For BMRB entry 25762: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 119.645 2.095 RESID 2 (K): CA 56.298 56.298 56.347 -0.049 RESID 2 (K): CB 33.384 33.384 32.891 0.493 RESID 2 (K): H 8.229 8.229 8.173 0.056 RESID 6 (P): HA 4.400 4.400 4.452 -0.052 RESID 6 (P): C 176.964 176.964 176.466 0.498 RESID 6 (P): CA 63.200 63.200 63.007 0.193 RESID 6 (P): CB 32.100 32.100 32.393 -0.293 RESID 7 (E): N 122.285 122.285 119.746 2.539 RESID 7 (E): HA 4.260 4.260 4.168 0.092 RESID 7 (E): C 176.226 176.226 175.626 0.600 RESID 7 (E): CA 56.493 56.493 56.626 -0.133 RESID 7 (E): CB 30.610 30.610 30.039 0.571 RESID 7 (E): H 8.551 8.551 8.534 0.017 RESID 8 (K): N 122.572 122.572 125.111 -2.539 RESID 8 (K): HA 4.310 4.310 4.427 -0.117 RESID 8 (K): C 176.541 176.541 176.523 0.018 RESID 8 (K): CA 56.440 56.440 55.766 0.674 RESID 8 (K): CB 33.195 33.195 33.320 -0.125 RESID 8 (K): H 8.346 8.346 8.333 0.013 RESID 9 (K): N 123.843 123.843 121.769 2.074 RESID 9 (K): HA 4.330 4.330 4.237 0.093 RESID 9 (K): C 176.390 176.390 176.112 0.278 RESID 9 (K): CA 56.537 56.537 56.112 0.425 RESID 9 (K): CB 33.160 33.160 32.493 0.667 RESID 9 (K): H 8.505 8.505 8.317 0.188 RESID 10 (V): N 123.043 123.043 121.852 1.191 RESID 10 (V): HA 4.080 4.080 4.277 -0.197 RESID 10 (V): C 175.887 175.887 175.091 0.796 RESID 10 (V): CA 62.159 62.159 61.565 0.594 RESID 10 (V): CB 33.080 33.080 33.559 -0.479 RESID 10 (V): H 8.206 8.206 8.324 -0.118 RESID 11 (K): N 126.952 126.952 125.910 1.042 RESID 11 (K): HA 4.320 4.320 4.606 -0.285 RESID 11 (K): C 176.257 176.257 175.668 0.589 RESID 11 (K): CA 56.085 56.085 55.470 0.615 RESID 11 (K): CB 33.320 33.320 33.789 -0.469 RESID 11 (K): H 8.433 8.433 8.486 -0.053 RESID 12 (K): N 125.023 125.023 122.777 2.246 RESID 12 (K): HA 4.260 4.260 4.354 -0.094 RESID 12 (K): C 176.306 176.306 175.909 0.397 RESID 12 (K): CA 56.605 56.605 56.401 0.204 RESID 12 (K): CB 33.443 33.443 32.933 0.510 RESID 12 (K): H 8.446 8.446 8.488 -0.042 RESID 13 (S): N 117.836 117.836 114.093 3.743 RESID 13 (S): HA 4.460 4.460 4.213 0.247 RESID 13 (S): C 174.456 174.456 172.853 1.603 RESID 13 (S): CA 57.950 57.950 58.165 -0.215 RESID 13 (S): CB 64.048 64.048 62.783 1.265 RESID 13 (S): H 8.353 8.353 8.479 -0.126 RESID 14 (D): N 124.256 124.256 118.701 5.555 RESID 14 (D): HA 4.570 4.570 4.557 0.013 RESID 14 (D): C 175.559 175.559 175.700 -0.141 RESID 14 (D): CA 54.045 54.045 54.291 -0.246 RESID 14 (D): CB 41.037 41.037 42.234 -1.197 RESID 14 (D): H 8.479 8.479 7.885 0.594 RESID 15 (C): N 117.954 117.954 121.767 -3.813 RESID 15 (C): HA 4.650 4.650 4.581 0.069 RESID 15 (C): C 175.354 175.354 174.673 0.681 RESID 15 (C): CA 55.413 55.413 59.002 -3.589 RESID 15 (C): CB 43.497 43.497 28.555 14.941 RESID 15 (C): H 7.901 7.901 8.787 -0.886 RESID 16 (G): N 112.694 112.694 107.425 5.269 RESID 16 (G): C 172.300 172.300 171.384 0.916 RESID 16 (G): CA 44.224 44.224 44.751 -0.527 RESID 16 (G): H 8.447 8.447 7.833 0.614 RESID 17 (E): N 118.500 118.500 118.633 -0.133 RESID 17 (E): HA 4.090 4.090 4.163 -0.073 RESID 17 (E): C 177.571 177.571 176.051 1.520 RESID 17 (E): CA 55.900 55.900 54.825 1.075 RESID 17 (E): CB 30.500 30.500 31.158 -0.658 RESID 17 (E): H 8.250 8.250 8.378 -0.128 RESID 18 (W): N 122.718 122.718 121.094 1.624 RESID 18 (W): HA 4.040 4.040 4.250 -0.210 RESID 18 (W): C 176.310 176.310 176.557 -0.247 RESID 18 (W): CA 58.515 58.515 57.761 0.754 RESID 18 (W): CB 30.365 30.365 29.193 1.172 RESID 18 (W): H 8.319 8.319 8.263 0.056 RESID 19 (Q): N 123.305 123.305 121.619 1.686 RESID 19 (Q): HA 4.530 4.530 4.538 -0.008 RESID 19 (Q): C 175.571 175.571 175.176 0.395 RESID 19 (Q): CA 54.186 54.186 54.184 0.002 RESID 19 (Q): CB 29.897 29.897 29.653 0.244 RESID 19 (Q): H 9.140 9.140 8.958 0.182 RESID 20 (W): N 125.311 125.311 125.959 -0.648 RESID 20 (W): HA 5.290 5.290 4.773 0.517 RESID 20 (W): C 177.596 177.596 176.696 0.900 RESID 20 (W): CA 56.651 56.651 56.580 0.071 RESID 20 (W): CB 32.720 32.720 30.590 2.130 RESID 20 (W): H 8.783 8.783 8.663 0.120 RESID 21 (S): N 120.041 120.041 117.775 2.266 RESID 21 (S): HA 4.440 4.440 4.914 -0.474 RESID 21 (S): C 173.795 173.795 173.932 -0.137 RESID 21 (S): CA 57.292 57.292 57.399 -0.107 RESID 21 (S): CB 65.435 65.435 63.924 1.511 RESID 21 (S): H 9.173 9.173 8.948 0.225 RESID 22 (V): N 115.336 115.336 118.754 -3.418 RESID 22 (V): HA 4.130 4.130 4.297 -0.167 RESID 22 (V): C 175.183 175.183 175.434 -0.251 RESID 22 (V): CA 62.008 62.008 61.402 0.606 RESID 22 (V): CB 32.859 32.859 32.942 -0.083 RESID 22 (V): H 8.099 8.099 8.217 -0.118 RESID 23 (C): N 122.154 122.154 124.308 -2.154 RESID 23 (C): HA 4.330 4.330 4.304 0.026 RESID 23 (C): C 173.335 173.335 175.384 -2.049 RESID 23 (C): CA 56.598 56.598 59.292 -2.694 RESID 23 (C): CB 42.166 42.166 25.761 16.405 RESID 23 (C): H 8.433 8.433 8.432 0.001 RESID 24 (V): N 133.008 133.008 130.768 2.240 RESID 24 (V): HA 4.260 4.260 4.448 -0.188 RESID 24 (V): CA 59.409 59.409 59.778 -0.368 RESID 24 (V): CB 33.572 33.572 32.586 0.986 RESID 24 (V): H 8.790 8.790 8.519 0.271 RESID 25 (P): HA 4.380 4.380 4.390 -0.010 RESID 25 (P): C 176.853 176.853 178.087 -1.234 RESID 25 (P): CA 62.700 62.700 64.723 -2.023 RESID 25 (P): CB 31.600 31.600 32.311 -0.711 RESID 26 (T): N 121.729 121.729 110.330 11.399 RESID 26 (T): HA 3.970 3.970 3.937 0.033 RESID 26 (T): C 174.891 174.891 174.364 0.527 RESID 26 (T): CA 65.598 65.598 63.223 2.375 RESID 26 (T): CB 69.136 69.136 68.023 1.113 RESID 26 (T): H 9.199 9.199 8.134 1.065 RESID 27 (S): N 115.495 115.495 116.877 -1.382 RESID 27 (S): HA 4.590 4.590 4.195 0.395 RESID 27 (S): C 173.700 173.700 173.653 0.047 RESID 27 (S): CA 57.326 57.326 59.731 -2.405 RESID 27 (S): CB 64.749 64.749 63.172 1.577 RESID 27 (S): H 8.676 8.676 8.075 0.601 RESID 28 (G): N 111.492 111.492 114.172 -2.680 RESID 28 (G): C 173.803 173.803 173.291 0.512 RESID 28 (G): CA 45.965 45.965 45.079 0.886 RESID 28 (G): H 8.482 8.482 8.483 -0.001 RESID 29 (D): N 118.893 118.893 120.255 -1.362 RESID 29 (D): HA 4.750 4.750 4.386 0.364 RESID 29 (D): C 175.806 175.806 175.989 -0.183 RESID 29 (D): CA 53.476 53.476 55.380 -1.904 RESID 29 (D): CB 42.140 42.140 39.851 2.289 RESID 29 (D): H 8.412 8.412 8.613 -0.201 RESID 30 (C): N 113.937 113.937 114.086 -0.149 RESID 30 (C): HA 3.840 3.840 4.232 -0.392 RESID 30 (C): C 170.767 170.767 174.373 -3.606 RESID 30 (C): CA 56.060 56.060 59.233 -3.174 RESID 30 (C): CB 47.900 47.900 25.735 22.165 RESID 30 (C): H 7.983 7.983 8.415 -0.432 RESID 31 (G): N 110.972 110.972 110.104 0.868 RESID 31 (G): C 173.804 173.804 173.151 0.653 RESID 31 (G): CA 44.043 44.043 44.288 -0.245 RESID 31 (G): H 9.376 9.376 8.115 1.261 RESID 32 (L): N 123.077 123.077 124.631 -1.554 RESID 32 (L): HA 4.440 4.440 4.219 0.221 RESID 32 (L): C 177.802 177.802 176.831 0.971 RESID 32 (L): CA 55.904 55.904 55.840 0.064 RESID 32 (L): CB 42.825 42.825 43.358 -0.534 RESID 32 (L): H 8.493 8.493 8.623 -0.130 RESID 33 (G): N 110.436 110.436 109.002 1.434 RESID 33 (G): C 174.279 174.279 172.713 1.566 RESID 33 (G): CA 45.930 45.930 44.312 1.618 RESID 33 (G): H 8.658 8.658 7.996 0.662 RESID 34 (T): N 113.118 113.118 111.412 1.706 RESID 34 (T): HA 5.166 5.166 5.088 0.078 RESID 34 (T): C 173.246 173.246 173.028 0.218 RESID 34 (T): CA 60.776 60.776 60.488 0.288 RESID 34 (T): CB 72.892 72.892 72.055 0.837 RESID 34 (T): H 8.040 8.040 8.204 -0.164 RESID 35 (R): N 120.371 120.371 122.542 -2.171 RESID 35 (R): HA 4.980 4.980 4.837 0.143 RESID 35 (R): C 173.802 173.802 173.839 -0.037 RESID 35 (R): CA 54.100 54.100 54.816 -0.716 RESID 35 (R): CB 33.790 33.790 34.560 -0.770 RESID 35 (R): H 9.104 9.104 9.263 -0.159 RESID 36 (E): N 122.259 122.259 124.888 -2.629 RESID 36 (E): HA 5.160 5.160 5.260 -0.100 RESID 36 (E): C 175.960 175.960 175.127 0.833 RESID 36 (E): CA 55.209 55.209 54.597 0.612 RESID 36 (E): CB 32.652 32.652 32.779 -0.127 RESID 36 (E): H 8.750 8.750 8.772 -0.022 RESID 37 (G): N 116.895 116.895 110.614 6.281 RESID 37 (G): C 173.097 173.097 172.685 0.412 RESID 37 (G): CA 44.195 44.195 44.038 0.157 RESID 37 (G): H 9.479 9.479 9.059 0.420 RESID 38 (T): N 114.848 114.848 113.209 1.639 RESID 38 (T): HA 5.540 5.540 5.462 0.078 RESID 38 (T): C 173.004 173.004 172.681 0.323 RESID 38 (T): CA 59.751 59.751 60.027 -0.276 RESID 38 (T): CB 72.666 72.666 72.147 0.520 RESID 38 (T): H 8.485 8.485 8.339 0.146 RESID 39 (R): N 119.072 119.072 121.143 -2.071 RESID 39 (R): HA 4.640 4.640 4.490 0.150 RESID 39 (R): C 174.649 174.649 173.847 0.802 RESID 39 (R): CA 54.587 54.587 54.895 -0.308 RESID 39 (R): CB 33.285 33.285 33.708 -0.423 RESID 39 (R): H 8.231 8.231 9.139 -0.908 RESID 40 (T): N 111.009 111.009 114.670 -3.661 RESID 40 (T): HA 4.440 4.440 5.456 -1.016 RESID 40 (T): C 173.890 173.890 174.818 -0.928 RESID 40 (T): CA 60.431 60.431 59.771 0.660 RESID 40 (T): CB 71.163 71.163 71.352 -0.189 RESID 40 (T): H 8.097 8.097 8.052 0.045 RESID 41 (G): N 110.094 110.094 108.441 1.653 RESID 41 (G): C 174.489 174.489 175.042 -0.553 RESID 41 (G): CA 45.487 45.487 43.344 2.143 RESID 41 (G): H 8.146 8.146 8.348 -0.202 RESID 42 (A): N 130.030 130.030 121.411 8.619 RESID 42 (A): HA 4.150 4.150 4.259 -0.109 RESID 42 (A): C 179.063 179.063 178.229 0.834 RESID 42 (A): CA 54.737 54.737 54.038 0.700 RESID 42 (A): CB 19.258 19.258 19.360 -0.102 RESID 42 (A): H 8.844 8.844 8.298 0.546 RESID 43 (E): N 116.721 116.721 114.599 2.122 RESID 43 (E): HA 4.350 4.350 4.333 0.017 RESID 43 (E): C 175.825 175.825 175.753 0.072 RESID 43 (E): CA 54.964 54.964 55.547 -0.583 RESID 43 (E): CB 29.372 29.372 28.830 0.542 RESID 43 (E): H 9.070 9.070 8.050 1.020 RESID 44 (C): N 120.031 120.031 116.344 3.687 RESID 44 (C): C 174.887 174.887 173.756 1.131 RESID 44 (C): CA 55.287 55.287 58.858 -3.571 RESID 44 (C): CB 41.215 41.215 24.610 16.605 RESID 44 (C): H 7.427 7.427 7.679 -0.252 RESID 45 (K): N 127.192 127.192 119.360 7.832 RESID 45 (K): HA 4.220 4.220 4.182 0.038 RESID 45 (K): C 176.464 176.464 176.856 -0.392 RESID 45 (K): CA 57.793 57.793 56.241 1.552 RESID 45 (K): CB 32.251 32.251 32.914 -0.663 RESID 45 (K): H 8.655 8.655 7.911 0.744 RESID 46 (Q): N 119.454 119.454 122.267 -2.813 RESID 46 (Q): HA 4.690 4.690 4.489 0.201 RESID 46 (Q): C 175.524 175.524 175.390 0.134 RESID 46 (Q): CA 55.759 55.759 55.351 0.408 RESID 46 (Q): CB 29.672 29.672 29.158 0.514 RESID 46 (Q): H 7.831 7.831 8.561 -0.730 RESID 47 (T): N 116.122 116.122 121.829 -5.707 RESID 47 (T): HA 4.701 4.701 4.537 0.164 RESID 47 (T): C 173.458 173.458 173.078 0.380 RESID 47 (T): CA 61.693 61.693 62.650 -0.957 RESID 47 (T): CB 69.773 69.773 69.014 0.758 RESID 47 (T): H 8.633 8.633 8.690 -0.057 RESID 48 (M): N 121.378 121.378 122.120 -0.742 RESID 48 (M): HA 5.610 5.610 5.498 0.112 RESID 48 (M): C 174.850 174.850 174.593 0.257 RESID 48 (M): CA 55.321 55.321 54.408 0.913 RESID 48 (M): CB 36.529 36.529 37.477 -0.949 RESID 48 (M): H 7.838 7.838 8.769 -0.931 RESID 49 (K): N 123.748 123.748 121.051 2.697 RESID 49 (K): HA 4.560 4.560 4.864 -0.304 RESID 49 (K): C 173.773 173.773 174.605 -0.832 RESID 49 (K): CA 55.899 55.899 56.242 -0.344 RESID 49 (K): CB 36.032 36.032 36.762 -0.730 RESID 49 (K): H 8.539 8.539 9.236 -0.697 RESID 50 (T): N 117.276 117.276 120.997 -3.721 RESID 50 (T): HA 5.330 5.330 5.129 0.201 RESID 50 (T): C 174.047 174.047 173.887 0.160 RESID 50 (T): CA 61.169 61.169 61.330 -0.161 RESID 50 (T): CB 71.019 71.019 70.332 0.687 RESID 50 (T): H 8.416 8.416 8.489 -0.073 RESID 51 (Q): N 123.996 123.996 123.587 0.409 RESID 51 (Q): HA 4.680 4.680 4.828 -0.148 RESID 51 (Q): C 174.453 174.453 174.321 0.132 RESID 51 (Q): CA 54.079 54.079 54.290 -0.211 RESID 51 (Q): CB 34.352 34.352 33.029 1.323 RESID 51 (Q): H 9.034 9.034 9.118 -0.084 RESID 52 (R): N 124.759 124.759 121.091 3.668 RESID 52 (R): HA 4.600 4.600 5.001 -0.401 RESID 52 (R): C 174.978 174.978 175.564 -0.586 RESID 52 (R): CA 56.600 56.600 55.239 1.361 RESID 52 (R): CB 30.812 30.812 31.083 -0.271 RESID 52 (R): H 8.520 8.520 8.546 -0.026 RESID 53 (C): N 120.158 120.158 123.727 -3.569 RESID 53 (C): HA 4.130 4.130 4.761 -0.631 RESID 53 (C): C 170.755 170.755 174.796 -4.041 RESID 53 (C): CA 54.574 54.574 57.770 -3.196 RESID 53 (C): CB 47.178 47.178 29.050 18.128 RESID 53 (C): H 8.167 8.167 8.645 -0.478 RESID 54 (K): N 120.283 120.283 120.602 -0.319 RESID 54 (K): HA 4.840 4.840 4.502 0.338 RESID 54 (K): C 175.166 175.166 175.529 -0.363 RESID 54 (K): CA 55.611 55.611 55.592 0.019 RESID 54 (K): CB 36.066 36.066 33.138 2.929 RESID 54 (K): H 8.489 8.489 8.321 0.168 RESID 55 (I): N 126.794 126.794 123.346 3.448 RESID 55 (I): HA 4.600 4.600 4.555 0.045 RESID 55 (I): CA 57.299 57.299 57.886 -0.587 RESID 55 (I): CB 41.759 41.759 39.739 2.019 RESID 55 (I): H 8.673 8.673 8.369 0.304 RESID 56 (P): HA 4.360 4.360 4.463 -0.103 RESID 56 (P): C 176.748 176.748 175.337 1.411 RESID 56 (P): CA 63.790 63.790 62.733 1.057 RESID 56 (P): CB 32.200 32.200 32.271 -0.071 RESID 57 (C): N 121.411 121.411 122.435 -1.024 RESID 57 (C): HA 4.160 4.160 4.731 -0.571 RESID 57 (C): C 174.867 174.867 174.989 -0.122 RESID 57 (C): CA 54.490 54.490 57.178 -2.688 RESID 57 (C): CB 43.090 43.090 30.226 12.864 RESID 57 (C): H 8.782 8.782 8.141 0.641 RESID 58 (N): N 120.918 120.918 121.049 -0.131 RESID 58 (N): HA 4.620 4.620 4.614 0.006 RESID 58 (N): C 175.129 175.129 175.052 0.077 RESID 58 (N): CA 53.832 53.832 53.614 0.218 RESID 58 (N): CB 38.634 38.634 38.971 -0.337 RESID 58 (N): H 8.551 8.551 8.658 -0.107 RESID 59 (W): N 121.791 121.791 119.369 2.422 RESID 59 (W): HA 4.604 4.604 4.276 0.328 RESID 59 (W): C 176.374 176.374 175.995 0.379 RESID 59 (W): CA 57.605 57.605 57.330 0.275 RESID 59 (W): CB 29.487 29.487 27.490 1.997 RESID 59 (W): H 8.010 8.010 7.980 0.030 RESID 60 (K): N 122.289 122.289 123.161 -0.872 RESID 60 (K): HA 4.070 4.070 4.216 -0.146 RESID 60 (K): C 176.685 176.685 177.475 -0.790 RESID 60 (K): CA 56.926 56.926 56.241 0.685 RESID 60 (K): CB 32.877 32.877 32.959 -0.082 RESID 60 (K): H 7.751 7.751 8.085 -0.334 RESID 61 (K): N 121.691 121.691 118.540 3.151 RESID 61 (K): HA 4.160 4.160 4.071 0.089 RESID 61 (K): C 176.731 176.731 175.309 1.422 RESID 61 (K): CA 56.804 56.804 56.706 0.098 RESID 61 (K): CB 32.910 32.910 30.714 2.196 RESID 61 (K): H 7.963 7.963 8.584 -0.621 RESID 62 (Q): N 120.611 120.611 119.533 1.078 RESID 62 (Q): HA 4.240 4.240 4.551 -0.311 RESID 62 (Q): C 175.696 175.696 174.517 1.179 RESID 62 (Q): CA 56.416 56.416 55.061 1.355 RESID 62 (Q): CB 29.722 29.722 29.738 -0.016 RESID 62 (Q): H 8.177 8.177 7.521 0.656 RESID 63 (F): N 119.964 119.964 120.903 -0.939 RESID 63 (F): HA 4.750 4.750 4.519 0.231 RESID 63 (F): C 175.958 175.958 174.769 1.189 RESID 63 (F): CA 57.339 57.339 57.784 -0.445 RESID 63 (F): CB 39.813 39.813 39.401 0.412 RESID 63 (F): H 7.990 7.990 9.019 -1.029 RESID 64 (G): N 110.674 110.674 105.863 4.811 RESID 64 (G): C 174.297 174.297 172.735 1.562 RESID 64 (G): CA 45.306 45.306 45.218 0.088 RESID 64 (G): H 8.427 8.427 7.548 0.879 RESID 65 (A): N 124.213 124.213 126.768 -2.555 RESID 65 (A): HA 4.260 4.260 4.670 -0.410 RESID 65 (A): C 178.028 178.028 178.383 -0.355 RESID 65 (A): CA 53.400 53.400 52.511 0.889 RESID 65 (A): CB 19.372 19.372 19.499 -0.127 RESID 65 (A): H 8.316 8.316 8.517 -0.201 RESID 66 (E): N 117.489 117.489 118.162 -0.673 RESID 66 (E): HA 4.240 4.240 4.572 -0.332 RESID 66 (E): C 175.127 175.127 176.129 -1.002 RESID 66 (E): CA 57.205 57.205 55.775 1.430 RESID 66 (E): CB 29.924 29.924 30.226 -0.302 RESID 66 (E): H 8.697 8.697 8.610 0.087 RESID 67 (C): N 119.305 119.305 118.419 0.886 RESID 67 (C): HA 4.310 4.310 4.461 -0.151 RESID 67 (C): C 172.436 172.436 174.465 -2.029 RESID 67 (C): CA 53.300 53.300 58.224 -4.924 RESID 67 (C): CB 41.122 41.122 28.657 12.466 RESID 67 (C): H 7.758 7.758 7.905 -0.147 RESID 68 (K): N 123.248 123.248 121.404 1.844 RESID 68 (K): HA 4.680 4.680 4.716 -0.036 RESID 68 (K): C 174.804 174.804 174.460 0.344 RESID 68 (K): CA 54.009 54.009 55.883 -1.874 RESID 68 (K): CB 33.651 33.651 34.911 -1.260 RESID 68 (K): H 8.174 8.174 8.678 -0.504 RESID 69 (Y): N 122.635 122.635 123.937 -1.302 RESID 69 (Y): HA 4.410 4.410 5.204 -0.794 RESID 69 (Y): C 174.602 174.602 174.117 0.485 RESID 69 (Y): CA 58.204 58.204 57.382 0.822 RESID 69 (Y): CB 42.100 42.100 41.980 0.120 RESID 69 (Y): H 8.769 8.769 8.760 0.009 RESID 70 (Q): N 120.984 120.984 125.411 -4.427 RESID 70 (Q): HA 4.590 4.590 4.691 -0.101 RESID 70 (Q): C 175.634 175.634 174.187 1.447 RESID 70 (Q): CA 54.108 54.108 53.894 0.214 RESID 70 (Q): CB 29.900 29.900 31.945 -2.046 RESID 70 (Q): H 8.573 8.573 8.021 0.552 RESID 71 (F): N 127.389 127.389 124.936 2.453 RESID 71 (F): HA 4.970 4.970 5.126 -0.156 RESID 71 (F): C 177.149 177.149 175.913 1.236 RESID 71 (F): CA 58.976 58.976 57.332 1.644 RESID 71 (F): CB 40.837 40.837 39.837 1.000 RESID 71 (F): H 9.255 9.255 8.845 0.410 RESID 72 (Q): N 121.514 121.514 123.662 -2.148 RESID 72 (Q): HA 4.440 4.440 4.915 -0.475 RESID 72 (Q): C 176.721 176.721 173.749 2.972 RESID 72 (Q): CA 54.707 54.707 53.868 0.839 RESID 72 (Q): CB 29.983 29.983 32.939 -2.956 RESID 72 (Q): H 8.273 8.273 9.345 -1.072 RESID 73 (A): N 122.414 122.414 123.821 -1.407 RESID 73 (A): HA 4.220 4.220 4.684 -0.464 RESID 73 (A): C 178.776 178.776 176.162 2.614 RESID 73 (A): CA 52.751 52.751 52.202 0.549 RESID 73 (A): CB 19.559 19.559 19.459 0.100 RESID 73 (A): H 8.293 8.293 8.600 -0.307 RESID 74 (W): N 120.412 120.412 125.955 -5.543 RESID 74 (W): HA 4.260 4.260 4.530 -0.270 RESID 74 (W): C 178.290 178.290 175.895 2.395 RESID 74 (W): CA 58.982 58.982 57.963 1.019 RESID 74 (W): CB 30.633 30.633 29.791 0.842 RESID 74 (W): H 8.136 8.136 8.636 -0.500 RESID 75 (G): N 109.881 109.881 107.746 2.135 RESID 75 (G): C 177.700 177.700 172.338 5.362 RESID 75 (G): CA 44.287 44.287 44.501 -0.214 RESID 75 (G): H 8.763 8.763 7.642 1.121 RESID 76 (E): N 116.900 116.900 122.936 -6.036 RESID 76 (E): HA 4.230 4.230 4.460 -0.230 RESID 76 (E): C 177.770 177.770 176.922 0.848 RESID 76 (E): CA 55.700 55.700 54.943 0.757 RESID 76 (E): CB 30.600 30.600 31.368 -0.768 RESID 76 (E): H 8.400 8.400 8.430 -0.030 RESID 77 (C): N 121.846 121.846 124.880 -3.034 RESID 77 (C): HA 4.150 4.150 4.187 -0.037 RESID 77 (C): C 174.117 174.117 175.175 -1.058 RESID 77 (C): CA 56.706 56.706 59.440 -2.734 RESID 77 (C): CB 41.056 41.056 26.849 14.207 RESID 77 (C): H 8.980 8.980 8.862 0.118 RESID 78 (D): N 131.728 131.728 129.125 2.603 RESID 78 (D): HA 3.370 3.370 4.780 -1.410 RESID 78 (D): C 176.890 176.890 176.493 0.397 RESID 78 (D): CA 53.492 53.492 53.979 -0.487 RESID 78 (D): CB 41.819 41.819 42.023 -0.204 RESID 78 (D): H 8.279 8.279 8.769 -0.490 RESID 79 (L): N 127.191 127.191 127.496 -0.305 RESID 79 (L): HA 3.990 3.990 4.154 -0.164 RESID 79 (L): C 178.627 178.627 177.913 0.714 RESID 79 (L): CA 57.179 57.179 57.293 -0.114 RESID 79 (L): CB 41.642 41.642 41.770 -0.128 RESID 79 (L): H 8.763 8.763 8.502 0.261 RESID 80 (N): N 116.238 116.238 116.965 -0.727 RESID 80 (N): HA 4.590 4.590 4.625 -0.035 RESID 80 (N): C 176.905 176.905 176.727 0.178 RESID 80 (N): CA 55.800 55.800 55.163 0.637 RESID 80 (N): CB 39.151 39.151 38.388 0.763 RESID 80 (N): H 8.746 8.746 8.286 0.460 RESID 81 (T): N 108.459 108.459 110.017 -1.558 RESID 81 (T): HA 4.240 4.240 4.427 -0.187 RESID 81 (T): C 174.727 174.727 174.578 0.149 RESID 81 (T): CA 61.540 61.540 61.248 0.292 RESID 81 (T): CB 70.900 70.900 69.588 1.312 RESID 81 (T): H 7.666 7.666 8.194 -0.528 RESID 82 (A): N 122.870 122.870 122.163 0.707 RESID 82 (A): HA 3.820 3.820 4.016 -0.196 RESID 82 (A): C 176.506 176.506 175.428 1.078 RESID 82 (A): CA 53.603 53.603 53.306 0.297 RESID 82 (A): CB 17.013 17.013 16.966 0.047 RESID 82 (A): H 8.687 8.687 7.745 0.942 RESID 83 (L): N 117.374 117.374 115.954 1.420 RESID 83 (L): HA 5.031 5.031 4.960 0.071 RESID 83 (L): C 177.616 177.616 175.405 2.211 RESID 83 (L): CA 54.098 54.098 53.292 0.806 RESID 83 (L): CB 46.622 46.622 46.488 0.134 RESID 83 (L): H 7.353 7.353 7.977 -0.624 RESID 84 (K): N 122.053 122.053 120.120 1.933 RESID 84 (K): HA 4.940 4.940 4.734 0.206 RESID 84 (K): C 175.449 175.449 174.441 1.008 RESID 84 (K): CA 54.287 54.287 55.628 -1.341 RESID 84 (K): CB 36.060 36.060 36.542 -0.482 RESID 84 (K): H 9.043 9.043 8.431 0.612 RESID 85 (T): N 114.896 114.896 119.659 -4.763 RESID 85 (T): HA 5.820 5.820 5.436 0.384 RESID 85 (T): C 174.123 174.123 172.943 1.180 RESID 85 (T): CA 61.226 61.226 60.008 1.218 RESID 85 (T): CB 72.857 72.857 70.581 2.276 RESID 85 (T): H 9.011 9.011 8.556 0.455 RESID 86 (R): N 123.804 123.804 124.886 -1.082 RESID 86 (R): C 173.792 173.792 174.359 -0.567 RESID 86 (R): CA 56.720 56.720 54.610 2.110 RESID 86 (R): CB 33.185 33.185 33.157 0.028 RESID 86 (R): H 9.056 9.056 8.855 0.201 RESID 87 (T): N 117.796 117.796 118.165 -0.369 RESID 87 (T): HA 5.270 5.270 5.405 -0.135 RESID 87 (T): C 173.939 173.939 173.939 0.000 RESID 87 (T): CA 61.003 61.003 60.927 0.076 RESID 87 (T): CB 71.091 71.091 71.656 -0.565 RESID 87 (T): H 8.387 8.387 9.043 -0.656 RESID 88 (G): N 112.501 112.501 110.126 2.375 RESID 88 (G): C 171.645 171.645 171.574 0.071 RESID 88 (G): CA 44.657 44.657 43.657 1.000 RESID 88 (G): H 9.074 9.074 8.962 0.112 RESID 89 (S): N 115.802 115.802 114.506 1.296 RESID 89 (S): HA 5.260 5.260 4.935 0.325 RESID 89 (S): C 174.767 174.767 172.457 2.310 RESID 89 (S): CA 56.512 56.512 56.141 0.371 RESID 89 (S): CB 65.434 65.434 66.634 -1.200 RESID 89 (S): H 8.217 8.217 7.691 0.526 RESID 90 (L): N 128.595 128.595 124.157 4.438 RESID 90 (L): HA 3.420 3.420 4.674 -1.254 RESID 90 (L): C 176.399 176.399 176.915 -0.516 RESID 90 (L): CA 56.558 56.558 55.107 1.451 RESID 90 (L): CB 43.006 43.006 43.014 -0.008 RESID 90 (L): H 8.555 8.555 8.660 -0.105 RESID 91 (K): N 128.646 128.646 124.726 3.920 RESID 91 (K): HA 4.330 4.330 4.420 -0.090 RESID 91 (K): C 176.318 176.318 176.852 -0.534 RESID 91 (K): CA 56.103 56.103 56.072 0.031 RESID 91 (K): CB 33.565 33.565 33.535 0.030 RESID 91 (K): H 9.065 9.065 8.938 0.127 RESID 92 (R): N 118.834 118.834 118.716 0.118 RESID 92 (R): HA 4.220 4.220 4.397 -0.177 RESID 92 (R): C 173.259 173.259 173.577 -0.318 RESID 92 (R): CA 56.259 56.259 56.147 0.112 RESID 92 (R): CB 32.623 32.623 33.309 -0.686 RESID 92 (R): H 7.641 7.641 7.521 0.120 RESID 93 (A): N 127.574 127.574 127.026 0.548 RESID 93 (A): HA 4.870 4.870 4.692 0.178 RESID 93 (A): C 177.037 177.037 176.041 0.996 RESID 93 (A): CA 50.949 50.949 51.096 -0.147 RESID 93 (A): CB 21.664 21.664 20.771 0.893 RESID 93 (A): H 8.451 8.451 8.354 0.097 RESID 94 (L): N 123.296 123.296 121.627 1.669 RESID 94 (L): HA 4.250 4.250 4.648 -0.398 RESID 94 (L): C 177.256 177.256 177.821 -0.565 RESID 94 (L): CA 55.137 55.137 53.855 1.282 RESID 94 (L): CB 42.697 42.697 43.217 -0.520 RESID 94 (L): H 8.654 8.654 8.320 0.334 RESID 95 (H): N 116.413 116.413 118.846 -2.433 RESID 95 (H): HA 4.430 4.430 4.565 -0.135 RESID 95 (H): C 174.801 174.801 175.879 -1.078 RESID 95 (H): CA 56.400 56.400 58.546 -2.146 RESID 95 (H): CB 28.218 28.218 30.529 -2.311 RESID 95 (H): H 8.642 8.642 8.673 -0.031 RESID 96 (N): N 115.824 115.824 117.795 -1.971 RESID 96 (N): HA 4.450 4.450 4.749 -0.299 RESID 96 (N): C 175.026 175.026 173.979 1.047 RESID 96 (N): CA 53.692 53.692 52.592 1.100 RESID 96 (N): CB 38.056 38.056 39.140 -1.084 RESID 96 (N): H 8.461 8.461 8.247 0.214 RESID 97 (A): N 122.558 122.558 122.823 -0.265 RESID 97 (A): HA 4.130 4.130 4.596 -0.466 RESID 97 (A): C 177.337 177.337 175.390 1.947 RESID 97 (A): CA 53.430 53.430 51.931 1.499 RESID 97 (A): CB 20.204 20.204 20.520 -0.316 RESID 97 (A): H 7.791 7.791 7.629 0.162 RESID 98 (E): N 120.504 120.504 121.839 -1.335 RESID 98 (E): HA 4.320 4.320 4.532 -0.212 RESID 98 (E): C 176.154 176.154 175.843 0.311 RESID 98 (E): CA 56.630 56.630 55.949 0.681 RESID 98 (E): CB 29.496 29.496 31.050 -1.554 RESID 98 (E): H 8.478 8.478 8.379 0.099 RESID 99 (C): N 122.399 122.399 120.169 2.230 RESID 99 (C): HA 4.820 4.820 4.795 0.025 RESID 99 (C): C 174.711 174.711 173.194 1.517 RESID 99 (C): CA 53.985 53.985 56.639 -2.655 RESID 99 (C): CB 44.177 44.177 30.043 14.134 RESID 99 (C): H 7.978 7.978 8.556 -0.578 RESID 100 (Q): N 123.539 123.539 121.016 2.523 RESID 100 (Q): HA 4.300 4.300 4.517 -0.217 RESID 100 (Q): C 178.317 178.317 175.531 2.786 RESID 100 (Q): CA 56.157 56.157 55.806 0.352 RESID 100 (Q): CB 29.303 29.303 29.157 0.146 RESID 100 (Q): H 8.864 8.864 8.515 0.349 RESID 101 (K): N 125.153 125.153 121.745 3.408 RESID 101 (K): HA 4.020 4.020 4.121 -0.101 RESID 101 (K): C 176.669 176.669 176.781 -0.112 RESID 101 (K): CA 59.876 59.876 57.905 1.971 RESID 101 (K): CB 32.760 32.760 32.764 -0.004 RESID 101 (K): H 9.063 9.063 8.816 0.247 RESID 102 (T): N 111.208 111.208 113.114 -1.906 RESID 102 (T): HA 5.260 5.260 5.092 0.168 RESID 102 (T): C 173.097 173.097 173.079 0.018 RESID 102 (T): CA 59.922 59.922 60.724 -0.802 RESID 102 (T): CB 71.788 71.788 70.780 1.008 RESID 102 (T): H 7.706 7.706 7.525 0.181 RESID 103 (V): N 117.395 117.395 120.756 -3.361 RESID 103 (V): HA 4.510 4.510 4.698 -0.188 RESID 103 (V): C 174.132 174.132 173.706 0.426 RESID 103 (V): CA 59.538 59.538 60.301 -0.763 RESID 103 (V): CB 35.523 35.523 35.158 0.365 RESID 103 (V): H 8.192 8.192 8.998 -0.806 RESID 104 (T): N 117.862 117.862 119.781 -1.919 RESID 104 (T): HA 5.098 5.098 5.058 0.040 RESID 104 (T): C 173.646 173.646 173.599 0.047 RESID 104 (T): CA 61.458 61.458 61.125 0.333 RESID 104 (T): CB 71.177 71.177 69.919 1.258 RESID 104 (T): H 8.332 8.332 8.357 -0.025 RESID 105 (I): N 124.431 124.431 128.351 -3.920 RESID 105 (I): HA 4.670 4.670 4.581 0.089 RESID 105 (I): C 174.296 174.296 173.267 1.029 RESID 105 (I): CA 59.695 59.695 60.571 -0.876 RESID 105 (I): CB 41.116 41.116 41.463 -0.347 RESID 105 (I): H 8.868 8.868 8.497 0.371 RESID 106 (S): N 118.430 118.430 123.103 -4.673 RESID 106 (S): HA 3.760 3.760 5.421 -1.661 RESID 106 (S): C 173.441 173.441 173.142 0.299 RESID 106 (S): CA 56.877 56.877 57.021 -0.144 RESID 106 (S): CB 67.115 67.115 64.791 2.324 RESID 106 (S): H 8.559 8.559 8.563 -0.004 RESID 107 (K): N 121.976 121.976 125.834 -3.858 RESID 107 (K): CA 53.625 53.625 52.828 0.797 RESID 107 (K): CB 35.515 35.515 35.131 0.384 RESID 107 (K): H 9.060 9.060 9.072 -0.012 RESID 108 (P): HA 4.940 4.940 4.550 0.390 RESID 108 (P): C 176.741 176.741 175.935 0.806 RESID 108 (P): CA 62.870 62.870 62.979 -0.109 RESID 108 (P): CB 32.590 32.590 31.097 1.493 RESID 109 (C): N 118.313 118.313 122.906 -4.593 RESID 109 (C): HA 4.501 4.501 4.517 -0.016 RESID 109 (C): C 173.369 173.369 176.486 -3.117 RESID 109 (C): CA 55.950 55.950 59.591 -3.641 RESID 109 (C): CB 44.620 44.620 27.599 17.021 RESID 109 (C): H 8.237 8.237 8.694 -0.457 RESID 110 (G): N 108.677 108.677 110.611 -1.934 RESID 110 (G): C 173.455 173.455 173.758 -0.303 RESID 110 (G): CA 45.276 45.276 45.152 0.124 RESID 110 (G): H 8.220 8.220 7.998 0.222 RESID 111 (K): N 121.361 121.361 126.096 -4.735 RESID 111 (K): HA 4.270 4.270 4.228 0.042 RESID 111 (K): C 176.597 176.597 176.173 0.424 RESID 111 (K): CA 56.420 56.420 56.283 0.137 RESID 111 (K): CB 33.470 33.470 33.293 0.177 RESID 111 (K): H 8.239 8.239 7.776 0.463 RESID 112 (L): N 123.971 123.971 122.103 1.868 RESID 112 (L): HA 4.410 4.410 4.417 -0.007 RESID 112 (L): C 177.404 177.404 176.777 0.627 RESID 112 (L): CA 55.150 55.150 54.190 0.960 RESID 112 (L): CB 42.349 42.349 42.432 -0.083 RESID 112 (L): H 8.340 8.340 8.155 0.185 RESID 113 (T): N 116.653 116.653 116.173 0.480 RESID 113 (T): HA 4.310 4.310 4.294 0.016 RESID 113 (T): C 174.082 174.082 174.244 -0.162 RESID 113 (T): CA 61.676 61.676 63.016 -1.339 RESID 113 (T): CB 69.090 69.090 68.978 0.112 RESID 113 (T): H 8.150 8.150 8.189 -0.039 RESID 114 (K): N 125.770 125.770 126.832 -1.062 RESID 114 (K): CA 54.157 54.157 54.022 0.135 RESID 114 (K): CB 32.820 32.820 33.022 -0.202 RESID 114 (K): H 8.290 8.290 8.336 -0.046 RESID 115 (P): HA 4.350 4.350 4.575 -0.225 RESID 115 (P): C 176.679 176.679 176.884 -0.205 RESID 115 (P): CA 62.960 62.960 62.648 0.312 RESID 115 (P): CB 31.860 31.860 32.362 -0.502 RESID 116 (K): N 123.818 123.818 121.623 2.195 RESID 116 (K): CA 54.338 54.338 58.026 -3.688 RESID 116 (K): CB 32.913 32.913 31.436 1.477 RESID 116 (K): H 8.441 8.441 8.498 -0.057 RESID 117 (P): HA 4.403 4.403 4.617 -0.214 RESID 117 (P): C 177.038 177.038 176.161 0.877 RESID 117 (P): CA 63.360 63.360 62.720 0.640 RESID 117 (P): CB 32.060 32.060 32.322 -0.262 RESID 118 (Q): N 121.596 121.596 124.551 -2.955 RESID 118 (Q): HA 4.270 4.270 4.231 0.039 RESID 118 (Q): C 175.963 175.963 176.327 -0.364 RESID 118 (Q): CA 55.916 55.916 56.606 -0.690 RESID 118 (Q): CB 29.743 29.743 29.016 0.727 RESID 118 (Q): H 8.510 8.510 8.828 -0.318 RESID 119 (A): N 126.073 126.073 119.067 7.006 RESID 119 (A): HA 4.270 4.270 4.382 -0.112 RESID 119 (A): C 177.921 177.921 177.824 0.097 RESID 119 (A): CA 52.765 52.765 51.666 1.099 RESID 119 (A): CB 19.501 19.501 19.068 0.433 RESID 119 (A): H 8.389 8.389 7.672 0.717 RESID 120 (E): N 121.107 121.107 119.298 1.809 RESID 120 (E): HA 4.260 4.260 4.088 0.172 RESID 120 (E): C 176.819 176.819 176.410 0.409 RESID 120 (E): CA 56.680 56.680 57.935 -1.255 RESID 120 (E): CB 30.482 30.482 29.367 1.115 RESID 120 (E): H 8.441 8.441 8.920 -0.479 RESID 121 (S): N 117.791 117.791 114.944 2.847 RESID 121 (S): HA 4.410 4.410 4.217 0.193 RESID 121 (S): C 174.892 174.892 173.389 1.503 RESID 121 (S): CA 58.548 58.548 58.687 -0.139 RESID 121 (S): CB 63.668 63.668 63.422 0.246 RESID 121 (S): H 8.379 8.379 7.865 0.513 RESID 122 (K): N 123.955 123.955 123.910 0.045 RESID 122 (K): CA 56.474 56.474 55.815 0.659 RESID 122 (K): CB 33.335 33.335 32.075 1.260 RESID 122 (K): H 8.329 8.329 8.488 -0.159 RESID 125 (K): HA 4.310 4.310 4.091 0.219 RESID 125 (K): C 176.721 176.721 176.755 -0.034 RESID 125 (K): CA 56.580 56.580 58.248 -1.668 RESID 125 (K): CB 32.810 32.810 32.965 -0.155 RESID 126 (K): N 122.569 122.569 119.433 3.136 RESID 126 (K): HA 4.320 4.320 4.534 -0.214 RESID 126 (K): C 176.512 176.512 175.450 1.062 RESID 126 (K): CA 56.440 56.440 55.387 1.053 RESID 126 (K): CB 33.057 33.057 34.389 -1.332 RESID 126 (K): H 8.169 8.169 7.848 0.322 RESID 127 (E): N 123.450 123.450 121.536 1.914 RESID 127 (E): HA 4.310 4.310 4.437 -0.127 RESID 127 (E): C 176.800 176.800 176.460 0.340 RESID 127 (E): CA 56.474 56.474 56.475 -0.001 RESID 127 (E): CB 30.620 30.620 30.531 0.089 RESID 127 (E): H 8.459 8.459 8.511 -0.052 RESID 128 (G): N 110.800 110.800 109.804 0.996 RESID 128 (G): CA 45.300 45.300 44.753 0.547 RESID 128 (G): H 8.440 8.440 8.253 0.187 RESID 129 (K): HA 4.270 4.270 4.307 -0.037 RESID 129 (K): C 176.516 176.516 175.982 0.534 RESID 129 (K): CA 56.480 56.480 55.621 0.859 RESID 129 (K): CB 32.860 32.860 32.603 0.257 RESID 130 (K): N 124.071 124.071 126.970 -2.899 RESID 130 (K): HA 4.270 4.270 4.208 0.062 RESID 130 (K): C 176.545 176.545 176.579 -0.034 RESID 130 (K): CA 56.495 56.495 55.997 0.498 RESID 130 (K): CB 33.020 33.020 32.810 0.209 RESID 130 (K): H 8.409 8.409 8.349 0.060 RESID 131 (Q): N 122.710 122.710 126.889 -4.179 RESID 131 (Q): HA 4.440 4.440 4.058 0.382 RESID 131 (Q): C 175.866 175.866 175.336 0.530 RESID 131 (Q): CA 56.016 56.016 57.361 -1.345 RESID 131 (Q): CB 29.663 29.663 28.691 0.972 RESID 131 (Q): H 8.467 8.467 8.738 -0.271 RESID 132 (E): N 123.586 123.586 119.159 4.427 RESID 132 (E): HA 4.250 4.250 3.816 0.434 RESID 132 (E): C 176.354 176.354 176.292 0.062 RESID 132 (E): CA 56.537 56.537 57.288 -0.751 RESID 132 (E): CB 30.614 30.614 28.041 2.573 RESID 132 (E): H 8.490 8.490 8.915 -0.425 RESID 133 (K): N 123.918 123.918 116.427 7.491 RESID 133 (K): HA 4.280 4.280 3.834 0.446 RESID 133 (K): C 176.232 176.232 176.654 -0.422 RESID 133 (K): CA 56.311 56.311 58.187 -1.876 RESID 133 (K): CB 33.137 33.137 31.372 1.765 RESID 133 (K): H 8.373 8.373 8.171 0.202 RESID 134 (M): N 122.994 122.994 119.520 3.474 RESID 134 (M): HA 4.480 4.480 4.494 -0.014 RESID 134 (M): C 175.946 175.946 175.888 0.058 RESID 134 (M): CA 55.563 55.563 55.338 0.225 RESID 134 (M): CB 32.010 32.010 32.740 -0.730 RESID 134 (M): H 8.436 8.436 8.562 -0.126 RESID 135 (L): N 124.454 124.454 121.717 2.737 RESID 135 (L): HA 4.380 4.380 3.962 0.418 RESID 135 (L): C 176.158 176.158 174.946 1.212 RESID 135 (L): CA 55.225 55.225 55.597 -0.372 RESID 135 (L): CB 42.654 42.654 40.703 1.951 RESID 135 (L): H 8.285 8.285 7.652 0.633 N HA C CA CB H RESID 6 (P): ----- -0.052 0.498 0.193 -0.293 ----- RESID 7 (E): 2.539 0.092 0.600 -0.133 0.571 0.017 RESID 8 (K): -2.539 -0.117 0.018 0.674 -0.125 0.013 RESID 9 (K): 2.074 0.093 0.278 0.425 0.667 0.188 RESID 10 (V): 1.191 -0.197 0.796 0.594 -0.479 -0.118 RESID 11 (K): 1.042 -0.285 0.589 0.615 -0.469 -0.053 RESID 12 (K): 2.246 -0.094 0.397 0.204 0.510 -0.042 RESID 13 (S): 3.743 0.247 1.603 -0.215 1.265 -0.126 RESID 14 (D): 5.555 0.013 -0.141 -0.246 -1.197 0.594 RESID 15 (C): -3.813 0.069 0.681 -3.589 14.941 -0.886 RESID 16 (G): 5.269 ----- 0.916 -0.527 ----- 0.614 RESID 17 (E): -0.133 -0.073 1.520 1.075 -0.658 -0.128 RESID 18 (W): 1.624 -0.210 -0.247 0.754 1.172 0.056 RESID 19 (Q): 1.686 -0.008 0.395 0.002 0.244 0.182 RESID 20 (W): -0.648 0.517 0.900 0.071 2.130 0.120 RESID 21 (S): 2.266 -0.474 -0.137 -0.107 1.511 0.225 RESID 22 (V): -3.418 -0.167 -0.251 0.606 -0.083 -0.118 RESID 23 (C): -2.154 0.026 -2.049 -2.694 16.405 0.001 RESID 24 (V): 2.240 -0.188 ----- -0.368 0.986 0.271 RESID 25 (P): ----- -0.010 -1.234 -2.023 -0.711 ----- RESID 26 (T): 11.399 0.033 0.527 2.375 1.113 1.065 RESID 27 (S): -1.382 0.395 0.047 -2.405 1.577 0.601 RESID 28 (G): -2.680 ----- 0.512 0.886 ----- -0.001 RESID 29 (D): -1.362 0.364 -0.183 -1.904 2.289 -0.201 RESID 30 (C): -0.149 -0.392 -3.606 -3.174 22.165 -0.432 RESID 31 (G): 0.868 ----- 0.653 -0.245 ----- 1.261 RESID 32 (L): -1.554 0.221 0.971 0.064 -0.534 -0.130 RESID 33 (G): 1.434 ----- 1.566 1.618 ----- 0.662 RESID 34 (T): 1.706 0.078 0.218 0.288 0.837 -0.164 RESID 35 (R): -2.171 0.143 -0.037 -0.716 -0.770 -0.159 RESID 36 (E): -2.629 -0.100 0.833 0.612 -0.127 -0.022 RESID 37 (G): 6.281 ----- 0.412 0.157 ----- 0.420 RESID 38 (T): 1.639 0.078 0.323 -0.276 0.520 0.146 RESID 39 (R): -2.071 0.150 0.802 -0.308 -0.423 -0.908 RESID 40 (T): -3.661 -1.016 -0.928 0.660 -0.189 0.045 RESID 41 (G): 1.653 ----- -0.553 2.143 ----- -0.202 RESID 42 (A): 8.619 -0.109 0.834 0.700 -0.102 0.546 RESID 43 (E): 2.122 0.017 0.072 -0.583 0.542 1.020 RESID 44 (C): 3.687 ----- 1.131 -3.571 16.605 -0.252 RESID 45 (K): 7.832 0.038 -0.392 1.552 -0.663 0.744 RESID 46 (Q): -2.813 0.201 0.134 0.408 0.514 -0.730 RESID 47 (T): -5.707 0.164 0.380 -0.957 0.758 -0.057 RESID 48 (M): -0.742 0.112 0.257 0.913 -0.949 -0.931 RESID 49 (K): 2.697 -0.304 -0.832 -0.344 -0.730 -0.697 RESID 50 (T): -3.721 0.201 0.160 -0.161 0.687 -0.073 RESID 51 (Q): 0.409 -0.148 0.132 -0.211 1.323 -0.084 RESID 52 (R): 3.668 -0.401 -0.586 1.361 -0.271 -0.026 RESID 53 (C): -3.569 -0.631 -4.041 -3.196 18.128 -0.478 RESID 54 (K): -0.319 0.338 -0.363 0.019 2.929 0.168 RESID 55 (I): 3.448 0.045 ----- -0.587 2.019 0.304 RESID 56 (P): ----- -0.103 1.411 1.057 -0.071 ----- RESID 57 (C): -1.024 -0.571 -0.122 -2.688 12.864 0.641 RESID 58 (N): -0.131 0.006 0.077 0.218 -0.337 -0.107 RESID 59 (W): 2.422 0.328 0.379 0.275 1.997 0.030 RESID 60 (K): -0.872 -0.146 -0.790 0.685 -0.082 -0.334 RESID 61 (K): 3.151 0.089 1.422 0.098 2.196 -0.621 RESID 62 (Q): 1.078 -0.311 1.179 1.355 -0.016 0.656 RESID 63 (F): -0.939 0.231 1.189 -0.445 0.412 -1.029 RESID 64 (G): 4.811 ----- 1.562 0.088 ----- 0.879 RESID 65 (A): -2.555 -0.410 -0.355 0.889 -0.127 -0.201 RESID 66 (E): -0.673 -0.332 -1.002 1.430 -0.302 0.087 RESID 67 (C): 0.886 -0.151 -2.029 -4.924 12.466 -0.147 RESID 68 (K): 1.844 -0.036 0.344 -1.874 -1.260 -0.504 RESID 69 (Y): -1.302 -0.794 0.485 0.822 0.120 0.009 RESID 70 (Q): -4.427 -0.101 1.447 0.214 -2.046 0.552 RESID 71 (F): 2.453 -0.156 1.236 1.644 1.000 0.410 RESID 72 (Q): -2.148 -0.475 2.972 0.839 -2.956 -1.072 RESID 73 (A): -1.407 -0.464 2.614 0.549 0.100 -0.307 RESID 74 (W): -5.543 -0.270 2.395 1.019 0.842 -0.500 RESID 75 (G): 2.135 ----- 5.362 -0.214 ----- 1.121 RESID 76 (E): -6.036 -0.230 0.848 0.757 -0.768 -0.030 RESID 77 (C): -3.034 -0.037 -1.058 -2.734 14.207 0.118 RESID 78 (D): 2.603 -1.410 0.397 -0.487 -0.204 -0.490 RESID 79 (L): -0.305 -0.164 0.714 -0.114 -0.128 0.261 RESID 80 (N): -0.727 -0.035 0.178 0.637 0.763 0.460 RESID 81 (T): -1.558 -0.187 0.149 0.292 1.312 -0.528 RESID 82 (A): 0.707 -0.196 1.078 0.297 0.047 0.942 RESID 83 (L): 1.420 0.071 2.211 0.806 0.134 -0.624 RESID 84 (K): 1.933 0.206 1.008 -1.341 -0.482 0.612 RESID 85 (T): -4.763 0.384 1.180 1.218 2.276 0.455 RESID 86 (R): -1.082 ----- -0.567 2.110 0.028 0.201 RESID 87 (T): -0.369 -0.135 0.000 0.076 -0.565 -0.656 RESID 88 (G): 2.375 ----- 0.071 1.000 ----- 0.112 RESID 89 (S): 1.296 0.325 2.310 0.371 -1.200 0.526 RESID 90 (L): 4.438 -1.254 -0.516 1.451 -0.008 -0.105 RESID 91 (K): 3.920 -0.090 -0.534 0.031 0.030 0.127 RESID 92 (R): 0.118 -0.177 -0.318 0.112 -0.686 0.120 RESID 93 (A): 0.548 0.178 0.996 -0.147 0.893 0.097 RESID 94 (L): 1.669 -0.398 -0.565 1.282 -0.520 0.334 RESID 95 (H): -2.433 -0.135 -1.078 -2.146 -2.311 -0.031 RESID 96 (N): -1.971 -0.299 1.047 1.100 -1.084 0.214 RESID 97 (A): -0.265 -0.466 1.947 1.499 -0.316 0.162 RESID 98 (E): -1.335 -0.212 0.311 0.681 -1.554 0.099 RESID 99 (C): 2.230 0.025 1.517 -2.655 14.134 -0.578 RESID 100 (Q): 2.523 -0.217 2.786 0.352 0.146 0.349 RESID 101 (K): 3.408 -0.101 -0.112 1.971 -0.004 0.247 RESID 102 (T): -1.906 0.168 0.018 -0.802 1.008 0.181 RESID 103 (V): -3.361 -0.188 0.426 -0.763 0.365 -0.806 RESID 104 (T): -1.919 0.040 0.047 0.333 1.258 -0.025 RESID 105 (I): -3.920 0.089 1.029 -0.876 -0.347 0.371 RESID 106 (S): -4.673 -1.661 0.299 -0.144 2.324 -0.004 RESID 107 (K): -3.858 ----- ----- 0.797 0.384 -0.012 RESID 108 (P): ----- 0.390 0.806 -0.109 1.493 ----- RESID 109 (C): -4.593 -0.016 -3.117 -3.641 17.021 -0.457 RESID 110 (G): -1.934 ----- -0.303 0.124 ----- 0.222 RESID 111 (K): -4.735 0.042 0.424 0.137 0.177 0.463 RESID 112 (L): 1.868 -0.007 0.627 0.960 -0.083 0.185 RESID 113 (T): 0.480 0.016 -0.162 -1.339 0.112 -0.039 RESID 114 (K): -1.062 ----- ----- 0.135 -0.202 -0.046 RESID 115 (P): ----- -0.225 -0.205 0.312 -0.502 ----- RESID 116 (K): 2.195 ----- ----- -3.688 1.477 -0.057 RESID 117 (P): ----- -0.214 0.877 0.640 -0.262 ----- RESID 118 (Q): -2.955 0.039 -0.364 -0.690 0.727 -0.318 RESID 119 (A): 7.006 -0.112 0.097 1.099 0.433 0.717 RESID 120 (E): 1.809 0.172 0.409 -1.255 1.115 -0.479 RESID 121 (S): 2.847 0.193 1.503 -0.139 0.246 0.513 RESID 122 (K): 0.045 ----- ----- 0.659 1.260 -0.159 RESID 125 (K): ----- 0.219 -0.034 -1.668 -0.155 ----- RESID 126 (K): 3.136 -0.214 1.062 1.053 -1.332 0.322 RESID 127 (E): 1.914 -0.127 0.340 -0.001 0.089 -0.052 RESID 128 (G): 0.996 ----- ----- 0.547 ----- 0.187 RESID 129 (K): ----- -0.037 0.534 0.859 0.257 ----- RESID 130 (K): -2.899 0.062 -0.034 0.498 0.209 0.060 RESID 131 (Q): -4.179 0.382 0.530 -1.345 0.972 -0.271 RESID 132 (E): 4.427 0.434 0.062 -0.751 2.573 -0.425 RESID 133 (K): 7.491 0.446 -0.422 -1.876 1.765 0.202 RESID 134 (M): 3.474 -0.014 0.058 0.225 -0.730 -0.126 RESID 135 (L): 2.737 0.418 1.212 -0.372 1.951 0.633 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 121 Average Difference: -0.374 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 127 Average Difference: 0.099 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 121 Average Difference: -0.356 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 129 Average Difference: 0.103 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 4.805 ppm Count: 118 Average Difference: -1.582 +/- 4.556 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 121 Average Difference: -0.042 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 118.142 3.598 RESID 2 (K): CA 56.298 56.298 57.050 -0.752 RESID 2 (K): CB 33.384 33.384 32.870 0.514 RESID 2 (K): H 8.229 8.229 8.462 -0.233 RESID 6 (P): HA 4.400 4.400 4.542 -0.142 RESID 6 (P): C 176.964 176.964 176.589 0.375 RESID 6 (P): CA 63.200 63.200 62.877 0.323 RESID 6 (P): CB 32.100 32.100 32.532 -0.432 RESID 7 (E): N 122.285 122.285 119.400 2.885 RESID 7 (E): HA 4.260 4.260 4.096 0.164 RESID 7 (E): C 176.226 176.226 175.475 0.751 RESID 7 (E): CA 56.493 56.493 57.481 -0.988 RESID 7 (E): CB 30.610 30.610 29.090 1.520 RESID 7 (E): H 8.551 8.551 8.745 -0.194 RESID 8 (K): N 122.572 122.572 123.892 -1.320 RESID 8 (K): HA 4.310 4.310 4.239 0.071 RESID 8 (K): C 176.541 176.541 175.105 1.436 RESID 8 (K): CA 56.440 56.440 56.022 0.418 RESID 8 (K): CB 33.195 33.195 33.032 0.163 RESID 8 (K): H 8.346 8.346 8.114 0.232 RESID 9 (K): N 123.843 123.843 121.181 2.662 RESID 9 (K): HA 4.330 4.330 4.107 0.223 RESID 9 (K): C 176.390 176.390 174.517 1.873 RESID 9 (K): CA 56.537 56.537 56.602 -0.065 RESID 9 (K): CB 33.160 33.160 32.849 0.311 RESID 9 (K): H 8.505 8.505 8.155 0.350 RESID 10 (V): N 123.043 123.043 121.210 1.833 RESID 10 (V): HA 4.080 4.080 4.332 -0.252 RESID 10 (V): C 175.887 175.887 174.415 1.472 RESID 10 (V): CA 62.159 62.159 61.722 0.437 RESID 10 (V): CB 33.080 33.080 33.881 -0.801 RESID 10 (V): H 8.206 8.206 8.355 -0.149 RESID 11 (K): N 126.952 126.952 125.444 1.508 RESID 11 (K): HA 4.320 4.320 4.613 -0.293 RESID 11 (K): C 176.257 176.257 175.832 0.425 RESID 11 (K): CA 56.085 56.085 56.102 -0.017 RESID 11 (K): CB 33.320 33.320 32.826 0.494 RESID 11 (K): H 8.433 8.433 8.336 0.097 RESID 12 (K): N 125.023 125.023 122.148 2.875 RESID 12 (K): HA 4.260 4.260 4.467 -0.207 RESID 12 (K): C 176.306 176.306 176.471 -0.165 RESID 12 (K): CA 56.605 56.605 56.227 0.378 RESID 12 (K): CB 33.443 33.443 32.923 0.520 RESID 12 (K): H 8.446 8.446 8.777 -0.331 RESID 13 (S): N 117.836 117.836 116.259 1.577 RESID 13 (S): HA 4.460 4.460 4.517 -0.057 RESID 13 (S): C 174.456 174.456 173.806 0.650 RESID 13 (S): CA 57.950 57.950 58.026 -0.076 RESID 13 (S): CB 64.048 64.048 61.769 2.279 RESID 13 (S): H 8.353 8.353 8.193 0.160 RESID 14 (D): N 124.256 124.256 120.787 3.469 RESID 14 (D): HA 4.570 4.570 4.767 -0.197 RESID 14 (D): C 175.559 175.559 175.786 -0.227 RESID 14 (D): CA 54.045 54.045 53.712 0.333 RESID 14 (D): CB 41.037 41.037 42.948 -1.911 RESID 14 (D): H 8.479 8.479 7.581 0.898 RESID 15 (C): N 117.954 117.954 117.988 -0.034 RESID 15 (C): HA 4.650 4.650 4.195 0.455 RESID 15 (C): C 175.354 175.354 174.878 0.476 RESID 15 (C): CA 55.413 55.413 59.288 -3.875 RESID 15 (C): CB 43.497 43.497 26.827 16.670 RESID 15 (C): H 7.901 7.901 8.810 -0.909 RESID 16 (G): N 112.694 112.694 107.622 5.072 RESID 16 (G): C 172.300 172.300 171.524 0.776 RESID 16 (G): CA 44.224 44.224 44.876 -0.652 RESID 16 (G): H 8.447 8.447 7.721 0.726 RESID 17 (E): N 118.500 118.500 119.384 -0.884 RESID 17 (E): HA 4.090 4.090 4.500 -0.410 RESID 17 (E): C 177.571 177.571 176.715 0.856 RESID 17 (E): CA 55.900 55.900 54.401 1.499 RESID 17 (E): CB 30.500 30.500 32.574 -2.074 RESID 17 (E): H 8.250 8.250 8.484 -0.234 RESID 18 (W): N 122.718 122.718 121.128 1.590 RESID 18 (W): HA 4.040 4.040 4.424 -0.384 RESID 18 (W): C 176.310 176.310 176.473 -0.163 RESID 18 (W): CA 58.515 58.515 57.713 0.802 RESID 18 (W): CB 30.365 30.365 29.202 1.163 RESID 18 (W): H 8.319 8.319 8.303 0.016 RESID 19 (Q): N 123.305 123.305 121.337 1.968 RESID 19 (Q): HA 4.530 4.530 4.373 0.157 RESID 19 (Q): C 175.571 175.571 175.170 0.401 RESID 19 (Q): CA 54.186 54.186 54.407 -0.221 RESID 19 (Q): CB 29.897 29.897 29.920 -0.023 RESID 19 (Q): H 9.140 9.140 8.903 0.237 RESID 20 (W): N 125.311 125.311 124.100 1.211 RESID 20 (W): HA 5.290 5.290 4.808 0.482 RESID 20 (W): C 177.596 177.596 176.406 1.190 RESID 20 (W): CA 56.651 56.651 56.476 0.175 RESID 20 (W): CB 32.720 32.720 30.881 1.839 RESID 20 (W): H 8.783 8.783 8.503 0.280 RESID 21 (S): N 120.041 120.041 118.613 1.428 RESID 21 (S): HA 4.440 4.440 5.001 -0.561 RESID 21 (S): C 173.795 173.795 173.848 -0.053 RESID 21 (S): CA 57.292 57.292 57.213 0.079 RESID 21 (S): CB 65.435 65.435 64.183 1.252 RESID 21 (S): H 9.173 9.173 8.892 0.281 RESID 22 (V): N 115.336 115.336 118.615 -3.279 RESID 22 (V): HA 4.130 4.130 4.434 -0.304 RESID 22 (V): C 175.183 175.183 175.520 -0.337 RESID 22 (V): CA 62.008 62.008 61.171 0.837 RESID 22 (V): CB 32.859 32.859 33.185 -0.326 RESID 22 (V): H 8.099 8.099 8.188 -0.089 RESID 23 (C): N 122.154 122.154 123.455 -1.301 RESID 23 (C): HA 4.330 4.330 4.627 -0.297 RESID 23 (C): C 173.335 173.335 175.612 -2.277 RESID 23 (C): CA 56.598 56.598 58.441 -1.843 RESID 23 (C): CB 42.166 42.166 25.793 16.373 RESID 23 (C): H 8.433 8.433 8.467 -0.034 RESID 24 (V): N 133.008 133.008 121.359 11.649 RESID 24 (V): HA 4.260 4.260 4.762 -0.502 RESID 24 (V): CA 59.409 59.409 58.780 0.629 RESID 24 (V): CB 33.572 33.572 33.103 0.469 RESID 24 (V): H 8.790 8.790 9.040 -0.250 RESID 25 (P): HA 4.380 4.380 4.557 -0.177 RESID 25 (P): C 176.853 176.853 176.524 0.329 RESID 25 (P): CA 62.700 62.700 62.696 0.004 RESID 25 (P): CB 31.600 31.600 32.353 -0.753 RESID 26 (T): N 121.729 121.729 115.002 6.727 RESID 26 (T): HA 3.970 3.970 4.383 -0.413 RESID 26 (T): C 174.891 174.891 173.995 0.896 RESID 26 (T): CA 65.598 65.598 63.504 2.094 RESID 26 (T): CB 69.136 69.136 69.373 -0.237 RESID 26 (T): H 9.199 9.199 8.464 0.735 RESID 27 (S): N 115.495 115.495 115.014 0.481 RESID 27 (S): HA 4.590 4.590 4.543 0.047 RESID 27 (S): C 173.700 173.700 174.440 -0.740 RESID 27 (S): CA 57.326 57.326 56.558 0.768 RESID 27 (S): CB 64.749 64.749 64.908 -0.159 RESID 27 (S): H 8.676 8.676 7.519 1.157 RESID 28 (G): N 111.492 111.492 110.996 0.496 RESID 28 (G): C 173.803 173.803 175.414 -1.611 RESID 28 (G): CA 45.965 45.965 46.111 -0.146 RESID 28 (G): H 8.482 8.482 8.878 -0.396 RESID 29 (D): N 118.893 118.893 122.574 -3.681 RESID 29 (D): HA 4.750 4.750 4.770 -0.020 RESID 29 (D): C 175.806 175.806 175.226 0.580 RESID 29 (D): CA 53.476 53.476 53.905 -0.429 RESID 29 (D): CB 42.140 42.140 39.223 2.917 RESID 29 (D): H 8.412 8.412 8.190 0.222 RESID 30 (C): N 113.937 113.937 117.832 -3.895 RESID 30 (C): HA 3.840 3.840 4.088 -0.248 RESID 30 (C): C 170.767 170.767 174.065 -3.298 RESID 30 (C): CA 56.060 56.060 59.988 -3.928 RESID 30 (C): CB 47.900 47.900 25.424 22.476 RESID 30 (C): H 7.983 7.983 8.329 -0.346 RESID 31 (G): N 110.972 110.972 109.538 1.434 RESID 31 (G): C 173.804 173.804 172.738 1.066 RESID 31 (G): CA 44.043 44.043 44.214 -0.171 RESID 31 (G): H 9.376 9.376 8.104 1.272 RESID 32 (L): N 123.077 123.077 122.030 1.047 RESID 32 (L): HA 4.440 4.440 4.301 0.139 RESID 32 (L): C 177.802 177.802 176.331 1.471 RESID 32 (L): CA 55.904 55.904 54.826 1.078 RESID 32 (L): CB 42.825 42.825 42.951 -0.126 RESID 32 (L): H 8.493 8.493 8.369 0.124 RESID 33 (G): N 110.436 110.436 113.804 -3.368 RESID 33 (G): C 174.279 174.279 173.233 1.046 RESID 33 (G): CA 45.930 45.930 44.422 1.508 RESID 33 (G): H 8.658 8.658 8.239 0.419 RESID 34 (T): N 113.118 113.118 111.966 1.152 RESID 34 (T): HA 5.166 5.166 5.341 -0.175 RESID 34 (T): C 173.246 173.246 173.326 -0.080 RESID 34 (T): CA 60.776 60.776 60.418 0.358 RESID 34 (T): CB 72.892 72.892 72.356 0.536 RESID 34 (T): H 8.040 8.040 8.788 -0.748 RESID 35 (R): N 120.371 120.371 119.995 0.376 RESID 35 (R): HA 4.980 4.980 4.921 0.059 RESID 35 (R): C 173.802 173.802 173.792 0.010 RESID 35 (R): CA 54.100 54.100 54.542 -0.442 RESID 35 (R): CB 33.790 33.790 34.737 -0.947 RESID 35 (R): H 9.104 9.104 9.279 -0.175 RESID 36 (E): N 122.259 122.259 122.941 -0.682 RESID 36 (E): HA 5.160 5.160 5.141 0.019 RESID 36 (E): C 175.960 175.960 175.449 0.511 RESID 36 (E): CA 55.209 55.209 54.981 0.228 RESID 36 (E): CB 32.652 32.652 32.879 -0.227 RESID 36 (E): H 8.750 8.750 8.759 -0.009 RESID 37 (G): N 116.895 116.895 113.402 3.493 RESID 37 (G): C 173.097 173.097 172.998 0.099 RESID 37 (G): CA 44.195 44.195 44.209 -0.014 RESID 37 (G): H 9.479 9.479 9.307 0.172 RESID 38 (T): N 114.848 114.848 112.833 2.015 RESID 38 (T): HA 5.540 5.540 5.272 0.268 RESID 38 (T): C 173.004 173.004 172.951 0.053 RESID 38 (T): CA 59.751 59.751 60.371 -0.620 RESID 38 (T): CB 72.666 72.666 72.234 0.433 RESID 38 (T): H 8.485 8.485 7.958 0.527 RESID 39 (R): N 119.072 119.072 123.424 -4.352 RESID 39 (R): HA 4.640 4.640 4.748 -0.108 RESID 39 (R): C 174.649 174.649 174.500 0.149 RESID 39 (R): CA 54.587 54.587 54.006 0.581 RESID 39 (R): CB 33.285 33.285 33.409 -0.124 RESID 39 (R): H 8.231 8.231 8.891 -0.660 RESID 40 (T): N 111.009 111.009 113.398 -2.389 RESID 40 (T): HA 4.440 4.440 4.688 -0.248 RESID 40 (T): C 173.890 173.890 173.062 0.828 RESID 40 (T): CA 60.431 60.431 60.404 0.027 RESID 40 (T): CB 71.163 71.163 72.317 -1.153 RESID 40 (T): H 8.097 8.097 8.006 0.091 RESID 41 (G): N 110.094 110.094 108.151 1.943 RESID 41 (G): C 174.489 174.489 172.898 1.591 RESID 41 (G): CA 45.487 45.487 44.948 0.539 RESID 41 (G): H 8.146 8.146 7.962 0.184 RESID 42 (A): N 130.030 130.030 122.514 7.516 RESID 42 (A): HA 4.150 4.150 4.185 -0.035 RESID 42 (A): C 179.063 179.063 178.418 0.645 RESID 42 (A): CA 54.737 54.737 54.422 0.315 RESID 42 (A): CB 19.258 19.258 19.271 -0.013 RESID 42 (A): H 8.844 8.844 8.517 0.327 RESID 43 (E): N 116.721 116.721 116.199 0.522 RESID 43 (E): HA 4.350 4.350 4.396 -0.046 RESID 43 (E): C 175.825 175.825 175.348 0.477 RESID 43 (E): CA 54.964 54.964 55.564 -0.600 RESID 43 (E): CB 29.372 29.372 30.674 -1.302 RESID 43 (E): H 9.070 9.070 8.557 0.513 RESID 44 (C): N 120.031 120.031 121.389 -1.358 RESID 44 (C): C 174.887 174.887 174.449 0.438 RESID 44 (C): CA 55.287 55.287 58.451 -3.164 RESID 44 (C): CB 41.215 41.215 27.457 13.758 RESID 44 (C): H 7.427 7.427 7.679 -0.252 RESID 45 (K): N 127.192 127.192 122.524 4.668 RESID 45 (K): HA 4.220 4.220 4.301 -0.081 RESID 45 (K): C 176.464 176.464 175.558 0.906 RESID 45 (K): CA 57.793 57.793 55.776 2.017 RESID 45 (K): CB 32.251 32.251 34.376 -2.125 RESID 45 (K): H 8.655 8.655 7.963 0.692 RESID 46 (Q): N 119.454 119.454 117.444 2.010 RESID 46 (Q): HA 4.690 4.690 4.054 0.636 RESID 46 (Q): C 175.524 175.524 175.158 0.366 RESID 46 (Q): CA 55.759 55.759 56.868 -1.109 RESID 46 (Q): CB 29.672 29.672 27.516 2.156 RESID 46 (Q): H 7.831 7.831 8.881 -1.050 RESID 47 (T): N 116.122 116.122 111.252 4.870 RESID 47 (T): HA 4.701 4.701 4.296 0.405 RESID 47 (T): C 173.458 173.458 173.252 0.206 RESID 47 (T): CA 61.693 61.693 62.258 -0.565 RESID 47 (T): CB 69.773 69.773 67.359 2.414 RESID 47 (T): H 8.633 8.633 8.171 0.462 RESID 48 (M): N 121.378 121.378 124.272 -2.894 RESID 48 (M): HA 5.610 5.610 5.408 0.202 RESID 48 (M): C 174.850 174.850 175.041 -0.191 RESID 48 (M): CA 55.321 55.321 54.423 0.898 RESID 48 (M): CB 36.529 36.529 37.773 -1.244 RESID 48 (M): H 7.838 7.838 8.273 -0.435 RESID 49 (K): N 123.748 123.748 121.933 1.815 RESID 49 (K): HA 4.560 4.560 4.843 -0.283 RESID 49 (K): C 173.773 173.773 174.381 -0.608 RESID 49 (K): CA 55.899 55.899 55.457 0.442 RESID 49 (K): CB 36.032 36.032 36.414 -0.382 RESID 49 (K): H 8.539 8.539 9.025 -0.486 RESID 50 (T): N 117.276 117.276 121.015 -3.739 RESID 50 (T): HA 5.330 5.330 5.143 0.187 RESID 50 (T): C 174.047 174.047 174.061 -0.014 RESID 50 (T): CA 61.169 61.169 61.318 -0.149 RESID 50 (T): CB 71.019 71.019 70.426 0.593 RESID 50 (T): H 8.416 8.416 8.344 0.072 RESID 51 (Q): N 123.996 123.996 124.530 -0.534 RESID 51 (Q): HA 4.680 4.680 4.783 -0.103 RESID 51 (Q): C 174.453 174.453 174.279 0.174 RESID 51 (Q): CA 54.079 54.079 54.275 -0.196 RESID 51 (Q): CB 34.352 34.352 33.690 0.662 RESID 51 (Q): H 9.034 9.034 9.283 -0.249 RESID 52 (R): N 124.759 124.759 121.352 3.407 RESID 52 (R): HA 4.600 4.600 4.751 -0.151 RESID 52 (R): C 174.978 174.978 175.481 -0.503 RESID 52 (R): CA 56.600 56.600 55.421 1.179 RESID 52 (R): CB 30.812 30.812 30.616 0.196 RESID 52 (R): H 8.520 8.520 8.536 -0.015 RESID 53 (C): N 120.158 120.158 123.743 -3.585 RESID 53 (C): HA 4.130 4.130 4.474 -0.344 RESID 53 (C): C 170.755 170.755 173.896 -3.141 RESID 53 (C): CA 54.574 54.574 57.936 -3.362 RESID 53 (C): CB 47.178 47.178 28.756 18.422 RESID 53 (C): H 8.167 8.167 8.775 -0.608 RESID 54 (K): N 120.283 120.283 120.911 -0.628 RESID 54 (K): HA 4.840 4.840 4.531 0.309 RESID 54 (K): C 175.166 175.166 174.771 0.395 RESID 54 (K): CA 55.611 55.611 55.701 -0.090 RESID 54 (K): CB 36.066 36.066 33.320 2.746 RESID 54 (K): H 8.489 8.489 8.245 0.244 RESID 55 (I): N 126.794 126.794 122.571 4.223 RESID 55 (I): HA 4.600 4.600 4.569 0.031 RESID 55 (I): CA 57.299 57.299 58.072 -0.773 RESID 55 (I): CB 41.759 41.759 40.876 0.883 RESID 55 (I): H 8.673 8.673 8.408 0.265 RESID 56 (P): HA 4.360 4.360 4.483 -0.123 RESID 56 (P): C 176.748 176.748 176.078 0.670 RESID 56 (P): CA 63.790 63.790 62.559 1.231 RESID 56 (P): CB 32.200 32.200 30.758 1.442 RESID 57 (C): N 121.411 121.411 127.706 -6.295 RESID 57 (C): HA 4.160 4.160 4.530 -0.370 RESID 57 (C): C 174.867 174.867 174.375 0.492 RESID 57 (C): CA 54.490 54.490 57.639 -3.149 RESID 57 (C): CB 43.090 43.090 25.647 17.443 RESID 57 (C): H 8.782 8.782 8.534 0.248 RESID 58 (N): N 120.918 120.918 124.410 -3.492 RESID 58 (N): HA 4.620 4.620 4.651 -0.031 RESID 58 (N): C 175.129 175.129 175.325 -0.196 RESID 58 (N): CA 53.832 53.832 53.647 0.185 RESID 58 (N): CB 38.634 38.634 39.666 -1.032 RESID 58 (N): H 8.551 8.551 8.105 0.446 RESID 59 (W): N 121.791 121.791 118.975 2.816 RESID 59 (W): HA 4.604 4.604 4.419 0.185 RESID 59 (W): C 176.374 176.374 176.267 0.107 RESID 59 (W): CA 57.605 57.605 57.799 -0.194 RESID 59 (W): CB 29.487 29.487 27.054 2.433 RESID 59 (W): H 8.010 8.010 8.306 -0.296 RESID 60 (K): N 122.289 122.289 118.557 3.732 RESID 60 (K): HA 4.070 4.070 4.152 -0.082 RESID 60 (K): C 176.685 176.685 176.371 0.314 RESID 60 (K): CA 56.926 56.926 56.811 0.115 RESID 60 (K): CB 32.877 32.877 32.895 -0.018 RESID 60 (K): H 7.751 7.751 8.081 -0.330 RESID 61 (K): N 121.691 121.691 119.392 2.299 RESID 61 (K): HA 4.160 4.160 4.156 0.004 RESID 61 (K): C 176.731 176.731 176.235 0.496 RESID 61 (K): CA 56.804 56.804 57.497 -0.693 RESID 61 (K): CB 32.910 32.910 30.641 2.269 RESID 61 (K): H 7.963 7.963 8.147 -0.184 RESID 62 (Q): N 120.611 120.611 121.375 -0.764 RESID 62 (Q): HA 4.240 4.240 4.480 -0.240 RESID 62 (Q): C 175.696 175.696 175.036 0.660 RESID 62 (Q): CA 56.416 56.416 55.329 1.087 RESID 62 (Q): CB 29.722 29.722 29.570 0.152 RESID 62 (Q): H 8.177 8.177 8.488 -0.311 RESID 63 (F): N 119.964 119.964 119.595 0.369 RESID 63 (F): HA 4.750 4.750 4.190 0.560 RESID 63 (F): C 175.958 175.958 174.986 0.972 RESID 63 (F): CA 57.339 57.339 58.342 -1.003 RESID 63 (F): CB 39.813 39.813 38.688 1.125 RESID 63 (F): H 7.990 7.990 8.015 -0.025 RESID 64 (G): N 110.674 110.674 111.267 -0.593 RESID 64 (G): C 174.297 174.297 172.254 2.043 RESID 64 (G): CA 45.306 45.306 44.636 0.670 RESID 64 (G): H 8.427 8.427 7.802 0.625 RESID 65 (A): N 124.213 124.213 121.610 2.603 RESID 65 (A): HA 4.260 4.260 4.632 -0.372 RESID 65 (A): C 178.028 178.028 176.937 1.091 RESID 65 (A): CA 53.400 53.400 53.243 0.157 RESID 65 (A): CB 19.372 19.372 20.281 -0.909 RESID 65 (A): H 8.316 8.316 8.404 -0.088 RESID 66 (E): N 117.489 117.489 117.991 -0.502 RESID 66 (E): HA 4.240 4.240 4.556 -0.316 RESID 66 (E): C 175.127 175.127 176.762 -1.635 RESID 66 (E): CA 57.205 57.205 55.920 1.285 RESID 66 (E): CB 29.924 29.924 30.462 -0.538 RESID 66 (E): H 8.697 8.697 8.640 0.057 RESID 67 (C): N 119.305 119.305 118.323 0.982 RESID 67 (C): HA 4.310 4.310 4.667 -0.357 RESID 67 (C): C 172.436 172.436 174.564 -2.128 RESID 67 (C): CA 53.300 53.300 58.285 -4.985 RESID 67 (C): CB 41.122 41.122 28.341 12.781 RESID 67 (C): H 7.758 7.758 8.140 -0.382 RESID 68 (K): N 123.248 123.248 120.279 2.969 RESID 68 (K): HA 4.680 4.680 4.626 0.054 RESID 68 (K): C 174.804 174.804 174.776 0.028 RESID 68 (K): CA 54.009 54.009 55.327 -1.318 RESID 68 (K): CB 33.651 33.651 34.864 -1.213 RESID 68 (K): H 8.174 8.174 8.302 -0.128 RESID 69 (Y): N 122.635 122.635 121.414 1.221 RESID 69 (Y): HA 4.410 4.410 4.915 -0.505 RESID 69 (Y): C 174.602 174.602 175.773 -1.171 RESID 69 (Y): CA 58.204 58.204 57.032 1.172 RESID 69 (Y): CB 42.100 42.100 40.004 2.096 RESID 69 (Y): H 8.769 8.769 8.554 0.215 RESID 70 (Q): N 120.984 120.984 125.788 -4.804 RESID 70 (Q): HA 4.590 4.590 4.820 -0.230 RESID 70 (Q): C 175.634 175.634 174.424 1.210 RESID 70 (Q): CA 54.108 54.108 54.266 -0.158 RESID 70 (Q): CB 29.900 29.900 30.790 -0.890 RESID 70 (Q): H 8.573 8.573 8.575 -0.002 RESID 71 (F): N 127.389 127.389 122.978 4.411 RESID 71 (F): HA 4.970 4.970 5.392 -0.422 RESID 71 (F): C 177.149 177.149 175.061 2.088 RESID 71 (F): CA 58.976 58.976 55.274 3.702 RESID 71 (F): CB 40.837 40.837 40.594 0.243 RESID 71 (F): H 9.255 9.255 8.533 0.722 RESID 72 (Q): N 121.514 121.514 121.987 -0.473 RESID 72 (Q): HA 4.440 4.440 4.513 -0.073 RESID 72 (Q): C 176.721 176.721 175.374 1.347 RESID 72 (Q): CA 54.707 54.707 55.066 -0.359 RESID 72 (Q): CB 29.983 29.983 30.556 -0.573 RESID 72 (Q): H 8.273 8.273 8.970 -0.697 RESID 73 (A): N 122.414 122.414 124.412 -1.998 RESID 73 (A): HA 4.220 4.220 4.268 -0.048 RESID 73 (A): C 178.776 178.776 176.247 2.529 RESID 73 (A): CA 52.751 52.751 52.403 0.348 RESID 73 (A): CB 19.559 19.559 18.520 1.039 RESID 73 (A): H 8.293 8.293 8.779 -0.486 RESID 74 (W): N 120.412 120.412 124.818 -4.406 RESID 74 (W): HA 4.260 4.260 4.879 -0.619 RESID 74 (W): C 178.290 178.290 175.971 2.319 RESID 74 (W): CA 58.982 58.982 57.776 1.206 RESID 74 (W): CB 30.633 30.633 30.366 0.267 RESID 74 (W): H 8.136 8.136 8.799 -0.663 RESID 75 (G): N 109.881 109.881 108.720 1.161 RESID 75 (G): C 177.700 177.700 173.082 4.618 RESID 75 (G): CA 44.287 44.287 44.589 -0.302 RESID 75 (G): H 8.763 8.763 7.853 0.910 RESID 76 (E): N 116.900 116.900 122.599 -5.699 RESID 76 (E): HA 4.230 4.230 4.432 -0.202 RESID 76 (E): C 177.770 177.770 175.842 1.928 RESID 76 (E): CA 55.700 55.700 54.857 0.843 RESID 76 (E): CB 30.600 30.600 31.402 -0.802 RESID 76 (E): H 8.400 8.400 8.359 0.041 RESID 77 (C): N 121.846 121.846 122.083 -0.237 RESID 77 (C): HA 4.150 4.150 4.331 -0.181 RESID 77 (C): C 174.117 174.117 174.107 0.010 RESID 77 (C): CA 56.706 56.706 59.030 -2.324 RESID 77 (C): CB 41.056 41.056 27.214 13.842 RESID 77 (C): H 8.980 8.980 8.871 0.109 RESID 78 (D): N 131.728 131.728 128.064 3.664 RESID 78 (D): HA 3.370 3.370 4.920 -1.550 RESID 78 (D): C 176.890 176.890 177.262 -0.372 RESID 78 (D): CA 53.492 53.492 54.590 -1.098 RESID 78 (D): CB 41.819 41.819 41.206 0.613 RESID 78 (D): H 8.279 8.279 8.836 -0.557 RESID 79 (L): N 127.191 127.191 124.430 2.761 RESID 79 (L): HA 3.990 3.990 4.208 -0.218 RESID 79 (L): C 178.627 178.627 178.024 0.603 RESID 79 (L): CA 57.179 57.179 57.582 -0.403 RESID 79 (L): CB 41.642 41.642 41.771 -0.129 RESID 79 (L): H 8.763 8.763 8.421 0.342 RESID 80 (N): N 116.238 116.238 118.528 -2.290 RESID 80 (N): HA 4.590 4.590 4.625 -0.035 RESID 80 (N): C 176.905 176.905 176.298 0.607 RESID 80 (N): CA 55.800 55.800 54.787 1.013 RESID 80 (N): CB 39.151 39.151 38.597 0.554 RESID 80 (N): H 8.746 8.746 8.471 0.275 RESID 81 (T): N 108.459 108.459 111.388 -2.929 RESID 81 (T): HA 4.240 4.240 4.398 -0.158 RESID 81 (T): C 174.727 174.727 175.312 -0.585 RESID 81 (T): CA 61.540 61.540 61.728 -0.188 RESID 81 (T): CB 70.900 70.900 70.351 0.549 RESID 81 (T): H 7.666 7.666 7.507 0.159 RESID 82 (A): N 122.870 122.870 123.283 -0.413 RESID 82 (A): HA 3.820 3.820 3.995 -0.175 RESID 82 (A): C 176.506 176.506 175.433 1.073 RESID 82 (A): CA 53.603 53.603 53.582 0.021 RESID 82 (A): CB 17.013 17.013 17.389 -0.376 RESID 82 (A): H 8.687 8.687 8.198 0.489 RESID 83 (L): N 117.374 117.374 116.612 0.762 RESID 83 (L): HA 5.031 5.031 4.784 0.247 RESID 83 (L): C 177.616 177.616 175.582 2.034 RESID 83 (L): CA 54.098 54.098 53.311 0.787 RESID 83 (L): CB 46.622 46.622 45.685 0.937 RESID 83 (L): H 7.353 7.353 7.373 -0.020 RESID 84 (K): N 122.053 122.053 120.173 1.880 RESID 84 (K): HA 4.940 4.940 4.875 0.065 RESID 84 (K): C 175.449 175.449 175.231 0.218 RESID 84 (K): CA 54.287 54.287 54.848 -0.561 RESID 84 (K): CB 36.060 36.060 35.084 0.976 RESID 84 (K): H 9.043 9.043 9.114 -0.071 RESID 85 (T): N 114.896 114.896 119.209 -4.313 RESID 85 (T): HA 5.820 5.820 5.141 0.679 RESID 85 (T): C 174.123 174.123 173.796 0.327 RESID 85 (T): CA 61.226 61.226 61.289 -0.063 RESID 85 (T): CB 72.857 72.857 71.744 1.113 RESID 85 (T): H 9.011 9.011 8.603 0.408 RESID 86 (R): N 123.804 123.804 123.968 -0.164 RESID 86 (R): C 173.792 173.792 174.247 -0.455 RESID 86 (R): CA 56.720 56.720 55.059 1.661 RESID 86 (R): CB 33.185 33.185 34.665 -1.480 RESID 86 (R): H 9.056 9.056 9.038 0.018 RESID 87 (T): N 117.796 117.796 118.222 -0.426 RESID 87 (T): HA 5.270 5.270 5.293 -0.023 RESID 87 (T): C 173.939 173.939 173.481 0.458 RESID 87 (T): CA 61.003 61.003 61.112 -0.109 RESID 87 (T): CB 71.091 71.091 71.668 -0.577 RESID 87 (T): H 8.387 8.387 8.299 0.088 RESID 88 (G): N 112.501 112.501 110.536 1.965 RESID 88 (G): C 171.645 171.645 171.927 -0.282 RESID 88 (G): CA 44.657 44.657 44.222 0.435 RESID 88 (G): H 9.074 9.074 9.280 -0.206 RESID 89 (S): N 115.802 115.802 115.734 0.068 RESID 89 (S): HA 5.260 5.260 5.171 0.089 RESID 89 (S): C 174.767 174.767 173.253 1.514 RESID 89 (S): CA 56.512 56.512 57.075 -0.563 RESID 89 (S): CB 65.434 65.434 66.931 -1.497 RESID 89 (S): H 8.217 8.217 8.645 -0.428 RESID 90 (L): N 128.595 128.595 124.589 4.006 RESID 90 (L): HA 3.420 3.420 4.628 -1.208 RESID 90 (L): C 176.399 176.399 176.875 -0.476 RESID 90 (L): CA 56.558 56.558 54.916 1.642 RESID 90 (L): CB 43.006 43.006 41.998 1.008 RESID 90 (L): H 8.555 8.555 8.962 -0.407 RESID 91 (K): N 128.646 128.646 126.079 2.567 RESID 91 (K): HA 4.330 4.330 4.443 -0.113 RESID 91 (K): C 176.318 176.318 176.487 -0.169 RESID 91 (K): CA 56.103 56.103 56.942 -0.839 RESID 91 (K): CB 33.565 33.565 33.800 -0.235 RESID 91 (K): H 9.065 9.065 8.600 0.465 RESID 92 (R): N 118.834 118.834 118.940 -0.106 RESID 92 (R): HA 4.220 4.220 4.440 -0.220 RESID 92 (R): C 173.259 173.259 173.639 -0.380 RESID 92 (R): CA 56.259 56.259 56.270 -0.011 RESID 92 (R): CB 32.623 32.623 33.493 -0.870 RESID 92 (R): H 7.641 7.641 7.818 -0.177 RESID 93 (A): N 127.574 127.574 127.462 0.112 RESID 93 (A): HA 4.870 4.870 4.776 0.094 RESID 93 (A): C 177.037 177.037 175.934 1.103 RESID 93 (A): CA 50.949 50.949 50.606 0.343 RESID 93 (A): CB 21.664 21.664 20.837 0.827 RESID 93 (A): H 8.451 8.451 8.416 0.035 RESID 94 (L): N 123.296 123.296 121.362 1.934 RESID 94 (L): HA 4.250 4.250 4.408 -0.158 RESID 94 (L): C 177.256 177.256 178.615 -1.359 RESID 94 (L): CA 55.137 55.137 53.737 1.400 RESID 94 (L): CB 42.697 42.697 42.983 -0.286 RESID 94 (L): H 8.654 8.654 8.455 0.199 RESID 95 (H): N 116.413 116.413 119.613 -3.200 RESID 95 (H): HA 4.430 4.430 4.431 -0.001 RESID 95 (H): C 174.801 174.801 175.595 -0.794 RESID 95 (H): CA 56.400 56.400 58.816 -2.416 RESID 95 (H): CB 28.218 28.218 30.151 -1.933 RESID 95 (H): H 8.642 8.642 8.463 0.179 RESID 96 (N): N 115.824 115.824 117.614 -1.790 RESID 96 (N): HA 4.450 4.450 4.783 -0.333 RESID 96 (N): C 175.026 175.026 173.796 1.230 RESID 96 (N): CA 53.692 53.692 52.614 1.078 RESID 96 (N): CB 38.056 38.056 38.285 -0.229 RESID 96 (N): H 8.461 8.461 8.242 0.219 RESID 97 (A): N 122.558 122.558 122.810 -0.252 RESID 97 (A): HA 4.130 4.130 4.565 -0.435 RESID 97 (A): C 177.337 177.337 175.621 1.716 RESID 97 (A): CA 53.430 53.430 51.822 1.608 RESID 97 (A): CB 20.204 20.204 20.948 -0.744 RESID 97 (A): H 7.791 7.791 7.277 0.514 RESID 98 (E): N 120.504 120.504 123.266 -2.762 RESID 98 (E): HA 4.320 4.320 4.583 -0.263 RESID 98 (E): C 176.154 176.154 175.254 0.900 RESID 98 (E): CA 56.630 56.630 55.890 0.740 RESID 98 (E): CB 29.496 29.496 30.382 -0.886 RESID 98 (E): H 8.478 8.478 8.454 0.024 RESID 99 (C): N 122.399 122.399 121.813 0.586 RESID 99 (C): HA 4.820 4.820 4.777 0.043 RESID 99 (C): C 174.711 174.711 174.404 0.307 RESID 99 (C): CA 53.985 53.985 57.953 -3.968 RESID 99 (C): CB 44.177 44.177 29.967 14.210 RESID 99 (C): H 7.978 7.978 8.685 -0.707 RESID 100 (Q): N 123.539 123.539 122.751 0.788 RESID 100 (Q): HA 4.300 4.300 4.373 -0.073 RESID 100 (Q): C 178.317 178.317 175.201 3.116 RESID 100 (Q): CA 56.157 56.157 55.953 0.204 RESID 100 (Q): CB 29.303 29.303 29.474 -0.171 RESID 100 (Q): H 8.864 8.864 8.576 0.288 RESID 101 (K): N 125.153 125.153 120.422 4.731 RESID 101 (K): HA 4.020 4.020 4.205 -0.185 RESID 101 (K): C 176.669 176.669 176.045 0.624 RESID 101 (K): CA 59.876 59.876 58.242 1.634 RESID 101 (K): CB 32.760 32.760 32.754 0.006 RESID 101 (K): H 9.063 9.063 8.589 0.474 RESID 102 (T): N 111.208 111.208 110.167 1.041 RESID 102 (T): HA 5.260 5.260 4.828 0.432 RESID 102 (T): C 173.097 173.097 173.138 -0.041 RESID 102 (T): CA 59.922 59.922 60.934 -1.012 RESID 102 (T): CB 71.788 71.788 71.012 0.776 RESID 102 (T): H 7.706 7.706 7.454 0.252 RESID 103 (V): N 117.395 117.395 121.322 -3.927 RESID 103 (V): HA 4.510 4.510 4.671 -0.161 RESID 103 (V): C 174.132 174.132 174.028 0.104 RESID 103 (V): CA 59.538 59.538 60.400 -0.862 RESID 103 (V): CB 35.523 35.523 34.919 0.604 RESID 103 (V): H 8.192 8.192 9.176 -0.984 RESID 104 (T): N 117.862 117.862 121.611 -3.749 RESID 104 (T): HA 5.098 5.098 5.136 -0.037 RESID 104 (T): C 173.646 173.646 173.712 -0.066 RESID 104 (T): CA 61.458 61.458 61.757 -0.299 RESID 104 (T): CB 71.177 71.177 70.830 0.347 RESID 104 (T): H 8.332 8.332 8.305 0.027 RESID 105 (I): N 124.431 124.431 123.927 0.504 RESID 105 (I): HA 4.670 4.670 4.671 -0.001 RESID 105 (I): C 174.296 174.296 173.545 0.751 RESID 105 (I): CA 59.695 59.695 59.764 -0.069 RESID 105 (I): CB 41.116 41.116 41.210 -0.094 RESID 105 (I): H 8.868 8.868 8.846 0.022 RESID 106 (S): N 118.430 118.430 119.832 -1.402 RESID 106 (S): HA 3.760 3.760 5.046 -1.286 RESID 106 (S): C 173.441 173.441 173.739 -0.298 RESID 106 (S): CA 56.877 56.877 56.948 -0.071 RESID 106 (S): CB 67.115 67.115 65.283 1.832 RESID 106 (S): H 8.559 8.559 8.483 0.076 RESID 107 (K): N 121.976 121.976 122.504 -0.528 RESID 107 (K): CA 53.625 53.625 53.328 0.297 RESID 107 (K): CB 35.515 35.515 34.791 0.724 RESID 107 (K): H 9.060 9.060 9.015 0.045 RESID 108 (P): HA 4.940 4.940 4.314 0.626 RESID 108 (P): C 176.741 176.741 176.219 0.522 RESID 108 (P): CA 62.870 62.870 62.880 -0.010 RESID 108 (P): CB 32.590 32.590 31.581 1.009 RESID 109 (C): N 118.313 118.313 123.828 -5.515 RESID 109 (C): HA 4.501 4.501 4.593 -0.092 RESID 109 (C): C 173.369 173.369 176.351 -2.982 RESID 109 (C): CA 55.950 55.950 57.264 -1.314 RESID 109 (C): CB 44.620 44.620 29.106 15.514 RESID 109 (C): H 8.237 8.237 8.389 -0.152 RESID 110 (G): N 108.677 108.677 111.238 -2.561 RESID 110 (G): C 173.455 173.455 173.846 -0.391 RESID 110 (G): CA 45.276 45.276 46.206 -0.930 RESID 110 (G): H 8.220 8.220 8.700 -0.480 RESID 111 (K): N 121.361 121.361 123.958 -2.597 RESID 111 (K): HA 4.270 4.270 4.502 -0.232 RESID 111 (K): C 176.597 176.597 175.766 0.831 RESID 111 (K): CA 56.420 56.420 55.725 0.695 RESID 111 (K): CB 33.470 33.470 32.671 0.799 RESID 111 (K): H 8.239 8.239 7.836 0.403 RESID 112 (L): N 123.971 123.971 123.051 0.920 RESID 112 (L): HA 4.410 4.410 4.083 0.327 RESID 112 (L): C 177.404 177.404 176.129 1.275 RESID 112 (L): CA 55.150 55.150 55.018 0.132 RESID 112 (L): CB 42.349 42.349 40.489 1.860 RESID 112 (L): H 8.340 8.340 8.887 -0.547 RESID 113 (T): N 116.653 116.653 113.661 2.992 RESID 113 (T): HA 4.310 4.310 4.409 -0.099 RESID 113 (T): C 174.082 174.082 174.331 -0.249 RESID 113 (T): CA 61.676 61.676 62.080 -0.404 RESID 113 (T): CB 69.090 69.090 69.239 -0.149 RESID 113 (T): H 8.150 8.150 8.074 0.076 RESID 114 (K): N 125.770 125.770 127.173 -1.403 RESID 114 (K): CA 54.157 54.157 54.483 -0.326 RESID 114 (K): CB 32.820 32.820 33.334 -0.514 RESID 114 (K): H 8.290 8.290 8.418 -0.128 RESID 115 (P): HA 4.350 4.350 4.525 -0.175 RESID 115 (P): C 176.679 176.679 176.228 0.451 RESID 115 (P): CA 62.960 62.960 62.856 0.104 RESID 115 (P): CB 31.860 31.860 32.381 -0.521 RESID 116 (K): N 123.818 123.818 121.734 2.084 RESID 116 (K): CA 54.338 54.338 55.014 -0.676 RESID 116 (K): CB 32.913 32.913 33.246 -0.333 RESID 116 (K): H 8.441 8.441 8.587 -0.146 RESID 117 (P): HA 4.403 4.403 4.380 0.023 RESID 117 (P): C 177.038 177.038 176.286 0.752 RESID 117 (P): CA 63.360 63.360 62.987 0.373 RESID 117 (P): CB 32.060 32.060 30.542 1.518 RESID 118 (Q): N 121.596 121.596 120.498 1.098 RESID 118 (Q): HA 4.270 4.270 4.171 0.099 RESID 118 (Q): C 175.963 175.963 175.862 0.101 RESID 118 (Q): CA 55.916 55.916 55.720 0.196 RESID 118 (Q): CB 29.743 29.743 29.200 0.543 RESID 118 (Q): H 8.510 8.510 8.203 0.307 RESID 119 (A): N 126.073 126.073 123.588 2.485 RESID 119 (A): HA 4.270 4.270 4.315 -0.045 RESID 119 (A): C 177.921 177.921 176.815 1.106 RESID 119 (A): CA 52.765 52.765 52.517 0.248 RESID 119 (A): CB 19.501 19.501 19.031 0.470 RESID 119 (A): H 8.389 8.389 7.928 0.461 RESID 120 (E): N 121.107 121.107 123.746 -2.639 RESID 120 (E): HA 4.260 4.260 4.706 -0.446 RESID 120 (E): C 176.819 176.819 175.426 1.393 RESID 120 (E): CA 56.680 56.680 55.824 0.856 RESID 120 (E): CB 30.482 30.482 31.385 -0.903 RESID 120 (E): H 8.441 8.441 8.559 -0.118 RESID 121 (S): N 117.791 117.791 119.316 -1.525 RESID 121 (S): HA 4.410 4.410 4.778 -0.368 RESID 121 (S): C 174.892 174.892 174.695 0.197 RESID 121 (S): CA 58.548 58.548 57.520 1.028 RESID 121 (S): CB 63.668 63.668 65.007 -1.339 RESID 121 (S): H 8.379 8.379 8.446 -0.067 RESID 122 (K): N 123.955 123.955 117.028 6.927 RESID 122 (K): CA 56.474 56.474 57.823 -1.349 RESID 122 (K): CB 33.335 33.335 31.027 2.308 RESID 122 (K): H 8.329 8.329 8.844 -0.515 RESID 125 (K): HA 4.310 4.310 4.099 0.211 RESID 125 (K): C 176.721 176.721 176.774 -0.053 RESID 125 (K): CA 56.580 56.580 57.784 -1.204 RESID 125 (K): CB 32.810 32.810 32.688 0.122 RESID 126 (K): N 122.569 122.569 121.119 1.450 RESID 126 (K): HA 4.320 4.320 4.348 -0.028 RESID 126 (K): C 176.512 176.512 175.358 1.154 RESID 126 (K): CA 56.440 56.440 55.818 0.622 RESID 126 (K): CB 33.057 33.057 32.963 0.094 RESID 126 (K): H 8.169 8.169 7.810 0.359 RESID 127 (E): N 123.450 123.450 122.092 1.358 RESID 127 (E): HA 4.310 4.310 4.452 -0.142 RESID 127 (E): C 176.800 176.800 175.972 0.828 RESID 127 (E): CA 56.474 56.474 55.249 1.224 RESID 127 (E): CB 30.620 30.620 31.532 -0.912 RESID 127 (E): H 8.459 8.459 8.384 0.075 RESID 128 (G): N 110.800 110.800 111.638 -0.838 RESID 128 (G): CA 45.300 45.300 44.810 0.490 RESID 128 (G): H 8.440 8.440 8.385 0.055 RESID 129 (K): HA 4.270 4.270 4.263 0.007 RESID 129 (K): C 176.516 176.516 175.782 0.734 RESID 129 (K): CA 56.480 56.480 55.301 1.179 RESID 129 (K): CB 32.860 32.860 30.979 1.881 RESID 130 (K): N 124.071 124.071 122.835 1.236 RESID 130 (K): HA 4.270 4.270 4.486 -0.216 RESID 130 (K): C 176.545 176.545 175.201 1.344 RESID 130 (K): CA 56.495 56.495 55.958 0.537 RESID 130 (K): CB 33.020 33.020 34.161 -1.141 RESID 130 (K): H 8.409 8.409 8.132 0.277 RESID 131 (Q): N 122.710 122.710 125.111 -2.401 RESID 131 (Q): HA 4.440 4.440 4.585 -0.145 RESID 131 (Q): C 175.866 175.866 174.781 1.085 RESID 131 (Q): CA 56.016 56.016 56.053 -0.037 RESID 131 (Q): CB 29.663 29.663 29.570 0.093 RESID 131 (Q): H 8.467 8.467 8.553 -0.086 RESID 132 (E): N 123.586 123.586 124.787 -1.201 RESID 132 (E): HA 4.250 4.250 4.568 -0.318 RESID 132 (E): C 176.354 176.354 175.373 0.981 RESID 132 (E): CA 56.537 56.537 55.264 1.273 RESID 132 (E): CB 30.614 30.614 30.722 -0.108 RESID 132 (E): H 8.490 8.490 8.542 -0.052 RESID 133 (K): N 123.918 123.918 121.133 2.785 RESID 133 (K): HA 4.280 4.280 4.322 -0.042 RESID 133 (K): C 176.232 176.232 175.886 0.346 RESID 133 (K): CA 56.311 56.311 56.285 0.027 RESID 133 (K): CB 33.137 33.137 32.647 0.490 RESID 133 (K): H 8.373 8.373 8.370 0.003 RESID 134 (M): N 122.994 122.994 123.552 -0.558 RESID 134 (M): HA 4.480 4.480 4.476 0.004 RESID 134 (M): C 175.946 175.946 175.994 -0.048 RESID 134 (M): CA 55.563 55.563 53.961 1.602 RESID 134 (M): CB 32.010 32.010 31.635 0.375 RESID 134 (M): H 8.436 8.436 8.555 -0.119 RESID 135 (L): N 124.454 124.454 124.661 -0.207 RESID 135 (L): HA 4.380 4.380 4.076 0.304 RESID 135 (L): C 176.158 176.158 176.456 -0.298 RESID 135 (L): CA 55.225 55.225 55.465 -0.240 RESID 135 (L): CB 42.654 42.654 41.307 1.347 RESID 135 (L): H 8.285 8.285 8.725 -0.440 N HA C CA CB H RESID 6 (P): ----- -0.142 0.375 0.323 -0.432 ----- RESID 7 (E): 2.885 0.164 0.751 -0.988 1.520 -0.194 RESID 8 (K): -1.320 0.071 1.436 0.418 0.163 0.232 RESID 9 (K): 2.662 0.223 1.873 -0.065 0.311 0.350 RESID 10 (V): 1.833 -0.252 1.472 0.437 -0.801 -0.149 RESID 11 (K): 1.508 -0.293 0.425 -0.017 0.494 0.097 RESID 12 (K): 2.875 -0.207 -0.165 0.378 0.520 -0.331 RESID 13 (S): 1.577 -0.057 0.650 -0.076 2.279 0.160 RESID 14 (D): 3.469 -0.197 -0.227 0.333 -1.911 0.898 RESID 15 (C): -0.034 0.455 0.476 -3.875 16.670 -0.909 RESID 16 (G): 5.072 ----- 0.776 -0.652 ----- 0.726 RESID 17 (E): -0.884 -0.410 0.856 1.499 -2.074 -0.234 RESID 18 (W): 1.590 -0.384 -0.163 0.802 1.163 0.016 RESID 19 (Q): 1.968 0.157 0.401 -0.221 -0.023 0.237 RESID 20 (W): 1.211 0.482 1.190 0.175 1.839 0.280 RESID 21 (S): 1.428 -0.561 -0.053 0.079 1.252 0.281 RESID 22 (V): -3.279 -0.304 -0.337 0.837 -0.326 -0.089 RESID 23 (C): -1.301 -0.297 -2.277 -1.843 16.373 -0.034 RESID 24 (V): 11.649 -0.502 ----- 0.629 0.469 -0.250 RESID 25 (P): ----- -0.177 0.329 0.004 -0.753 ----- RESID 26 (T): 6.727 -0.413 0.896 2.094 -0.237 0.735 RESID 27 (S): 0.481 0.047 -0.740 0.768 -0.159 1.157 RESID 28 (G): 0.496 ----- -1.611 -0.146 ----- -0.396 RESID 29 (D): -3.681 -0.020 0.580 -0.429 2.917 0.222 RESID 30 (C): -3.895 -0.248 -3.298 -3.928 22.476 -0.346 RESID 31 (G): 1.434 ----- 1.066 -0.171 ----- 1.272 RESID 32 (L): 1.047 0.139 1.471 1.078 -0.126 0.124 RESID 33 (G): -3.368 ----- 1.046 1.508 ----- 0.419 RESID 34 (T): 1.152 -0.175 -0.080 0.358 0.536 -0.748 RESID 35 (R): 0.376 0.059 0.010 -0.442 -0.947 -0.175 RESID 36 (E): -0.682 0.019 0.511 0.228 -0.227 -0.009 RESID 37 (G): 3.493 ----- 0.099 -0.014 ----- 0.172 RESID 38 (T): 2.015 0.268 0.053 -0.620 0.433 0.527 RESID 39 (R): -4.352 -0.108 0.149 0.581 -0.124 -0.660 RESID 40 (T): -2.389 -0.248 0.828 0.027 -1.153 0.091 RESID 41 (G): 1.943 ----- 1.591 0.539 ----- 0.184 RESID 42 (A): 7.516 -0.035 0.645 0.315 -0.013 0.327 RESID 43 (E): 0.522 -0.046 0.477 -0.600 -1.302 0.513 RESID 44 (C): -1.358 ----- 0.438 -3.164 13.758 -0.252 RESID 45 (K): 4.668 -0.081 0.906 2.017 -2.125 0.692 RESID 46 (Q): 2.010 0.636 0.366 -1.109 2.156 -1.050 RESID 47 (T): 4.870 0.405 0.206 -0.565 2.414 0.462 RESID 48 (M): -2.894 0.202 -0.191 0.898 -1.244 -0.435 RESID 49 (K): 1.815 -0.283 -0.608 0.442 -0.382 -0.486 RESID 50 (T): -3.739 0.187 -0.014 -0.149 0.593 0.072 RESID 51 (Q): -0.534 -0.103 0.174 -0.196 0.662 -0.249 RESID 52 (R): 3.407 -0.151 -0.503 1.179 0.196 -0.015 RESID 53 (C): -3.585 -0.344 -3.141 -3.362 18.422 -0.608 RESID 54 (K): -0.628 0.309 0.395 -0.090 2.746 0.244 RESID 55 (I): 4.223 0.031 ----- -0.773 0.883 0.265 RESID 56 (P): ----- -0.123 0.670 1.231 1.442 ----- RESID 57 (C): -6.295 -0.370 0.492 -3.149 17.443 0.248 RESID 58 (N): -3.492 -0.031 -0.196 0.185 -1.032 0.446 RESID 59 (W): 2.816 0.185 0.107 -0.194 2.433 -0.296 RESID 60 (K): 3.732 -0.082 0.314 0.115 -0.018 -0.330 RESID 61 (K): 2.299 0.004 0.496 -0.693 2.269 -0.184 RESID 62 (Q): -0.764 -0.240 0.660 1.087 0.152 -0.311 RESID 63 (F): 0.369 0.560 0.972 -1.003 1.125 -0.025 RESID 64 (G): -0.593 ----- 2.043 0.670 ----- 0.625 RESID 65 (A): 2.603 -0.372 1.091 0.157 -0.909 -0.088 RESID 66 (E): -0.502 -0.316 -1.635 1.285 -0.538 0.057 RESID 67 (C): 0.982 -0.357 -2.128 -4.985 12.781 -0.382 RESID 68 (K): 2.969 0.054 0.028 -1.318 -1.213 -0.128 RESID 69 (Y): 1.221 -0.505 -1.171 1.172 2.096 0.215 RESID 70 (Q): -4.804 -0.230 1.210 -0.158 -0.890 -0.002 RESID 71 (F): 4.411 -0.422 2.088 3.702 0.243 0.722 RESID 72 (Q): -0.473 -0.073 1.347 -0.359 -0.573 -0.697 RESID 73 (A): -1.998 -0.048 2.529 0.348 1.039 -0.486 RESID 74 (W): -4.406 -0.619 2.319 1.206 0.267 -0.663 RESID 75 (G): 1.161 ----- 4.618 -0.302 ----- 0.910 RESID 76 (E): -5.699 -0.202 1.928 0.843 -0.802 0.041 RESID 77 (C): -0.237 -0.181 0.010 -2.324 13.842 0.109 RESID 78 (D): 3.664 -1.550 -0.372 -1.098 0.613 -0.557 RESID 79 (L): 2.761 -0.218 0.603 -0.403 -0.129 0.342 RESID 80 (N): -2.290 -0.035 0.607 1.013 0.554 0.275 RESID 81 (T): -2.929 -0.158 -0.585 -0.188 0.549 0.159 RESID 82 (A): -0.413 -0.175 1.073 0.021 -0.376 0.489 RESID 83 (L): 0.762 0.247 2.034 0.787 0.937 -0.020 RESID 84 (K): 1.880 0.065 0.218 -0.561 0.976 -0.071 RESID 85 (T): -4.313 0.679 0.327 -0.063 1.113 0.408 RESID 86 (R): -0.164 ----- -0.455 1.661 -1.480 0.018 RESID 87 (T): -0.426 -0.023 0.458 -0.109 -0.577 0.088 RESID 88 (G): 1.965 ----- -0.282 0.435 ----- -0.206 RESID 89 (S): 0.068 0.089 1.514 -0.563 -1.497 -0.428 RESID 90 (L): 4.006 -1.208 -0.476 1.642 1.008 -0.407 RESID 91 (K): 2.567 -0.113 -0.169 -0.839 -0.235 0.465 RESID 92 (R): -0.106 -0.220 -0.380 -0.011 -0.870 -0.177 RESID 93 (A): 0.112 0.094 1.103 0.343 0.827 0.035 RESID 94 (L): 1.934 -0.158 -1.359 1.400 -0.286 0.199 RESID 95 (H): -3.200 -0.001 -0.794 -2.416 -1.933 0.179 RESID 96 (N): -1.790 -0.333 1.230 1.078 -0.229 0.219 RESID 97 (A): -0.252 -0.435 1.716 1.608 -0.744 0.514 RESID 98 (E): -2.762 -0.263 0.900 0.740 -0.886 0.024 RESID 99 (C): 0.586 0.043 0.307 -3.968 14.210 -0.707 RESID 100 (Q): 0.788 -0.073 3.116 0.204 -0.171 0.288 RESID 101 (K): 4.731 -0.185 0.624 1.634 0.006 0.474 RESID 102 (T): 1.041 0.432 -0.041 -1.012 0.776 0.252 RESID 103 (V): -3.927 -0.161 0.104 -0.862 0.604 -0.984 RESID 104 (T): -3.749 -0.037 -0.066 -0.299 0.347 0.027 RESID 105 (I): 0.504 -0.001 0.751 -0.069 -0.094 0.022 RESID 106 (S): -1.402 -1.286 -0.298 -0.071 1.832 0.076 RESID 107 (K): -0.528 ----- ----- 0.297 0.724 0.045 RESID 108 (P): ----- 0.626 0.522 -0.010 1.009 ----- RESID 109 (C): -5.515 -0.092 -2.982 -1.314 15.514 -0.152 RESID 110 (G): -2.561 ----- -0.391 -0.930 ----- -0.480 RESID 111 (K): -2.597 -0.232 0.831 0.695 0.799 0.403 RESID 112 (L): 0.920 0.327 1.275 0.132 1.860 -0.547 RESID 113 (T): 2.992 -0.099 -0.249 -0.404 -0.149 0.076 RESID 114 (K): -1.403 ----- ----- -0.326 -0.514 -0.128 RESID 115 (P): ----- -0.175 0.451 0.104 -0.521 ----- RESID 116 (K): 2.084 ----- ----- -0.676 -0.333 -0.146 RESID 117 (P): ----- 0.023 0.752 0.373 1.518 ----- RESID 118 (Q): 1.098 0.099 0.101 0.196 0.543 0.307 RESID 119 (A): 2.485 -0.045 1.106 0.248 0.470 0.461 RESID 120 (E): -2.639 -0.446 1.393 0.856 -0.903 -0.118 RESID 121 (S): -1.525 -0.368 0.197 1.028 -1.339 -0.067 RESID 122 (K): 6.927 ----- ----- -1.349 2.308 -0.515 RESID 125 (K): ----- 0.211 -0.053 -1.204 0.122 ----- RESID 126 (K): 1.450 -0.028 1.154 0.622 0.094 0.359 RESID 127 (E): 1.358 -0.142 0.828 1.224 -0.912 0.075 RESID 128 (G): -0.838 ----- ----- 0.490 ----- 0.055 RESID 129 (K): ----- 0.007 0.734 1.179 1.881 ----- RESID 130 (K): 1.236 -0.216 1.344 0.537 -1.141 0.277 RESID 131 (Q): -2.401 -0.145 1.085 -0.037 0.093 -0.086 RESID 132 (E): -1.201 -0.318 0.981 1.273 -0.108 -0.052 RESID 133 (K): 2.785 -0.042 0.346 0.027 0.490 0.003 RESID 134 (M): -0.558 0.004 -0.048 1.602 0.375 -0.119 RESID 135 (L): -0.207 0.304 -0.298 -0.240 1.347 -0.440 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 121 Average Difference: -0.396 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 127 Average Difference: 0.109 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 121 Average Difference: -0.395 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 129 Average Difference: 0.034 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 4.886 ppm Count: 118 Average Difference: -1.565 +/- 4.648 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 121 Average Difference: -0.024 +/- 0.416 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 120.137 1.603 RESID 2 (K): CA 56.298 56.298 55.831 0.467 RESID 2 (K): CB 33.384 33.384 32.978 0.406 RESID 2 (K): H 8.229 8.229 8.371 -0.142 RESID 6 (P): HA 4.400 4.400 4.736 -0.336 RESID 6 (P): C 176.964 176.964 175.974 0.990 RESID 6 (P): CA 63.200 63.200 63.052 0.148 RESID 6 (P): CB 32.100 32.100 32.324 -0.224 RESID 7 (E): N 122.285 122.285 118.831 3.454 RESID 7 (E): HA 4.260 4.260 4.505 -0.245 RESID 7 (E): C 176.226 176.226 174.881 1.345 RESID 7 (E): CA 56.493 56.493 55.142 1.351 RESID 7 (E): CB 30.610 30.610 32.001 -1.391 RESID 7 (E): H 8.551 8.551 8.193 0.358 RESID 8 (K): N 122.572 122.572 121.741 0.831 RESID 8 (K): HA 4.310 4.310 4.402 -0.092 RESID 8 (K): C 176.541 176.541 176.106 0.435 RESID 8 (K): CA 56.440 56.440 55.669 0.771 RESID 8 (K): CB 33.195 33.195 32.560 0.635 RESID 8 (K): H 8.346 8.346 8.420 -0.074 RESID 9 (K): N 123.843 123.843 125.367 -1.524 RESID 9 (K): HA 4.330 4.330 4.177 0.153 RESID 9 (K): C 176.390 176.390 175.579 0.811 RESID 9 (K): CA 56.537 56.537 56.708 -0.171 RESID 9 (K): CB 33.160 33.160 32.912 0.248 RESID 9 (K): H 8.505 8.505 8.710 -0.205 RESID 10 (V): N 123.043 123.043 123.109 -0.066 RESID 10 (V): HA 4.080 4.080 4.218 -0.138 RESID 10 (V): C 175.887 175.887 174.752 1.135 RESID 10 (V): CA 62.159 62.159 61.271 0.888 RESID 10 (V): CB 33.080 33.080 34.047 -0.967 RESID 10 (V): H 8.206 8.206 8.305 -0.099 RESID 11 (K): N 126.952 126.952 127.063 -0.111 RESID 11 (K): HA 4.320 4.320 4.642 -0.322 RESID 11 (K): C 176.257 176.257 175.504 0.753 RESID 11 (K): CA 56.085 56.085 55.774 0.311 RESID 11 (K): CB 33.320 33.320 33.004 0.316 RESID 11 (K): H 8.433 8.433 8.412 0.021 RESID 12 (K): N 125.023 125.023 122.337 2.686 RESID 12 (K): HA 4.260 4.260 4.605 -0.345 RESID 12 (K): C 176.306 176.306 176.245 0.061 RESID 12 (K): CA 56.605 56.605 55.429 1.176 RESID 12 (K): CB 33.443 33.443 34.788 -1.345 RESID 12 (K): H 8.446 8.446 8.503 -0.057 RESID 13 (S): N 117.836 117.836 117.604 0.232 RESID 13 (S): HA 4.460 4.460 4.495 -0.035 RESID 13 (S): C 174.456 174.456 174.434 0.022 RESID 13 (S): CA 57.950 57.950 57.760 0.190 RESID 13 (S): CB 64.048 64.048 63.875 0.173 RESID 13 (S): H 8.353 8.353 8.370 -0.017 RESID 14 (D): N 124.256 124.256 123.068 1.188 RESID 14 (D): HA 4.570 4.570 4.616 -0.046 RESID 14 (D): C 175.559 175.559 176.014 -0.455 RESID 14 (D): CA 54.045 54.045 53.916 0.129 RESID 14 (D): CB 41.037 41.037 41.819 -0.782 RESID 14 (D): H 8.479 8.479 8.503 -0.024 RESID 15 (C): N 117.954 117.954 118.813 -0.859 RESID 15 (C): HA 4.650 4.650 4.174 0.476 RESID 15 (C): C 175.354 175.354 174.192 1.162 RESID 15 (C): CA 55.413 55.413 59.973 -4.560 RESID 15 (C): CB 43.497 43.497 25.871 17.626 RESID 15 (C): H 7.901 7.901 8.725 -0.824 RESID 16 (G): N 112.694 112.694 110.044 2.650 RESID 16 (G): C 172.300 172.300 172.480 -0.180 RESID 16 (G): CA 44.224 44.224 44.099 0.125 RESID 16 (G): H 8.447 8.447 7.819 0.628 RESID 17 (E): N 118.500 118.500 119.500 -1.000 RESID 17 (E): HA 4.090 4.090 4.036 0.054 RESID 17 (E): C 177.571 177.571 176.919 0.652 RESID 17 (E): CA 55.900 55.900 55.523 0.377 RESID 17 (E): CB 30.500 30.500 30.759 -0.259 RESID 17 (E): H 8.250 8.250 8.438 -0.188 RESID 18 (W): N 122.718 122.718 121.153 1.565 RESID 18 (W): HA 4.040 4.040 4.346 -0.306 RESID 18 (W): C 176.310 176.310 176.620 -0.310 RESID 18 (W): CA 58.515 58.515 57.651 0.864 RESID 18 (W): CB 30.365 30.365 29.075 1.290 RESID 18 (W): H 8.319 8.319 8.200 0.119 RESID 19 (Q): N 123.305 123.305 122.218 1.087 RESID 19 (Q): HA 4.530 4.530 4.572 -0.042 RESID 19 (Q): C 175.571 175.571 174.717 0.854 RESID 19 (Q): CA 54.186 54.186 54.437 -0.251 RESID 19 (Q): CB 29.897 29.897 30.364 -0.467 RESID 19 (Q): H 9.140 9.140 8.639 0.501 RESID 20 (W): N 125.311 125.311 125.221 0.090 RESID 20 (W): HA 5.290 5.290 4.907 0.383 RESID 20 (W): C 177.596 177.596 176.953 0.643 RESID 20 (W): CA 56.651 56.651 55.968 0.683 RESID 20 (W): CB 32.720 32.720 31.443 1.277 RESID 20 (W): H 8.783 8.783 8.643 0.140 RESID 21 (S): N 120.041 120.041 117.305 2.736 RESID 21 (S): HA 4.440 4.440 4.866 -0.426 RESID 21 (S): C 173.795 173.795 173.454 0.341 RESID 21 (S): CA 57.292 57.292 57.024 0.268 RESID 21 (S): CB 65.435 65.435 65.194 0.242 RESID 21 (S): H 9.173 9.173 8.984 0.189 RESID 22 (V): N 115.336 115.336 117.753 -2.417 RESID 22 (V): HA 4.130 4.130 4.268 -0.138 RESID 22 (V): C 175.183 175.183 176.039 -0.856 RESID 22 (V): CA 62.008 62.008 60.961 1.047 RESID 22 (V): CB 32.859 32.859 32.200 0.659 RESID 22 (V): H 8.099 8.099 8.152 -0.053 RESID 23 (C): N 122.154 122.154 127.270 -5.116 RESID 23 (C): HA 4.330 4.330 4.255 0.075 RESID 23 (C): C 173.335 173.335 174.861 -1.526 RESID 23 (C): CA 56.598 56.598 59.490 -2.892 RESID 23 (C): CB 42.166 42.166 26.061 16.105 RESID 23 (C): H 8.433 8.433 8.572 -0.139 RESID 24 (V): N 133.008 133.008 130.685 2.323 RESID 24 (V): HA 4.260 4.260 4.449 -0.189 RESID 24 (V): CA 59.409 59.409 59.251 0.158 RESID 24 (V): CB 33.572 33.572 33.312 0.260 RESID 24 (V): H 8.790 8.790 8.395 0.395 RESID 25 (P): HA 4.380 4.380 4.547 -0.167 RESID 25 (P): C 176.853 176.853 177.180 -0.327 RESID 25 (P): CA 62.700 62.700 63.831 -1.131 RESID 25 (P): CB 31.600 31.600 31.705 -0.105 RESID 26 (T): N 121.729 121.729 111.045 10.684 RESID 26 (T): HA 3.970 3.970 4.050 -0.080 RESID 26 (T): C 174.891 174.891 174.582 0.309 RESID 26 (T): CA 65.598 65.598 64.072 1.526 RESID 26 (T): CB 69.136 69.136 67.790 1.345 RESID 26 (T): H 9.199 9.199 8.322 0.877 RESID 27 (S): N 115.495 115.495 114.233 1.262 RESID 27 (S): HA 4.590 4.590 4.091 0.499 RESID 27 (S): C 173.700 173.700 173.426 0.274 RESID 27 (S): CA 57.326 57.326 59.807 -2.481 RESID 27 (S): CB 64.749 64.749 63.584 1.165 RESID 27 (S): H 8.676 8.676 7.683 0.993 RESID 28 (G): N 111.492 111.492 108.638 2.854 RESID 28 (G): C 173.803 173.803 175.016 -1.213 RESID 28 (G): CA 45.965 45.965 45.056 0.909 RESID 28 (G): H 8.482 8.482 8.526 -0.044 RESID 29 (D): N 118.893 118.893 118.207 0.686 RESID 29 (D): HA 4.750 4.750 4.252 0.498 RESID 29 (D): C 175.806 175.806 174.396 1.410 RESID 29 (D): CA 53.476 53.476 56.364 -2.888 RESID 29 (D): CB 42.140 42.140 40.186 1.954 RESID 29 (D): H 8.412 8.412 8.881 -0.469 RESID 30 (C): N 113.937 113.937 119.684 -5.747 RESID 30 (C): HA 3.840 3.840 4.618 -0.778 RESID 30 (C): C 170.767 170.767 173.689 -2.922 RESID 30 (C): CA 56.060 56.060 58.625 -2.565 RESID 30 (C): CB 47.900 47.900 29.251 18.649 RESID 30 (C): H 7.983 7.983 7.946 0.037 RESID 31 (G): N 110.972 110.972 112.638 -1.666 RESID 31 (G): C 173.804 173.804 172.614 1.190 RESID 31 (G): CA 44.043 44.043 44.462 -0.419 RESID 31 (G): H 9.376 9.376 8.045 1.331 RESID 32 (L): N 123.077 123.077 122.582 0.495 RESID 32 (L): HA 4.440 4.440 4.573 -0.133 RESID 32 (L): C 177.802 177.802 175.968 1.834 RESID 32 (L): CA 55.904 55.904 53.883 2.021 RESID 32 (L): CB 42.825 42.825 44.255 -1.430 RESID 32 (L): H 8.493 8.493 8.307 0.186 RESID 33 (G): N 110.436 110.436 113.123 -2.687 RESID 33 (G): C 174.279 174.279 173.199 1.080 RESID 33 (G): CA 45.930 45.930 44.393 1.537 RESID 33 (G): H 8.658 8.658 8.263 0.395 RESID 34 (T): N 113.118 113.118 115.365 -2.247 RESID 34 (T): HA 5.166 5.166 4.943 0.223 RESID 34 (T): C 173.246 173.246 172.632 0.614 RESID 34 (T): CA 60.776 60.776 62.292 -1.516 RESID 34 (T): CB 72.892 72.892 72.778 0.114 RESID 34 (T): H 8.040 8.040 7.937 0.103 RESID 35 (R): N 120.371 120.371 122.392 -2.021 RESID 35 (R): HA 4.980 4.980 4.945 0.035 RESID 35 (R): C 173.802 173.802 173.855 -0.053 RESID 35 (R): CA 54.100 54.100 55.008 -0.908 RESID 35 (R): CB 33.790 33.790 34.791 -1.001 RESID 35 (R): H 9.104 9.104 9.358 -0.254 RESID 36 (E): N 122.259 122.259 123.922 -1.663 RESID 36 (E): HA 5.160 5.160 4.971 0.189 RESID 36 (E): C 175.960 175.960 175.463 0.497 RESID 36 (E): CA 55.209 55.209 55.407 -0.198 RESID 36 (E): CB 32.652 32.652 32.551 0.101 RESID 36 (E): H 8.750 8.750 8.980 -0.230 RESID 37 (G): N 116.895 116.895 110.519 6.376 RESID 37 (G): C 173.097 173.097 172.634 0.463 RESID 37 (G): CA 44.195 44.195 43.560 0.635 RESID 37 (G): H 9.479 9.479 9.099 0.380 RESID 38 (T): N 114.848 114.848 113.394 1.454 RESID 38 (T): HA 5.540 5.540 5.006 0.534 RESID 38 (T): C 173.004 173.004 172.869 0.135 RESID 38 (T): CA 59.751 59.751 60.438 -0.687 RESID 38 (T): CB 72.666 72.666 71.842 0.824 RESID 38 (T): H 8.485 8.485 8.073 0.412 RESID 39 (R): N 119.072 119.072 123.242 -4.170 RESID 39 (R): HA 4.640 4.640 4.526 0.114 RESID 39 (R): C 174.649 174.649 174.013 0.636 RESID 39 (R): CA 54.587 54.587 54.740 -0.153 RESID 39 (R): CB 33.285 33.285 33.459 -0.174 RESID 39 (R): H 8.231 8.231 8.609 -0.378 RESID 40 (T): N 111.009 111.009 116.784 -5.775 RESID 40 (T): HA 4.440 4.440 5.184 -0.744 RESID 40 (T): C 173.890 173.890 174.078 -0.188 RESID 40 (T): CA 60.431 60.431 59.507 0.924 RESID 40 (T): CB 71.163 71.163 71.319 -0.156 RESID 40 (T): H 8.097 8.097 7.723 0.373 RESID 41 (G): N 110.094 110.094 108.394 1.700 RESID 41 (G): C 174.489 174.489 174.384 0.105 RESID 41 (G): CA 45.487 45.487 44.125 1.362 RESID 41 (G): H 8.146 8.146 8.215 -0.069 RESID 42 (A): N 130.030 130.030 121.596 8.434 RESID 42 (A): HA 4.150 4.150 4.154 -0.004 RESID 42 (A): C 179.063 179.063 178.331 0.732 RESID 42 (A): CA 54.737 54.737 54.227 0.510 RESID 42 (A): CB 19.258 19.258 18.950 0.308 RESID 42 (A): H 8.844 8.844 8.396 0.448 RESID 43 (E): N 116.721 116.721 116.909 -0.188 RESID 43 (E): HA 4.350 4.350 4.305 0.045 RESID 43 (E): C 175.825 175.825 175.834 -0.009 RESID 43 (E): CA 54.964 54.964 55.640 -0.676 RESID 43 (E): CB 29.372 29.372 29.976 -0.604 RESID 43 (E): H 9.070 9.070 7.882 1.188 RESID 44 (C): N 120.031 120.031 119.982 0.049 RESID 44 (C): C 174.887 174.887 174.809 0.078 RESID 44 (C): CA 55.287 55.287 59.373 -4.086 RESID 44 (C): CB 41.215 41.215 26.926 14.289 RESID 44 (C): H 7.427 7.427 7.924 -0.497 RESID 45 (K): N 127.192 127.192 125.044 2.148 RESID 45 (K): HA 4.220 4.220 4.374 -0.154 RESID 45 (K): C 176.464 176.464 175.039 1.425 RESID 45 (K): CA 57.793 57.793 56.759 1.034 RESID 45 (K): CB 32.251 32.251 33.948 -1.697 RESID 45 (K): H 8.655 8.655 8.719 -0.064 RESID 46 (Q): N 119.454 119.454 116.443 3.011 RESID 46 (Q): HA 4.690 4.690 4.558 0.132 RESID 46 (Q): C 175.524 175.524 173.631 1.893 RESID 46 (Q): CA 55.759 55.759 55.407 0.352 RESID 46 (Q): CB 29.672 29.672 30.735 -1.063 RESID 46 (Q): H 7.831 7.831 7.571 0.260 RESID 47 (T): N 116.122 116.122 113.427 2.695 RESID 47 (T): HA 4.701 4.701 4.092 0.609 RESID 47 (T): C 173.458 173.458 172.404 1.054 RESID 47 (T): CA 61.693 61.693 63.230 -1.537 RESID 47 (T): CB 69.773 69.773 67.914 1.859 RESID 47 (T): H 8.633 8.633 8.317 0.316 RESID 48 (M): N 121.378 121.378 122.030 -0.652 RESID 48 (M): HA 5.610 5.610 4.919 0.691 RESID 48 (M): C 174.850 174.850 175.282 -0.432 RESID 48 (M): CA 55.321 55.321 54.788 0.533 RESID 48 (M): CB 36.529 36.529 37.136 -0.607 RESID 48 (M): H 7.838 7.838 8.243 -0.405 RESID 49 (K): N 123.748 123.748 122.640 1.108 RESID 49 (K): HA 4.560 4.560 4.912 -0.352 RESID 49 (K): C 173.773 173.773 174.969 -1.196 RESID 49 (K): CA 55.899 55.899 55.446 0.453 RESID 49 (K): CB 36.032 36.032 36.693 -0.661 RESID 49 (K): H 8.539 8.539 9.121 -0.582 RESID 50 (T): N 117.276 117.276 116.355 0.921 RESID 50 (T): HA 5.330 5.330 5.147 0.183 RESID 50 (T): C 174.047 174.047 174.158 -0.111 RESID 50 (T): CA 61.169 61.169 60.623 0.546 RESID 50 (T): CB 71.019 71.019 70.701 0.317 RESID 50 (T): H 8.416 8.416 8.305 0.111 RESID 51 (Q): N 123.996 123.996 123.130 0.866 RESID 51 (Q): HA 4.680 4.680 4.768 -0.088 RESID 51 (Q): C 174.453 174.453 174.303 0.150 RESID 51 (Q): CA 54.079 54.079 54.204 -0.125 RESID 51 (Q): CB 34.352 34.352 33.583 0.769 RESID 51 (Q): H 9.034 9.034 9.270 -0.236 RESID 52 (R): N 124.759 124.759 121.599 3.160 RESID 52 (R): HA 4.600 4.600 4.715 -0.115 RESID 52 (R): C 174.978 174.978 175.610 -0.632 RESID 52 (R): CA 56.600 56.600 55.562 1.038 RESID 52 (R): CB 30.812 30.812 31.111 -0.299 RESID 52 (R): H 8.520 8.520 8.411 0.109 RESID 53 (C): N 120.158 120.158 123.690 -3.532 RESID 53 (C): HA 4.130 4.130 4.568 -0.438 RESID 53 (C): C 170.755 170.755 174.721 -3.966 RESID 53 (C): CA 54.574 54.574 58.567 -3.993 RESID 53 (C): CB 47.178 47.178 28.158 19.020 RESID 53 (C): H 8.167 8.167 8.291 -0.124 RESID 54 (K): N 120.283 120.283 122.267 -1.984 RESID 54 (K): HA 4.840 4.840 4.571 0.269 RESID 54 (K): C 175.166 175.166 175.438 -0.272 RESID 54 (K): CA 55.611 55.611 55.506 0.105 RESID 54 (K): CB 36.066 36.066 34.089 1.977 RESID 54 (K): H 8.489 8.489 8.384 0.105 RESID 55 (I): N 126.794 126.794 124.746 2.048 RESID 55 (I): HA 4.600 4.600 4.529 0.071 RESID 55 (I): CA 57.299 57.299 57.422 -0.123 RESID 55 (I): CB 41.759 41.759 39.768 1.991 RESID 55 (I): H 8.673 8.673 8.449 0.224 RESID 56 (P): HA 4.360 4.360 4.558 -0.198 RESID 56 (P): C 176.748 176.748 176.296 0.452 RESID 56 (P): CA 63.790 63.790 62.414 1.376 RESID 56 (P): CB 32.200 32.200 30.536 1.664 RESID 57 (C): N 121.411 121.411 121.946 -0.535 RESID 57 (C): HA 4.160 4.160 4.338 -0.178 RESID 57 (C): C 174.867 174.867 174.425 0.442 RESID 57 (C): CA 54.490 54.490 58.576 -4.086 RESID 57 (C): CB 43.090 43.090 27.442 15.648 RESID 57 (C): H 8.782 8.782 8.308 0.474 RESID 58 (N): N 120.918 120.918 117.915 3.003 RESID 58 (N): HA 4.620 4.620 4.811 -0.191 RESID 58 (N): C 175.129 175.129 174.810 0.319 RESID 58 (N): CA 53.832 53.832 52.291 1.541 RESID 58 (N): CB 38.634 38.634 39.038 -0.404 RESID 58 (N): H 8.551 8.551 7.985 0.566 RESID 59 (W): N 121.791 121.791 124.013 -2.222 RESID 59 (W): HA 4.604 4.604 4.550 0.054 RESID 59 (W): C 176.374 176.374 176.746 -0.372 RESID 59 (W): CA 57.605 57.605 57.759 -0.154 RESID 59 (W): CB 29.487 29.487 28.366 1.121 RESID 59 (W): H 8.010 8.010 8.798 -0.788 RESID 60 (K): N 122.289 122.289 124.338 -2.049 RESID 60 (K): HA 4.070 4.070 4.195 -0.125 RESID 60 (K): C 176.685 176.685 176.194 0.491 RESID 60 (K): CA 56.926 56.926 56.887 0.039 RESID 60 (K): CB 32.877 32.877 33.142 -0.265 RESID 60 (K): H 7.751 7.751 8.104 -0.353 RESID 61 (K): N 121.691 121.691 118.315 3.376 RESID 61 (K): HA 4.160 4.160 4.674 -0.514 RESID 61 (K): C 176.731 176.731 176.686 0.045 RESID 61 (K): CA 56.804 56.804 56.535 0.269 RESID 61 (K): CB 32.910 32.910 32.374 0.536 RESID 61 (K): H 7.963 7.963 7.837 0.126 RESID 62 (Q): N 120.611 120.611 122.504 -1.893 RESID 62 (Q): HA 4.240 4.240 4.551 -0.311 RESID 62 (Q): C 175.696 175.696 174.714 0.982 RESID 62 (Q): CA 56.416 56.416 55.144 1.272 RESID 62 (Q): CB 29.722 29.722 30.293 -0.571 RESID 62 (Q): H 8.177 8.177 8.714 -0.537 RESID 63 (F): N 119.964 119.964 120.499 -0.535 RESID 63 (F): HA 4.750 4.750 4.367 0.383 RESID 63 (F): C 175.958 175.958 174.190 1.768 RESID 63 (F): CA 57.339 57.339 58.736 -1.397 RESID 63 (F): CB 39.813 39.813 39.551 0.262 RESID 63 (F): H 7.990 7.990 7.876 0.114 RESID 64 (G): N 110.674 110.674 111.135 -0.461 RESID 64 (G): C 174.297 174.297 173.159 1.138 RESID 64 (G): CA 45.306 45.306 44.399 0.907 RESID 64 (G): H 8.427 8.427 7.845 0.582 RESID 65 (A): N 124.213 124.213 126.583 -2.370 RESID 65 (A): HA 4.260 4.260 4.254 0.006 RESID 65 (A): C 178.028 178.028 178.608 -0.580 RESID 65 (A): CA 53.400 53.400 53.460 -0.060 RESID 65 (A): CB 19.372 19.372 19.125 0.247 RESID 65 (A): H 8.316 8.316 8.570 -0.254 RESID 66 (E): N 117.489 117.489 117.160 0.329 RESID 66 (E): HA 4.240 4.240 4.270 -0.030 RESID 66 (E): C 175.127 175.127 176.261 -1.134 RESID 66 (E): CA 57.205 57.205 55.957 1.248 RESID 66 (E): CB 29.924 29.924 29.764 0.160 RESID 66 (E): H 8.697 8.697 8.075 0.622 RESID 67 (C): N 119.305 119.305 120.900 -1.595 RESID 67 (C): HA 4.310 4.310 4.120 0.190 RESID 67 (C): C 172.436 172.436 174.217 -1.781 RESID 67 (C): CA 53.300 53.300 58.894 -5.594 RESID 67 (C): CB 41.122 41.122 28.523 12.600 RESID 67 (C): H 7.758 7.758 7.496 0.262 RESID 68 (K): N 123.248 123.248 121.750 1.498 RESID 68 (K): HA 4.680 4.680 4.529 0.151 RESID 68 (K): C 174.804 174.804 174.403 0.401 RESID 68 (K): CA 54.009 54.009 55.457 -1.448 RESID 68 (K): CB 33.651 33.651 34.288 -0.637 RESID 68 (K): H 8.174 8.174 8.141 0.033 RESID 69 (Y): N 122.635 122.635 120.831 1.804 RESID 69 (Y): HA 4.410 4.410 4.716 -0.306 RESID 69 (Y): C 174.602 174.602 174.981 -0.379 RESID 69 (Y): CA 58.204 58.204 56.900 1.304 RESID 69 (Y): CB 42.100 42.100 41.319 0.781 RESID 69 (Y): H 8.769 8.769 8.431 0.338 RESID 70 (Q): N 120.984 120.984 122.878 -1.894 RESID 70 (Q): HA 4.590 4.590 4.682 -0.092 RESID 70 (Q): C 175.634 175.634 174.044 1.590 RESID 70 (Q): CA 54.108 54.108 54.515 -0.407 RESID 70 (Q): CB 29.900 29.900 31.279 -1.379 RESID 70 (Q): H 8.573 8.573 8.530 0.043 RESID 71 (F): N 127.389 127.389 124.795 2.594 RESID 71 (F): HA 4.970 4.970 4.978 -0.008 RESID 71 (F): C 177.149 177.149 175.814 1.335 RESID 71 (F): CA 58.976 58.976 57.093 1.883 RESID 71 (F): CB 40.837 40.837 40.236 0.601 RESID 71 (F): H 9.255 9.255 8.804 0.451 RESID 72 (Q): N 121.514 121.514 120.762 0.752 RESID 72 (Q): HA 4.440 4.440 4.488 -0.048 RESID 72 (Q): C 176.721 176.721 175.614 1.107 RESID 72 (Q): CA 54.707 54.707 55.195 -0.488 RESID 72 (Q): CB 29.983 29.983 30.172 -0.189 RESID 72 (Q): H 8.273 8.273 9.060 -0.787 RESID 73 (A): N 122.414 122.414 125.104 -2.690 RESID 73 (A): HA 4.220 4.220 4.538 -0.318 RESID 73 (A): C 178.776 178.776 176.443 2.333 RESID 73 (A): CA 52.751 52.751 51.546 1.205 RESID 73 (A): CB 19.559 19.559 19.199 0.360 RESID 73 (A): H 8.293 8.293 8.756 -0.463 RESID 74 (W): N 120.412 120.412 125.854 -5.442 RESID 74 (W): HA 4.260 4.260 4.583 -0.323 RESID 74 (W): C 178.290 178.290 177.070 1.220 RESID 74 (W): CA 58.982 58.982 57.662 1.320 RESID 74 (W): CB 30.633 30.633 30.282 0.351 RESID 74 (W): H 8.136 8.136 8.762 -0.626 RESID 75 (G): N 109.881 109.881 109.059 0.822 RESID 75 (G): C 177.700 177.700 173.312 4.388 RESID 75 (G): CA 44.287 44.287 45.230 -0.943 RESID 75 (G): H 8.763 8.763 8.212 0.551 RESID 76 (E): N 116.900 116.900 124.542 -7.642 RESID 76 (E): HA 4.230 4.230 4.632 -0.402 RESID 76 (E): C 177.770 177.770 176.194 1.576 RESID 76 (E): CA 55.700 55.700 54.614 1.086 RESID 76 (E): CB 30.600 30.600 31.097 -0.497 RESID 76 (E): H 8.400 8.400 7.932 0.468 RESID 77 (C): N 121.846 121.846 122.525 -0.679 RESID 77 (C): HA 4.150 4.150 4.776 -0.626 RESID 77 (C): C 174.117 174.117 175.359 -1.242 RESID 77 (C): CA 56.706 56.706 57.789 -1.083 RESID 77 (C): CB 41.056 41.056 28.482 12.574 RESID 77 (C): H 8.980 8.980 8.669 0.311 RESID 78 (D): N 131.728 131.728 122.534 9.194 RESID 78 (D): HA 3.370 3.370 4.841 -1.471 RESID 78 (D): C 176.890 176.890 177.040 -0.150 RESID 78 (D): CA 53.492 53.492 55.083 -1.591 RESID 78 (D): CB 41.819 41.819 40.894 0.925 RESID 78 (D): H 8.279 8.279 8.762 -0.483 RESID 79 (L): N 127.191 127.191 125.208 1.983 RESID 79 (L): HA 3.990 3.990 4.131 -0.141 RESID 79 (L): C 178.627 178.627 178.098 0.529 RESID 79 (L): CA 57.179 57.179 57.813 -0.634 RESID 79 (L): CB 41.642 41.642 41.895 -0.253 RESID 79 (L): H 8.763 8.763 8.562 0.201 RESID 80 (N): N 116.238 116.238 116.189 0.049 RESID 80 (N): HA 4.590 4.590 4.579 0.011 RESID 80 (N): C 176.905 176.905 176.436 0.469 RESID 80 (N): CA 55.800 55.800 55.404 0.396 RESID 80 (N): CB 39.151 39.151 38.292 0.859 RESID 80 (N): H 8.746 8.746 8.399 0.347 RESID 81 (T): N 108.459 108.459 109.015 -0.556 RESID 81 (T): HA 4.240 4.240 4.423 -0.183 RESID 81 (T): C 174.727 174.727 174.639 0.088 RESID 81 (T): CA 61.540 61.540 61.396 0.144 RESID 81 (T): CB 70.900 70.900 69.925 0.975 RESID 81 (T): H 7.666 7.666 7.343 0.323 RESID 82 (A): N 122.870 122.870 122.975 -0.105 RESID 82 (A): HA 3.820 3.820 3.998 -0.178 RESID 82 (A): C 176.506 176.506 175.483 1.023 RESID 82 (A): CA 53.603 53.603 53.401 0.202 RESID 82 (A): CB 17.013 17.013 17.027 -0.014 RESID 82 (A): H 8.687 8.687 7.918 0.769 RESID 83 (L): N 117.374 117.374 116.003 1.371 RESID 83 (L): HA 5.031 5.031 4.911 0.120 RESID 83 (L): C 177.616 177.616 175.153 2.463 RESID 83 (L): CA 54.098 54.098 53.278 0.820 RESID 83 (L): CB 46.622 46.622 46.184 0.438 RESID 83 (L): H 7.353 7.353 7.605 -0.252 RESID 84 (K): N 122.053 122.053 120.578 1.475 RESID 84 (K): HA 4.940 4.940 4.791 0.149 RESID 84 (K): C 175.449 175.449 174.633 0.816 RESID 84 (K): CA 54.287 54.287 54.853 -0.566 RESID 84 (K): CB 36.060 36.060 36.119 -0.059 RESID 84 (K): H 9.043 9.043 8.894 0.149 RESID 85 (T): N 114.896 114.896 117.075 -2.179 RESID 85 (T): HA 5.820 5.820 5.134 0.686 RESID 85 (T): C 174.123 174.123 173.694 0.429 RESID 85 (T): CA 61.226 61.226 59.752 1.474 RESID 85 (T): CB 72.857 72.857 70.801 2.056 RESID 85 (T): H 9.011 9.011 7.800 1.211 RESID 86 (R): N 123.804 123.804 123.012 0.792 RESID 86 (R): C 173.792 173.792 174.689 -0.897 RESID 86 (R): CA 56.720 56.720 54.565 2.155 RESID 86 (R): CB 33.185 33.185 34.452 -1.267 RESID 86 (R): H 9.056 9.056 8.695 0.361 RESID 87 (T): N 117.796 117.796 118.125 -0.329 RESID 87 (T): HA 5.270 5.270 5.311 -0.041 RESID 87 (T): C 173.939 173.939 173.890 0.049 RESID 87 (T): CA 61.003 61.003 61.234 -0.231 RESID 87 (T): CB 71.091 71.091 71.345 -0.254 RESID 87 (T): H 8.387 8.387 8.570 -0.183 RESID 88 (G): N 112.501 112.501 110.438 2.063 RESID 88 (G): C 171.645 171.645 171.917 -0.272 RESID 88 (G): CA 44.657 44.657 44.169 0.488 RESID 88 (G): H 9.074 9.074 9.147 -0.073 RESID 89 (S): N 115.802 115.802 115.403 0.399 RESID 89 (S): HA 5.260 5.260 5.383 -0.123 RESID 89 (S): C 174.767 174.767 173.557 1.210 RESID 89 (S): CA 56.512 56.512 56.592 -0.080 RESID 89 (S): CB 65.434 65.434 67.023 -1.589 RESID 89 (S): H 8.217 8.217 8.126 0.091 RESID 90 (L): N 128.595 128.595 125.229 3.366 RESID 90 (L): HA 3.420 3.420 4.507 -1.087 RESID 90 (L): C 176.399 176.399 177.032 -0.633 RESID 90 (L): CA 56.558 56.558 54.975 1.583 RESID 90 (L): CB 43.006 43.006 41.908 1.098 RESID 90 (L): H 8.555 8.555 8.673 -0.118 RESID 91 (K): N 128.646 128.646 126.948 1.698 RESID 91 (K): HA 4.330 4.330 4.366 -0.036 RESID 91 (K): C 176.318 176.318 176.028 0.290 RESID 91 (K): CA 56.103 56.103 56.897 -0.794 RESID 91 (K): CB 33.565 33.565 33.934 -0.369 RESID 91 (K): H 9.065 9.065 8.468 0.597 RESID 92 (R): N 118.834 118.834 119.247 -0.413 RESID 92 (R): HA 4.220 4.220 4.420 -0.200 RESID 92 (R): C 173.259 173.259 173.521 -0.262 RESID 92 (R): CA 56.259 56.259 56.023 0.236 RESID 92 (R): CB 32.623 32.623 33.406 -0.783 RESID 92 (R): H 7.641 7.641 7.540 0.101 RESID 93 (A): N 127.574 127.574 127.063 0.511 RESID 93 (A): HA 4.870 4.870 4.414 0.456 RESID 93 (A): C 177.037 177.037 175.820 1.217 RESID 93 (A): CA 50.949 50.949 50.823 0.126 RESID 93 (A): CB 21.664 21.664 20.698 0.966 RESID 93 (A): H 8.451 8.451 8.362 0.089 RESID 94 (L): N 123.296 123.296 121.850 1.446 RESID 94 (L): HA 4.250 4.250 4.464 -0.214 RESID 94 (L): C 177.256 177.256 177.690 -0.434 RESID 94 (L): CA 55.137 55.137 54.328 0.809 RESID 94 (L): CB 42.697 42.697 43.234 -0.537 RESID 94 (L): H 8.654 8.654 8.637 0.017 RESID 95 (H): N 116.413 116.413 118.355 -1.942 RESID 95 (H): HA 4.430 4.430 4.556 -0.126 RESID 95 (H): C 174.801 174.801 176.285 -1.484 RESID 95 (H): CA 56.400 56.400 57.520 -1.121 RESID 95 (H): CB 28.218 28.218 30.406 -2.188 RESID 95 (H): H 8.642 8.642 8.552 0.090 RESID 96 (N): N 115.824 115.824 119.695 -3.871 RESID 96 (N): HA 4.450 4.450 4.770 -0.320 RESID 96 (N): C 175.026 175.026 173.777 1.249 RESID 96 (N): CA 53.692 53.692 52.507 1.185 RESID 96 (N): CB 38.056 38.056 36.543 1.513 RESID 96 (N): H 8.461 8.461 8.544 -0.083 RESID 97 (A): N 122.558 122.558 122.061 0.497 RESID 97 (A): HA 4.130 4.130 4.295 -0.165 RESID 97 (A): C 177.337 177.337 175.002 2.335 RESID 97 (A): CA 53.430 53.430 51.847 1.583 RESID 97 (A): CB 20.204 20.204 20.750 -0.546 RESID 97 (A): H 7.791 7.791 7.384 0.407 RESID 98 (E): N 120.504 120.504 120.914 -0.410 RESID 98 (E): HA 4.320 4.320 4.542 -0.222 RESID 98 (E): C 176.154 176.154 175.430 0.724 RESID 98 (E): CA 56.630 56.630 55.512 1.118 RESID 98 (E): CB 29.496 29.496 30.315 -0.819 RESID 98 (E): H 8.478 8.478 8.502 -0.024 RESID 99 (C): N 122.399 122.399 122.696 -0.297 RESID 99 (C): HA 4.820 4.820 4.608 0.212 RESID 99 (C): C 174.711 174.711 175.143 -0.432 RESID 99 (C): CA 53.985 53.985 58.021 -4.036 RESID 99 (C): CB 44.177 44.177 27.905 16.272 RESID 99 (C): H 7.978 7.978 8.727 -0.749 RESID 100 (Q): N 123.539 123.539 124.410 -0.871 RESID 100 (Q): HA 4.300 4.300 4.435 -0.135 RESID 100 (Q): C 178.317 178.317 176.118 2.199 RESID 100 (Q): CA 56.157 56.157 55.852 0.305 RESID 100 (Q): CB 29.303 29.303 29.554 -0.251 RESID 100 (Q): H 8.864 8.864 8.834 0.030 RESID 101 (K): N 125.153 125.153 119.401 5.752 RESID 101 (K): HA 4.020 4.020 4.172 -0.152 RESID 101 (K): C 176.669 176.669 176.913 -0.244 RESID 101 (K): CA 59.876 59.876 58.113 1.763 RESID 101 (K): CB 32.760 32.760 32.608 0.152 RESID 101 (K): H 9.063 9.063 8.677 0.386 RESID 102 (T): N 111.208 111.208 112.925 -1.717 RESID 102 (T): HA 5.260 5.260 5.204 0.056 RESID 102 (T): C 173.097 173.097 173.160 -0.063 RESID 102 (T): CA 59.922 59.922 59.912 0.010 RESID 102 (T): CB 71.788 71.788 71.140 0.648 RESID 102 (T): H 7.706 7.706 7.370 0.336 RESID 103 (V): N 117.395 117.395 120.466 -3.071 RESID 103 (V): HA 4.510 4.510 4.734 -0.224 RESID 103 (V): C 174.132 174.132 173.763 0.369 RESID 103 (V): CA 59.538 59.538 60.429 -0.891 RESID 103 (V): CB 35.523 35.523 35.043 0.480 RESID 103 (V): H 8.192 8.192 8.843 -0.651 RESID 104 (T): N 117.862 117.862 119.534 -1.672 RESID 104 (T): HA 5.098 5.098 5.339 -0.241 RESID 104 (T): C 173.646 173.646 174.050 -0.404 RESID 104 (T): CA 61.458 61.458 59.850 1.608 RESID 104 (T): CB 71.177 71.177 69.960 1.217 RESID 104 (T): H 8.332 8.332 8.204 0.128 RESID 105 (I): N 124.431 124.431 123.257 1.174 RESID 105 (I): HA 4.670 4.670 4.573 0.097 RESID 105 (I): C 174.296 174.296 173.574 0.722 RESID 105 (I): CA 59.695 59.695 59.652 0.043 RESID 105 (I): CB 41.116 41.116 41.390 -0.274 RESID 105 (I): H 8.868 8.868 8.714 0.154 RESID 106 (S): N 118.430 118.430 119.704 -1.274 RESID 106 (S): HA 3.760 3.760 4.855 -1.095 RESID 106 (S): C 173.441 173.441 173.280 0.161 RESID 106 (S): CA 56.877 56.877 57.291 -0.414 RESID 106 (S): CB 67.115 67.115 64.446 2.669 RESID 106 (S): H 8.559 8.559 8.376 0.183 RESID 107 (K): N 121.976 121.976 127.157 -5.181 RESID 107 (K): CA 53.625 53.625 52.892 0.733 RESID 107 (K): CB 35.515 35.515 35.232 0.283 RESID 107 (K): H 9.060 9.060 8.877 0.183 RESID 108 (P): HA 4.940 4.940 4.349 0.591 RESID 108 (P): C 176.741 176.741 175.824 0.917 RESID 108 (P): CA 62.870 62.870 63.436 -0.566 RESID 108 (P): CB 32.590 32.590 31.015 1.575 RESID 109 (C): N 118.313 118.313 125.355 -7.042 RESID 109 (C): HA 4.501 4.501 4.511 -0.010 RESID 109 (C): C 173.369 173.369 176.470 -3.101 RESID 109 (C): CA 55.950 55.950 60.017 -4.066 RESID 109 (C): CB 44.620 44.620 28.199 16.421 RESID 109 (C): H 8.237 8.237 8.647 -0.410 RESID 110 (G): N 108.677 108.677 107.746 0.931 RESID 110 (G): C 173.455 173.455 173.282 0.173 RESID 110 (G): CA 45.276 45.276 44.994 0.282 RESID 110 (G): H 8.220 8.220 8.170 0.050 RESID 111 (K): N 121.361 121.361 119.449 1.912 RESID 111 (K): HA 4.270 4.270 4.017 0.253 RESID 111 (K): C 176.597 176.597 175.699 0.898 RESID 111 (K): CA 56.420 56.420 56.397 0.023 RESID 111 (K): CB 33.470 33.470 32.489 0.981 RESID 111 (K): H 8.239 8.239 7.817 0.422 RESID 112 (L): N 123.971 123.971 123.987 -0.016 RESID 112 (L): HA 4.410 4.410 4.525 -0.115 RESID 112 (L): C 177.404 177.404 176.948 0.456 RESID 112 (L): CA 55.150 55.150 55.222 -0.072 RESID 112 (L): CB 42.349 42.349 40.417 1.932 RESID 112 (L): H 8.340 8.340 8.693 -0.353 RESID 113 (T): N 116.653 116.653 114.418 2.235 RESID 113 (T): HA 4.310 4.310 4.478 -0.168 RESID 113 (T): C 174.082 174.082 173.000 1.082 RESID 113 (T): CA 61.676 61.676 60.724 0.952 RESID 113 (T): CB 69.090 69.090 71.230 -2.140 RESID 113 (T): H 8.150 8.150 7.087 1.063 RESID 114 (K): N 125.770 125.770 123.455 2.315 RESID 114 (K): CA 54.157 54.157 56.003 -1.846 RESID 114 (K): CB 32.820 32.820 32.009 0.811 RESID 114 (K): H 8.290 8.290 8.513 -0.223 RESID 115 (P): HA 4.350 4.350 4.384 -0.034 RESID 115 (P): C 176.679 176.679 176.257 0.422 RESID 115 (P): CA 62.960 62.960 62.710 0.250 RESID 115 (P): CB 31.860 31.860 32.245 -0.385 RESID 116 (K): N 123.818 123.818 118.005 5.813 RESID 116 (K): CA 54.338 54.338 56.212 -1.874 RESID 116 (K): CB 32.913 32.913 31.635 1.278 RESID 116 (K): H 8.441 8.441 8.463 -0.022 RESID 117 (P): HA 4.403 4.403 4.438 -0.035 RESID 117 (P): C 177.038 177.038 176.572 0.466 RESID 117 (P): CA 63.360 63.360 63.437 -0.077 RESID 117 (P): CB 32.060 32.060 30.135 1.925 RESID 118 (Q): N 121.596 121.596 112.574 9.022 RESID 118 (Q): HA 4.270 4.270 4.014 0.256 RESID 118 (Q): C 175.963 175.963 174.893 1.070 RESID 118 (Q): CA 55.916 55.916 56.867 -0.951 RESID 118 (Q): CB 29.743 29.743 25.935 3.808 RESID 118 (Q): H 8.510 8.510 8.635 -0.125 RESID 119 (A): N 126.073 126.073 121.620 4.453 RESID 119 (A): HA 4.270 4.270 4.514 -0.244 RESID 119 (A): C 177.921 177.921 177.056 0.865 RESID 119 (A): CA 52.765 52.765 51.673 1.091 RESID 119 (A): CB 19.501 19.501 18.724 0.777 RESID 119 (A): H 8.389 8.389 7.827 0.562 RESID 120 (E): N 121.107 121.107 123.285 -2.178 RESID 120 (E): HA 4.260 4.260 4.597 -0.337 RESID 120 (E): C 176.819 176.819 176.050 0.769 RESID 120 (E): CA 56.680 56.680 55.305 1.375 RESID 120 (E): CB 30.482 30.482 30.673 -0.191 RESID 120 (E): H 8.441 8.441 8.331 0.110 RESID 121 (S): N 117.791 117.791 116.771 1.020 RESID 121 (S): HA 4.410 4.410 4.587 -0.177 RESID 121 (S): C 174.892 174.892 174.763 0.129 RESID 121 (S): CA 58.548 58.548 58.016 0.532 RESID 121 (S): CB 63.668 63.668 63.875 -0.207 RESID 121 (S): H 8.379 8.379 8.401 -0.022 RESID 122 (K): N 123.955 123.955 124.055 -0.100 RESID 122 (K): CA 56.474 56.474 56.303 0.171 RESID 122 (K): CB 33.335 33.335 32.518 0.817 RESID 122 (K): H 8.329 8.329 8.585 -0.256 RESID 125 (K): HA 4.310 4.310 4.043 0.267 RESID 125 (K): C 176.721 176.721 176.710 0.011 RESID 125 (K): CA 56.580 56.580 59.053 -2.474 RESID 125 (K): CB 32.810 32.810 32.906 -0.096 RESID 126 (K): N 122.569 122.569 119.303 3.266 RESID 126 (K): HA 4.320 4.320 4.426 -0.106 RESID 126 (K): C 176.512 176.512 175.681 0.831 RESID 126 (K): CA 56.440 56.440 55.736 0.704 RESID 126 (K): CB 33.057 33.057 32.916 0.141 RESID 126 (K): H 8.169 8.169 7.854 0.315 RESID 127 (E): N 123.450 123.450 125.320 -1.870 RESID 127 (E): HA 4.310 4.310 4.424 -0.114 RESID 127 (E): C 176.800 176.800 176.787 0.013 RESID 127 (E): CA 56.474 56.474 55.578 0.896 RESID 127 (E): CB 30.620 30.620 30.670 -0.050 RESID 127 (E): H 8.459 8.459 8.740 -0.281 RESID 128 (G): N 110.800 110.800 116.209 -5.409 RESID 128 (G): CA 45.300 45.300 45.744 -0.444 RESID 128 (G): H 8.440 8.440 8.764 -0.324 RESID 129 (K): HA 4.270 4.270 4.382 -0.112 RESID 129 (K): C 176.516 176.516 174.996 1.520 RESID 129 (K): CA 56.480 56.480 55.492 0.988 RESID 129 (K): CB 32.860 32.860 34.377 -1.517 RESID 130 (K): N 124.071 124.071 124.462 -0.391 RESID 130 (K): HA 4.270 4.270 4.343 -0.073 RESID 130 (K): C 176.545 176.545 176.465 0.080 RESID 130 (K): CA 56.495 56.495 56.585 -0.090 RESID 130 (K): CB 33.020 33.020 30.706 2.314 RESID 130 (K): H 8.409 8.409 8.532 -0.123 RESID 131 (Q): N 122.710 122.710 123.216 -0.506 RESID 131 (Q): HA 4.440 4.440 4.658 -0.218 RESID 131 (Q): C 175.866 175.866 175.396 0.470 RESID 131 (Q): CA 56.016 56.016 55.096 0.920 RESID 131 (Q): CB 29.663 29.663 30.646 -0.984 RESID 131 (Q): H 8.467 8.467 8.189 0.278 RESID 132 (E): N 123.586 123.586 118.500 5.086 RESID 132 (E): HA 4.250 4.250 4.437 -0.187 RESID 132 (E): C 176.354 176.354 175.892 0.462 RESID 132 (E): CA 56.537 56.537 56.532 0.005 RESID 132 (E): CB 30.614 30.614 30.371 0.243 RESID 132 (E): H 8.490 8.490 8.850 -0.360 RESID 133 (K): N 123.918 123.918 119.597 4.321 RESID 133 (K): HA 4.280 4.280 4.308 -0.028 RESID 133 (K): C 176.232 176.232 174.788 1.444 RESID 133 (K): CA 56.311 56.311 56.061 0.250 RESID 133 (K): CB 33.137 33.137 34.185 -1.048 RESID 133 (K): H 8.373 8.373 7.450 0.923 RESID 134 (M): N 122.994 122.994 124.125 -1.131 RESID 134 (M): HA 4.480 4.480 4.536 -0.056 RESID 134 (M): C 175.946 175.946 176.402 -0.456 RESID 134 (M): CA 55.563 55.563 56.076 -0.513 RESID 134 (M): CB 32.010 32.010 33.219 -1.209 RESID 134 (M): H 8.436 8.436 8.522 -0.086 RESID 135 (L): N 124.454 124.454 124.349 0.105 RESID 135 (L): HA 4.380 4.380 4.271 0.109 RESID 135 (L): C 176.158 176.158 177.449 -1.291 RESID 135 (L): CA 55.225 55.225 55.985 -0.760 RESID 135 (L): CB 42.654 42.654 41.014 1.640 RESID 135 (L): H 8.285 8.285 8.436 -0.151 N HA C CA CB H RESID 6 (P): ----- -0.336 0.990 0.148 -0.224 ----- RESID 7 (E): 3.454 -0.245 1.345 1.351 -1.391 0.358 RESID 8 (K): 0.831 -0.092 0.435 0.771 0.635 -0.074 RESID 9 (K): -1.524 0.153 0.811 -0.171 0.248 -0.205 RESID 10 (V): -0.066 -0.138 1.135 0.888 -0.967 -0.099 RESID 11 (K): -0.111 -0.322 0.753 0.311 0.316 0.021 RESID 12 (K): 2.686 -0.345 0.061 1.176 -1.345 -0.057 RESID 13 (S): 0.232 -0.035 0.022 0.190 0.173 -0.017 RESID 14 (D): 1.188 -0.046 -0.455 0.129 -0.782 -0.024 RESID 15 (C): -0.859 0.476 1.162 -4.560 17.626 -0.824 RESID 16 (G): 2.650 ----- -0.180 0.125 ----- 0.628 RESID 17 (E): -1.000 0.054 0.652 0.377 -0.259 -0.188 RESID 18 (W): 1.565 -0.306 -0.310 0.864 1.290 0.119 RESID 19 (Q): 1.087 -0.042 0.854 -0.251 -0.467 0.501 RESID 20 (W): 0.090 0.383 0.643 0.683 1.277 0.140 RESID 21 (S): 2.736 -0.426 0.341 0.268 0.242 0.189 RESID 22 (V): -2.417 -0.138 -0.856 1.047 0.659 -0.053 RESID 23 (C): -5.116 0.075 -1.526 -2.892 16.105 -0.139 RESID 24 (V): 2.323 -0.189 ----- 0.158 0.260 0.395 RESID 25 (P): ----- -0.167 -0.327 -1.131 -0.105 ----- RESID 26 (T): 10.684 -0.080 0.309 1.526 1.345 0.877 RESID 27 (S): 1.262 0.499 0.274 -2.481 1.165 0.993 RESID 28 (G): 2.854 ----- -1.213 0.909 ----- -0.044 RESID 29 (D): 0.686 0.498 1.410 -2.888 1.954 -0.469 RESID 30 (C): -5.747 -0.778 -2.922 -2.565 18.649 0.037 RESID 31 (G): -1.666 ----- 1.190 -0.419 ----- 1.331 RESID 32 (L): 0.495 -0.133 1.834 2.021 -1.430 0.186 RESID 33 (G): -2.687 ----- 1.080 1.537 ----- 0.395 RESID 34 (T): -2.247 0.223 0.614 -1.516 0.114 0.103 RESID 35 (R): -2.021 0.035 -0.053 -0.908 -1.001 -0.254 RESID 36 (E): -1.663 0.189 0.497 -0.198 0.101 -0.230 RESID 37 (G): 6.376 ----- 0.463 0.635 ----- 0.380 RESID 38 (T): 1.454 0.534 0.135 -0.687 0.824 0.412 RESID 39 (R): -4.170 0.114 0.636 -0.153 -0.174 -0.378 RESID 40 (T): -5.775 -0.744 -0.188 0.924 -0.156 0.373 RESID 41 (G): 1.700 ----- 0.105 1.362 ----- -0.069 RESID 42 (A): 8.434 -0.004 0.732 0.510 0.308 0.448 RESID 43 (E): -0.188 0.045 -0.009 -0.676 -0.604 1.188 RESID 44 (C): 0.049 ----- 0.078 -4.086 14.289 -0.497 RESID 45 (K): 2.148 -0.154 1.425 1.034 -1.697 -0.064 RESID 46 (Q): 3.011 0.132 1.893 0.352 -1.063 0.260 RESID 47 (T): 2.695 0.609 1.054 -1.537 1.859 0.316 RESID 48 (M): -0.652 0.691 -0.432 0.533 -0.607 -0.405 RESID 49 (K): 1.108 -0.352 -1.196 0.453 -0.661 -0.582 RESID 50 (T): 0.921 0.183 -0.111 0.546 0.317 0.111 RESID 51 (Q): 0.866 -0.088 0.150 -0.125 0.769 -0.236 RESID 52 (R): 3.160 -0.115 -0.632 1.038 -0.299 0.109 RESID 53 (C): -3.532 -0.438 -3.966 -3.993 19.020 -0.124 RESID 54 (K): -1.984 0.269 -0.272 0.105 1.977 0.105 RESID 55 (I): 2.048 0.071 ----- -0.123 1.991 0.224 RESID 56 (P): ----- -0.198 0.452 1.376 1.664 ----- RESID 57 (C): -0.535 -0.178 0.442 -4.086 15.648 0.474 RESID 58 (N): 3.003 -0.191 0.319 1.541 -0.404 0.566 RESID 59 (W): -2.222 0.054 -0.372 -0.154 1.121 -0.788 RESID 60 (K): -2.049 -0.125 0.491 0.039 -0.265 -0.353 RESID 61 (K): 3.376 -0.514 0.045 0.269 0.536 0.126 RESID 62 (Q): -1.893 -0.311 0.982 1.272 -0.571 -0.537 RESID 63 (F): -0.535 0.383 1.768 -1.397 0.262 0.114 RESID 64 (G): -0.461 ----- 1.138 0.907 ----- 0.582 RESID 65 (A): -2.370 0.006 -0.580 -0.060 0.247 -0.254 RESID 66 (E): 0.329 -0.030 -1.134 1.248 0.160 0.622 RESID 67 (C): -1.595 0.190 -1.781 -5.594 12.600 0.262 RESID 68 (K): 1.498 0.151 0.401 -1.448 -0.637 0.033 RESID 69 (Y): 1.804 -0.306 -0.379 1.304 0.781 0.338 RESID 70 (Q): -1.894 -0.092 1.590 -0.407 -1.379 0.043 RESID 71 (F): 2.594 -0.008 1.335 1.883 0.601 0.451 RESID 72 (Q): 0.752 -0.048 1.107 -0.488 -0.189 -0.787 RESID 73 (A): -2.690 -0.318 2.333 1.205 0.360 -0.463 RESID 74 (W): -5.442 -0.323 1.220 1.320 0.351 -0.626 RESID 75 (G): 0.822 ----- 4.388 -0.943 ----- 0.551 RESID 76 (E): -7.642 -0.402 1.576 1.086 -0.497 0.468 RESID 77 (C): -0.679 -0.626 -1.242 -1.083 12.574 0.311 RESID 78 (D): 9.194 -1.471 -0.150 -1.591 0.925 -0.483 RESID 79 (L): 1.983 -0.141 0.529 -0.634 -0.253 0.201 RESID 80 (N): 0.049 0.011 0.469 0.396 0.859 0.347 RESID 81 (T): -0.556 -0.183 0.088 0.144 0.975 0.323 RESID 82 (A): -0.105 -0.178 1.023 0.202 -0.014 0.769 RESID 83 (L): 1.371 0.120 2.463 0.820 0.438 -0.252 RESID 84 (K): 1.475 0.149 0.816 -0.566 -0.059 0.149 RESID 85 (T): -2.179 0.686 0.429 1.474 2.056 1.211 RESID 86 (R): 0.792 ----- -0.897 2.155 -1.267 0.361 RESID 87 (T): -0.329 -0.041 0.049 -0.231 -0.254 -0.183 RESID 88 (G): 2.063 ----- -0.272 0.488 ----- -0.073 RESID 89 (S): 0.399 -0.123 1.210 -0.080 -1.589 0.091 RESID 90 (L): 3.366 -1.087 -0.633 1.583 1.098 -0.118 RESID 91 (K): 1.698 -0.036 0.290 -0.794 -0.369 0.597 RESID 92 (R): -0.413 -0.200 -0.262 0.236 -0.783 0.101 RESID 93 (A): 0.511 0.456 1.217 0.126 0.966 0.089 RESID 94 (L): 1.446 -0.214 -0.434 0.809 -0.537 0.017 RESID 95 (H): -1.942 -0.126 -1.484 -1.121 -2.188 0.090 RESID 96 (N): -3.871 -0.320 1.249 1.185 1.513 -0.083 RESID 97 (A): 0.497 -0.165 2.335 1.583 -0.546 0.407 RESID 98 (E): -0.410 -0.222 0.724 1.118 -0.819 -0.024 RESID 99 (C): -0.297 0.212 -0.432 -4.036 16.272 -0.749 RESID 100 (Q): -0.871 -0.135 2.199 0.305 -0.251 0.030 RESID 101 (K): 5.752 -0.152 -0.244 1.763 0.152 0.386 RESID 102 (T): -1.717 0.056 -0.063 0.010 0.648 0.336 RESID 103 (V): -3.071 -0.224 0.369 -0.891 0.480 -0.651 RESID 104 (T): -1.672 -0.241 -0.404 1.608 1.217 0.128 RESID 105 (I): 1.174 0.097 0.722 0.043 -0.274 0.154 RESID 106 (S): -1.274 -1.095 0.161 -0.414 2.669 0.183 RESID 107 (K): -5.181 ----- ----- 0.733 0.283 0.183 RESID 108 (P): ----- 0.591 0.917 -0.566 1.575 ----- RESID 109 (C): -7.042 -0.010 -3.101 -4.066 16.421 -0.410 RESID 110 (G): 0.931 ----- 0.173 0.282 ----- 0.050 RESID 111 (K): 1.912 0.253 0.898 0.023 0.981 0.422 RESID 112 (L): -0.016 -0.115 0.456 -0.072 1.932 -0.353 RESID 113 (T): 2.235 -0.168 1.082 0.952 -2.140 1.063 RESID 114 (K): 2.315 ----- ----- -1.846 0.811 -0.223 RESID 115 (P): ----- -0.034 0.422 0.250 -0.385 ----- RESID 116 (K): 5.813 ----- ----- -1.874 1.278 -0.022 RESID 117 (P): ----- -0.035 0.466 -0.077 1.925 ----- RESID 118 (Q): 9.022 0.256 1.070 -0.951 3.808 -0.125 RESID 119 (A): 4.453 -0.244 0.865 1.091 0.777 0.562 RESID 120 (E): -2.178 -0.337 0.769 1.375 -0.191 0.110 RESID 121 (S): 1.020 -0.177 0.129 0.532 -0.207 -0.022 RESID 122 (K): -0.100 ----- ----- 0.171 0.817 -0.256 RESID 125 (K): ----- 0.267 0.011 -2.474 -0.096 ----- RESID 126 (K): 3.266 -0.106 0.831 0.704 0.141 0.315 RESID 127 (E): -1.870 -0.114 0.013 0.896 -0.050 -0.281 RESID 128 (G): -5.409 ----- ----- -0.444 ----- -0.324 RESID 129 (K): ----- -0.112 1.520 0.988 -1.517 ----- RESID 130 (K): -0.391 -0.073 0.080 -0.090 2.314 -0.123 RESID 131 (Q): -0.506 -0.218 0.470 0.920 -0.984 0.278 RESID 132 (E): 5.086 -0.187 0.462 0.005 0.243 -0.360 RESID 133 (K): 4.321 -0.028 1.444 0.250 -1.048 0.923 RESID 134 (M): -1.131 -0.056 -0.456 -0.513 -1.209 -0.086 RESID 135 (L): 0.105 0.109 -1.291 -0.760 1.640 -0.151 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 121 Average Difference: -0.338 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 127 Average Difference: 0.084 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 121 Average Difference: -0.337 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 129 Average Difference: 0.078 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 4.790 ppm Count: 118 Average Difference: -1.541 +/- 4.554 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 121 Average Difference: -0.088 +/- 0.419 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 121.013 0.727 RESID 2 (K): CA 56.298 56.298 56.711 -0.413 RESID 2 (K): CB 33.384 33.384 32.646 0.738 RESID 2 (K): H 8.229 8.229 7.980 0.249 RESID 6 (P): HA 4.400 4.400 4.530 -0.130 RESID 6 (P): C 176.964 176.964 176.353 0.611 RESID 6 (P): CA 63.200 63.200 62.810 0.390 RESID 6 (P): CB 32.100 32.100 32.533 -0.433 RESID 7 (E): N 122.285 122.285 120.189 2.096 RESID 7 (E): HA 4.260 4.260 4.375 -0.115 RESID 7 (E): C 176.226 176.226 175.957 0.269 RESID 7 (E): CA 56.493 56.493 55.763 0.730 RESID 7 (E): CB 30.610 30.610 30.171 0.439 RESID 7 (E): H 8.551 8.551 8.476 0.075 RESID 8 (K): N 122.572 122.572 126.198 -3.626 RESID 8 (K): HA 4.310 4.310 4.306 0.004 RESID 8 (K): C 176.541 176.541 176.391 0.150 RESID 8 (K): CA 56.440 56.440 56.175 0.265 RESID 8 (K): CB 33.195 33.195 32.700 0.495 RESID 8 (K): H 8.346 8.346 8.658 -0.312 RESID 9 (K): N 123.843 123.843 127.102 -3.259 RESID 9 (K): HA 4.330 4.330 4.078 0.252 RESID 9 (K): C 176.390 176.390 175.796 0.594 RESID 9 (K): CA 56.537 56.537 56.975 -0.438 RESID 9 (K): CB 33.160 33.160 32.769 0.391 RESID 9 (K): H 8.505 8.505 8.659 -0.154 RESID 10 (V): N 123.043 123.043 122.529 0.514 RESID 10 (V): HA 4.080 4.080 4.183 -0.103 RESID 10 (V): C 175.887 175.887 174.840 1.047 RESID 10 (V): CA 62.159 62.159 62.418 -0.259 RESID 10 (V): CB 33.080 33.080 31.834 1.246 RESID 10 (V): H 8.206 8.206 8.175 0.031 RESID 11 (K): N 126.952 126.952 125.609 1.343 RESID 11 (K): HA 4.320 4.320 4.456 -0.136 RESID 11 (K): C 176.257 176.257 175.043 1.214 RESID 11 (K): CA 56.085 56.085 55.347 0.738 RESID 11 (K): CB 33.320 33.320 33.862 -0.542 RESID 11 (K): H 8.433 8.433 8.152 0.281 RESID 12 (K): N 125.023 125.023 120.039 4.984 RESID 12 (K): HA 4.260 4.260 4.317 -0.057 RESID 12 (K): C 176.306 176.306 176.636 -0.330 RESID 12 (K): CA 56.605 56.605 57.395 -0.790 RESID 12 (K): CB 33.443 33.443 32.920 0.523 RESID 12 (K): H 8.446 8.446 8.472 -0.026 RESID 13 (S): N 117.836 117.836 113.308 4.528 RESID 13 (S): HA 4.460 4.460 4.503 -0.043 RESID 13 (S): C 174.456 174.456 172.036 2.420 RESID 13 (S): CA 57.950 57.950 57.862 0.088 RESID 13 (S): CB 64.048 64.048 64.187 -0.139 RESID 13 (S): H 8.353 8.353 7.575 0.778 RESID 14 (D): N 124.256 124.256 122.817 1.439 RESID 14 (D): HA 4.570 4.570 4.726 -0.156 RESID 14 (D): C 175.559 175.559 175.666 -0.107 RESID 14 (D): CA 54.045 54.045 53.513 0.532 RESID 14 (D): CB 41.037 41.037 41.341 -0.304 RESID 14 (D): H 8.479 8.479 8.369 0.110 RESID 15 (C): N 117.954 117.954 119.290 -1.336 RESID 15 (C): HA 4.650 4.650 4.146 0.504 RESID 15 (C): C 175.354 175.354 174.663 0.691 RESID 15 (C): CA 55.413 55.413 59.181 -3.768 RESID 15 (C): CB 43.497 43.497 25.542 17.955 RESID 15 (C): H 7.901 7.901 8.790 -0.889 RESID 16 (G): N 112.694 112.694 109.988 2.706 RESID 16 (G): C 172.300 172.300 172.831 -0.531 RESID 16 (G): CA 44.224 44.224 44.454 -0.230 RESID 16 (G): H 8.447 8.447 8.460 -0.013 RESID 17 (E): N 118.500 118.500 119.917 -1.417 RESID 17 (E): HA 4.090 4.090 4.188 -0.098 RESID 17 (E): C 177.571 177.571 176.911 0.660 RESID 17 (E): CA 55.900 55.900 55.500 0.400 RESID 17 (E): CB 30.500 30.500 30.883 -0.383 RESID 17 (E): H 8.250 8.250 8.507 -0.257 RESID 18 (W): N 122.718 122.718 120.751 1.967 RESID 18 (W): HA 4.040 4.040 4.615 -0.575 RESID 18 (W): C 176.310 176.310 176.901 -0.591 RESID 18 (W): CA 58.515 58.515 57.855 0.660 RESID 18 (W): CB 30.365 30.365 29.414 0.951 RESID 18 (W): H 8.319 8.319 8.397 -0.078 RESID 19 (Q): N 123.305 123.305 122.851 0.454 RESID 19 (Q): HA 4.530 4.530 4.768 -0.238 RESID 19 (Q): C 175.571 175.571 174.783 0.788 RESID 19 (Q): CA 54.186 54.186 54.330 -0.144 RESID 19 (Q): CB 29.897 29.897 30.084 -0.187 RESID 19 (Q): H 9.140 9.140 8.513 0.627 RESID 20 (W): N 125.311 125.311 127.217 -1.906 RESID 20 (W): HA 5.290 5.290 5.235 0.055 RESID 20 (W): C 177.596 177.596 176.816 0.780 RESID 20 (W): CA 56.651 56.651 56.558 0.093 RESID 20 (W): CB 32.720 32.720 30.992 1.728 RESID 20 (W): H 8.783 8.783 8.843 -0.060 RESID 21 (S): N 120.041 120.041 116.696 3.345 RESID 21 (S): HA 4.440 4.440 4.774 -0.334 RESID 21 (S): C 173.795 173.795 173.190 0.605 RESID 21 (S): CA 57.292 57.292 57.314 -0.022 RESID 21 (S): CB 65.435 65.435 64.544 0.891 RESID 21 (S): H 9.173 9.173 9.078 0.095 RESID 22 (V): N 115.336 115.336 117.110 -1.774 RESID 22 (V): HA 4.130 4.130 4.346 -0.216 RESID 22 (V): C 175.183 175.183 175.938 -0.755 RESID 22 (V): CA 62.008 62.008 61.146 0.862 RESID 22 (V): CB 32.859 32.859 33.184 -0.325 RESID 22 (V): H 8.099 8.099 8.183 -0.084 RESID 23 (C): N 122.154 122.154 123.065 -0.911 RESID 23 (C): HA 4.330 4.330 4.864 -0.534 RESID 23 (C): C 173.335 173.335 175.188 -1.853 RESID 23 (C): CA 56.598 56.598 58.692 -2.094 RESID 23 (C): CB 42.166 42.166 25.909 16.257 RESID 23 (C): H 8.433 8.433 8.417 0.016 RESID 24 (V): N 133.008 133.008 127.210 5.798 RESID 24 (V): HA 4.260 4.260 4.622 -0.362 RESID 24 (V): CA 59.409 59.409 58.587 0.823 RESID 24 (V): CB 33.572 33.572 34.163 -0.591 RESID 24 (V): H 8.790 8.790 8.940 -0.150 RESID 25 (P): HA 4.380 4.380 4.543 -0.163 RESID 25 (P): C 176.853 176.853 176.653 0.200 RESID 25 (P): CA 62.700 62.700 62.835 -0.135 RESID 25 (P): CB 31.600 31.600 32.725 -1.125 RESID 26 (T): N 121.729 121.729 113.835 7.894 RESID 26 (T): HA 3.970 3.970 4.492 -0.522 RESID 26 (T): C 174.891 174.891 173.877 1.014 RESID 26 (T): CA 65.598 65.598 62.942 2.656 RESID 26 (T): CB 69.136 69.136 69.642 -0.506 RESID 26 (T): H 9.199 9.199 8.242 0.957 RESID 27 (S): N 115.495 115.495 115.811 -0.316 RESID 27 (S): HA 4.590 4.590 4.620 -0.030 RESID 27 (S): C 173.700 173.700 174.583 -0.883 RESID 27 (S): CA 57.326 57.326 57.031 0.295 RESID 27 (S): CB 64.749 64.749 64.675 0.074 RESID 27 (S): H 8.676 8.676 7.553 1.123 RESID 28 (G): N 111.492 111.492 113.730 -2.238 RESID 28 (G): C 173.803 173.803 175.369 -1.566 RESID 28 (G): CA 45.965 45.965 46.865 -0.900 RESID 28 (G): H 8.482 8.482 8.853 -0.371 RESID 29 (D): N 118.893 118.893 119.903 -1.010 RESID 29 (D): HA 4.750 4.750 4.519 0.231 RESID 29 (D): C 175.806 175.806 175.227 0.579 RESID 29 (D): CA 53.476 53.476 55.390 -1.914 RESID 29 (D): CB 42.140 42.140 41.596 0.544 RESID 29 (D): H 8.412 8.412 8.222 0.190 RESID 30 (C): N 113.937 113.937 116.747 -2.810 RESID 30 (C): HA 3.840 3.840 4.459 -0.619 RESID 30 (C): C 170.767 170.767 172.833 -2.066 RESID 30 (C): CA 56.060 56.060 59.379 -3.319 RESID 30 (C): CB 47.900 47.900 26.542 21.358 RESID 30 (C): H 7.983 7.983 7.466 0.517 RESID 31 (G): N 110.972 110.972 113.068 -2.096 RESID 31 (G): C 173.804 173.804 172.193 1.611 RESID 31 (G): CA 44.043 44.043 45.606 -1.563 RESID 31 (G): H 9.376 9.376 8.113 1.263 RESID 32 (L): N 123.077 123.077 119.306 3.771 RESID 32 (L): HA 4.440 4.440 4.973 -0.533 RESID 32 (L): C 177.802 177.802 176.268 1.534 RESID 32 (L): CA 55.904 55.904 54.389 1.515 RESID 32 (L): CB 42.825 42.825 42.353 0.472 RESID 32 (L): H 8.493 8.493 8.359 0.134 RESID 33 (G): N 110.436 110.436 107.158 3.278 RESID 33 (G): C 174.279 174.279 173.446 0.833 RESID 33 (G): CA 45.930 45.930 44.174 1.756 RESID 33 (G): H 8.658 8.658 8.952 -0.294 RESID 34 (T): N 113.118 113.118 115.454 -2.336 RESID 34 (T): HA 5.166 5.166 5.034 0.132 RESID 34 (T): C 173.246 173.246 172.745 0.501 RESID 34 (T): CA 60.776 60.776 61.715 -0.939 RESID 34 (T): CB 72.892 72.892 72.491 0.401 RESID 34 (T): H 8.040 8.040 8.172 -0.132 RESID 35 (R): N 120.371 120.371 122.779 -2.408 RESID 35 (R): HA 4.980 4.980 4.831 0.149 RESID 35 (R): C 173.802 173.802 173.684 0.118 RESID 35 (R): CA 54.100 54.100 54.904 -0.804 RESID 35 (R): CB 33.790 33.790 34.317 -0.527 RESID 35 (R): H 9.104 9.104 9.287 -0.183 RESID 36 (E): N 122.259 122.259 124.200 -1.941 RESID 36 (E): HA 5.160 5.160 4.946 0.214 RESID 36 (E): C 175.960 175.960 175.166 0.794 RESID 36 (E): CA 55.209 55.209 55.400 -0.191 RESID 36 (E): CB 32.652 32.652 33.591 -0.939 RESID 36 (E): H 8.750 8.750 8.810 -0.060 RESID 37 (G): N 116.895 116.895 110.746 6.149 RESID 37 (G): C 173.097 173.097 172.118 0.979 RESID 37 (G): CA 44.195 44.195 43.731 0.464 RESID 37 (G): H 9.479 9.479 9.030 0.449 RESID 38 (T): N 114.848 114.848 112.647 2.201 RESID 38 (T): HA 5.540 5.540 4.917 0.623 RESID 38 (T): C 173.004 173.004 172.587 0.417 RESID 38 (T): CA 59.751 59.751 60.204 -0.453 RESID 38 (T): CB 72.666 72.666 72.418 0.248 RESID 38 (T): H 8.485 8.485 8.020 0.465 RESID 39 (R): N 119.072 119.072 122.490 -3.418 RESID 39 (R): HA 4.640 4.640 4.401 0.239 RESID 39 (R): C 174.649 174.649 174.079 0.570 RESID 39 (R): CA 54.587 54.587 54.049 0.538 RESID 39 (R): CB 33.285 33.285 33.010 0.275 RESID 39 (R): H 8.231 8.231 8.858 -0.627 RESID 40 (T): N 111.009 111.009 116.022 -5.013 RESID 40 (T): HA 4.440 4.440 4.642 -0.202 RESID 40 (T): C 173.890 173.890 172.799 1.091 RESID 40 (T): CA 60.431 60.431 60.429 0.002 RESID 40 (T): CB 71.163 71.163 72.187 -1.024 RESID 40 (T): H 8.097 8.097 7.799 0.298 RESID 41 (G): N 110.094 110.094 108.388 1.706 RESID 41 (G): C 174.489 174.489 173.676 0.813 RESID 41 (G): CA 45.487 45.487 43.963 1.524 RESID 41 (G): H 8.146 8.146 8.033 0.113 RESID 42 (A): N 130.030 130.030 121.145 8.885 RESID 42 (A): HA 4.150 4.150 4.358 -0.208 RESID 42 (A): C 179.063 179.063 178.669 0.394 RESID 42 (A): CA 54.737 54.737 53.439 1.298 RESID 42 (A): CB 19.258 19.258 19.042 0.216 RESID 42 (A): H 8.844 8.844 8.256 0.588 RESID 43 (E): N 116.721 116.721 116.815 -0.094 RESID 43 (E): HA 4.350 4.350 4.343 0.007 RESID 43 (E): C 175.825 175.825 175.522 0.303 RESID 43 (E): CA 54.964 54.964 56.109 -1.145 RESID 43 (E): CB 29.372 29.372 29.697 -0.325 RESID 43 (E): H 9.070 9.070 8.401 0.669 RESID 44 (C): N 120.031 120.031 117.159 2.872 RESID 44 (C): C 174.887 174.887 175.497 -0.610 RESID 44 (C): CA 55.287 55.287 59.249 -3.962 RESID 44 (C): CB 41.215 41.215 24.996 16.219 RESID 44 (C): H 7.427 7.427 7.467 -0.040 RESID 45 (K): N 127.192 127.192 118.709 8.483 RESID 45 (K): HA 4.220 4.220 4.109 0.111 RESID 45 (K): C 176.464 176.464 176.217 0.247 RESID 45 (K): CA 57.793 57.793 55.861 1.932 RESID 45 (K): CB 32.251 32.251 31.515 0.736 RESID 45 (K): H 8.655 8.655 8.248 0.407 RESID 46 (Q): N 119.454 119.454 115.315 4.139 RESID 46 (Q): HA 4.690 4.690 4.006 0.684 RESID 46 (Q): C 175.524 175.524 174.642 0.882 RESID 46 (Q): CA 55.759 55.759 56.466 -0.707 RESID 46 (Q): CB 29.672 29.672 26.894 2.778 RESID 46 (Q): H 7.831 7.831 7.996 -0.165 RESID 47 (T): N 116.122 116.122 118.380 -2.258 RESID 47 (T): HA 4.701 4.701 4.478 0.223 RESID 47 (T): C 173.458 173.458 173.197 0.261 RESID 47 (T): CA 61.693 61.693 62.986 -1.293 RESID 47 (T): CB 69.773 69.773 68.790 0.983 RESID 47 (T): H 8.633 8.633 8.094 0.539 RESID 48 (M): N 121.378 121.378 125.415 -4.037 RESID 48 (M): HA 5.610 5.610 4.783 0.827 RESID 48 (M): C 174.850 174.850 175.084 -0.234 RESID 48 (M): CA 55.321 55.321 54.494 0.827 RESID 48 (M): CB 36.529 36.529 37.083 -0.554 RESID 48 (M): H 7.838 7.838 8.523 -0.685 RESID 49 (K): N 123.748 123.748 122.554 1.194 RESID 49 (K): HA 4.560 4.560 4.853 -0.292 RESID 49 (K): C 173.773 173.773 174.498 -0.725 RESID 49 (K): CA 55.899 55.899 55.683 0.216 RESID 49 (K): CB 36.032 36.032 36.045 -0.013 RESID 49 (K): H 8.539 8.539 9.102 -0.563 RESID 50 (T): N 117.276 117.276 120.846 -3.570 RESID 50 (T): HA 5.330 5.330 5.163 0.167 RESID 50 (T): C 174.047 174.047 173.605 0.442 RESID 50 (T): CA 61.169 61.169 61.434 -0.265 RESID 50 (T): CB 71.019 71.019 70.849 0.170 RESID 50 (T): H 8.416 8.416 8.247 0.169 RESID 51 (Q): N 123.996 123.996 125.387 -1.391 RESID 51 (Q): HA 4.680 4.680 4.671 0.009 RESID 51 (Q): C 174.453 174.453 173.947 0.506 RESID 51 (Q): CA 54.079 54.079 54.201 -0.122 RESID 51 (Q): CB 34.352 34.352 32.496 1.856 RESID 51 (Q): H 9.034 9.034 9.311 -0.277 RESID 52 (R): N 124.759 124.759 124.808 -0.049 RESID 52 (R): HA 4.600 4.600 4.742 -0.142 RESID 52 (R): C 174.978 174.978 175.567 -0.589 RESID 52 (R): CA 56.600 56.600 55.163 1.437 RESID 52 (R): CB 30.812 30.812 30.210 0.602 RESID 52 (R): H 8.520 8.520 8.487 0.033 RESID 53 (C): N 120.158 120.158 123.589 -3.431 RESID 53 (C): HA 4.130 4.130 4.536 -0.406 RESID 53 (C): C 170.755 170.755 173.879 -3.124 RESID 53 (C): CA 54.574 54.574 58.004 -3.430 RESID 53 (C): CB 47.178 47.178 29.281 17.897 RESID 53 (C): H 8.167 8.167 8.629 -0.462 RESID 54 (K): N 120.283 120.283 125.433 -5.150 RESID 54 (K): HA 4.840 4.840 4.545 0.295 RESID 54 (K): C 175.166 175.166 175.079 0.087 RESID 54 (K): CA 55.611 55.611 55.373 0.238 RESID 54 (K): CB 36.066 36.066 34.148 1.918 RESID 54 (K): H 8.489 8.489 8.424 0.065 RESID 55 (I): N 126.794 126.794 126.549 0.245 RESID 55 (I): HA 4.600 4.600 4.300 0.300 RESID 55 (I): CA 57.299 57.299 57.835 -0.536 RESID 55 (I): CB 41.759 41.759 38.643 3.116 RESID 55 (I): H 8.673 8.673 8.365 0.308 RESID 56 (P): HA 4.360 4.360 4.221 0.139 RESID 56 (P): C 176.748 176.748 176.491 0.257 RESID 56 (P): CA 63.790 63.790 62.987 0.803 RESID 56 (P): CB 32.200 32.200 31.590 0.610 RESID 57 (C): N 121.411 121.411 125.401 -3.990 RESID 57 (C): HA 4.160 4.160 4.215 -0.055 RESID 57 (C): C 174.867 174.867 174.504 0.363 RESID 57 (C): CA 54.490 54.490 57.212 -2.722 RESID 57 (C): CB 43.090 43.090 24.872 18.218 RESID 57 (C): H 8.782 8.782 8.248 0.534 RESID 58 (N): N 120.918 120.918 121.372 -0.454 RESID 58 (N): HA 4.620 4.620 4.414 0.206 RESID 58 (N): C 175.129 175.129 174.199 0.930 RESID 58 (N): CA 53.832 53.832 52.740 1.092 RESID 58 (N): CB 38.634 38.634 38.912 -0.278 RESID 58 (N): H 8.551 8.551 7.837 0.714 RESID 59 (W): N 121.791 121.791 124.441 -2.650 RESID 59 (W): HA 4.604 4.604 4.527 0.077 RESID 59 (W): C 176.374 176.374 176.351 0.023 RESID 59 (W): CA 57.605 57.605 57.343 0.262 RESID 59 (W): CB 29.487 29.487 29.489 -0.002 RESID 59 (W): H 8.010 8.010 8.162 -0.152 RESID 60 (K): N 122.289 122.289 124.416 -2.127 RESID 60 (K): HA 4.070 4.070 4.680 -0.610 RESID 60 (K): C 176.685 176.685 175.111 1.574 RESID 60 (K): CA 56.926 56.926 55.586 1.340 RESID 60 (K): CB 32.877 32.877 34.114 -1.238 RESID 60 (K): H 7.751 7.751 8.515 -0.764 RESID 61 (K): N 121.691 121.691 125.790 -4.099 RESID 61 (K): HA 4.160 4.160 4.773 -0.613 RESID 61 (K): C 176.731 176.731 175.369 1.362 RESID 61 (K): CA 56.804 56.804 56.711 0.093 RESID 61 (K): CB 32.910 32.910 34.524 -1.614 RESID 61 (K): H 7.963 7.963 8.522 -0.559 RESID 62 (Q): N 120.611 120.611 123.338 -2.727 RESID 62 (Q): HA 4.240 4.240 4.561 -0.321 RESID 62 (Q): C 175.696 175.696 175.844 -0.148 RESID 62 (Q): CA 56.416 56.416 55.512 0.904 RESID 62 (Q): CB 29.722 29.722 31.199 -1.477 RESID 62 (Q): H 8.177 8.177 10.014 -1.837 RESID 63 (F): N 119.964 119.964 121.735 -1.771 RESID 63 (F): HA 4.750 4.750 4.268 0.482 RESID 63 (F): C 175.958 175.958 174.923 1.035 RESID 63 (F): CA 57.339 57.339 58.943 -1.604 RESID 63 (F): CB 39.813 39.813 38.678 1.135 RESID 63 (F): H 7.990 7.990 8.909 -0.919 RESID 64 (G): N 110.674 110.674 111.857 -1.183 RESID 64 (G): C 174.297 174.297 172.905 1.392 RESID 64 (G): CA 45.306 45.306 44.851 0.455 RESID 64 (G): H 8.427 8.427 8.410 0.017 RESID 65 (A): N 124.213 124.213 120.996 3.217 RESID 65 (A): HA 4.260 4.260 4.351 -0.091 RESID 65 (A): C 178.028 178.028 177.888 0.140 RESID 65 (A): CA 53.400 53.400 52.418 0.982 RESID 65 (A): CB 19.372 19.372 19.568 -0.196 RESID 65 (A): H 8.316 8.316 7.895 0.421 RESID 66 (E): N 117.489 117.489 118.508 -1.019 RESID 66 (E): HA 4.240 4.240 4.337 -0.097 RESID 66 (E): C 175.127 175.127 176.373 -1.246 RESID 66 (E): CA 57.205 57.205 56.834 0.371 RESID 66 (E): CB 29.924 29.924 29.942 -0.018 RESID 66 (E): H 8.697 8.697 8.616 0.081 RESID 67 (C): N 119.305 119.305 119.518 -0.213 RESID 67 (C): HA 4.310 4.310 4.446 -0.136 RESID 67 (C): C 172.436 172.436 173.192 -0.756 RESID 67 (C): CA 53.300 53.300 57.253 -3.953 RESID 67 (C): CB 41.122 41.122 29.830 11.292 RESID 67 (C): H 7.758 7.758 7.522 0.236 RESID 68 (K): N 123.248 123.248 121.631 1.617 RESID 68 (K): HA 4.680 4.680 4.578 0.102 RESID 68 (K): C 174.804 174.804 174.368 0.436 RESID 68 (K): CA 54.009 54.009 55.666 -1.657 RESID 68 (K): CB 33.651 33.651 34.465 -0.813 RESID 68 (K): H 8.174 8.174 8.366 -0.192 RESID 69 (Y): N 122.635 122.635 122.463 0.172 RESID 69 (Y): HA 4.410 4.410 4.707 -0.297 RESID 69 (Y): C 174.602 174.602 174.801 -0.199 RESID 69 (Y): CA 58.204 58.204 56.897 1.307 RESID 69 (Y): CB 42.100 42.100 41.437 0.663 RESID 69 (Y): H 8.769 8.769 8.466 0.303 RESID 70 (Q): N 120.984 120.984 121.880 -0.896 RESID 70 (Q): HA 4.590 4.590 4.567 0.023 RESID 70 (Q): C 175.634 175.634 174.318 1.316 RESID 70 (Q): CA 54.108 54.108 54.200 -0.092 RESID 70 (Q): CB 29.900 29.900 31.363 -1.464 RESID 70 (Q): H 8.573 8.573 8.519 0.054 RESID 71 (F): N 127.389 127.389 123.778 3.611 RESID 71 (F): HA 4.970 4.970 4.931 0.039 RESID 71 (F): C 177.149 177.149 176.156 0.993 RESID 71 (F): CA 58.976 58.976 57.055 1.921 RESID 71 (F): CB 40.837 40.837 40.471 0.366 RESID 71 (F): H 9.255 9.255 8.568 0.687 RESID 72 (Q): N 121.514 121.514 122.235 -0.721 RESID 72 (Q): HA 4.440 4.440 4.431 0.009 RESID 72 (Q): C 176.721 176.721 175.864 0.857 RESID 72 (Q): CA 54.707 54.707 55.343 -0.636 RESID 72 (Q): CB 29.983 29.983 30.499 -0.516 RESID 72 (Q): H 8.273 8.273 9.144 -0.871 RESID 73 (A): N 122.414 122.414 125.525 -3.111 RESID 73 (A): HA 4.220 4.220 4.150 0.070 RESID 73 (A): C 178.776 178.776 176.617 2.159 RESID 73 (A): CA 52.751 52.751 52.171 0.580 RESID 73 (A): CB 19.559 19.559 17.856 1.703 RESID 73 (A): H 8.293 8.293 8.731 -0.438 RESID 74 (W): N 120.412 120.412 123.331 -2.919 RESID 74 (W): HA 4.260 4.260 4.665 -0.405 RESID 74 (W): C 178.290 178.290 175.857 2.433 RESID 74 (W): CA 58.982 58.982 56.984 1.998 RESID 74 (W): CB 30.633 30.633 29.967 0.666 RESID 74 (W): H 8.136 8.136 8.113 0.023 RESID 75 (G): N 109.881 109.881 108.695 1.186 RESID 75 (G): C 177.700 177.700 172.927 4.773 RESID 75 (G): CA 44.287 44.287 44.267 0.020 RESID 75 (G): H 8.763 8.763 7.339 1.424 RESID 76 (E): N 116.900 116.900 124.610 -7.710 RESID 76 (E): HA 4.230 4.230 4.350 -0.120 RESID 76 (E): C 177.770 177.770 175.905 1.865 RESID 76 (E): CA 55.700 55.700 55.191 0.509 RESID 76 (E): CB 30.600 30.600 31.898 -1.298 RESID 76 (E): H 8.400 8.400 8.352 0.048 RESID 77 (C): N 121.846 121.846 124.474 -2.628 RESID 77 (C): HA 4.150 4.150 4.355 -0.205 RESID 77 (C): C 174.117 174.117 173.914 0.203 RESID 77 (C): CA 56.706 56.706 58.891 -2.185 RESID 77 (C): CB 41.056 41.056 26.851 14.205 RESID 77 (C): H 8.980 8.980 8.990 -0.010 RESID 78 (D): N 131.728 131.728 127.101 4.627 RESID 78 (D): HA 3.370 3.370 4.881 -1.511 RESID 78 (D): C 176.890 176.890 176.479 0.411 RESID 78 (D): CA 53.492 53.492 53.644 -0.152 RESID 78 (D): CB 41.819 41.819 41.980 -0.161 RESID 78 (D): H 8.279 8.279 8.738 -0.459 RESID 79 (L): N 127.191 127.191 125.949 1.242 RESID 79 (L): HA 3.990 3.990 4.069 -0.079 RESID 79 (L): C 178.627 178.627 178.349 0.278 RESID 79 (L): CA 57.179 57.179 57.316 -0.138 RESID 79 (L): CB 41.642 41.642 41.709 -0.068 RESID 79 (L): H 8.763 8.763 8.547 0.216 RESID 80 (N): N 116.238 116.238 116.025 0.213 RESID 80 (N): HA 4.590 4.590 4.641 -0.051 RESID 80 (N): C 176.905 176.905 176.649 0.256 RESID 80 (N): CA 55.800 55.800 55.062 0.738 RESID 80 (N): CB 39.151 39.151 39.036 0.115 RESID 80 (N): H 8.746 8.746 8.256 0.490 RESID 81 (T): N 108.459 108.459 110.286 -1.827 RESID 81 (T): HA 4.240 4.240 4.451 -0.211 RESID 81 (T): C 174.727 174.727 174.936 -0.209 RESID 81 (T): CA 61.540 61.540 61.514 0.026 RESID 81 (T): CB 70.900 70.900 69.981 0.919 RESID 81 (T): H 7.666 7.666 7.920 -0.254 RESID 82 (A): N 122.870 122.870 123.527 -0.657 RESID 82 (A): HA 3.820 3.820 3.969 -0.149 RESID 82 (A): C 176.506 176.506 175.286 1.220 RESID 82 (A): CA 53.603 53.603 53.471 0.132 RESID 82 (A): CB 17.013 17.013 17.179 -0.166 RESID 82 (A): H 8.687 8.687 8.256 0.431 RESID 83 (L): N 117.374 117.374 116.014 1.360 RESID 83 (L): HA 5.031 5.031 4.992 0.039 RESID 83 (L): C 177.616 177.616 175.819 1.797 RESID 83 (L): CA 54.098 54.098 53.077 1.021 RESID 83 (L): CB 46.622 46.622 46.099 0.523 RESID 83 (L): H 7.353 7.353 7.407 -0.054 RESID 84 (K): N 122.053 122.053 121.195 0.858 RESID 84 (K): HA 4.940 4.940 4.656 0.284 RESID 84 (K): C 175.449 175.449 174.967 0.482 RESID 84 (K): CA 54.287 54.287 55.529 -1.242 RESID 84 (K): CB 36.060 36.060 35.278 0.783 RESID 84 (K): H 9.043 9.043 8.973 0.070 RESID 85 (T): N 114.896 114.896 115.409 -0.513 RESID 85 (T): HA 5.820 5.820 5.178 0.642 RESID 85 (T): C 174.123 174.123 173.322 0.801 RESID 85 (T): CA 61.226 61.226 60.789 0.437 RESID 85 (T): CB 72.857 72.857 71.398 1.459 RESID 85 (T): H 9.011 9.011 8.478 0.533 RESID 86 (R): N 123.804 123.804 124.782 -0.978 RESID 86 (R): C 173.792 173.792 174.121 -0.329 RESID 86 (R): CA 56.720 56.720 55.707 1.013 RESID 86 (R): CB 33.185 33.185 33.951 -0.766 RESID 86 (R): H 9.056 9.056 8.771 0.285 RESID 87 (T): N 117.796 117.796 121.797 -4.001 RESID 87 (T): HA 5.270 5.270 5.454 -0.184 RESID 87 (T): C 173.939 173.939 173.054 0.885 RESID 87 (T): CA 61.003 61.003 61.173 -0.170 RESID 87 (T): CB 71.091 71.091 72.164 -1.073 RESID 87 (T): H 8.387 8.387 8.382 0.005 RESID 88 (G): N 112.501 112.501 111.227 1.274 RESID 88 (G): C 171.645 171.645 171.868 -0.223 RESID 88 (G): CA 44.657 44.657 44.093 0.564 RESID 88 (G): H 9.074 9.074 9.025 0.049 RESID 89 (S): N 115.802 115.802 116.077 -0.275 RESID 89 (S): HA 5.260 5.260 5.441 -0.181 RESID 89 (S): C 174.767 174.767 173.991 0.776 RESID 89 (S): CA 56.512 56.512 55.788 0.724 RESID 89 (S): CB 65.434 65.434 66.419 -0.985 RESID 89 (S): H 8.217 8.217 8.569 -0.352 RESID 90 (L): N 128.595 128.595 124.342 4.253 RESID 90 (L): HA 3.420 3.420 4.533 -1.113 RESID 90 (L): C 176.399 176.399 177.195 -0.796 RESID 90 (L): CA 56.558 56.558 54.825 1.734 RESID 90 (L): CB 43.006 43.006 42.236 0.770 RESID 90 (L): H 8.555 8.555 8.763 -0.208 RESID 91 (K): N 128.646 128.646 126.732 1.914 RESID 91 (K): HA 4.330 4.330 4.270 0.060 RESID 91 (K): C 176.318 176.318 176.444 -0.126 RESID 91 (K): CA 56.103 56.103 58.217 -2.114 RESID 91 (K): CB 33.565 33.565 33.247 0.318 RESID 91 (K): H 9.065 9.065 8.379 0.686 RESID 92 (R): N 118.834 118.834 118.111 0.723 RESID 92 (R): HA 4.220 4.220 4.525 -0.305 RESID 92 (R): C 173.259 173.259 173.986 -0.727 RESID 92 (R): CA 56.259 56.259 54.943 1.317 RESID 92 (R): CB 32.623 32.623 31.948 0.675 RESID 92 (R): H 7.641 7.641 7.650 -0.009 RESID 93 (A): N 127.574 127.574 123.948 3.626 RESID 93 (A): HA 4.870 4.870 4.396 0.474 RESID 93 (A): C 177.037 177.037 175.975 1.062 RESID 93 (A): CA 50.949 50.949 50.715 0.234 RESID 93 (A): CB 21.664 21.664 20.587 1.077 RESID 93 (A): H 8.451 8.451 8.158 0.293 RESID 94 (L): N 123.296 123.296 120.181 3.115 RESID 94 (L): HA 4.250 4.250 4.413 -0.163 RESID 94 (L): C 177.256 177.256 177.660 -0.404 RESID 94 (L): CA 55.137 55.137 54.262 0.875 RESID 94 (L): CB 42.697 42.697 42.943 -0.246 RESID 94 (L): H 8.654 8.654 8.006 0.648 RESID 95 (H): N 116.413 116.413 118.057 -1.644 RESID 95 (H): HA 4.430 4.430 4.604 -0.174 RESID 95 (H): C 174.801 174.801 176.783 -1.982 RESID 95 (H): CA 56.400 56.400 58.109 -1.709 RESID 95 (H): CB 28.218 28.218 30.514 -2.296 RESID 95 (H): H 8.642 8.642 8.527 0.115 RESID 96 (N): N 115.824 115.824 120.212 -4.388 RESID 96 (N): HA 4.450 4.450 4.875 -0.425 RESID 96 (N): C 175.026 175.026 173.912 1.114 RESID 96 (N): CA 53.692 53.692 52.447 1.245 RESID 96 (N): CB 38.056 38.056 37.415 0.641 RESID 96 (N): H 8.461 8.461 8.519 -0.058 RESID 97 (A): N 122.558 122.558 120.746 1.812 RESID 97 (A): HA 4.130 4.130 4.394 -0.264 RESID 97 (A): C 177.337 177.337 175.130 2.207 RESID 97 (A): CA 53.430 53.430 52.092 1.338 RESID 97 (A): CB 20.204 20.204 20.408 -0.204 RESID 97 (A): H 7.791 7.791 7.295 0.496 RESID 98 (E): N 120.504 120.504 120.695 -0.191 RESID 98 (E): HA 4.320 4.320 4.565 -0.245 RESID 98 (E): C 176.154 176.154 175.577 0.577 RESID 98 (E): CA 56.630 56.630 55.508 1.122 RESID 98 (E): CB 29.496 29.496 30.248 -0.752 RESID 98 (E): H 8.478 8.478 8.487 -0.009 RESID 99 (C): N 122.399 122.399 123.006 -0.607 RESID 99 (C): HA 4.820 4.820 4.607 0.213 RESID 99 (C): C 174.711 174.711 175.124 -0.413 RESID 99 (C): CA 53.985 53.985 58.331 -4.346 RESID 99 (C): CB 44.177 44.177 27.388 16.789 RESID 99 (C): H 7.978 7.978 8.771 -0.793 RESID 100 (Q): N 123.539 123.539 124.422 -0.883 RESID 100 (Q): HA 4.300 4.300 4.471 -0.171 RESID 100 (Q): C 178.317 178.317 176.852 1.465 RESID 100 (Q): CA 56.157 56.157 55.990 0.167 RESID 100 (Q): CB 29.303 29.303 30.498 -1.196 RESID 100 (Q): H 8.864 8.864 8.862 0.002 RESID 101 (K): N 125.153 125.153 122.927 2.226 RESID 101 (K): HA 4.020 4.020 4.204 -0.184 RESID 101 (K): C 176.669 176.669 176.135 0.534 RESID 101 (K): CA 59.876 59.876 58.631 1.245 RESID 101 (K): CB 32.760 32.760 32.661 0.099 RESID 101 (K): H 9.063 9.063 8.742 0.321 RESID 102 (T): N 111.208 111.208 109.773 1.435 RESID 102 (T): HA 5.260 5.260 5.132 0.128 RESID 102 (T): C 173.097 173.097 173.258 -0.161 RESID 102 (T): CA 59.922 59.922 60.837 -0.915 RESID 102 (T): CB 71.788 71.788 71.379 0.409 RESID 102 (T): H 7.706 7.706 7.431 0.275 RESID 103 (V): N 117.395 117.395 122.115 -4.720 RESID 103 (V): HA 4.510 4.510 4.607 -0.097 RESID 103 (V): C 174.132 174.132 174.361 -0.229 RESID 103 (V): CA 59.538 59.538 60.085 -0.547 RESID 103 (V): CB 35.523 35.523 35.317 0.206 RESID 103 (V): H 8.192 8.192 9.214 -1.022 RESID 104 (T): N 117.862 117.862 121.030 -3.168 RESID 104 (T): HA 5.098 5.098 5.036 0.062 RESID 104 (T): C 173.646 173.646 173.793 -0.147 RESID 104 (T): CA 61.458 61.458 62.084 -0.626 RESID 104 (T): CB 71.177 71.177 70.420 0.757 RESID 104 (T): H 8.332 8.332 8.274 0.058 RESID 105 (I): N 124.431 124.431 122.496 1.935 RESID 105 (I): HA 4.670 4.670 4.667 0.003 RESID 105 (I): C 174.296 174.296 173.780 0.516 RESID 105 (I): CA 59.695 59.695 60.156 -0.461 RESID 105 (I): CB 41.116 41.116 41.352 -0.236 RESID 105 (I): H 8.868 8.868 8.651 0.217 RESID 106 (S): N 118.430 118.430 120.709 -2.279 RESID 106 (S): HA 3.760 3.760 5.102 -1.342 RESID 106 (S): C 173.441 173.441 173.248 0.193 RESID 106 (S): CA 56.877 56.877 57.117 -0.240 RESID 106 (S): CB 67.115 67.115 64.928 2.187 RESID 106 (S): H 8.559 8.559 8.492 0.067 RESID 107 (K): N 121.976 121.976 125.721 -3.745 RESID 107 (K): CA 53.625 53.625 52.923 0.702 RESID 107 (K): CB 35.515 35.515 35.273 0.242 RESID 107 (K): H 9.060 9.060 8.994 0.066 RESID 108 (P): HA 4.940 4.940 4.735 0.205 RESID 108 (P): C 176.741 176.741 175.861 0.880 RESID 108 (P): CA 62.870 62.870 62.790 0.080 RESID 108 (P): CB 32.590 32.590 31.665 0.925 RESID 109 (C): N 118.313 118.313 123.578 -5.265 RESID 109 (C): HA 4.501 4.501 4.510 -0.009 RESID 109 (C): C 173.369 173.369 176.715 -3.346 RESID 109 (C): CA 55.950 55.950 60.098 -4.148 RESID 109 (C): CB 44.620 44.620 28.268 16.352 RESID 109 (C): H 8.237 8.237 8.486 -0.249 RESID 110 (G): N 108.677 108.677 109.721 -1.044 RESID 110 (G): C 173.455 173.455 173.438 0.017 RESID 110 (G): CA 45.276 45.276 44.925 0.351 RESID 110 (G): H 8.220 8.220 8.209 0.011 RESID 111 (K): N 121.361 121.361 123.740 -2.379 RESID 111 (K): HA 4.270 4.270 4.266 0.004 RESID 111 (K): C 176.597 176.597 176.257 0.340 RESID 111 (K): CA 56.420 56.420 56.381 0.039 RESID 111 (K): CB 33.470 33.470 32.230 1.240 RESID 111 (K): H 8.239 8.239 8.127 0.112 RESID 112 (L): N 123.971 123.971 125.129 -1.158 RESID 112 (L): HA 4.410 4.410 4.504 -0.094 RESID 112 (L): C 177.404 177.404 176.423 0.981 RESID 112 (L): CA 55.150 55.150 54.090 1.060 RESID 112 (L): CB 42.349 42.349 41.666 0.683 RESID 112 (L): H 8.340 8.340 8.354 -0.014 RESID 113 (T): N 116.653 116.653 112.458 4.195 RESID 113 (T): HA 4.310 4.310 4.413 -0.103 RESID 113 (T): C 174.082 174.082 173.724 0.358 RESID 113 (T): CA 61.676 61.676 61.412 0.264 RESID 113 (T): CB 69.090 69.090 69.492 -0.402 RESID 113 (T): H 8.150 8.150 7.559 0.591 RESID 114 (K): N 125.770 125.770 128.049 -2.279 RESID 114 (K): CA 54.157 54.157 53.613 0.544 RESID 114 (K): CB 32.820 32.820 32.782 0.038 RESID 114 (K): H 8.290 8.290 8.493 -0.203 RESID 115 (P): HA 4.350 4.350 4.409 -0.059 RESID 115 (P): C 176.679 176.679 175.666 1.013 RESID 115 (P): CA 62.960 62.960 63.319 -0.359 RESID 115 (P): CB 31.860 31.860 32.219 -0.359 RESID 116 (K): N 123.818 123.818 120.529 3.289 RESID 116 (K): CA 54.338 54.338 54.957 -0.619 RESID 116 (K): CB 32.913 32.913 32.296 0.617 RESID 116 (K): H 8.441 8.441 8.468 -0.027 RESID 117 (P): HA 4.403 4.403 4.466 -0.063 RESID 117 (P): C 177.038 177.038 176.880 0.158 RESID 117 (P): CA 63.360 63.360 63.489 -0.129 RESID 117 (P): CB 32.060 32.060 32.424 -0.364 RESID 118 (Q): N 121.596 121.596 124.068 -2.472 RESID 118 (Q): HA 4.270 4.270 4.470 -0.200 RESID 118 (Q): C 175.963 175.963 174.979 0.984 RESID 118 (Q): CA 55.916 55.916 54.381 1.535 RESID 118 (Q): CB 29.743 29.743 29.605 0.138 RESID 118 (Q): H 8.510 8.510 8.352 0.158 RESID 119 (A): N 126.073 126.073 123.417 2.656 RESID 119 (A): HA 4.270 4.270 4.328 -0.058 RESID 119 (A): C 177.921 177.921 177.981 -0.060 RESID 119 (A): CA 52.765 52.765 52.143 0.622 RESID 119 (A): CB 19.501 19.501 19.147 0.354 RESID 119 (A): H 8.389 8.389 8.384 0.005 RESID 120 (E): N 121.107 121.107 124.383 -3.276 RESID 120 (E): HA 4.260 4.260 4.274 -0.014 RESID 120 (E): C 176.819 176.819 176.301 0.518 RESID 120 (E): CA 56.680 56.680 56.038 0.642 RESID 120 (E): CB 30.482 30.482 27.908 2.574 RESID 120 (E): H 8.441 8.441 8.749 -0.308 RESID 121 (S): N 117.791 117.791 118.046 -0.255 RESID 121 (S): HA 4.410 4.410 4.031 0.379 RESID 121 (S): C 174.892 174.892 174.042 0.850 RESID 121 (S): CA 58.548 58.548 59.616 -1.068 RESID 121 (S): CB 63.668 63.668 62.455 1.214 RESID 121 (S): H 8.379 8.379 8.487 -0.108 RESID 122 (K): N 123.955 123.955 120.959 2.996 RESID 122 (K): CA 56.474 56.474 55.986 0.487 RESID 122 (K): CB 33.335 33.335 33.057 0.278 RESID 122 (K): H 8.329 8.329 8.207 0.122 RESID 125 (K): HA 4.310 4.310 4.213 0.097 RESID 125 (K): C 176.721 176.721 176.690 0.031 RESID 125 (K): CA 56.580 56.580 56.607 -0.027 RESID 125 (K): CB 32.810 32.810 31.686 1.124 RESID 126 (K): N 122.569 122.569 124.090 -1.521 RESID 126 (K): HA 4.320 4.320 4.296 0.024 RESID 126 (K): C 176.512 176.512 176.925 -0.413 RESID 126 (K): CA 56.440 56.440 56.734 -0.294 RESID 126 (K): CB 33.057 33.057 32.894 0.163 RESID 126 (K): H 8.169 8.169 8.046 0.123 RESID 127 (E): N 123.450 123.450 120.565 2.885 RESID 127 (E): HA 4.310 4.310 4.402 -0.092 RESID 127 (E): C 176.800 176.800 177.396 -0.596 RESID 127 (E): CA 56.474 56.474 55.606 0.868 RESID 127 (E): CB 30.620 30.620 30.743 -0.123 RESID 127 (E): H 8.459 8.459 7.947 0.512 RESID 128 (G): N 110.800 110.800 111.675 -0.875 RESID 128 (G): CA 45.300 45.300 45.453 -0.153 RESID 128 (G): H 8.440 8.440 8.767 -0.327 RESID 129 (K): HA 4.270 4.270 4.519 -0.249 RESID 129 (K): C 176.516 176.516 175.377 1.139 RESID 129 (K): CA 56.480 56.480 55.464 1.016 RESID 129 (K): CB 32.860 32.860 33.854 -0.994 RESID 130 (K): N 124.071 124.071 124.490 -0.419 RESID 130 (K): HA 4.270 4.270 4.242 0.028 RESID 130 (K): C 176.545 176.545 176.926 -0.381 RESID 130 (K): CA 56.495 56.495 56.368 0.127 RESID 130 (K): CB 33.020 33.020 32.118 0.902 RESID 130 (K): H 8.409 8.409 8.623 -0.214 RESID 131 (Q): N 122.710 122.710 123.846 -1.136 RESID 131 (Q): HA 4.440 4.440 4.122 0.318 RESID 131 (Q): C 175.866 175.866 175.183 0.683 RESID 131 (Q): CA 56.016 56.016 56.567 -0.551 RESID 131 (Q): CB 29.663 29.663 27.873 1.790 RESID 131 (Q): H 8.467 8.467 8.831 -0.364 RESID 132 (E): N 123.586 123.586 119.468 4.118 RESID 132 (E): HA 4.250 4.250 4.386 -0.136 RESID 132 (E): C 176.354 176.354 176.474 -0.120 RESID 132 (E): CA 56.537 56.537 56.590 -0.053 RESID 132 (E): CB 30.614 30.614 30.080 0.534 RESID 132 (E): H 8.490 8.490 8.662 -0.172 RESID 133 (K): N 123.918 123.918 120.989 2.929 RESID 133 (K): HA 4.280 4.280 4.219 0.061 RESID 133 (K): C 176.232 176.232 176.199 0.033 RESID 133 (K): CA 56.311 56.311 56.057 0.254 RESID 133 (K): CB 33.137 33.137 33.165 -0.028 RESID 133 (K): H 8.373 8.373 7.892 0.481 RESID 134 (M): N 122.994 122.994 120.417 2.577 RESID 134 (M): HA 4.480 4.480 4.455 0.025 RESID 134 (M): C 175.946 175.946 176.988 -1.042 RESID 134 (M): CA 55.563 55.563 55.130 0.433 RESID 134 (M): CB 32.010 32.010 33.141 -1.131 RESID 134 (M): H 8.436 8.436 8.358 0.078 RESID 135 (L): N 124.454 124.454 124.722 -0.268 RESID 135 (L): HA 4.380 4.380 4.275 0.105 RESID 135 (L): C 176.158 176.158 176.282 -0.124 RESID 135 (L): CA 55.225 55.225 55.000 0.225 RESID 135 (L): CB 42.654 42.654 40.900 1.754 RESID 135 (L): H 8.285 8.285 8.405 -0.120 N HA C CA CB H RESID 6 (P): ----- -0.130 0.611 0.390 -0.433 ----- RESID 7 (E): 2.096 -0.115 0.269 0.730 0.439 0.075 RESID 8 (K): -3.626 0.004 0.150 0.265 0.495 -0.312 RESID 9 (K): -3.259 0.252 0.594 -0.438 0.391 -0.154 RESID 10 (V): 0.514 -0.103 1.047 -0.259 1.246 0.031 RESID 11 (K): 1.343 -0.136 1.214 0.738 -0.542 0.281 RESID 12 (K): 4.984 -0.057 -0.330 -0.790 0.523 -0.026 RESID 13 (S): 4.528 -0.043 2.420 0.088 -0.139 0.778 RESID 14 (D): 1.439 -0.156 -0.107 0.532 -0.304 0.110 RESID 15 (C): -1.336 0.504 0.691 -3.768 17.955 -0.889 RESID 16 (G): 2.706 ----- -0.531 -0.230 ----- -0.013 RESID 17 (E): -1.417 -0.098 0.660 0.400 -0.383 -0.257 RESID 18 (W): 1.967 -0.575 -0.591 0.660 0.951 -0.078 RESID 19 (Q): 0.454 -0.238 0.788 -0.144 -0.187 0.627 RESID 20 (W): -1.906 0.055 0.780 0.093 1.728 -0.060 RESID 21 (S): 3.345 -0.334 0.605 -0.022 0.891 0.095 RESID 22 (V): -1.774 -0.216 -0.755 0.862 -0.325 -0.084 RESID 23 (C): -0.911 -0.534 -1.853 -2.094 16.257 0.016 RESID 24 (V): 5.798 -0.362 ----- 0.823 -0.591 -0.150 RESID 25 (P): ----- -0.163 0.200 -0.135 -1.125 ----- RESID 26 (T): 7.894 -0.522 1.014 2.656 -0.506 0.957 RESID 27 (S): -0.316 -0.030 -0.883 0.295 0.074 1.123 RESID 28 (G): -2.238 ----- -1.566 -0.900 ----- -0.371 RESID 29 (D): -1.010 0.231 0.579 -1.914 0.544 0.190 RESID 30 (C): -2.810 -0.619 -2.066 -3.319 21.358 0.517 RESID 31 (G): -2.096 ----- 1.611 -1.563 ----- 1.263 RESID 32 (L): 3.771 -0.533 1.534 1.515 0.472 0.134 RESID 33 (G): 3.278 ----- 0.833 1.756 ----- -0.294 RESID 34 (T): -2.336 0.132 0.501 -0.939 0.401 -0.132 RESID 35 (R): -2.408 0.149 0.118 -0.804 -0.527 -0.183 RESID 36 (E): -1.941 0.214 0.794 -0.191 -0.939 -0.060 RESID 37 (G): 6.149 ----- 0.979 0.464 ----- 0.449 RESID 38 (T): 2.201 0.623 0.417 -0.453 0.248 0.465 RESID 39 (R): -3.418 0.239 0.570 0.538 0.275 -0.627 RESID 40 (T): -5.013 -0.202 1.091 0.002 -1.024 0.298 RESID 41 (G): 1.706 ----- 0.813 1.524 ----- 0.113 RESID 42 (A): 8.885 -0.208 0.394 1.298 0.216 0.588 RESID 43 (E): -0.094 0.007 0.303 -1.145 -0.325 0.669 RESID 44 (C): 2.872 ----- -0.610 -3.962 16.219 -0.040 RESID 45 (K): 8.483 0.111 0.247 1.932 0.736 0.407 RESID 46 (Q): 4.139 0.684 0.882 -0.707 2.778 -0.165 RESID 47 (T): -2.258 0.223 0.261 -1.293 0.983 0.539 RESID 48 (M): -4.037 0.827 -0.234 0.827 -0.554 -0.685 RESID 49 (K): 1.194 -0.292 -0.725 0.216 -0.013 -0.563 RESID 50 (T): -3.570 0.167 0.442 -0.265 0.170 0.169 RESID 51 (Q): -1.391 0.009 0.506 -0.122 1.856 -0.277 RESID 52 (R): -0.049 -0.142 -0.589 1.437 0.602 0.033 RESID 53 (C): -3.431 -0.406 -3.124 -3.430 17.897 -0.462 RESID 54 (K): -5.150 0.295 0.087 0.238 1.918 0.065 RESID 55 (I): 0.245 0.300 ----- -0.536 3.116 0.308 RESID 56 (P): ----- 0.139 0.257 0.803 0.610 ----- RESID 57 (C): -3.990 -0.055 0.363 -2.722 18.218 0.534 RESID 58 (N): -0.454 0.206 0.930 1.092 -0.278 0.714 RESID 59 (W): -2.650 0.077 0.023 0.262 -0.002 -0.152 RESID 60 (K): -2.127 -0.610 1.574 1.340 -1.238 -0.764 RESID 61 (K): -4.099 -0.613 1.362 0.093 -1.614 -0.559 RESID 62 (Q): -2.727 -0.321 -0.148 0.904 -1.477 -1.837 RESID 63 (F): -1.771 0.482 1.035 -1.604 1.135 -0.919 RESID 64 (G): -1.183 ----- 1.392 0.455 ----- 0.017 RESID 65 (A): 3.217 -0.091 0.140 0.982 -0.196 0.421 RESID 66 (E): -1.019 -0.097 -1.246 0.371 -0.018 0.081 RESID 67 (C): -0.213 -0.136 -0.756 -3.953 11.292 0.236 RESID 68 (K): 1.617 0.102 0.436 -1.657 -0.813 -0.192 RESID 69 (Y): 0.172 -0.297 -0.199 1.307 0.663 0.303 RESID 70 (Q): -0.896 0.023 1.316 -0.092 -1.464 0.054 RESID 71 (F): 3.611 0.039 0.993 1.921 0.366 0.687 RESID 72 (Q): -0.721 0.009 0.857 -0.636 -0.516 -0.871 RESID 73 (A): -3.111 0.070 2.159 0.580 1.703 -0.438 RESID 74 (W): -2.919 -0.405 2.433 1.998 0.666 0.023 RESID 75 (G): 1.186 ----- 4.773 0.020 ----- 1.424 RESID 76 (E): -7.710 -0.120 1.865 0.509 -1.298 0.048 RESID 77 (C): -2.628 -0.205 0.203 -2.185 14.205 -0.010 RESID 78 (D): 4.627 -1.511 0.411 -0.152 -0.161 -0.459 RESID 79 (L): 1.242 -0.079 0.278 -0.138 -0.068 0.216 RESID 80 (N): 0.213 -0.051 0.256 0.738 0.115 0.490 RESID 81 (T): -1.827 -0.211 -0.209 0.026 0.919 -0.254 RESID 82 (A): -0.657 -0.149 1.220 0.132 -0.166 0.431 RESID 83 (L): 1.360 0.039 1.797 1.021 0.523 -0.054 RESID 84 (K): 0.858 0.284 0.482 -1.242 0.783 0.070 RESID 85 (T): -0.513 0.642 0.801 0.437 1.459 0.533 RESID 86 (R): -0.978 ----- -0.329 1.013 -0.766 0.285 RESID 87 (T): -4.001 -0.184 0.885 -0.170 -1.073 0.005 RESID 88 (G): 1.274 ----- -0.223 0.564 ----- 0.049 RESID 89 (S): -0.275 -0.181 0.776 0.724 -0.985 -0.352 RESID 90 (L): 4.253 -1.113 -0.796 1.734 0.770 -0.208 RESID 91 (K): 1.914 0.060 -0.126 -2.114 0.318 0.686 RESID 92 (R): 0.723 -0.305 -0.727 1.317 0.675 -0.009 RESID 93 (A): 3.626 0.474 1.062 0.234 1.077 0.293 RESID 94 (L): 3.115 -0.163 -0.404 0.875 -0.246 0.648 RESID 95 (H): -1.644 -0.174 -1.982 -1.709 -2.296 0.115 RESID 96 (N): -4.388 -0.425 1.114 1.245 0.641 -0.058 RESID 97 (A): 1.812 -0.264 2.207 1.338 -0.204 0.496 RESID 98 (E): -0.191 -0.245 0.577 1.122 -0.752 -0.009 RESID 99 (C): -0.607 0.213 -0.413 -4.346 16.789 -0.793 RESID 100 (Q): -0.883 -0.171 1.465 0.167 -1.196 0.002 RESID 101 (K): 2.226 -0.184 0.534 1.245 0.099 0.321 RESID 102 (T): 1.435 0.128 -0.161 -0.915 0.409 0.275 RESID 103 (V): -4.720 -0.097 -0.229 -0.547 0.206 -1.022 RESID 104 (T): -3.168 0.062 -0.147 -0.626 0.757 0.058 RESID 105 (I): 1.935 0.003 0.516 -0.461 -0.236 0.217 RESID 106 (S): -2.279 -1.342 0.193 -0.240 2.187 0.067 RESID 107 (K): -3.745 ----- ----- 0.702 0.242 0.066 RESID 108 (P): ----- 0.205 0.880 0.080 0.925 ----- RESID 109 (C): -5.265 -0.009 -3.346 -4.148 16.352 -0.249 RESID 110 (G): -1.044 ----- 0.017 0.351 ----- 0.011 RESID 111 (K): -2.379 0.004 0.340 0.039 1.240 0.112 RESID 112 (L): -1.158 -0.094 0.981 1.060 0.683 -0.014 RESID 113 (T): 4.195 -0.103 0.358 0.264 -0.402 0.591 RESID 114 (K): -2.279 ----- ----- 0.544 0.038 -0.203 RESID 115 (P): ----- -0.059 1.013 -0.359 -0.359 ----- RESID 116 (K): 3.289 ----- ----- -0.619 0.617 -0.027 RESID 117 (P): ----- -0.063 0.158 -0.129 -0.364 ----- RESID 118 (Q): -2.472 -0.200 0.984 1.535 0.138 0.158 RESID 119 (A): 2.656 -0.058 -0.060 0.622 0.354 0.005 RESID 120 (E): -3.276 -0.014 0.518 0.642 2.574 -0.308 RESID 121 (S): -0.255 0.379 0.850 -1.068 1.214 -0.108 RESID 122 (K): 2.996 ----- ----- 0.487 0.278 0.122 RESID 125 (K): ----- 0.097 0.031 -0.027 1.124 ----- RESID 126 (K): -1.521 0.024 -0.413 -0.294 0.163 0.123 RESID 127 (E): 2.885 -0.092 -0.596 0.868 -0.123 0.512 RESID 128 (G): -0.875 ----- ----- -0.153 ----- -0.327 RESID 129 (K): ----- -0.249 1.139 1.016 -0.994 ----- RESID 130 (K): -0.419 0.028 -0.381 0.127 0.902 -0.214 RESID 131 (Q): -1.136 0.318 0.683 -0.551 1.790 -0.364 RESID 132 (E): 4.118 -0.136 -0.120 -0.053 0.534 -0.172 RESID 133 (K): 2.929 0.061 0.033 0.254 -0.028 0.481 RESID 134 (M): 2.577 0.025 -1.042 0.433 -1.131 0.078 RESID 135 (L): -0.268 0.105 -0.124 0.225 1.754 -0.120 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 121 Average Difference: 0.012 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 127 Average Difference: 0.078 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 121 Average Difference: -0.335 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 129 Average Difference: 0.052 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 4.991 ppm Count: 118 Average Difference: -1.615 +/- 4.742 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 121 Average Difference: -0.047 +/- 0.460 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 121.758 -0.018 RESID 2 (K): CA 56.298 56.298 55.863 0.435 RESID 2 (K): CB 33.384 33.384 33.434 -0.050 RESID 2 (K): H 8.229 8.229 8.273 -0.044 RESID 6 (P): HA 4.400 4.400 4.340 0.060 RESID 6 (P): C 176.964 176.964 176.686 0.278 RESID 6 (P): CA 63.200 63.200 64.039 -0.839 RESID 6 (P): CB 32.100 32.100 32.153 -0.053 RESID 7 (E): N 122.285 122.285 118.073 4.212 RESID 7 (E): HA 4.260 4.260 4.456 -0.196 RESID 7 (E): C 176.226 176.226 176.719 -0.493 RESID 7 (E): CA 56.493 56.493 55.553 0.940 RESID 7 (E): CB 30.610 30.610 31.831 -1.220 RESID 7 (E): H 8.551 8.551 7.916 0.635 RESID 8 (K): N 122.572 122.572 120.044 2.528 RESID 8 (K): HA 4.310 4.310 3.893 0.417 RESID 8 (K): C 176.541 176.541 175.785 0.756 RESID 8 (K): CA 56.440 56.440 58.271 -1.831 RESID 8 (K): CB 33.195 33.195 31.956 1.239 RESID 8 (K): H 8.346 8.346 8.637 -0.291 RESID 9 (K): N 123.843 123.843 122.176 1.667 RESID 9 (K): HA 4.330 4.330 4.379 -0.049 RESID 9 (K): C 176.390 176.390 175.629 0.761 RESID 9 (K): CA 56.537 56.537 55.542 0.995 RESID 9 (K): CB 33.160 33.160 32.521 0.639 RESID 9 (K): H 8.505 8.505 8.021 0.484 RESID 10 (V): N 123.043 123.043 124.148 -1.105 RESID 10 (V): HA 4.080 4.080 4.166 -0.086 RESID 10 (V): C 175.887 175.887 175.644 0.243 RESID 10 (V): CA 62.159 62.159 60.939 1.220 RESID 10 (V): CB 33.080 33.080 33.717 -0.637 RESID 10 (V): H 8.206 8.206 8.007 0.199 RESID 11 (K): N 126.952 126.952 126.087 0.865 RESID 11 (K): HA 4.320 4.320 4.248 0.072 RESID 11 (K): C 176.257 176.257 175.755 0.502 RESID 11 (K): CA 56.085 56.085 56.656 -0.571 RESID 11 (K): CB 33.320 33.320 32.409 0.911 RESID 11 (K): H 8.433 8.433 8.543 -0.110 RESID 12 (K): N 125.023 125.023 123.267 1.756 RESID 12 (K): HA 4.260 4.260 4.036 0.224 RESID 12 (K): C 176.306 176.306 176.610 -0.304 RESID 12 (K): CA 56.605 56.605 56.468 0.137 RESID 12 (K): CB 33.443 33.443 32.058 1.385 RESID 12 (K): H 8.446 8.446 8.799 -0.353 RESID 13 (S): N 117.836 117.836 118.328 -0.492 RESID 13 (S): HA 4.460 4.460 4.398 0.062 RESID 13 (S): C 174.456 174.456 173.675 0.781 RESID 13 (S): CA 57.950 57.950 57.889 0.061 RESID 13 (S): CB 64.048 64.048 62.362 1.686 RESID 13 (S): H 8.353 8.353 8.656 -0.303 RESID 14 (D): N 124.256 124.256 120.938 3.318 RESID 14 (D): HA 4.570 4.570 4.705 -0.135 RESID 14 (D): C 175.559 175.559 176.222 -0.663 RESID 14 (D): CA 54.045 54.045 53.388 0.657 RESID 14 (D): CB 41.037 41.037 42.704 -1.667 RESID 14 (D): H 8.479 8.479 7.844 0.635 RESID 15 (C): N 117.954 117.954 119.535 -1.581 RESID 15 (C): HA 4.650 4.650 4.172 0.478 RESID 15 (C): C 175.354 175.354 173.790 1.564 RESID 15 (C): CA 55.413 55.413 60.117 -4.704 RESID 15 (C): CB 43.497 43.497 25.800 17.697 RESID 15 (C): H 7.901 7.901 8.746 -0.845 RESID 16 (G): N 112.694 112.694 111.377 1.317 RESID 16 (G): C 172.300 172.300 172.131 0.169 RESID 16 (G): CA 44.224 44.224 44.408 -0.184 RESID 16 (G): H 8.447 8.447 7.699 0.748 RESID 17 (E): N 118.500 118.500 119.445 -0.945 RESID 17 (E): HA 4.090 4.090 4.045 0.045 RESID 17 (E): C 177.571 177.571 176.778 0.793 RESID 17 (E): CA 55.900 55.900 55.403 0.497 RESID 17 (E): CB 30.500 30.500 30.872 -0.372 RESID 17 (E): H 8.250 8.250 8.389 -0.139 RESID 18 (W): N 122.718 122.718 120.893 1.825 RESID 18 (W): HA 4.040 4.040 4.411 -0.371 RESID 18 (W): C 176.310 176.310 176.611 -0.301 RESID 18 (W): CA 58.515 58.515 57.773 0.742 RESID 18 (W): CB 30.365 30.365 29.119 1.246 RESID 18 (W): H 8.319 8.319 8.218 0.101 RESID 19 (Q): N 123.305 123.305 123.090 0.215 RESID 19 (Q): HA 4.530 4.530 4.613 -0.083 RESID 19 (Q): C 175.571 175.571 174.654 0.917 RESID 19 (Q): CA 54.186 54.186 54.743 -0.557 RESID 19 (Q): CB 29.897 29.897 30.800 -0.903 RESID 19 (Q): H 9.140 9.140 8.508 0.632 RESID 20 (W): N 125.311 125.311 123.595 1.716 RESID 20 (W): HA 5.290 5.290 4.837 0.453 RESID 20 (W): C 177.596 177.596 176.675 0.921 RESID 20 (W): CA 56.651 56.651 56.587 0.064 RESID 20 (W): CB 32.720 32.720 31.233 1.486 RESID 20 (W): H 8.783 8.783 8.597 0.186 RESID 21 (S): N 120.041 120.041 117.236 2.805 RESID 21 (S): HA 4.440 4.440 4.736 -0.296 RESID 21 (S): C 173.795 173.795 174.324 -0.529 RESID 21 (S): CA 57.292 57.292 57.382 -0.090 RESID 21 (S): CB 65.435 65.435 64.234 1.202 RESID 21 (S): H 9.173 9.173 8.912 0.261 RESID 22 (V): N 115.336 115.336 120.241 -4.905 RESID 22 (V): HA 4.130 4.130 4.320 -0.190 RESID 22 (V): C 175.183 175.183 175.798 -0.615 RESID 22 (V): CA 62.008 62.008 61.420 0.588 RESID 22 (V): CB 32.859 32.859 33.194 -0.335 RESID 22 (V): H 8.099 8.099 8.290 -0.191 RESID 23 (C): N 122.154 122.154 121.946 0.208 RESID 23 (C): HA 4.330 4.330 4.400 -0.070 RESID 23 (C): C 173.335 173.335 174.939 -1.604 RESID 23 (C): CA 56.598 56.598 59.365 -2.767 RESID 23 (C): CB 42.166 42.166 25.183 16.983 RESID 23 (C): H 8.433 8.433 8.352 0.081 RESID 24 (V): N 133.008 133.008 127.455 5.553 RESID 24 (V): HA 4.260 4.260 4.608 -0.348 RESID 24 (V): CA 59.409 59.409 58.155 1.254 RESID 24 (V): CB 33.572 33.572 35.347 -1.775 RESID 24 (V): H 8.790 8.790 8.409 0.381 RESID 25 (P): HA 4.380 4.380 4.604 -0.224 RESID 25 (P): C 176.853 176.853 176.833 0.020 RESID 25 (P): CA 62.700 62.700 63.191 -0.491 RESID 25 (P): CB 31.600 31.600 32.376 -0.776 RESID 26 (T): N 121.729 121.729 116.331 5.398 RESID 26 (T): HA 3.970 3.970 4.407 -0.437 RESID 26 (T): C 174.891 174.891 174.708 0.183 RESID 26 (T): CA 65.598 65.598 63.398 2.200 RESID 26 (T): CB 69.136 69.136 69.347 -0.210 RESID 26 (T): H 9.199 9.199 8.397 0.802 RESID 27 (S): N 115.495 115.495 114.229 1.266 RESID 27 (S): HA 4.590 4.590 4.665 -0.075 RESID 27 (S): C 173.700 173.700 174.252 -0.552 RESID 27 (S): CA 57.326 57.326 56.915 0.411 RESID 27 (S): CB 64.749 64.749 64.747 0.002 RESID 27 (S): H 8.676 8.676 7.351 1.325 RESID 28 (G): N 111.492 111.492 109.992 1.500 RESID 28 (G): C 173.803 173.803 175.483 -1.680 RESID 28 (G): CA 45.965 45.965 45.505 0.460 RESID 28 (G): H 8.482 8.482 8.663 -0.181 RESID 29 (D): N 118.893 118.893 122.534 -3.641 RESID 29 (D): HA 4.750 4.750 4.758 -0.008 RESID 29 (D): C 175.806 175.806 175.136 0.670 RESID 29 (D): CA 53.476 53.476 53.558 -0.082 RESID 29 (D): CB 42.140 42.140 39.337 2.804 RESID 29 (D): H 8.412 8.412 7.700 0.712 RESID 30 (C): N 113.937 113.937 117.715 -3.778 RESID 30 (C): HA 3.840 3.840 4.107 -0.267 RESID 30 (C): C 170.767 170.767 174.267 -3.500 RESID 30 (C): CA 56.060 56.060 59.821 -3.761 RESID 30 (C): CB 47.900 47.900 25.886 22.014 RESID 30 (C): H 7.983 7.983 7.863 0.120 RESID 31 (G): N 110.972 110.972 111.282 -0.310 RESID 31 (G): C 173.804 173.804 172.989 0.815 RESID 31 (G): CA 44.043 44.043 44.703 -0.660 RESID 31 (G): H 9.376 9.376 8.251 1.125 RESID 32 (L): N 123.077 123.077 125.123 -2.046 RESID 32 (L): HA 4.440 4.440 4.358 0.082 RESID 32 (L): C 177.802 177.802 177.450 0.352 RESID 32 (L): CA 55.904 55.904 54.503 1.401 RESID 32 (L): CB 42.825 42.825 40.949 1.876 RESID 32 (L): H 8.493 8.493 8.605 -0.112 RESID 33 (G): N 110.436 110.436 113.730 -3.294 RESID 33 (G): C 174.279 174.279 173.527 0.752 RESID 33 (G): CA 45.930 45.930 44.470 1.460 RESID 33 (G): H 8.658 8.658 8.490 0.168 RESID 34 (T): N 113.118 113.118 111.335 1.783 RESID 34 (T): HA 5.166 5.166 5.381 -0.215 RESID 34 (T): C 173.246 173.246 173.547 -0.301 RESID 34 (T): CA 60.776 60.776 60.531 0.246 RESID 34 (T): CB 72.892 72.892 72.092 0.800 RESID 34 (T): H 8.040 8.040 7.882 0.158 RESID 35 (R): N 120.371 120.371 120.668 -0.297 RESID 35 (R): HA 4.980 4.980 4.890 0.090 RESID 35 (R): C 173.802 173.802 173.973 -0.171 RESID 35 (R): CA 54.100 54.100 54.912 -0.812 RESID 35 (R): CB 33.790 33.790 33.842 -0.052 RESID 35 (R): H 9.104 9.104 9.202 -0.098 RESID 36 (E): N 122.259 122.259 122.931 -0.672 RESID 36 (E): HA 5.160 5.160 5.456 -0.296 RESID 36 (E): C 175.960 175.960 175.836 0.124 RESID 36 (E): CA 55.209 55.209 54.287 0.922 RESID 36 (E): CB 32.652 32.652 31.894 0.758 RESID 36 (E): H 8.750 8.750 8.576 0.174 RESID 37 (G): N 116.895 116.895 110.397 6.498 RESID 37 (G): C 173.097 173.097 172.748 0.349 RESID 37 (G): CA 44.195 44.195 43.292 0.903 RESID 37 (G): H 9.479 9.479 8.933 0.546 RESID 38 (T): N 114.848 114.848 112.701 2.147 RESID 38 (T): HA 5.540 5.540 5.423 0.117 RESID 38 (T): C 173.004 173.004 172.885 0.119 RESID 38 (T): CA 59.751 59.751 60.019 -0.268 RESID 38 (T): CB 72.666 72.666 72.168 0.498 RESID 38 (T): H 8.485 8.485 7.766 0.719 RESID 39 (R): N 119.072 119.072 120.378 -1.306 RESID 39 (R): HA 4.640 4.640 4.810 -0.170 RESID 39 (R): C 174.649 174.649 173.713 0.936 RESID 39 (R): CA 54.587 54.587 54.724 -0.137 RESID 39 (R): CB 33.285 33.285 33.320 -0.035 RESID 39 (R): H 8.231 8.231 8.917 -0.686 RESID 40 (T): N 111.009 111.009 115.380 -4.371 RESID 40 (T): HA 4.440 4.440 4.611 -0.171 RESID 40 (T): C 173.890 173.890 173.671 0.219 RESID 40 (T): CA 60.431 60.431 59.760 0.671 RESID 40 (T): CB 71.163 71.163 71.606 -0.443 RESID 40 (T): H 8.097 8.097 8.107 -0.010 RESID 41 (G): N 110.094 110.094 108.526 1.568 RESID 41 (G): C 174.489 174.489 175.163 -0.674 RESID 41 (G): CA 45.487 45.487 44.082 1.405 RESID 41 (G): H 8.146 8.146 8.283 -0.137 RESID 42 (A): N 130.030 130.030 121.815 8.215 RESID 42 (A): HA 4.150 4.150 4.157 -0.007 RESID 42 (A): C 179.063 179.063 178.214 0.849 RESID 42 (A): CA 54.737 54.737 54.036 0.701 RESID 42 (A): CB 19.258 19.258 18.721 0.536 RESID 42 (A): H 8.844 8.844 8.511 0.333 RESID 43 (E): N 116.721 116.721 116.231 0.490 RESID 43 (E): HA 4.350 4.350 4.428 -0.078 RESID 43 (E): C 175.825 175.825 175.111 0.714 RESID 43 (E): CA 54.964 54.964 55.287 -0.323 RESID 43 (E): CB 29.372 29.372 29.538 -0.166 RESID 43 (E): H 9.070 9.070 8.298 0.772 RESID 44 (C): N 120.031 120.031 119.624 0.407 RESID 44 (C): C 174.887 174.887 174.691 0.196 RESID 44 (C): CA 55.287 55.287 59.376 -4.089 RESID 44 (C): CB 41.215 41.215 26.473 14.742 RESID 44 (C): H 7.427 7.427 7.889 -0.462 RESID 45 (K): N 127.192 127.192 125.836 1.356 RESID 45 (K): HA 4.220 4.220 4.389 -0.169 RESID 45 (K): C 176.464 176.464 175.646 0.818 RESID 45 (K): CA 57.793 57.793 55.801 1.992 RESID 45 (K): CB 32.251 32.251 34.072 -1.821 RESID 45 (K): H 8.655 8.655 8.523 0.132 RESID 46 (Q): N 119.454 119.454 117.375 2.079 RESID 46 (Q): HA 4.690 4.690 4.037 0.653 RESID 46 (Q): C 175.524 175.524 174.908 0.616 RESID 46 (Q): CA 55.759 55.759 56.826 -1.067 RESID 46 (Q): CB 29.672 29.672 25.993 3.679 RESID 46 (Q): H 7.831 7.831 7.876 -0.045 RESID 47 (T): N 116.122 116.122 118.519 -2.397 RESID 47 (T): HA 4.701 4.701 4.479 0.222 RESID 47 (T): C 173.458 173.458 173.359 0.099 RESID 47 (T): CA 61.693 61.693 61.797 -0.104 RESID 47 (T): CB 69.773 69.773 69.687 0.086 RESID 47 (T): H 8.633 8.633 8.906 -0.273 RESID 48 (M): N 121.378 121.378 124.625 -3.247 RESID 48 (M): HA 5.610 5.610 5.160 0.450 RESID 48 (M): C 174.850 174.850 175.683 -0.833 RESID 48 (M): CA 55.321 55.321 54.431 0.890 RESID 48 (M): CB 36.529 36.529 36.266 0.263 RESID 48 (M): H 7.838 7.838 8.780 -0.942 RESID 49 (K): N 123.748 123.748 122.875 0.873 RESID 49 (K): HA 4.560 4.560 4.854 -0.294 RESID 49 (K): C 173.773 173.773 174.660 -0.887 RESID 49 (K): CA 55.899 55.899 56.113 -0.214 RESID 49 (K): CB 36.032 36.032 35.835 0.197 RESID 49 (K): H 8.539 8.539 9.154 -0.615 RESID 50 (T): N 117.276 117.276 121.831 -4.555 RESID 50 (T): HA 5.330 5.330 5.461 -0.131 RESID 50 (T): C 174.047 174.047 173.062 0.985 RESID 50 (T): CA 61.169 61.169 61.282 -0.113 RESID 50 (T): CB 71.019 71.019 71.017 0.001 RESID 50 (T): H 8.416 8.416 8.406 0.010 RESID 51 (Q): N 123.996 123.996 123.858 0.138 RESID 51 (Q): HA 4.680 4.680 4.759 -0.079 RESID 51 (Q): C 174.453 174.453 174.194 0.259 RESID 51 (Q): CA 54.079 54.079 54.285 -0.206 RESID 51 (Q): CB 34.352 34.352 33.830 0.522 RESID 51 (Q): H 9.034 9.034 9.187 -0.153 RESID 52 (R): N 124.759 124.759 121.179 3.580 RESID 52 (R): HA 4.600 4.600 4.877 -0.277 RESID 52 (R): C 174.978 174.978 176.030 -1.052 RESID 52 (R): CA 56.600 56.600 55.820 0.780 RESID 52 (R): CB 30.812 30.812 30.455 0.357 RESID 52 (R): H 8.520 8.520 8.397 0.123 RESID 53 (C): N 120.158 120.158 123.605 -3.447 RESID 53 (C): HA 4.130 4.130 4.483 -0.353 RESID 53 (C): C 170.755 170.755 174.350 -3.595 RESID 53 (C): CA 54.574 54.574 58.530 -3.956 RESID 53 (C): CB 47.178 47.178 28.701 18.477 RESID 53 (C): H 8.167 8.167 8.579 -0.412 RESID 54 (K): N 120.283 120.283 121.184 -0.901 RESID 54 (K): HA 4.840 4.840 4.566 0.274 RESID 54 (K): C 175.166 175.166 175.198 -0.032 RESID 54 (K): CA 55.611 55.611 55.785 -0.174 RESID 54 (K): CB 36.066 36.066 33.886 2.180 RESID 54 (K): H 8.489 8.489 8.409 0.080 RESID 55 (I): N 126.794 126.794 124.671 2.123 RESID 55 (I): HA 4.600 4.600 4.562 0.038 RESID 55 (I): CA 57.299 57.299 58.510 -1.211 RESID 55 (I): CB 41.759 41.759 39.202 2.557 RESID 55 (I): H 8.673 8.673 8.469 0.204 RESID 56 (P): HA 4.360 4.360 4.354 0.006 RESID 56 (P): C 176.748 176.748 177.533 -0.785 RESID 56 (P): CA 63.790 63.790 64.399 -0.609 RESID 56 (P): CB 32.200 32.200 31.970 0.230 RESID 57 (C): N 121.411 121.411 110.211 11.200 RESID 57 (C): HA 4.160 4.160 4.047 0.113 RESID 57 (C): C 174.867 174.867 174.020 0.847 RESID 57 (C): CA 54.490 54.490 59.498 -5.008 RESID 57 (C): CB 43.090 43.090 25.570 17.520 RESID 57 (C): H 8.782 8.782 8.473 0.309 RESID 58 (N): N 120.918 120.918 118.594 2.324 RESID 58 (N): HA 4.620 4.620 4.614 0.006 RESID 58 (N): C 175.129 175.129 175.214 -0.085 RESID 58 (N): CA 53.832 53.832 53.449 0.383 RESID 58 (N): CB 38.634 38.634 38.654 -0.020 RESID 58 (N): H 8.551 8.551 8.068 0.483 RESID 59 (W): N 121.791 121.791 118.966 2.825 RESID 59 (W): HA 4.604 4.604 4.473 0.131 RESID 59 (W): C 176.374 176.374 176.185 0.189 RESID 59 (W): CA 57.605 57.605 57.694 -0.089 RESID 59 (W): CB 29.487 29.487 27.468 2.019 RESID 59 (W): H 8.010 8.010 7.968 0.042 RESID 60 (K): N 122.289 122.289 117.439 4.850 RESID 60 (K): HA 4.070 4.070 4.415 -0.345 RESID 60 (K): C 176.685 176.685 175.697 0.988 RESID 60 (K): CA 56.926 56.926 55.588 1.338 RESID 60 (K): CB 32.877 32.877 33.534 -0.657 RESID 60 (K): H 7.751 7.751 8.198 -0.447 RESID 61 (K): N 121.691 121.691 122.390 -0.699 RESID 61 (K): HA 4.160 4.160 4.684 -0.524 RESID 61 (K): C 176.731 176.731 175.730 1.001 RESID 61 (K): CA 56.804 56.804 55.794 1.010 RESID 61 (K): CB 32.910 32.910 32.641 0.269 RESID 61 (K): H 7.963 7.963 7.691 0.272 RESID 62 (Q): N 120.611 120.611 122.131 -1.520 RESID 62 (Q): HA 4.240 4.240 4.420 -0.180 RESID 62 (Q): C 175.696 175.696 174.092 1.604 RESID 62 (Q): CA 56.416 56.416 55.168 1.248 RESID 62 (Q): CB 29.722 29.722 30.410 -0.688 RESID 62 (Q): H 8.177 8.177 8.808 -0.631 RESID 63 (F): N 119.964 119.964 122.941 -2.977 RESID 63 (F): HA 4.750 4.750 4.961 -0.211 RESID 63 (F): C 175.958 175.958 176.643 -0.685 RESID 63 (F): CA 57.339 57.339 57.730 -0.391 RESID 63 (F): CB 39.813 39.813 40.005 -0.192 RESID 63 (F): H 7.990 7.990 8.855 -0.865 RESID 64 (G): N 110.674 110.674 111.214 -0.540 RESID 64 (G): C 174.297 174.297 172.948 1.349 RESID 64 (G): CA 45.306 45.306 44.967 0.339 RESID 64 (G): H 8.427 8.427 8.235 0.192 RESID 65 (A): N 124.213 124.213 121.294 2.919 RESID 65 (A): HA 4.260 4.260 4.684 -0.424 RESID 65 (A): C 178.028 178.028 178.073 -0.045 RESID 65 (A): CA 53.400 53.400 52.291 1.109 RESID 65 (A): CB 19.372 19.372 19.541 -0.169 RESID 65 (A): H 8.316 8.316 8.261 0.055 RESID 66 (E): N 117.489 117.489 118.775 -1.286 RESID 66 (E): HA 4.240 4.240 4.337 -0.097 RESID 66 (E): C 175.127 175.127 176.476 -1.349 RESID 66 (E): CA 57.205 57.205 56.240 0.965 RESID 66 (E): CB 29.924 29.924 29.795 0.129 RESID 66 (E): H 8.697 8.697 8.695 0.002 RESID 67 (C): N 119.305 119.305 115.423 3.882 RESID 67 (C): HA 4.310 4.310 4.446 -0.136 RESID 67 (C): C 172.436 172.436 173.916 -1.480 RESID 67 (C): CA 53.300 53.300 56.444 -3.144 RESID 67 (C): CB 41.122 41.122 28.512 12.611 RESID 67 (C): H 7.758 7.758 7.452 0.306 RESID 68 (K): N 123.248 123.248 122.066 1.182 RESID 68 (K): HA 4.680 4.680 4.514 0.166 RESID 68 (K): C 174.804 174.804 174.340 0.464 RESID 68 (K): CA 54.009 54.009 55.795 -1.786 RESID 68 (K): CB 33.651 33.651 34.971 -1.320 RESID 68 (K): H 8.174 8.174 8.176 -0.002 RESID 69 (Y): N 122.635 122.635 123.093 -0.458 RESID 69 (Y): HA 4.410 4.410 5.327 -0.917 RESID 69 (Y): C 174.602 174.602 175.403 -0.801 RESID 69 (Y): CA 58.204 58.204 56.402 1.802 RESID 69 (Y): CB 42.100 42.100 40.786 1.314 RESID 69 (Y): H 8.769 8.769 8.541 0.228 RESID 70 (Q): N 120.984 120.984 124.738 -3.754 RESID 70 (Q): HA 4.590 4.590 4.781 -0.191 RESID 70 (Q): C 175.634 175.634 174.933 0.701 RESID 70 (Q): CA 54.108 54.108 54.254 -0.146 RESID 70 (Q): CB 29.900 29.900 31.095 -1.195 RESID 70 (Q): H 8.573 8.573 8.466 0.107 RESID 71 (F): N 127.389 127.389 123.858 3.531 RESID 71 (F): HA 4.970 4.970 5.527 -0.556 RESID 71 (F): C 177.149 177.149 175.352 1.797 RESID 71 (F): CA 58.976 58.976 55.773 3.203 RESID 71 (F): CB 40.837 40.837 39.740 1.097 RESID 71 (F): H 9.255 9.255 8.680 0.575 RESID 72 (Q): N 121.514 121.514 123.233 -1.719 RESID 72 (Q): HA 4.440 4.440 4.713 -0.273 RESID 72 (Q): C 176.721 176.721 174.162 2.559 RESID 72 (Q): CA 54.707 54.707 53.880 0.827 RESID 72 (Q): CB 29.983 29.983 32.224 -2.240 RESID 72 (Q): H 8.273 8.273 9.314 -1.041 RESID 73 (A): N 122.414 122.414 124.607 -2.193 RESID 73 (A): HA 4.220 4.220 4.849 -0.629 RESID 73 (A): C 178.776 178.776 176.669 2.107 RESID 73 (A): CA 52.751 52.751 51.455 1.296 RESID 73 (A): CB 19.559 19.559 19.033 0.526 RESID 73 (A): H 8.293 8.293 8.698 -0.405 RESID 74 (W): N 120.412 120.412 125.379 -4.967 RESID 74 (W): HA 4.260 4.260 4.636 -0.376 RESID 74 (W): C 178.290 178.290 175.500 2.790 RESID 74 (W): CA 58.982 58.982 57.202 1.780 RESID 74 (W): CB 30.633 30.633 29.812 0.821 RESID 74 (W): H 8.136 8.136 8.596 -0.460 RESID 75 (G): N 109.881 109.881 108.094 1.787 RESID 75 (G): C 177.700 177.700 172.445 5.255 RESID 75 (G): CA 44.287 44.287 45.137 -0.850 RESID 75 (G): H 8.763 8.763 7.779 0.984 RESID 76 (E): N 116.900 116.900 124.265 -7.365 RESID 76 (E): HA 4.230 4.230 4.498 -0.268 RESID 76 (E): C 177.770 177.770 176.683 1.087 RESID 76 (E): CA 55.700 55.700 55.293 0.407 RESID 76 (E): CB 30.600 30.600 31.303 -0.703 RESID 76 (E): H 8.400 8.400 8.388 0.012 RESID 77 (C): N 121.846 121.846 123.341 -1.495 RESID 77 (C): HA 4.150 4.150 4.387 -0.237 RESID 77 (C): C 174.117 174.117 174.425 -0.308 RESID 77 (C): CA 56.706 56.706 58.462 -1.756 RESID 77 (C): CB 41.056 41.056 25.360 15.696 RESID 77 (C): H 8.980 8.980 8.872 0.108 RESID 78 (D): N 131.728 131.728 123.298 8.430 RESID 78 (D): HA 3.370 3.370 4.724 -1.354 RESID 78 (D): C 176.890 176.890 177.001 -0.111 RESID 78 (D): CA 53.492 53.492 54.666 -1.174 RESID 78 (D): CB 41.819 41.819 41.438 0.381 RESID 78 (D): H 8.279 8.279 8.541 -0.262 RESID 79 (L): N 127.191 127.191 126.982 0.209 RESID 79 (L): HA 3.990 3.990 4.063 -0.073 RESID 79 (L): C 178.627 178.627 178.123 0.504 RESID 79 (L): CA 57.179 57.179 57.007 0.172 RESID 79 (L): CB 41.642 41.642 41.710 -0.068 RESID 79 (L): H 8.763 8.763 8.492 0.271 RESID 80 (N): N 116.238 116.238 118.858 -2.620 RESID 80 (N): HA 4.590 4.590 4.530 0.060 RESID 80 (N): C 176.905 176.905 176.438 0.467 RESID 80 (N): CA 55.800 55.800 55.398 0.402 RESID 80 (N): CB 39.151 39.151 38.617 0.534 RESID 80 (N): H 8.746 8.746 8.478 0.268 RESID 81 (T): N 108.459 108.459 109.288 -0.829 RESID 81 (T): HA 4.240 4.240 4.429 -0.189 RESID 81 (T): C 174.727 174.727 174.777 -0.050 RESID 81 (T): CA 61.540 61.540 61.621 -0.081 RESID 81 (T): CB 70.900 70.900 70.364 0.536 RESID 81 (T): H 7.666 7.666 7.393 0.273 RESID 82 (A): N 122.870 122.870 123.691 -0.821 RESID 82 (A): HA 3.820 3.820 4.050 -0.230 RESID 82 (A): C 176.506 176.506 175.912 0.594 RESID 82 (A): CA 53.603 53.603 53.395 0.208 RESID 82 (A): CB 17.013 17.013 17.329 -0.317 RESID 82 (A): H 8.687 8.687 8.366 0.321 RESID 83 (L): N 117.374 117.374 115.956 1.418 RESID 83 (L): HA 5.031 5.031 4.601 0.430 RESID 83 (L): C 177.616 177.616 175.400 2.216 RESID 83 (L): CA 54.098 54.098 53.191 0.907 RESID 83 (L): CB 46.622 46.622 45.881 0.741 RESID 83 (L): H 7.353 7.353 7.547 -0.194 RESID 84 (K): N 122.053 122.053 118.473 3.580 RESID 84 (K): HA 4.940 4.940 4.780 0.160 RESID 84 (K): C 175.449 175.449 174.995 0.454 RESID 84 (K): CA 54.287 54.287 55.575 -1.288 RESID 84 (K): CB 36.060 36.060 35.872 0.188 RESID 84 (K): H 9.043 9.043 8.722 0.321 RESID 85 (T): N 114.896 114.896 117.091 -2.195 RESID 85 (T): HA 5.820 5.820 5.241 0.579 RESID 85 (T): C 174.123 174.123 172.972 1.151 RESID 85 (T): CA 61.226 61.226 60.701 0.525 RESID 85 (T): CB 72.857 72.857 71.183 1.674 RESID 85 (T): H 9.011 9.011 8.620 0.391 RESID 86 (R): N 123.804 123.804 126.756 -2.952 RESID 86 (R): C 173.792 173.792 174.473 -0.681 RESID 86 (R): CA 56.720 56.720 54.772 1.948 RESID 86 (R): CB 33.185 33.185 34.302 -1.117 RESID 86 (R): H 9.056 9.056 9.137 -0.081 RESID 87 (T): N 117.796 117.796 121.440 -3.644 RESID 87 (T): HA 5.270 5.270 5.291 -0.021 RESID 87 (T): C 173.939 173.939 173.184 0.755 RESID 87 (T): CA 61.003 61.003 61.249 -0.246 RESID 87 (T): CB 71.091 71.091 71.845 -0.754 RESID 87 (T): H 8.387 8.387 8.092 0.295 RESID 88 (G): N 112.501 112.501 110.734 1.767 RESID 88 (G): C 171.645 171.645 171.712 -0.067 RESID 88 (G): CA 44.657 44.657 43.901 0.756 RESID 88 (G): H 9.074 9.074 9.132 -0.058 RESID 89 (S): N 115.802 115.802 115.349 0.453 RESID 89 (S): HA 5.260 5.260 5.187 0.073 RESID 89 (S): C 174.767 174.767 173.639 1.128 RESID 89 (S): CA 56.512 56.512 55.828 0.684 RESID 89 (S): CB 65.434 65.434 65.978 -0.544 RESID 89 (S): H 8.217 8.217 8.258 -0.041 RESID 90 (L): N 128.595 128.595 127.030 1.565 RESID 90 (L): HA 3.420 3.420 4.941 -1.521 RESID 90 (L): C 176.399 176.399 177.172 -0.773 RESID 90 (L): CA 56.558 56.558 55.422 1.136 RESID 90 (L): CB 43.006 43.006 41.961 1.045 RESID 90 (L): H 8.555 8.555 8.854 -0.299 RESID 91 (K): N 128.646 128.646 127.061 1.585 RESID 91 (K): HA 4.330 4.330 4.457 -0.127 RESID 91 (K): C 176.318 176.318 176.950 -0.632 RESID 91 (K): CA 56.103 56.103 56.541 -0.438 RESID 91 (K): CB 33.565 33.565 33.613 -0.048 RESID 91 (K): H 9.065 9.065 8.343 0.722 RESID 92 (R): N 118.834 118.834 118.921 -0.087 RESID 92 (R): HA 4.220 4.220 4.409 -0.189 RESID 92 (R): C 173.259 173.259 173.756 -0.497 RESID 92 (R): CA 56.259 56.259 56.492 -0.233 RESID 92 (R): CB 32.623 32.623 32.554 0.069 RESID 92 (R): H 7.641 7.641 7.997 -0.356 RESID 93 (A): N 127.574 127.574 126.932 0.642 RESID 93 (A): HA 4.870 4.870 4.535 0.335 RESID 93 (A): C 177.037 177.037 175.934 1.103 RESID 93 (A): CA 50.949 50.949 51.203 -0.254 RESID 93 (A): CB 21.664 21.664 20.939 0.725 RESID 93 (A): H 8.451 8.451 8.278 0.173 RESID 94 (L): N 123.296 123.296 121.593 1.703 RESID 94 (L): HA 4.250 4.250 4.464 -0.214 RESID 94 (L): C 177.256 177.256 178.356 -1.100 RESID 94 (L): CA 55.137 55.137 53.824 1.313 RESID 94 (L): CB 42.697 42.697 43.114 -0.417 RESID 94 (L): H 8.654 8.654 8.377 0.277 RESID 95 (H): N 116.413 116.413 118.754 -2.341 RESID 95 (H): HA 4.430 4.430 4.466 -0.036 RESID 95 (H): C 174.801 174.801 175.000 -0.199 RESID 95 (H): CA 56.400 56.400 57.578 -1.177 RESID 95 (H): CB 28.218 28.218 30.178 -1.960 RESID 95 (H): H 8.642 8.642 8.525 0.117 RESID 96 (N): N 115.824 115.824 117.172 -1.348 RESID 96 (N): HA 4.450 4.450 4.771 -0.321 RESID 96 (N): C 175.026 175.026 173.763 1.263 RESID 96 (N): CA 53.692 53.692 52.846 0.846 RESID 96 (N): CB 38.056 38.056 38.598 -0.542 RESID 96 (N): H 8.461 8.461 8.108 0.353 RESID 97 (A): N 122.558 122.558 120.282 2.276 RESID 97 (A): HA 4.130 4.130 4.421 -0.291 RESID 97 (A): C 177.337 177.337 174.893 2.444 RESID 97 (A): CA 53.430 53.430 52.453 0.977 RESID 97 (A): CB 20.204 20.204 20.378 -0.174 RESID 97 (A): H 7.791 7.791 7.193 0.598 RESID 98 (E): N 120.504 120.504 122.143 -1.639 RESID 98 (E): HA 4.320 4.320 4.508 -0.188 RESID 98 (E): C 176.154 176.154 175.505 0.649 RESID 98 (E): CA 56.630 56.630 55.894 0.736 RESID 98 (E): CB 29.496 29.496 30.380 -0.884 RESID 98 (E): H 8.478 8.478 8.144 0.334 RESID 99 (C): N 122.399 122.399 120.458 1.941 RESID 99 (C): HA 4.820 4.820 4.616 0.204 RESID 99 (C): C 174.711 174.711 174.394 0.317 RESID 99 (C): CA 53.985 53.985 57.760 -3.775 RESID 99 (C): CB 44.177 44.177 30.703 13.474 RESID 99 (C): H 7.978 7.978 8.438 -0.460 RESID 100 (Q): N 123.539 123.539 124.353 -0.814 RESID 100 (Q): HA 4.300 4.300 4.339 -0.039 RESID 100 (Q): C 178.317 178.317 175.915 2.402 RESID 100 (Q): CA 56.157 56.157 55.475 0.682 RESID 100 (Q): CB 29.303 29.303 29.460 -0.157 RESID 100 (Q): H 8.864 8.864 8.675 0.189 RESID 101 (K): N 125.153 125.153 118.519 6.634 RESID 101 (K): HA 4.020 4.020 4.194 -0.174 RESID 101 (K): C 176.669 176.669 176.050 0.619 RESID 101 (K): CA 59.876 59.876 58.023 1.853 RESID 101 (K): CB 32.760 32.760 32.676 0.084 RESID 101 (K): H 9.063 9.063 8.604 0.459 RESID 102 (T): N 111.208 111.208 111.751 -0.543 RESID 102 (T): HA 5.260 5.260 4.913 0.347 RESID 102 (T): C 173.097 173.097 172.179 0.918 RESID 102 (T): CA 59.922 59.922 59.762 0.160 RESID 102 (T): CB 71.788 71.788 70.882 0.906 RESID 102 (T): H 7.706 7.706 7.228 0.478 RESID 103 (V): N 117.395 117.395 119.776 -2.381 RESID 103 (V): HA 4.510 4.510 4.619 -0.109 RESID 103 (V): C 174.132 174.132 173.736 0.396 RESID 103 (V): CA 59.538 59.538 59.199 0.339 RESID 103 (V): CB 35.523 35.523 35.177 0.346 RESID 103 (V): H 8.192 8.192 8.926 -0.734 RESID 104 (T): N 117.862 117.862 119.939 -2.077 RESID 104 (T): HA 5.098 5.098 5.158 -0.060 RESID 104 (T): C 173.646 173.646 174.003 -0.357 RESID 104 (T): CA 61.458 61.458 61.929 -0.471 RESID 104 (T): CB 71.177 71.177 70.571 0.606 RESID 104 (T): H 8.332 8.332 8.315 0.017 RESID 105 (I): N 124.431 124.431 122.545 1.886 RESID 105 (I): HA 4.670 4.670 4.747 -0.077 RESID 105 (I): C 174.296 174.296 173.983 0.313 RESID 105 (I): CA 59.695 59.695 59.711 -0.016 RESID 105 (I): CB 41.116 41.116 41.426 -0.310 RESID 105 (I): H 8.868 8.868 9.067 -0.199 RESID 106 (S): N 118.430 118.430 118.733 -0.303 RESID 106 (S): HA 3.760 3.760 5.162 -1.402 RESID 106 (S): C 173.441 173.441 173.653 -0.212 RESID 106 (S): CA 56.877 56.877 56.214 0.663 RESID 106 (S): CB 67.115 67.115 65.163 1.952 RESID 106 (S): H 8.559 8.559 8.415 0.144 RESID 107 (K): N 121.976 121.976 123.533 -1.557 RESID 107 (K): CA 53.625 53.625 53.030 0.595 RESID 107 (K): CB 35.515 35.515 34.586 0.929 RESID 107 (K): H 9.060 9.060 8.978 0.082 RESID 108 (P): HA 4.940 4.940 4.430 0.510 RESID 108 (P): C 176.741 176.741 175.806 0.935 RESID 108 (P): CA 62.870 62.870 63.289 -0.419 RESID 108 (P): CB 32.590 32.590 31.777 0.812 RESID 109 (C): N 118.313 118.313 122.236 -3.923 RESID 109 (C): HA 4.501 4.501 4.593 -0.092 RESID 109 (C): C 173.369 173.369 174.942 -1.573 RESID 109 (C): CA 55.950 55.950 58.340 -2.390 RESID 109 (C): CB 44.620 44.620 29.244 15.376 RESID 109 (C): H 8.237 8.237 8.463 -0.226 RESID 110 (G): N 108.677 108.677 112.062 -3.385 RESID 110 (G): C 173.455 173.455 173.225 0.230 RESID 110 (G): CA 45.276 45.276 45.606 -0.330 RESID 110 (G): H 8.220 8.220 8.520 -0.300 RESID 111 (K): N 121.361 121.361 120.191 1.170 RESID 111 (K): HA 4.270 4.270 4.556 -0.285 RESID 111 (K): C 176.597 176.597 176.181 0.416 RESID 111 (K): CA 56.420 56.420 55.447 0.973 RESID 111 (K): CB 33.470 33.470 33.811 -0.341 RESID 111 (K): H 8.239 8.239 8.044 0.195 RESID 112 (L): N 123.971 123.971 121.871 2.100 RESID 112 (L): HA 4.410 4.410 4.108 0.302 RESID 112 (L): C 177.404 177.404 175.295 2.109 RESID 112 (L): CA 55.150 55.150 55.232 -0.082 RESID 112 (L): CB 42.349 42.349 42.014 0.335 RESID 112 (L): H 8.340 8.340 8.340 -0.000 RESID 113 (T): N 116.653 116.653 114.873 1.780 RESID 113 (T): HA 4.310 4.310 4.521 -0.211 RESID 113 (T): C 174.082 174.082 174.031 0.051 RESID 113 (T): CA 61.676 61.676 61.290 0.386 RESID 113 (T): CB 69.090 69.090 70.100 -1.010 RESID 113 (T): H 8.150 8.150 7.974 0.176 RESID 114 (K): N 125.770 125.770 125.468 0.302 RESID 114 (K): CA 54.157 54.157 53.914 0.243 RESID 114 (K): CB 32.820 32.820 32.466 0.354 RESID 114 (K): H 8.290 8.290 8.447 -0.157 RESID 115 (P): HA 4.350 4.350 4.541 -0.191 RESID 115 (P): C 176.679 176.679 177.014 -0.335 RESID 115 (P): CA 62.960 62.960 62.512 0.448 RESID 115 (P): CB 31.860 31.860 32.894 -1.034 RESID 116 (K): N 123.818 123.818 121.857 1.961 RESID 116 (K): CA 54.338 54.338 56.872 -2.534 RESID 116 (K): CB 32.913 32.913 32.081 0.832 RESID 116 (K): H 8.441 8.441 8.628 -0.187 RESID 117 (P): HA 4.403 4.403 4.596 -0.193 RESID 117 (P): C 177.038 177.038 176.553 0.485 RESID 117 (P): CA 63.360 63.360 62.588 0.772 RESID 117 (P): CB 32.060 32.060 32.171 -0.111 RESID 118 (Q): N 121.596 121.596 120.698 0.898 RESID 118 (Q): HA 4.270 4.270 4.266 0.004 RESID 118 (Q): C 175.963 175.963 175.487 0.476 RESID 118 (Q): CA 55.916 55.916 56.157 -0.241 RESID 118 (Q): CB 29.743 29.743 28.764 0.979 RESID 118 (Q): H 8.510 8.510 8.659 -0.149 RESID 119 (A): N 126.073 126.073 123.001 3.072 RESID 119 (A): HA 4.270 4.270 4.526 -0.256 RESID 119 (A): C 177.921 177.921 176.529 1.392 RESID 119 (A): CA 52.765 52.765 50.961 1.804 RESID 119 (A): CB 19.501 19.501 20.551 -1.050 RESID 119 (A): H 8.389 8.389 7.380 1.009 RESID 120 (E): N 121.107 121.107 121.538 -0.431 RESID 120 (E): HA 4.260 4.260 4.378 -0.118 RESID 120 (E): C 176.819 176.819 175.930 0.889 RESID 120 (E): CA 56.680 56.680 55.900 0.780 RESID 120 (E): CB 30.482 30.482 28.407 2.075 RESID 120 (E): H 8.441 8.441 8.627 -0.186 RESID 121 (S): N 117.791 117.791 120.211 -2.420 RESID 121 (S): HA 4.410 4.410 4.521 -0.111 RESID 121 (S): C 174.892 174.892 174.319 0.573 RESID 121 (S): CA 58.548 58.548 58.098 0.450 RESID 121 (S): CB 63.668 63.668 63.181 0.487 RESID 121 (S): H 8.379 8.379 8.187 0.192 RESID 122 (K): N 123.955 123.955 126.525 -2.570 RESID 122 (K): CA 56.474 56.474 55.733 0.741 RESID 122 (K): CB 33.335 33.335 33.807 -0.472 RESID 122 (K): H 8.329 8.329 8.312 0.017 RESID 125 (K): HA 4.310 4.310 4.278 0.032 RESID 125 (K): C 176.721 176.721 176.166 0.555 RESID 125 (K): CA 56.580 56.580 56.363 0.217 RESID 125 (K): CB 32.810 32.810 30.980 1.830 RESID 126 (K): N 122.569 122.569 122.527 0.042 RESID 126 (K): HA 4.320 4.320 4.362 -0.042 RESID 126 (K): C 176.512 176.512 176.673 -0.161 RESID 126 (K): CA 56.440 56.440 55.480 0.960 RESID 126 (K): CB 33.057 33.057 33.376 -0.319 RESID 126 (K): H 8.169 8.169 8.014 0.155 RESID 127 (E): N 123.450 123.450 122.228 1.222 RESID 127 (E): HA 4.310 4.310 4.390 -0.080 RESID 127 (E): C 176.800 176.800 176.063 0.737 RESID 127 (E): CA 56.474 56.474 56.550 -0.076 RESID 127 (E): CB 30.620 30.620 28.145 2.475 RESID 127 (E): H 8.459 8.459 8.774 -0.315 RESID 128 (G): N 110.800 110.800 111.054 -0.254 RESID 128 (G): CA 45.300 45.300 45.111 0.189 RESID 128 (G): H 8.440 8.440 8.153 0.287 RESID 129 (K): HA 4.270 4.270 4.521 -0.251 RESID 129 (K): C 176.516 176.516 175.705 0.811 RESID 129 (K): CA 56.480 56.480 55.666 0.814 RESID 129 (K): CB 32.860 32.860 33.096 -0.236 RESID 130 (K): N 124.071 124.071 126.061 -1.990 RESID 130 (K): HA 4.270 4.270 4.389 -0.119 RESID 130 (K): C 176.545 176.545 176.379 0.166 RESID 130 (K): CA 56.495 56.495 55.904 0.591 RESID 130 (K): CB 33.020 33.020 33.437 -0.417 RESID 130 (K): H 8.409 8.409 8.578 -0.169 RESID 131 (Q): N 122.710 122.710 124.652 -1.942 RESID 131 (Q): HA 4.440 4.440 4.242 0.198 RESID 131 (Q): C 175.866 175.866 175.617 0.249 RESID 131 (Q): CA 56.016 56.016 55.657 0.359 RESID 131 (Q): CB 29.663 29.663 29.032 0.631 RESID 131 (Q): H 8.467 8.467 8.642 -0.175 RESID 132 (E): N 123.586 123.586 124.805 -1.219 RESID 132 (E): HA 4.250 4.250 4.171 0.079 RESID 132 (E): C 176.354 176.354 176.055 0.299 RESID 132 (E): CA 56.537 56.537 56.363 0.174 RESID 132 (E): CB 30.614 30.614 29.219 1.395 RESID 132 (E): H 8.490 8.490 8.559 -0.069 RESID 133 (K): N 123.918 123.918 125.887 -1.969 RESID 133 (K): HA 4.280 4.280 4.270 0.010 RESID 133 (K): C 176.232 176.232 176.734 -0.502 RESID 133 (K): CA 56.311 56.311 56.285 0.026 RESID 133 (K): CB 33.137 33.137 32.913 0.224 RESID 133 (K): H 8.373 8.373 8.263 0.110 RESID 134 (M): N 122.994 122.994 121.255 1.739 RESID 134 (M): HA 4.480 4.480 4.479 0.001 RESID 134 (M): C 175.946 175.946 176.882 -0.936 RESID 134 (M): CA 55.563 55.563 54.146 1.417 RESID 134 (M): CB 32.010 32.010 32.918 -0.908 RESID 134 (M): H 8.436 8.436 8.393 0.043 RESID 135 (L): N 124.454 124.454 122.383 2.071 RESID 135 (L): HA 4.380 4.380 4.185 0.195 RESID 135 (L): C 176.158 176.158 177.176 -1.018 RESID 135 (L): CA 55.225 55.225 55.038 0.187 RESID 135 (L): CB 42.654 42.654 41.908 0.746 RESID 135 (L): H 8.285 8.285 8.185 0.100 N HA C CA CB H RESID 6 (P): ----- 0.060 0.278 -0.839 -0.053 ----- RESID 7 (E): 4.212 -0.196 -0.493 0.940 -1.220 0.635 RESID 8 (K): 2.528 0.417 0.756 -1.831 1.239 -0.291 RESID 9 (K): 1.667 -0.049 0.761 0.995 0.639 0.484 RESID 10 (V): -1.105 -0.086 0.243 1.220 -0.637 0.199 RESID 11 (K): 0.865 0.072 0.502 -0.571 0.911 -0.110 RESID 12 (K): 1.756 0.224 -0.304 0.137 1.385 -0.353 RESID 13 (S): -0.492 0.062 0.781 0.061 1.686 -0.303 RESID 14 (D): 3.318 -0.135 -0.663 0.657 -1.667 0.635 RESID 15 (C): -1.581 0.478 1.564 -4.704 17.697 -0.845 RESID 16 (G): 1.317 ----- 0.169 -0.184 ----- 0.748 RESID 17 (E): -0.945 0.045 0.793 0.497 -0.372 -0.139 RESID 18 (W): 1.825 -0.371 -0.301 0.742 1.246 0.101 RESID 19 (Q): 0.215 -0.083 0.917 -0.557 -0.903 0.632 RESID 20 (W): 1.716 0.453 0.921 0.064 1.486 0.186 RESID 21 (S): 2.805 -0.296 -0.529 -0.090 1.202 0.261 RESID 22 (V): -4.905 -0.190 -0.615 0.588 -0.335 -0.191 RESID 23 (C): 0.208 -0.070 -1.604 -2.767 16.983 0.081 RESID 24 (V): 5.553 -0.348 ----- 1.254 -1.775 0.381 RESID 25 (P): ----- -0.224 0.020 -0.491 -0.776 ----- RESID 26 (T): 5.398 -0.437 0.183 2.200 -0.210 0.802 RESID 27 (S): 1.266 -0.075 -0.552 0.411 0.002 1.325 RESID 28 (G): 1.500 ----- -1.680 0.460 ----- -0.181 RESID 29 (D): -3.641 -0.008 0.670 -0.082 2.804 0.712 RESID 30 (C): -3.778 -0.267 -3.500 -3.761 22.014 0.120 RESID 31 (G): -0.310 ----- 0.815 -0.660 ----- 1.125 RESID 32 (L): -2.046 0.082 0.352 1.401 1.876 -0.112 RESID 33 (G): -3.294 ----- 0.752 1.460 ----- 0.168 RESID 34 (T): 1.783 -0.215 -0.301 0.246 0.800 0.158 RESID 35 (R): -0.297 0.090 -0.171 -0.812 -0.052 -0.098 RESID 36 (E): -0.672 -0.296 0.124 0.922 0.758 0.174 RESID 37 (G): 6.498 ----- 0.349 0.903 ----- 0.546 RESID 38 (T): 2.147 0.117 0.119 -0.268 0.498 0.719 RESID 39 (R): -1.306 -0.170 0.936 -0.137 -0.035 -0.686 RESID 40 (T): -4.371 -0.171 0.219 0.671 -0.443 -0.010 RESID 41 (G): 1.568 ----- -0.674 1.405 ----- -0.137 RESID 42 (A): 8.215 -0.007 0.849 0.701 0.536 0.333 RESID 43 (E): 0.490 -0.078 0.714 -0.323 -0.166 0.772 RESID 44 (C): 0.407 ----- 0.196 -4.089 14.742 -0.462 RESID 45 (K): 1.356 -0.169 0.818 1.992 -1.821 0.132 RESID 46 (Q): 2.079 0.653 0.616 -1.067 3.679 -0.045 RESID 47 (T): -2.397 0.222 0.099 -0.104 0.086 -0.273 RESID 48 (M): -3.247 0.450 -0.833 0.890 0.263 -0.942 RESID 49 (K): 0.873 -0.294 -0.887 -0.214 0.197 -0.615 RESID 50 (T): -4.555 -0.131 0.985 -0.113 0.001 0.010 RESID 51 (Q): 0.138 -0.079 0.259 -0.206 0.522 -0.153 RESID 52 (R): 3.580 -0.277 -1.052 0.780 0.357 0.123 RESID 53 (C): -3.447 -0.353 -3.595 -3.956 18.477 -0.412 RESID 54 (K): -0.901 0.274 -0.032 -0.174 2.180 0.080 RESID 55 (I): 2.123 0.038 ----- -1.211 2.557 0.204 RESID 56 (P): ----- 0.006 -0.785 -0.609 0.230 ----- RESID 57 (C): 11.200 0.113 0.847 -5.008 17.520 0.309 RESID 58 (N): 2.324 0.006 -0.085 0.383 -0.020 0.483 RESID 59 (W): 2.825 0.131 0.189 -0.089 2.019 0.042 RESID 60 (K): 4.850 -0.345 0.988 1.338 -0.657 -0.447 RESID 61 (K): -0.699 -0.524 1.001 1.010 0.269 0.272 RESID 62 (Q): -1.520 -0.180 1.604 1.248 -0.688 -0.631 RESID 63 (F): -2.977 -0.211 -0.685 -0.391 -0.192 -0.865 RESID 64 (G): -0.540 ----- 1.349 0.339 ----- 0.192 RESID 65 (A): 2.919 -0.424 -0.045 1.109 -0.169 0.055 RESID 66 (E): -1.286 -0.097 -1.349 0.965 0.129 0.002 RESID 67 (C): 3.882 -0.136 -1.480 -3.144 12.611 0.306 RESID 68 (K): 1.182 0.166 0.464 -1.786 -1.320 -0.002 RESID 69 (Y): -0.458 -0.917 -0.801 1.802 1.314 0.228 RESID 70 (Q): -3.754 -0.191 0.701 -0.146 -1.195 0.107 RESID 71 (F): 3.531 -0.556 1.797 3.203 1.097 0.575 RESID 72 (Q): -1.719 -0.273 2.559 0.827 -2.240 -1.041 RESID 73 (A): -2.193 -0.629 2.107 1.296 0.526 -0.405 RESID 74 (W): -4.967 -0.376 2.790 1.780 0.821 -0.460 RESID 75 (G): 1.787 ----- 5.255 -0.850 ----- 0.984 RESID 76 (E): -7.365 -0.268 1.087 0.407 -0.703 0.012 RESID 77 (C): -1.495 -0.237 -0.308 -1.756 15.696 0.108 RESID 78 (D): 8.430 -1.354 -0.111 -1.174 0.381 -0.262 RESID 79 (L): 0.209 -0.073 0.504 0.172 -0.068 0.271 RESID 80 (N): -2.620 0.060 0.467 0.402 0.534 0.268 RESID 81 (T): -0.829 -0.189 -0.050 -0.081 0.536 0.273 RESID 82 (A): -0.821 -0.230 0.594 0.208 -0.317 0.321 RESID 83 (L): 1.418 0.430 2.216 0.907 0.741 -0.194 RESID 84 (K): 3.580 0.160 0.454 -1.288 0.188 0.321 RESID 85 (T): -2.195 0.579 1.151 0.525 1.674 0.391 RESID 86 (R): -2.952 ----- -0.681 1.948 -1.117 -0.081 RESID 87 (T): -3.644 -0.021 0.755 -0.246 -0.754 0.295 RESID 88 (G): 1.767 ----- -0.067 0.756 ----- -0.058 RESID 89 (S): 0.453 0.073 1.128 0.684 -0.544 -0.041 RESID 90 (L): 1.565 -1.521 -0.773 1.136 1.045 -0.299 RESID 91 (K): 1.585 -0.127 -0.632 -0.438 -0.048 0.722 RESID 92 (R): -0.087 -0.189 -0.497 -0.233 0.069 -0.356 RESID 93 (A): 0.642 0.335 1.103 -0.254 0.725 0.173 RESID 94 (L): 1.703 -0.214 -1.100 1.313 -0.417 0.277 RESID 95 (H): -2.341 -0.036 -0.199 -1.177 -1.960 0.117 RESID 96 (N): -1.348 -0.321 1.263 0.846 -0.542 0.353 RESID 97 (A): 2.276 -0.291 2.444 0.977 -0.174 0.598 RESID 98 (E): -1.639 -0.188 0.649 0.736 -0.884 0.334 RESID 99 (C): 1.941 0.204 0.317 -3.775 13.474 -0.460 RESID 100 (Q): -0.814 -0.039 2.402 0.682 -0.157 0.189 RESID 101 (K): 6.634 -0.174 0.619 1.853 0.084 0.459 RESID 102 (T): -0.543 0.347 0.918 0.160 0.906 0.478 RESID 103 (V): -2.381 -0.109 0.396 0.339 0.346 -0.734 RESID 104 (T): -2.077 -0.060 -0.357 -0.471 0.606 0.017 RESID 105 (I): 1.886 -0.077 0.313 -0.016 -0.310 -0.199 RESID 106 (S): -0.303 -1.402 -0.212 0.663 1.952 0.144 RESID 107 (K): -1.557 ----- ----- 0.595 0.929 0.082 RESID 108 (P): ----- 0.510 0.935 -0.419 0.812 ----- RESID 109 (C): -3.923 -0.092 -1.573 -2.390 15.376 -0.226 RESID 110 (G): -3.385 ----- 0.230 -0.330 ----- -0.300 RESID 111 (K): 1.170 -0.285 0.416 0.973 -0.341 0.195 RESID 112 (L): 2.100 0.302 2.109 -0.082 0.335 -0.000 RESID 113 (T): 1.780 -0.211 0.051 0.386 -1.010 0.176 RESID 114 (K): 0.302 ----- ----- 0.243 0.354 -0.157 RESID 115 (P): ----- -0.191 -0.335 0.448 -1.034 ----- RESID 116 (K): 1.961 ----- ----- -2.534 0.832 -0.187 RESID 117 (P): ----- -0.193 0.485 0.772 -0.111 ----- RESID 118 (Q): 0.898 0.004 0.476 -0.241 0.979 -0.149 RESID 119 (A): 3.072 -0.256 1.392 1.804 -1.050 1.009 RESID 120 (E): -0.431 -0.118 0.889 0.780 2.075 -0.186 RESID 121 (S): -2.420 -0.111 0.573 0.450 0.487 0.192 RESID 122 (K): -2.570 ----- ----- 0.741 -0.472 0.017 RESID 125 (K): ----- 0.032 0.555 0.217 1.830 ----- RESID 126 (K): 0.042 -0.042 -0.161 0.960 -0.319 0.155 RESID 127 (E): 1.222 -0.080 0.737 -0.076 2.475 -0.315 RESID 128 (G): -0.254 ----- ----- 0.189 ----- 0.287 RESID 129 (K): ----- -0.251 0.811 0.814 -0.236 ----- RESID 130 (K): -1.990 -0.119 0.166 0.591 -0.417 -0.169 RESID 131 (Q): -1.942 0.198 0.249 0.359 0.631 -0.175 RESID 132 (E): -1.219 0.079 0.299 0.174 1.395 -0.069 RESID 133 (K): -1.969 0.010 -0.502 0.026 0.224 0.110 RESID 134 (M): 1.739 0.001 -0.936 1.417 -0.908 0.043 RESID 135 (L): 2.071 0.195 -1.018 0.187 0.746 0.100 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 121 Average Difference: -0.279 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 127 Average Difference: 0.108 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 121 Average Difference: -0.290 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 129 Average Difference: -0.046 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 4.958 ppm Count: 118 Average Difference: -1.618 +/- 4.707 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 121 Average Difference: -0.074 +/- 0.416 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 120.000 1.740 RESID 2 (K): CA 56.298 56.298 56.223 0.075 RESID 2 (K): CB 33.384 33.384 33.099 0.285 RESID 2 (K): H 8.229 8.229 8.612 -0.383 RESID 6 (P): HA 4.400 4.400 4.358 0.042 RESID 6 (P): C 176.964 176.964 176.763 0.201 RESID 6 (P): CA 63.200 63.200 63.008 0.192 RESID 6 (P): CB 32.100 32.100 32.157 -0.057 RESID 7 (E): N 122.285 122.285 118.633 3.652 RESID 7 (E): HA 4.260 4.260 4.108 0.152 RESID 7 (E): C 176.226 176.226 175.300 0.926 RESID 7 (E): CA 56.493 56.493 57.185 -0.692 RESID 7 (E): CB 30.610 30.610 30.167 0.443 RESID 7 (E): H 8.551 8.551 8.497 0.054 RESID 8 (K): N 122.572 122.572 122.134 0.438 RESID 8 (K): HA 4.310 4.310 4.387 -0.077 RESID 8 (K): C 176.541 176.541 175.881 0.660 RESID 8 (K): CA 56.440 56.440 55.654 0.786 RESID 8 (K): CB 33.195 33.195 33.432 -0.237 RESID 8 (K): H 8.346 8.346 8.255 0.091 RESID 9 (K): N 123.843 123.843 118.818 5.025 RESID 9 (K): HA 4.330 4.330 4.059 0.271 RESID 9 (K): C 176.390 176.390 174.738 1.652 RESID 9 (K): CA 56.537 56.537 57.143 -0.606 RESID 9 (K): CB 33.160 33.160 32.135 1.026 RESID 9 (K): H 8.505 8.505 8.424 0.081 RESID 10 (V): N 123.043 123.043 120.057 2.986 RESID 10 (V): HA 4.080 4.080 4.311 -0.231 RESID 10 (V): C 175.887 175.887 174.789 1.098 RESID 10 (V): CA 62.159 62.159 61.145 1.014 RESID 10 (V): CB 33.080 33.080 33.485 -0.405 RESID 10 (V): H 8.206 8.206 8.288 -0.082 RESID 11 (K): N 126.952 126.952 125.507 1.445 RESID 11 (K): HA 4.320 4.320 4.669 -0.349 RESID 11 (K): C 176.257 176.257 175.655 0.602 RESID 11 (K): CA 56.085 56.085 55.337 0.748 RESID 11 (K): CB 33.320 33.320 34.345 -1.025 RESID 11 (K): H 8.433 8.433 8.117 0.316 RESID 12 (K): N 125.023 125.023 120.284 4.739 RESID 12 (K): HA 4.260 4.260 4.215 0.045 RESID 12 (K): C 176.306 176.306 176.485 -0.179 RESID 12 (K): CA 56.605 56.605 57.855 -1.250 RESID 12 (K): CB 33.443 33.443 32.556 0.887 RESID 12 (K): H 8.446 8.446 8.426 0.020 RESID 13 (S): N 117.836 117.836 115.131 2.705 RESID 13 (S): HA 4.460 4.460 4.411 0.049 RESID 13 (S): C 174.456 174.456 173.565 0.891 RESID 13 (S): CA 57.950 57.950 57.407 0.543 RESID 13 (S): CB 64.048 64.048 62.276 1.772 RESID 13 (S): H 8.353 8.353 7.812 0.541 RESID 14 (D): N 124.256 124.256 122.328 1.928 RESID 14 (D): HA 4.570 4.570 4.658 -0.088 RESID 14 (D): C 175.559 175.559 176.220 -0.661 RESID 14 (D): CA 54.045 54.045 53.243 0.802 RESID 14 (D): CB 41.037 41.037 42.926 -1.889 RESID 14 (D): H 8.479 8.479 7.837 0.642 RESID 15 (C): N 117.954 117.954 118.308 -0.354 RESID 15 (C): HA 4.650 4.650 4.199 0.451 RESID 15 (C): C 175.354 175.354 173.684 1.670 RESID 15 (C): CA 55.413 55.413 60.015 -4.602 RESID 15 (C): CB 43.497 43.497 27.252 16.245 RESID 15 (C): H 7.901 7.901 8.824 -0.923 RESID 16 (G): N 112.694 112.694 107.776 4.918 RESID 16 (G): C 172.300 172.300 171.284 1.016 RESID 16 (G): CA 44.224 44.224 45.152 -0.928 RESID 16 (G): H 8.447 8.447 7.828 0.619 RESID 17 (E): N 118.500 118.500 122.314 -3.814 RESID 17 (E): HA 4.090 4.090 4.307 -0.217 RESID 17 (E): C 177.571 177.571 176.321 1.250 RESID 17 (E): CA 55.900 55.900 54.228 1.672 RESID 17 (E): CB 30.500 30.500 32.528 -2.028 RESID 17 (E): H 8.250 8.250 8.358 -0.108 RESID 18 (W): N 122.718 122.718 122.479 0.239 RESID 18 (W): HA 4.040 4.040 4.520 -0.480 RESID 18 (W): C 176.310 176.310 176.661 -0.351 RESID 18 (W): CA 58.515 58.515 57.828 0.687 RESID 18 (W): CB 30.365 30.365 29.382 0.983 RESID 18 (W): H 8.319 8.319 8.491 -0.172 RESID 19 (Q): N 123.305 123.305 122.733 0.572 RESID 19 (Q): HA 4.530 4.530 4.730 -0.200 RESID 19 (Q): C 175.571 175.571 175.114 0.457 RESID 19 (Q): CA 54.186 54.186 54.076 0.110 RESID 19 (Q): CB 29.897 29.897 29.882 0.015 RESID 19 (Q): H 9.140 9.140 8.899 0.241 RESID 20 (W): N 125.311 125.311 126.510 -1.199 RESID 20 (W): HA 5.290 5.290 5.044 0.246 RESID 20 (W): C 177.596 177.596 176.910 0.686 RESID 20 (W): CA 56.651 56.651 56.580 0.071 RESID 20 (W): CB 32.720 32.720 30.862 1.858 RESID 20 (W): H 8.783 8.783 8.791 -0.008 RESID 21 (S): N 120.041 120.041 117.164 2.877 RESID 21 (S): HA 4.440 4.440 4.775 -0.335 RESID 21 (S): C 173.795 173.795 173.803 -0.008 RESID 21 (S): CA 57.292 57.292 57.929 -0.637 RESID 21 (S): CB 65.435 65.435 64.412 1.024 RESID 21 (S): H 9.173 9.173 8.619 0.554 RESID 22 (V): N 115.336 115.336 118.254 -2.918 RESID 22 (V): HA 4.130 4.130 4.321 -0.191 RESID 22 (V): C 175.183 175.183 175.744 -0.561 RESID 22 (V): CA 62.008 62.008 60.962 1.046 RESID 22 (V): CB 32.859 32.859 33.284 -0.425 RESID 22 (V): H 8.099 8.099 8.249 -0.150 RESID 23 (C): N 122.154 122.154 123.583 -1.429 RESID 23 (C): HA 4.330 4.330 4.639 -0.309 RESID 23 (C): C 173.335 173.335 175.362 -2.027 RESID 23 (C): CA 56.598 56.598 58.574 -1.976 RESID 23 (C): CB 42.166 42.166 25.652 16.514 RESID 23 (C): H 8.433 8.433 8.447 -0.014 RESID 24 (V): N 133.008 133.008 130.038 2.970 RESID 24 (V): HA 4.260 4.260 4.627 -0.367 RESID 24 (V): CA 59.409 59.409 58.968 0.441 RESID 24 (V): CB 33.572 33.572 34.363 -0.791 RESID 24 (V): H 8.790 8.790 8.776 0.014 RESID 25 (P): HA 4.380 4.380 4.564 -0.184 RESID 25 (P): C 176.853 176.853 176.573 0.280 RESID 25 (P): CA 62.700 62.700 62.859 -0.159 RESID 25 (P): CB 31.600 31.600 31.959 -0.359 RESID 26 (T): N 121.729 121.729 118.190 3.539 RESID 26 (T): HA 3.970 3.970 4.273 -0.303 RESID 26 (T): C 174.891 174.891 175.118 -0.227 RESID 26 (T): CA 65.598 65.598 64.874 0.724 RESID 26 (T): CB 69.136 69.136 69.365 -0.229 RESID 26 (T): H 9.199 9.199 8.865 0.334 RESID 27 (S): N 115.495 115.495 114.391 1.104 RESID 27 (S): HA 4.590 4.590 4.716 -0.126 RESID 27 (S): C 173.700 173.700 173.848 -0.148 RESID 27 (S): CA 57.326 57.326 56.788 0.538 RESID 27 (S): CB 64.749 64.749 65.014 -0.265 RESID 27 (S): H 8.676 8.676 7.531 1.145 RESID 28 (G): N 111.492 111.492 111.229 0.263 RESID 28 (G): C 173.803 173.803 175.034 -1.231 RESID 28 (G): CA 45.965 45.965 46.121 -0.156 RESID 28 (G): H 8.482 8.482 8.846 -0.364 RESID 29 (D): N 118.893 118.893 123.793 -4.900 RESID 29 (D): HA 4.750 4.750 4.303 0.447 RESID 29 (D): C 175.806 175.806 174.904 0.902 RESID 29 (D): CA 53.476 53.476 56.655 -3.179 RESID 29 (D): CB 42.140 42.140 40.296 1.844 RESID 29 (D): H 8.412 8.412 8.722 -0.310 RESID 30 (C): N 113.937 113.937 121.663 -7.726 RESID 30 (C): HA 3.840 3.840 4.822 -0.982 RESID 30 (C): C 170.767 170.767 173.579 -2.812 RESID 30 (C): CA 56.060 56.060 58.471 -2.411 RESID 30 (C): CB 47.900 47.900 26.056 21.844 RESID 30 (C): H 7.983 7.983 7.846 0.137 RESID 31 (G): N 110.972 110.972 114.326 -3.354 RESID 31 (G): C 173.804 173.804 172.972 0.832 RESID 31 (G): CA 44.043 44.043 44.534 -0.491 RESID 31 (G): H 9.376 9.376 7.420 1.956 RESID 32 (L): N 123.077 123.077 121.144 1.933 RESID 32 (L): HA 4.440 4.440 4.145 0.295 RESID 32 (L): C 177.802 177.802 176.408 1.394 RESID 32 (L): CA 55.904 55.904 56.548 -0.644 RESID 32 (L): CB 42.825 42.825 43.263 -0.438 RESID 32 (L): H 8.493 8.493 8.362 0.131 RESID 33 (G): N 110.436 110.436 108.234 2.202 RESID 33 (G): C 174.279 174.279 173.191 1.088 RESID 33 (G): CA 45.930 45.930 44.505 1.425 RESID 33 (G): H 8.658 8.658 8.413 0.245 RESID 34 (T): N 113.118 113.118 115.481 -2.363 RESID 34 (T): HA 5.166 5.166 5.191 -0.025 RESID 34 (T): C 173.246 173.246 172.619 0.627 RESID 34 (T): CA 60.776 60.776 61.492 -0.716 RESID 34 (T): CB 72.892 72.892 72.634 0.258 RESID 34 (T): H 8.040 8.040 8.643 -0.603 RESID 35 (R): N 120.371 120.371 122.015 -1.644 RESID 35 (R): HA 4.980 4.980 4.789 0.191 RESID 35 (R): C 173.802 173.802 173.634 0.168 RESID 35 (R): CA 54.100 54.100 54.916 -0.816 RESID 35 (R): CB 33.790 33.790 34.225 -0.435 RESID 35 (R): H 9.104 9.104 9.223 -0.119 RESID 36 (E): N 122.259 122.259 124.772 -2.513 RESID 36 (E): HA 5.160 5.160 5.043 0.117 RESID 36 (E): C 175.960 175.960 175.265 0.695 RESID 36 (E): CA 55.209 55.209 55.370 -0.161 RESID 36 (E): CB 32.652 32.652 33.946 -1.294 RESID 36 (E): H 8.750 8.750 8.849 -0.099 RESID 37 (G): N 116.895 116.895 111.091 5.804 RESID 37 (G): C 173.097 173.097 172.379 0.718 RESID 37 (G): CA 44.195 44.195 44.230 -0.035 RESID 37 (G): H 9.479 9.479 8.936 0.543 RESID 38 (T): N 114.848 114.848 113.518 1.330 RESID 38 (T): HA 5.540 5.540 4.994 0.546 RESID 38 (T): C 173.004 173.004 172.879 0.125 RESID 38 (T): CA 59.751 59.751 60.082 -0.331 RESID 38 (T): CB 72.666 72.666 72.296 0.370 RESID 38 (T): H 8.485 8.485 8.335 0.150 RESID 39 (R): N 119.072 119.072 122.829 -3.757 RESID 39 (R): HA 4.640 4.640 4.416 0.224 RESID 39 (R): C 174.649 174.649 174.371 0.278 RESID 39 (R): CA 54.587 54.587 54.214 0.373 RESID 39 (R): CB 33.285 33.285 33.088 0.197 RESID 39 (R): H 8.231 8.231 7.941 0.290 RESID 40 (T): N 111.009 111.009 117.520 -6.511 RESID 40 (T): HA 4.440 4.440 4.519 -0.079 RESID 40 (T): C 173.890 173.890 172.519 1.371 RESID 40 (T): CA 60.431 60.431 60.904 -0.473 RESID 40 (T): CB 71.163 71.163 72.635 -1.472 RESID 40 (T): H 8.097 8.097 7.811 0.286 RESID 41 (G): N 110.094 110.094 108.698 1.396 RESID 41 (G): C 174.489 174.489 173.399 1.090 RESID 41 (G): CA 45.487 45.487 43.548 1.939 RESID 41 (G): H 8.146 8.146 8.222 -0.076 RESID 42 (A): N 130.030 130.030 120.716 9.314 RESID 42 (A): HA 4.150 4.150 4.189 -0.039 RESID 42 (A): C 179.063 179.063 178.515 0.548 RESID 42 (A): CA 54.737 54.737 54.130 0.607 RESID 42 (A): CB 19.258 19.258 18.643 0.615 RESID 42 (A): H 8.844 8.844 8.385 0.459 RESID 43 (E): N 116.721 116.721 117.364 -0.643 RESID 43 (E): HA 4.350 4.350 4.300 0.050 RESID 43 (E): C 175.825 175.825 176.069 -0.244 RESID 43 (E): CA 54.964 54.964 56.278 -1.314 RESID 43 (E): CB 29.372 29.372 29.351 0.021 RESID 43 (E): H 9.070 9.070 8.436 0.634 RESID 44 (C): N 120.031 120.031 114.798 5.233 RESID 44 (C): C 174.887 174.887 174.072 0.815 RESID 44 (C): CA 55.287 55.287 58.940 -3.653 RESID 44 (C): CB 41.215 41.215 24.948 16.267 RESID 44 (C): H 7.427 7.427 8.133 -0.706 RESID 45 (K): N 127.192 127.192 120.156 7.036 RESID 45 (K): HA 4.220 4.220 4.416 -0.196 RESID 45 (K): C 176.464 176.464 177.438 -0.974 RESID 45 (K): CA 57.793 57.793 55.799 1.994 RESID 45 (K): CB 32.251 32.251 32.788 -0.537 RESID 45 (K): H 8.655 8.655 7.770 0.885 RESID 46 (Q): N 119.454 119.454 120.784 -1.330 RESID 46 (Q): HA 4.690 4.690 4.005 0.685 RESID 46 (Q): C 175.524 175.524 175.793 -0.269 RESID 46 (Q): CA 55.759 55.759 57.649 -1.890 RESID 46 (Q): CB 29.672 29.672 27.731 1.941 RESID 46 (Q): H 7.831 7.831 8.705 -0.874 RESID 47 (T): N 116.122 116.122 108.431 7.691 RESID 47 (T): HA 4.701 4.701 3.937 0.764 RESID 47 (T): C 173.458 173.458 173.070 0.388 RESID 47 (T): CA 61.693 61.693 63.794 -2.101 RESID 47 (T): CB 69.773 69.773 67.943 1.830 RESID 47 (T): H 8.633 8.633 8.386 0.247 RESID 48 (M): N 121.378 121.378 118.137 3.241 RESID 48 (M): HA 5.610 5.610 4.816 0.794 RESID 48 (M): C 174.850 174.850 175.469 -0.619 RESID 48 (M): CA 55.321 55.321 54.291 1.030 RESID 48 (M): CB 36.529 36.529 35.728 0.801 RESID 48 (M): H 7.838 7.838 7.501 0.337 RESID 49 (K): N 123.748 123.748 123.607 0.141 RESID 49 (K): HA 4.560 4.560 4.824 -0.264 RESID 49 (K): C 173.773 173.773 174.856 -1.083 RESID 49 (K): CA 55.899 55.899 55.190 0.709 RESID 49 (K): CB 36.032 36.032 36.593 -0.561 RESID 49 (K): H 8.539 8.539 9.043 -0.504 RESID 50 (T): N 117.276 117.276 119.752 -2.476 RESID 50 (T): HA 5.330 5.330 5.101 0.229 RESID 50 (T): C 174.047 174.047 173.981 0.066 RESID 50 (T): CA 61.169 61.169 61.417 -0.248 RESID 50 (T): CB 71.019 71.019 70.523 0.495 RESID 50 (T): H 8.416 8.416 8.547 -0.131 RESID 51 (Q): N 123.996 123.996 124.410 -0.414 RESID 51 (Q): HA 4.680 4.680 4.709 -0.029 RESID 51 (Q): C 174.453 174.453 174.319 0.134 RESID 51 (Q): CA 54.079 54.079 54.777 -0.698 RESID 51 (Q): CB 34.352 34.352 33.224 1.128 RESID 51 (Q): H 9.034 9.034 9.227 -0.193 RESID 52 (R): N 124.759 124.759 123.017 1.742 RESID 52 (R): HA 4.600 4.600 4.739 -0.139 RESID 52 (R): C 174.978 174.978 175.857 -0.879 RESID 52 (R): CA 56.600 56.600 56.193 0.407 RESID 52 (R): CB 30.812 30.812 31.448 -0.636 RESID 52 (R): H 8.520 8.520 8.562 -0.042 RESID 53 (C): N 120.158 120.158 123.455 -3.297 RESID 53 (C): HA 4.130 4.130 4.843 -0.713 RESID 53 (C): C 170.755 170.755 173.647 -2.892 RESID 53 (C): CA 54.574 54.574 57.590 -3.016 RESID 53 (C): CB 47.178 47.178 30.758 16.420 RESID 53 (C): H 8.167 8.167 8.784 -0.617 RESID 54 (K): N 120.283 120.283 121.586 -1.303 RESID 54 (K): HA 4.840 4.840 4.570 0.270 RESID 54 (K): C 175.166 175.166 175.064 0.102 RESID 54 (K): CA 55.611 55.611 55.394 0.217 RESID 54 (K): CB 36.066 36.066 33.271 2.795 RESID 54 (K): H 8.489 8.489 8.566 -0.077 RESID 55 (I): N 126.794 126.794 126.547 0.247 RESID 55 (I): HA 4.600 4.600 4.548 0.052 RESID 55 (I): CA 57.299 57.299 57.955 -0.656 RESID 55 (I): CB 41.759 41.759 39.733 2.026 RESID 55 (I): H 8.673 8.673 8.530 0.143 RESID 56 (P): HA 4.360 4.360 4.520 -0.160 RESID 56 (P): C 176.748 176.748 176.243 0.505 RESID 56 (P): CA 63.790 63.790 62.188 1.602 RESID 56 (P): CB 32.200 32.200 29.133 3.067 RESID 57 (C): N 121.411 121.411 117.044 4.367 RESID 57 (C): HA 4.160 4.160 4.926 -0.766 RESID 57 (C): C 174.867 174.867 174.037 0.830 RESID 57 (C): CA 54.490 54.490 56.221 -1.731 RESID 57 (C): CB 43.090 43.090 30.253 12.837 RESID 57 (C): H 8.782 8.782 8.154 0.628 RESID 58 (N): N 120.918 120.918 119.001 1.917 RESID 58 (N): HA 4.620 4.620 4.692 -0.072 RESID 58 (N): C 175.129 175.129 174.448 0.681 RESID 58 (N): CA 53.832 53.832 53.666 0.166 RESID 58 (N): CB 38.634 38.634 39.367 -0.733 RESID 58 (N): H 8.551 8.551 8.468 0.083 RESID 59 (W): N 121.791 121.791 118.446 3.345 RESID 59 (W): HA 4.604 4.604 4.406 0.198 RESID 59 (W): C 176.374 176.374 175.416 0.958 RESID 59 (W): CA 57.605 57.605 57.780 -0.175 RESID 59 (W): CB 29.487 29.487 27.800 1.687 RESID 59 (W): H 8.010 8.010 7.953 0.057 RESID 60 (K): N 122.289 122.289 121.210 1.079 RESID 60 (K): HA 4.070 4.070 4.648 -0.578 RESID 60 (K): C 176.685 176.685 175.548 1.137 RESID 60 (K): CA 56.926 56.926 55.006 1.920 RESID 60 (K): CB 32.877 32.877 34.172 -1.296 RESID 60 (K): H 7.751 7.751 8.240 -0.489 RESID 61 (K): N 121.691 121.691 122.084 -0.393 RESID 61 (K): HA 4.160 4.160 4.546 -0.386 RESID 61 (K): C 176.731 176.731 176.018 0.713 RESID 61 (K): CA 56.804 56.804 55.868 0.936 RESID 61 (K): CB 32.910 32.910 33.455 -0.545 RESID 61 (K): H 7.963 7.963 8.572 -0.609 RESID 62 (Q): N 120.611 120.611 119.224 1.387 RESID 62 (Q): HA 4.240 4.240 4.467 -0.227 RESID 62 (Q): C 175.696 175.696 174.487 1.209 RESID 62 (Q): CA 56.416 56.416 54.888 1.528 RESID 62 (Q): CB 29.722 29.722 29.959 -0.237 RESID 62 (Q): H 8.177 8.177 8.877 -0.700 RESID 63 (F): N 119.964 119.964 118.339 1.625 RESID 63 (F): HA 4.750 4.750 4.700 0.050 RESID 63 (F): C 175.958 175.958 176.116 -0.158 RESID 63 (F): CA 57.339 57.339 57.130 0.209 RESID 63 (F): CB 39.813 39.813 40.522 -0.709 RESID 63 (F): H 7.990 7.990 7.862 0.128 RESID 64 (G): N 110.674 110.674 110.356 0.318 RESID 64 (G): C 174.297 174.297 173.323 0.974 RESID 64 (G): CA 45.306 45.306 45.664 -0.358 RESID 64 (G): H 8.427 8.427 8.624 -0.197 RESID 65 (A): N 124.213 124.213 122.306 1.907 RESID 65 (A): HA 4.260 4.260 4.502 -0.242 RESID 65 (A): C 178.028 178.028 177.798 0.230 RESID 65 (A): CA 53.400 53.400 52.659 0.741 RESID 65 (A): CB 19.372 19.372 19.402 -0.030 RESID 65 (A): H 8.316 8.316 7.590 0.726 RESID 66 (E): N 117.489 117.489 118.318 -0.829 RESID 66 (E): HA 4.240 4.240 4.486 -0.246 RESID 66 (E): C 175.127 175.127 176.370 -1.243 RESID 66 (E): CA 57.205 57.205 56.058 1.147 RESID 66 (E): CB 29.924 29.924 29.558 0.366 RESID 66 (E): H 8.697 8.697 8.608 0.089 RESID 67 (C): N 119.305 119.305 118.047 1.258 RESID 67 (C): HA 4.310 4.310 4.432 -0.122 RESID 67 (C): C 172.436 172.436 175.288 -2.852 RESID 67 (C): CA 53.300 53.300 59.048 -5.748 RESID 67 (C): CB 41.122 41.122 27.037 14.085 RESID 67 (C): H 7.758 7.758 7.916 -0.158 RESID 68 (K): N 123.248 123.248 125.148 -1.900 RESID 68 (K): HA 4.680 4.680 4.819 -0.139 RESID 68 (K): C 174.804 174.804 175.004 -0.200 RESID 68 (K): CA 54.009 54.009 55.665 -1.656 RESID 68 (K): CB 33.651 33.651 34.318 -0.667 RESID 68 (K): H 8.174 8.174 8.730 -0.556 RESID 69 (Y): N 122.635 122.635 122.321 0.314 RESID 69 (Y): HA 4.410 4.410 5.247 -0.837 RESID 69 (Y): C 174.602 174.602 175.505 -0.903 RESID 69 (Y): CA 58.204 58.204 57.323 0.881 RESID 69 (Y): CB 42.100 42.100 42.484 -0.384 RESID 69 (Y): H 8.769 8.769 8.871 -0.102 RESID 70 (Q): N 120.984 120.984 124.832 -3.848 RESID 70 (Q): HA 4.590 4.590 4.706 -0.116 RESID 70 (Q): C 175.634 175.634 174.801 0.833 RESID 70 (Q): CA 54.108 54.108 54.554 -0.446 RESID 70 (Q): CB 29.900 29.900 31.774 -1.874 RESID 70 (Q): H 8.573 8.573 8.684 -0.111 RESID 71 (F): N 127.389 127.389 121.634 5.755 RESID 71 (F): HA 4.970 4.970 5.511 -0.541 RESID 71 (F): C 177.149 177.149 175.079 2.070 RESID 71 (F): CA 58.976 58.976 55.369 3.607 RESID 71 (F): CB 40.837 40.837 41.015 -0.178 RESID 71 (F): H 9.255 9.255 7.895 1.360 RESID 72 (Q): N 121.514 121.514 121.394 0.120 RESID 72 (Q): HA 4.440 4.440 4.464 -0.024 RESID 72 (Q): C 176.721 176.721 174.402 2.319 RESID 72 (Q): CA 54.707 54.707 55.830 -1.123 RESID 72 (Q): CB 29.983 29.983 30.337 -0.354 RESID 72 (Q): H 8.273 8.273 9.124 -0.851 RESID 73 (A): N 122.414 122.414 127.102 -4.688 RESID 73 (A): HA 4.220 4.220 4.562 -0.342 RESID 73 (A): C 178.776 178.776 176.821 1.955 RESID 73 (A): CA 52.751 52.751 52.153 0.598 RESID 73 (A): CB 19.559 19.559 19.642 -0.083 RESID 73 (A): H 8.293 8.293 8.652 -0.359 RESID 74 (W): N 120.412 120.412 122.627 -2.215 RESID 74 (W): HA 4.260 4.260 4.810 -0.550 RESID 74 (W): C 178.290 178.290 176.940 1.350 RESID 74 (W): CA 58.982 58.982 56.576 2.406 RESID 74 (W): CB 30.633 30.633 29.526 1.107 RESID 74 (W): H 8.136 8.136 9.025 -0.889 RESID 75 (G): N 109.881 109.881 110.149 -0.268 RESID 75 (G): C 177.700 177.700 172.747 4.953 RESID 75 (G): CA 44.287 44.287 44.727 -0.441 RESID 75 (G): H 8.763 8.763 7.980 0.783 RESID 76 (E): N 116.900 116.900 121.072 -4.172 RESID 76 (E): HA 4.230 4.230 4.264 -0.034 RESID 76 (E): C 177.770 177.770 175.329 2.441 RESID 76 (E): CA 55.700 55.700 54.386 1.314 RESID 76 (E): CB 30.600 30.600 30.635 -0.035 RESID 76 (E): H 8.400 8.400 7.528 0.872 RESID 77 (C): N 121.846 121.846 118.707 3.139 RESID 77 (C): HA 4.150 4.150 4.245 -0.095 RESID 77 (C): C 174.117 174.117 174.561 -0.444 RESID 77 (C): CA 56.706 56.706 57.426 -0.720 RESID 77 (C): CB 41.056 41.056 28.473 12.583 RESID 77 (C): H 8.980 8.980 8.167 0.813 RESID 78 (D): N 131.728 131.728 121.581 10.147 RESID 78 (D): HA 3.370 3.370 5.042 -1.672 RESID 78 (D): C 176.890 176.890 176.807 0.083 RESID 78 (D): CA 53.492 53.492 54.001 -0.509 RESID 78 (D): CB 41.819 41.819 41.961 -0.141 RESID 78 (D): H 8.279 8.279 8.426 -0.147 RESID 79 (L): N 127.191 127.191 126.481 0.710 RESID 79 (L): HA 3.990 3.990 4.211 -0.221 RESID 79 (L): C 178.627 178.627 177.997 0.630 RESID 79 (L): CA 57.179 57.179 57.343 -0.164 RESID 79 (L): CB 41.642 41.642 41.814 -0.172 RESID 79 (L): H 8.763 8.763 8.670 0.093 RESID 80 (N): N 116.238 116.238 117.533 -1.295 RESID 80 (N): HA 4.590 4.590 4.566 0.024 RESID 80 (N): C 176.905 176.905 176.554 0.351 RESID 80 (N): CA 55.800 55.800 55.298 0.502 RESID 80 (N): CB 39.151 39.151 38.506 0.645 RESID 80 (N): H 8.746 8.746 8.256 0.490 RESID 81 (T): N 108.459 108.459 110.746 -2.287 RESID 81 (T): HA 4.240 4.240 4.400 -0.160 RESID 81 (T): C 174.727 174.727 174.476 0.251 RESID 81 (T): CA 61.540 61.540 61.470 0.070 RESID 81 (T): CB 70.900 70.900 69.691 1.209 RESID 81 (T): H 7.666 7.666 8.243 -0.577 RESID 82 (A): N 122.870 122.870 121.741 1.129 RESID 82 (A): HA 3.820 3.820 4.035 -0.215 RESID 82 (A): C 176.506 176.506 175.577 0.929 RESID 82 (A): CA 53.603 53.603 53.561 0.042 RESID 82 (A): CB 17.013 17.013 17.424 -0.411 RESID 82 (A): H 8.687 8.687 7.859 0.828 RESID 83 (L): N 117.374 117.374 115.202 2.172 RESID 83 (L): HA 5.031 5.031 4.946 0.085 RESID 83 (L): C 177.616 177.616 175.070 2.546 RESID 83 (L): CA 54.098 54.098 53.178 0.920 RESID 83 (L): CB 46.622 46.622 46.518 0.104 RESID 83 (L): H 7.353 7.353 7.759 -0.406 RESID 84 (K): N 122.053 122.053 120.315 1.738 RESID 84 (K): HA 4.940 4.940 4.691 0.249 RESID 84 (K): C 175.449 175.449 174.745 0.704 RESID 84 (K): CA 54.287 54.287 55.192 -0.905 RESID 84 (K): CB 36.060 36.060 35.775 0.285 RESID 84 (K): H 9.043 9.043 8.947 0.096 RESID 85 (T): N 114.896 114.896 121.009 -6.113 RESID 85 (T): HA 5.820 5.820 5.288 0.532 RESID 85 (T): C 174.123 174.123 173.619 0.504 RESID 85 (T): CA 61.226 61.226 61.313 -0.087 RESID 85 (T): CB 72.857 72.857 71.504 1.353 RESID 85 (T): H 9.011 9.011 8.618 0.393 RESID 86 (R): N 123.804 123.804 124.518 -0.714 RESID 86 (R): C 173.792 173.792 174.857 -1.065 RESID 86 (R): CA 56.720 56.720 55.272 1.448 RESID 86 (R): CB 33.185 33.185 34.424 -1.239 RESID 86 (R): H 9.056 9.056 9.000 0.056 RESID 87 (T): N 117.796 117.796 118.521 -0.725 RESID 87 (T): HA 5.270 5.270 5.082 0.188 RESID 87 (T): C 173.939 173.939 173.793 0.146 RESID 87 (T): CA 61.003 61.003 61.543 -0.540 RESID 87 (T): CB 71.091 71.091 71.052 0.039 RESID 87 (T): H 8.387 8.387 8.646 -0.259 RESID 88 (G): N 112.501 112.501 110.400 2.101 RESID 88 (G): C 171.645 171.645 171.868 -0.223 RESID 88 (G): CA 44.657 44.657 44.869 -0.212 RESID 88 (G): H 9.074 9.074 9.154 -0.080 RESID 89 (S): N 115.802 115.802 115.731 0.071 RESID 89 (S): HA 5.260 5.260 5.173 0.087 RESID 89 (S): C 174.767 174.767 172.474 2.293 RESID 89 (S): CA 56.512 56.512 56.292 0.220 RESID 89 (S): CB 65.434 65.434 66.945 -1.511 RESID 89 (S): H 8.217 8.217 7.963 0.254 RESID 90 (L): N 128.595 128.595 124.775 3.820 RESID 90 (L): HA 3.420 3.420 4.272 -0.852 RESID 90 (L): C 176.399 176.399 177.109 -0.710 RESID 90 (L): CA 56.558 56.558 53.873 2.685 RESID 90 (L): CB 43.006 43.006 42.358 0.649 RESID 90 (L): H 8.555 8.555 8.468 0.087 RESID 91 (K): N 128.646 128.646 125.281 3.365 RESID 91 (K): HA 4.330 4.330 4.297 0.033 RESID 91 (K): C 176.318 176.318 176.424 -0.106 RESID 91 (K): CA 56.103 56.103 56.287 -0.184 RESID 91 (K): CB 33.565 33.565 33.751 -0.186 RESID 91 (K): H 9.065 9.065 8.698 0.367 RESID 92 (R): N 118.834 118.834 119.526 -0.692 RESID 92 (R): HA 4.220 4.220 4.376 -0.156 RESID 92 (R): C 173.259 173.259 173.647 -0.388 RESID 92 (R): CA 56.259 56.259 56.044 0.215 RESID 92 (R): CB 32.623 32.623 32.998 -0.375 RESID 92 (R): H 7.641 7.641 7.650 -0.009 RESID 93 (A): N 127.574 127.574 126.730 0.844 RESID 93 (A): HA 4.870 4.870 4.599 0.271 RESID 93 (A): C 177.037 177.037 175.773 1.264 RESID 93 (A): CA 50.949 50.949 51.554 -0.605 RESID 93 (A): CB 21.664 21.664 20.587 1.077 RESID 93 (A): H 8.451 8.451 8.394 0.057 RESID 94 (L): N 123.296 123.296 122.019 1.277 RESID 94 (L): HA 4.250 4.250 4.430 -0.180 RESID 94 (L): C 177.256 177.256 178.671 -1.415 RESID 94 (L): CA 55.137 55.137 53.585 1.552 RESID 94 (L): CB 42.697 42.697 42.921 -0.224 RESID 94 (L): H 8.654 8.654 8.292 0.362 RESID 95 (H): N 116.413 116.413 118.706 -2.293 RESID 95 (H): HA 4.430 4.430 4.450 -0.020 RESID 95 (H): C 174.801 174.801 176.980 -2.179 RESID 95 (H): CA 56.400 56.400 58.149 -1.749 RESID 95 (H): CB 28.218 28.218 30.079 -1.861 RESID 95 (H): H 8.642 8.642 8.337 0.305 RESID 96 (N): N 115.824 115.824 119.482 -3.658 RESID 96 (N): HA 4.450 4.450 4.752 -0.302 RESID 96 (N): C 175.026 175.026 173.668 1.358 RESID 96 (N): CA 53.692 53.692 52.694 0.999 RESID 96 (N): CB 38.056 38.056 37.518 0.538 RESID 96 (N): H 8.461 8.461 8.491 -0.030 RESID 97 (A): N 122.558 122.558 121.520 1.038 RESID 97 (A): HA 4.130 4.130 4.416 -0.286 RESID 97 (A): C 177.337 177.337 175.445 1.892 RESID 97 (A): CA 53.430 53.430 51.747 1.683 RESID 97 (A): CB 20.204 20.204 21.316 -1.111 RESID 97 (A): H 7.791 7.791 7.306 0.485 RESID 98 (E): N 120.504 120.504 122.509 -2.005 RESID 98 (E): HA 4.320 4.320 4.649 -0.329 RESID 98 (E): C 176.154 176.154 175.587 0.567 RESID 98 (E): CA 56.630 56.630 55.405 1.225 RESID 98 (E): CB 29.496 29.496 30.530 -1.034 RESID 98 (E): H 8.478 8.478 8.640 -0.162 RESID 99 (C): N 122.399 122.399 121.835 0.564 RESID 99 (C): HA 4.820 4.820 4.835 -0.015 RESID 99 (C): C 174.711 174.711 174.454 0.257 RESID 99 (C): CA 53.985 53.985 57.386 -3.401 RESID 99 (C): CB 44.177 44.177 30.282 13.895 RESID 99 (C): H 7.978 7.978 8.823 -0.845 RESID 100 (Q): N 123.539 123.539 124.264 -0.725 RESID 100 (Q): HA 4.300 4.300 4.311 -0.011 RESID 100 (Q): C 178.317 178.317 174.860 3.457 RESID 100 (Q): CA 56.157 56.157 55.882 0.275 RESID 100 (Q): CB 29.303 29.303 29.382 -0.079 RESID 100 (Q): H 8.864 8.864 8.603 0.261 RESID 101 (K): N 125.153 125.153 120.617 4.536 RESID 101 (K): HA 4.020 4.020 4.317 -0.297 RESID 101 (K): C 176.669 176.669 176.140 0.529 RESID 101 (K): CA 59.876 59.876 57.962 1.914 RESID 101 (K): CB 32.760 32.760 33.441 -0.681 RESID 101 (K): H 9.063 9.063 8.727 0.336 RESID 102 (T): N 111.208 111.208 112.076 -0.868 RESID 102 (T): HA 5.260 5.260 5.308 -0.048 RESID 102 (T): C 173.097 173.097 173.333 -0.236 RESID 102 (T): CA 59.922 59.922 60.938 -1.016 RESID 102 (T): CB 71.788 71.788 70.734 1.054 RESID 102 (T): H 7.706 7.706 7.600 0.106 RESID 103 (V): N 117.395 117.395 120.315 -2.920 RESID 103 (V): HA 4.510 4.510 4.663 -0.153 RESID 103 (V): C 174.132 174.132 173.751 0.381 RESID 103 (V): CA 59.538 59.538 60.162 -0.624 RESID 103 (V): CB 35.523 35.523 35.199 0.324 RESID 103 (V): H 8.192 8.192 9.246 -1.054 RESID 104 (T): N 117.862 117.862 117.867 -0.005 RESID 104 (T): HA 5.098 5.098 4.772 0.326 RESID 104 (T): C 173.646 173.646 174.231 -0.585 RESID 104 (T): CA 61.458 61.458 60.548 0.910 RESID 104 (T): CB 71.177 71.177 69.736 1.441 RESID 104 (T): H 8.332 8.332 8.299 0.033 RESID 105 (I): N 124.431 124.431 126.799 -2.368 RESID 105 (I): HA 4.670 4.670 4.518 0.152 RESID 105 (I): C 174.296 174.296 173.852 0.444 RESID 105 (I): CA 59.695 59.695 60.678 -0.983 RESID 105 (I): CB 41.116 41.116 41.671 -0.555 RESID 105 (I): H 8.868 8.868 8.398 0.470 RESID 106 (S): N 118.430 118.430 121.193 -2.763 RESID 106 (S): HA 3.760 3.760 5.025 -1.265 RESID 106 (S): C 173.441 173.441 173.191 0.250 RESID 106 (S): CA 56.877 56.877 56.850 0.027 RESID 106 (S): CB 67.115 67.115 64.918 2.197 RESID 106 (S): H 8.559 8.559 8.702 -0.143 RESID 107 (K): N 121.976 121.976 126.036 -4.060 RESID 107 (K): CA 53.625 53.625 52.737 0.888 RESID 107 (K): CB 35.515 35.515 35.457 0.058 RESID 107 (K): H 9.060 9.060 8.890 0.170 RESID 108 (P): HA 4.940 4.940 4.398 0.542 RESID 108 (P): C 176.741 176.741 176.157 0.584 RESID 108 (P): CA 62.870 62.870 62.802 0.068 RESID 108 (P): CB 32.590 32.590 31.080 1.510 RESID 109 (C): N 118.313 118.313 127.125 -8.812 RESID 109 (C): HA 4.501 4.501 4.621 -0.120 RESID 109 (C): C 173.369 173.369 175.827 -2.458 RESID 109 (C): CA 55.950 55.950 57.189 -1.239 RESID 109 (C): CB 44.620 44.620 25.194 19.426 RESID 109 (C): H 8.237 8.237 8.335 -0.098 RESID 110 (G): N 108.677 108.677 113.272 -4.595 RESID 110 (G): C 173.455 173.455 172.964 0.491 RESID 110 (G): CA 45.276 45.276 45.889 -0.613 RESID 110 (G): H 8.220 8.220 7.940 0.280 RESID 111 (K): N 121.361 121.361 118.337 3.024 RESID 111 (K): HA 4.270 4.270 4.009 0.261 RESID 111 (K): C 176.597 176.597 174.991 1.606 RESID 111 (K): CA 56.420 56.420 56.234 0.185 RESID 111 (K): CB 33.470 33.470 31.262 2.208 RESID 111 (K): H 8.239 8.239 8.311 -0.072 RESID 112 (L): N 123.971 123.971 119.458 4.513 RESID 112 (L): HA 4.410 4.410 4.172 0.238 RESID 112 (L): C 177.404 177.404 175.406 1.998 RESID 112 (L): CA 55.150 55.150 55.145 0.005 RESID 112 (L): CB 42.349 42.349 41.908 0.441 RESID 112 (L): H 8.340 8.340 7.956 0.384 RESID 113 (T): N 116.653 116.653 115.084 1.569 RESID 113 (T): HA 4.310 4.310 4.419 -0.109 RESID 113 (T): C 174.082 174.082 174.358 -0.276 RESID 113 (T): CA 61.676 61.676 61.894 -0.218 RESID 113 (T): CB 69.090 69.090 69.358 -0.268 RESID 113 (T): H 8.150 8.150 8.215 -0.065 RESID 114 (K): N 125.770 125.770 127.407 -1.637 RESID 114 (K): CA 54.157 54.157 54.387 -0.230 RESID 114 (K): CB 32.820 32.820 32.066 0.754 RESID 114 (K): H 8.290 8.290 8.232 0.058 RESID 115 (P): HA 4.350 4.350 4.290 0.060 RESID 115 (P): C 176.679 176.679 176.514 0.165 RESID 115 (P): CA 62.960 62.960 63.216 -0.256 RESID 115 (P): CB 31.860 31.860 31.805 0.055 RESID 116 (K): N 123.818 123.818 117.592 6.226 RESID 116 (K): CA 54.338 54.338 56.276 -1.938 RESID 116 (K): CB 32.913 32.913 30.685 2.228 RESID 116 (K): H 8.441 8.441 8.354 0.087 RESID 117 (P): HA 4.403 4.403 4.329 0.074 RESID 117 (P): C 177.038 177.038 177.657 -0.619 RESID 117 (P): CA 63.360 63.360 63.292 0.068 RESID 117 (P): CB 32.060 32.060 30.737 1.323 RESID 118 (Q): N 121.596 121.596 124.509 -2.913 RESID 118 (Q): HA 4.270 4.270 3.788 0.482 RESID 118 (Q): C 175.963 175.963 175.190 0.773 RESID 118 (Q): CA 55.916 55.916 57.431 -1.514 RESID 118 (Q): CB 29.743 29.743 28.013 1.730 RESID 118 (Q): H 8.510 8.510 8.571 -0.061 RESID 119 (A): N 126.073 126.073 121.672 4.401 RESID 119 (A): HA 4.270 4.270 4.066 0.204 RESID 119 (A): C 177.921 177.921 177.002 0.919 RESID 119 (A): CA 52.765 52.765 52.861 -0.096 RESID 119 (A): CB 19.501 19.501 18.335 1.166 RESID 119 (A): H 8.389 8.389 8.162 0.227 RESID 120 (E): N 121.107 121.107 122.735 -1.628 RESID 120 (E): HA 4.260 4.260 4.281 -0.021 RESID 120 (E): C 176.819 176.819 176.705 0.114 RESID 120 (E): CA 56.680 56.680 56.354 0.326 RESID 120 (E): CB 30.482 30.482 30.470 0.012 RESID 120 (E): H 8.441 8.441 8.721 -0.280 RESID 121 (S): N 117.791 117.791 115.605 2.186 RESID 121 (S): HA 4.410 4.410 4.620 -0.210 RESID 121 (S): C 174.892 174.892 173.556 1.336 RESID 121 (S): CA 58.548 58.548 57.391 1.157 RESID 121 (S): CB 63.668 63.668 64.364 -0.696 RESID 121 (S): H 8.379 8.379 7.891 0.488 RESID 122 (K): N 123.955 123.955 123.908 0.047 RESID 122 (K): CA 56.474 56.474 56.734 -0.260 RESID 122 (K): CB 33.335 33.335 32.769 0.566 RESID 122 (K): H 8.329 8.329 8.553 -0.224 RESID 125 (K): HA 4.310 4.310 4.344 -0.034 RESID 125 (K): C 176.721 176.721 176.428 0.293 RESID 125 (K): CA 56.580 56.580 56.988 -0.408 RESID 125 (K): CB 32.810 32.810 32.855 -0.045 RESID 126 (K): N 122.569 122.569 120.230 2.339 RESID 126 (K): HA 4.320 4.320 4.285 0.035 RESID 126 (K): C 176.512 176.512 176.276 0.236 RESID 126 (K): CA 56.440 56.440 55.942 0.498 RESID 126 (K): CB 33.057 33.057 32.989 0.069 RESID 126 (K): H 8.169 8.169 7.542 0.627 RESID 127 (E): N 123.450 123.450 115.640 7.810 RESID 127 (E): HA 4.310 4.310 4.119 0.191 RESID 127 (E): C 176.800 176.800 176.822 -0.022 RESID 127 (E): CA 56.474 56.474 57.029 -0.555 RESID 127 (E): CB 30.620 30.620 28.085 2.534 RESID 127 (E): H 8.459 8.459 8.818 -0.359 RESID 128 (G): N 110.800 110.800 108.417 2.383 RESID 128 (G): CA 45.300 45.300 44.681 0.619 RESID 128 (G): H 8.440 8.440 8.439 0.001 RESID 129 (K): HA 4.270 4.270 4.320 -0.050 RESID 129 (K): C 176.516 176.516 176.622 -0.106 RESID 129 (K): CA 56.480 56.480 54.785 1.695 RESID 129 (K): CB 32.860 32.860 32.102 0.758 RESID 130 (K): N 124.071 124.071 128.504 -4.433 RESID 130 (K): HA 4.270 4.270 4.242 0.028 RESID 130 (K): C 176.545 176.545 176.022 0.523 RESID 130 (K): CA 56.495 56.495 56.494 0.001 RESID 130 (K): CB 33.020 33.020 30.902 2.118 RESID 130 (K): H 8.409 8.409 8.790 -0.381 RESID 131 (Q): N 122.710 122.710 117.873 4.837 RESID 131 (Q): HA 4.440 4.440 3.798 0.642 RESID 131 (Q): C 175.866 175.866 175.646 0.220 RESID 131 (Q): CA 56.016 56.016 57.911 -1.895 RESID 131 (Q): CB 29.663 29.663 27.423 2.240 RESID 131 (Q): H 8.467 8.467 8.485 -0.018 RESID 132 (E): N 123.586 123.586 119.958 3.628 RESID 132 (E): HA 4.250 4.250 4.546 -0.296 RESID 132 (E): C 176.354 176.354 174.934 1.420 RESID 132 (E): CA 56.537 56.537 55.865 0.672 RESID 132 (E): CB 30.614 30.614 32.036 -1.422 RESID 132 (E): H 8.490 8.490 8.487 0.003 RESID 133 (K): N 123.918 123.918 123.722 0.196 RESID 133 (K): HA 4.280 4.280 4.475 -0.195 RESID 133 (K): C 176.232 176.232 176.292 -0.060 RESID 133 (K): CA 56.311 56.311 55.950 0.361 RESID 133 (K): CB 33.137 33.137 32.801 0.336 RESID 133 (K): H 8.373 8.373 8.573 -0.200 RESID 134 (M): N 122.994 122.994 125.316 -2.322 RESID 134 (M): HA 4.480 4.480 4.452 0.028 RESID 134 (M): C 175.946 175.946 176.352 -0.406 RESID 134 (M): CA 55.563 55.563 55.829 -0.266 RESID 134 (M): CB 32.010 32.010 32.101 -0.091 RESID 134 (M): H 8.436 8.436 8.628 -0.192 RESID 135 (L): N 124.454 124.454 122.456 1.998 RESID 135 (L): HA 4.380 4.380 4.055 0.325 RESID 135 (L): C 176.158 176.158 175.509 0.649 RESID 135 (L): CA 55.225 55.225 55.072 0.153 RESID 135 (L): CB 42.654 42.654 41.872 0.782 RESID 135 (L): H 8.285 8.285 8.522 -0.237 N HA C CA CB H RESID 6 (P): ----- 0.042 0.201 0.192 -0.057 ----- RESID 7 (E): 3.652 0.152 0.926 -0.692 0.443 0.054 RESID 8 (K): 0.438 -0.077 0.660 0.786 -0.237 0.091 RESID 9 (K): 5.025 0.271 1.652 -0.606 1.026 0.081 RESID 10 (V): 2.986 -0.231 1.098 1.014 -0.405 -0.082 RESID 11 (K): 1.445 -0.349 0.602 0.748 -1.025 0.316 RESID 12 (K): 4.739 0.045 -0.179 -1.250 0.887 0.020 RESID 13 (S): 2.705 0.049 0.891 0.543 1.772 0.541 RESID 14 (D): 1.928 -0.088 -0.661 0.802 -1.889 0.642 RESID 15 (C): -0.354 0.451 1.670 -4.602 16.245 -0.923 RESID 16 (G): 4.918 ----- 1.016 -0.928 ----- 0.619 RESID 17 (E): -3.814 -0.217 1.250 1.672 -2.028 -0.108 RESID 18 (W): 0.239 -0.480 -0.351 0.687 0.983 -0.172 RESID 19 (Q): 0.572 -0.200 0.457 0.110 0.015 0.241 RESID 20 (W): -1.199 0.246 0.686 0.071 1.858 -0.008 RESID 21 (S): 2.877 -0.335 -0.008 -0.637 1.024 0.554 RESID 22 (V): -2.918 -0.191 -0.561 1.046 -0.425 -0.150 RESID 23 (C): -1.429 -0.309 -2.027 -1.976 16.514 -0.014 RESID 24 (V): 2.970 -0.367 ----- 0.441 -0.791 0.014 RESID 25 (P): ----- -0.184 0.280 -0.159 -0.359 ----- RESID 26 (T): 3.539 -0.303 -0.227 0.724 -0.229 0.334 RESID 27 (S): 1.104 -0.126 -0.148 0.538 -0.265 1.145 RESID 28 (G): 0.263 ----- -1.231 -0.156 ----- -0.364 RESID 29 (D): -4.900 0.447 0.902 -3.179 1.844 -0.310 RESID 30 (C): -7.726 -0.982 -2.812 -2.411 21.844 0.137 RESID 31 (G): -3.354 ----- 0.832 -0.491 ----- 1.956 RESID 32 (L): 1.933 0.295 1.394 -0.644 -0.438 0.131 RESID 33 (G): 2.202 ----- 1.088 1.425 ----- 0.245 RESID 34 (T): -2.363 -0.025 0.627 -0.716 0.258 -0.603 RESID 35 (R): -1.644 0.191 0.168 -0.816 -0.435 -0.119 RESID 36 (E): -2.513 0.117 0.695 -0.161 -1.294 -0.099 RESID 37 (G): 5.804 ----- 0.718 -0.035 ----- 0.543 RESID 38 (T): 1.330 0.546 0.125 -0.331 0.370 0.150 RESID 39 (R): -3.757 0.224 0.278 0.373 0.197 0.290 RESID 40 (T): -6.511 -0.079 1.371 -0.473 -1.472 0.286 RESID 41 (G): 1.396 ----- 1.090 1.939 ----- -0.076 RESID 42 (A): 9.314 -0.039 0.548 0.607 0.615 0.459 RESID 43 (E): -0.643 0.050 -0.244 -1.314 0.021 0.634 RESID 44 (C): 5.233 ----- 0.815 -3.653 16.267 -0.706 RESID 45 (K): 7.036 -0.196 -0.974 1.994 -0.537 0.885 RESID 46 (Q): -1.330 0.685 -0.269 -1.890 1.941 -0.874 RESID 47 (T): 7.691 0.764 0.388 -2.101 1.830 0.247 RESID 48 (M): 3.241 0.794 -0.619 1.030 0.801 0.337 RESID 49 (K): 0.141 -0.264 -1.083 0.709 -0.561 -0.504 RESID 50 (T): -2.476 0.229 0.066 -0.248 0.495 -0.131 RESID 51 (Q): -0.414 -0.029 0.134 -0.698 1.128 -0.193 RESID 52 (R): 1.742 -0.139 -0.879 0.407 -0.636 -0.042 RESID 53 (C): -3.297 -0.713 -2.892 -3.016 16.420 -0.617 RESID 54 (K): -1.303 0.270 0.102 0.217 2.795 -0.077 RESID 55 (I): 0.247 0.052 ----- -0.656 2.026 0.143 RESID 56 (P): ----- -0.160 0.505 1.602 3.067 ----- RESID 57 (C): 4.367 -0.766 0.830 -1.731 12.837 0.628 RESID 58 (N): 1.917 -0.072 0.681 0.166 -0.733 0.083 RESID 59 (W): 3.345 0.198 0.958 -0.175 1.687 0.057 RESID 60 (K): 1.079 -0.578 1.137 1.920 -1.296 -0.489 RESID 61 (K): -0.393 -0.386 0.713 0.936 -0.545 -0.609 RESID 62 (Q): 1.387 -0.227 1.209 1.528 -0.237 -0.700 RESID 63 (F): 1.625 0.050 -0.158 0.209 -0.709 0.128 RESID 64 (G): 0.318 ----- 0.974 -0.358 ----- -0.197 RESID 65 (A): 1.907 -0.242 0.230 0.741 -0.030 0.726 RESID 66 (E): -0.829 -0.246 -1.243 1.147 0.366 0.089 RESID 67 (C): 1.258 -0.122 -2.852 -5.748 14.085 -0.158 RESID 68 (K): -1.900 -0.139 -0.200 -1.656 -0.667 -0.556 RESID 69 (Y): 0.314 -0.837 -0.903 0.881 -0.384 -0.102 RESID 70 (Q): -3.848 -0.116 0.833 -0.446 -1.874 -0.111 RESID 71 (F): 5.755 -0.541 2.070 3.607 -0.178 1.360 RESID 72 (Q): 0.120 -0.024 2.319 -1.123 -0.354 -0.851 RESID 73 (A): -4.688 -0.342 1.955 0.598 -0.083 -0.359 RESID 74 (W): -2.215 -0.550 1.350 2.406 1.107 -0.889 RESID 75 (G): -0.268 ----- 4.953 -0.441 ----- 0.783 RESID 76 (E): -4.172 -0.034 2.441 1.314 -0.035 0.872 RESID 77 (C): 3.139 -0.095 -0.444 -0.720 12.583 0.813 RESID 78 (D): 10.147 -1.672 0.083 -0.509 -0.141 -0.147 RESID 79 (L): 0.710 -0.221 0.630 -0.164 -0.172 0.093 RESID 80 (N): -1.295 0.024 0.351 0.502 0.645 0.490 RESID 81 (T): -2.287 -0.160 0.251 0.070 1.209 -0.577 RESID 82 (A): 1.129 -0.215 0.929 0.042 -0.411 0.828 RESID 83 (L): 2.172 0.085 2.546 0.920 0.104 -0.406 RESID 84 (K): 1.738 0.249 0.704 -0.905 0.285 0.096 RESID 85 (T): -6.113 0.532 0.504 -0.087 1.353 0.393 RESID 86 (R): -0.714 ----- -1.065 1.448 -1.239 0.056 RESID 87 (T): -0.725 0.188 0.146 -0.540 0.039 -0.259 RESID 88 (G): 2.101 ----- -0.223 -0.212 ----- -0.080 RESID 89 (S): 0.071 0.087 2.293 0.220 -1.511 0.254 RESID 90 (L): 3.820 -0.852 -0.710 2.685 0.649 0.087 RESID 91 (K): 3.365 0.033 -0.106 -0.184 -0.186 0.367 RESID 92 (R): -0.692 -0.156 -0.388 0.215 -0.375 -0.009 RESID 93 (A): 0.844 0.271 1.264 -0.605 1.077 0.057 RESID 94 (L): 1.277 -0.180 -1.415 1.552 -0.224 0.362 RESID 95 (H): -2.293 -0.020 -2.179 -1.749 -1.861 0.305 RESID 96 (N): -3.658 -0.302 1.358 0.999 0.538 -0.030 RESID 97 (A): 1.038 -0.286 1.892 1.683 -1.111 0.485 RESID 98 (E): -2.005 -0.329 0.567 1.225 -1.034 -0.162 RESID 99 (C): 0.564 -0.015 0.257 -3.401 13.895 -0.845 RESID 100 (Q): -0.725 -0.011 3.457 0.275 -0.079 0.261 RESID 101 (K): 4.536 -0.297 0.529 1.914 -0.681 0.336 RESID 102 (T): -0.868 -0.048 -0.236 -1.016 1.054 0.106 RESID 103 (V): -2.920 -0.153 0.381 -0.624 0.324 -1.054 RESID 104 (T): -0.005 0.326 -0.585 0.910 1.441 0.033 RESID 105 (I): -2.368 0.152 0.444 -0.983 -0.555 0.470 RESID 106 (S): -2.763 -1.265 0.250 0.027 2.197 -0.143 RESID 107 (K): -4.060 ----- ----- 0.888 0.058 0.170 RESID 108 (P): ----- 0.542 0.584 0.068 1.510 ----- RESID 109 (C): -8.812 -0.120 -2.458 -1.239 19.426 -0.098 RESID 110 (G): -4.595 ----- 0.491 -0.613 ----- 0.280 RESID 111 (K): 3.024 0.261 1.606 0.185 2.208 -0.072 RESID 112 (L): 4.513 0.238 1.998 0.005 0.441 0.384 RESID 113 (T): 1.569 -0.109 -0.276 -0.218 -0.268 -0.065 RESID 114 (K): -1.637 ----- ----- -0.230 0.754 0.058 RESID 115 (P): ----- 0.060 0.165 -0.256 0.055 ----- RESID 116 (K): 6.226 ----- ----- -1.938 2.228 0.087 RESID 117 (P): ----- 0.074 -0.619 0.068 1.323 ----- RESID 118 (Q): -2.913 0.482 0.773 -1.514 1.730 -0.061 RESID 119 (A): 4.401 0.204 0.919 -0.096 1.166 0.227 RESID 120 (E): -1.628 -0.021 0.114 0.326 0.012 -0.280 RESID 121 (S): 2.186 -0.210 1.336 1.157 -0.696 0.488 RESID 122 (K): 0.047 ----- ----- -0.260 0.566 -0.224 RESID 125 (K): ----- -0.034 0.293 -0.408 -0.045 ----- RESID 126 (K): 2.339 0.035 0.236 0.498 0.069 0.627 RESID 127 (E): 7.810 0.191 -0.022 -0.555 2.534 -0.359 RESID 128 (G): 2.383 ----- ----- 0.619 ----- 0.001 RESID 129 (K): ----- -0.050 -0.106 1.695 0.758 ----- RESID 130 (K): -4.433 0.028 0.523 0.001 2.118 -0.381 RESID 131 (Q): 4.837 0.642 0.220 -1.895 2.240 -0.018 RESID 132 (E): 3.628 -0.296 1.420 0.672 -1.422 0.003 RESID 133 (K): 0.196 -0.195 -0.060 0.361 0.336 -0.200 RESID 134 (M): -2.322 0.028 -0.406 -0.266 -0.091 -0.192 RESID 135 (L): 1.998 0.325 0.649 0.153 0.782 -0.237 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 121 Average Difference: -0.525 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 127 Average Difference: 0.077 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 121 Average Difference: -0.366 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 129 Average Difference: 0.078 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 4.850 ppm Count: 118 Average Difference: -1.597 +/- 4.599 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 121 Average Difference: -0.054 +/- 0.469 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 119.270 2.470 RESID 2 (K): CA 56.298 56.298 56.597 -0.299 RESID 2 (K): CB 33.384 33.384 32.999 0.385 RESID 2 (K): H 8.229 8.229 8.224 0.005 RESID 6 (P): HA 4.400 4.400 4.557 -0.157 RESID 6 (P): C 176.964 176.964 176.709 0.255 RESID 6 (P): CA 63.200 63.200 62.736 0.464 RESID 6 (P): CB 32.100 32.100 32.343 -0.243 RESID 7 (E): N 122.285 122.285 119.677 2.608 RESID 7 (E): HA 4.260 4.260 4.342 -0.082 RESID 7 (E): C 176.226 176.226 175.820 0.406 RESID 7 (E): CA 56.493 56.493 55.577 0.916 RESID 7 (E): CB 30.610 30.610 27.016 3.594 RESID 7 (E): H 8.551 8.551 8.651 -0.100 RESID 8 (K): N 122.572 122.572 123.660 -1.088 RESID 8 (K): HA 4.310 4.310 4.182 0.128 RESID 8 (K): C 176.541 176.541 176.637 -0.096 RESID 8 (K): CA 56.440 56.440 56.641 -0.201 RESID 8 (K): CB 33.195 33.195 32.830 0.365 RESID 8 (K): H 8.346 8.346 7.908 0.438 RESID 9 (K): N 123.843 123.843 123.217 0.626 RESID 9 (K): HA 4.330 4.330 4.476 -0.146 RESID 9 (K): C 176.390 176.390 176.579 -0.189 RESID 9 (K): CA 56.537 56.537 55.703 0.834 RESID 9 (K): CB 33.160 33.160 33.163 -0.003 RESID 9 (K): H 8.505 8.505 8.374 0.131 RESID 10 (V): N 123.043 123.043 120.741 2.302 RESID 10 (V): HA 4.080 4.080 4.324 -0.244 RESID 10 (V): C 175.887 175.887 175.272 0.615 RESID 10 (V): CA 62.159 62.159 61.888 0.271 RESID 10 (V): CB 33.080 33.080 33.138 -0.058 RESID 10 (V): H 8.206 8.206 8.273 -0.067 RESID 11 (K): N 126.952 126.952 126.542 0.410 RESID 11 (K): HA 4.320 4.320 4.557 -0.237 RESID 11 (K): C 176.257 176.257 177.178 -0.921 RESID 11 (K): CA 56.085 56.085 55.879 0.206 RESID 11 (K): CB 33.320 33.320 32.146 1.174 RESID 11 (K): H 8.433 8.433 8.543 -0.110 RESID 12 (K): N 125.023 125.023 122.982 2.041 RESID 12 (K): HA 4.260 4.260 4.061 0.199 RESID 12 (K): C 176.306 176.306 175.824 0.482 RESID 12 (K): CA 56.605 56.605 57.494 -0.889 RESID 12 (K): CB 33.443 33.443 32.617 0.826 RESID 12 (K): H 8.446 8.446 8.540 -0.094 RESID 13 (S): N 117.836 117.836 113.289 4.547 RESID 13 (S): HA 4.460 4.460 4.253 0.207 RESID 13 (S): C 174.456 174.456 172.614 1.842 RESID 13 (S): CA 57.950 57.950 58.601 -0.651 RESID 13 (S): CB 64.048 64.048 62.843 1.205 RESID 13 (S): H 8.353 8.353 8.236 0.117 RESID 14 (D): N 124.256 124.256 119.889 4.367 RESID 14 (D): HA 4.570 4.570 4.597 -0.027 RESID 14 (D): C 175.559 175.559 177.138 -1.579 RESID 14 (D): CA 54.045 54.045 54.211 -0.166 RESID 14 (D): CB 41.037 41.037 41.786 -0.749 RESID 14 (D): H 8.479 8.479 8.245 0.234 RESID 15 (C): N 117.954 117.954 122.856 -4.902 RESID 15 (C): HA 4.650 4.650 4.137 0.513 RESID 15 (C): C 175.354 175.354 175.251 0.103 RESID 15 (C): CA 55.413 55.413 60.304 -4.891 RESID 15 (C): CB 43.497 43.497 27.366 16.131 RESID 15 (C): H 7.901 7.901 8.814 -0.913 RESID 16 (G): N 112.694 112.694 105.559 7.135 RESID 16 (G): C 172.300 172.300 171.906 0.394 RESID 16 (G): CA 44.224 44.224 44.627 -0.403 RESID 16 (G): H 8.447 8.447 7.921 0.526 RESID 17 (E): N 118.500 118.500 119.474 -0.974 RESID 17 (E): HA 4.090 4.090 4.276 -0.186 RESID 17 (E): C 177.571 177.571 176.605 0.966 RESID 17 (E): CA 55.900 55.900 55.386 0.514 RESID 17 (E): CB 30.500 30.500 31.280 -0.780 RESID 17 (E): H 8.250 8.250 8.349 -0.099 RESID 18 (W): N 122.718 122.718 120.714 2.004 RESID 18 (W): HA 4.040 4.040 4.168 -0.128 RESID 18 (W): C 176.310 176.310 176.619 -0.309 RESID 18 (W): CA 58.515 58.515 57.974 0.541 RESID 18 (W): CB 30.365 30.365 29.003 1.362 RESID 18 (W): H 8.319 8.319 8.290 0.029 RESID 19 (Q): N 123.305 123.305 122.070 1.235 RESID 19 (Q): HA 4.530 4.530 4.442 0.088 RESID 19 (Q): C 175.571 175.571 175.102 0.469 RESID 19 (Q): CA 54.186 54.186 54.814 -0.628 RESID 19 (Q): CB 29.897 29.897 29.852 0.045 RESID 19 (Q): H 9.140 9.140 8.841 0.299 RESID 20 (W): N 125.311 125.311 126.728 -1.417 RESID 20 (W): HA 5.290 5.290 4.808 0.482 RESID 20 (W): C 177.596 177.596 176.760 0.836 RESID 20 (W): CA 56.651 56.651 56.602 0.049 RESID 20 (W): CB 32.720 32.720 30.653 2.067 RESID 20 (W): H 8.783 8.783 8.767 0.016 RESID 21 (S): N 120.041 120.041 117.433 2.608 RESID 21 (S): HA 4.440 4.440 4.818 -0.378 RESID 21 (S): C 173.795 173.795 174.036 -0.241 RESID 21 (S): CA 57.292 57.292 57.926 -0.634 RESID 21 (S): CB 65.435 65.435 64.244 1.191 RESID 21 (S): H 9.173 9.173 8.586 0.587 RESID 22 (V): N 115.336 115.336 118.288 -2.952 RESID 22 (V): HA 4.130 4.130 4.345 -0.215 RESID 22 (V): C 175.183 175.183 175.740 -0.557 RESID 22 (V): CA 62.008 62.008 61.555 0.453 RESID 22 (V): CB 32.859 32.859 32.702 0.157 RESID 22 (V): H 8.099 8.099 8.124 -0.025 RESID 23 (C): N 122.154 122.154 126.689 -4.535 RESID 23 (C): HA 4.330 4.330 4.416 -0.086 RESID 23 (C): C 173.335 173.335 175.660 -2.325 RESID 23 (C): CA 56.598 56.598 59.619 -3.021 RESID 23 (C): CB 42.166 42.166 25.373 16.793 RESID 23 (C): H 8.433 8.433 8.580 -0.147 RESID 24 (V): N 133.008 133.008 128.350 4.658 RESID 24 (V): HA 4.260 4.260 4.375 -0.115 RESID 24 (V): CA 59.409 59.409 60.493 -1.084 RESID 24 (V): CB 33.572 33.572 32.544 1.028 RESID 24 (V): H 8.790 8.790 8.854 -0.064 RESID 25 (P): HA 4.380 4.380 4.529 -0.149 RESID 25 (P): C 176.853 176.853 176.672 0.181 RESID 25 (P): CA 62.700 62.700 63.416 -0.716 RESID 25 (P): CB 31.600 31.600 32.379 -0.779 RESID 26 (T): N 121.729 121.729 116.602 5.127 RESID 26 (T): HA 3.970 3.970 4.543 -0.573 RESID 26 (T): C 174.891 174.891 174.408 0.483 RESID 26 (T): CA 65.598 65.598 61.656 3.942 RESID 26 (T): CB 69.136 69.136 70.085 -0.949 RESID 26 (T): H 9.199 9.199 8.479 0.720 RESID 27 (S): N 115.495 115.495 114.417 1.078 RESID 27 (S): HA 4.590 4.590 4.197 0.393 RESID 27 (S): C 173.700 173.700 174.040 -0.340 RESID 27 (S): CA 57.326 57.326 59.382 -2.056 RESID 27 (S): CB 64.749 64.749 63.010 1.739 RESID 27 (S): H 8.676 8.676 8.126 0.550 RESID 28 (G): N 111.492 111.492 111.351 0.141 RESID 28 (G): C 173.803 173.803 173.853 -0.050 RESID 28 (G): CA 45.965 45.965 44.941 1.024 RESID 28 (G): H 8.482 8.482 8.744 -0.262 RESID 29 (D): N 118.893 118.893 120.752 -1.859 RESID 29 (D): HA 4.750 4.750 4.239 0.511 RESID 29 (D): C 175.806 175.806 175.623 0.183 RESID 29 (D): CA 53.476 53.476 55.232 -1.756 RESID 29 (D): CB 42.140 42.140 40.319 1.821 RESID 29 (D): H 8.412 8.412 8.660 -0.248 RESID 30 (C): N 113.937 113.937 117.356 -3.419 RESID 30 (C): HA 3.840 3.840 4.290 -0.450 RESID 30 (C): C 170.767 170.767 173.454 -2.687 RESID 30 (C): CA 56.060 56.060 59.135 -3.075 RESID 30 (C): CB 47.900 47.900 26.451 21.448 RESID 30 (C): H 7.983 7.983 8.357 -0.374 RESID 31 (G): N 110.972 110.972 111.841 -0.869 RESID 31 (G): C 173.804 173.804 172.648 1.156 RESID 31 (G): CA 44.043 44.043 43.715 0.328 RESID 31 (G): H 9.376 9.376 8.228 1.148 RESID 32 (L): N 123.077 123.077 121.789 1.288 RESID 32 (L): HA 4.440 4.440 4.765 -0.325 RESID 32 (L): C 177.802 177.802 177.497 0.305 RESID 32 (L): CA 55.904 55.904 54.261 1.643 RESID 32 (L): CB 42.825 42.825 41.492 1.333 RESID 32 (L): H 8.493 8.493 8.170 0.323 RESID 33 (G): N 110.436 110.436 110.820 -0.384 RESID 33 (G): C 174.279 174.279 172.938 1.341 RESID 33 (G): CA 45.930 45.930 44.534 1.396 RESID 33 (G): H 8.658 8.658 8.986 -0.328 RESID 34 (T): N 113.118 113.118 112.211 0.907 RESID 34 (T): HA 5.166 5.166 5.112 0.054 RESID 34 (T): C 173.246 173.246 172.787 0.459 RESID 34 (T): CA 60.776 60.776 60.925 -0.149 RESID 34 (T): CB 72.892 72.892 72.603 0.289 RESID 34 (T): H 8.040 8.040 8.525 -0.485 RESID 35 (R): N 120.371 120.371 120.309 0.062 RESID 35 (R): HA 4.980 4.980 4.743 0.237 RESID 35 (R): C 173.802 173.802 173.720 0.082 RESID 35 (R): CA 54.100 54.100 55.416 -1.316 RESID 35 (R): CB 33.790 33.790 34.251 -0.460 RESID 35 (R): H 9.104 9.104 9.294 -0.190 RESID 36 (E): N 122.259 122.259 124.859 -2.600 RESID 36 (E): HA 5.160 5.160 5.245 -0.085 RESID 36 (E): C 175.960 175.960 174.861 1.099 RESID 36 (E): CA 55.209 55.209 54.949 0.260 RESID 36 (E): CB 32.652 32.652 33.323 -0.671 RESID 36 (E): H 8.750 8.750 8.711 0.039 RESID 37 (G): N 116.895 116.895 110.969 5.926 RESID 37 (G): C 173.097 173.097 172.635 0.462 RESID 37 (G): CA 44.195 44.195 44.106 0.089 RESID 37 (G): H 9.479 9.479 9.172 0.307 RESID 38 (T): N 114.848 114.848 114.542 0.306 RESID 38 (T): HA 5.540 5.540 5.483 0.057 RESID 38 (T): C 173.004 173.004 173.111 -0.107 RESID 38 (T): CA 59.751 59.751 60.230 -0.479 RESID 38 (T): CB 72.666 72.666 72.067 0.599 RESID 38 (T): H 8.485 8.485 8.376 0.109 RESID 39 (R): N 119.072 119.072 122.679 -3.607 RESID 39 (R): HA 4.640 4.640 4.561 0.079 RESID 39 (R): C 174.649 174.649 173.592 1.057 RESID 39 (R): CA 54.587 54.587 55.053 -0.466 RESID 39 (R): CB 33.285 33.285 34.058 -0.773 RESID 39 (R): H 8.231 8.231 9.089 -0.858 RESID 40 (T): N 111.009 111.009 114.174 -3.165 RESID 40 (T): HA 4.440 4.440 5.371 -0.931 RESID 40 (T): C 173.890 173.890 174.733 -0.843 RESID 40 (T): CA 60.431 60.431 59.964 0.467 RESID 40 (T): CB 71.163 71.163 71.049 0.114 RESID 40 (T): H 8.097 8.097 8.120 -0.023 RESID 41 (G): N 110.094 110.094 107.548 2.546 RESID 41 (G): C 174.489 174.489 174.707 -0.218 RESID 41 (G): CA 45.487 45.487 43.310 2.177 RESID 41 (G): H 8.146 8.146 8.393 -0.247 RESID 42 (A): N 130.030 130.030 121.666 8.364 RESID 42 (A): HA 4.150 4.150 4.314 -0.164 RESID 42 (A): C 179.063 179.063 178.293 0.770 RESID 42 (A): CA 54.737 54.737 53.976 0.761 RESID 42 (A): CB 19.258 19.258 19.043 0.215 RESID 42 (A): H 8.844 8.844 8.373 0.471 RESID 43 (E): N 116.721 116.721 116.605 0.116 RESID 43 (E): HA 4.350 4.350 4.351 -0.001 RESID 43 (E): C 175.825 175.825 175.863 -0.038 RESID 43 (E): CA 54.964 54.964 55.839 -0.875 RESID 43 (E): CB 29.372 29.372 28.906 0.466 RESID 43 (E): H 9.070 9.070 8.286 0.784 RESID 44 (C): N 120.031 120.031 115.407 4.624 RESID 44 (C): C 174.887 174.887 174.498 0.389 RESID 44 (C): CA 55.287 55.287 58.464 -3.177 RESID 44 (C): CB 41.215 41.215 25.286 15.929 RESID 44 (C): H 7.427 7.427 7.422 0.005 RESID 45 (K): N 127.192 127.192 119.728 7.464 RESID 45 (K): HA 4.220 4.220 4.190 0.030 RESID 45 (K): C 176.464 176.464 176.270 0.194 RESID 45 (K): CA 57.793 57.793 56.582 1.211 RESID 45 (K): CB 32.251 32.251 33.239 -0.988 RESID 45 (K): H 8.655 8.655 8.011 0.644 RESID 46 (Q): N 119.454 119.454 119.332 0.122 RESID 46 (Q): HA 4.690 4.690 4.569 0.121 RESID 46 (Q): C 175.524 175.524 175.770 -0.246 RESID 46 (Q): CA 55.759 55.759 55.369 0.390 RESID 46 (Q): CB 29.672 29.672 30.008 -0.336 RESID 46 (Q): H 7.831 7.831 8.347 -0.516 RESID 47 (T): N 116.122 116.122 121.322 -5.200 RESID 47 (T): HA 4.701 4.701 4.700 0.001 RESID 47 (T): C 173.458 173.458 172.841 0.617 RESID 47 (T): CA 61.693 61.693 61.954 -0.261 RESID 47 (T): CB 69.773 69.773 70.632 -0.859 RESID 47 (T): H 8.633 8.633 8.996 -0.363 RESID 48 (M): N 121.378 121.378 126.114 -4.736 RESID 48 (M): HA 5.610 5.610 5.378 0.232 RESID 48 (M): C 174.850 174.850 174.315 0.535 RESID 48 (M): CA 55.321 55.321 54.692 0.629 RESID 48 (M): CB 36.529 36.529 36.551 -0.022 RESID 48 (M): H 7.838 7.838 8.849 -1.011 RESID 49 (K): N 123.748 123.748 123.998 -0.250 RESID 49 (K): HA 4.560 4.560 4.858 -0.298 RESID 49 (K): C 173.773 173.773 174.501 -0.728 RESID 49 (K): CA 55.899 55.899 55.245 0.654 RESID 49 (K): CB 36.032 36.032 37.005 -0.973 RESID 49 (K): H 8.539 8.539 9.129 -0.590 RESID 50 (T): N 117.276 117.276 118.938 -1.662 RESID 50 (T): HA 5.330 5.330 5.219 0.111 RESID 50 (T): C 174.047 174.047 174.081 -0.034 RESID 50 (T): CA 61.169 61.169 60.837 0.332 RESID 50 (T): CB 71.019 71.019 70.464 0.555 RESID 50 (T): H 8.416 8.416 8.306 0.110 RESID 51 (Q): N 123.996 123.996 124.419 -0.423 RESID 51 (Q): HA 4.680 4.680 4.727 -0.047 RESID 51 (Q): C 174.453 174.453 174.322 0.131 RESID 51 (Q): CA 54.079 54.079 54.614 -0.535 RESID 51 (Q): CB 34.352 34.352 32.617 1.735 RESID 51 (Q): H 9.034 9.034 9.139 -0.105 RESID 52 (R): N 124.759 124.759 121.665 3.094 RESID 52 (R): HA 4.600 4.600 4.668 -0.068 RESID 52 (R): C 174.978 174.978 175.502 -0.524 RESID 52 (R): CA 56.600 56.600 56.179 0.421 RESID 52 (R): CB 30.812 30.812 30.955 -0.143 RESID 52 (R): H 8.520 8.520 8.417 0.103 RESID 53 (C): N 120.158 120.158 123.050 -2.892 RESID 53 (C): HA 4.130 4.130 4.630 -0.500 RESID 53 (C): C 170.755 170.755 173.737 -2.982 RESID 53 (C): CA 54.574 54.574 57.330 -2.756 RESID 53 (C): CB 47.178 47.178 29.649 17.529 RESID 53 (C): H 8.167 8.167 8.362 -0.195 RESID 54 (K): N 120.283 120.283 123.595 -3.312 RESID 54 (K): HA 4.840 4.840 4.581 0.259 RESID 54 (K): C 175.166 175.166 174.899 0.267 RESID 54 (K): CA 55.611 55.611 55.069 0.541 RESID 54 (K): CB 36.066 36.066 34.402 1.664 RESID 54 (K): H 8.489 8.489 8.464 0.025 RESID 55 (I): N 126.794 126.794 125.756 1.038 RESID 55 (I): HA 4.600 4.600 4.442 0.158 RESID 55 (I): CA 57.299 57.299 58.013 -0.714 RESID 55 (I): CB 41.759 41.759 39.082 2.677 RESID 55 (I): H 8.673 8.673 8.512 0.161 RESID 56 (P): HA 4.360 4.360 4.521 -0.161 RESID 56 (P): C 176.748 176.748 175.819 0.929 RESID 56 (P): CA 63.790 63.790 62.279 1.511 RESID 56 (P): CB 32.200 32.200 29.980 2.220 RESID 57 (C): N 121.411 121.411 122.436 -1.025 RESID 57 (C): HA 4.160 4.160 4.488 -0.328 RESID 57 (C): C 174.867 174.867 174.261 0.606 RESID 57 (C): CA 54.490 54.490 57.417 -2.927 RESID 57 (C): CB 43.090 43.090 25.435 17.655 RESID 57 (C): H 8.782 8.782 8.037 0.745 RESID 58 (N): N 120.918 120.918 120.614 0.304 RESID 58 (N): HA 4.620 4.620 4.646 -0.026 RESID 58 (N): C 175.129 175.129 175.274 -0.145 RESID 58 (N): CA 53.832 53.832 53.300 0.532 RESID 58 (N): CB 38.634 38.634 39.542 -0.908 RESID 58 (N): H 8.551 8.551 7.645 0.906 RESID 59 (W): N 121.791 121.791 125.210 -3.419 RESID 59 (W): HA 4.604 4.604 4.607 -0.003 RESID 59 (W): C 176.374 176.374 176.334 0.040 RESID 59 (W): CA 57.605 57.605 56.825 0.780 RESID 59 (W): CB 29.487 29.487 29.328 0.158 RESID 59 (W): H 8.010 8.010 8.415 -0.405 RESID 60 (K): N 122.289 122.289 125.711 -3.422 RESID 60 (K): HA 4.070 4.070 4.491 -0.421 RESID 60 (K): C 176.685 176.685 177.071 -0.386 RESID 60 (K): CA 56.926 56.926 55.778 1.148 RESID 60 (K): CB 32.877 32.877 32.788 0.089 RESID 60 (K): H 7.751 7.751 8.471 -0.720 RESID 61 (K): N 121.691 121.691 124.386 -2.695 RESID 61 (K): HA 4.160 4.160 4.318 -0.158 RESID 61 (K): C 176.731 176.731 175.314 1.417 RESID 61 (K): CA 56.804 56.804 55.968 0.836 RESID 61 (K): CB 32.910 32.910 33.282 -0.372 RESID 61 (K): H 7.963 7.963 8.545 -0.582 RESID 62 (Q): N 120.611 120.611 118.966 1.645 RESID 62 (Q): HA 4.240 4.240 4.261 -0.021 RESID 62 (Q): C 175.696 175.696 174.438 1.258 RESID 62 (Q): CA 56.416 56.416 55.221 1.196 RESID 62 (Q): CB 29.722 29.722 30.995 -1.273 RESID 62 (Q): H 8.177 8.177 8.178 -0.001 RESID 63 (F): N 119.964 119.964 123.395 -3.431 RESID 63 (F): HA 4.750 4.750 4.379 0.371 RESID 63 (F): C 175.958 175.958 176.503 -0.545 RESID 63 (F): CA 57.339 57.339 58.075 -0.736 RESID 63 (F): CB 39.813 39.813 38.837 0.976 RESID 63 (F): H 7.990 7.990 8.421 -0.430 RESID 64 (G): N 110.674 110.674 113.001 -2.327 RESID 64 (G): C 174.297 174.297 173.178 1.119 RESID 64 (G): CA 45.306 45.306 45.509 -0.203 RESID 64 (G): H 8.427 8.427 8.618 -0.191 RESID 65 (A): N 124.213 124.213 125.079 -0.866 RESID 65 (A): HA 4.260 4.260 4.519 -0.259 RESID 65 (A): C 178.028 178.028 176.369 1.659 RESID 65 (A): CA 53.400 53.400 52.206 1.194 RESID 65 (A): CB 19.372 19.372 19.582 -0.211 RESID 65 (A): H 8.316 8.316 8.086 0.230 RESID 66 (E): N 117.489 117.489 119.143 -1.654 RESID 66 (E): HA 4.240 4.240 4.516 -0.276 RESID 66 (E): C 175.127 175.127 176.131 -1.004 RESID 66 (E): CA 57.205 57.205 56.197 1.008 RESID 66 (E): CB 29.924 29.924 30.101 -0.177 RESID 66 (E): H 8.697 8.697 8.453 0.244 RESID 67 (C): N 119.305 119.305 118.917 0.388 RESID 67 (C): HA 4.310 4.310 4.553 -0.243 RESID 67 (C): C 172.436 172.436 175.087 -2.651 RESID 67 (C): CA 53.300 53.300 59.229 -5.929 RESID 67 (C): CB 41.122 41.122 28.191 12.931 RESID 67 (C): H 7.758 7.758 7.959 -0.201 RESID 68 (K): N 123.248 123.248 123.112 0.136 RESID 68 (K): HA 4.680 4.680 4.812 -0.132 RESID 68 (K): C 174.804 174.804 175.141 -0.337 RESID 68 (K): CA 54.009 54.009 55.470 -1.461 RESID 68 (K): CB 33.651 33.651 34.049 -0.398 RESID 68 (K): H 8.174 8.174 8.901 -0.727 RESID 69 (Y): N 122.635 122.635 123.385 -0.750 RESID 69 (Y): HA 4.410 4.410 4.967 -0.557 RESID 69 (Y): C 174.602 174.602 175.462 -0.860 RESID 69 (Y): CA 58.204 58.204 57.688 0.516 RESID 69 (Y): CB 42.100 42.100 41.604 0.496 RESID 69 (Y): H 8.769 8.769 8.904 -0.135 RESID 70 (Q): N 120.984 120.984 123.974 -2.990 RESID 70 (Q): HA 4.590 4.590 4.681 -0.091 RESID 70 (Q): C 175.634 175.634 174.844 0.790 RESID 70 (Q): CA 54.108 54.108 53.999 0.109 RESID 70 (Q): CB 29.900 29.900 31.318 -1.418 RESID 70 (Q): H 8.573 8.573 8.987 -0.414 RESID 71 (F): N 127.389 127.389 124.553 2.836 RESID 71 (F): HA 4.970 4.970 5.023 -0.053 RESID 71 (F): C 177.149 177.149 175.121 2.028 RESID 71 (F): CA 58.976 58.976 56.100 2.876 RESID 71 (F): CB 40.837 40.837 38.920 1.917 RESID 71 (F): H 9.255 9.255 8.481 0.774 RESID 72 (Q): N 121.514 121.514 123.534 -2.020 RESID 72 (Q): HA 4.440 4.440 4.585 -0.145 RESID 72 (Q): C 176.721 176.721 175.173 1.548 RESID 72 (Q): CA 54.707 54.707 55.013 -0.306 RESID 72 (Q): CB 29.983 29.983 31.651 -1.668 RESID 72 (Q): H 8.273 8.273 8.777 -0.504 RESID 73 (A): N 122.414 122.414 125.382 -2.968 RESID 73 (A): HA 4.220 4.220 4.168 0.052 RESID 73 (A): C 178.776 178.776 177.301 1.475 RESID 73 (A): CA 52.751 52.751 52.184 0.567 RESID 73 (A): CB 19.559 19.559 18.454 1.105 RESID 73 (A): H 8.293 8.293 8.794 -0.501 RESID 74 (W): N 120.412 120.412 121.865 -1.453 RESID 74 (W): HA 4.260 4.260 4.750 -0.490 RESID 74 (W): C 178.290 178.290 175.783 2.507 RESID 74 (W): CA 58.982 58.982 56.059 2.923 RESID 74 (W): CB 30.633 30.633 29.753 0.880 RESID 74 (W): H 8.136 8.136 8.400 -0.264 RESID 75 (G): N 109.881 109.881 109.912 -0.031 RESID 75 (G): C 177.700 177.700 173.115 4.585 RESID 75 (G): CA 44.287 44.287 44.569 -0.282 RESID 75 (G): H 8.763 8.763 7.759 1.004 RESID 76 (E): N 116.900 116.900 125.939 -9.039 RESID 76 (E): HA 4.230 4.230 4.456 -0.226 RESID 76 (E): C 177.770 177.770 175.558 2.212 RESID 76 (E): CA 55.700 55.700 55.606 0.094 RESID 76 (E): CB 30.600 30.600 31.127 -0.527 RESID 76 (E): H 8.400 8.400 8.186 0.214 RESID 77 (C): N 121.846 121.846 123.366 -1.520 RESID 77 (C): HA 4.150 4.150 4.230 -0.080 RESID 77 (C): C 174.117 174.117 173.813 0.304 RESID 77 (C): CA 56.706 56.706 58.876 -2.170 RESID 77 (C): CB 41.056 41.056 25.761 15.296 RESID 77 (C): H 8.980 8.980 8.967 0.013 RESID 78 (D): N 131.728 131.728 123.394 8.334 RESID 78 (D): HA 3.370 3.370 4.733 -1.363 RESID 78 (D): C 176.890 176.890 177.102 -0.212 RESID 78 (D): CA 53.492 53.492 53.760 -0.268 RESID 78 (D): CB 41.819 41.819 42.205 -0.385 RESID 78 (D): H 8.279 8.279 8.718 -0.439 RESID 79 (L): N 127.191 127.191 125.895 1.296 RESID 79 (L): HA 3.990 3.990 3.995 -0.005 RESID 79 (L): C 178.627 178.627 177.959 0.668 RESID 79 (L): CA 57.179 57.179 57.356 -0.177 RESID 79 (L): CB 41.642 41.642 41.860 -0.218 RESID 79 (L): H 8.763 8.763 8.621 0.142 RESID 80 (N): N 116.238 116.238 116.286 -0.048 RESID 80 (N): HA 4.590 4.590 4.624 -0.034 RESID 80 (N): C 176.905 176.905 176.451 0.454 RESID 80 (N): CA 55.800 55.800 55.024 0.776 RESID 80 (N): CB 39.151 39.151 38.921 0.230 RESID 80 (N): H 8.746 8.746 8.318 0.428 RESID 81 (T): N 108.459 108.459 110.560 -2.101 RESID 81 (T): HA 4.240 4.240 4.467 -0.227 RESID 81 (T): C 174.727 174.727 174.894 -0.167 RESID 81 (T): CA 61.540 61.540 60.814 0.726 RESID 81 (T): CB 70.900 70.900 69.532 1.368 RESID 81 (T): H 7.666 7.666 7.694 -0.028 RESID 82 (A): N 122.870 122.870 122.291 0.579 RESID 82 (A): HA 3.820 3.820 4.025 -0.205 RESID 82 (A): C 176.506 176.506 175.475 1.031 RESID 82 (A): CA 53.603 53.603 53.462 0.141 RESID 82 (A): CB 17.013 17.013 17.435 -0.422 RESID 82 (A): H 8.687 8.687 8.348 0.339 RESID 83 (L): N 117.374 117.374 115.457 1.917 RESID 83 (L): HA 5.031 5.031 5.061 -0.030 RESID 83 (L): C 177.616 177.616 175.653 1.963 RESID 83 (L): CA 54.098 54.098 53.138 0.960 RESID 83 (L): CB 46.622 46.622 46.328 0.294 RESID 83 (L): H 7.353 7.353 7.319 0.035 RESID 84 (K): N 122.053 122.053 121.500 0.553 RESID 84 (K): HA 4.940 4.940 4.715 0.225 RESID 84 (K): C 175.449 175.449 174.823 0.626 RESID 84 (K): CA 54.287 54.287 54.517 -0.230 RESID 84 (K): CB 36.060 36.060 35.891 0.169 RESID 84 (K): H 9.043 9.043 8.995 0.048 RESID 85 (T): N 114.896 114.896 118.256 -3.360 RESID 85 (T): HA 5.820 5.820 5.409 0.411 RESID 85 (T): C 174.123 174.123 173.593 0.530 RESID 85 (T): CA 61.226 61.226 60.728 0.498 RESID 85 (T): CB 72.857 72.857 71.446 1.411 RESID 85 (T): H 9.011 9.011 8.430 0.581 RESID 86 (R): N 123.804 123.804 123.805 -0.001 RESID 86 (R): C 173.792 173.792 174.199 -0.407 RESID 86 (R): CA 56.720 56.720 55.239 1.481 RESID 86 (R): CB 33.185 33.185 34.370 -1.185 RESID 86 (R): H 9.056 9.056 8.990 0.066 RESID 87 (T): N 117.796 117.796 120.884 -3.088 RESID 87 (T): HA 5.270 5.270 5.429 -0.159 RESID 87 (T): C 173.939 173.939 173.352 0.587 RESID 87 (T): CA 61.003 61.003 61.038 -0.035 RESID 87 (T): CB 71.091 71.091 71.751 -0.660 RESID 87 (T): H 8.387 8.387 8.034 0.353 RESID 88 (G): N 112.501 112.501 110.552 1.949 RESID 88 (G): C 171.645 171.645 172.089 -0.444 RESID 88 (G): CA 44.657 44.657 44.422 0.235 RESID 88 (G): H 9.074 9.074 8.664 0.410 RESID 89 (S): N 115.802 115.802 117.330 -1.528 RESID 89 (S): HA 5.260 5.260 5.077 0.183 RESID 89 (S): C 174.767 174.767 173.442 1.325 RESID 89 (S): CA 56.512 56.512 56.922 -0.410 RESID 89 (S): CB 65.434 65.434 65.937 -0.503 RESID 89 (S): H 8.217 8.217 8.891 -0.674 RESID 90 (L): N 128.595 128.595 127.891 0.704 RESID 90 (L): HA 3.420 3.420 3.720 -0.300 RESID 90 (L): C 176.399 176.399 176.595 -0.196 RESID 90 (L): CA 56.558 56.558 54.845 1.713 RESID 90 (L): CB 43.006 43.006 41.242 1.764 RESID 90 (L): H 8.555 8.555 8.020 0.535 RESID 91 (K): N 128.646 128.646 127.494 1.152 RESID 91 (K): HA 4.330 4.330 4.208 0.122 RESID 91 (K): C 176.318 176.318 177.160 -0.842 RESID 91 (K): CA 56.103 56.103 58.203 -2.100 RESID 91 (K): CB 33.565 33.565 33.283 0.281 RESID 91 (K): H 9.065 9.065 8.508 0.557 RESID 92 (R): N 118.834 118.834 118.940 -0.106 RESID 92 (R): HA 4.220 4.220 4.578 -0.358 RESID 92 (R): C 173.259 173.259 173.865 -0.606 RESID 92 (R): CA 56.259 56.259 54.654 1.605 RESID 92 (R): CB 32.623 32.623 33.429 -0.806 RESID 92 (R): H 7.641 7.641 7.628 0.013 RESID 93 (A): N 127.574 127.574 125.560 2.014 RESID 93 (A): HA 4.870 4.870 4.507 0.363 RESID 93 (A): C 177.037 177.037 175.726 1.311 RESID 93 (A): CA 50.949 50.949 51.383 -0.434 RESID 93 (A): CB 21.664 21.664 20.767 0.897 RESID 93 (A): H 8.451 8.451 8.436 0.015 RESID 94 (L): N 123.296 123.296 122.893 0.403 RESID 94 (L): HA 4.250 4.250 4.650 -0.400 RESID 94 (L): C 177.256 177.256 178.411 -1.155 RESID 94 (L): CA 55.137 55.137 53.516 1.621 RESID 94 (L): CB 42.697 42.697 43.149 -0.452 RESID 94 (L): H 8.654 8.654 8.444 0.210 RESID 95 (H): N 116.413 116.413 119.058 -2.645 RESID 95 (H): HA 4.430 4.430 4.414 0.016 RESID 95 (H): C 174.801 174.801 175.054 -0.253 RESID 95 (H): CA 56.400 56.400 58.156 -1.756 RESID 95 (H): CB 28.218 28.218 30.372 -2.154 RESID 95 (H): H 8.642 8.642 8.629 0.013 RESID 96 (N): N 115.824 115.824 115.388 0.436 RESID 96 (N): HA 4.450 4.450 4.603 -0.153 RESID 96 (N): C 175.026 175.026 173.760 1.266 RESID 96 (N): CA 53.692 53.692 52.949 0.743 RESID 96 (N): CB 38.056 38.056 38.733 -0.677 RESID 96 (N): H 8.461 8.461 8.080 0.381 RESID 97 (A): N 122.558 122.558 122.694 -0.136 RESID 97 (A): HA 4.130 4.130 4.343 -0.213 RESID 97 (A): C 177.337 177.337 175.518 1.819 RESID 97 (A): CA 53.430 53.430 52.712 0.718 RESID 97 (A): CB 20.204 20.204 20.847 -0.643 RESID 97 (A): H 7.791 7.791 7.206 0.585 RESID 98 (E): N 120.504 120.504 122.918 -2.414 RESID 98 (E): HA 4.320 4.320 4.531 -0.211 RESID 98 (E): C 176.154 176.154 175.496 0.658 RESID 98 (E): CA 56.630 56.630 55.688 0.942 RESID 98 (E): CB 29.496 29.496 29.318 0.178 RESID 98 (E): H 8.478 8.478 8.211 0.267 RESID 99 (C): N 122.399 122.399 122.453 -0.054 RESID 99 (C): HA 4.820 4.820 4.705 0.115 RESID 99 (C): C 174.711 174.711 174.575 0.136 RESID 99 (C): CA 53.985 53.985 58.120 -4.135 RESID 99 (C): CB 44.177 44.177 29.833 14.344 RESID 99 (C): H 7.978 7.978 8.621 -0.643 RESID 100 (Q): N 123.539 123.539 123.942 -0.403 RESID 100 (Q): HA 4.300 4.300 4.438 -0.138 RESID 100 (Q): C 178.317 178.317 175.609 2.708 RESID 100 (Q): CA 56.157 56.157 55.137 1.020 RESID 100 (Q): CB 29.303 29.303 29.453 -0.150 RESID 100 (Q): H 8.864 8.864 8.712 0.152 RESID 101 (K): N 125.153 125.153 119.949 5.204 RESID 101 (K): HA 4.020 4.020 3.949 0.071 RESID 101 (K): C 176.669 176.669 176.406 0.263 RESID 101 (K): CA 59.876 59.876 58.001 1.875 RESID 101 (K): CB 32.760 32.760 32.714 0.046 RESID 101 (K): H 9.063 9.063 8.426 0.637 RESID 102 (T): N 111.208 111.208 109.056 2.152 RESID 102 (T): HA 5.260 5.260 5.116 0.144 RESID 102 (T): C 173.097 173.097 173.315 -0.218 RESID 102 (T): CA 59.922 59.922 59.890 0.032 RESID 102 (T): CB 71.788 71.788 70.909 0.879 RESID 102 (T): H 7.706 7.706 7.312 0.394 RESID 103 (V): N 117.395 117.395 119.414 -2.019 RESID 103 (V): HA 4.510 4.510 4.583 -0.073 RESID 103 (V): C 174.132 174.132 173.768 0.364 RESID 103 (V): CA 59.538 59.538 59.679 -0.141 RESID 103 (V): CB 35.523 35.523 35.245 0.278 RESID 103 (V): H 8.192 8.192 9.125 -0.933 RESID 104 (T): N 117.862 117.862 118.651 -0.789 RESID 104 (T): HA 5.098 5.098 4.894 0.204 RESID 104 (T): C 173.646 173.646 173.200 0.446 RESID 104 (T): CA 61.458 61.458 60.893 0.565 RESID 104 (T): CB 71.177 71.177 70.061 1.117 RESID 104 (T): H 8.332 8.332 8.209 0.123 RESID 105 (I): N 124.431 124.431 128.018 -3.587 RESID 105 (I): HA 4.670 4.670 4.626 0.044 RESID 105 (I): C 174.296 174.296 173.564 0.732 RESID 105 (I): CA 59.695 59.695 60.445 -0.750 RESID 105 (I): CB 41.116 41.116 41.336 -0.220 RESID 105 (I): H 8.868 8.868 8.582 0.286 RESID 106 (S): N 118.430 118.430 124.457 -6.027 RESID 106 (S): HA 3.760 3.760 5.551 -1.791 RESID 106 (S): C 173.441 173.441 173.289 0.152 RESID 106 (S): CA 56.877 56.877 57.051 -0.174 RESID 106 (S): CB 67.115 67.115 65.511 1.604 RESID 106 (S): H 8.559 8.559 8.465 0.094 RESID 107 (K): N 121.976 121.976 122.428 -0.452 RESID 107 (K): CA 53.625 53.625 53.184 0.441 RESID 107 (K): CB 35.515 35.515 35.146 0.369 RESID 107 (K): H 9.060 9.060 8.971 0.089 RESID 108 (P): HA 4.940 4.940 4.618 0.322 RESID 108 (P): C 176.741 176.741 175.878 0.863 RESID 108 (P): CA 62.870 62.870 62.589 0.281 RESID 108 (P): CB 32.590 32.590 31.093 1.497 RESID 109 (C): N 118.313 118.313 123.758 -5.445 RESID 109 (C): HA 4.501 4.501 4.598 -0.097 RESID 109 (C): C 173.369 173.369 175.125 -1.756 RESID 109 (C): CA 55.950 55.950 58.642 -2.692 RESID 109 (C): CB 44.620 44.620 28.863 15.757 RESID 109 (C): H 8.237 8.237 8.258 -0.021 RESID 110 (G): N 108.677 108.677 109.244 -0.567 RESID 110 (G): C 173.455 173.455 173.754 -0.299 RESID 110 (G): CA 45.276 45.276 44.752 0.524 RESID 110 (G): H 8.220 8.220 8.461 -0.241 RESID 111 (K): N 121.361 121.361 122.536 -1.175 RESID 111 (K): HA 4.270 4.270 4.397 -0.127 RESID 111 (K): C 176.597 176.597 176.889 -0.292 RESID 111 (K): CA 56.420 56.420 55.859 0.561 RESID 111 (K): CB 33.470 33.470 32.665 0.805 RESID 111 (K): H 8.239 8.239 8.208 0.031 RESID 112 (L): N 123.971 123.971 124.884 -0.913 RESID 112 (L): HA 4.410 4.410 4.626 -0.216 RESID 112 (L): C 177.404 177.404 177.231 0.173 RESID 112 (L): CA 55.150 55.150 53.834 1.315 RESID 112 (L): CB 42.349 42.349 42.373 -0.024 RESID 112 (L): H 8.340 8.340 8.416 -0.076 RESID 113 (T): N 116.653 116.653 111.087 5.566 RESID 113 (T): HA 4.310 4.310 4.335 -0.025 RESID 113 (T): C 174.082 174.082 174.345 -0.263 RESID 113 (T): CA 61.676 61.676 62.261 -0.586 RESID 113 (T): CB 69.090 69.090 69.107 -0.017 RESID 113 (T): H 8.150 8.150 8.211 -0.061 RESID 114 (K): N 125.770 125.770 127.064 -1.294 RESID 114 (K): CA 54.157 54.157 56.808 -2.651 RESID 114 (K): CB 32.820 32.820 31.367 1.453 RESID 114 (K): H 8.290 8.290 8.682 -0.392 RESID 115 (P): HA 4.350 4.350 4.443 -0.093 RESID 115 (P): C 176.679 176.679 176.057 0.622 RESID 115 (P): CA 62.960 62.960 63.220 -0.260 RESID 115 (P): CB 31.860 31.860 32.370 -0.509 RESID 116 (K): N 123.818 123.818 121.976 1.842 RESID 116 (K): CA 54.338 54.338 54.640 -0.302 RESID 116 (K): CB 32.913 32.913 33.058 -0.145 RESID 116 (K): H 8.441 8.441 8.356 0.085 RESID 117 (P): HA 4.403 4.403 4.399 0.004 RESID 117 (P): C 177.038 177.038 177.215 -0.177 RESID 117 (P): CA 63.360 63.360 63.319 0.041 RESID 117 (P): CB 32.060 32.060 32.304 -0.244 RESID 118 (Q): N 121.596 121.596 120.803 0.793 RESID 118 (Q): HA 4.270 4.270 4.207 0.063 RESID 118 (Q): C 175.963 175.963 175.867 0.096 RESID 118 (Q): CA 55.916 55.916 56.138 -0.222 RESID 118 (Q): CB 29.743 29.743 28.038 1.706 RESID 118 (Q): H 8.510 8.510 8.325 0.185 RESID 119 (A): N 126.073 126.073 122.330 3.743 RESID 119 (A): HA 4.270 4.270 4.009 0.261 RESID 119 (A): C 177.921 177.921 176.562 1.359 RESID 119 (A): CA 52.765 52.765 52.149 0.616 RESID 119 (A): CB 19.501 19.501 18.363 1.138 RESID 119 (A): H 8.389 8.389 7.639 0.750 RESID 120 (E): N 121.107 121.107 120.481 0.626 RESID 120 (E): HA 4.260 4.260 4.160 0.100 RESID 120 (E): C 176.819 176.819 174.744 2.075 RESID 120 (E): CA 56.680 56.680 56.600 0.080 RESID 120 (E): CB 30.482 30.482 29.878 0.604 RESID 120 (E): H 8.441 8.441 8.646 -0.205 RESID 121 (S): N 117.791 117.791 115.575 2.216 RESID 121 (S): HA 4.410 4.410 4.662 -0.252 RESID 121 (S): C 174.892 174.892 174.338 0.554 RESID 121 (S): CA 58.548 58.548 57.508 1.040 RESID 121 (S): CB 63.668 63.668 64.472 -0.804 RESID 121 (S): H 8.379 8.379 8.141 0.238 RESID 122 (K): N 123.955 123.955 121.821 2.134 RESID 122 (K): CA 56.474 56.474 57.826 -1.352 RESID 122 (K): CB 33.335 33.335 32.516 0.819 RESID 122 (K): H 8.329 8.329 8.422 -0.093 RESID 125 (K): HA 4.310 4.310 4.514 -0.204 RESID 125 (K): C 176.721 176.721 176.310 0.411 RESID 125 (K): CA 56.580 56.580 55.858 0.722 RESID 125 (K): CB 32.810 32.810 33.913 -1.103 RESID 126 (K): N 122.569 122.569 120.909 1.660 RESID 126 (K): HA 4.320 4.320 4.166 0.154 RESID 126 (K): C 176.512 176.512 176.601 -0.089 RESID 126 (K): CA 56.440 56.440 57.557 -1.117 RESID 126 (K): CB 33.057 33.057 32.695 0.362 RESID 126 (K): H 8.169 8.169 8.550 -0.381 RESID 127 (E): N 123.450 123.450 114.371 9.079 RESID 127 (E): HA 4.310 4.310 4.128 0.182 RESID 127 (E): C 176.800 176.800 176.183 0.617 RESID 127 (E): CA 56.474 56.474 56.688 -0.214 RESID 127 (E): CB 30.620 30.620 27.492 3.128 RESID 127 (E): H 8.459 8.459 8.368 0.091 RESID 128 (G): N 110.800 110.800 106.848 3.952 RESID 128 (G): CA 45.300 45.300 45.505 -0.205 RESID 128 (G): H 8.440 8.440 8.264 0.176 RESID 129 (K): HA 4.270 4.270 4.491 -0.221 RESID 129 (K): C 176.516 176.516 175.262 1.254 RESID 129 (K): CA 56.480 56.480 55.567 0.913 RESID 129 (K): CB 32.860 32.860 32.117 0.743 RESID 130 (K): N 124.071 124.071 124.881 -0.810 RESID 130 (K): HA 4.270 4.270 4.344 -0.074 RESID 130 (K): C 176.545 176.545 175.977 0.568 RESID 130 (K): CA 56.495 56.495 56.658 -0.163 RESID 130 (K): CB 33.020 33.020 33.528 -0.507 RESID 130 (K): H 8.409 8.409 8.598 -0.189 RESID 131 (Q): N 122.710 122.710 123.118 -0.408 RESID 131 (Q): HA 4.440 4.440 4.107 0.333 RESID 131 (Q): C 175.866 175.866 174.937 0.929 RESID 131 (Q): CA 56.016 56.016 56.197 -0.181 RESID 131 (Q): CB 29.663 29.663 28.886 0.777 RESID 131 (Q): H 8.467 8.467 8.612 -0.145 RESID 132 (E): N 123.586 123.586 121.588 1.998 RESID 132 (E): HA 4.250 4.250 4.246 0.004 RESID 132 (E): C 176.354 176.354 176.658 -0.304 RESID 132 (E): CA 56.537 56.537 56.555 -0.018 RESID 132 (E): CB 30.614 30.614 30.150 0.464 RESID 132 (E): H 8.490 8.490 8.447 0.043 RESID 133 (K): N 123.918 123.918 125.225 -1.307 RESID 133 (K): HA 4.280 4.280 4.367 -0.087 RESID 133 (K): C 176.232 176.232 176.169 0.063 RESID 133 (K): CA 56.311 56.311 55.783 0.528 RESID 133 (K): CB 33.137 33.137 33.350 -0.213 RESID 133 (K): H 8.373 8.373 8.434 -0.061 RESID 134 (M): N 122.994 122.994 126.322 -3.328 RESID 134 (M): HA 4.480 4.480 4.419 0.061 RESID 134 (M): C 175.946 175.946 175.480 0.466 RESID 134 (M): CA 55.563 55.563 55.034 0.529 RESID 134 (M): CB 32.010 32.010 33.141 -1.131 RESID 134 (M): H 8.436 8.436 8.686 -0.250 RESID 135 (L): N 124.454 124.454 130.076 -5.622 RESID 135 (L): HA 4.380 4.380 4.457 -0.077 RESID 135 (L): C 176.158 176.158 176.551 -0.393 RESID 135 (L): CA 55.225 55.225 54.695 0.530 RESID 135 (L): CB 42.654 42.654 42.174 0.480 RESID 135 (L): H 8.285 8.285 8.452 -0.167 N HA C CA CB H RESID 6 (P): ----- -0.157 0.255 0.464 -0.243 ----- RESID 7 (E): 2.608 -0.082 0.406 0.916 3.594 -0.100 RESID 8 (K): -1.088 0.128 -0.096 -0.201 0.365 0.438 RESID 9 (K): 0.626 -0.146 -0.189 0.834 -0.003 0.131 RESID 10 (V): 2.302 -0.244 0.615 0.271 -0.058 -0.067 RESID 11 (K): 0.410 -0.237 -0.921 0.206 1.174 -0.110 RESID 12 (K): 2.041 0.199 0.482 -0.889 0.826 -0.094 RESID 13 (S): 4.547 0.207 1.842 -0.651 1.205 0.117 RESID 14 (D): 4.367 -0.027 -1.579 -0.166 -0.749 0.234 RESID 15 (C): -4.902 0.513 0.103 -4.891 16.131 -0.913 RESID 16 (G): 7.135 ----- 0.394 -0.403 ----- 0.526 RESID 17 (E): -0.974 -0.186 0.966 0.514 -0.780 -0.099 RESID 18 (W): 2.004 -0.128 -0.309 0.541 1.362 0.029 RESID 19 (Q): 1.235 0.088 0.469 -0.628 0.045 0.299 RESID 20 (W): -1.417 0.482 0.836 0.049 2.067 0.016 RESID 21 (S): 2.608 -0.378 -0.241 -0.634 1.191 0.587 RESID 22 (V): -2.952 -0.215 -0.557 0.453 0.157 -0.025 RESID 23 (C): -4.535 -0.086 -2.325 -3.021 16.793 -0.147 RESID 24 (V): 4.658 -0.115 ----- -1.084 1.028 -0.064 RESID 25 (P): ----- -0.149 0.181 -0.716 -0.779 ----- RESID 26 (T): 5.127 -0.573 0.483 3.942 -0.949 0.720 RESID 27 (S): 1.078 0.393 -0.340 -2.056 1.739 0.550 RESID 28 (G): 0.141 ----- -0.050 1.024 ----- -0.262 RESID 29 (D): -1.859 0.511 0.183 -1.756 1.821 -0.248 RESID 30 (C): -3.419 -0.450 -2.687 -3.075 21.448 -0.374 RESID 31 (G): -0.869 ----- 1.156 0.328 ----- 1.148 RESID 32 (L): 1.288 -0.325 0.305 1.643 1.333 0.323 RESID 33 (G): -0.384 ----- 1.341 1.396 ----- -0.328 RESID 34 (T): 0.907 0.054 0.459 -0.149 0.289 -0.485 RESID 35 (R): 0.062 0.237 0.082 -1.316 -0.460 -0.190 RESID 36 (E): -2.600 -0.085 1.099 0.260 -0.671 0.039 RESID 37 (G): 5.926 ----- 0.462 0.089 ----- 0.307 RESID 38 (T): 0.306 0.057 -0.107 -0.479 0.599 0.109 RESID 39 (R): -3.607 0.079 1.057 -0.466 -0.773 -0.858 RESID 40 (T): -3.165 -0.931 -0.843 0.467 0.114 -0.023 RESID 41 (G): 2.546 ----- -0.218 2.177 ----- -0.247 RESID 42 (A): 8.364 -0.164 0.770 0.761 0.215 0.471 RESID 43 (E): 0.116 -0.001 -0.038 -0.875 0.466 0.784 RESID 44 (C): 4.624 ----- 0.389 -3.177 15.929 0.005 RESID 45 (K): 7.464 0.030 0.194 1.211 -0.988 0.644 RESID 46 (Q): 0.122 0.121 -0.246 0.390 -0.336 -0.516 RESID 47 (T): -5.200 0.001 0.617 -0.261 -0.859 -0.363 RESID 48 (M): -4.736 0.232 0.535 0.629 -0.022 -1.011 RESID 49 (K): -0.250 -0.298 -0.728 0.654 -0.973 -0.590 RESID 50 (T): -1.662 0.111 -0.034 0.332 0.555 0.110 RESID 51 (Q): -0.423 -0.047 0.131 -0.535 1.735 -0.105 RESID 52 (R): 3.094 -0.068 -0.524 0.421 -0.143 0.103 RESID 53 (C): -2.892 -0.500 -2.982 -2.756 17.529 -0.195 RESID 54 (K): -3.312 0.259 0.267 0.541 1.664 0.025 RESID 55 (I): 1.038 0.158 ----- -0.714 2.677 0.161 RESID 56 (P): ----- -0.161 0.929 1.511 2.220 ----- RESID 57 (C): -1.025 -0.328 0.606 -2.927 17.655 0.745 RESID 58 (N): 0.304 -0.026 -0.145 0.532 -0.908 0.906 RESID 59 (W): -3.419 -0.003 0.040 0.780 0.158 -0.405 RESID 60 (K): -3.422 -0.421 -0.386 1.148 0.089 -0.720 RESID 61 (K): -2.695 -0.158 1.417 0.836 -0.372 -0.582 RESID 62 (Q): 1.645 -0.021 1.258 1.196 -1.273 -0.001 RESID 63 (F): -3.431 0.371 -0.545 -0.736 0.976 -0.430 RESID 64 (G): -2.327 ----- 1.119 -0.203 ----- -0.191 RESID 65 (A): -0.866 -0.259 1.659 1.194 -0.211 0.230 RESID 66 (E): -1.654 -0.276 -1.004 1.008 -0.177 0.244 RESID 67 (C): 0.388 -0.243 -2.651 -5.929 12.931 -0.201 RESID 68 (K): 0.136 -0.132 -0.337 -1.461 -0.398 -0.727 RESID 69 (Y): -0.750 -0.557 -0.860 0.516 0.496 -0.135 RESID 70 (Q): -2.990 -0.091 0.790 0.109 -1.418 -0.414 RESID 71 (F): 2.836 -0.053 2.028 2.876 1.917 0.774 RESID 72 (Q): -2.020 -0.145 1.548 -0.306 -1.668 -0.504 RESID 73 (A): -2.968 0.052 1.475 0.567 1.105 -0.501 RESID 74 (W): -1.453 -0.490 2.507 2.923 0.880 -0.264 RESID 75 (G): -0.031 ----- 4.585 -0.282 ----- 1.004 RESID 76 (E): -9.039 -0.226 2.212 0.094 -0.527 0.214 RESID 77 (C): -1.520 -0.080 0.304 -2.170 15.296 0.013 RESID 78 (D): 8.334 -1.363 -0.212 -0.268 -0.385 -0.439 RESID 79 (L): 1.296 -0.005 0.668 -0.177 -0.218 0.142 RESID 80 (N): -0.048 -0.034 0.454 0.776 0.230 0.428 RESID 81 (T): -2.101 -0.227 -0.167 0.726 1.368 -0.028 RESID 82 (A): 0.579 -0.205 1.031 0.141 -0.422 0.339 RESID 83 (L): 1.917 -0.030 1.963 0.960 0.294 0.035 RESID 84 (K): 0.553 0.225 0.626 -0.230 0.169 0.048 RESID 85 (T): -3.360 0.411 0.530 0.498 1.411 0.581 RESID 86 (R): -0.001 ----- -0.407 1.481 -1.185 0.066 RESID 87 (T): -3.088 -0.159 0.587 -0.035 -0.660 0.353 RESID 88 (G): 1.949 ----- -0.444 0.235 ----- 0.410 RESID 89 (S): -1.528 0.183 1.325 -0.410 -0.503 -0.674 RESID 90 (L): 0.704 -0.300 -0.196 1.713 1.764 0.535 RESID 91 (K): 1.152 0.122 -0.842 -2.100 0.281 0.557 RESID 92 (R): -0.106 -0.358 -0.606 1.605 -0.806 0.013 RESID 93 (A): 2.014 0.363 1.311 -0.434 0.897 0.015 RESID 94 (L): 0.403 -0.400 -1.155 1.621 -0.452 0.210 RESID 95 (H): -2.645 0.016 -0.253 -1.756 -2.154 0.013 RESID 96 (N): 0.436 -0.153 1.266 0.743 -0.677 0.381 RESID 97 (A): -0.136 -0.213 1.819 0.718 -0.643 0.585 RESID 98 (E): -2.414 -0.211 0.658 0.942 0.178 0.267 RESID 99 (C): -0.054 0.115 0.136 -4.135 14.344 -0.643 RESID 100 (Q): -0.403 -0.138 2.708 1.020 -0.150 0.152 RESID 101 (K): 5.204 0.071 0.263 1.875 0.046 0.637 RESID 102 (T): 2.152 0.144 -0.218 0.032 0.879 0.394 RESID 103 (V): -2.019 -0.073 0.364 -0.141 0.278 -0.933 RESID 104 (T): -0.789 0.204 0.446 0.565 1.117 0.123 RESID 105 (I): -3.587 0.044 0.732 -0.750 -0.220 0.286 RESID 106 (S): -6.027 -1.791 0.152 -0.174 1.604 0.094 RESID 107 (K): -0.452 ----- ----- 0.441 0.369 0.089 RESID 108 (P): ----- 0.322 0.863 0.281 1.497 ----- RESID 109 (C): -5.445 -0.097 -1.756 -2.692 15.757 -0.021 RESID 110 (G): -0.567 ----- -0.299 0.524 ----- -0.241 RESID 111 (K): -1.175 -0.127 -0.292 0.561 0.805 0.031 RESID 112 (L): -0.913 -0.216 0.173 1.315 -0.024 -0.076 RESID 113 (T): 5.566 -0.025 -0.263 -0.586 -0.017 -0.061 RESID 114 (K): -1.294 ----- ----- -2.651 1.453 -0.392 RESID 115 (P): ----- -0.093 0.622 -0.260 -0.509 ----- RESID 116 (K): 1.842 ----- ----- -0.302 -0.145 0.085 RESID 117 (P): ----- 0.004 -0.177 0.041 -0.244 ----- RESID 118 (Q): 0.793 0.063 0.096 -0.222 1.706 0.185 RESID 119 (A): 3.743 0.261 1.359 0.616 1.138 0.750 RESID 120 (E): 0.626 0.100 2.075 0.080 0.604 -0.205 RESID 121 (S): 2.216 -0.252 0.554 1.040 -0.804 0.238 RESID 122 (K): 2.134 ----- ----- -1.352 0.819 -0.093 RESID 125 (K): ----- -0.204 0.411 0.722 -1.103 ----- RESID 126 (K): 1.660 0.154 -0.089 -1.117 0.362 -0.381 RESID 127 (E): 9.079 0.182 0.617 -0.214 3.128 0.091 RESID 128 (G): 3.952 ----- ----- -0.205 ----- 0.176 RESID 129 (K): ----- -0.221 1.254 0.913 0.743 ----- RESID 130 (K): -0.810 -0.074 0.568 -0.163 -0.507 -0.189 RESID 131 (Q): -0.408 0.333 0.929 -0.181 0.777 -0.145 RESID 132 (E): 1.998 0.004 -0.304 -0.018 0.464 0.043 RESID 133 (K): -1.307 -0.087 0.063 0.528 -0.213 -0.061 RESID 134 (M): -3.328 0.061 0.466 0.529 -1.131 -0.250 RESID 135 (L): -5.622 -0.077 -0.393 0.530 0.480 -0.167 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 121 Average Difference: -0.044 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 127 Average Difference: 0.083 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 121 Average Difference: -0.303 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 129 Average Difference: 0.048 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 4.916 ppm Count: 118 Average Difference: -1.646 +/- 4.652 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 121 Average Difference: -0.024 +/- 0.414 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 120.026 1.714 RESID 2 (K): CA 56.298 56.298 55.857 0.441 RESID 2 (K): CB 33.384 33.384 33.718 -0.334 RESID 2 (K): H 8.229 8.229 8.453 -0.224 RESID 6 (P): HA 4.400 4.400 4.665 -0.265 RESID 6 (P): C 176.964 176.964 176.274 0.690 RESID 6 (P): CA 63.200 63.200 62.943 0.257 RESID 6 (P): CB 32.100 32.100 32.276 -0.176 RESID 7 (E): N 122.285 122.285 119.760 2.525 RESID 7 (E): HA 4.260 4.260 4.432 -0.172 RESID 7 (E): C 176.226 176.226 176.812 -0.586 RESID 7 (E): CA 56.493 56.493 55.697 0.796 RESID 7 (E): CB 30.610 30.610 29.859 0.751 RESID 7 (E): H 8.551 8.551 8.375 0.176 RESID 8 (K): N 122.572 122.572 124.798 -2.226 RESID 8 (K): HA 4.310 4.310 4.115 0.195 RESID 8 (K): C 176.541 176.541 176.481 0.060 RESID 8 (K): CA 56.440 56.440 56.938 -0.498 RESID 8 (K): CB 33.195 33.195 32.716 0.479 RESID 8 (K): H 8.346 8.346 8.797 -0.451 RESID 9 (K): N 123.843 123.843 117.016 6.827 RESID 9 (K): HA 4.330 4.330 3.983 0.347 RESID 9 (K): C 176.390 176.390 174.786 1.604 RESID 9 (K): CA 56.537 56.537 56.801 -0.264 RESID 9 (K): CB 33.160 33.160 32.512 0.648 RESID 9 (K): H 8.505 8.505 8.021 0.484 RESID 10 (V): N 123.043 123.043 122.883 0.160 RESID 10 (V): HA 4.080 4.080 4.354 -0.274 RESID 10 (V): C 175.887 175.887 175.738 0.149 RESID 10 (V): CA 62.159 62.159 60.528 1.631 RESID 10 (V): CB 33.080 33.080 34.612 -1.532 RESID 10 (V): H 8.206 8.206 8.267 -0.061 RESID 11 (K): N 126.952 126.952 127.148 -0.196 RESID 11 (K): HA 4.320 4.320 4.437 -0.117 RESID 11 (K): C 176.257 176.257 175.230 1.027 RESID 11 (K): CA 56.085 56.085 55.745 0.340 RESID 11 (K): CB 33.320 33.320 31.202 2.118 RESID 11 (K): H 8.433 8.433 8.674 -0.241 RESID 12 (K): N 125.023 125.023 120.521 4.502 RESID 12 (K): HA 4.260 4.260 4.508 -0.248 RESID 12 (K): C 176.306 176.306 175.770 0.536 RESID 12 (K): CA 56.605 56.605 55.569 1.036 RESID 12 (K): CB 33.443 33.443 35.443 -2.000 RESID 12 (K): H 8.446 8.446 7.787 0.659 RESID 13 (S): N 117.836 117.836 119.092 -1.256 RESID 13 (S): HA 4.460 4.460 4.468 -0.008 RESID 13 (S): C 174.456 174.456 173.944 0.512 RESID 13 (S): CA 57.950 57.950 58.256 -0.306 RESID 13 (S): CB 64.048 64.048 63.120 0.928 RESID 13 (S): H 8.353 8.353 8.730 -0.377 RESID 14 (D): N 124.256 124.256 125.944 -1.688 RESID 14 (D): HA 4.570 4.570 4.665 -0.095 RESID 14 (D): C 175.559 175.559 175.700 -0.141 RESID 14 (D): CA 54.045 54.045 53.532 0.513 RESID 14 (D): CB 41.037 41.037 41.781 -0.744 RESID 14 (D): H 8.479 8.479 8.060 0.419 RESID 15 (C): N 117.954 117.954 125.778 -7.824 RESID 15 (C): HA 4.650 4.650 4.185 0.465 RESID 15 (C): C 175.354 175.354 173.535 1.819 RESID 15 (C): CA 55.413 55.413 58.942 -3.529 RESID 15 (C): CB 43.497 43.497 26.775 16.722 RESID 15 (C): H 7.901 7.901 8.910 -1.009 RESID 16 (G): N 112.694 112.694 115.159 -2.465 RESID 16 (G): C 172.300 172.300 172.131 0.169 RESID 16 (G): CA 44.224 44.224 44.944 -0.720 RESID 16 (G): H 8.447 8.447 7.756 0.691 RESID 17 (E): N 118.500 118.500 119.408 -0.908 RESID 17 (E): HA 4.090 4.090 4.103 -0.013 RESID 17 (E): C 177.571 177.571 176.819 0.752 RESID 17 (E): CA 55.900 55.900 55.432 0.468 RESID 17 (E): CB 30.500 30.500 30.774 -0.274 RESID 17 (E): H 8.250 8.250 8.452 -0.202 RESID 18 (W): N 122.718 122.718 121.134 1.584 RESID 18 (W): HA 4.040 4.040 4.503 -0.463 RESID 18 (W): C 176.310 176.310 177.029 -0.719 RESID 18 (W): CA 58.515 58.515 58.054 0.461 RESID 18 (W): CB 30.365 30.365 29.410 0.955 RESID 18 (W): H 8.319 8.319 8.351 -0.032 RESID 19 (Q): N 123.305 123.305 122.784 0.521 RESID 19 (Q): HA 4.530 4.530 4.652 -0.122 RESID 19 (Q): C 175.571 175.571 175.039 0.532 RESID 19 (Q): CA 54.186 54.186 54.755 -0.569 RESID 19 (Q): CB 29.897 29.897 30.275 -0.378 RESID 19 (Q): H 9.140 9.140 9.085 0.055 RESID 20 (W): N 125.311 125.311 125.765 -0.454 RESID 20 (W): HA 5.290 5.290 4.824 0.466 RESID 20 (W): C 177.596 177.596 176.726 0.870 RESID 20 (W): CA 56.651 56.651 56.934 -0.283 RESID 20 (W): CB 32.720 32.720 30.989 1.730 RESID 20 (W): H 8.783 8.783 8.800 -0.017 RESID 21 (S): N 120.041 120.041 116.340 3.701 RESID 21 (S): HA 4.440 4.440 4.866 -0.426 RESID 21 (S): C 173.795 173.795 173.920 -0.125 RESID 21 (S): CA 57.292 57.292 57.542 -0.250 RESID 21 (S): CB 65.435 65.435 64.209 1.226 RESID 21 (S): H 9.173 9.173 8.901 0.272 RESID 22 (V): N 115.336 115.336 117.004 -1.668 RESID 22 (V): HA 4.130 4.130 4.423 -0.293 RESID 22 (V): C 175.183 175.183 175.385 -0.202 RESID 22 (V): CA 62.008 62.008 61.148 0.860 RESID 22 (V): CB 32.859 32.859 33.526 -0.667 RESID 22 (V): H 8.099 8.099 8.197 -0.098 RESID 23 (C): N 122.154 122.154 123.176 -1.022 RESID 23 (C): HA 4.330 4.330 4.565 -0.235 RESID 23 (C): C 173.335 173.335 175.117 -1.782 RESID 23 (C): CA 56.598 56.598 58.241 -1.643 RESID 23 (C): CB 42.166 42.166 25.302 16.864 RESID 23 (C): H 8.433 8.433 8.479 -0.046 RESID 24 (V): N 133.008 133.008 122.853 10.155 RESID 24 (V): HA 4.260 4.260 4.651 -0.391 RESID 24 (V): CA 59.409 59.409 59.025 0.384 RESID 24 (V): CB 33.572 33.572 33.074 0.498 RESID 24 (V): H 8.790 8.790 7.926 0.864 RESID 25 (P): HA 4.380 4.380 4.364 0.016 RESID 25 (P): C 176.853 176.853 176.752 0.101 RESID 25 (P): CA 62.700 62.700 64.460 -1.760 RESID 25 (P): CB 31.600 31.600 31.959 -0.359 RESID 26 (T): N 121.729 121.729 107.060 14.669 RESID 26 (T): HA 3.970 3.970 4.077 -0.107 RESID 26 (T): C 174.891 174.891 174.054 0.837 RESID 26 (T): CA 65.598 65.598 63.329 2.269 RESID 26 (T): CB 69.136 69.136 68.160 0.976 RESID 26 (T): H 9.199 9.199 8.356 0.843 RESID 27 (S): N 115.495 115.495 114.025 1.470 RESID 27 (S): HA 4.590 4.590 4.685 -0.095 RESID 27 (S): C 173.700 173.700 173.479 0.221 RESID 27 (S): CA 57.326 57.326 56.745 0.581 RESID 27 (S): CB 64.749 64.749 64.659 0.090 RESID 27 (S): H 8.676 8.676 7.814 0.862 RESID 28 (G): N 111.492 111.492 106.694 4.798 RESID 28 (G): C 173.803 173.803 174.475 -0.672 RESID 28 (G): CA 45.965 45.965 45.894 0.071 RESID 28 (G): H 8.482 8.482 8.260 0.222 RESID 29 (D): N 118.893 118.893 121.877 -2.984 RESID 29 (D): HA 4.750 4.750 4.699 0.051 RESID 29 (D): C 175.806 175.806 175.510 0.296 RESID 29 (D): CA 53.476 53.476 52.735 0.741 RESID 29 (D): CB 42.140 42.140 38.329 3.811 RESID 29 (D): H 8.412 8.412 8.053 0.358 RESID 30 (C): N 113.937 113.937 118.136 -4.199 RESID 30 (C): HA 3.840 3.840 4.185 -0.345 RESID 30 (C): C 170.767 170.767 174.417 -3.650 RESID 30 (C): CA 56.060 56.060 58.661 -2.601 RESID 30 (C): CB 47.900 47.900 26.979 20.921 RESID 30 (C): H 7.983 7.983 8.257 -0.274 RESID 31 (G): N 110.972 110.972 108.304 2.668 RESID 31 (G): C 173.804 173.804 172.684 1.120 RESID 31 (G): CA 44.043 44.043 44.349 -0.306 RESID 31 (G): H 9.376 9.376 7.938 1.438 RESID 32 (L): N 123.077 123.077 121.177 1.900 RESID 32 (L): HA 4.440 4.440 4.565 -0.125 RESID 32 (L): C 177.802 177.802 176.144 1.658 RESID 32 (L): CA 55.904 55.904 54.155 1.749 RESID 32 (L): CB 42.825 42.825 43.583 -0.758 RESID 32 (L): H 8.493 8.493 8.326 0.167 RESID 33 (G): N 110.436 110.436 112.640 -2.204 RESID 33 (G): C 174.279 174.279 173.013 1.266 RESID 33 (G): CA 45.930 45.930 44.442 1.488 RESID 33 (G): H 8.658 8.658 8.255 0.403 RESID 34 (T): N 113.118 113.118 115.066 -1.948 RESID 34 (T): HA 5.166 5.166 4.966 0.200 RESID 34 (T): C 173.246 173.246 173.173 0.073 RESID 34 (T): CA 60.776 60.776 61.885 -1.109 RESID 34 (T): CB 72.892 72.892 72.196 0.696 RESID 34 (T): H 8.040 8.040 7.899 0.141 RESID 35 (R): N 120.371 120.371 122.428 -2.057 RESID 35 (R): HA 4.980 4.980 4.903 0.077 RESID 35 (R): C 173.802 173.802 173.621 0.181 RESID 35 (R): CA 54.100 54.100 54.667 -0.567 RESID 35 (R): CB 33.790 33.790 34.084 -0.293 RESID 35 (R): H 9.104 9.104 9.273 -0.169 RESID 36 (E): N 122.259 122.259 122.496 -0.237 RESID 36 (E): HA 5.160 5.160 5.072 0.088 RESID 36 (E): C 175.960 175.960 175.750 0.210 RESID 36 (E): CA 55.209 55.209 55.101 0.108 RESID 36 (E): CB 32.652 32.652 33.018 -0.366 RESID 36 (E): H 8.750 8.750 8.771 -0.021 RESID 37 (G): N 116.895 116.895 110.936 5.959 RESID 37 (G): C 173.097 173.097 172.584 0.513 RESID 37 (G): CA 44.195 44.195 43.473 0.722 RESID 37 (G): H 9.479 9.479 9.069 0.410 RESID 38 (T): N 114.848 114.848 112.961 1.887 RESID 38 (T): HA 5.540 5.540 5.435 0.105 RESID 38 (T): C 173.004 173.004 172.759 0.245 RESID 38 (T): CA 59.751 59.751 60.109 -0.358 RESID 38 (T): CB 72.666 72.666 72.511 0.155 RESID 38 (T): H 8.485 8.485 8.474 0.011 RESID 39 (R): N 119.072 119.072 122.170 -3.098 RESID 39 (R): HA 4.640 4.640 4.455 0.185 RESID 39 (R): C 174.649 174.649 173.978 0.671 RESID 39 (R): CA 54.587 54.587 54.974 -0.386 RESID 39 (R): CB 33.285 33.285 33.048 0.237 RESID 39 (R): H 8.231 8.231 9.035 -0.804 RESID 40 (T): N 111.009 111.009 114.706 -3.697 RESID 40 (T): HA 4.440 4.440 4.719 -0.279 RESID 40 (T): C 173.890 173.890 172.977 0.913 RESID 40 (T): CA 60.431 60.431 59.663 0.768 RESID 40 (T): CB 71.163 71.163 71.995 -0.832 RESID 40 (T): H 8.097 8.097 8.151 -0.054 RESID 41 (G): N 110.094 110.094 107.453 2.641 RESID 41 (G): C 174.489 174.489 173.121 1.368 RESID 41 (G): CA 45.487 45.487 44.650 0.837 RESID 41 (G): H 8.146 8.146 8.154 -0.008 RESID 42 (A): N 130.030 130.030 122.084 7.946 RESID 42 (A): HA 4.150 4.150 4.119 0.031 RESID 42 (A): C 179.063 179.063 178.147 0.916 RESID 42 (A): CA 54.737 54.737 54.540 0.197 RESID 42 (A): CB 19.258 19.258 18.814 0.444 RESID 42 (A): H 8.844 8.844 8.574 0.270 RESID 43 (E): N 116.721 116.721 116.114 0.607 RESID 43 (E): HA 4.350 4.350 4.302 0.048 RESID 43 (E): C 175.825 175.825 175.474 0.351 RESID 43 (E): CA 54.964 54.964 55.638 -0.673 RESID 43 (E): CB 29.372 29.372 28.794 0.578 RESID 43 (E): H 9.070 9.070 8.178 0.892 RESID 44 (C): N 120.031 120.031 117.876 2.155 RESID 44 (C): C 174.887 174.887 175.492 -0.605 RESID 44 (C): CA 55.287 55.287 58.873 -3.586 RESID 44 (C): CB 41.215 41.215 25.181 16.034 RESID 44 (C): H 7.427 7.427 7.650 -0.223 RESID 45 (K): N 127.192 127.192 121.926 5.266 RESID 45 (K): HA 4.220 4.220 4.231 -0.011 RESID 45 (K): C 176.464 176.464 176.434 0.030 RESID 45 (K): CA 57.793 57.793 56.340 1.453 RESID 45 (K): CB 32.251 32.251 33.131 -0.880 RESID 45 (K): H 8.655 8.655 8.243 0.412 RESID 46 (Q): N 119.454 119.454 117.176 2.278 RESID 46 (Q): HA 4.690 4.690 4.095 0.595 RESID 46 (Q): C 175.524 175.524 174.481 1.043 RESID 46 (Q): CA 55.759 55.759 56.372 -0.613 RESID 46 (Q): CB 29.672 29.672 27.500 2.172 RESID 46 (Q): H 7.831 7.831 7.945 -0.114 RESID 47 (T): N 116.122 116.122 119.052 -2.930 RESID 47 (T): HA 4.701 4.701 4.582 0.119 RESID 47 (T): C 173.458 173.458 173.206 0.252 RESID 47 (T): CA 61.693 61.693 62.716 -1.023 RESID 47 (T): CB 69.773 69.773 70.149 -0.376 RESID 47 (T): H 8.633 8.633 8.554 0.079 RESID 48 (M): N 121.378 121.378 126.135 -4.757 RESID 48 (M): HA 5.610 5.610 5.307 0.303 RESID 48 (M): C 174.850 174.850 174.262 0.588 RESID 48 (M): CA 55.321 55.321 54.434 0.887 RESID 48 (M): CB 36.529 36.529 36.723 -0.194 RESID 48 (M): H 7.838 7.838 8.815 -0.977 RESID 49 (K): N 123.748 123.748 125.140 -1.392 RESID 49 (K): HA 4.560 4.560 4.874 -0.314 RESID 49 (K): C 173.773 173.773 174.314 -0.541 RESID 49 (K): CA 55.899 55.899 54.759 1.140 RESID 49 (K): CB 36.032 36.032 36.258 -0.226 RESID 49 (K): H 8.539 8.539 8.957 -0.418 RESID 50 (T): N 117.276 117.276 117.150 0.126 RESID 50 (T): HA 5.330 5.330 5.286 0.044 RESID 50 (T): C 174.047 174.047 173.686 0.361 RESID 50 (T): CA 61.169 61.169 60.356 0.813 RESID 50 (T): CB 71.019 71.019 70.901 0.118 RESID 50 (T): H 8.416 8.416 8.233 0.183 RESID 51 (Q): N 123.996 123.996 124.322 -0.326 RESID 51 (Q): HA 4.680 4.680 4.702 -0.022 RESID 51 (Q): C 174.453 174.453 174.242 0.211 RESID 51 (Q): CA 54.079 54.079 54.254 -0.175 RESID 51 (Q): CB 34.352 34.352 32.801 1.551 RESID 51 (Q): H 9.034 9.034 9.338 -0.304 RESID 52 (R): N 124.759 124.759 124.921 -0.162 RESID 52 (R): HA 4.600 4.600 4.695 -0.095 RESID 52 (R): C 174.978 174.978 175.727 -0.749 RESID 52 (R): CA 56.600 56.600 55.663 0.937 RESID 52 (R): CB 30.812 30.812 30.744 0.068 RESID 52 (R): H 8.520 8.520 8.489 0.031 RESID 53 (C): N 120.158 120.158 124.190 -4.032 RESID 53 (C): HA 4.130 4.130 4.342 -0.212 RESID 53 (C): C 170.755 170.755 174.603 -3.848 RESID 53 (C): CA 54.574 54.574 59.404 -4.830 RESID 53 (C): CB 47.178 47.178 27.473 19.705 RESID 53 (C): H 8.167 8.167 8.389 -0.222 RESID 54 (K): N 120.283 120.283 121.983 -1.700 RESID 54 (K): HA 4.840 4.840 4.658 0.182 RESID 54 (K): C 175.166 175.166 175.114 0.052 RESID 54 (K): CA 55.611 55.611 55.586 0.025 RESID 54 (K): CB 36.066 36.066 33.404 2.662 RESID 54 (K): H 8.489 8.489 8.382 0.107 RESID 55 (I): N 126.794 126.794 127.773 -0.979 RESID 55 (I): HA 4.600 4.600 4.475 0.125 RESID 55 (I): CA 57.299 57.299 57.836 -0.537 RESID 55 (I): CB 41.759 41.759 38.789 2.970 RESID 55 (I): H 8.673 8.673 8.323 0.350 RESID 56 (P): HA 4.360 4.360 4.404 -0.044 RESID 56 (P): C 176.748 176.748 175.684 1.064 RESID 56 (P): CA 63.790 63.790 62.962 0.827 RESID 56 (P): CB 32.200 32.200 31.538 0.662 RESID 57 (C): N 121.411 121.411 124.724 -3.313 RESID 57 (C): HA 4.160 4.160 4.524 -0.364 RESID 57 (C): C 174.867 174.867 175.006 -0.139 RESID 57 (C): CA 54.490 54.490 57.920 -3.430 RESID 57 (C): CB 43.090 43.090 28.480 14.610 RESID 57 (C): H 8.782 8.782 8.384 0.398 RESID 58 (N): N 120.918 120.918 122.281 -1.363 RESID 58 (N): HA 4.620 4.620 4.434 0.186 RESID 58 (N): C 175.129 175.129 174.276 0.853 RESID 58 (N): CA 53.832 53.832 53.276 0.555 RESID 58 (N): CB 38.634 38.634 39.316 -0.683 RESID 58 (N): H 8.551 8.551 8.394 0.157 RESID 59 (W): N 121.791 121.791 121.686 0.105 RESID 59 (W): HA 4.604 4.604 4.591 0.013 RESID 59 (W): C 176.374 176.374 176.170 0.204 RESID 59 (W): CA 57.605 57.605 56.762 0.843 RESID 59 (W): CB 29.487 29.487 28.713 0.774 RESID 59 (W): H 8.010 8.010 7.753 0.257 RESID 60 (K): N 122.289 122.289 124.045 -1.756 RESID 60 (K): HA 4.070 4.070 4.507 -0.437 RESID 60 (K): C 176.685 176.685 176.505 0.180 RESID 60 (K): CA 56.926 56.926 55.146 1.780 RESID 60 (K): CB 32.877 32.877 33.750 -0.873 RESID 60 (K): H 7.751 7.751 8.419 -0.668 RESID 61 (K): N 121.691 121.691 122.374 -0.683 RESID 61 (K): HA 4.160 4.160 4.506 -0.346 RESID 61 (K): C 176.731 176.731 176.319 0.412 RESID 61 (K): CA 56.804 56.804 57.295 -0.491 RESID 61 (K): CB 32.910 32.910 32.732 0.178 RESID 61 (K): H 7.963 7.963 8.557 -0.594 RESID 62 (Q): N 120.611 120.611 122.279 -1.668 RESID 62 (Q): HA 4.240 4.240 4.529 -0.289 RESID 62 (Q): C 175.696 175.696 176.184 -0.488 RESID 62 (Q): CA 56.416 56.416 55.574 0.842 RESID 62 (Q): CB 29.722 29.722 28.755 0.967 RESID 62 (Q): H 8.177 8.177 8.868 -0.691 RESID 63 (F): N 119.964 119.964 121.202 -1.238 RESID 63 (F): HA 4.750 4.750 4.272 0.478 RESID 63 (F): C 175.958 175.958 175.692 0.266 RESID 63 (F): CA 57.339 57.339 59.909 -2.570 RESID 63 (F): CB 39.813 39.813 39.336 0.477 RESID 63 (F): H 7.990 7.990 8.297 -0.307 RESID 64 (G): N 110.674 110.674 103.854 6.820 RESID 64 (G): C 174.297 174.297 173.482 0.815 RESID 64 (G): CA 45.306 45.306 44.616 0.690 RESID 64 (G): H 8.427 8.427 8.109 0.318 RESID 65 (A): N 124.213 124.213 126.931 -2.718 RESID 65 (A): HA 4.260 4.260 4.224 0.036 RESID 65 (A): C 178.028 178.028 178.349 -0.321 RESID 65 (A): CA 53.400 53.400 54.250 -0.850 RESID 65 (A): CB 19.372 19.372 19.452 -0.080 RESID 65 (A): H 8.316 8.316 8.648 -0.332 RESID 66 (E): N 117.489 117.489 115.807 1.682 RESID 66 (E): HA 4.240 4.240 4.363 -0.123 RESID 66 (E): C 175.127 175.127 175.418 -0.291 RESID 66 (E): CA 57.205 57.205 55.682 1.523 RESID 66 (E): CB 29.924 29.924 30.344 -0.420 RESID 66 (E): H 8.697 8.697 8.467 0.230 RESID 67 (C): N 119.305 119.305 116.912 2.393 RESID 67 (C): HA 4.310 4.310 4.367 -0.057 RESID 67 (C): C 172.436 172.436 174.794 -2.358 RESID 67 (C): CA 53.300 53.300 58.264 -4.965 RESID 67 (C): CB 41.122 41.122 27.984 13.138 RESID 67 (C): H 7.758 7.758 7.701 0.057 RESID 68 (K): N 123.248 123.248 121.178 2.070 RESID 68 (K): HA 4.680 4.680 4.518 0.162 RESID 68 (K): C 174.804 174.804 174.361 0.443 RESID 68 (K): CA 54.009 54.009 55.165 -1.156 RESID 68 (K): CB 33.651 33.651 34.980 -1.329 RESID 68 (K): H 8.174 8.174 8.263 -0.089 RESID 69 (Y): N 122.635 122.635 122.696 -0.061 RESID 69 (Y): HA 4.410 4.410 5.398 -0.988 RESID 69 (Y): C 174.602 174.602 176.019 -1.417 RESID 69 (Y): CA 58.204 58.204 56.736 1.468 RESID 69 (Y): CB 42.100 42.100 40.410 1.690 RESID 69 (Y): H 8.769 8.769 8.620 0.149 RESID 70 (Q): N 120.984 120.984 123.518 -2.534 RESID 70 (Q): HA 4.590 4.590 4.757 -0.167 RESID 70 (Q): C 175.634 175.634 174.984 0.650 RESID 70 (Q): CA 54.108 54.108 54.264 -0.156 RESID 70 (Q): CB 29.900 29.900 31.943 -2.043 RESID 70 (Q): H 8.573 8.573 8.389 0.184 RESID 71 (F): N 127.389 127.389 120.843 6.546 RESID 71 (F): HA 4.970 4.970 5.643 -0.673 RESID 71 (F): C 177.149 177.149 175.557 1.592 RESID 71 (F): CA 58.976 58.976 55.899 3.077 RESID 71 (F): CB 40.837 40.837 40.329 0.508 RESID 71 (F): H 9.255 9.255 8.272 0.983 RESID 72 (Q): N 121.514 121.514 122.393 -0.879 RESID 72 (Q): HA 4.440 4.440 4.790 -0.350 RESID 72 (Q): C 176.721 176.721 174.114 2.607 RESID 72 (Q): CA 54.707 54.707 53.971 0.736 RESID 72 (Q): CB 29.983 29.983 32.419 -2.436 RESID 72 (Q): H 8.273 8.273 9.399 -1.126 RESID 73 (A): N 122.414 122.414 125.098 -2.684 RESID 73 (A): HA 4.220 4.220 4.628 -0.408 RESID 73 (A): C 178.776 178.776 176.883 1.893 RESID 73 (A): CA 52.751 52.751 51.236 1.515 RESID 73 (A): CB 19.559 19.559 19.039 0.520 RESID 73 (A): H 8.293 8.293 8.781 -0.488 RESID 74 (W): N 120.412 120.412 124.694 -4.282 RESID 74 (W): HA 4.260 4.260 4.784 -0.524 RESID 74 (W): C 178.290 178.290 175.709 2.581 RESID 74 (W): CA 58.982 58.982 56.089 2.893 RESID 74 (W): CB 30.633 30.633 30.103 0.530 RESID 74 (W): H 8.136 8.136 8.167 -0.031 RESID 75 (G): N 109.881 109.881 110.007 -0.126 RESID 75 (G): C 177.700 177.700 171.683 6.017 RESID 75 (G): CA 44.287 44.287 45.267 -0.980 RESID 75 (G): H 8.763 8.763 7.236 1.527 RESID 76 (E): N 116.900 116.900 124.935 -8.035 RESID 76 (E): HA 4.230 4.230 4.364 -0.134 RESID 76 (E): C 177.770 177.770 176.065 1.705 RESID 76 (E): CA 55.700 55.700 54.929 0.771 RESID 76 (E): CB 30.600 30.600 30.705 -0.105 RESID 76 (E): H 8.400 8.400 8.494 -0.094 RESID 77 (C): N 121.846 121.846 124.425 -2.579 RESID 77 (C): HA 4.150 4.150 4.151 -0.001 RESID 77 (C): C 174.117 174.117 173.744 0.373 RESID 77 (C): CA 56.706 56.706 59.069 -2.362 RESID 77 (C): CB 41.056 41.056 26.629 14.427 RESID 77 (C): H 8.980 8.980 8.943 0.037 RESID 78 (D): N 131.728 131.728 126.272 5.456 RESID 78 (D): HA 3.370 3.370 4.787 -1.417 RESID 78 (D): C 176.890 176.890 176.766 0.124 RESID 78 (D): CA 53.492 53.492 53.696 -0.204 RESID 78 (D): CB 41.819 41.819 42.528 -0.709 RESID 78 (D): H 8.279 8.279 8.681 -0.402 RESID 79 (L): N 127.191 127.191 127.377 -0.186 RESID 79 (L): HA 3.990 3.990 4.160 -0.170 RESID 79 (L): C 178.627 178.627 178.112 0.515 RESID 79 (L): CA 57.179 57.179 56.949 0.230 RESID 79 (L): CB 41.642 41.642 41.715 -0.073 RESID 79 (L): H 8.763 8.763 8.607 0.156 RESID 80 (N): N 116.238 116.238 117.598 -1.360 RESID 80 (N): HA 4.590 4.590 4.551 0.039 RESID 80 (N): C 176.905 176.905 176.401 0.504 RESID 80 (N): CA 55.800 55.800 55.519 0.281 RESID 80 (N): CB 39.151 39.151 38.740 0.411 RESID 80 (N): H 8.746 8.746 8.273 0.473 RESID 81 (T): N 108.459 108.459 113.881 -5.422 RESID 81 (T): HA 4.240 4.240 4.393 -0.153 RESID 81 (T): C 174.727 174.727 173.996 0.731 RESID 81 (T): CA 61.540 61.540 61.009 0.531 RESID 81 (T): CB 70.900 70.900 69.574 1.326 RESID 81 (T): H 7.666 7.666 7.974 -0.308 RESID 82 (A): N 122.870 122.870 121.551 1.319 RESID 82 (A): HA 3.820 3.820 4.039 -0.219 RESID 82 (A): C 176.506 176.506 175.311 1.195 RESID 82 (A): CA 53.603 53.603 53.487 0.116 RESID 82 (A): CB 17.013 17.013 16.929 0.084 RESID 82 (A): H 8.687 8.687 7.720 0.967 RESID 83 (L): N 117.374 117.374 115.274 2.100 RESID 83 (L): HA 5.031 5.031 5.003 0.028 RESID 83 (L): C 177.616 177.616 175.286 2.330 RESID 83 (L): CA 54.098 54.098 52.868 1.230 RESID 83 (L): CB 46.622 46.622 46.255 0.367 RESID 83 (L): H 7.353 7.353 7.464 -0.111 RESID 84 (K): N 122.053 122.053 119.542 2.511 RESID 84 (K): HA 4.940 4.940 4.594 0.346 RESID 84 (K): C 175.449 175.449 174.967 0.482 RESID 84 (K): CA 54.287 54.287 55.102 -0.815 RESID 84 (K): CB 36.060 36.060 36.091 -0.031 RESID 84 (K): H 9.043 9.043 8.959 0.084 RESID 85 (T): N 114.896 114.896 121.095 -6.199 RESID 85 (T): HA 5.820 5.820 5.211 0.609 RESID 85 (T): C 174.123 174.123 173.716 0.407 RESID 85 (T): CA 61.226 61.226 61.079 0.147 RESID 85 (T): CB 72.857 72.857 70.793 2.064 RESID 85 (T): H 9.011 9.011 7.991 1.020 RESID 86 (R): N 123.804 123.804 122.933 0.871 RESID 86 (R): C 173.792 173.792 174.560 -0.768 RESID 86 (R): CA 56.720 56.720 55.097 1.623 RESID 86 (R): CB 33.185 33.185 35.041 -1.856 RESID 86 (R): H 9.056 9.056 9.059 -0.003 RESID 87 (T): N 117.796 117.796 118.715 -0.919 RESID 87 (T): HA 5.270 5.270 5.754 -0.484 RESID 87 (T): C 173.939 173.939 173.703 0.236 RESID 87 (T): CA 61.003 61.003 61.061 -0.058 RESID 87 (T): CB 71.091 71.091 71.990 -0.899 RESID 87 (T): H 8.387 8.387 8.218 0.169 RESID 88 (G): N 112.501 112.501 110.675 1.826 RESID 88 (G): C 171.645 171.645 171.994 -0.349 RESID 88 (G): CA 44.657 44.657 44.168 0.489 RESID 88 (G): H 9.074 9.074 9.063 0.011 RESID 89 (S): N 115.802 115.802 114.898 0.904 RESID 89 (S): HA 5.260 5.260 5.145 0.115 RESID 89 (S): C 174.767 174.767 173.914 0.853 RESID 89 (S): CA 56.512 56.512 57.376 -0.864 RESID 89 (S): CB 65.434 65.434 67.413 -1.979 RESID 89 (S): H 8.217 8.217 8.147 0.070 RESID 90 (L): N 128.595 128.595 122.425 6.170 RESID 90 (L): HA 3.420 3.420 5.208 -1.788 RESID 90 (L): C 176.399 176.399 177.060 -0.661 RESID 90 (L): CA 56.558 56.558 54.717 1.841 RESID 90 (L): CB 43.006 43.006 41.190 1.816 RESID 90 (L): H 8.555 8.555 8.448 0.107 RESID 91 (K): N 128.646 128.646 125.329 3.317 RESID 91 (K): HA 4.330 4.330 4.296 0.034 RESID 91 (K): C 176.318 176.318 176.513 -0.195 RESID 91 (K): CA 56.103 56.103 57.520 -1.417 RESID 91 (K): CB 33.565 33.565 33.042 0.523 RESID 91 (K): H 9.065 9.065 8.807 0.258 RESID 92 (R): N 118.834 118.834 117.502 1.332 RESID 92 (R): HA 4.220 4.220 4.536 -0.316 RESID 92 (R): C 173.259 173.259 173.801 -0.542 RESID 92 (R): CA 56.259 56.259 54.958 1.301 RESID 92 (R): CB 32.623 32.623 32.035 0.588 RESID 92 (R): H 7.641 7.641 7.590 0.051 RESID 93 (A): N 127.574 127.574 124.712 2.862 RESID 93 (A): HA 4.870 4.870 4.705 0.165 RESID 93 (A): C 177.037 177.037 176.180 0.857 RESID 93 (A): CA 50.949 50.949 50.592 0.357 RESID 93 (A): CB 21.664 21.664 20.439 1.225 RESID 93 (A): H 8.451 8.451 8.329 0.122 RESID 94 (L): N 123.296 123.296 122.239 1.057 RESID 94 (L): HA 4.250 4.250 4.315 -0.065 RESID 94 (L): C 177.256 177.256 177.645 -0.389 RESID 94 (L): CA 55.137 55.137 54.189 0.948 RESID 94 (L): CB 42.697 42.697 43.304 -0.608 RESID 94 (L): H 8.654 8.654 8.144 0.510 RESID 95 (H): N 116.413 116.413 118.202 -1.789 RESID 95 (H): HA 4.430 4.430 4.542 -0.112 RESID 95 (H): C 174.801 174.801 175.318 -0.517 RESID 95 (H): CA 56.400 56.400 57.605 -1.205 RESID 95 (H): CB 28.218 28.218 30.172 -1.954 RESID 95 (H): H 8.642 8.642 8.445 0.197 RESID 96 (N): N 115.824 115.824 116.417 -0.593 RESID 96 (N): HA 4.450 4.450 4.822 -0.372 RESID 96 (N): C 175.026 175.026 174.047 0.979 RESID 96 (N): CA 53.692 53.692 53.037 0.655 RESID 96 (N): CB 38.056 38.056 37.569 0.487 RESID 96 (N): H 8.461 8.461 8.267 0.194 RESID 97 (A): N 122.558 122.558 122.198 0.360 RESID 97 (A): HA 4.130 4.130 4.314 -0.184 RESID 97 (A): C 177.337 177.337 175.200 2.137 RESID 97 (A): CA 53.430 53.430 51.766 1.664 RESID 97 (A): CB 20.204 20.204 20.545 -0.341 RESID 97 (A): H 7.791 7.791 7.503 0.288 RESID 98 (E): N 120.504 120.504 119.583 0.921 RESID 98 (E): HA 4.320 4.320 4.610 -0.290 RESID 98 (E): C 176.154 176.154 175.574 0.580 RESID 98 (E): CA 56.630 56.630 55.415 1.215 RESID 98 (E): CB 29.496 29.496 30.758 -1.262 RESID 98 (E): H 8.478 8.478 8.494 -0.016 RESID 99 (C): N 122.399 122.399 121.927 0.472 RESID 99 (C): HA 4.820 4.820 4.682 0.138 RESID 99 (C): C 174.711 174.711 174.698 0.013 RESID 99 (C): CA 53.985 53.985 58.029 -4.043 RESID 99 (C): CB 44.177 44.177 29.290 14.887 RESID 99 (C): H 7.978 7.978 8.629 -0.651 RESID 100 (Q): N 123.539 123.539 124.362 -0.823 RESID 100 (Q): HA 4.300 4.300 4.422 -0.122 RESID 100 (Q): C 178.317 178.317 177.304 1.013 RESID 100 (Q): CA 56.157 56.157 56.018 0.139 RESID 100 (Q): CB 29.303 29.303 29.489 -0.187 RESID 100 (Q): H 8.864 8.864 9.117 -0.253 RESID 101 (K): N 125.153 125.153 121.287 3.866 RESID 101 (K): HA 4.020 4.020 4.212 -0.192 RESID 101 (K): C 176.669 176.669 176.048 0.621 RESID 101 (K): CA 59.876 59.876 57.728 2.148 RESID 101 (K): CB 32.760 32.760 32.695 0.065 RESID 101 (K): H 9.063 9.063 8.579 0.484 RESID 102 (T): N 111.208 111.208 111.996 -0.788 RESID 102 (T): HA 5.260 5.260 5.098 0.162 RESID 102 (T): C 173.097 173.097 173.066 0.031 RESID 102 (T): CA 59.922 59.922 61.090 -1.168 RESID 102 (T): CB 71.788 71.788 71.265 0.523 RESID 102 (T): H 7.706 7.706 7.215 0.491 RESID 103 (V): N 117.395 117.395 121.656 -4.261 RESID 103 (V): HA 4.510 4.510 4.657 -0.147 RESID 103 (V): C 174.132 174.132 174.405 -0.273 RESID 103 (V): CA 59.538 59.538 60.127 -0.590 RESID 103 (V): CB 35.523 35.523 35.266 0.257 RESID 103 (V): H 8.192 8.192 9.152 -0.960 RESID 104 (T): N 117.862 117.862 120.587 -2.725 RESID 104 (T): HA 5.098 5.098 5.542 -0.444 RESID 104 (T): C 173.646 173.646 174.010 -0.364 RESID 104 (T): CA 61.458 61.458 61.810 -0.352 RESID 104 (T): CB 71.177 71.177 70.730 0.448 RESID 104 (T): H 8.332 8.332 8.341 -0.009 RESID 105 (I): N 124.431 124.431 122.401 2.030 RESID 105 (I): HA 4.670 4.670 4.737 -0.067 RESID 105 (I): C 174.296 174.296 173.875 0.421 RESID 105 (I): CA 59.695 59.695 59.877 -0.182 RESID 105 (I): CB 41.116 41.116 41.410 -0.294 RESID 105 (I): H 8.868 8.868 9.160 -0.292 RESID 106 (S): N 118.430 118.430 119.397 -0.967 RESID 106 (S): HA 3.760 3.760 5.420 -1.660 RESID 106 (S): C 173.441 173.441 174.048 -0.607 RESID 106 (S): CA 56.877 56.877 56.330 0.547 RESID 106 (S): CB 67.115 67.115 65.298 1.817 RESID 106 (S): H 8.559 8.559 8.440 0.119 RESID 107 (K): N 121.976 121.976 122.744 -0.768 RESID 107 (K): CA 53.625 53.625 53.201 0.424 RESID 107 (K): CB 35.515 35.515 34.611 0.904 RESID 107 (K): H 9.060 9.060 8.854 0.206 RESID 108 (P): HA 4.940 4.940 4.456 0.484 RESID 108 (P): C 176.741 176.741 176.341 0.400 RESID 108 (P): CA 62.870 62.870 63.355 -0.485 RESID 108 (P): CB 32.590 32.590 31.379 1.211 RESID 109 (C): N 118.313 118.313 123.492 -5.179 RESID 109 (C): HA 4.501 4.501 4.610 -0.109 RESID 109 (C): C 173.369 173.369 176.085 -2.716 RESID 109 (C): CA 55.950 55.950 59.913 -3.963 RESID 109 (C): CB 44.620 44.620 27.958 16.662 RESID 109 (C): H 8.237 8.237 8.642 -0.405 RESID 110 (G): N 108.677 108.677 107.739 0.938 RESID 110 (G): C 173.455 173.455 172.779 0.676 RESID 110 (G): CA 45.276 45.276 44.684 0.592 RESID 110 (G): H 8.220 8.220 7.908 0.312 RESID 111 (K): N 121.361 121.361 119.830 1.531 RESID 111 (K): HA 4.270 4.270 4.006 0.264 RESID 111 (K): C 176.597 176.597 175.329 1.268 RESID 111 (K): CA 56.420 56.420 56.428 -0.008 RESID 111 (K): CB 33.470 33.470 31.544 1.926 RESID 111 (K): H 8.239 8.239 8.420 -0.181 RESID 112 (L): N 123.971 123.971 122.616 1.355 RESID 112 (L): HA 4.410 4.410 4.383 0.027 RESID 112 (L): C 177.404 177.404 176.979 0.425 RESID 112 (L): CA 55.150 55.150 54.674 0.476 RESID 112 (L): CB 42.349 42.349 40.880 1.469 RESID 112 (L): H 8.340 8.340 8.156 0.184 RESID 113 (T): N 116.653 116.653 115.420 1.233 RESID 113 (T): HA 4.310 4.310 4.562 -0.252 RESID 113 (T): C 174.082 174.082 174.060 0.022 RESID 113 (T): CA 61.676 61.676 60.813 0.863 RESID 113 (T): CB 69.090 69.090 70.620 -1.530 RESID 113 (T): H 8.150 8.150 7.905 0.245 RESID 114 (K): N 125.770 125.770 119.574 6.196 RESID 114 (K): CA 54.157 54.157 56.020 -1.863 RESID 114 (K): CB 32.820 32.820 30.968 1.851 RESID 114 (K): H 8.290 8.290 8.411 -0.121 RESID 115 (P): HA 4.350 4.350 4.435 -0.085 RESID 115 (P): C 176.679 176.679 176.889 -0.210 RESID 115 (P): CA 62.960 62.960 62.465 0.495 RESID 115 (P): CB 31.860 31.860 32.379 -0.519 RESID 116 (K): N 123.818 123.818 118.962 4.856 RESID 116 (K): CA 54.338 54.338 57.359 -3.021 RESID 116 (K): CB 32.913 32.913 31.026 1.887 RESID 116 (K): H 8.441 8.441 8.323 0.118 RESID 117 (P): HA 4.403 4.403 4.438 -0.035 RESID 117 (P): C 177.038 177.038 176.146 0.892 RESID 117 (P): CA 63.360 63.360 63.038 0.322 RESID 117 (P): CB 32.060 32.060 32.043 0.017 RESID 118 (Q): N 121.596 121.596 123.081 -1.485 RESID 118 (Q): HA 4.270 4.270 4.217 0.053 RESID 118 (Q): C 175.963 175.963 175.449 0.514 RESID 118 (Q): CA 55.916 55.916 55.625 0.291 RESID 118 (Q): CB 29.743 29.743 28.476 1.267 RESID 118 (Q): H 8.510 8.510 8.558 -0.048 RESID 119 (A): N 126.073 126.073 123.624 2.449 RESID 119 (A): HA 4.270 4.270 4.190 0.080 RESID 119 (A): C 177.921 177.921 176.583 1.338 RESID 119 (A): CA 52.765 52.765 52.028 0.737 RESID 119 (A): CB 19.501 19.501 18.256 1.245 RESID 119 (A): H 8.389 8.389 7.877 0.512 RESID 120 (E): N 121.107 121.107 123.600 -2.493 RESID 120 (E): HA 4.260 4.260 4.261 -0.001 RESID 120 (E): C 176.819 176.819 176.279 0.540 RESID 120 (E): CA 56.680 56.680 56.277 0.403 RESID 120 (E): CB 30.482 30.482 29.508 0.974 RESID 120 (E): H 8.441 8.441 8.712 -0.271 RESID 121 (S): N 117.791 117.791 120.844 -3.053 RESID 121 (S): HA 4.410 4.410 4.565 -0.155 RESID 121 (S): C 174.892 174.892 174.731 0.161 RESID 121 (S): CA 58.548 58.548 58.193 0.355 RESID 121 (S): CB 63.668 63.668 63.584 0.083 RESID 121 (S): H 8.379 8.379 8.143 0.236 RESID 122 (K): N 123.955 123.955 122.376 1.579 RESID 122 (K): CA 56.474 56.474 56.432 0.042 RESID 122 (K): CB 33.335 33.335 33.388 -0.053 RESID 122 (K): H 8.329 8.329 7.940 0.389 RESID 125 (K): HA 4.310 4.310 3.942 0.368 RESID 125 (K): C 176.721 176.721 174.900 1.821 RESID 125 (K): CA 56.580 56.580 56.939 -0.359 RESID 125 (K): CB 32.810 32.810 30.971 1.839 RESID 126 (K): N 122.569 122.569 115.492 7.077 RESID 126 (K): HA 4.320 4.320 4.012 0.308 RESID 126 (K): C 176.512 176.512 175.792 0.720 RESID 126 (K): CA 56.440 56.440 57.296 -0.856 RESID 126 (K): CB 33.057 33.057 32.336 0.721 RESID 126 (K): H 8.169 8.169 7.849 0.320 RESID 127 (E): N 123.450 123.450 120.439 3.011 RESID 127 (E): HA 4.310 4.310 4.307 0.003 RESID 127 (E): C 176.800 176.800 176.889 -0.089 RESID 127 (E): CA 56.474 56.474 56.413 0.061 RESID 127 (E): CB 30.620 30.620 28.392 2.228 RESID 127 (E): H 8.459 8.459 8.596 -0.137 RESID 128 (G): N 110.800 110.800 113.451 -2.651 RESID 128 (G): CA 45.300 45.300 45.926 -0.626 RESID 128 (G): H 8.440 8.440 8.575 -0.135 RESID 129 (K): HA 4.270 4.270 4.544 -0.274 RESID 129 (K): C 176.516 176.516 175.491 1.025 RESID 129 (K): CA 56.480 56.480 55.275 1.205 RESID 129 (K): CB 32.860 32.860 33.750 -0.890 RESID 130 (K): N 124.071 124.071 123.691 0.380 RESID 130 (K): HA 4.270 4.270 4.439 -0.169 RESID 130 (K): C 176.545 176.545 175.593 0.952 RESID 130 (K): CA 56.495 56.495 56.188 0.307 RESID 130 (K): CB 33.020 33.020 33.101 -0.081 RESID 130 (K): H 8.409 8.409 8.514 -0.105 RESID 131 (Q): N 122.710 122.710 126.008 -3.298 RESID 131 (Q): HA 4.440 4.440 4.383 0.057 RESID 131 (Q): C 175.866 175.866 175.975 -0.109 RESID 131 (Q): CA 56.016 56.016 55.580 0.436 RESID 131 (Q): CB 29.663 29.663 29.552 0.111 RESID 131 (Q): H 8.467 8.467 8.762 -0.295 RESID 132 (E): N 123.586 123.586 123.658 -0.072 RESID 132 (E): HA 4.250 4.250 3.993 0.257 RESID 132 (E): C 176.354 176.354 175.359 0.995 RESID 132 (E): CA 56.537 56.537 57.166 -0.629 RESID 132 (E): CB 30.614 30.614 28.191 2.423 RESID 132 (E): H 8.490 8.490 8.731 -0.241 RESID 133 (K): N 123.918 123.918 114.566 9.352 RESID 133 (K): HA 4.280 4.280 3.922 0.358 RESID 133 (K): C 176.232 176.232 175.975 0.257 RESID 133 (K): CA 56.311 56.311 57.019 -0.708 RESID 133 (K): CB 33.137 33.137 32.121 1.016 RESID 133 (K): H 8.373 8.373 7.806 0.567 RESID 134 (M): N 122.994 122.994 120.954 2.040 RESID 134 (M): HA 4.480 4.480 4.378 0.102 RESID 134 (M): C 175.946 175.946 176.044 -0.098 RESID 134 (M): CA 55.563 55.563 55.636 -0.073 RESID 134 (M): CB 32.010 32.010 31.512 0.498 RESID 134 (M): H 8.436 8.436 8.485 -0.049 RESID 135 (L): N 124.454 124.454 123.992 0.462 RESID 135 (L): HA 4.380 4.380 4.753 -0.373 RESID 135 (L): C 176.158 176.158 177.051 -0.893 RESID 135 (L): CA 55.225 55.225 54.244 0.981 RESID 135 (L): CB 42.654 42.654 43.806 -1.152 RESID 135 (L): H 8.285 8.285 8.115 0.170 N HA C CA CB H RESID 6 (P): ----- -0.265 0.690 0.257 -0.176 ----- RESID 7 (E): 2.525 -0.172 -0.586 0.796 0.751 0.176 RESID 8 (K): -2.226 0.195 0.060 -0.498 0.479 -0.451 RESID 9 (K): 6.827 0.347 1.604 -0.264 0.648 0.484 RESID 10 (V): 0.160 -0.274 0.149 1.631 -1.532 -0.061 RESID 11 (K): -0.196 -0.117 1.027 0.340 2.118 -0.241 RESID 12 (K): 4.502 -0.248 0.536 1.036 -2.000 0.659 RESID 13 (S): -1.256 -0.008 0.512 -0.306 0.928 -0.377 RESID 14 (D): -1.688 -0.095 -0.141 0.513 -0.744 0.419 RESID 15 (C): -7.824 0.465 1.819 -3.529 16.722 -1.009 RESID 16 (G): -2.465 ----- 0.169 -0.720 ----- 0.691 RESID 17 (E): -0.908 -0.013 0.752 0.468 -0.274 -0.202 RESID 18 (W): 1.584 -0.463 -0.719 0.461 0.955 -0.032 RESID 19 (Q): 0.521 -0.122 0.532 -0.569 -0.378 0.055 RESID 20 (W): -0.454 0.466 0.870 -0.283 1.730 -0.017 RESID 21 (S): 3.701 -0.426 -0.125 -0.250 1.226 0.272 RESID 22 (V): -1.668 -0.293 -0.202 0.860 -0.667 -0.098 RESID 23 (C): -1.022 -0.235 -1.782 -1.643 16.864 -0.046 RESID 24 (V): 10.155 -0.391 ----- 0.384 0.498 0.864 RESID 25 (P): ----- 0.016 0.101 -1.760 -0.359 ----- RESID 26 (T): 14.669 -0.107 0.837 2.269 0.976 0.843 RESID 27 (S): 1.470 -0.095 0.221 0.581 0.090 0.862 RESID 28 (G): 4.798 ----- -0.672 0.071 ----- 0.222 RESID 29 (D): -2.984 0.051 0.296 0.741 3.811 0.358 RESID 30 (C): -4.199 -0.345 -3.650 -2.601 20.921 -0.274 RESID 31 (G): 2.668 ----- 1.120 -0.306 ----- 1.438 RESID 32 (L): 1.900 -0.125 1.658 1.749 -0.758 0.167 RESID 33 (G): -2.204 ----- 1.266 1.488 ----- 0.403 RESID 34 (T): -1.948 0.200 0.073 -1.109 0.696 0.141 RESID 35 (R): -2.057 0.077 0.181 -0.567 -0.293 -0.169 RESID 36 (E): -0.237 0.088 0.210 0.108 -0.366 -0.021 RESID 37 (G): 5.959 ----- 0.513 0.722 ----- 0.410 RESID 38 (T): 1.887 0.105 0.245 -0.358 0.155 0.011 RESID 39 (R): -3.098 0.185 0.671 -0.386 0.237 -0.804 RESID 40 (T): -3.697 -0.279 0.913 0.768 -0.832 -0.054 RESID 41 (G): 2.641 ----- 1.368 0.837 ----- -0.008 RESID 42 (A): 7.946 0.031 0.916 0.197 0.444 0.270 RESID 43 (E): 0.607 0.048 0.351 -0.673 0.578 0.892 RESID 44 (C): 2.155 ----- -0.605 -3.586 16.034 -0.223 RESID 45 (K): 5.266 -0.011 0.030 1.453 -0.880 0.412 RESID 46 (Q): 2.278 0.595 1.043 -0.613 2.172 -0.114 RESID 47 (T): -2.930 0.119 0.252 -1.023 -0.376 0.079 RESID 48 (M): -4.757 0.303 0.588 0.887 -0.194 -0.977 RESID 49 (K): -1.392 -0.314 -0.541 1.140 -0.226 -0.418 RESID 50 (T): 0.126 0.044 0.361 0.813 0.118 0.183 RESID 51 (Q): -0.326 -0.022 0.211 -0.175 1.551 -0.304 RESID 52 (R): -0.162 -0.095 -0.749 0.937 0.068 0.031 RESID 53 (C): -4.032 -0.212 -3.848 -4.830 19.705 -0.222 RESID 54 (K): -1.700 0.182 0.052 0.025 2.662 0.107 RESID 55 (I): -0.979 0.125 ----- -0.537 2.970 0.350 RESID 56 (P): ----- -0.044 1.064 0.827 0.662 ----- RESID 57 (C): -3.313 -0.364 -0.139 -3.430 14.610 0.398 RESID 58 (N): -1.363 0.186 0.853 0.555 -0.683 0.157 RESID 59 (W): 0.105 0.013 0.204 0.843 0.774 0.257 RESID 60 (K): -1.756 -0.437 0.180 1.780 -0.873 -0.668 RESID 61 (K): -0.683 -0.346 0.412 -0.491 0.178 -0.594 RESID 62 (Q): -1.668 -0.289 -0.488 0.842 0.967 -0.691 RESID 63 (F): -1.238 0.478 0.266 -2.570 0.477 -0.307 RESID 64 (G): 6.820 ----- 0.815 0.690 ----- 0.318 RESID 65 (A): -2.718 0.036 -0.321 -0.850 -0.080 -0.332 RESID 66 (E): 1.682 -0.123 -0.291 1.523 -0.420 0.230 RESID 67 (C): 2.393 -0.057 -2.358 -4.965 13.138 0.057 RESID 68 (K): 2.070 0.162 0.443 -1.156 -1.329 -0.089 RESID 69 (Y): -0.061 -0.988 -1.417 1.468 1.690 0.149 RESID 70 (Q): -2.534 -0.167 0.650 -0.156 -2.043 0.184 RESID 71 (F): 6.546 -0.673 1.592 3.077 0.508 0.983 RESID 72 (Q): -0.879 -0.350 2.607 0.736 -2.436 -1.126 RESID 73 (A): -2.684 -0.408 1.893 1.515 0.520 -0.488 RESID 74 (W): -4.282 -0.524 2.581 2.893 0.530 -0.031 RESID 75 (G): -0.126 ----- 6.017 -0.980 ----- 1.527 RESID 76 (E): -8.035 -0.134 1.705 0.771 -0.105 -0.094 RESID 77 (C): -2.579 -0.001 0.373 -2.362 14.427 0.037 RESID 78 (D): 5.456 -1.417 0.124 -0.204 -0.709 -0.402 RESID 79 (L): -0.186 -0.170 0.515 0.230 -0.073 0.156 RESID 80 (N): -1.360 0.039 0.504 0.281 0.411 0.473 RESID 81 (T): -5.422 -0.153 0.731 0.531 1.326 -0.308 RESID 82 (A): 1.319 -0.219 1.195 0.116 0.084 0.967 RESID 83 (L): 2.100 0.028 2.330 1.230 0.367 -0.111 RESID 84 (K): 2.511 0.346 0.482 -0.815 -0.031 0.084 RESID 85 (T): -6.199 0.609 0.407 0.147 2.064 1.020 RESID 86 (R): 0.871 ----- -0.768 1.623 -1.856 -0.003 RESID 87 (T): -0.919 -0.484 0.236 -0.058 -0.899 0.169 RESID 88 (G): 1.826 ----- -0.349 0.489 ----- 0.011 RESID 89 (S): 0.904 0.115 0.853 -0.864 -1.979 0.070 RESID 90 (L): 6.170 -1.788 -0.661 1.841 1.816 0.107 RESID 91 (K): 3.317 0.034 -0.195 -1.417 0.523 0.258 RESID 92 (R): 1.332 -0.316 -0.542 1.301 0.588 0.051 RESID 93 (A): 2.862 0.165 0.857 0.357 1.225 0.122 RESID 94 (L): 1.057 -0.065 -0.389 0.948 -0.608 0.510 RESID 95 (H): -1.789 -0.112 -0.517 -1.205 -1.954 0.197 RESID 96 (N): -0.593 -0.372 0.979 0.655 0.487 0.194 RESID 97 (A): 0.360 -0.184 2.137 1.664 -0.341 0.288 RESID 98 (E): 0.921 -0.290 0.580 1.215 -1.262 -0.016 RESID 99 (C): 0.472 0.138 0.013 -4.043 14.887 -0.651 RESID 100 (Q): -0.823 -0.122 1.013 0.139 -0.187 -0.253 RESID 101 (K): 3.866 -0.192 0.621 2.148 0.065 0.484 RESID 102 (T): -0.788 0.162 0.031 -1.168 0.523 0.491 RESID 103 (V): -4.261 -0.147 -0.273 -0.590 0.257 -0.960 RESID 104 (T): -2.725 -0.444 -0.364 -0.352 0.448 -0.009 RESID 105 (I): 2.030 -0.067 0.421 -0.182 -0.294 -0.292 RESID 106 (S): -0.967 -1.660 -0.607 0.547 1.817 0.119 RESID 107 (K): -0.768 ----- ----- 0.424 0.904 0.206 RESID 108 (P): ----- 0.484 0.400 -0.485 1.211 ----- RESID 109 (C): -5.179 -0.109 -2.716 -3.963 16.662 -0.405 RESID 110 (G): 0.938 ----- 0.676 0.592 ----- 0.312 RESID 111 (K): 1.531 0.264 1.268 -0.008 1.926 -0.181 RESID 112 (L): 1.355 0.027 0.425 0.476 1.469 0.184 RESID 113 (T): 1.233 -0.252 0.022 0.863 -1.530 0.245 RESID 114 (K): 6.196 ----- ----- -1.863 1.851 -0.121 RESID 115 (P): ----- -0.085 -0.210 0.495 -0.519 ----- RESID 116 (K): 4.856 ----- ----- -3.021 1.887 0.118 RESID 117 (P): ----- -0.035 0.892 0.322 0.017 ----- RESID 118 (Q): -1.485 0.053 0.514 0.291 1.267 -0.048 RESID 119 (A): 2.449 0.080 1.338 0.737 1.245 0.512 RESID 120 (E): -2.493 -0.001 0.540 0.403 0.974 -0.271 RESID 121 (S): -3.053 -0.155 0.161 0.355 0.083 0.236 RESID 122 (K): 1.579 ----- ----- 0.042 -0.053 0.389 RESID 125 (K): ----- 0.368 1.821 -0.359 1.839 ----- RESID 126 (K): 7.077 0.308 0.720 -0.856 0.721 0.320 RESID 127 (E): 3.011 0.003 -0.089 0.061 2.228 -0.137 RESID 128 (G): -2.651 ----- ----- -0.626 ----- -0.135 RESID 129 (K): ----- -0.274 1.025 1.205 -0.890 ----- RESID 130 (K): 0.380 -0.169 0.952 0.307 -0.081 -0.105 RESID 131 (Q): -3.298 0.057 -0.109 0.436 0.111 -0.295 RESID 132 (E): -0.072 0.257 0.995 -0.629 2.423 -0.241 RESID 133 (K): 9.352 0.358 0.257 -0.708 1.016 0.567 RESID 134 (M): 2.040 0.102 -0.098 -0.073 0.498 -0.049 RESID 135 (L): 0.462 -0.373 -0.893 0.981 -1.152 0.170 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 121 Average Difference: -0.414 +/- 3.566 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 127 Average Difference: 0.116 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 121 Average Difference: -0.351 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 129 Average Difference: 0.032 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 4.951 ppm Count: 118 Average Difference: -1.670 +/- 4.681 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 121 Average Difference: -0.069 +/- 0.447 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 120.372 1.368 RESID 2 (K): CA 56.298 56.298 55.985 0.313 RESID 2 (K): CB 33.384 33.384 32.757 0.627 RESID 2 (K): H 8.229 8.229 8.157 0.072 RESID 6 (P): HA 4.400 4.400 4.602 -0.202 RESID 6 (P): C 176.964 176.964 177.190 -0.226 RESID 6 (P): CA 63.200 63.200 62.721 0.479 RESID 6 (P): CB 32.100 32.100 32.574 -0.474 RESID 7 (E): N 122.285 122.285 120.057 2.228 RESID 7 (E): HA 4.260 4.260 4.393 -0.133 RESID 7 (E): C 176.226 176.226 175.212 1.014 RESID 7 (E): CA 56.493 56.493 56.059 0.434 RESID 7 (E): CB 30.610 30.610 27.939 2.671 RESID 7 (E): H 8.551 8.551 8.559 -0.008 RESID 8 (K): N 122.572 122.572 117.985 4.587 RESID 8 (K): HA 4.310 4.310 3.945 0.365 RESID 8 (K): C 176.541 176.541 175.788 0.753 RESID 8 (K): CA 56.440 56.440 57.032 -0.592 RESID 8 (K): CB 33.195 33.195 31.115 2.080 RESID 8 (K): H 8.346 8.346 7.923 0.423 RESID 9 (K): N 123.843 123.843 120.398 3.445 RESID 9 (K): HA 4.330 4.330 4.107 0.223 RESID 9 (K): C 176.390 176.390 176.429 -0.039 RESID 9 (K): CA 56.537 56.537 56.635 -0.098 RESID 9 (K): CB 33.160 33.160 32.811 0.349 RESID 9 (K): H 8.505 8.505 7.757 0.748 RESID 10 (V): N 123.043 123.043 123.066 -0.023 RESID 10 (V): HA 4.080 4.080 4.262 -0.182 RESID 10 (V): C 175.887 175.887 175.780 0.107 RESID 10 (V): CA 62.159 62.159 61.161 0.998 RESID 10 (V): CB 33.080 33.080 34.208 -1.128 RESID 10 (V): H 8.206 8.206 8.301 -0.095 RESID 11 (K): N 126.952 126.952 124.716 2.236 RESID 11 (K): HA 4.320 4.320 4.380 -0.060 RESID 11 (K): C 176.257 176.257 175.896 0.361 RESID 11 (K): CA 56.085 56.085 56.354 -0.269 RESID 11 (K): CB 33.320 33.320 33.078 0.242 RESID 11 (K): H 8.433 8.433 8.383 0.050 RESID 12 (K): N 125.023 125.023 121.541 3.482 RESID 12 (K): HA 4.260 4.260 4.259 0.001 RESID 12 (K): C 176.306 176.306 176.605 -0.299 RESID 12 (K): CA 56.605 56.605 55.936 0.669 RESID 12 (K): CB 33.443 33.443 32.959 0.484 RESID 12 (K): H 8.446 8.446 8.327 0.119 RESID 13 (S): N 117.836 117.836 116.484 1.352 RESID 13 (S): HA 4.460 4.460 4.284 0.176 RESID 13 (S): C 174.456 174.456 173.790 0.666 RESID 13 (S): CA 57.950 57.950 58.630 -0.680 RESID 13 (S): CB 64.048 64.048 61.980 2.068 RESID 13 (S): H 8.353 8.353 8.441 -0.088 RESID 14 (D): N 124.256 124.256 122.720 1.536 RESID 14 (D): HA 4.570 4.570 4.821 -0.251 RESID 14 (D): C 175.559 175.559 175.844 -0.285 RESID 14 (D): CA 54.045 54.045 52.727 1.317 RESID 14 (D): CB 41.037 41.037 43.453 -2.416 RESID 14 (D): H 8.479 8.479 7.870 0.609 RESID 15 (C): N 117.954 117.954 115.693 2.261 RESID 15 (C): HA 4.650 4.650 5.030 -0.380 RESID 15 (C): C 175.354 175.354 174.941 0.413 RESID 15 (C): CA 55.413 55.413 57.202 -1.789 RESID 15 (C): CB 43.497 43.497 27.718 15.779 RESID 15 (C): H 7.901 7.901 8.479 -0.578 RESID 16 (G): N 112.694 112.694 109.155 3.539 RESID 16 (G): C 172.300 172.300 171.582 0.718 RESID 16 (G): CA 44.224 44.224 45.377 -1.153 RESID 16 (G): H 8.447 8.447 8.099 0.348 RESID 17 (E): N 118.500 118.500 122.552 -4.052 RESID 17 (E): HA 4.090 4.090 4.234 -0.144 RESID 17 (E): C 177.571 177.571 176.112 1.459 RESID 17 (E): CA 55.900 55.900 54.111 1.789 RESID 17 (E): CB 30.500 30.500 32.538 -2.038 RESID 17 (E): H 8.250 8.250 8.299 -0.049 RESID 18 (W): N 122.718 122.718 121.076 1.642 RESID 18 (W): HA 4.040 4.040 4.286 -0.246 RESID 18 (W): C 176.310 176.310 176.477 -0.167 RESID 18 (W): CA 58.515 58.515 57.720 0.795 RESID 18 (W): CB 30.365 30.365 28.955 1.410 RESID 18 (W): H 8.319 8.319 8.327 -0.008 RESID 19 (Q): N 123.305 123.305 122.687 0.618 RESID 19 (Q): HA 4.530 4.530 4.457 0.073 RESID 19 (Q): C 175.571 175.571 174.879 0.692 RESID 19 (Q): CA 54.186 54.186 54.538 -0.352 RESID 19 (Q): CB 29.897 29.897 30.100 -0.203 RESID 19 (Q): H 9.140 9.140 8.102 1.038 RESID 20 (W): N 125.311 125.311 126.615 -1.304 RESID 20 (W): HA 5.290 5.290 5.009 0.281 RESID 20 (W): C 177.596 177.596 176.835 0.761 RESID 20 (W): CA 56.651 56.651 56.359 0.292 RESID 20 (W): CB 32.720 32.720 30.960 1.760 RESID 20 (W): H 8.783 8.783 8.652 0.131 RESID 21 (S): N 120.041 120.041 117.291 2.750 RESID 21 (S): HA 4.440 4.440 4.957 -0.517 RESID 21 (S): C 173.795 173.795 173.768 0.027 RESID 21 (S): CA 57.292 57.292 57.381 -0.089 RESID 21 (S): CB 65.435 65.435 64.000 1.435 RESID 21 (S): H 9.173 9.173 9.023 0.150 RESID 22 (V): N 115.336 115.336 118.281 -2.945 RESID 22 (V): HA 4.130 4.130 4.323 -0.193 RESID 22 (V): C 175.183 175.183 175.221 -0.038 RESID 22 (V): CA 62.008 62.008 61.116 0.892 RESID 22 (V): CB 32.859 32.859 33.263 -0.404 RESID 22 (V): H 8.099 8.099 8.280 -0.181 RESID 23 (C): N 122.154 122.154 124.170 -2.016 RESID 23 (C): HA 4.330 4.330 4.327 0.003 RESID 23 (C): C 173.335 173.335 175.220 -1.885 RESID 23 (C): CA 56.598 56.598 58.948 -2.350 RESID 23 (C): CB 42.166 42.166 25.664 16.502 RESID 23 (C): H 8.433 8.433 8.431 0.002 RESID 24 (V): N 133.008 133.008 126.877 6.131 RESID 24 (V): HA 4.260 4.260 4.630 -0.370 RESID 24 (V): CA 59.409 59.409 58.261 1.148 RESID 24 (V): CB 33.572 33.572 33.183 0.389 RESID 24 (V): H 8.790 8.790 8.306 0.484 RESID 25 (P): HA 4.380 4.380 4.567 -0.187 RESID 25 (P): C 176.853 176.853 176.648 0.205 RESID 25 (P): CA 62.700 62.700 63.032 -0.332 RESID 25 (P): CB 31.600 31.600 32.072 -0.471 RESID 26 (T): N 121.729 121.729 119.409 2.320 RESID 26 (T): HA 3.970 3.970 4.198 -0.228 RESID 26 (T): C 174.891 174.891 175.051 -0.160 RESID 26 (T): CA 65.598 65.598 64.417 1.181 RESID 26 (T): CB 69.136 69.136 69.474 -0.338 RESID 26 (T): H 9.199 9.199 8.869 0.330 RESID 27 (S): N 115.495 115.495 114.521 0.974 RESID 27 (S): HA 4.590 4.590 4.668 -0.078 RESID 27 (S): C 173.700 173.700 174.158 -0.458 RESID 27 (S): CA 57.326 57.326 58.093 -0.767 RESID 27 (S): CB 64.749 64.749 64.373 0.376 RESID 27 (S): H 8.676 8.676 7.499 1.177 RESID 28 (G): N 111.492 111.492 113.305 -1.813 RESID 28 (G): C 173.803 173.803 175.353 -1.550 RESID 28 (G): CA 45.965 45.965 46.705 -0.740 RESID 28 (G): H 8.482 8.482 8.804 -0.322 RESID 29 (D): N 118.893 118.893 121.360 -2.467 RESID 29 (D): HA 4.750 4.750 4.675 0.075 RESID 29 (D): C 175.806 175.806 175.589 0.217 RESID 29 (D): CA 53.476 53.476 53.489 -0.013 RESID 29 (D): CB 42.140 42.140 39.302 2.838 RESID 29 (D): H 8.412 8.412 8.124 0.288 RESID 30 (C): N 113.937 113.937 119.388 -5.451 RESID 30 (C): HA 3.840 3.840 4.115 -0.275 RESID 30 (C): C 170.767 170.767 173.631 -2.864 RESID 30 (C): CA 56.060 56.060 59.678 -3.618 RESID 30 (C): CB 47.900 47.900 26.712 21.188 RESID 30 (C): H 7.983 7.983 8.147 -0.164 RESID 31 (G): N 110.972 110.972 112.768 -1.796 RESID 31 (G): C 173.804 173.804 172.860 0.944 RESID 31 (G): CA 44.043 44.043 44.743 -0.700 RESID 31 (G): H 9.376 9.376 8.131 1.245 RESID 32 (L): N 123.077 123.077 121.158 1.919 RESID 32 (L): HA 4.440 4.440 4.090 0.350 RESID 32 (L): C 177.802 177.802 177.257 0.545 RESID 32 (L): CA 55.904 55.904 55.608 0.295 RESID 32 (L): CB 42.825 42.825 41.990 0.835 RESID 32 (L): H 8.493 8.493 8.447 0.046 RESID 33 (G): N 110.436 110.436 106.755 3.681 RESID 33 (G): C 174.279 174.279 172.464 1.815 RESID 33 (G): CA 45.930 45.930 44.544 1.386 RESID 33 (G): H 8.658 8.658 8.531 0.127 RESID 34 (T): N 113.118 113.118 111.554 1.564 RESID 34 (T): HA 5.166 5.166 5.237 -0.071 RESID 34 (T): C 173.246 173.246 173.754 -0.508 RESID 34 (T): CA 60.776 60.776 60.301 0.475 RESID 34 (T): CB 72.892 72.892 72.267 0.625 RESID 34 (T): H 8.040 8.040 8.445 -0.405 RESID 35 (R): N 120.371 120.371 120.971 -0.600 RESID 35 (R): HA 4.980 4.980 4.880 0.100 RESID 35 (R): C 173.802 173.802 174.080 -0.278 RESID 35 (R): CA 54.100 54.100 55.271 -1.171 RESID 35 (R): CB 33.790 33.790 35.169 -1.379 RESID 35 (R): H 9.104 9.104 8.947 0.157 RESID 36 (E): N 122.259 122.259 122.935 -0.676 RESID 36 (E): HA 5.160 5.160 4.792 0.368 RESID 36 (E): C 175.960 175.960 174.972 0.988 RESID 36 (E): CA 55.209 55.209 54.856 0.353 RESID 36 (E): CB 32.652 32.652 32.237 0.415 RESID 36 (E): H 8.750 8.750 8.695 0.055 RESID 37 (G): N 116.895 116.895 111.170 5.725 RESID 37 (G): C 173.097 173.097 172.905 0.192 RESID 37 (G): CA 44.195 44.195 44.359 -0.164 RESID 37 (G): H 9.479 9.479 9.106 0.373 RESID 38 (T): N 114.848 114.848 115.706 -0.858 RESID 38 (T): HA 5.540 5.540 5.273 0.267 RESID 38 (T): C 173.004 173.004 173.028 -0.024 RESID 38 (T): CA 59.751 59.751 60.266 -0.515 RESID 38 (T): CB 72.666 72.666 72.014 0.652 RESID 38 (T): H 8.485 8.485 7.788 0.697 RESID 39 (R): N 119.072 119.072 120.065 -0.993 RESID 39 (R): HA 4.640 4.640 4.380 0.260 RESID 39 (R): C 174.649 174.649 173.579 1.070 RESID 39 (R): CA 54.587 54.587 55.075 -0.488 RESID 39 (R): CB 33.285 33.285 32.941 0.344 RESID 39 (R): H 8.231 8.231 8.906 -0.675 RESID 40 (T): N 111.009 111.009 111.250 -0.241 RESID 40 (T): HA 4.440 4.440 4.623 -0.183 RESID 40 (T): C 173.890 173.890 174.309 -0.419 RESID 40 (T): CA 60.431 60.431 59.665 0.766 RESID 40 (T): CB 71.163 71.163 71.762 -0.599 RESID 40 (T): H 8.097 8.097 7.707 0.390 RESID 41 (G): N 110.094 110.094 107.581 2.513 RESID 41 (G): C 174.489 174.489 174.798 -0.309 RESID 41 (G): CA 45.487 45.487 43.862 1.625 RESID 41 (G): H 8.146 8.146 8.158 -0.012 RESID 42 (A): N 130.030 130.030 121.283 8.747 RESID 42 (A): HA 4.150 4.150 4.336 -0.186 RESID 42 (A): C 179.063 179.063 178.794 0.269 RESID 42 (A): CA 54.737 54.737 53.932 0.805 RESID 42 (A): CB 19.258 19.258 18.831 0.427 RESID 42 (A): H 8.844 8.844 8.402 0.442 RESID 43 (E): N 116.721 116.721 116.985 -0.264 RESID 43 (E): HA 4.350 4.350 4.311 0.039 RESID 43 (E): C 175.825 175.825 175.284 0.541 RESID 43 (E): CA 54.964 54.964 55.729 -0.765 RESID 43 (E): CB 29.372 29.372 29.837 -0.465 RESID 43 (E): H 9.070 9.070 8.396 0.674 RESID 44 (C): N 120.031 120.031 118.130 1.901 RESID 44 (C): C 174.887 174.887 174.291 0.596 RESID 44 (C): CA 55.287 55.287 58.995 -3.708 RESID 44 (C): CB 41.215 41.215 25.783 15.432 RESID 44 (C): H 7.427 7.427 7.971 -0.544 RESID 45 (K): N 127.192 127.192 126.225 0.967 RESID 45 (K): HA 4.220 4.220 4.408 -0.188 RESID 45 (K): C 176.464 176.464 175.804 0.660 RESID 45 (K): CA 57.793 57.793 56.827 0.966 RESID 45 (K): CB 32.251 32.251 33.166 -0.915 RESID 45 (K): H 8.655 8.655 8.206 0.449 RESID 46 (Q): N 119.454 119.454 119.125 0.329 RESID 46 (Q): HA 4.690 4.690 4.428 0.262 RESID 46 (Q): C 175.524 175.524 174.303 1.221 RESID 46 (Q): CA 55.759 55.759 56.377 -0.618 RESID 46 (Q): CB 29.672 29.672 30.924 -1.252 RESID 46 (Q): H 7.831 7.831 8.109 -0.278 RESID 47 (T): N 116.122 116.122 123.283 -7.161 RESID 47 (T): HA 4.701 4.701 4.695 0.006 RESID 47 (T): C 173.458 173.458 172.916 0.542 RESID 47 (T): CA 61.693 61.693 62.621 -0.928 RESID 47 (T): CB 69.773 69.773 70.020 -0.247 RESID 47 (T): H 8.633 8.633 8.449 0.184 RESID 48 (M): N 121.378 121.378 124.160 -2.782 RESID 48 (M): HA 5.610 5.610 5.193 0.417 RESID 48 (M): C 174.850 174.850 175.404 -0.554 RESID 48 (M): CA 55.321 55.321 54.836 0.485 RESID 48 (M): CB 36.529 36.529 36.760 -0.231 RESID 48 (M): H 7.838 7.838 8.429 -0.591 RESID 49 (K): N 123.748 123.748 123.500 0.248 RESID 49 (K): HA 4.560 4.560 4.893 -0.333 RESID 49 (K): C 173.773 173.773 175.102 -1.329 RESID 49 (K): CA 55.899 55.899 55.652 0.247 RESID 49 (K): CB 36.032 36.032 36.157 -0.125 RESID 49 (K): H 8.539 8.539 9.477 -0.938 RESID 50 (T): N 117.276 117.276 116.375 0.901 RESID 50 (T): HA 5.330 5.330 5.199 0.131 RESID 50 (T): C 174.047 174.047 174.323 -0.276 RESID 50 (T): CA 61.169 61.169 60.582 0.587 RESID 50 (T): CB 71.019 71.019 70.729 0.290 RESID 50 (T): H 8.416 8.416 8.535 -0.119 RESID 51 (Q): N 123.996 123.996 124.420 -0.424 RESID 51 (Q): HA 4.680 4.680 4.718 -0.038 RESID 51 (Q): C 174.453 174.453 174.589 -0.136 RESID 51 (Q): CA 54.079 54.079 54.410 -0.332 RESID 51 (Q): CB 34.352 34.352 32.690 1.662 RESID 51 (Q): H 9.034 9.034 9.061 -0.027 RESID 52 (R): N 124.759 124.759 122.549 2.210 RESID 52 (R): HA 4.600 4.600 4.852 -0.252 RESID 52 (R): C 174.978 174.978 175.968 -0.990 RESID 52 (R): CA 56.600 56.600 55.354 1.246 RESID 52 (R): CB 30.812 30.812 29.672 1.140 RESID 52 (R): H 8.520 8.520 8.446 0.074 RESID 53 (C): N 120.158 120.158 124.701 -4.543 RESID 53 (C): HA 4.130 4.130 4.439 -0.309 RESID 53 (C): C 170.755 170.755 174.732 -3.977 RESID 53 (C): CA 54.574 54.574 59.644 -5.070 RESID 53 (C): CB 47.178 47.178 28.747 18.431 RESID 53 (C): H 8.167 8.167 8.954 -0.787 RESID 54 (K): N 120.283 120.283 120.569 -0.286 RESID 54 (K): HA 4.840 4.840 4.581 0.259 RESID 54 (K): C 175.166 175.166 175.174 -0.008 RESID 54 (K): CA 55.611 55.611 55.487 0.124 RESID 54 (K): CB 36.066 36.066 34.361 1.704 RESID 54 (K): H 8.489 8.489 8.348 0.141 RESID 55 (I): N 126.794 126.794 126.071 0.723 RESID 55 (I): HA 4.600 4.600 4.412 0.188 RESID 55 (I): CA 57.299 57.299 58.347 -1.048 RESID 55 (I): CB 41.759 41.759 39.064 2.695 RESID 55 (I): H 8.673 8.673 8.475 0.198 RESID 56 (P): HA 4.360 4.360 4.392 -0.032 RESID 56 (P): C 176.748 176.748 176.148 0.600 RESID 56 (P): CA 63.790 63.790 63.327 0.463 RESID 56 (P): CB 32.200 32.200 31.986 0.214 RESID 57 (C): N 121.411 121.411 114.470 6.941 RESID 57 (C): HA 4.160 4.160 4.156 0.004 RESID 57 (C): C 174.867 174.867 173.759 1.108 RESID 57 (C): CA 54.490 54.490 59.158 -4.668 RESID 57 (C): CB 43.090 43.090 27.593 15.497 RESID 57 (C): H 8.782 8.782 7.957 0.825 RESID 58 (N): N 120.918 120.918 119.457 1.461 RESID 58 (N): HA 4.620 4.620 4.660 -0.040 RESID 58 (N): C 175.129 175.129 174.791 0.338 RESID 58 (N): CA 53.832 53.832 53.714 0.118 RESID 58 (N): CB 38.634 38.634 38.816 -0.182 RESID 58 (N): H 8.551 8.551 8.679 -0.128 RESID 59 (W): N 121.791 121.791 116.571 5.220 RESID 59 (W): HA 4.604 4.604 4.368 0.236 RESID 59 (W): C 176.374 176.374 176.048 0.326 RESID 59 (W): CA 57.605 57.605 57.621 -0.016 RESID 59 (W): CB 29.487 29.487 26.845 2.642 RESID 59 (W): H 8.010 8.010 8.120 -0.110 RESID 60 (K): N 122.289 122.289 118.637 3.652 RESID 60 (K): HA 4.070 4.070 4.379 -0.309 RESID 60 (K): C 176.685 176.685 175.885 0.800 RESID 60 (K): CA 56.926 56.926 56.520 0.406 RESID 60 (K): CB 32.877 32.877 33.385 -0.508 RESID 60 (K): H 7.751 7.751 7.926 -0.175 RESID 61 (K): N 121.691 121.691 121.091 0.600 RESID 61 (K): HA 4.160 4.160 4.682 -0.522 RESID 61 (K): C 176.731 176.731 175.077 1.654 RESID 61 (K): CA 56.804 56.804 56.005 0.799 RESID 61 (K): CB 32.910 32.910 33.623 -0.713 RESID 61 (K): H 7.963 7.963 8.500 -0.537 RESID 62 (Q): N 120.611 120.611 119.846 0.765 RESID 62 (Q): HA 4.240 4.240 4.378 -0.138 RESID 62 (Q): C 175.696 175.696 174.881 0.815 RESID 62 (Q): CA 56.416 56.416 55.201 1.215 RESID 62 (Q): CB 29.722 29.722 30.115 -0.393 RESID 62 (Q): H 8.177 8.177 8.526 -0.349 RESID 63 (F): N 119.964 119.964 120.774 -0.810 RESID 63 (F): HA 4.750 4.750 4.783 -0.033 RESID 63 (F): C 175.958 175.958 176.350 -0.392 RESID 63 (F): CA 57.339 57.339 57.650 -0.311 RESID 63 (F): CB 39.813 39.813 38.170 1.643 RESID 63 (F): H 7.990 7.990 8.151 -0.161 RESID 64 (G): N 110.674 110.674 110.709 -0.035 RESID 64 (G): C 174.297 174.297 174.667 -0.370 RESID 64 (G): CA 45.306 45.306 45.610 -0.304 RESID 64 (G): H 8.427 8.427 8.386 0.041 RESID 65 (A): N 124.213 124.213 121.403 2.810 RESID 65 (A): HA 4.260 4.260 4.105 0.155 RESID 65 (A): C 178.028 178.028 178.192 -0.164 RESID 65 (A): CA 53.400 53.400 53.521 -0.121 RESID 65 (A): CB 19.372 19.372 17.244 2.128 RESID 65 (A): H 8.316 8.316 8.528 -0.212 RESID 66 (E): N 117.489 117.489 117.508 -0.019 RESID 66 (E): HA 4.240 4.240 4.303 -0.063 RESID 66 (E): C 175.127 175.127 176.572 -1.445 RESID 66 (E): CA 57.205 57.205 57.453 -0.248 RESID 66 (E): CB 29.924 29.924 30.291 -0.367 RESID 66 (E): H 8.697 8.697 8.638 0.059 RESID 67 (C): N 119.305 119.305 117.025 2.280 RESID 67 (C): HA 4.310 4.310 4.773 -0.463 RESID 67 (C): C 172.436 172.436 173.929 -1.493 RESID 67 (C): CA 53.300 53.300 57.242 -3.942 RESID 67 (C): CB 41.122 41.122 29.625 11.497 RESID 67 (C): H 7.758 7.758 8.041 -0.283 RESID 68 (K): N 123.248 123.248 119.948 3.300 RESID 68 (K): HA 4.680 4.680 4.593 0.087 RESID 68 (K): C 174.804 174.804 174.231 0.573 RESID 68 (K): CA 54.009 54.009 55.497 -1.488 RESID 68 (K): CB 33.651 33.651 35.033 -1.382 RESID 68 (K): H 8.174 8.174 8.031 0.143 RESID 69 (Y): N 122.635 122.635 121.356 1.279 RESID 69 (Y): HA 4.410 4.410 5.128 -0.718 RESID 69 (Y): C 174.602 174.602 175.147 -0.545 RESID 69 (Y): CA 58.204 58.204 56.715 1.489 RESID 69 (Y): CB 42.100 42.100 41.562 0.538 RESID 69 (Y): H 8.769 8.769 8.551 0.218 RESID 70 (Q): N 120.984 120.984 122.608 -1.624 RESID 70 (Q): HA 4.590 4.590 4.740 -0.150 RESID 70 (Q): C 175.634 175.634 173.915 1.719 RESID 70 (Q): CA 54.108 54.108 54.318 -0.209 RESID 70 (Q): CB 29.900 29.900 32.373 -2.473 RESID 70 (Q): H 8.573 8.573 8.267 0.306 RESID 71 (F): N 127.389 127.389 124.506 2.883 RESID 71 (F): HA 4.970 4.970 4.918 0.052 RESID 71 (F): C 177.149 177.149 175.633 1.516 RESID 71 (F): CA 58.976 58.976 57.260 1.716 RESID 71 (F): CB 40.837 40.837 39.630 1.207 RESID 71 (F): H 9.255 9.255 8.946 0.309 RESID 72 (Q): N 121.514 121.514 122.674 -1.160 RESID 72 (Q): HA 4.440 4.440 4.620 -0.180 RESID 72 (Q): C 176.721 176.721 174.477 2.244 RESID 72 (Q): CA 54.707 54.707 53.985 0.722 RESID 72 (Q): CB 29.983 29.983 31.916 -1.933 RESID 72 (Q): H 8.273 8.273 9.053 -0.780 RESID 73 (A): N 122.414 122.414 124.107 -1.693 RESID 73 (A): HA 4.220 4.220 4.638 -0.418 RESID 73 (A): C 178.776 178.776 176.464 2.312 RESID 73 (A): CA 52.751 52.751 51.318 1.433 RESID 73 (A): CB 19.559 19.559 18.032 1.527 RESID 73 (A): H 8.293 8.293 8.806 -0.513 RESID 74 (W): N 120.412 120.412 124.972 -4.560 RESID 74 (W): HA 4.260 4.260 4.527 -0.267 RESID 74 (W): C 178.290 178.290 175.802 2.488 RESID 74 (W): CA 58.982 58.982 58.262 0.720 RESID 74 (W): CB 30.633 30.633 30.261 0.372 RESID 74 (W): H 8.136 8.136 8.580 -0.444 RESID 75 (G): N 109.881 109.881 106.364 3.517 RESID 75 (G): C 177.700 177.700 172.226 5.474 RESID 75 (G): CA 44.287 44.287 44.349 -0.062 RESID 75 (G): H 8.763 8.763 7.822 0.941 RESID 76 (E): N 116.900 116.900 119.615 -2.715 RESID 76 (E): HA 4.230 4.230 4.565 -0.335 RESID 76 (E): C 177.770 177.770 176.407 1.363 RESID 76 (E): CA 55.700 55.700 54.959 0.742 RESID 76 (E): CB 30.600 30.600 31.238 -0.638 RESID 76 (E): H 8.400 8.400 8.251 0.149 RESID 77 (C): N 121.846 121.846 124.753 -2.907 RESID 77 (C): HA 4.150 4.150 4.197 -0.047 RESID 77 (C): C 174.117 174.117 175.307 -1.190 RESID 77 (C): CA 56.706 56.706 59.307 -2.601 RESID 77 (C): CB 41.056 41.056 27.771 13.285 RESID 77 (C): H 8.980 8.980 8.741 0.239 RESID 78 (D): N 131.728 131.728 127.027 4.701 RESID 78 (D): HA 3.370 3.370 4.747 -1.377 RESID 78 (D): C 176.890 176.890 176.495 0.395 RESID 78 (D): CA 53.492 53.492 54.757 -1.265 RESID 78 (D): CB 41.819 41.819 41.634 0.185 RESID 78 (D): H 8.279 8.279 8.572 -0.293 RESID 79 (L): N 127.191 127.191 125.572 1.619 RESID 79 (L): HA 3.990 3.990 4.120 -0.130 RESID 79 (L): C 178.627 178.627 178.155 0.472 RESID 79 (L): CA 57.179 57.179 57.540 -0.361 RESID 79 (L): CB 41.642 41.642 41.914 -0.272 RESID 79 (L): H 8.763 8.763 8.592 0.171 RESID 80 (N): N 116.238 116.238 118.357 -2.119 RESID 80 (N): HA 4.590 4.590 4.530 0.060 RESID 80 (N): C 176.905 176.905 176.069 0.836 RESID 80 (N): CA 55.800 55.800 55.059 0.741 RESID 80 (N): CB 39.151 39.151 38.203 0.948 RESID 80 (N): H 8.746 8.746 8.420 0.326 RESID 81 (T): N 108.459 108.459 109.041 -0.582 RESID 81 (T): HA 4.240 4.240 4.430 -0.190 RESID 81 (T): C 174.727 174.727 174.855 -0.128 RESID 81 (T): CA 61.540 61.540 61.365 0.175 RESID 81 (T): CB 70.900 70.900 70.070 0.830 RESID 81 (T): H 7.666 7.666 7.610 0.056 RESID 82 (A): N 122.870 122.870 122.458 0.412 RESID 82 (A): HA 3.820 3.820 4.036 -0.216 RESID 82 (A): C 176.506 176.506 176.037 0.469 RESID 82 (A): CA 53.603 53.603 53.315 0.288 RESID 82 (A): CB 17.013 17.013 17.301 -0.288 RESID 82 (A): H 8.687 8.687 7.897 0.790 RESID 83 (L): N 117.374 117.374 117.287 0.087 RESID 83 (L): HA 5.031 5.031 4.701 0.330 RESID 83 (L): C 177.616 177.616 176.179 1.437 RESID 83 (L): CA 54.098 54.098 53.636 0.462 RESID 83 (L): CB 46.622 46.622 44.131 2.491 RESID 83 (L): H 7.353 7.353 7.293 0.060 RESID 84 (K): N 122.053 122.053 120.946 1.107 RESID 84 (K): HA 4.940 4.940 4.750 0.190 RESID 84 (K): C 175.449 175.449 175.153 0.296 RESID 84 (K): CA 54.287 54.287 55.282 -0.995 RESID 84 (K): CB 36.060 36.060 35.667 0.393 RESID 84 (K): H 9.043 9.043 8.620 0.423 RESID 85 (T): N 114.896 114.896 118.581 -3.685 RESID 85 (T): HA 5.820 5.820 5.429 0.391 RESID 85 (T): C 174.123 174.123 174.108 0.015 RESID 85 (T): CA 61.226 61.226 61.197 0.030 RESID 85 (T): CB 72.857 72.857 71.319 1.539 RESID 85 (T): H 9.011 9.011 8.505 0.506 RESID 86 (R): N 123.804 123.804 125.837 -2.033 RESID 86 (R): C 173.792 173.792 174.660 -0.868 RESID 86 (R): CA 56.720 56.720 55.017 1.703 RESID 86 (R): CB 33.185 33.185 34.643 -1.458 RESID 86 (R): H 9.056 9.056 9.151 -0.095 RESID 87 (T): N 117.796 117.796 117.966 -0.170 RESID 87 (T): HA 5.270 5.270 5.129 0.141 RESID 87 (T): C 173.939 173.939 174.115 -0.176 RESID 87 (T): CA 61.003 61.003 61.865 -0.862 RESID 87 (T): CB 71.091 71.091 70.260 0.831 RESID 87 (T): H 8.387 8.387 8.241 0.146 RESID 88 (G): N 112.501 112.501 110.450 2.051 RESID 88 (G): C 171.645 171.645 172.235 -0.590 RESID 88 (G): CA 44.657 44.657 43.961 0.696 RESID 88 (G): H 9.074 9.074 8.917 0.157 RESID 89 (S): N 115.802 115.802 114.710 1.092 RESID 89 (S): HA 5.260 5.260 5.177 0.083 RESID 89 (S): C 174.767 174.767 173.239 1.528 RESID 89 (S): CA 56.512 56.512 57.101 -0.589 RESID 89 (S): CB 65.434 65.434 67.198 -1.764 RESID 89 (S): H 8.217 8.217 8.206 0.011 RESID 90 (L): N 128.595 128.595 125.395 3.200 RESID 90 (L): HA 3.420 3.420 4.608 -1.188 RESID 90 (L): C 176.399 176.399 176.956 -0.557 RESID 90 (L): CA 56.558 56.558 55.076 1.482 RESID 90 (L): CB 43.006 43.006 41.922 1.084 RESID 90 (L): H 8.555 8.555 8.859 -0.304 RESID 91 (K): N 128.646 128.646 127.590 1.056 RESID 91 (K): HA 4.330 4.330 4.405 -0.075 RESID 91 (K): C 176.318 176.318 175.909 0.409 RESID 91 (K): CA 56.103 56.103 56.520 -0.417 RESID 91 (K): CB 33.565 33.565 33.859 -0.294 RESID 91 (K): H 9.065 9.065 8.589 0.476 RESID 92 (R): N 118.834 118.834 118.244 0.590 RESID 92 (R): HA 4.220 4.220 4.424 -0.204 RESID 92 (R): C 173.259 173.259 173.501 -0.242 RESID 92 (R): CA 56.259 56.259 56.210 0.049 RESID 92 (R): CB 32.623 32.623 33.369 -0.746 RESID 92 (R): H 7.641 7.641 7.406 0.235 RESID 93 (A): N 127.574 127.574 126.825 0.749 RESID 93 (A): HA 4.870 4.870 4.458 0.412 RESID 93 (A): C 177.037 177.037 175.935 1.102 RESID 93 (A): CA 50.949 50.949 50.940 0.010 RESID 93 (A): CB 21.664 21.664 20.616 1.048 RESID 93 (A): H 8.451 8.451 8.310 0.141 RESID 94 (L): N 123.296 123.296 120.742 2.554 RESID 94 (L): HA 4.250 4.250 4.549 -0.299 RESID 94 (L): C 177.256 177.256 178.581 -1.325 RESID 94 (L): CA 55.137 55.137 53.450 1.687 RESID 94 (L): CB 42.697 42.697 42.951 -0.254 RESID 94 (L): H 8.654 8.654 8.298 0.356 RESID 95 (H): N 116.413 116.413 117.336 -0.923 RESID 95 (H): HA 4.430 4.430 4.464 -0.034 RESID 95 (H): C 174.801 174.801 175.015 -0.214 RESID 95 (H): CA 56.400 56.400 57.831 -1.431 RESID 95 (H): CB 28.218 28.218 30.230 -2.012 RESID 95 (H): H 8.642 8.642 8.319 0.323 RESID 96 (N): N 115.824 115.824 118.625 -2.801 RESID 96 (N): HA 4.450 4.450 4.814 -0.364 RESID 96 (N): C 175.026 175.026 173.299 1.727 RESID 96 (N): CA 53.692 53.692 52.812 0.880 RESID 96 (N): CB 38.056 38.056 39.099 -1.043 RESID 96 (N): H 8.461 8.461 8.045 0.416 RESID 97 (A): N 122.558 122.558 121.291 1.267 RESID 97 (A): HA 4.130 4.130 4.580 -0.450 RESID 97 (A): C 177.337 177.337 175.440 1.897 RESID 97 (A): CA 53.430 53.430 52.049 1.381 RESID 97 (A): CB 20.204 20.204 21.407 -1.203 RESID 97 (A): H 7.791 7.791 7.346 0.445 RESID 98 (E): N 120.504 120.504 122.395 -1.891 RESID 98 (E): HA 4.320 4.320 4.622 -0.302 RESID 98 (E): C 176.154 176.154 174.993 1.161 RESID 98 (E): CA 56.630 56.630 55.808 0.822 RESID 98 (E): CB 29.496 29.496 30.422 -0.926 RESID 98 (E): H 8.478 8.478 8.552 -0.074 RESID 99 (C): N 122.399 122.399 122.210 0.189 RESID 99 (C): HA 4.820 4.820 4.676 0.144 RESID 99 (C): C 174.711 174.711 174.813 -0.102 RESID 99 (C): CA 53.985 53.985 57.800 -3.815 RESID 99 (C): CB 44.177 44.177 29.487 14.690 RESID 99 (C): H 7.978 7.978 8.637 -0.659 RESID 100 (Q): N 123.539 123.539 124.414 -0.875 RESID 100 (Q): HA 4.300 4.300 4.339 -0.039 RESID 100 (Q): C 178.317 178.317 176.377 1.940 RESID 100 (Q): CA 56.157 56.157 55.820 0.337 RESID 100 (Q): CB 29.303 29.303 29.421 -0.118 RESID 100 (Q): H 8.864 8.864 8.574 0.290 RESID 101 (K): N 125.153 125.153 118.318 6.835 RESID 101 (K): HA 4.020 4.020 4.118 -0.098 RESID 101 (K): C 176.669 176.669 176.768 -0.099 RESID 101 (K): CA 59.876 59.876 58.415 1.461 RESID 101 (K): CB 32.760 32.760 32.382 0.378 RESID 101 (K): H 9.063 9.063 8.644 0.419 RESID 102 (T): N 111.208 111.208 111.971 -0.763 RESID 102 (T): HA 5.260 5.260 4.881 0.379 RESID 102 (T): C 173.097 173.097 173.417 -0.320 RESID 102 (T): CA 59.922 59.922 60.285 -0.363 RESID 102 (T): CB 71.788 71.788 71.382 0.406 RESID 102 (T): H 7.706 7.706 7.304 0.402 RESID 103 (V): N 117.395 117.395 119.679 -2.284 RESID 103 (V): HA 4.510 4.510 4.459 0.051 RESID 103 (V): C 174.132 174.132 173.961 0.171 RESID 103 (V): CA 59.538 59.538 59.710 -0.172 RESID 103 (V): CB 35.523 35.523 35.539 -0.016 RESID 103 (V): H 8.192 8.192 8.656 -0.464 RESID 104 (T): N 117.862 117.862 119.067 -1.205 RESID 104 (T): HA 5.098 5.098 5.137 -0.039 RESID 104 (T): C 173.646 173.646 173.361 0.285 RESID 104 (T): CA 61.458 61.458 61.427 0.031 RESID 104 (T): CB 71.177 71.177 70.845 0.332 RESID 104 (T): H 8.332 8.332 8.076 0.256 RESID 105 (I): N 124.431 124.431 125.354 -0.923 RESID 105 (I): HA 4.670 4.670 4.624 0.046 RESID 105 (I): C 174.296 174.296 173.109 1.187 RESID 105 (I): CA 59.695 59.695 60.012 -0.317 RESID 105 (I): CB 41.116 41.116 41.930 -0.814 RESID 105 (I): H 8.868 8.868 8.784 0.084 RESID 106 (S): N 118.430 118.430 123.421 -4.991 RESID 106 (S): HA 3.760 3.760 5.293 -1.533 RESID 106 (S): C 173.441 173.441 173.189 0.252 RESID 106 (S): CA 56.877 56.877 56.961 -0.084 RESID 106 (S): CB 67.115 67.115 65.273 1.842 RESID 106 (S): H 8.559 8.559 8.643 -0.084 RESID 107 (K): N 121.976 121.976 124.916 -2.940 RESID 107 (K): CA 53.625 53.625 53.025 0.600 RESID 107 (K): CB 35.515 35.515 35.998 -0.483 RESID 107 (K): H 9.060 9.060 9.047 0.013 RESID 108 (P): HA 4.940 4.940 4.472 0.468 RESID 108 (P): C 176.741 176.741 176.010 0.731 RESID 108 (P): CA 62.870 62.870 63.374 -0.504 RESID 108 (P): CB 32.590 32.590 31.587 1.003 RESID 109 (C): N 118.313 118.313 122.905 -4.592 RESID 109 (C): HA 4.501 4.501 4.932 -0.431 RESID 109 (C): C 173.369 173.369 174.535 -1.166 RESID 109 (C): CA 55.950 55.950 58.452 -2.502 RESID 109 (C): CB 44.620 44.620 31.347 13.273 RESID 109 (C): H 8.237 8.237 8.199 0.038 RESID 110 (G): N 108.677 108.677 108.450 0.227 RESID 110 (G): C 173.455 173.455 173.556 -0.101 RESID 110 (G): CA 45.276 45.276 45.453 -0.177 RESID 110 (G): H 8.220 8.220 8.372 -0.152 RESID 111 (K): N 121.361 121.361 122.728 -1.367 RESID 111 (K): HA 4.270 4.270 4.615 -0.345 RESID 111 (K): C 176.597 176.597 174.942 1.655 RESID 111 (K): CA 56.420 56.420 55.623 0.796 RESID 111 (K): CB 33.470 33.470 32.289 1.181 RESID 111 (K): H 8.239 8.239 8.363 -0.124 RESID 112 (L): N 123.971 123.971 122.816 1.155 RESID 112 (L): HA 4.410 4.410 4.719 -0.309 RESID 112 (L): C 177.404 177.404 177.484 -0.080 RESID 112 (L): CA 55.150 55.150 53.768 1.382 RESID 112 (L): CB 42.349 42.349 44.248 -1.899 RESID 112 (L): H 8.340 8.340 8.014 0.326 RESID 113 (T): N 116.653 116.653 115.308 1.345 RESID 113 (T): HA 4.310 4.310 4.382 -0.072 RESID 113 (T): C 174.082 174.082 174.195 -0.113 RESID 113 (T): CA 61.676 61.676 61.348 0.328 RESID 113 (T): CB 69.090 69.090 69.531 -0.441 RESID 113 (T): H 8.150 8.150 8.281 -0.131 RESID 114 (K): N 125.770 125.770 120.640 5.130 RESID 114 (K): CA 54.157 54.157 54.323 -0.166 RESID 114 (K): CB 32.820 32.820 32.316 0.505 RESID 114 (K): H 8.290 8.290 8.352 -0.062 RESID 115 (P): HA 4.350 4.350 4.367 -0.017 RESID 115 (P): C 176.679 176.679 176.248 0.431 RESID 115 (P): CA 62.960 62.960 62.942 0.018 RESID 115 (P): CB 31.860 31.860 32.300 -0.440 RESID 116 (K): N 123.818 123.818 119.293 4.525 RESID 116 (K): CA 54.338 54.338 54.898 -0.560 RESID 116 (K): CB 32.913 32.913 31.440 1.473 RESID 116 (K): H 8.441 8.441 8.208 0.233 RESID 117 (P): HA 4.403 4.403 4.373 0.030 RESID 117 (P): C 177.038 177.038 176.609 0.429 RESID 117 (P): CA 63.360 63.360 63.419 -0.059 RESID 117 (P): CB 32.060 32.060 31.378 0.682 RESID 118 (Q): N 121.596 121.596 119.539 2.057 RESID 118 (Q): HA 4.270 4.270 3.891 0.379 RESID 118 (Q): C 175.963 175.963 175.165 0.798 RESID 118 (Q): CA 55.916 55.916 56.127 -0.211 RESID 118 (Q): CB 29.743 29.743 26.667 3.076 RESID 118 (Q): H 8.510 8.510 8.676 -0.166 RESID 119 (A): N 126.073 126.073 122.839 3.234 RESID 119 (A): HA 4.270 4.270 4.290 -0.020 RESID 119 (A): C 177.921 177.921 176.926 0.995 RESID 119 (A): CA 52.765 52.765 52.219 0.546 RESID 119 (A): CB 19.501 19.501 18.953 0.548 RESID 119 (A): H 8.389 8.389 7.699 0.690 RESID 120 (E): N 121.107 121.107 125.641 -4.534 RESID 120 (E): HA 4.260 4.260 4.253 0.007 RESID 120 (E): C 176.819 176.819 176.621 0.198 RESID 120 (E): CA 56.680 56.680 56.801 -0.121 RESID 120 (E): CB 30.482 30.482 29.383 1.099 RESID 120 (E): H 8.441 8.441 8.532 -0.091 RESID 121 (S): N 117.791 117.791 120.884 -3.093 RESID 121 (S): HA 4.410 4.410 4.579 -0.169 RESID 121 (S): C 174.892 174.892 175.468 -0.576 RESID 121 (S): CA 58.548 58.548 59.032 -0.484 RESID 121 (S): CB 63.668 63.668 63.434 0.234 RESID 121 (S): H 8.379 8.379 8.846 -0.467 RESID 122 (K): N 123.955 123.955 122.308 1.647 RESID 122 (K): CA 56.474 56.474 57.986 -1.512 RESID 122 (K): CB 33.335 33.335 32.715 0.620 RESID 122 (K): H 8.329 8.329 7.835 0.494 RESID 125 (K): HA 4.310 4.310 3.851 0.459 RESID 125 (K): C 176.721 176.721 177.600 -0.879 RESID 125 (K): CA 56.580 56.580 57.973 -1.393 RESID 125 (K): CB 32.810 32.810 31.341 1.468 RESID 126 (K): N 122.569 122.569 117.609 4.960 RESID 126 (K): HA 4.320 4.320 3.801 0.519 RESID 126 (K): C 176.512 176.512 177.436 -0.924 RESID 126 (K): CA 56.440 56.440 58.729 -2.289 RESID 126 (K): CB 33.057 33.057 31.713 1.343 RESID 126 (K): H 8.169 8.169 8.353 -0.184 RESID 127 (E): N 123.450 123.450 117.993 5.457 RESID 127 (E): HA 4.310 4.310 3.888 0.422 RESID 127 (E): C 176.800 176.800 177.321 -0.521 RESID 127 (E): CA 56.474 56.474 58.513 -2.039 RESID 127 (E): CB 30.620 30.620 29.020 1.600 RESID 127 (E): H 8.459 8.459 8.428 0.031 RESID 128 (G): N 110.800 110.800 108.705 2.095 RESID 128 (G): CA 45.300 45.300 45.278 0.022 RESID 128 (G): H 8.440 8.440 8.111 0.329 RESID 129 (K): HA 4.270 4.270 4.047 0.223 RESID 129 (K): C 176.516 176.516 175.344 1.172 RESID 129 (K): CA 56.480 56.480 56.074 0.406 RESID 129 (K): CB 32.860 32.860 32.447 0.413 RESID 130 (K): N 124.071 124.071 125.182 -1.111 RESID 130 (K): HA 4.270 4.270 4.186 0.084 RESID 130 (K): C 176.545 176.545 176.930 -0.385 RESID 130 (K): CA 56.495 56.495 56.713 -0.218 RESID 130 (K): CB 33.020 33.020 32.234 0.786 RESID 130 (K): H 8.409 8.409 8.526 -0.117 RESID 131 (Q): N 122.710 122.710 124.042 -1.332 RESID 131 (Q): HA 4.440 4.440 4.164 0.276 RESID 131 (Q): C 175.866 175.866 175.764 0.102 RESID 131 (Q): CA 56.016 56.016 57.428 -1.412 RESID 131 (Q): CB 29.663 29.663 29.296 0.367 RESID 131 (Q): H 8.467 8.467 8.439 0.028 RESID 132 (E): N 123.586 123.586 116.698 6.888 RESID 132 (E): HA 4.250 4.250 4.510 -0.260 RESID 132 (E): C 176.354 176.354 175.066 1.288 RESID 132 (E): CA 56.537 56.537 56.124 0.413 RESID 132 (E): CB 30.614 30.614 30.652 -0.038 RESID 132 (E): H 8.490 8.490 8.222 0.268 RESID 133 (K): N 123.918 123.918 125.980 -2.062 RESID 133 (K): HA 4.280 4.280 4.434 -0.154 RESID 133 (K): C 176.232 176.232 175.478 0.754 RESID 133 (K): CA 56.311 56.311 56.939 -0.628 RESID 133 (K): CB 33.137 33.137 33.332 -0.195 RESID 133 (K): H 8.373 8.373 8.448 -0.075 RESID 134 (M): N 122.994 122.994 123.220 -0.226 RESID 134 (M): HA 4.480 4.480 4.718 -0.238 RESID 134 (M): C 175.946 175.946 175.093 0.853 RESID 134 (M): CA 55.563 55.563 55.422 0.140 RESID 134 (M): CB 32.010 32.010 33.296 -1.286 RESID 134 (M): H 8.436 8.436 8.320 0.116 RESID 135 (L): N 124.454 124.454 125.935 -1.481 RESID 135 (L): HA 4.380 4.380 4.745 -0.365 RESID 135 (L): C 176.158 176.158 175.934 0.224 RESID 135 (L): CA 55.225 55.225 54.738 0.487 RESID 135 (L): CB 42.654 42.654 44.193 -1.539 RESID 135 (L): H 8.285 8.285 8.227 0.058 N HA C CA CB H RESID 6 (P): ----- -0.202 -0.226 0.479 -0.474 ----- RESID 7 (E): 2.228 -0.133 1.014 0.434 2.671 -0.008 RESID 8 (K): 4.587 0.365 0.753 -0.592 2.080 0.423 RESID 9 (K): 3.445 0.223 -0.039 -0.098 0.349 0.748 RESID 10 (V): -0.023 -0.182 0.107 0.998 -1.128 -0.095 RESID 11 (K): 2.236 -0.060 0.361 -0.269 0.242 0.050 RESID 12 (K): 3.482 0.001 -0.299 0.669 0.484 0.119 RESID 13 (S): 1.352 0.176 0.666 -0.680 2.068 -0.088 RESID 14 (D): 1.536 -0.251 -0.285 1.317 -2.416 0.609 RESID 15 (C): 2.261 -0.380 0.413 -1.789 15.779 -0.578 RESID 16 (G): 3.539 ----- 0.718 -1.153 ----- 0.348 RESID 17 (E): -4.052 -0.144 1.459 1.789 -2.038 -0.049 RESID 18 (W): 1.642 -0.246 -0.167 0.795 1.410 -0.008 RESID 19 (Q): 0.618 0.073 0.692 -0.352 -0.203 1.038 RESID 20 (W): -1.304 0.281 0.761 0.292 1.760 0.131 RESID 21 (S): 2.750 -0.517 0.027 -0.089 1.435 0.150 RESID 22 (V): -2.945 -0.193 -0.038 0.892 -0.404 -0.181 RESID 23 (C): -2.016 0.003 -1.885 -2.350 16.502 0.002 RESID 24 (V): 6.131 -0.370 ----- 1.148 0.389 0.484 RESID 25 (P): ----- -0.187 0.205 -0.332 -0.471 ----- RESID 26 (T): 2.320 -0.228 -0.160 1.181 -0.338 0.330 RESID 27 (S): 0.974 -0.078 -0.458 -0.767 0.376 1.177 RESID 28 (G): -1.813 ----- -1.550 -0.740 ----- -0.322 RESID 29 (D): -2.467 0.075 0.217 -0.013 2.838 0.288 RESID 30 (C): -5.451 -0.275 -2.864 -3.618 21.188 -0.164 RESID 31 (G): -1.796 ----- 0.944 -0.700 ----- 1.245 RESID 32 (L): 1.919 0.350 0.545 0.295 0.835 0.046 RESID 33 (G): 3.681 ----- 1.815 1.386 ----- 0.127 RESID 34 (T): 1.564 -0.071 -0.508 0.475 0.625 -0.405 RESID 35 (R): -0.600 0.100 -0.278 -1.171 -1.379 0.157 RESID 36 (E): -0.676 0.368 0.988 0.353 0.415 0.055 RESID 37 (G): 5.725 ----- 0.192 -0.164 ----- 0.373 RESID 38 (T): -0.858 0.267 -0.024 -0.515 0.652 0.697 RESID 39 (R): -0.993 0.260 1.070 -0.488 0.344 -0.675 RESID 40 (T): -0.241 -0.183 -0.419 0.766 -0.599 0.390 RESID 41 (G): 2.513 ----- -0.309 1.625 ----- -0.012 RESID 42 (A): 8.747 -0.186 0.269 0.805 0.427 0.442 RESID 43 (E): -0.264 0.039 0.541 -0.765 -0.465 0.674 RESID 44 (C): 1.901 ----- 0.596 -3.708 15.432 -0.544 RESID 45 (K): 0.967 -0.188 0.660 0.966 -0.915 0.449 RESID 46 (Q): 0.329 0.262 1.221 -0.618 -1.252 -0.278 RESID 47 (T): -7.161 0.006 0.542 -0.928 -0.247 0.184 RESID 48 (M): -2.782 0.417 -0.554 0.485 -0.231 -0.591 RESID 49 (K): 0.248 -0.333 -1.329 0.247 -0.125 -0.938 RESID 50 (T): 0.901 0.131 -0.276 0.587 0.290 -0.119 RESID 51 (Q): -0.424 -0.038 -0.136 -0.332 1.662 -0.027 RESID 52 (R): 2.210 -0.252 -0.990 1.246 1.140 0.074 RESID 53 (C): -4.543 -0.309 -3.977 -5.070 18.431 -0.787 RESID 54 (K): -0.286 0.259 -0.008 0.124 1.704 0.141 RESID 55 (I): 0.723 0.188 ----- -1.048 2.695 0.198 RESID 56 (P): ----- -0.032 0.600 0.463 0.214 ----- RESID 57 (C): 6.941 0.004 1.108 -4.668 15.497 0.825 RESID 58 (N): 1.461 -0.040 0.338 0.118 -0.182 -0.128 RESID 59 (W): 5.220 0.236 0.326 -0.016 2.642 -0.110 RESID 60 (K): 3.652 -0.309 0.800 0.406 -0.508 -0.175 RESID 61 (K): 0.600 -0.522 1.654 0.799 -0.713 -0.537 RESID 62 (Q): 0.765 -0.138 0.815 1.215 -0.393 -0.349 RESID 63 (F): -0.810 -0.033 -0.392 -0.311 1.643 -0.161 RESID 64 (G): -0.035 ----- -0.370 -0.304 ----- 0.041 RESID 65 (A): 2.810 0.155 -0.164 -0.121 2.128 -0.212 RESID 66 (E): -0.019 -0.063 -1.445 -0.248 -0.367 0.059 RESID 67 (C): 2.280 -0.463 -1.493 -3.942 11.497 -0.283 RESID 68 (K): 3.300 0.087 0.573 -1.488 -1.382 0.143 RESID 69 (Y): 1.279 -0.718 -0.545 1.489 0.538 0.218 RESID 70 (Q): -1.624 -0.150 1.719 -0.209 -2.473 0.306 RESID 71 (F): 2.883 0.052 1.516 1.716 1.207 0.309 RESID 72 (Q): -1.160 -0.180 2.244 0.722 -1.933 -0.780 RESID 73 (A): -1.693 -0.418 2.312 1.433 1.527 -0.513 RESID 74 (W): -4.560 -0.267 2.488 0.720 0.372 -0.444 RESID 75 (G): 3.517 ----- 5.474 -0.062 ----- 0.941 RESID 76 (E): -2.715 -0.335 1.363 0.742 -0.638 0.149 RESID 77 (C): -2.907 -0.047 -1.190 -2.601 13.285 0.239 RESID 78 (D): 4.701 -1.377 0.395 -1.265 0.185 -0.293 RESID 79 (L): 1.619 -0.130 0.472 -0.361 -0.272 0.171 RESID 80 (N): -2.119 0.060 0.836 0.741 0.948 0.326 RESID 81 (T): -0.582 -0.190 -0.128 0.175 0.830 0.056 RESID 82 (A): 0.412 -0.216 0.469 0.288 -0.288 0.790 RESID 83 (L): 0.087 0.330 1.437 0.462 2.491 0.060 RESID 84 (K): 1.107 0.190 0.296 -0.995 0.393 0.423 RESID 85 (T): -3.685 0.391 0.015 0.030 1.539 0.506 RESID 86 (R): -2.033 ----- -0.868 1.703 -1.458 -0.095 RESID 87 (T): -0.170 0.141 -0.176 -0.862 0.831 0.146 RESID 88 (G): 2.051 ----- -0.590 0.696 ----- 0.157 RESID 89 (S): 1.092 0.083 1.528 -0.589 -1.764 0.011 RESID 90 (L): 3.200 -1.188 -0.557 1.482 1.084 -0.304 RESID 91 (K): 1.056 -0.075 0.409 -0.417 -0.294 0.476 RESID 92 (R): 0.590 -0.204 -0.242 0.049 -0.746 0.235 RESID 93 (A): 0.749 0.412 1.102 0.010 1.048 0.141 RESID 94 (L): 2.554 -0.299 -1.325 1.687 -0.254 0.356 RESID 95 (H): -0.923 -0.034 -0.214 -1.431 -2.012 0.323 RESID 96 (N): -2.801 -0.364 1.727 0.880 -1.043 0.416 RESID 97 (A): 1.267 -0.450 1.897 1.381 -1.203 0.445 RESID 98 (E): -1.891 -0.302 1.161 0.822 -0.926 -0.074 RESID 99 (C): 0.189 0.144 -0.102 -3.815 14.690 -0.659 RESID 100 (Q): -0.875 -0.039 1.940 0.337 -0.118 0.290 RESID 101 (K): 6.835 -0.098 -0.099 1.461 0.378 0.419 RESID 102 (T): -0.763 0.379 -0.320 -0.363 0.406 0.402 RESID 103 (V): -2.284 0.051 0.171 -0.172 -0.016 -0.464 RESID 104 (T): -1.205 -0.039 0.285 0.031 0.332 0.256 RESID 105 (I): -0.923 0.046 1.187 -0.317 -0.814 0.084 RESID 106 (S): -4.991 -1.533 0.252 -0.084 1.842 -0.084 RESID 107 (K): -2.940 ----- ----- 0.600 -0.483 0.013 RESID 108 (P): ----- 0.468 0.731 -0.504 1.003 ----- RESID 109 (C): -4.592 -0.431 -1.166 -2.502 13.273 0.038 RESID 110 (G): 0.227 ----- -0.101 -0.177 ----- -0.152 RESID 111 (K): -1.367 -0.345 1.655 0.796 1.181 -0.124 RESID 112 (L): 1.155 -0.309 -0.080 1.382 -1.899 0.326 RESID 113 (T): 1.345 -0.072 -0.113 0.328 -0.441 -0.131 RESID 114 (K): 5.130 ----- ----- -0.166 0.505 -0.062 RESID 115 (P): ----- -0.017 0.431 0.018 -0.440 ----- RESID 116 (K): 4.525 ----- ----- -0.560 1.473 0.233 RESID 117 (P): ----- 0.030 0.429 -0.059 0.682 ----- RESID 118 (Q): 2.057 0.379 0.798 -0.211 3.076 -0.166 RESID 119 (A): 3.234 -0.020 0.995 0.546 0.548 0.690 RESID 120 (E): -4.534 0.007 0.198 -0.121 1.099 -0.091 RESID 121 (S): -3.093 -0.169 -0.576 -0.484 0.234 -0.467 RESID 122 (K): 1.647 ----- ----- -1.512 0.620 0.494 RESID 125 (K): ----- 0.459 -0.879 -1.393 1.468 ----- RESID 126 (K): 4.960 0.519 -0.924 -2.289 1.343 -0.184 RESID 127 (E): 5.457 0.422 -0.521 -2.039 1.600 0.031 RESID 128 (G): 2.095 ----- ----- 0.022 ----- 0.329 RESID 129 (K): ----- 0.223 1.172 0.406 0.413 ----- RESID 130 (K): -1.111 0.084 -0.385 -0.218 0.786 -0.117 RESID 131 (Q): -1.332 0.276 0.102 -1.412 0.367 0.028 RESID 132 (E): 6.888 -0.260 1.288 0.413 -0.038 0.268 RESID 133 (K): -2.062 -0.154 0.754 -0.628 -0.195 -0.075 RESID 134 (M): -0.226 -0.238 0.853 0.140 -1.286 0.116 RESID 135 (L): -1.481 -0.365 0.224 0.487 -1.539 0.058 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 121 Average Difference: -0.567 +/- 2.873 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 127 Average Difference: 0.086 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 121 Average Difference: -0.277 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 129 Average Difference: 0.158 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 4.739 ppm Count: 118 Average Difference: -1.553 +/- 4.496 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 121 Average Difference: -0.086 +/- 0.393 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.740 121.740 122.772 -1.032 RESID 2 (K): CA 56.298 56.298 56.092 0.207 RESID 2 (K): CB 33.384 33.384 32.873 0.511 RESID 2 (K): H 8.229 8.229 8.278 -0.049 RESID 6 (P): HA 4.400 4.400 4.553 -0.153 RESID 6 (P): C 176.964 176.964 176.450 0.514 RESID 6 (P): CA 63.200 63.200 62.524 0.676 RESID 6 (P): CB 32.100 32.100 32.602 -0.502 RESID 7 (E): N 122.285 122.285 120.330 1.955 RESID 7 (E): HA 4.260 4.260 4.415 -0.155 RESID 7 (E): C 176.226 176.226 175.826 0.400 RESID 7 (E): CA 56.493 56.493 56.416 0.076 RESID 7 (E): CB 30.610 30.610 29.441 1.169 RESID 7 (E): H 8.551 8.551 8.450 0.101 RESID 8 (K): N 122.572 122.572 126.795 -4.223 RESID 8 (K): HA 4.310 4.310 4.454 -0.144 RESID 8 (K): C 176.541 176.541 174.887 1.654 RESID 8 (K): CA 56.440 56.440 56.905 -0.465 RESID 8 (K): CB 33.195 33.195 32.765 0.430 RESID 8 (K): H 8.346 8.346 8.616 -0.270 RESID 9 (K): N 123.843 123.843 122.121 1.722 RESID 9 (K): HA 4.330 4.330 4.024 0.306 RESID 9 (K): C 176.390 176.390 175.513 0.877 RESID 9 (K): CA 56.537 56.537 56.669 -0.132 RESID 9 (K): CB 33.160 33.160 31.684 1.476 RESID 9 (K): H 8.505 8.505 8.359 0.146 RESID 10 (V): N 123.043 123.043 123.157 -0.114 RESID 10 (V): HA 4.080 4.080 4.096 -0.016 RESID 10 (V): C 175.887 175.887 176.154 -0.267 RESID 10 (V): CA 62.159 62.159 62.464 -0.305 RESID 10 (V): CB 33.080 33.080 33.090 -0.010 RESID 10 (V): H 8.206 8.206 8.388 -0.182 RESID 11 (K): N 126.952 126.952 125.807 1.145 RESID 11 (K): HA 4.320 4.320 4.331 -0.011 RESID 11 (K): C 176.257 176.257 176.704 -0.447 RESID 11 (K): CA 56.085 56.085 56.623 -0.538 RESID 11 (K): CB 33.320 33.320 32.765 0.555 RESID 11 (K): H 8.433 8.433 8.412 0.021 RESID 12 (K): N 125.023 125.023 122.441 2.582 RESID 12 (K): HA 4.260 4.260 3.987 0.273 RESID 12 (K): C 176.306 176.306 175.649 0.657 RESID 12 (K): CA 56.605 56.605 57.276 -0.671 RESID 12 (K): CB 33.443 33.443 31.358 2.085 RESID 12 (K): H 8.446 8.446 8.871 -0.425 RESID 13 (S): N 117.836 117.836 115.189 2.647 RESID 13 (S): HA 4.460 4.460 4.759 -0.299 RESID 13 (S): C 174.456 174.456 173.281 1.175 RESID 13 (S): CA 57.950 57.950 57.977 -0.027 RESID 13 (S): CB 64.048 64.048 66.806 -2.758 RESID 13 (S): H 8.353 8.353 8.338 0.015 RESID 14 (D): N 124.256 124.256 125.271 -1.015 RESID 14 (D): HA 4.570 4.570 4.902 -0.332 RESID 14 (D): C 175.559 175.559 176.845 -1.286 RESID 14 (D): CA 54.045 54.045 53.605 0.440 RESID 14 (D): CB 41.037 41.037 41.962 -0.925 RESID 14 (D): H 8.479 8.479 8.779 -0.300 RESID 15 (C): N 117.954 117.954 121.609 -3.655 RESID 15 (C): HA 4.650 4.650 4.053 0.597 RESID 15 (C): C 175.354 175.354 175.460 -0.106 RESID 15 (C): CA 55.413 55.413 60.066 -4.653 RESID 15 (C): CB 43.497 43.497 26.771 16.726 RESID 15 (C): H 7.901 7.901 9.149 -1.248 RESID 16 (G): N 112.694 112.694 108.865 3.829 RESID 16 (G): C 172.300 172.300 171.661 0.639 RESID 16 (G): CA 44.224 44.224 44.618 -0.394 RESID 16 (G): H 8.447 8.447 8.115 0.332 RESID 17 (E): N 118.500 118.500 120.767 -2.267 RESID 17 (E): HA 4.090 4.090 4.320 -0.230 RESID 17 (E): C 177.571 177.571 176.070 1.501 RESID 17 (E): CA 55.900 55.900 53.836 2.064 RESID 17 (E): CB 30.500 30.500 31.438 -0.938 RESID 17 (E): H 8.250 8.250 8.184 0.066 RESID 18 (W): N 122.718 122.718 121.750 0.968 RESID 18 (W): HA 4.040 4.040 4.553 -0.513 RESID 18 (W): C 176.310 176.310 176.533 -0.223 RESID 18 (W): CA 58.515 58.515 56.983 1.532 RESID 18 (W): CB 30.365 30.365 29.260 1.105 RESID 18 (W): H 8.319 8.319 8.395 -0.076 RESID 19 (Q): N 123.305 123.305 121.808 1.497 RESID 19 (Q): HA 4.530 4.530 4.485 0.045 RESID 19 (Q): C 175.571 175.571 175.035 0.536 RESID 19 (Q): CA 54.186 54.186 55.036 -0.850 RESID 19 (Q): CB 29.897 29.897 29.913 -0.017 RESID 19 (Q): H 9.140 9.140 8.873 0.267 RESID 20 (W): N 125.311 125.311 126.092 -0.781 RESID 20 (W): HA 5.290 5.290 4.946 0.344 RESID 20 (W): C 177.596 177.596 176.587 1.009 RESID 20 (W): CA 56.651 56.651 56.259 0.392 RESID 20 (W): CB 32.720 32.720 31.374 1.346 RESID 20 (W): H 8.783 8.783 8.628 0.155 RESID 21 (S): N 120.041 120.041 117.832 2.209 RESID 21 (S): HA 4.440 4.440 4.922 -0.482 RESID 21 (S): C 173.795 173.795 173.211 0.584 RESID 21 (S): CA 57.292 57.292 56.915 0.377 RESID 21 (S): CB 65.435 65.435 64.787 0.648 RESID 21 (S): H 9.173 9.173 8.750 0.423 RESID 22 (V): N 115.336 115.336 116.883 -1.547 RESID 22 (V): HA 4.130 4.130 4.290 -0.160 RESID 22 (V): C 175.183 175.183 175.446 -0.263 RESID 22 (V): CA 62.008 62.008 60.608 1.400 RESID 22 (V): CB 32.859 32.859 33.781 -0.922 RESID 22 (V): H 8.099 8.099 8.212 -0.113 RESID 23 (C): N 122.154 122.154 124.985 -2.831 RESID 23 (C): HA 4.330 4.330 4.324 0.006 RESID 23 (C): C 173.335 173.335 175.109 -1.774 RESID 23 (C): CA 56.598 56.598 58.752 -2.154 RESID 23 (C): CB 42.166 42.166 25.029 17.137 RESID 23 (C): H 8.433 8.433 8.458 -0.025 RESID 24 (V): N 133.008 133.008 126.637 6.371 RESID 24 (V): HA 4.260 4.260 4.740 -0.480 RESID 24 (V): CA 59.409 59.409 58.179 1.230 RESID 24 (V): CB 33.572 33.572 33.941 -0.369 RESID 24 (V): H 8.790 8.790 8.296 0.494 RESID 25 (P): HA 4.380 4.380 4.603 -0.223 RESID 25 (P): C 176.853 176.853 176.587 0.266 RESID 25 (P): CA 62.700 62.700 62.658 0.042 RESID 25 (P): CB 31.600 31.600 32.601 -1.001 RESID 26 (T): N 121.729 121.729 116.339 5.390 RESID 26 (T): HA 3.970 3.970 4.408 -0.438 RESID 26 (T): C 174.891 174.891 174.894 -0.003 RESID 26 (T): CA 65.598 65.598 63.704 1.894 RESID 26 (T): CB 69.136 69.136 69.673 -0.537 RESID 26 (T): H 9.199 9.199 8.470 0.729 RESID 27 (S): N 115.495 115.495 115.431 0.064 RESID 27 (S): HA 4.590 4.590 4.647 -0.057 RESID 27 (S): C 173.700 173.700 175.593 -1.893 RESID 27 (S): CA 57.326 57.326 57.398 -0.072 RESID 27 (S): CB 64.749 64.749 64.119 0.630 RESID 27 (S): H 8.676 8.676 7.725 0.951 RESID 28 (G): N 111.492 111.492 109.831 1.661 RESID 28 (G): C 173.803 173.803 174.767 -0.964 RESID 28 (G): CA 45.965 45.965 46.437 -0.472 RESID 28 (G): H 8.482 8.482 8.806 -0.324 RESID 29 (D): N 118.893 118.893 118.350 0.543 RESID 29 (D): HA 4.750 4.750 4.756 -0.006 RESID 29 (D): C 175.806 175.806 175.097 0.709 RESID 29 (D): CA 53.476 53.476 54.015 -0.539 RESID 29 (D): CB 42.140 42.140 43.049 -0.909 RESID 29 (D): H 8.412 8.412 8.290 0.122 RESID 30 (C): N 113.937 113.937 120.435 -6.498 RESID 30 (C): HA 3.840 3.840 4.746 -0.906 RESID 30 (C): C 170.767 170.767 172.930 -2.163 RESID 30 (C): CA 56.060 56.060 59.275 -3.215 RESID 30 (C): CB 47.900 47.900 27.632 20.268 RESID 30 (C): H 7.983 7.983 7.784 0.199 RESID 31 (G): N 110.972 110.972 113.453 -2.481 RESID 31 (G): C 173.804 173.804 173.357 0.447 RESID 31 (G): CA 44.043 44.043 44.578 -0.535 RESID 31 (G): H 9.376 9.376 7.894 1.482 RESID 32 (L): N 123.077 123.077 121.502 1.575 RESID 32 (L): HA 4.440 4.440 4.234 0.206 RESID 32 (L): C 177.802 177.802 177.707 0.095 RESID 32 (L): CA 55.904 55.904 55.050 0.854 RESID 32 (L): CB 42.825 42.825 41.714 1.111 RESID 32 (L): H 8.493 8.493 8.487 0.006 RESID 33 (G): N 110.436 110.436 108.951 1.485 RESID 33 (G): C 174.279 174.279 173.493 0.786 RESID 33 (G): CA 45.930 45.930 44.234 1.696 RESID 33 (G): H 8.658 8.658 8.405 0.253 RESID 34 (T): N 113.118 113.118 115.515 -2.397 RESID 34 (T): HA 5.166 5.166 5.114 0.052 RESID 34 (T): C 173.246 173.246 172.807 0.439 RESID 34 (T): CA 60.776 60.776 61.939 -1.163 RESID 34 (T): CB 72.892 72.892 72.901 -0.009 RESID 34 (T): H 8.040 8.040 8.653 -0.613 RESID 35 (R): N 120.371 120.371 122.809 -2.438 RESID 35 (R): HA 4.980 4.980 4.798 0.182 RESID 35 (R): C 173.802 173.802 173.536 0.266 RESID 35 (R): CA 54.100 54.100 55.258 -1.158 RESID 35 (R): CB 33.790 33.790 34.479 -0.689 RESID 35 (R): H 9.104 9.104 9.091 0.013 RESID 36 (E): N 122.259 122.259 124.594 -2.335 RESID 36 (E): HA 5.160 5.160 5.172 -0.012 RESID 36 (E): C 175.960 175.960 175.774 0.186 RESID 36 (E): CA 55.209 55.209 55.397 -0.188 RESID 36 (E): CB 32.652 32.652 32.517 0.135 RESID 36 (E): H 8.750 8.750 8.692 0.058 RESID 37 (G): N 116.895 116.895 111.386 5.509 RESID 37 (G): C 173.097 173.097 172.754 0.343 RESID 37 (G): CA 44.195 44.195 44.043 0.152 RESID 37 (G): H 9.479 9.479 9.213 0.266 RESID 38 (T): N 114.848 114.848 114.594 0.254 RESID 38 (T): HA 5.540 5.540 5.439 0.101 RESID 38 (T): C 173.004 173.004 172.887 0.117 RESID 38 (T): CA 59.751 59.751 60.227 -0.476 RESID 38 (T): CB 72.666 72.666 72.258 0.408 RESID 38 (T): H 8.485 8.485 8.072 0.413 RESID 39 (R): N 119.072 119.072 122.844 -3.772 RESID 39 (R): HA 4.640 4.640 4.779 -0.139 RESID 39 (R): C 174.649 174.649 173.845 0.804 RESID 39 (R): CA 54.587 54.587 54.815 -0.227 RESID 39 (R): CB 33.285 33.285 33.196 0.089 RESID 39 (R): H 8.231 8.231 9.098 -0.867 RESID 40 (T): N 111.009 111.009 114.818 -3.809 RESID 40 (T): HA 4.440 4.440 5.038 -0.598 RESID 40 (T): C 173.890 173.890 174.592 -0.702 RESID 40 (T): CA 60.431 60.431 59.750 0.681 RESID 40 (T): CB 71.163 71.163 71.323 -0.160 RESID 40 (T): H 8.097 8.097 8.136 -0.039 RESID 41 (G): N 110.094 110.094 107.875 2.219 RESID 41 (G): C 174.489 174.489 174.281 0.208 RESID 41 (G): CA 45.487 45.487 43.466 2.021 RESID 41 (G): H 8.146 8.146 8.307 -0.161 RESID 42 (A): N 130.030 130.030 120.918 9.112 RESID 42 (A): HA 4.150 4.150 4.203 -0.053 RESID 42 (A): C 179.063 179.063 178.352 0.711 RESID 42 (A): CA 54.737 54.737 53.927 0.810 RESID 42 (A): CB 19.258 19.258 18.863 0.395 RESID 42 (A): H 8.844 8.844 8.321 0.523 RESID 43 (E): N 116.721 116.721 116.394 0.327 RESID 43 (E): HA 4.350 4.350 4.328 0.022 RESID 43 (E): C 175.825 175.825 175.426 0.399 RESID 43 (E): CA 54.964 54.964 55.818 -0.854 RESID 43 (E): CB 29.372 29.372 29.200 0.172 RESID 43 (E): H 9.070 9.070 8.224 0.846 RESID 44 (C): N 120.031 120.031 115.386 4.645 RESID 44 (C): C 174.887 174.887 174.666 0.221 RESID 44 (C): CA 55.287 55.287 58.478 -3.191 RESID 44 (C): CB 41.215 41.215 24.951 16.264 RESID 44 (C): H 7.427 7.427 7.538 -0.111 RESID 45 (K): N 127.192 127.192 119.043 8.149 RESID 45 (K): HA 4.220 4.220 4.253 -0.033 RESID 45 (K): C 176.464 176.464 176.553 -0.089 RESID 45 (K): CA 57.793 57.793 56.670 1.123 RESID 45 (K): CB 32.251 32.251 33.177 -0.926 RESID 45 (K): H 8.655 8.655 7.959 0.696 RESID 46 (Q): N 119.454 119.454 117.424 2.030 RESID 46 (Q): HA 4.690 4.690 4.950 -0.260 RESID 46 (Q): C 175.524 175.524 175.464 0.060 RESID 46 (Q): CA 55.759 55.759 54.947 0.812 RESID 46 (Q): CB 29.672 29.672 31.719 -2.047 RESID 46 (Q): H 7.831 7.831 8.307 -0.476 RESID 47 (T): N 116.122 116.122 120.401 -4.279 RESID 47 (T): HA 4.701 4.701 4.691 0.010 RESID 47 (T): C 173.458 173.458 173.180 0.278 RESID 47 (T): CA 61.693 61.693 62.110 -0.417 RESID 47 (T): CB 69.773 69.773 70.634 -0.861 RESID 47 (T): H 8.633 8.633 9.052 -0.419 RESID 48 (M): N 121.378 121.378 124.241 -2.863 RESID 48 (M): HA 5.610 5.610 5.373 0.237 RESID 48 (M): C 174.850 174.850 175.089 -0.239 RESID 48 (M): CA 55.321 55.321 54.419 0.902 RESID 48 (M): CB 36.529 36.529 36.807 -0.278 RESID 48 (M): H 7.838 7.838 8.682 -0.844 RESID 49 (K): N 123.748 123.748 121.353 2.395 RESID 49 (K): HA 4.560 4.560 4.952 -0.392 RESID 49 (K): C 173.773 173.773 174.751 -0.978 RESID 49 (K): CA 55.899 55.899 55.267 0.632 RESID 49 (K): CB 36.032 36.032 36.743 -0.711 RESID 49 (K): H 8.539 8.539 9.270 -0.731 RESID 50 (T): N 117.276 117.276 115.596 1.680 RESID 50 (T): HA 5.330 5.330 5.274 0.056 RESID 50 (T): C 174.047 174.047 173.914 0.133 RESID 50 (T): CA 61.169 61.169 60.261 0.908 RESID 50 (T): CB 71.019 71.019 71.060 -0.041 RESID 50 (T): H 8.416 8.416 8.277 0.139 RESID 51 (Q): N 123.996 123.996 124.257 -0.261 RESID 51 (Q): HA 4.680 4.680 4.684 -0.004 RESID 51 (Q): C 174.453 174.453 173.921 0.532 RESID 51 (Q): CA 54.079 54.079 54.581 -0.502 RESID 51 (Q): CB 34.352 34.352 33.223 1.129 RESID 51 (Q): H 9.034 9.034 9.128 -0.094 RESID 52 (R): N 124.759 124.759 122.315 2.444 RESID 52 (R): HA 4.600 4.600 4.835 -0.235 RESID 52 (R): C 174.978 174.978 175.381 -0.403 RESID 52 (R): CA 56.600 56.600 55.382 1.218 RESID 52 (R): CB 30.812 30.812 30.539 0.273 RESID 52 (R): H 8.520 8.520 8.464 0.056 RESID 53 (C): N 120.158 120.158 123.905 -3.747 RESID 53 (C): HA 4.130 4.130 4.733 -0.603 RESID 53 (C): C 170.755 170.755 174.262 -3.507 RESID 53 (C): CA 54.574 54.574 58.437 -3.862 RESID 53 (C): CB 47.178 47.178 29.508 17.670 RESID 53 (C): H 8.167 8.167 8.635 -0.468 RESID 54 (K): N 120.283 120.283 120.732 -0.449 RESID 54 (K): HA 4.840 4.840 4.586 0.254 RESID 54 (K): C 175.166 175.166 175.091 0.075 RESID 54 (K): CA 55.611 55.611 55.523 0.089 RESID 54 (K): CB 36.066 36.066 34.013 2.053 RESID 54 (K): H 8.489 8.489 8.431 0.058 RESID 55 (I): N 126.794 126.794 127.226 -0.432 RESID 55 (I): HA 4.600 4.600 4.445 0.155 RESID 55 (I): CA 57.299 57.299 57.935 -0.636 RESID 55 (I): CB 41.759 41.759 38.718 3.041 RESID 55 (I): H 8.673 8.673 8.575 0.098 RESID 56 (P): HA 4.360 4.360 4.526 -0.166 RESID 56 (P): C 176.748 176.748 176.616 0.132 RESID 56 (P): CA 63.790 63.790 63.523 0.268 RESID 56 (P): CB 32.200 32.200 32.303 -0.103 RESID 57 (C): N 121.411 121.411 117.988 3.423 RESID 57 (C): HA 4.160 4.160 4.286 -0.126 RESID 57 (C): C 174.867 174.867 173.992 0.875 RESID 57 (C): CA 54.490 54.490 58.897 -4.407 RESID 57 (C): CB 43.090 43.090 27.498 15.591 RESID 57 (C): H 8.782 8.782 8.207 0.575 RESID 58 (N): N 120.918 120.918 121.433 -0.515 RESID 58 (N): HA 4.620 4.620 4.791 -0.171 RESID 58 (N): C 175.129 175.129 175.141 -0.012 RESID 58 (N): CA 53.832 53.832 53.510 0.322 RESID 58 (N): CB 38.634 38.634 38.289 0.345 RESID 58 (N): H 8.551 8.551 8.579 -0.028 RESID 59 (W): N 121.791 121.791 124.816 -3.025 RESID 59 (W): HA 4.604 4.604 4.940 -0.336 RESID 59 (W): C 176.374 176.374 174.928 1.446 RESID 59 (W): CA 57.605 57.605 55.761 1.844 RESID 59 (W): CB 29.487 29.487 30.634 -1.147 RESID 59 (W): H 8.010 8.010 8.015 -0.005 RESID 60 (K): N 122.289 122.289 123.212 -0.923 RESID 60 (K): HA 4.070 4.070 4.602 -0.532 RESID 60 (K): C 176.685 176.685 175.214 1.471 RESID 60 (K): CA 56.926 56.926 57.022 -0.096 RESID 60 (K): CB 32.877 32.877 33.087 -0.210 RESID 60 (K): H 7.751 7.751 8.473 -0.722 RESID 61 (K): N 121.691 121.691 123.549 -1.858 RESID 61 (K): HA 4.160 4.160 4.477 -0.317 RESID 61 (K): C 176.731 176.731 175.942 0.789 RESID 61 (K): CA 56.804 56.804 57.113 -0.309 RESID 61 (K): CB 32.910 32.910 33.392 -0.482 RESID 61 (K): H 7.963 7.963 9.068 -1.105 RESID 62 (Q): N 120.611 120.611 119.051 1.560 RESID 62 (Q): HA 4.240 4.240 4.653 -0.413 RESID 62 (Q): C 175.696 175.696 174.671 1.025 RESID 62 (Q): CA 56.416 56.416 54.810 1.606 RESID 62 (Q): CB 29.722 29.722 28.869 0.853 RESID 62 (Q): H 8.177 8.177 8.475 -0.298 RESID 63 (F): N 119.964 119.964 123.612 -3.648 RESID 63 (F): HA 4.750 4.750 4.551 0.199 RESID 63 (F): C 175.958 175.958 176.723 -0.765 RESID 63 (F): CA 57.339 57.339 59.894 -2.555 RESID 63 (F): CB 39.813 39.813 38.997 0.816 RESID 63 (F): H 7.990 7.990 8.320 -0.330 RESID 64 (G): N 110.674 110.674 115.343 -4.669 RESID 64 (G): C 174.297 174.297 173.872 0.425 RESID 64 (G): CA 45.306 45.306 44.744 0.562 RESID 64 (G): H 8.427 8.427 8.594 -0.167 RESID 65 (A): N 124.213 124.213 124.495 -0.282 RESID 65 (A): HA 4.260 4.260 4.315 -0.055 RESID 65 (A): C 178.028 178.028 178.291 -0.263 RESID 65 (A): CA 53.400 53.400 53.813 -0.413 RESID 65 (A): CB 19.372 19.372 19.171 0.201 RESID 65 (A): H 8.316 8.316 7.751 0.565 RESID 66 (E): N 117.489 117.489 115.534 1.955 RESID 66 (E): HA 4.240 4.240 4.433 -0.193 RESID 66 (E): C 175.127 175.127 176.780 -1.653 RESID 66 (E): CA 57.205 57.205 56.057 1.148 RESID 66 (E): CB 29.924 29.924 30.460 -0.536 RESID 66 (E): H 8.697 8.697 8.410 0.287 RESID 67 (C): N 119.305 119.305 119.688 -0.383 RESID 67 (C): HA 4.310 4.310 4.471 -0.161 RESID 67 (C): C 172.436 172.436 173.758 -1.322 RESID 67 (C): CA 53.300 53.300 58.551 -5.251 RESID 67 (C): CB 41.122 41.122 28.222 12.900 RESID 67 (C): H 7.758 7.758 7.988 -0.230 RESID 68 (K): N 123.248 123.248 123.655 -0.407 RESID 68 (K): HA 4.680 4.680 4.473 0.207 RESID 68 (K): C 174.804 174.804 174.499 0.305 RESID 68 (K): CA 54.009 54.009 55.776 -1.766 RESID 68 (K): CB 33.651 33.651 33.887 -0.236 RESID 68 (K): H 8.174 8.174 8.336 -0.162 RESID 69 (Y): N 122.635 122.635 122.620 0.015 RESID 69 (Y): HA 4.410 4.410 4.482 -0.072 RESID 69 (Y): C 174.602 174.602 174.426 0.176 RESID 69 (Y): CA 58.204 58.204 56.886 1.318 RESID 69 (Y): CB 42.100 42.100 40.443 1.657 RESID 69 (Y): H 8.769 8.769 8.474 0.295 RESID 70 (Q): N 120.984 120.984 124.252 -3.268 RESID 70 (Q): HA 4.590 4.590 4.641 -0.051 RESID 70 (Q): C 175.634 175.634 174.213 1.421 RESID 70 (Q): CA 54.108 54.108 54.350 -0.242 RESID 70 (Q): CB 29.900 29.900 30.837 -0.938 RESID 70 (Q): H 8.573 8.573 8.511 0.062 RESID 71 (F): N 127.389 127.389 124.434 2.955 RESID 71 (F): HA 4.970 4.970 4.862 0.108 RESID 71 (F): C 177.149 177.149 175.842 1.307 RESID 71 (F): CA 58.976 58.976 57.168 1.808 RESID 71 (F): CB 40.837 40.837 40.556 0.281 RESID 71 (F): H 9.255 9.255 8.939 0.316 RESID 72 (Q): N 121.514 121.514 122.244 -0.730 RESID 72 (Q): HA 4.440 4.440 4.253 0.187 RESID 72 (Q): C 176.721 176.721 175.771 0.950 RESID 72 (Q): CA 54.707 54.707 55.411 -0.704 RESID 72 (Q): CB 29.983 29.983 30.223 -0.239 RESID 72 (Q): H 8.273 8.273 8.800 -0.527 RESID 73 (A): N 122.414 122.414 123.728 -1.314 RESID 73 (A): HA 4.220 4.220 4.217 0.003 RESID 73 (A): C 178.776 178.776 177.167 1.609 RESID 73 (A): CA 52.751 52.751 52.410 0.341 RESID 73 (A): CB 19.559 19.559 18.173 1.386 RESID 73 (A): H 8.293 8.293 8.506 -0.213 RESID 74 (W): N 120.412 120.412 123.394 -2.982 RESID 74 (W): HA 4.260 4.260 4.574 -0.314 RESID 74 (W): C 178.290 178.290 177.122 1.168 RESID 74 (W): CA 58.982 58.982 56.962 2.020 RESID 74 (W): CB 30.633 30.633 29.588 1.045 RESID 74 (W): H 8.136 8.136 8.803 -0.667 RESID 75 (G): N 109.881 109.881 107.157 2.724 RESID 75 (G): C 177.700 177.700 173.630 4.070 RESID 75 (G): CA 44.287 44.287 45.006 -0.719 RESID 75 (G): H 8.763 8.763 8.480 0.283 RESID 76 (E): N 116.900 116.900 118.573 -1.673 RESID 76 (E): HA 4.230 4.230 4.647 -0.417 RESID 76 (E): C 177.770 177.770 176.303 1.467 RESID 76 (E): CA 55.700 55.700 54.447 1.253 RESID 76 (E): CB 30.600 30.600 31.844 -1.244 RESID 76 (E): H 8.400 8.400 8.023 0.377 RESID 77 (C): N 121.846 121.846 121.840 0.006 RESID 77 (C): HA 4.150 4.150 4.400 -0.250 RESID 77 (C): C 174.117 174.117 175.020 -0.903 RESID 77 (C): CA 56.706 56.706 58.366 -1.660 RESID 77 (C): CB 41.056 41.056 27.637 13.419 RESID 77 (C): H 8.980 8.980 8.697 0.283 RESID 78 (D): N 131.728 131.728 124.052 7.676 RESID 78 (D): HA 3.370 3.370 4.848 -1.478 RESID 78 (D): C 176.890 176.890 176.730 0.160 RESID 78 (D): CA 53.492 53.492 54.151 -0.659 RESID 78 (D): CB 41.819 41.819 40.685 1.134 RESID 78 (D): H 8.279 8.279 8.834 -0.555 RESID 79 (L): N 127.191 127.191 125.425 1.766 RESID 79 (L): HA 3.990 3.990 4.047 -0.057 RESID 79 (L): C 178.627 178.627 177.905 0.722 RESID 79 (L): CA 57.179 57.179 57.478 -0.299 RESID 79 (L): CB 41.642 41.642 41.771 -0.129 RESID 79 (L): H 8.763 8.763 8.187 0.576 RESID 80 (N): N 116.238 116.238 117.229 -0.991 RESID 80 (N): HA 4.590 4.590 4.563 0.027 RESID 80 (N): C 176.905 176.905 176.306 0.599 RESID 80 (N): CA 55.800 55.800 55.197 0.603 RESID 80 (N): CB 39.151 39.151 38.298 0.853 RESID 80 (N): H 8.746 8.746 8.322 0.424 RESID 81 (T): N 108.459 108.459 110.992 -2.533 RESID 81 (T): HA 4.240 4.240 4.397 -0.157 RESID 81 (T): C 174.727 174.727 174.937 -0.210 RESID 81 (T): CA 61.540 61.540 61.139 0.401 RESID 81 (T): CB 70.900 70.900 70.035 0.865 RESID 81 (T): H 7.666 7.666 7.436 0.230 RESID 82 (A): N 122.870 122.870 122.164 0.706 RESID 82 (A): HA 3.820 3.820 4.025 -0.205 RESID 82 (A): C 176.506 176.506 175.562 0.944 RESID 82 (A): CA 53.603 53.603 53.538 0.065 RESID 82 (A): CB 17.013 17.013 17.389 -0.376 RESID 82 (A): H 8.687 8.687 8.116 0.571 RESID 83 (L): N 117.374 117.374 115.668 1.706 RESID 83 (L): HA 5.031 5.031 4.971 0.060 RESID 83 (L): C 177.616 177.616 175.285 2.331 RESID 83 (L): CA 54.098 54.098 53.256 0.842 RESID 83 (L): CB 46.622 46.622 46.380 0.242 RESID 83 (L): H 7.353 7.353 7.565 -0.212 RESID 84 (K): N 122.053 122.053 121.253 0.800 RESID 84 (K): HA 4.940 4.940 4.723 0.217 RESID 84 (K): C 175.449 175.449 174.893 0.556 RESID 84 (K): CA 54.287 54.287 55.190 -0.903 RESID 84 (K): CB 36.060 36.060 35.999 0.061 RESID 84 (K): H 9.043 9.043 9.173 -0.130 RESID 85 (T): N 114.896 114.896 117.821 -2.925 RESID 85 (T): HA 5.820 5.820 5.492 0.328 RESID 85 (T): C 174.123 174.123 174.159 -0.036 RESID 85 (T): CA 61.226 61.226 60.512 0.714 RESID 85 (T): CB 72.857 72.857 71.164 1.693 RESID 85 (T): H 9.011 9.011 8.601 0.410 RESID 86 (R): N 123.804 123.804 123.074 0.730 RESID 86 (R): C 173.792 173.792 174.438 -0.646 RESID 86 (R): CA 56.720 56.720 55.057 1.663 RESID 86 (R): CB 33.185 33.185 34.310 -1.125 RESID 86 (R): H 9.056 9.056 8.859 0.197 RESID 87 (T): N 117.796 117.796 118.837 -1.041 RESID 87 (T): HA 5.270 5.270 5.600 -0.330 RESID 87 (T): C 173.939 173.939 173.557 0.382 RESID 87 (T): CA 61.003 61.003 61.114 -0.111 RESID 87 (T): CB 71.091 71.091 71.954 -0.863 RESID 87 (T): H 8.387 8.387 8.634 -0.247 RESID 88 (G): N 112.501 112.501 110.578 1.923 RESID 88 (G): C 171.645 171.645 171.931 -0.286 RESID 88 (G): CA 44.657 44.657 43.653 1.004 RESID 88 (G): H 9.074 9.074 8.514 0.560 RESID 89 (S): N 115.802 115.802 117.160 -1.358 RESID 89 (S): HA 5.260 5.260 5.417 -0.157 RESID 89 (S): C 174.767 174.767 174.558 0.209 RESID 89 (S): CA 56.512 56.512 55.755 0.757 RESID 89 (S): CB 65.434 65.434 65.178 0.256 RESID 89 (S): H 8.217 8.217 8.899 -0.682 RESID 90 (L): N 128.595 128.595 127.891 0.704 RESID 90 (L): HA 3.420 3.420 4.401 -0.981 RESID 90 (L): C 176.399 176.399 177.698 -1.299 RESID 90 (L): CA 56.558 56.558 54.745 1.813 RESID 90 (L): CB 43.006 43.006 41.953 1.053 RESID 90 (L): H 8.555 8.555 8.335 0.220 RESID 91 (K): N 128.646 128.646 126.398 2.248 RESID 91 (K): HA 4.330 4.330 4.219 0.111 RESID 91 (K): C 176.318 176.318 176.085 0.233 RESID 91 (K): CA 56.103 56.103 58.093 -1.990 RESID 91 (K): CB 33.565 33.565 32.881 0.684 RESID 91 (K): H 9.065 9.065 8.564 0.501 RESID 92 (R): N 118.834 118.834 117.681 1.153 RESID 92 (R): HA 4.220 4.220 4.473 -0.253 RESID 92 (R): C 173.259 173.259 174.503 -1.244 RESID 92 (R): CA 56.259 56.259 55.079 1.180 RESID 92 (R): CB 32.623 32.623 31.680 0.943 RESID 92 (R): H 7.641 7.641 7.690 -0.049 RESID 93 (A): N 127.574 127.574 123.753 3.821 RESID 93 (A): HA 4.870 4.870 4.281 0.589 RESID 93 (A): C 177.037 177.037 176.646 0.391 RESID 93 (A): CA 50.949 50.949 51.383 -0.434 RESID 93 (A): CB 21.664 21.664 19.642 2.022 RESID 93 (A): H 8.451 8.451 8.031 0.420 RESID 94 (L): N 123.296 123.296 120.314 2.982 RESID 94 (L): HA 4.250 4.250 4.298 -0.048 RESID 94 (L): C 177.256 177.256 177.235 0.021 RESID 94 (L): CA 55.137 55.137 54.286 0.851 RESID 94 (L): CB 42.697 42.697 42.957 -0.260 RESID 94 (L): H 8.654 8.654 8.133 0.521 RESID 95 (H): N 116.413 116.413 117.720 -1.307 RESID 95 (H): HA 4.430 4.430 4.590 -0.160 RESID 95 (H): C 174.801 174.801 175.668 -0.867 RESID 95 (H): CA 56.400 56.400 57.814 -1.414 RESID 95 (H): CB 28.218 28.218 30.399 -2.181 RESID 95 (H): H 8.642 8.642 8.570 0.072 RESID 96 (N): N 115.824 115.824 116.262 -0.438 RESID 96 (N): HA 4.450 4.450 4.811 -0.361 RESID 96 (N): C 175.026 175.026 173.748 1.278 RESID 96 (N): CA 53.692 53.692 53.256 0.436 RESID 96 (N): CB 38.056 38.056 38.786 -0.730 RESID 96 (N): H 8.461 8.461 8.660 -0.199 RESID 97 (A): N 122.558 122.558 122.366 0.192 RESID 97 (A): HA 4.130 4.130 4.290 -0.160 RESID 97 (A): C 177.337 177.337 175.384 1.953 RESID 97 (A): CA 53.430 53.430 52.062 1.368 RESID 97 (A): CB 20.204 20.204 20.691 -0.487 RESID 97 (A): H 7.791 7.791 7.320 0.471 RESID 98 (E): N 120.504 120.504 124.298 -3.794 RESID 98 (E): HA 4.320 4.320 4.603 -0.283 RESID 98 (E): C 176.154 176.154 175.662 0.492 RESID 98 (E): CA 56.630 56.630 56.157 0.472 RESID 98 (E): CB 29.496 29.496 30.019 -0.523 RESID 98 (E): H 8.478 8.478 8.558 -0.080 RESID 99 (C): N 122.399 122.399 123.166 -0.767 RESID 99 (C): HA 4.820 4.820 4.938 -0.118 RESID 99 (C): C 174.711 174.711 174.798 -0.087 RESID 99 (C): CA 53.985 53.985 58.446 -4.460 RESID 99 (C): CB 44.177 44.177 29.317 14.860 RESID 99 (C): H 7.978 7.978 8.705 -0.727 RESID 100 (Q): N 123.539 123.539 123.650 -0.111 RESID 100 (Q): HA 4.300 4.300 4.383 -0.083 RESID 100 (Q): C 178.317 178.317 176.315 2.002 RESID 100 (Q): CA 56.157 56.157 56.150 0.007 RESID 100 (Q): CB 29.303 29.303 30.110 -0.807 RESID 100 (Q): H 8.864 8.864 8.568 0.296 RESID 101 (K): N 125.153 125.153 121.631 3.522 RESID 101 (K): HA 4.020 4.020 4.266 -0.246 RESID 101 (K): C 176.669 176.669 176.033 0.636 RESID 101 (K): CA 59.876 59.876 58.081 1.795 RESID 101 (K): CB 32.760 32.760 32.775 -0.015 RESID 101 (K): H 9.063 9.063 8.490 0.573 RESID 102 (T): N 111.208 111.208 110.345 0.863 RESID 102 (T): HA 5.260 5.260 5.303 -0.043 RESID 102 (T): C 173.097 173.097 173.431 -0.334 RESID 102 (T): CA 59.922 59.922 60.113 -0.191 RESID 102 (T): CB 71.788 71.788 70.748 1.040 RESID 102 (T): H 7.706 7.706 7.294 0.412 RESID 103 (V): N 117.395 117.395 118.043 -0.648 RESID 103 (V): HA 4.510 4.510 4.593 -0.083 RESID 103 (V): C 174.132 174.132 173.963 0.169 RESID 103 (V): CA 59.538 59.538 60.043 -0.505 RESID 103 (V): CB 35.523 35.523 34.750 0.773 RESID 103 (V): H 8.192 8.192 8.915 -0.723 RESID 104 (T): N 117.862 117.862 118.386 -0.524 RESID 104 (T): HA 5.098 5.098 5.081 0.017 RESID 104 (T): C 173.646 173.646 173.588 0.058 RESID 104 (T): CA 61.458 61.458 60.886 0.572 RESID 104 (T): CB 71.177 71.177 70.246 0.931 RESID 104 (T): H 8.332 8.332 8.266 0.066 RESID 105 (I): N 124.431 124.431 126.570 -2.139 RESID 105 (I): HA 4.670 4.670 4.661 0.009 RESID 105 (I): C 174.296 174.296 173.303 0.993 RESID 105 (I): CA 59.695 59.695 59.817 -0.122 RESID 105 (I): CB 41.116 41.116 41.739 -0.623 RESID 105 (I): H 8.868 8.868 8.547 0.321 RESID 106 (S): N 118.430 118.430 123.009 -4.579 RESID 106 (S): HA 3.760 3.760 5.503 -1.743 RESID 106 (S): C 173.441 173.441 173.604 -0.163 RESID 106 (S): CA 56.877 56.877 56.680 0.197 RESID 106 (S): CB 67.115 67.115 65.971 1.144 RESID 106 (S): H 8.559 8.559 8.299 0.260 RESID 107 (K): N 121.976 121.976 122.026 -0.050 RESID 107 (K): CA 53.625 53.625 52.972 0.653 RESID 107 (K): CB 35.515 35.515 35.136 0.379 RESID 107 (K): H 9.060 9.060 9.032 0.028 RESID 108 (P): HA 4.940 4.940 4.618 0.322 RESID 108 (P): C 176.741 176.741 176.594 0.147 RESID 108 (P): CA 62.870 62.870 62.670 0.200 RESID 108 (P): CB 32.590 32.590 31.498 1.092 RESID 109 (C): N 118.313 118.313 125.743 -7.430 RESID 109 (C): HA 4.501 4.501 4.444 0.057 RESID 109 (C): C 173.369 173.369 175.735 -2.366 RESID 109 (C): CA 55.950 55.950 59.419 -3.469 RESID 109 (C): CB 44.620 44.620 24.946 19.674 RESID 109 (C): H 8.237 8.237 8.656 -0.419 RESID 110 (G): N 108.677 108.677 111.666 -2.989 RESID 110 (G): C 173.455 173.455 173.540 -0.085 RESID 110 (G): CA 45.276 45.276 45.344 -0.068 RESID 110 (G): H 8.220 8.220 8.152 0.068 RESID 111 (K): N 121.361 121.361 119.410 1.951 RESID 111 (K): HA 4.270 4.270 4.557 -0.287 RESID 111 (K): C 176.597 176.597 175.895 0.702 RESID 111 (K): CA 56.420 56.420 55.138 1.282 RESID 111 (K): CB 33.470 33.470 35.077 -1.607 RESID 111 (K): H 8.239 8.239 7.624 0.615 RESID 112 (L): N 123.971 123.971 120.716 3.255 RESID 112 (L): HA 4.410 4.410 4.592 -0.182 RESID 112 (L): C 177.404 177.404 176.688 0.716 RESID 112 (L): CA 55.150 55.150 54.832 0.318 RESID 112 (L): CB 42.349 42.349 42.362 -0.013 RESID 112 (L): H 8.340 8.340 8.283 0.057 RESID 113 (T): N 116.653 116.653 113.580 3.073 RESID 113 (T): HA 4.310 4.310 4.359 -0.049 RESID 113 (T): C 174.082 174.082 174.708 -0.626 RESID 113 (T): CA 61.676 61.676 62.101 -0.425 RESID 113 (T): CB 69.090 69.090 69.417 -0.327 RESID 113 (T): H 8.150 8.150 8.156 -0.006 RESID 114 (K): N 125.770 125.770 126.296 -0.526 RESID 114 (K): CA 54.157 54.157 53.900 0.257 RESID 114 (K): CB 32.820 32.820 32.157 0.663 RESID 114 (K): H 8.290 8.290 8.447 -0.157 RESID 115 (P): HA 4.350 4.350 4.398 -0.048 RESID 115 (P): C 176.679 176.679 176.292 0.387 RESID 115 (P): CA 62.960 62.960 63.109 -0.149 RESID 115 (P): CB 31.860 31.860 32.293 -0.433 RESID 116 (K): N 123.818 123.818 121.559 2.259 RESID 116 (K): CA 54.338 54.338 54.550 -0.212 RESID 116 (K): CB 32.913 32.913 31.868 1.045 RESID 116 (K): H 8.441 8.441 8.415 0.026 RESID 117 (P): HA 4.403 4.403 4.445 -0.042 RESID 117 (P): C 177.038 177.038 175.234 1.804 RESID 117 (P): CA 63.360 63.360 63.663 -0.303 RESID 117 (P): CB 32.060 32.060 32.370 -0.310 RESID 118 (Q): N 121.596 121.596 118.690 2.906 RESID 118 (Q): HA 4.270 4.270 4.870 -0.600 RESID 118 (Q): C 175.963 175.963 173.703 2.260 RESID 118 (Q): CA 55.916 55.916 54.723 1.193 RESID 118 (Q): CB 29.743 29.743 30.755 -1.012 RESID 118 (Q): H 8.510 8.510 8.457 0.053 RESID 119 (A): N 126.073 126.073 122.232 3.841 RESID 119 (A): HA 4.270 4.270 4.730 -0.460 RESID 119 (A): C 177.921 177.921 176.821 1.100 RESID 119 (A): CA 52.765 52.765 52.067 0.698 RESID 119 (A): CB 19.501 19.501 19.631 -0.130 RESID 119 (A): H 8.389 8.389 8.525 -0.136 RESID 120 (E): N 121.107 121.107 119.144 1.963 RESID 120 (E): HA 4.260 4.260 4.348 -0.088 RESID 120 (E): C 176.819 176.819 175.689 1.130 RESID 120 (E): CA 56.680 56.680 56.345 0.335 RESID 120 (E): CB 30.482 30.482 29.440 1.042 RESID 120 (E): H 8.441 8.441 8.444 -0.003 RESID 121 (S): N 117.791 117.791 115.841 1.950 RESID 121 (S): HA 4.410 4.410 4.512 -0.102 RESID 121 (S): C 174.892 174.892 173.181 1.711 RESID 121 (S): CA 58.548 58.548 57.594 0.954 RESID 121 (S): CB 63.668 63.668 62.638 1.030 RESID 121 (S): H 8.379 8.379 7.729 0.650 RESID 122 (K): N 123.955 123.955 124.950 -0.995 RESID 122 (K): CA 56.474 56.474 55.554 0.919 RESID 122 (K): CB 33.335 33.335 33.721 -0.386 RESID 122 (K): H 8.329 8.329 8.077 0.252 RESID 125 (K): HA 4.310 4.310 4.653 -0.343 RESID 125 (K): C 176.721 176.721 175.428 1.293 RESID 125 (K): CA 56.580 56.580 55.475 1.105 RESID 125 (K): CB 32.810 32.810 34.471 -1.661 RESID 126 (K): N 122.569 122.569 121.454 1.115 RESID 126 (K): HA 4.320 4.320 4.524 -0.204 RESID 126 (K): C 176.512 176.512 175.795 0.717 RESID 126 (K): CA 56.440 56.440 55.336 1.104 RESID 126 (K): CB 33.057 33.057 33.732 -0.675 RESID 126 (K): H 8.169 8.169 8.483 -0.314 RESID 127 (E): N 123.450 123.450 121.077 2.373 RESID 127 (E): HA 4.310 4.310 4.347 -0.037 RESID 127 (E): C 176.800 176.800 177.007 -0.207 RESID 127 (E): CA 56.474 56.474 56.106 0.368 RESID 127 (E): CB 30.620 30.620 30.426 0.194 RESID 127 (E): H 8.459 8.459 8.528 -0.069 RESID 128 (G): N 110.800 110.800 108.959 1.841 RESID 128 (G): CA 45.300 45.300 44.843 0.457 RESID 128 (G): H 8.440 8.440 8.429 0.011 RESID 129 (K): HA 4.270 4.270 4.333 -0.063 RESID 129 (K): C 176.516 176.516 176.897 -0.381 RESID 129 (K): CA 56.480 56.480 56.333 0.147 RESID 129 (K): CB 32.860 32.860 33.114 -0.254 RESID 130 (K): N 124.071 124.071 121.434 2.637 RESID 130 (K): HA 4.270 4.270 4.172 0.098 RESID 130 (K): C 176.545 176.545 176.027 0.518 RESID 130 (K): CA 56.495 56.495 56.602 -0.107 RESID 130 (K): CB 33.020 33.020 32.306 0.714 RESID 130 (K): H 8.409 8.409 7.676 0.733 RESID 131 (Q): N 122.710 122.710 125.121 -2.411 RESID 131 (Q): HA 4.440 4.440 4.465 -0.025 RESID 131 (Q): C 175.866 175.866 175.939 -0.073 RESID 131 (Q): CA 56.016 56.016 55.193 0.823 RESID 131 (Q): CB 29.663 29.663 30.601 -0.938 RESID 131 (Q): H 8.467 8.467 8.486 -0.019 RESID 132 (E): N 123.586 123.586 123.988 -0.402 RESID 132 (E): HA 4.250 4.250 4.264 -0.014 RESID 132 (E): C 176.354 176.354 175.851 0.503 RESID 132 (E): CA 56.537 56.537 56.306 0.231 RESID 132 (E): CB 30.614 30.614 30.228 0.386 RESID 132 (E): H 8.490 8.490 8.611 -0.121 RESID 133 (K): N 123.918 123.918 124.194 -0.276 RESID 133 (K): HA 4.280 4.280 4.219 0.061 RESID 133 (K): C 176.232 176.232 176.329 -0.097 RESID 133 (K): CA 56.311 56.311 56.454 -0.143 RESID 133 (K): CB 33.137 33.137 32.592 0.545 RESID 133 (K): H 8.373 8.373 8.539 -0.166 RESID 134 (M): N 122.994 122.994 125.790 -2.796 RESID 134 (M): HA 4.480 4.480 4.559 -0.079 RESID 134 (M): C 175.946 175.946 175.098 0.848 RESID 134 (M): CA 55.563 55.563 54.983 0.580 RESID 134 (M): CB 32.010 32.010 32.341 -0.331 RESID 134 (M): H 8.436 8.436 8.592 -0.156 RESID 135 (L): N 124.454 124.454 127.122 -2.668 RESID 135 (L): HA 4.380 4.380 4.795 -0.415 RESID 135 (L): C 176.158 176.158 176.576 -0.418 RESID 135 (L): CA 55.225 55.225 54.937 0.288 RESID 135 (L): CB 42.654 42.654 43.842 -1.188 RESID 135 (L): H 8.285 8.285 8.387 -0.102 N HA C CA CB H RESID 6 (P): ----- -0.153 0.514 0.676 -0.502 ----- RESID 7 (E): 1.955 -0.155 0.400 0.076 1.169 0.101 RESID 8 (K): -4.223 -0.144 1.654 -0.465 0.430 -0.270 RESID 9 (K): 1.722 0.306 0.877 -0.132 1.476 0.146 RESID 10 (V): -0.114 -0.016 -0.267 -0.305 -0.010 -0.182 RESID 11 (K): 1.145 -0.011 -0.447 -0.538 0.555 0.021 RESID 12 (K): 2.582 0.273 0.657 -0.671 2.085 -0.425 RESID 13 (S): 2.647 -0.299 1.175 -0.027 -2.758 0.015 RESID 14 (D): -1.015 -0.332 -1.286 0.440 -0.925 -0.300 RESID 15 (C): -3.655 0.597 -0.106 -4.653 16.726 -1.248 RESID 16 (G): 3.829 ----- 0.639 -0.394 ----- 0.332 RESID 17 (E): -2.267 -0.230 1.501 2.064 -0.938 0.066 RESID 18 (W): 0.968 -0.513 -0.223 1.532 1.105 -0.076 RESID 19 (Q): 1.497 0.045 0.536 -0.850 -0.017 0.267 RESID 20 (W): -0.781 0.344 1.009 0.392 1.346 0.155 RESID 21 (S): 2.209 -0.482 0.584 0.377 0.648 0.423 RESID 22 (V): -1.547 -0.160 -0.263 1.400 -0.922 -0.113 RESID 23 (C): -2.831 0.006 -1.774 -2.154 17.137 -0.025 RESID 24 (V): 6.371 -0.480 ----- 1.230 -0.369 0.494 RESID 25 (P): ----- -0.223 0.266 0.042 -1.001 ----- RESID 26 (T): 5.390 -0.438 -0.003 1.894 -0.537 0.729 RESID 27 (S): 0.064 -0.057 -1.893 -0.072 0.630 0.951 RESID 28 (G): 1.661 ----- -0.964 -0.472 ----- -0.324 RESID 29 (D): 0.543 -0.006 0.709 -0.539 -0.909 0.122 RESID 30 (C): -6.498 -0.906 -2.163 -3.215 20.268 0.199 RESID 31 (G): -2.481 ----- 0.447 -0.535 ----- 1.482 RESID 32 (L): 1.575 0.206 0.095 0.854 1.111 0.006 RESID 33 (G): 1.485 ----- 0.786 1.696 ----- 0.253 RESID 34 (T): -2.397 0.052 0.439 -1.163 -0.009 -0.613 RESID 35 (R): -2.438 0.182 0.266 -1.158 -0.689 0.013 RESID 36 (E): -2.335 -0.012 0.186 -0.188 0.135 0.058 RESID 37 (G): 5.509 ----- 0.343 0.152 ----- 0.266 RESID 38 (T): 0.254 0.101 0.117 -0.476 0.408 0.413 RESID 39 (R): -3.772 -0.139 0.804 -0.227 0.089 -0.867 RESID 40 (T): -3.809 -0.598 -0.702 0.681 -0.160 -0.039 RESID 41 (G): 2.219 ----- 0.208 2.021 ----- -0.161 RESID 42 (A): 9.112 -0.053 0.711 0.810 0.395 0.523 RESID 43 (E): 0.327 0.022 0.399 -0.854 0.172 0.846 RESID 44 (C): 4.645 ----- 0.221 -3.191 16.264 -0.111 RESID 45 (K): 8.149 -0.033 -0.089 1.123 -0.926 0.696 RESID 46 (Q): 2.030 -0.260 0.060 0.812 -2.047 -0.476 RESID 47 (T): -4.279 0.010 0.278 -0.417 -0.861 -0.419 RESID 48 (M): -2.863 0.237 -0.239 0.902 -0.278 -0.844 RESID 49 (K): 2.395 -0.392 -0.978 0.632 -0.711 -0.731 RESID 50 (T): 1.680 0.056 0.133 0.908 -0.041 0.139 RESID 51 (Q): -0.261 -0.004 0.532 -0.502 1.129 -0.094 RESID 52 (R): 2.444 -0.235 -0.403 1.218 0.273 0.056 RESID 53 (C): -3.747 -0.603 -3.507 -3.862 17.670 -0.468 RESID 54 (K): -0.449 0.254 0.075 0.089 2.053 0.058 RESID 55 (I): -0.432 0.155 ----- -0.636 3.041 0.098 RESID 56 (P): ----- -0.166 0.132 0.268 -0.103 ----- RESID 57 (C): 3.423 -0.126 0.875 -4.407 15.591 0.575 RESID 58 (N): -0.515 -0.171 -0.012 0.322 0.345 -0.028 RESID 59 (W): -3.025 -0.336 1.446 1.844 -1.147 -0.005 RESID 60 (K): -0.923 -0.532 1.471 -0.096 -0.210 -0.722 RESID 61 (K): -1.858 -0.317 0.789 -0.309 -0.482 -1.105 RESID 62 (Q): 1.560 -0.413 1.025 1.606 0.853 -0.298 RESID 63 (F): -3.648 0.199 -0.765 -2.555 0.816 -0.330 RESID 64 (G): -4.669 ----- 0.425 0.562 ----- -0.167 RESID 65 (A): -0.282 -0.055 -0.263 -0.413 0.201 0.565 RESID 66 (E): 1.955 -0.193 -1.653 1.148 -0.536 0.287 RESID 67 (C): -0.383 -0.161 -1.322 -5.251 12.900 -0.230 RESID 68 (K): -0.407 0.207 0.305 -1.766 -0.236 -0.162 RESID 69 (Y): 0.015 -0.072 0.176 1.318 1.657 0.295 RESID 70 (Q): -3.268 -0.051 1.421 -0.242 -0.938 0.062 RESID 71 (F): 2.955 0.108 1.307 1.808 0.281 0.316 RESID 72 (Q): -0.730 0.187 0.950 -0.704 -0.239 -0.527 RESID 73 (A): -1.314 0.003 1.609 0.341 1.386 -0.213 RESID 74 (W): -2.982 -0.314 1.168 2.020 1.045 -0.667 RESID 75 (G): 2.724 ----- 4.070 -0.719 ----- 0.283 RESID 76 (E): -1.673 -0.417 1.467 1.253 -1.244 0.377 RESID 77 (C): 0.006 -0.250 -0.903 -1.660 13.419 0.283 RESID 78 (D): 7.676 -1.478 0.160 -0.659 1.134 -0.555 RESID 79 (L): 1.766 -0.057 0.722 -0.299 -0.129 0.576 RESID 80 (N): -0.991 0.027 0.599 0.603 0.853 0.424 RESID 81 (T): -2.533 -0.157 -0.210 0.401 0.865 0.230 RESID 82 (A): 0.706 -0.205 0.944 0.065 -0.376 0.571 RESID 83 (L): 1.706 0.060 2.331 0.842 0.242 -0.212 RESID 84 (K): 0.800 0.217 0.556 -0.903 0.061 -0.130 RESID 85 (T): -2.925 0.328 -0.036 0.714 1.693 0.410 RESID 86 (R): 0.730 ----- -0.646 1.663 -1.125 0.197 RESID 87 (T): -1.041 -0.330 0.382 -0.111 -0.863 -0.247 RESID 88 (G): 1.923 ----- -0.286 1.004 ----- 0.560 RESID 89 (S): -1.358 -0.157 0.209 0.757 0.256 -0.682 RESID 90 (L): 0.704 -0.981 -1.299 1.813 1.053 0.220 RESID 91 (K): 2.248 0.111 0.233 -1.990 0.684 0.501 RESID 92 (R): 1.153 -0.253 -1.244 1.180 0.943 -0.049 RESID 93 (A): 3.821 0.589 0.391 -0.434 2.022 0.420 RESID 94 (L): 2.982 -0.048 0.021 0.851 -0.260 0.521 RESID 95 (H): -1.307 -0.160 -0.867 -1.414 -2.181 0.072 RESID 96 (N): -0.438 -0.361 1.278 0.436 -0.730 -0.199 RESID 97 (A): 0.192 -0.160 1.953 1.368 -0.487 0.471 RESID 98 (E): -3.794 -0.283 0.492 0.472 -0.523 -0.080 RESID 99 (C): -0.767 -0.118 -0.087 -4.460 14.860 -0.727 RESID 100 (Q): -0.111 -0.083 2.002 0.007 -0.807 0.296 RESID 101 (K): 3.522 -0.246 0.636 1.795 -0.015 0.573 RESID 102 (T): 0.863 -0.043 -0.334 -0.191 1.040 0.412 RESID 103 (V): -0.648 -0.083 0.169 -0.505 0.773 -0.723 RESID 104 (T): -0.524 0.017 0.058 0.572 0.931 0.066 RESID 105 (I): -2.139 0.009 0.993 -0.122 -0.623 0.321 RESID 106 (S): -4.579 -1.743 -0.163 0.197 1.144 0.260 RESID 107 (K): -0.050 ----- ----- 0.653 0.379 0.028 RESID 108 (P): ----- 0.322 0.147 0.200 1.092 ----- RESID 109 (C): -7.430 0.057 -2.366 -3.469 19.674 -0.419 RESID 110 (G): -2.989 ----- -0.085 -0.068 ----- 0.068 RESID 111 (K): 1.951 -0.287 0.702 1.282 -1.607 0.615 RESID 112 (L): 3.255 -0.182 0.716 0.318 -0.013 0.057 RESID 113 (T): 3.073 -0.049 -0.626 -0.425 -0.327 -0.006 RESID 114 (K): -0.526 ----- ----- 0.257 0.663 -0.157 RESID 115 (P): ----- -0.048 0.387 -0.149 -0.433 ----- RESID 116 (K): 2.259 ----- ----- -0.212 1.045 0.026 RESID 117 (P): ----- -0.042 1.804 -0.303 -0.310 ----- RESID 118 (Q): 2.906 -0.600 2.260 1.193 -1.012 0.053 RESID 119 (A): 3.841 -0.460 1.100 0.698 -0.130 -0.136 RESID 120 (E): 1.963 -0.088 1.130 0.335 1.042 -0.003 RESID 121 (S): 1.950 -0.102 1.711 0.954 1.030 0.650 RESID 122 (K): -0.995 ----- ----- 0.919 -0.386 0.252 RESID 125 (K): ----- -0.343 1.293 1.105 -1.661 ----- RESID 126 (K): 1.115 -0.204 0.717 1.104 -0.675 -0.314 RESID 127 (E): 2.373 -0.037 -0.207 0.368 0.194 -0.069 RESID 128 (G): 1.841 ----- ----- 0.457 ----- 0.011 RESID 129 (K): ----- -0.063 -0.381 0.147 -0.254 ----- RESID 130 (K): 2.637 0.098 0.518 -0.107 0.714 0.733 RESID 131 (Q): -2.411 -0.025 -0.073 0.823 -0.938 -0.019 RESID 132 (E): -0.402 -0.014 0.503 0.231 0.386 -0.121 RESID 133 (K): -0.276 0.061 -0.097 -0.143 0.545 -0.166 RESID 134 (M): -2.796 -0.079 0.848 0.580 -0.331 -0.156 RESID 135 (L): -2.668 -0.415 -0.418 0.288 -1.188 -0.102 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 121 Average Difference: -0.202 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 127 Average Difference: 0.129 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 121 Average Difference: -0.277 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 129 Average Difference: 0.003 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 4.923 ppm Count: 118 Average Difference: -1.470 +/- 4.718 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 121 Average Difference: -0.033 +/- 0.430 ppm