 4.617 4.617 4.496 0.121 RESID 12 (K): C 174.400 174.400 175.793 -1.393 RESID 12 (K): CA 56.185 56.185 55.899 0.286 RESID 12 (K): CB 37.424 37.424 33.450 3.974 RESID 12 (K): H 8.247 8.247 8.149 0.098 RESID 13 (N): N 119.574 119.574 121.673 -2.099 RESID 13 (N): HA 4.691 4.691 4.341 0.350 RESID 13 (N): C 174.900 174.900 175.587 -0.687 RESID 13 (N): CA 54.180 54.180 54.578 -0.397 RESID 13 (N): CB 36.800 36.800 37.895 -1.095 RESID 13 (N): H 8.813 8.813 8.869 -0.056 RESID 14 (Y): N 120.449 120.449 115.513 4.936 RESID 14 (Y): HA 4.270 4.270 4.464 -0.194 RESID 14 (Y): C 175.900 175.900 177.250 -1.350 RESID 14 (Y): CA 63.201 63.201 60.424 2.777 RESID 14 (Y): CB 40.046 40.046 37.687 2.359 RESID 14 (Y): H 8.519 8.519 8.420 0.099 RESID 15 (D): N 119.792 119.792 118.797 0.995 RESID 15 (D): HA 3.800 3.800 4.350 -0.550 RESID 15 (D): C 178.400 178.400 178.609 -0.209 RESID 15 (D): CA 59.536 59.536 57.772 1.764 RESID 15 (D): CB 41.300 41.300 39.841 1.459 RESID 15 (D): H 8.552 8.552 7.970 0.582 RESID 16 (E): N 119.131 119.131 119.654 -0.523 RESID 16 (E): HA 3.938 3.938 4.095 -0.157 RESID 16 (E): C 178.800 178.800 178.817 -0.017 RESID 16 (E): CA 59.153 59.153 58.877 0.276 RESID 16 (E): CB 30.009 30.009 29.312 0.697 RESID 16 (E): H 8.830 8.830 8.043 0.787 RESID 17 (F): N 120.758 120.758 122.482 -1.724 RESID 17 (F): HA 4.083 4.083 4.097 -0.014 RESID 17 (F): C 176.500 176.500 177.016 -0.516 RESID 17 (F): CA 62.140 62.140 61.783 0.357 RESID 17 (F): CB 41.595 41.595 39.180 2.415 RESID 17 (F): H 7.815 7.815 7.973 -0.158 RESID 18 (M): N 117.491 117.491 117.315 0.176 RESID 18 (M): HA 3.966 3.966 3.776 0.190 RESID 18 (M): C 178.500 178.500 178.435 0.065 RESID 18 (M): CA 56.848 56.848 57.043 -0.195 RESID 18 (M): CB 31.757 31.757 31.338 0.419 RESID 18 (M): H 8.412 8.412 8.446 -0.034 RESID 19 (K): N 118.604 118.604 120.928 -2.324 RESID 19 (K): HA 3.940 3.940 4.337 -0.397 RESID 19 (K): C 180.300 180.300 179.425 0.875 RESID 19 (K): CA 59.579 59.579 58.834 0.745 RESID 19 (K): CB 32.527 32.527 32.296 0.231 RESID 19 (K): H 7.085 7.085 7.678 -0.593 RESID 20 (L): N 124.606 124.606 118.799 5.807 RESID 20 (L): HA 3.978 3.978 3.942 0.036 RESID 20 (L): C 178.000 178.000 179.054 -1.054 RESID 20 (L): CA 57.330 57.330 57.013 0.318 RESID 20 (L): CB 41.995 41.995 41.723 0.272 RESID 20 (L): H 7.252 7.252 8.058 -0.806 RESID 21 (L): N 121.068 121.068 116.127 4.941 RESID 21 (L): HA 3.745 3.745 3.672 0.073 RESID 21 (L): C 175.900 175.900 177.616 -1.716 RESID 21 (L): CA 55.370 55.370 55.884 -0.514 RESID 21 (L): CB 43.021 43.021 41.395 1.626 RESID 21 (L): H 7.720 7.720 7.781 -0.061 RESID 22 (G): N 106.136 106.136 103.794 2.342 RESID 22 (G): C 174.600 174.600 174.279 0.321 RESID 22 (G): CA 45.354 45.354 44.020 1.335 RESID 22 (G): H 7.390 7.390 7.396 -0.006 RESID 23 (I): N 123.300 123.300 120.878 2.422 RESID 23 (I): HA 3.875 3.875 3.950 -0.075 RESID 23 (I): C 175.400 175.400 176.552 -1.152 RESID 23 (I): CA 58.887 58.887 62.002 -3.115 RESID 23 (I): CB 35.736 35.736 38.201 -2.465 RESID 23 (I): H 7.332 7.332 7.459 -0.127 RESID 24 (S): N 125.085 125.085 121.938 3.147 RESID 24 (S): HA 4.266 4.266 4.377 -0.111 RESID 24 (S): C 175.700 175.700 174.779 0.921 RESID 24 (S): CA 59.034 59.034 61.276 -2.242 RESID 24 (S): CB 64.309 64.309 63.813 0.496 RESID 24 (S): H 8.557 8.557 8.809 -0.252 RESID 25 (S): N 121.150 121.150 111.263 9.887 RESID 25 (S): HA 3.957 3.957 4.545 -0.588 RESID 25 (S): C 176.200 176.200 174.151 2.049 RESID 25 (S): CA 62.438 62.438 59.457 2.981 RESID 25 (S): CB 62.732 62.732 64.203 -1.471 RESID 25 (S): H 8.981 8.981 7.899 1.082 RESID 26 (D): N 121.524 121.524 123.340 -1.816 RESID 26 (D): HA 4.362 4.362 4.543 -0.181 RESID 26 (D): C 178.500 178.500 178.663 -0.163 RESID 26 (D): CA 56.867 56.867 57.560 -0.693 RESID 26 (D): CB 40.125 40.125 40.715 -0.590 RESID 26 (D): H 8.651 8.651 8.658 -0.007 RESID 27 (V): N 125.741 125.741 119.098 6.643 RESID 27 (V): HA 3.446 3.446 3.529 -0.083 RESID 27 (V): C 176.800 176.800 177.750 -0.950 RESID 27 (V): CA 66.436 66.436 65.156 1.280 RESID 27 (V): CB 31.103 31.103 31.552 -0.449 RESID 27 (V): H 7.336 7.336 7.927 -0.591 RESID 28 (I): N 123.631 123.631 120.837 2.794 RESID 28 (I): HA 3.445 3.445 3.560 -0.115 RESID 28 (I): C 179.600 179.600 177.897 1.703 RESID 28 (I): CA 65.934 65.934 65.176 0.758 RESID 28 (I): CB 37.981 37.981 37.232 0.749 RESID 28 (I): H 8.363 8.363 7.226 1.137 RESID 29 (E): N 118.657 118.657 119.342 -0.685 RESID 29 (E): HA 4.360 4.360 3.741 0.619 RESID 29 (E): C 178.900 178.900 178.600 0.300 RESID 29 (E): CA 58.567 58.567 59.906 -1.339 RESID 29 (E): CB 29.141 29.141 29.323 -0.182 RESID 29 (E): H 7.528 7.528 8.382 -0.854 RESID 30 (K): N 123.425 123.425 117.885 5.540 RESID 30 (K): HA 4.092 4.092 3.099 0.993 RESID 30 (K): C 178.900 178.900 178.604 0.296 RESID 30 (K): CA 59.635 59.635 58.104 1.531 RESID 30 (K): CB 33.338 33.338 31.200 2.138 RESID 30 (K): H 7.829 7.829 7.293 0.536 RESID 31 (A): N 121.488 121.488 122.521 -1.033 RESID 31 (A): HA 4.332 4.332 3.889 0.443 RESID 31 (A): C 178.500 178.500 178.861 -0.361 RESID 31 (A): CA 52.830 52.830 55.095 -2.265 RESID 31 (A): CB 19.178 19.178 18.544 0.634 RESID 31 (A): H 8.515 8.515 7.965 0.550 RESID 32 (R): N 124.006 124.006 114.836 9.170 RESID 32 (R): HA 3.586 3.586 3.809 -0.223 RESID 32 (R): C 177.200 177.200 177.379 -0.179 RESID 32 (R): CA 59.300 59.300 57.627 1.673 RESID 32 (R): CB 30.580 30.580 29.871 0.709 RESID 32 (R): H 7.233 7.233 7.951 -0.718 RESID 33 (N): N 120.925 120.925 119.800 1.125 RESID 33 (N): HA 4.362 4.362 4.633 -0.271 RESID 33 (N): C 173.900 173.900 176.103 -2.203 RESID 33 (N): CA 54.461 54.461 54.771 -0.310 RESID 33 (N): CB 38.220 38.220 40.061 -1.841 RESID 33 (N): H 9.102 9.102 7.327 1.775 RESID 34 (F): N 124.992 124.992 117.293 7.699 RESID 34 (F): HA 4.315 4.315 4.650 -0.335 RESID 34 (F): C 175.800 175.800 174.972 0.828 RESID 34 (F): CA 59.642 59.642 56.698 2.944 RESID 34 (F): CB 40.256 40.256 39.758 0.498 RESID 34 (F): H 7.956 7.956 6.917 1.039 RESID 35 (K): N 131.675 131.675 117.968 13.707 RESID 35 (K): HA 4.242 4.242 3.913 0.329 RESID 35 (K): C 172.900 172.900 176.299 -3.399 RESID 35 (K): CA 55.485 55.485 56.811 -1.326 RESID 35 (K): CB 31.131 31.131 31.825 -0.694 RESID 35 (K): H 7.962 7.962 7.826 0.136 RESID 36 (I): N 129.290 129.290 122.584 6.706 RESID 36 (I): HA 4.332 4.332 4.234 0.098 RESID 36 (I): C 176.800 176.800 176.329 0.471 RESID 36 (I): CA 63.928 63.928 62.761 1.167 RESID 36 (I): CB 39.640 39.640 38.392 1.248 RESID 36 (I): H 7.790 7.790 8.600 -0.810 RESID 37 (V): N 134.011 134.011 122.165 11.846 RESID 37 (V): HA 5.391 5.391 5.010 0.381 RESID 37 (V): C 175.300 175.300 174.921 0.379 RESID 37 (V): CA 60.902 60.902 59.947 0.955 RESID 37 (V): CB 34.272 34.272 33.569 0.703 RESID 37 (V): H 8.490 8.490 8.547 -0.057 RESID 38 (T): N 129.769 129.769 123.305 6.464 RESID 38 (T): HA 5.124 5.124 5.131 -0.007 RESID 38 (T): C 173.200 173.200 173.474 -0.274 RESID 38 (T): CA 62.291 62.291 61.422 0.869 RESID 38 (T): CB 70.294 70.294 71.967 -1.673 RESID 38 (T): H 9.522 9.522 9.299 0.223 RESID 39 (E): N 131.503 131.503 124.851 6.652 RESID 39 (E): HA 5.230 5.230 5.386 -0.156 RESID 39 (E): C 174.100 174.100 174.935 -0.835 RESID 39 (E): CA 54.816 54.816 55.174 -0.358 RESID 39 (E): CB 33.580 33.580 33.304 0.276 RESID 39 (E): H 9.452 9.452 8.958 0.494 RESID 40 (V): N 129.937 129.937 121.029 8.908 RESID 40 (V): HA 4.870 4.870 5.031 -0.161 RESID 40 (V): C 175.900 175.900 174.592 1.308 RESID 40 (V): CA 60.664 60.664 59.901 0.763 RESID 40 (V): CB 35.063 35.063 35.590 -0.527 RESID 40 (V): H 9.449 9.449 9.112 0.337 RESID 41 (Q): N 129.830 129.830 124.021 5.809 RESID 41 (Q): HA 4.532 4.532 4.804 -0.272 RESID 41 (Q): C 173.100 173.100 173.423 -0.323 RESID 41 (Q): CA 55.706 55.706 54.661 1.045 RESID 41 (Q): CB 31.400 31.400 31.789 -0.389 RESID 41 (Q): H 9.051 9.051 8.591 0.460 RESID 42 (Q): N 131.520 131.520 125.861 5.659 RESID 42 (Q): HA 4.313 4.313 4.805 -0.492 RESID 42 (Q): C 173.700 173.700 174.159 -0.459 RESID 42 (Q): CA 53.975 53.975 54.482 -0.507 RESID 42 (Q): CB 30.050 30.050 32.842 -2.792 RESID 42 (Q): H 8.334 8.334 9.129 -0.795 RESID 43 (D): N 131.600 131.600 127.202 4.398 RESID 43 (D): HA 4.771 4.771 4.948 -0.177 RESID 43 (D): C 175.700 175.700 176.353 -0.653 RESID 43 (D): CA 52.764 52.764 53.651 -0.887 RESID 43 (D): CB 41.940 41.940 42.453 -0.513 RESID 43 (D): H 8.860 8.860 8.632 0.228 RESID 44 (G): N 117.374 117.374 111.793 5.581 RESID 44 (G): C 174.100 174.100 175.611 -1.511 RESID 44 (G): CA 47.653 47.653 46.828 0.825 RESID 44 (G): H 8.845 8.845 8.706 0.139 RESID 45 (Q): N 128.230 128.230 124.335 3.895 RESID 45 (Q): HA 4.496 4.496 4.199 0.297 RESID 45 (Q): C 174.400 174.400 176.348 -1.948 RESID 45 (Q): CA 55.735 55.735 57.244 -1.509 RESID 45 (Q): CB 29.921 29.921 29.298 0.623 RESID 45 (Q): H 8.973 8.973 8.495 0.478 RESID 46 (D): N 122.800 122.800 119.411 3.389 RESID 46 (D): HA 5.132 5.132 4.721 0.411 RESID 46 (D): C 174.800 174.800 175.303 -0.503 RESID 46 (D): CA 54.400 54.400 55.017 -0.617 RESID 46 (D): CB 41.648 41.648 41.979 -0.331 RESID 46 (D): H 8.025 8.025 7.968 0.057 RESID 47 (F): N 124.596 124.596 122.283 2.313 RESID 47 (F): HA 5.054 5.054 4.972 0.082 RESID 47 (F): C 176.500 176.500 173.250 3.250 RESID 47 (F): CA 57.222 57.222 57.349 -0.127 RESID 47 (F): CB 43.761 43.761 43.462 0.299 RESID 47 (F): H 9.285 9.285 8.584 0.701 RESID 48 (T): N 120.954 120.954 122.409 -1.455 RESID 48 (T): HA 4.843 4.843 5.036 -0.193 RESID 48 (T): C 172.800 172.800 171.991 0.809 RESID 48 (T): CA 63.213 63.213 61.419 1.794 RESID 48 (T): CB 69.966 69.966 70.880 -0.914 RESID 48 (T): H 8.777 8.777 8.003 0.774 RESID 49 (W): N 134.260 134.260 131.185 3.075 RESID 49 (W): HA 5.077 5.077 5.034 0.043 RESID 49 (W): C 175.900 175.900 173.705 2.195 RESID 49 (W): CA 57.930 57.930 53.869 4.061 RESID 49 (W): CB 32.726 32.726 30.788 1.938 RESID 49 (W): H 9.841 9.841 9.467 0.374 RESID 50 (S): N 130.865 130.865 124.130 6.735 RESID 50 (S): HA 6.292 6.292 5.184 1.108 RESID 50 (S): C 172.300 172.300 173.014 -0.714 RESID 50 (S): CA 57.437 57.437 56.438 0.999 RESID 50 (S): CB 65.922 65.922 64.425 1.497 RESID 50 (S): H 9.602 9.602 9.472 0.130 RESID 51 (Q): N 124.467 124.467 127.807 -3.340 RESID 51 (Q): HA 5.247 5.247 4.653 0.594 RESID 51 (Q): C 174.700 174.700 174.504 0.196 RESID 51 (Q): CA 57.100 57.100 54.730 2.370 RESID 51 (Q): CB 28.600 28.600 32.101 -3.501 RESID 51 (Q): H 9.078 9.078 8.843 0.235 RESID 52 (H): N 125.488 125.488 123.387 2.101 RESID 52 (H): HA 5.565 5.565 5.412 0.153 RESID 52 (H): C 174.300 174.300 175.299 -0.999 RESID 52 (H): CA 54.540 54.540 53.264 1.276 RESID 52 (H): CB 29.703 29.703 30.676 -0.973 RESID 52 (H): H 9.684 9.684 8.640 1.044 RESID 53 (Y): N 123.991 123.991 123.991 0.000 RESID 53 (Y): HA 5.322 5.322 4.660 0.662 RESID 53 (Y): C 174.200 174.200 176.152 -1.952 RESID 53 (Y): CA 55.560 55.560 57.577 -2.017 RESID 53 (Y): CB 40.468 40.468 36.521 3.947 RESID 53 (Y): H 8.636 8.636 7.638 0.998 RESID 54 (S): N 120.406 120.406 120.642 -0.236 RESID 54 (S): HA 2.571 2.571 4.037 -1.466 RESID 54 (S): C 173.700 173.700 175.016 -1.316 RESID 54 (S): CA 60.977 60.977 58.672 2.305 RESID 54 (S): CB 63.148 63.148 61.636 1.512 RESID 54 (S): H 8.333 8.333 9.081 -0.748 RESID 55 (G): N 112.039 112.039 107.924 4.115 RESID 55 (G): C 175.200 175.200 175.255 -0.055 RESID 55 (G): CA 45.907 45.907 45.475 0.432 RESID 55 (G): H 8.451 8.451 8.114 0.337 RESID 56 (G): N 109.789 109.789 108.276 1.513 RESID 56 (G): C 174.500 174.500 173.907 0.593 RESID 56 (G): CA 46.420 46.420 45.036 1.384 RESID 56 (G): H 8.021 8.021 8.259 -0.238 RESID 57 (H): N 118.585 118.585 117.302 1.283 RESID 57 (H): HA 4.485 4.485 4.589 -0.104 RESID 57 (H): C 173.700 173.700 172.298 1.402 RESID 57 (H): CA 56.141 56.141 55.393 0.748 RESID 57 (H): CB 29.904 29.904 31.819 -1.915 RESID 57 (H): H 6.274 6.274 7.481 -1.207 RESID 58 (T): N 120.326 120.326 118.657 1.669 RESID 58 (T): HA 5.489 5.489 5.341 0.148 RESID 58 (T): C 173.500 173.500 173.316 0.184 RESID 58 (T): CA 61.950 61.950 60.792 1.158 RESID 58 (T): CB 72.461 72.461 70.832 1.629 RESID 58 (T): H 8.588 8.588 7.558 1.030 RESID 59 (M): N 129.782 129.782 123.682 6.100 RESID 59 (M): HA 5.008 5.008 4.972 0.036 RESID 59 (M): C 173.900 173.900 173.707 0.193 RESID 59 (M): CA 55.106 55.106 53.463 1.643 RESID 59 (M): CB 36.583 36.583 36.557 0.026 RESID 59 (M): H 9.136 9.136 9.079 0.057 RESID 60 (T): N 123.344 123.344 112.100 11.244 RESID 60 (T): HA 5.103 5.103 4.859 0.244 RESID 60 (T): C 172.600 172.600 173.465 -0.865 RESID 60 (T): CA 62.397 62.397 60.844 1.553 RESID 60 (T): CB 71.632 71.632 71.882 -0.250 RESID 60 (T): H 8.751 8.751 8.277 0.474 RESID 61 (N): N 127.403 127.403 121.929 5.474 RESID 61 (N): HA 5.181 5.181 5.139 0.042 RESID 61 (N): C 172.400 172.400 173.920 -1.520 RESID 61 (N): CA 53.013 53.013 53.115 -0.102 RESID 61 (N): CB 45.679 45.679 42.180 3.499 RESID 61 (N): H 8.913 8.913 9.074 -0.161 RESID 62 (K): N 123.956 123.956 124.586 -0.630 RESID 62 (K): HA 5.488 5.488 5.577 -0.089 RESID 62 (K): C 174.800 174.800 175.426 -0.626 RESID 62 (K): CA 55.258 55.258 55.402 -0.144 RESID 62 (K): CB 36.290 36.290 35.473 0.817 RESID 62 (K): H 9.274 9.274 8.275 0.999 RESID 63 (F): N 117.353 117.353 121.334 -3.981 RESID 63 (F): HA 4.956 4.956 5.072 -0.116 RESID 63 (F): C 172.500 172.500 172.641 -0.141 RESID 63 (F): CA 56.417 56.417 56.708 -0.291 RESID 63 (F): CB 41.298 41.298 41.483 -0.185 RESID 63 (F): H 8.315 8.315 8.729 -0.414 RESID 64 (T): N 120.981 120.981 116.418 4.563 RESID 64 (T): HA 5.497 5.497 4.689 0.808 RESID 64 (T): C 175.500 175.500 174.046 1.454 RESID 64 (T): CA 61.318 61.318 61.940 -0.622 RESID 64 (T): CB 72.186 72.186 69.559 2.627 RESID 64 (T): H 8.034 8.034 8.548 -0.514 RESID 65 (V): N 130.369 130.369 127.161 3.208 RESID 65 (V): HA 3.998 3.998 3.862 0.136 RESID 65 (V): C 176.800 176.800 176.695 0.105 RESID 65 (V): CA 64.724 64.724 63.810 0.914 RESID 65 (V): CB 32.150 32.150 32.644 -0.494 RESID 65 (V): H 9.239 9.239 8.462 0.777 RESID 66 (G): N 113.765 113.765 116.039 -2.274 RESID 66 (G): C 173.200 173.200 173.062 0.138 RESID 66 (G): CA 45.457 45.457 45.103 0.354 RESID 66 (G): H 9.180 9.180 8.892 0.288 RESID 67 (K): N 122.870 122.870 120.411 2.459 RESID 67 (K): HA 4.714 4.714 4.679 0.035 RESID 67 (K): C 174.600 174.600 175.254 -0.654 RESID 67 (K): CA 54.445 54.445 54.932 -0.487 RESID 67 (K): CB 36.184 36.184 35.155 1.029 RESID 67 (K): H 7.909 7.909 7.676 0.233 RESID 68 (E): N 129.229 129.229 124.102 5.127 RESID 68 (E): HA 4.243 4.243 4.661 -0.418 RESID 68 (E): C 176.600 176.600 176.364 0.236 RESID 68 (E): CA 58.298 58.298 54.845 3.453 RESID 68 (E): CB 30.363 30.363 31.240 -0.877 RESID 68 (E): H 8.809 8.809 8.700 0.108 RESID 69 (S): N 125.649 125.649 117.653 7.996 RESID 69 (S): HA 5.017 5.017 4.119 0.898 RESID 69 (S): C 171.300 171.300 173.169 -1.869 RESID 69 (S): CA 58.046 58.046 58.818 -0.771 RESID 69 (S): CB 67.030 67.030 62.448 4.582 RESID 69 (S): H 9.112 9.112 9.274 -0.162 RESID 70 (N): N 124.967 124.967 115.781 9.186 RESID 70 (N): HA 4.917 4.917 4.957 -0.040 RESID 70 (N): C 173.400 173.400 174.680 -1.280 RESID 70 (N): CA 53.750 53.750 53.636 0.114 RESID 70 (N): CB 39.351 39.351 40.176 -0.825 RESID 70 (N): H 8.750 8.750 8.535 0.215 RESID 71 (I): N 129.158 129.158 120.413 8.745 RESID 71 (I): HA 4.069 4.069 4.426 -0.357 RESID 71 (I): C 173.200 173.200 174.530 -1.330 RESID 71 (I): CA 57.377 57.377 60.616 -3.239 RESID 71 (I): CB 37.346 37.346 39.497 -2.151 RESID 71 (I): H 9.007 9.007 7.627 1.380 RESID 72 (Q): N 126.221 126.221 124.537 1.684 RESID 72 (Q): HA 5.565 5.565 5.333 0.232 RESID 72 (Q): C 176.400 176.400 175.842 0.558 RESID 72 (Q): CA 54.526 54.526 53.681 0.846 RESID 72 (Q): CB 32.467 32.467 31.672 0.795 RESID 72 (Q): H 8.980 8.980 8.518 0.462 RESID 73 (T): N 113.830 113.830 111.826 2.004 RESID 73 (T): HA 4.500 4.500 4.192 0.308 RESID 73 (T): C 176.900 176.900 174.986 1.914 RESID 73 (T): CA 60.560 60.560 60.138 0.422 RESID 73 (T): CB 69.884 69.884 70.040 -0.156 RESID 73 (T): H 8.747 8.747 8.198 0.549 RESID 74 (M): N 123.527 123.527 118.477 5.050 RESID 74 (M): HA 4.233 4.233 4.239 -0.006 RESID 74 (M): C 177.900 177.900 176.675 1.225 RESID 74 (M): CA 59.644 59.644 57.201 2.443 RESID 74 (M): CB 33.366 33.366 32.761 0.605 RESID 74 (M): H 8.913 8.913 8.449 0.464 RESID 75 (G): N 107.692 107.692 102.155 5.537 RESID 75 (G): C 174.800 174.800 174.561 0.239 RESID 75 (G): CA 45.422 45.422 44.625 0.797 RESID 75 (G): H 8.155 8.155 7.908 0.247 RESID 76 (G): N 110.712 110.712 108.002 2.710 RESID 76 (G): C 174.400 174.400 173.984 0.416 RESID 76 (G): CA 45.613 45.613 44.647 0.966 RESID 76 (G): H 7.771 7.771 7.368 0.403 RESID 77 (K): N 124.365 124.365 121.526 2.839 RESID 77 (K): HA 4.480 4.480 4.309 0.171 RESID 77 (K): C 175.700 175.700 175.641 0.059 RESID 77 (K): CA 56.146 56.146 55.657 0.489 RESID 77 (K): CB 33.100 33.100 33.459 -0.359 RESID 77 (K): H 7.619 7.619 7.902 -0.283 RESID 78 (T): N 120.355 120.355 122.918 -2.563 RESID 78 (T): HA 5.583 5.583 5.015 0.568 RESID 78 (T): C 173.900 173.900 174.390 -0.490 RESID 78 (T): CA 61.306 61.306 63.106 -1.800 RESID 78 (T): CB 70.656 70.656 69.303 1.353 RESID 78 (T): H 8.490 8.490 8.321 0.169 RESID 79 (F): N 127.275 127.275 124.649 2.626 RESID 79 (F): HA 4.919 4.919 5.012 -0.093 RESID 79 (F): C 171.600 171.600 173.517 -1.917 RESID 79 (F): CA 55.569 55.569 54.960 0.609 RESID 79 (F): CB 39.897 39.897 41.777 -1.880 RESID 79 (F): H 9.338 9.338 8.832 0.506 RESID 80 (K): N 121.070 121.070 121.901 -0.831 RESID 80 (K): HA 4.932 4.932 4.593 0.339 RESID 80 (K): C 176.100 176.100 174.922 1.178 RESID 80 (K): CA 54.931 54.931 55.280 -0.349 RESID 80 (K): CB 34.559 34.559 31.792 2.767 RESID 80 (K): H 8.379 8.379 8.684 -0.305 RESID 81 (A): N 125.676 125.676 125.875 -0.199 RESID 81 (A): HA 4.821 4.821 4.401 0.420 RESID 81 (A): C 176.200 176.200 175.470 0.730 RESID 81 (A): CA 51.108 51.108 50.663 0.445 RESID 81 (A): CB 24.310 24.310 20.791 3.519 RESID 81 (A): H 8.874 8.874 7.608 1.266 RESID 82 (T): N 122.024 122.024 117.380 4.644 RESID 82 (T): HA 4.480 4.480 4.681 -0.201 RESID 82 (T): C 172.900 172.900 175.008 -2.108 RESID 82 (T): CA 61.874 61.874 62.029 -0.154 RESID 82 (T): CB 68.955 68.955 68.771 0.184 RESID 82 (T): H 8.941 8.941 8.365 0.576 RESID 83 (V): N 133.618 133.618 128.455 5.163 RESID 83 (V): HA 3.740 3.740 4.313 -0.573 RESID 83 (V): C 175.200 175.200 175.691 -0.491 RESID 83 (V): CA 62.410 62.410 62.875 -0.465 RESID 83 (V): CB 32.277 32.277 32.001 0.276 RESID 83 (V): H 9.570 9.570 8.171 1.399 RESID 84 (Q): N 127.425 127.425 123.609 3.816 RESID 84 (Q): HA 4.921 4.921 4.853 0.068 RESID 84 (Q): C 174.400 174.400 174.670 -0.270 RESID 84 (Q): CA 54.058 54.058 53.891 0.167 RESID 84 (Q): CB 31.331 31.331 32.795 -1.464 RESID 84 (Q): H 8.283 8.283 8.181 0.102 RESID 85 (M): N 122.734 122.734 121.465 1.269 RESID 85 (M): HA 5.556 5.556 5.190 0.366 RESID 85 (M): C 175.500 175.500 176.461 -0.961 RESID 85 (M): CA 54.611 54.611 55.175 -0.564 RESID 85 (M): CB 35.819 35.819 34.164 1.655 RESID 85 (M): H 8.776 8.776 8.626 0.150 RESID 86 (E): N 129.873 129.873 123.635 6.238 RESID 86 (E): HA 4.642 4.642 4.632 0.010 RESID 86 (E): C 177.000 177.000 176.912 0.088 RESID 86 (E): CA 54.885 54.885 55.871 -0.986 RESID 86 (E): CB 31.464 31.464 29.633 1.831 RESID 86 (E): H 9.093 9.093 9.009 0.084 RESID 87 (G): N 120.820 120.820 110.172 10.648 RESID 87 (G): C 175.300 175.300 174.993 0.307 RESID 87 (G): CA 47.818 47.818 45.200 2.618 RESID 87 (G): H 9.251 9.251 8.400 0.851 RESID 88 (G): N 112.669 112.669 106.211 6.458 RESID 88 (G): C 172.900 172.900 174.213 -1.313 RESID 88 (G): CA 45.475 45.475 44.670 0.805 RESID 88 (G): H 8.723 8.723 8.292 0.431 RESID 89 (K): N 122.617 122.617 122.870 -0.253 RESID 89 (K): HA 5.050 5.050 4.965 0.085 RESID 89 (K): C 175.900 175.900 175.595 0.305 RESID 89 (K): CA 55.100 55.100 56.461 -1.361 RESID 89 (K): CB 34.705 34.705 33.915 0.790 RESID 89 (K): H 7.883 7.883 7.456 0.427 RESID 90 (L): N 125.886 125.886 121.960 3.926 RESID 90 (L): HA 4.906 4.906 5.509 -0.603 RESID 90 (L): C 176.800 176.800 175.681 1.119 RESID 90 (L): CA 54.128 54.128 53.433 0.695 RESID 90 (L): CB 42.990 42.990 45.404 -2.414 RESID 90 (L): H 9.062 9.062 8.178 0.884 RESID 91 (V): N 123.500 123.500 123.345 0.155 RESID 91 (V): HA 4.798 4.798 5.046 -0.248 RESID 91 (V): C 175.000 175.000 173.827 1.173 RESID 91 (V): CA 61.176 61.176 59.596 1.580 RESID 91 (V): CB 35.762 35.762 35.253 0.509 RESID 91 (V): H 8.791 8.791 8.544 0.247 RESID 92 (V): N 125.622 125.622 120.043 5.579 RESID 92 (V): HA 4.360 4.360 4.644 -0.284 RESID 92 (V): C 172.800 172.800 174.043 -1.243 RESID 92 (V): CA 59.785 59.785 59.327 0.458 RESID 92 (V): CB 35.409 35.409 35.372 0.037 RESID 92 (V): H 8.477 8.477 8.462 0.015 RESID 93 (N): N 124.962 124.962 119.847 5.115 RESID 93 (N): HA 5.363 5.363 5.183 0.180 RESID 93 (N): C 173.000 173.000 173.983 -0.983 RESID 93 (N): CA 53.380 53.380 52.630 0.750 RESID 93 (N): CB 42.652 42.652 40.724 1.928 RESID 93 (N): H 8.104 8.104 8.434 -0.330 RESID 94 (F): N 125.723 125.723 122.692 3.031 RESID 94 (F): HA 5.369 5.369 4.940 0.429 RESID 94 (F): CA 53.724 53.724 55.789 -2.065 RESID 94 (F): CB 39.300 39.300 39.860 -0.560 RESID 94 (F): H 9.053 9.053 9.217 -0.164 RESID 95 (P): HA 4.339 4.339 4.475 -0.136 RESID 95 (P): CA 65.861 65.861 64.936 0.925 RESID 95 (P): CB 30.636 30.636 32.159 -1.523 RESID 96 (N): N 121.150 121.150 114.859 6.291 RESID 96 (N): HA 4.537 4.537 4.921 -0.384 RESID 96 (N): C 173.100 173.100 173.078 0.022 RESID 96 (N): CA 54.211 54.211 52.907 1.304 RESID 96 (N): CB 39.730 39.730 39.469 0.261 RESID 96 (N): H 7.779 7.779 8.662 -0.883 RESID 97 (Y): N 118.785 118.785 121.366 -2.581 RESID 97 (Y): HA 5.081 5.081 5.201 -0.120 RESID 97 (Y): C 173.100 173.100 173.470 -0.370 RESID 97 (Y): CA 59.513 59.513 57.612 1.901 RESID 97 (Y): CB 43.200 43.200 41.461 1.739 RESID 97 (Y): H 7.914 7.914 7.538 0.376 RESID 98 (H): N 129.852 129.852 125.501 4.351 RESID 98 (H): HA 5.271 5.271 5.440 -0.169 RESID 98 (H): C 171.800 171.800 172.192 -0.392 RESID 98 (H): CA 54.033 54.033 54.273 -0.240 RESID 98 (H): CB 32.630 32.630 33.871 -1.241 RESID 98 (H): H 7.844 7.844 8.597 -0.753 RESID 99 (Q): N 128.968 128.968 120.495 8.473 RESID 99 (Q): HA 5.387 5.387 4.432 0.955 RESID 99 (Q): C 174.800 174.800 173.553 1.247 RESID 99 (Q): CA 54.544 54.544 54.231 0.313 RESID 99 (Q): CB 32.463 32.463 33.151 -0.688 RESID 99 (Q): H 7.985 7.985 8.431 -0.446 RESID 100 (T): N 117.419 117.419 116.296 1.123 RESID 100 (T): HA 5.580 5.580 5.085 0.495 RESID 100 (T): C 174.200 174.200 173.431 0.769 RESID 100 (T): CA 59.808 59.808 61.701 -1.893 RESID 100 (T): CB 71.927 71.927 71.979 -0.052 RESID 100 (T): H 8.740 8.740 8.319 0.421 RESID 101 (S): N 119.338 119.338 119.964 -0.626 RESID 101 (S): HA 5.451 5.451 4.973 0.478 RESID 101 (S): C 172.600 172.600 172.172 0.428 RESID 101 (S): CA 57.920 57.920 57.693 0.227 RESID 101 (S): CB 66.137 66.137 66.264 -0.127 RESID 101 (S): H 8.624 8.624 8.897 -0.273 RESID 102 (E): N 127.385 127.385 123.165 4.220 RESID 102 (E): HA 4.970 4.970 5.002 -0.032 RESID 102 (E): C 172.700 172.700 174.118 -1.418 RESID 102 (E): CA 55.405 55.405 54.997 0.408 RESID 102 (E): CB 34.797 34.797 34.350 0.447 RESID 102 (E): H 9.138 9.138 9.178 -0.040 RESID 103 (I): N 127.226 127.226 124.385 2.841 RESID 103 (I): HA 4.974 4.974 4.753 0.221 RESID 103 (I): C 176.400 176.400 174.400 2.000 RESID 103 (I): CA 57.479 57.479 60.083 -2.604 RESID 103 (I): CB 35.168 35.168 39.278 -4.110 RESID 103 (I): H 8.398 8.398 8.574 -0.176 RESID 104 (V): N 132.916 132.916 129.783 3.133 RESID 104 (V): HA 4.201 4.201 4.459 -0.258 RESID 104 (V): C 177.200 177.200 175.669 1.531 RESID 104 (V): CA 61.414 61.414 60.823 0.591 RESID 104 (V): CB 33.442 33.442 33.042 0.400 RESID 104 (V): H 9.104 9.104 9.021 0.083 RESID 105 (G): N 122.576 122.576 117.718 4.858 RESID 105 (G): C 174.200 174.200 174.688 -0.488 RESID 105 (G): CA 47.818 47.818 46.838 0.980 RESID 105 (G): H 9.235 9.235 8.965 0.270 RESID 106 (D): N 124.955 124.955 124.934 0.021 RESID 106 (D): HA 4.606 4.606 4.944 -0.338 RESID 106 (D): C 174.000 174.000 175.699 -1.699 RESID 106 (D): CA 54.706 54.706 54.009 0.697 RESID 106 (D): CB 41.696 41.696 42.134 -0.438 RESID 106 (D): H 8.664 8.664 8.398 0.266 RESID 107 (K): N 119.046 119.046 120.316 -1.270 RESID 107 (K): HA 5.042 5.042 5.217 -0.175 RESID 107 (K): C 174.200 174.200 174.967 -0.767 RESID 107 (K): CA 54.812 54.812 53.926 0.886 RESID 107 (K): CB 35.448 35.448 34.681 0.767 RESID 107 (K): H 7.757 7.757 8.028 -0.271 RESID 108 (L): N 125.560 125.560 122.599 2.961 RESID 108 (L): HA 4.617 4.617 4.984 -0.367 RESID 108 (L): C 175.100 175.100 174.919 0.181 RESID 108 (L): CA 54.612 54.612 53.919 0.693 RESID 108 (L): CB 42.900 42.900 43.764 -0.864 RESID 108 (L): H 8.504 8.504 8.859 -0.355 RESID 109 (V): N 134.150 134.150 124.220 9.930 RESID 109 (V): HA 4.699 4.699 5.261 -0.562 RESID 109 (V): C 175.800 175.800 173.710 2.090 RESID 109 (V): CA 62.412 62.412 59.243 3.169 RESID 109 (V): CB 34.000 34.000 36.184 -2.184 RESID 109 (V): H 9.661 9.661 9.025 0.636 RESID 110 (E): N 132.115 132.115 128.141 3.974 RESID 110 (E): HA 5.563 5.563 5.002 0.561 RESID 110 (E): C 175.000 175.000 174.083 0.917 RESID 110 (E): CA 54.517 54.517 53.815 0.702 RESID 110 (E): CB 34.417 34.417 34.174 0.243 RESID 110 (E): H 9.243 9.243 8.503 0.740 RESID 111 (V): N 128.353 128.353 123.477 4.876 RESID 111 (V): HA 4.678 4.678 4.661 0.017 RESID 111 (V): C 175.500 175.500 173.818 1.682 RESID 111 (V): CA 62.180 62.180 61.098 1.082 RESID 111 (V): CB 34.272 34.272 34.130 0.142 RESID 111 (V): H 8.723 8.723 8.578 0.145 RESID 112 (S): N 128.718 128.718 125.828 2.890 RESID 112 (S): HA 5.382 5.382 4.868 0.514 RESID 112 (S): C 172.500 172.500 173.298 -0.798 RESID 112 (S): CA 58.381 58.381 57.516 0.865 RESID 112 (S): CB 66.624 66.624 65.680 0.944 RESID 112 (S): H 9.137 9.137 9.195 -0.058 RESID 113 (T): N 122.067 122.067 116.570 5.497 RESID 113 (T): HA 5.643 5.643 5.208 0.435 RESID 113 (T): C 174.300 174.300 172.407 1.893 RESID 113 (T): CA 61.834 61.834 62.219 -0.385 RESID 113 (T): CB 72.460 72.460 71.846 0.614 RESID 113 (T): H 9.179 9.179 9.017 0.162 RESID 114 (I): N 130.719 130.719 126.708 4.011 RESID 114 (I): HA 4.560 4.560 5.126 -0.566 RESID 114 (I): C 176.400 176.400 176.226 0.174 RESID 114 (I): CA 60.737 60.737 58.945 1.792 RESID 114 (I): CB 42.081 42.081 41.344 0.737 RESID 114 (I): H 8.711 8.711 9.037 -0.326 RESID 115 (G): N 118.119 118.119 119.550 -1.431 RESID 115 (G): C 175.300 175.300 174.997 0.303 RESID 115 (G): CA 47.792 47.792 46.302 1.490 RESID 115 (G): H 8.419 8.419 9.389 -0.970 RESID 116 (G): N 112.124 112.124 107.021 5.103 RESID 116 (G): C 175.200 175.200 174.084 1.116 RESID 116 (G): CA 45.360 45.360 45.053 0.306 RESID 116 (G): H 8.532 8.532 8.395 0.137 RESID 117 (V): N 127.447 127.447 120.869 6.578 RESID 117 (V): HA 4.217 4.217 4.485 -0.268 RESID 117 (V): C 173.900 173.900 174.875 -0.975 RESID 117 (V): CA 63.006 63.006 60.262 2.744 RESID 117 (V): CB 33.387 33.387 34.048 -0.661 RESID 117 (V): H 8.396 8.396 8.105 0.291 RESID 118 (T): N 126.688 126.688 124.619 2.069 RESID 118 (T): HA 5.305 5.305 4.781 0.524 RESID 118 (T): C 173.100 173.100 173.721 -0.621 RESID 118 (T): CA 61.985 61.985 61.910 0.075 RESID 118 (T): CB 70.845 70.845 69.383 1.462 RESID 118 (T): H 8.712 8.712 8.481 0.231 RESID 119 (Y): N 135.210 135.210 124.372 10.838 RESID 119 (Y): HA 4.983 4.983 4.501 0.482 RESID 119 (Y): C 172.900 172.900 173.079 -0.179 RESID 119 (Y): CA 55.429 55.429 56.557 -1.128 RESID 119 (Y): CB 42.139 42.139 41.510 0.629 RESID 119 (Y): H 9.615 9.615 8.090 1.525 RESID 120 (E): N 127.423 127.423 128.884 -1.461 RESID 120 (E): HA 5.040 5.040 4.674 0.366 RESID 120 (E): C 173.100 173.100 174.209 -1.109 RESID 120 (E): CA 53.327 53.327 55.517 -2.190 RESID 120 (E): CB 34.090 34.090 30.927 3.163 RESID 120 (E): H 6.860 6.860 8.274 -1.414 RESID 121 (R): N 125.228 125.228 121.151 4.077 RESID 121 (R): HA 4.712 4.712 4.595 0.117 RESID 121 (R): C 174.200 174.200 174.926 -0.726 RESID 121 (R): CA 55.184 55.184 51.820 3.364 RESID 121 (R): CB 36.024 36.024 32.725 3.299 RESID 121 (R): H 8.895 8.895 8.785 0.110 RESID 122 (V): N 130.918 130.918 119.893 11.025 RESID 122 (V): HA 4.935 4.935 5.171 -0.236 RESID 122 (V): C 176.400 176.400 175.189 1.211 RESID 122 (V): CA 61.539 61.539 60.317 1.222 RESID 122 (V): CB 33.882 33.882 34.608 -0.727 RESID 122 (V): H 8.855 8.855 8.549 0.306 RESID 123 (S): N 126.358 126.358 117.157 9.201 RESID 123 (S): HA 5.330 5.330 5.173 0.157 RESID 123 (S): C 172.500 172.500 172.274 0.226 RESID 123 (S): CA 57.592 57.592 56.957 0.635 RESID 123 (S): CB 65.772 65.772 66.198 -0.426 RESID 123 (S): H 9.642 9.642 9.090 0.552 RESID 124 (K): N 128.123 128.123 121.556 6.567 RESID 124 (K): HA 4.718 4.718 4.911 -0.193 RESID 124 (K): C 175.200 175.200 176.357 -1.157 RESID 124 (K): CA 55.016 55.016 54.670 0.346 RESID 124 (K): CB 33.952 33.952 34.297 -0.345 RESID 124 (K): H 8.846 8.846 8.972 -0.126 RESID 125 (R): N 127.454 127.454 126.337 1.117 RESID 125 (R): HA 4.122 4.122 4.808 -0.686 RESID 125 (R): C 176.500 176.500 175.806 0.694 RESID 125 (R): CA 58.097 58.097 56.925 1.172 RESID 125 (R): CB 31.178 31.178 31.430 -0.252 RESID 125 (R): H 9.107 9.107 8.379 0.728 RESID 126 (L): N 131.025 131.025 116.961 14.064 RESID 126 (L): HA 4.393 4.393 4.671 -0.278 RESID 126 (L): C 176.300 176.300 175.457 0.843 RESID 126 (L): CA 54.829 54.829 54.319 0.510 RESID 126 (L): CB 43.716 43.716 42.016 1.700 RESID 126 (L): H 9.229 9.229 8.376 0.853 N HA C CA CB H RESID 3 (T): -6.303 -0.269 0.219 -1.126 0.708 -0.875 RESID 4 (G): 4.643 ----- -1.428 -0.075 ----- 0.370 RESID 5 (K): 0.496 -0.047 0.632 0.877 0.303 0.245 RESID 6 (F): 3.690 0.403 -0.530 -0.769 -0.141 0.422 RESID 7 (E): 4.543 0.309 0.433 -0.660 1.878 0.286 RESID 8 (M): 5.725 -0.621 -1.552 5.988 0.167 -0.163 RESID 9 (E): 3.568 0.065 0.674 0.917 3.536 1.864 RESID 10 (S): 0.917 0.257 -1.972 -1.530 1.759 0.532 RESID 11 (E): -6.699 0.811 -0.085 -1.315 -0.339 0.137 RESID 12 (K): -3.065 0.121 -1.393 0.286 3.974 0.098 RESID 13 (N): -2.099 0.350 -0.687 -0.397 -1.095 -0.056 RESID 14 (Y): 4.936 -0.194 -1.350 2.777 2.359 0.099 RESID 15 (D): 0.995 -0.550 -0.209 1.764 1.459 0.582 RESID 16 (E): -0.523 -0.157 -0.017 0.276 0.697 0.787 RESID 17 (F): -1.724 -0.014 -0.516 0.357 2.415 -0.158 RESID 18 (M): 0.176 0.190 0.065 -0.195 0.419 -0.034 RESID 19 (K): -2.324 -0.397 0.875 0.745 0.231 -0.593 RESID 20 (L): 5.807 0.036 -1.054 0.318 0.272 -0.806 RESID 21 (L): 4.941 0.073 -1.716 -0.514 1.626 -0.061 RESID 22 (G): 2.342 ----- 0.321 1.335 ----- -0.006 RESID 23 (I): 2.422 -0.075 -1.152 -3.115 -2.465 -0.127 RESID 24 (S): 3.147 -0.111 0.921 -2.242 0.496 -0.252 RESID 25 (S): 9.887 -0.588 2.049 2.981 -1.471 1.082 RESID 26 (D): -1.816 -0.181 -0.163 -0.693 -0.590 -0.007 RESID 27 (V): 6.643 -0.083 -0.950 1.280 -0.449 -0.591 RESID 28 (I): 2.794 -0.115 1.703 0.758 0.749 1.137 RESID 29 (E): -0.685 0.619 0.300 -1.339 -0.182 -0.854 RESID 30 (K): 5.540 0.993 0.296 1.531 2.138 0.536 RESID 31 (A): -1.033 0.443 -0.361 -2.265 0.634 0.550 RESID 32 (R): 9.170 -0.223 -0.179 1.673 0.709 -0.718 RESID 33 (N): 1.125 -0.271 -2.203 -0.310 -1.841 1.775 RESID 34 (F): 7.699 -0.335 0.828 2.944 0.498 1.039 RESID 35 (K): 13.707 0.329 -3.399 -1.326 -0.694 0.136 RESID 36 (I): 6.706 0.098 0.471 1.167 1.248 -0.810 RESID 37 (V): 11.846 0.381 0.379 0.955 0.703 -0.057 RESID 38 (T): 6.464 -0.007 -0.274 0.869 -1.673 0.223 RESID 39 (E): 6.652 -0.156 -0.835 -0.358 0.276 0.494 RESID 40 (V): 8.908 -0.161 1.308 0.763 -0.527 0.337 RESID 41 (Q): 5.809 -0.272 -0.323 1.045 -0.389 0.460 RESID 42 (Q): 5.659 -0.492 -0.459 -0.507 -2.792 -0.795 RESID 43 (D): 4.398 -0.177 -0.653 -0.887 -0.513 0.228 RESID 44 (G): 5.581 ----- -1.511 0.825 ----- 0.139 RESID 45 (Q): 3.895 0.297 -1.948 -1.509 0.623 0.478 RESID 46 (D): 3.389 0.411 -0.503 -0.617 -0.331 0.057 RESID 47 (F): 2.313 0.082 3.250 -0.127 0.299 0.701 RESID 48 (T): -1.455 -0.193 0.809 1.794 -0.914 0.774 RESID 49 (W): 3.075 0.043 2.195 4.061 1.938 0.374 RESID 50 (S): 6.735 1.108 -0.714 0.999 1.497 0.130 RESID 51 (Q): -3.340 0.594 0.196 2.370 -3.501 0.235 RESID 52 (H): 2.101 0.153 -0.999 1.276 -0.973 1.044 RESID 53 (Y): 0.000 0.662 -1.952 -2.017 3.947 0.998 RESID 54 (S): -0.236 -1.466 -1.316 2.305 1.512 -0.748 RESID 55 (G): 4.115 ----- -0.055 0.432 ----- 0.337 RESID 56 (G): 1.513 ----- 0.593 1.384 ----- -0.238 RESID 57 (H): 1.283 -0.104 1.402 0.748 -1.915 -1.207 RESID 58 (T): 1.669 0.148 0.184 1.158 1.629 1.030 RESID 59 (M): 6.100 0.036 0.193 1.643 0.026 0.057 RESID 60 (T): 11.244 0.244 -0.865 1.553 -0.250 0.474 RESID 61 (N): 5.474 0.042 -1.520 -0.102 3.499 -0.161 RESID 62 (K): -0.630 -0.089 -0.626 -0.144 0.817 0.999 RESID 63 (F): -3.981 -0.116 -0.141 -0.291 -0.185 -0.414 RESID 64 (T): 4.563 0.808 1.454 -0.622 2.627 -0.514 RESID 65 (V): 3.208 0.136 0.105 0.914 -0.494 0.777 RESID 66 (G): -2.274 ----- 0.138 0.354 ----- 0.288 RESID 67 (K): 2.459 0.035 -0.654 -0.487 1.029 0.233 RESID 68 (E): 5.127 -0.418 0.236 3.453 -0.877 0.108 RESID 69 (S): 7.996 0.898 -1.869 -0.771 4.582 -0.162 RESID 70 (N): 9.186 -0.040 -1.280 0.114 -0.825 0.215 RESID 71 (I): 8.745 -0.357 -1.330 -3.239 -2.151 1.380 RESID 72 (Q): 1.684 0.232 0.558 0.846 0.795 0.462 RESID 73 (T): 2.004 0.308 1.914 0.422 -0.156 0.549 RESID 74 (M): 5.050 -0.006 1.225 2.443 0.605 0.464 RESID 75 (G): 5.537 ----- 0.239 0.797 ----- 0.247 RESID 76 (G): 2.710 ----- 0.416 0.966 ----- 0.403 RESID 77 (K): 2.839 0.171 0.059 0.489 -0.359 -0.283 RESID 78 (T): -2.563 0.568 -0.490 -1.800 1.353 0.169 RESID 79 (F): 2.626 -0.093 -1.917 0.609 -1.880 0.506 RESID 80 (K): -0.831 0.339 1.178 -0.349 2.767 -0.305 RESID 81 (A): -0.199 0.420 0.730 0.445 3.519 1.266 RESID 82 (T): 4.644 -0.201 -2.108 -0.154 0.184 0.576 RESID 83 (V): 5.163 -0.573 -0.491 -0.465 0.276 1.399 RESID 84 (Q): 3.816 0.068 -0.270 0.167 -1.464 0.102 RESID 85 (M): 1.269 0.366 -0.961 -0.564 1.655 0.150 RESID 86 (E): 6.238 0.010 0.088 -0.986 1.831 0.084 RESID 87 (G): 10.648 ----- 0.307 2.618 ----- 0.851 RESID 88 (G): 6.458 ----- -1.313 0.805 ----- 0.431 RESID 89 (K): -0.253 0.085 0.305 -1.361 0.790 0.427 RESID 90 (L): 3.926 -0.603 1.119 0.695 -2.414 0.884 RESID 91 (V): 0.155 -0.248 1.173 1.580 0.509 0.247 RESID 92 (V): 5.579 -0.284 -1.243 0.458 0.037 0.015 RESID 93 (N): 5.115 0.180 -0.983 0.750 1.928 -0.330 RESID 94 (F): 3.031 0.429 ----- -2.065 -0.560 -0.164 RESID 95 (P): ----- -0.136 ----- 0.925 -1.523 ----- RESID 96 (N): 6.291 -0.384 0.022 1.304 0.261 -0.883 RESID 97 (Y): -2.581 -0.120 -0.370 1.901 1.739 0.376 RESID 98 (H): 4.351 -0.169 -0.392 -0.240 -1.241 -0.753 RESID 99 (Q): 8.473 0.955 1.247 0.313 -0.688 -0.446 RESID 100 (T): 1.123 0.495 0.769 -1.893 -0.052 0.421 RESID 101 (S): -0.626 0.478 0.428 0.227 -0.127 -0.273 RESID 102 (E): 4.220 -0.032 -1.418 0.408 0.447 -0.040 RESID 103 (I): 2.841 0.221 2.000 -2.604 -4.110 -0.176 RESID 104 (V): 3.133 -0.258 1.531 0.591 0.400 0.083 RESID 105 (G): 4.858 ----- -0.488 0.980 ----- 0.270 RESID 106 (D): 0.021 -0.338 -1.699 0.697 -0.438 0.266 RESID 107 (K): -1.270 -0.175 -0.767 0.886 0.767 -0.271 RESID 108 (L): 2.961 -0.367 0.181 0.693 -0.864 -0.355 RESID 109 (V): 9.930 -0.562 2.090 3.169 -2.184 0.636 RESID 110 (E): 3.974 0.561 0.917 0.702 0.243 0.740 RESID 111 (V): 4.876 0.017 1.682 1.082 0.142 0.145 RESID 112 (S): 2.890 0.514 -0.798 0.865 0.944 -0.058 RESID 113 (T): 5.497 0.435 1.893 -0.385 0.614 0.162 RESID 114 (I): 4.011 -0.566 0.174 1.792 0.737 -0.326 RESID 115 (G): -1.431 ----- 0.303 1.490 ----- -0.970 RESID 116 (G): 5.103 ----- 1.116 0.306 ----- 0.137 RESID 117 (V): 6.578 -0.268 -0.975 2.744 -0.661 0.291 RESID 118 (T): 2.069 0.524 -0.621 0.075 1.462 0.231 RESID 119 (Y): 10.838 0.482 -0.179 -1.128 0.629 1.525 RESID 120 (E): -1.461 0.366 -1.109 -2.190 3.163 -1.414 RESID 121 (R): 4.077 0.117 -0.726 3.364 3.299 0.110 RESID 122 (V): 11.025 -0.236 1.211 1.222 -0.727 0.306 RESID 123 (S): 9.201 0.157 0.226 0.635 -0.426 0.552 RESID 124 (K): 6.567 -0.193 -1.157 0.346 -0.345 -0.126 RESID 125 (R): 1.117 -0.686 0.694 1.172 -0.252 0.728 RESID 126 (L): 14.064 -0.278 0.843 0.510 1.700 0.853 DATA CS_STAT_INFO N RMS: 5.257 ppm Count: 124 Average Difference: -3.482 +/- 3.954 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 138 Average Difference: -0.067 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 123 Average Difference: 0.117 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 125 Average Difference: -0.453 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 112 Average Difference: -0.348 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 124 Average Difference: -0.199 +/- 0.593 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 120.418 0.686 RESID 2 (F): HA 4.290 4.290 4.753 -0.463 RESID 2 (F): C 173.700 173.700 175.762 -2.062 RESID 2 (F): CA 60.231 60.231 56.949 3.282 RESID 2 (F): CB 41.500 41.500 39.521 1.979 RESID 2 (F): H 9.313 9.313 9.832 -0.519 RESID 3 (T): N 112.612 112.612 116.920 -4.308 RESID 3 (T): HA 3.978 3.978 4.261 -0.283 RESID 3 (T): C 175.000 175.000 175.273 -0.273 RESID 3 (T): CA 63.715 63.715 64.691 -0.976 RESID 3 (T): CB 70.053 70.053 69.338 0.715 RESID 3 (T): H 7.116 7.116 7.887 -0.771 RESID 4 (G): N 118.625 118.625 112.084 6.541 RESID 4 (G): C 169.800 169.800 171.536 -1.736 RESID 4 (G): CA 45.460 45.460 44.723 0.737 RESID 4 (G): H 8.988 8.988 8.599 0.389 RESID 5 (K): N 122.048 122.048 121.170 0.878 RESID 5 (K): HA 5.150 5.150 5.317 -0.167 RESID 5 (K): C 174.400 174.400 174.225 0.175 RESID 5 (K): CA 55.042 55.042 54.433 0.609 RESID 5 (K): CB 35.700 35.700 34.363 1.337 RESID 5 (K): H 7.791 7.791 7.745 0.046 RESID 6 (F): N 125.358 125.358 123.196 2.162 RESID 6 (F): HA 5.521 5.521 5.432 0.089 RESID 6 (F): C 173.900 173.900 174.813 -0.913 RESID 6 (F): CA 55.674 55.674 56.355 -0.681 RESID 6 (F): CB 43.260 43.260 43.545 -0.285 RESID 6 (F): H 9.638 9.638 9.271 0.367 RESID 7 (E): N 126.103 126.103 120.993 5.110 RESID 7 (E): HA 5.150 5.150 4.803 0.347 RESID 7 (E): C 175.300 175.300 174.893 0.407 RESID 7 (E): CA 54.803 54.803 55.342 -0.539 RESID 7 (E): CB 35.300 35.300 33.015 2.285 RESID 7 (E): H 9.441 9.441 9.132 0.309 RESID 8 (M): N 131.059 131.059 126.676 4.383 RESID 8 (M): HA 4.380 4.380 4.351 0.029 RESID 8 (M): C 173.700 173.700 175.824 -2.124 RESID 8 (M): CA 59.854 59.854 55.750 4.104 RESID 8 (M): CB 35.324 35.324 32.704 2.620 RESID 8 (M): H 8.162 8.162 8.298 -0.136 RESID 9 (E): N 129.267 129.267 125.575 3.692 RESID 9 (E): HA 4.641 4.641 4.526 0.115 RESID 9 (E): C 175.500 175.500 175.727 -0.227 RESID 9 (E): CA 56.800 56.800 55.953 0.847 RESID 9 (E): CB 33.660 33.660 31.139 2.521 RESID 9 (E): H 10.218 10.218 8.520 1.698 RESID 10 (S): N 116.706 116.706 113.872 2.834 RESID 10 (S): HA 4.811 4.811 4.534 0.277 RESID 10 (S): C 171.100 171.100 172.882 -1.782 RESID 10 (S): CA 57.702 57.702 57.869 -0.167 RESID 10 (S): CB 65.777 65.777 64.882 0.895 RESID 10 (S): H 8.473 8.473 7.791 0.682 RESID 11 (E): N 118.423 118.423 125.699 -7.276 RESID 11 (E): HA 5.392 5.392 4.419 0.973 RESID 11 (E): C 174.800 174.800 175.373 -0.573 RESID 11 (E): CA 54.711 54.711 56.148 -1.438 RESID 11 (E): CB 31.779 31.779 30.791 0.988 RESID 11 (E): H 8.423 8.423 8.372 0.051 RESID 12 (K): N 121.837 121.837 122.802 -0.965 RESID 12 (K): HA 4.617 4.617 4.504 0.113 RESID 12 (K): C 174.400 174.400 175.336 -0.936 RESID 12 (K): CA 56.185 56.185 56.050 0.135 RESID 12 (K): CB 37.424 37.424 34.358 3.066 RESID 12 (K): H 8.247 8.247 8.389 -0.142 RESID 13 (N): N 119.574 119.574 121.140 -1.566 RESID 13 (N): HA 4.691 4.691 4.306 0.385 RESID 13 (N): C 174.900 174.900 175.766 -0.866 RESID 13 (N): CA 54.180 54.180 54.861 -0.681 RESID 13 (N): CB 36.800 36.800 38.056 -1.256 RESID 13 (N): H 8.813 8.813 9.072 -0.259 RESID 14 (Y): N 120.449 120.449 116.540 3.909 RESID 14 (Y): HA 4.270 4.270 4.476 -0.206 RESID 14 (Y): C 175.900 175.900 176.643 -0.743 RESID 14 (Y): CA 63.201 63.201 60.586 2.615 RESID 14 (Y): CB 40.046 40.046 37.328 2.718 RESID 14 (Y): H 8.519 8.519 8.587 -0.068 RESID 15 (D): N 119.792 119.792 118.252 1.540 RESID 15 (D): HA 3.800 3.800 3.927 -0.127 RESID 15 (D): C 178.400 178.400 178.784 -0.384 RESID 15 (D): CA 59.536 59.536 56.809 2.727 RESID 15 (D): CB 41.300 41.300 38.955 2.345 RESID 15 (D): H 8.552 8.552 7.791 0.761 RESID 16 (E): N 119.131 119.131 120.971 -1.840 RESID 16 (E): HA 3.938 3.938 4.060 -0.122 RESID 16 (E): C 178.800 178.800 178.574 0.226 RESID 16 (E): CA 59.153 59.153 58.461 0.692 RESID 16 (E): CB 30.009 30.009 29.121 0.888 RESID 16 (E): H 8.830 8.830 8.258 0.572 RESID 17 (F): N 120.758 120.758 121.768 -1.010 RESID 17 (F): HA 4.083 4.083 4.305 -0.222 RESID 17 (F): C 176.500 176.500 177.293 -0.793 RESID 17 (F): CA 62.140 62.140 61.724 0.416 RESID 17 (F): CB 41.595 41.595 39.617 1.978 RESID 17 (F): H 7.815 7.815 8.370 -0.555 RESID 18 (M): N 117.491 117.491 117.420 0.071 RESID 18 (M): HA 3.966 3.966 3.857 0.109 RESID 18 (M): C 178.500 178.500 178.342 0.158 RESID 18 (M): CA 56.848 56.848 59.114 -2.266 RESID 18 (M): CB 31.757 31.757 32.162 -0.405 RESID 18 (M): H 8.412 8.412 8.537 -0.125 RESID 19 (K): N 118.604 118.604 120.181 -1.577 RESID 19 (K): HA 3.940 3.940 4.150 -0.210 RESID 19 (K): C 180.300 180.300 179.177 1.123 RESID 19 (K): CA 59.579 59.579 59.154 0.425 RESID 19 (K): CB 32.527 32.527 32.233 0.294 RESID 19 (K): H 7.085 7.085 7.347 -0.262 RESID 20 (L): N 124.606 124.606 118.042 6.564 RESID 20 (L): HA 3.978 3.978 3.955 0.023 RESID 20 (L): C 178.000 178.000 178.287 -0.287 RESID 20 (L): CA 57.330 57.330 56.544 0.786 RESID 20 (L): CB 41.995 41.995 41.920 0.075 RESID 20 (L): H 7.252 7.252 7.575 -0.323 RESID 21 (L): N 121.068 121.068 117.485 3.583 RESID 21 (L): HA 3.745 3.745 3.672 0.073 RESID 21 (L): C 175.900 175.900 177.818 -1.918 RESID 21 (L): CA 55.370 55.370 56.212 -0.842 RESID 21 (L): CB 43.021 43.021 42.342 0.679 RESID 21 (L): H 7.720 7.720 7.690 0.030 RESID 22 (G): N 106.136 106.136 103.773 2.363 RESID 22 (G): C 174.600 174.600 173.198 1.402 RESID 22 (G): CA 45.354 45.354 44.718 0.636 RESID 22 (G): H 7.390 7.390 7.607 -0.217 RESID 23 (I): N 123.300 123.300 121.202 2.098 RESID 23 (I): HA 3.875 3.875 4.496 -0.621 RESID 23 (I): C 175.400 175.400 176.127 -0.727 RESID 23 (I): CA 58.887 58.887 59.164 -0.277 RESID 23 (I): CB 35.736 35.736 38.498 -2.762 RESID 23 (I): H 7.332 7.332 7.787 -0.455 RESID 24 (S): N 125.085 125.085 123.273 1.812 RESID 24 (S): HA 4.266 4.266 4.274 -0.008 RESID 24 (S): C 175.700 175.700 174.951 0.749 RESID 24 (S): CA 59.034 59.034 61.407 -2.373 RESID 24 (S): CB 64.309 64.309 63.818 0.491 RESID 24 (S): H 8.557 8.557 9.054 -0.497 RESID 25 (S): N 121.150 121.150 112.509 8.641 RESID 25 (S): HA 3.957 3.957 4.620 -0.663 RESID 25 (S): C 176.200 176.200 173.837 2.363 RESID 25 (S): CA 62.438 62.438 58.718 3.720 RESID 25 (S): CB 62.732 62.732 64.380 -1.648 RESID 25 (S): H 8.981 8.981 8.017 0.964 RESID 26 (D): N 121.524 121.524 123.415 -1.891 RESID 26 (D): HA 4.362 4.362 4.483 -0.121 RESID 26 (D): C 178.500 178.500 178.214 0.286 RESID 26 (D): CA 56.867 56.867 56.740 0.126 RESID 26 (D): CB 40.125 40.125 40.890 -0.765 RESID 26 (D): H 8.651 8.651 8.543 0.108 RESID 27 (V): N 125.741 125.741 118.867 6.874 RESID 27 (V): HA 3.446 3.446 3.490 -0.044 RESID 27 (V): C 176.800 176.800 176.814 -0.014 RESID 27 (V): CA 66.436 66.436 64.443 1.993 RESID 27 (V): CB 31.103 31.103 31.659 -0.556 RESID 27 (V): H 7.336 7.336 7.975 -0.639 RESID 28 (I): N 123.631 123.631 121.211 2.420 RESID 28 (I): HA 3.445 3.445 3.670 -0.225 RESID 28 (I): C 179.600 179.600 177.507 2.093 RESID 28 (I): CA 65.934 65.934 65.103 0.831 RESID 28 (I): CB 37.981 37.981 37.700 0.280 RESID 28 (I): H 8.363 8.363 7.710 0.653 RESID 29 (E): N 118.657 118.657 119.449 -0.792 RESID 29 (E): HA 4.360 4.360 3.956 0.404 RESID 29 (E): C 178.900 178.900 178.862 0.038 RESID 29 (E): CA 58.567 58.567 59.539 -0.972 RESID 29 (E): CB 29.141 29.141 29.058 0.083 RESID 29 (E): H 7.528 7.528 8.308 -0.780 RESID 30 (K): N 123.425 123.425 118.917 4.508 RESID 30 (K): HA 4.092 4.092 3.793 0.299 RESID 30 (K): C 178.900 178.900 178.148 0.752 RESID 30 (K): CA 59.635 59.635 57.482 2.153 RESID 30 (K): CB 33.338 33.338 31.705 1.633 RESID 30 (K): H 7.829 7.829 7.276 0.553 RESID 31 (A): N 121.488 121.488 122.022 -0.534 RESID 31 (A): HA 4.332 4.332 3.742 0.590 RESID 31 (A): C 178.500 178.500 179.249 -0.749 RESID 31 (A): CA 52.830 52.830 55.047 -2.216 RESID 31 (A): CB 19.178 19.178 18.148 1.030 RESID 31 (A): H 8.515 8.515 8.386 0.129 RESID 32 (R): N 124.006 124.006 116.975 7.031 RESID 32 (R): HA 3.586 3.586 4.063 -0.477 RESID 32 (R): C 177.200 177.200 178.616 -1.416 RESID 32 (R): CA 59.300 59.300 58.549 0.751 RESID 32 (R): CB 30.580 30.580 29.843 0.737 RESID 32 (R): H 7.233 7.233 8.195 -0.962 RESID 33 (N): N 120.925 120.925 118.987 1.938 RESID 33 (N): HA 4.362 4.362 4.562 -0.200 RESID 33 (N): C 173.900 173.900 176.714 -2.814 RESID 33 (N): CA 54.461 54.461 55.908 -1.447 RESID 33 (N): CB 38.220 38.220 39.522 -1.302 RESID 33 (N): H 9.102 9.102 7.564 1.538 RESID 34 (F): N 124.992 124.992 112.882 12.110 RESID 34 (F): HA 4.315 4.315 4.723 -0.408 RESID 34 (F): C 175.800 175.800 174.027 1.773 RESID 34 (F): CA 59.642 59.642 56.054 3.588 RESID 34 (F): CB 40.256 40.256 40.194 0.062 RESID 34 (F): H 7.956 7.956 7.311 0.645 RESID 35 (K): N 131.675 131.675 118.795 12.880 RESID 35 (K): HA 4.242 4.242 3.952 0.290 RESID 35 (K): C 172.900 172.900 175.285 -2.385 RESID 35 (K): CA 55.485 55.485 56.605 -1.120 RESID 35 (K): CB 31.131 31.131 32.082 -0.951 RESID 35 (K): H 7.962 7.962 7.122 0.840 RESID 36 (I): N 129.290 129.290 121.380 7.910 RESID 36 (I): HA 4.332 4.332 4.300 0.032 RESID 36 (I): C 176.800 176.800 176.497 0.303 RESID 36 (I): CA 63.928 63.928 60.486 3.442 RESID 36 (I): CB 39.640 39.640 37.760 1.880 RESID 36 (I): H 7.790 7.790 8.193 -0.403 RESID 37 (V): N 134.011 134.011 118.940 15.071 RESID 37 (V): HA 5.391 5.391 4.734 0.657 RESID 37 (V): C 175.300 175.300 174.488 0.812 RESID 37 (V): CA 60.902 60.902 60.199 0.703 RESID 37 (V): CB 34.272 34.272 35.035 -0.763 RESID 37 (V): H 8.490 8.490 8.810 -0.320 RESID 38 (T): N 129.769 129.769 120.703 9.066 RESID 38 (T): HA 5.124 5.124 5.056 0.068 RESID 38 (T): C 173.200 173.200 173.016 0.184 RESID 38 (T): CA 62.291 62.291 61.903 0.389 RESID 38 (T): CB 70.294 70.294 72.328 -2.034 RESID 38 (T): H 9.522 9.522 8.993 0.529 RESID 39 (E): N 131.503 131.503 126.211 5.292 RESID 39 (E): HA 5.230 5.230 5.559 -0.329 RESID 39 (E): C 174.100 174.100 175.244 -1.144 RESID 39 (E): CA 54.816 54.816 55.301 -0.485 RESID 39 (E): CB 33.580 33.580 32.847 0.733 RESID 39 (E): H 9.452 9.452 9.064 0.388 RESID 40 (V): N 129.937 129.937 123.658 6.279 RESID 40 (V): HA 4.870 4.870 5.007 -0.137 RESID 40 (V): C 175.900 175.900 174.499 1.401 RESID 40 (V): CA 60.664 60.664 60.789 -0.126 RESID 40 (V): CB 35.063 35.063 35.280 -0.217 RESID 40 (V): H 9.449 9.449 9.278 0.171 RESID 41 (Q): N 129.830 129.830 125.218 4.612 RESID 41 (Q): HA 4.532 4.532 4.892 -0.360 RESID 41 (Q): C 173.100 173.100 173.873 -0.773 RESID 41 (Q): CA 55.706 55.706 54.807 0.899 RESID 41 (Q): CB 31.400 31.400 32.977 -1.577 RESID 41 (Q): H 9.051 9.051 8.590 0.461 RESID 42 (Q): N 131.520 131.520 123.695 7.825 RESID 42 (Q): HA 4.313 4.313 4.712 -0.399 RESID 42 (Q): C 173.700 173.700 173.766 -0.066 RESID 42 (Q): CA 53.975 53.975 54.736 -0.761 RESID 42 (Q): CB 30.050 30.050 33.015 -2.965 RESID 42 (Q): H 8.334 8.334 8.155 0.179 RESID 43 (D): N 131.600 131.600 121.616 9.984 RESID 43 (D): HA 4.771 4.771 4.784 -0.013 RESID 43 (D): C 175.700 175.700 176.464 -0.764 RESID 43 (D): CA 52.764 52.764 53.072 -0.308 RESID 43 (D): CB 41.940 41.940 43.148 -1.208 RESID 43 (D): H 8.860 8.860 8.150 0.710 RESID 44 (G): N 117.374 117.374 114.117 3.257 RESID 44 (G): C 174.100 174.100 174.562 -0.462 RESID 44 (G): CA 47.653 47.653 46.953 0.700 RESID 44 (G): H 8.845 8.845 8.635 0.210 RESID 45 (Q): N 128.230 128.230 125.627 2.603 RESID 45 (Q): HA 4.496 4.496 4.617 -0.121 RESID 45 (Q): C 174.400 174.400 174.886 -0.486 RESID 45 (Q): CA 55.735 55.735 55.958 -0.223 RESID 45 (Q): CB 29.921 29.921 29.496 0.425 RESID 45 (Q): H 8.973 8.973 8.549 0.424 RESID 46 (D): N 122.800 122.800 120.788 2.012 RESID 46 (D): HA 5.132 5.132 5.034 0.098 RESID 46 (D): C 174.800 174.800 174.685 0.115 RESID 46 (D): CA 54.400 54.400 53.748 0.652 RESID 46 (D): CB 41.648 41.648 42.430 -0.782 RESID 46 (D): H 8.025 8.025 8.033 -0.008 RESID 47 (F): N 124.596 124.596 122.135 2.461 RESID 47 (F): HA 5.054 5.054 4.841 0.213 RESID 47 (F): C 176.500 176.500 175.363 1.137 RESID 47 (F): CA 57.222 57.222 56.394 0.828 RESID 47 (F): CB 43.761 43.761 43.170 0.591 RESID 47 (F): H 9.285 9.285 8.492 0.793 RESID 48 (T): N 120.954 120.954 117.209 3.745 RESID 48 (T): HA 4.843 4.843 4.922 -0.079 RESID 48 (T): C 172.800 172.800 172.621 0.179 RESID 48 (T): CA 63.213 63.213 62.096 1.117 RESID 48 (T): CB 69.966 69.966 71.657 -1.691 RESID 48 (T): H 8.777 8.777 8.466 0.311 RESID 49 (W): N 134.260 134.260 130.042 4.218 RESID 49 (W): HA 5.077 5.077 5.304 -0.227 RESID 49 (W): C 175.900 175.900 173.551 2.349 RESID 49 (W): CA 57.930 57.930 54.882 3.048 RESID 49 (W): CB 32.726 32.726 32.517 0.209 RESID 49 (W): H 9.841 9.841 9.342 0.499 RESID 50 (S): N 130.865 130.865 123.364 7.501 RESID 50 (S): HA 6.292 6.292 5.232 1.060 RESID 50 (S): C 172.300 172.300 173.206 -0.906 RESID 50 (S): CA 57.437 57.437 57.248 0.189 RESID 50 (S): CB 65.922 65.922 65.552 0.370 RESID 50 (S): H 9.602 9.602 9.255 0.347 RESID 51 (Q): N 124.467 124.467 125.768 -1.301 RESID 51 (Q): HA 5.247 5.247 4.666 0.581 RESID 51 (Q): C 174.700 174.700 175.635 -0.935 RESID 51 (Q): CA 57.100 57.100 55.795 1.305 RESID 51 (Q): CB 28.600 28.600 30.259 -1.659 RESID 51 (Q): H 9.078 9.078 8.527 0.551 RESID 52 (H): N 125.488 125.488 119.486 6.002 RESID 52 (H): HA 5.565 5.565 5.310 0.255 RESID 52 (H): C 174.300 174.300 175.288 -0.988 RESID 52 (H): CA 54.540 54.540 54.622 -0.082 RESID 52 (H): CB 29.703 29.703 32.262 -2.559 RESID 52 (H): H 9.684 9.684 9.494 0.190 RESID 53 (Y): N 123.991 123.991 126.283 -2.292 RESID 53 (Y): HA 5.322 5.322 4.602 0.720 RESID 53 (Y): C 174.200 174.200 176.517 -2.317 RESID 53 (Y): CA 55.560 55.560 57.252 -1.692 RESID 53 (Y): CB 40.468 40.468 35.959 4.509 RESID 53 (Y): H 8.636 8.636 9.390 -0.754 RESID 54 (S): N 120.406 120.406 116.533 3.873 RESID 54 (S): HA 2.571 2.571 4.111 -1.540 RESID 54 (S): C 173.700 173.700 174.761 -1.061 RESID 54 (S): CA 60.977 60.977 59.683 1.294 RESID 54 (S): CB 63.148 63.148 61.400 1.748 RESID 54 (S): H 8.333 8.333 8.899 -0.566 RESID 55 (G): N 112.039 112.039 107.488 4.551 RESID 55 (G): C 175.200 175.200 174.887 0.313 RESID 55 (G): CA 45.907 45.907 44.942 0.965 RESID 55 (G): H 8.451 8.451 8.420 0.031 RESID 56 (G): N 109.789 109.789 107.036 2.753 RESID 56 (G): C 174.500 174.500 173.783 0.717 RESID 56 (G): CA 46.420 46.420 45.355 1.065 RESID 56 (G): H 8.021 8.021 8.310 -0.289 RESID 57 (H): N 118.585 118.585 117.974 0.611 RESID 57 (H): HA 4.485 4.485 4.601 -0.116 RESID 57 (H): C 173.700 173.700 173.263 0.437 RESID 57 (H): CA 56.141 56.141 55.292 0.849 RESID 57 (H): CB 29.904 29.904 30.524 -0.620 RESID 57 (H): H 6.274 6.274 7.922 -1.648 RESID 58 (T): N 120.326 120.326 123.444 -3.118 RESID 58 (T): HA 5.489 5.489 5.415 0.074 RESID 58 (T): C 173.500 173.500 174.091 -0.591 RESID 58 (T): CA 61.950 61.950 62.238 -0.288 RESID 58 (T): CB 72.461 72.461 70.134 2.327 RESID 58 (T): H 8.588 8.588 8.368 0.220 RESID 59 (M): N 129.782 129.782 122.816 6.966 RESID 59 (M): HA 5.008 5.008 4.897 0.111 RESID 59 (M): C 173.900 173.900 174.204 -0.304 RESID 59 (M): CA 55.106 55.106 54.751 0.355 RESID 59 (M): CB 36.583 36.583 37.511 -0.928 RESID 59 (M): H 9.136 9.136 9.031 0.105 RESID 60 (T): N 123.344 123.344 112.852 10.492 RESID 60 (T): HA 5.103 5.103 4.877 0.226 RESID 60 (T): C 172.600 172.600 173.371 -0.771 RESID 60 (T): CA 62.397 62.397 61.024 1.373 RESID 60 (T): CB 71.632 71.632 70.597 1.035 RESID 60 (T): H 8.751 8.751 8.445 0.306 RESID 61 (N): N 127.403 127.403 125.313 2.090 RESID 61 (N): HA 5.181 5.181 5.010 0.171 RESID 61 (N): C 172.400 172.400 174.234 -1.834 RESID 61 (N): CA 53.013 53.013 52.512 0.501 RESID 61 (N): CB 45.679 45.679 39.964 5.715 RESID 61 (N): H 8.913 8.913 9.317 -0.404 RESID 62 (K): N 123.956 123.956 121.427 2.529 RESID 62 (K): HA 5.488 5.488 4.842 0.646 RESID 62 (K): C 174.800 174.800 175.237 -0.437 RESID 62 (K): CA 55.258 55.258 55.600 -0.342 RESID 62 (K): CB 36.290 36.290 34.128 2.162 RESID 62 (K): H 9.274 9.274 8.365 0.909 RESID 63 (F): N 117.353 117.353 119.228 -1.875 RESID 63 (F): HA 4.956 4.956 4.903 0.053 RESID 63 (F): C 172.500 172.500 173.187 -0.687 RESID 63 (F): CA 56.417 56.417 56.719 -0.302 RESID 63 (F): CB 41.298 41.298 41.275 0.023 RESID 63 (F): H 8.315 8.315 8.287 0.028 RESID 64 (T): N 120.981 120.981 116.503 4.478 RESID 64 (T): HA 5.497 5.497 4.692 0.805 RESID 64 (T): C 175.500 175.500 174.235 1.265 RESID 64 (T): CA 61.318 61.318 61.789 -0.471 RESID 64 (T): CB 72.186 72.186 70.252 1.934 RESID 64 (T): H 8.034 8.034 8.480 -0.446 RESID 65 (V): N 130.369 130.369 126.819 3.550 RESID 65 (V): HA 3.998 3.998 3.736 0.262 RESID 65 (V): C 176.800 176.800 176.667 0.133 RESID 65 (V): CA 64.724 64.724 63.232 1.492 RESID 65 (V): CB 32.150 32.150 32.143 0.007 RESID 65 (V): H 9.239 9.239 7.957 1.282 RESID 66 (G): N 113.765 113.765 116.296 -2.531 RESID 66 (G): C 173.200 173.200 173.228 -0.028 RESID 66 (G): CA 45.457 45.457 45.243 0.214 RESID 66 (G): H 9.180 9.180 8.754 0.426 RESID 67 (K): N 122.870 122.870 119.368 3.502 RESID 67 (K): HA 4.714 4.714 4.674 0.040 RESID 67 (K): C 174.600 174.600 174.431 0.169 RESID 67 (K): CA 54.445 54.445 54.604 -0.159 RESID 67 (K): CB 36.184 36.184 35.140 1.044 RESID 67 (K): H 7.909 7.909 7.538 0.371 RESID 68 (E): N 129.229 129.229 120.316 8.913 RESID 68 (E): HA 4.243 4.243 4.956 -0.713 RESID 68 (E): C 176.600 176.600 176.945 -0.345 RESID 68 (E): CA 58.298 58.298 55.070 3.228 RESID 68 (E): CB 30.363 30.363 31.910 -1.547 RESID 68 (E): H 8.809 8.809 8.496 0.313 RESID 69 (S): N 125.649 125.649 114.666 10.983 RESID 69 (S): HA 5.017 5.017 4.345 0.672 RESID 69 (S): C 171.300 171.300 174.539 -3.239 RESID 69 (S): CA 58.046 58.046 59.495 -1.449 RESID 69 (S): CB 67.030 67.030 61.848 5.182 RESID 69 (S): H 9.112 9.112 8.906 0.206 RESID 70 (N): N 124.967 124.967 117.542 7.425 RESID 70 (N): HA 4.917 4.917 4.946 -0.029 RESID 70 (N): C 173.400 173.400 174.700 -1.300 RESID 70 (N): CA 53.750 53.750 53.009 0.741 RESID 70 (N): CB 39.351 39.351 39.829 -0.478 RESID 70 (N): H 8.750 8.750 8.272 0.478 RESID 71 (I): N 129.158 129.158 121.648 7.510 RESID 71 (I): HA 4.069 4.069 4.110 -0.041 RESID 71 (I): C 173.200 173.200 174.706 -1.506 RESID 71 (I): CA 57.377 57.377 62.117 -4.740 RESID 71 (I): CB 37.346 37.346 38.551 -1.206 RESID 71 (I): H 9.007 9.007 7.430 1.577 RESID 72 (Q): N 126.221 126.221 125.895 0.326 RESID 72 (Q): HA 5.565 5.565 4.973 0.592 RESID 72 (Q): C 176.400 176.400 174.889 1.511 RESID 72 (Q): CA 54.526 54.526 53.936 0.590 RESID 72 (Q): CB 32.467 32.467 33.399 -0.932 RESID 72 (Q): H 8.980 8.980 8.503 0.477 RESID 73 (T): N 113.830 113.830 112.791 1.039 RESID 73 (T): HA 4.500 4.500 4.474 0.026 RESID 73 (T): C 176.900 176.900 175.533 1.367 RESID 73 (T): CA 60.560 60.560 59.875 0.685 RESID 73 (T): CB 69.884 69.884 70.190 -0.306 RESID 73 (T): H 8.747 8.747 8.617 0.130 RESID 74 (M): N 123.527 123.527 119.110 4.417 RESID 74 (M): HA 4.233 4.233 4.382 -0.149 RESID 74 (M): C 177.900 177.900 176.178 1.722 RESID 74 (M): CA 59.644 59.644 57.495 2.149 RESID 74 (M): CB 33.366 33.366 31.813 1.553 RESID 74 (M): H 8.913 8.913 8.458 0.455 RESID 75 (G): N 107.692 107.692 104.514 3.178 RESID 75 (G): C 174.800 174.800 174.828 -0.028 RESID 75 (G): CA 45.422 45.422 44.124 1.298 RESID 75 (G): H 8.155 8.155 7.260 0.895 RESID 76 (G): N 110.712 110.712 109.128 1.584 RESID 76 (G): C 174.400 174.400 174.698 -0.298 RESID 76 (G): CA 45.613 45.613 45.143 0.470 RESID 76 (G): H 7.771 7.771 7.900 -0.129 RESID 77 (K): N 124.365 124.365 121.373 2.992 RESID 77 (K): HA 4.480 4.480 4.286 0.194 RESID 77 (K): C 175.700 175.700 175.951 -0.251 RESID 77 (K): CA 56.146 56.146 55.744 0.402 RESID 77 (K): CB 33.100 33.100 33.161 -0.061 RESID 77 (K): H 7.619 7.619 7.944 -0.325 RESID 78 (T): N 120.355 120.355 120.621 -0.266 RESID 78 (T): HA 5.583 5.583 4.970 0.613 RESID 78 (T): C 173.900 173.900 174.399 -0.499 RESID 78 (T): CA 61.306 61.306 62.242 -0.936 RESID 78 (T): CB 70.656 70.656 69.030 1.626 RESID 78 (T): H 8.490 8.490 8.329 0.161 RESID 79 (F): N 127.275 127.275 124.758 2.517 RESID 79 (F): HA 4.919 4.919 5.028 -0.109 RESID 79 (F): C 171.600 171.600 173.350 -1.750 RESID 79 (F): CA 55.569 55.569 54.619 0.950 RESID 79 (F): CB 39.897 39.897 40.745 -0.848 RESID 79 (F): H 9.338 9.338 9.016 0.322 RESID 80 (K): N 121.070 121.070 121.146 -0.076 RESID 80 (K): HA 4.932 4.932 4.740 0.192 RESID 80 (K): C 176.100 176.100 175.034 1.066 RESID 80 (K): CA 54.931 54.931 55.501 -0.570 RESID 80 (K): CB 34.559 34.559 32.216 2.343 RESID 80 (K): H 8.379 8.379 8.600 -0.221 RESID 81 (A): N 125.676 125.676 126.073 -0.397 RESID 81 (A): HA 4.821 4.821 4.307 0.514 RESID 81 (A): C 176.200 176.200 175.482 0.718 RESID 81 (A): CA 51.108 51.108 50.935 0.173 RESID 81 (A): CB 24.310 24.310 20.868 3.442 RESID 81 (A): H 8.874 8.874 8.155 0.719 RESID 82 (T): N 122.024 122.024 117.432 4.592 RESID 82 (T): HA 4.480 4.480 4.759 -0.279 RESID 82 (T): C 172.900 172.900 174.737 -1.837 RESID 82 (T): CA 61.874 61.874 61.735 0.139 RESID 82 (T): CB 68.955 68.955 69.247 -0.292 RESID 82 (T): H 8.941 8.941 8.348 0.593 RESID 83 (V): N 133.618 133.618 128.664 4.954 RESID 83 (V): HA 3.740 3.740 4.042 -0.302 RESID 83 (V): C 175.200 175.200 175.489 -0.289 RESID 83 (V): CA 62.410 62.410 62.668 -0.258 RESID 83 (V): CB 32.277 32.277 31.294 0.983 RESID 83 (V): H 9.570 9.570 7.990 1.580 RESID 84 (Q): N 127.425 127.425 127.139 0.286 RESID 84 (Q): HA 4.921 4.921 4.560 0.361 RESID 84 (Q): C 174.400 174.400 174.513 -0.113 RESID 84 (Q): CA 54.058 54.058 54.417 -0.360 RESID 84 (Q): CB 31.331 31.331 31.215 0.116 RESID 84 (Q): H 8.283 8.283 8.898 -0.615 RESID 85 (M): N 122.734 122.734 123.966 -1.232 RESID 85 (M): HA 5.556 5.556 5.032 0.524 RESID 85 (M): C 175.500 175.500 175.759 -0.259 RESID 85 (M): CA 54.611 54.611 55.098 -0.487 RESID 85 (M): CB 35.819 35.819 34.503 1.316 RESID 85 (M): H 8.776 8.776 8.752 0.024 RESID 86 (E): N 129.873 129.873 126.340 3.533 RESID 86 (E): HA 4.642 4.642 4.673 -0.031 RESID 86 (E): C 177.000 177.000 176.356 0.644 RESID 86 (E): CA 54.885 54.885 55.621 -0.736 RESID 86 (E): CB 31.464 31.464 30.051 1.413 RESID 86 (E): H 9.093 9.093 9.103 -0.010 RESID 87 (G): N 120.820 120.820 111.978 8.842 RESID 87 (G): C 175.300 175.300 174.865 0.435 RESID 87 (G): CA 47.818 47.818 45.101 2.717 RESID 87 (G): H 9.251 9.251 8.967 0.284 RESID 88 (G): N 112.669 112.669 106.223 6.446 RESID 88 (G): C 172.900 172.900 172.992 -0.092 RESID 88 (G): CA 45.475 45.475 45.133 0.342 RESID 88 (G): H 8.723 8.723 8.520 0.203 RESID 89 (K): N 122.617 122.617 116.371 6.246 RESID 89 (K): HA 5.050 5.050 5.310 -0.260 RESID 89 (K): C 175.900 175.900 174.209 1.691 RESID 89 (K): CA 55.100 55.100 54.937 0.163 RESID 89 (K): CB 34.705 34.705 35.792 -1.087 RESID 89 (K): H 7.883 7.883 7.581 0.302 RESID 90 (L): N 125.886 125.886 122.409 3.477 RESID 90 (L): HA 4.906 4.906 5.592 -0.686 RESID 90 (L): C 176.800 176.800 175.307 1.493 RESID 90 (L): CA 54.128 54.128 53.828 0.300 RESID 90 (L): CB 42.990 42.990 45.562 -2.571 RESID 90 (L): H 9.062 9.062 8.340 0.722 RESID 91 (V): N 123.500 123.500 119.611 3.889 RESID 91 (V): HA 4.798 4.798 4.390 0.408 RESID 91 (V): C 175.000 175.000 173.048 1.952 RESID 91 (V): CA 61.176 61.176 60.383 0.793 RESID 91 (V): CB 35.762 35.762 35.819 -0.057 RESID 91 (V): H 8.791 8.791 8.718 0.073 RESID 92 (V): N 125.622 125.622 119.253 6.369 RESID 92 (V): HA 4.360 4.360 4.505 -0.145 RESID 92 (V): C 172.800 172.800 173.847 -1.047 RESID 92 (V): CA 59.785 59.785 58.711 1.074 RESID 92 (V): CB 35.409 35.409 35.542 -0.133 RESID 92 (V): H 8.477 8.477 7.657 0.820 RESID 93 (N): N 124.962 124.962 117.884 7.078 RESID 93 (N): HA 5.363 5.363 5.394 -0.031 RESID 93 (N): C 173.000 173.000 173.792 -0.792 RESID 93 (N): CA 53.380 53.380 52.630 0.750 RESID 93 (N): CB 42.652 42.652 42.594 0.058 RESID 93 (N): H 8.104 8.104 8.167 -0.063 RESID 94 (F): N 125.723 125.723 120.665 5.058 RESID 94 (F): HA 5.369 5.369 4.984 0.385 RESID 94 (F): CA 53.724 53.724 55.901 -2.176 RESID 94 (F): CB 39.300 39.300 41.086 -1.786 RESID 94 (F): H 9.053 9.053 9.016 0.037 RESID 95 (P): HA 4.339 4.339 4.249 0.090 RESID 95 (P): CA 65.861 65.861 65.391 0.470 RESID 95 (P): CB 30.636 30.636 32.053 -1.417 RESID 96 (N): N 121.150 121.150 112.283 8.867 RESID 96 (N): HA 4.537 4.537 4.801 -0.264 RESID 96 (N): C 173.100 173.100 173.762 -0.662 RESID 96 (N): CA 54.211 54.211 53.092 1.119 RESID 96 (N): CB 39.730 39.730 39.689 0.041 RESID 96 (N): H 7.779 7.779 8.520 -0.741 RESID 97 (Y): N 118.785 118.785 118.677 0.108 RESID 97 (Y): HA 5.081 5.081 5.200 -0.119 RESID 97 (Y): C 173.100 173.100 173.461 -0.361 RESID 97 (Y): CA 59.513 59.513 57.226 2.287 RESID 97 (Y): CB 43.200 43.200 41.711 1.489 RESID 97 (Y): H 7.914 7.914 7.832 0.082 RESID 98 (H): N 129.852 129.852 124.231 5.621 RESID 98 (H): HA 5.271 5.271 5.339 -0.068 RESID 98 (H): C 171.800 171.800 172.319 -0.519 RESID 98 (H): CA 54.033 54.033 54.433 -0.400 RESID 98 (H): CB 32.630 32.630 34.001 -1.371 RESID 98 (H): H 7.844 7.844 8.158 -0.314 RESID 99 (Q): N 128.968 128.968 122.466 6.502 RESID 99 (Q): HA 5.387 5.387 4.632 0.755 RESID 99 (Q): C 174.800 174.800 174.448 0.352 RESID 99 (Q): CA 54.544 54.544 53.871 0.673 RESID 99 (Q): CB 32.463 32.463 33.229 -0.766 RESID 99 (Q): H 7.985 7.985 7.452 0.533 RESID 100 (T): N 117.419 117.419 118.638 -1.219 RESID 100 (T): HA 5.580 5.580 4.837 0.743 RESID 100 (T): C 174.200 174.200 172.339 1.861 RESID 100 (T): CA 59.808 59.808 62.501 -2.693 RESID 100 (T): CB 71.927 71.927 70.134 1.793 RESID 100 (T): H 8.740 8.740 8.112 0.628 RESID 101 (S): N 119.338 119.338 122.401 -3.063 RESID 101 (S): HA 5.451 5.451 5.434 0.017 RESID 101 (S): C 172.600 172.600 172.805 -0.205 RESID 101 (S): CA 57.920 57.920 57.026 0.894 RESID 101 (S): CB 66.137 66.137 66.269 -0.132 RESID 101 (S): H 8.624 8.624 8.916 -0.292 RESID 102 (E): N 127.385 127.385 121.922 5.463 RESID 102 (E): HA 4.970 4.970 5.252 -0.282 RESID 102 (E): C 172.700 172.700 174.537 -1.837 RESID 102 (E): CA 55.405 55.405 54.701 0.704 RESID 102 (E): CB 34.797 34.797 33.915 0.882 RESID 102 (E): H 9.138 9.138 9.296 -0.158 RESID 103 (I): N 127.226 127.226 120.678 6.548 RESID 103 (I): HA 4.974 4.974 4.484 0.490 RESID 103 (I): C 176.400 176.400 175.516 0.884 RESID 103 (I): CA 57.479 57.479 60.682 -3.203 RESID 103 (I): CB 35.168 35.168 39.132 -3.964 RESID 103 (I): H 8.398 8.398 8.650 -0.252 RESID 104 (V): N 132.916 132.916 128.228 4.688 RESID 104 (V): HA 4.201 4.201 4.442 -0.241 RESID 104 (V): C 177.200 177.200 176.512 0.688 RESID 104 (V): CA 61.414 61.414 60.688 0.726 RESID 104 (V): CB 33.442 33.442 31.289 2.153 RESID 104 (V): H 9.104 9.104 8.999 0.105 RESID 105 (G): N 122.576 122.576 118.060 4.516 RESID 105 (G): C 174.200 174.200 175.197 -0.997 RESID 105 (G): CA 47.818 47.818 47.034 0.784 RESID 105 (G): H 9.235 9.235 9.048 0.187 RESID 106 (D): N 124.955 124.955 125.444 -0.489 RESID 106 (D): HA 4.606 4.606 4.840 -0.234 RESID 106 (D): C 174.000 174.000 175.508 -1.508 RESID 106 (D): CA 54.706 54.706 54.095 0.611 RESID 106 (D): CB 41.696 41.696 41.331 0.365 RESID 106 (D): H 8.664 8.664 8.500 0.164 RESID 107 (K): N 119.046 119.046 119.365 -0.319 RESID 107 (K): HA 5.042 5.042 5.035 0.007 RESID 107 (K): C 174.200 174.200 174.728 -0.528 RESID 107 (K): CA 54.812 54.812 54.163 0.649 RESID 107 (K): CB 35.448 35.448 35.617 -0.169 RESID 107 (K): H 7.757 7.757 7.813 -0.056 RESID 108 (L): N 125.560 125.560 122.218 3.342 RESID 108 (L): HA 4.617 4.617 5.186 -0.569 RESID 108 (L): C 175.100 175.100 175.412 -0.312 RESID 108 (L): CA 54.612 54.612 53.589 1.023 RESID 108 (L): CB 42.900 42.900 43.993 -1.093 RESID 108 (L): H 8.504 8.504 9.107 -0.603 RESID 109 (V): N 134.150 134.150 122.993 11.157 RESID 109 (V): HA 4.699 4.699 4.842 -0.143 RESID 109 (V): C 175.800 175.800 174.502 1.298 RESID 109 (V): CA 62.412 62.412 60.593 1.819 RESID 109 (V): CB 34.000 34.000 34.428 -0.428 RESID 109 (V): H 9.661 9.661 9.236 0.425 RESID 110 (E): N 132.115 132.115 128.643 3.472 RESID 110 (E): HA 5.563 5.563 4.818 0.745 RESID 110 (E): C 175.000 175.000 174.438 0.562 RESID 110 (E): CA 54.517 54.517 54.791 -0.274 RESID 110 (E): CB 34.417 34.417 33.097 1.320 RESID 110 (E): H 9.243 9.243 9.259 -0.016 RESID 111 (V): N 128.353 128.353 125.792 2.561 RESID 111 (V): HA 4.678 4.678 4.934 -0.256 RESID 111 (V): C 175.500 175.500 173.483 2.017 RESID 111 (V): CA 62.180 62.180 60.552 1.628 RESID 111 (V): CB 34.272 34.272 33.952 0.320 RESID 111 (V): H 8.723 8.723 8.993 -0.270 RESID 112 (S): N 128.718 128.718 124.573 4.145 RESID 112 (S): HA 5.382 5.382 5.158 0.224 RESID 112 (S): C 172.500 172.500 172.899 -0.399 RESID 112 (S): CA 58.381 58.381 57.091 1.290 RESID 112 (S): CB 66.624 66.624 66.042 0.582 RESID 112 (S): H 9.137 9.137 9.449 -0.312 RESID 113 (T): N 122.067 122.067 122.396 -0.329 RESID 113 (T): HA 5.643 5.643 5.522 0.121 RESID 113 (T): C 174.300 174.300 172.976 1.324 RESID 113 (T): CA 61.834 61.834 62.046 -0.212 RESID 113 (T): CB 72.460 72.460 71.421 1.039 RESID 113 (T): H 9.179 9.179 9.017 0.162 RESID 114 (I): N 130.719 130.719 124.835 5.884 RESID 114 (I): HA 4.560 4.560 4.904 -0.344 RESID 114 (I): C 176.400 176.400 176.877 -0.477 RESID 114 (I): CA 60.737 60.737 59.687 1.050 RESID 114 (I): CB 42.081 42.081 40.132 1.949 RESID 114 (I): H 8.711 8.711 9.464 -0.753 RESID 115 (G): N 118.119 118.119 117.950 0.169 RESID 115 (G): C 175.300 175.300 175.358 -0.058 RESID 115 (G): CA 47.792 47.792 46.043 1.749 RESID 115 (G): H 8.419 8.419 9.311 -0.892 RESID 116 (G): N 112.124 112.124 106.515 5.609 RESID 116 (G): C 175.200 175.200 174.519 0.681 RESID 116 (G): CA 45.360 45.360 45.248 0.112 RESID 116 (G): H 8.532 8.532 8.467 0.065 RESID 117 (V): N 127.447 127.447 121.746 5.701 RESID 117 (V): HA 4.217 4.217 4.465 -0.248 RESID 117 (V): C 173.900 173.900 174.641 -0.741 RESID 117 (V): CA 63.006 63.006 60.809 2.197 RESID 117 (V): CB 33.387 33.387 34.266 -0.879 RESID 117 (V): H 8.396 8.396 8.074 0.322 RESID 118 (T): N 126.688 126.688 124.510 2.178 RESID 118 (T): HA 5.305 5.305 5.170 0.135 RESID 118 (T): C 173.100 173.100 173.275 -0.175 RESID 118 (T): CA 61.985 61.985 61.069 0.916 RESID 118 (T): CB 70.845 70.845 70.883 -0.038 RESID 118 (T): H 8.712 8.712 8.315 0.397 RESID 119 (Y): N 135.210 135.210 124.289 10.921 RESID 119 (Y): HA 4.983 4.983 4.572 0.411 RESID 119 (Y): C 172.900 172.900 172.770 0.130 RESID 119 (Y): CA 55.429 55.429 56.269 -0.840 RESID 119 (Y): CB 42.139 42.139 41.466 0.673 RESID 119 (Y): H 9.615 9.615 9.102 0.513 RESID 120 (E): N 127.423 127.423 129.104 -1.681 RESID 120 (E): HA 5.040 5.040 5.320 -0.280 RESID 120 (E): C 173.100 173.100 174.658 -1.558 RESID 120 (E): CA 53.327 53.327 55.275 -1.948 RESID 120 (E): CB 34.090 34.090 32.413 1.677 RESID 120 (E): H 6.860 6.860 8.288 -1.428 RESID 121 (R): N 125.228 125.228 123.955 1.273 RESID 121 (R): HA 4.712 4.712 4.564 0.148 RESID 121 (R): C 174.200 174.200 173.351 0.849 RESID 121 (R): CA 55.184 55.184 53.740 1.444 RESID 121 (R): CB 36.024 36.024 34.936 1.088 RESID 121 (R): H 8.895 8.895 8.748 0.147 RESID 122 (V): N 130.918 130.918 121.478 9.440 RESID 122 (V): HA 4.935 4.935 5.244 -0.309 RESID 122 (V): C 176.400 176.400 175.323 1.077 RESID 122 (V): CA 61.539 61.539 60.602 0.938 RESID 122 (V): CB 33.882 33.882 34.007 -0.125 RESID 122 (V): H 8.855 8.855 8.423 0.432 RESID 123 (S): N 126.358 126.358 119.009 7.349 RESID 123 (S): HA 5.330 5.330 5.000 0.330 RESID 123 (S): C 172.500 172.500 172.887 -0.387 RESID 123 (S): CA 57.592 57.592 56.591 1.001 RESID 123 (S): CB 65.772 65.772 65.841 -0.069 RESID 123 (S): H 9.642 9.642 9.288 0.354 RESID 124 (K): N 128.123 128.123 124.247 3.876 RESID 124 (K): HA 4.718 4.718 4.684 0.034 RESID 124 (K): C 175.200 175.200 175.755 -0.555 RESID 124 (K): CA 55.016 55.016 55.470 -0.454 RESID 124 (K): CB 33.952 33.952 33.646 0.306 RESID 124 (K): H 8.846 8.846 8.888 -0.042 RESID 125 (R): N 127.454 127.454 123.120 4.334 RESID 125 (R): HA 4.122 4.122 4.724 -0.602 RESID 125 (R): C 176.500 176.500 175.694 0.806 RESID 125 (R): CA 58.097 58.097 55.551 2.546 RESID 125 (R): CB 31.178 31.178 32.657 -1.479 RESID 125 (R): H 9.107 9.107 8.240 0.867 RESID 126 (L): N 131.025 131.025 118.733 12.292 RESID 126 (L): HA 4.393 4.393 4.654 -0.261 RESID 126 (L): C 176.300 176.300 175.936 0.364 RESID 126 (L): CA 54.829 54.829 54.389 0.440 RESID 126 (L): CB 43.716 43.716 41.507 2.209 RESID 126 (L): H 9.229 9.229 8.409 0.820 N HA C CA CB H RESID 3 (T): -4.308 -0.283 -0.273 -0.976 0.715 -0.771 RESID 4 (G): 6.541 ----- -1.736 0.737 ----- 0.389 RESID 5 (K): 0.878 -0.167 0.175 0.609 1.337 0.046 RESID 6 (F): 2.162 0.089 -0.913 -0.681 -0.285 0.367 RESID 7 (E): 5.110 0.347 0.407 -0.539 2.285 0.309 RESID 8 (M): 4.383 0.029 -2.124 4.104 2.620 -0.136 RESID 9 (E): 3.692 0.115 -0.227 0.847 2.521 1.698 RESID 10 (S): 2.834 0.277 -1.782 -0.167 0.895 0.682 RESID 11 (E): -7.276 0.973 -0.573 -1.438 0.988 0.051 RESID 12 (K): -0.965 0.113 -0.936 0.135 3.066 -0.142 RESID 13 (N): -1.566 0.385 -0.866 -0.681 -1.256 -0.259 RESID 14 (Y): 3.909 -0.206 -0.743 2.615 2.718 -0.068 RESID 15 (D): 1.540 -0.127 -0.384 2.727 2.345 0.761 RESID 16 (E): -1.840 -0.122 0.226 0.692 0.888 0.572 RESID 17 (F): -1.010 -0.222 -0.793 0.416 1.978 -0.555 RESID 18 (M): 0.071 0.109 0.158 -2.266 -0.405 -0.125 RESID 19 (K): -1.577 -0.210 1.123 0.425 0.294 -0.262 RESID 20 (L): 6.564 0.023 -0.287 0.786 0.075 -0.323 RESID 21 (L): 3.583 0.073 -1.918 -0.842 0.679 0.030 RESID 22 (G): 2.363 ----- 1.402 0.636 ----- -0.217 RESID 23 (I): 2.098 -0.621 -0.727 -0.277 -2.762 -0.455 RESID 24 (S): 1.812 -0.008 0.749 -2.373 0.491 -0.497 RESID 25 (S): 8.641 -0.663 2.363 3.720 -1.648 0.964 RESID 26 (D): -1.891 -0.121 0.286 0.126 -0.765 0.108 RESID 27 (V): 6.874 -0.044 -0.014 1.993 -0.556 -0.639 RESID 28 (I): 2.420 -0.225 2.093 0.831 0.280 0.653 RESID 29 (E): -0.792 0.404 0.038 -0.972 0.083 -0.780 RESID 30 (K): 4.508 0.299 0.752 2.153 1.633 0.553 RESID 31 (A): -0.534 0.590 -0.749 -2.216 1.030 0.129 RESID 32 (R): 7.031 -0.477 -1.416 0.751 0.737 -0.962 RESID 33 (N): 1.938 -0.200 -2.814 -1.447 -1.302 1.538 RESID 34 (F): 12.110 -0.408 1.773 3.588 0.062 0.645 RESID 35 (K): 12.880 0.290 -2.385 -1.120 -0.951 0.840 RESID 36 (I): 7.910 0.032 0.303 3.442 1.880 -0.403 RESID 37 (V): 15.071 0.657 0.812 0.703 -0.763 -0.320 RESID 38 (T): 9.066 0.068 0.184 0.389 -2.034 0.529 RESID 39 (E): 5.292 -0.329 -1.144 -0.485 0.733 0.388 RESID 40 (V): 6.279 -0.137 1.401 -0.126 -0.217 0.171 RESID 41 (Q): 4.612 -0.360 -0.773 0.899 -1.577 0.461 RESID 42 (Q): 7.825 -0.399 -0.066 -0.761 -2.965 0.179 RESID 43 (D): 9.984 -0.013 -0.764 -0.308 -1.208 0.710 RESID 44 (G): 3.257 ----- -0.462 0.700 ----- 0.210 RESID 45 (Q): 2.603 -0.121 -0.486 -0.223 0.425 0.424 RESID 46 (D): 2.012 0.098 0.115 0.652 -0.782 -0.008 RESID 47 (F): 2.461 0.213 1.137 0.828 0.591 0.793 RESID 48 (T): 3.745 -0.079 0.179 1.117 -1.691 0.311 RESID 49 (W): 4.218 -0.227 2.349 3.048 0.209 0.499 RESID 50 (S): 7.501 1.060 -0.906 0.189 0.370 0.347 RESID 51 (Q): -1.301 0.581 -0.935 1.305 -1.659 0.551 RESID 52 (H): 6.002 0.255 -0.988 -0.082 -2.559 0.190 RESID 53 (Y): -2.292 0.720 -2.317 -1.692 4.509 -0.754 RESID 54 (S): 3.873 -1.540 -1.061 1.294 1.748 -0.566 RESID 55 (G): 4.551 ----- 0.313 0.965 ----- 0.031 RESID 56 (G): 2.753 ----- 0.717 1.065 ----- -0.289 RESID 57 (H): 0.611 -0.116 0.437 0.849 -0.620 -1.648 RESID 58 (T): -3.118 0.074 -0.591 -0.288 2.327 0.220 RESID 59 (M): 6.966 0.111 -0.304 0.355 -0.928 0.105 RESID 60 (T): 10.492 0.226 -0.771 1.373 1.035 0.306 RESID 61 (N): 2.090 0.171 -1.834 0.501 5.715 -0.404 RESID 62 (K): 2.529 0.646 -0.437 -0.342 2.162 0.909 RESID 63 (F): -1.875 0.053 -0.687 -0.302 0.023 0.028 RESID 64 (T): 4.478 0.805 1.265 -0.471 1.934 -0.446 RESID 65 (V): 3.550 0.262 0.133 1.492 0.007 1.282 RESID 66 (G): -2.531 ----- -0.028 0.214 ----- 0.426 RESID 67 (K): 3.502 0.040 0.169 -0.159 1.044 0.371 RESID 68 (E): 8.913 -0.713 -0.345 3.228 -1.547 0.313 RESID 69 (S): 10.983 0.672 -3.239 -1.449 5.182 0.206 RESID 70 (N): 7.425 -0.029 -1.300 0.741 -0.478 0.478 RESID 71 (I): 7.510 -0.041 -1.506 -4.740 -1.206 1.577 RESID 72 (Q): 0.326 0.592 1.511 0.590 -0.932 0.477 RESID 73 (T): 1.039 0.026 1.367 0.685 -0.306 0.130 RESID 74 (M): 4.417 -0.149 1.722 2.149 1.553 0.455 RESID 75 (G): 3.178 ----- -0.028 1.298 ----- 0.895 RESID 76 (G): 1.584 ----- -0.298 0.470 ----- -0.129 RESID 77 (K): 2.992 0.194 -0.251 0.402 -0.061 -0.325 RESID 78 (T): -0.266 0.613 -0.499 -0.936 1.626 0.161 RESID 79 (F): 2.517 -0.109 -1.750 0.950 -0.848 0.322 RESID 80 (K): -0.076 0.192 1.066 -0.570 2.343 -0.221 RESID 81 (A): -0.397 0.514 0.718 0.173 3.442 0.719 RESID 82 (T): 4.592 -0.279 -1.837 0.139 -0.292 0.593 RESID 83 (V): 4.954 -0.302 -0.289 -0.258 0.983 1.580 RESID 84 (Q): 0.286 0.361 -0.113 -0.360 0.116 -0.615 RESID 85 (M): -1.232 0.524 -0.259 -0.487 1.316 0.024 RESID 86 (E): 3.533 -0.031 0.644 -0.736 1.413 -0.010 RESID 87 (G): 8.842 ----- 0.435 2.717 ----- 0.284 RESID 88 (G): 6.446 ----- -0.092 0.342 ----- 0.203 RESID 89 (K): 6.246 -0.260 1.691 0.163 -1.087 0.302 RESID 90 (L): 3.477 -0.686 1.493 0.300 -2.571 0.722 RESID 91 (V): 3.889 0.408 1.952 0.793 -0.057 0.073 RESID 92 (V): 6.369 -0.145 -1.047 1.074 -0.133 0.820 RESID 93 (N): 7.078 -0.031 -0.792 0.750 0.058 -0.063 RESID 94 (F): 5.058 0.385 ----- -2.176 -1.786 0.037 RESID 95 (P): ----- 0.090 ----- 0.470 -1.417 ----- RESID 96 (N): 8.867 -0.264 -0.662 1.119 0.041 -0.741 RESID 97 (Y): 0.108 -0.119 -0.361 2.287 1.489 0.082 RESID 98 (H): 5.621 -0.068 -0.519 -0.400 -1.371 -0.314 RESID 99 (Q): 6.502 0.755 0.352 0.673 -0.766 0.533 RESID 100 (T): -1.219 0.743 1.861 -2.693 1.793 0.628 RESID 101 (S): -3.063 0.017 -0.205 0.894 -0.132 -0.292 RESID 102 (E): 5.463 -0.282 -1.837 0.704 0.882 -0.158 RESID 103 (I): 6.548 0.490 0.884 -3.203 -3.964 -0.252 RESID 104 (V): 4.688 -0.241 0.688 0.726 2.153 0.105 RESID 105 (G): 4.516 ----- -0.997 0.784 ----- 0.187 RESID 106 (D): -0.489 -0.234 -1.508 0.611 0.365 0.164 RESID 107 (K): -0.319 0.007 -0.528 0.649 -0.169 -0.056 RESID 108 (L): 3.342 -0.569 -0.312 1.023 -1.093 -0.603 RESID 109 (V): 11.157 -0.143 1.298 1.819 -0.428 0.425 RESID 110 (E): 3.472 0.745 0.562 -0.274 1.320 -0.016 RESID 111 (V): 2.561 -0.256 2.017 1.628 0.320 -0.270 RESID 112 (S): 4.145 0.224 -0.399 1.290 0.582 -0.312 RESID 113 (T): -0.329 0.121 1.324 -0.212 1.039 0.162 RESID 114 (I): 5.884 -0.344 -0.477 1.050 1.949 -0.753 RESID 115 (G): 0.169 ----- -0.058 1.749 ----- -0.892 RESID 116 (G): 5.609 ----- 0.681 0.112 ----- 0.065 RESID 117 (V): 5.701 -0.248 -0.741 2.197 -0.879 0.322 RESID 118 (T): 2.178 0.135 -0.175 0.916 -0.038 0.397 RESID 119 (Y): 10.921 0.411 0.130 -0.840 0.673 0.513 RESID 120 (E): -1.681 -0.280 -1.558 -1.948 1.677 -1.428 RESID 121 (R): 1.273 0.148 0.849 1.444 1.088 0.147 RESID 122 (V): 9.440 -0.309 1.077 0.938 -0.125 0.432 RESID 123 (S): 7.349 0.330 -0.387 1.001 -0.069 0.354 RESID 124 (K): 3.876 0.034 -0.555 -0.454 0.306 -0.042 RESID 125 (R): 4.334 -0.602 0.806 2.546 -1.479 0.867 RESID 126 (L): 12.292 -0.261 0.364 0.440 2.209 0.820 DATA CS_STAT_INFO N RMS: 5.379 ppm Count: 124 Average Difference: -3.658 +/- 3.960 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 138 Average Difference: -0.059 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 123 Average Difference: 0.135 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 125 Average Difference: -0.429 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.651 ppm Count: 112 Average Difference: -0.359 +/- 1.619 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 124 Average Difference: -0.140 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 121.025 0.079 RESID 2 (F): HA 4.290 4.290 4.573 -0.283 RESID 2 (F): C 173.700 173.700 175.727 -2.027 RESID 2 (F): CA 60.231 60.231 58.395 1.836 RESID 2 (F): CB 41.500 41.500 39.367 2.133 RESID 2 (F): H 9.313 9.313 9.409 -0.096 RESID 3 (T): N 112.612 112.612 114.849 -2.237 RESID 3 (T): HA 3.978 3.978 4.141 -0.163 RESID 3 (T): C 175.000 175.000 175.541 -0.541 RESID 3 (T): CA 63.715 63.715 64.475 -0.760 RESID 3 (T): CB 70.053 70.053 69.192 0.861 RESID 3 (T): H 7.116 7.116 7.670 -0.554 RESID 4 (G): N 118.625 118.625 111.916 6.709 RESID 4 (G): C 169.800 169.800 171.228 -1.428 RESID 4 (G): CA 45.460 45.460 44.554 0.906 RESID 4 (G): H 8.988 8.988 8.134 0.854 RESID 5 (K): N 122.048 122.048 120.932 1.116 RESID 5 (K): HA 5.150 5.150 5.514 -0.364 RESID 5 (K): C 174.400 174.400 174.248 0.152 RESID 5 (K): CA 55.042 55.042 54.727 0.315 RESID 5 (K): CB 35.700 35.700 35.070 0.630 RESID 5 (K): H 7.791 7.791 7.802 -0.011 RESID 6 (F): N 125.358 125.358 123.668 1.690 RESID 6 (F): HA 5.521 5.521 5.366 0.155 RESID 6 (F): C 173.900 173.900 174.238 -0.338 RESID 6 (F): CA 55.674 55.674 56.220 -0.546 RESID 6 (F): CB 43.260 43.260 43.171 0.089 RESID 6 (F): H 9.638 9.638 9.563 0.075 RESID 7 (E): N 126.103 126.103 123.067 3.036 RESID 7 (E): HA 5.150 5.150 4.827 0.323 RESID 7 (E): C 175.300 175.300 175.109 0.191 RESID 7 (E): CA 54.803 54.803 54.607 0.196 RESID 7 (E): CB 35.300 35.300 33.305 1.995 RESID 7 (E): H 9.441 9.441 9.009 0.432 RESID 8 (M): N 131.059 131.059 128.303 2.756 RESID 8 (M): HA 4.380 4.380 4.778 -0.398 RESID 8 (M): C 173.700 173.700 174.978 -1.278 RESID 8 (M): CA 59.854 59.854 55.884 3.970 RESID 8 (M): CB 35.324 35.324 34.571 0.753 RESID 8 (M): H 8.162 8.162 8.098 0.064 RESID 9 (E): N 129.267 129.267 125.344 3.923 RESID 9 (E): HA 4.641 4.641 4.696 -0.055 RESID 9 (E): C 175.500 175.500 174.754 0.746 RESID 9 (E): CA 56.800 56.800 56.068 0.732 RESID 9 (E): CB 33.660 33.660 31.704 1.956 RESID 9 (E): H 10.218 10.218 8.146 2.072 RESID 10 (S): N 116.706 116.706 118.374 -1.668 RESID 10 (S): HA 4.811 4.811 4.579 0.232 RESID 10 (S): C 171.100 171.100 173.225 -2.125 RESID 10 (S): CA 57.702 57.702 58.525 -0.823 RESID 10 (S): CB 65.777 65.777 64.995 0.782 RESID 10 (S): H 8.473 8.473 8.271 0.202 RESID 11 (E): N 118.423 118.423 124.875 -6.452 RESID 11 (E): HA 5.392 5.392 4.513 0.879 RESID 11 (E): C 174.800 174.800 175.830 -1.030 RESID 11 (E): CA 54.711 54.711 56.025 -1.314 RESID 11 (E): CB 31.779 31.779 31.024 0.754 RESID 11 (E): H 8.423 8.423 8.667 -0.244 RESID 12 (K): N 121.837 121.837 126.371 -4.534 RESID 12 (K): HA 4.617 4.617 4.604 0.013 RESID 12 (K): C 174.400 174.400 174.766 -0.366 RESID 12 (K): CA 56.185 56.185 56.610 -0.425 RESID 12 (K): CB 37.424 37.424 33.093 4.331 RESID 12 (K): H 8.247 8.247 8.727 -0.480 RESID 13 (N): N 119.574 119.574 118.901 0.673 RESID 13 (N): HA 4.691 4.691 4.172 0.519 RESID 13 (N): C 174.900 174.900 175.426 -0.526 RESID 13 (N): CA 54.180 54.180 53.862 0.318 RESID 13 (N): CB 36.800 36.800 37.661 -0.861 RESID 13 (N): H 8.813 8.813 8.545 0.268 RESID 14 (Y): N 120.449 120.449 115.367 5.082 RESID 14 (Y): HA 4.270 4.270 3.446 0.824 RESID 14 (Y): C 175.900 175.900 176.074 -0.174 RESID 14 (Y): CA 63.201 63.201 59.900 3.301 RESID 14 (Y): CB 40.046 40.046 36.882 3.164 RESID 14 (Y): H 8.519 8.519 7.752 0.767 RESID 15 (D): N 119.792 119.792 117.349 2.443 RESID 15 (D): HA 3.800 3.800 4.180 -0.380 RESID 15 (D): C 178.400 178.400 178.356 0.044 RESID 15 (D): CA 59.536 59.536 56.903 2.633 RESID 15 (D): CB 41.300 41.300 38.744 2.556 RESID 15 (D): H 8.552 8.552 7.788 0.764 RESID 16 (E): N 119.131 119.131 119.989 -0.858 RESID 16 (E): HA 3.938 3.938 4.110 -0.172 RESID 16 (E): C 178.800 178.800 178.445 0.355 RESID 16 (E): CA 59.153 59.153 58.415 0.738 RESID 16 (E): CB 30.009 30.009 29.176 0.833 RESID 16 (E): H 8.830 8.830 8.078 0.752 RESID 17 (F): N 120.758 120.758 121.880 -1.122 RESID 17 (F): HA 4.083 4.083 4.234 -0.151 RESID 17 (F): C 176.500 176.500 177.192 -0.692 RESID 17 (F): CA 62.140 62.140 61.816 0.325 RESID 17 (F): CB 41.595 41.595 39.501 2.094 RESID 17 (F): H 7.815 7.815 7.608 0.207 RESID 18 (M): N 117.491 117.491 116.709 0.782 RESID 18 (M): HA 3.966 3.966 4.261 -0.295 RESID 18 (M): C 178.500 178.500 178.493 0.007 RESID 18 (M): CA 56.848 56.848 57.052 -0.204 RESID 18 (M): CB 31.757 31.757 31.583 0.174 RESID 18 (M): H 8.412 8.412 8.434 -0.022 RESID 19 (K): N 118.604 118.604 120.796 -2.192 RESID 19 (K): HA 3.940 3.940 4.316 -0.376 RESID 19 (K): C 180.300 180.300 179.367 0.933 RESID 19 (K): CA 59.579 59.579 58.896 0.683 RESID 19 (K): CB 32.527 32.527 32.210 0.317 RESID 19 (K): H 7.085 7.085 7.458 -0.373 RESID 20 (L): N 124.606 124.606 117.697 6.909 RESID 20 (L): HA 3.978 3.978 4.135 -0.157 RESID 20 (L): C 178.000 178.000 178.621 -0.621 RESID 20 (L): CA 57.330 57.330 56.379 0.951 RESID 20 (L): CB 41.995 41.995 42.240 -0.245 RESID 20 (L): H 7.252 7.252 7.495 -0.243 RESID 21 (L): N 121.068 121.068 119.063 2.005 RESID 21 (L): HA 3.745 3.745 4.279 -0.534 RESID 21 (L): C 175.900 175.900 176.910 -1.010 RESID 21 (L): CA 55.370 55.370 53.797 1.573 RESID 21 (L): CB 43.021 43.021 42.733 0.288 RESID 21 (L): H 7.720 7.720 7.536 0.184 RESID 22 (G): N 106.136 106.136 106.507 -0.371 RESID 22 (G): C 174.600 174.600 174.414 0.186 RESID 22 (G): CA 45.354 45.354 44.494 0.860 RESID 22 (G): H 7.390 7.390 7.518 -0.128 RESID 23 (I): N 123.300 123.300 120.542 2.758 RESID 23 (I): HA 3.875 3.875 4.129 -0.254 RESID 23 (I): C 175.400 175.400 176.243 -0.843 RESID 23 (I): CA 58.887 58.887 61.483 -2.596 RESID 23 (I): CB 35.736 35.736 38.330 -2.594 RESID 23 (I): H 7.332 7.332 7.701 -0.369 RESID 24 (S): N 125.085 125.085 120.114 4.971 RESID 24 (S): HA 4.266 4.266 4.436 -0.170 RESID 24 (S): C 175.700 175.700 175.479 0.221 RESID 24 (S): CA 59.034 59.034 62.149 -3.115 RESID 24 (S): CB 64.309 64.309 63.986 0.323 RESID 24 (S): H 8.557 8.557 8.944 -0.387 RESID 25 (S): N 121.150 121.150 114.428 6.722 RESID 25 (S): HA 3.957 3.957 4.581 -0.624 RESID 25 (S): C 176.200 176.200 174.969 1.231 RESID 25 (S): CA 62.438 62.438 59.139 3.299 RESID 25 (S): CB 62.732 62.732 63.762 -1.030 RESID 25 (S): H 8.981 8.981 8.122 0.859 RESID 26 (D): N 121.524 121.524 122.919 -1.395 RESID 26 (D): HA 4.362 4.362 4.310 0.052 RESID 26 (D): C 178.500 178.500 177.797 0.703 RESID 26 (D): CA 56.867 56.867 57.891 -1.024 RESID 26 (D): CB 40.125 40.125 40.730 -0.605 RESID 26 (D): H 8.651 8.651 8.628 0.023 RESID 27 (V): N 125.741 125.741 119.192 6.549 RESID 27 (V): HA 3.446 3.446 3.547 -0.101 RESID 27 (V): C 176.800 176.800 177.140 -0.340 RESID 27 (V): CA 66.436 66.436 64.195 2.241 RESID 27 (V): CB 31.103 31.103 31.418 -0.315 RESID 27 (V): H 7.336 7.336 8.343 -1.007 RESID 28 (I): N 123.631 123.631 120.943 2.688 RESID 28 (I): HA 3.445 3.445 3.694 -0.249 RESID 28 (I): C 179.600 179.600 177.625 1.975 RESID 28 (I): CA 65.934 65.934 65.349 0.585 RESID 28 (I): CB 37.981 37.981 37.483 0.498 RESID 28 (I): H 8.363 8.363 7.826 0.537 RESID 29 (E): N 118.657 118.657 119.187 -0.530 RESID 29 (E): HA 4.360 4.360 4.051 0.308 RESID 29 (E): C 178.900 178.900 178.893 0.007 RESID 29 (E): CA 58.567 58.567 59.102 -0.534 RESID 29 (E): CB 29.141 29.141 29.155 -0.014 RESID 29 (E): H 7.528 7.528 8.526 -0.998 RESID 30 (K): N 123.425 123.425 119.539 3.886 RESID 30 (K): HA 4.092 4.092 4.147 -0.055 RESID 30 (K): C 178.900 178.900 178.597 0.303 RESID 30 (K): CA 59.635 59.635 57.706 1.929 RESID 30 (K): CB 33.338 33.338 31.870 1.468 RESID 30 (K): H 7.829 7.829 7.294 0.535 RESID 31 (A): N 121.488 121.488 121.263 0.225 RESID 31 (A): HA 4.332 4.332 4.226 0.106 RESID 31 (A): C 178.500 178.500 179.235 -0.735 RESID 31 (A): CA 52.830 52.830 54.543 -1.713 RESID 31 (A): CB 19.178 19.178 18.577 0.601 RESID 31 (A): H 8.515 8.515 8.436 0.079 RESID 32 (R): N 124.006 124.006 116.855 7.151 RESID 32 (R): HA 3.586 3.586 3.727 -0.141 RESID 32 (R): C 177.200 177.200 177.367 -0.167 RESID 32 (R): CA 59.300 59.300 58.336 0.964 RESID 32 (R): CB 30.580 30.580 29.874 0.706 RESID 32 (R): H 7.233 7.233 8.050 -0.817 RESID 33 (N): N 120.925 120.925 117.235 3.690 RESID 33 (N): HA 4.362 4.362 4.305 0.057 RESID 33 (N): C 173.900 173.900 175.761 -1.861 RESID 33 (N): CA 54.461 54.461 54.941 -0.480 RESID 33 (N): CB 38.220 38.220 38.350 -0.130 RESID 33 (N): H 9.102 9.102 7.408 1.694 RESID 34 (F): N 124.992 124.992 117.079 7.913 RESID 34 (F): HA 4.315 4.315 4.763 -0.448 RESID 34 (F): C 175.800 175.800 175.041 0.759 RESID 34 (F): CA 59.642 59.642 58.587 1.055 RESID 34 (F): CB 40.256 40.256 40.515 -0.259 RESID 34 (F): H 7.956 7.956 7.657 0.299 RESID 35 (K): N 131.675 131.675 114.704 16.971 RESID 35 (K): HA 4.242 4.242 4.444 -0.202 RESID 35 (K): C 172.900 172.900 173.640 -0.740 RESID 35 (K): CA 55.485 55.485 56.050 -0.565 RESID 35 (K): CB 31.131 31.131 33.799 -2.668 RESID 35 (K): H 7.962 7.962 8.306 -0.344 RESID 36 (I): N 129.290 129.290 119.054 10.236 RESID 36 (I): HA 4.332 4.332 4.849 -0.517 RESID 36 (I): C 176.800 176.800 175.127 1.673 RESID 36 (I): CA 63.928 63.928 58.845 5.083 RESID 36 (I): CB 39.640 39.640 40.830 -1.190 RESID 36 (I): H 7.790 7.790 8.293 -0.503 RESID 37 (V): N 134.011 134.011 119.303 14.708 RESID 37 (V): HA 5.391 5.391 5.004 0.387 RESID 37 (V): C 175.300 175.300 174.561 0.739 RESID 37 (V): CA 60.902 60.902 60.154 0.748 RESID 37 (V): CB 34.272 34.272 35.516 -1.244 RESID 37 (V): H 8.490 8.490 8.627 -0.137 RESID 38 (T): N 129.769 129.769 120.063 9.706 RESID 38 (T): HA 5.124 5.124 5.149 -0.025 RESID 38 (T): C 173.200 173.200 173.468 -0.268 RESID 38 (T): CA 62.291 62.291 61.168 1.123 RESID 38 (T): CB 70.294 70.294 71.903 -1.609 RESID 38 (T): H 9.522 9.522 9.233 0.289 RESID 39 (E): N 131.503 131.503 124.241 7.262 RESID 39 (E): HA 5.230 5.230 5.277 -0.047 RESID 39 (E): C 174.100 174.100 174.943 -0.843 RESID 39 (E): CA 54.816 54.816 55.248 -0.432 RESID 39 (E): CB 33.580 33.580 32.894 0.686 RESID 39 (E): H 9.452 9.452 9.278 0.174 RESID 40 (V): N 129.937 129.937 121.930 8.007 RESID 40 (V): HA 4.870 4.870 5.082 -0.212 RESID 40 (V): C 175.900 175.900 174.576 1.324 RESID 40 (V): CA 60.664 60.664 59.941 0.723 RESID 40 (V): CB 35.063 35.063 34.935 0.128 RESID 40 (V): H 9.449 9.449 8.971 0.478 RESID 41 (Q): N 129.830 129.830 124.716 5.114 RESID 41 (Q): HA 4.532 4.532 4.794 -0.262 RESID 41 (Q): C 173.100 173.100 173.800 -0.700 RESID 41 (Q): CA 55.706 55.706 54.951 0.755 RESID 41 (Q): CB 31.400 31.400 32.462 -1.062 RESID 41 (Q): H 9.051 9.051 8.580 0.471 RESID 42 (Q): N 131.520 131.520 123.364 8.156 RESID 42 (Q): HA 4.313 4.313 5.050 -0.737 RESID 42 (Q): C 173.700 173.700 173.928 -0.228 RESID 42 (Q): CA 53.975 53.975 54.369 -0.394 RESID 42 (Q): CB 30.050 30.050 32.983 -2.933 RESID 42 (Q): H 8.334 8.334 8.499 -0.165 RESID 43 (D): N 131.600 131.600 119.267 12.333 RESID 43 (D): HA 4.771 4.771 4.754 0.017 RESID 43 (D): C 175.700 175.700 176.378 -0.678 RESID 43 (D): CA 52.764 52.764 53.547 -0.784 RESID 43 (D): CB 41.940 41.940 43.559 -1.619 RESID 43 (D): H 8.860 8.860 8.224 0.636 RESID 44 (G): N 117.374 117.374 113.706 3.668 RESID 44 (G): C 174.100 174.100 174.615 -0.515 RESID 44 (G): CA 47.653 47.653 46.897 0.756 RESID 44 (G): H 8.845 8.845 8.448 0.397 RESID 45 (Q): N 128.230 128.230 125.471 2.759 RESID 45 (Q): HA 4.496 4.496 4.644 -0.148 RESID 45 (Q): C 174.400 174.400 175.227 -0.827 RESID 45 (Q): CA 55.735 55.735 56.676 -0.941 RESID 45 (Q): CB 29.921 29.921 29.789 0.132 RESID 45 (Q): H 8.973 8.973 8.591 0.382 RESID 46 (D): N 122.800 122.800 121.065 1.735 RESID 46 (D): HA 5.132 5.132 5.249 -0.117 RESID 46 (D): C 174.800 174.800 174.545 0.255 RESID 46 (D): CA 54.400 54.400 53.645 0.755 RESID 46 (D): CB 41.648 41.648 42.461 -0.813 RESID 46 (D): H 8.025 8.025 7.921 0.104 RESID 47 (F): N 124.596 124.596 123.046 1.550 RESID 47 (F): HA 5.054 5.054 4.660 0.394 RESID 47 (F): C 176.500 176.500 174.688 1.812 RESID 47 (F): CA 57.222 57.222 56.622 0.600 RESID 47 (F): CB 43.761 43.761 41.934 1.827 RESID 47 (F): H 9.285 9.285 9.260 0.025 RESID 48 (T): N 120.954 120.954 120.804 0.150 RESID 48 (T): HA 4.843 4.843 4.905 -0.062 RESID 48 (T): C 172.800 172.800 172.976 -0.176 RESID 48 (T): CA 63.213 63.213 61.937 1.276 RESID 48 (T): CB 69.966 69.966 70.293 -0.327 RESID 48 (T): H 8.777 8.777 9.060 -0.283 RESID 49 (W): N 134.260 134.260 131.791 2.469 RESID 49 (W): HA 5.077 5.077 5.031 0.046 RESID 49 (W): C 175.900 175.900 173.721 2.179 RESID 49 (W): CA 57.930 57.930 54.679 3.251 RESID 49 (W): CB 32.726 32.726 29.807 2.919 RESID 49 (W): H 9.841 9.841 9.489 0.352 RESID 50 (S): N 130.865 130.865 124.763 6.102 RESID 50 (S): HA 6.292 6.292 5.207 1.085 RESID 50 (S): C 172.300 172.300 172.928 -0.628 RESID 50 (S): CA 57.437 57.437 57.438 -0.001 RESID 50 (S): CB 65.922 65.922 65.299 0.623 RESID 50 (S): H 9.602 9.602 8.786 0.816 RESID 51 (Q): N 124.467 124.467 124.458 0.009 RESID 51 (Q): HA 5.247 5.247 5.243 0.004 RESID 51 (Q): C 174.700 174.700 174.709 -0.009 RESID 51 (Q): CA 57.100 57.100 54.068 3.032 RESID 51 (Q): CB 28.600 28.600 32.821 -4.221 RESID 51 (Q): H 9.078 9.078 9.133 -0.055 RESID 52 (H): N 125.488 125.488 118.867 6.621 RESID 52 (H): HA 5.565 5.565 5.479 0.086 RESID 52 (H): C 174.300 174.300 175.283 -0.983 RESID 52 (H): CA 54.540 54.540 54.172 0.368 RESID 52 (H): CB 29.703 29.703 33.128 -3.425 RESID 52 (H): H 9.684 9.684 9.325 0.359 RESID 53 (Y): N 123.991 123.991 122.720 1.271 RESID 53 (Y): HA 5.322 5.322 4.600 0.722 RESID 53 (Y): C 174.200 174.200 176.736 -2.536 RESID 53 (Y): CA 55.560 55.560 56.849 -1.289 RESID 53 (Y): CB 40.468 40.468 38.007 2.461 RESID 53 (Y): H 8.636 8.636 8.851 -0.215 RESID 54 (S): N 120.406 120.406 120.980 -0.574 RESID 54 (S): HA 2.571 2.571 4.306 -1.735 RESID 54 (S): C 173.700 173.700 175.351 -1.651 RESID 54 (S): CA 60.977 60.977 60.109 0.868 RESID 54 (S): CB 63.148 63.148 61.926 1.222 RESID 54 (S): H 8.333 8.333 8.724 -0.391 RESID 55 (G): N 112.039 112.039 111.828 0.211 RESID 55 (G): C 175.200 175.200 174.161 1.039 RESID 55 (G): CA 45.907 45.907 45.082 0.825 RESID 55 (G): H 8.451 8.451 8.002 0.449 RESID 56 (G): N 109.789 109.789 109.575 0.214 RESID 56 (G): C 174.500 174.500 173.211 1.289 RESID 56 (G): CA 46.420 46.420 45.147 1.273 RESID 56 (G): H 8.021 8.021 8.099 -0.078 RESID 57 (H): N 118.585 118.585 120.929 -2.344 RESID 57 (H): HA 4.485 4.485 4.529 -0.044 RESID 57 (H): C 173.700 173.700 172.421 1.279 RESID 57 (H): CA 56.141 56.141 55.718 0.423 RESID 57 (H): CB 29.904 29.904 31.169 -1.266 RESID 57 (H): H 6.274 6.274 8.498 -2.224 RESID 58 (T): N 120.326 120.326 120.166 0.160 RESID 58 (T): HA 5.489 5.489 4.984 0.505 RESID 58 (T): C 173.500 173.500 173.186 0.314 RESID 58 (T): CA 61.950 61.950 60.773 1.177 RESID 58 (T): CB 72.461 72.461 70.518 1.943 RESID 58 (T): H 8.588 8.588 7.823 0.765 RESID 59 (M): N 129.782 129.782 125.537 4.245 RESID 59 (M): HA 5.008 5.008 4.683 0.325 RESID 59 (M): C 173.900 173.900 174.881 -0.981 RESID 59 (M): CA 55.106 55.106 54.012 1.094 RESID 59 (M): CB 36.583 36.583 33.699 2.884 RESID 59 (M): H 9.136 9.136 8.950 0.186 RESID 60 (T): N 123.344 123.344 117.091 6.253 RESID 60 (T): HA 5.103 5.103 4.829 0.274 RESID 60 (T): C 172.600 172.600 174.118 -1.518 RESID 60 (T): CA 62.397 62.397 60.627 1.770 RESID 60 (T): CB 71.632 71.632 70.118 1.514 RESID 60 (T): H 8.751 8.751 8.586 0.165 RESID 61 (N): N 127.403 127.403 125.365 2.038 RESID 61 (N): HA 5.181 5.181 4.968 0.213 RESID 61 (N): C 172.400 172.400 173.913 -1.513 RESID 61 (N): CA 53.013 53.013 52.769 0.244 RESID 61 (N): CB 45.679 45.679 40.204 5.475 RESID 61 (N): H 8.913 8.913 9.321 -0.408 RESID 62 (K): N 123.956 123.956 124.253 -0.297 RESID 62 (K): HA 5.488 5.488 5.588 -0.100 RESID 62 (K): C 174.800 174.800 176.096 -1.296 RESID 62 (K): CA 55.258 55.258 55.653 -0.395 RESID 62 (K): CB 36.290 36.290 34.018 2.272 RESID 62 (K): H 9.274 9.274 7.881 1.393 RESID 63 (F): N 117.353 117.353 117.303 0.050 RESID 63 (F): HA 4.956 4.956 5.216 -0.260 RESID 63 (F): C 172.500 172.500 174.024 -1.524 RESID 63 (F): CA 56.417 56.417 56.261 0.156 RESID 63 (F): CB 41.298 41.298 41.596 -0.298 RESID 63 (F): H 8.315 8.315 8.696 -0.381 RESID 64 (T): N 120.981 120.981 117.233 3.748 RESID 64 (T): HA 5.497 5.497 5.127 0.370 RESID 64 (T): C 175.500 175.500 174.284 1.216 RESID 64 (T): CA 61.318 61.318 61.876 -0.558 RESID 64 (T): CB 72.186 72.186 69.602 2.584 RESID 64 (T): H 8.034 8.034 8.842 -0.808 RESID 65 (V): N 130.369 130.369 127.771 2.598 RESID 65 (V): HA 3.998 3.998 3.526 0.472 RESID 65 (V): C 176.800 176.800 176.661 0.139 RESID 65 (V): CA 64.724 64.724 64.722 0.002 RESID 65 (V): CB 32.150 32.150 32.234 -0.084 RESID 65 (V): H 9.239 9.239 9.031 0.208 RESID 66 (G): N 113.765 113.765 115.716 -1.951 RESID 66 (G): C 173.200 173.200 172.932 0.268 RESID 66 (G): CA 45.457 45.457 44.969 0.488 RESID 66 (G): H 9.180 9.180 8.871 0.309 RESID 67 (K): N 122.870 122.870 121.788 1.082 RESID 67 (K): HA 4.714 4.714 4.635 0.079 RESID 67 (K): C 174.600 174.600 175.508 -0.908 RESID 67 (K): CA 54.445 54.445 54.922 -0.477 RESID 67 (K): CB 36.184 36.184 34.555 1.629 RESID 67 (K): H 7.909 7.909 7.642 0.267 RESID 68 (E): N 129.229 129.229 125.916 3.313 RESID 68 (E): HA 4.243 4.243 4.444 -0.201 RESID 68 (E): C 176.600 176.600 176.307 0.293 RESID 68 (E): CA 58.298 58.298 57.095 1.203 RESID 68 (E): CB 30.363 30.363 30.287 0.076 RESID 68 (E): H 8.809 8.809 8.857 -0.048 RESID 69 (S): N 125.649 125.649 112.881 12.768 RESID 69 (S): HA 5.017 5.017 4.348 0.669 RESID 69 (S): C 171.300 171.300 173.412 -2.112 RESID 69 (S): CA 58.046 58.046 60.066 -2.021 RESID 69 (S): CB 67.030 67.030 62.539 4.491 RESID 69 (S): H 9.112 9.112 9.055 0.057 RESID 70 (N): N 124.967 124.967 117.380 7.587 RESID 70 (N): HA 4.917 4.917 4.941 -0.024 RESID 70 (N): C 173.400 173.400 173.570 -0.170 RESID 70 (N): CA 53.750 53.750 53.324 0.426 RESID 70 (N): CB 39.351 39.351 39.859 -0.508 RESID 70 (N): H 8.750 8.750 8.426 0.324 RESID 71 (I): N 129.158 129.158 120.218 8.940 RESID 71 (I): HA 4.069 4.069 4.674 -0.605 RESID 71 (I): C 173.200 173.200 174.256 -1.056 RESID 71 (I): CA 57.377 57.377 60.616 -3.239 RESID 71 (I): CB 37.346 37.346 40.337 -2.991 RESID 71 (I): H 9.007 9.007 7.286 1.721 RESID 72 (Q): N 126.221 126.221 126.348 -0.127 RESID 72 (Q): HA 5.565 5.565 4.805 0.760 RESID 72 (Q): C 176.400 176.400 175.392 1.008 RESID 72 (Q): CA 54.526 54.526 53.752 0.774 RESID 72 (Q): CB 32.467 32.467 31.561 0.906 RESID 72 (Q): H 8.980 8.980 8.692 0.288 RESID 73 (T): N 113.830 113.830 113.347 0.483 RESID 73 (T): HA 4.500 4.500 4.138 0.362 RESID 73 (T): C 176.900 176.900 175.428 1.472 RESID 73 (T): CA 60.560 60.560 59.921 0.639 RESID 73 (T): CB 69.884 69.884 70.039 -0.155 RESID 73 (T): H 8.747 8.747 7.929 0.818 RESID 74 (M): N 123.527 123.527 118.250 5.277 RESID 74 (M): HA 4.233 4.233 4.344 -0.111 RESID 74 (M): C 177.900 177.900 177.614 0.286 RESID 74 (M): CA 59.644 59.644 57.417 2.227 RESID 74 (M): CB 33.366 33.366 31.091 2.275 RESID 74 (M): H 8.913 8.913 8.709 0.204 RESID 75 (G): N 107.692 107.692 102.164 5.528 RESID 75 (G): C 174.800 174.800 175.525 -0.725 RESID 75 (G): CA 45.422 45.422 44.804 0.618 RESID 75 (G): H 8.155 8.155 7.592 0.563 RESID 76 (G): N 110.712 110.712 108.875 1.837 RESID 76 (G): C 174.400 174.400 174.067 0.333 RESID 76 (G): CA 45.613 45.613 44.822 0.791 RESID 76 (G): H 7.771 7.771 7.642 0.129 RESID 77 (K): N 124.365 124.365 122.174 2.191 RESID 77 (K): HA 4.480 4.480 4.328 0.152 RESID 77 (K): C 175.700 175.700 176.293 -0.593 RESID 77 (K): CA 56.146 56.146 55.304 0.842 RESID 77 (K): CB 33.100 33.100 32.763 0.337 RESID 77 (K): H 7.619 7.619 7.842 -0.223 RESID 78 (T): N 120.355 120.355 124.205 -3.850 RESID 78 (T): HA 5.583 5.583 4.488 1.095 RESID 78 (T): C 173.900 173.900 174.615 -0.715 RESID 78 (T): CA 61.306 61.306 63.922 -2.616 RESID 78 (T): CB 70.656 70.656 68.942 1.714 RESID 78 (T): H 8.490 8.490 8.421 0.069 RESID 79 (F): N 127.275 127.275 125.109 2.166 RESID 79 (F): HA 4.919 4.919 5.101 -0.182 RESID 79 (F): C 171.600 171.600 173.727 -2.127 RESID 79 (F): CA 55.569 55.569 54.754 0.815 RESID 79 (F): CB 39.897 39.897 41.085 -1.188 RESID 79 (F): H 9.338 9.338 9.187 0.151 RESID 80 (K): N 121.070 121.070 121.360 -0.290 RESID 80 (K): HA 4.932 4.932 4.710 0.222 RESID 80 (K): C 176.100 176.100 174.660 1.440 RESID 80 (K): CA 54.931 54.931 55.218 -0.287 RESID 80 (K): CB 34.559 34.559 32.814 1.745 RESID 80 (K): H 8.379 8.379 8.679 -0.300 RESID 81 (A): N 125.676 125.676 126.459 -0.783 RESID 81 (A): HA 4.821 4.821 4.411 0.410 RESID 81 (A): C 176.200 176.200 175.557 0.643 RESID 81 (A): CA 51.108 51.108 51.137 -0.029 RESID 81 (A): CB 24.310 24.310 20.870 3.440 RESID 81 (A): H 8.874 8.874 8.158 0.716 RESID 82 (T): N 122.024 122.024 117.926 4.098 RESID 82 (T): HA 4.480 4.480 4.360 0.120 RESID 82 (T): C 172.900 172.900 174.187 -1.287 RESID 82 (T): CA 61.874 61.874 61.924 -0.050 RESID 82 (T): CB 68.955 68.955 68.536 0.419 RESID 82 (T): H 8.941 8.941 8.242 0.699 RESID 83 (V): N 133.618 133.618 127.959 5.659 RESID 83 (V): HA 3.740 3.740 4.310 -0.570 RESID 83 (V): C 175.200 175.200 175.282 -0.082 RESID 83 (V): CA 62.410 62.410 62.057 0.353 RESID 83 (V): CB 32.277 32.277 31.936 0.341 RESID 83 (V): H 9.570 9.570 8.438 1.132 RESID 84 (Q): N 127.425 127.425 125.772 1.653 RESID 84 (Q): HA 4.921 4.921 4.811 0.110 RESID 84 (Q): C 174.400 174.400 174.220 0.180 RESID 84 (Q): CA 54.058 54.058 53.467 0.591 RESID 84 (Q): CB 31.331 31.331 32.616 -1.285 RESID 84 (Q): H 8.283 8.283 8.788 -0.505 RESID 85 (M): N 122.734 122.734 120.733 2.001 RESID 85 (M): HA 5.556 5.556 5.185 0.371 RESID 85 (M): C 175.500 175.500 176.116 -0.616 RESID 85 (M): CA 54.611 54.611 54.594 0.017 RESID 85 (M): CB 35.819 35.819 32.990 2.829 RESID 85 (M): H 8.776 8.776 8.893 -0.117 RESID 86 (E): N 129.873 129.873 122.332 7.541 RESID 86 (E): HA 4.642 4.642 4.287 0.355 RESID 86 (E): C 177.000 177.000 177.747 -0.747 RESID 86 (E): CA 54.885 54.885 56.569 -1.684 RESID 86 (E): CB 31.464 31.464 28.148 3.316 RESID 86 (E): H 9.093 9.093 8.444 0.649 RESID 87 (G): N 120.820 120.820 113.175 7.645 RESID 87 (G): C 175.300 175.300 174.872 0.428 RESID 87 (G): CA 47.818 47.818 45.717 2.101 RESID 87 (G): H 9.251 9.251 8.628 0.623 RESID 88 (G): N 112.669 112.669 106.412 6.257 RESID 88 (G): C 172.900 172.900 174.784 -1.884 RESID 88 (G): CA 45.475 45.475 44.684 0.791 RESID 88 (G): H 8.723 8.723 7.775 0.948 RESID 89 (K): N 122.617 122.617 122.499 0.118 RESID 89 (K): HA 5.050 5.050 4.748 0.302 RESID 89 (K): C 175.900 175.900 176.193 -0.293 RESID 89 (K): CA 55.100 55.100 56.670 -1.570 RESID 89 (K): CB 34.705 34.705 33.413 1.292 RESID 89 (K): H 7.883 7.883 7.653 0.230 RESID 90 (L): N 125.886 125.886 123.758 2.128 RESID 90 (L): HA 4.906 4.906 5.216 -0.310 RESID 90 (L): C 176.800 176.800 176.342 0.458 RESID 90 (L): CA 54.128 54.128 53.711 0.417 RESID 90 (L): CB 42.990 42.990 43.008 -0.017 RESID 90 (L): H 9.062 9.062 8.481 0.581 RESID 91 (V): N 123.500 123.500 124.047 -0.547 RESID 91 (V): HA 4.798 4.798 4.767 0.031 RESID 91 (V): C 175.000 175.000 173.736 1.264 RESID 91 (V): CA 61.176 61.176 59.623 1.553 RESID 91 (V): CB 35.762 35.762 35.215 0.547 RESID 91 (V): H 8.791 8.791 8.606 0.185 RESID 92 (V): N 125.622 125.622 119.987 5.635 RESID 92 (V): HA 4.360 4.360 4.495 -0.135 RESID 92 (V): C 172.800 172.800 173.962 -1.162 RESID 92 (V): CA 59.785 59.785 59.181 0.604 RESID 92 (V): CB 35.409 35.409 34.489 0.920 RESID 92 (V): H 8.477 8.477 7.526 0.951 RESID 93 (N): N 124.962 124.962 117.677 7.285 RESID 93 (N): HA 5.363 5.363 5.534 -0.171 RESID 93 (N): C 173.000 173.000 174.097 -1.097 RESID 93 (N): CA 53.380 53.380 52.201 1.179 RESID 93 (N): CB 42.652 42.652 42.240 0.412 RESID 93 (N): H 8.104 8.104 8.187 -0.083 RESID 94 (F): N 125.723 125.723 121.522 4.201 RESID 94 (F): HA 5.369 5.369 4.844 0.525 RESID 94 (F): CA 53.724 53.724 55.766 -2.042 RESID 94 (F): CB 39.300 39.300 40.761 -1.461 RESID 94 (F): H 9.053 9.053 8.670 0.383 RESID 95 (P): HA 4.339 4.339 4.368 -0.029 RESID 95 (P): CA 65.861 65.861 64.669 1.192 RESID 95 (P): CB 30.636 30.636 32.130 -1.494 RESID 96 (N): N 121.150 121.150 111.490 9.660 RESID 96 (N): HA 4.537 4.537 4.745 -0.208 RESID 96 (N): C 173.100 173.100 174.526 -1.426 RESID 96 (N): CA 54.211 54.211 53.216 0.995 RESID 96 (N): CB 39.730 39.730 38.401 1.329 RESID 96 (N): H 7.779 7.779 8.401 -0.622 RESID 97 (Y): N 118.785 118.785 122.747 -3.962 RESID 97 (Y): HA 5.081 5.081 5.254 -0.173 RESID 97 (Y): C 173.100 173.100 174.263 -1.163 RESID 97 (Y): CA 59.513 59.513 57.761 1.752 RESID 97 (Y): CB 43.200 43.200 40.121 3.079 RESID 97 (Y): H 7.914 7.914 7.944 -0.029 RESID 98 (H): N 129.852 129.852 125.036 4.816 RESID 98 (H): HA 5.271 5.271 5.344 -0.073 RESID 98 (H): C 171.800 171.800 172.441 -0.641 RESID 98 (H): CA 54.033 54.033 54.047 -0.014 RESID 98 (H): CB 32.630 32.630 33.812 -1.182 RESID 98 (H): H 7.844 7.844 8.790 -0.946 RESID 99 (Q): N 128.968 128.968 120.861 8.107 RESID 99 (Q): HA 5.387 5.387 4.722 0.665 RESID 99 (Q): C 174.800 174.800 173.489 1.311 RESID 99 (Q): CA 54.544 54.544 53.994 0.550 RESID 99 (Q): CB 32.463 32.463 32.989 -0.526 RESID 99 (Q): H 7.985 7.985 7.528 0.457 RESID 100 (T): N 117.419 117.419 111.892 5.527 RESID 100 (T): HA 5.580 5.580 4.960 0.620 RESID 100 (T): C 174.200 174.200 173.109 1.091 RESID 100 (T): CA 59.808 59.808 61.587 -1.779 RESID 100 (T): CB 71.927 71.927 71.970 -0.043 RESID 100 (T): H 8.740 8.740 8.419 0.321 RESID 101 (S): N 119.338 119.338 118.059 1.279 RESID 101 (S): HA 5.451 5.451 5.335 0.116 RESID 101 (S): C 172.600 172.600 172.963 -0.363 RESID 101 (S): CA 57.920 57.920 57.313 0.607 RESID 101 (S): CB 66.137 66.137 66.173 -0.036 RESID 101 (S): H 8.624 8.624 8.524 0.100 RESID 102 (E): N 127.385 127.385 121.023 6.362 RESID 102 (E): HA 4.970 4.970 5.144 -0.174 RESID 102 (E): C 172.700 172.700 174.549 -1.849 RESID 102 (E): CA 55.405 55.405 55.038 0.367 RESID 102 (E): CB 34.797 34.797 33.800 0.998 RESID 102 (E): H 9.138 9.138 9.134 0.004 RESID 103 (I): N 127.226 127.226 122.718 4.508 RESID 103 (I): HA 4.974 4.974 4.298 0.676 RESID 103 (I): C 176.400 176.400 176.445 -0.045 RESID 103 (I): CA 57.479 57.479 61.851 -4.372 RESID 103 (I): CB 35.168 35.168 37.614 -2.446 RESID 103 (I): H 8.398 8.398 8.669 -0.271 RESID 104 (V): N 132.916 132.916 128.366 4.550 RESID 104 (V): HA 4.201 4.201 4.292 -0.091 RESID 104 (V): C 177.200 177.200 176.039 1.161 RESID 104 (V): CA 61.414 61.414 61.304 0.110 RESID 104 (V): CB 33.442 33.442 32.815 0.627 RESID 104 (V): H 9.104 9.104 8.859 0.245 RESID 105 (G): N 122.576 122.576 117.431 5.145 RESID 105 (G): C 174.200 174.200 175.204 -1.004 RESID 105 (G): CA 47.818 47.818 46.922 0.896 RESID 105 (G): H 9.235 9.235 9.060 0.175 RESID 106 (D): N 124.955 124.955 125.656 -0.701 RESID 106 (D): HA 4.606 4.606 4.850 -0.244 RESID 106 (D): C 174.000 174.000 176.356 -2.356 RESID 106 (D): CA 54.706 54.706 54.462 0.244 RESID 106 (D): CB 41.696 41.696 41.968 -0.272 RESID 106 (D): H 8.664 8.664 8.374 0.290 RESID 107 (K): N 119.046 119.046 120.171 -1.125 RESID 107 (K): HA 5.042 5.042 5.089 -0.047 RESID 107 (K): C 174.200 174.200 175.176 -0.976 RESID 107 (K): CA 54.812 54.812 55.287 -0.475 RESID 107 (K): CB 35.448 35.448 34.762 0.686 RESID 107 (K): H 7.757 7.757 8.160 -0.403 RESID 108 (L): N 125.560 125.560 123.309 2.251 RESID 108 (L): HA 4.617 4.617 4.944 -0.327 RESID 108 (L): C 175.100 175.100 174.251 0.849 RESID 108 (L): CA 54.612 54.612 54.451 0.161 RESID 108 (L): CB 42.900 42.900 44.866 -1.966 RESID 108 (L): H 8.504 8.504 8.705 -0.201 RESID 109 (V): N 134.150 134.150 127.145 7.005 RESID 109 (V): HA 4.699 4.699 4.875 -0.176 RESID 109 (V): C 175.800 175.800 173.560 2.240 RESID 109 (V): CA 62.412 62.412 59.596 2.816 RESID 109 (V): CB 34.000 34.000 35.314 -1.314 RESID 109 (V): H 9.661 9.661 8.912 0.749 RESID 110 (E): N 132.115 132.115 128.891 3.224 RESID 110 (E): HA 5.563 5.563 5.072 0.491 RESID 110 (E): C 175.000 175.000 174.145 0.855 RESID 110 (E): CA 54.517 54.517 53.904 0.613 RESID 110 (E): CB 34.417 34.417 33.751 0.666 RESID 110 (E): H 9.243 9.243 9.119 0.124 RESID 111 (V): N 128.353 128.353 125.798 2.555 RESID 111 (V): HA 4.678 4.678 5.005 -0.327 RESID 111 (V): C 175.500 175.500 173.475 2.025 RESID 111 (V): CA 62.180 62.180 60.130 2.050 RESID 111 (V): CB 34.272 34.272 34.715 -0.443 RESID 111 (V): H 8.723 8.723 8.419 0.304 RESID 112 (S): N 128.718 128.718 124.164 4.554 RESID 112 (S): HA 5.382 5.382 5.384 -0.002 RESID 112 (S): C 172.500 172.500 173.043 -0.543 RESID 112 (S): CA 58.381 58.381 57.341 1.040 RESID 112 (S): CB 66.624 66.624 66.968 -0.344 RESID 112 (S): H 9.137 9.137 9.225 -0.088 RESID 113 (T): N 122.067 122.067 118.107 3.960 RESID 113 (T): HA 5.643 5.643 5.595 0.048 RESID 113 (T): C 174.300 174.300 173.021 1.279 RESID 113 (T): CA 61.834 61.834 62.623 -0.789 RESID 113 (T): CB 72.460 72.460 72.006 0.454 RESID 113 (T): H 9.179 9.179 9.303 -0.124 RESID 114 (I): N 130.719 130.719 125.477 5.242 RESID 114 (I): HA 4.560 4.560 4.639 -0.079 RESID 114 (I): C 176.400 176.400 176.442 -0.042 RESID 114 (I): CA 60.737 60.737 60.172 0.565 RESID 114 (I): CB 42.081 42.081 39.595 2.486 RESID 114 (I): H 8.711 8.711 9.150 -0.439 RESID 115 (G): N 118.119 118.119 118.014 0.105 RESID 115 (G): C 175.300 175.300 175.336 -0.036 RESID 115 (G): CA 47.792 47.792 46.148 1.644 RESID 115 (G): H 8.419 8.419 9.368 -0.949 RESID 116 (G): N 112.124 112.124 106.586 5.538 RESID 116 (G): C 175.200 175.200 174.270 0.930 RESID 116 (G): CA 45.360 45.360 44.979 0.381 RESID 116 (G): H 8.532 8.532 8.424 0.108 RESID 117 (V): N 127.447 127.447 121.483 5.964 RESID 117 (V): HA 4.217 4.217 4.480 -0.263 RESID 117 (V): C 173.900 173.900 174.409 -0.509 RESID 117 (V): CA 63.006 63.006 60.572 2.434 RESID 117 (V): CB 33.387 33.387 33.800 -0.413 RESID 117 (V): H 8.396 8.396 7.754 0.642 RESID 118 (T): N 126.688 126.688 123.317 3.371 RESID 118 (T): HA 5.305 5.305 5.462 -0.157 RESID 118 (T): C 173.100 173.100 173.350 -0.250 RESID 118 (T): CA 61.985 61.985 61.415 0.570 RESID 118 (T): CB 70.845 70.845 70.496 0.349 RESID 118 (T): H 8.712 8.712 8.445 0.267 RESID 119 (Y): N 135.210 135.210 127.131 8.079 RESID 119 (Y): HA 4.983 4.983 4.978 0.005 RESID 119 (Y): C 172.900 172.900 173.203 -0.303 RESID 119 (Y): CA 55.429 55.429 55.026 0.403 RESID 119 (Y): CB 42.139 42.139 41.983 0.156 RESID 119 (Y): H 9.615 9.615 9.001 0.614 RESID 120 (E): N 127.423 127.423 128.513 -1.090 RESID 120 (E): HA 5.040 5.040 5.295 -0.255 RESID 120 (E): C 173.100 173.100 174.820 -1.720 RESID 120 (E): CA 53.327 53.327 54.458 -1.131 RESID 120 (E): CB 34.090 34.090 33.161 0.929 RESID 120 (E): H 6.860 6.860 8.896 -2.036 RESID 121 (R): N 125.228 125.228 123.228 2.000 RESID 121 (R): HA 4.712 4.712 4.671 0.041 RESID 121 (R): C 174.200 174.200 173.941 0.259 RESID 121 (R): CA 55.184 55.184 54.484 0.700 RESID 121 (R): CB 36.024 36.024 32.766 3.258 RESID 121 (R): H 8.895 8.895 9.036 -0.141 RESID 122 (V): N 130.918 130.918 124.562 6.356 RESID 122 (V): HA 4.935 4.935 4.588 0.347 RESID 122 (V): C 176.400 176.400 174.493 1.907 RESID 122 (V): CA 61.539 61.539 60.914 0.625 RESID 122 (V): CB 33.882 33.882 34.936 -1.054 RESID 122 (V): H 8.855 8.855 8.722 0.133 RESID 123 (S): N 126.358 126.358 119.376 6.982 RESID 123 (S): HA 5.330 5.330 5.123 0.207 RESID 123 (S): C 172.500 172.500 172.738 -0.238 RESID 123 (S): CA 57.592 57.592 56.338 1.254 RESID 123 (S): CB 65.772 65.772 64.947 0.826 RESID 123 (S): H 9.642 9.642 8.832 0.810 RESID 124 (K): N 128.123 128.123 124.100 4.023 RESID 124 (K): HA 4.718 4.718 4.945 -0.227 RESID 124 (K): C 175.200 175.200 176.183 -0.983 RESID 124 (K): CA 55.016 55.016 54.638 0.378 RESID 124 (K): CB 33.952 33.952 34.724 -0.772 RESID 124 (K): H 8.846 8.846 8.873 -0.027 RESID 125 (R): N 127.454 127.454 125.575 1.879 RESID 125 (R): HA 4.122 4.122 4.278 -0.156 RESID 125 (R): C 176.500 176.500 175.992 0.508 RESID 125 (R): CA 58.097 58.097 56.396 1.701 RESID 125 (R): CB 31.178 31.178 31.207 -0.029 RESID 125 (R): H 9.107 9.107 8.455 0.652 RESID 126 (L): N 131.025 131.025 117.731 13.294 RESID 126 (L): HA 4.393 4.393 4.626 -0.233 RESID 126 (L): C 176.300 176.300 175.743 0.557 RESID 126 (L): CA 54.829 54.829 54.380 0.449 RESID 126 (L): CB 43.716 43.716 41.818 1.898 RESID 126 (L): H 9.229 9.229 8.226 1.003 N HA C CA CB H RESID 3 (T): -2.237 -0.163 -0.541 -0.760 0.861 -0.554 RESID 4 (G): 6.709 ----- -1.428 0.906 ----- 0.854 RESID 5 (K): 1.116 -0.364 0.152 0.315 0.630 -0.011 RESID 6 (F): 1.690 0.155 -0.338 -0.546 0.089 0.075 RESID 7 (E): 3.036 0.323 0.191 0.196 1.995 0.432 RESID 8 (M): 2.756 -0.398 -1.278 3.970 0.753 0.064 RESID 9 (E): 3.923 -0.055 0.746 0.732 1.956 2.072 RESID 10 (S): -1.668 0.232 -2.125 -0.823 0.782 0.202 RESID 11 (E): -6.452 0.879 -1.030 -1.314 0.754 -0.244 RESID 12 (K): -4.534 0.013 -0.366 -0.425 4.331 -0.480 RESID 13 (N): 0.673 0.519 -0.526 0.318 -0.861 0.268 RESID 14 (Y): 5.082 0.824 -0.174 3.301 3.164 0.767 RESID 15 (D): 2.443 -0.380 0.044 2.633 2.556 0.764 RESID 16 (E): -0.858 -0.172 0.355 0.738 0.833 0.752 RESID 17 (F): -1.122 -0.151 -0.692 0.325 2.094 0.207 RESID 18 (M): 0.782 -0.295 0.007 -0.204 0.174 -0.022 RESID 19 (K): -2.192 -0.376 0.933 0.683 0.317 -0.373 RESID 20 (L): 6.909 -0.157 -0.621 0.951 -0.245 -0.243 RESID 21 (L): 2.005 -0.534 -1.010 1.573 0.288 0.184 RESID 22 (G): -0.371 ----- 0.186 0.860 ----- -0.128 RESID 23 (I): 2.758 -0.254 -0.843 -2.596 -2.594 -0.369 RESID 24 (S): 4.971 -0.170 0.221 -3.115 0.323 -0.387 RESID 25 (S): 6.722 -0.624 1.231 3.299 -1.030 0.859 RESID 26 (D): -1.395 0.052 0.703 -1.024 -0.605 0.023 RESID 27 (V): 6.549 -0.101 -0.340 2.241 -0.315 -1.007 RESID 28 (I): 2.688 -0.249 1.975 0.585 0.498 0.537 RESID 29 (E): -0.530 0.308 0.007 -0.534 -0.014 -0.998 RESID 30 (K): 3.886 -0.055 0.303 1.929 1.468 0.535 RESID 31 (A): 0.225 0.106 -0.735 -1.713 0.601 0.079 RESID 32 (R): 7.151 -0.141 -0.167 0.964 0.706 -0.817 RESID 33 (N): 3.690 0.057 -1.861 -0.480 -0.130 1.694 RESID 34 (F): 7.913 -0.448 0.759 1.055 -0.259 0.299 RESID 35 (K): 16.971 -0.202 -0.740 -0.565 -2.668 -0.344 RESID 36 (I): 10.236 -0.517 1.673 5.083 -1.190 -0.503 RESID 37 (V): 14.708 0.387 0.739 0.748 -1.244 -0.137 RESID 38 (T): 9.706 -0.025 -0.268 1.123 -1.609 0.289 RESID 39 (E): 7.262 -0.047 -0.843 -0.432 0.686 0.174 RESID 40 (V): 8.007 -0.212 1.324 0.723 0.128 0.478 RESID 41 (Q): 5.114 -0.262 -0.700 0.755 -1.062 0.471 RESID 42 (Q): 8.156 -0.737 -0.228 -0.394 -2.933 -0.165 RESID 43 (D): 12.333 0.017 -0.678 -0.784 -1.619 0.636 RESID 44 (G): 3.668 ----- -0.515 0.756 ----- 0.397 RESID 45 (Q): 2.759 -0.148 -0.827 -0.941 0.132 0.382 RESID 46 (D): 1.735 -0.117 0.255 0.755 -0.813 0.104 RESID 47 (F): 1.550 0.394 1.812 0.600 1.827 0.025 RESID 48 (T): 0.150 -0.062 -0.176 1.276 -0.327 -0.283 RESID 49 (W): 2.469 0.046 2.179 3.251 2.919 0.352 RESID 50 (S): 6.102 1.085 -0.628 -0.001 0.623 0.816 RESID 51 (Q): 0.009 0.004 -0.009 3.032 -4.221 -0.055 RESID 52 (H): 6.621 0.086 -0.983 0.368 -3.425 0.359 RESID 53 (Y): 1.271 0.722 -2.536 -1.289 2.461 -0.215 RESID 54 (S): -0.574 -1.735 -1.651 0.868 1.222 -0.391 RESID 55 (G): 0.211 ----- 1.039 0.825 ----- 0.449 RESID 56 (G): 0.214 ----- 1.289 1.273 ----- -0.078 RESID 57 (H): -2.344 -0.044 1.279 0.423 -1.266 -2.224 RESID 58 (T): 0.160 0.505 0.314 1.177 1.943 0.765 RESID 59 (M): 4.245 0.325 -0.981 1.094 2.884 0.186 RESID 60 (T): 6.253 0.274 -1.518 1.770 1.514 0.165 RESID 61 (N): 2.038 0.213 -1.513 0.244 5.475 -0.408 RESID 62 (K): -0.297 -0.100 -1.296 -0.395 2.272 1.393 RESID 63 (F): 0.050 -0.260 -1.524 0.156 -0.298 -0.381 RESID 64 (T): 3.748 0.370 1.216 -0.558 2.584 -0.808 RESID 65 (V): 2.598 0.472 0.139 0.002 -0.084 0.208 RESID 66 (G): -1.951 ----- 0.268 0.488 ----- 0.309 RESID 67 (K): 1.082 0.079 -0.908 -0.477 1.629 0.267 RESID 68 (E): 3.313 -0.201 0.293 1.203 0.076 -0.048 RESID 69 (S): 12.768 0.669 -2.112 -2.021 4.491 0.057 RESID 70 (N): 7.587 -0.024 -0.170 0.426 -0.508 0.324 RESID 71 (I): 8.940 -0.605 -1.056 -3.239 -2.991 1.721 RESID 72 (Q): -0.127 0.760 1.008 0.774 0.906 0.288 RESID 73 (T): 0.483 0.362 1.472 0.639 -0.155 0.818 RESID 74 (M): 5.277 -0.111 0.286 2.227 2.275 0.204 RESID 75 (G): 5.528 ----- -0.725 0.618 ----- 0.563 RESID 76 (G): 1.837 ----- 0.333 0.791 ----- 0.129 RESID 77 (K): 2.191 0.152 -0.593 0.842 0.337 -0.223 RESID 78 (T): -3.850 1.095 -0.715 -2.616 1.714 0.069 RESID 79 (F): 2.166 -0.182 -2.127 0.815 -1.188 0.151 RESID 80 (K): -0.290 0.222 1.440 -0.287 1.745 -0.300 RESID 81 (A): -0.783 0.410 0.643 -0.029 3.440 0.716 RESID 82 (T): 4.098 0.120 -1.287 -0.050 0.419 0.699 RESID 83 (V): 5.659 -0.570 -0.082 0.353 0.341 1.132 RESID 84 (Q): 1.653 0.110 0.180 0.591 -1.285 -0.505 RESID 85 (M): 2.001 0.371 -0.616 0.017 2.829 -0.117 RESID 86 (E): 7.541 0.355 -0.747 -1.684 3.316 0.649 RESID 87 (G): 7.645 ----- 0.428 2.101 ----- 0.623 RESID 88 (G): 6.257 ----- -1.884 0.791 ----- 0.948 RESID 89 (K): 0.118 0.302 -0.293 -1.570 1.292 0.230 RESID 90 (L): 2.128 -0.310 0.458 0.417 -0.017 0.581 RESID 91 (V): -0.547 0.031 1.264 1.553 0.547 0.185 RESID 92 (V): 5.635 -0.135 -1.162 0.604 0.920 0.951 RESID 93 (N): 7.285 -0.171 -1.097 1.179 0.412 -0.083 RESID 94 (F): 4.201 0.525 ----- -2.042 -1.461 0.383 RESID 95 (P): ----- -0.029 ----- 1.192 -1.494 ----- RESID 96 (N): 9.660 -0.208 -1.426 0.995 1.329 -0.622 RESID 97 (Y): -3.962 -0.173 -1.163 1.752 3.079 -0.029 RESID 98 (H): 4.816 -0.073 -0.641 -0.014 -1.182 -0.946 RESID 99 (Q): 8.107 0.665 1.311 0.550 -0.526 0.457 RESID 100 (T): 5.527 0.620 1.091 -1.779 -0.043 0.321 RESID 101 (S): 1.279 0.116 -0.363 0.607 -0.036 0.100 RESID 102 (E): 6.362 -0.174 -1.849 0.367 0.998 0.004 RESID 103 (I): 4.508 0.676 -0.045 -4.372 -2.446 -0.271 RESID 104 (V): 4.550 -0.091 1.161 0.110 0.627 0.245 RESID 105 (G): 5.145 ----- -1.004 0.896 ----- 0.175 RESID 106 (D): -0.701 -0.244 -2.356 0.244 -0.272 0.290 RESID 107 (K): -1.125 -0.047 -0.976 -0.475 0.686 -0.403 RESID 108 (L): 2.251 -0.327 0.849 0.161 -1.966 -0.201 RESID 109 (V): 7.005 -0.176 2.240 2.816 -1.314 0.749 RESID 110 (E): 3.224 0.491 0.855 0.613 0.666 0.124 RESID 111 (V): 2.555 -0.327 2.025 2.050 -0.443 0.304 RESID 112 (S): 4.554 -0.002 -0.543 1.040 -0.344 -0.088 RESID 113 (T): 3.960 0.048 1.279 -0.789 0.454 -0.124 RESID 114 (I): 5.242 -0.079 -0.042 0.565 2.486 -0.439 RESID 115 (G): 0.105 ----- -0.036 1.644 ----- -0.949 RESID 116 (G): 5.538 ----- 0.930 0.381 ----- 0.108 RESID 117 (V): 5.964 -0.263 -0.509 2.434 -0.413 0.642 RESID 118 (T): 3.371 -0.157 -0.250 0.570 0.349 0.267 RESID 119 (Y): 8.079 0.005 -0.303 0.403 0.156 0.614 RESID 120 (E): -1.090 -0.255 -1.720 -1.131 0.929 -2.036 RESID 121 (R): 2.000 0.041 0.259 0.700 3.258 -0.141 RESID 122 (V): 6.356 0.347 1.907 0.625 -1.054 0.133 RESID 123 (S): 6.982 0.207 -0.238 1.254 0.826 0.810 RESID 124 (K): 4.023 -0.227 -0.983 0.378 -0.772 -0.027 RESID 125 (R): 1.879 -0.156 0.508 1.701 -0.029 0.652 RESID 126 (L): 13.294 -0.233 0.557 0.449 1.898 1.003 DATA CS_STAT_INFO N RMS: 5.246 ppm Count: 124 Average Difference: -3.426 +/- 3.989 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 138 Average Difference: -0.046 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 123 Average Difference: 0.160 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 125 Average Difference: -0.441 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 112 Average Difference: -0.443 +/- 1.690 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 124 Average Difference: -0.145 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 118.472 2.632 RESID 2 (F): HA 4.290 4.290 4.693 -0.403 RESID 2 (F): C 173.700 173.700 175.225 -1.525 RESID 2 (F): CA 60.231 60.231 56.574 3.657 RESID 2 (F): CB 41.500 41.500 39.458 2.042 RESID 2 (F): H 9.313 9.313 9.593 -0.280 RESID 3 (T): N 112.612 112.612 117.373 -4.761 RESID 3 (T): HA 3.978 3.978 4.288 -0.310 RESID 3 (T): C 175.000 175.000 175.136 -0.136 RESID 3 (T): CA 63.715 63.715 64.696 -0.981 RESID 3 (T): CB 70.053 70.053 68.812 1.240 RESID 3 (T): H 7.116 7.116 7.605 -0.489 RESID 4 (G): N 118.625 118.625 114.070 4.555 RESID 4 (G): C 169.800 169.800 171.329 -1.529 RESID 4 (G): CA 45.460 45.460 45.417 0.043 RESID 4 (G): H 8.988 8.988 8.317 0.671 RESID 5 (K): N 122.048 122.048 120.686 1.362 RESID 5 (K): HA 5.150 5.150 5.414 -0.264 RESID 5 (K): C 174.400 174.400 174.538 -0.138 RESID 5 (K): CA 55.042 55.042 54.665 0.377 RESID 5 (K): CB 35.700 35.700 34.440 1.260 RESID 5 (K): H 7.791 7.791 7.703 0.088 RESID 6 (F): N 125.358 125.358 124.541 0.817 RESID 6 (F): HA 5.521 5.521 5.168 0.353 RESID 6 (F): C 173.900 173.900 174.717 -0.817 RESID 6 (F): CA 55.674 55.674 56.088 -0.414 RESID 6 (F): CB 43.260 43.260 42.959 0.301 RESID 6 (F): H 9.638 9.638 9.389 0.249 RESID 7 (E): N 126.103 126.103 120.860 5.243 RESID 7 (E): HA 5.150 5.150 4.767 0.383 RESID 7 (E): C 175.300 175.300 175.054 0.246 RESID 7 (E): CA 54.803 54.803 55.093 -0.290 RESID 7 (E): CB 35.300 35.300 32.786 2.514 RESID 7 (E): H 9.441 9.441 8.964 0.477 RESID 8 (M): N 131.059 131.059 126.915 4.144 RESID 8 (M): HA 4.380 4.380 4.538 -0.158 RESID 8 (M): C 173.700 173.700 175.763 -2.063 RESID 8 (M): CA 59.854 59.854 56.207 3.647 RESID 8 (M): CB 35.324 35.324 34.042 1.282 RESID 8 (M): H 8.162 8.162 8.416 -0.254 RESID 9 (E): N 129.267 129.267 125.460 3.807 RESID 9 (E): HA 4.641 4.641 4.526 0.115 RESID 9 (E): C 175.500 175.500 174.206 1.294 RESID 9 (E): CA 56.800 56.800 56.387 0.413 RESID 9 (E): CB 33.660 33.660 31.420 2.240 RESID 9 (E): H 10.218 10.218 8.493 1.725 RESID 10 (S): N 116.706 116.706 116.103 0.603 RESID 10 (S): HA 4.811 4.811 4.623 0.188 RESID 10 (S): C 171.100 171.100 173.222 -2.122 RESID 10 (S): CA 57.702 57.702 58.840 -1.138 RESID 10 (S): CB 65.777 65.777 64.677 1.100 RESID 10 (S): H 8.473 8.473 8.109 0.364 RESID 11 (E): N 118.423 118.423 126.629 -8.206 RESID 11 (E): HA 5.392 5.392 4.551 0.841 RESID 11 (E): C 174.800 174.800 175.425 -0.625 RESID 11 (E): CA 54.711 54.711 55.644 -0.933 RESID 11 (E): CB 31.779 31.779 31.010 0.769 RESID 11 (E): H 8.423 8.423 8.639 -0.216 RESID 12 (K): N 121.837 121.837 125.854 -4.017 RESID 12 (K): HA 4.617 4.617 4.490 0.127 RESID 12 (K): C 174.400 174.400 174.287 0.113 RESID 12 (K): CA 56.185 56.185 56.054 0.131 RESID 12 (K): CB 37.424 37.424 33.584 3.840 RESID 12 (K): H 8.247 8.247 8.443 -0.196 RESID 13 (N): N 119.574 119.574 118.710 0.864 RESID 13 (N): HA 4.691 4.691 4.207 0.484 RESID 13 (N): C 174.900 174.900 174.707 0.193 RESID 13 (N): CA 54.180 54.180 53.682 0.498 RESID 13 (N): CB 36.800 36.800 38.097 -1.297 RESID 13 (N): H 8.813 8.813 8.620 0.193 RESID 14 (Y): N 120.449 120.449 115.899 4.550 RESID 14 (Y): HA 4.270 4.270 4.041 0.229 RESID 14 (Y): C 175.900 175.900 176.733 -0.833 RESID 14 (Y): CA 63.201 63.201 60.312 2.889 RESID 14 (Y): CB 40.046 40.046 37.295 2.751 RESID 14 (Y): H 8.519 8.519 7.920 0.599 RESID 15 (D): N 119.792 119.792 120.427 -0.635 RESID 15 (D): HA 3.800 3.800 4.320 -0.520 RESID 15 (D): C 178.400 178.400 178.416 -0.016 RESID 15 (D): CA 59.536 59.536 58.319 1.216 RESID 15 (D): CB 41.300 41.300 39.723 1.577 RESID 15 (D): H 8.552 8.552 7.877 0.675 RESID 16 (E): N 119.131 119.131 119.434 -0.303 RESID 16 (E): HA 3.938 3.938 4.115 -0.177 RESID 16 (E): C 178.800 178.800 178.721 0.079 RESID 16 (E): CA 59.153 59.153 58.871 0.282 RESID 16 (E): CB 30.009 30.009 29.131 0.878 RESID 16 (E): H 8.830 8.830 8.338 0.492 RESID 17 (F): N 120.758 120.758 122.376 -1.618 RESID 17 (F): HA 4.083 4.083 4.203 -0.120 RESID 17 (F): C 176.500 176.500 176.998 -0.498 RESID 17 (F): CA 62.140 62.140 61.848 0.292 RESID 17 (F): CB 41.595 41.595 39.345 2.250 RESID 17 (F): H 7.815 7.815 8.177 -0.362 RESID 18 (M): N 117.491 117.491 117.270 0.221 RESID 18 (M): HA 3.966 3.966 4.144 -0.178 RESID 18 (M): C 178.500 178.500 178.630 -0.130 RESID 18 (M): CA 56.848 56.848 57.384 -0.536 RESID 18 (M): CB 31.757 31.757 31.543 0.214 RESID 18 (M): H 8.412 8.412 8.579 -0.167 RESID 19 (K): N 118.604 118.604 121.093 -2.489 RESID 19 (K): HA 3.940 3.940 4.293 -0.353 RESID 19 (K): C 180.300 180.300 179.451 0.849 RESID 19 (K): CA 59.579 59.579 59.340 0.238 RESID 19 (K): CB 32.527 32.527 32.534 -0.007 RESID 19 (K): H 7.085 7.085 7.695 -0.610 RESID 20 (L): N 124.606 124.606 119.315 5.291 RESID 20 (L): HA 3.978 3.978 3.990 -0.012 RESID 20 (L): C 178.000 178.000 178.811 -0.811 RESID 20 (L): CA 57.330 57.330 57.332 -0.002 RESID 20 (L): CB 41.995 41.995 42.011 -0.016 RESID 20 (L): H 7.252 7.252 8.195 -0.943 RESID 21 (L): N 121.068 121.068 117.941 3.127 RESID 21 (L): HA 3.745 3.745 3.885 -0.140 RESID 21 (L): C 175.900 175.900 177.752 -1.852 RESID 21 (L): CA 55.370 55.370 55.356 0.014 RESID 21 (L): CB 43.021 43.021 41.610 1.411 RESID 21 (L): H 7.720 7.720 8.113 -0.393 RESID 22 (G): N 106.136 106.136 104.465 1.671 RESID 22 (G): C 174.600 174.600 174.155 0.445 RESID 22 (G): CA 45.354 45.354 44.289 1.065 RESID 22 (G): H 7.390 7.390 7.607 -0.217 RESID 23 (I): N 123.300 123.300 121.993 1.307 RESID 23 (I): HA 3.875 3.875 4.048 -0.173 RESID 23 (I): C 175.400 175.400 175.812 -0.412 RESID 23 (I): CA 58.887 58.887 61.134 -2.247 RESID 23 (I): CB 35.736 35.736 37.567 -1.831 RESID 23 (I): H 7.332 7.332 8.219 -0.887 RESID 24 (S): N 125.085 125.085 124.602 0.483 RESID 24 (S): HA 4.266 4.266 4.329 -0.063 RESID 24 (S): C 175.700 175.700 174.415 1.285 RESID 24 (S): CA 59.034 59.034 61.326 -2.292 RESID 24 (S): CB 64.309 64.309 63.514 0.795 RESID 24 (S): H 8.557 8.557 8.963 -0.406 RESID 25 (S): N 121.150 121.150 112.264 8.886 RESID 25 (S): HA 3.957 3.957 4.428 -0.471 RESID 25 (S): C 176.200 176.200 174.629 1.571 RESID 25 (S): CA 62.438 62.438 58.266 4.172 RESID 25 (S): CB 62.732 62.732 63.210 -0.478 RESID 25 (S): H 8.981 8.981 7.708 1.273 RESID 26 (D): N 121.524 121.524 123.481 -1.957 RESID 26 (D): HA 4.362 4.362 4.374 -0.012 RESID 26 (D): C 178.500 178.500 177.862 0.638 RESID 26 (D): CA 56.867 56.867 56.902 -0.035 RESID 26 (D): CB 40.125 40.125 40.557 -0.432 RESID 26 (D): H 8.651 8.651 8.621 0.030 RESID 27 (V): N 125.741 125.741 119.357 6.384 RESID 27 (V): HA 3.446 3.446 3.308 0.138 RESID 27 (V): C 176.800 176.800 178.060 -1.260 RESID 27 (V): CA 66.436 66.436 65.345 1.091 RESID 27 (V): CB 31.103 31.103 31.172 -0.069 RESID 27 (V): H 7.336 7.336 7.762 -0.426 RESID 28 (I): N 123.631 123.631 120.123 3.508 RESID 28 (I): HA 3.445 3.445 3.726 -0.281 RESID 28 (I): C 179.600 179.600 177.989 1.611 RESID 28 (I): CA 65.934 65.934 64.790 1.144 RESID 28 (I): CB 37.981 37.981 37.007 0.974 RESID 28 (I): H 8.363 8.363 7.757 0.606 RESID 29 (E): N 118.657 118.657 118.389 0.268 RESID 29 (E): HA 4.360 4.360 4.128 0.232 RESID 29 (E): C 178.900 178.900 178.877 0.023 RESID 29 (E): CA 58.567 58.567 59.072 -0.505 RESID 29 (E): CB 29.141 29.141 29.238 -0.096 RESID 29 (E): H 7.528 7.528 8.785 -1.257 RESID 30 (K): N 123.425 123.425 118.978 4.447 RESID 30 (K): HA 4.092 4.092 4.329 -0.237 RESID 30 (K): C 178.900 178.900 178.478 0.422 RESID 30 (K): CA 59.635 59.635 57.087 2.548 RESID 30 (K): CB 33.338 33.338 31.912 1.427 RESID 30 (K): H 7.829 7.829 7.535 0.294 RESID 31 (A): N 121.488 121.488 123.171 -1.683 RESID 31 (A): HA 4.332 4.332 4.088 0.244 RESID 31 (A): C 178.500 178.500 179.591 -1.091 RESID 31 (A): CA 52.830 52.830 55.189 -2.359 RESID 31 (A): CB 19.178 19.178 18.307 0.871 RESID 31 (A): H 8.515 8.515 8.592 -0.077 RESID 32 (R): N 124.006 124.006 117.492 6.514 RESID 32 (R): HA 3.586 3.586 3.405 0.181 RESID 32 (R): C 177.200 177.200 177.980 -0.780 RESID 32 (R): CA 59.300 59.300 59.256 0.044 RESID 32 (R): CB 30.580 30.580 29.605 0.975 RESID 32 (R): H 7.233 7.233 8.104 -0.871 RESID 33 (N): N 120.925 120.925 118.333 2.592 RESID 33 (N): HA 4.362 4.362 4.579 -0.217 RESID 33 (N): C 173.900 173.900 177.855 -3.955 RESID 33 (N): CA 54.461 54.461 56.026 -1.565 RESID 33 (N): CB 38.220 38.220 38.662 -0.442 RESID 33 (N): H 9.102 9.102 7.699 1.403 RESID 34 (F): N 124.992 124.992 121.049 3.943 RESID 34 (F): HA 4.315 4.315 4.441 -0.126 RESID 34 (F): C 175.800 175.800 175.164 0.636 RESID 34 (F): CA 59.642 59.642 58.600 1.042 RESID 34 (F): CB 40.256 40.256 40.073 0.183 RESID 34 (F): H 7.956 7.956 8.309 -0.353 RESID 35 (K): N 131.675 131.675 117.030 14.645 RESID 35 (K): HA 4.242 4.242 4.003 0.239 RESID 35 (K): C 172.900 172.900 175.236 -2.336 RESID 35 (K): CA 55.485 55.485 57.209 -1.724 RESID 35 (K): CB 31.131 31.131 31.101 0.030 RESID 35 (K): H 7.962 7.962 7.660 0.302 RESID 36 (I): N 129.290 129.290 123.328 5.962 RESID 36 (I): HA 4.332 4.332 4.376 -0.044 RESID 36 (I): C 176.800 176.800 176.092 0.708 RESID 36 (I): CA 63.928 63.928 58.682 5.245 RESID 36 (I): CB 39.640 39.640 38.897 0.744 RESID 36 (I): H 7.790 7.790 8.430 -0.640 RESID 37 (V): N 134.011 134.011 120.179 13.832 RESID 37 (V): HA 5.391 5.391 5.015 0.376 RESID 37 (V): C 175.300 175.300 174.642 0.658 RESID 37 (V): CA 60.902 60.902 60.306 0.596 RESID 37 (V): CB 34.272 34.272 35.546 -1.274 RESID 37 (V): H 8.490 8.490 8.396 0.094 RESID 38 (T): N 129.769 129.769 120.602 9.167 RESID 38 (T): HA 5.124 5.124 5.252 -0.128 RESID 38 (T): C 173.200 173.200 173.493 -0.293 RESID 38 (T): CA 62.291 62.291 62.111 0.180 RESID 38 (T): CB 70.294 70.294 71.666 -1.372 RESID 38 (T): H 9.522 9.522 9.233 0.289 RESID 39 (E): N 131.503 131.503 128.578 2.925 RESID 39 (E): HA 5.230 5.230 4.926 0.304 RESID 39 (E): C 174.100 174.100 175.346 -1.246 RESID 39 (E): CA 54.816 54.816 56.508 -1.692 RESID 39 (E): CB 33.580 33.580 31.159 2.421 RESID 39 (E): H 9.452 9.452 9.225 0.227 RESID 40 (V): N 129.937 129.937 123.677 6.260 RESID 40 (V): HA 4.870 4.870 4.828 0.042 RESID 40 (V): C 175.900 175.900 174.677 1.223 RESID 40 (V): CA 60.664 60.664 60.595 0.069 RESID 40 (V): CB 35.063 35.063 34.240 0.823 RESID 40 (V): H 9.449 9.449 9.107 0.342 RESID 41 (Q): N 129.830 129.830 125.535 4.295 RESID 41 (Q): HA 4.532 4.532 4.737 -0.205 RESID 41 (Q): C 173.100 173.100 173.652 -0.552 RESID 41 (Q): CA 55.706 55.706 55.325 0.382 RESID 41 (Q): CB 31.400 31.400 32.637 -1.237 RESID 41 (Q): H 9.051 9.051 9.087 -0.036 RESID 42 (Q): N 131.520 131.520 124.478 7.042 RESID 42 (Q): HA 4.313 4.313 4.910 -0.597 RESID 42 (Q): C 173.700 173.700 173.691 0.009 RESID 42 (Q): CA 53.975 53.975 54.586 -0.611 RESID 42 (Q): CB 30.050 30.050 33.384 -3.334 RESID 42 (Q): H 8.334 8.334 8.522 -0.188 RESID 43 (D): N 131.600 131.600 119.992 11.608 RESID 43 (D): HA 4.771 4.771 4.612 0.159 RESID 43 (D): C 175.700 175.700 175.668 0.032 RESID 43 (D): CA 52.764 52.764 53.334 -0.570 RESID 43 (D): CB 41.940 41.940 43.036 -1.096 RESID 43 (D): H 8.860 8.860 8.652 0.208 RESID 44 (G): N 117.374 117.374 113.619 3.755 RESID 44 (G): C 174.100 174.100 174.597 -0.497 RESID 44 (G): CA 47.653 47.653 47.129 0.524 RESID 44 (G): H 8.845 8.845 8.580 0.265 RESID 45 (Q): N 128.230 128.230 125.216 3.014 RESID 45 (Q): HA 4.496 4.496 4.562 -0.066 RESID 45 (Q): C 174.400 174.400 175.195 -0.795 RESID 45 (Q): CA 55.735 55.735 56.378 -0.643 RESID 45 (Q): CB 29.921 29.921 29.704 0.217 RESID 45 (Q): H 8.973 8.973 8.506 0.467 RESID 46 (D): N 122.800 122.800 120.422 2.378 RESID 46 (D): HA 5.132 5.132 4.891 0.241 RESID 46 (D): C 174.800 174.800 174.289 0.511 RESID 46 (D): CA 54.400 54.400 53.619 0.781 RESID 46 (D): CB 41.648 41.648 41.684 -0.035 RESID 46 (D): H 8.025 8.025 7.914 0.111 RESID 47 (F): N 124.596 124.596 125.904 -1.308 RESID 47 (F): HA 5.054 5.054 4.611 0.443 RESID 47 (F): C 176.500 176.500 174.623 1.877 RESID 47 (F): CA 57.222 57.222 56.250 0.972 RESID 47 (F): CB 43.761 43.761 41.260 2.501 RESID 47 (F): H 9.285 9.285 8.906 0.379 RESID 48 (T): N 120.954 120.954 120.746 0.208 RESID 48 (T): HA 4.843 4.843 4.996 -0.153 RESID 48 (T): C 172.800 172.800 173.500 -0.700 RESID 48 (T): CA 63.213 63.213 62.098 1.115 RESID 48 (T): CB 69.966 69.966 70.407 -0.441 RESID 48 (T): H 8.777 8.777 9.106 -0.329 RESID 49 (W): N 134.260 134.260 131.043 3.217 RESID 49 (W): HA 5.077 5.077 5.147 -0.070 RESID 49 (W): C 175.900 175.900 173.507 2.393 RESID 49 (W): CA 57.930 57.930 56.322 1.607 RESID 49 (W): CB 32.726 32.726 31.444 1.282 RESID 49 (W): H 9.841 9.841 9.592 0.249 RESID 50 (S): N 130.865 130.865 123.937 6.928 RESID 50 (S): HA 6.292 6.292 5.511 0.781 RESID 50 (S): C 172.300 172.300 173.208 -0.908 RESID 50 (S): CA 57.437 57.437 57.460 -0.023 RESID 50 (S): CB 65.922 65.922 66.672 -0.750 RESID 50 (S): H 9.602 9.602 9.279 0.323 RESID 51 (Q): N 124.467 124.467 123.085 1.382 RESID 51 (Q): HA 5.247 5.247 5.425 -0.178 RESID 51 (Q): C 174.700 174.700 175.047 -0.347 RESID 51 (Q): CA 57.100 57.100 54.580 2.520 RESID 51 (Q): CB 28.600 28.600 31.988 -3.388 RESID 51 (Q): H 9.078 9.078 8.732 0.346 RESID 52 (H): N 125.488 125.488 121.180 4.308 RESID 52 (H): HA 5.565 5.565 5.333 0.232 RESID 52 (H): C 174.300 174.300 174.638 -0.338 RESID 52 (H): CA 54.540 54.540 54.962 -0.422 RESID 52 (H): CB 29.703 29.703 31.912 -2.209 RESID 52 (H): H 9.684 9.684 9.416 0.268 RESID 53 (Y): N 123.991 123.991 122.825 1.166 RESID 53 (Y): HA 5.322 5.322 5.132 0.190 RESID 53 (Y): C 174.200 174.200 175.516 -1.316 RESID 53 (Y): CA 55.560 55.560 55.341 0.219 RESID 53 (Y): CB 40.468 40.468 39.760 0.708 RESID 53 (Y): H 8.636 8.636 8.453 0.183 RESID 54 (S): N 120.406 120.406 117.048 3.358 RESID 54 (S): HA 2.571 2.571 3.844 -1.273 RESID 54 (S): C 173.700 173.700 175.498 -1.798 RESID 54 (S): CA 60.977 60.977 59.812 1.165 RESID 54 (S): CB 63.148 63.148 62.411 0.737 RESID 54 (S): H 8.333 8.333 9.047 -0.714 RESID 55 (G): N 112.039 112.039 107.327 4.712 RESID 55 (G): C 175.200 175.200 174.687 0.513 RESID 55 (G): CA 45.907 45.907 44.904 1.002 RESID 55 (G): H 8.451 8.451 8.290 0.161 RESID 56 (G): N 109.789 109.789 108.854 0.935 RESID 56 (G): C 174.500 174.500 173.711 0.789 RESID 56 (G): CA 46.420 46.420 44.787 1.633 RESID 56 (G): H 8.021 8.021 7.812 0.209 RESID 57 (H): N 118.585 118.585 120.312 -1.727 RESID 57 (H): HA 4.485 4.485 4.656 -0.171 RESID 57 (H): C 173.700 173.700 173.206 0.494 RESID 57 (H): CA 56.141 56.141 54.501 1.640 RESID 57 (H): CB 29.904 29.904 31.034 -1.129 RESID 57 (H): H 6.274 6.274 7.497 -1.223 RESID 58 (T): N 120.326 120.326 122.602 -2.276 RESID 58 (T): HA 5.489 5.489 4.507 0.982 RESID 58 (T): C 173.500 173.500 173.378 0.122 RESID 58 (T): CA 61.950 61.950 61.337 0.613 RESID 58 (T): CB 72.461 72.461 69.630 2.830 RESID 58 (T): H 8.588 8.588 8.129 0.459 RESID 59 (M): N 129.782 129.782 124.440 5.342 RESID 59 (M): HA 5.008 5.008 4.951 0.057 RESID 59 (M): C 173.900 173.900 174.573 -0.673 RESID 59 (M): CA 55.106 55.106 54.307 0.799 RESID 59 (M): CB 36.583 36.583 35.389 1.194 RESID 59 (M): H 9.136 9.136 8.845 0.291 RESID 60 (T): N 123.344 123.344 115.594 7.750 RESID 60 (T): HA 5.103 5.103 4.551 0.552 RESID 60 (T): C 172.600 172.600 174.600 -2.000 RESID 60 (T): CA 62.397 62.397 60.709 1.688 RESID 60 (T): CB 71.632 71.632 69.829 1.803 RESID 60 (T): H 8.751 8.751 8.506 0.245 RESID 61 (N): N 127.403 127.403 123.939 3.464 RESID 61 (N): HA 5.181 5.181 5.144 0.037 RESID 61 (N): C 172.400 172.400 173.872 -1.472 RESID 61 (N): CA 53.013 53.013 52.935 0.078 RESID 61 (N): CB 45.679 45.679 40.243 5.436 RESID 61 (N): H 8.913 8.913 8.978 -0.065 RESID 62 (K): N 123.956 123.956 125.451 -1.495 RESID 62 (K): HA 5.488 5.488 5.492 -0.004 RESID 62 (K): C 174.800 174.800 175.806 -1.006 RESID 62 (K): CA 55.258 55.258 55.926 -0.668 RESID 62 (K): CB 36.290 36.290 34.416 1.874 RESID 62 (K): H 9.274 9.274 8.293 0.981 RESID 63 (F): N 117.353 117.353 121.673 -4.320 RESID 63 (F): HA 4.956 4.956 5.013 -0.057 RESID 63 (F): C 172.500 172.500 173.777 -1.277 RESID 63 (F): CA 56.417 56.417 55.911 0.506 RESID 63 (F): CB 41.298 41.298 41.587 -0.289 RESID 63 (F): H 8.315 8.315 9.027 -0.712 RESID 64 (T): N 120.981 120.981 117.739 3.242 RESID 64 (T): HA 5.497 5.497 4.804 0.693 RESID 64 (T): C 175.500 175.500 174.590 0.910 RESID 64 (T): CA 61.318 61.318 62.145 -0.827 RESID 64 (T): CB 72.186 72.186 69.217 2.969 RESID 64 (T): H 8.034 8.034 8.591 -0.557 RESID 65 (V): N 130.369 130.369 127.366 3.003 RESID 65 (V): HA 3.998 3.998 3.634 0.364 RESID 65 (V): C 176.800 176.800 176.332 0.468 RESID 65 (V): CA 64.724 64.724 63.666 1.058 RESID 65 (V): CB 32.150 32.150 32.069 0.081 RESID 65 (V): H 9.239 9.239 7.884 1.355 RESID 66 (G): N 113.765 113.765 115.670 -1.905 RESID 66 (G): C 173.200 173.200 173.707 -0.507 RESID 66 (G): CA 45.457 45.457 45.433 0.024 RESID 66 (G): H 9.180 9.180 8.705 0.475 RESID 67 (K): N 122.870 122.870 119.281 3.589 RESID 67 (K): HA 4.714 4.714 4.721 -0.007 RESID 67 (K): C 174.600 174.600 174.181 0.419 RESID 67 (K): CA 54.445 54.445 54.473 -0.028 RESID 67 (K): CB 36.184 36.184 35.642 0.542 RESID 67 (K): H 7.909 7.909 7.500 0.409 RESID 68 (E): N 129.229 129.229 121.175 8.054 RESID 68 (E): HA 4.243 4.243 5.006 -0.763 RESID 68 (E): C 176.600 176.600 175.897 0.703 RESID 68 (E): CA 58.298 58.298 54.622 3.676 RESID 68 (E): CB 30.363 30.363 31.885 -1.522 RESID 68 (E): H 8.809 8.809 8.479 0.330 RESID 69 (S): N 125.649 125.649 115.389 10.260 RESID 69 (S): HA 5.017 5.017 4.248 0.769 RESID 69 (S): C 171.300 171.300 173.409 -2.109 RESID 69 (S): CA 58.046 58.046 59.139 -1.093 RESID 69 (S): CB 67.030 67.030 62.242 4.788 RESID 69 (S): H 9.112 9.112 8.941 0.171 RESID 70 (N): N 124.967 124.967 117.575 7.392 RESID 70 (N): HA 4.917 4.917 4.878 0.039 RESID 70 (N): C 173.400 173.400 174.155 -0.755 RESID 70 (N): CA 53.750 53.750 53.293 0.457 RESID 70 (N): CB 39.351 39.351 39.544 -0.193 RESID 70 (N): H 8.750 8.750 8.332 0.418 RESID 71 (I): N 129.158 129.158 122.965 6.193 RESID 71 (I): HA 4.069 4.069 4.120 -0.051 RESID 71 (I): C 173.200 173.200 174.320 -1.120 RESID 71 (I): CA 57.377 57.377 61.032 -3.655 RESID 71 (I): CB 37.346 37.346 38.097 -0.751 RESID 71 (I): H 9.007 9.007 7.365 1.642 RESID 72 (Q): N 126.221 126.221 127.894 -1.673 RESID 72 (Q): HA 5.565 5.565 5.095 0.470 RESID 72 (Q): C 176.400 176.400 175.807 0.593 RESID 72 (Q): CA 54.526 54.526 54.414 0.112 RESID 72 (Q): CB 32.467 32.467 31.635 0.832 RESID 72 (Q): H 8.980 8.980 8.619 0.361 RESID 73 (T): N 113.830 113.830 114.323 -0.493 RESID 73 (T): HA 4.500 4.500 4.384 0.116 RESID 73 (T): C 176.900 176.900 175.488 1.412 RESID 73 (T): CA 60.560 60.560 60.708 -0.148 RESID 73 (T): CB 69.884 69.884 70.983 -1.099 RESID 73 (T): H 8.747 8.747 8.872 -0.125 RESID 74 (M): N 123.527 123.527 118.067 5.460 RESID 74 (M): HA 4.233 4.233 4.449 -0.216 RESID 74 (M): C 177.900 177.900 178.081 -0.181 RESID 74 (M): CA 59.644 59.644 57.299 2.345 RESID 74 (M): CB 33.366 33.366 31.395 1.971 RESID 74 (M): H 8.913 8.913 8.652 0.261 RESID 75 (G): N 107.692 107.692 102.371 5.321 RESID 75 (G): C 174.800 174.800 174.962 -0.162 RESID 75 (G): CA 45.422 45.422 44.898 0.524 RESID 75 (G): H 8.155 8.155 7.669 0.486 RESID 76 (G): N 110.712 110.712 107.925 2.787 RESID 76 (G): C 174.400 174.400 173.791 0.609 RESID 76 (G): CA 45.613 45.613 44.622 0.991 RESID 76 (G): H 7.771 7.771 7.597 0.174 RESID 77 (K): N 124.365 124.365 121.563 2.802 RESID 77 (K): HA 4.480 4.480 4.552 -0.072 RESID 77 (K): C 175.700 175.700 175.981 -0.281 RESID 77 (K): CA 56.146 56.146 54.849 1.297 RESID 77 (K): CB 33.100 33.100 33.724 -0.624 RESID 77 (K): H 7.619 7.619 8.114 -0.495 RESID 78 (T): N 120.355 120.355 123.787 -3.432 RESID 78 (T): HA 5.583 5.583 5.332 0.251 RESID 78 (T): C 173.900 173.900 174.360 -0.460 RESID 78 (T): CA 61.306 61.306 62.995 -1.689 RESID 78 (T): CB 70.656 70.656 69.427 1.229 RESID 78 (T): H 8.490 8.490 8.582 -0.092 RESID 79 (F): N 127.275 127.275 124.180 3.095 RESID 79 (F): HA 4.919 4.919 5.055 -0.136 RESID 79 (F): C 171.600 171.600 173.145 -1.545 RESID 79 (F): CA 55.569 55.569 55.083 0.486 RESID 79 (F): CB 39.897 39.897 40.984 -1.087 RESID 79 (F): H 9.338 9.338 9.305 0.033 RESID 80 (K): N 121.070 121.070 120.126 0.944 RESID 80 (K): HA 4.932 4.932 4.686 0.246 RESID 80 (K): C 176.100 176.100 174.169 1.931 RESID 80 (K): CA 54.931 54.931 54.991 -0.060 RESID 80 (K): CB 34.559 34.559 33.082 1.477 RESID 80 (K): H 8.379 8.379 8.690 -0.311 RESID 81 (A): N 125.676 125.676 126.097 -0.421 RESID 81 (A): HA 4.821 4.821 4.408 0.413 RESID 81 (A): C 176.200 176.200 175.202 0.998 RESID 81 (A): CA 51.108 51.108 51.249 -0.141 RESID 81 (A): CB 24.310 24.310 20.570 3.740 RESID 81 (A): H 8.874 8.874 8.046 0.828 RESID 82 (T): N 122.024 122.024 116.774 5.250 RESID 82 (T): HA 4.480 4.480 4.464 0.016 RESID 82 (T): C 172.900 172.900 174.641 -1.741 RESID 82 (T): CA 61.874 61.874 62.855 -0.981 RESID 82 (T): CB 68.955 68.955 68.496 0.460 RESID 82 (T): H 8.941 8.941 8.387 0.554 RESID 83 (V): N 133.618 133.618 128.787 4.831 RESID 83 (V): HA 3.740 3.740 4.001 -0.261 RESID 83 (V): C 175.200 175.200 175.244 -0.044 RESID 83 (V): CA 62.410 62.410 63.073 -0.663 RESID 83 (V): CB 32.277 32.277 30.711 1.566 RESID 83 (V): H 9.570 9.570 8.143 1.427 RESID 84 (Q): N 127.425 127.425 127.737 -0.312 RESID 84 (Q): HA 4.921 4.921 4.670 0.251 RESID 84 (Q): C 174.400 174.400 174.366 0.034 RESID 84 (Q): CA 54.058 54.058 54.681 -0.623 RESID 84 (Q): CB 31.331 31.331 31.618 -0.287 RESID 84 (Q): H 8.283 8.283 8.975 -0.692 RESID 85 (M): N 122.734 122.734 122.152 0.582 RESID 85 (M): HA 5.556 5.556 5.402 0.154 RESID 85 (M): C 175.500 175.500 174.829 0.671 RESID 85 (M): CA 54.611 54.611 54.838 -0.227 RESID 85 (M): CB 35.819 35.819 35.547 0.272 RESID 85 (M): H 8.776 8.776 8.466 0.310 RESID 86 (E): N 129.873 129.873 125.614 4.259 RESID 86 (E): HA 4.642 4.642 4.648 -0.006 RESID 86 (E): C 177.000 177.000 176.807 0.193 RESID 86 (E): CA 54.885 54.885 56.058 -1.173 RESID 86 (E): CB 31.464 31.464 31.493 -0.029 RESID 86 (E): H 9.093 9.093 9.045 0.048 RESID 87 (G): N 120.820 120.820 114.046 6.774 RESID 87 (G): C 175.300 175.300 175.051 0.249 RESID 87 (G): CA 47.818 47.818 45.328 2.490 RESID 87 (G): H 9.251 9.251 9.032 0.219 RESID 88 (G): N 112.669 112.669 105.895 6.774 RESID 88 (G): C 172.900 172.900 173.599 -0.699 RESID 88 (G): CA 45.475 45.475 44.730 0.745 RESID 88 (G): H 8.723 8.723 8.392 0.331 RESID 89 (K): N 122.617 122.617 119.999 2.618 RESID 89 (K): HA 5.050 5.050 5.091 -0.041 RESID 89 (K): C 175.900 175.900 175.407 0.493 RESID 89 (K): CA 55.100 55.100 55.005 0.094 RESID 89 (K): CB 34.705 34.705 34.779 -0.074 RESID 89 (K): H 7.883 7.883 7.479 0.404 RESID 90 (L): N 125.886 125.886 123.619 2.267 RESID 90 (L): HA 4.906 4.906 5.523 -0.617 RESID 90 (L): C 176.800 176.800 175.492 1.308 RESID 90 (L): CA 54.128 54.128 53.441 0.687 RESID 90 (L): CB 42.990 42.990 44.959 -1.970 RESID 90 (L): H 9.062 9.062 8.978 0.084 RESID 91 (V): N 123.500 123.500 122.175 1.325 RESID 91 (V): HA 4.798 4.798 4.934 -0.136 RESID 91 (V): C 175.000 175.000 173.115 1.885 RESID 91 (V): CA 61.176 61.176 59.780 1.396 RESID 91 (V): CB 35.762 35.762 36.166 -0.404 RESID 91 (V): H 8.791 8.791 8.796 -0.005 RESID 92 (V): N 125.622 125.622 119.468 6.154 RESID 92 (V): HA 4.360 4.360 4.540 -0.180 RESID 92 (V): C 172.800 172.800 173.813 -1.013 RESID 92 (V): CA 59.785 59.785 58.960 0.825 RESID 92 (V): CB 35.409 35.409 35.153 0.256 RESID 92 (V): H 8.477 8.477 7.854 0.623 RESID 93 (N): N 124.962 124.962 119.710 5.252 RESID 93 (N): HA 5.363 5.363 5.470 -0.107 RESID 93 (N): C 173.000 173.000 174.126 -1.126 RESID 93 (N): CA 53.380 53.380 52.250 1.130 RESID 93 (N): CB 42.652 42.652 41.925 0.727 RESID 93 (N): H 8.104 8.104 8.377 -0.273 RESID 94 (F): N 125.723 125.723 123.117 2.606 RESID 94 (F): HA 5.369 5.369 4.852 0.517 RESID 94 (F): CA 53.724 53.724 55.689 -1.965 RESID 94 (F): CB 39.300 39.300 39.594 -0.294 RESID 94 (F): H 9.053 9.053 9.080 -0.027 RESID 95 (P): HA 4.339 4.339 4.331 0.008 RESID 95 (P): CA 65.861 65.861 65.118 0.743 RESID 95 (P): CB 30.636 30.636 32.068 -1.431 RESID 96 (N): N 121.150 121.150 113.255 7.895 RESID 96 (N): HA 4.537 4.537 4.749 -0.212 RESID 96 (N): C 173.100 173.100 174.488 -1.388 RESID 96 (N): CA 54.211 54.211 53.218 0.993 RESID 96 (N): CB 39.730 39.730 38.681 1.048 RESID 96 (N): H 7.779 7.779 8.619 -0.840 RESID 97 (Y): N 118.785 118.785 121.829 -3.044 RESID 97 (Y): HA 5.081 5.081 5.406 -0.325 RESID 97 (Y): C 173.100 173.100 174.119 -1.019 RESID 97 (Y): CA 59.513 59.513 56.996 2.517 RESID 97 (Y): CB 43.200 43.200 40.527 2.673 RESID 97 (Y): H 7.914 7.914 7.905 0.009 RESID 98 (H): N 129.852 129.852 126.836 3.016 RESID 98 (H): HA 5.271 5.271 5.158 0.113 RESID 98 (H): C 171.800 171.800 172.586 -0.786 RESID 98 (H): CA 54.033 54.033 53.957 0.076 RESID 98 (H): CB 32.630 32.630 33.421 -0.791 RESID 98 (H): H 7.844 7.844 9.029 -1.185 RESID 99 (Q): N 128.968 128.968 125.013 3.955 RESID 99 (Q): HA 5.387 5.387 4.512 0.875 RESID 99 (Q): C 174.800 174.800 174.005 0.795 RESID 99 (Q): CA 54.544 54.544 53.636 0.908 RESID 99 (Q): CB 32.463 32.463 33.299 -0.836 RESID 99 (Q): H 7.985 7.985 8.135 -0.150 RESID 100 (T): N 117.419 117.419 117.959 -0.540 RESID 100 (T): HA 5.580 5.580 5.065 0.515 RESID 100 (T): C 174.200 174.200 173.263 0.937 RESID 100 (T): CA 59.808 59.808 61.755 -1.947 RESID 100 (T): CB 71.927 71.927 70.748 1.179 RESID 100 (T): H 8.740 8.740 8.107 0.633 RESID 101 (S): N 119.338 119.338 122.301 -2.963 RESID 101 (S): HA 5.451 5.451 5.461 -0.010 RESID 101 (S): C 172.600 172.600 172.683 -0.083 RESID 101 (S): CA 57.920 57.920 57.666 0.254 RESID 101 (S): CB 66.137 66.137 66.469 -0.332 RESID 101 (S): H 8.624 8.624 9.258 -0.634 RESID 102 (E): N 127.385 127.385 121.666 5.719 RESID 102 (E): HA 4.970 4.970 4.718 0.252 RESID 102 (E): C 172.700 172.700 173.521 -0.821 RESID 102 (E): CA 55.405 55.405 55.082 0.323 RESID 102 (E): CB 34.797 34.797 33.692 1.105 RESID 102 (E): H 9.138 9.138 9.272 -0.134 RESID 103 (I): N 127.226 127.226 121.657 5.569 RESID 103 (I): HA 4.974 4.974 4.648 0.326 RESID 103 (I): C 176.400 176.400 174.870 1.530 RESID 103 (I): CA 57.479 57.479 59.748 -2.269 RESID 103 (I): CB 35.168 35.168 39.639 -4.471 RESID 103 (I): H 8.398 8.398 8.811 -0.413 RESID 104 (V): N 132.916 132.916 128.168 4.748 RESID 104 (V): HA 4.201 4.201 4.423 -0.222 RESID 104 (V): C 177.200 177.200 175.684 1.516 RESID 104 (V): CA 61.414 61.414 60.928 0.485 RESID 104 (V): CB 33.442 33.442 34.078 -0.636 RESID 104 (V): H 9.104 9.104 9.062 0.042 RESID 105 (G): N 122.576 122.576 117.726 4.850 RESID 105 (G): C 174.200 174.200 174.550 -0.350 RESID 105 (G): CA 47.818 47.818 47.281 0.537 RESID 105 (G): H 9.235 9.235 8.708 0.527 RESID 106 (D): N 124.955 124.955 125.391 -0.436 RESID 106 (D): HA 4.606 4.606 4.866 -0.260 RESID 106 (D): C 174.000 174.000 175.717 -1.717 RESID 106 (D): CA 54.706 54.706 53.644 1.062 RESID 106 (D): CB 41.696 41.696 41.901 -0.205 RESID 106 (D): H 8.664 8.664 8.703 -0.039 RESID 107 (K): N 119.046 119.046 119.911 -0.865 RESID 107 (K): HA 5.042 5.042 4.763 0.279 RESID 107 (K): C 174.200 174.200 174.675 -0.475 RESID 107 (K): CA 54.812 54.812 55.819 -1.007 RESID 107 (K): CB 35.448 35.448 34.439 1.009 RESID 107 (K): H 7.757 7.757 7.943 -0.186 RESID 108 (L): N 125.560 125.560 124.881 0.679 RESID 108 (L): HA 4.617 4.617 4.605 0.012 RESID 108 (L): C 175.100 175.100 174.216 0.884 RESID 108 (L): CA 54.612 54.612 53.809 0.803 RESID 108 (L): CB 42.900 42.900 43.871 -0.971 RESID 108 (L): H 8.504 8.504 8.987 -0.483 RESID 109 (V): N 134.150 134.150 126.399 7.751 RESID 109 (V): HA 4.699 4.699 5.054 -0.355 RESID 109 (V): C 175.800 175.800 173.851 1.949 RESID 109 (V): CA 62.412 62.412 60.168 2.244 RESID 109 (V): CB 34.000 34.000 36.229 -2.229 RESID 109 (V): H 9.661 9.661 9.188 0.473 RESID 110 (E): N 132.115 132.115 124.243 7.872 RESID 110 (E): HA 5.563 5.563 5.307 0.256 RESID 110 (E): C 175.000 175.000 173.763 1.237 RESID 110 (E): CA 54.517 54.517 54.604 -0.087 RESID 110 (E): CB 34.417 34.417 34.616 -0.199 RESID 110 (E): H 9.243 9.243 8.915 0.328 RESID 111 (V): N 128.353 128.353 124.028 4.325 RESID 111 (V): HA 4.678 4.678 4.991 -0.313 RESID 111 (V): C 175.500 175.500 173.615 1.885 RESID 111 (V): CA 62.180 62.180 60.063 2.117 RESID 111 (V): CB 34.272 34.272 35.676 -1.404 RESID 111 (V): H 8.723 8.723 8.644 0.079 RESID 112 (S): N 128.718 128.718 124.384 4.334 RESID 112 (S): HA 5.382 5.382 5.044 0.338 RESID 112 (S): C 172.500 172.500 172.840 -0.340 RESID 112 (S): CA 58.381 58.381 58.009 0.372 RESID 112 (S): CB 66.624 66.624 67.023 -0.399 RESID 112 (S): H 9.137 9.137 9.259 -0.122 RESID 113 (T): N 122.067 122.067 117.729 4.338 RESID 113 (T): HA 5.643 5.643 5.570 0.073 RESID 113 (T): C 174.300 174.300 172.939 1.361 RESID 113 (T): CA 61.834 61.834 62.343 -0.509 RESID 113 (T): CB 72.460 72.460 71.587 0.873 RESID 113 (T): H 9.179 9.179 9.247 -0.068 RESID 114 (I): N 130.719 130.719 122.895 7.824 RESID 114 (I): HA 4.560 4.560 5.140 -0.580 RESID 114 (I): C 176.400 176.400 177.029 -0.629 RESID 114 (I): CA 60.737 60.737 59.078 1.659 RESID 114 (I): CB 42.081 42.081 38.689 3.392 RESID 114 (I): H 8.711 8.711 9.335 -0.624 RESID 115 (G): N 118.119 118.119 116.936 1.183 RESID 115 (G): C 175.300 175.300 175.360 -0.060 RESID 115 (G): CA 47.792 47.792 46.122 1.670 RESID 115 (G): H 8.419 8.419 9.403 -0.984 RESID 116 (G): N 112.124 112.124 106.946 5.178 RESID 116 (G): C 175.200 175.200 174.831 0.369 RESID 116 (G): CA 45.360 45.360 45.102 0.258 RESID 116 (G): H 8.532 8.532 8.449 0.083 RESID 117 (V): N 127.447 127.447 121.029 6.418 RESID 117 (V): HA 4.217 4.217 4.386 -0.169 RESID 117 (V): C 173.900 173.900 174.337 -0.437 RESID 117 (V): CA 63.006 63.006 61.664 1.342 RESID 117 (V): CB 33.387 33.387 33.397 -0.010 RESID 117 (V): H 8.396 8.396 7.877 0.519 RESID 118 (T): N 126.688 126.688 123.245 3.443 RESID 118 (T): HA 5.305 5.305 5.482 -0.177 RESID 118 (T): C 173.100 173.100 173.231 -0.131 RESID 118 (T): CA 61.985 61.985 60.922 1.063 RESID 118 (T): CB 70.845 70.845 71.347 -0.502 RESID 118 (T): H 8.712 8.712 8.248 0.464 RESID 119 (Y): N 135.210 135.210 126.327 8.883 RESID 119 (Y): HA 4.983 4.983 5.008 -0.025 RESID 119 (Y): C 172.900 172.900 172.907 -0.007 RESID 119 (Y): CA 55.429 55.429 55.087 0.342 RESID 119 (Y): CB 42.139 42.139 41.209 0.930 RESID 119 (Y): H 9.615 9.615 9.276 0.339 RESID 120 (E): N 127.423 127.423 129.231 -1.808 RESID 120 (E): HA 5.040 5.040 5.392 -0.352 RESID 120 (E): C 173.100 173.100 175.290 -2.190 RESID 120 (E): CA 53.327 53.327 54.258 -0.931 RESID 120 (E): CB 34.090 34.090 32.925 1.165 RESID 120 (E): H 6.860 6.860 8.642 -1.782 RESID 121 (R): N 125.228 125.228 122.297 2.931 RESID 121 (R): HA 4.712 4.712 4.776 -0.064 RESID 121 (R): C 174.200 174.200 173.405 0.795 RESID 121 (R): CA 55.184 55.184 54.768 0.416 RESID 121 (R): CB 36.024 36.024 32.941 3.083 RESID 121 (R): H 8.895 8.895 9.134 -0.239 RESID 122 (V): N 130.918 130.918 122.655 8.263 RESID 122 (V): HA 4.935 4.935 4.451 0.484 RESID 122 (V): C 176.400 176.400 174.887 1.513 RESID 122 (V): CA 61.539 61.539 60.932 0.607 RESID 122 (V): CB 33.882 33.882 34.777 -0.895 RESID 122 (V): H 8.855 8.855 8.589 0.266 RESID 123 (S): N 126.358 126.358 121.989 4.369 RESID 123 (S): HA 5.330 5.330 5.311 0.019 RESID 123 (S): C 172.500 172.500 173.097 -0.597 RESID 123 (S): CA 57.592 57.592 57.175 0.417 RESID 123 (S): CB 65.772 65.772 65.781 -0.009 RESID 123 (S): H 9.642 9.642 9.124 0.518 RESID 124 (K): N 128.123 128.123 123.398 4.725 RESID 124 (K): HA 4.718 4.718 4.802 -0.084 RESID 124 (K): C 175.200 175.200 176.252 -1.052 RESID 124 (K): CA 55.016 55.016 54.838 0.178 RESID 124 (K): CB 33.952 33.952 34.525 -0.573 RESID 124 (K): H 8.846 8.846 8.802 0.044 RESID 125 (R): N 127.454 127.454 126.224 1.230 RESID 125 (R): HA 4.122 4.122 4.055 0.067 RESID 125 (R): C 176.500 176.500 176.192 0.308 RESID 125 (R): CA 58.097 58.097 57.403 0.694 RESID 125 (R): CB 31.178 31.178 30.889 0.289 RESID 125 (R): H 9.107 9.107 8.954 0.153 RESID 126 (L): N 131.025 131.025 118.806 12.219 RESID 126 (L): HA 4.393 4.393 4.656 -0.263 RESID 126 (L): C 176.300 176.300 176.555 -0.255 RESID 126 (L): CA 54.829 54.829 54.265 0.564 RESID 126 (L): CB 43.716 43.716 42.540 1.176 RESID 126 (L): H 9.229 9.229 7.930 1.299 N HA C CA CB H RESID 3 (T): -4.761 -0.310 -0.136 -0.981 1.240 -0.489 RESID 4 (G): 4.555 ----- -1.529 0.043 ----- 0.671 RESID 5 (K): 1.362 -0.264 -0.138 0.377 1.260 0.088 RESID 6 (F): 0.817 0.353 -0.817 -0.414 0.301 0.249 RESID 7 (E): 5.243 0.383 0.246 -0.290 2.514 0.477 RESID 8 (M): 4.144 -0.158 -2.063 3.647 1.282 -0.254 RESID 9 (E): 3.807 0.115 1.294 0.413 2.240 1.725 RESID 10 (S): 0.603 0.188 -2.122 -1.138 1.100 0.364 RESID 11 (E): -8.206 0.841 -0.625 -0.933 0.769 -0.216 RESID 12 (K): -4.017 0.127 0.113 0.131 3.840 -0.196 RESID 13 (N): 0.864 0.484 0.193 0.498 -1.297 0.193 RESID 14 (Y): 4.550 0.229 -0.833 2.889 2.751 0.599 RESID 15 (D): -0.635 -0.520 -0.016 1.216 1.577 0.675 RESID 16 (E): -0.303 -0.177 0.079 0.282 0.878 0.492 RESID 17 (F): -1.618 -0.120 -0.498 0.292 2.250 -0.362 RESID 18 (M): 0.221 -0.178 -0.130 -0.536 0.214 -0.167 RESID 19 (K): -2.489 -0.353 0.849 0.238 -0.007 -0.610 RESID 20 (L): 5.291 -0.012 -0.811 -0.002 -0.016 -0.943 RESID 21 (L): 3.127 -0.140 -1.852 0.014 1.411 -0.393 RESID 22 (G): 1.671 ----- 0.445 1.065 ----- -0.217 RESID 23 (I): 1.307 -0.173 -0.412 -2.247 -1.831 -0.887 RESID 24 (S): 0.483 -0.063 1.285 -2.292 0.795 -0.406 RESID 25 (S): 8.886 -0.471 1.571 4.172 -0.478 1.273 RESID 26 (D): -1.957 -0.012 0.638 -0.035 -0.432 0.030 RESID 27 (V): 6.384 0.138 -1.260 1.091 -0.069 -0.426 RESID 28 (I): 3.508 -0.281 1.611 1.144 0.974 0.606 RESID 29 (E): 0.268 0.232 0.023 -0.505 -0.096 -1.257 RESID 30 (K): 4.447 -0.237 0.422 2.548 1.427 0.294 RESID 31 (A): -1.683 0.244 -1.091 -2.359 0.871 -0.077 RESID 32 (R): 6.514 0.181 -0.780 0.044 0.975 -0.871 RESID 33 (N): 2.592 -0.217 -3.955 -1.565 -0.442 1.403 RESID 34 (F): 3.943 -0.126 0.636 1.042 0.183 -0.353 RESID 35 (K): 14.645 0.239 -2.336 -1.724 0.030 0.302 RESID 36 (I): 5.962 -0.044 0.708 5.245 0.744 -0.640 RESID 37 (V): 13.832 0.376 0.658 0.596 -1.274 0.094 RESID 38 (T): 9.167 -0.128 -0.293 0.180 -1.372 0.289 RESID 39 (E): 2.925 0.304 -1.246 -1.692 2.421 0.227 RESID 40 (V): 6.260 0.042 1.223 0.069 0.823 0.342 RESID 41 (Q): 4.295 -0.205 -0.552 0.382 -1.237 -0.036 RESID 42 (Q): 7.042 -0.597 0.009 -0.611 -3.334 -0.188 RESID 43 (D): 11.608 0.159 0.032 -0.570 -1.096 0.208 RESID 44 (G): 3.755 ----- -0.497 0.524 ----- 0.265 RESID 45 (Q): 3.014 -0.066 -0.795 -0.643 0.217 0.467 RESID 46 (D): 2.378 0.241 0.511 0.781 -0.035 0.111 RESID 47 (F): -1.308 0.443 1.877 0.972 2.501 0.379 RESID 48 (T): 0.208 -0.153 -0.700 1.115 -0.441 -0.329 RESID 49 (W): 3.217 -0.070 2.393 1.607 1.282 0.249 RESID 50 (S): 6.928 0.781 -0.908 -0.023 -0.750 0.323 RESID 51 (Q): 1.382 -0.178 -0.347 2.520 -3.388 0.346 RESID 52 (H): 4.308 0.232 -0.338 -0.422 -2.209 0.268 RESID 53 (Y): 1.166 0.190 -1.316 0.219 0.708 0.183 RESID 54 (S): 3.358 -1.273 -1.798 1.165 0.737 -0.714 RESID 55 (G): 4.712 ----- 0.513 1.002 ----- 0.161 RESID 56 (G): 0.935 ----- 0.789 1.633 ----- 0.209 RESID 57 (H): -1.727 -0.171 0.494 1.640 -1.129 -1.223 RESID 58 (T): -2.276 0.982 0.122 0.613 2.830 0.459 RESID 59 (M): 5.342 0.057 -0.673 0.799 1.194 0.291 RESID 60 (T): 7.750 0.552 -2.000 1.688 1.803 0.245 RESID 61 (N): 3.464 0.037 -1.472 0.078 5.436 -0.065 RESID 62 (K): -1.495 -0.004 -1.006 -0.668 1.874 0.981 RESID 63 (F): -4.320 -0.057 -1.277 0.506 -0.289 -0.712 RESID 64 (T): 3.242 0.693 0.910 -0.827 2.969 -0.557 RESID 65 (V): 3.003 0.364 0.468 1.058 0.081 1.355 RESID 66 (G): -1.905 ----- -0.507 0.024 ----- 0.475 RESID 67 (K): 3.589 -0.007 0.419 -0.028 0.542 0.409 RESID 68 (E): 8.054 -0.763 0.703 3.676 -1.522 0.330 RESID 69 (S): 10.260 0.769 -2.109 -1.093 4.788 0.171 RESID 70 (N): 7.392 0.039 -0.755 0.457 -0.193 0.418 RESID 71 (I): 6.193 -0.051 -1.120 -3.655 -0.751 1.642 RESID 72 (Q): -1.673 0.470 0.593 0.112 0.832 0.361 RESID 73 (T): -0.493 0.116 1.412 -0.148 -1.099 -0.125 RESID 74 (M): 5.460 -0.216 -0.181 2.345 1.971 0.261 RESID 75 (G): 5.321 ----- -0.162 0.524 ----- 0.486 RESID 76 (G): 2.787 ----- 0.609 0.991 ----- 0.174 RESID 77 (K): 2.802 -0.072 -0.281 1.297 -0.624 -0.495 RESID 78 (T): -3.432 0.251 -0.460 -1.689 1.229 -0.092 RESID 79 (F): 3.095 -0.136 -1.545 0.486 -1.087 0.033 RESID 80 (K): 0.944 0.246 1.931 -0.060 1.477 -0.311 RESID 81 (A): -0.421 0.413 0.998 -0.141 3.740 0.828 RESID 82 (T): 5.250 0.016 -1.741 -0.981 0.460 0.554 RESID 83 (V): 4.831 -0.261 -0.044 -0.663 1.566 1.427 RESID 84 (Q): -0.312 0.251 0.034 -0.623 -0.287 -0.692 RESID 85 (M): 0.582 0.154 0.671 -0.227 0.272 0.310 RESID 86 (E): 4.259 -0.006 0.193 -1.173 -0.029 0.048 RESID 87 (G): 6.774 ----- 0.249 2.490 ----- 0.219 RESID 88 (G): 6.774 ----- -0.699 0.745 ----- 0.331 RESID 89 (K): 2.618 -0.041 0.493 0.094 -0.074 0.404 RESID 90 (L): 2.267 -0.617 1.308 0.687 -1.970 0.084 RESID 91 (V): 1.325 -0.136 1.885 1.396 -0.404 -0.005 RESID 92 (V): 6.154 -0.180 -1.013 0.825 0.256 0.623 RESID 93 (N): 5.252 -0.107 -1.126 1.130 0.727 -0.273 RESID 94 (F): 2.606 0.517 ----- -1.965 -0.294 -0.027 RESID 95 (P): ----- 0.008 ----- 0.743 -1.431 ----- RESID 96 (N): 7.895 -0.212 -1.388 0.993 1.048 -0.840 RESID 97 (Y): -3.044 -0.325 -1.019 2.517 2.673 0.009 RESID 98 (H): 3.016 0.113 -0.786 0.076 -0.791 -1.185 RESID 99 (Q): 3.955 0.875 0.795 0.908 -0.836 -0.150 RESID 100 (T): -0.540 0.515 0.937 -1.947 1.179 0.633 RESID 101 (S): -2.963 -0.010 -0.083 0.254 -0.332 -0.634 RESID 102 (E): 5.719 0.252 -0.821 0.323 1.105 -0.134 RESID 103 (I): 5.569 0.326 1.530 -2.269 -4.471 -0.413 RESID 104 (V): 4.748 -0.222 1.516 0.485 -0.636 0.042 RESID 105 (G): 4.850 ----- -0.350 0.537 ----- 0.527 RESID 106 (D): -0.436 -0.260 -1.717 1.062 -0.205 -0.039 RESID 107 (K): -0.865 0.279 -0.475 -1.007 1.009 -0.186 RESID 108 (L): 0.679 0.012 0.884 0.803 -0.971 -0.483 RESID 109 (V): 7.751 -0.355 1.949 2.244 -2.229 0.473 RESID 110 (E): 7.872 0.256 1.237 -0.087 -0.199 0.328 RESID 111 (V): 4.325 -0.313 1.885 2.117 -1.404 0.079 RESID 112 (S): 4.334 0.338 -0.340 0.372 -0.399 -0.122 RESID 113 (T): 4.338 0.073 1.361 -0.509 0.873 -0.068 RESID 114 (I): 7.824 -0.580 -0.629 1.659 3.392 -0.624 RESID 115 (G): 1.183 ----- -0.060 1.670 ----- -0.984 RESID 116 (G): 5.178 ----- 0.369 0.258 ----- 0.083 RESID 117 (V): 6.418 -0.169 -0.437 1.342 -0.010 0.519 RESID 118 (T): 3.443 -0.177 -0.131 1.063 -0.502 0.464 RESID 119 (Y): 8.883 -0.025 -0.007 0.342 0.930 0.339 RESID 120 (E): -1.808 -0.352 -2.190 -0.931 1.165 -1.782 RESID 121 (R): 2.931 -0.064 0.795 0.416 3.083 -0.239 RESID 122 (V): 8.263 0.484 1.513 0.607 -0.895 0.266 RESID 123 (S): 4.369 0.019 -0.597 0.417 -0.009 0.518 RESID 124 (K): 4.725 -0.084 -1.052 0.178 -0.573 0.044 RESID 125 (R): 1.230 0.067 0.308 0.694 0.289 0.153 RESID 126 (L): 12.219 -0.263 -0.255 0.564 1.176 1.299 DATA CS_STAT_INFO N RMS: 4.982 ppm Count: 124 Average Difference: -3.167 +/- 3.861 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 138 Average Difference: -0.056 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 123 Average Difference: 0.126 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 125 Average Difference: -0.396 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 112 Average Difference: -0.419 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 124 Average Difference: -0.076 +/- 0.582 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 118.644 2.460 RESID 2 (F): HA 4.290 4.290 4.723 -0.433 RESID 2 (F): C 173.700 173.700 176.396 -2.696 RESID 2 (F): CA 60.231 60.231 57.877 2.354 RESID 2 (F): CB 41.500 41.500 39.804 1.696 RESID 2 (F): H 9.313 9.313 9.616 -0.303 RESID 3 (T): N 112.612 112.612 118.774 -6.162 RESID 3 (T): HA 3.978 3.978 4.045 -0.067 RESID 3 (T): C 175.000 175.000 174.576 0.424 RESID 3 (T): CA 63.715 63.715 64.689 -0.974 RESID 3 (T): CB 70.053 70.053 69.141 0.912 RESID 3 (T): H 7.116 7.116 8.007 -0.891 RESID 4 (G): N 118.625 118.625 113.642 4.983 RESID 4 (G): C 169.800 169.800 171.321 -1.521 RESID 4 (G): CA 45.460 45.460 44.830 0.630 RESID 4 (G): H 8.988 8.988 8.304 0.684 RESID 5 (K): N 122.048 122.048 121.049 0.999 RESID 5 (K): HA 5.150 5.150 5.210 -0.060 RESID 5 (K): C 174.400 174.400 174.391 0.009 RESID 5 (K): CA 55.042 55.042 54.074 0.968 RESID 5 (K): CB 35.700 35.700 35.414 0.285 RESID 5 (K): H 7.791 7.791 7.681 0.110 RESID 6 (F): N 125.358 125.358 121.140 4.218 RESID 6 (F): HA 5.521 5.521 5.191 0.330 RESID 6 (F): C 173.900 173.900 174.176 -0.276 RESID 6 (F): CA 55.674 55.674 56.606 -0.932 RESID 6 (F): CB 43.260 43.260 43.875 -0.615 RESID 6 (F): H 9.638 9.638 8.589 1.049 RESID 7 (E): N 126.103 126.103 120.906 5.197 RESID 7 (E): HA 5.150 5.150 4.788 0.362 RESID 7 (E): C 175.300 175.300 174.850 0.450 RESID 7 (E): CA 54.803 54.803 54.878 -0.075 RESID 7 (E): CB 35.300 35.300 33.239 2.061 RESID 7 (E): H 9.441 9.441 9.161 0.280 RESID 8 (M): N 131.059 131.059 127.726 3.333 RESID 8 (M): HA 4.380 4.380 4.500 -0.120 RESID 8 (M): C 173.700 173.700 174.893 -1.193 RESID 8 (M): CA 59.854 59.854 56.208 3.646 RESID 8 (M): CB 35.324 35.324 34.078 1.246 RESID 8 (M): H 8.162 8.162 8.055 0.107 RESID 9 (E): N 129.267 129.267 124.562 4.705 RESID 9 (E): HA 4.641 4.641 4.599 0.042 RESID 9 (E): C 175.500 175.500 174.551 0.949 RESID 9 (E): CA 56.800 56.800 56.230 0.570 RESID 9 (E): CB 33.660 33.660 30.893 2.767 RESID 9 (E): H 10.218 10.218 8.977 1.241 RESID 10 (S): N 116.706 116.706 115.185 1.521 RESID 10 (S): HA 4.811 4.811 4.602 0.209 RESID 10 (S): C 171.100 171.100 172.079 -0.979 RESID 10 (S): CA 57.702 57.702 57.849 -0.147 RESID 10 (S): CB 65.777 65.777 65.406 0.371 RESID 10 (S): H 8.473 8.473 7.812 0.661 RESID 11 (E): N 118.423 118.423 119.216 -0.793 RESID 11 (E): HA 5.392 5.392 4.637 0.755 RESID 11 (E): C 174.800 174.800 174.231 0.569 RESID 11 (E): CA 54.711 54.711 55.663 -0.952 RESID 11 (E): CB 31.779 31.779 31.855 -0.076 RESID 11 (E): H 8.423 8.423 8.462 -0.039 RESID 12 (K): N 121.837 121.837 120.786 1.051 RESID 12 (K): HA 4.617 4.617 4.366 0.251 RESID 12 (K): C 174.400 174.400 175.448 -1.048 RESID 12 (K): CA 56.185 56.185 56.227 -0.042 RESID 12 (K): CB 37.424 37.424 32.854 4.570 RESID 12 (K): H 8.247 8.247 8.546 -0.299 RESID 13 (N): N 119.574 119.574 120.507 -0.933 RESID 13 (N): HA 4.691 4.691 4.294 0.397 RESID 13 (N): C 174.900 174.900 175.135 -0.235 RESID 13 (N): CA 54.180 54.180 54.772 -0.592 RESID 13 (N): CB 36.800 36.800 37.710 -0.910 RESID 13 (N): H 8.813 8.813 8.850 -0.037 RESID 14 (Y): N 120.449 120.449 115.895 4.554 RESID 14 (Y): HA 4.270 4.270 4.480 -0.210 RESID 14 (Y): C 175.900 175.900 176.843 -0.943 RESID 14 (Y): CA 63.201 63.201 60.480 2.720 RESID 14 (Y): CB 40.046 40.046 37.550 2.496 RESID 14 (Y): H 8.519 8.519 8.480 0.039 RESID 15 (D): N 119.792 119.792 117.858 1.934 RESID 15 (D): HA 3.800 3.800 4.313 -0.513 RESID 15 (D): C 178.400 178.400 178.574 -0.174 RESID 15 (D): CA 59.536 59.536 57.206 2.330 RESID 15 (D): CB 41.300 41.300 38.948 2.352 RESID 15 (D): H 8.552 8.552 7.661 0.891 RESID 16 (E): N 119.131 119.131 120.490 -1.359 RESID 16 (E): HA 3.938 3.938 4.100 -0.162 RESID 16 (E): C 178.800 178.800 178.618 0.182 RESID 16 (E): CA 59.153 59.153 58.603 0.550 RESID 16 (E): CB 30.009 30.009 29.176 0.833 RESID 16 (E): H 8.830 8.830 8.124 0.706 RESID 17 (F): N 120.758 120.758 121.999 -1.241 RESID 17 (F): HA 4.083 4.083 4.277 -0.194 RESID 17 (F): C 176.500 176.500 177.296 -0.796 RESID 17 (F): CA 62.140 62.140 61.842 0.298 RESID 17 (F): CB 41.595 41.595 39.519 2.076 RESID 17 (F): H 7.815 7.815 8.567 -0.752 RESID 18 (M): N 117.491 117.491 118.414 -0.923 RESID 18 (M): HA 3.966 3.966 4.070 -0.104 RESID 18 (M): C 178.500 178.500 177.997 0.503 RESID 18 (M): CA 56.848 56.848 57.439 -0.591 RESID 18 (M): CB 31.757 31.757 32.074 -0.317 RESID 18 (M): H 8.412 8.412 8.588 -0.176 RESID 19 (K): N 118.604 118.604 121.178 -2.574 RESID 19 (K): HA 3.940 3.940 4.286 -0.346 RESID 19 (K): C 180.300 180.300 178.971 1.329 RESID 19 (K): CA 59.579 59.579 59.278 0.301 RESID 19 (K): CB 32.527 32.527 32.365 0.161 RESID 19 (K): H 7.085 7.085 7.820 -0.735 RESID 20 (L): N 124.606 124.606 118.275 6.331 RESID 20 (L): HA 3.978 3.978 3.992 -0.014 RESID 20 (L): C 178.000 178.000 178.888 -0.888 RESID 20 (L): CA 57.330 57.330 56.900 0.430 RESID 20 (L): CB 41.995 41.995 42.255 -0.260 RESID 20 (L): H 7.252 7.252 7.919 -0.667 RESID 21 (L): N 121.068 121.068 117.914 3.154 RESID 21 (L): HA 3.745 3.745 3.987 -0.242 RESID 21 (L): C 175.900 175.900 176.801 -0.901 RESID 21 (L): CA 55.370 55.370 54.830 0.540 RESID 21 (L): CB 43.021 43.021 43.148 -0.127 RESID 21 (L): H 7.720 7.720 7.556 0.164 RESID 22 (G): N 106.136 106.136 105.531 0.605 RESID 22 (G): C 174.600 174.600 173.673 0.927 RESID 22 (G): CA 45.354 45.354 44.834 0.520 RESID 22 (G): H 7.390 7.390 7.625 -0.235 RESID 23 (I): N 123.300 123.300 121.008 2.292 RESID 23 (I): HA 3.875 3.875 4.385 -0.510 RESID 23 (I): C 175.400 175.400 176.004 -0.604 RESID 23 (I): CA 58.887 58.887 60.217 -1.330 RESID 23 (I): CB 35.736 35.736 39.712 -3.976 RESID 23 (I): H 7.332 7.332 8.089 -0.757 RESID 24 (S): N 125.085 125.085 124.828 0.257 RESID 24 (S): HA 4.266 4.266 4.329 -0.063 RESID 24 (S): C 175.700 175.700 175.003 0.697 RESID 24 (S): CA 59.034 59.034 60.903 -1.869 RESID 24 (S): CB 64.309 64.309 63.438 0.870 RESID 24 (S): H 8.557 8.557 8.934 -0.377 RESID 25 (S): N 121.150 121.150 111.724 9.426 RESID 25 (S): HA 3.957 3.957 4.636 -0.679 RESID 25 (S): C 176.200 176.200 174.129 2.071 RESID 25 (S): CA 62.438 62.438 59.488 2.950 RESID 25 (S): CB 62.732 62.732 64.503 -1.771 RESID 25 (S): H 8.981 8.981 7.930 1.051 RESID 26 (D): N 121.524 121.524 122.226 -0.702 RESID 26 (D): HA 4.362 4.362 4.325 0.037 RESID 26 (D): C 178.500 178.500 178.261 0.239 RESID 26 (D): CA 56.867 56.867 57.584 -0.717 RESID 26 (D): CB 40.125 40.125 40.609 -0.484 RESID 26 (D): H 8.651 8.651 8.464 0.187 RESID 27 (V): N 125.741 125.741 119.681 6.060 RESID 27 (V): HA 3.446 3.446 3.633 -0.187 RESID 27 (V): C 176.800 176.800 177.726 -0.926 RESID 27 (V): CA 66.436 66.436 65.955 0.481 RESID 27 (V): CB 31.103 31.103 31.936 -0.833 RESID 27 (V): H 7.336 7.336 8.015 -0.679 RESID 28 (I): N 123.631 123.631 119.309 4.322 RESID 28 (I): HA 3.445 3.445 3.732 -0.287 RESID 28 (I): C 179.600 179.600 178.232 1.368 RESID 28 (I): CA 65.934 65.934 64.601 1.333 RESID 28 (I): CB 37.981 37.981 37.285 0.695 RESID 28 (I): H 8.363 8.363 7.827 0.536 RESID 29 (E): N 118.657 118.657 119.473 -0.816 RESID 29 (E): HA 4.360 4.360 4.008 0.352 RESID 29 (E): C 178.900 178.900 178.628 0.272 RESID 29 (E): CA 58.567 58.567 59.345 -0.778 RESID 29 (E): CB 29.141 29.141 29.250 -0.109 RESID 29 (E): H 7.528 7.528 8.889 -1.361 RESID 30 (K): N 123.425 123.425 118.122 5.303 RESID 30 (K): HA 4.092 4.092 3.727 0.365 RESID 30 (K): C 178.900 178.900 177.959 0.941 RESID 30 (K): CA 59.635 59.635 58.006 1.629 RESID 30 (K): CB 33.338 33.338 31.863 1.474 RESID 30 (K): H 7.829 7.829 7.288 0.541 RESID 31 (A): N 121.488 121.488 123.084 -1.596 RESID 31 (A): HA 4.332 4.332 4.065 0.267 RESID 31 (A): C 178.500 178.500 179.296 -0.796 RESID 31 (A): CA 52.830 52.830 55.004 -2.174 RESID 31 (A): CB 19.178 19.178 18.308 0.870 RESID 31 (A): H 8.515 8.515 8.493 0.022 RESID 32 (R): N 124.006 124.006 117.575 6.431 RESID 32 (R): HA 3.586 3.586 3.725 -0.139 RESID 32 (R): C 177.200 177.200 178.416 -1.216 RESID 32 (R): CA 59.300 59.300 58.874 0.426 RESID 32 (R): CB 30.580 30.580 29.837 0.743 RESID 32 (R): H 7.233 7.233 8.130 -0.897 RESID 33 (N): N 120.925 120.925 119.633 1.292 RESID 33 (N): HA 4.362 4.362 4.504 -0.142 RESID 33 (N): C 173.900 173.900 177.836 -3.936 RESID 33 (N): CA 54.461 54.461 55.937 -1.476 RESID 33 (N): CB 38.220 38.220 38.624 -0.404 RESID 33 (N): H 9.102 9.102 7.723 1.379 RESID 34 (F): N 124.992 124.992 116.145 8.847 RESID 34 (F): HA 4.315 4.315 4.733 -0.418 RESID 34 (F): C 175.800 175.800 175.154 0.646 RESID 34 (F): CA 59.642 59.642 55.952 3.690 RESID 34 (F): CB 40.256 40.256 39.467 0.789 RESID 34 (F): H 7.956 7.956 7.564 0.392 RESID 35 (K): N 131.675 131.675 117.578 14.097 RESID 35 (K): HA 4.242 4.242 3.972 0.270 RESID 35 (K): C 172.900 172.900 175.303 -2.403 RESID 35 (K): CA 55.485 55.485 57.027 -1.542 RESID 35 (K): CB 31.131 31.131 31.962 -0.831 RESID 35 (K): H 7.962 7.962 7.514 0.448 RESID 36 (I): N 129.290 129.290 121.598 7.692 RESID 36 (I): HA 4.332 4.332 4.342 -0.010 RESID 36 (I): C 176.800 176.800 176.577 0.223 RESID 36 (I): CA 63.928 63.928 61.344 2.584 RESID 36 (I): CB 39.640 39.640 38.834 0.806 RESID 36 (I): H 7.790 7.790 8.501 -0.711 RESID 37 (V): N 134.011 134.011 124.291 9.720 RESID 37 (V): HA 5.391 5.391 4.558 0.833 RESID 37 (V): C 175.300 175.300 175.038 0.262 RESID 37 (V): CA 60.902 60.902 60.043 0.859 RESID 37 (V): CB 34.272 34.272 33.834 0.438 RESID 37 (V): H 8.490 8.490 8.978 -0.488 RESID 38 (T): N 129.769 129.769 117.389 12.380 RESID 38 (T): HA 5.124 5.124 5.218 -0.094 RESID 38 (T): C 173.200 173.200 173.373 -0.173 RESID 38 (T): CA 62.291 62.291 60.987 1.304 RESID 38 (T): CB 70.294 70.294 70.632 -0.338 RESID 38 (T): H 9.522 9.522 8.640 0.882 RESID 39 (E): N 131.503 131.503 126.241 5.262 RESID 39 (E): HA 5.230 5.230 5.090 0.140 RESID 39 (E): C 174.100 174.100 174.119 -0.019 RESID 39 (E): CA 54.816 54.816 54.554 0.262 RESID 39 (E): CB 33.580 33.580 33.123 0.457 RESID 39 (E): H 9.452 9.452 9.209 0.243 RESID 40 (V): N 129.937 129.937 124.022 5.915 RESID 40 (V): HA 4.870 4.870 4.747 0.123 RESID 40 (V): C 175.900 175.900 174.668 1.232 RESID 40 (V): CA 60.664 60.664 60.617 0.047 RESID 40 (V): CB 35.063 35.063 35.007 0.056 RESID 40 (V): H 9.449 9.449 8.585 0.864 RESID 41 (Q): N 129.830 129.830 123.293 6.537 RESID 41 (Q): HA 4.532 4.532 4.766 -0.234 RESID 41 (Q): C 173.100 173.100 174.010 -0.910 RESID 41 (Q): CA 55.706 55.706 55.082 0.624 RESID 41 (Q): CB 31.400 31.400 33.150 -1.750 RESID 41 (Q): H 9.051 9.051 8.890 0.161 RESID 42 (Q): N 131.520 131.520 121.378 10.142 RESID 42 (Q): HA 4.313 4.313 5.272 -0.959 RESID 42 (Q): C 173.700 173.700 174.574 -0.874 RESID 42 (Q): CA 53.975 53.975 54.339 -0.364 RESID 42 (Q): CB 30.050 30.050 32.232 -2.182 RESID 42 (Q): H 8.334 8.334 8.339 -0.005 RESID 43 (D): N 131.600 131.600 120.316 11.284 RESID 43 (D): HA 4.771 4.771 4.715 0.056 RESID 43 (D): C 175.700 175.700 176.713 -1.013 RESID 43 (D): CA 52.764 52.764 52.654 0.111 RESID 43 (D): CB 41.940 41.940 43.206 -1.266 RESID 43 (D): H 8.860 8.860 8.126 0.734 RESID 44 (G): N 117.374 117.374 114.544 2.830 RESID 44 (G): C 174.100 174.100 175.042 -0.942 RESID 44 (G): CA 47.653 47.653 46.880 0.773 RESID 44 (G): H 8.845 8.845 8.634 0.211 RESID 45 (Q): N 128.230 128.230 125.399 2.831 RESID 45 (Q): HA 4.496 4.496 4.562 -0.066 RESID 45 (Q): C 174.400 174.400 175.262 -0.862 RESID 45 (Q): CA 55.735 55.735 56.770 -1.036 RESID 45 (Q): CB 29.921 29.921 29.454 0.467 RESID 45 (Q): H 8.973 8.973 8.542 0.431 RESID 46 (D): N 122.800 122.800 120.061 2.739 RESID 46 (D): HA 5.132 5.132 5.232 -0.100 RESID 46 (D): C 174.800 174.800 174.544 0.256 RESID 46 (D): CA 54.400 54.400 53.763 0.638 RESID 46 (D): CB 41.648 41.648 42.868 -1.220 RESID 46 (D): H 8.025 8.025 8.222 -0.197 RESID 47 (F): N 124.596 124.596 122.625 1.971 RESID 47 (F): HA 5.054 5.054 4.764 0.290 RESID 47 (F): C 176.500 176.500 174.598 1.902 RESID 47 (F): CA 57.222 57.222 56.344 0.878 RESID 47 (F): CB 43.761 43.761 42.100 1.661 RESID 47 (F): H 9.285 9.285 9.346 -0.061 RESID 48 (T): N 120.954 120.954 120.211 0.743 RESID 48 (T): HA 4.843 4.843 5.260 -0.417 RESID 48 (T): C 172.800 172.800 173.314 -0.514 RESID 48 (T): CA 63.213 63.213 61.845 1.368 RESID 48 (T): CB 69.966 69.966 71.078 -1.111 RESID 48 (T): H 8.777 8.777 9.299 -0.522 RESID 49 (W): N 134.260 134.260 131.263 2.997 RESID 49 (W): HA 5.077 5.077 5.156 -0.079 RESID 49 (W): C 175.900 175.900 173.561 2.339 RESID 49 (W): CA 57.930 57.930 55.548 2.382 RESID 49 (W): CB 32.726 32.726 31.978 0.748 RESID 49 (W): H 9.841 9.841 9.681 0.160 RESID 50 (S): N 130.865 130.865 123.145 7.720 RESID 50 (S): HA 6.292 6.292 5.471 0.821 RESID 50 (S): C 172.300 172.300 173.111 -0.811 RESID 50 (S): CA 57.437 57.437 56.634 0.803 RESID 50 (S): CB 65.922 65.922 65.235 0.687 RESID 50 (S): H 9.602 9.602 8.956 0.646 RESID 51 (Q): N 124.467 124.467 127.913 -3.446 RESID 51 (Q): HA 5.247 5.247 5.205 0.042 RESID 51 (Q): C 174.700 174.700 174.834 -0.134 RESID 51 (Q): CA 57.100 57.100 54.730 2.370 RESID 51 (Q): CB 28.600 28.600 31.739 -3.139 RESID 51 (Q): H 9.078 9.078 9.167 -0.089 RESID 52 (H): N 125.488 125.488 122.967 2.521 RESID 52 (H): HA 5.565 5.565 5.021 0.544 RESID 52 (H): C 174.300 174.300 174.725 -0.425 RESID 52 (H): CA 54.540 54.540 54.014 0.526 RESID 52 (H): CB 29.703 29.703 31.658 -1.955 RESID 52 (H): H 9.684 9.684 9.254 0.430 RESID 53 (Y): N 123.991 123.991 125.086 -1.095 RESID 53 (Y): HA 5.322 5.322 4.637 0.685 RESID 53 (Y): C 174.200 174.200 177.057 -2.857 RESID 53 (Y): CA 55.560 55.560 59.224 -3.664 RESID 53 (Y): CB 40.468 40.468 38.069 2.399 RESID 53 (Y): H 8.636 8.636 8.622 0.014 RESID 54 (S): N 120.406 120.406 121.047 -0.641 RESID 54 (S): HA 2.571 2.571 4.005 -1.434 RESID 54 (S): C 173.700 173.700 174.924 -1.224 RESID 54 (S): CA 60.977 60.977 60.636 0.341 RESID 54 (S): CB 63.148 63.148 62.952 0.196 RESID 54 (S): H 8.333 8.333 8.726 -0.393 RESID 55 (G): N 112.039 112.039 104.633 7.406 RESID 55 (G): C 175.200 175.200 174.674 0.526 RESID 55 (G): CA 45.907 45.907 44.810 1.097 RESID 55 (G): H 8.451 8.451 6.163 2.288 RESID 56 (G): N 109.789 109.789 108.213 1.576 RESID 56 (G): C 174.500 174.500 173.434 1.066 RESID 56 (G): CA 46.420 46.420 44.745 1.675 RESID 56 (G): H 8.021 8.021 7.696 0.325 RESID 57 (H): N 118.585 118.585 118.904 -0.319 RESID 57 (H): HA 4.485 4.485 4.932 -0.447 RESID 57 (H): C 173.700 173.700 173.016 0.684 RESID 57 (H): CA 56.141 56.141 55.263 0.878 RESID 57 (H): CB 29.904 29.904 32.791 -2.887 RESID 57 (H): H 6.274 6.274 8.086 -1.812 RESID 58 (T): N 120.326 120.326 121.188 -0.862 RESID 58 (T): HA 5.489 5.489 5.105 0.384 RESID 58 (T): C 173.500 173.500 173.600 -0.100 RESID 58 (T): CA 61.950 61.950 61.076 0.874 RESID 58 (T): CB 72.461 72.461 69.880 2.581 RESID 58 (T): H 8.588 8.588 7.862 0.726 RESID 59 (M): N 129.782 129.782 122.080 7.702 RESID 59 (M): HA 5.008 5.008 4.927 0.081 RESID 59 (M): C 173.900 173.900 173.961 -0.061 RESID 59 (M): CA 55.106 55.106 54.448 0.658 RESID 59 (M): CB 36.583 36.583 36.913 -0.331 RESID 59 (M): H 9.136 9.136 8.996 0.140 RESID 60 (T): N 123.344 123.344 111.735 11.609 RESID 60 (T): HA 5.103 5.103 5.282 -0.179 RESID 60 (T): C 172.600 172.600 174.056 -1.456 RESID 60 (T): CA 62.397 62.397 60.130 2.267 RESID 60 (T): CB 71.632 71.632 71.693 -0.061 RESID 60 (T): H 8.751 8.751 8.373 0.378 RESID 61 (N): N 127.403 127.403 120.484 6.919 RESID 61 (N): HA 5.181 5.181 5.021 0.160 RESID 61 (N): C 172.400 172.400 173.697 -1.297 RESID 61 (N): CA 53.013 53.013 53.194 -0.181 RESID 61 (N): CB 45.679 45.679 41.493 4.186 RESID 61 (N): H 8.913 8.913 9.235 -0.322 RESID 62 (K): N 123.956 123.956 124.881 -0.925 RESID 62 (K): HA 5.488 5.488 5.664 -0.176 RESID 62 (K): C 174.800 174.800 175.377 -0.577 RESID 62 (K): CA 55.258 55.258 55.608 -0.350 RESID 62 (K): CB 36.290 36.290 34.098 2.192 RESID 62 (K): H 9.274 9.274 8.785 0.489 RESID 63 (F): N 117.353 117.353 121.570 -4.217 RESID 63 (F): HA 4.956 4.956 5.037 -0.081 RESID 63 (F): C 172.500 172.500 172.618 -0.118 RESID 63 (F): CA 56.417 56.417 56.036 0.381 RESID 63 (F): CB 41.298 41.298 41.524 -0.226 RESID 63 (F): H 8.315 8.315 9.053 -0.738 RESID 64 (T): N 120.981 120.981 115.954 5.027 RESID 64 (T): HA 5.497 5.497 5.018 0.479 RESID 64 (T): C 175.500 175.500 173.728 1.772 RESID 64 (T): CA 61.318 61.318 61.797 -0.479 RESID 64 (T): CB 72.186 72.186 70.751 1.435 RESID 64 (T): H 8.034 8.034 8.723 -0.689 RESID 65 (V): N 130.369 130.369 127.108 3.261 RESID 65 (V): HA 3.998 3.998 3.607 0.391 RESID 65 (V): C 176.800 176.800 176.627 0.173 RESID 65 (V): CA 64.724 64.724 63.656 1.068 RESID 65 (V): CB 32.150 32.150 32.322 -0.172 RESID 65 (V): H 9.239 9.239 8.349 0.890 RESID 66 (G): N 113.765 113.765 115.815 -2.050 RESID 66 (G): C 173.200 173.200 172.939 0.261 RESID 66 (G): CA 45.457 45.457 45.139 0.318 RESID 66 (G): H 9.180 9.180 8.885 0.295 RESID 67 (K): N 122.870 122.870 121.036 1.834 RESID 67 (K): HA 4.714 4.714 4.644 0.070 RESID 67 (K): C 174.600 174.600 175.569 -0.969 RESID 67 (K): CA 54.445 54.445 54.967 -0.522 RESID 67 (K): CB 36.184 36.184 34.778 1.406 RESID 67 (K): H 7.909 7.909 7.514 0.395 RESID 68 (E): N 129.229 129.229 125.320 3.909 RESID 68 (E): HA 4.243 4.243 4.544 -0.301 RESID 68 (E): C 176.600 176.600 176.814 -0.214 RESID 68 (E): CA 58.298 58.298 56.667 1.631 RESID 68 (E): CB 30.363 30.363 30.519 -0.156 RESID 68 (E): H 8.809 8.809 8.793 0.016 RESID 69 (S): N 125.649 125.649 114.604 11.045 RESID 69 (S): HA 5.017 5.017 4.265 0.752 RESID 69 (S): C 171.300 171.300 173.736 -2.436 RESID 69 (S): CA 58.046 58.046 59.507 -1.461 RESID 69 (S): CB 67.030 67.030 62.575 4.455 RESID 69 (S): H 9.112 9.112 8.760 0.352 RESID 70 (N): N 124.967 124.967 117.024 7.943 RESID 70 (N): HA 4.917 4.917 4.866 0.051 RESID 70 (N): C 173.400 173.400 173.886 -0.486 RESID 70 (N): CA 53.750 53.750 53.409 0.341 RESID 70 (N): CB 39.351 39.351 40.074 -0.723 RESID 70 (N): H 8.750 8.750 8.356 0.394 RESID 71 (I): N 129.158 129.158 121.120 8.038 RESID 71 (I): HA 4.069 4.069 4.177 -0.108 RESID 71 (I): C 173.200 173.200 174.605 -1.405 RESID 71 (I): CA 57.377 57.377 60.502 -3.125 RESID 71 (I): CB 37.346 37.346 38.646 -1.300 RESID 71 (I): H 9.007 9.007 7.539 1.468 RESID 72 (Q): N 126.221 126.221 125.802 0.419 RESID 72 (Q): HA 5.565 5.565 5.192 0.373 RESID 72 (Q): C 176.400 176.400 175.240 1.160 RESID 72 (Q): CA 54.526 54.526 53.843 0.684 RESID 72 (Q): CB 32.467 32.467 33.114 -0.647 RESID 72 (Q): H 8.980 8.980 8.534 0.446 RESID 73 (T): N 113.830 113.830 111.872 1.958 RESID 73 (T): HA 4.500 4.500 4.429 0.071 RESID 73 (T): C 176.900 176.900 174.798 2.102 RESID 73 (T): CA 60.560 60.560 59.957 0.603 RESID 73 (T): CB 69.884 69.884 70.155 -0.271 RESID 73 (T): H 8.747 8.747 8.620 0.127 RESID 74 (M): N 123.527 123.527 119.073 4.454 RESID 74 (M): HA 4.233 4.233 4.487 -0.254 RESID 74 (M): C 177.900 177.900 177.398 0.502 RESID 74 (M): CA 59.644 59.644 57.247 2.397 RESID 74 (M): CB 33.366 33.366 32.618 0.748 RESID 74 (M): H 8.913 8.913 8.474 0.439 RESID 75 (G): N 107.692 107.692 103.601 4.091 RESID 75 (G): C 174.800 174.800 174.711 0.089 RESID 75 (G): CA 45.422 45.422 44.696 0.727 RESID 75 (G): H 8.155 8.155 8.253 -0.098 RESID 76 (G): N 110.712 110.712 107.656 3.056 RESID 76 (G): C 174.400 174.400 173.726 0.674 RESID 76 (G): CA 45.613 45.613 44.589 1.024 RESID 76 (G): H 7.771 7.771 7.564 0.207 RESID 77 (K): N 124.365 124.365 121.214 3.151 RESID 77 (K): HA 4.480 4.480 4.509 -0.029 RESID 77 (K): C 175.700 175.700 175.547 0.153 RESID 77 (K): CA 56.146 56.146 55.245 0.901 RESID 77 (K): CB 33.100 33.100 34.017 -0.917 RESID 77 (K): H 7.619 7.619 7.987 -0.368 RESID 78 (T): N 120.355 120.355 122.330 -1.975 RESID 78 (T): HA 5.583 5.583 4.988 0.595 RESID 78 (T): C 173.900 173.900 174.328 -0.428 RESID 78 (T): CA 61.306 61.306 62.488 -1.182 RESID 78 (T): CB 70.656 70.656 68.980 1.676 RESID 78 (T): H 8.490 8.490 8.345 0.145 RESID 79 (F): N 127.275 127.275 125.678 1.597 RESID 79 (F): HA 4.919 4.919 5.171 -0.252 RESID 79 (F): C 171.600 171.600 173.199 -1.599 RESID 79 (F): CA 55.569 55.569 54.330 1.239 RESID 79 (F): CB 39.897 39.897 41.851 -1.954 RESID 79 (F): H 9.338 9.338 8.823 0.515 RESID 80 (K): N 121.070 121.070 119.271 1.799 RESID 80 (K): HA 4.932 4.932 4.632 0.300 RESID 80 (K): C 176.100 176.100 174.311 1.789 RESID 80 (K): CA 54.931 54.931 54.934 -0.003 RESID 80 (K): CB 34.559 34.559 32.467 2.092 RESID 80 (K): H 8.379 8.379 8.544 -0.165 RESID 81 (A): N 125.676 125.676 126.177 -0.501 RESID 81 (A): HA 4.821 4.821 4.323 0.498 RESID 81 (A): C 176.200 176.200 175.499 0.701 RESID 81 (A): CA 51.108 51.108 50.707 0.401 RESID 81 (A): CB 24.310 24.310 20.850 3.460 RESID 81 (A): H 8.874 8.874 7.994 0.880 RESID 82 (T): N 122.024 122.024 116.821 5.203 RESID 82 (T): HA 4.480 4.480 4.443 0.037 RESID 82 (T): C 172.900 172.900 174.409 -1.509 RESID 82 (T): CA 61.874 61.874 61.448 0.426 RESID 82 (T): CB 68.955 68.955 68.887 0.068 RESID 82 (T): H 8.941 8.941 8.315 0.626 RESID 83 (V): N 133.618 133.618 127.947 5.671 RESID 83 (V): HA 3.740 3.740 4.034 -0.294 RESID 83 (V): C 175.200 175.200 175.333 -0.133 RESID 83 (V): CA 62.410 62.410 62.914 -0.504 RESID 83 (V): CB 32.277 32.277 31.655 0.622 RESID 83 (V): H 9.570 9.570 8.714 0.856 RESID 84 (Q): N 127.425 127.425 124.763 2.662 RESID 84 (Q): HA 4.921 4.921 4.693 0.228 RESID 84 (Q): C 174.400 174.400 174.021 0.379 RESID 84 (Q): CA 54.058 54.058 53.673 0.385 RESID 84 (Q): CB 31.331 31.331 32.635 -1.304 RESID 84 (Q): H 8.283 8.283 8.943 -0.660 RESID 85 (M): N 122.734 122.734 121.689 1.045 RESID 85 (M): HA 5.556 5.556 5.134 0.422 RESID 85 (M): C 175.500 175.500 176.082 -0.582 RESID 85 (M): CA 54.611 54.611 55.074 -0.463 RESID 85 (M): CB 35.819 35.819 34.142 1.677 RESID 85 (M): H 8.776 8.776 8.753 0.023 RESID 86 (E): N 129.873 129.873 123.679 6.194 RESID 86 (E): HA 4.642 4.642 4.581 0.061 RESID 86 (E): C 177.000 177.000 177.046 -0.046 RESID 86 (E): CA 54.885 54.885 55.703 -0.818 RESID 86 (E): CB 31.464 31.464 30.752 0.712 RESID 86 (E): H 9.093 9.093 9.131 -0.038 RESID 87 (G): N 120.820 120.820 114.241 6.579 RESID 87 (G): C 175.300 175.300 175.011 0.289 RESID 87 (G): CA 47.818 47.818 45.225 2.593 RESID 87 (G): H 9.251 9.251 9.004 0.247 RESID 88 (G): N 112.669 112.669 106.085 6.584 RESID 88 (G): C 172.900 172.900 173.795 -0.895 RESID 88 (G): CA 45.475 45.475 44.762 0.713 RESID 88 (G): H 8.723 8.723 8.400 0.323 RESID 89 (K): N 122.617 122.617 120.349 2.268 RESID 89 (K): HA 5.050 5.050 5.141 -0.091 RESID 89 (K): C 175.900 175.900 175.576 0.324 RESID 89 (K): CA 55.100 55.100 55.087 0.013 RESID 89 (K): CB 34.705 34.705 35.315 -0.610 RESID 89 (K): H 7.883 7.883 7.642 0.241 RESID 90 (L): N 125.886 125.886 125.541 0.345 RESID 90 (L): HA 4.906 4.906 5.375 -0.469 RESID 90 (L): C 176.800 176.800 175.804 0.996 RESID 90 (L): CA 54.128 54.128 53.966 0.162 RESID 90 (L): CB 42.990 42.990 43.762 -0.772 RESID 90 (L): H 9.062 9.062 8.435 0.627 RESID 91 (V): N 123.500 123.500 123.464 0.036 RESID 91 (V): HA 4.798 4.798 5.464 -0.666 RESID 91 (V): C 175.000 175.000 173.860 1.140 RESID 91 (V): CA 61.176 61.176 59.317 1.859 RESID 91 (V): CB 35.762 35.762 35.878 -0.116 RESID 91 (V): H 8.791 8.791 9.001 -0.210 RESID 92 (V): N 125.622 125.622 121.788 3.834 RESID 92 (V): HA 4.360 4.360 4.580 -0.220 RESID 92 (V): C 172.800 172.800 174.091 -1.291 RESID 92 (V): CA 59.785 59.785 58.667 1.118 RESID 92 (V): CB 35.409 35.409 34.536 0.873 RESID 92 (V): H 8.477 8.477 8.954 -0.477 RESID 93 (N): N 124.962 124.962 116.643 8.319 RESID 93 (N): HA 5.363 5.363 5.613 -0.250 RESID 93 (N): C 173.000 173.000 173.979 -0.979 RESID 93 (N): CA 53.380 53.380 52.076 1.304 RESID 93 (N): CB 42.652 42.652 42.183 0.469 RESID 93 (N): H 8.104 8.104 8.104 -0.000 RESID 94 (F): N 125.723 125.723 117.767 7.956 RESID 94 (F): HA 5.369 5.369 4.836 0.533 RESID 94 (F): CA 53.724 53.724 56.270 -2.546 RESID 94 (F): CB 39.300 39.300 41.646 -2.346 RESID 94 (F): H 9.053 9.053 8.250 0.803 RESID 95 (P): HA 4.339 4.339 4.432 -0.093 RESID 95 (P): CA 65.861 65.861 64.356 1.504 RESID 95 (P): CB 30.636 30.636 32.125 -1.489 RESID 96 (N): N 121.150 121.150 111.812 9.338 RESID 96 (N): HA 4.537 4.537 4.756 -0.219 RESID 96 (N): C 173.100 173.100 173.798 -0.698 RESID 96 (N): CA 54.211 54.211 53.084 1.127 RESID 96 (N): CB 39.730 39.730 38.673 1.057 RESID 96 (N): H 7.779 7.779 8.334 -0.555 RESID 97 (Y): N 118.785 118.785 122.550 -3.765 RESID 97 (Y): HA 5.081 5.081 5.426 -0.345 RESID 97 (Y): C 173.100 173.100 174.117 -1.017 RESID 97 (Y): CA 59.513 59.513 57.404 2.109 RESID 97 (Y): CB 43.200 43.200 40.012 3.188 RESID 97 (Y): H 7.914 7.914 7.862 0.052 RESID 98 (H): N 129.852 129.852 125.036 4.816 RESID 98 (H): HA 5.271 5.271 5.100 0.171 RESID 98 (H): C 171.800 171.800 172.689 -0.889 RESID 98 (H): CA 54.033 54.033 54.542 -0.509 RESID 98 (H): CB 32.630 32.630 33.645 -1.014 RESID 98 (H): H 7.844 7.844 9.111 -1.267 RESID 99 (Q): N 128.968 128.968 121.032 7.936 RESID 99 (Q): HA 5.387 5.387 4.586 0.801 RESID 99 (Q): C 174.800 174.800 173.880 0.920 RESID 99 (Q): CA 54.544 54.544 53.643 0.901 RESID 99 (Q): CB 32.463 32.463 32.540 -0.077 RESID 99 (Q): H 7.985 7.985 7.681 0.304 RESID 100 (T): N 117.419 117.419 112.809 4.610 RESID 100 (T): HA 5.580 5.580 4.818 0.762 RESID 100 (T): C 174.200 174.200 173.793 0.407 RESID 100 (T): CA 59.808 59.808 61.506 -1.698 RESID 100 (T): CB 71.927 71.927 70.557 1.370 RESID 100 (T): H 8.740 8.740 8.396 0.344 RESID 101 (S): N 119.338 119.338 123.103 -3.765 RESID 101 (S): HA 5.451 5.451 5.221 0.230 RESID 101 (S): C 172.600 172.600 174.027 -1.427 RESID 101 (S): CA 57.920 57.920 58.327 -0.407 RESID 101 (S): CB 66.137 66.137 63.554 2.583 RESID 101 (S): H 8.624 8.624 9.174 -0.550 RESID 102 (E): N 127.385 127.385 123.128 4.257 RESID 102 (E): HA 4.970 4.970 5.132 -0.162 RESID 102 (E): C 172.700 172.700 174.350 -1.650 RESID 102 (E): CA 55.405 55.405 54.890 0.515 RESID 102 (E): CB 34.797 34.797 33.974 0.823 RESID 102 (E): H 9.138 9.138 9.261 -0.123 RESID 103 (I): N 127.226 127.226 121.369 5.857 RESID 103 (I): HA 4.974 4.974 4.196 0.778 RESID 103 (I): C 176.400 176.400 175.765 0.635 RESID 103 (I): CA 57.479 57.479 61.213 -3.734 RESID 103 (I): CB 35.168 35.168 38.607 -3.439 RESID 103 (I): H 8.398 8.398 8.563 -0.165 RESID 104 (V): N 132.916 132.916 126.921 5.995 RESID 104 (V): HA 4.201 4.201 4.387 -0.186 RESID 104 (V): C 177.200 177.200 176.299 0.901 RESID 104 (V): CA 61.414 61.414 61.109 0.305 RESID 104 (V): CB 33.442 33.442 32.527 0.915 RESID 104 (V): H 9.104 9.104 8.910 0.194 RESID 105 (G): N 122.576 122.576 118.843 3.733 RESID 105 (G): C 174.200 174.200 174.645 -0.445 RESID 105 (G): CA 47.818 47.818 46.864 0.955 RESID 105 (G): H 9.235 9.235 8.782 0.453 RESID 106 (D): N 124.955 124.955 125.305 -0.350 RESID 106 (D): HA 4.606 4.606 4.838 -0.232 RESID 106 (D): C 174.000 174.000 175.066 -1.066 RESID 106 (D): CA 54.706 54.706 54.030 0.676 RESID 106 (D): CB 41.696 41.696 41.514 0.182 RESID 106 (D): H 8.664 8.664 8.587 0.077 RESID 107 (K): N 119.046 119.046 118.246 0.800 RESID 107 (K): HA 5.042 5.042 4.929 0.113 RESID 107 (K): C 174.200 174.200 174.569 -0.369 RESID 107 (K): CA 54.812 54.812 53.538 1.274 RESID 107 (K): CB 35.448 35.448 35.652 -0.204 RESID 107 (K): H 7.757 7.757 7.825 -0.068 RESID 108 (L): N 125.560 125.560 123.912 1.648 RESID 108 (L): HA 4.617 4.617 4.983 -0.366 RESID 108 (L): C 175.100 175.100 175.288 -0.188 RESID 108 (L): CA 54.612 54.612 53.666 0.946 RESID 108 (L): CB 42.900 42.900 42.659 0.241 RESID 108 (L): H 8.504 8.504 8.999 -0.495 RESID 109 (V): N 134.150 134.150 124.905 9.245 RESID 109 (V): HA 4.699 4.699 4.792 -0.093 RESID 109 (V): C 175.800 175.800 174.938 0.862 RESID 109 (V): CA 62.412 62.412 60.130 2.282 RESID 109 (V): CB 34.000 34.000 32.926 1.074 RESID 109 (V): H 9.661 9.661 9.247 0.414 RESID 110 (E): N 132.115 132.115 127.869 4.246 RESID 110 (E): HA 5.563 5.563 5.055 0.508 RESID 110 (E): C 175.000 175.000 174.644 0.356 RESID 110 (E): CA 54.517 54.517 54.231 0.286 RESID 110 (E): CB 34.417 34.417 32.718 1.699 RESID 110 (E): H 9.243 9.243 8.980 0.263 RESID 111 (V): N 128.353 128.353 126.798 1.555 RESID 111 (V): HA 4.678 4.678 5.064 -0.386 RESID 111 (V): C 175.500 175.500 173.675 1.825 RESID 111 (V): CA 62.180 62.180 60.664 1.516 RESID 111 (V): CB 34.272 34.272 34.522 -0.250 RESID 111 (V): H 8.723 8.723 8.775 -0.052 RESID 112 (S): N 128.718 128.718 124.835 3.883 RESID 112 (S): HA 5.382 5.382 4.896 0.486 RESID 112 (S): C 172.500 172.500 172.759 -0.259 RESID 112 (S): CA 58.381 58.381 57.766 0.615 RESID 112 (S): CB 66.624 66.624 66.391 0.233 RESID 112 (S): H 9.137 9.137 9.647 -0.510 RESID 113 (T): N 122.067 122.067 122.696 -0.629 RESID 113 (T): HA 5.643 5.643 5.293 0.350 RESID 113 (T): C 174.300 174.300 173.127 1.173 RESID 113 (T): CA 61.834 61.834 62.127 -0.293 RESID 113 (T): CB 72.460 72.460 70.455 2.005 RESID 113 (T): H 9.179 9.179 9.268 -0.089 RESID 114 (I): N 130.719 130.719 126.187 4.532 RESID 114 (I): HA 4.560 4.560 4.734 -0.174 RESID 114 (I): C 176.400 176.400 176.806 -0.406 RESID 114 (I): CA 60.737 60.737 59.849 0.888 RESID 114 (I): CB 42.081 42.081 38.992 3.089 RESID 114 (I): H 8.711 8.711 9.264 -0.553 RESID 115 (G): N 118.119 118.119 117.850 0.269 RESID 115 (G): C 175.300 175.300 175.379 -0.079 RESID 115 (G): CA 47.792 47.792 46.024 1.768 RESID 115 (G): H 8.419 8.419 9.412 -0.993 RESID 116 (G): N 112.124 112.124 107.364 4.760 RESID 116 (G): C 175.200 175.200 174.645 0.555 RESID 116 (G): CA 45.360 45.360 45.058 0.302 RESID 116 (G): H 8.532 8.532 8.453 0.079 RESID 117 (V): N 127.447 127.447 123.181 4.266 RESID 117 (V): HA 4.217 4.217 4.290 -0.073 RESID 117 (V): C 173.900 173.900 175.057 -1.157 RESID 117 (V): CA 63.006 63.006 61.674 1.332 RESID 117 (V): CB 33.387 33.387 32.980 0.407 RESID 117 (V): H 8.396 8.396 8.020 0.376 RESID 118 (T): N 126.688 126.688 124.832 1.856 RESID 118 (T): HA 5.305 5.305 5.230 0.075 RESID 118 (T): C 173.100 173.100 173.931 -0.831 RESID 118 (T): CA 61.985 61.985 61.853 0.132 RESID 118 (T): CB 70.845 70.845 69.668 1.177 RESID 118 (T): H 8.712 8.712 8.607 0.105 RESID 119 (Y): N 135.210 135.210 124.754 10.456 RESID 119 (Y): HA 4.983 4.983 4.692 0.291 RESID 119 (Y): C 172.900 172.900 173.282 -0.382 RESID 119 (Y): CA 55.429 55.429 56.073 -0.644 RESID 119 (Y): CB 42.139 42.139 41.923 0.216 RESID 119 (Y): H 9.615 9.615 9.292 0.323 RESID 120 (E): N 127.423 127.423 128.625 -1.202 RESID 120 (E): HA 5.040 5.040 5.182 -0.142 RESID 120 (E): C 173.100 173.100 174.349 -1.249 RESID 120 (E): CA 53.327 53.327 55.516 -2.189 RESID 120 (E): CB 34.090 34.090 32.108 1.982 RESID 120 (E): H 6.860 6.860 8.137 -1.277 RESID 121 (R): N 125.228 125.228 124.222 1.006 RESID 121 (R): HA 4.712 4.712 4.612 0.100 RESID 121 (R): C 174.200 174.200 173.905 0.295 RESID 121 (R): CA 55.184 55.184 53.587 1.597 RESID 121 (R): CB 36.024 36.024 33.956 2.068 RESID 121 (R): H 8.895 8.895 8.597 0.298 RESID 122 (V): N 130.918 130.918 121.259 9.659 RESID 122 (V): HA 4.935 4.935 4.705 0.230 RESID 122 (V): C 176.400 176.400 175.401 0.999 RESID 122 (V): CA 61.539 61.539 61.882 -0.343 RESID 122 (V): CB 33.882 33.882 32.870 1.012 RESID 122 (V): H 8.855 8.855 8.431 0.424 RESID 123 (S): N 126.358 126.358 119.751 6.607 RESID 123 (S): HA 5.330 5.330 4.902 0.428 RESID 123 (S): C 172.500 172.500 173.061 -0.561 RESID 123 (S): CA 57.592 57.592 56.529 1.063 RESID 123 (S): CB 65.772 65.772 64.600 1.172 RESID 123 (S): H 9.642 9.642 9.079 0.563 RESID 124 (K): N 128.123 128.123 125.390 2.733 RESID 124 (K): HA 4.718 4.718 4.819 -0.101 RESID 124 (K): C 175.200 175.200 175.819 -0.619 RESID 124 (K): CA 55.016 55.016 54.822 0.194 RESID 124 (K): CB 33.952 33.952 34.371 -0.419 RESID 124 (K): H 8.846 8.846 8.318 0.528 RESID 125 (R): N 127.454 127.454 126.334 1.120 RESID 125 (R): HA 4.122 4.122 4.393 -0.271 RESID 125 (R): C 176.500 176.500 175.658 0.842 RESID 125 (R): CA 58.097 58.097 57.117 0.980 RESID 125 (R): CB 31.178 31.178 31.246 -0.068 RESID 125 (R): H 9.107 9.107 8.769 0.338 RESID 126 (L): N 131.025 131.025 122.070 8.955 RESID 126 (L): HA 4.393 4.393 4.744 -0.351 RESID 126 (L): C 176.300 176.300 175.140 1.160 RESID 126 (L): CA 54.829 54.829 53.289 1.540 RESID 126 (L): CB 43.716 43.716 41.752 1.964 RESID 126 (L): H 9.229 9.229 8.312 0.917 N HA C CA CB H RESID 3 (T): -6.162 -0.067 0.424 -0.974 0.912 -0.891 RESID 4 (G): 4.983 ----- -1.521 0.630 ----- 0.684 RESID 5 (K): 0.999 -0.060 0.009 0.968 0.285 0.110 RESID 6 (F): 4.218 0.330 -0.276 -0.932 -0.615 1.049 RESID 7 (E): 5.197 0.362 0.450 -0.075 2.061 0.280 RESID 8 (M): 3.333 -0.120 -1.193 3.646 1.246 0.107 RESID 9 (E): 4.705 0.042 0.949 0.570 2.767 1.241 RESID 10 (S): 1.521 0.209 -0.979 -0.147 0.371 0.661 RESID 11 (E): -0.793 0.755 0.569 -0.952 -0.076 -0.039 RESID 12 (K): 1.051 0.251 -1.048 -0.042 4.570 -0.299 RESID 13 (N): -0.933 0.397 -0.235 -0.592 -0.910 -0.037 RESID 14 (Y): 4.554 -0.210 -0.943 2.720 2.496 0.039 RESID 15 (D): 1.934 -0.513 -0.174 2.330 2.352 0.891 RESID 16 (E): -1.359 -0.162 0.182 0.550 0.833 0.706 RESID 17 (F): -1.241 -0.194 -0.796 0.298 2.076 -0.752 RESID 18 (M): -0.923 -0.104 0.503 -0.591 -0.317 -0.176 RESID 19 (K): -2.574 -0.346 1.329 0.301 0.161 -0.735 RESID 20 (L): 6.331 -0.014 -0.888 0.430 -0.260 -0.667 RESID 21 (L): 3.154 -0.242 -0.901 0.540 -0.127 0.164 RESID 22 (G): 0.605 ----- 0.927 0.520 ----- -0.235 RESID 23 (I): 2.292 -0.510 -0.604 -1.330 -3.976 -0.757 RESID 24 (S): 0.257 -0.063 0.697 -1.869 0.870 -0.377 RESID 25 (S): 9.426 -0.679 2.071 2.950 -1.771 1.051 RESID 26 (D): -0.702 0.037 0.239 -0.717 -0.484 0.187 RESID 27 (V): 6.060 -0.187 -0.926 0.481 -0.833 -0.679 RESID 28 (I): 4.322 -0.287 1.368 1.333 0.695 0.536 RESID 29 (E): -0.816 0.352 0.272 -0.778 -0.109 -1.361 RESID 30 (K): 5.303 0.365 0.941 1.629 1.474 0.541 RESID 31 (A): -1.596 0.267 -0.796 -2.174 0.870 0.022 RESID 32 (R): 6.431 -0.139 -1.216 0.426 0.743 -0.897 RESID 33 (N): 1.292 -0.142 -3.936 -1.476 -0.404 1.379 RESID 34 (F): 8.847 -0.418 0.646 3.690 0.789 0.392 RESID 35 (K): 14.097 0.270 -2.403 -1.542 -0.831 0.448 RESID 36 (I): 7.692 -0.010 0.223 2.584 0.806 -0.711 RESID 37 (V): 9.720 0.833 0.262 0.859 0.438 -0.488 RESID 38 (T): 12.380 -0.094 -0.173 1.304 -0.338 0.882 RESID 39 (E): 5.262 0.140 -0.019 0.262 0.457 0.243 RESID 40 (V): 5.915 0.123 1.232 0.047 0.056 0.864 RESID 41 (Q): 6.537 -0.234 -0.910 0.624 -1.750 0.161 RESID 42 (Q): 10.142 -0.959 -0.874 -0.364 -2.182 -0.005 RESID 43 (D): 11.284 0.056 -1.013 0.111 -1.266 0.734 RESID 44 (G): 2.830 ----- -0.942 0.773 ----- 0.211 RESID 45 (Q): 2.831 -0.066 -0.862 -1.036 0.467 0.431 RESID 46 (D): 2.739 -0.100 0.256 0.638 -1.220 -0.197 RESID 47 (F): 1.971 0.290 1.902 0.878 1.661 -0.061 RESID 48 (T): 0.743 -0.417 -0.514 1.368 -1.111 -0.522 RESID 49 (W): 2.997 -0.079 2.339 2.382 0.748 0.160 RESID 50 (S): 7.720 0.821 -0.811 0.803 0.687 0.646 RESID 51 (Q): -3.446 0.042 -0.134 2.370 -3.139 -0.089 RESID 52 (H): 2.521 0.544 -0.425 0.526 -1.955 0.430 RESID 53 (Y): -1.095 0.685 -2.857 -3.664 2.399 0.014 RESID 54 (S): -0.641 -1.434 -1.224 0.341 0.196 -0.393 RESID 55 (G): 7.406 ----- 0.526 1.097 ----- 2.288 RESID 56 (G): 1.576 ----- 1.066 1.675 ----- 0.325 RESID 57 (H): -0.319 -0.447 0.684 0.878 -2.887 -1.812 RESID 58 (T): -0.862 0.384 -0.100 0.874 2.581 0.726 RESID 59 (M): 7.702 0.081 -0.061 0.658 -0.331 0.140 RESID 60 (T): 11.609 -0.179 -1.456 2.267 -0.061 0.378 RESID 61 (N): 6.919 0.160 -1.297 -0.181 4.186 -0.322 RESID 62 (K): -0.925 -0.176 -0.577 -0.350 2.192 0.489 RESID 63 (F): -4.217 -0.081 -0.118 0.381 -0.226 -0.738 RESID 64 (T): 5.027 0.479 1.772 -0.479 1.435 -0.689 RESID 65 (V): 3.261 0.391 0.173 1.068 -0.172 0.890 RESID 66 (G): -2.050 ----- 0.261 0.318 ----- 0.295 RESID 67 (K): 1.834 0.070 -0.969 -0.522 1.406 0.395 RESID 68 (E): 3.909 -0.301 -0.214 1.631 -0.156 0.016 RESID 69 (S): 11.045 0.752 -2.436 -1.461 4.455 0.352 RESID 70 (N): 7.943 0.051 -0.486 0.341 -0.723 0.394 RESID 71 (I): 8.038 -0.108 -1.405 -3.125 -1.300 1.468 RESID 72 (Q): 0.419 0.373 1.160 0.684 -0.647 0.446 RESID 73 (T): 1.958 0.071 2.102 0.603 -0.271 0.127 RESID 74 (M): 4.454 -0.254 0.502 2.397 0.748 0.439 RESID 75 (G): 4.091 ----- 0.089 0.727 ----- -0.098 RESID 76 (G): 3.056 ----- 0.674 1.024 ----- 0.207 RESID 77 (K): 3.151 -0.029 0.153 0.901 -0.917 -0.368 RESID 78 (T): -1.975 0.595 -0.428 -1.182 1.676 0.145 RESID 79 (F): 1.597 -0.252 -1.599 1.239 -1.954 0.515 RESID 80 (K): 1.799 0.300 1.789 -0.003 2.092 -0.165 RESID 81 (A): -0.501 0.498 0.701 0.401 3.460 0.880 RESID 82 (T): 5.203 0.037 -1.509 0.426 0.068 0.626 RESID 83 (V): 5.671 -0.294 -0.133 -0.504 0.622 0.856 RESID 84 (Q): 2.662 0.228 0.379 0.385 -1.304 -0.660 RESID 85 (M): 1.045 0.422 -0.582 -0.463 1.677 0.023 RESID 86 (E): 6.194 0.061 -0.046 -0.818 0.712 -0.038 RESID 87 (G): 6.579 ----- 0.289 2.593 ----- 0.247 RESID 88 (G): 6.584 ----- -0.895 0.713 ----- 0.323 RESID 89 (K): 2.268 -0.091 0.324 0.013 -0.610 0.241 RESID 90 (L): 0.345 -0.469 0.996 0.162 -0.772 0.627 RESID 91 (V): 0.036 -0.666 1.140 1.859 -0.116 -0.210 RESID 92 (V): 3.834 -0.220 -1.291 1.118 0.873 -0.477 RESID 93 (N): 8.319 -0.250 -0.979 1.304 0.469 -0.000 RESID 94 (F): 7.956 0.533 ----- -2.546 -2.346 0.803 RESID 95 (P): ----- -0.093 ----- 1.504 -1.489 ----- RESID 96 (N): 9.338 -0.219 -0.698 1.127 1.057 -0.555 RESID 97 (Y): -3.765 -0.345 -1.017 2.109 3.188 0.052 RESID 98 (H): 4.816 0.171 -0.889 -0.509 -1.014 -1.267 RESID 99 (Q): 7.936 0.801 0.920 0.901 -0.077 0.304 RESID 100 (T): 4.610 0.762 0.407 -1.698 1.370 0.344 RESID 101 (S): -3.765 0.230 -1.427 -0.407 2.583 -0.550 RESID 102 (E): 4.257 -0.162 -1.650 0.515 0.823 -0.123 RESID 103 (I): 5.857 0.778 0.635 -3.734 -3.439 -0.165 RESID 104 (V): 5.995 -0.186 0.901 0.305 0.915 0.194 RESID 105 (G): 3.733 ----- -0.445 0.955 ----- 0.453 RESID 106 (D): -0.350 -0.232 -1.066 0.676 0.182 0.077 RESID 107 (K): 0.800 0.113 -0.369 1.274 -0.204 -0.068 RESID 108 (L): 1.648 -0.366 -0.188 0.946 0.241 -0.495 RESID 109 (V): 9.245 -0.093 0.862 2.282 1.074 0.414 RESID 110 (E): 4.246 0.508 0.356 0.286 1.699 0.263 RESID 111 (V): 1.555 -0.386 1.825 1.516 -0.250 -0.052 RESID 112 (S): 3.883 0.486 -0.259 0.615 0.233 -0.510 RESID 113 (T): -0.629 0.350 1.173 -0.293 2.005 -0.089 RESID 114 (I): 4.532 -0.174 -0.406 0.888 3.089 -0.553 RESID 115 (G): 0.269 ----- -0.079 1.768 ----- -0.993 RESID 116 (G): 4.760 ----- 0.555 0.302 ----- 0.079 RESID 117 (V): 4.266 -0.073 -1.157 1.332 0.407 0.376 RESID 118 (T): 1.856 0.075 -0.831 0.132 1.177 0.105 RESID 119 (Y): 10.456 0.291 -0.382 -0.644 0.216 0.323 RESID 120 (E): -1.202 -0.142 -1.249 -2.189 1.982 -1.277 RESID 121 (R): 1.006 0.100 0.295 1.597 2.068 0.298 RESID 122 (V): 9.659 0.230 0.999 -0.343 1.012 0.424 RESID 123 (S): 6.607 0.428 -0.561 1.063 1.172 0.563 RESID 124 (K): 2.733 -0.101 -0.619 0.194 -0.419 0.528 RESID 125 (R): 1.120 -0.271 0.842 0.980 -0.068 0.338 RESID 126 (L): 8.955 -0.351 1.160 1.540 1.964 0.917 DATA CS_STAT_INFO N RMS: 5.231 ppm Count: 124 Average Difference: -3.479 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 138 Average Difference: -0.053 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 123 Average Difference: 0.152 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 125 Average Difference: -0.433 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 112 Average Difference: -0.418 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 124 Average Difference: -0.105 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 118.032 3.072 RESID 2 (F): HA 4.290 4.290 4.748 -0.458 RESID 2 (F): C 173.700 173.700 175.167 -1.467 RESID 2 (F): CA 60.231 60.231 56.964 3.267 RESID 2 (F): CB 41.500 41.500 40.400 1.100 RESID 2 (F): H 9.313 9.313 9.954 -0.641 RESID 3 (T): N 112.612 112.612 117.062 -4.450 RESID 3 (T): HA 3.978 3.978 4.293 -0.315 RESID 3 (T): C 175.000 175.000 175.321 -0.321 RESID 3 (T): CA 63.715 63.715 64.137 -0.422 RESID 3 (T): CB 70.053 70.053 69.191 0.863 RESID 3 (T): H 7.116 7.116 7.666 -0.550 RESID 4 (G): N 118.625 118.625 113.892 4.733 RESID 4 (G): C 169.800 169.800 171.970 -2.170 RESID 4 (G): CA 45.460 45.460 44.442 1.018 RESID 4 (G): H 8.988 8.988 8.223 0.765 RESID 5 (K): N 122.048 122.048 120.734 1.314 RESID 5 (K): HA 5.150 5.150 4.844 0.306 RESID 5 (K): C 174.400 174.400 174.992 -0.592 RESID 5 (K): CA 55.042 55.042 55.961 -0.919 RESID 5 (K): CB 35.700 35.700 32.535 3.165 RESID 5 (K): H 7.791 7.791 7.920 -0.129 RESID 6 (F): N 125.358 125.358 123.152 2.206 RESID 6 (F): HA 5.521 5.521 5.128 0.393 RESID 6 (F): C 173.900 173.900 174.660 -0.760 RESID 6 (F): CA 55.674 55.674 56.350 -0.676 RESID 6 (F): CB 43.260 43.260 43.621 -0.361 RESID 6 (F): H 9.638 9.638 9.080 0.558 RESID 7 (E): N 126.103 126.103 121.925 4.178 RESID 7 (E): HA 5.150 5.150 4.809 0.341 RESID 7 (E): C 175.300 175.300 174.954 0.346 RESID 7 (E): CA 54.803 54.803 54.425 0.378 RESID 7 (E): CB 35.300 35.300 32.752 2.548 RESID 7 (E): H 9.441 9.441 8.589 0.852 RESID 8 (M): N 131.059 131.059 128.638 2.421 RESID 8 (M): HA 4.380 4.380 4.210 0.170 RESID 8 (M): C 173.700 173.700 175.308 -1.608 RESID 8 (M): CA 59.854 59.854 57.602 2.252 RESID 8 (M): CB 35.324 35.324 33.313 2.011 RESID 8 (M): H 8.162 8.162 8.390 -0.228 RESID 9 (E): N 129.267 129.267 127.318 1.949 RESID 9 (E): HA 4.641 4.641 4.525 0.116 RESID 9 (E): C 175.500 175.500 174.104 1.396 RESID 9 (E): CA 56.800 56.800 56.762 0.038 RESID 9 (E): CB 33.660 33.660 31.679 1.981 RESID 9 (E): H 10.218 10.218 8.009 2.209 RESID 10 (S): N 116.706 116.706 119.096 -2.390 RESID 10 (S): HA 4.811 4.811 4.426 0.385 RESID 10 (S): C 171.100 171.100 172.755 -1.655 RESID 10 (S): CA 57.702 57.702 58.965 -1.263 RESID 10 (S): CB 65.777 65.777 64.110 1.667 RESID 10 (S): H 8.473 8.473 8.428 0.045 RESID 11 (E): N 118.423 118.423 124.193 -5.770 RESID 11 (E): HA 5.392 5.392 4.688 0.704 RESID 11 (E): C 174.800 174.800 175.597 -0.797 RESID 11 (E): CA 54.711 54.711 55.941 -1.230 RESID 11 (E): CB 31.779 31.779 31.454 0.325 RESID 11 (E): H 8.423 8.423 8.545 -0.122 RESID 12 (K): N 121.837 121.837 125.342 -3.505 RESID 12 (K): HA 4.617 4.617 4.703 -0.086 RESID 12 (K): C 174.400 174.400 175.926 -1.526 RESID 12 (K): CA 56.185 56.185 55.976 0.209 RESID 12 (K): CB 37.424 37.424 34.251 3.173 RESID 12 (K): H 8.247 8.247 9.067 -0.820 RESID 13 (N): N 119.574 119.574 121.773 -2.199 RESID 13 (N): HA 4.691 4.691 4.247 0.444 RESID 13 (N): C 174.900 174.900 175.247 -0.347 RESID 13 (N): CA 54.180 54.180 54.009 0.171 RESID 13 (N): CB 36.800 36.800 37.860 -1.060 RESID 13 (N): H 8.813 8.813 9.226 -0.413 RESID 14 (Y): N 120.449 120.449 115.354 5.095 RESID 14 (Y): HA 4.270 4.270 3.534 0.736 RESID 14 (Y): C 175.900 175.900 176.483 -0.583 RESID 14 (Y): CA 63.201 63.201 59.721 3.480 RESID 14 (Y): CB 40.046 40.046 37.170 2.876 RESID 14 (Y): H 8.519 8.519 8.308 0.211 RESID 15 (D): N 119.792 119.792 119.032 0.760 RESID 15 (D): HA 3.800 3.800 4.075 -0.275 RESID 15 (D): C 178.400 178.400 178.823 -0.423 RESID 15 (D): CA 59.536 59.536 57.768 1.768 RESID 15 (D): CB 41.300 41.300 39.664 1.636 RESID 15 (D): H 8.552 8.552 8.009 0.543 RESID 16 (E): N 119.131 119.131 119.605 -0.474 RESID 16 (E): HA 3.938 3.938 4.125 -0.187 RESID 16 (E): C 178.800 178.800 178.680 0.120 RESID 16 (E): CA 59.153 59.153 58.642 0.511 RESID 16 (E): CB 30.009 30.009 29.427 0.582 RESID 16 (E): H 8.830 8.830 7.554 1.276 RESID 17 (F): N 120.758 120.758 121.768 -1.010 RESID 17 (F): HA 4.083 4.083 4.266 -0.183 RESID 17 (F): C 176.500 176.500 177.557 -1.057 RESID 17 (F): CA 62.140 62.140 61.729 0.411 RESID 17 (F): CB 41.595 41.595 39.434 2.161 RESID 17 (F): H 7.815 7.815 7.787 0.028 RESID 18 (M): N 117.491 117.491 117.198 0.293 RESID 18 (M): HA 3.966 3.966 4.286 -0.320 RESID 18 (M): C 178.500 178.500 178.195 0.305 RESID 18 (M): CA 56.848 56.848 57.334 -0.486 RESID 18 (M): CB 31.757 31.757 31.730 0.027 RESID 18 (M): H 8.412 8.412 7.977 0.435 RESID 19 (K): N 118.604 118.604 121.550 -2.946 RESID 19 (K): HA 3.940 3.940 4.253 -0.313 RESID 19 (K): C 180.300 180.300 179.895 0.405 RESID 19 (K): CA 59.579 59.579 59.311 0.268 RESID 19 (K): CB 32.527 32.527 32.308 0.219 RESID 19 (K): H 7.085 7.085 7.435 -0.350 RESID 20 (L): N 124.606 124.606 121.041 3.565 RESID 20 (L): HA 3.978 3.978 3.862 0.116 RESID 20 (L): C 178.000 178.000 178.922 -0.922 RESID 20 (L): CA 57.330 57.330 57.578 -0.248 RESID 20 (L): CB 41.995 41.995 41.784 0.211 RESID 20 (L): H 7.252 7.252 8.383 -1.131 RESID 21 (L): N 121.068 121.068 114.646 6.422 RESID 21 (L): HA 3.745 3.745 3.908 -0.163 RESID 21 (L): C 175.900 175.900 177.294 -1.394 RESID 21 (L): CA 55.370 55.370 55.716 -0.346 RESID 21 (L): CB 43.021 43.021 42.406 0.615 RESID 21 (L): H 7.720 7.720 7.759 -0.039 RESID 22 (G): N 106.136 106.136 104.727 1.409 RESID 22 (G): C 174.600 174.600 174.357 0.243 RESID 22 (G): CA 45.354 45.354 44.328 1.026 RESID 22 (G): H 7.390 7.390 7.571 -0.180 RESID 23 (I): N 123.300 123.300 121.926 1.374 RESID 23 (I): HA 3.875 3.875 4.303 -0.428 RESID 23 (I): C 175.400 175.400 176.044 -0.644 RESID 23 (I): CA 58.887 58.887 60.089 -1.202 RESID 23 (I): CB 35.736 35.736 37.996 -2.260 RESID 23 (I): H 7.332 7.332 8.285 -0.953 RESID 24 (S): N 125.085 125.085 123.901 1.184 RESID 24 (S): HA 4.266 4.266 4.238 0.028 RESID 24 (S): C 175.700 175.700 174.851 0.849 RESID 24 (S): CA 59.034 59.034 61.383 -2.349 RESID 24 (S): CB 64.309 64.309 63.864 0.445 RESID 24 (S): H 8.557 8.557 8.861 -0.304 RESID 25 (S): N 121.150 121.150 111.031 10.119 RESID 25 (S): HA 3.957 3.957 4.609 -0.652 RESID 25 (S): C 176.200 176.200 173.882 2.318 RESID 25 (S): CA 62.438 62.438 58.725 3.713 RESID 25 (S): CB 62.732 62.732 64.339 -1.607 RESID 25 (S): H 8.981 8.981 8.119 0.862 RESID 26 (D): N 121.524 121.524 123.044 -1.520 RESID 26 (D): HA 4.362 4.362 4.504 -0.142 RESID 26 (D): C 178.500 178.500 177.158 1.342 RESID 26 (D): CA 56.867 56.867 56.435 0.432 RESID 26 (D): CB 40.125 40.125 40.641 -0.516 RESID 26 (D): H 8.651 8.651 8.471 0.180 RESID 27 (V): N 125.741 125.741 117.188 8.553 RESID 27 (V): HA 3.446 3.446 3.713 -0.267 RESID 27 (V): C 176.800 176.800 177.125 -0.325 RESID 27 (V): CA 66.436 66.436 63.883 2.553 RESID 27 (V): CB 31.103 31.103 32.225 -1.122 RESID 27 (V): H 7.336 7.336 7.812 -0.476 RESID 28 (I): N 123.631 123.631 119.898 3.733 RESID 28 (I): HA 3.445 3.445 3.794 -0.349 RESID 28 (I): C 179.600 179.600 177.440 2.160 RESID 28 (I): CA 65.934 65.934 65.035 0.899 RESID 28 (I): CB 37.981 37.981 37.488 0.493 RESID 28 (I): H 8.363 8.363 7.827 0.536 RESID 29 (E): N 118.657 118.657 119.272 -0.615 RESID 29 (E): HA 4.360 4.360 3.997 0.363 RESID 29 (E): C 178.900 178.900 178.522 0.378 RESID 29 (E): CA 58.567 58.567 59.090 -0.522 RESID 29 (E): CB 29.141 29.141 28.871 0.270 RESID 29 (E): H 7.528 7.528 7.966 -0.438 RESID 30 (K): N 123.425 123.425 117.965 5.460 RESID 30 (K): HA 4.092 4.092 4.187 -0.095 RESID 30 (K): C 178.900 178.900 178.383 0.517 RESID 30 (K): CA 59.635 59.635 57.677 1.958 RESID 30 (K): CB 33.338 33.338 31.883 1.455 RESID 30 (K): H 7.829 7.829 7.661 0.168 RESID 31 (A): N 121.488 121.488 122.050 -0.562 RESID 31 (A): HA 4.332 4.332 3.972 0.360 RESID 31 (A): C 178.500 178.500 179.014 -0.514 RESID 31 (A): CA 52.830 52.830 54.805 -1.975 RESID 31 (A): CB 19.178 19.178 18.645 0.533 RESID 31 (A): H 8.515 8.515 8.381 0.134 RESID 32 (R): N 124.006 124.006 115.247 8.759 RESID 32 (R): HA 3.586 3.586 3.716 -0.130 RESID 32 (R): C 177.200 177.200 178.111 -0.911 RESID 32 (R): CA 59.300 59.300 58.394 0.906 RESID 32 (R): CB 30.580 30.580 29.875 0.705 RESID 32 (R): H 7.233 7.233 7.989 -0.756 RESID 33 (N): N 120.925 120.925 119.274 1.651 RESID 33 (N): HA 4.362 4.362 4.463 -0.101 RESID 33 (N): C 173.900 173.900 176.690 -2.790 RESID 33 (N): CA 54.461 54.461 55.052 -0.591 RESID 33 (N): CB 38.220 38.220 38.362 -0.142 RESID 33 (N): H 9.102 9.102 7.318 1.784 RESID 34 (F): N 124.992 124.992 116.900 8.092 RESID 34 (F): HA 4.315 4.315 4.786 -0.471 RESID 34 (F): C 175.800 175.800 174.715 1.085 RESID 34 (F): CA 59.642 59.642 56.292 3.350 RESID 34 (F): CB 40.256 40.256 38.593 1.663 RESID 34 (F): H 7.956 7.956 6.434 1.522 RESID 35 (K): N 131.675 131.675 115.841 15.834 RESID 35 (K): HA 4.242 4.242 4.011 0.231 RESID 35 (K): C 172.900 172.900 175.053 -2.153 RESID 35 (K): CA 55.485 55.485 57.925 -2.440 RESID 35 (K): CB 31.131 31.131 32.047 -0.916 RESID 35 (K): H 7.962 7.962 7.440 0.522 RESID 36 (I): N 129.290 129.290 118.051 11.239 RESID 36 (I): HA 4.332 4.332 4.809 -0.477 RESID 36 (I): C 176.800 176.800 176.065 0.735 RESID 36 (I): CA 63.928 63.928 60.310 3.618 RESID 36 (I): CB 39.640 39.640 40.321 -0.681 RESID 36 (I): H 7.790 7.790 7.920 -0.130 RESID 37 (V): N 134.011 134.011 124.398 9.613 RESID 37 (V): HA 5.391 5.391 4.535 0.856 RESID 37 (V): C 175.300 175.300 174.977 0.323 RESID 37 (V): CA 60.902 60.902 60.716 0.186 RESID 37 (V): CB 34.272 34.272 33.111 1.161 RESID 37 (V): H 8.490 8.490 9.332 -0.842 RESID 38 (T): N 129.769 129.769 121.421 8.348 RESID 38 (T): HA 5.124 5.124 4.907 0.217 RESID 38 (T): C 173.200 173.200 173.594 -0.394 RESID 38 (T): CA 62.291 62.291 62.339 -0.048 RESID 38 (T): CB 70.294 70.294 70.504 -0.210 RESID 38 (T): H 9.522 9.522 8.938 0.584 RESID 39 (E): N 131.503 131.503 125.988 5.515 RESID 39 (E): HA 5.230 5.230 5.151 0.079 RESID 39 (E): C 174.100 174.100 175.140 -1.040 RESID 39 (E): CA 54.816 54.816 55.681 -0.865 RESID 39 (E): CB 33.580 33.580 31.995 1.585 RESID 39 (E): H 9.452 9.452 9.429 0.023 RESID 40 (V): N 129.937 129.937 124.499 5.438 RESID 40 (V): HA 4.870 4.870 4.717 0.153 RESID 40 (V): C 175.900 175.900 174.979 0.921 RESID 40 (V): CA 60.664 60.664 60.874 -0.210 RESID 40 (V): CB 35.063 35.063 34.476 0.587 RESID 40 (V): H 9.449 9.449 8.887 0.562 RESID 41 (Q): N 129.830 129.830 123.843 5.987 RESID 41 (Q): HA 4.532 4.532 4.705 -0.173 RESID 41 (Q): C 173.100 173.100 173.595 -0.495 RESID 41 (Q): CA 55.706 55.706 55.250 0.456 RESID 41 (Q): CB 31.400 31.400 32.154 -0.754 RESID 41 (Q): H 9.051 9.051 8.448 0.603 RESID 42 (Q): N 131.520 131.520 125.459 6.061 RESID 42 (Q): HA 4.313 4.313 4.788 -0.475 RESID 42 (Q): C 173.700 173.700 174.018 -0.318 RESID 42 (Q): CA 53.975 53.975 54.920 -0.945 RESID 42 (Q): CB 30.050 30.050 33.234 -3.184 RESID 42 (Q): H 8.334 8.334 8.153 0.181 RESID 43 (D): N 131.600 131.600 120.069 11.531 RESID 43 (D): HA 4.771 4.771 4.814 -0.043 RESID 43 (D): C 175.700 175.700 176.928 -1.228 RESID 43 (D): CA 52.764 52.764 53.728 -0.964 RESID 43 (D): CB 41.940 41.940 42.721 -0.781 RESID 43 (D): H 8.860 8.860 8.179 0.681 RESID 44 (G): N 117.374 117.374 115.503 1.871 RESID 44 (G): C 174.100 174.100 174.791 -0.691 RESID 44 (G): CA 47.653 47.653 46.585 1.068 RESID 44 (G): H 8.845 8.845 8.454 0.391 RESID 45 (Q): N 128.230 128.230 125.923 2.307 RESID 45 (Q): HA 4.496 4.496 4.367 0.129 RESID 45 (Q): C 174.400 174.400 175.673 -1.273 RESID 45 (Q): CA 55.735 55.735 56.849 -1.114 RESID 45 (Q): CB 29.921 29.921 29.684 0.237 RESID 45 (Q): H 8.973 8.973 8.541 0.432 RESID 46 (D): N 122.800 122.800 120.162 2.638 RESID 46 (D): HA 5.132 5.132 4.640 0.492 RESID 46 (D): C 174.800 174.800 175.060 -0.260 RESID 46 (D): CA 54.400 54.400 56.189 -1.789 RESID 46 (D): CB 41.648 41.648 42.330 -0.682 RESID 46 (D): H 8.025 8.025 7.618 0.407 RESID 47 (F): N 124.596 124.596 121.983 2.613 RESID 47 (F): HA 5.054 5.054 4.839 0.215 RESID 47 (F): C 176.500 176.500 173.346 3.154 RESID 47 (F): CA 57.222 57.222 57.017 0.206 RESID 47 (F): CB 43.761 43.761 43.416 0.345 RESID 47 (F): H 9.285 9.285 8.379 0.906 RESID 48 (T): N 120.954 120.954 121.493 -0.539 RESID 48 (T): HA 4.843 4.843 5.273 -0.430 RESID 48 (T): C 172.800 172.800 172.272 0.528 RESID 48 (T): CA 63.213 63.213 61.638 1.575 RESID 48 (T): CB 69.966 69.966 71.683 -1.717 RESID 48 (T): H 8.777 8.777 8.266 0.511 RESID 49 (W): N 134.260 134.260 128.558 5.702 RESID 49 (W): HA 5.077 5.077 5.346 -0.269 RESID 49 (W): C 175.900 175.900 173.842 2.058 RESID 49 (W): CA 57.930 57.930 53.148 4.782 RESID 49 (W): CB 32.726 32.726 30.371 2.355 RESID 49 (W): H 9.841 9.841 8.879 0.962 RESID 50 (S): N 130.865 130.865 121.291 9.574 RESID 50 (S): HA 6.292 6.292 5.269 1.023 RESID 50 (S): C 172.300 172.300 173.194 -0.894 RESID 50 (S): CA 57.437 57.437 57.654 -0.217 RESID 50 (S): CB 65.922 65.922 65.308 0.614 RESID 50 (S): H 9.602 9.602 9.288 0.314 RESID 51 (Q): N 124.467 124.467 124.469 -0.002 RESID 51 (Q): HA 5.247 5.247 4.977 0.270 RESID 51 (Q): C 174.700 174.700 173.605 1.095 RESID 51 (Q): CA 57.100 57.100 55.556 1.544 RESID 51 (Q): CB 28.600 28.600 32.477 -3.877 RESID 51 (Q): H 9.078 9.078 9.165 -0.087 RESID 52 (H): N 125.488 125.488 127.800 -2.312 RESID 52 (H): HA 5.565 5.565 5.278 0.287 RESID 52 (H): C 174.300 174.300 173.706 0.594 RESID 52 (H): CA 54.540 54.540 54.101 0.439 RESID 52 (H): CB 29.703 29.703 32.824 -3.121 RESID 52 (H): H 9.684 9.684 9.474 0.210 RESID 53 (Y): N 123.991 123.991 127.023 -3.032 RESID 53 (Y): HA 5.322 5.322 4.512 0.810 RESID 53 (Y): C 174.200 174.200 177.173 -2.973 RESID 53 (Y): CA 55.560 55.560 57.032 -1.472 RESID 53 (Y): CB 40.468 40.468 37.332 3.136 RESID 53 (Y): H 8.636 8.636 8.875 -0.239 RESID 54 (S): N 120.406 120.406 121.934 -1.528 RESID 54 (S): HA 2.571 2.571 4.382 -1.811 RESID 54 (S): C 173.700 173.700 175.280 -1.580 RESID 54 (S): CA 60.977 60.977 59.960 1.017 RESID 54 (S): CB 63.148 63.148 62.952 0.196 RESID 54 (S): H 8.333 8.333 8.725 -0.392 RESID 55 (G): N 112.039 112.039 107.887 4.152 RESID 55 (G): C 175.200 175.200 174.599 0.601 RESID 55 (G): CA 45.907 45.907 44.165 1.742 RESID 55 (G): H 8.451 8.451 8.243 0.208 RESID 56 (G): N 109.789 109.789 108.503 1.286 RESID 56 (G): C 174.500 174.500 173.442 1.058 RESID 56 (G): CA 46.420 46.420 44.721 1.699 RESID 56 (G): H 8.021 8.021 7.590 0.431 RESID 57 (H): N 118.585 118.585 118.379 0.206 RESID 57 (H): HA 4.485 4.485 4.709 -0.224 RESID 57 (H): C 173.700 173.700 172.000 1.700 RESID 57 (H): CA 56.141 56.141 55.407 0.734 RESID 57 (H): CB 29.904 29.904 32.702 -2.798 RESID 57 (H): H 6.274 6.274 7.612 -1.338 RESID 58 (T): N 120.326 120.326 117.908 2.418 RESID 58 (T): HA 5.489 5.489 5.044 0.445 RESID 58 (T): C 173.500 173.500 173.265 0.235 RESID 58 (T): CA 61.950 61.950 60.403 1.547 RESID 58 (T): CB 72.461 72.461 71.268 1.193 RESID 58 (T): H 8.588 8.588 7.587 1.001 RESID 59 (M): N 129.782 129.782 120.526 9.256 RESID 59 (M): HA 5.008 5.008 4.933 0.075 RESID 59 (M): C 173.900 173.900 173.816 0.084 RESID 59 (M): CA 55.106 55.106 53.997 1.109 RESID 59 (M): CB 36.583 36.583 36.234 0.349 RESID 59 (M): H 9.136 9.136 9.219 -0.083 RESID 60 (T): N 123.344 123.344 113.969 9.375 RESID 60 (T): HA 5.103 5.103 5.157 -0.054 RESID 60 (T): C 172.600 172.600 174.023 -1.423 RESID 60 (T): CA 62.397 62.397 60.118 2.279 RESID 60 (T): CB 71.632 71.632 71.094 0.539 RESID 60 (T): H 8.751 8.751 8.258 0.493 RESID 61 (N): N 127.403 127.403 124.379 3.024 RESID 61 (N): HA 5.181 5.181 5.143 0.038 RESID 61 (N): C 172.400 172.400 173.550 -1.150 RESID 61 (N): CA 53.013 53.013 53.180 -0.167 RESID 61 (N): CB 45.679 45.679 41.207 4.472 RESID 61 (N): H 8.913 8.913 9.451 -0.538 RESID 62 (K): N 123.956 123.956 124.909 -0.953 RESID 62 (K): HA 5.488 5.488 5.422 0.066 RESID 62 (K): C 174.800 174.800 175.682 -0.882 RESID 62 (K): CA 55.258 55.258 55.093 0.165 RESID 62 (K): CB 36.290 36.290 34.506 1.784 RESID 62 (K): H 9.274 9.274 8.318 0.956 RESID 63 (F): N 117.353 117.353 120.799 -3.446 RESID 63 (F): HA 4.956 4.956 4.992 -0.036 RESID 63 (F): C 172.500 172.500 172.879 -0.379 RESID 63 (F): CA 56.417 56.417 55.956 0.461 RESID 63 (F): CB 41.298 41.298 41.094 0.204 RESID 63 (F): H 8.315 8.315 8.304 0.011 RESID 64 (T): N 120.981 120.981 115.224 5.757 RESID 64 (T): HA 5.497 5.497 4.485 1.012 RESID 64 (T): C 175.500 175.500 173.482 2.018 RESID 64 (T): CA 61.318 61.318 61.600 -0.282 RESID 64 (T): CB 72.186 72.186 70.524 1.662 RESID 64 (T): H 8.034 8.034 8.343 -0.309 RESID 65 (V): N 130.369 130.369 126.050 4.319 RESID 65 (V): HA 3.998 3.998 3.739 0.259 RESID 65 (V): C 176.800 176.800 176.879 -0.079 RESID 65 (V): CA 64.724 64.724 64.106 0.618 RESID 65 (V): CB 32.150 32.150 32.584 -0.434 RESID 65 (V): H 9.239 9.239 8.639 0.600 RESID 66 (G): N 113.765 113.765 115.048 -1.283 RESID 66 (G): C 173.200 173.200 173.250 -0.050 RESID 66 (G): CA 45.457 45.457 45.300 0.157 RESID 66 (G): H 9.180 9.180 9.008 0.172 RESID 67 (K): N 122.870 122.870 119.310 3.560 RESID 67 (K): HA 4.714 4.714 4.653 0.061 RESID 67 (K): C 174.600 174.600 174.495 0.105 RESID 67 (K): CA 54.445 54.445 54.558 -0.113 RESID 67 (K): CB 36.184 36.184 35.315 0.869 RESID 67 (K): H 7.909 7.909 7.584 0.325 RESID 68 (E): N 129.229 129.229 120.219 9.010 RESID 68 (E): HA 4.243 4.243 5.083 -0.840 RESID 68 (E): C 176.600 176.600 177.368 -0.768 RESID 68 (E): CA 58.298 58.298 54.991 3.307 RESID 68 (E): CB 30.363 30.363 32.032 -1.669 RESID 68 (E): H 8.809 8.809 8.653 0.156 RESID 69 (S): N 125.649 125.649 115.475 10.174 RESID 69 (S): HA 5.017 5.017 4.218 0.798 RESID 69 (S): C 171.300 171.300 174.262 -2.962 RESID 69 (S): CA 58.046 58.046 60.921 -2.875 RESID 69 (S): CB 67.030 67.030 61.706 5.324 RESID 69 (S): H 9.112 9.112 8.994 0.118 RESID 70 (N): N 124.967 124.967 120.487 4.480 RESID 70 (N): HA 4.917 4.917 4.886 0.031 RESID 70 (N): C 173.400 173.400 174.373 -0.973 RESID 70 (N): CA 53.750 53.750 52.898 0.852 RESID 70 (N): CB 39.351 39.351 39.766 -0.415 RESID 70 (N): H 8.750 8.750 7.820 0.930 RESID 71 (I): N 129.158 129.158 123.417 5.741 RESID 71 (I): HA 4.069 4.069 4.058 0.011 RESID 71 (I): C 173.200 173.200 174.551 -1.351 RESID 71 (I): CA 57.377 57.377 60.408 -3.031 RESID 71 (I): CB 37.346 37.346 37.497 -0.151 RESID 71 (I): H 9.007 9.007 7.435 1.572 RESID 72 (Q): N 126.221 126.221 126.864 -0.643 RESID 72 (Q): HA 5.565 5.565 4.908 0.657 RESID 72 (Q): C 176.400 176.400 175.810 0.590 RESID 72 (Q): CA 54.526 54.526 55.280 -0.754 RESID 72 (Q): CB 32.467 32.467 30.564 1.903 RESID 72 (Q): H 8.980 8.980 8.541 0.439 RESID 73 (T): N 113.830 113.830 111.520 2.310 RESID 73 (T): HA 4.500 4.500 4.543 -0.043 RESID 73 (T): C 176.900 176.900 174.530 2.370 RESID 73 (T): CA 60.560 60.560 59.247 1.313 RESID 73 (T): CB 69.884 69.884 70.514 -0.630 RESID 73 (T): H 8.747 8.747 8.579 0.168 RESID 74 (M): N 123.527 123.527 119.100 4.427 RESID 74 (M): HA 4.233 4.233 4.572 -0.339 RESID 74 (M): C 177.900 177.900 177.537 0.363 RESID 74 (M): CA 59.644 59.644 57.542 2.102 RESID 74 (M): CB 33.366 33.366 32.728 0.638 RESID 74 (M): H 8.913 8.913 8.863 0.050 RESID 75 (G): N 107.692 107.692 103.403 4.289 RESID 75 (G): C 174.800 174.800 175.382 -0.582 RESID 75 (G): CA 45.422 45.422 44.849 0.574 RESID 75 (G): H 8.155 8.155 7.689 0.466 RESID 76 (G): N 110.712 110.712 108.812 1.900 RESID 76 (G): C 174.400 174.400 174.501 -0.101 RESID 76 (G): CA 45.613 45.613 44.824 0.789 RESID 76 (G): H 7.771 7.771 7.414 0.357 RESID 77 (K): N 124.365 124.365 121.068 3.297 RESID 77 (K): HA 4.480 4.480 4.188 0.292 RESID 77 (K): C 175.700 175.700 175.237 0.463 RESID 77 (K): CA 56.146 56.146 56.592 -0.446 RESID 77 (K): CB 33.100 33.100 33.516 -0.416 RESID 77 (K): H 7.619 7.619 7.833 -0.214 RESID 78 (T): N 120.355 120.355 117.416 2.939 RESID 78 (T): HA 5.583 5.583 4.934 0.649 RESID 78 (T): C 173.900 173.900 173.941 -0.041 RESID 78 (T): CA 61.306 61.306 60.611 0.695 RESID 78 (T): CB 70.656 70.656 70.204 0.452 RESID 78 (T): H 8.490 8.490 8.120 0.370 RESID 79 (F): N 127.275 127.275 125.463 1.812 RESID 79 (F): HA 4.919 4.919 5.104 -0.185 RESID 79 (F): C 171.600 171.600 173.475 -1.875 RESID 79 (F): CA 55.569 55.569 54.536 1.033 RESID 79 (F): CB 39.897 39.897 40.896 -0.999 RESID 79 (F): H 9.338 9.338 9.125 0.213 RESID 80 (K): N 121.070 121.070 121.468 -0.398 RESID 80 (K): HA 4.932 4.932 4.575 0.357 RESID 80 (K): C 176.100 176.100 174.902 1.198 RESID 80 (K): CA 54.931 54.931 55.380 -0.449 RESID 80 (K): CB 34.559 34.559 31.483 3.076 RESID 80 (K): H 8.379 8.379 8.741 -0.362 RESID 81 (A): N 125.676 125.676 125.146 0.530 RESID 81 (A): HA 4.821 4.821 4.284 0.537 RESID 81 (A): C 176.200 176.200 175.194 1.006 RESID 81 (A): CA 51.108 51.108 50.875 0.233 RESID 81 (A): CB 24.310 24.310 21.055 3.255 RESID 81 (A): H 8.874 8.874 7.884 0.990 RESID 82 (T): N 122.024 122.024 117.556 4.468 RESID 82 (T): HA 4.480 4.480 4.888 -0.408 RESID 82 (T): C 172.900 172.900 174.388 -1.488 RESID 82 (T): CA 61.874 61.874 61.467 0.407 RESID 82 (T): CB 68.955 68.955 69.444 -0.489 RESID 82 (T): H 8.941 8.941 8.338 0.603 RESID 83 (V): N 133.618 133.618 128.227 5.391 RESID 83 (V): HA 3.740 3.740 4.274 -0.534 RESID 83 (V): C 175.200 175.200 175.150 0.050 RESID 83 (V): CA 62.410 62.410 62.686 -0.276 RESID 83 (V): CB 32.277 32.277 31.627 0.650 RESID 83 (V): H 9.570 9.570 8.161 1.409 RESID 84 (Q): N 127.425 127.425 125.787 1.638 RESID 84 (Q): HA 4.921 4.921 4.757 0.164 RESID 84 (Q): C 174.400 174.400 174.986 -0.586 RESID 84 (Q): CA 54.058 54.058 53.987 0.071 RESID 84 (Q): CB 31.331 31.331 31.976 -0.645 RESID 84 (Q): H 8.283 8.283 8.689 -0.406 RESID 85 (M): N 122.734 122.734 122.024 0.710 RESID 85 (M): HA 5.556 5.556 5.014 0.542 RESID 85 (M): C 175.500 175.500 176.532 -1.032 RESID 85 (M): CA 54.611 54.611 55.491 -0.880 RESID 85 (M): CB 35.819 35.819 34.126 1.693 RESID 85 (M): H 8.776 8.776 8.672 0.104 RESID 86 (E): N 129.873 129.873 124.167 5.706 RESID 86 (E): HA 4.642 4.642 4.622 0.020 RESID 86 (E): C 177.000 177.000 177.085 -0.085 RESID 86 (E): CA 54.885 54.885 55.944 -1.059 RESID 86 (E): CB 31.464 31.464 30.781 0.683 RESID 86 (E): H 9.093 9.093 8.440 0.653 RESID 87 (G): N 120.820 120.820 115.028 5.792 RESID 87 (G): C 175.300 175.300 174.907 0.393 RESID 87 (G): CA 47.818 47.818 45.942 1.876 RESID 87 (G): H 9.251 9.251 8.886 0.365 RESID 88 (G): N 112.669 112.669 107.874 4.795 RESID 88 (G): C 172.900 172.900 171.973 0.927 RESID 88 (G): CA 45.475 45.475 45.250 0.225 RESID 88 (G): H 8.723 8.723 7.861 0.862 RESID 89 (K): N 122.617 122.617 121.498 1.119 RESID 89 (K): HA 5.050 5.050 5.204 -0.154 RESID 89 (K): C 175.900 175.900 174.608 1.292 RESID 89 (K): CA 55.100 55.100 55.332 -0.232 RESID 89 (K): CB 34.705 34.705 35.610 -0.905 RESID 89 (K): H 7.883 7.883 7.854 0.029 RESID 90 (L): N 125.886 125.886 127.367 -1.481 RESID 90 (L): HA 4.906 4.906 5.463 -0.557 RESID 90 (L): C 176.800 176.800 175.701 1.099 RESID 90 (L): CA 54.128 54.128 53.549 0.579 RESID 90 (L): CB 42.990 42.990 43.635 -0.645 RESID 90 (L): H 9.062 9.062 8.700 0.362 RESID 91 (V): N 123.500 123.500 121.415 2.085 RESID 91 (V): HA 4.798 4.798 4.988 -0.190 RESID 91 (V): C 175.000 175.000 173.521 1.479 RESID 91 (V): CA 61.176 61.176 59.611 1.565 RESID 91 (V): CB 35.762 35.762 35.418 0.344 RESID 91 (V): H 8.791 8.791 8.637 0.154 RESID 92 (V): N 125.622 125.622 119.666 5.956 RESID 92 (V): HA 4.360 4.360 4.516 -0.156 RESID 92 (V): C 172.800 172.800 173.570 -0.770 RESID 92 (V): CA 59.785 59.785 59.389 0.396 RESID 92 (V): CB 35.409 35.409 35.309 0.100 RESID 92 (V): H 8.477 8.477 7.520 0.957 RESID 93 (N): N 124.962 124.962 116.264 8.698 RESID 93 (N): HA 5.363 5.363 5.293 0.070 RESID 93 (N): C 173.000 173.000 174.153 -1.153 RESID 93 (N): CA 53.380 53.380 52.842 0.538 RESID 93 (N): CB 42.652 42.652 40.689 1.963 RESID 93 (N): H 8.104 8.104 7.888 0.216 RESID 94 (F): N 125.723 125.723 121.647 4.076 RESID 94 (F): HA 5.369 5.369 4.932 0.437 RESID 94 (F): CA 53.724 53.724 55.800 -2.076 RESID 94 (F): CB 39.300 39.300 39.032 0.268 RESID 94 (F): H 9.053 9.053 8.818 0.235 RESID 95 (P): HA 4.339 4.339 4.340 -0.001 RESID 95 (P): CA 65.861 65.861 64.921 0.940 RESID 95 (P): CB 30.636 30.636 31.883 -1.247 RESID 96 (N): N 121.150 121.150 112.257 8.893 RESID 96 (N): HA 4.537 4.537 4.761 -0.224 RESID 96 (N): C 173.100 173.100 173.832 -0.732 RESID 96 (N): CA 54.211 54.211 52.592 1.619 RESID 96 (N): CB 39.730 39.730 39.073 0.657 RESID 96 (N): H 7.779 7.779 8.469 -0.690 RESID 97 (Y): N 118.785 118.785 120.984 -2.199 RESID 97 (Y): HA 5.081 5.081 5.595 -0.514 RESID 97 (Y): C 173.100 173.100 173.527 -0.427 RESID 97 (Y): CA 59.513 59.513 57.376 2.138 RESID 97 (Y): CB 43.200 43.200 41.020 2.180 RESID 97 (Y): H 7.914 7.914 7.765 0.149 RESID 98 (H): N 129.852 129.852 123.449 6.403 RESID 98 (H): HA 5.271 5.271 5.222 0.049 RESID 98 (H): C 171.800 171.800 172.532 -0.732 RESID 98 (H): CA 54.033 54.033 54.352 -0.319 RESID 98 (H): CB 32.630 32.630 34.041 -1.411 RESID 98 (H): H 7.844 7.844 8.751 -0.907 RESID 99 (Q): N 128.968 128.968 121.212 7.756 RESID 99 (Q): HA 5.387 5.387 5.021 0.366 RESID 99 (Q): C 174.800 174.800 173.680 1.120 RESID 99 (Q): CA 54.544 54.544 54.995 -0.451 RESID 99 (Q): CB 32.463 32.463 33.520 -1.057 RESID 99 (Q): H 7.985 7.985 7.401 0.584 RESID 100 (T): N 117.419 117.419 118.988 -1.569 RESID 100 (T): HA 5.580 5.580 4.785 0.795 RESID 100 (T): C 174.200 174.200 172.586 1.614 RESID 100 (T): CA 59.808 59.808 61.997 -2.189 RESID 100 (T): CB 71.927 71.927 71.167 0.760 RESID 100 (T): H 8.740 8.740 8.851 -0.111 RESID 101 (S): N 119.338 119.338 122.146 -2.808 RESID 101 (S): HA 5.451 5.451 4.814 0.637 RESID 101 (S): C 172.600 172.600 172.202 0.398 RESID 101 (S): CA 57.920 57.920 58.261 -0.341 RESID 101 (S): CB 66.137 66.137 63.997 2.140 RESID 101 (S): H 8.624 8.624 8.801 -0.177 RESID 102 (E): N 127.385 127.385 123.836 3.549 RESID 102 (E): HA 4.970 4.970 5.348 -0.378 RESID 102 (E): C 172.700 172.700 174.493 -1.793 RESID 102 (E): CA 55.405 55.405 54.419 0.987 RESID 102 (E): CB 34.797 34.797 33.634 1.163 RESID 102 (E): H 9.138 9.138 8.010 1.128 RESID 103 (I): N 127.226 127.226 120.559 6.667 RESID 103 (I): HA 4.974 4.974 4.772 0.202 RESID 103 (I): C 176.400 176.400 175.905 0.495 RESID 103 (I): CA 57.479 57.479 59.350 -1.871 RESID 103 (I): CB 35.168 35.168 38.399 -3.231 RESID 103 (I): H 8.398 8.398 8.694 -0.296 RESID 104 (V): N 132.916 132.916 126.269 6.647 RESID 104 (V): HA 4.201 4.201 4.300 -0.099 RESID 104 (V): C 177.200 177.200 175.786 1.414 RESID 104 (V): CA 61.414 61.414 61.547 -0.133 RESID 104 (V): CB 33.442 33.442 33.575 -0.133 RESID 104 (V): H 9.104 9.104 8.903 0.201 RESID 105 (G): N 122.576 122.576 117.972 4.604 RESID 105 (G): C 174.200 174.200 174.693 -0.493 RESID 105 (G): CA 47.818 47.818 46.301 1.517 RESID 105 (G): H 9.235 9.235 8.889 0.346 RESID 106 (D): N 124.955 124.955 125.653 -0.698 RESID 106 (D): HA 4.606 4.606 4.841 -0.235 RESID 106 (D): C 174.000 174.000 175.889 -1.889 RESID 106 (D): CA 54.706 54.706 54.348 0.358 RESID 106 (D): CB 41.696 41.696 41.168 0.528 RESID 106 (D): H 8.664 8.664 8.674 -0.010 RESID 107 (K): N 119.046 119.046 119.248 -0.202 RESID 107 (K): HA 5.042 5.042 4.877 0.165 RESID 107 (K): C 174.200 174.200 175.516 -1.316 RESID 107 (K): CA 54.812 54.812 55.333 -0.520 RESID 107 (K): CB 35.448 35.448 35.150 0.298 RESID 107 (K): H 7.757 7.757 7.665 0.092 RESID 108 (L): N 125.560 125.560 121.782 3.778 RESID 108 (L): HA 4.617 4.617 4.793 -0.176 RESID 108 (L): C 175.100 175.100 175.226 -0.126 RESID 108 (L): CA 54.612 54.612 54.246 0.366 RESID 108 (L): CB 42.900 42.900 43.009 -0.109 RESID 108 (L): H 8.504 8.504 8.504 0.000 RESID 109 (V): N 134.150 134.150 123.220 10.930 RESID 109 (V): HA 4.699 4.699 4.939 -0.240 RESID 109 (V): C 175.800 175.800 175.396 0.404 RESID 109 (V): CA 62.412 62.412 60.306 2.106 RESID 109 (V): CB 34.000 34.000 32.527 1.473 RESID 109 (V): H 9.661 9.661 9.007 0.654 RESID 110 (E): N 132.115 132.115 129.339 2.776 RESID 110 (E): HA 5.563 5.563 5.176 0.387 RESID 110 (E): C 175.000 175.000 174.511 0.489 RESID 110 (E): CA 54.517 54.517 54.810 -0.293 RESID 110 (E): CB 34.417 34.417 32.743 1.674 RESID 110 (E): H 9.243 9.243 8.191 1.052 RESID 111 (V): N 128.353 128.353 123.448 4.905 RESID 111 (V): HA 4.678 4.678 4.822 -0.144 RESID 111 (V): C 175.500 175.500 173.277 2.223 RESID 111 (V): CA 62.180 62.180 61.218 0.962 RESID 111 (V): CB 34.272 34.272 36.244 -1.972 RESID 111 (V): H 8.723 8.723 8.589 0.134 RESID 112 (S): N 128.718 128.718 121.767 6.951 RESID 112 (S): HA 5.382 5.382 5.250 0.132 RESID 112 (S): C 172.500 172.500 172.908 -0.408 RESID 112 (S): CA 58.381 58.381 57.881 0.500 RESID 112 (S): CB 66.624 66.624 65.686 0.938 RESID 112 (S): H 9.137 9.137 9.280 -0.143 RESID 113 (T): N 122.067 122.067 121.995 0.072 RESID 113 (T): HA 5.643 5.643 5.844 -0.201 RESID 113 (T): C 174.300 174.300 173.163 1.137 RESID 113 (T): CA 61.834 61.834 62.022 -0.188 RESID 113 (T): CB 72.460 72.460 71.442 1.018 RESID 113 (T): H 9.179 9.179 9.281 -0.102 RESID 114 (I): N 130.719 130.719 124.269 6.450 RESID 114 (I): HA 4.560 4.560 4.920 -0.360 RESID 114 (I): C 176.400 176.400 176.875 -0.475 RESID 114 (I): CA 60.737 60.737 59.743 0.994 RESID 114 (I): CB 42.081 42.081 39.716 2.365 RESID 114 (I): H 8.711 8.711 9.421 -0.710 RESID 115 (G): N 118.119 118.119 118.305 -0.186 RESID 115 (G): C 175.300 175.300 175.237 0.063 RESID 115 (G): CA 47.792 47.792 46.290 1.502 RESID 115 (G): H 8.419 8.419 9.311 -0.892 RESID 116 (G): N 112.124 112.124 105.751 6.373 RESID 116 (G): C 175.200 175.200 174.074 1.126 RESID 116 (G): CA 45.360 45.360 45.017 0.343 RESID 116 (G): H 8.532 8.532 8.336 0.196 RESID 117 (V): N 127.447 127.447 122.457 4.990 RESID 117 (V): HA 4.217 4.217 4.513 -0.296 RESID 117 (V): C 173.900 173.900 174.684 -0.784 RESID 117 (V): CA 63.006 63.006 60.629 2.377 RESID 117 (V): CB 33.387 33.387 33.910 -0.523 RESID 117 (V): H 8.396 8.396 8.043 0.353 RESID 118 (T): N 126.688 126.688 124.175 2.513 RESID 118 (T): HA 5.305 5.305 5.551 -0.246 RESID 118 (T): C 173.100 173.100 173.308 -0.208 RESID 118 (T): CA 61.985 61.985 60.712 1.273 RESID 118 (T): CB 70.845 70.845 71.266 -0.422 RESID 118 (T): H 8.712 8.712 8.252 0.460 RESID 119 (Y): N 135.210 135.210 125.369 9.841 RESID 119 (Y): HA 4.983 4.983 4.893 0.090 RESID 119 (Y): C 172.900 172.900 173.458 -0.558 RESID 119 (Y): CA 55.429 55.429 54.736 0.693 RESID 119 (Y): CB 42.139 42.139 41.825 0.314 RESID 119 (Y): H 9.615 9.615 8.605 1.010 RESID 120 (E): N 127.423 127.423 125.055 2.368 RESID 120 (E): HA 5.040 5.040 5.112 -0.072 RESID 120 (E): C 173.100 173.100 174.368 -1.268 RESID 120 (E): CA 53.327 53.327 54.997 -1.670 RESID 120 (E): CB 34.090 34.090 33.521 0.569 RESID 120 (E): H 6.860 6.860 8.597 -1.737 RESID 121 (R): N 125.228 125.228 123.495 1.733 RESID 121 (R): HA 4.712 4.712 4.680 0.032 RESID 121 (R): C 174.200 174.200 174.337 -0.137 RESID 121 (R): CA 55.184 55.184 54.207 0.977 RESID 121 (R): CB 36.024 36.024 34.726 1.298 RESID 121 (R): H 8.895 8.895 8.797 0.098 RESID 122 (V): N 130.918 130.918 119.260 11.658 RESID 122 (V): HA 4.935 4.935 5.410 -0.475 RESID 122 (V): C 176.400 176.400 175.050 1.350 RESID 122 (V): CA 61.539 61.539 59.493 2.046 RESID 122 (V): CB 33.882 33.882 35.590 -1.708 RESID 122 (V): H 8.855 8.855 8.042 0.813 RESID 123 (S): N 126.358 126.358 116.026 10.332 RESID 123 (S): HA 5.330 5.330 4.736 0.594 RESID 123 (S): C 172.500 172.500 172.194 0.306 RESID 123 (S): CA 57.592 57.592 57.721 -0.129 RESID 123 (S): CB 65.772 65.772 64.486 1.286 RESID 123 (S): H 9.642 9.642 8.359 1.283 RESID 124 (K): N 128.123 128.123 124.128 3.995 RESID 124 (K): HA 4.718 4.718 4.890 -0.172 RESID 124 (K): C 175.200 175.200 175.951 -0.751 RESID 124 (K): CA 55.016 55.016 54.734 0.282 RESID 124 (K): CB 33.952 33.952 35.784 -1.832 RESID 124 (K): H 8.846 8.846 7.978 0.868 RESID 125 (R): N 127.454 127.454 123.661 3.793 RESID 125 (R): HA 4.122 4.122 4.579 -0.457 RESID 125 (R): C 176.500 176.500 176.137 0.363 RESID 125 (R): CA 58.097 58.097 56.742 1.355 RESID 125 (R): CB 31.178 31.178 31.541 -0.363 RESID 125 (R): H 9.107 9.107 8.474 0.633 RESID 126 (L): N 131.025 131.025 118.068 12.957 RESID 126 (L): HA 4.393 4.393 4.649 -0.256 RESID 126 (L): C 176.300 176.300 175.619 0.681 RESID 126 (L): CA 54.829 54.829 54.206 0.623 RESID 126 (L): CB 43.716 43.716 41.367 2.349 RESID 126 (L): H 9.229 9.229 8.232 0.997 N HA C CA CB H RESID 3 (T): -4.450 -0.315 -0.321 -0.422 0.863 -0.550 RESID 4 (G): 4.733 ----- -2.170 1.018 ----- 0.765 RESID 5 (K): 1.314 0.306 -0.592 -0.919 3.165 -0.129 RESID 6 (F): 2.206 0.393 -0.760 -0.676 -0.361 0.558 RESID 7 (E): 4.178 0.341 0.346 0.378 2.548 0.852 RESID 8 (M): 2.421 0.170 -1.608 2.252 2.011 -0.228 RESID 9 (E): 1.949 0.116 1.396 0.038 1.981 2.209 RESID 10 (S): -2.390 0.385 -1.655 -1.263 1.667 0.045 RESID 11 (E): -5.770 0.704 -0.797 -1.230 0.325 -0.122 RESID 12 (K): -3.505 -0.086 -1.526 0.209 3.173 -0.820 RESID 13 (N): -2.199 0.444 -0.347 0.171 -1.060 -0.413 RESID 14 (Y): 5.095 0.736 -0.583 3.480 2.876 0.211 RESID 15 (D): 0.760 -0.275 -0.423 1.768 1.636 0.543 RESID 16 (E): -0.474 -0.187 0.120 0.511 0.582 1.276 RESID 17 (F): -1.010 -0.183 -1.057 0.411 2.161 0.028 RESID 18 (M): 0.293 -0.320 0.305 -0.486 0.027 0.435 RESID 19 (K): -2.946 -0.313 0.405 0.268 0.219 -0.350 RESID 20 (L): 3.565 0.116 -0.922 -0.248 0.211 -1.131 RESID 21 (L): 6.422 -0.163 -1.394 -0.346 0.615 -0.039 RESID 22 (G): 1.409 ----- 0.243 1.026 ----- -0.180 RESID 23 (I): 1.374 -0.428 -0.644 -1.202 -2.260 -0.953 RESID 24 (S): 1.184 0.028 0.849 -2.349 0.445 -0.304 RESID 25 (S): 10.119 -0.652 2.318 3.713 -1.607 0.862 RESID 26 (D): -1.520 -0.142 1.342 0.432 -0.516 0.180 RESID 27 (V): 8.553 -0.267 -0.325 2.553 -1.122 -0.476 RESID 28 (I): 3.733 -0.349 2.160 0.899 0.493 0.536 RESID 29 (E): -0.615 0.363 0.378 -0.522 0.270 -0.438 RESID 30 (K): 5.460 -0.095 0.517 1.958 1.455 0.168 RESID 31 (A): -0.562 0.360 -0.514 -1.975 0.533 0.134 RESID 32 (R): 8.759 -0.130 -0.911 0.906 0.705 -0.756 RESID 33 (N): 1.651 -0.101 -2.790 -0.591 -0.142 1.784 RESID 34 (F): 8.092 -0.471 1.085 3.350 1.663 1.522 RESID 35 (K): 15.834 0.231 -2.153 -2.440 -0.916 0.522 RESID 36 (I): 11.239 -0.477 0.735 3.618 -0.681 -0.130 RESID 37 (V): 9.613 0.856 0.323 0.186 1.161 -0.842 RESID 38 (T): 8.348 0.217 -0.394 -0.048 -0.210 0.584 RESID 39 (E): 5.515 0.079 -1.040 -0.865 1.585 0.023 RESID 40 (V): 5.438 0.153 0.921 -0.210 0.587 0.562 RESID 41 (Q): 5.987 -0.173 -0.495 0.456 -0.754 0.603 RESID 42 (Q): 6.061 -0.475 -0.318 -0.945 -3.184 0.181 RESID 43 (D): 11.531 -0.043 -1.228 -0.964 -0.781 0.681 RESID 44 (G): 1.871 ----- -0.691 1.068 ----- 0.391 RESID 45 (Q): 2.307 0.129 -1.273 -1.114 0.237 0.432 RESID 46 (D): 2.638 0.492 -0.260 -1.789 -0.682 0.407 RESID 47 (F): 2.613 0.215 3.154 0.206 0.345 0.906 RESID 48 (T): -0.539 -0.430 0.528 1.575 -1.717 0.511 RESID 49 (W): 5.702 -0.269 2.058 4.782 2.355 0.962 RESID 50 (S): 9.574 1.023 -0.894 -0.217 0.614 0.314 RESID 51 (Q): -0.002 0.270 1.095 1.544 -3.877 -0.087 RESID 52 (H): -2.312 0.287 0.594 0.439 -3.121 0.210 RESID 53 (Y): -3.032 0.810 -2.973 -1.472 3.136 -0.239 RESID 54 (S): -1.528 -1.811 -1.580 1.017 0.196 -0.392 RESID 55 (G): 4.152 ----- 0.601 1.742 ----- 0.208 RESID 56 (G): 1.286 ----- 1.058 1.699 ----- 0.431 RESID 57 (H): 0.206 -0.224 1.700 0.734 -2.798 -1.338 RESID 58 (T): 2.418 0.445 0.235 1.547 1.193 1.001 RESID 59 (M): 9.256 0.075 0.084 1.109 0.349 -0.083 RESID 60 (T): 9.375 -0.054 -1.423 2.279 0.539 0.493 RESID 61 (N): 3.024 0.038 -1.150 -0.167 4.472 -0.538 RESID 62 (K): -0.953 0.066 -0.882 0.165 1.784 0.956 RESID 63 (F): -3.446 -0.036 -0.379 0.461 0.204 0.011 RESID 64 (T): 5.757 1.012 2.018 -0.282 1.662 -0.309 RESID 65 (V): 4.319 0.259 -0.079 0.618 -0.434 0.600 RESID 66 (G): -1.283 ----- -0.050 0.157 ----- 0.172 RESID 67 (K): 3.560 0.061 0.105 -0.113 0.869 0.325 RESID 68 (E): 9.010 -0.840 -0.768 3.307 -1.669 0.156 RESID 69 (S): 10.174 0.798 -2.962 -2.875 5.324 0.118 RESID 70 (N): 4.480 0.031 -0.973 0.852 -0.415 0.930 RESID 71 (I): 5.741 0.011 -1.351 -3.031 -0.151 1.572 RESID 72 (Q): -0.643 0.657 0.590 -0.754 1.903 0.439 RESID 73 (T): 2.310 -0.043 2.370 1.313 -0.630 0.168 RESID 74 (M): 4.427 -0.339 0.363 2.102 0.638 0.050 RESID 75 (G): 4.289 ----- -0.582 0.574 ----- 0.466 RESID 76 (G): 1.900 ----- -0.101 0.789 ----- 0.357 RESID 77 (K): 3.297 0.292 0.463 -0.446 -0.416 -0.214 RESID 78 (T): 2.939 0.649 -0.041 0.695 0.452 0.370 RESID 79 (F): 1.812 -0.185 -1.875 1.033 -0.999 0.213 RESID 80 (K): -0.398 0.357 1.198 -0.449 3.076 -0.362 RESID 81 (A): 0.530 0.537 1.006 0.233 3.255 0.990 RESID 82 (T): 4.468 -0.408 -1.488 0.407 -0.489 0.603 RESID 83 (V): 5.391 -0.534 0.050 -0.276 0.650 1.409 RESID 84 (Q): 1.638 0.164 -0.586 0.071 -0.645 -0.406 RESID 85 (M): 0.710 0.542 -1.032 -0.880 1.693 0.104 RESID 86 (E): 5.706 0.020 -0.085 -1.059 0.683 0.653 RESID 87 (G): 5.792 ----- 0.393 1.876 ----- 0.365 RESID 88 (G): 4.795 ----- 0.927 0.225 ----- 0.862 RESID 89 (K): 1.119 -0.154 1.292 -0.232 -0.905 0.029 RESID 90 (L): -1.481 -0.557 1.099 0.579 -0.645 0.362 RESID 91 (V): 2.085 -0.190 1.479 1.565 0.344 0.154 RESID 92 (V): 5.956 -0.156 -0.770 0.396 0.100 0.957 RESID 93 (N): 8.698 0.070 -1.153 0.538 1.963 0.216 RESID 94 (F): 4.076 0.437 ----- -2.076 0.268 0.235 RESID 95 (P): ----- -0.001 ----- 0.940 -1.247 ----- RESID 96 (N): 8.893 -0.224 -0.732 1.619 0.657 -0.690 RESID 97 (Y): -2.199 -0.514 -0.427 2.138 2.180 0.149 RESID 98 (H): 6.403 0.049 -0.732 -0.319 -1.411 -0.907 RESID 99 (Q): 7.756 0.366 1.120 -0.451 -1.057 0.584 RESID 100 (T): -1.569 0.795 1.614 -2.189 0.760 -0.111 RESID 101 (S): -2.808 0.637 0.398 -0.341 2.140 -0.177 RESID 102 (E): 3.549 -0.378 -1.793 0.987 1.163 1.128 RESID 103 (I): 6.667 0.202 0.495 -1.871 -3.231 -0.296 RESID 104 (V): 6.647 -0.099 1.414 -0.133 -0.133 0.201 RESID 105 (G): 4.604 ----- -0.493 1.517 ----- 0.346 RESID 106 (D): -0.698 -0.235 -1.889 0.358 0.528 -0.010 RESID 107 (K): -0.202 0.165 -1.316 -0.520 0.298 0.092 RESID 108 (L): 3.778 -0.176 -0.126 0.366 -0.109 0.000 RESID 109 (V): 10.930 -0.240 0.404 2.106 1.473 0.654 RESID 110 (E): 2.776 0.387 0.489 -0.293 1.674 1.052 RESID 111 (V): 4.905 -0.144 2.223 0.962 -1.972 0.134 RESID 112 (S): 6.951 0.132 -0.408 0.500 0.938 -0.143 RESID 113 (T): 0.072 -0.201 1.137 -0.188 1.018 -0.102 RESID 114 (I): 6.450 -0.360 -0.475 0.994 2.365 -0.710 RESID 115 (G): -0.186 ----- 0.063 1.502 ----- -0.892 RESID 116 (G): 6.373 ----- 1.126 0.343 ----- 0.196 RESID 117 (V): 4.990 -0.296 -0.784 2.377 -0.523 0.353 RESID 118 (T): 2.513 -0.246 -0.208 1.273 -0.422 0.460 RESID 119 (Y): 9.841 0.090 -0.558 0.693 0.314 1.010 RESID 120 (E): 2.368 -0.072 -1.268 -1.670 0.569 -1.737 RESID 121 (R): 1.733 0.032 -0.137 0.977 1.298 0.098 RESID 122 (V): 11.658 -0.475 1.350 2.046 -1.708 0.813 RESID 123 (S): 10.332 0.594 0.306 -0.129 1.286 1.283 RESID 124 (K): 3.995 -0.172 -0.751 0.282 -1.832 0.868 RESID 125 (R): 3.793 -0.457 0.363 1.355 -0.363 0.633 RESID 126 (L): 12.957 -0.256 0.681 0.623 2.349 0.997 DATA CS_STAT_INFO N RMS: 5.416 ppm Count: 124 Average Difference: -3.528 +/- 4.125 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 138 Average Difference: -0.052 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 123 Average Difference: 0.104 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 125 Average Difference: -0.412 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 112 Average Difference: -0.412 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 124 Average Difference: -0.227 +/- 0.635 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 119.693 1.411 RESID 2 (F): HA 4.290 4.290 4.552 -0.262 RESID 2 (F): C 173.700 173.700 176.101 -2.401 RESID 2 (F): CA 60.231 60.231 57.885 2.346 RESID 2 (F): CB 41.500 41.500 39.845 1.655 RESID 2 (F): H 9.313 9.313 8.810 0.503 RESID 3 (T): N 112.612 112.612 116.210 -3.598 RESID 3 (T): HA 3.978 3.978 4.203 -0.225 RESID 3 (T): C 175.000 175.000 175.174 -0.174 RESID 3 (T): CA 63.715 63.715 64.553 -0.838 RESID 3 (T): CB 70.053 70.053 68.761 1.292 RESID 3 (T): H 7.116 7.116 7.769 -0.653 RESID 4 (G): N 118.625 118.625 113.221 5.404 RESID 4 (G): C 169.800 169.800 171.840 -2.040 RESID 4 (G): CA 45.460 45.460 44.660 0.800 RESID 4 (G): H 8.988 8.988 8.184 0.804 RESID 5 (K): N 122.048 122.048 121.166 0.882 RESID 5 (K): HA 5.150 5.150 5.482 -0.332 RESID 5 (K): C 174.400 174.400 175.188 -0.788 RESID 5 (K): CA 55.042 55.042 54.791 0.251 RESID 5 (K): CB 35.700 35.700 33.415 2.285 RESID 5 (K): H 7.791 7.791 8.051 -0.260 RESID 6 (F): N 125.358 125.358 123.126 2.232 RESID 6 (F): HA 5.521 5.521 5.254 0.267 RESID 6 (F): C 173.900 173.900 174.720 -0.820 RESID 6 (F): CA 55.674 55.674 55.668 0.006 RESID 6 (F): CB 43.260 43.260 43.739 -0.479 RESID 6 (F): H 9.638 9.638 9.297 0.341 RESID 7 (E): N 126.103 126.103 120.788 5.315 RESID 7 (E): HA 5.150 5.150 4.738 0.412 RESID 7 (E): C 175.300 175.300 174.453 0.847 RESID 7 (E): CA 54.803 54.803 56.101 -1.298 RESID 7 (E): CB 35.300 35.300 33.429 1.871 RESID 7 (E): H 9.441 9.441 8.915 0.526 RESID 8 (M): N 131.059 131.059 127.931 3.128 RESID 8 (M): HA 4.380 4.380 4.660 -0.280 RESID 8 (M): C 173.700 173.700 174.781 -1.081 RESID 8 (M): CA 59.854 59.854 55.860 3.994 RESID 8 (M): CB 35.324 35.324 34.106 1.218 RESID 8 (M): H 8.162 8.162 8.499 -0.338 RESID 9 (E): N 129.267 129.267 125.831 3.436 RESID 9 (E): HA 4.641 4.641 4.617 0.024 RESID 9 (E): C 175.500 175.500 174.683 0.817 RESID 9 (E): CA 56.800 56.800 55.788 1.012 RESID 9 (E): CB 33.660 33.660 31.421 2.239 RESID 9 (E): H 10.218 10.218 8.907 1.311 RESID 10 (S): N 116.706 116.706 114.624 2.082 RESID 10 (S): HA 4.811 4.811 4.669 0.142 RESID 10 (S): C 171.100 171.100 173.071 -1.971 RESID 10 (S): CA 57.702 57.702 57.719 -0.017 RESID 10 (S): CB 65.777 65.777 65.737 0.040 RESID 10 (S): H 8.473 8.473 8.010 0.463 RESID 11 (E): N 118.423 118.423 122.797 -4.374 RESID 11 (E): HA 5.392 5.392 4.670 0.722 RESID 11 (E): C 174.800 174.800 175.466 -0.666 RESID 11 (E): CA 54.711 54.711 54.505 0.206 RESID 11 (E): CB 31.779 31.779 32.627 -0.848 RESID 11 (E): H 8.423 8.423 8.324 0.099 RESID 12 (K): N 121.837 121.837 122.665 -0.828 RESID 12 (K): HA 4.617 4.617 4.499 0.118 RESID 12 (K): C 174.400 174.400 175.297 -0.897 RESID 12 (K): CA 56.185 56.185 56.636 -0.451 RESID 12 (K): CB 37.424 37.424 33.590 3.834 RESID 12 (K): H 8.247 8.247 8.314 -0.067 RESID 13 (N): N 119.574 119.574 122.784 -3.210 RESID 13 (N): HA 4.691 4.691 4.350 0.341 RESID 13 (N): C 174.900 174.900 176.036 -1.136 RESID 13 (N): CA 54.180 54.180 54.542 -0.362 RESID 13 (N): CB 36.800 36.800 37.961 -1.161 RESID 13 (N): H 8.813 8.813 8.854 -0.041 RESID 14 (Y): N 120.449 120.449 116.466 3.983 RESID 14 (Y): HA 4.270 4.270 4.546 -0.276 RESID 14 (Y): C 175.900 175.900 176.967 -1.067 RESID 14 (Y): CA 63.201 63.201 60.534 2.667 RESID 14 (Y): CB 40.046 40.046 37.352 2.694 RESID 14 (Y): H 8.519 8.519 8.479 0.040 RESID 15 (D): N 119.792 119.792 118.573 1.219 RESID 15 (D): HA 3.800 3.800 4.220 -0.420 RESID 15 (D): C 178.400 178.400 178.629 -0.229 RESID 15 (D): CA 59.536 59.536 58.063 1.473 RESID 15 (D): CB 41.300 41.300 39.722 1.578 RESID 15 (D): H 8.552 8.552 7.951 0.601 RESID 16 (E): N 119.131 119.131 120.151 -1.020 RESID 16 (E): HA 3.938 3.938 4.098 -0.160 RESID 16 (E): C 178.800 178.800 178.969 -0.169 RESID 16 (E): CA 59.153 59.153 58.651 0.502 RESID 16 (E): CB 30.009 30.009 29.174 0.835 RESID 16 (E): H 8.830 8.830 8.335 0.495 RESID 17 (F): N 120.758 120.758 121.860 -1.102 RESID 17 (F): HA 4.083 4.083 4.297 -0.214 RESID 17 (F): C 176.500 176.500 177.240 -0.740 RESID 17 (F): CA 62.140 62.140 61.995 0.145 RESID 17 (F): CB 41.595 41.595 39.604 1.991 RESID 17 (F): H 7.815 7.815 8.846 -1.031 RESID 18 (M): N 117.491 117.491 118.338 -0.847 RESID 18 (M): HA 3.966 3.966 4.217 -0.251 RESID 18 (M): C 178.500 178.500 178.655 -0.155 RESID 18 (M): CA 56.848 56.848 56.578 0.270 RESID 18 (M): CB 31.757 31.757 31.290 0.467 RESID 18 (M): H 8.412 8.412 8.694 -0.282 RESID 19 (K): N 118.604 118.604 121.232 -2.628 RESID 19 (K): HA 3.940 3.940 4.347 -0.407 RESID 19 (K): C 180.300 180.300 179.543 0.757 RESID 19 (K): CA 59.579 59.579 59.235 0.344 RESID 19 (K): CB 32.527 32.527 32.535 -0.008 RESID 19 (K): H 7.085 7.085 7.945 -0.860 RESID 20 (L): N 124.606 124.606 118.790 5.816 RESID 20 (L): HA 3.978 3.978 3.973 0.005 RESID 20 (L): C 178.000 178.000 178.988 -0.988 RESID 20 (L): CA 57.330 57.330 57.389 -0.059 RESID 20 (L): CB 41.995 41.995 42.037 -0.042 RESID 20 (L): H 7.252 7.252 7.972 -0.720 RESID 21 (L): N 121.068 121.068 116.958 4.110 RESID 21 (L): HA 3.745 3.745 4.030 -0.285 RESID 21 (L): C 175.900 175.900 177.517 -1.617 RESID 21 (L): CA 55.370 55.370 55.503 -0.133 RESID 21 (L): CB 43.021 43.021 42.511 0.510 RESID 21 (L): H 7.720 7.720 7.901 -0.181 RESID 22 (G): N 106.136 106.136 105.773 0.363 RESID 22 (G): C 174.600 174.600 174.108 0.492 RESID 22 (G): CA 45.354 45.354 44.238 1.116 RESID 22 (G): H 7.390 7.390 7.603 -0.213 RESID 23 (I): N 123.300 123.300 120.971 2.329 RESID 23 (I): HA 3.875 3.875 4.303 -0.428 RESID 23 (I): C 175.400 175.400 175.859 -0.459 RESID 23 (I): CA 58.887 58.887 60.705 -1.818 RESID 23 (I): CB 35.736 35.736 37.750 -2.014 RESID 23 (I): H 7.332 7.332 8.282 -0.950 RESID 24 (S): N 125.085 125.085 123.973 1.112 RESID 24 (S): HA 4.266 4.266 4.295 -0.029 RESID 24 (S): C 175.700 175.700 175.041 0.659 RESID 24 (S): CA 59.034 59.034 61.028 -1.994 RESID 24 (S): CB 64.309 64.309 63.636 0.673 RESID 24 (S): H 8.557 8.557 9.132 -0.575 RESID 25 (S): N 121.150 121.150 111.513 9.637 RESID 25 (S): HA 3.957 3.957 4.582 -0.625 RESID 25 (S): C 176.200 176.200 173.924 2.276 RESID 25 (S): CA 62.438 62.438 58.367 4.072 RESID 25 (S): CB 62.732 62.732 64.258 -1.526 RESID 25 (S): H 8.981 8.981 8.152 0.829 RESID 26 (D): N 121.524 121.524 123.489 -1.965 RESID 26 (D): HA 4.362 4.362 4.544 -0.182 RESID 26 (D): C 178.500 178.500 177.854 0.646 RESID 26 (D): CA 56.867 56.867 57.091 -0.224 RESID 26 (D): CB 40.125 40.125 41.046 -0.921 RESID 26 (D): H 8.651 8.651 8.718 -0.067 RESID 27 (V): N 125.741 125.741 116.700 9.041 RESID 27 (V): HA 3.446 3.446 3.611 -0.165 RESID 27 (V): C 176.800 176.800 177.385 -0.585 RESID 27 (V): CA 66.436 66.436 64.980 1.456 RESID 27 (V): CB 31.103 31.103 31.895 -0.792 RESID 27 (V): H 7.336 7.336 7.983 -0.647 RESID 28 (I): N 123.631 123.631 120.550 3.081 RESID 28 (I): HA 3.445 3.445 3.832 -0.387 RESID 28 (I): C 179.600 179.600 177.593 2.007 RESID 28 (I): CA 65.934 65.934 64.139 1.795 RESID 28 (I): CB 37.981 37.981 37.009 0.972 RESID 28 (I): H 8.363 8.363 7.684 0.679 RESID 29 (E): N 118.657 118.657 118.908 -0.251 RESID 29 (E): HA 4.360 4.360 3.862 0.498 RESID 29 (E): C 178.900 178.900 178.130 0.770 RESID 29 (E): CA 58.567 58.567 59.219 -0.652 RESID 29 (E): CB 29.141 29.141 29.023 0.118 RESID 29 (E): H 7.528 7.528 8.827 -1.299 RESID 30 (K): N 123.425 123.425 119.078 4.347 RESID 30 (K): HA 4.092 4.092 3.692 0.400 RESID 30 (K): C 178.900 178.900 178.608 0.292 RESID 30 (K): CA 59.635 59.635 57.158 2.477 RESID 30 (K): CB 33.338 33.338 31.851 1.487 RESID 30 (K): H 7.829 7.829 7.527 0.302 RESID 31 (A): N 121.488 121.488 122.828 -1.340 RESID 31 (A): HA 4.332 4.332 3.927 0.405 RESID 31 (A): C 178.500 178.500 179.423 -0.923 RESID 31 (A): CA 52.830 52.830 55.342 -2.512 RESID 31 (A): CB 19.178 19.178 18.232 0.946 RESID 31 (A): H 8.515 8.515 8.569 -0.054 RESID 32 (R): N 124.006 124.006 116.416 7.590 RESID 32 (R): HA 3.586 3.586 3.854 -0.268 RESID 32 (R): C 177.200 177.200 178.107 -0.907 RESID 32 (R): CA 59.300 59.300 58.420 0.880 RESID 32 (R): CB 30.580 30.580 29.985 0.595 RESID 32 (R): H 7.233 7.233 7.883 -0.650 RESID 33 (N): N 120.925 120.925 118.397 2.528 RESID 33 (N): HA 4.362 4.362 4.570 -0.208 RESID 33 (N): C 173.900 173.900 176.664 -2.764 RESID 33 (N): CA 54.461 54.461 54.995 -0.534 RESID 33 (N): CB 38.220 38.220 38.515 -0.295 RESID 33 (N): H 9.102 9.102 7.455 1.647 RESID 34 (F): N 124.992 124.992 117.222 7.770 RESID 34 (F): HA 4.315 4.315 4.663 -0.348 RESID 34 (F): C 175.800 175.800 175.553 0.247 RESID 34 (F): CA 59.642 59.642 57.216 2.426 RESID 34 (F): CB 40.256 40.256 38.220 2.036 RESID 34 (F): H 7.956 7.956 7.254 0.702 RESID 35 (K): N 131.675 131.675 116.103 15.572 RESID 35 (K): HA 4.242 4.242 3.937 0.305 RESID 35 (K): C 172.900 172.900 175.122 -2.222 RESID 35 (K): CA 55.485 55.485 57.517 -2.032 RESID 35 (K): CB 31.131 31.131 32.378 -1.247 RESID 35 (K): H 7.962 7.962 7.721 0.241 RESID 36 (I): N 129.290 129.290 118.750 10.540 RESID 36 (I): HA 4.332 4.332 4.592 -0.260 RESID 36 (I): C 176.800 176.800 175.983 0.817 RESID 36 (I): CA 63.928 63.928 58.703 5.225 RESID 36 (I): CB 39.640 39.640 40.102 -0.462 RESID 36 (I): H 7.790 7.790 8.410 -0.620 RESID 37 (V): N 134.011 134.011 121.436 12.575 RESID 37 (V): HA 5.391 5.391 4.975 0.416 RESID 37 (V): C 175.300 175.300 174.887 0.413 RESID 37 (V): CA 60.902 60.902 59.740 1.162 RESID 37 (V): CB 34.272 34.272 34.167 0.105 RESID 37 (V): H 8.490 8.490 8.448 0.042 RESID 38 (T): N 129.769 129.769 120.675 9.094 RESID 38 (T): HA 5.124 5.124 4.979 0.145 RESID 38 (T): C 173.200 173.200 173.602 -0.402 RESID 38 (T): CA 62.291 62.291 61.421 0.870 RESID 38 (T): CB 70.294 70.294 71.276 -0.982 RESID 38 (T): H 9.522 9.522 8.944 0.578 RESID 39 (E): N 131.503 131.503 125.341 6.162 RESID 39 (E): HA 5.230 5.230 5.233 -0.003 RESID 39 (E): C 174.100 174.100 174.473 -0.373 RESID 39 (E): CA 54.816 54.816 55.443 -0.627 RESID 39 (E): CB 33.580 33.580 34.003 -0.423 RESID 39 (E): H 9.452 9.452 9.172 0.280 RESID 40 (V): N 129.937 129.937 122.559 7.378 RESID 40 (V): HA 4.870 4.870 5.028 -0.158 RESID 40 (V): C 175.900 175.900 174.648 1.252 RESID 40 (V): CA 60.664 60.664 60.126 0.538 RESID 40 (V): CB 35.063 35.063 34.616 0.447 RESID 40 (V): H 9.449 9.449 9.135 0.314 RESID 41 (Q): N 129.830 129.830 126.705 3.125 RESID 41 (Q): HA 4.532 4.532 4.767 -0.235 RESID 41 (Q): C 173.100 173.100 173.383 -0.283 RESID 41 (Q): CA 55.706 55.706 55.041 0.665 RESID 41 (Q): CB 31.400 31.400 32.221 -0.821 RESID 41 (Q): H 9.051 9.051 8.618 0.433 RESID 42 (Q): N 131.520 131.520 126.971 4.549 RESID 42 (Q): HA 4.313 4.313 4.778 -0.465 RESID 42 (Q): C 173.700 173.700 173.195 0.505 RESID 42 (Q): CA 53.975 53.975 55.176 -1.201 RESID 42 (Q): CB 30.050 30.050 32.476 -2.426 RESID 42 (Q): H 8.334 8.334 8.146 0.188 RESID 43 (D): N 131.600 131.600 124.854 6.746 RESID 43 (D): HA 4.771 4.771 4.834 -0.063 RESID 43 (D): C 175.700 175.700 176.135 -0.435 RESID 43 (D): CA 52.764 52.764 53.519 -0.755 RESID 43 (D): CB 41.940 41.940 43.077 -1.137 RESID 43 (D): H 8.860 8.860 8.439 0.421 RESID 44 (G): N 117.374 117.374 114.631 2.743 RESID 44 (G): C 174.100 174.100 174.434 -0.334 RESID 44 (G): CA 47.653 47.653 46.891 0.762 RESID 44 (G): H 8.845 8.845 8.682 0.163 RESID 45 (Q): N 128.230 128.230 124.477 3.753 RESID 45 (Q): HA 4.496 4.496 4.769 -0.273 RESID 45 (Q): C 174.400 174.400 175.337 -0.937 RESID 45 (Q): CA 55.735 55.735 55.941 -0.206 RESID 45 (Q): CB 29.921 29.921 30.040 -0.119 RESID 45 (Q): H 8.973 8.973 8.428 0.545 RESID 46 (D): N 122.800 122.800 121.460 1.340 RESID 46 (D): HA 5.132 5.132 5.157 -0.025 RESID 46 (D): C 174.800 174.800 174.635 0.165 RESID 46 (D): CA 54.400 54.400 53.998 0.402 RESID 46 (D): CB 41.648 41.648 41.841 -0.193 RESID 46 (D): H 8.025 8.025 7.964 0.061 RESID 47 (F): N 124.596 124.596 123.741 0.855 RESID 47 (F): HA 5.054 5.054 4.613 0.441 RESID 47 (F): C 176.500 176.500 174.422 2.078 RESID 47 (F): CA 57.222 57.222 56.602 0.620 RESID 47 (F): CB 43.761 43.761 41.720 2.041 RESID 47 (F): H 9.285 9.285 9.242 0.043 RESID 48 (T): N 120.954 120.954 121.114 -0.160 RESID 48 (T): HA 4.843 4.843 5.026 -0.183 RESID 48 (T): C 172.800 172.800 173.460 -0.660 RESID 48 (T): CA 63.213 63.213 61.959 1.254 RESID 48 (T): CB 69.966 69.966 69.872 0.094 RESID 48 (T): H 8.777 8.777 9.069 -0.292 RESID 49 (W): N 134.260 134.260 132.347 1.913 RESID 49 (W): HA 5.077 5.077 4.979 0.098 RESID 49 (W): C 175.900 175.900 173.882 2.018 RESID 49 (W): CA 57.930 57.930 55.309 2.621 RESID 49 (W): CB 32.726 32.726 30.490 2.236 RESID 49 (W): H 9.841 9.841 9.281 0.560 RESID 50 (S): N 130.865 130.865 123.312 7.553 RESID 50 (S): HA 6.292 6.292 5.520 0.772 RESID 50 (S): C 172.300 172.300 172.915 -0.615 RESID 50 (S): CA 57.437 57.437 57.190 0.247 RESID 50 (S): CB 65.922 65.922 66.744 -0.822 RESID 50 (S): H 9.602 9.602 9.371 0.231 RESID 51 (Q): N 124.467 124.467 119.391 5.076 RESID 51 (Q): HA 5.247 5.247 5.158 0.089 RESID 51 (Q): C 174.700 174.700 174.081 0.619 RESID 51 (Q): CA 57.100 57.100 54.724 2.376 RESID 51 (Q): CB 28.600 28.600 33.902 -5.302 RESID 51 (Q): H 9.078 9.078 8.959 0.119 RESID 52 (H): N 125.488 125.488 118.939 6.549 RESID 52 (H): HA 5.565 5.565 5.563 0.002 RESID 52 (H): C 174.300 174.300 175.377 -1.077 RESID 52 (H): CA 54.540 54.540 54.121 0.419 RESID 52 (H): CB 29.703 29.703 32.842 -3.139 RESID 52 (H): H 9.684 9.684 9.131 0.553 RESID 53 (Y): N 123.991 123.991 123.575 0.416 RESID 53 (Y): HA 5.322 5.322 4.675 0.647 RESID 53 (Y): C 174.200 174.200 176.725 -2.525 RESID 53 (Y): CA 55.560 55.560 56.906 -1.346 RESID 53 (Y): CB 40.468 40.468 37.016 3.452 RESID 53 (Y): H 8.636 8.636 8.575 0.061 RESID 54 (S): N 120.406 120.406 120.474 -0.068 RESID 54 (S): HA 2.571 2.571 4.218 -1.647 RESID 54 (S): C 173.700 173.700 174.504 -0.804 RESID 54 (S): CA 60.977 60.977 60.201 0.776 RESID 54 (S): CB 63.148 63.148 63.229 -0.081 RESID 54 (S): H 8.333 8.333 8.940 -0.607 RESID 55 (G): N 112.039 112.039 110.975 1.064 RESID 55 (G): C 175.200 175.200 174.338 0.862 RESID 55 (G): CA 45.907 45.907 44.634 1.273 RESID 55 (G): H 8.451 8.451 8.467 -0.016 RESID 56 (G): N 109.789 109.789 110.027 -0.238 RESID 56 (G): C 174.500 174.500 173.324 1.176 RESID 56 (G): CA 46.420 46.420 44.878 1.542 RESID 56 (G): H 8.021 8.021 7.952 0.069 RESID 57 (H): N 118.585 118.585 119.283 -0.698 RESID 57 (H): HA 4.485 4.485 4.750 -0.265 RESID 57 (H): C 173.700 173.700 172.924 0.776 RESID 57 (H): CA 56.141 56.141 55.471 0.669 RESID 57 (H): CB 29.904 29.904 32.845 -2.941 RESID 57 (H): H 6.274 6.274 7.998 -1.724 RESID 58 (T): N 120.326 120.326 119.074 1.252 RESID 58 (T): HA 5.489 5.489 5.276 0.213 RESID 58 (T): C 173.500 173.500 173.649 -0.149 RESID 58 (T): CA 61.950 61.950 60.821 1.129 RESID 58 (T): CB 72.461 72.461 70.634 1.827 RESID 58 (T): H 8.588 8.588 8.024 0.564 RESID 59 (M): N 129.782 129.782 122.540 7.242 RESID 59 (M): HA 5.008 5.008 4.930 0.078 RESID 59 (M): C 173.900 173.900 173.732 0.168 RESID 59 (M): CA 55.106 55.106 54.459 0.647 RESID 59 (M): CB 36.583 36.583 35.224 1.359 RESID 59 (M): H 9.136 9.136 9.049 0.087 RESID 60 (T): N 123.344 123.344 115.779 7.565 RESID 60 (T): HA 5.103 5.103 5.056 0.047 RESID 60 (T): C 172.600 172.600 174.054 -1.454 RESID 60 (T): CA 62.397 62.397 60.688 1.709 RESID 60 (T): CB 71.632 71.632 71.177 0.455 RESID 60 (T): H 8.751 8.751 8.244 0.507 RESID 61 (N): N 127.403 127.403 124.733 2.670 RESID 61 (N): HA 5.181 5.181 5.275 -0.094 RESID 61 (N): C 172.400 172.400 174.054 -1.654 RESID 61 (N): CA 53.013 53.013 52.416 0.597 RESID 61 (N): CB 45.679 45.679 39.916 5.763 RESID 61 (N): H 8.913 8.913 9.290 -0.377 RESID 62 (K): N 123.956 123.956 123.463 0.493 RESID 62 (K): HA 5.488 5.488 5.486 0.002 RESID 62 (K): C 174.800 174.800 175.587 -0.787 RESID 62 (K): CA 55.258 55.258 55.430 -0.172 RESID 62 (K): CB 36.290 36.290 35.089 1.202 RESID 62 (K): H 9.274 9.274 7.982 1.292 RESID 63 (F): N 117.353 117.353 121.429 -4.076 RESID 63 (F): HA 4.956 4.956 4.982 -0.026 RESID 63 (F): C 172.500 172.500 172.561 -0.061 RESID 63 (F): CA 56.417 56.417 56.460 -0.043 RESID 63 (F): CB 41.298 41.298 40.603 0.695 RESID 63 (F): H 8.315 8.315 9.002 -0.687 RESID 64 (T): N 120.981 120.981 116.272 4.709 RESID 64 (T): HA 5.497 5.497 4.926 0.571 RESID 64 (T): C 175.500 175.500 173.746 1.754 RESID 64 (T): CA 61.318 61.318 61.568 -0.250 RESID 64 (T): CB 72.186 72.186 70.221 1.965 RESID 64 (T): H 8.034 8.034 8.460 -0.426 RESID 65 (V): N 130.369 130.369 126.362 4.007 RESID 65 (V): HA 3.998 3.998 3.607 0.391 RESID 65 (V): C 176.800 176.800 176.958 -0.158 RESID 65 (V): CA 64.724 64.724 63.104 1.620 RESID 65 (V): CB 32.150 32.150 32.086 0.064 RESID 65 (V): H 9.239 9.239 8.603 0.636 RESID 66 (G): N 113.765 113.765 116.389 -2.624 RESID 66 (G): C 173.200 173.200 173.498 -0.298 RESID 66 (G): CA 45.457 45.457 45.379 0.078 RESID 66 (G): H 9.180 9.180 8.773 0.407 RESID 67 (K): N 122.870 122.870 120.266 2.604 RESID 67 (K): HA 4.714 4.714 4.658 0.056 RESID 67 (K): C 174.600 174.600 175.069 -0.469 RESID 67 (K): CA 54.445 54.445 54.790 -0.345 RESID 67 (K): CB 36.184 36.184 34.953 1.232 RESID 67 (K): H 7.909 7.909 7.595 0.314 RESID 68 (E): N 129.229 129.229 125.877 3.352 RESID 68 (E): HA 4.243 4.243 4.916 -0.673 RESID 68 (E): C 176.600 176.600 176.666 -0.066 RESID 68 (E): CA 58.298 58.298 55.654 2.644 RESID 68 (E): CB 30.363 30.363 30.962 -0.599 RESID 68 (E): H 8.809 8.809 8.644 0.165 RESID 69 (S): N 125.649 125.649 116.437 9.212 RESID 69 (S): HA 5.017 5.017 4.148 0.869 RESID 69 (S): C 171.300 171.300 174.119 -2.819 RESID 69 (S): CA 58.046 58.046 60.404 -2.358 RESID 69 (S): CB 67.030 67.030 61.635 5.395 RESID 69 (S): H 9.112 9.112 8.883 0.229 RESID 70 (N): N 124.967 124.967 119.542 5.425 RESID 70 (N): HA 4.917 4.917 4.925 -0.008 RESID 70 (N): C 173.400 173.400 174.501 -1.101 RESID 70 (N): CA 53.750 53.750 52.866 0.884 RESID 70 (N): CB 39.351 39.351 39.010 0.341 RESID 70 (N): H 8.750 8.750 8.479 0.271 RESID 71 (I): N 129.158 129.158 121.159 7.999 RESID 71 (I): HA 4.069 4.069 4.196 -0.127 RESID 71 (I): C 173.200 173.200 174.320 -1.120 RESID 71 (I): CA 57.377 57.377 60.214 -2.837 RESID 71 (I): CB 37.346 37.346 40.349 -3.003 RESID 71 (I): H 9.007 9.007 7.342 1.665 RESID 72 (Q): N 126.221 126.221 125.599 0.622 RESID 72 (Q): HA 5.565 5.565 4.820 0.745 RESID 72 (Q): C 176.400 176.400 175.508 0.892 RESID 72 (Q): CA 54.526 54.526 53.788 0.738 RESID 72 (Q): CB 32.467 32.467 32.167 0.300 RESID 72 (Q): H 8.980 8.980 8.375 0.605 RESID 73 (T): N 113.830 113.830 112.354 1.476 RESID 73 (T): HA 4.500 4.500 4.025 0.475 RESID 73 (T): C 176.900 176.900 175.171 1.729 RESID 73 (T): CA 60.560 60.560 59.987 0.573 RESID 73 (T): CB 69.884 69.884 70.116 -0.232 RESID 73 (T): H 8.747 8.747 8.086 0.660 RESID 74 (M): N 123.527 123.527 119.674 3.853 RESID 74 (M): HA 4.233 4.233 4.293 -0.060 RESID 74 (M): C 177.900 177.900 177.102 0.798 RESID 74 (M): CA 59.644 59.644 57.882 1.762 RESID 74 (M): CB 33.366 33.366 32.615 0.751 RESID 74 (M): H 8.913 8.913 8.509 0.404 RESID 75 (G): N 107.692 107.692 103.863 3.829 RESID 75 (G): C 174.800 174.800 175.286 -0.486 RESID 75 (G): CA 45.422 45.422 45.238 0.184 RESID 75 (G): H 8.155 8.155 7.953 0.202 RESID 76 (G): N 110.712 110.712 107.656 3.056 RESID 76 (G): C 174.400 174.400 173.829 0.571 RESID 76 (G): CA 45.613 45.613 44.566 1.047 RESID 76 (G): H 7.771 7.771 7.591 0.180 RESID 77 (K): N 124.365 124.365 121.732 2.633 RESID 77 (K): HA 4.480 4.480 4.354 0.126 RESID 77 (K): C 175.700 175.700 176.045 -0.345 RESID 77 (K): CA 56.146 56.146 55.219 0.927 RESID 77 (K): CB 33.100 33.100 33.024 0.076 RESID 77 (K): H 7.619 7.619 8.133 -0.514 RESID 78 (T): N 120.355 120.355 124.120 -3.765 RESID 78 (T): HA 5.583 5.583 4.510 1.073 RESID 78 (T): C 173.900 173.900 174.478 -0.578 RESID 78 (T): CA 61.306 61.306 63.376 -2.070 RESID 78 (T): CB 70.656 70.656 68.506 2.150 RESID 78 (T): H 8.490 8.490 8.420 0.070 RESID 79 (F): N 127.275 127.275 123.268 4.007 RESID 79 (F): HA 4.919 4.919 4.982 -0.063 RESID 79 (F): C 171.600 171.600 175.001 -3.401 RESID 79 (F): CA 55.569 55.569 54.293 1.276 RESID 79 (F): CB 39.897 39.897 40.655 -0.758 RESID 79 (F): H 9.338 9.338 8.919 0.419 RESID 80 (K): N 121.070 121.070 122.391 -1.321 RESID 80 (K): HA 4.932 4.932 4.373 0.559 RESID 80 (K): C 176.100 176.100 175.687 0.413 RESID 80 (K): CA 54.931 54.931 55.865 -0.934 RESID 80 (K): CB 34.559 34.559 30.390 4.169 RESID 80 (K): H 8.379 8.379 8.851 -0.472 RESID 81 (A): N 125.676 125.676 123.916 1.760 RESID 81 (A): HA 4.821 4.821 4.002 0.819 RESID 81 (A): C 176.200 176.200 176.794 -0.594 RESID 81 (A): CA 51.108 51.108 50.765 0.343 RESID 81 (A): CB 24.310 24.310 20.802 3.508 RESID 81 (A): H 8.874 8.874 7.819 1.055 RESID 82 (T): N 122.024 122.024 118.088 3.936 RESID 82 (T): HA 4.480 4.480 4.854 -0.374 RESID 82 (T): C 172.900 172.900 174.429 -1.529 RESID 82 (T): CA 61.874 61.874 61.946 -0.072 RESID 82 (T): CB 68.955 68.955 69.128 -0.173 RESID 82 (T): H 8.941 8.941 8.239 0.702 RESID 83 (V): N 133.618 133.618 128.269 5.349 RESID 83 (V): HA 3.740 3.740 4.210 -0.470 RESID 83 (V): C 175.200 175.200 175.267 -0.067 RESID 83 (V): CA 62.410 62.410 62.852 -0.442 RESID 83 (V): CB 32.277 32.277 31.549 0.729 RESID 83 (V): H 9.570 9.570 8.406 1.164 RESID 84 (Q): N 127.425 127.425 126.897 0.528 RESID 84 (Q): HA 4.921 4.921 4.734 0.187 RESID 84 (Q): C 174.400 174.400 174.303 0.097 RESID 84 (Q): CA 54.058 54.058 54.011 0.047 RESID 84 (Q): CB 31.331 31.331 31.926 -0.595 RESID 84 (Q): H 8.283 8.283 8.827 -0.544 RESID 85 (M): N 122.734 122.734 121.477 1.257 RESID 85 (M): HA 5.556 5.556 5.187 0.369 RESID 85 (M): C 175.500 175.500 175.086 0.414 RESID 85 (M): CA 54.611 54.611 54.664 -0.053 RESID 85 (M): CB 35.819 35.819 34.991 0.828 RESID 85 (M): H 8.776 8.776 8.580 0.196 RESID 86 (E): N 129.873 129.873 126.814 3.059 RESID 86 (E): HA 4.642 4.642 4.498 0.144 RESID 86 (E): C 177.000 177.000 177.575 -0.575 RESID 86 (E): CA 54.885 54.885 55.287 -0.402 RESID 86 (E): CB 31.464 31.464 28.624 2.840 RESID 86 (E): H 9.093 9.093 8.937 0.156 RESID 87 (G): N 120.820 120.820 116.044 4.776 RESID 87 (G): C 175.300 175.300 175.089 0.211 RESID 87 (G): CA 47.818 47.818 46.448 1.370 RESID 87 (G): H 9.251 9.251 8.373 0.878 RESID 88 (G): N 112.669 112.669 110.175 2.494 RESID 88 (G): C 172.900 172.900 172.868 0.032 RESID 88 (G): CA 45.475 45.475 44.986 0.489 RESID 88 (G): H 8.723 8.723 8.221 0.502 RESID 89 (K): N 122.617 122.617 122.581 0.036 RESID 89 (K): HA 5.050 5.050 5.304 -0.254 RESID 89 (K): C 175.900 175.900 175.259 0.641 RESID 89 (K): CA 55.100 55.100 55.003 0.097 RESID 89 (K): CB 34.705 34.705 34.422 0.283 RESID 89 (K): H 7.883 7.883 7.790 0.093 RESID 90 (L): N 125.886 125.886 126.979 -1.093 RESID 90 (L): HA 4.906 4.906 5.080 -0.174 RESID 90 (L): C 176.800 176.800 175.732 1.068 RESID 90 (L): CA 54.128 54.128 54.427 -0.299 RESID 90 (L): CB 42.990 42.990 43.122 -0.132 RESID 90 (L): H 9.062 9.062 8.656 0.406 RESID 91 (V): N 123.500 123.500 123.519 -0.019 RESID 91 (V): HA 4.798 4.798 4.964 -0.166 RESID 91 (V): C 175.000 175.000 173.604 1.396 RESID 91 (V): CA 61.176 61.176 59.681 1.495 RESID 91 (V): CB 35.762 35.762 36.216 -0.454 RESID 91 (V): H 8.791 8.791 8.756 0.035 RESID 92 (V): N 125.622 125.622 119.028 6.594 RESID 92 (V): HA 4.360 4.360 4.636 -0.276 RESID 92 (V): C 172.800 172.800 173.667 -0.867 RESID 92 (V): CA 59.785 59.785 59.194 0.591 RESID 92 (V): CB 35.409 35.409 35.055 0.354 RESID 92 (V): H 8.477 8.477 7.654 0.823 RESID 93 (N): N 124.962 124.962 117.088 7.874 RESID 93 (N): HA 5.363 5.363 5.544 -0.181 RESID 93 (N): C 173.000 173.000 173.874 -0.874 RESID 93 (N): CA 53.380 53.380 52.611 0.769 RESID 93 (N): CB 42.652 42.652 42.904 -0.252 RESID 93 (N): H 8.104 8.104 8.343 -0.239 RESID 94 (F): N 125.723 125.723 120.603 5.120 RESID 94 (F): HA 5.369 5.369 5.006 0.363 RESID 94 (F): CA 53.724 53.724 55.964 -2.240 RESID 94 (F): CB 39.300 39.300 40.320 -1.020 RESID 94 (F): H 9.053 9.053 9.059 -0.006 RESID 95 (P): HA 4.339 4.339 4.356 -0.017 RESID 95 (P): CA 65.861 65.861 64.938 0.923 RESID 95 (P): CB 30.636 30.636 32.004 -1.368 RESID 96 (N): N 121.150 121.150 111.721 9.429 RESID 96 (N): HA 4.537 4.537 4.767 -0.230 RESID 96 (N): C 173.100 173.100 173.289 -0.189 RESID 96 (N): CA 54.211 54.211 52.447 1.764 RESID 96 (N): CB 39.730 39.730 38.510 1.220 RESID 96 (N): H 7.779 7.779 8.448 -0.669 RESID 97 (Y): N 118.785 118.785 121.990 -3.205 RESID 97 (Y): HA 5.081 5.081 5.541 -0.460 RESID 97 (Y): C 173.100 173.100 173.470 -0.370 RESID 97 (Y): CA 59.513 59.513 57.699 1.814 RESID 97 (Y): CB 43.200 43.200 41.022 2.178 RESID 97 (Y): H 7.914 7.914 7.546 0.368 RESID 98 (H): N 129.852 129.852 125.478 4.374 RESID 98 (H): HA 5.271 5.271 5.127 0.144 RESID 98 (H): C 171.800 171.800 172.130 -0.330 RESID 98 (H): CA 54.033 54.033 54.797 -0.764 RESID 98 (H): CB 32.630 32.630 33.678 -1.048 RESID 98 (H): H 7.844 7.844 8.727 -0.883 RESID 99 (Q): N 128.968 128.968 119.517 9.451 RESID 99 (Q): HA 5.387 5.387 4.705 0.682 RESID 99 (Q): C 174.800 174.800 173.250 1.550 RESID 99 (Q): CA 54.544 54.544 54.436 0.108 RESID 99 (Q): CB 32.463 32.463 33.045 -0.582 RESID 99 (Q): H 7.985 7.985 7.504 0.481 RESID 100 (T): N 117.419 117.419 111.620 5.799 RESID 100 (T): HA 5.580 5.580 5.087 0.493 RESID 100 (T): C 174.200 174.200 173.556 0.644 RESID 100 (T): CA 59.808 59.808 61.131 -1.323 RESID 100 (T): CB 71.927 71.927 71.217 0.710 RESID 100 (T): H 8.740 8.740 8.388 0.352 RESID 101 (S): N 119.338 119.338 120.719 -1.381 RESID 101 (S): HA 5.451 5.451 5.311 0.140 RESID 101 (S): C 172.600 172.600 173.107 -0.507 RESID 101 (S): CA 57.920 57.920 57.779 0.141 RESID 101 (S): CB 66.137 66.137 66.185 -0.048 RESID 101 (S): H 8.624 8.624 8.638 -0.014 RESID 102 (E): N 127.385 127.385 122.463 4.922 RESID 102 (E): HA 4.970 4.970 5.330 -0.360 RESID 102 (E): C 172.700 172.700 174.593 -1.893 RESID 102 (E): CA 55.405 55.405 54.813 0.592 RESID 102 (E): CB 34.797 34.797 33.809 0.988 RESID 102 (E): H 9.138 9.138 9.360 -0.222 RESID 103 (I): N 127.226 127.226 121.421 5.805 RESID 103 (I): HA 4.974 4.974 4.357 0.617 RESID 103 (I): C 176.400 176.400 176.303 0.097 RESID 103 (I): CA 57.479 57.479 60.456 -2.977 RESID 103 (I): CB 35.168 35.168 37.674 -2.506 RESID 103 (I): H 8.398 8.398 8.515 -0.117 RESID 104 (V): N 132.916 132.916 127.074 5.842 RESID 104 (V): HA 4.201 4.201 4.256 -0.055 RESID 104 (V): C 177.200 177.200 176.337 0.863 RESID 104 (V): CA 61.414 61.414 61.238 0.176 RESID 104 (V): CB 33.442 33.442 32.428 1.014 RESID 104 (V): H 9.104 9.104 8.895 0.209 RESID 105 (G): N 122.576 122.576 117.990 4.586 RESID 105 (G): C 174.200 174.200 174.314 -0.114 RESID 105 (G): CA 47.818 47.818 46.903 0.915 RESID 105 (G): H 9.235 9.235 8.962 0.273 RESID 106 (D): N 124.955 124.955 126.072 -1.117 RESID 106 (D): HA 4.606 4.606 4.828 -0.222 RESID 106 (D): C 174.000 174.000 175.702 -1.702 RESID 106 (D): CA 54.706 54.706 54.933 -0.227 RESID 106 (D): CB 41.696 41.696 40.776 0.920 RESID 106 (D): H 8.664 8.664 8.642 0.022 RESID 107 (K): N 119.046 119.046 118.818 0.228 RESID 107 (K): HA 5.042 5.042 5.316 -0.274 RESID 107 (K): C 174.200 174.200 175.091 -0.891 RESID 107 (K): CA 54.812 54.812 54.896 -0.084 RESID 107 (K): CB 35.448 35.448 36.373 -0.925 RESID 107 (K): H 7.757 7.757 7.980 -0.223 RESID 108 (L): N 125.560 125.560 122.483 3.077 RESID 108 (L): HA 4.617 4.617 4.871 -0.254 RESID 108 (L): C 175.100 175.100 174.036 1.064 RESID 108 (L): CA 54.612 54.612 55.063 -0.451 RESID 108 (L): CB 42.900 42.900 45.084 -2.184 RESID 108 (L): H 8.504 8.504 8.734 -0.230 RESID 109 (V): N 134.150 134.150 127.564 6.586 RESID 109 (V): HA 4.699 4.699 4.892 -0.193 RESID 109 (V): C 175.800 175.800 174.455 1.345 RESID 109 (V): CA 62.412 62.412 60.611 1.801 RESID 109 (V): CB 34.000 34.000 33.149 0.851 RESID 109 (V): H 9.661 9.661 9.305 0.356 RESID 110 (E): N 132.115 132.115 128.948 3.167 RESID 110 (E): HA 5.563 5.563 4.737 0.826 RESID 110 (E): C 175.000 175.000 174.408 0.592 RESID 110 (E): CA 54.517 54.517 54.342 0.175 RESID 110 (E): CB 34.417 34.417 32.727 1.690 RESID 110 (E): H 9.243 9.243 9.127 0.116 RESID 111 (V): N 128.353 128.353 126.283 2.070 RESID 111 (V): HA 4.678 4.678 4.823 -0.145 RESID 111 (V): C 175.500 175.500 173.417 2.083 RESID 111 (V): CA 62.180 62.180 61.112 1.068 RESID 111 (V): CB 34.272 34.272 33.922 0.350 RESID 111 (V): H 8.723 8.723 7.985 0.738 RESID 112 (S): N 128.718 128.718 124.370 4.348 RESID 112 (S): HA 5.382 5.382 5.299 0.083 RESID 112 (S): C 172.500 172.500 173.185 -0.685 RESID 112 (S): CA 58.381 58.381 57.034 1.347 RESID 112 (S): CB 66.624 66.624 66.933 -0.309 RESID 112 (S): H 9.137 9.137 9.119 0.018 RESID 113 (T): N 122.067 122.067 118.096 3.971 RESID 113 (T): HA 5.643 5.643 5.245 0.398 RESID 113 (T): C 174.300 174.300 172.519 1.781 RESID 113 (T): CA 61.834 61.834 62.474 -0.640 RESID 113 (T): CB 72.460 72.460 71.350 1.110 RESID 113 (T): H 9.179 9.179 9.355 -0.176 RESID 114 (I): N 130.719 130.719 128.231 2.488 RESID 114 (I): HA 4.560 4.560 5.028 -0.468 RESID 114 (I): C 176.400 176.400 175.707 0.693 RESID 114 (I): CA 60.737 60.737 58.824 1.913 RESID 114 (I): CB 42.081 42.081 40.139 1.942 RESID 114 (I): H 8.711 8.711 9.373 -0.662 RESID 115 (G): N 118.119 118.119 119.339 -1.220 RESID 115 (G): C 175.300 175.300 175.040 0.260 RESID 115 (G): CA 47.792 47.792 46.051 1.740 RESID 115 (G): H 8.419 8.419 9.398 -0.979 RESID 116 (G): N 112.124 112.124 106.304 5.820 RESID 116 (G): C 175.200 175.200 174.459 0.741 RESID 116 (G): CA 45.360 45.360 45.049 0.311 RESID 116 (G): H 8.532 8.532 8.425 0.107 RESID 117 (V): N 127.447 127.447 122.415 5.032 RESID 117 (V): HA 4.217 4.217 4.424 -0.207 RESID 117 (V): C 173.900 173.900 174.760 -0.860 RESID 117 (V): CA 63.006 63.006 60.890 2.116 RESID 117 (V): CB 33.387 33.387 33.948 -0.561 RESID 117 (V): H 8.396 8.396 7.925 0.471 RESID 118 (T): N 126.688 126.688 124.654 2.034 RESID 118 (T): HA 5.305 5.305 5.145 0.160 RESID 118 (T): C 173.100 173.100 173.370 -0.270 RESID 118 (T): CA 61.985 61.985 61.750 0.235 RESID 118 (T): CB 70.845 70.845 70.114 0.731 RESID 118 (T): H 8.712 8.712 8.449 0.263 RESID 119 (Y): N 135.210 135.210 128.642 6.568 RESID 119 (Y): HA 4.983 4.983 4.815 0.168 RESID 119 (Y): C 172.900 172.900 173.825 -0.925 RESID 119 (Y): CA 55.429 55.429 56.512 -1.083 RESID 119 (Y): CB 42.139 42.139 41.587 0.552 RESID 119 (Y): H 9.615 9.615 9.065 0.550 RESID 120 (E): N 127.423 127.423 128.050 -0.627 RESID 120 (E): HA 5.040 5.040 5.011 0.029 RESID 120 (E): C 173.100 173.100 174.664 -1.564 RESID 120 (E): CA 53.327 53.327 55.575 -2.248 RESID 120 (E): CB 34.090 34.090 32.665 1.425 RESID 120 (E): H 6.860 6.860 7.956 -1.096 RESID 121 (R): N 125.228 125.228 123.393 1.835 RESID 121 (R): HA 4.712 4.712 4.632 0.080 RESID 121 (R): C 174.200 174.200 173.751 0.449 RESID 121 (R): CA 55.184 55.184 53.967 1.217 RESID 121 (R): CB 36.024 36.024 34.520 1.504 RESID 121 (R): H 8.895 8.895 8.834 0.061 RESID 122 (V): N 130.918 130.918 119.827 11.091 RESID 122 (V): HA 4.935 4.935 5.219 -0.284 RESID 122 (V): C 176.400 176.400 175.145 1.255 RESID 122 (V): CA 61.539 61.539 60.944 0.595 RESID 122 (V): CB 33.882 33.882 35.145 -1.264 RESID 122 (V): H 8.855 8.855 8.455 0.400 RESID 123 (S): N 126.358 126.358 120.299 6.059 RESID 123 (S): HA 5.330 5.330 5.140 0.190 RESID 123 (S): C 172.500 172.500 172.826 -0.326 RESID 123 (S): CA 57.592 57.592 57.237 0.355 RESID 123 (S): CB 65.772 65.772 65.689 0.083 RESID 123 (S): H 9.642 9.642 9.156 0.486 RESID 124 (K): N 128.123 128.123 119.698 8.425 RESID 124 (K): HA 4.718 4.718 5.368 -0.650 RESID 124 (K): C 175.200 175.200 176.294 -1.094 RESID 124 (K): CA 55.016 55.016 54.529 0.487 RESID 124 (K): CB 33.952 33.952 35.156 -1.204 RESID 124 (K): H 8.846 8.846 8.850 -0.004 RESID 125 (R): N 127.454 127.454 124.661 2.793 RESID 125 (R): HA 4.122 4.122 4.366 -0.244 RESID 125 (R): C 176.500 176.500 176.144 0.356 RESID 125 (R): CA 58.097 58.097 56.452 1.645 RESID 125 (R): CB 31.178 31.178 30.713 0.465 RESID 125 (R): H 9.107 9.107 8.974 0.133 RESID 126 (L): N 131.025 131.025 115.022 16.003 RESID 126 (L): HA 4.393 4.393 4.777 -0.384 RESID 126 (L): C 176.300 176.300 175.805 0.495 RESID 126 (L): CA 54.829 54.829 54.469 0.360 RESID 126 (L): CB 43.716 43.716 41.969 1.747 RESID 126 (L): H 9.229 9.229 8.735 0.494 N HA C CA CB H RESID 3 (T): -3.598 -0.225 -0.174 -0.838 1.292 -0.653 RESID 4 (G): 5.404 ----- -2.040 0.800 ----- 0.804 RESID 5 (K): 0.882 -0.332 -0.788 0.251 2.285 -0.260 RESID 6 (F): 2.232 0.267 -0.820 0.006 -0.479 0.341 RESID 7 (E): 5.315 0.412 0.847 -1.298 1.871 0.526 RESID 8 (M): 3.128 -0.280 -1.081 3.994 1.218 -0.338 RESID 9 (E): 3.436 0.024 0.817 1.012 2.239 1.311 RESID 10 (S): 2.082 0.142 -1.971 -0.017 0.040 0.463 RESID 11 (E): -4.374 0.722 -0.666 0.206 -0.848 0.099 RESID 12 (K): -0.828 0.118 -0.897 -0.451 3.834 -0.067 RESID 13 (N): -3.210 0.341 -1.136 -0.362 -1.161 -0.041 RESID 14 (Y): 3.983 -0.276 -1.067 2.667 2.694 0.040 RESID 15 (D): 1.219 -0.420 -0.229 1.473 1.578 0.601 RESID 16 (E): -1.020 -0.160 -0.169 0.502 0.835 0.495 RESID 17 (F): -1.102 -0.214 -0.740 0.145 1.991 -1.031 RESID 18 (M): -0.847 -0.251 -0.155 0.270 0.467 -0.282 RESID 19 (K): -2.628 -0.407 0.757 0.344 -0.008 -0.860 RESID 20 (L): 5.816 0.005 -0.988 -0.059 -0.042 -0.720 RESID 21 (L): 4.110 -0.285 -1.617 -0.133 0.510 -0.181 RESID 22 (G): 0.363 ----- 0.492 1.116 ----- -0.213 RESID 23 (I): 2.329 -0.428 -0.459 -1.818 -2.014 -0.950 RESID 24 (S): 1.112 -0.029 0.659 -1.994 0.673 -0.575 RESID 25 (S): 9.637 -0.625 2.276 4.072 -1.526 0.829 RESID 26 (D): -1.965 -0.182 0.646 -0.224 -0.921 -0.067 RESID 27 (V): 9.041 -0.165 -0.585 1.456 -0.792 -0.647 RESID 28 (I): 3.081 -0.387 2.007 1.795 0.972 0.679 RESID 29 (E): -0.251 0.498 0.770 -0.652 0.118 -1.299 RESID 30 (K): 4.347 0.400 0.292 2.477 1.487 0.302 RESID 31 (A): -1.340 0.405 -0.923 -2.512 0.946 -0.054 RESID 32 (R): 7.590 -0.268 -0.907 0.880 0.595 -0.650 RESID 33 (N): 2.528 -0.208 -2.764 -0.534 -0.295 1.647 RESID 34 (F): 7.770 -0.348 0.247 2.426 2.036 0.702 RESID 35 (K): 15.572 0.305 -2.222 -2.032 -1.247 0.241 RESID 36 (I): 10.540 -0.260 0.817 5.225 -0.462 -0.620 RESID 37 (V): 12.575 0.416 0.413 1.162 0.105 0.042 RESID 38 (T): 9.094 0.145 -0.402 0.870 -0.982 0.578 RESID 39 (E): 6.162 -0.003 -0.373 -0.627 -0.423 0.280 RESID 40 (V): 7.378 -0.158 1.252 0.538 0.447 0.314 RESID 41 (Q): 3.125 -0.235 -0.283 0.665 -0.821 0.433 RESID 42 (Q): 4.549 -0.465 0.505 -1.201 -2.426 0.188 RESID 43 (D): 6.746 -0.063 -0.435 -0.755 -1.137 0.421 RESID 44 (G): 2.743 ----- -0.334 0.762 ----- 0.163 RESID 45 (Q): 3.753 -0.273 -0.937 -0.206 -0.119 0.545 RESID 46 (D): 1.340 -0.025 0.165 0.402 -0.193 0.061 RESID 47 (F): 0.855 0.441 2.078 0.620 2.041 0.043 RESID 48 (T): -0.160 -0.183 -0.660 1.254 0.094 -0.292 RESID 49 (W): 1.913 0.098 2.018 2.621 2.236 0.560 RESID 50 (S): 7.553 0.772 -0.615 0.247 -0.822 0.231 RESID 51 (Q): 5.076 0.089 0.619 2.376 -5.302 0.119 RESID 52 (H): 6.549 0.002 -1.077 0.419 -3.139 0.553 RESID 53 (Y): 0.416 0.647 -2.525 -1.346 3.452 0.061 RESID 54 (S): -0.068 -1.647 -0.804 0.776 -0.081 -0.607 RESID 55 (G): 1.064 ----- 0.862 1.273 ----- -0.016 RESID 56 (G): -0.238 ----- 1.176 1.542 ----- 0.069 RESID 57 (H): -0.698 -0.265 0.776 0.669 -2.941 -1.724 RESID 58 (T): 1.252 0.213 -0.149 1.129 1.827 0.564 RESID 59 (M): 7.242 0.078 0.168 0.647 1.359 0.087 RESID 60 (T): 7.565 0.047 -1.454 1.709 0.455 0.507 RESID 61 (N): 2.670 -0.094 -1.654 0.597 5.763 -0.377 RESID 62 (K): 0.493 0.002 -0.787 -0.172 1.202 1.292 RESID 63 (F): -4.076 -0.026 -0.061 -0.043 0.695 -0.687 RESID 64 (T): 4.709 0.571 1.754 -0.250 1.965 -0.426 RESID 65 (V): 4.007 0.391 -0.158 1.620 0.064 0.636 RESID 66 (G): -2.624 ----- -0.298 0.078 ----- 0.407 RESID 67 (K): 2.604 0.056 -0.469 -0.345 1.232 0.314 RESID 68 (E): 3.352 -0.673 -0.066 2.644 -0.599 0.165 RESID 69 (S): 9.212 0.869 -2.819 -2.358 5.395 0.229 RESID 70 (N): 5.425 -0.008 -1.101 0.884 0.341 0.271 RESID 71 (I): 7.999 -0.127 -1.120 -2.837 -3.003 1.665 RESID 72 (Q): 0.622 0.745 0.892 0.738 0.300 0.605 RESID 73 (T): 1.476 0.475 1.729 0.573 -0.232 0.660 RESID 74 (M): 3.853 -0.060 0.798 1.762 0.751 0.404 RESID 75 (G): 3.829 ----- -0.486 0.184 ----- 0.202 RESID 76 (G): 3.056 ----- 0.571 1.047 ----- 0.180 RESID 77 (K): 2.633 0.126 -0.345 0.927 0.076 -0.514 RESID 78 (T): -3.765 1.073 -0.578 -2.070 2.150 0.070 RESID 79 (F): 4.007 -0.063 -3.401 1.276 -0.758 0.419 RESID 80 (K): -1.321 0.559 0.413 -0.934 4.169 -0.472 RESID 81 (A): 1.760 0.819 -0.594 0.343 3.508 1.055 RESID 82 (T): 3.936 -0.374 -1.529 -0.072 -0.173 0.702 RESID 83 (V): 5.349 -0.470 -0.067 -0.442 0.729 1.164 RESID 84 (Q): 0.528 0.187 0.097 0.047 -0.595 -0.544 RESID 85 (M): 1.257 0.369 0.414 -0.053 0.828 0.196 RESID 86 (E): 3.059 0.144 -0.575 -0.402 2.840 0.156 RESID 87 (G): 4.776 ----- 0.211 1.370 ----- 0.878 RESID 88 (G): 2.494 ----- 0.032 0.489 ----- 0.502 RESID 89 (K): 0.036 -0.254 0.641 0.097 0.283 0.093 RESID 90 (L): -1.093 -0.174 1.068 -0.299 -0.132 0.406 RESID 91 (V): -0.019 -0.166 1.396 1.495 -0.454 0.035 RESID 92 (V): 6.594 -0.276 -0.867 0.591 0.354 0.823 RESID 93 (N): 7.874 -0.181 -0.874 0.769 -0.252 -0.239 RESID 94 (F): 5.120 0.363 ----- -2.240 -1.020 -0.006 RESID 95 (P): ----- -0.017 ----- 0.923 -1.368 ----- RESID 96 (N): 9.429 -0.230 -0.189 1.764 1.220 -0.669 RESID 97 (Y): -3.205 -0.460 -0.370 1.814 2.178 0.368 RESID 98 (H): 4.374 0.144 -0.330 -0.764 -1.048 -0.883 RESID 99 (Q): 9.451 0.682 1.550 0.108 -0.582 0.481 RESID 100 (T): 5.799 0.493 0.644 -1.323 0.710 0.352 RESID 101 (S): -1.381 0.140 -0.507 0.141 -0.048 -0.014 RESID 102 (E): 4.922 -0.360 -1.893 0.592 0.988 -0.222 RESID 103 (I): 5.805 0.617 0.097 -2.977 -2.506 -0.117 RESID 104 (V): 5.842 -0.055 0.863 0.176 1.014 0.209 RESID 105 (G): 4.586 ----- -0.114 0.915 ----- 0.273 RESID 106 (D): -1.117 -0.222 -1.702 -0.227 0.920 0.022 RESID 107 (K): 0.228 -0.274 -0.891 -0.084 -0.925 -0.223 RESID 108 (L): 3.077 -0.254 1.064 -0.451 -2.184 -0.230 RESID 109 (V): 6.586 -0.193 1.345 1.801 0.851 0.356 RESID 110 (E): 3.167 0.826 0.592 0.175 1.690 0.116 RESID 111 (V): 2.070 -0.145 2.083 1.068 0.350 0.738 RESID 112 (S): 4.348 0.083 -0.685 1.347 -0.309 0.018 RESID 113 (T): 3.971 0.398 1.781 -0.640 1.110 -0.176 RESID 114 (I): 2.488 -0.468 0.693 1.913 1.942 -0.662 RESID 115 (G): -1.220 ----- 0.260 1.740 ----- -0.979 RESID 116 (G): 5.820 ----- 0.741 0.311 ----- 0.107 RESID 117 (V): 5.032 -0.207 -0.860 2.116 -0.561 0.471 RESID 118 (T): 2.034 0.160 -0.270 0.235 0.731 0.263 RESID 119 (Y): 6.568 0.168 -0.925 -1.083 0.552 0.550 RESID 120 (E): -0.627 0.029 -1.564 -2.248 1.425 -1.096 RESID 121 (R): 1.835 0.080 0.449 1.217 1.504 0.061 RESID 122 (V): 11.091 -0.284 1.255 0.595 -1.264 0.400 RESID 123 (S): 6.059 0.190 -0.326 0.355 0.083 0.486 RESID 124 (K): 8.425 -0.650 -1.094 0.487 -1.204 -0.004 RESID 125 (R): 2.793 -0.244 0.356 1.645 0.465 0.133 RESID 126 (L): 16.003 -0.384 0.495 0.360 1.747 0.494 DATA CS_STAT_INFO N RMS: 5.095 ppm Count: 124 Average Difference: -3.320 +/- 3.881 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 138 Average Difference: -0.033 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 123 Average Difference: 0.158 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 125 Average Difference: -0.425 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 112 Average Difference: -0.411 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 124 Average Difference: -0.114 +/- 0.567 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.104 121.104 120.424 0.680 RESID 2 (F): HA 4.290 4.290 4.662 -0.371 RESID 2 (F): C 173.700 173.700 175.376 -1.676 RESID 2 (F): CA 60.231 60.231 57.005 3.225 RESID 2 (F): CB 41.500 41.500 40.569 0.931 RESID 2 (F): H 9.313 9.313 8.890 0.423 RESID 3 (T): N 112.612 112.612 117.224 -4.612 RESID 3 (T): HA 3.978 3.978 4.060 -0.082 RESID 3 (T): C 175.000 175.000 175.492 -0.492 RESID 3 (T): CA 63.715 63.715 64.315 -0.600 RESID 3 (T): CB 70.053 70.053 68.895 1.158 RESID 3 (T): H 7.116 7.116 7.717 -0.601 RESID 4 (G): N 118.625 118.625 114.935 3.690 RESID 4 (G): C 169.800 169.800 171.385 -1.585 RESID 4 (G): CA 45.460 45.460 45.136 0.324 RESID 4 (G): H 8.988 8.988 8.381 0.607 RESID 5 (K): N 122.048 122.048 120.845 1.203 RESID 5 (K): HA 5.150 5.150 5.285 -0.135 RESID 5 (K): C 174.400 174.400 173.867 0.533 RESID 5 (K): CA 55.042 55.042 54.447 0.595 RESID 5 (K): CB 35.700 35.700 35.169 0.531 RESID 5 (K): H 7.791 7.791 7.275 0.516 RESID 6 (F): N 125.358 125.358 121.521 3.837 RESID 6 (F): HA 5.521 5.521 5.157 0.364 RESID 6 (F): C 173.900 173.900 173.585 0.315 RESID 6 (F): CA 55.674 55.674 57.146 -1.472 RESID 6 (F): CB 43.260 43.260 43.531 -0.271 RESID 6 (F): H 9.638 9.638 9.280 0.358 RESID 7 (E): N 126.103 126.103 122.524 3.579 RESID 7 (E): HA 5.150 5.150 4.889 0.261 RESID 7 (E): C 175.300 175.300 175.271 0.029 RESID 7 (E): CA 54.803 54.803 54.311 0.492 RESID 7 (E): CB 35.300 35.300 33.740 1.560 RESID 7 (E): H 9.441 9.441 8.876 0.565 RESID 8 (M): N 131.059 131.059 127.749 3.310 RESID 8 (M): HA 4.380 4.380 4.269 0.111 RESID 8 (M): C 173.700 173.700 175.553 -1.853 RESID 8 (M): CA 59.854 59.854 57.464 2.390 RESID 8 (M): CB 35.324 35.324 33.421 1.903 RESID 8 (M): H 8.162 8.162 8.339 -0.177 RESID 9 (E): N 129.267 129.267 125.389 3.878 RESID 9 (E): HA 4.641 4.641 4.643 -0.002 RESID 9 (E): C 175.500 175.500 174.497 1.003 RESID 9 (E): CA 56.800 56.800 56.118 0.682 RESID 9 (E): CB 33.660 33.660 31.352 2.308 RESID 9 (E): H 10.218 10.218 8.254 1.964 RESID 10 (S): N 116.706 116.706 116.305 0.401 RESID 10 (S): HA 4.811 4.811 4.671 0.140 RESID 10 (S): C 171.100 171.100 172.467 -1.367 RESID 10 (S): CA 57.702 57.702 58.114 -0.412 RESID 10 (S): CB 65.777 65.777 65.309 0.468 RESID 10 (S): H 8.473 8.473 8.098 0.375 RESID 11 (E): N 118.423 118.423 120.014 -1.591 RESID 11 (E): HA 5.392 5.392 4.466 0.926 RESID 11 (E): C 174.800 174.800 174.559 0.241 RESID 11 (E): CA 54.711 54.711 56.801 -2.090 RESID 11 (E): CB 31.779 31.779 30.743 1.036 RESID 11 (E): H 8.423 8.423 8.619 -0.196 RESID 12 (K): N 121.837 121.837 123.610 -1.773 RESID 12 (K): HA 4.617 4.617 4.547 0.070 RESID 12 (K): C 174.400 174.400 175.339 -0.939 RESID 12 (K): CA 56.185 56.185 54.653 1.532 RESID 12 (K): CB 37.424 37.424 33.218 4.206 RESID 12 (K): H 8.247 8.247 7.746 0.501 RESID 13 (N): N 119.574 119.574 121.792 -2.218 RESID 13 (N): HA 4.691 4.691 4.292 0.399 RESID 13 (N): C 174.900 174.900 175.053 -0.153 RESID 13 (N): CA 54.180 54.180 53.786 0.394 RESID 13 (N): CB 36.800 36.800 37.867 -1.067 RESID 13 (N): H 8.813 8.813 9.135 -0.322 RESID 14 (Y): N 120.449 120.449 115.112 5.337 RESID 14 (Y): HA 4.270 4.270 4.572 -0.302 RESID 14 (Y): C 175.900 175.900 177.346 -1.446 RESID 14 (Y): CA 63.201 63.201 60.114 3.087 RESID 14 (Y): CB 40.046 40.046 37.736 2.310 RESID 14 (Y): H 8.519 8.519 8.124 0.395 RESID 15 (D): N 119.792 119.792 119.835 -0.043 RESID 15 (D): HA 3.800 3.800 4.346 -0.546 RESID 15 (D): C 178.400 178.400 178.354 0.046 RESID 15 (D): CA 59.536 59.536 58.221 1.315 RESID 15 (D): CB 41.300 41.300 40.419 0.881 RESID 15 (D): H 8.552 8.552 8.091 0.461 RESID 16 (E): N 119.131 119.131 119.615 -0.484 RESID 16 (E): HA 3.938 3.938 4.118 -0.180 RESID 16 (E): C 178.800 178.800 178.655 0.145 RESID 16 (E): CA 59.153 59.153 58.950 0.203 RESID 16 (E): CB 30.009 30.009 29.677 0.332 RESID 16 (E): H 8.830 8.830 8.418 0.412 RESID 17 (F): N 120.758 120.758 121.357 -0.599 RESID 17 (F): HA 4.083 4.083 4.223 -0.140 RESID 17 (F): C 176.500 176.500 176.869 -0.369 RESID 17 (F): CA 62.140 62.140 61.854 0.286 RESID 17 (F): CB 41.595 41.595 39.465 2.130 RESID 17 (F): H 7.815 7.815 7.601 0.214 RESID 18 (M): N 117.491 117.491 117.146 0.345 RESID 18 (M): HA 3.966 3.966 4.153 -0.187 RESID 18 (M): C 178.500 178.500 178.531 -0.031 RESID 18 (M): CA 56.848 56.848 56.919 -0.071 RESID 18 (M): CB 31.757 31.757 31.254 0.503 RESID 18 (M): H 8.412 8.412 8.719 -0.307 RESID 19 (K): N 118.604 118.604 121.006 -2.402 RESID 19 (K): HA 3.940 3.940 4.498 -0.558 RESID 19 (K): C 180.300 180.300 180.047 0.253 RESID 19 (K): CA 59.579 59.579 58.434 1.145 RESID 19 (K): CB 32.527 32.527 32.166 0.361 RESID 19 (K): H 7.085 7.085 7.627 -0.542 RESID 20 (L): N 124.606 124.606 120.045 4.561 RESID 20 (L): HA 3.978 3.978 3.991 -0.013 RESID 20 (L): C 178.000 178.000 179.222 -1.222 RESID 20 (L): CA 57.330 57.330 57.403 -0.073 RESID 20 (L): CB 41.995 41.995 42.050 -0.055 RESID 20 (L): H 7.252 7.252 8.346 -1.094 RESID 21 (L): N 121.068 121.068 117.104 3.964 RESID 21 (L): HA 3.745 3.745 4.044 -0.299 RESID 21 (L): C 175.900 175.900 176.971 -1.071 RESID 21 (L): CA 55.370 55.370 54.660 0.710 RESID 21 (L): CB 43.021 43.021 42.231 0.790 RESID 21 (L): H 7.720 7.720 7.500 0.220 RESID 22 (G): N 106.136 106.136 106.841 -0.705 RESID 22 (G): C 174.600 174.600 174.030 0.570 RESID 22 (G): CA 45.354 45.354 44.650 0.704 RESID 22 (G): H 7.390 7.390 7.595 -0.205 RESID 23 (I): N 123.300 123.300 117.888 5.412 RESID 23 (I): HA 3.875 3.875 4.565 -0.690 RESID 23 (I): C 175.400 175.400 175.340 0.060 RESID 23 (I): CA 58.887 58.887 60.047 -1.160 RESID 23 (I): CB 35.736 35.736 39.514 -3.779 RESID 23 (I): H 7.332 7.332 7.414 -0.082 RESID 24 (S): N 125.085 125.085 120.036 5.049 RESID 24 (S): HA 4.266 4.266 4.355 -0.089 RESID 24 (S): C 175.700 175.700 175.200 0.500 RESID 24 (S): CA 59.034 59.034 59.563 -0.529 RESID 24 (S): CB 64.309 64.309 63.870 0.439 RESID 24 (S): H 8.557 8.557 8.793 -0.236 RESID 25 (S): N 121.150 121.150 116.166 4.984 RESID 25 (S): HA 3.957 3.957 4.597 -0.640 RESID 25 (S): C 176.200 176.200 175.133 1.067 RESID 25 (S): CA 62.438 62.438 59.752 2.686 RESID 25 (S): CB 62.732 62.732 63.628 -0.896 RESID 25 (S): H 8.981 8.981 8.182 0.799 RESID 26 (D): N 121.524 121.524 122.178 -0.654 RESID 26 (D): HA 4.362 4.362 4.406 -0.044 RESID 26 (D): C 178.500 178.500 177.867 0.633 RESID 26 (D): CA 56.867 56.867 57.099 -0.232 RESID 26 (D): CB 40.125 40.125 40.579 -0.454 RESID 26 (D): H 8.651 8.651 8.760 -0.109 RESID 27 (V): N 125.741 125.741 118.040 7.701 RESID 27 (V): HA 3.446 3.446 3.684 -0.238 RESID 27 (V): C 176.800 176.800 177.251 -0.451 RESID 27 (V): CA 66.436 66.436 64.252 2.184 RESID 27 (V): CB 31.103 31.103 31.506 -0.403 RESID 27 (V): H 7.336 7.336 8.015 -0.679 RESID 28 (I): N 123.631 123.631 121.579 2.052 RESID 28 (I): HA 3.445 3.445 3.689 -0.244 RESID 28 (I): C 179.600 179.600 177.899 1.701 RESID 28 (I): CA 65.934 65.934 65.095 0.839 RESID 28 (I): CB 37.981 37.981 37.210 0.771 RESID 28 (I): H 8.363 8.363 7.894 0.469 RESID 29 (E): N 118.657 118.657 119.142 -0.485 RESID 29 (E): HA 4.360 4.360 3.988 0.372 RESID 29 (E): C 178.900 178.900 178.531 0.369 RESID 29 (E): CA 58.567 58.567 59.456 -0.889 RESID 29 (E): CB 29.141 29.141 29.014 0.127 RESID 29 (E): H 7.528 7.528 7.892 -0.364 RESID 30 (K): N 123.425 123.425 118.982 4.443 RESID 30 (K): HA 4.092 4.092 3.710 0.382 RESID 30 (K): C 178.900 178.900 178.343 0.557 RESID 30 (K): CA 59.635 59.635 57.932 1.703 RESID 30 (K): CB 33.338 33.338 31.555 1.783 RESID 30 (K): H 7.829 7.829 7.133 0.696 RESID 31 (A): N 121.488 121.488 121.264 0.224 RESID 31 (A): HA 4.332 4.332 4.107 0.225 RESID 31 (A): C 178.500 178.500 179.104 -0.604 RESID 31 (A): CA 52.830 52.830 54.422 -1.592 RESID 31 (A): CB 19.178 19.178 18.696 0.482 RESID 31 (A): H 8.515 8.515 8.320 0.195 RESID 32 (R): N 124.006 124.006 116.890 7.116 RESID 32 (R): HA 3.586 3.586 3.475 0.111 RESID 32 (R): C 177.200 177.200 177.494 -0.294 RESID 32 (R): CA 59.300 59.300 58.514 0.786 RESID 32 (R): CB 30.580 30.580 29.915 0.665 RESID 32 (R): H 7.233 7.233 8.028 -0.795 RESID 33 (N): N 120.925 120.925 118.586 2.339 RESID 33 (N): HA 4.362 4.362 4.453 -0.091 RESID 33 (N): C 173.900 173.900 177.289 -3.389 RESID 33 (N): CA 54.461 54.461 55.602 -1.141 RESID 33 (N): CB 38.220 38.220 38.690 -0.470 RESID 33 (N): H 9.102 9.102 7.344 1.758 RESID 34 (F): N 124.992 124.992 117.752 7.240 RESID 34 (F): HA 4.315 4.315 4.787 -0.472 RESID 34 (F): C 175.800 175.800 175.333 0.467 RESID 34 (F): CA 59.642 59.642 55.840 3.801 RESID 34 (F): CB 40.256 40.256 38.965 1.290 RESID 34 (F): H 7.956 7.956 7.073 0.883 RESID 35 (K): N 131.675 131.675 116.750 14.925 RESID 35 (K): HA 4.242 4.242 4.020 0.222 RESID 35 (K): C 172.900 172.900 174.868 -1.968 RESID 35 (K): CA 55.485 55.485 57.371 -1.886 RESID 35 (K): CB 31.131 31.131 31.248 -0.117 RESID 35 (K): H 7.962 7.962 7.855 0.107 RESID 36 (I): N 129.290 129.290 119.562 9.728 RESID 36 (I): HA 4.332 4.332 4.912 -0.580 RESID 36 (I): C 176.800 176.800 176.020 0.780 RESID 36 (I): CA 63.928 63.928 58.515 5.413 RESID 36 (I): CB 39.640 39.640 39.012 0.628 RESID 36 (I): H 7.790 7.790 8.423 -0.633 RESID 37 (V): N 134.011 134.011 126.326 7.685 RESID 37 (V): HA 5.391 5.391 4.414 0.977 RESID 37 (V): C 175.300 175.300 175.323 -0.023 RESID 37 (V): CA 60.902 60.902 61.764 -0.862 RESID 37 (V): CB 34.272 34.272 33.315 0.957 RESID 37 (V): H 8.490 8.490 9.258 -0.768 RESID 38 (T): N 129.769 129.769 124.092 5.677 RESID 38 (T): HA 5.124 5.124 5.082 0.042 RESID 38 (T): C 173.200 173.200 173.603 -0.403 RESID 38 (T): CA 62.291 62.291 61.114 1.177 RESID 38 (T): CB 70.294 70.294 70.914 -0.620 RESID 38 (T): H 9.522 9.522 9.438 0.084 RESID 39 (E): N 131.503 131.503 125.473 6.030 RESID 39 (E): HA 5.230 5.230 5.215 0.015 RESID 39 (E): C 174.100 174.100 174.967 -0.867 RESID 39 (E): CA 54.816 54.816 55.269 -0.453 RESID 39 (E): CB 33.580 33.580 33.139 0.441 RESID 39 (E): H 9.452 9.452 9.006 0.446 RESID 40 (V): N 129.937 129.937 121.504 8.433 RESID 40 (V): HA 4.870 4.870 4.822 0.048 RESID 40 (V): C 175.900 175.900 174.488 1.412 RESID 40 (V): CA 60.664 60.664 60.442 0.222 RESID 40 (V): CB 35.063 35.063 35.546 -0.483 RESID 40 (V): H 9.449 9.449 9.118 0.331 RESID 41 (Q): N 129.830 129.830 123.877 5.953 RESID 41 (Q): HA 4.532 4.532 5.018 -0.486 RESID 41 (Q): C 173.100 173.100 172.989 0.111 RESID 41 (Q): CA 55.706 55.706 54.755 0.951 RESID 41 (Q): CB 31.400 31.400 33.431 -2.031 RESID 41 (Q): H 9.051 9.051 8.918 0.133 RESID 42 (Q): N 131.520 131.520 124.404 7.116 RESID 42 (Q): HA 4.313 4.313 4.791 -0.478 RESID 42 (Q): C 173.700 173.700 173.604 0.096 RESID 42 (Q): CA 53.975 53.975 55.022 -1.047 RESID 42 (Q): CB 30.050 30.050 33.113 -3.063 RESID 42 (Q): H 8.334 8.334 8.666 -0.332 RESID 43 (D): N 131.600 131.600 124.776 6.824 RESID 43 (D): HA 4.771 4.771 4.902 -0.131 RESID 43 (D): C 175.700 175.700 176.004 -0.304 RESID 43 (D): CA 52.764 52.764 53.131 -0.367 RESID 43 (D): CB 41.940 41.940 41.867 0.073 RESID 43 (D): H 8.860 8.860 8.513 0.347 RESID 44 (G): N 117.374 117.374 113.360 4.014 RESID 44 (G): C 174.100 174.100 174.875 -0.775 RESID 44 (G): CA 47.653 47.653 46.444 1.210 RESID 44 (G): H 8.845 8.845 8.676 0.169 RESID 45 (Q): N 128.230 128.230 123.479 4.751 RESID 45 (Q): HA 4.496 4.496 4.383 0.113 RESID 45 (Q): C 174.400 174.400 175.656 -1.256 RESID 45 (Q): CA 55.735 55.735 56.547 -0.812 RESID 45 (Q): CB 29.921 29.921 29.777 0.143 RESID 45 (Q): H 8.973 8.973 8.437 0.536 RESID 46 (D): N 122.800 122.800 120.140 2.660 RESID 46 (D): HA 5.132 5.132 4.702 0.430 RESID 46 (D): C 174.800 174.800 174.590 0.210 RESID 46 (D): CA 54.400 54.400 54.660 -0.260 RESID 46 (D): CB 41.648 41.648 42.513 -0.865 RESID 46 (D): H 8.025 8.025 7.922 0.103 RESID 47 (F): N 124.596 124.596 123.766 0.830 RESID 47 (F): HA 5.054 5.054 5.167 -0.113 RESID 47 (F): C 176.500 176.500 173.111 3.389 RESID 47 (F): CA 57.222 57.222 56.918 0.304 RESID 47 (F): CB 43.761 43.761 43.358 0.403 RESID 47 (F): H 9.285 9.285 7.883 1.402 RESID 48 (T): N 120.954 120.954 120.814 0.140 RESID 48 (T): HA 4.843 4.843 4.408 0.435 RESID 48 (T): C 172.800 172.800 171.692 1.108 RESID 48 (T): CA 63.213 63.213 61.741 1.472 RESID 48 (T): CB 69.966 69.966 71.529 -1.563 RESID 48 (T): H 8.777 8.777 8.552 0.225 RESID 49 (W): N 134.260 134.260 129.465 4.795 RESID 49 (W): HA 5.077 5.077 4.813 0.264 RESID 49 (W): C 175.900 175.900 173.542 2.358 RESID 49 (W): CA 57.930 57.930 55.048 2.882 RESID 49 (W): CB 32.726 32.726 33.019 -0.293 RESID 49 (W): H 9.841 9.841 8.705 1.136 RESID 50 (S): N 130.865 130.865 120.771 10.094 RESID 50 (S): HA 6.292 6.292 5.136 1.156 RESID 50 (S): C 172.300 172.300 172.645 -0.345 RESID 50 (S): CA 57.437 57.437 57.123 0.314 RESID 50 (S): CB 65.922 65.922 65.362 0.560 RESID 50 (S): H 9.602 9.602 8.606 0.996 RESID 51 (Q): N 124.467 124.467 127.040 -2.573 RESID 51 (Q): HA 5.247 5.247 5.069 0.178 RESID 51 (Q): C 174.700 174.700 174.888 -0.188 RESID 51 (Q): CA 57.100 57.100 54.547 2.553 RESID 51 (Q): CB 28.600 28.600 32.168 -3.568 RESID 51 (Q): H 9.078 9.078 8.462 0.616 RESID 52 (H): N 125.488 125.488 120.685 4.803 RESID 52 (H): HA 5.565 5.565 5.356 0.209 RESID 52 (H): C 174.300 174.300 175.167 -0.867 RESID 52 (H): CA 54.540 54.540 53.780 0.760 RESID 52 (H): CB 29.703 29.703 31.391 -1.688 RESID 52 (H): H 9.684 9.684 9.204 0.480 RESID 53 (Y): N 123.991 123.991 123.983 0.008 RESID 53 (Y): HA 5.322 5.322 4.568 0.754 RESID 53 (Y): C 174.200 174.200 177.861 -3.661 RESID 53 (Y): CA 55.560 55.560 56.806 -1.246 RESID 53 (Y): CB 40.468 40.468 38.133 2.335 RESID 53 (Y): H 8.636 8.636 9.141 -0.505 RESID 54 (S): N 120.406 120.406 118.773 1.633 RESID 54 (S): HA 2.571 2.571 4.168 -1.597 RESID 54 (S): C 173.700 173.700 175.470 -1.770 RESID 54 (S): CA 60.977 60.977 61.209 -0.232 RESID 54 (S): CB 63.148 63.148 62.677 0.471 RESID 54 (S): H 8.333 8.333 8.491 -0.158 RESID 55 (G): N 112.039 112.039 105.271 6.768 RESID 55 (G): C 175.200 175.200 174.964 0.236 RESID 55 (G): CA 45.907 45.907 44.832 1.075 RESID 55 (G): H 8.451 8.451 7.831 0.620 RESID 56 (G): N 109.789 109.789 108.971 0.818 RESID 56 (G): C 174.500 174.500 173.533 0.967 RESID 56 (G): CA 46.420 46.420 44.743 1.677 RESID 56 (G): H 8.021 8.021 7.939 0.082 RESID 57 (H): N 118.585 118.585 119.392 -0.807 RESID 57 (H): HA 4.485 4.485 4.748 -0.263 RESID 57 (H): C 173.700 173.700 172.962 0.738 RESID 57 (H): CA 56.141 56.141 54.261 1.880 RESID 57 (H): CB 29.904 29.904 31.724 -1.821 RESID 57 (H): H 6.274 6.274 7.694 -1.420 RESID 58 (T): N 120.326 120.326 120.990 -0.664 RESID 58 (T): HA 5.489 5.489 5.262 0.227 RESID 58 (T): C 173.500 173.500 173.264 0.236 RESID 58 (T): CA 61.950 61.950 60.714 1.236 RESID 58 (T): CB 72.461 72.461 70.489 1.972 RESID 58 (T): H 8.588 8.588 7.960 0.628 RESID 59 (M): N 129.782 129.782 122.730 7.052 RESID 59 (M): HA 5.008 5.008 4.955 0.053 RESID 59 (M): C 173.900 173.900 173.783 0.117 RESID 59 (M): CA 55.106 55.106 53.033 2.073 RESID 59 (M): CB 36.583 36.583 35.884 0.699 RESID 59 (M): H 9.136 9.136 9.124 0.012 RESID 60 (T): N 123.344 123.344 112.543 10.801 RESID 60 (T): HA 5.103 5.103 4.984 0.119 RESID 60 (T): C 172.600 172.600 173.576 -0.976 RESID 60 (T): CA 62.397 62.397 60.501 1.896 RESID 60 (T): CB 71.632 71.632 71.927 -0.295 RESID 60 (T): H 8.751 8.751 8.248 0.503 RESID 61 (N): N 127.403 127.403 121.244 6.159 RESID 61 (N): HA 5.181 5.181 5.483 -0.302 RESID 61 (N): C 172.400 172.400 173.872 -1.472 RESID 61 (N): CA 53.013 53.013 52.710 0.303 RESID 61 (N): CB 45.679 45.679 42.529 3.150 RESID 61 (N): H 8.913 8.913 9.035 -0.122 RESID 62 (K): N 123.956 123.956 122.156 1.800 RESID 62 (K): HA 5.488 5.488 4.901 0.587 RESID 62 (K): C 174.800 174.800 174.878 -0.078 RESID 62 (K): CA 55.258 55.258 55.720 -0.462 RESID 62 (K): CB 36.290 36.290 35.674 0.616 RESID 62 (K): H 9.274 9.274 8.360 0.914 RESID 63 (F): N 117.353 117.353 119.900 -2.547 RESID 63 (F): HA 4.956 4.956 4.901 0.055 RESID 63 (F): C 172.500 172.500 173.532 -1.032 RESID 63 (F): CA 56.417 56.417 56.212 0.205 RESID 63 (F): CB 41.298 41.298 40.905 0.393 RESID 63 (F): H 8.315 8.315 7.833 0.482 RESID 64 (T): N 120.981 120.981 117.170 3.811 RESID 64 (T): HA 5.497 5.497 4.592 0.905 RESID 64 (T): C 175.500 175.500 174.797 0.703 RESID 64 (T): CA 61.318 61.318 62.880 -1.562 RESID 64 (T): CB 72.186 72.186 69.219 2.967 RESID 64 (T): H 8.034 8.034 8.352 -0.318 RESID 65 (V): N 130.369 130.369 125.766 4.603 RESID 65 (V): HA 3.998 3.998 3.702 0.296 RESID 65 (V): C 176.800 176.800 177.341 -0.541 RESID 65 (V): CA 64.724 64.724 63.827 0.897 RESID 65 (V): CB 32.150 32.150 32.363 -0.213 RESID 65 (V): H 9.239 9.239 8.638 0.601 RESID 66 (G): N 113.765 113.765 115.063 -1.298 RESID 66 (G): C 173.200 173.200 173.309 -0.109 RESID 66 (G): CA 45.457 45.457 45.319 0.138 RESID 66 (G): H 9.180 9.180 8.598 0.582 RESID 67 (K): N 122.870 122.870 119.665 3.205 RESID 67 (K): HA 4.714 4.714 4.675 0.039 RESID 67 (K): C 174.600 174.600 174.243 0.357 RESID 67 (K): CA 54.445 54.445 54.723 -0.278 RESID 67 (K): CB 36.184 36.184 35.622 0.562 RESID 67 (K): H 7.909 7.909 7.505 0.404 RESID 68 (E): N 129.229 129.229 121.179 8.050 RESID 68 (E): HA 4.243 4.243 4.780 -0.537 RESID 68 (E): C 176.600 176.600 176.211 0.389 RESID 68 (E): CA 58.298 58.298 55.065 3.233 RESID 68 (E): CB 30.363 30.363 31.374 -1.011 RESID 68 (E): H 8.809 8.809 8.558 0.251 RESID 69 (S): N 125.649 125.649 113.773 11.876 RESID 69 (S): HA 5.017 5.017 4.203 0.814 RESID 69 (S): C 171.300 171.300 173.642 -2.342 RESID 69 (S): CA 58.046 58.046 59.715 -1.669 RESID 69 (S): CB 67.030 67.030 62.101 4.929 RESID 69 (S): H 9.112 9.112 8.711 0.401 RESID 70 (N): N 124.967 124.967 114.672 10.295 RESID 70 (N): HA 4.917 4.917 4.838 0.079 RESID 70 (N): C 173.400 173.400 173.230 0.170 RESID 70 (N): CA 53.750 53.750 52.851 0.899 RESID 70 (N): CB 39.351 39.351 41.050 -1.699 RESID 70 (N): H 8.750 8.750 8.298 0.452 RESID 71 (I): N 129.158 129.158 120.298 8.860 RESID 71 (I): HA 4.069 4.069 4.229 -0.160 RESID 71 (I): C 173.200 173.200 173.935 -0.735 RESID 71 (I): CA 57.377 57.377 59.931 -2.554 RESID 71 (I): CB 37.346 37.346 40.043 -2.697 RESID 71 (I): H 9.007 9.007 7.023 1.984 RESID 72 (Q): N 126.221 126.221 123.287 2.934 RESID 72 (Q): HA 5.565 5.565 5.348 0.217 RESID 72 (Q): C 176.400 176.400 174.936 1.464 RESID 72 (Q): CA 54.526 54.526 53.900 0.626 RESID 72 (Q): CB 32.467 32.467 33.967 -1.500 RESID 72 (Q): H 8.980 8.980 8.286 0.694 RESID 73 (T): N 113.830 113.830 112.715 1.115 RESID 73 (T): HA 4.500 4.500 4.520 -0.020 RESID 73 (T): C 176.900 176.900 175.021 1.879 RESID 73 (T): CA 60.560 60.560 59.786 0.774 RESID 73 (T): CB 69.884 69.884 70.085 -0.201 RESID 73 (T): H 8.747 8.747 8.568 0.179 RESID 74 (M): N 123.527 123.527 118.678 4.849 RESID 74 (M): HA 4.233 4.233 4.433 -0.200 RESID 74 (M): C 177.900 177.900 177.776 0.124 RESID 74 (M): CA 59.644 59.644 57.326 2.318 RESID 74 (M): CB 33.366 33.366 31.535 1.831 RESID 74 (M): H 8.913 8.913 8.413 0.500 RESID 75 (G): N 107.692 107.692 104.943 2.749 RESID 75 (G): C 174.800 174.800 175.122 -0.322 RESID 75 (G): CA 45.422 45.422 45.037 0.385 RESID 75 (G): H 8.155 8.155 8.042 0.113 RESID 76 (G): N 110.712 110.712 107.926 2.786 RESID 76 (G): C 174.400 174.400 174.118 0.282 RESID 76 (G): CA 45.613 45.613 44.726 0.887 RESID 76 (G): H 7.771 7.771 7.741 0.030 RESID 77 (K): N 124.365 124.365 121.633 2.732 RESID 77 (K): HA 4.480 4.480 4.331 0.149 RESID 77 (K): C 175.700 175.700 176.450 -0.750 RESID 77 (K): CA 56.146 56.146 56.554 -0.409 RESID 77 (K): CB 33.100 33.100 33.315 -0.215 RESID 77 (K): H 7.619 7.619 8.190 -0.571 RESID 78 (T): N 120.355 120.355 121.240 -0.885 RESID 78 (T): HA 5.583 5.583 5.024 0.559 RESID 78 (T): C 173.900 173.900 174.775 -0.875 RESID 78 (T): CA 61.306 61.306 63.246 -1.940 RESID 78 (T): CB 70.656 70.656 69.484 1.172 RESID 78 (T): H 8.490 8.490 8.283 0.207 RESID 79 (F): N 127.275 127.275 122.855 4.420 RESID 79 (F): HA 4.919 4.919 4.945 -0.026 RESID 79 (F): C 171.600 171.600 173.903 -2.303 RESID 79 (F): CA 55.569 55.569 55.179 0.390 RESID 79 (F): CB 39.897 39.897 41.465 -1.568 RESID 79 (F): H 9.338 9.338 8.541 0.797 RESID 80 (K): N 121.070 121.070 121.453 -0.383 RESID 80 (K): HA 4.932 4.932 4.436 0.496 RESID 80 (K): C 176.100 176.100 174.922 1.178 RESID 80 (K): CA 54.931 54.931 55.465 -0.534 RESID 80 (K): CB 34.559 34.559 31.376 3.183 RESID 80 (K): H 8.379 8.379 8.743 -0.364 RESID 81 (A): N 125.676 125.676 126.148 -0.472 RESID 81 (A): HA 4.821 4.821 4.783 0.038 RESID 81 (A): C 176.200 176.200 176.012 0.188 RESID 81 (A): CA 51.108 51.108 50.749 0.359 RESID 81 (A): CB 24.310 24.310 21.921 2.389 RESID 81 (A): H 8.874 8.874 7.312 1.562 RESID 82 (T): N 122.024 122.024 120.191 1.833 RESID 82 (T): HA 4.480 4.480 4.631 -0.151 RESID 82 (T): C 172.900 172.900 174.577 -1.677 RESID 82 (T): CA 61.874 61.874 62.225 -0.351 RESID 82 (T): CB 68.955 68.955 69.132 -0.176 RESID 82 (T): H 8.941 8.941 8.696 0.245 RESID 83 (V): N 133.618 133.618 128.204 5.414 RESID 83 (V): HA 3.740 3.740 4.438 -0.698 RESID 83 (V): C 175.200 175.200 175.340 -0.140 RESID 83 (V): CA 62.410 62.410 61.294 1.116 RESID 83 (V): CB 32.277 32.277 31.275 1.002 RESID 83 (V): H 9.570 9.570 7.854 1.716 RESID 84 (Q): N 127.425 127.425 125.678 1.747 RESID 84 (Q): HA 4.921 4.921 4.912 0.009 RESID 84 (Q): C 174.400 174.400 174.483 -0.083 RESID 84 (Q): CA 54.058 54.058 53.429 0.629 RESID 84 (Q): CB 31.331 31.331 32.106 -0.775 RESID 84 (Q): H 8.283 8.283 8.753 -0.470 RESID 85 (M): N 122.734 122.734 120.358 2.376 RESID 85 (M): HA 5.556 5.556 5.006 0.550 RESID 85 (M): C 175.500 175.500 175.630 -0.130 RESID 85 (M): CA 54.611 54.611 54.672 -0.061 RESID 85 (M): CB 35.819 35.819 33.203 2.616 RESID 85 (M): H 8.776 8.776 8.798 -0.022 RESID 86 (E): N 129.873 129.873 122.628 7.245 RESID 86 (E): HA 4.642 4.642 4.295 0.347 RESID 86 (E): C 177.000 177.000 177.715 -0.715 RESID 86 (E): CA 54.885 54.885 56.445 -1.560 RESID 86 (E): CB 31.464 31.464 28.484 2.980 RESID 86 (E): H 9.093 9.093 8.539 0.554 RESID 87 (G): N 120.820 120.820 114.231 6.589 RESID 87 (G): C 175.300 175.300 174.688 0.612 RESID 87 (G): CA 47.818 47.818 45.320 2.498 RESID 87 (G): H 9.251 9.251 8.623 0.628 RESID 88 (G): N 112.669 112.669 105.989 6.680 RESID 88 (G): C 172.900 172.900 174.699 -1.799 RESID 88 (G): CA 45.475 45.475 45.050 0.425 RESID 88 (G): H 8.723 8.723 8.190 0.533 RESID 89 (K): N 122.617 122.617 122.591 0.026 RESID 89 (K): HA 5.050 5.050 4.894 0.156 RESID 89 (K): C 175.900 175.900 175.895 0.005 RESID 89 (K): CA 55.100 55.100 55.616 -0.516 RESID 89 (K): CB 34.705 34.705 33.161 1.544 RESID 89 (K): H 7.883 7.883 7.662 0.221 RESID 90 (L): N 125.886 125.886 125.782 0.104 RESID 90 (L): HA 4.906 4.906 5.314 -0.408 RESID 90 (L): C 176.800 176.800 176.616 0.184 RESID 90 (L): CA 54.128 54.128 54.626 -0.498 RESID 90 (L): CB 42.990 42.990 43.228 -0.238 RESID 90 (L): H 9.062 9.062 8.612 0.450 RESID 91 (V): N 123.500 123.500 117.204 6.296 RESID 91 (V): HA 4.798 4.798 4.744 0.054 RESID 91 (V): C 175.000 175.000 173.494 1.506 RESID 91 (V): CA 61.176 61.176 60.125 1.051 RESID 91 (V): CB 35.762 35.762 35.611 0.151 RESID 91 (V): H 8.791 8.791 8.252 0.539 RESID 92 (V): N 125.622 125.622 118.496 7.126 RESID 92 (V): HA 4.360 4.360 4.616 -0.256 RESID 92 (V): C 172.800 172.800 174.112 -1.312 RESID 92 (V): CA 59.785 59.785 58.685 1.100 RESID 92 (V): CB 35.409 35.409 35.064 0.345 RESID 92 (V): H 8.477 8.477 7.532 0.945 RESID 93 (N): N 124.962 124.962 118.886 6.076 RESID 93 (N): HA 5.363 5.363 5.849 -0.486 RESID 93 (N): C 173.000 173.000 174.159 -1.159 RESID 93 (N): CA 53.380 53.380 52.639 0.741 RESID 93 (N): CB 42.652 42.652 42.917 -0.265 RESID 93 (N): H 8.104 8.104 8.599 -0.495 RESID 94 (F): N 125.723 125.723 120.997 4.726 RESID 94 (F): HA 5.369 5.369 5.120 0.249 RESID 94 (F): CA 53.724 53.724 55.936 -2.212 RESID 94 (F): CB 39.300 39.300 42.388 -3.088 RESID 94 (F): H 9.053 9.053 8.726 0.327 RESID 95 (P): HA 4.339 4.339 4.260 0.079 RESID 95 (P): CA 65.861 65.861 65.166 0.695 RESID 95 (P): CB 30.636 30.636 31.695 -1.059 RESID 96 (N): N 121.150 121.150 112.152 8.998 RESID 96 (N): HA 4.537 4.537 4.756 -0.219 RESID 96 (N): C 173.100 173.100 173.928 -0.828 RESID 96 (N): CA 54.211 54.211 52.437 1.774 RESID 96 (N): CB 39.730 39.730 38.626 1.104 RESID 96 (N): H 7.779 7.779 8.433 -0.654 RESID 97 (Y): N 118.785 118.785 121.766 -2.981 RESID 97 (Y): HA 5.081 5.081 5.390 -0.309 RESID 97 (Y): C 173.100 173.100 173.498 -0.398 RESID 97 (Y): CA 59.513 59.513 57.392 2.121 RESID 97 (Y): CB 43.200 43.200 41.464 1.736 RESID 97 (Y): H 7.914 7.914 8.291 -0.377 RESID 98 (H): N 129.852 129.852 124.459 5.393 RESID 98 (H): HA 5.271 5.271 5.442 -0.171 RESID 98 (H): C 171.800 171.800 172.581 -0.781 RESID 98 (H): CA 54.033 54.033 53.989 0.044 RESID 98 (H): CB 32.630 32.630 33.838 -1.208 RESID 98 (H): H 7.844 7.844 8.481 -0.637 RESID 99 (Q): N 128.968 128.968 122.527 6.441 RESID 99 (Q): HA 5.387 5.387 4.780 0.607 RESID 99 (Q): C 174.800 174.800 173.660 1.140 RESID 99 (Q): CA 54.544 54.544 54.051 0.492 RESID 99 (Q): CB 32.463 32.463 33.523 -1.060 RESID 99 (Q): H 7.985 7.985 7.341 0.644 RESID 100 (T): N 117.419 117.419 114.379 3.040 RESID 100 (T): HA 5.580 5.580 5.163 0.417 RESID 100 (T): C 174.200 174.200 173.325 0.875 RESID 100 (T): CA 59.808 59.808 60.922 -1.114 RESID 100 (T): CB 71.927 71.927 71.731 0.196 RESID 100 (T): H 8.740 8.740 8.721 0.019 RESID 101 (S): N 119.338 119.338 118.397 0.941 RESID 101 (S): HA 5.451 5.451 5.417 0.034 RESID 101 (S): C 172.600 172.600 172.548 0.052 RESID 101 (S): CA 57.920 57.920 57.384 0.536 RESID 101 (S): CB 66.137 66.137 66.339 -0.202 RESID 101 (S): H 8.624 8.624 8.742 -0.118 RESID 102 (E): N 127.385 127.385 120.556 6.829 RESID 102 (E): HA 4.970 4.970 4.980 -0.010 RESID 102 (E): C 172.700 172.700 173.998 -1.298 RESID 102 (E): CA 55.405 55.405 55.532 -0.127 RESID 102 (E): CB 34.797 34.797 32.790 2.007 RESID 102 (E): H 9.138 9.138 9.122 0.016 RESID 103 (I): N 127.226 127.226 121.629 5.597 RESID 103 (I): HA 4.974 4.974 4.415 0.559 RESID 103 (I): C 176.400 176.400 176.009 0.391 RESID 103 (I): CA 57.479 57.479 61.420 -3.941 RESID 103 (I): CB 35.168 35.168 39.347 -4.179 RESID 103 (I): H 8.398 8.398 8.703 -0.305 RESID 104 (V): N 132.916 132.916 128.281 4.635 RESID 104 (V): HA 4.201 4.201 4.437 -0.236 RESID 104 (V): C 177.200 177.200 176.136 1.064 RESID 104 (V): CA 61.414 61.414 61.000 0.414 RESID 104 (V): CB 33.442 33.442 30.856 2.586 RESID 104 (V): H 9.104 9.104 8.984 0.120 RESID 105 (G): N 122.576 122.576 117.432 5.144 RESID 105 (G): C 174.200 174.200 174.585 -0.385 RESID 105 (G): CA 47.818 47.818 46.989 0.829 RESID 105 (G): H 9.235 9.235 8.703 0.532 RESID 106 (D): N 124.955 124.955 125.032 -0.077 RESID 106 (D): HA 4.606 4.606 4.944 -0.338 RESID 106 (D): C 174.000 174.000 175.409 -1.409 RESID 106 (D): CA 54.706 54.706 54.389 0.317 RESID 106 (D): CB 41.696 41.696 41.637 0.059 RESID 106 (D): H 8.664 8.664 8.311 0.353 RESID 107 (K): N 119.046 119.046 119.621 -0.575 RESID 107 (K): HA 5.042 5.042 5.300 -0.258 RESID 107 (K): C 174.200 174.200 175.111 -0.911 RESID 107 (K): CA 54.812 54.812 54.008 0.804 RESID 107 (K): CB 35.448 35.448 34.376 1.072 RESID 107 (K): H 7.757 7.757 7.915 -0.158 RESID 108 (L): N 125.560 125.560 122.755 2.805 RESID 108 (L): HA 4.617 4.617 4.960 -0.343 RESID 108 (L): C 175.100 175.100 175.421 -0.321 RESID 108 (L): CA 54.612 54.612 53.711 0.901 RESID 108 (L): CB 42.900 42.900 43.864 -0.964 RESID 108 (L): H 8.504 8.504 8.795 -0.291 RESID 109 (V): N 134.150 134.150 122.681 11.469 RESID 109 (V): HA 4.699 4.699 4.836 -0.137 RESID 109 (V): C 175.800 175.800 174.269 1.531 RESID 109 (V): CA 62.412 62.412 60.597 1.815 RESID 109 (V): CB 34.000 34.000 35.257 -1.257 RESID 109 (V): H 9.661 9.661 9.025 0.636 RESID 110 (E): N 132.115 132.115 127.355 4.760 RESID 110 (E): HA 5.563 5.563 5.136 0.427 RESID 110 (E): C 175.000 175.000 173.930 1.070 RESID 110 (E): CA 54.517 54.517 55.381 -0.864 RESID 110 (E): CB 34.417 34.417 34.314 0.103 RESID 110 (E): H 9.243 9.243 9.026 0.217 RESID 111 (V): N 128.353 128.353 127.364 0.989 RESID 111 (V): HA 4.678 4.678 5.029 -0.351 RESID 111 (V): C 175.500 175.500 173.307 2.193 RESID 111 (V): CA 62.180 62.180 59.481 2.699 RESID 111 (V): CB 34.272 34.272 35.403 -1.131 RESID 111 (V): H 8.723 8.723 8.669 0.054 RESID 112 (S): N 128.718 128.718 123.748 4.970 RESID 112 (S): HA 5.382 5.382 4.971 0.411 RESID 112 (S): C 172.500 172.500 173.041 -0.541 RESID 112 (S): CA 58.381 58.381 57.627 0.754 RESID 112 (S): CB 66.624 66.624 66.496 0.128 RESID 112 (S): H 9.137 9.137 9.375 -0.238 RESID 113 (T): N 122.067 122.067 118.618 3.449 RESID 113 (T): HA 5.643 5.643 5.643 -0.000 RESID 113 (T): C 174.300 174.300 173.597 0.703 RESID 113 (T): CA 61.834 61.834 62.374 -0.540 RESID 113 (T): CB 72.460 72.460 70.876 1.584 RESID 113 (T): H 9.179 9.179 9.047 0.132 RESID 114 (I): N 130.719 130.719 126.408 4.311 RESID 114 (I): HA 4.560 4.560 4.821 -0.261 RESID 114 (I): C 176.400 176.400 177.051 -0.651 RESID 114 (I): CA 60.737 60.737 59.990 0.747 RESID 114 (I): CB 42.081 42.081 38.257 3.824 RESID 114 (I): H 8.711 8.711 9.286 -0.575 RESID 115 (G): N 118.119 118.119 117.868 0.251 RESID 115 (G): C 175.300 175.300 175.080 0.220 RESID 115 (G): CA 47.792 47.792 45.805 1.987 RESID 115 (G): H 8.419 8.419 9.312 -0.893 RESID 116 (G): N 112.124 112.124 107.235 4.889 RESID 116 (G): C 175.200 175.200 174.143 1.057 RESID 116 (G): CA 45.360 45.360 44.952 0.408 RESID 116 (G): H 8.532 8.532 8.288 0.244 RESID 117 (V): N 127.447 127.447 121.751 5.696 RESID 117 (V): HA 4.217 4.217 4.533 -0.316 RESID 117 (V): C 173.900 173.900 174.476 -0.576 RESID 117 (V): CA 63.006 63.006 60.289 2.717 RESID 117 (V): CB 33.387 33.387 34.329 -0.942 RESID 117 (V): H 8.396 8.396 8.119 0.277 RESID 118 (T): N 126.688 126.688 124.410 2.278 RESID 118 (T): HA 5.305 5.305 5.467 -0.162 RESID 118 (T): C 173.100 173.100 173.249 -0.149 RESID 118 (T): CA 61.985 61.985 60.914 1.071 RESID 118 (T): CB 70.845 70.845 70.917 -0.072 RESID 118 (T): H 8.712 8.712 8.391 0.321 RESID 119 (Y): N 135.210 135.210 127.439 7.771 RESID 119 (Y): HA 4.983 4.983 4.909 0.074 RESID 119 (Y): C 172.900 172.900 173.062 -0.162 RESID 119 (Y): CA 55.429 55.429 55.581 -0.152 RESID 119 (Y): CB 42.139 42.139 41.745 0.394 RESID 119 (Y): H 9.615 9.615 9.127 0.488 RESID 120 (E): N 127.423 127.423 124.283 3.140 RESID 120 (E): HA 5.040 5.040 5.245 -0.205 RESID 120 (E): C 173.100 173.100 173.733 -0.633 RESID 120 (E): CA 53.327 53.327 54.431 -1.104 RESID 120 (E): CB 34.090 34.090 34.075 0.015 RESID 120 (E): H 6.860 6.860 7.268 -0.408 RESID 121 (R): N 125.228 125.228 120.774 4.454 RESID 121 (R): HA 4.712 4.712 4.754 -0.042 RESID 121 (R): C 174.200 174.200 173.348 0.852 RESID 121 (R): CA 55.184 55.184 54.352 0.832 RESID 121 (R): CB 36.024 36.024 34.175 1.849 RESID 121 (R): H 8.895 8.895 8.940 -0.045 RESID 122 (V): N 130.918 130.918 119.963 10.955 RESID 122 (V): HA 4.935 4.935 5.472 -0.537 RESID 122 (V): C 176.400 176.400 174.136 2.264 RESID 122 (V): CA 61.539 61.539 59.733 1.806 RESID 122 (V): CB 33.882 33.882 35.679 -1.797 RESID 122 (V): H 8.855 8.855 8.289 0.566 RESID 123 (S): N 126.358 126.358 118.484 7.874 RESID 123 (S): HA 5.330 5.330 4.882 0.448 RESID 123 (S): C 172.500 172.500 172.043 0.457 RESID 123 (S): CA 57.592 57.592 57.477 0.115 RESID 123 (S): CB 65.772 65.772 65.306 0.466 RESID 123 (S): H 9.642 9.642 8.428 1.214 RESID 124 (K): N 128.123 128.123 122.281 5.842 RESID 124 (K): HA 4.718 4.718 5.064 -0.346 RESID 124 (K): C 175.200 175.200 175.807 -0.607 RESID 124 (K): CA 55.016 55.016 54.666 0.350 RESID 124 (K): CB 33.952 33.952 35.663 -1.710 RESID 124 (K): H 8.846 8.846 8.295 0.551 RESID 125 (R): N 127.454 127.454 124.097 3.357 RESID 125 (R): HA 4.122 4.122 4.915 -0.793 RESID 125 (R): C 176.500 176.500 176.292 0.208 RESID 125 (R): CA 58.097 58.097 55.649 2.448 RESID 125 (R): CB 31.178 31.178 31.892 -0.714 RESID 125 (R): H 9.107 9.107 8.389 0.718 RESID 126 (L): N 131.025 131.025 115.241 15.784 RESID 126 (L): HA 4.393 4.393 4.720 -0.327 RESID 126 (L): C 176.300 176.300 175.115 1.185 RESID 126 (L): CA 54.829 54.829 54.149 0.680 RESID 126 (L): CB 43.716 43.716 42.462 1.254 RESID 126 (L): H 9.229 9.229 8.163 1.066 N HA C CA CB H RESID 3 (T): -4.612 -0.082 -0.492 -0.600 1.158 -0.601 RESID 4 (G): 3.690 ----- -1.585 0.324 ----- 0.607 RESID 5 (K): 1.203 -0.135 0.533 0.595 0.531 0.516 RESID 6 (F): 3.837 0.364 0.315 -1.472 -0.271 0.358 RESID 7 (E): 3.579 0.261 0.029 0.492 1.560 0.565 RESID 8 (M): 3.310 0.111 -1.853 2.390 1.903 -0.177 RESID 9 (E): 3.878 -0.002 1.003 0.682 2.308 1.964 RESID 10 (S): 0.401 0.140 -1.367 -0.412 0.468 0.375 RESID 11 (E): -1.591 0.926 0.241 -2.090 1.036 -0.196 RESID 12 (K): -1.773 0.070 -0.939 1.532 4.206 0.501 RESID 13 (N): -2.218 0.399 -0.153 0.394 -1.067 -0.322 RESID 14 (Y): 5.337 -0.302 -1.446 3.087 2.310 0.395 RESID 15 (D): -0.043 -0.546 0.046 1.315 0.881 0.461 RESID 16 (E): -0.484 -0.180 0.145 0.203 0.332 0.412 RESID 17 (F): -0.599 -0.140 -0.369 0.286 2.130 0.214 RESID 18 (M): 0.345 -0.187 -0.031 -0.071 0.503 -0.307 RESID 19 (K): -2.402 -0.558 0.253 1.145 0.361 -0.542 RESID 20 (L): 4.561 -0.013 -1.222 -0.073 -0.055 -1.094 RESID 21 (L): 3.964 -0.299 -1.071 0.710 0.790 0.220 RESID 22 (G): -0.705 ----- 0.570 0.704 ----- -0.205 RESID 23 (I): 5.412 -0.690 0.060 -1.160 -3.779 -0.082 RESID 24 (S): 5.049 -0.089 0.500 -0.529 0.439 -0.236 RESID 25 (S): 4.984 -0.640 1.067 2.686 -0.896 0.799 RESID 26 (D): -0.654 -0.044 0.633 -0.232 -0.454 -0.109 RESID 27 (V): 7.701 -0.238 -0.451 2.184 -0.403 -0.679 RESID 28 (I): 2.052 -0.244 1.701 0.839 0.771 0.469 RESID 29 (E): -0.485 0.372 0.369 -0.889 0.127 -0.364 RESID 30 (K): 4.443 0.382 0.557 1.703 1.783 0.696 RESID 31 (A): 0.224 0.225 -0.604 -1.592 0.482 0.195 RESID 32 (R): 7.116 0.111 -0.294 0.786 0.665 -0.795 RESID 33 (N): 2.339 -0.091 -3.389 -1.141 -0.470 1.758 RESID 34 (F): 7.240 -0.472 0.467 3.801 1.290 0.883 RESID 35 (K): 14.925 0.222 -1.968 -1.886 -0.117 0.107 RESID 36 (I): 9.728 -0.580 0.780 5.413 0.628 -0.633 RESID 37 (V): 7.685 0.977 -0.023 -0.862 0.957 -0.768 RESID 38 (T): 5.677 0.042 -0.403 1.177 -0.620 0.084 RESID 39 (E): 6.030 0.015 -0.867 -0.453 0.441 0.446 RESID 40 (V): 8.433 0.048 1.412 0.222 -0.483 0.331 RESID 41 (Q): 5.953 -0.486 0.111 0.951 -2.031 0.133 RESID 42 (Q): 7.116 -0.478 0.096 -1.047 -3.063 -0.332 RESID 43 (D): 6.824 -0.131 -0.304 -0.367 0.073 0.347 RESID 44 (G): 4.014 ----- -0.775 1.210 ----- 0.169 RESID 45 (Q): 4.751 0.113 -1.256 -0.812 0.143 0.536 RESID 46 (D): 2.660 0.430 0.210 -0.260 -0.865 0.103 RESID 47 (F): 0.830 -0.113 3.389 0.304 0.403 1.402 RESID 48 (T): 0.140 0.435 1.108 1.472 -1.563 0.225 RESID 49 (W): 4.795 0.264 2.358 2.882 -0.293 1.136 RESID 50 (S): 10.094 1.156 -0.345 0.314 0.560 0.996 RESID 51 (Q): -2.573 0.178 -0.188 2.553 -3.568 0.616 RESID 52 (H): 4.803 0.209 -0.867 0.760 -1.688 0.480 RESID 53 (Y): 0.008 0.754 -3.661 -1.246 2.335 -0.505 RESID 54 (S): 1.633 -1.597 -1.770 -0.232 0.471 -0.158 RESID 55 (G): 6.768 ----- 0.236 1.075 ----- 0.620 RESID 56 (G): 0.818 ----- 0.967 1.677 ----- 0.082 RESID 57 (H): -0.807 -0.263 0.738 1.880 -1.821 -1.420 RESID 58 (T): -0.664 0.227 0.236 1.236 1.972 0.628 RESID 59 (M): 7.052 0.053 0.117 2.073 0.699 0.012 RESID 60 (T): 10.801 0.119 -0.976 1.896 -0.295 0.503 RESID 61 (N): 6.159 -0.302 -1.472 0.303 3.150 -0.122 RESID 62 (K): 1.800 0.587 -0.078 -0.462 0.616 0.914 RESID 63 (F): -2.547 0.055 -1.032 0.205 0.393 0.482 RESID 64 (T): 3.811 0.905 0.703 -1.562 2.967 -0.318 RESID 65 (V): 4.603 0.296 -0.541 0.897 -0.213 0.601 RESID 66 (G): -1.298 ----- -0.109 0.138 ----- 0.582 RESID 67 (K): 3.205 0.039 0.357 -0.278 0.562 0.404 RESID 68 (E): 8.050 -0.537 0.389 3.233 -1.011 0.251 RESID 69 (S): 11.876 0.814 -2.342 -1.669 4.929 0.401 RESID 70 (N): 10.295 0.079 0.170 0.899 -1.699 0.452 RESID 71 (I): 8.860 -0.160 -0.735 -2.554 -2.697 1.984 RESID 72 (Q): 2.934 0.217 1.464 0.626 -1.500 0.694 RESID 73 (T): 1.115 -0.020 1.879 0.774 -0.201 0.179 RESID 74 (M): 4.849 -0.200 0.124 2.318 1.831 0.500 RESID 75 (G): 2.749 ----- -0.322 0.385 ----- 0.113 RESID 76 (G): 2.786 ----- 0.282 0.887 ----- 0.030 RESID 77 (K): 2.732 0.149 -0.750 -0.409 -0.215 -0.571 RESID 78 (T): -0.885 0.559 -0.875 -1.940 1.172 0.207 RESID 79 (F): 4.420 -0.026 -2.303 0.390 -1.568 0.797 RESID 80 (K): -0.383 0.496 1.178 -0.534 3.183 -0.364 RESID 81 (A): -0.472 0.038 0.188 0.359 2.389 1.562 RESID 82 (T): 1.833 -0.151 -1.677 -0.351 -0.176 0.245 RESID 83 (V): 5.414 -0.698 -0.140 1.116 1.002 1.716 RESID 84 (Q): 1.747 0.009 -0.083 0.629 -0.775 -0.470 RESID 85 (M): 2.376 0.550 -0.130 -0.061 2.616 -0.022 RESID 86 (E): 7.245 0.347 -0.715 -1.560 2.980 0.554 RESID 87 (G): 6.589 ----- 0.612 2.498 ----- 0.628 RESID 88 (G): 6.680 ----- -1.799 0.425 ----- 0.533 RESID 89 (K): 0.026 0.156 0.005 -0.516 1.544 0.221 RESID 90 (L): 0.104 -0.408 0.184 -0.498 -0.238 0.450 RESID 91 (V): 6.296 0.054 1.506 1.051 0.151 0.539 RESID 92 (V): 7.126 -0.256 -1.312 1.100 0.345 0.945 RESID 93 (N): 6.076 -0.486 -1.159 0.741 -0.265 -0.495 RESID 94 (F): 4.726 0.249 ----- -2.212 -3.088 0.327 RESID 95 (P): ----- 0.079 ----- 0.695 -1.059 ----- RESID 96 (N): 8.998 -0.219 -0.828 1.774 1.104 -0.654 RESID 97 (Y): -2.981 -0.309 -0.398 2.121 1.736 -0.377 RESID 98 (H): 5.393 -0.171 -0.781 0.044 -1.208 -0.637 RESID 99 (Q): 6.441 0.607 1.140 0.492 -1.060 0.644 RESID 100 (T): 3.040 0.417 0.875 -1.114 0.196 0.019 RESID 101 (S): 0.941 0.034 0.052 0.536 -0.202 -0.118 RESID 102 (E): 6.829 -0.010 -1.298 -0.127 2.007 0.016 RESID 103 (I): 5.597 0.559 0.391 -3.941 -4.179 -0.305 RESID 104 (V): 4.635 -0.236 1.064 0.414 2.586 0.120 RESID 105 (G): 5.144 ----- -0.385 0.829 ----- 0.532 RESID 106 (D): -0.077 -0.338 -1.409 0.317 0.059 0.353 RESID 107 (K): -0.575 -0.258 -0.911 0.804 1.072 -0.158 RESID 108 (L): 2.805 -0.343 -0.321 0.901 -0.964 -0.291 RESID 109 (V): 11.469 -0.137 1.531 1.815 -1.257 0.636 RESID 110 (E): 4.760 0.427 1.070 -0.864 0.103 0.217 RESID 111 (V): 0.989 -0.351 2.193 2.699 -1.131 0.054 RESID 112 (S): 4.970 0.411 -0.541 0.754 0.128 -0.238 RESID 113 (T): 3.449 -0.000 0.703 -0.540 1.584 0.132 RESID 114 (I): 4.311 -0.261 -0.651 0.747 3.824 -0.575 RESID 115 (G): 0.251 ----- 0.220 1.987 ----- -0.893 RESID 116 (G): 4.889 ----- 1.057 0.408 ----- 0.244 RESID 117 (V): 5.696 -0.316 -0.576 2.717 -0.942 0.277 RESID 118 (T): 2.278 -0.162 -0.149 1.071 -0.072 0.321 RESID 119 (Y): 7.771 0.074 -0.162 -0.152 0.394 0.488 RESID 120 (E): 3.140 -0.205 -0.633 -1.104 0.015 -0.408 RESID 121 (R): 4.454 -0.042 0.852 0.832 1.849 -0.045 RESID 122 (V): 10.955 -0.537 2.264 1.806 -1.797 0.566 RESID 123 (S): 7.874 0.448 0.457 0.115 0.466 1.214 RESID 124 (K): 5.842 -0.346 -0.607 0.350 -1.710 0.551 RESID 125 (R): 3.357 -0.793 0.208 2.448 -0.714 0.718 RESID 126 (L): 15.784 -0.327 1.185 0.680 1.254 1.066 DATA CS_STAT_INFO N RMS: 5.350 ppm Count: 124 Average Difference: -3.811 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 138 Average Difference: -0.031 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 123 Average Difference: 0.106 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 125 Average Difference: -0.501 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 112 Average Difference: -0.269 +/- 1.615 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 124 Average Difference: -0.231 +/- 0.593 ppm