For BMRB entry 18223: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.464 1.706 RESID 3 (D): N 120.369 120.369 123.069 -2.700 RESID 3 (D): HA 4.150 4.150 4.908 -0.758 RESID 3 (D): C 176.980 176.980 177.117 -0.137 RESID 3 (D): CA 54.837 54.837 53.136 1.700 RESID 3 (D): CB 40.796 40.796 42.113 -1.317 RESID 3 (D): H 8.275 8.275 8.409 -0.134 RESID 4 (T): N 114.220 114.220 115.264 -1.044 RESID 4 (T): HA 4.636 4.636 4.156 0.480 RESID 4 (T): C 175.530 175.530 175.005 0.525 RESID 4 (T): CA 62.790 62.790 64.308 -1.518 RESID 4 (T): CB 69.134 69.134 69.156 -0.022 RESID 4 (T): H 7.990 7.990 8.161 -0.171 RESID 5 (S): N 117.664 117.664 115.510 2.154 RESID 5 (S): HA 4.296 4.296 4.684 -0.388 RESID 5 (S): C 175.200 175.200 174.675 0.525 RESID 5 (S): CA 59.443 59.443 57.760 1.683 RESID 5 (S): CB 63.438 63.438 65.597 -2.159 RESID 5 (S): H 8.255 8.255 7.710 0.545 RESID 6 (S): N 117.093 117.093 119.552 -2.459 RESID 6 (S): HA 4.317 4.317 4.115 0.202 RESID 6 (S): C 174.770 174.770 174.849 -0.079 RESID 6 (S): CA 58.737 58.737 61.021 -2.284 RESID 6 (S): CB 63.656 63.656 63.346 0.310 RESID 6 (S): H 8.050 8.050 8.932 -0.882 RESID 7 (V): N 119.995 119.995 115.580 4.415 RESID 7 (V): C 176.150 176.150 174.710 1.440 RESID 7 (V): CA 62.743 62.743 62.233 0.510 RESID 7 (V): CB 32.215 32.215 32.885 -0.670 RESID 7 (V): H 7.775 7.775 7.463 0.312 RESID 8 (V): N 121.090 121.090 122.763 -1.673 RESID 8 (V): CA 60.910 60.910 61.645 -0.735 RESID 8 (V): H 7.730 7.730 7.932 -0.202 RESID 9 (P): C 178.410 178.410 178.357 0.053 RESID 9 (P): CA 63.510 63.510 61.589 1.921 RESID 10 (L): N 121.410 121.410 121.520 -0.110 RESID 10 (L): C 178.910 178.910 179.046 -0.136 RESID 10 (L): CA 56.850 56.850 60.046 -3.196 RESID 10 (L): CB 41.445 41.445 41.687 -0.242 RESID 10 (L): H 7.930 7.930 8.618 -0.688 RESID 11 (H): N 116.900 116.900 117.202 -0.302 RESID 11 (H): HA 4.631 4.631 4.246 0.385 RESID 11 (H): C 174.990 174.990 177.556 -2.566 RESID 11 (H): CA 57.000 57.000 60.202 -3.202 RESID 11 (H): CB 27.960 27.960 29.421 -1.460 RESID 11 (H): H 8.384 8.384 8.420 -0.036 RESID 12 (W): C 177.660 177.660 178.759 -1.099 RESID 13 (F): N 119.238 119.238 118.247 0.991 RESID 13 (F): HA 4.288 4.288 4.183 0.105 RESID 13 (F): C 177.410 177.410 177.892 -0.482 RESID 13 (F): CA 60.698 60.698 62.910 -2.212 RESID 13 (F): CB 38.344 38.344 38.676 -0.332 RESID 13 (F): H 7.883 7.883 8.984 -1.101 RESID 14 (G): N 107.209 107.209 106.513 0.696 RESID 14 (G): C 176.220 176.220 176.317 -0.097 RESID 14 (G): CA 47.080 47.080 47.333 -0.253 RESID 14 (G): H 7.911 7.911 8.313 -0.402 RESID 15 (F): N 121.880 121.880 122.988 -1.108 RESID 15 (F): HA 4.413 4.413 4.384 0.029 RESID 15 (F): C 177.840 177.840 178.232 -0.392 RESID 15 (F): CA 60.090 60.090 60.369 -0.279 RESID 15 (F): CB 38.849 38.849 38.844 0.005 RESID 15 (F): H 7.900 7.900 8.493 -0.593 RESID 16 (G): N 107.640 107.640 107.533 0.107 RESID 16 (G): C 174.910 174.910 176.096 -1.186 RESID 16 (G): CA 47.330 47.330 47.238 0.092 RESID 16 (G): H 8.320 8.320 8.878 -0.558 RESID 17 (Y): N 121.804 121.804 123.175 -1.371 RESID 17 (Y): C 177.120 177.120 177.780 -0.660 RESID 17 (Y): CA 61.670 61.670 61.706 -0.036 RESID 17 (Y): CB 38.401 38.401 38.442 -0.041 RESID 17 (Y): H 8.365 8.365 8.399 -0.034 RESID 18 (A): N 120.785 120.785 120.513 0.272 RESID 18 (A): HA 3.883 3.883 3.995 -0.112 RESID 18 (A): C 178.790 178.790 179.262 -0.472 RESID 18 (A): CA 55.040 55.040 55.026 0.014 RESID 18 (A): CB 17.721 17.721 17.905 -0.184 RESID 18 (A): H 7.949 7.949 8.371 -0.422 RESID 19 (A): N 120.210 120.210 121.232 -1.022 RESID 19 (A): CA 54.850 54.850 54.681 0.169 RESID 19 (A): CB 17.721 17.721 18.282 -0.560 RESID 19 (A): H 7.870 7.870 7.899 -0.029 RESID 20 (L): N 120.090 120.090 120.260 -0.170 RESID 20 (L): CA 52.000 52.000 58.198 -6.198 RESID 20 (L): H 8.000 8.000 7.852 0.148 RESID 21 (V): N 118.299 118.299 119.760 -1.461 RESID 21 (V): C 178.920 178.920 178.107 0.813 RESID 21 (V): CA 65.620 65.620 66.174 -0.553 RESID 21 (V): CB 31.277 31.277 30.846 0.431 RESID 21 (V): H 7.947 7.947 7.995 -0.048 RESID 22 (A): N 122.600 122.600 120.764 1.836 RESID 22 (A): HA 4.173 4.173 4.003 0.170 RESID 22 (A): C 179.540 179.540 179.538 0.002 RESID 22 (A): CA 54.208 54.208 55.318 -1.110 RESID 22 (A): CB 18.442 18.442 18.081 0.361 RESID 22 (A): H 7.819 7.819 8.170 -0.351 RESID 23 (S): N 113.502 113.502 114.762 -1.260 RESID 23 (S): HA 4.015 4.015 4.101 -0.086 RESID 23 (S): C 175.890 175.890 177.099 -1.209 RESID 23 (S): CA 60.490 60.490 61.643 -1.153 RESID 23 (S): CB 63.510 63.510 62.746 0.764 RESID 23 (S): H 7.826 7.826 8.345 -0.519 RESID 24 (G): N 109.939 109.939 108.804 1.135 RESID 24 (G): C 176.180 176.180 175.488 0.692 RESID 24 (G): CA 46.650 46.650 46.789 -0.139 RESID 24 (G): H 7.985 7.985 8.440 -0.455 RESID 25 (G): N 109.396 109.396 110.204 -0.808 RESID 25 (G): C 175.330 175.330 176.179 -0.849 RESID 25 (G): CA 46.170 46.170 46.987 -0.817 RESID 25 (G): H 8.235 8.235 7.830 0.405 RESID 26 (I): N 120.211 120.211 122.992 -2.781 RESID 26 (I): C 177.400 177.400 178.418 -1.018 RESID 26 (I): CA 63.830 63.830 63.163 0.667 RESID 26 (I): CB 37.839 37.839 37.268 0.571 RESID 26 (I): H 7.998 7.998 8.128 -0.130 RESID 27 (I): N 120.051 120.051 119.622 0.429 RESID 27 (I): C 177.900 177.900 177.182 0.718 RESID 27 (I): CA 63.850 63.850 64.860 -1.010 RESID 27 (I): CB 36.830 36.830 37.687 -0.857 RESID 27 (I): H 7.998 7.998 8.392 -0.394 RESID 28 (G): N 107.531 107.531 107.230 0.301 RESID 28 (G): C 176.120 176.120 176.437 -0.317 RESID 28 (G): CA 46.800 46.800 46.631 0.169 RESID 28 (G): H 7.983 7.983 7.458 0.525 RESID 29 (Y): N 120.900 120.900 121.195 -0.295 RESID 29 (Y): C 176.530 176.530 177.929 -1.399 RESID 29 (Y): CA 60.730 60.730 61.377 -0.647 RESID 29 (Y): CB 38.488 38.488 38.442 0.046 RESID 29 (Y): H 7.726 7.726 8.076 -0.350 RESID 30 (V): N 117.958 117.958 115.440 2.518 RESID 30 (V): C 177.600 177.600 176.874 0.726 RESID 30 (V): CA 64.375 64.375 64.408 -0.033 RESID 30 (V): CB 31.421 31.421 32.432 -1.011 RESID 30 (V): H 7.849 7.849 8.473 -0.624 RESID 31 (K): N 120.116 120.116 116.311 3.805 RESID 31 (K): C 177.090 177.090 174.917 2.173 RESID 31 (K): CA 57.770 57.770 58.036 -0.266 RESID 31 (K): CB 32.215 32.215 31.764 0.451 RESID 31 (K): H 8.072 8.072 7.719 0.353 RESID 32 (A): N 122.082 122.082 120.519 1.563 RESID 32 (A): HA 4.241 4.241 4.449 -0.208 RESID 32 (A): C 178.780 178.780 176.179 2.601 RESID 32 (A): CA 53.260 53.260 51.867 1.393 RESID 32 (A): CB 18.730 18.730 19.111 -0.382 RESID 32 (A): H 7.786 7.786 7.698 0.088 RESID 33 (G): N 106.746 106.746 107.120 -0.374 RESID 33 (G): C 174.790 174.790 174.232 0.558 RESID 33 (G): CA 45.820 45.820 44.924 0.896 RESID 33 (G): H 7.964 7.964 8.125 -0.161 RESID 34 (S): N 115.541 115.541 117.057 -1.516 RESID 34 (S): HA 4.491 4.491 4.274 0.217 RESID 34 (S): C 174.920 174.920 175.344 -0.424 RESID 34 (S): CA 58.730 58.730 58.394 0.336 RESID 34 (S): CB 63.798 63.798 63.474 0.324 RESID 34 (S): H 8.049 8.049 8.124 -0.075 RESID 35 (V): N 121.887 121.887 126.613 -4.726 RESID 35 (V): CA 65.330 65.330 66.983 -1.653 RESID 35 (V): CB 29.330 29.330 30.920 -1.590 RESID 35 (V): H 8.332 8.332 8.619 -0.287 RESID 37 (S): N 113.762 113.762 114.098 -0.336 RESID 37 (S): CA 61.130 61.130 61.386 -0.256 RESID 37 (S): CB 62.789 62.789 62.883 -0.094 RESID 37 (S): H 7.924 7.924 8.098 -0.174 RESID 38 (L): N 124.450 124.450 121.803 2.647 RESID 38 (L): C 176.440 176.440 178.035 -1.595 RESID 38 (L): CA 57.360 57.360 57.696 -0.336 RESID 38 (L): CB 41.805 41.805 41.982 -0.177 RESID 38 (L): H 8.108 8.108 7.459 0.649 RESID 39 (A): N 121.290 121.290 120.480 0.810 RESID 39 (A): CA 54.610 54.610 55.052 -0.442 RESID 39 (A): H 8.250 8.250 7.912 0.338 RESID 40 (A): N 120.070 120.070 119.474 0.596 RESID 40 (A): C 179.910 179.910 179.641 0.269 RESID 40 (A): CA 55.110 55.110 54.869 0.241 RESID 40 (A): CB 18.081 18.081 18.310 -0.229 RESID 40 (A): H 8.145 8.145 8.315 -0.170 RESID 41 (G): N 104.977 104.977 107.635 -2.658 RESID 41 (G): C 174.870 174.870 175.825 -0.955 RESID 41 (G): CA 46.925 46.925 46.669 0.256 RESID 41 (G): H 8.103 8.103 7.909 0.194 RESID 42 (L): N 122.431 122.431 122.213 0.218 RESID 42 (L): CA 57.330 57.330 57.634 -0.304 RESID 42 (L): CB 41.805 41.805 42.161 -0.356 RESID 42 (L): H 7.796 7.796 7.879 -0.083 RESID 43 (L): N 119.483 119.483 120.274 -0.791 RESID 43 (L): C 179.910 179.910 179.567 0.343 RESID 43 (L): CA 57.770 57.770 58.258 -0.487 RESID 43 (L): CB 41.372 41.372 41.084 0.288 RESID 43 (L): H 7.862 7.862 8.083 -0.221 RESID 44 (F): N 117.117 117.117 118.159 -1.042 RESID 44 (F): HA 4.371 4.371 4.270 0.101 RESID 44 (F): C 178.530 178.530 177.891 0.639 RESID 44 (F): CA 60.150 60.150 61.040 -0.890 RESID 44 (F): CB 38.128 38.128 38.575 -0.447 RESID 44 (F): H 8.343 8.343 8.456 -0.113 RESID 45 (G): N 107.605 107.605 107.885 -0.280 RESID 45 (G): C 176.400 176.400 175.531 0.869 RESID 45 (G): CA 46.750 46.750 47.465 -0.715 RESID 45 (G): H 8.150 8.150 8.042 0.108 RESID 46 (S): N 117.713 117.713 118.808 -1.095 RESID 46 (S): C 176.130 176.130 176.648 -0.518 RESID 46 (S): CA 61.240 61.240 61.765 -0.525 RESID 46 (S): CB 63.294 63.294 62.817 0.477 RESID 46 (S): H 7.942 7.942 8.043 -0.101 RESID 47 (L): N 121.618 121.618 122.403 -0.785 RESID 47 (L): C 178.510 178.510 177.965 0.545 RESID 47 (L): CA 56.760 56.760 58.234 -1.474 RESID 47 (L): CB 41.156 41.156 41.477 -0.321 RESID 47 (L): H 7.910 7.910 8.000 -0.090 RESID 48 (A): N 121.557 121.557 120.699 0.858 RESID 48 (A): C 180.040 180.040 179.847 0.193 RESID 48 (A): CA 54.550 54.550 55.013 -0.463 RESID 48 (A): CB 18.081 18.081 17.764 0.317 RESID 48 (A): H 7.878 7.878 7.782 0.096 RESID 49 (G): N 106.435 106.435 107.669 -1.234 RESID 49 (G): C 175.740 175.740 175.435 0.305 RESID 49 (G): CA 46.280 46.280 46.704 -0.424 RESID 49 (G): H 8.085 8.085 8.062 0.023 RESID 50 (L): N 121.230 121.230 122.158 -0.928 RESID 50 (L): C 178.390 178.390 180.067 -1.677 RESID 50 (L): CA 56.430 56.430 57.834 -1.404 RESID 50 (L): CB 41.661 41.661 41.046 0.615 RESID 50 (L): H 7.770 7.770 8.260 -0.490 RESID 51 (G): N 106.525 106.525 106.351 0.174 RESID 51 (G): C 174.820 174.820 175.551 -0.731 RESID 51 (G): CA 46.290 46.290 47.120 -0.830 RESID 51 (G): H 8.090 8.090 7.744 0.346 RESID 52 (A): N 122.773 122.773 124.682 -1.909 RESID 52 (A): HA 4.102 4.102 4.116 -0.014 RESID 52 (A): C 178.320 178.320 177.235 1.085 RESID 52 (A): CA 53.420 53.420 53.844 -0.424 RESID 52 (A): CB 18.442 18.442 19.365 -0.923 RESID 52 (A): H 7.819 7.819 7.681 0.138 RESID 53 (Y): N 118.481 118.481 111.260 7.221 RESID 53 (Y): C 176.390 176.390 173.638 2.752 RESID 53 (Y): CA 59.000 59.000 56.100 2.900 RESID 53 (Y): CB 38.344 38.344 36.257 2.087 RESID 53 (Y): H 7.794 7.794 7.065 0.729 RESID 54 (Q): N 120.770 120.770 122.220 -1.450 RESID 54 (Q): CA 56.560 56.560 56.625 -0.065 RESID 54 (Q): CB 28.648 28.648 31.421 -2.773 RESID 54 (Q): H 8.033 8.033 8.315 -0.282 RESID 55 (L): N 121.847 121.847 119.243 2.604 RESID 55 (L): HA 4.170 4.170 4.607 -0.437 RESID 55 (L): C 177.790 177.790 175.047 2.743 RESID 55 (L): CA 56.010 56.010 55.922 0.088 RESID 55 (L): CB 41.805 41.805 42.673 -0.868 RESID 55 (L): H 8.018 8.018 7.811 0.207 RESID 56 (S): N 113.937 113.937 118.705 -4.768 RESID 56 (S): C 174.710 174.710 173.418 1.292 RESID 56 (S): CA 59.050 59.050 58.998 0.052 RESID 56 (S): CB 63.554 63.554 64.562 -1.008 RESID 56 (S): H 7.892 7.892 8.745 -0.853 RESID 57 (Q): N 120.154 120.154 122.707 -2.553 RESID 57 (Q): HA 4.243 4.243 4.522 -0.279 RESID 57 (Q): C 175.760 175.760 174.373 1.387 RESID 57 (Q): CA 55.650 55.650 54.694 0.956 RESID 57 (Q): CB 29.548 29.548 29.509 0.039 RESID 57 (Q): H 7.625 7.625 7.754 -0.129 RESID 58 (D): N 120.090 120.090 125.826 -5.736 RESID 58 (D): CA 52.000 52.000 54.711 -2.711 RESID 58 (D): H 8.000 8.000 8.576 -0.576 RESID 59 (P): C 177.890 177.890 178.819 -0.929 RESID 60 (R): N 117.806 117.806 119.878 -2.072 RESID 60 (R): C 178.330 178.330 178.523 -0.193 RESID 60 (R): CA 58.895 58.895 60.570 -1.675 RESID 60 (R): CB 29.202 29.202 29.912 -0.710 RESID 60 (R): H 8.402 8.402 8.536 -0.134 RESID 61 (N): N 116.920 116.920 116.818 0.102 RESID 61 (N): CA 55.300 55.300 56.487 -1.187 RESID 61 (N): CB 38.067 38.067 37.528 0.539 RESID 61 (N): H 7.930 7.930 8.420 -0.490 RESID 62 (V): N 120.795 120.795 117.611 3.184 RESID 62 (V): CA 65.927 65.927 65.484 0.443 RESID 62 (V): CB 30.994 30.994 30.902 0.092 RESID 62 (V): H 7.783 7.783 7.565 0.218 RESID 63 (W): N 120.550 120.550 122.481 -1.931 RESID 63 (W): HA 4.417 4.417 4.307 0.110 RESID 63 (W): C 177.850 177.850 178.375 -0.525 RESID 63 (W): CA 60.130 60.130 62.343 -2.213 RESID 63 (W): CB 29.313 29.313 29.316 -0.003 RESID 63 (W): H 7.760 7.760 7.741 0.019 RESID 64 (V): N 117.896 117.896 118.422 -0.526 RESID 64 (V): C 179.270 179.270 178.065 1.205 RESID 64 (V): CA 66.530 66.530 66.531 -0.001 RESID 64 (V): CB 31.308 31.308 31.220 0.088 RESID 64 (V): H 7.905 7.905 8.627 -0.722 RESID 65 (F): N 122.086 122.086 119.185 2.901 RESID 65 (F): HA 4.225 4.225 4.312 -0.087 RESID 65 (F): C 177.760 177.760 177.718 0.042 RESID 65 (F): CA 61.290 61.290 61.612 -0.322 RESID 65 (F): CB 38.560 38.560 38.635 -0.075 RESID 65 (F): H 7.857 7.857 8.088 -0.231 RESID 66 (L): N 121.304 121.304 121.504 -0.200 RESID 66 (L): C 179.060 179.060 178.757 0.303 RESID 66 (L): CA 57.800 57.800 58.527 -0.727 RESID 66 (L): CB 41.300 41.300 41.750 -0.450 RESID 66 (L): H 8.326 8.326 8.344 -0.018 RESID 67 (A): N 120.420 120.420 120.121 0.299 RESID 67 (A): HA 4.396 4.396 3.869 0.527 RESID 67 (A): C 180.180 180.180 179.323 0.857 RESID 67 (A): CA 54.590 54.590 54.936 -0.346 RESID 67 (A): H 8.283 8.283 8.024 0.259 RESID 68 (T): N 111.152 111.152 115.977 -4.825 RESID 68 (T): C 175.830 175.830 176.738 -0.908 RESID 68 (T): CA 64.159 64.159 67.536 -3.377 RESID 68 (T): CB 69.711 69.711 68.562 1.149 RESID 68 (T): H 7.951 7.951 7.988 -0.037 RESID 69 (S): N 117.883 117.883 116.284 1.599 RESID 69 (S): C 176.000 176.000 177.294 -1.294 RESID 69 (S): CA 60.730 60.730 61.305 -0.575 RESID 69 (S): H 7.839 7.839 8.155 -0.316 RESID 70 (G): N 111.078 111.078 110.541 0.537 RESID 70 (G): C 175.830 175.830 175.851 -0.021 RESID 70 (G): CA 46.710 46.710 47.588 -0.878 RESID 70 (G): H 8.269 8.269 8.180 0.089 RESID 71 (T): N 117.727 117.727 118.369 -0.642 RESID 71 (T): C 176.110 176.110 176.691 -0.581 RESID 71 (T): CA 66.178 66.178 66.037 0.141 RESID 71 (T): CB 68.630 68.630 68.768 -0.138 RESID 71 (T): H 7.823 7.823 7.849 -0.026 RESID 72 (L): N 121.422 121.422 121.875 -0.453 RESID 72 (L): C 178.620 178.620 178.314 0.306 RESID 72 (L): CA 57.690 57.690 58.749 -1.060 RESID 72 (L): H 7.846 7.846 8.171 -0.325 RESID 73 (A): N 121.160 121.160 118.773 2.387 RESID 73 (A): C 180.440 180.440 179.924 0.516 RESID 73 (A): CA 55.180 55.180 54.087 1.093 RESID 73 (A): CB 17.865 17.865 18.861 -0.996 RESID 73 (A): H 8.050 8.050 8.188 -0.138 RESID 74 (G): N 106.017 106.017 109.109 -3.092 RESID 74 (G): CA 47.010 47.010 46.889 0.121 RESID 74 (G): H 8.132 8.132 7.832 0.300 RESID 75 (I): N 122.030 122.030 120.125 1.905 RESID 75 (I): C 178.530 178.530 176.429 2.101 RESID 75 (I): CA 64.730 64.730 63.950 0.780 RESID 75 (I): CB 37.767 37.767 38.422 -0.655 RESID 75 (I): H 7.930 7.930 7.962 -0.032 RESID 76 (M): N 117.920 117.920 117.282 0.638 RESID 76 (M): CA 57.810 57.810 53.870 3.941 RESID 76 (M): H 8.140 8.140 8.051 0.089 RESID 77 (G): N 109.118 109.118 104.634 4.484 RESID 77 (G): CA 45.771 45.771 44.248 1.522 RESID 77 (G): H 7.920 7.920 8.117 -0.197 RESID 78 (M): N 119.220 119.220 117.324 1.896 RESID 78 (M): CA 55.810 55.810 58.140 -2.330 RESID 78 (M): H 7.950 7.950 8.490 -0.540 RESID 79 (R): N 120.090 120.090 117.232 2.858 RESID 79 (R): CA 52.000 52.000 56.476 -4.476 RESID 79 (R): H 8.000 8.000 8.404 -0.404 RESID 81 (Y): C 176.310 176.310 174.464 1.846 RESID 82 (H): N 118.270 118.270 120.899 -2.629 RESID 82 (H): C 174.940 174.940 174.302 0.638 RESID 82 (H): CA 55.850 55.850 57.095 -1.245 RESID 82 (H): H 8.130 8.130 8.612 -0.482 RESID 83 (S): N 115.818 115.818 115.349 0.469 RESID 83 (S): C 175.470 175.470 173.809 1.661 RESID 83 (S): CA 59.430 59.430 58.128 1.302 RESID 83 (S): CB 63.870 63.870 63.289 0.581 RESID 83 (S): H 8.007 8.007 9.085 -1.078 RESID 84 (G): N 110.518 110.518 109.132 1.386 RESID 84 (G): C 174.740 174.740 173.399 1.341 RESID 84 (G): CA 45.930 45.930 44.820 1.110 RESID 84 (G): H 8.099 8.099 8.279 -0.180 RESID 85 (K): N 120.088 120.088 122.271 -2.183 RESID 85 (K): CA 56.443 56.443 56.403 0.040 RESID 85 (K): CB 32.359 32.359 32.858 -0.499 RESID 85 (K): H 7.810 7.810 7.967 -0.157 RESID 86 (F): N 118.766 118.766 114.940 3.826 RESID 86 (F): CA 57.810 57.810 58.522 -0.712 RESID 86 (F): CB 39.281 39.281 36.949 2.332 RESID 86 (F): H 7.911 7.911 7.886 0.025 RESID 87 (M): N 120.600 120.600 119.928 0.672 RESID 87 (M): CA 53.150 53.150 57.191 -4.041 RESID 87 (M): H 7.670 7.670 7.937 -0.267 RESID 88 (P): C 176.820 176.820 177.040 -0.220 RESID 89 (A): N 124.300 124.300 121.665 2.635 RESID 89 (A): C 179.480 179.480 177.469 2.011 RESID 89 (A): CA 53.390 53.390 52.211 1.179 RESID 89 (A): CB 18.802 18.802 19.901 -1.099 RESID 89 (A): H 8.302 8.302 7.980 0.322 RESID 90 (G): N 107.011 107.011 107.682 -0.671 RESID 90 (G): C 174.920 174.920 173.924 0.996 RESID 90 (G): CA 45.880 45.880 44.761 1.119 RESID 90 (G): H 8.341 8.341 7.773 0.568 RESID 91 (L): N 120.873 120.873 124.111 -3.238 RESID 91 (L): C 177.250 177.250 178.178 -0.928 RESID 91 (L): CA 56.100 56.100 57.351 -1.251 RESID 91 (L): CB 42.094 42.094 42.515 -0.421 RESID 91 (L): H 7.732 7.732 8.139 -0.407 RESID 92 (I): N 118.245 118.245 119.919 -1.674 RESID 92 (I): C 177.130 177.130 177.279 -0.149 RESID 92 (I): CA 60.914 60.914 64.305 -3.391 RESID 92 (I): CB 38.128 38.128 36.682 1.446 RESID 92 (I): H 7.668 7.668 8.317 -0.649 RESID 93 (A): N 127.523 127.523 121.906 5.617 RESID 93 (A): C 179.370 179.370 179.706 -0.336 RESID 93 (A): CA 52.838 52.838 55.484 -2.646 RESID 93 (A): CB 19.019 19.019 17.796 1.224 RESID 93 (A): H 8.110 8.110 8.472 -0.362 RESID 94 (G): N 109.013 109.013 107.454 1.559 RESID 94 (G): C 175.290 175.290 175.986 -0.696 RESID 94 (G): CA 45.420 45.420 47.010 -1.590 RESID 94 (G): H 8.180 8.180 7.917 0.263 RESID 95 (A): N 123.130 123.130 124.420 -1.290 RESID 95 (A): C 180.040 180.040 179.732 0.308 RESID 95 (A): H 8.230 8.230 8.427 -0.197 RESID 96 (S): N 114.606 114.606 114.826 -0.220 RESID 96 (S): C 176.140 176.140 176.615 -0.475 RESID 96 (S): H 7.915 7.915 8.074 -0.159 RESID 97 (L): N 122.651 122.651 122.703 -0.052 RESID 97 (L): C 179.140 179.140 177.948 1.192 RESID 97 (L): H 8.066 8.066 7.980 0.086 RESID 99 (M): N 118.381 118.381 118.402 -0.021 RESID 99 (M): C 178.830 178.830 178.346 0.484 RESID 99 (M): CA 58.730 58.730 59.793 -1.063 RESID 99 (M): H 7.682 7.682 8.259 -0.577 RESID 100 (V): N 118.713 118.713 119.398 -0.685 RESID 100 (V): C 177.930 177.930 177.671 0.259 RESID 100 (V): CA 66.230 66.230 66.499 -0.269 RESID 100 (V): H 7.821 7.821 8.092 -0.271 RESID 101 (A): N 122.160 122.160 121.197 0.963 RESID 101 (A): C 180.470 180.470 179.297 1.173 RESID 101 (A): CA 55.340 55.340 55.258 0.082 RESID 101 (A): H 8.110 8.110 8.012 0.098 RESID 102 (K): N 120.260 120.260 119.266 0.994 RESID 102 (K): C 177.490 177.490 178.719 -1.229 RESID 102 (K): CA 57.490 57.490 59.280 -1.790 RESID 102 (K): H 7.870 7.870 7.797 0.073 RESID 103 (V): N 120.410 120.410 116.914 3.496 RESID 103 (V): C 176.240 176.240 177.370 -1.130 RESID 103 (V): CA 65.720 65.720 64.918 0.802 RESID 103 (V): H 7.990 7.990 7.908 0.082 RESID 104 (G): N 108.926 108.926 108.588 0.338 RESID 104 (G): C 175.150 175.150 174.503 0.647 RESID 104 (G): CA 47.650 47.650 46.295 1.355 RESID 104 (G): H 8.477 8.477 7.843 0.633 RESID 105 (V): N 119.350 119.350 115.478 3.872 RESID 105 (V): C 178.390 178.390 174.572 3.818 RESID 105 (V): CA 66.140 66.140 61.986 4.154 RESID 105 (V): H 8.310 8.310 8.178 0.132 RESID 106 (S): N 115.964 115.964 120.098 -4.134 RESID 106 (S): C 177.250 177.250 173.438 3.812 RESID 106 (S): CA 61.130 61.130 58.334 2.796 RESID 106 (S): H 7.815 7.815 8.390 -0.575 RESID 107 (M): N 120.190 120.190 124.797 -4.607 RESID 107 (M): C 177.190 177.190 175.243 1.947 RESID 107 (M): CA 57.450 57.450 56.672 0.778 RESID 107 (M): H 7.820 7.820 8.421 -0.601 RESID 108 (F): N 117.325 117.325 125.678 -8.353 RESID 108 (F): C 175.740 175.740 173.598 2.142 RESID 108 (F): CA 58.870 58.870 57.365 1.504 RESID 108 (F): H 7.735 7.735 8.190 -0.455 RESID 109 (N): N 118.878 118.878 123.013 -4.135 RESID 109 (N): C 174.830 174.830 173.451 1.379 RESID 109 (N): CA 53.060 53.060 52.442 0.618 RESID 109 (N): CB 39.065 39.065 40.551 -1.486 RESID 109 (N): H 7.907 7.907 7.860 0.047 RESID 110 (R): N 122.870 122.870 122.265 0.605 RESID 110 (R): CA 54.150 54.150 55.611 -1.461 RESID 110 (R): H 7.894 7.894 8.112 -0.218 RESID 111 (P): C 176.590 176.590 176.284 0.306 N HA C CA CB H RESID 3 (D): -2.700 -0.758 -0.137 1.700 -1.317 -0.134 RESID 4 (T): -1.044 0.480 0.525 -1.518 -0.022 -0.171 RESID 5 (S): 2.154 -0.388 0.525 1.683 -2.159 0.545 RESID 6 (S): -2.459 0.202 -0.079 -2.284 0.310 -0.882 RESID 7 (V): 4.415 ----- 1.440 0.510 -0.670 0.312 RESID 8 (V): -1.673 ----- ----- -0.735 ----- -0.202 RESID 9 (P): ----- ----- 0.053 1.921 ----- ----- RESID 10 (L): -0.110 ----- -0.136 -3.196 -0.242 -0.688 RESID 11 (H): -0.302 0.385 -2.566 -3.202 -1.460 -0.036 RESID 12 (W): ----- ----- -1.099 ----- ----- ----- RESID 13 (F): 0.991 0.105 -0.482 -2.212 -0.332 -1.101 RESID 14 (G): 0.696 ----- -0.097 -0.253 ----- -0.402 RESID 15 (F): -1.108 0.029 -0.392 -0.279 0.005 -0.593 RESID 16 (G): 0.107 ----- -1.186 0.092 ----- -0.558 RESID 17 (Y): -1.371 ----- -0.660 -0.036 -0.041 -0.034 RESID 18 (A): 0.272 -0.112 -0.472 0.014 -0.184 -0.422 RESID 19 (A): -1.022 ----- ----- 0.169 -0.560 -0.029 RESID 20 (L): -0.170 ----- ----- -6.198 ----- 0.148 RESID 21 (V): -1.461 ----- 0.813 -0.553 0.431 -0.048 RESID 22 (A): 1.836 0.170 0.002 -1.110 0.361 -0.351 RESID 23 (S): -1.260 -0.086 -1.209 -1.153 0.764 -0.519 RESID 24 (G): 1.135 ----- 0.692 -0.139 ----- -0.455 RESID 25 (G): -0.808 ----- -0.849 -0.817 ----- 0.405 RESID 26 (I): -2.781 ----- -1.018 0.667 0.571 -0.130 RESID 27 (I): 0.429 ----- 0.718 -1.010 -0.857 -0.394 RESID 28 (G): 0.301 ----- -0.317 0.169 ----- 0.525 RESID 29 (Y): -0.295 ----- -1.399 -0.647 0.046 -0.350 RESID 30 (V): 2.518 ----- 0.726 -0.033 -1.011 -0.624 RESID 31 (K): 3.805 ----- 2.173 -0.266 0.451 0.353 RESID 32 (A): 1.563 -0.208 2.601 1.393 -0.382 0.088 RESID 33 (G): -0.374 ----- 0.558 0.896 ----- -0.161 RESID 34 (S): -1.516 0.217 -0.424 0.336 0.324 -0.075 RESID 35 (V): -4.726 ----- ----- -1.653 -1.590 -0.287 RESID 37 (S): -0.336 ----- ----- -0.256 -0.094 -0.174 RESID 38 (L): 2.647 ----- -1.595 -0.336 -0.177 0.649 RESID 39 (A): 0.810 ----- ----- -0.442 ----- 0.338 RESID 40 (A): 0.596 ----- 0.269 0.241 -0.229 -0.170 RESID 41 (G): -2.658 ----- -0.955 0.256 ----- 0.194 RESID 42 (L): 0.218 ----- ----- -0.304 -0.356 -0.083 RESID 43 (L): -0.791 ----- 0.343 -0.487 0.288 -0.221 RESID 44 (F): -1.042 0.101 0.639 -0.890 -0.447 -0.113 RESID 45 (G): -0.280 ----- 0.869 -0.715 ----- 0.108 RESID 46 (S): -1.095 ----- -0.518 -0.525 0.477 -0.101 RESID 47 (L): -0.785 ----- 0.545 -1.474 -0.321 -0.090 RESID 48 (A): 0.858 ----- 0.193 -0.463 0.317 0.096 RESID 49 (G): -1.234 ----- 0.305 -0.424 ----- 0.023 RESID 50 (L): -0.928 ----- -1.677 -1.404 0.615 -0.490 RESID 51 (G): 0.174 ----- -0.731 -0.830 ----- 0.346 RESID 52 (A): -1.909 -0.014 1.085 -0.424 -0.923 0.138 RESID 53 (Y): 7.221 ----- 2.752 2.900 2.087 0.729 RESID 54 (Q): -1.450 ----- ----- -0.065 -2.773 -0.282 RESID 55 (L): 2.604 -0.437 2.743 0.088 -0.868 0.207 RESID 56 (S): -4.768 ----- 1.292 0.052 -1.008 -0.853 RESID 57 (Q): -2.553 -0.279 1.387 0.956 0.039 -0.129 RESID 58 (D): -5.736 ----- ----- -2.711 ----- -0.576 RESID 59 (P): ----- ----- -0.929 ----- ----- ----- RESID 60 (R): -2.072 ----- -0.193 -1.675 -0.710 -0.134 RESID 61 (N): 0.102 ----- ----- -1.187 0.539 -0.490 RESID 62 (V): 3.184 ----- ----- 0.443 0.092 0.218 RESID 63 (W): -1.931 0.110 -0.525 -2.213 -0.003 0.019 RESID 64 (V): -0.526 ----- 1.205 -0.001 0.088 -0.722 RESID 65 (F): 2.901 -0.087 0.042 -0.322 -0.075 -0.231 RESID 66 (L): -0.200 ----- 0.303 -0.727 -0.450 -0.018 RESID 67 (A): 0.299 0.527 0.857 -0.346 ----- 0.259 RESID 68 (T): -4.825 ----- -0.908 -3.377 1.149 -0.037 RESID 69 (S): 1.599 ----- -1.294 -0.575 ----- -0.316 RESID 70 (G): 0.537 ----- -0.021 -0.878 ----- 0.089 RESID 71 (T): -0.642 ----- -0.581 0.141 -0.138 -0.026 RESID 72 (L): -0.453 ----- 0.306 -1.060 ----- -0.325 RESID 73 (A): 2.387 ----- 0.516 1.093 -0.996 -0.138 RESID 74 (G): -3.092 ----- ----- 0.121 ----- 0.300 RESID 75 (I): 1.905 ----- 2.101 0.780 -0.655 -0.032 RESID 76 (M): 0.638 ----- ----- 3.941 ----- 0.089 RESID 77 (G): 4.484 ----- ----- 1.522 ----- -0.197 RESID 78 (M): 1.896 ----- ----- -2.330 ----- -0.540 RESID 79 (R): 2.858 ----- ----- -4.476 ----- -0.404 RESID 81 (Y): ----- ----- 1.846 ----- ----- ----- RESID 82 (H): -2.629 ----- 0.638 -1.245 ----- -0.482 RESID 83 (S): 0.469 ----- 1.661 1.302 0.581 -1.078 RESID 84 (G): 1.386 ----- 1.341 1.110 ----- -0.180 RESID 85 (K): -2.183 ----- ----- 0.040 -0.499 -0.157 RESID 86 (F): 3.826 ----- ----- -0.712 2.332 0.025 RESID 87 (M): 0.672 ----- ----- -4.041 ----- -0.267 RESID 88 (P): ----- ----- -0.220 ----- ----- ----- RESID 89 (A): 2.635 ----- 2.011 1.179 -1.099 0.322 RESID 90 (G): -0.671 ----- 0.996 1.119 ----- 0.568 RESID 91 (L): -3.238 ----- -0.928 -1.251 -0.421 -0.407 RESID 92 (I): -1.674 ----- -0.149 -3.391 1.446 -0.649 RESID 93 (A): 5.617 ----- -0.336 -2.646 1.224 -0.362 RESID 94 (G): 1.559 ----- -0.696 -1.590 ----- 0.263 RESID 95 (A): -1.290 ----- 0.308 ----- ----- -0.197 RESID 96 (S): -0.220 ----- -0.475 ----- ----- -0.159 RESID 97 (L): -0.052 ----- 1.192 ----- ----- 0.086 RESID 99 (M): -0.021 ----- 0.484 -1.063 ----- -0.577 RESID 100 (V): -0.685 ----- 0.259 -0.269 ----- -0.271 RESID 101 (A): 0.963 ----- 1.173 0.082 ----- 0.098 RESID 102 (K): 0.994 ----- -1.229 -1.790 ----- 0.073 RESID 103 (V): 3.496 ----- -1.130 0.802 ----- 0.082 RESID 104 (G): 0.338 ----- 0.647 1.355 ----- 0.633 RESID 105 (V): 3.872 ----- 3.818 4.154 ----- 0.132 RESID 106 (S): -4.134 ----- 3.812 2.796 ----- -0.575 RESID 107 (M): -4.607 ----- 1.947 0.778 ----- -0.601 RESID 108 (F): -8.353 ----- 2.142 1.504 ----- -0.455 RESID 109 (N): -4.135 ----- 1.379 0.618 -1.486 0.047 RESID 110 (R): 0.605 ----- ----- -1.461 ----- -0.218 RESID 111 (P): ----- ----- 0.306 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 100 Average Difference: 0.138 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 35 Average Difference: -0.072 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 87 Average Difference: -0.329 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 98 Average Difference: 0.395 +/- 1.621 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 58 Average Difference: 0.173 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 100 Average Difference: 0.137 +/- 0.367 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 175.893 0.277 RESID 3 (D): N 120.369 120.369 116.439 3.930 RESID 3 (D): HA 4.150 4.150 4.468 -0.318 RESID 3 (D): C 176.980 176.980 174.922 2.058 RESID 3 (D): CA 54.837 54.837 54.209 0.628 RESID 3 (D): CB 40.796 40.796 41.321 -0.525 RESID 3 (D): H 8.275 8.275 8.055 0.220 RESID 4 (T): N 114.220 114.220 112.770 1.450 RESID 4 (T): HA 4.636 4.636 4.178 0.458 RESID 4 (T): C 175.530 175.530 175.030 0.500 RESID 4 (T): CA 62.790 62.790 63.075 -0.285 RESID 4 (T): CB 69.134 69.134 69.462 -0.328 RESID 4 (T): H 7.990 7.990 7.974 0.016 RESID 5 (S): N 117.664 117.664 121.101 -3.437 RESID 5 (S): HA 4.296 4.296 4.232 0.064 RESID 5 (S): C 175.200 175.200 175.171 0.029 RESID 5 (S): CA 59.443 59.443 59.344 0.099 RESID 5 (S): CB 63.438 63.438 62.511 0.927 RESID 5 (S): H 8.255 8.255 8.666 -0.411 RESID 6 (S): N 117.093 117.093 120.060 -2.967 RESID 6 (S): HA 4.317 4.317 4.226 0.091 RESID 6 (S): C 174.770 174.770 175.518 -0.748 RESID 6 (S): CA 58.737 58.737 60.910 -2.173 RESID 6 (S): CB 63.656 63.656 63.061 0.595 RESID 6 (S): H 8.050 8.050 8.668 -0.618 RESID 7 (V): N 119.995 119.995 121.688 -1.693 RESID 7 (V): C 176.150 176.150 175.888 0.262 RESID 7 (V): CA 62.743 62.743 63.312 -0.569 RESID 7 (V): CB 32.215 32.215 31.693 0.522 RESID 7 (V): H 7.775 7.775 7.724 0.051 RESID 8 (V): N 121.090 121.090 120.820 0.270 RESID 8 (V): CA 60.910 60.910 61.580 -0.670 RESID 8 (V): H 7.730 7.730 7.713 0.017 RESID 9 (P): C 178.410 178.410 177.895 0.515 RESID 9 (P): CA 63.510 63.510 61.786 1.724 RESID 10 (L): N 121.410 121.410 123.393 -1.983 RESID 10 (L): C 178.910 178.910 178.882 0.028 RESID 10 (L): CA 56.850 56.850 60.053 -3.203 RESID 10 (L): CB 41.445 41.445 41.763 -0.318 RESID 10 (L): H 7.930 7.930 8.686 -0.756 RESID 11 (H): N 116.900 116.900 116.853 0.047 RESID 11 (H): HA 4.631 4.631 4.332 0.299 RESID 11 (H): C 174.990 174.990 177.455 -2.465 RESID 11 (H): CA 57.000 57.000 60.462 -3.462 RESID 11 (H): CB 27.960 27.960 29.458 -1.498 RESID 11 (H): H 8.384 8.384 8.583 -0.199 RESID 12 (W): C 177.660 177.660 178.780 -1.120 RESID 13 (F): N 119.238 119.238 118.735 0.503 RESID 13 (F): HA 4.288 4.288 4.195 0.093 RESID 13 (F): C 177.410 177.410 178.061 -0.651 RESID 13 (F): CA 60.698 60.698 61.622 -0.924 RESID 13 (F): CB 38.344 38.344 38.422 -0.078 RESID 13 (F): H 7.883 7.883 8.834 -0.951 RESID 14 (G): N 107.209 107.209 106.536 0.673 RESID 14 (G): C 176.220 176.220 176.294 -0.074 RESID 14 (G): CA 47.080 47.080 47.303 -0.223 RESID 14 (G): H 7.911 7.911 8.311 -0.400 RESID 15 (F): N 121.880 121.880 122.759 -0.879 RESID 15 (F): HA 4.413 4.413 4.265 0.148 RESID 15 (F): C 177.840 177.840 178.086 -0.246 RESID 15 (F): CA 60.090 60.090 61.190 -1.100 RESID 15 (F): CB 38.849 38.849 38.855 -0.006 RESID 15 (F): H 7.900 7.900 8.453 -0.553 RESID 16 (G): N 107.640 107.640 107.956 -0.316 RESID 16 (G): C 174.910 174.910 176.125 -1.215 RESID 16 (G): CA 47.330 47.330 47.348 -0.018 RESID 16 (G): H 8.320 8.320 8.835 -0.515 RESID 17 (Y): N 121.804 121.804 122.861 -1.057 RESID 17 (Y): C 177.120 177.120 177.796 -0.676 RESID 17 (Y): CA 61.670 61.670 61.673 -0.003 RESID 17 (Y): CB 38.401 38.401 38.286 0.115 RESID 17 (Y): H 8.365 8.365 8.320 0.045 RESID 18 (A): N 120.785 120.785 120.890 -0.105 RESID 18 (A): HA 3.883 3.883 3.952 -0.069 RESID 18 (A): C 178.790 178.790 179.341 -0.551 RESID 18 (A): CA 55.040 55.040 55.111 -0.071 RESID 18 (A): CB 17.721 17.721 17.927 -0.206 RESID 18 (A): H 7.949 7.949 8.291 -0.342 RESID 19 (A): N 120.210 120.210 121.032 -0.822 RESID 19 (A): CA 54.850 54.850 54.866 -0.016 RESID 19 (A): CB 17.721 17.721 18.182 -0.461 RESID 19 (A): H 7.870 7.870 8.352 -0.482 RESID 20 (L): N 120.090 120.090 120.090 0.000 RESID 20 (L): CA 52.000 52.000 58.003 -6.003 RESID 20 (L): H 8.000 8.000 7.979 0.021 RESID 21 (V): N 118.299 118.299 119.561 -1.262 RESID 21 (V): C 178.920 178.920 178.101 0.819 RESID 21 (V): CA 65.620 65.620 67.250 -1.630 RESID 21 (V): CB 31.277 31.277 31.539 -0.262 RESID 21 (V): H 7.947 7.947 8.147 -0.200 RESID 22 (A): N 122.600 122.600 120.185 2.415 RESID 22 (A): HA 4.173 4.173 3.939 0.234 RESID 22 (A): C 179.540 179.540 179.559 -0.019 RESID 22 (A): CA 54.208 54.208 55.411 -1.203 RESID 22 (A): CB 18.442 18.442 18.009 0.433 RESID 22 (A): H 7.819 7.819 8.164 -0.345 RESID 23 (S): N 113.502 113.502 116.159 -2.657 RESID 23 (S): HA 4.015 4.015 4.015 0.000 RESID 23 (S): C 175.890 175.890 176.838 -0.948 RESID 23 (S): CA 60.490 60.490 61.973 -1.483 RESID 23 (S): CB 63.510 63.510 62.527 0.983 RESID 23 (S): H 7.826 7.826 8.283 -0.457 RESID 24 (G): N 109.939 109.939 108.390 1.549 RESID 24 (G): C 176.180 176.180 175.478 0.702 RESID 24 (G): CA 46.650 46.650 46.797 -0.147 RESID 24 (G): H 7.985 7.985 8.613 -0.628 RESID 25 (G): N 109.396 109.396 110.402 -1.006 RESID 25 (G): C 175.330 175.330 176.017 -0.687 RESID 25 (G): CA 46.170 46.170 46.680 -0.510 RESID 25 (G): H 8.235 8.235 8.062 0.173 RESID 26 (I): N 120.211 120.211 120.131 0.080 RESID 26 (I): C 177.400 177.400 178.269 -0.869 RESID 26 (I): CA 63.830 63.830 64.861 -1.031 RESID 26 (I): CB 37.839 37.839 37.886 -0.047 RESID 26 (I): H 7.998 7.998 8.052 -0.054 RESID 27 (I): N 120.051 120.051 119.717 0.334 RESID 27 (I): C 177.900 177.900 178.043 -0.143 RESID 27 (I): CA 63.850 63.850 64.090 -0.240 RESID 27 (I): CB 36.830 36.830 36.042 0.788 RESID 27 (I): H 7.998 7.998 8.818 -0.820 RESID 28 (G): N 107.531 107.531 107.989 -0.458 RESID 28 (G): C 176.120 176.120 176.760 -0.640 RESID 28 (G): CA 46.800 46.800 46.613 0.187 RESID 28 (G): H 7.983 7.983 7.582 0.401 RESID 29 (Y): N 120.900 120.900 121.906 -1.006 RESID 29 (Y): C 176.530 176.530 177.333 -0.803 RESID 29 (Y): CA 60.730 60.730 61.628 -0.898 RESID 29 (Y): CB 38.488 38.488 38.572 -0.084 RESID 29 (Y): H 7.726 7.726 8.079 -0.353 RESID 30 (V): N 117.958 117.958 114.145 3.813 RESID 30 (V): C 177.600 177.600 177.125 0.475 RESID 30 (V): CA 64.375 64.375 64.100 0.275 RESID 30 (V): CB 31.421 31.421 32.053 -0.632 RESID 30 (V): H 7.849 7.849 8.057 -0.208 RESID 31 (K): N 120.116 120.116 116.323 3.793 RESID 31 (K): C 177.090 177.090 175.265 1.825 RESID 31 (K): CA 57.770 57.770 58.268 -0.498 RESID 31 (K): CB 32.215 32.215 31.752 0.463 RESID 31 (K): H 8.072 8.072 8.194 -0.122 RESID 32 (A): N 122.082 122.082 120.580 1.502 RESID 32 (A): HA 4.241 4.241 4.438 -0.197 RESID 32 (A): C 178.780 178.780 176.119 2.661 RESID 32 (A): CA 53.260 53.260 51.867 1.393 RESID 32 (A): CB 18.730 18.730 19.140 -0.410 RESID 32 (A): H 7.786 7.786 7.957 -0.171 RESID 33 (G): N 106.746 106.746 106.967 -0.221 RESID 33 (G): C 174.790 174.790 174.153 0.637 RESID 33 (G): CA 45.820 45.820 45.163 0.657 RESID 33 (G): H 7.964 7.964 8.345 -0.381 RESID 34 (S): N 115.541 115.541 116.226 -0.685 RESID 34 (S): HA 4.491 4.491 4.298 0.193 RESID 34 (S): C 174.920 174.920 175.353 -0.433 RESID 34 (S): CA 58.730 58.730 58.351 0.379 RESID 34 (S): CB 63.798 63.798 63.768 0.030 RESID 34 (S): H 8.049 8.049 7.880 0.169 RESID 35 (V): N 121.887 121.887 127.715 -5.828 RESID 35 (V): CA 65.330 65.330 66.615 -1.285 RESID 35 (V): CB 29.330 29.330 30.892 -1.562 RESID 35 (V): H 8.332 8.332 8.595 -0.263 RESID 37 (S): N 113.762 113.762 114.377 -0.615 RESID 37 (S): CA 61.130 61.130 61.380 -0.250 RESID 37 (S): CB 62.789 62.789 62.876 -0.087 RESID 37 (S): H 7.924 7.924 8.232 -0.308 RESID 38 (L): N 124.450 124.450 121.486 2.964 RESID 38 (L): C 176.440 176.440 178.204 -1.764 RESID 38 (L): CA 57.360 57.360 57.860 -0.500 RESID 38 (L): CB 41.805 41.805 41.826 -0.021 RESID 38 (L): H 8.108 8.108 7.527 0.581 RESID 39 (A): N 121.290 121.290 121.083 0.207 RESID 39 (A): CA 54.610 54.610 55.154 -0.544 RESID 39 (A): H 8.250 8.250 7.745 0.505 RESID 40 (A): N 120.070 120.070 119.743 0.327 RESID 40 (A): C 179.910 179.910 179.579 0.331 RESID 40 (A): CA 55.110 55.110 55.026 0.084 RESID 40 (A): CB 18.081 18.081 18.197 -0.116 RESID 40 (A): H 8.145 8.145 8.580 -0.435 RESID 41 (G): N 104.977 104.977 107.589 -2.612 RESID 41 (G): C 174.870 174.870 176.087 -1.217 RESID 41 (G): CA 46.925 46.925 46.859 0.066 RESID 41 (G): H 8.103 8.103 7.522 0.581 RESID 42 (L): N 122.431 122.431 122.448 -0.017 RESID 42 (L): CA 57.330 57.330 58.271 -0.941 RESID 42 (L): CB 41.805 41.805 42.037 -0.232 RESID 42 (L): H 7.796 7.796 7.997 -0.201 RESID 43 (L): N 119.483 119.483 120.261 -0.778 RESID 43 (L): C 179.910 179.910 179.241 0.669 RESID 43 (L): CA 57.770 57.770 58.979 -1.209 RESID 43 (L): CB 41.372 41.372 41.935 -0.563 RESID 43 (L): H 7.862 7.862 8.027 -0.165 RESID 44 (F): N 117.117 117.117 118.207 -1.090 RESID 44 (F): HA 4.371 4.371 4.213 0.158 RESID 44 (F): C 178.530 178.530 177.767 0.763 RESID 44 (F): CA 60.150 60.150 61.324 -1.174 RESID 44 (F): CB 38.128 38.128 38.677 -0.549 RESID 44 (F): H 8.343 8.343 8.548 -0.205 RESID 45 (G): N 107.605 107.605 107.499 0.106 RESID 45 (G): C 176.400 176.400 175.526 0.874 RESID 45 (G): CA 46.750 46.750 47.397 -0.647 RESID 45 (G): H 8.150 8.150 7.825 0.325 RESID 46 (S): N 117.713 117.713 118.344 -0.631 RESID 46 (S): C 176.130 176.130 176.892 -0.762 RESID 46 (S): CA 61.240 61.240 61.260 -0.020 RESID 46 (S): CB 63.294 63.294 63.078 0.216 RESID 46 (S): H 7.942 7.942 7.934 0.008 RESID 47 (L): N 121.618 121.618 122.669 -1.051 RESID 47 (L): C 178.510 178.510 177.999 0.511 RESID 47 (L): CA 56.760 56.760 58.397 -1.637 RESID 47 (L): CB 41.156 41.156 41.622 -0.466 RESID 47 (L): H 7.910 7.910 7.918 -0.008 RESID 48 (A): N 121.557 121.557 120.219 1.338 RESID 48 (A): C 180.040 180.040 179.584 0.456 RESID 48 (A): CA 54.550 54.550 55.038 -0.488 RESID 48 (A): CB 18.081 18.081 17.884 0.197 RESID 48 (A): H 7.878 7.878 7.792 0.086 RESID 49 (G): N 106.435 106.435 107.672 -1.237 RESID 49 (G): C 175.740 175.740 176.516 -0.776 RESID 49 (G): CA 46.280 46.280 47.169 -0.889 RESID 49 (G): H 8.085 8.085 8.042 0.043 RESID 50 (L): N 121.230 121.230 122.328 -1.098 RESID 50 (L): C 178.390 178.390 179.261 -0.871 RESID 50 (L): CA 56.430 56.430 58.717 -2.287 RESID 50 (L): CB 41.661 41.661 41.569 0.092 RESID 50 (L): H 7.770 7.770 8.558 -0.788 RESID 51 (G): N 106.525 106.525 107.361 -0.836 RESID 51 (G): C 174.820 174.820 175.304 -0.484 RESID 51 (G): CA 46.290 46.290 47.291 -1.001 RESID 51 (G): H 8.090 8.090 7.811 0.279 RESID 52 (A): N 122.773 122.773 123.136 -0.363 RESID 52 (A): HA 4.102 4.102 3.993 0.109 RESID 52 (A): C 178.320 178.320 178.776 -0.456 RESID 52 (A): CA 53.420 53.420 53.501 -0.081 RESID 52 (A): CB 18.442 18.442 18.311 0.131 RESID 52 (A): H 7.819 7.819 8.182 -0.363 RESID 53 (Y): N 118.481 118.481 119.754 -1.273 RESID 53 (Y): C 176.390 176.390 177.171 -0.781 RESID 53 (Y): CA 59.000 59.000 62.556 -3.556 RESID 53 (Y): CB 38.344 38.344 39.190 -0.845 RESID 53 (Y): H 7.794 7.794 8.018 -0.224 RESID 54 (Q): N 120.770 120.770 116.428 4.342 RESID 54 (Q): CA 56.560 56.560 57.983 -1.423 RESID 54 (Q): CB 28.648 28.648 31.380 -2.732 RESID 54 (Q): H 8.033 8.033 8.712 -0.679 RESID 55 (L): N 121.847 121.847 114.952 6.895 RESID 55 (L): HA 4.170 4.170 4.529 -0.359 RESID 55 (L): C 177.790 177.790 175.221 2.569 RESID 55 (L): CA 56.010 56.010 55.161 0.849 RESID 55 (L): CB 41.805 41.805 42.980 -1.175 RESID 55 (L): H 8.018 8.018 7.528 0.490 RESID 56 (S): N 113.937 113.937 116.495 -2.558 RESID 56 (S): C 174.710 174.710 173.175 1.535 RESID 56 (S): CA 59.050 59.050 59.032 0.018 RESID 56 (S): CB 63.554 63.554 63.898 -0.344 RESID 56 (S): H 7.892 7.892 8.781 -0.889 RESID 57 (Q): N 120.154 120.154 122.125 -1.971 RESID 57 (Q): HA 4.243 4.243 4.512 -0.269 RESID 57 (Q): C 175.760 175.760 173.948 1.812 RESID 57 (Q): CA 55.650 55.650 55.819 -0.168 RESID 57 (Q): CB 29.548 29.548 30.396 -0.848 RESID 57 (Q): H 7.625 7.625 7.959 -0.334 RESID 58 (D): N 120.090 120.090 124.916 -4.826 RESID 58 (D): CA 52.000 52.000 54.524 -2.524 RESID 58 (D): H 8.000 8.000 8.840 -0.840 RESID 59 (P): C 177.890 177.890 178.666 -0.776 RESID 60 (R): N 117.806 117.806 119.869 -2.063 RESID 60 (R): C 178.330 178.330 178.631 -0.301 RESID 60 (R): CA 58.895 58.895 60.246 -1.351 RESID 60 (R): CB 29.202 29.202 29.658 -0.456 RESID 60 (R): H 8.402 8.402 8.667 -0.265 RESID 61 (N): N 116.920 116.920 116.323 0.597 RESID 61 (N): CA 55.300 55.300 56.440 -1.140 RESID 61 (N): CB 38.067 38.067 38.117 -0.050 RESID 61 (N): H 7.930 7.930 8.342 -0.412 RESID 62 (V): N 120.795 120.795 121.460 -0.665 RESID 62 (V): CA 65.927 65.927 66.674 -0.747 RESID 62 (V): CB 30.994 30.994 31.529 -0.534 RESID 62 (V): H 7.783 7.783 7.714 0.069 RESID 63 (W): N 120.550 120.550 121.106 -0.556 RESID 63 (W): HA 4.417 4.417 4.276 0.141 RESID 63 (W): C 177.850 177.850 178.654 -0.804 RESID 63 (W): CA 60.130 60.130 61.371 -1.241 RESID 63 (W): CB 29.313 29.313 29.019 0.294 RESID 63 (W): H 7.760 7.760 8.431 -0.671 RESID 64 (V): N 117.896 117.896 118.338 -0.442 RESID 64 (V): C 179.270 179.270 178.592 0.678 RESID 64 (V): CA 66.530 66.530 67.302 -0.772 RESID 64 (V): CB 31.308 31.308 31.455 -0.147 RESID 64 (V): H 7.905 7.905 8.126 -0.221 RESID 65 (F): N 122.086 122.086 119.334 2.752 RESID 65 (F): HA 4.225 4.225 4.312 -0.087 RESID 65 (F): C 177.760 177.760 177.473 0.287 RESID 65 (F): CA 61.290 61.290 62.224 -0.934 RESID 65 (F): CB 38.560 38.560 38.992 -0.432 RESID 65 (F): H 7.857 7.857 8.232 -0.375 RESID 66 (L): N 121.304 121.304 122.085 -0.781 RESID 66 (L): C 179.060 179.060 178.965 0.095 RESID 66 (L): CA 57.800 57.800 58.328 -0.528 RESID 66 (L): CB 41.300 41.300 41.919 -0.619 RESID 66 (L): H 8.326 8.326 8.434 -0.108 RESID 67 (A): N 120.420 120.420 120.590 -0.170 RESID 67 (A): HA 4.396 4.396 4.023 0.373 RESID 67 (A): C 180.180 180.180 179.270 0.910 RESID 67 (A): CA 54.590 54.590 55.370 -0.780 RESID 67 (A): H 8.283 8.283 8.327 -0.044 RESID 68 (T): N 111.152 111.152 115.305 -4.153 RESID 68 (T): C 175.830 175.830 176.788 -0.958 RESID 68 (T): CA 64.159 64.159 67.351 -3.192 RESID 68 (T): CB 69.711 69.711 68.443 1.268 RESID 68 (T): H 7.951 7.951 8.001 -0.050 RESID 69 (S): N 117.883 117.883 116.253 1.630 RESID 69 (S): C 176.000 176.000 176.986 -0.986 RESID 69 (S): CA 60.730 60.730 60.877 -0.147 RESID 69 (S): H 7.839 7.839 7.956 -0.117 RESID 70 (G): N 111.078 111.078 109.523 1.555 RESID 70 (G): C 175.830 175.830 175.799 0.031 RESID 70 (G): CA 46.710 46.710 47.536 -0.826 RESID 70 (G): H 8.269 8.269 8.150 0.119 RESID 71 (T): N 117.727 117.727 117.314 0.413 RESID 71 (T): C 176.110 176.110 176.392 -0.282 RESID 71 (T): CA 66.178 66.178 64.959 1.220 RESID 71 (T): CB 68.630 68.630 68.915 -0.285 RESID 71 (T): H 7.823 7.823 7.955 -0.132 RESID 72 (L): N 121.422 121.422 121.988 -0.566 RESID 72 (L): C 178.620 178.620 178.371 0.249 RESID 72 (L): CA 57.690 57.690 58.388 -0.698 RESID 72 (L): H 7.846 7.846 8.023 -0.177 RESID 73 (A): N 121.160 121.160 120.398 0.762 RESID 73 (A): C 180.440 180.440 179.481 0.959 RESID 73 (A): CA 55.180 55.180 54.071 1.109 RESID 73 (A): CB 17.865 17.865 18.639 -0.774 RESID 73 (A): H 8.050 8.050 8.459 -0.409 RESID 74 (G): N 106.017 106.017 107.647 -1.630 RESID 74 (G): CA 47.010 47.010 46.684 0.326 RESID 74 (G): H 8.132 8.132 8.006 0.126 RESID 75 (I): N 122.030 122.030 120.678 1.352 RESID 75 (I): C 178.530 178.530 176.435 2.095 RESID 75 (I): CA 64.730 64.730 63.212 1.518 RESID 75 (I): CB 37.767 37.767 38.059 -0.292 RESID 75 (I): H 7.930 7.930 8.033 -0.103 RESID 76 (M): N 117.920 117.920 113.624 4.296 RESID 76 (M): CA 57.810 57.810 54.512 3.298 RESID 76 (M): H 8.140 8.140 7.585 0.555 RESID 77 (G): N 109.118 109.118 108.250 0.868 RESID 77 (G): CA 45.771 45.771 44.259 1.512 RESID 77 (G): H 7.920 7.920 8.333 -0.413 RESID 78 (M): N 119.220 119.220 118.696 0.524 RESID 78 (M): CA 55.810 55.810 56.680 -0.870 RESID 78 (M): H 7.950 7.950 8.019 -0.069 RESID 79 (R): N 120.090 120.090 119.244 0.846 RESID 79 (R): CA 52.000 52.000 56.719 -4.719 RESID 79 (R): H 8.000 8.000 8.434 -0.434 RESID 81 (Y): C 176.310 176.310 174.352 1.958 RESID 82 (H): N 118.270 118.270 119.502 -1.232 RESID 82 (H): C 174.940 174.940 173.623 1.317 RESID 82 (H): CA 55.850 55.850 56.000 -0.150 RESID 82 (H): H 8.130 8.130 7.824 0.306 RESID 83 (S): N 115.818 115.818 115.789 0.029 RESID 83 (S): C 175.470 175.470 174.228 1.242 RESID 83 (S): CA 59.430 59.430 58.187 1.243 RESID 83 (S): CB 63.870 63.870 63.098 0.772 RESID 83 (S): H 8.007 8.007 8.116 -0.109 RESID 84 (G): N 110.518 110.518 109.852 0.666 RESID 84 (G): C 174.740 174.740 173.941 0.799 RESID 84 (G): CA 45.930 45.930 44.477 1.453 RESID 84 (G): H 8.099 8.099 8.096 0.003 RESID 85 (K): N 120.088 120.088 120.588 -0.500 RESID 85 (K): CA 56.443 56.443 56.647 -0.204 RESID 85 (K): CB 32.359 32.359 30.970 1.389 RESID 85 (K): H 7.810 7.810 8.168 -0.358 RESID 86 (F): N 118.766 118.766 118.744 0.022 RESID 86 (F): CA 57.810 57.810 56.763 1.047 RESID 86 (F): CB 39.281 39.281 39.669 -0.389 RESID 86 (F): H 7.911 7.911 8.137 -0.226 RESID 87 (M): N 120.600 120.600 119.674 0.926 RESID 87 (M): CA 53.150 53.150 56.018 -2.868 RESID 87 (M): H 7.670 7.670 8.481 -0.811 RESID 88 (P): C 176.820 176.820 175.390 1.430 RESID 89 (A): N 124.300 124.300 122.329 1.971 RESID 89 (A): C 179.480 179.480 176.723 2.757 RESID 89 (A): CA 53.390 53.390 52.396 0.994 RESID 89 (A): CB 18.802 18.802 20.049 -1.247 RESID 89 (A): H 8.302 8.302 8.107 0.195 RESID 90 (G): N 107.011 107.011 107.608 -0.597 RESID 90 (G): C 174.920 174.920 174.834 0.086 RESID 90 (G): CA 45.880 45.880 43.941 1.938 RESID 90 (G): H 8.341 8.341 7.846 0.495 RESID 91 (L): N 120.873 120.873 126.149 -5.276 RESID 91 (L): C 177.250 177.250 178.638 -1.388 RESID 91 (L): CA 56.100 56.100 57.466 -1.366 RESID 91 (L): CB 42.094 42.094 42.059 0.035 RESID 91 (L): H 7.732 7.732 8.947 -1.215 RESID 92 (I): N 118.245 118.245 120.010 -1.765 RESID 92 (I): C 177.130 177.130 176.570 0.560 RESID 92 (I): CA 60.914 60.914 64.709 -3.795 RESID 92 (I): CB 38.128 38.128 37.524 0.604 RESID 92 (I): H 7.668 7.668 8.258 -0.590 RESID 93 (A): N 127.523 127.523 121.883 5.640 RESID 93 (A): C 179.370 179.370 179.738 -0.368 RESID 93 (A): CA 52.838 52.838 55.334 -2.496 RESID 93 (A): CB 19.019 19.019 17.932 1.087 RESID 93 (A): H 8.110 8.110 8.166 -0.056 RESID 94 (G): N 109.013 109.013 106.609 2.404 RESID 94 (G): C 175.290 175.290 175.894 -0.604 RESID 94 (G): CA 45.420 45.420 46.932 -1.512 RESID 94 (G): H 8.180 8.180 8.230 -0.050 RESID 95 (A): N 123.130 123.130 124.683 -1.553 RESID 95 (A): C 180.040 180.040 179.830 0.210 RESID 95 (A): H 8.230 8.230 8.262 -0.033 RESID 96 (S): N 114.606 114.606 114.791 -0.185 RESID 96 (S): C 176.140 176.140 176.771 -0.631 RESID 96 (S): H 7.915 7.915 8.274 -0.359 RESID 97 (L): N 122.651 122.651 122.832 -0.181 RESID 97 (L): C 179.140 179.140 178.212 0.928 RESID 97 (L): H 8.066 8.066 7.997 0.069 RESID 99 (M): N 118.381 118.381 119.110 -0.729 RESID 99 (M): C 178.830 178.830 178.431 0.399 RESID 99 (M): CA 58.730 58.730 59.669 -0.939 RESID 99 (M): H 7.682 7.682 8.381 -0.699 RESID 100 (V): N 118.713 118.713 119.320 -0.607 RESID 100 (V): C 177.930 177.930 177.842 0.088 RESID 100 (V): CA 66.230 66.230 65.613 0.617 RESID 100 (V): H 7.821 7.821 8.136 -0.315 RESID 101 (A): N 122.160 122.160 121.256 0.904 RESID 101 (A): C 180.470 180.470 179.785 0.685 RESID 101 (A): CA 55.340 55.340 55.245 0.095 RESID 101 (A): H 8.110 8.110 8.176 -0.066 RESID 102 (K): N 120.260 120.260 118.823 1.437 RESID 102 (K): C 177.490 177.490 178.719 -1.229 RESID 102 (K): CA 57.490 57.490 59.453 -1.963 RESID 102 (K): H 7.870 7.870 7.756 0.114 RESID 103 (V): N 120.410 120.410 117.514 2.896 RESID 103 (V): C 176.240 176.240 177.542 -1.302 RESID 103 (V): CA 65.720 65.720 66.037 -0.317 RESID 103 (V): H 7.990 7.990 8.048 -0.058 RESID 104 (G): N 108.926 108.926 107.071 1.855 RESID 104 (G): C 175.150 175.150 174.933 0.217 RESID 104 (G): CA 47.650 47.650 45.446 2.204 RESID 104 (G): H 8.477 8.477 7.774 0.703 RESID 105 (V): N 119.350 119.350 120.349 -0.999 RESID 105 (V): C 178.390 178.390 175.889 2.501 RESID 105 (V): CA 66.140 66.140 63.153 2.987 RESID 105 (V): H 8.310 8.310 7.861 0.449 RESID 106 (S): N 115.964 115.964 117.755 -1.791 RESID 106 (S): C 177.250 177.250 173.503 3.747 RESID 106 (S): CA 61.130 61.130 58.921 2.209 RESID 106 (S): H 7.815 7.815 8.408 -0.593 RESID 107 (M): N 120.190 120.190 124.975 -4.785 RESID 107 (M): C 177.190 177.190 174.647 2.543 RESID 107 (M): CA 57.450 57.450 55.475 1.975 RESID 107 (M): H 7.820 7.820 8.109 -0.289 RESID 108 (F): N 117.325 117.325 119.497 -2.172 RESID 108 (F): C 175.740 175.740 174.931 0.809 RESID 108 (F): CA 58.870 58.870 57.579 1.291 RESID 108 (F): H 7.735 7.735 8.655 -0.920 RESID 109 (N): N 118.878 118.878 118.858 0.020 RESID 109 (N): C 174.830 174.830 175.254 -0.424 RESID 109 (N): CA 53.060 53.060 53.152 -0.092 RESID 109 (N): CB 39.065 39.065 39.305 -0.240 RESID 109 (N): H 7.907 7.907 8.532 -0.625 RESID 110 (R): N 122.870 122.870 122.497 0.373 RESID 110 (R): CA 54.150 54.150 55.647 -1.497 RESID 110 (R): H 7.894 7.894 8.077 -0.183 RESID 111 (P): C 176.590 176.590 176.105 0.485 N HA C CA CB H RESID 3 (D): 3.930 -0.318 2.058 0.628 -0.525 0.220 RESID 4 (T): 1.450 0.458 0.500 -0.285 -0.328 0.016 RESID 5 (S): -3.437 0.064 0.029 0.099 0.927 -0.411 RESID 6 (S): -2.967 0.091 -0.748 -2.173 0.595 -0.618 RESID 7 (V): -1.693 ----- 0.262 -0.569 0.522 0.051 RESID 8 (V): 0.270 ----- ----- -0.670 ----- 0.017 RESID 9 (P): ----- ----- 0.515 1.724 ----- ----- RESID 10 (L): -1.983 ----- 0.028 -3.203 -0.318 -0.756 RESID 11 (H): 0.047 0.299 -2.465 -3.462 -1.498 -0.199 RESID 12 (W): ----- ----- -1.120 ----- ----- ----- RESID 13 (F): 0.503 0.093 -0.651 -0.924 -0.078 -0.951 RESID 14 (G): 0.673 ----- -0.074 -0.223 ----- -0.400 RESID 15 (F): -0.879 0.148 -0.246 -1.100 -0.006 -0.553 RESID 16 (G): -0.316 ----- -1.215 -0.018 ----- -0.515 RESID 17 (Y): -1.057 ----- -0.676 -0.003 0.115 0.045 RESID 18 (A): -0.105 -0.069 -0.551 -0.071 -0.206 -0.342 RESID 19 (A): -0.822 ----- ----- -0.016 -0.461 -0.482 RESID 20 (L): 0.000 ----- ----- -6.003 ----- 0.021 RESID 21 (V): -1.262 ----- 0.819 -1.630 -0.262 -0.200 RESID 22 (A): 2.415 0.234 -0.019 -1.203 0.433 -0.345 RESID 23 (S): -2.657 0.000 -0.948 -1.483 0.983 -0.457 RESID 24 (G): 1.549 ----- 0.702 -0.147 ----- -0.628 RESID 25 (G): -1.006 ----- -0.687 -0.510 ----- 0.173 RESID 26 (I): 0.080 ----- -0.869 -1.031 -0.047 -0.054 RESID 27 (I): 0.334 ----- -0.143 -0.240 0.788 -0.820 RESID 28 (G): -0.458 ----- -0.640 0.187 ----- 0.401 RESID 29 (Y): -1.006 ----- -0.803 -0.898 -0.084 -0.353 RESID 30 (V): 3.813 ----- 0.475 0.275 -0.632 -0.208 RESID 31 (K): 3.793 ----- 1.825 -0.498 0.463 -0.122 RESID 32 (A): 1.502 -0.197 2.661 1.393 -0.410 -0.171 RESID 33 (G): -0.221 ----- 0.637 0.657 ----- -0.381 RESID 34 (S): -0.685 0.193 -0.433 0.379 0.030 0.169 RESID 35 (V): -5.828 ----- ----- -1.285 -1.562 -0.263 RESID 37 (S): -0.615 ----- ----- -0.250 -0.087 -0.308 RESID 38 (L): 2.964 ----- -1.764 -0.500 -0.021 0.581 RESID 39 (A): 0.207 ----- ----- -0.544 ----- 0.505 RESID 40 (A): 0.327 ----- 0.331 0.084 -0.116 -0.435 RESID 41 (G): -2.612 ----- -1.217 0.066 ----- 0.581 RESID 42 (L): -0.017 ----- ----- -0.941 -0.232 -0.201 RESID 43 (L): -0.778 ----- 0.669 -1.209 -0.563 -0.165 RESID 44 (F): -1.090 0.158 0.763 -1.174 -0.549 -0.205 RESID 45 (G): 0.106 ----- 0.874 -0.647 ----- 0.325 RESID 46 (S): -0.631 ----- -0.762 -0.020 0.216 0.008 RESID 47 (L): -1.051 ----- 0.511 -1.637 -0.466 -0.008 RESID 48 (A): 1.338 ----- 0.456 -0.488 0.197 0.086 RESID 49 (G): -1.237 ----- -0.776 -0.889 ----- 0.043 RESID 50 (L): -1.098 ----- -0.871 -2.287 0.092 -0.788 RESID 51 (G): -0.836 ----- -0.484 -1.001 ----- 0.279 RESID 52 (A): -0.363 0.109 -0.456 -0.081 0.131 -0.363 RESID 53 (Y): -1.273 ----- -0.781 -3.556 -0.845 -0.224 RESID 54 (Q): 4.342 ----- ----- -1.423 -2.732 -0.679 RESID 55 (L): 6.895 -0.359 2.569 0.849 -1.175 0.490 RESID 56 (S): -2.558 ----- 1.535 0.018 -0.344 -0.889 RESID 57 (Q): -1.971 -0.269 1.812 -0.168 -0.848 -0.334 RESID 58 (D): -4.826 ----- ----- -2.524 ----- -0.840 RESID 59 (P): ----- ----- -0.776 ----- ----- ----- RESID 60 (R): -2.063 ----- -0.301 -1.351 -0.456 -0.265 RESID 61 (N): 0.597 ----- ----- -1.140 -0.050 -0.412 RESID 62 (V): -0.665 ----- ----- -0.747 -0.534 0.069 RESID 63 (W): -0.556 0.141 -0.804 -1.241 0.294 -0.671 RESID 64 (V): -0.442 ----- 0.678 -0.772 -0.147 -0.221 RESID 65 (F): 2.752 -0.087 0.287 -0.934 -0.432 -0.375 RESID 66 (L): -0.781 ----- 0.095 -0.528 -0.619 -0.108 RESID 67 (A): -0.170 0.373 0.910 -0.780 ----- -0.044 RESID 68 (T): -4.153 ----- -0.958 -3.192 1.268 -0.050 RESID 69 (S): 1.630 ----- -0.986 -0.147 ----- -0.117 RESID 70 (G): 1.555 ----- 0.031 -0.826 ----- 0.119 RESID 71 (T): 0.413 ----- -0.282 1.220 -0.285 -0.132 RESID 72 (L): -0.566 ----- 0.249 -0.698 ----- -0.177 RESID 73 (A): 0.762 ----- 0.959 1.109 -0.774 -0.409 RESID 74 (G): -1.630 ----- ----- 0.326 ----- 0.126 RESID 75 (I): 1.352 ----- 2.095 1.518 -0.292 -0.103 RESID 76 (M): 4.296 ----- ----- 3.298 ----- 0.555 RESID 77 (G): 0.868 ----- ----- 1.512 ----- -0.413 RESID 78 (M): 0.524 ----- ----- -0.870 ----- -0.069 RESID 79 (R): 0.846 ----- ----- -4.719 ----- -0.434 RESID 81 (Y): ----- ----- 1.958 ----- ----- ----- RESID 82 (H): -1.232 ----- 1.317 -0.150 ----- 0.306 RESID 83 (S): 0.029 ----- 1.242 1.243 0.772 -0.109 RESID 84 (G): 0.666 ----- 0.799 1.453 ----- 0.003 RESID 85 (K): -0.500 ----- ----- -0.204 1.389 -0.358 RESID 86 (F): 0.022 ----- ----- 1.047 -0.389 -0.226 RESID 87 (M): 0.926 ----- ----- -2.868 ----- -0.811 RESID 88 (P): ----- ----- 1.430 ----- ----- ----- RESID 89 (A): 1.971 ----- 2.757 0.994 -1.247 0.195 RESID 90 (G): -0.597 ----- 0.086 1.938 ----- 0.495 RESID 91 (L): -5.276 ----- -1.388 -1.366 0.035 -1.215 RESID 92 (I): -1.765 ----- 0.560 -3.795 0.604 -0.590 RESID 93 (A): 5.640 ----- -0.368 -2.496 1.087 -0.056 RESID 94 (G): 2.404 ----- -0.604 -1.512 ----- -0.050 RESID 95 (A): -1.553 ----- 0.210 ----- ----- -0.033 RESID 96 (S): -0.185 ----- -0.631 ----- ----- -0.359 RESID 97 (L): -0.181 ----- 0.928 ----- ----- 0.069 RESID 99 (M): -0.729 ----- 0.399 -0.939 ----- -0.699 RESID 100 (V): -0.607 ----- 0.088 0.617 ----- -0.315 RESID 101 (A): 0.904 ----- 0.685 0.095 ----- -0.066 RESID 102 (K): 1.437 ----- -1.229 -1.963 ----- 0.114 RESID 103 (V): 2.896 ----- -1.302 -0.317 ----- -0.058 RESID 104 (G): 1.855 ----- 0.217 2.204 ----- 0.703 RESID 105 (V): -0.999 ----- 2.501 2.987 ----- 0.449 RESID 106 (S): -1.791 ----- 3.747 2.209 ----- -0.593 RESID 107 (M): -4.785 ----- 2.543 1.975 ----- -0.289 RESID 108 (F): -2.172 ----- 0.809 1.291 ----- -0.920 RESID 109 (N): 0.020 ----- -0.424 -0.092 -0.240 -0.625 RESID 110 (R): 0.373 ----- ----- -1.497 ----- -0.183 RESID 111 (P): ----- ----- 0.485 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 100 Average Difference: 0.095 +/- 2.124 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 35 Average Difference: -0.111 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 87 Average Difference: -0.217 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 98 Average Difference: 0.497 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 58 Average Difference: 0.154 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 100 Average Difference: 0.190 +/- 0.381 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 175.052 1.118 RESID 3 (D): N 120.369 120.369 118.996 1.373 RESID 3 (D): HA 4.150 4.150 4.489 -0.339 RESID 3 (D): C 176.980 176.980 174.930 2.050 RESID 3 (D): CA 54.837 54.837 54.327 0.510 RESID 3 (D): CB 40.796 40.796 41.378 -0.582 RESID 3 (D): H 8.275 8.275 8.210 0.065 RESID 4 (T): N 114.220 114.220 116.280 -2.060 RESID 4 (T): HA 4.636 4.636 4.048 0.588 RESID 4 (T): C 175.530 175.530 173.780 1.750 RESID 4 (T): CA 62.790 62.790 62.949 -0.159 RESID 4 (T): CB 69.134 69.134 69.347 -0.213 RESID 4 (T): H 7.990 7.990 8.049 -0.059 RESID 5 (S): N 117.664 117.664 117.787 -0.123 RESID 5 (S): HA 4.296 4.296 4.338 -0.042 RESID 5 (S): C 175.200 175.200 174.940 0.260 RESID 5 (S): CA 59.443 59.443 59.289 0.153 RESID 5 (S): CB 63.438 63.438 63.708 -0.270 RESID 5 (S): H 8.255 8.255 8.478 -0.223 RESID 6 (S): N 117.093 117.093 124.863 -7.770 RESID 6 (S): HA 4.317 4.317 4.196 0.121 RESID 6 (S): C 174.770 174.770 174.623 0.147 RESID 6 (S): CA 58.737 58.737 59.255 -0.518 RESID 6 (S): CB 63.656 63.656 62.104 1.552 RESID 6 (S): H 8.050 8.050 8.800 -0.750 RESID 7 (V): N 119.995 119.995 121.509 -1.514 RESID 7 (V): C 176.150 176.150 175.559 0.591 RESID 7 (V): CA 62.743 62.743 65.091 -2.348 RESID 7 (V): CB 32.215 32.215 30.328 1.887 RESID 7 (V): H 7.775 7.775 8.545 -0.770 RESID 8 (V): N 121.090 121.090 122.246 -1.156 RESID 8 (V): CA 60.910 60.910 63.366 -2.456 RESID 8 (V): H 7.730 7.730 8.134 -0.404 RESID 9 (P): C 178.410 178.410 177.472 0.938 RESID 9 (P): CA 63.510 63.510 61.886 1.624 RESID 10 (L): N 121.410 121.410 121.329 0.081 RESID 10 (L): C 178.910 178.910 179.088 -0.178 RESID 10 (L): CA 56.850 56.850 58.797 -1.947 RESID 10 (L): CB 41.445 41.445 40.734 0.711 RESID 10 (L): H 7.930 7.930 8.649 -0.719 RESID 11 (H): N 116.900 116.900 117.336 -0.436 RESID 11 (H): HA 4.631 4.631 4.314 0.317 RESID 11 (H): C 174.990 174.990 177.750 -2.760 RESID 11 (H): CA 57.000 57.000 60.913 -3.913 RESID 11 (H): CB 27.960 27.960 29.404 -1.444 RESID 11 (H): H 8.384 8.384 8.586 -0.202 RESID 12 (W): C 177.660 177.660 178.395 -0.735 RESID 13 (F): N 119.238 119.238 118.041 1.197 RESID 13 (F): HA 4.288 4.288 4.235 0.053 RESID 13 (F): C 177.410 177.410 178.037 -0.627 RESID 13 (F): CA 60.698 60.698 63.007 -2.309 RESID 13 (F): CB 38.344 38.344 38.813 -0.469 RESID 13 (F): H 7.883 7.883 8.724 -0.841 RESID 14 (G): N 107.209 107.209 106.480 0.729 RESID 14 (G): C 176.220 176.220 176.229 -0.009 RESID 14 (G): CA 47.080 47.080 47.351 -0.271 RESID 14 (G): H 7.911 7.911 8.326 -0.415 RESID 15 (F): N 121.880 121.880 122.572 -0.692 RESID 15 (F): HA 4.413 4.413 4.253 0.160 RESID 15 (F): C 177.840 177.840 178.118 -0.278 RESID 15 (F): CA 60.090 60.090 61.288 -1.198 RESID 15 (F): CB 38.849 38.849 38.885 -0.036 RESID 15 (F): H 7.900 7.900 8.440 -0.540 RESID 16 (G): N 107.640 107.640 107.615 0.025 RESID 16 (G): C 174.910 174.910 175.788 -0.878 RESID 16 (G): CA 47.330 47.330 47.196 0.134 RESID 16 (G): H 8.320 8.320 8.801 -0.481 RESID 17 (Y): N 121.804 121.804 123.553 -1.749 RESID 17 (Y): C 177.120 177.120 177.213 -0.093 RESID 17 (Y): CA 61.670 61.670 61.472 0.198 RESID 17 (Y): CB 38.401 38.401 38.595 -0.194 RESID 17 (Y): H 8.365 8.365 8.391 -0.026 RESID 18 (A): N 120.785 120.785 120.225 0.560 RESID 18 (A): HA 3.883 3.883 4.061 -0.178 RESID 18 (A): C 178.790 178.790 179.363 -0.573 RESID 18 (A): CA 55.040 55.040 55.065 -0.025 RESID 18 (A): CB 17.721 17.721 17.881 -0.160 RESID 18 (A): H 7.949 7.949 8.370 -0.421 RESID 19 (A): N 120.210 120.210 120.933 -0.723 RESID 19 (A): CA 54.850 54.850 54.429 0.421 RESID 19 (A): CB 17.721 17.721 18.400 -0.679 RESID 19 (A): H 7.870 7.870 7.956 -0.086 RESID 20 (L): N 120.090 120.090 120.577 -0.487 RESID 20 (L): CA 52.000 52.000 58.218 -6.218 RESID 20 (L): H 8.000 8.000 7.784 0.216 RESID 21 (V): N 118.299 118.299 119.546 -1.247 RESID 21 (V): C 178.920 178.920 177.420 1.500 RESID 21 (V): CA 65.620 65.620 66.285 -0.665 RESID 21 (V): CB 31.277 31.277 31.592 -0.315 RESID 21 (V): H 7.947 7.947 8.100 -0.153 RESID 22 (A): N 122.600 122.600 121.014 1.586 RESID 22 (A): HA 4.173 4.173 4.009 0.164 RESID 22 (A): C 179.540 179.540 179.456 0.084 RESID 22 (A): CA 54.208 54.208 55.577 -1.369 RESID 22 (A): CB 18.442 18.442 17.915 0.527 RESID 22 (A): H 7.819 7.819 8.219 -0.400 RESID 23 (S): N 113.502 113.502 116.096 -2.594 RESID 23 (S): HA 4.015 4.015 4.022 -0.007 RESID 23 (S): C 175.890 175.890 176.840 -0.950 RESID 23 (S): CA 60.490 60.490 63.097 -2.607 RESID 23 (S): CB 63.510 63.510 62.758 0.752 RESID 23 (S): H 7.826 7.826 8.363 -0.537 RESID 24 (G): N 109.939 109.939 108.432 1.507 RESID 24 (G): C 176.180 176.180 175.690 0.490 RESID 24 (G): CA 46.650 46.650 46.985 -0.335 RESID 24 (G): H 7.985 7.985 8.512 -0.527 RESID 25 (G): N 109.396 109.396 110.016 -0.620 RESID 25 (G): C 175.330 175.330 176.225 -0.895 RESID 25 (G): CA 46.170 46.170 46.928 -0.758 RESID 25 (G): H 8.235 8.235 8.001 0.234 RESID 26 (I): N 120.211 120.211 123.665 -3.454 RESID 26 (I): C 177.400 177.400 178.365 -0.965 RESID 26 (I): CA 63.830 63.830 63.813 0.017 RESID 26 (I): CB 37.839 37.839 37.450 0.389 RESID 26 (I): H 7.998 7.998 8.254 -0.256 RESID 27 (I): N 120.051 120.051 117.656 2.395 RESID 27 (I): C 177.900 177.900 177.282 0.618 RESID 27 (I): CA 63.850 63.850 64.509 -0.659 RESID 27 (I): CB 36.830 36.830 36.696 0.134 RESID 27 (I): H 7.998 7.998 8.398 -0.400 RESID 28 (G): N 107.531 107.531 108.518 -0.987 RESID 28 (G): C 176.120 176.120 176.159 -0.039 RESID 28 (G): CA 46.800 46.800 46.605 0.195 RESID 28 (G): H 7.983 7.983 7.474 0.509 RESID 29 (Y): N 120.900 120.900 121.365 -0.465 RESID 29 (Y): C 176.530 176.530 177.717 -1.187 RESID 29 (Y): CA 60.730 60.730 61.193 -0.463 RESID 29 (Y): CB 38.488 38.488 38.413 0.075 RESID 29 (Y): H 7.726 7.726 8.126 -0.400 RESID 30 (V): N 117.958 117.958 115.053 2.905 RESID 30 (V): C 177.600 177.600 177.063 0.537 RESID 30 (V): CA 64.375 64.375 64.828 -0.453 RESID 30 (V): CB 31.421 31.421 31.842 -0.421 RESID 30 (V): H 7.849 7.849 8.414 -0.565 RESID 31 (K): N 120.116 120.116 116.549 3.567 RESID 31 (K): C 177.090 177.090 175.050 2.040 RESID 31 (K): CA 57.770 57.770 58.159 -0.389 RESID 31 (K): CB 32.215 32.215 31.658 0.557 RESID 31 (K): H 8.072 8.072 7.487 0.585 RESID 32 (A): N 122.082 122.082 120.710 1.372 RESID 32 (A): HA 4.241 4.241 4.402 -0.161 RESID 32 (A): C 178.780 178.780 176.200 2.580 RESID 32 (A): CA 53.260 53.260 52.009 1.251 RESID 32 (A): CB 18.730 18.730 20.192 -1.462 RESID 32 (A): H 7.786 7.786 7.718 0.068 RESID 33 (G): N 106.746 106.746 108.075 -1.329 RESID 33 (G): C 174.790 174.790 174.276 0.514 RESID 33 (G): CA 45.820 45.820 44.715 1.105 RESID 33 (G): H 7.964 7.964 8.350 -0.386 RESID 34 (S): N 115.541 115.541 117.475 -1.934 RESID 34 (S): HA 4.491 4.491 4.553 -0.062 RESID 34 (S): C 174.920 174.920 175.451 -0.531 RESID 34 (S): CA 58.730 58.730 58.639 0.091 RESID 34 (S): CB 63.798 63.798 64.109 -0.311 RESID 34 (S): H 8.049 8.049 8.068 -0.019 RESID 35 (V): N 121.887 121.887 126.189 -4.302 RESID 35 (V): CA 65.330 65.330 66.805 -1.475 RESID 35 (V): CB 29.330 29.330 30.189 -0.859 RESID 35 (V): H 8.332 8.332 8.899 -0.567 RESID 37 (S): N 113.762 113.762 113.794 -0.032 RESID 37 (S): CA 61.130 61.130 61.512 -0.382 RESID 37 (S): CB 62.789 62.789 62.919 -0.130 RESID 37 (S): H 7.924 7.924 8.090 -0.166 RESID 38 (L): N 124.450 124.450 121.853 2.597 RESID 38 (L): C 176.440 176.440 178.360 -1.920 RESID 38 (L): CA 57.360 57.360 57.871 -0.511 RESID 38 (L): CB 41.805 41.805 41.762 0.043 RESID 38 (L): H 8.108 8.108 7.515 0.593 RESID 39 (A): N 121.290 121.290 120.810 0.480 RESID 39 (A): CA 54.610 54.610 55.117 -0.507 RESID 39 (A): H 8.250 8.250 7.849 0.401 RESID 40 (A): N 120.070 120.070 119.622 0.448 RESID 40 (A): C 179.910 179.910 179.506 0.404 RESID 40 (A): CA 55.110 55.110 54.948 0.162 RESID 40 (A): CB 18.081 18.081 18.146 -0.065 RESID 40 (A): H 8.145 8.145 8.465 -0.320 RESID 41 (G): N 104.977 104.977 107.704 -2.727 RESID 41 (G): C 174.870 174.870 176.060 -1.190 RESID 41 (G): CA 46.925 46.925 46.850 0.075 RESID 41 (G): H 8.103 8.103 7.744 0.359 RESID 42 (L): N 122.431 122.431 122.835 -0.404 RESID 42 (L): CA 57.330 57.330 58.483 -1.153 RESID 42 (L): CB 41.805 41.805 42.012 -0.207 RESID 42 (L): H 7.796 7.796 7.912 -0.116 RESID 43 (L): N 119.483 119.483 119.995 -0.512 RESID 43 (L): C 179.910 179.910 179.075 0.835 RESID 43 (L): CA 57.770 57.770 58.928 -1.158 RESID 43 (L): CB 41.372 41.372 41.752 -0.380 RESID 43 (L): H 7.862 7.862 7.988 -0.126 RESID 44 (F): N 117.117 117.117 117.095 0.022 RESID 44 (F): HA 4.371 4.371 4.266 0.105 RESID 44 (F): C 178.530 178.530 178.311 0.219 RESID 44 (F): CA 60.150 60.150 61.128 -0.978 RESID 44 (F): CB 38.128 38.128 37.767 0.361 RESID 44 (F): H 8.343 8.343 8.619 -0.276 RESID 45 (G): N 107.605 107.605 108.716 -1.111 RESID 45 (G): C 176.400 176.400 175.976 0.424 RESID 45 (G): CA 46.750 46.750 47.435 -0.685 RESID 45 (G): H 8.150 8.150 8.000 0.150 RESID 46 (S): N 117.713 117.713 118.733 -1.020 RESID 46 (S): C 176.130 176.130 176.874 -0.744 RESID 46 (S): CA 61.240 61.240 61.334 -0.094 RESID 46 (S): CB 63.294 63.294 63.223 0.071 RESID 46 (S): H 7.942 7.942 7.855 0.087 RESID 47 (L): N 121.618 121.618 121.692 -0.074 RESID 47 (L): C 178.510 178.510 177.986 0.524 RESID 47 (L): CA 56.760 56.760 58.353 -1.593 RESID 47 (L): CB 41.156 41.156 41.661 -0.505 RESID 47 (L): H 7.910 7.910 8.003 -0.093 RESID 48 (A): N 121.557 121.557 120.668 0.889 RESID 48 (A): C 180.040 180.040 179.606 0.434 RESID 48 (A): CA 54.550 54.550 55.119 -0.569 RESID 48 (A): CB 18.081 18.081 18.072 0.009 RESID 48 (A): H 7.878 7.878 8.206 -0.328 RESID 49 (G): N 106.435 106.435 107.478 -1.043 RESID 49 (G): C 175.740 175.740 176.082 -0.342 RESID 49 (G): CA 46.280 46.280 47.022 -0.742 RESID 49 (G): H 8.085 8.085 8.136 -0.051 RESID 50 (L): N 121.230 121.230 122.789 -1.559 RESID 50 (L): C 178.390 178.390 180.408 -2.018 RESID 50 (L): CA 56.430 56.430 58.300 -1.870 RESID 50 (L): CB 41.661 41.661 41.244 0.417 RESID 50 (L): H 7.770 7.770 8.287 -0.517 RESID 51 (G): N 106.525 106.525 106.292 0.233 RESID 51 (G): C 174.820 174.820 175.626 -0.806 RESID 51 (G): CA 46.290 46.290 47.004 -0.714 RESID 51 (G): H 8.090 8.090 7.883 0.207 RESID 52 (A): N 122.773 122.773 124.338 -1.565 RESID 52 (A): HA 4.102 4.102 3.726 0.376 RESID 52 (A): C 178.320 178.320 176.605 1.715 RESID 52 (A): CA 53.420 53.420 53.309 0.111 RESID 52 (A): CB 18.442 18.442 18.732 -0.290 RESID 52 (A): H 7.819 7.819 7.756 0.063 RESID 53 (Y): N 118.481 118.481 113.699 4.782 RESID 53 (Y): C 176.390 176.390 174.222 2.168 RESID 53 (Y): CA 59.000 59.000 57.440 1.560 RESID 53 (Y): CB 38.344 38.344 37.649 0.695 RESID 53 (Y): H 7.794 7.794 7.840 -0.046 RESID 54 (Q): N 120.770 120.770 121.829 -1.059 RESID 54 (Q): CA 56.560 56.560 56.944 -0.384 RESID 54 (Q): CB 28.648 28.648 31.547 -2.899 RESID 54 (Q): H 8.033 8.033 8.560 -0.527 RESID 55 (L): N 121.847 121.847 119.816 2.031 RESID 55 (L): HA 4.170 4.170 4.499 -0.329 RESID 55 (L): C 177.790 177.790 175.164 2.626 RESID 55 (L): CA 56.010 56.010 55.764 0.246 RESID 55 (L): CB 41.805 41.805 43.206 -1.401 RESID 55 (L): H 8.018 8.018 8.009 0.009 RESID 56 (S): N 113.937 113.937 115.919 -1.982 RESID 56 (S): C 174.710 174.710 172.352 2.358 RESID 56 (S): CA 59.050 59.050 58.838 0.212 RESID 56 (S): CB 63.554 63.554 63.807 -0.253 RESID 56 (S): H 7.892 7.892 8.699 -0.807 RESID 57 (Q): N 120.154 120.154 121.232 -1.078 RESID 57 (Q): HA 4.243 4.243 4.384 -0.141 RESID 57 (Q): C 175.760 175.760 173.570 2.190 RESID 57 (Q): CA 55.650 55.650 56.367 -0.717 RESID 57 (Q): CB 29.548 29.548 29.808 -0.260 RESID 57 (Q): H 7.625 7.625 7.968 -0.343 RESID 58 (D): N 120.090 120.090 122.311 -2.221 RESID 58 (D): CA 52.000 52.000 54.794 -2.794 RESID 58 (D): H 8.000 8.000 8.417 -0.417 RESID 59 (P): C 177.890 177.890 178.406 -0.516 RESID 60 (R): N 117.806 117.806 119.145 -1.339 RESID 60 (R): C 178.330 178.330 178.322 0.008 RESID 60 (R): CA 58.895 58.895 60.160 -1.265 RESID 60 (R): CB 29.202 29.202 29.716 -0.514 RESID 60 (R): H 8.402 8.402 8.640 -0.238 RESID 61 (N): N 116.920 116.920 116.929 -0.009 RESID 61 (N): CA 55.300 55.300 55.983 -0.683 RESID 61 (N): CB 38.067 38.067 37.348 0.719 RESID 61 (N): H 7.930 7.930 8.310 -0.380 RESID 62 (V): N 120.795 120.795 120.937 -0.142 RESID 62 (V): CA 65.927 65.927 66.650 -0.723 RESID 62 (V): CB 30.994 30.994 31.433 -0.439 RESID 62 (V): H 7.783 7.783 7.417 0.366 RESID 63 (W): N 120.550 120.550 120.731 -0.181 RESID 63 (W): HA 4.417 4.417 4.165 0.252 RESID 63 (W): C 177.850 177.850 177.908 -0.058 RESID 63 (W): CA 60.130 60.130 60.308 -0.178 RESID 63 (W): CB 29.313 29.313 29.289 0.024 RESID 63 (W): H 7.760 7.760 8.144 -0.384 RESID 64 (V): N 117.896 117.896 118.244 -0.348 RESID 64 (V): C 179.270 179.270 178.347 0.923 RESID 64 (V): CA 66.530 66.530 66.289 0.241 RESID 64 (V): CB 31.308 31.308 30.465 0.844 RESID 64 (V): H 7.905 7.905 7.610 0.295 RESID 65 (F): N 122.086 122.086 118.196 3.890 RESID 65 (F): HA 4.225 4.225 4.380 -0.155 RESID 65 (F): C 177.760 177.760 178.077 -0.317 RESID 65 (F): CA 61.290 61.290 59.264 2.026 RESID 65 (F): CB 38.560 38.560 37.350 1.210 RESID 65 (F): H 7.857 7.857 7.860 -0.003 RESID 66 (L): N 121.304 121.304 122.428 -1.124 RESID 66 (L): C 179.060 179.060 178.760 0.300 RESID 66 (L): CA 57.800 57.800 58.440 -0.640 RESID 66 (L): CB 41.300 41.300 41.900 -0.600 RESID 66 (L): H 8.326 8.326 8.183 0.143 RESID 67 (A): N 120.420 120.420 119.871 0.549 RESID 67 (A): HA 4.396 4.396 4.020 0.376 RESID 67 (A): C 180.180 180.180 179.249 0.931 RESID 67 (A): CA 54.590 54.590 55.060 -0.470 RESID 67 (A): H 8.283 8.283 8.021 0.262 RESID 68 (T): N 111.152 111.152 115.655 -4.503 RESID 68 (T): C 175.830 175.830 176.623 -0.793 RESID 68 (T): CA 64.159 64.159 67.416 -3.257 RESID 68 (T): CB 69.711 69.711 68.540 1.171 RESID 68 (T): H 7.951 7.951 7.951 -0.000 RESID 69 (S): N 117.883 117.883 116.165 1.718 RESID 69 (S): C 176.000 176.000 176.939 -0.939 RESID 69 (S): CA 60.730 60.730 61.258 -0.528 RESID 69 (S): H 7.839 7.839 8.074 -0.235 RESID 70 (G): N 111.078 111.078 109.512 1.566 RESID 70 (G): C 175.830 175.830 176.286 -0.456 RESID 70 (G): CA 46.710 46.710 47.494 -0.784 RESID 70 (G): H 8.269 8.269 8.118 0.151 RESID 71 (T): N 117.727 117.727 119.407 -1.680 RESID 71 (T): C 176.110 176.110 176.457 -0.347 RESID 71 (T): CA 66.178 66.178 66.301 -0.123 RESID 71 (T): CB 68.630 68.630 68.941 -0.311 RESID 71 (T): H 7.823 7.823 7.931 -0.108 RESID 72 (L): N 121.422 121.422 121.497 -0.075 RESID 72 (L): C 178.620 178.620 178.881 -0.261 RESID 72 (L): CA 57.690 57.690 58.312 -0.623 RESID 72 (L): H 7.846 7.846 8.193 -0.347 RESID 73 (A): N 121.160 121.160 118.692 2.468 RESID 73 (A): C 180.440 180.440 180.293 0.147 RESID 73 (A): CA 55.180 55.180 53.684 1.496 RESID 73 (A): CB 17.865 17.865 19.238 -1.373 RESID 73 (A): H 8.050 8.050 8.443 -0.393 RESID 74 (G): N 106.017 106.017 109.421 -3.404 RESID 74 (G): CA 47.010 47.010 46.927 0.083 RESID 74 (G): H 8.132 8.132 7.899 0.233 RESID 75 (I): N 122.030 122.030 120.297 1.733 RESID 75 (I): C 178.530 178.530 175.945 2.585 RESID 75 (I): CA 64.730 64.730 63.536 1.194 RESID 75 (I): CB 37.767 37.767 38.674 -0.907 RESID 75 (I): H 7.930 7.930 8.004 -0.074 RESID 76 (M): N 117.920 117.920 114.211 3.709 RESID 76 (M): CA 57.810 57.810 55.243 2.567 RESID 76 (M): H 8.140 8.140 7.737 0.403 RESID 77 (G): N 109.118 109.118 107.458 1.660 RESID 77 (G): CA 45.771 45.771 44.722 1.049 RESID 77 (G): H 7.920 7.920 8.353 -0.433 RESID 78 (M): N 119.220 119.220 121.261 -2.041 RESID 78 (M): CA 55.810 55.810 56.200 -0.390 RESID 78 (M): H 7.950 7.950 7.746 0.204 RESID 79 (R): N 120.090 120.090 118.596 1.494 RESID 79 (R): CA 52.000 52.000 56.243 -4.243 RESID 79 (R): H 8.000 8.000 7.155 0.845 RESID 81 (Y): C 176.310 176.310 175.475 0.835 RESID 82 (H): N 118.270 118.270 119.849 -1.579 RESID 82 (H): C 174.940 174.940 174.341 0.599 RESID 82 (H): CA 55.850 55.850 56.267 -0.417 RESID 82 (H): H 8.130 8.130 8.258 -0.128 RESID 83 (S): N 115.818 115.818 116.068 -0.250 RESID 83 (S): C 175.470 175.470 173.931 1.539 RESID 83 (S): CA 59.430 59.430 58.242 1.188 RESID 83 (S): CB 63.870 63.870 63.729 0.141 RESID 83 (S): H 8.007 8.007 8.250 -0.243 RESID 84 (G): N 110.518 110.518 109.699 0.819 RESID 84 (G): C 174.740 174.740 174.291 0.449 RESID 84 (G): CA 45.930 45.930 44.650 1.280 RESID 84 (G): H 8.099 8.099 8.086 0.013 RESID 85 (K): N 120.088 120.088 120.740 -0.652 RESID 85 (K): CA 56.443 56.443 56.863 -0.420 RESID 85 (K): CB 32.359 32.359 31.766 0.593 RESID 85 (K): H 7.810 7.810 8.499 -0.689 RESID 86 (F): N 118.766 118.766 118.904 -0.138 RESID 86 (F): CA 57.810 57.810 56.416 1.394 RESID 86 (F): CB 39.281 39.281 40.784 -1.503 RESID 86 (F): H 7.911 7.911 7.899 0.012 RESID 87 (M): N 120.600 120.600 118.101 2.499 RESID 87 (M): CA 53.150 53.150 55.222 -2.072 RESID 87 (M): H 7.670 7.670 8.460 -0.790 RESID 88 (P): C 176.820 176.820 177.745 -0.925 RESID 89 (A): N 124.300 124.300 122.062 2.238 RESID 89 (A): C 179.480 179.480 177.565 1.915 RESID 89 (A): CA 53.390 53.390 53.688 -0.298 RESID 89 (A): CB 18.802 18.802 18.467 0.335 RESID 89 (A): H 8.302 8.302 7.906 0.396 RESID 90 (G): N 107.011 107.011 105.909 1.102 RESID 90 (G): C 174.920 174.920 174.678 0.242 RESID 90 (G): CA 45.880 45.880 44.398 1.482 RESID 90 (G): H 8.341 8.341 7.540 0.801 RESID 91 (L): N 120.873 120.873 124.260 -3.387 RESID 91 (L): C 177.250 177.250 178.425 -1.175 RESID 91 (L): CA 56.100 56.100 58.134 -2.034 RESID 91 (L): CB 42.094 42.094 41.837 0.258 RESID 91 (L): H 7.732 7.732 8.529 -0.797 RESID 92 (I): N 118.245 118.245 118.493 -0.248 RESID 92 (I): C 177.130 177.130 177.731 -0.601 RESID 92 (I): CA 60.914 60.914 64.661 -3.747 RESID 92 (I): CB 38.128 38.128 36.495 1.633 RESID 92 (I): H 7.668 7.668 8.332 -0.664 RESID 93 (A): N 127.523 127.523 121.732 5.791 RESID 93 (A): C 179.370 179.370 179.849 -0.479 RESID 93 (A): CA 52.838 52.838 55.299 -2.461 RESID 93 (A): CB 19.019 19.019 18.152 0.866 RESID 93 (A): H 8.110 8.110 8.349 -0.239 RESID 94 (G): N 109.013 109.013 106.885 2.128 RESID 94 (G): C 175.290 175.290 175.886 -0.596 RESID 94 (G): CA 45.420 45.420 46.897 -1.477 RESID 94 (G): H 8.180 8.180 7.910 0.270 RESID 95 (A): N 123.130 123.130 124.264 -1.134 RESID 95 (A): C 180.040 180.040 179.808 0.232 RESID 95 (A): H 8.230 8.230 8.039 0.191 RESID 96 (S): N 114.606 114.606 115.066 -0.460 RESID 96 (S): C 176.140 176.140 176.786 -0.646 RESID 96 (S): H 7.915 7.915 8.316 -0.401 RESID 97 (L): N 122.651 122.651 122.943 -0.292 RESID 97 (L): C 179.140 179.140 178.040 1.100 RESID 97 (L): H 8.066 8.066 7.994 0.072 RESID 99 (M): N 118.381 118.381 118.707 -0.326 RESID 99 (M): C 178.830 178.830 178.497 0.333 RESID 99 (M): CA 58.730 58.730 59.788 -1.058 RESID 99 (M): H 7.682 7.682 8.133 -0.451 RESID 100 (V): N 118.713 118.713 119.201 -0.488 RESID 100 (V): C 177.930 177.930 177.315 0.615 RESID 100 (V): CA 66.230 66.230 66.688 -0.458 RESID 100 (V): H 7.821 7.821 8.148 -0.327 RESID 101 (A): N 122.160 122.160 121.467 0.693 RESID 101 (A): C 180.470 180.470 179.331 1.139 RESID 101 (A): CA 55.340 55.340 55.372 -0.032 RESID 101 (A): H 8.110 8.110 8.034 0.076 RESID 102 (K): N 120.260 120.260 118.829 1.431 RESID 102 (K): C 177.490 177.490 178.947 -1.457 RESID 102 (K): CA 57.490 57.490 59.452 -1.962 RESID 102 (K): H 7.870 7.870 7.735 0.135 RESID 103 (V): N 120.410 120.410 117.965 2.445 RESID 103 (V): C 176.240 176.240 177.905 -1.665 RESID 103 (V): CA 65.720 65.720 66.099 -0.379 RESID 103 (V): H 7.990 7.990 7.996 -0.006 RESID 104 (G): N 108.926 108.926 106.986 1.940 RESID 104 (G): C 175.150 175.150 175.040 0.110 RESID 104 (G): CA 47.650 47.650 45.870 1.780 RESID 104 (G): H 8.477 8.477 7.883 0.594 RESID 105 (V): N 119.350 119.350 121.059 -1.709 RESID 105 (V): C 178.390 178.390 176.041 2.349 RESID 105 (V): CA 66.140 66.140 64.066 2.074 RESID 105 (V): H 8.310 8.310 7.894 0.416 RESID 106 (S): N 115.964 115.964 122.424 -6.460 RESID 106 (S): C 177.250 177.250 173.664 3.586 RESID 106 (S): CA 61.130 61.130 59.032 2.098 RESID 106 (S): H 7.815 7.815 8.587 -0.772 RESID 107 (M): N 120.190 120.190 124.694 -4.504 RESID 107 (M): C 177.190 177.190 174.548 2.642 RESID 107 (M): CA 57.450 57.450 55.748 1.702 RESID 107 (M): H 7.820 7.820 8.077 -0.257 RESID 108 (F): N 117.325 117.325 120.410 -3.085 RESID 108 (F): C 175.740 175.740 173.808 1.932 RESID 108 (F): CA 58.870 58.870 58.718 0.152 RESID 108 (F): H 7.735 7.735 8.481 -0.746 RESID 109 (N): N 118.878 118.878 119.506 -0.628 RESID 109 (N): C 174.830 174.830 174.113 0.717 RESID 109 (N): CA 53.060 53.060 52.479 0.581 RESID 109 (N): CB 39.065 39.065 40.660 -1.595 RESID 109 (N): H 7.907 7.907 8.491 -0.584 RESID 110 (R): N 122.870 122.870 122.376 0.494 RESID 110 (R): CA 54.150 54.150 55.548 -1.398 RESID 110 (R): H 7.894 7.894 8.626 -0.732 RESID 111 (P): C 176.590 176.590 176.483 0.107 N HA C CA CB H RESID 3 (D): 1.373 -0.339 2.050 0.510 -0.582 0.065 RESID 4 (T): -2.060 0.588 1.750 -0.159 -0.213 -0.059 RESID 5 (S): -0.123 -0.042 0.260 0.153 -0.270 -0.223 RESID 6 (S): -7.770 0.121 0.147 -0.518 1.552 -0.750 RESID 7 (V): -1.514 ----- 0.591 -2.348 1.887 -0.770 RESID 8 (V): -1.156 ----- ----- -2.456 ----- -0.404 RESID 9 (P): ----- ----- 0.938 1.624 ----- ----- RESID 10 (L): 0.081 ----- -0.178 -1.947 0.711 -0.719 RESID 11 (H): -0.436 0.317 -2.760 -3.913 -1.444 -0.202 RESID 12 (W): ----- ----- -0.735 ----- ----- ----- RESID 13 (F): 1.197 0.053 -0.627 -2.309 -0.469 -0.841 RESID 14 (G): 0.729 ----- -0.009 -0.271 ----- -0.415 RESID 15 (F): -0.692 0.160 -0.278 -1.198 -0.036 -0.540 RESID 16 (G): 0.025 ----- -0.878 0.134 ----- -0.481 RESID 17 (Y): -1.749 ----- -0.093 0.198 -0.194 -0.026 RESID 18 (A): 0.560 -0.178 -0.573 -0.025 -0.160 -0.421 RESID 19 (A): -0.723 ----- ----- 0.421 -0.679 -0.086 RESID 20 (L): -0.487 ----- ----- -6.218 ----- 0.216 RESID 21 (V): -1.247 ----- 1.500 -0.665 -0.315 -0.153 RESID 22 (A): 1.586 0.164 0.084 -1.369 0.527 -0.400 RESID 23 (S): -2.594 -0.007 -0.950 -2.607 0.752 -0.537 RESID 24 (G): 1.507 ----- 0.490 -0.335 ----- -0.527 RESID 25 (G): -0.620 ----- -0.895 -0.758 ----- 0.234 RESID 26 (I): -3.454 ----- -0.965 0.017 0.389 -0.256 RESID 27 (I): 2.395 ----- 0.618 -0.659 0.134 -0.400 RESID 28 (G): -0.987 ----- -0.039 0.195 ----- 0.509 RESID 29 (Y): -0.465 ----- -1.187 -0.463 0.075 -0.400 RESID 30 (V): 2.905 ----- 0.537 -0.453 -0.421 -0.565 RESID 31 (K): 3.567 ----- 2.040 -0.389 0.557 0.585 RESID 32 (A): 1.372 -0.161 2.580 1.251 -1.462 0.068 RESID 33 (G): -1.329 ----- 0.514 1.105 ----- -0.386 RESID 34 (S): -1.934 -0.062 -0.531 0.091 -0.311 -0.019 RESID 35 (V): -4.302 ----- ----- -1.475 -0.859 -0.567 RESID 37 (S): -0.032 ----- ----- -0.382 -0.130 -0.166 RESID 38 (L): 2.597 ----- -1.920 -0.511 0.043 0.593 RESID 39 (A): 0.480 ----- ----- -0.507 ----- 0.401 RESID 40 (A): 0.448 ----- 0.404 0.162 -0.065 -0.320 RESID 41 (G): -2.727 ----- -1.190 0.075 ----- 0.359 RESID 42 (L): -0.404 ----- ----- -1.153 -0.207 -0.116 RESID 43 (L): -0.512 ----- 0.835 -1.158 -0.380 -0.126 RESID 44 (F): 0.022 0.105 0.219 -0.978 0.361 -0.276 RESID 45 (G): -1.111 ----- 0.424 -0.685 ----- 0.150 RESID 46 (S): -1.020 ----- -0.744 -0.094 0.071 0.087 RESID 47 (L): -0.074 ----- 0.524 -1.593 -0.505 -0.093 RESID 48 (A): 0.889 ----- 0.434 -0.569 0.009 -0.328 RESID 49 (G): -1.043 ----- -0.342 -0.742 ----- -0.051 RESID 50 (L): -1.559 ----- -2.018 -1.870 0.417 -0.517 RESID 51 (G): 0.233 ----- -0.806 -0.714 ----- 0.207 RESID 52 (A): -1.565 0.376 1.715 0.111 -0.290 0.063 RESID 53 (Y): 4.782 ----- 2.168 1.560 0.695 -0.046 RESID 54 (Q): -1.059 ----- ----- -0.384 -2.899 -0.527 RESID 55 (L): 2.031 -0.329 2.626 0.246 -1.401 0.009 RESID 56 (S): -1.982 ----- 2.358 0.212 -0.253 -0.807 RESID 57 (Q): -1.078 -0.141 2.190 -0.717 -0.260 -0.343 RESID 58 (D): -2.221 ----- ----- -2.794 ----- -0.417 RESID 59 (P): ----- ----- -0.516 ----- ----- ----- RESID 60 (R): -1.339 ----- 0.008 -1.265 -0.514 -0.238 RESID 61 (N): -0.009 ----- ----- -0.683 0.719 -0.380 RESID 62 (V): -0.142 ----- ----- -0.723 -0.439 0.366 RESID 63 (W): -0.181 0.252 -0.058 -0.178 0.024 -0.384 RESID 64 (V): -0.348 ----- 0.923 0.241 0.844 0.295 RESID 65 (F): 3.890 -0.155 -0.317 2.026 1.210 -0.003 RESID 66 (L): -1.124 ----- 0.300 -0.640 -0.600 0.143 RESID 67 (A): 0.549 0.376 0.931 -0.470 ----- 0.262 RESID 68 (T): -4.503 ----- -0.793 -3.257 1.171 -0.000 RESID 69 (S): 1.718 ----- -0.939 -0.528 ----- -0.235 RESID 70 (G): 1.566 ----- -0.456 -0.784 ----- 0.151 RESID 71 (T): -1.680 ----- -0.347 -0.123 -0.311 -0.108 RESID 72 (L): -0.075 ----- -0.261 -0.623 ----- -0.347 RESID 73 (A): 2.468 ----- 0.147 1.496 -1.373 -0.393 RESID 74 (G): -3.404 ----- ----- 0.083 ----- 0.233 RESID 75 (I): 1.733 ----- 2.585 1.194 -0.907 -0.074 RESID 76 (M): 3.709 ----- ----- 2.567 ----- 0.403 RESID 77 (G): 1.660 ----- ----- 1.049 ----- -0.433 RESID 78 (M): -2.041 ----- ----- -0.390 ----- 0.204 RESID 79 (R): 1.494 ----- ----- -4.243 ----- 0.845 RESID 81 (Y): ----- ----- 0.835 ----- ----- ----- RESID 82 (H): -1.579 ----- 0.599 -0.417 ----- -0.128 RESID 83 (S): -0.250 ----- 1.539 1.188 0.141 -0.243 RESID 84 (G): 0.819 ----- 0.449 1.280 ----- 0.013 RESID 85 (K): -0.652 ----- ----- -0.420 0.593 -0.689 RESID 86 (F): -0.138 ----- ----- 1.394 -1.503 0.012 RESID 87 (M): 2.499 ----- ----- -2.072 ----- -0.790 RESID 88 (P): ----- ----- -0.925 ----- ----- ----- RESID 89 (A): 2.238 ----- 1.915 -0.298 0.335 0.396 RESID 90 (G): 1.102 ----- 0.242 1.482 ----- 0.801 RESID 91 (L): -3.387 ----- -1.175 -2.034 0.258 -0.797 RESID 92 (I): -0.248 ----- -0.601 -3.747 1.633 -0.664 RESID 93 (A): 5.791 ----- -0.479 -2.461 0.866 -0.239 RESID 94 (G): 2.128 ----- -0.596 -1.477 ----- 0.270 RESID 95 (A): -1.134 ----- 0.232 ----- ----- 0.191 RESID 96 (S): -0.460 ----- -0.646 ----- ----- -0.401 RESID 97 (L): -0.292 ----- 1.100 ----- ----- 0.072 RESID 99 (M): -0.326 ----- 0.333 -1.058 ----- -0.451 RESID 100 (V): -0.488 ----- 0.615 -0.458 ----- -0.327 RESID 101 (A): 0.693 ----- 1.139 -0.032 ----- 0.076 RESID 102 (K): 1.431 ----- -1.457 -1.962 ----- 0.135 RESID 103 (V): 2.445 ----- -1.665 -0.379 ----- -0.006 RESID 104 (G): 1.940 ----- 0.110 1.780 ----- 0.594 RESID 105 (V): -1.709 ----- 2.349 2.074 ----- 0.416 RESID 106 (S): -6.460 ----- 3.586 2.098 ----- -0.772 RESID 107 (M): -4.504 ----- 2.642 1.702 ----- -0.257 RESID 108 (F): -3.085 ----- 1.932 0.152 ----- -0.746 RESID 109 (N): -0.628 ----- 0.717 0.581 -1.595 -0.584 RESID 110 (R): 0.494 ----- ----- -1.398 ----- -0.732 RESID 111 (P): ----- ----- 0.107 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.155 ppm Count: 100 Average Difference: 0.211 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 35 Average Difference: -0.094 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 87 Average Difference: -0.293 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 98 Average Difference: 0.480 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 58 Average Difference: 0.087 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 100 Average Difference: 0.153 +/- 0.388 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.074 2.096 RESID 3 (D): N 120.369 120.369 121.110 -0.741 RESID 3 (D): HA 4.150 4.150 4.787 -0.637 RESID 3 (D): C 176.980 176.980 175.939 1.041 RESID 3 (D): CA 54.837 54.837 53.634 1.203 RESID 3 (D): CB 40.796 40.796 40.962 -0.166 RESID 3 (D): H 8.275 8.275 7.975 0.300 RESID 4 (T): N 114.220 114.220 117.537 -3.317 RESID 4 (T): HA 4.636 4.636 3.954 0.682 RESID 4 (T): C 175.530 175.530 174.758 0.772 RESID 4 (T): CA 62.790 62.790 62.831 -0.041 RESID 4 (T): CB 69.134 69.134 69.437 -0.303 RESID 4 (T): H 7.990 7.990 8.553 -0.563 RESID 5 (S): N 117.664 117.664 117.477 0.187 RESID 5 (S): HA 4.296 4.296 4.324 -0.028 RESID 5 (S): C 175.200 175.200 175.199 0.001 RESID 5 (S): CA 59.443 59.443 59.664 -0.221 RESID 5 (S): CB 63.438 63.438 63.725 -0.287 RESID 5 (S): H 8.255 8.255 8.526 -0.271 RESID 6 (S): N 117.093 117.093 119.550 -2.457 RESID 6 (S): HA 4.317 4.317 4.370 -0.053 RESID 6 (S): C 174.770 174.770 173.832 0.938 RESID 6 (S): CA 58.737 58.737 58.151 0.586 RESID 6 (S): CB 63.656 63.656 61.614 2.042 RESID 6 (S): H 8.050 8.050 8.772 -0.722 RESID 7 (V): N 119.995 119.995 117.890 2.105 RESID 7 (V): C 176.150 176.150 174.290 1.860 RESID 7 (V): CA 62.743 62.743 63.379 -0.636 RESID 7 (V): CB 32.215 32.215 30.446 1.769 RESID 7 (V): H 7.775 7.775 7.866 -0.091 RESID 8 (V): N 121.090 121.090 117.507 3.583 RESID 8 (V): CA 60.910 60.910 59.263 1.647 RESID 8 (V): H 7.730 7.730 7.601 0.129 RESID 9 (P): C 178.410 178.410 177.762 0.648 RESID 9 (P): CA 63.510 63.510 62.010 1.500 RESID 10 (L): N 121.410 121.410 122.514 -1.104 RESID 10 (L): C 178.910 178.910 178.914 -0.004 RESID 10 (L): CA 56.850 56.850 59.230 -2.380 RESID 10 (L): CB 41.445 41.445 41.284 0.161 RESID 10 (L): H 7.930 7.930 8.426 -0.496 RESID 11 (H): N 116.900 116.900 117.039 -0.139 RESID 11 (H): HA 4.631 4.631 4.351 0.280 RESID 11 (H): C 174.990 174.990 178.098 -3.108 RESID 11 (H): CA 57.000 57.000 59.396 -2.396 RESID 11 (H): CB 27.960 27.960 29.526 -1.566 RESID 11 (H): H 8.384 8.384 8.248 0.136 RESID 12 (W): C 177.660 177.660 179.014 -1.354 RESID 13 (F): N 119.238 119.238 119.115 0.123 RESID 13 (F): HA 4.288 4.288 4.138 0.150 RESID 13 (F): C 177.410 177.410 178.129 -0.719 RESID 13 (F): CA 60.698 60.698 62.556 -1.858 RESID 13 (F): CB 38.344 38.344 38.864 -0.520 RESID 13 (F): H 7.883 7.883 8.765 -0.882 RESID 14 (G): N 107.209 107.209 106.308 0.901 RESID 14 (G): C 176.220 176.220 176.176 0.044 RESID 14 (G): CA 47.080 47.080 47.336 -0.256 RESID 14 (G): H 7.911 7.911 8.525 -0.614 RESID 15 (F): N 121.880 121.880 123.372 -1.492 RESID 15 (F): HA 4.413 4.413 4.483 -0.070 RESID 15 (F): C 177.840 177.840 177.881 -0.041 RESID 15 (F): CA 60.090 60.090 59.310 0.780 RESID 15 (F): CB 38.849 38.849 39.111 -0.262 RESID 15 (F): H 7.900 7.900 8.506 -0.606 RESID 16 (G): N 107.640 107.640 107.644 -0.004 RESID 16 (G): C 174.910 174.910 175.721 -0.811 RESID 16 (G): CA 47.330 47.330 47.212 0.117 RESID 16 (G): H 8.320 8.320 8.823 -0.503 RESID 17 (Y): N 121.804 121.804 123.225 -1.421 RESID 17 (Y): C 177.120 177.120 176.877 0.243 RESID 17 (Y): CA 61.670 61.670 61.046 0.624 RESID 17 (Y): CB 38.401 38.401 38.489 -0.088 RESID 17 (Y): H 8.365 8.365 8.221 0.144 RESID 18 (A): N 120.785 120.785 121.152 -0.367 RESID 18 (A): HA 3.883 3.883 3.944 -0.061 RESID 18 (A): C 178.790 178.790 179.232 -0.442 RESID 18 (A): CA 55.040 55.040 54.988 0.052 RESID 18 (A): CB 17.721 17.721 18.025 -0.304 RESID 18 (A): H 7.949 7.949 8.411 -0.462 RESID 19 (A): N 120.210 120.210 120.678 -0.468 RESID 19 (A): CA 54.850 54.850 54.428 0.422 RESID 19 (A): CB 17.721 17.721 18.434 -0.713 RESID 19 (A): H 7.870 7.870 8.392 -0.522 RESID 20 (L): N 120.090 120.090 120.967 -0.877 RESID 20 (L): CA 52.000 52.000 58.123 -6.123 RESID 20 (L): H 8.000 8.000 7.701 0.299 RESID 21 (V): N 118.299 118.299 116.550 1.749 RESID 21 (V): C 178.920 178.920 177.761 1.159 RESID 21 (V): CA 65.620 65.620 66.205 -0.585 RESID 21 (V): CB 31.277 31.277 31.116 0.161 RESID 21 (V): H 7.947 7.947 7.976 -0.029 RESID 22 (A): N 122.600 122.600 121.900 0.700 RESID 22 (A): HA 4.173 4.173 3.970 0.203 RESID 22 (A): C 179.540 179.540 179.484 0.056 RESID 22 (A): CA 54.208 54.208 55.323 -1.115 RESID 22 (A): CB 18.442 18.442 17.928 0.514 RESID 22 (A): H 7.819 7.819 8.235 -0.416 RESID 23 (S): N 113.502 113.502 116.056 -2.554 RESID 23 (S): HA 4.015 4.015 3.997 0.018 RESID 23 (S): C 175.890 175.890 176.945 -1.055 RESID 23 (S): CA 60.490 60.490 62.528 -2.038 RESID 23 (S): CB 63.510 63.510 62.554 0.956 RESID 23 (S): H 7.826 7.826 8.334 -0.508 RESID 24 (G): N 109.939 109.939 107.907 2.032 RESID 24 (G): C 176.180 176.180 175.566 0.614 RESID 24 (G): CA 46.650 46.650 46.767 -0.117 RESID 24 (G): H 7.985 7.985 8.410 -0.425 RESID 25 (G): N 109.396 109.396 110.207 -0.811 RESID 25 (G): C 175.330 175.330 176.067 -0.737 RESID 25 (G): CA 46.170 46.170 46.694 -0.525 RESID 25 (G): H 8.235 8.235 7.778 0.457 RESID 26 (I): N 120.211 120.211 123.266 -3.055 RESID 26 (I): C 177.400 177.400 178.166 -0.766 RESID 26 (I): CA 63.830 63.830 65.414 -1.584 RESID 26 (I): CB 37.839 37.839 38.161 -0.322 RESID 26 (I): H 7.998 7.998 8.063 -0.065 RESID 27 (I): N 120.051 120.051 118.818 1.233 RESID 27 (I): C 177.900 177.900 177.757 0.143 RESID 27 (I): CA 63.850 63.850 64.989 -1.139 RESID 27 (I): CB 36.830 36.830 36.998 -0.168 RESID 27 (I): H 7.998 7.998 8.643 -0.645 RESID 28 (G): N 107.531 107.531 107.630 -0.099 RESID 28 (G): C 176.120 176.120 176.309 -0.189 RESID 28 (G): CA 46.800 46.800 46.479 0.321 RESID 28 (G): H 7.983 7.983 7.457 0.526 RESID 29 (Y): N 120.900 120.900 121.340 -0.440 RESID 29 (Y): C 176.530 176.530 177.847 -1.317 RESID 29 (Y): CA 60.730 60.730 61.388 -0.658 RESID 29 (Y): CB 38.488 38.488 38.511 -0.023 RESID 29 (Y): H 7.726 7.726 7.995 -0.269 RESID 30 (V): N 117.958 117.958 115.016 2.942 RESID 30 (V): C 177.600 177.600 176.933 0.667 RESID 30 (V): CA 64.375 64.375 64.352 0.023 RESID 30 (V): CB 31.421 31.421 32.555 -1.134 RESID 30 (V): H 7.849 7.849 8.395 -0.546 RESID 31 (K): N 120.116 120.116 116.278 3.838 RESID 31 (K): C 177.090 177.090 174.807 2.283 RESID 31 (K): CA 57.770 57.770 57.955 -0.185 RESID 31 (K): CB 32.215 32.215 31.792 0.423 RESID 31 (K): H 8.072 8.072 7.715 0.357 RESID 32 (A): N 122.082 122.082 119.438 2.644 RESID 32 (A): HA 4.241 4.241 4.375 -0.134 RESID 32 (A): C 178.780 178.780 176.116 2.664 RESID 32 (A): CA 53.260 53.260 51.997 1.263 RESID 32 (A): CB 18.730 18.730 19.060 -0.330 RESID 32 (A): H 7.786 7.786 7.631 0.155 RESID 33 (G): N 106.746 106.746 105.840 0.906 RESID 33 (G): C 174.790 174.790 174.161 0.629 RESID 33 (G): CA 45.820 45.820 45.226 0.594 RESID 33 (G): H 7.964 7.964 8.289 -0.325 RESID 34 (S): N 115.541 115.541 116.243 -0.702 RESID 34 (S): HA 4.491 4.491 4.262 0.229 RESID 34 (S): C 174.920 174.920 175.328 -0.408 RESID 34 (S): CA 58.730 58.730 58.989 -0.259 RESID 34 (S): CB 63.798 63.798 63.712 0.086 RESID 34 (S): H 8.049 8.049 7.959 0.090 RESID 35 (V): N 121.887 121.887 126.602 -4.715 RESID 35 (V): CA 65.330 65.330 66.896 -1.566 RESID 35 (V): CB 29.330 29.330 30.329 -0.999 RESID 35 (V): H 8.332 8.332 8.722 -0.390 RESID 37 (S): N 113.762 113.762 113.405 0.357 RESID 37 (S): CA 61.130 61.130 61.828 -0.698 RESID 37 (S): CB 62.789 62.789 63.004 -0.215 RESID 37 (S): H 7.924 7.924 8.152 -0.228 RESID 38 (L): N 124.450 124.450 121.478 2.972 RESID 38 (L): C 176.440 176.440 178.427 -1.987 RESID 38 (L): CA 57.360 57.360 57.400 -0.040 RESID 38 (L): CB 41.805 41.805 41.040 0.765 RESID 38 (L): H 8.108 8.108 7.525 0.583 RESID 39 (A): N 121.290 121.290 120.888 0.402 RESID 39 (A): CA 54.610 54.610 55.129 -0.519 RESID 39 (A): H 8.250 8.250 7.741 0.509 RESID 40 (A): N 120.070 120.070 119.289 0.781 RESID 40 (A): C 179.910 179.910 179.696 0.214 RESID 40 (A): CA 55.110 55.110 54.731 0.379 RESID 40 (A): CB 18.081 18.081 18.343 -0.262 RESID 40 (A): H 8.145 8.145 8.472 -0.327 RESID 41 (G): N 104.977 104.977 107.879 -2.902 RESID 41 (G): C 174.870 174.870 175.795 -0.925 RESID 41 (G): CA 46.925 46.925 46.737 0.188 RESID 41 (G): H 8.103 8.103 7.789 0.314 RESID 42 (L): N 122.431 122.431 122.564 -0.133 RESID 42 (L): CA 57.330 57.330 57.993 -0.663 RESID 42 (L): CB 41.805 41.805 42.178 -0.373 RESID 42 (L): H 7.796 7.796 7.876 -0.080 RESID 43 (L): N 119.483 119.483 120.772 -1.289 RESID 43 (L): C 179.910 179.910 178.607 1.303 RESID 43 (L): CA 57.770 57.770 58.366 -0.596 RESID 43 (L): CB 41.372 41.372 41.878 -0.506 RESID 43 (L): H 7.862 7.862 8.014 -0.152 RESID 44 (F): N 117.117 117.117 118.095 -0.978 RESID 44 (F): HA 4.371 4.371 4.217 0.154 RESID 44 (F): C 178.530 178.530 177.696 0.834 RESID 44 (F): CA 60.150 60.150 60.842 -0.692 RESID 44 (F): CB 38.128 38.128 38.925 -0.797 RESID 44 (F): H 8.343 8.343 8.499 -0.156 RESID 45 (G): N 107.605 107.605 107.901 -0.296 RESID 45 (G): C 176.400 176.400 175.477 0.923 RESID 45 (G): CA 46.750 46.750 47.396 -0.646 RESID 45 (G): H 8.150 8.150 7.991 0.159 RESID 46 (S): N 117.713 117.713 118.178 -0.465 RESID 46 (S): C 176.130 176.130 176.879 -0.749 RESID 46 (S): CA 61.240 61.240 61.065 0.175 RESID 46 (S): CB 63.294 63.294 63.157 0.136 RESID 46 (S): H 7.942 7.942 7.913 0.029 RESID 47 (L): N 121.618 121.618 122.827 -1.209 RESID 47 (L): C 178.510 178.510 177.604 0.906 RESID 47 (L): CA 56.760 56.760 57.869 -1.109 RESID 47 (L): CB 41.156 41.156 41.600 -0.444 RESID 47 (L): H 7.910 7.910 8.023 -0.113 RESID 48 (A): N 121.557 121.557 120.470 1.087 RESID 48 (A): C 180.040 180.040 179.541 0.499 RESID 48 (A): CA 54.550 54.550 54.679 -0.129 RESID 48 (A): CB 18.081 18.081 18.017 0.064 RESID 48 (A): H 7.878 7.878 7.931 -0.053 RESID 49 (G): N 106.435 106.435 107.790 -1.355 RESID 49 (G): C 175.740 175.740 176.446 -0.706 RESID 49 (G): CA 46.280 46.280 47.191 -0.911 RESID 49 (G): H 8.085 8.085 7.961 0.124 RESID 50 (L): N 121.230 121.230 122.341 -1.111 RESID 50 (L): C 178.390 178.390 179.504 -1.114 RESID 50 (L): CA 56.430 56.430 57.520 -1.090 RESID 50 (L): CB 41.661 41.661 40.636 1.025 RESID 50 (L): H 7.770 7.770 8.203 -0.433 RESID 51 (G): N 106.525 106.525 107.104 -0.579 RESID 51 (G): C 174.820 174.820 175.717 -0.897 RESID 51 (G): CA 46.290 46.290 46.802 -0.512 RESID 51 (G): H 8.090 8.090 7.697 0.393 RESID 52 (A): N 122.773 122.773 125.874 -3.101 RESID 52 (A): HA 4.102 4.102 4.284 -0.182 RESID 52 (A): C 178.320 178.320 177.647 0.673 RESID 52 (A): CA 53.420 53.420 54.251 -0.831 RESID 52 (A): CB 18.442 18.442 19.014 -0.572 RESID 52 (A): H 7.819 7.819 8.423 -0.604 RESID 53 (Y): N 118.481 118.481 115.690 2.791 RESID 53 (Y): C 176.390 176.390 174.478 1.912 RESID 53 (Y): CA 59.000 59.000 55.770 3.230 RESID 53 (Y): CB 38.344 38.344 36.938 1.406 RESID 53 (Y): H 7.794 7.794 7.760 0.034 RESID 54 (Q): N 120.770 120.770 119.508 1.262 RESID 54 (Q): CA 56.560 56.560 56.460 0.100 RESID 54 (Q): CB 28.648 28.648 30.916 -2.268 RESID 54 (Q): H 8.033 8.033 8.615 -0.582 RESID 55 (L): N 121.847 121.847 120.119 1.728 RESID 55 (L): HA 4.170 4.170 4.591 -0.421 RESID 55 (L): C 177.790 177.790 175.188 2.602 RESID 55 (L): CA 56.010 56.010 55.996 0.014 RESID 55 (L): CB 41.805 41.805 42.062 -0.257 RESID 55 (L): H 8.018 8.018 8.095 -0.077 RESID 56 (S): N 113.937 113.937 116.988 -3.051 RESID 56 (S): C 174.710 174.710 172.814 1.896 RESID 56 (S): CA 59.050 59.050 58.724 0.326 RESID 56 (S): CB 63.554 63.554 63.585 -0.031 RESID 56 (S): H 7.892 7.892 8.649 -0.757 RESID 57 (Q): N 120.154 120.154 120.780 -0.626 RESID 57 (Q): HA 4.243 4.243 4.406 -0.163 RESID 57 (Q): C 175.760 175.760 173.735 2.025 RESID 57 (Q): CA 55.650 55.650 56.478 -0.828 RESID 57 (Q): CB 29.548 29.548 29.788 -0.240 RESID 57 (Q): H 7.625 7.625 8.088 -0.463 RESID 58 (D): N 120.090 120.090 122.067 -1.977 RESID 58 (D): CA 52.000 52.000 54.767 -2.767 RESID 58 (D): H 8.000 8.000 8.462 -0.462 RESID 59 (P): C 177.890 177.890 178.438 -0.548 RESID 60 (R): N 117.806 117.806 119.847 -2.041 RESID 60 (R): C 178.330 178.330 178.555 -0.225 RESID 60 (R): CA 58.895 58.895 60.149 -1.254 RESID 60 (R): CB 29.202 29.202 29.299 -0.097 RESID 60 (R): H 8.402 8.402 8.532 -0.130 RESID 61 (N): N 116.920 116.920 116.093 0.827 RESID 61 (N): CA 55.300 55.300 56.330 -1.030 RESID 61 (N): CB 38.067 38.067 37.962 0.105 RESID 61 (N): H 7.930 7.930 8.397 -0.467 RESID 62 (V): N 120.795 120.795 121.755 -0.960 RESID 62 (V): CA 65.927 65.927 66.679 -0.752 RESID 62 (V): CB 30.994 30.994 31.982 -0.988 RESID 62 (V): H 7.783 7.783 7.688 0.095 RESID 63 (W): N 120.550 120.550 120.419 0.131 RESID 63 (W): HA 4.417 4.417 4.335 0.082 RESID 63 (W): C 177.850 177.850 178.737 -0.887 RESID 63 (W): CA 60.130 60.130 62.653 -2.523 RESID 63 (W): CB 29.313 29.313 29.023 0.290 RESID 63 (W): H 7.760 7.760 8.581 -0.821 RESID 64 (V): N 117.896 117.896 118.628 -0.732 RESID 64 (V): C 179.270 179.270 178.352 0.918 RESID 64 (V): CA 66.530 66.530 66.936 -0.407 RESID 64 (V): CB 31.308 31.308 31.380 -0.072 RESID 64 (V): H 7.905 7.905 8.254 -0.349 RESID 65 (F): N 122.086 122.086 119.383 2.703 RESID 65 (F): HA 4.225 4.225 4.365 -0.140 RESID 65 (F): C 177.760 177.760 177.700 0.060 RESID 65 (F): CA 61.290 61.290 61.156 0.135 RESID 65 (F): CB 38.560 38.560 38.784 -0.224 RESID 65 (F): H 7.857 7.857 8.167 -0.310 RESID 66 (L): N 121.304 121.304 122.185 -0.881 RESID 66 (L): C 179.060 179.060 178.636 0.424 RESID 66 (L): CA 57.800 57.800 58.716 -0.916 RESID 66 (L): CB 41.300 41.300 41.721 -0.421 RESID 66 (L): H 8.326 8.326 8.462 -0.136 RESID 67 (A): N 120.420 120.420 120.288 0.132 RESID 67 (A): HA 4.396 4.396 3.934 0.462 RESID 67 (A): C 180.180 180.180 179.337 0.843 RESID 67 (A): CA 54.590 54.590 55.242 -0.652 RESID 67 (A): H 8.283 8.283 8.284 -0.001 RESID 68 (T): N 111.152 111.152 115.570 -4.418 RESID 68 (T): C 175.830 175.830 176.962 -1.132 RESID 68 (T): CA 64.159 64.159 67.264 -3.105 RESID 68 (T): CB 69.711 69.711 68.443 1.268 RESID 68 (T): H 7.951 7.951 8.038 -0.087 RESID 69 (S): N 117.883 117.883 117.027 0.856 RESID 69 (S): C 176.000 176.000 176.950 -0.950 RESID 69 (S): CA 60.730 60.730 61.674 -0.944 RESID 69 (S): H 7.839 7.839 8.211 -0.372 RESID 70 (G): N 111.078 111.078 110.015 1.063 RESID 70 (G): C 175.830 175.830 176.320 -0.490 RESID 70 (G): CA 46.710 46.710 47.548 -0.838 RESID 70 (G): H 8.269 8.269 8.232 0.037 RESID 71 (T): N 117.727 117.727 119.204 -1.477 RESID 71 (T): C 176.110 176.110 176.554 -0.444 RESID 71 (T): CA 66.178 66.178 66.680 -0.502 RESID 71 (T): CB 68.630 68.630 68.948 -0.318 RESID 71 (T): H 7.823 7.823 7.921 -0.098 RESID 72 (L): N 121.422 121.422 121.594 -0.172 RESID 72 (L): C 178.620 178.620 179.149 -0.529 RESID 72 (L): CA 57.690 57.690 58.607 -0.917 RESID 72 (L): H 7.846 7.846 8.313 -0.467 RESID 73 (A): N 121.160 121.160 119.728 1.432 RESID 73 (A): C 180.440 180.440 180.225 0.215 RESID 73 (A): CA 55.180 55.180 54.327 0.854 RESID 73 (A): CB 17.865 17.865 18.715 -0.850 RESID 73 (A): H 8.050 8.050 8.486 -0.436 RESID 74 (G): N 106.017 106.017 107.421 -1.404 RESID 74 (G): CA 47.010 47.010 46.760 0.250 RESID 74 (G): H 8.132 8.132 7.820 0.312 RESID 75 (I): N 122.030 122.030 119.891 2.139 RESID 75 (I): C 178.530 178.530 176.381 2.149 RESID 75 (I): CA 64.730 64.730 63.377 1.353 RESID 75 (I): CB 37.767 37.767 37.979 -0.212 RESID 75 (I): H 7.930 7.930 7.886 0.044 RESID 76 (M): N 117.920 117.920 114.405 3.515 RESID 76 (M): CA 57.810 57.810 53.706 4.104 RESID 76 (M): H 8.140 8.140 6.903 1.237 RESID 77 (G): N 109.118 109.118 108.201 0.917 RESID 77 (G): CA 45.771 45.771 44.194 1.577 RESID 77 (G): H 7.920 7.920 8.245 -0.325 RESID 78 (M): N 119.220 119.220 121.064 -1.844 RESID 78 (M): CA 55.810 55.810 56.700 -0.890 RESID 78 (M): H 7.950 7.950 8.400 -0.450 RESID 79 (R): N 120.090 120.090 121.260 -1.170 RESID 79 (R): CA 52.000 52.000 56.817 -4.817 RESID 79 (R): H 8.000 8.000 8.698 -0.698 RESID 81 (Y): C 176.310 176.310 176.169 0.141 RESID 82 (H): N 118.270 118.270 123.959 -5.689 RESID 82 (H): C 174.940 174.940 175.116 -0.176 RESID 82 (H): CA 55.850 55.850 56.674 -0.824 RESID 82 (H): H 8.130 8.130 8.427 -0.297 RESID 83 (S): N 115.818 115.818 115.155 0.663 RESID 83 (S): C 175.470 175.470 174.909 0.561 RESID 83 (S): CA 59.430 59.430 58.157 1.272 RESID 83 (S): CB 63.870 63.870 62.892 0.978 RESID 83 (S): H 8.007 8.007 8.223 -0.216 RESID 84 (G): N 110.518 110.518 109.283 1.235 RESID 84 (G): C 174.740 174.740 173.477 1.263 RESID 84 (G): CA 45.930 45.930 46.112 -0.182 RESID 84 (G): H 8.099 8.099 8.410 -0.311 RESID 85 (K): N 120.088 120.088 121.331 -1.243 RESID 85 (K): CA 56.443 56.443 55.345 1.098 RESID 85 (K): CB 32.359 32.359 31.803 0.556 RESID 85 (K): H 7.810 7.810 8.057 -0.247 RESID 86 (F): N 118.766 118.766 117.450 1.316 RESID 86 (F): CA 57.810 57.810 58.756 -0.946 RESID 86 (F): CB 39.281 39.281 37.642 1.639 RESID 86 (F): H 7.911 7.911 8.592 -0.681 RESID 87 (M): N 120.600 120.600 119.864 0.736 RESID 87 (M): CA 53.150 53.150 56.114 -2.965 RESID 87 (M): H 7.670 7.670 8.286 -0.616 RESID 88 (P): C 176.820 176.820 176.736 0.084 RESID 89 (A): N 124.300 124.300 119.236 5.064 RESID 89 (A): C 179.480 179.480 176.227 3.253 RESID 89 (A): CA 53.390 53.390 52.674 0.716 RESID 89 (A): CB 18.802 18.802 19.491 -0.689 RESID 89 (A): H 8.302 8.302 7.590 0.712 RESID 90 (G): N 107.011 107.011 108.070 -1.059 RESID 90 (G): C 174.920 174.920 175.574 -0.654 RESID 90 (G): CA 45.880 45.880 44.791 1.089 RESID 90 (G): H 8.341 8.341 8.006 0.335 RESID 91 (L): N 120.873 120.873 125.568 -4.695 RESID 91 (L): C 177.250 177.250 178.048 -0.798 RESID 91 (L): CA 56.100 56.100 57.713 -1.613 RESID 91 (L): CB 42.094 42.094 41.850 0.244 RESID 91 (L): H 7.732 7.732 8.567 -0.835 RESID 92 (I): N 118.245 118.245 115.960 2.285 RESID 92 (I): C 177.130 177.130 177.227 -0.097 RESID 92 (I): CA 60.914 60.914 64.694 -3.780 RESID 92 (I): CB 38.128 38.128 37.041 1.087 RESID 92 (I): H 7.668 7.668 8.329 -0.661 RESID 93 (A): N 127.523 127.523 123.177 4.346 RESID 93 (A): C 179.370 179.370 179.627 -0.257 RESID 93 (A): CA 52.838 52.838 55.005 -2.167 RESID 93 (A): CB 19.019 19.019 18.115 0.904 RESID 93 (A): H 8.110 8.110 8.114 -0.004 RESID 94 (G): N 109.013 109.013 107.359 1.654 RESID 94 (G): C 175.290 175.290 175.921 -0.631 RESID 94 (G): CA 45.420 45.420 47.036 -1.616 RESID 94 (G): H 8.180 8.180 8.008 0.172 RESID 95 (A): N 123.130 123.130 124.174 -1.044 RESID 95 (A): C 180.040 180.040 179.687 0.353 RESID 95 (A): H 8.230 8.230 8.275 -0.045 RESID 96 (S): N 114.606 114.606 114.207 0.399 RESID 96 (S): C 176.140 176.140 176.827 -0.687 RESID 96 (S): H 7.915 7.915 8.206 -0.291 RESID 97 (L): N 122.651 122.651 122.312 0.339 RESID 97 (L): C 179.140 179.140 178.599 0.541 RESID 97 (L): H 8.066 8.066 7.222 0.844 RESID 99 (M): N 118.381 118.381 118.873 -0.492 RESID 99 (M): C 178.830 178.830 178.475 0.355 RESID 99 (M): CA 58.730 58.730 59.739 -1.009 RESID 99 (M): H 7.682 7.682 8.184 -0.502 RESID 100 (V): N 118.713 118.713 118.889 -0.176 RESID 100 (V): C 177.930 177.930 177.560 0.370 RESID 100 (V): CA 66.230 66.230 66.919 -0.689 RESID 100 (V): H 7.821 7.821 8.173 -0.352 RESID 101 (A): N 122.160 122.160 121.892 0.268 RESID 101 (A): C 180.470 180.470 179.426 1.044 RESID 101 (A): CA 55.340 55.340 55.415 -0.075 RESID 101 (A): H 8.110 8.110 8.093 0.017 RESID 102 (K): N 120.260 120.260 119.084 1.176 RESID 102 (K): C 177.490 177.490 178.674 -1.184 RESID 102 (K): CA 57.490 57.490 59.197 -1.707 RESID 102 (K): H 7.870 7.870 7.887 -0.017 RESID 103 (V): N 120.410 120.410 118.318 2.092 RESID 103 (V): C 176.240 176.240 177.737 -1.497 RESID 103 (V): CA 65.720 65.720 65.223 0.497 RESID 103 (V): H 7.990 7.990 8.013 -0.023 RESID 104 (G): N 108.926 108.926 106.346 2.580 RESID 104 (G): C 175.150 175.150 174.885 0.265 RESID 104 (G): CA 47.650 47.650 45.442 2.208 RESID 104 (G): H 8.477 8.477 7.762 0.715 RESID 105 (V): N 119.350 119.350 120.328 -0.978 RESID 105 (V): C 178.390 178.390 175.885 2.505 RESID 105 (V): CA 66.140 66.140 63.312 2.828 RESID 105 (V): H 8.310 8.310 7.932 0.378 RESID 106 (S): N 115.964 115.964 117.721 -1.757 RESID 106 (S): C 177.250 177.250 173.798 3.452 RESID 106 (S): CA 61.130 61.130 60.163 0.967 RESID 106 (S): H 7.815 7.815 8.382 -0.567 RESID 107 (M): N 120.190 120.190 124.353 -4.163 RESID 107 (M): C 177.190 177.190 174.319 2.871 RESID 107 (M): CA 57.450 57.450 55.580 1.871 RESID 107 (M): H 7.820 7.820 7.882 -0.062 RESID 108 (F): N 117.325 117.325 119.299 -1.974 RESID 108 (F): C 175.740 175.740 174.642 1.098 RESID 108 (F): CA 58.870 58.870 58.068 0.802 RESID 108 (F): H 7.735 7.735 8.139 -0.404 RESID 109 (N): N 118.878 118.878 124.175 -5.297 RESID 109 (N): C 174.830 174.830 175.390 -0.560 RESID 109 (N): CA 53.060 53.060 52.410 0.650 RESID 109 (N): CB 39.065 39.065 37.724 1.341 RESID 109 (N): H 7.907 7.907 8.837 -0.930 RESID 110 (R): N 122.870 122.870 120.952 1.918 RESID 110 (R): CA 54.150 54.150 59.750 -5.600 RESID 110 (R): H 7.894 7.894 8.031 -0.137 RESID 111 (P): C 176.590 176.590 175.986 0.604 N HA C CA CB H RESID 3 (D): -0.741 -0.637 1.041 1.203 -0.166 0.300 RESID 4 (T): -3.317 0.682 0.772 -0.041 -0.303 -0.563 RESID 5 (S): 0.187 -0.028 0.001 -0.221 -0.287 -0.271 RESID 6 (S): -2.457 -0.053 0.938 0.586 2.042 -0.722 RESID 7 (V): 2.105 ----- 1.860 -0.636 1.769 -0.091 RESID 8 (V): 3.583 ----- ----- 1.647 ----- 0.129 RESID 9 (P): ----- ----- 0.648 1.500 ----- ----- RESID 10 (L): -1.104 ----- -0.004 -2.380 0.161 -0.496 RESID 11 (H): -0.139 0.280 -3.108 -2.396 -1.566 0.136 RESID 12 (W): ----- ----- -1.354 ----- ----- ----- RESID 13 (F): 0.123 0.150 -0.719 -1.858 -0.520 -0.882 RESID 14 (G): 0.901 ----- 0.044 -0.256 ----- -0.614 RESID 15 (F): -1.492 -0.070 -0.041 0.780 -0.262 -0.606 RESID 16 (G): -0.004 ----- -0.811 0.117 ----- -0.503 RESID 17 (Y): -1.421 ----- 0.243 0.624 -0.088 0.144 RESID 18 (A): -0.367 -0.061 -0.442 0.052 -0.304 -0.462 RESID 19 (A): -0.468 ----- ----- 0.422 -0.713 -0.522 RESID 20 (L): -0.877 ----- ----- -6.123 ----- 0.299 RESID 21 (V): 1.749 ----- 1.159 -0.585 0.161 -0.029 RESID 22 (A): 0.700 0.203 0.056 -1.115 0.514 -0.416 RESID 23 (S): -2.554 0.018 -1.055 -2.038 0.956 -0.508 RESID 24 (G): 2.032 ----- 0.614 -0.117 ----- -0.425 RESID 25 (G): -0.811 ----- -0.737 -0.525 ----- 0.457 RESID 26 (I): -3.055 ----- -0.766 -1.584 -0.322 -0.065 RESID 27 (I): 1.233 ----- 0.143 -1.139 -0.168 -0.645 RESID 28 (G): -0.099 ----- -0.189 0.321 ----- 0.526 RESID 29 (Y): -0.440 ----- -1.317 -0.658 -0.023 -0.269 RESID 30 (V): 2.942 ----- 0.667 0.023 -1.134 -0.546 RESID 31 (K): 3.838 ----- 2.283 -0.185 0.423 0.357 RESID 32 (A): 2.644 -0.134 2.664 1.263 -0.330 0.155 RESID 33 (G): 0.906 ----- 0.629 0.594 ----- -0.325 RESID 34 (S): -0.702 0.229 -0.408 -0.259 0.086 0.090 RESID 35 (V): -4.715 ----- ----- -1.566 -0.999 -0.390 RESID 37 (S): 0.357 ----- ----- -0.698 -0.215 -0.228 RESID 38 (L): 2.972 ----- -1.987 -0.040 0.765 0.583 RESID 39 (A): 0.402 ----- ----- -0.519 ----- 0.509 RESID 40 (A): 0.781 ----- 0.214 0.379 -0.262 -0.327 RESID 41 (G): -2.902 ----- -0.925 0.188 ----- 0.314 RESID 42 (L): -0.133 ----- ----- -0.663 -0.373 -0.080 RESID 43 (L): -1.289 ----- 1.303 -0.596 -0.506 -0.152 RESID 44 (F): -0.978 0.154 0.834 -0.692 -0.797 -0.156 RESID 45 (G): -0.296 ----- 0.923 -0.646 ----- 0.159 RESID 46 (S): -0.465 ----- -0.749 0.175 0.136 0.029 RESID 47 (L): -1.209 ----- 0.906 -1.109 -0.444 -0.113 RESID 48 (A): 1.087 ----- 0.499 -0.129 0.064 -0.053 RESID 49 (G): -1.355 ----- -0.706 -0.911 ----- 0.124 RESID 50 (L): -1.111 ----- -1.114 -1.090 1.025 -0.433 RESID 51 (G): -0.579 ----- -0.897 -0.512 ----- 0.393 RESID 52 (A): -3.101 -0.182 0.673 -0.831 -0.572 -0.604 RESID 53 (Y): 2.791 ----- 1.912 3.230 1.406 0.034 RESID 54 (Q): 1.262 ----- ----- 0.100 -2.268 -0.582 RESID 55 (L): 1.728 -0.421 2.602 0.014 -0.257 -0.077 RESID 56 (S): -3.051 ----- 1.896 0.326 -0.031 -0.757 RESID 57 (Q): -0.626 -0.163 2.025 -0.828 -0.240 -0.463 RESID 58 (D): -1.977 ----- ----- -2.767 ----- -0.462 RESID 59 (P): ----- ----- -0.548 ----- ----- ----- RESID 60 (R): -2.041 ----- -0.225 -1.254 -0.097 -0.130 RESID 61 (N): 0.827 ----- ----- -1.030 0.105 -0.467 RESID 62 (V): -0.960 ----- ----- -0.752 -0.988 0.095 RESID 63 (W): 0.131 0.082 -0.887 -2.523 0.290 -0.821 RESID 64 (V): -0.732 ----- 0.918 -0.407 -0.072 -0.349 RESID 65 (F): 2.703 -0.140 0.060 0.135 -0.224 -0.310 RESID 66 (L): -0.881 ----- 0.424 -0.916 -0.421 -0.136 RESID 67 (A): 0.132 0.462 0.843 -0.652 ----- -0.001 RESID 68 (T): -4.418 ----- -1.132 -3.105 1.268 -0.087 RESID 69 (S): 0.856 ----- -0.950 -0.944 ----- -0.372 RESID 70 (G): 1.063 ----- -0.490 -0.838 ----- 0.037 RESID 71 (T): -1.477 ----- -0.444 -0.502 -0.318 -0.098 RESID 72 (L): -0.172 ----- -0.529 -0.917 ----- -0.467 RESID 73 (A): 1.432 ----- 0.215 0.854 -0.850 -0.436 RESID 74 (G): -1.404 ----- ----- 0.250 ----- 0.312 RESID 75 (I): 2.139 ----- 2.149 1.353 -0.212 0.044 RESID 76 (M): 3.515 ----- ----- 4.104 ----- 1.237 RESID 77 (G): 0.917 ----- ----- 1.577 ----- -0.325 RESID 78 (M): -1.844 ----- ----- -0.890 ----- -0.450 RESID 79 (R): -1.170 ----- ----- -4.817 ----- -0.698 RESID 81 (Y): ----- ----- 0.141 ----- ----- ----- RESID 82 (H): -5.689 ----- -0.176 -0.824 ----- -0.297 RESID 83 (S): 0.663 ----- 0.561 1.272 0.978 -0.216 RESID 84 (G): 1.235 ----- 1.263 -0.182 ----- -0.311 RESID 85 (K): -1.243 ----- ----- 1.098 0.556 -0.247 RESID 86 (F): 1.316 ----- ----- -0.946 1.639 -0.681 RESID 87 (M): 0.736 ----- ----- -2.965 ----- -0.616 RESID 88 (P): ----- ----- 0.084 ----- ----- ----- RESID 89 (A): 5.064 ----- 3.253 0.716 -0.689 0.712 RESID 90 (G): -1.059 ----- -0.654 1.089 ----- 0.335 RESID 91 (L): -4.695 ----- -0.798 -1.613 0.244 -0.835 RESID 92 (I): 2.285 ----- -0.097 -3.780 1.087 -0.661 RESID 93 (A): 4.346 ----- -0.257 -2.167 0.904 -0.004 RESID 94 (G): 1.654 ----- -0.631 -1.616 ----- 0.172 RESID 95 (A): -1.044 ----- 0.353 ----- ----- -0.045 RESID 96 (S): 0.399 ----- -0.687 ----- ----- -0.291 RESID 97 (L): 0.339 ----- 0.541 ----- ----- 0.844 RESID 99 (M): -0.492 ----- 0.355 -1.009 ----- -0.502 RESID 100 (V): -0.176 ----- 0.370 -0.689 ----- -0.352 RESID 101 (A): 0.268 ----- 1.044 -0.075 ----- 0.017 RESID 102 (K): 1.176 ----- -1.184 -1.707 ----- -0.017 RESID 103 (V): 2.092 ----- -1.497 0.497 ----- -0.023 RESID 104 (G): 2.580 ----- 0.265 2.208 ----- 0.715 RESID 105 (V): -0.978 ----- 2.505 2.828 ----- 0.378 RESID 106 (S): -1.757 ----- 3.452 0.967 ----- -0.567 RESID 107 (M): -4.163 ----- 2.871 1.871 ----- -0.062 RESID 108 (F): -1.974 ----- 1.098 0.802 ----- -0.404 RESID 109 (N): -5.297 ----- -0.560 0.650 1.341 -0.930 RESID 110 (R): 1.918 ----- ----- -5.600 ----- -0.137 RESID 111 (P): ----- ----- 0.604 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.084 ppm Count: 100 Average Difference: 0.134 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 35 Average Difference: -0.103 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 87 Average Difference: -0.275 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.642 ppm Count: 98 Average Difference: 0.435 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 58 Average Difference: -0.016 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 100 Average Difference: 0.165 +/- 0.408 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 175.142 1.028 RESID 3 (D): N 120.369 120.369 122.121 -1.752 RESID 3 (D): HA 4.150 4.150 4.579 -0.429 RESID 3 (D): C 176.980 176.980 176.437 0.543 RESID 3 (D): CA 54.837 54.837 54.744 0.093 RESID 3 (D): CB 40.796 40.796 41.720 -0.924 RESID 3 (D): H 8.275 8.275 8.256 0.019 RESID 4 (T): N 114.220 114.220 112.737 1.483 RESID 4 (T): HA 4.636 4.636 4.185 0.451 RESID 4 (T): C 175.530 175.530 175.828 -0.298 RESID 4 (T): CA 62.790 62.790 63.184 -0.395 RESID 4 (T): CB 69.134 69.134 69.540 -0.406 RESID 4 (T): H 7.990 7.990 8.142 -0.152 RESID 5 (S): N 117.664 117.664 119.702 -2.038 RESID 5 (S): HA 4.296 4.296 4.176 0.120 RESID 5 (S): C 175.200 175.200 176.051 -0.851 RESID 5 (S): CA 59.443 59.443 60.442 -0.999 RESID 5 (S): CB 63.438 63.438 63.480 -0.042 RESID 5 (S): H 8.255 8.255 8.596 -0.341 RESID 6 (S): N 117.093 117.093 114.053 3.040 RESID 6 (S): HA 4.317 4.317 4.161 0.156 RESID 6 (S): C 174.770 174.770 174.124 0.646 RESID 6 (S): CA 58.737 58.737 60.205 -1.468 RESID 6 (S): CB 63.656 63.656 62.291 1.365 RESID 6 (S): H 8.050 8.050 8.115 -0.065 RESID 7 (V): N 119.995 119.995 118.022 1.973 RESID 7 (V): C 176.150 176.150 175.143 1.007 RESID 7 (V): CA 62.743 62.743 60.880 1.863 RESID 7 (V): CB 32.215 32.215 32.842 -0.627 RESID 7 (V): H 7.775 7.775 8.298 -0.523 RESID 8 (V): N 121.090 121.090 113.387 7.703 RESID 8 (V): CA 60.910 60.910 61.876 -0.966 RESID 8 (V): H 7.730 7.730 8.240 -0.510 RESID 9 (P): C 178.410 178.410 177.914 0.496 RESID 9 (P): CA 63.510 63.510 61.982 1.528 RESID 10 (L): N 121.410 121.410 118.409 3.001 RESID 10 (L): C 178.910 178.910 178.610 0.300 RESID 10 (L): CA 56.850 56.850 59.307 -2.457 RESID 10 (L): CB 41.445 41.445 40.529 0.916 RESID 10 (L): H 7.930 7.930 8.440 -0.510 RESID 11 (H): N 116.900 116.900 118.213 -1.313 RESID 11 (H): HA 4.631 4.631 4.361 0.270 RESID 11 (H): C 174.990 174.990 177.614 -2.624 RESID 11 (H): CA 57.000 57.000 60.539 -3.539 RESID 11 (H): CB 27.960 27.960 29.520 -1.560 RESID 11 (H): H 8.384 8.384 8.325 0.059 RESID 12 (W): C 177.660 177.660 178.822 -1.162 RESID 13 (F): N 119.238 119.238 118.791 0.447 RESID 13 (F): HA 4.288 4.288 4.162 0.126 RESID 13 (F): C 177.410 177.410 178.138 -0.728 RESID 13 (F): CA 60.698 60.698 62.975 -2.277 RESID 13 (F): CB 38.344 38.344 38.967 -0.623 RESID 13 (F): H 7.883 7.883 9.064 -1.181 RESID 14 (G): N 107.209 107.209 106.030 1.179 RESID 14 (G): C 176.220 176.220 176.082 0.138 RESID 14 (G): CA 47.080 47.080 47.199 -0.119 RESID 14 (G): H 7.911 7.911 8.724 -0.813 RESID 15 (F): N 121.880 121.880 123.455 -1.575 RESID 15 (F): HA 4.413 4.413 4.380 0.033 RESID 15 (F): C 177.840 177.840 177.800 0.040 RESID 15 (F): CA 60.090 60.090 59.847 0.243 RESID 15 (F): CB 38.849 38.849 39.092 -0.243 RESID 15 (F): H 7.900 7.900 8.425 -0.525 RESID 16 (G): N 107.640 107.640 107.745 -0.105 RESID 16 (G): C 174.910 174.910 176.117 -1.207 RESID 16 (G): CA 47.330 47.330 47.324 0.006 RESID 16 (G): H 8.320 8.320 8.913 -0.593 RESID 17 (Y): N 121.804 121.804 123.024 -1.220 RESID 17 (Y): C 177.120 177.120 177.778 -0.658 RESID 17 (Y): CA 61.670 61.670 61.775 -0.105 RESID 17 (Y): CB 38.401 38.401 38.358 0.043 RESID 17 (Y): H 8.365 8.365 8.298 0.067 RESID 18 (A): N 120.785 120.785 121.149 -0.364 RESID 18 (A): HA 3.883 3.883 3.946 -0.063 RESID 18 (A): C 178.790 178.790 179.309 -0.519 RESID 18 (A): CA 55.040 55.040 55.264 -0.223 RESID 18 (A): CB 17.721 17.721 17.838 -0.117 RESID 18 (A): H 7.949 7.949 8.316 -0.367 RESID 19 (A): N 120.210 120.210 120.992 -0.782 RESID 19 (A): CA 54.850 54.850 54.897 -0.047 RESID 19 (A): CB 17.721 17.721 18.277 -0.556 RESID 19 (A): H 7.870 7.870 7.921 -0.051 RESID 20 (L): N 120.090 120.090 120.043 0.047 RESID 20 (L): CA 52.000 52.000 57.905 -5.905 RESID 20 (L): H 8.000 8.000 7.954 0.046 RESID 21 (V): N 118.299 118.299 119.464 -1.165 RESID 21 (V): C 178.920 178.920 178.243 0.677 RESID 21 (V): CA 65.620 65.620 66.455 -0.835 RESID 21 (V): CB 31.277 31.277 30.868 0.409 RESID 21 (V): H 7.947 7.947 8.373 -0.426 RESID 22 (A): N 122.600 122.600 121.083 1.517 RESID 22 (A): HA 4.173 4.173 3.931 0.242 RESID 22 (A): C 179.540 179.540 179.544 -0.004 RESID 22 (A): CA 54.208 54.208 55.337 -1.129 RESID 22 (A): CB 18.442 18.442 18.119 0.323 RESID 22 (A): H 7.819 7.819 8.282 -0.463 RESID 23 (S): N 113.502 113.502 114.805 -1.303 RESID 23 (S): HA 4.015 4.015 4.022 -0.007 RESID 23 (S): C 175.890 175.890 177.043 -1.153 RESID 23 (S): CA 60.490 60.490 62.954 -2.464 RESID 23 (S): CB 63.510 63.510 62.902 0.608 RESID 23 (S): H 7.826 7.826 8.429 -0.603 RESID 24 (G): N 109.939 109.939 108.646 1.293 RESID 24 (G): C 176.180 176.180 175.618 0.562 RESID 24 (G): CA 46.650 46.650 46.999 -0.349 RESID 24 (G): H 7.985 7.985 8.405 -0.420 RESID 25 (G): N 109.396 109.396 110.093 -0.697 RESID 25 (G): C 175.330 175.330 175.986 -0.656 RESID 25 (G): CA 46.170 46.170 46.631 -0.461 RESID 25 (G): H 8.235 8.235 7.935 0.300 RESID 26 (I): N 120.211 120.211 123.082 -2.871 RESID 26 (I): C 177.400 177.400 178.232 -0.832 RESID 26 (I): CA 63.830 63.830 65.581 -1.751 RESID 26 (I): CB 37.839 37.839 38.014 -0.175 RESID 26 (I): H 7.998 7.998 8.083 -0.085 RESID 27 (I): N 120.051 120.051 118.938 1.113 RESID 27 (I): C 177.900 177.900 178.015 -0.115 RESID 27 (I): CA 63.850 63.850 64.206 -0.356 RESID 27 (I): CB 36.830 36.830 35.913 0.917 RESID 27 (I): H 7.998 7.998 8.650 -0.652 RESID 28 (G): N 107.531 107.531 107.790 -0.259 RESID 28 (G): C 176.120 176.120 176.715 -0.595 RESID 28 (G): CA 46.800 46.800 46.612 0.188 RESID 28 (G): H 7.983 7.983 7.579 0.404 RESID 29 (Y): N 120.900 120.900 122.601 -1.701 RESID 29 (Y): C 176.530 176.530 177.583 -1.053 RESID 29 (Y): CA 60.730 60.730 61.246 -0.516 RESID 29 (Y): CB 38.488 38.488 38.423 0.065 RESID 29 (Y): H 7.726 7.726 8.087 -0.361 RESID 30 (V): N 117.958 117.958 114.557 3.401 RESID 30 (V): C 177.600 177.600 176.764 0.836 RESID 30 (V): CA 64.375 64.375 64.401 -0.026 RESID 30 (V): CB 31.421 31.421 32.282 -0.861 RESID 30 (V): H 7.849 7.849 8.394 -0.545 RESID 31 (K): N 120.116 120.116 117.447 2.669 RESID 31 (K): C 177.090 177.090 174.912 2.178 RESID 31 (K): CA 57.770 57.770 58.227 -0.457 RESID 31 (K): CB 32.215 32.215 31.580 0.635 RESID 31 (K): H 8.072 8.072 7.654 0.418 RESID 32 (A): N 122.082 122.082 121.005 1.077 RESID 32 (A): HA 4.241 4.241 4.375 -0.134 RESID 32 (A): C 178.780 178.780 177.076 1.704 RESID 32 (A): CA 53.260 53.260 52.251 1.009 RESID 32 (A): CB 18.730 18.730 19.015 -0.285 RESID 32 (A): H 7.786 7.786 7.673 0.113 RESID 33 (G): N 106.746 106.746 107.906 -1.160 RESID 33 (G): C 174.790 174.790 174.446 0.344 RESID 33 (G): CA 45.820 45.820 45.240 0.580 RESID 33 (G): H 7.964 7.964 8.426 -0.462 RESID 34 (S): N 115.541 115.541 114.476 1.065 RESID 34 (S): HA 4.491 4.491 4.954 -0.463 RESID 34 (S): C 174.920 174.920 174.148 0.772 RESID 34 (S): CA 58.730 58.730 57.735 0.995 RESID 34 (S): CB 63.798 63.798 64.916 -1.118 RESID 34 (S): H 8.049 8.049 7.978 0.071 RESID 35 (V): N 121.887 121.887 118.681 3.206 RESID 35 (V): CA 65.330 65.330 63.749 1.581 RESID 35 (V): CB 29.330 29.330 30.741 -1.411 RESID 35 (V): H 8.332 8.332 8.368 -0.036 RESID 37 (S): N 113.762 113.762 115.493 -1.731 RESID 37 (S): CA 61.130 61.130 61.396 -0.266 RESID 37 (S): CB 62.789 62.789 62.565 0.224 RESID 37 (S): H 7.924 7.924 7.774 0.150 RESID 38 (L): N 124.450 124.450 121.441 3.009 RESID 38 (L): C 176.440 176.440 178.263 -1.823 RESID 38 (L): CA 57.360 57.360 57.654 -0.294 RESID 38 (L): CB 41.805 41.805 41.752 0.053 RESID 38 (L): H 8.108 8.108 8.054 0.054 RESID 39 (A): N 121.290 121.290 120.376 0.914 RESID 39 (A): CA 54.610 54.610 54.967 -0.357 RESID 39 (A): H 8.250 8.250 7.804 0.446 RESID 40 (A): N 120.070 120.070 119.573 0.497 RESID 40 (A): C 179.910 179.910 179.747 0.163 RESID 40 (A): CA 55.110 55.110 54.739 0.371 RESID 40 (A): CB 18.081 18.081 18.361 -0.280 RESID 40 (A): H 8.145 8.145 8.164 -0.019 RESID 41 (G): N 104.977 104.977 107.843 -2.866 RESID 41 (G): C 174.870 174.870 175.923 -1.053 RESID 41 (G): CA 46.925 46.925 46.802 0.123 RESID 41 (G): H 8.103 8.103 7.894 0.209 RESID 42 (L): N 122.431 122.431 122.734 -0.303 RESID 42 (L): CA 57.330 57.330 57.453 -0.123 RESID 42 (L): CB 41.805 41.805 41.470 0.335 RESID 42 (L): H 7.796 7.796 7.931 -0.135 RESID 43 (L): N 119.483 119.483 119.846 -0.363 RESID 43 (L): C 179.910 179.910 179.383 0.527 RESID 43 (L): CA 57.770 57.770 58.490 -0.720 RESID 43 (L): CB 41.372 41.372 40.939 0.433 RESID 43 (L): H 7.862 7.862 8.013 -0.151 RESID 44 (F): N 117.117 117.117 118.478 -1.361 RESID 44 (F): HA 4.371 4.371 4.266 0.105 RESID 44 (F): C 178.530 178.530 177.706 0.824 RESID 44 (F): CA 60.150 60.150 61.030 -0.880 RESID 44 (F): CB 38.128 38.128 38.742 -0.614 RESID 44 (F): H 8.343 8.343 8.344 -0.001 RESID 45 (G): N 107.605 107.605 108.095 -0.490 RESID 45 (G): C 176.400 176.400 175.685 0.715 RESID 45 (G): CA 46.750 46.750 47.306 -0.556 RESID 45 (G): H 8.150 8.150 7.923 0.227 RESID 46 (S): N 117.713 117.713 118.717 -1.004 RESID 46 (S): C 176.130 176.130 176.794 -0.664 RESID 46 (S): CA 61.240 61.240 61.762 -0.522 RESID 46 (S): CB 63.294 63.294 63.094 0.199 RESID 46 (S): H 7.942 7.942 7.864 0.078 RESID 47 (L): N 121.618 121.618 121.109 0.509 RESID 47 (L): C 178.510 178.510 177.286 1.224 RESID 47 (L): CA 56.760 56.760 57.709 -0.949 RESID 47 (L): CB 41.156 41.156 41.745 -0.589 RESID 47 (L): H 7.910 7.910 7.990 -0.080 RESID 48 (A): N 121.557 121.557 121.674 -0.117 RESID 48 (A): C 180.040 180.040 179.801 0.239 RESID 48 (A): CA 54.550 54.550 54.337 0.213 RESID 48 (A): CB 18.081 18.081 18.122 -0.041 RESID 48 (A): H 7.878 7.878 7.678 0.200 RESID 49 (G): N 106.435 106.435 107.531 -1.096 RESID 49 (G): C 175.740 175.740 176.321 -0.581 RESID 49 (G): CA 46.280 46.280 47.039 -0.759 RESID 49 (G): H 8.085 8.085 8.034 0.051 RESID 50 (L): N 121.230 121.230 121.705 -0.475 RESID 50 (L): C 178.390 178.390 179.212 -0.822 RESID 50 (L): CA 56.430 56.430 57.785 -1.355 RESID 50 (L): CB 41.661 41.661 41.602 0.059 RESID 50 (L): H 7.770 7.770 8.199 -0.429 RESID 51 (G): N 106.525 106.525 106.603 -0.078 RESID 51 (G): C 174.820 174.820 175.845 -1.025 RESID 51 (G): CA 46.290 46.290 46.899 -0.609 RESID 51 (G): H 8.090 8.090 7.466 0.624 RESID 52 (A): N 122.773 122.773 124.305 -1.532 RESID 52 (A): HA 4.102 4.102 4.174 -0.072 RESID 52 (A): C 178.320 178.320 177.195 1.125 RESID 52 (A): CA 53.420 53.420 53.961 -0.541 RESID 52 (A): CB 18.442 18.442 19.273 -0.831 RESID 52 (A): H 7.819 7.819 8.249 -0.430 RESID 53 (Y): N 118.481 118.481 114.712 3.769 RESID 53 (Y): C 176.390 176.390 174.005 2.385 RESID 53 (Y): CA 59.000 59.000 57.401 1.599 RESID 53 (Y): CB 38.344 38.344 36.514 1.830 RESID 53 (Y): H 7.794 7.794 7.261 0.533 RESID 54 (Q): N 120.770 120.770 118.841 1.929 RESID 54 (Q): CA 56.560 56.560 56.732 -0.172 RESID 54 (Q): CB 28.648 28.648 31.650 -3.002 RESID 54 (Q): H 8.033 8.033 7.717 0.316 RESID 55 (L): N 121.847 121.847 121.011 0.836 RESID 55 (L): HA 4.170 4.170 4.365 -0.195 RESID 55 (L): C 177.790 177.790 174.928 2.862 RESID 55 (L): CA 56.010 56.010 56.377 -0.367 RESID 55 (L): CB 41.805 41.805 43.340 -1.535 RESID 55 (L): H 8.018 8.018 7.434 0.584 RESID 56 (S): N 113.937 113.937 118.146 -4.209 RESID 56 (S): C 174.710 174.710 172.881 1.829 RESID 56 (S): CA 59.050 59.050 58.907 0.143 RESID 56 (S): CB 63.554 63.554 63.502 0.052 RESID 56 (S): H 7.892 7.892 8.352 -0.460 RESID 57 (Q): N 120.154 120.154 119.073 1.081 RESID 57 (Q): HA 4.243 4.243 4.289 -0.046 RESID 57 (Q): C 175.760 175.760 173.634 2.126 RESID 57 (Q): CA 55.650 55.650 56.620 -0.970 RESID 57 (Q): CB 29.548 29.548 30.000 -0.452 RESID 57 (Q): H 7.625 7.625 8.063 -0.438 RESID 58 (D): N 120.090 120.090 121.811 -1.721 RESID 58 (D): CA 52.000 52.000 54.650 -2.650 RESID 58 (D): H 8.000 8.000 8.356 -0.356 RESID 59 (P): C 177.890 177.890 178.697 -0.807 RESID 60 (R): N 117.806 117.806 119.436 -1.630 RESID 60 (R): C 178.330 178.330 178.798 -0.468 RESID 60 (R): CA 58.895 58.895 60.572 -1.677 RESID 60 (R): CB 29.202 29.202 29.918 -0.716 RESID 60 (R): H 8.402 8.402 8.626 -0.224 RESID 61 (N): N 116.920 116.920 116.553 0.367 RESID 61 (N): CA 55.300 55.300 56.261 -0.961 RESID 61 (N): CB 38.067 38.067 37.937 0.130 RESID 61 (N): H 7.930 7.930 8.303 -0.373 RESID 62 (V): N 120.795 120.795 121.280 -0.485 RESID 62 (V): CA 65.927 65.927 67.185 -1.258 RESID 62 (V): CB 30.994 30.994 31.394 -0.400 RESID 62 (V): H 7.783 7.783 7.592 0.191 RESID 63 (W): N 120.550 120.550 120.406 0.144 RESID 63 (W): HA 4.417 4.417 4.181 0.236 RESID 63 (W): C 177.850 177.850 178.865 -1.015 RESID 63 (W): CA 60.130 60.130 60.969 -0.839 RESID 63 (W): CB 29.313 29.313 28.779 0.534 RESID 63 (W): H 7.760 7.760 8.064 -0.304 RESID 64 (V): N 117.896 117.896 117.242 0.654 RESID 64 (V): C 179.270 179.270 178.063 1.207 RESID 64 (V): CA 66.530 66.530 66.291 0.239 RESID 64 (V): CB 31.308 31.308 31.240 0.068 RESID 64 (V): H 7.905 7.905 8.013 -0.108 RESID 65 (F): N 122.086 122.086 120.092 1.994 RESID 65 (F): HA 4.225 4.225 4.234 -0.009 RESID 65 (F): C 177.760 177.760 176.563 1.197 RESID 65 (F): CA 61.290 61.290 59.994 1.296 RESID 65 (F): CB 38.560 38.560 38.179 0.381 RESID 65 (F): H 7.857 7.857 7.730 0.127 RESID 66 (L): N 121.304 121.304 121.007 0.297 RESID 66 (L): C 179.060 179.060 178.535 0.525 RESID 66 (L): CA 57.800 57.800 57.528 0.272 RESID 66 (L): CB 41.300 41.300 41.310 -0.010 RESID 66 (L): H 8.326 8.326 7.816 0.510 RESID 67 (A): N 120.420 120.420 119.157 1.263 RESID 67 (A): HA 4.396 4.396 3.926 0.470 RESID 67 (A): C 180.180 180.180 179.727 0.453 RESID 67 (A): CA 54.590 54.590 55.098 -0.508 RESID 67 (A): H 8.283 8.283 8.002 0.281 RESID 68 (T): N 111.152 111.152 115.847 -4.695 RESID 68 (T): C 175.830 175.830 176.974 -1.144 RESID 68 (T): CA 64.159 64.159 66.808 -2.649 RESID 68 (T): CB 69.711 69.711 68.485 1.226 RESID 68 (T): H 7.951 7.951 8.093 -0.142 RESID 69 (S): N 117.883 117.883 117.250 0.633 RESID 69 (S): C 176.000 176.000 176.847 -0.847 RESID 69 (S): CA 60.730 60.730 61.884 -1.154 RESID 69 (S): H 7.839 7.839 8.368 -0.529 RESID 70 (G): N 111.078 111.078 109.619 1.459 RESID 70 (G): C 175.830 175.830 176.300 -0.470 RESID 70 (G): CA 46.710 46.710 47.637 -0.927 RESID 70 (G): H 8.269 8.269 8.109 0.160 RESID 71 (T): N 117.727 117.727 119.339 -1.612 RESID 71 (T): C 176.110 176.110 176.515 -0.405 RESID 71 (T): CA 66.178 66.178 66.409 -0.231 RESID 71 (T): CB 68.630 68.630 68.644 -0.014 RESID 71 (T): H 7.823 7.823 7.917 -0.094 RESID 72 (L): N 121.422 121.422 121.637 -0.215 RESID 72 (L): C 178.620 178.620 178.547 0.073 RESID 72 (L): CA 57.690 57.690 58.788 -1.098 RESID 72 (L): H 7.846 7.846 8.112 -0.266 RESID 73 (A): N 121.160 121.160 119.694 1.466 RESID 73 (A): C 180.440 180.440 179.865 0.575 RESID 73 (A): CA 55.180 55.180 54.485 0.695 RESID 73 (A): CB 17.865 17.865 18.465 -0.600 RESID 73 (A): H 8.050 8.050 8.468 -0.418 RESID 74 (G): N 106.017 106.017 107.592 -1.575 RESID 74 (G): CA 47.010 47.010 46.421 0.589 RESID 74 (G): H 8.132 8.132 7.886 0.246 RESID 75 (I): N 122.030 122.030 120.623 1.407 RESID 75 (I): C 178.530 178.530 176.563 1.967 RESID 75 (I): CA 64.730 64.730 64.007 0.723 RESID 75 (I): CB 37.767 37.767 38.414 -0.647 RESID 75 (I): H 7.930 7.930 7.973 -0.043 RESID 76 (M): N 117.920 117.920 114.105 3.815 RESID 76 (M): CA 57.810 57.810 54.837 2.973 RESID 76 (M): H 8.140 8.140 7.506 0.634 RESID 77 (G): N 109.118 109.118 106.566 2.552 RESID 77 (G): CA 45.771 45.771 45.198 0.573 RESID 77 (G): H 7.920 7.920 8.098 -0.178 RESID 78 (M): N 119.220 119.220 116.979 2.241 RESID 78 (M): CA 55.810 55.810 56.865 -1.055 RESID 78 (M): H 7.950 7.950 8.316 -0.366 RESID 79 (R): N 120.090 120.090 120.660 -0.570 RESID 79 (R): CA 52.000 52.000 55.457 -3.457 RESID 79 (R): H 8.000 8.000 7.899 0.101 RESID 81 (Y): C 176.310 176.310 176.085 0.225 RESID 82 (H): N 118.270 118.270 118.542 -0.272 RESID 82 (H): C 174.940 174.940 175.145 -0.205 RESID 82 (H): CA 55.850 55.850 56.449 -0.599 RESID 82 (H): H 8.130 8.130 8.099 0.031 RESID 83 (S): N 115.818 115.818 114.804 1.014 RESID 83 (S): C 175.470 175.470 172.972 2.498 RESID 83 (S): CA 59.430 59.430 58.016 1.414 RESID 83 (S): CB 63.870 63.870 62.930 0.940 RESID 83 (S): H 8.007 8.007 8.256 -0.249 RESID 84 (G): N 110.518 110.518 108.386 2.132 RESID 84 (G): C 174.740 174.740 173.098 1.642 RESID 84 (G): CA 45.930 45.930 44.977 0.953 RESID 84 (G): H 8.099 8.099 7.850 0.249 RESID 85 (K): N 120.088 120.088 119.534 0.554 RESID 85 (K): CA 56.443 56.443 55.779 0.664 RESID 85 (K): CB 32.359 32.359 33.191 -0.831 RESID 85 (K): H 7.810 7.810 7.298 0.512 RESID 86 (F): N 118.766 118.766 114.761 4.005 RESID 86 (F): CA 57.810 57.810 60.485 -2.675 RESID 86 (F): CB 39.281 39.281 36.525 2.756 RESID 86 (F): H 7.911 7.911 7.643 0.268 RESID 87 (M): N 120.600 120.600 119.358 1.242 RESID 87 (M): CA 53.150 53.150 59.284 -6.134 RESID 87 (M): H 7.670 7.670 8.488 -0.818 RESID 88 (P): C 176.820 176.820 176.773 0.047 RESID 89 (A): N 124.300 124.300 121.194 3.106 RESID 89 (A): C 179.480 179.480 176.579 2.901 RESID 89 (A): CA 53.390 53.390 51.222 2.168 RESID 89 (A): CB 18.802 18.802 20.822 -2.020 RESID 89 (A): H 8.302 8.302 7.706 0.596 RESID 90 (G): N 107.011 107.011 105.985 1.026 RESID 90 (G): C 174.920 174.920 175.126 -0.206 RESID 90 (G): CA 45.880 45.880 44.824 1.056 RESID 90 (G): H 8.341 8.341 8.335 0.006 RESID 91 (L): N 120.873 120.873 123.720 -2.847 RESID 91 (L): C 177.250 177.250 178.209 -0.959 RESID 91 (L): CA 56.100 56.100 58.188 -2.088 RESID 91 (L): CB 42.094 42.094 42.215 -0.121 RESID 91 (L): H 7.732 7.732 8.010 -0.278 RESID 92 (I): N 118.245 118.245 118.622 -0.377 RESID 92 (I): C 177.130 177.130 176.820 0.310 RESID 92 (I): CA 60.914 60.914 64.497 -3.583 RESID 92 (I): CB 38.128 38.128 37.766 0.362 RESID 92 (I): H 7.668 7.668 8.195 -0.527 RESID 93 (A): N 127.523 127.523 121.605 5.918 RESID 93 (A): C 179.370 179.370 179.699 -0.329 RESID 93 (A): CA 52.838 52.838 55.333 -2.495 RESID 93 (A): CB 19.019 19.019 18.020 0.999 RESID 93 (A): H 8.110 8.110 8.242 -0.132 RESID 94 (G): N 109.013 109.013 107.247 1.766 RESID 94 (G): C 175.290 175.290 175.891 -0.601 RESID 94 (G): CA 45.420 45.420 46.995 -1.575 RESID 94 (G): H 8.180 8.180 8.010 0.170 RESID 95 (A): N 123.130 123.130 124.163 -1.033 RESID 95 (A): C 180.040 180.040 179.726 0.314 RESID 95 (A): H 8.230 8.230 8.219 0.011 RESID 96 (S): N 114.606 114.606 114.728 -0.122 RESID 96 (S): C 176.140 176.140 176.838 -0.698 RESID 96 (S): H 7.915 7.915 8.060 -0.145 RESID 97 (L): N 122.651 122.651 123.257 -0.606 RESID 97 (L): C 179.140 179.140 178.587 0.553 RESID 97 (L): H 8.066 8.066 8.083 -0.017 RESID 99 (M): N 118.381 118.381 119.715 -1.334 RESID 99 (M): C 178.830 178.830 178.290 0.540 RESID 99 (M): CA 58.730 58.730 60.086 -1.356 RESID 99 (M): H 7.682 7.682 8.244 -0.562 RESID 100 (V): N 118.713 118.713 115.962 2.751 RESID 100 (V): C 177.930 177.930 177.691 0.239 RESID 100 (V): CA 66.230 66.230 65.970 0.260 RESID 100 (V): H 7.821 7.821 8.254 -0.433 RESID 101 (A): N 122.160 122.160 123.809 -1.649 RESID 101 (A): C 180.470 180.470 179.464 1.006 RESID 101 (A): CA 55.340 55.340 55.218 0.122 RESID 101 (A): H 8.110 8.110 8.089 0.021 RESID 102 (K): N 120.260 120.260 120.152 0.108 RESID 102 (K): C 177.490 177.490 179.746 -2.256 RESID 102 (K): CA 57.490 57.490 59.327 -1.837 RESID 102 (K): H 7.870 7.870 8.136 -0.266 RESID 103 (V): N 120.410 120.410 117.625 2.785 RESID 103 (V): C 176.240 176.240 177.332 -1.092 RESID 103 (V): CA 65.720 65.720 65.412 0.308 RESID 103 (V): H 7.990 7.990 8.004 -0.014 RESID 104 (G): N 108.926 108.926 107.852 1.074 RESID 104 (G): C 175.150 175.150 174.208 0.942 RESID 104 (G): CA 47.650 47.650 46.333 1.317 RESID 104 (G): H 8.477 8.477 7.662 0.815 RESID 105 (V): N 119.350 119.350 118.736 0.614 RESID 105 (V): C 178.390 178.390 174.304 4.086 RESID 105 (V): CA 66.140 66.140 62.454 3.686 RESID 105 (V): H 8.310 8.310 7.789 0.521 RESID 106 (S): N 115.964 115.964 121.419 -5.455 RESID 106 (S): C 177.250 177.250 172.742 4.508 RESID 106 (S): CA 61.130 61.130 59.431 1.699 RESID 106 (S): H 7.815 7.815 8.509 -0.694 RESID 107 (M): N 120.190 120.190 120.759 -0.569 RESID 107 (M): C 177.190 177.190 175.356 1.834 RESID 107 (M): CA 57.450 57.450 54.811 2.639 RESID 107 (M): H 7.820 7.820 7.875 -0.055 RESID 108 (F): N 117.325 117.325 123.729 -6.404 RESID 108 (F): C 175.740 175.740 175.432 0.308 RESID 108 (F): CA 58.870 58.870 60.905 -2.035 RESID 108 (F): H 7.735 7.735 8.855 -1.120 RESID 109 (N): N 118.878 118.878 113.976 4.902 RESID 109 (N): C 174.830 174.830 174.279 0.551 RESID 109 (N): CA 53.060 53.060 52.687 0.373 RESID 109 (N): CB 39.065 39.065 39.342 -0.277 RESID 109 (N): H 7.907 7.907 8.115 -0.208 RESID 110 (R): N 122.870 122.870 120.362 2.508 RESID 110 (R): CA 54.150 54.150 54.154 -0.004 RESID 110 (R): H 7.894 7.894 8.425 -0.531 RESID 111 (P): C 176.590 176.590 176.012 0.578 N HA C CA CB H RESID 3 (D): -1.752 -0.429 0.543 0.093 -0.924 0.019 RESID 4 (T): 1.483 0.451 -0.298 -0.395 -0.406 -0.152 RESID 5 (S): -2.038 0.120 -0.851 -0.999 -0.042 -0.341 RESID 6 (S): 3.040 0.156 0.646 -1.468 1.365 -0.065 RESID 7 (V): 1.973 ----- 1.007 1.863 -0.627 -0.523 RESID 8 (V): 7.703 ----- ----- -0.966 ----- -0.510 RESID 9 (P): ----- ----- 0.496 1.528 ----- ----- RESID 10 (L): 3.001 ----- 0.300 -2.457 0.916 -0.510 RESID 11 (H): -1.313 0.270 -2.624 -3.539 -1.560 0.059 RESID 12 (W): ----- ----- -1.162 ----- ----- ----- RESID 13 (F): 0.447 0.126 -0.728 -2.277 -0.623 -1.181 RESID 14 (G): 1.179 ----- 0.138 -0.119 ----- -0.813 RESID 15 (F): -1.575 0.033 0.040 0.243 -0.243 -0.525 RESID 16 (G): -0.105 ----- -1.207 0.006 ----- -0.593 RESID 17 (Y): -1.220 ----- -0.658 -0.105 0.043 0.067 RESID 18 (A): -0.364 -0.063 -0.519 -0.223 -0.117 -0.367 RESID 19 (A): -0.782 ----- ----- -0.047 -0.556 -0.051 RESID 20 (L): 0.047 ----- ----- -5.905 ----- 0.046 RESID 21 (V): -1.165 ----- 0.677 -0.835 0.409 -0.426 RESID 22 (A): 1.517 0.242 -0.004 -1.129 0.323 -0.463 RESID 23 (S): -1.303 -0.007 -1.153 -2.464 0.608 -0.603 RESID 24 (G): 1.293 ----- 0.562 -0.349 ----- -0.420 RESID 25 (G): -0.697 ----- -0.656 -0.461 ----- 0.300 RESID 26 (I): -2.871 ----- -0.832 -1.751 -0.175 -0.085 RESID 27 (I): 1.113 ----- -0.115 -0.356 0.917 -0.652 RESID 28 (G): -0.259 ----- -0.595 0.188 ----- 0.404 RESID 29 (Y): -1.701 ----- -1.053 -0.516 0.065 -0.361 RESID 30 (V): 3.401 ----- 0.836 -0.026 -0.861 -0.545 RESID 31 (K): 2.669 ----- 2.178 -0.457 0.635 0.418 RESID 32 (A): 1.077 -0.134 1.704 1.009 -0.285 0.113 RESID 33 (G): -1.160 ----- 0.344 0.580 ----- -0.462 RESID 34 (S): 1.065 -0.463 0.772 0.995 -1.118 0.071 RESID 35 (V): 3.206 ----- ----- 1.581 -1.411 -0.036 RESID 37 (S): -1.731 ----- ----- -0.266 0.224 0.150 RESID 38 (L): 3.009 ----- -1.823 -0.294 0.053 0.054 RESID 39 (A): 0.914 ----- ----- -0.357 ----- 0.446 RESID 40 (A): 0.497 ----- 0.163 0.371 -0.280 -0.019 RESID 41 (G): -2.866 ----- -1.053 0.123 ----- 0.209 RESID 42 (L): -0.303 ----- ----- -0.123 0.335 -0.135 RESID 43 (L): -0.363 ----- 0.527 -0.720 0.433 -0.151 RESID 44 (F): -1.361 0.105 0.824 -0.880 -0.614 -0.001 RESID 45 (G): -0.490 ----- 0.715 -0.556 ----- 0.227 RESID 46 (S): -1.004 ----- -0.664 -0.522 0.199 0.078 RESID 47 (L): 0.509 ----- 1.224 -0.949 -0.589 -0.080 RESID 48 (A): -0.117 ----- 0.239 0.213 -0.041 0.200 RESID 49 (G): -1.096 ----- -0.581 -0.759 ----- 0.051 RESID 50 (L): -0.475 ----- -0.822 -1.355 0.059 -0.429 RESID 51 (G): -0.078 ----- -1.025 -0.609 ----- 0.624 RESID 52 (A): -1.532 -0.072 1.125 -0.541 -0.831 -0.430 RESID 53 (Y): 3.769 ----- 2.385 1.599 1.830 0.533 RESID 54 (Q): 1.929 ----- ----- -0.172 -3.002 0.316 RESID 55 (L): 0.836 -0.195 2.862 -0.367 -1.535 0.584 RESID 56 (S): -4.209 ----- 1.829 0.143 0.052 -0.460 RESID 57 (Q): 1.081 -0.046 2.126 -0.970 -0.452 -0.438 RESID 58 (D): -1.721 ----- ----- -2.650 ----- -0.356 RESID 59 (P): ----- ----- -0.807 ----- ----- ----- RESID 60 (R): -1.630 ----- -0.468 -1.677 -0.716 -0.224 RESID 61 (N): 0.367 ----- ----- -0.961 0.130 -0.373 RESID 62 (V): -0.485 ----- ----- -1.258 -0.400 0.191 RESID 63 (W): 0.144 0.236 -1.015 -0.839 0.534 -0.304 RESID 64 (V): 0.654 ----- 1.207 0.239 0.068 -0.108 RESID 65 (F): 1.994 -0.009 1.197 1.296 0.381 0.127 RESID 66 (L): 0.297 ----- 0.525 0.272 -0.010 0.510 RESID 67 (A): 1.263 0.470 0.453 -0.508 ----- 0.281 RESID 68 (T): -4.695 ----- -1.144 -2.649 1.226 -0.142 RESID 69 (S): 0.633 ----- -0.847 -1.154 ----- -0.529 RESID 70 (G): 1.459 ----- -0.470 -0.927 ----- 0.160 RESID 71 (T): -1.612 ----- -0.405 -0.231 -0.014 -0.094 RESID 72 (L): -0.215 ----- 0.073 -1.098 ----- -0.266 RESID 73 (A): 1.466 ----- 0.575 0.695 -0.600 -0.418 RESID 74 (G): -1.575 ----- ----- 0.589 ----- 0.246 RESID 75 (I): 1.407 ----- 1.967 0.723 -0.647 -0.043 RESID 76 (M): 3.815 ----- ----- 2.973 ----- 0.634 RESID 77 (G): 2.552 ----- ----- 0.573 ----- -0.178 RESID 78 (M): 2.241 ----- ----- -1.055 ----- -0.366 RESID 79 (R): -0.570 ----- ----- -3.457 ----- 0.101 RESID 81 (Y): ----- ----- 0.225 ----- ----- ----- RESID 82 (H): -0.272 ----- -0.205 -0.599 ----- 0.031 RESID 83 (S): 1.014 ----- 2.498 1.414 0.940 -0.249 RESID 84 (G): 2.132 ----- 1.642 0.953 ----- 0.249 RESID 85 (K): 0.554 ----- ----- 0.664 -0.831 0.512 RESID 86 (F): 4.005 ----- ----- -2.675 2.756 0.268 RESID 87 (M): 1.242 ----- ----- -6.134 ----- -0.818 RESID 88 (P): ----- ----- 0.047 ----- ----- ----- RESID 89 (A): 3.106 ----- 2.901 2.168 -2.020 0.596 RESID 90 (G): 1.026 ----- -0.206 1.056 ----- 0.006 RESID 91 (L): -2.847 ----- -0.959 -2.088 -0.121 -0.278 RESID 92 (I): -0.377 ----- 0.310 -3.583 0.362 -0.527 RESID 93 (A): 5.918 ----- -0.329 -2.495 0.999 -0.132 RESID 94 (G): 1.766 ----- -0.601 -1.575 ----- 0.170 RESID 95 (A): -1.033 ----- 0.314 ----- ----- 0.011 RESID 96 (S): -0.122 ----- -0.698 ----- ----- -0.145 RESID 97 (L): -0.606 ----- 0.553 ----- ----- -0.017 RESID 99 (M): -1.334 ----- 0.540 -1.356 ----- -0.562 RESID 100 (V): 2.751 ----- 0.239 0.260 ----- -0.433 RESID 101 (A): -1.649 ----- 1.006 0.122 ----- 0.021 RESID 102 (K): 0.108 ----- -2.256 -1.837 ----- -0.266 RESID 103 (V): 2.785 ----- -1.092 0.308 ----- -0.014 RESID 104 (G): 1.074 ----- 0.942 1.317 ----- 0.815 RESID 105 (V): 0.614 ----- 4.086 3.686 ----- 0.521 RESID 106 (S): -5.455 ----- 4.508 1.699 ----- -0.694 RESID 107 (M): -0.569 ----- 1.834 2.639 ----- -0.055 RESID 108 (F): -6.404 ----- 0.308 -2.035 ----- -1.120 RESID 109 (N): 4.902 ----- 0.551 0.373 -0.277 -0.208 RESID 110 (R): 2.508 ----- ----- -0.004 ----- -0.531 RESID 111 (P): ----- ----- 0.578 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 100 Average Difference: -0.335 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 35 Average Difference: -0.094 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 87 Average Difference: -0.281 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 98 Average Difference: 0.455 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 58 Average Difference: 0.105 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 100 Average Difference: 0.109 +/- 0.387 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.311 1.859 RESID 3 (D): N 120.369 120.369 121.157 -0.788 RESID 3 (D): HA 4.150 4.150 4.665 -0.515 RESID 3 (D): C 176.980 176.980 176.397 0.583 RESID 3 (D): CA 54.837 54.837 54.115 0.722 RESID 3 (D): CB 40.796 40.796 41.540 -0.744 RESID 3 (D): H 8.275 8.275 8.425 -0.150 RESID 4 (T): N 114.220 114.220 114.668 -0.448 RESID 4 (T): HA 4.636 4.636 4.167 0.469 RESID 4 (T): C 175.530 175.530 175.446 0.084 RESID 4 (T): CA 62.790 62.790 62.825 -0.035 RESID 4 (T): CB 69.134 69.134 69.825 -0.691 RESID 4 (T): H 7.990 7.990 8.106 -0.116 RESID 5 (S): N 117.664 117.664 117.184 0.480 RESID 5 (S): HA 4.296 4.296 4.256 0.040 RESID 5 (S): C 175.200 175.200 174.489 0.711 RESID 5 (S): CA 59.443 59.443 60.733 -1.290 RESID 5 (S): CB 63.438 63.438 63.443 -0.005 RESID 5 (S): H 8.255 8.255 8.541 -0.286 RESID 6 (S): N 117.093 117.093 115.689 1.404 RESID 6 (S): HA 4.317 4.317 4.160 0.157 RESID 6 (S): C 174.770 174.770 174.909 -0.139 RESID 6 (S): CA 58.737 58.737 58.858 -0.121 RESID 6 (S): CB 63.656 63.656 63.845 -0.189 RESID 6 (S): H 8.050 8.050 7.886 0.164 RESID 7 (V): N 119.995 119.995 120.243 -0.248 RESID 7 (V): C 176.150 176.150 175.517 0.633 RESID 7 (V): CA 62.743 62.743 64.699 -1.956 RESID 7 (V): CB 32.215 32.215 30.794 1.421 RESID 7 (V): H 7.775 7.775 8.359 -0.584 RESID 8 (V): N 121.090 121.090 117.942 3.148 RESID 8 (V): CA 60.910 60.910 59.807 1.103 RESID 8 (V): H 7.730 7.730 7.801 -0.071 RESID 9 (P): C 178.410 178.410 177.258 1.152 RESID 9 (P): CA 63.510 63.510 61.524 1.986 RESID 10 (L): N 121.410 121.410 122.092 -0.682 RESID 10 (L): C 178.910 178.910 178.546 0.364 RESID 10 (L): CA 56.850 56.850 58.861 -2.011 RESID 10 (L): CB 41.445 41.445 41.496 -0.051 RESID 10 (L): H 7.930 7.930 8.281 -0.351 RESID 11 (H): N 116.900 116.900 114.677 2.223 RESID 11 (H): HA 4.631 4.631 4.314 0.317 RESID 11 (H): C 174.990 174.990 177.781 -2.791 RESID 11 (H): CA 57.000 57.000 59.123 -2.123 RESID 11 (H): CB 27.960 27.960 28.366 -0.406 RESID 11 (H): H 8.384 8.384 8.236 0.148 RESID 12 (W): C 177.660 177.660 178.780 -1.120 RESID 13 (F): N 119.238 119.238 119.206 0.032 RESID 13 (F): HA 4.288 4.288 4.253 0.035 RESID 13 (F): C 177.410 177.410 178.035 -0.625 RESID 13 (F): CA 60.698 60.698 62.402 -1.704 RESID 13 (F): CB 38.344 38.344 38.523 -0.179 RESID 13 (F): H 7.883 7.883 8.805 -0.922 RESID 14 (G): N 107.209 107.209 106.840 0.369 RESID 14 (G): C 176.220 176.220 176.267 -0.047 RESID 14 (G): CA 47.080 47.080 47.302 -0.222 RESID 14 (G): H 7.911 7.911 8.205 -0.294 RESID 15 (F): N 121.880 121.880 122.678 -0.798 RESID 15 (F): HA 4.413 4.413 4.314 0.099 RESID 15 (F): C 177.840 177.840 178.013 -0.173 RESID 15 (F): CA 60.090 60.090 61.122 -1.032 RESID 15 (F): CB 38.849 38.849 38.807 0.042 RESID 15 (F): H 7.900 7.900 8.505 -0.605 RESID 16 (G): N 107.640 107.640 107.338 0.302 RESID 16 (G): C 174.910 174.910 175.723 -0.813 RESID 16 (G): CA 47.330 47.330 47.084 0.246 RESID 16 (G): H 8.320 8.320 8.657 -0.337 RESID 17 (Y): N 121.804 121.804 123.713 -1.909 RESID 17 (Y): C 177.120 177.120 176.938 0.182 RESID 17 (Y): CA 61.670 61.670 61.068 0.602 RESID 17 (Y): CB 38.401 38.401 38.542 -0.141 RESID 17 (Y): H 8.365 8.365 8.319 0.046 RESID 18 (A): N 120.785 120.785 121.140 -0.355 RESID 18 (A): HA 3.883 3.883 3.695 0.188 RESID 18 (A): C 178.790 178.790 179.113 -0.323 RESID 18 (A): CA 55.040 55.040 55.000 0.040 RESID 18 (A): CB 17.721 17.721 17.931 -0.210 RESID 18 (A): H 7.949 7.949 8.298 -0.349 RESID 19 (A): N 120.210 120.210 120.816 -0.606 RESID 19 (A): CA 54.850 54.850 54.771 0.079 RESID 19 (A): CB 17.721 17.721 18.199 -0.478 RESID 19 (A): H 7.870 7.870 8.058 -0.188 RESID 20 (L): N 120.090 120.090 120.149 -0.059 RESID 20 (L): CA 52.000 52.000 57.863 -5.863 RESID 20 (L): H 8.000 8.000 7.827 0.172 RESID 21 (V): N 118.299 118.299 119.681 -1.382 RESID 21 (V): C 178.920 178.920 178.070 0.850 RESID 21 (V): CA 65.620 65.620 66.518 -0.898 RESID 21 (V): CB 31.277 31.277 30.677 0.601 RESID 21 (V): H 7.947 7.947 7.926 0.021 RESID 22 (A): N 122.600 122.600 120.438 2.162 RESID 22 (A): HA 4.173 4.173 3.891 0.282 RESID 22 (A): C 179.540 179.540 179.684 -0.144 RESID 22 (A): CA 54.208 54.208 55.255 -1.047 RESID 22 (A): CB 18.442 18.442 17.933 0.509 RESID 22 (A): H 7.819 7.819 8.106 -0.287 RESID 23 (S): N 113.502 113.502 115.608 -2.106 RESID 23 (S): HA 4.015 4.015 3.987 0.028 RESID 23 (S): C 175.890 175.890 176.888 -0.998 RESID 23 (S): CA 60.490 60.490 62.642 -2.152 RESID 23 (S): CB 63.510 63.510 62.809 0.701 RESID 23 (S): H 7.826 7.826 8.167 -0.341 RESID 24 (G): N 109.939 109.939 108.496 1.443 RESID 24 (G): C 176.180 176.180 175.538 0.642 RESID 24 (G): CA 46.650 46.650 46.943 -0.293 RESID 24 (G): H 7.985 7.985 8.233 -0.248 RESID 25 (G): N 109.396 109.396 110.180 -0.784 RESID 25 (G): C 175.330 175.330 176.046 -0.716 RESID 25 (G): CA 46.170 46.170 46.736 -0.566 RESID 25 (G): H 8.235 8.235 7.955 0.280 RESID 26 (I): N 120.211 120.211 123.165 -2.954 RESID 26 (I): C 177.400 177.400 178.164 -0.764 RESID 26 (I): CA 63.830 63.830 65.715 -1.885 RESID 26 (I): CB 37.839 37.839 38.105 -0.266 RESID 26 (I): H 7.998 7.998 8.087 -0.089 RESID 27 (I): N 120.051 120.051 119.234 0.817 RESID 27 (I): C 177.900 177.900 178.114 -0.214 RESID 27 (I): CA 63.850 63.850 63.534 0.316 RESID 27 (I): CB 36.830 36.830 35.735 1.095 RESID 27 (I): H 7.998 7.998 8.720 -0.722 RESID 28 (G): N 107.531 107.531 107.443 0.088 RESID 28 (G): C 176.120 176.120 176.631 -0.511 RESID 28 (G): CA 46.800 46.800 46.479 0.321 RESID 28 (G): H 7.983 7.983 7.547 0.436 RESID 29 (Y): N 120.900 120.900 121.172 -0.272 RESID 29 (Y): C 176.530 176.530 177.704 -1.174 RESID 29 (Y): CA 60.730 60.730 61.234 -0.504 RESID 29 (Y): CB 38.488 38.488 38.670 -0.182 RESID 29 (Y): H 7.726 7.726 8.143 -0.417 RESID 30 (V): N 117.958 117.958 115.765 2.193 RESID 30 (V): C 177.600 177.600 176.309 1.291 RESID 30 (V): CA 64.375 64.375 64.132 0.243 RESID 30 (V): CB 31.421 31.421 32.720 -1.299 RESID 30 (V): H 7.849 7.849 8.373 -0.524 RESID 31 (K): N 120.116 120.116 117.310 2.806 RESID 31 (K): C 177.090 177.090 174.742 2.348 RESID 31 (K): CA 57.770 57.770 58.095 -0.325 RESID 31 (K): CB 32.215 32.215 31.454 0.761 RESID 31 (K): H 8.072 8.072 7.584 0.488 RESID 32 (A): N 122.082 122.082 120.850 1.232 RESID 32 (A): HA 4.241 4.241 4.373 -0.132 RESID 32 (A): C 178.780 178.780 176.171 2.609 RESID 32 (A): CA 53.260 53.260 52.061 1.199 RESID 32 (A): CB 18.730 18.730 20.158 -1.428 RESID 32 (A): H 7.786 7.786 7.537 0.249 RESID 33 (G): N 106.746 106.746 108.432 -1.686 RESID 33 (G): C 174.790 174.790 174.235 0.555 RESID 33 (G): CA 45.820 45.820 44.676 1.144 RESID 33 (G): H 7.964 7.964 8.314 -0.350 RESID 34 (S): N 115.541 115.541 116.925 -1.384 RESID 34 (S): HA 4.491 4.491 4.487 0.004 RESID 34 (S): C 174.920 174.920 175.689 -0.769 RESID 34 (S): CA 58.730 58.730 58.630 0.100 RESID 34 (S): CB 63.798 63.798 64.109 -0.311 RESID 34 (S): H 8.049 8.049 8.048 0.001 RESID 35 (V): N 121.887 121.887 125.982 -4.095 RESID 35 (V): CA 65.330 65.330 66.755 -1.425 RESID 35 (V): CB 29.330 29.330 30.926 -1.596 RESID 35 (V): H 8.332 8.332 8.854 -0.522 RESID 37 (S): N 113.762 113.762 113.931 -0.169 RESID 37 (S): CA 61.130 61.130 61.481 -0.351 RESID 37 (S): CB 62.789 62.789 62.885 -0.096 RESID 37 (S): H 7.924 7.924 8.113 -0.189 RESID 38 (L): N 124.450 124.450 122.135 2.315 RESID 38 (L): C 176.440 176.440 178.286 -1.846 RESID 38 (L): CA 57.360 57.360 57.969 -0.609 RESID 38 (L): CB 41.805 41.805 41.808 -0.003 RESID 38 (L): H 8.108 8.108 7.548 0.560 RESID 39 (A): N 121.290 121.290 120.492 0.798 RESID 39 (A): CA 54.610 54.610 55.073 -0.463 RESID 39 (A): H 8.250 8.250 7.809 0.441 RESID 40 (A): N 120.070 120.070 119.521 0.549 RESID 40 (A): C 179.910 179.910 179.675 0.235 RESID 40 (A): CA 55.110 55.110 54.946 0.164 RESID 40 (A): CB 18.081 18.081 18.421 -0.340 RESID 40 (A): H 8.145 8.145 8.256 -0.111 RESID 41 (G): N 104.977 104.977 107.568 -2.591 RESID 41 (G): C 174.870 174.870 175.910 -1.040 RESID 41 (G): CA 46.925 46.925 46.782 0.143 RESID 41 (G): H 8.103 8.103 7.960 0.143 RESID 42 (L): N 122.431 122.431 122.391 0.040 RESID 42 (L): CA 57.330 57.330 57.767 -0.437 RESID 42 (L): CB 41.805 41.805 41.990 -0.185 RESID 42 (L): H 7.796 7.796 7.756 0.040 RESID 43 (L): N 119.483 119.483 120.143 -0.660 RESID 43 (L): C 179.910 179.910 179.142 0.768 RESID 43 (L): CA 57.770 57.770 58.689 -0.919 RESID 43 (L): CB 41.372 41.372 41.840 -0.467 RESID 43 (L): H 7.862 7.862 7.824 0.038 RESID 44 (F): N 117.117 117.117 116.598 0.519 RESID 44 (F): HA 4.371 4.371 4.256 0.115 RESID 44 (F): C 178.530 178.530 178.315 0.215 RESID 44 (F): CA 60.150 60.150 60.643 -0.493 RESID 44 (F): CB 38.128 38.128 37.321 0.807 RESID 44 (F): H 8.343 8.343 8.073 0.270 RESID 45 (G): N 107.605 107.605 108.671 -1.066 RESID 45 (G): C 176.400 176.400 175.642 0.758 RESID 45 (G): CA 46.750 46.750 47.347 -0.597 RESID 45 (G): H 8.150 8.150 7.657 0.493 RESID 46 (S): N 117.713 117.713 118.207 -0.494 RESID 46 (S): C 176.130 176.130 176.779 -0.649 RESID 46 (S): CA 61.240 61.240 61.442 -0.202 RESID 46 (S): CB 63.294 63.294 63.114 0.180 RESID 46 (S): H 7.942 7.942 7.909 0.033 RESID 47 (L): N 121.618 121.618 122.149 -0.531 RESID 47 (L): C 178.510 178.510 178.328 0.182 RESID 47 (L): CA 56.760 56.760 58.205 -1.445 RESID 47 (L): CB 41.156 41.156 41.575 -0.419 RESID 47 (L): H 7.910 7.910 7.995 -0.085 RESID 48 (A): N 121.557 121.557 120.377 1.180 RESID 48 (A): C 180.040 180.040 179.902 0.138 RESID 48 (A): CA 54.550 54.550 55.181 -0.631 RESID 48 (A): CB 18.081 18.081 17.854 0.227 RESID 48 (A): H 7.878 7.878 8.176 -0.298 RESID 49 (G): N 106.435 106.435 107.423 -0.988 RESID 49 (G): C 175.740 175.740 175.939 -0.199 RESID 49 (G): CA 46.280 46.280 46.814 -0.534 RESID 49 (G): H 8.085 8.085 8.167 -0.082 RESID 50 (L): N 121.230 121.230 122.650 -1.420 RESID 50 (L): C 178.390 178.390 180.057 -1.667 RESID 50 (L): CA 56.430 56.430 58.520 -2.090 RESID 50 (L): CB 41.661 41.661 41.203 0.458 RESID 50 (L): H 7.770 7.770 8.006 -0.236 RESID 51 (G): N 106.525 106.525 106.669 -0.144 RESID 51 (G): C 174.820 174.820 175.590 -0.770 RESID 51 (G): CA 46.290 46.290 47.010 -0.720 RESID 51 (G): H 8.090 8.090 7.902 0.188 RESID 52 (A): N 122.773 122.773 124.246 -1.473 RESID 52 (A): HA 4.102 4.102 4.101 0.001 RESID 52 (A): C 178.320 178.320 178.624 -0.304 RESID 52 (A): CA 53.420 53.420 54.379 -0.959 RESID 52 (A): CB 18.442 18.442 18.796 -0.354 RESID 52 (A): H 7.819 7.819 8.015 -0.196 RESID 53 (Y): N 118.481 118.481 116.800 1.681 RESID 53 (Y): C 176.390 176.390 173.914 2.476 RESID 53 (Y): CA 59.000 59.000 56.740 2.260 RESID 53 (Y): CB 38.344 38.344 37.394 0.950 RESID 53 (Y): H 7.794 7.794 7.785 0.009 RESID 54 (Q): N 120.770 120.770 115.919 4.851 RESID 54 (Q): CA 56.560 56.560 56.824 -0.264 RESID 54 (Q): CB 28.648 28.648 25.547 3.101 RESID 54 (Q): H 8.033 8.033 8.512 -0.479 RESID 55 (L): N 121.847 121.847 122.597 -0.750 RESID 55 (L): HA 4.170 4.170 4.560 -0.390 RESID 55 (L): C 177.790 177.790 176.442 1.348 RESID 55 (L): CA 56.010 56.010 56.428 -0.418 RESID 55 (L): CB 41.805 41.805 43.899 -2.094 RESID 55 (L): H 8.018 8.018 8.033 -0.015 RESID 56 (S): N 113.937 113.937 114.205 -0.268 RESID 56 (S): C 174.710 174.710 173.563 1.147 RESID 56 (S): CA 59.050 59.050 58.734 0.316 RESID 56 (S): CB 63.554 63.554 62.690 0.864 RESID 56 (S): H 7.892 7.892 8.205 -0.313 RESID 57 (Q): N 120.154 120.154 120.232 -0.078 RESID 57 (Q): HA 4.243 4.243 4.458 -0.215 RESID 57 (Q): C 175.760 175.760 174.262 1.498 RESID 57 (Q): CA 55.650 55.650 56.079 -0.429 RESID 57 (Q): CB 29.548 29.548 29.782 -0.234 RESID 57 (Q): H 7.625 7.625 8.145 -0.520 RESID 58 (D): N 120.090 120.090 119.059 1.031 RESID 58 (D): CA 52.000 52.000 51.847 0.153 RESID 58 (D): H 8.000 8.000 8.031 -0.031 RESID 59 (P): C 177.890 177.890 178.603 -0.713 RESID 60 (R): N 117.806 117.806 119.743 -1.937 RESID 60 (R): C 178.330 178.330 178.732 -0.402 RESID 60 (R): CA 58.895 58.895 59.579 -0.684 RESID 60 (R): CB 29.202 29.202 29.267 -0.065 RESID 60 (R): H 8.402 8.402 8.597 -0.195 RESID 61 (N): N 116.920 116.920 116.522 0.398 RESID 61 (N): CA 55.300 55.300 56.141 -0.841 RESID 61 (N): CB 38.067 38.067 37.631 0.436 RESID 61 (N): H 7.930 7.930 8.334 -0.404 RESID 62 (V): N 120.795 120.795 121.178 -0.383 RESID 62 (V): CA 65.927 65.927 66.296 -0.369 RESID 62 (V): CB 30.994 30.994 31.451 -0.457 RESID 62 (V): H 7.783 7.783 7.713 0.070 RESID 63 (W): N 120.550 120.550 120.827 -0.277 RESID 63 (W): HA 4.417 4.417 4.309 0.108 RESID 63 (W): C 177.850 177.850 178.748 -0.898 RESID 63 (W): CA 60.130 60.130 61.240 -1.110 RESID 63 (W): CB 29.313 29.313 29.261 0.052 RESID 63 (W): H 7.760 7.760 8.165 -0.405 RESID 64 (V): N 117.896 117.896 118.222 -0.326 RESID 64 (V): C 179.270 179.270 178.232 1.038 RESID 64 (V): CA 66.530 66.530 66.682 -0.152 RESID 64 (V): CB 31.308 31.308 31.320 -0.012 RESID 64 (V): H 7.905 7.905 8.127 -0.222 RESID 65 (F): N 122.086 122.086 121.209 0.877 RESID 65 (F): HA 4.225 4.225 4.413 -0.188 RESID 65 (F): C 177.760 177.760 176.762 0.998 RESID 65 (F): CA 61.290 61.290 60.578 0.712 RESID 65 (F): CB 38.560 38.560 38.990 -0.430 RESID 65 (F): H 7.857 7.857 8.447 -0.590 RESID 66 (L): N 121.304 121.304 122.304 -1.000 RESID 66 (L): C 179.060 179.060 178.072 0.988 RESID 66 (L): CA 57.800 57.800 57.921 -0.121 RESID 66 (L): CB 41.300 41.300 41.470 -0.170 RESID 66 (L): H 8.326 8.326 8.085 0.241 RESID 67 (A): N 120.420 120.420 119.194 1.226 RESID 67 (A): HA 4.396 4.396 4.052 0.344 RESID 67 (A): C 180.180 180.180 179.745 0.435 RESID 67 (A): CA 54.590 54.590 55.405 -0.815 RESID 67 (A): H 8.283 8.283 8.257 0.026 RESID 68 (T): N 111.152 111.152 115.552 -4.400 RESID 68 (T): C 175.830 175.830 176.748 -0.918 RESID 68 (T): CA 64.159 64.159 66.791 -2.632 RESID 68 (T): CB 69.711 69.711 68.372 1.339 RESID 68 (T): H 7.951 7.951 7.932 0.019 RESID 69 (S): N 117.883 117.883 116.501 1.382 RESID 69 (S): C 176.000 176.000 177.128 -1.128 RESID 69 (S): CA 60.730 60.730 61.116 -0.386 RESID 69 (S): H 7.839 7.839 8.013 -0.174 RESID 70 (G): N 111.078 111.078 110.266 0.812 RESID 70 (G): C 175.830 175.830 175.845 -0.015 RESID 70 (G): CA 46.710 46.710 47.597 -0.887 RESID 70 (G): H 8.269 8.269 8.117 0.152 RESID 71 (T): N 117.727 117.727 117.206 0.521 RESID 71 (T): C 176.110 176.110 176.640 -0.530 RESID 71 (T): CA 66.178 66.178 65.060 1.118 RESID 71 (T): CB 68.630 68.630 68.798 -0.168 RESID 71 (T): H 7.823 7.823 7.834 -0.011 RESID 72 (L): N 121.422 121.422 121.898 -0.476 RESID 72 (L): C 178.620 178.620 178.662 -0.042 RESID 72 (L): CA 57.690 57.690 58.742 -1.052 RESID 72 (L): H 7.846 7.846 8.187 -0.341 RESID 73 (A): N 121.160 121.160 118.457 2.703 RESID 73 (A): C 180.440 180.440 179.430 1.010 RESID 73 (A): CA 55.180 55.180 53.682 1.498 RESID 73 (A): CB 17.865 17.865 18.589 -0.724 RESID 73 (A): H 8.050 8.050 8.313 -0.263 RESID 74 (G): N 106.017 106.017 108.598 -2.581 RESID 74 (G): CA 47.010 47.010 46.660 0.350 RESID 74 (G): H 8.132 8.132 7.775 0.357 RESID 75 (I): N 122.030 122.030 120.146 1.884 RESID 75 (I): C 178.530 178.530 176.558 1.972 RESID 75 (I): CA 64.730 64.730 63.962 0.769 RESID 75 (I): CB 37.767 37.767 37.941 -0.174 RESID 75 (I): H 7.930 7.930 8.005 -0.075 RESID 76 (M): N 117.920 117.920 117.679 0.241 RESID 76 (M): CA 57.810 57.810 54.612 3.198 RESID 76 (M): H 8.140 8.140 7.385 0.755 RESID 77 (G): N 109.118 109.118 106.391 2.727 RESID 77 (G): CA 45.771 45.771 44.492 1.279 RESID 77 (G): H 7.920 7.920 8.108 -0.188 RESID 78 (M): N 119.220 119.220 120.722 -1.502 RESID 78 (M): CA 55.810 55.810 56.096 -0.286 RESID 78 (M): H 7.950 7.950 8.338 -0.388 RESID 79 (R): N 120.090 120.090 121.927 -1.837 RESID 79 (R): CA 52.000 52.000 56.741 -4.741 RESID 79 (R): H 8.000 8.000 7.861 0.139 RESID 81 (Y): C 176.310 176.310 174.973 1.337 RESID 82 (H): N 118.270 118.270 119.901 -1.631 RESID 82 (H): C 174.940 174.940 174.707 0.233 RESID 82 (H): CA 55.850 55.850 57.680 -1.830 RESID 82 (H): H 8.130 8.130 8.328 -0.198 RESID 83 (S): N 115.818 115.818 114.028 1.790 RESID 83 (S): C 175.470 175.470 174.001 1.469 RESID 83 (S): CA 59.430 59.430 58.459 0.971 RESID 83 (S): CB 63.870 63.870 65.060 -1.190 RESID 83 (S): H 8.007 8.007 8.561 -0.554 RESID 84 (G): N 110.518 110.518 112.441 -1.923 RESID 84 (G): C 174.740 174.740 174.317 0.423 RESID 84 (G): CA 45.930 45.930 45.133 0.797 RESID 84 (G): H 8.099 8.099 8.515 -0.416 RESID 85 (K): N 120.088 120.088 123.809 -3.721 RESID 85 (K): CA 56.443 56.443 56.479 -0.036 RESID 85 (K): CB 32.359 32.359 31.421 0.938 RESID 85 (K): H 7.810 7.810 8.717 -0.907 RESID 86 (F): N 118.766 118.766 118.062 0.704 RESID 86 (F): CA 57.810 57.810 57.946 -0.135 RESID 86 (F): CB 39.281 39.281 39.800 -0.519 RESID 86 (F): H 7.911 7.911 7.739 0.172 RESID 87 (M): N 120.600 120.600 121.792 -1.192 RESID 87 (M): CA 53.150 53.150 54.811 -1.661 RESID 87 (M): H 7.670 7.670 7.943 -0.273 RESID 88 (P): C 176.820 176.820 175.464 1.356 RESID 89 (A): N 124.300 124.300 123.877 0.423 RESID 89 (A): C 179.480 179.480 176.069 3.411 RESID 89 (A): CA 53.390 53.390 53.114 0.276 RESID 89 (A): CB 18.802 18.802 19.395 -0.593 RESID 89 (A): H 8.302 8.302 8.300 0.002 RESID 90 (G): N 107.011 107.011 108.006 -0.995 RESID 90 (G): C 174.920 174.920 174.850 0.070 RESID 90 (G): CA 45.880 45.880 44.822 1.058 RESID 90 (G): H 8.341 8.341 7.974 0.367 RESID 91 (L): N 120.873 120.873 122.531 -1.658 RESID 91 (L): C 177.250 177.250 178.669 -1.419 RESID 91 (L): CA 56.100 56.100 57.939 -1.839 RESID 91 (L): CB 42.094 42.094 41.785 0.309 RESID 91 (L): H 7.732 7.732 8.198 -0.466 RESID 92 (I): N 118.245 118.245 116.647 1.598 RESID 92 (I): C 177.130 177.130 177.122 0.008 RESID 92 (I): CA 60.914 60.914 64.757 -3.844 RESID 92 (I): CB 38.128 38.128 36.481 1.647 RESID 92 (I): H 7.668 7.668 7.937 -0.269 RESID 93 (A): N 127.523 127.523 122.787 4.736 RESID 93 (A): C 179.370 179.370 179.765 -0.395 RESID 93 (A): CA 52.838 52.838 55.428 -2.590 RESID 93 (A): CB 19.019 19.019 17.577 1.442 RESID 93 (A): H 8.110 8.110 8.419 -0.309 RESID 94 (G): N 109.013 109.013 106.886 2.127 RESID 94 (G): C 175.290 175.290 175.938 -0.648 RESID 94 (G): CA 45.420 45.420 46.934 -1.514 RESID 94 (G): H 8.180 8.180 7.493 0.687 RESID 95 (A): N 123.130 123.130 124.483 -1.353 RESID 95 (A): C 180.040 180.040 179.584 0.456 RESID 95 (A): H 8.230 8.230 8.091 0.139 RESID 96 (S): N 114.606 114.606 114.227 0.379 RESID 96 (S): C 176.140 176.140 176.912 -0.772 RESID 96 (S): H 7.915 7.915 7.899 0.016 RESID 97 (L): N 122.651 122.651 122.923 -0.272 RESID 97 (L): C 179.140 179.140 178.701 0.439 RESID 97 (L): H 8.066 8.066 7.870 0.196 RESID 99 (M): N 118.381 118.381 118.712 -0.331 RESID 99 (M): C 178.830 178.830 178.602 0.228 RESID 99 (M): CA 58.730 58.730 59.667 -0.937 RESID 99 (M): H 7.682 7.682 8.097 -0.415 RESID 100 (V): N 118.713 118.713 118.362 0.351 RESID 100 (V): C 177.930 177.930 177.482 0.448 RESID 100 (V): CA 66.230 66.230 66.990 -0.760 RESID 100 (V): H 7.821 7.821 8.046 -0.225 RESID 101 (A): N 122.160 122.160 122.062 0.098 RESID 101 (A): C 180.470 180.470 179.505 0.965 RESID 101 (A): CA 55.340 55.340 55.367 -0.028 RESID 101 (A): H 8.110 8.110 7.828 0.282 RESID 102 (K): N 120.260 120.260 119.112 1.148 RESID 102 (K): C 177.490 177.490 179.485 -1.995 RESID 102 (K): CA 57.490 57.490 59.451 -1.961 RESID 102 (K): H 7.870 7.870 8.024 -0.154 RESID 103 (V): N 120.410 120.410 118.806 1.604 RESID 103 (V): C 176.240 176.240 177.823 -1.583 RESID 103 (V): CA 65.720 65.720 65.858 -0.138 RESID 103 (V): H 7.990 7.990 8.064 -0.074 RESID 104 (G): N 108.926 108.926 107.759 1.167 RESID 104 (G): C 175.150 175.150 174.303 0.847 RESID 104 (G): CA 47.650 47.650 46.042 1.608 RESID 104 (G): H 8.477 8.477 7.912 0.565 RESID 105 (V): N 119.350 119.350 120.829 -1.479 RESID 105 (V): C 178.390 178.390 176.454 1.936 RESID 105 (V): CA 66.140 66.140 61.209 4.931 RESID 105 (V): H 8.310 8.310 7.951 0.359 RESID 106 (S): N 115.964 115.964 120.359 -4.395 RESID 106 (S): C 177.250 177.250 173.847 3.403 RESID 106 (S): CA 61.130 61.130 61.059 0.071 RESID 106 (S): H 7.815 7.815 8.782 -0.967 RESID 107 (M): N 120.190 120.190 119.492 0.698 RESID 107 (M): C 177.190 177.190 175.717 1.473 RESID 107 (M): CA 57.450 57.450 56.462 0.988 RESID 107 (M): H 7.820 7.820 8.207 -0.387 RESID 108 (F): N 117.325 117.325 120.231 -2.906 RESID 108 (F): C 175.740 175.740 176.909 -1.169 RESID 108 (F): CA 58.870 58.870 59.207 -0.337 RESID 108 (F): H 7.735 7.735 8.574 -0.839 RESID 109 (N): N 118.878 118.878 116.572 2.306 RESID 109 (N): C 174.830 174.830 174.712 0.118 RESID 109 (N): CA 53.060 53.060 54.174 -1.114 RESID 109 (N): CB 39.065 39.065 38.319 0.746 RESID 109 (N): H 7.907 7.907 8.339 -0.432 RESID 110 (R): N 122.870 122.870 117.928 4.942 RESID 110 (R): CA 54.150 54.150 57.024 -2.874 RESID 110 (R): H 7.894 7.894 8.615 -0.721 RESID 111 (P): C 176.590 176.590 176.225 0.365 N HA C CA CB H RESID 3 (D): -0.788 -0.515 0.583 0.722 -0.744 -0.150 RESID 4 (T): -0.448 0.469 0.084 -0.035 -0.691 -0.116 RESID 5 (S): 0.480 0.040 0.711 -1.290 -0.005 -0.286 RESID 6 (S): 1.404 0.157 -0.139 -0.121 -0.189 0.164 RESID 7 (V): -0.248 ----- 0.633 -1.956 1.421 -0.584 RESID 8 (V): 3.148 ----- ----- 1.103 ----- -0.071 RESID 9 (P): ----- ----- 1.152 1.986 ----- ----- RESID 10 (L): -0.682 ----- 0.364 -2.011 -0.051 -0.351 RESID 11 (H): 2.223 0.317 -2.791 -2.123 -0.406 0.148 RESID 12 (W): ----- ----- -1.120 ----- ----- ----- RESID 13 (F): 0.032 0.035 -0.625 -1.704 -0.179 -0.922 RESID 14 (G): 0.369 ----- -0.047 -0.222 ----- -0.294 RESID 15 (F): -0.798 0.099 -0.173 -1.032 0.042 -0.605 RESID 16 (G): 0.302 ----- -0.813 0.246 ----- -0.337 RESID 17 (Y): -1.909 ----- 0.182 0.602 -0.141 0.046 RESID 18 (A): -0.355 0.188 -0.323 0.040 -0.210 -0.349 RESID 19 (A): -0.606 ----- ----- 0.079 -0.478 -0.188 RESID 20 (L): -0.059 ----- ----- -5.863 ----- 0.172 RESID 21 (V): -1.382 ----- 0.850 -0.898 0.601 0.021 RESID 22 (A): 2.162 0.282 -0.144 -1.047 0.509 -0.287 RESID 23 (S): -2.106 0.028 -0.998 -2.152 0.701 -0.341 RESID 24 (G): 1.443 ----- 0.642 -0.293 ----- -0.248 RESID 25 (G): -0.784 ----- -0.716 -0.566 ----- 0.280 RESID 26 (I): -2.954 ----- -0.764 -1.885 -0.266 -0.089 RESID 27 (I): 0.817 ----- -0.214 0.316 1.095 -0.722 RESID 28 (G): 0.088 ----- -0.511 0.321 ----- 0.436 RESID 29 (Y): -0.272 ----- -1.174 -0.504 -0.182 -0.417 RESID 30 (V): 2.193 ----- 1.291 0.243 -1.299 -0.524 RESID 31 (K): 2.806 ----- 2.348 -0.325 0.761 0.488 RESID 32 (A): 1.232 -0.132 2.609 1.199 -1.428 0.249 RESID 33 (G): -1.686 ----- 0.555 1.144 ----- -0.350 RESID 34 (S): -1.384 0.004 -0.769 0.100 -0.311 0.001 RESID 35 (V): -4.095 ----- ----- -1.425 -1.596 -0.522 RESID 37 (S): -0.169 ----- ----- -0.351 -0.096 -0.189 RESID 38 (L): 2.315 ----- -1.846 -0.609 -0.003 0.560 RESID 39 (A): 0.798 ----- ----- -0.463 ----- 0.441 RESID 40 (A): 0.549 ----- 0.235 0.164 -0.340 -0.111 RESID 41 (G): -2.591 ----- -1.040 0.143 ----- 0.143 RESID 42 (L): 0.040 ----- ----- -0.437 -0.185 0.040 RESID 43 (L): -0.660 ----- 0.768 -0.919 -0.467 0.038 RESID 44 (F): 0.519 0.115 0.215 -0.493 0.807 0.270 RESID 45 (G): -1.066 ----- 0.758 -0.597 ----- 0.493 RESID 46 (S): -0.494 ----- -0.649 -0.202 0.180 0.033 RESID 47 (L): -0.531 ----- 0.182 -1.445 -0.419 -0.085 RESID 48 (A): 1.180 ----- 0.138 -0.631 0.227 -0.298 RESID 49 (G): -0.988 ----- -0.199 -0.534 ----- -0.082 RESID 50 (L): -1.420 ----- -1.667 -2.090 0.458 -0.236 RESID 51 (G): -0.144 ----- -0.770 -0.720 ----- 0.188 RESID 52 (A): -1.473 0.001 -0.304 -0.959 -0.354 -0.196 RESID 53 (Y): 1.681 ----- 2.476 2.260 0.950 0.009 RESID 54 (Q): 4.851 ----- ----- -0.264 3.101 -0.479 RESID 55 (L): -0.750 -0.390 1.348 -0.418 -2.094 -0.015 RESID 56 (S): -0.268 ----- 1.147 0.316 0.864 -0.313 RESID 57 (Q): -0.078 -0.215 1.498 -0.429 -0.234 -0.520 RESID 58 (D): 1.031 ----- ----- 0.153 ----- -0.031 RESID 59 (P): ----- ----- -0.713 ----- ----- ----- RESID 60 (R): -1.937 ----- -0.402 -0.684 -0.065 -0.195 RESID 61 (N): 0.398 ----- ----- -0.841 0.436 -0.404 RESID 62 (V): -0.383 ----- ----- -0.369 -0.457 0.070 RESID 63 (W): -0.277 0.108 -0.898 -1.110 0.052 -0.405 RESID 64 (V): -0.326 ----- 1.038 -0.152 -0.012 -0.222 RESID 65 (F): 0.877 -0.188 0.998 0.712 -0.430 -0.590 RESID 66 (L): -1.000 ----- 0.988 -0.121 -0.170 0.241 RESID 67 (A): 1.226 0.344 0.435 -0.815 ----- 0.026 RESID 68 (T): -4.400 ----- -0.918 -2.632 1.339 0.019 RESID 69 (S): 1.382 ----- -1.128 -0.386 ----- -0.174 RESID 70 (G): 0.812 ----- -0.015 -0.887 ----- 0.152 RESID 71 (T): 0.521 ----- -0.530 1.118 -0.168 -0.011 RESID 72 (L): -0.476 ----- -0.042 -1.052 ----- -0.341 RESID 73 (A): 2.703 ----- 1.010 1.498 -0.724 -0.263 RESID 74 (G): -2.581 ----- ----- 0.350 ----- 0.357 RESID 75 (I): 1.884 ----- 1.972 0.769 -0.174 -0.075 RESID 76 (M): 0.241 ----- ----- 3.198 ----- 0.755 RESID 77 (G): 2.727 ----- ----- 1.279 ----- -0.188 RESID 78 (M): -1.502 ----- ----- -0.286 ----- -0.388 RESID 79 (R): -1.837 ----- ----- -4.741 ----- 0.139 RESID 81 (Y): ----- ----- 1.337 ----- ----- ----- RESID 82 (H): -1.631 ----- 0.233 -1.830 ----- -0.198 RESID 83 (S): 1.790 ----- 1.469 0.971 -1.190 -0.554 RESID 84 (G): -1.923 ----- 0.423 0.797 ----- -0.416 RESID 85 (K): -3.721 ----- ----- -0.036 0.938 -0.907 RESID 86 (F): 0.704 ----- ----- -0.135 -0.519 0.172 RESID 87 (M): -1.192 ----- ----- -1.661 ----- -0.273 RESID 88 (P): ----- ----- 1.356 ----- ----- ----- RESID 89 (A): 0.423 ----- 3.411 0.276 -0.593 0.002 RESID 90 (G): -0.995 ----- 0.070 1.058 ----- 0.367 RESID 91 (L): -1.658 ----- -1.419 -1.839 0.309 -0.466 RESID 92 (I): 1.598 ----- 0.008 -3.844 1.647 -0.269 RESID 93 (A): 4.736 ----- -0.395 -2.590 1.442 -0.309 RESID 94 (G): 2.127 ----- -0.648 -1.514 ----- 0.687 RESID 95 (A): -1.353 ----- 0.456 ----- ----- 0.139 RESID 96 (S): 0.379 ----- -0.772 ----- ----- 0.016 RESID 97 (L): -0.272 ----- 0.439 ----- ----- 0.196 RESID 99 (M): -0.331 ----- 0.228 -0.937 ----- -0.415 RESID 100 (V): 0.351 ----- 0.448 -0.760 ----- -0.225 RESID 101 (A): 0.098 ----- 0.965 -0.028 ----- 0.282 RESID 102 (K): 1.148 ----- -1.995 -1.961 ----- -0.154 RESID 103 (V): 1.604 ----- -1.583 -0.138 ----- -0.074 RESID 104 (G): 1.167 ----- 0.847 1.608 ----- 0.565 RESID 105 (V): -1.479 ----- 1.936 4.931 ----- 0.359 RESID 106 (S): -4.395 ----- 3.403 0.071 ----- -0.967 RESID 107 (M): 0.698 ----- 1.473 0.988 ----- -0.387 RESID 108 (F): -2.906 ----- -1.169 -0.337 ----- -0.839 RESID 109 (N): 2.306 ----- 0.118 -1.114 0.746 -0.432 RESID 110 (R): 4.942 ----- ----- -2.874 ----- -0.721 RESID 111 (P): ----- ----- 0.365 ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.787 ppm Count: 100 Average Difference: -0.007 +/- 1.796 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 35 Average Difference: -0.108 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 87 Average Difference: -0.203 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 98 Average Difference: 0.428 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 58 Average Difference: -0.030 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 100 Average Difference: 0.124 +/- 0.354 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.730 1.440 RESID 3 (D): N 120.369 120.369 120.752 -0.383 RESID 3 (D): HA 4.150 4.150 4.426 -0.276 RESID 3 (D): C 176.980 176.980 176.211 0.769 RESID 3 (D): CA 54.837 54.837 54.452 0.385 RESID 3 (D): CB 40.796 40.796 41.396 -0.600 RESID 3 (D): H 8.275 8.275 8.391 -0.116 RESID 4 (T): N 114.220 114.220 115.083 -0.863 RESID 4 (T): HA 4.636 4.636 4.119 0.517 RESID 4 (T): C 175.530 175.530 174.782 0.748 RESID 4 (T): CA 62.790 62.790 63.192 -0.402 RESID 4 (T): CB 69.134 69.134 69.449 -0.315 RESID 4 (T): H 7.990 7.990 8.195 -0.205 RESID 5 (S): N 117.664 117.664 120.012 -2.348 RESID 5 (S): HA 4.296 4.296 4.420 -0.124 RESID 5 (S): C 175.200 175.200 174.645 0.555 RESID 5 (S): CA 59.443 59.443 58.635 0.808 RESID 5 (S): CB 63.438 63.438 62.222 1.216 RESID 5 (S): H 8.255 8.255 8.562 -0.307 RESID 6 (S): N 117.093 117.093 121.672 -4.579 RESID 6 (S): HA 4.317 4.317 4.403 -0.086 RESID 6 (S): C 174.770 174.770 175.522 -0.752 RESID 6 (S): CA 58.737 58.737 60.398 -1.661 RESID 6 (S): CB 63.656 63.656 63.184 0.472 RESID 6 (S): H 8.050 8.050 8.172 -0.122 RESID 7 (V): N 119.995 119.995 117.844 2.151 RESID 7 (V): C 176.150 176.150 175.712 0.438 RESID 7 (V): CA 62.743 62.743 63.929 -1.186 RESID 7 (V): CB 32.215 32.215 31.237 0.978 RESID 7 (V): H 7.775 7.775 7.888 -0.113 RESID 8 (V): N 121.090 121.090 113.331 7.759 RESID 8 (V): CA 60.910 60.910 58.783 2.127 RESID 8 (V): H 7.730 7.730 7.437 0.293 RESID 9 (P): C 178.410 178.410 177.732 0.678 RESID 9 (P): CA 63.510 63.510 61.582 1.928 RESID 10 (L): N 121.410 121.410 121.583 -0.173 RESID 10 (L): C 178.910 178.910 178.815 0.095 RESID 10 (L): CA 56.850 56.850 59.870 -3.020 RESID 10 (L): CB 41.445 41.445 41.565 -0.120 RESID 10 (L): H 7.930 7.930 8.434 -0.504 RESID 11 (H): N 116.900 116.900 117.049 -0.149 RESID 11 (H): HA 4.631 4.631 4.319 0.312 RESID 11 (H): C 174.990 174.990 177.864 -2.874 RESID 11 (H): CA 57.000 57.000 59.512 -2.512 RESID 11 (H): CB 27.960 27.960 29.749 -1.789 RESID 11 (H): H 8.384 8.384 8.549 -0.165 RESID 12 (W): C 177.660 177.660 178.931 -1.271 RESID 13 (F): N 119.238 119.238 118.562 0.676 RESID 13 (F): HA 4.288 4.288 4.189 0.099 RESID 13 (F): C 177.410 177.410 177.650 -0.240 RESID 13 (F): CA 60.698 60.698 61.752 -1.054 RESID 13 (F): CB 38.344 38.344 38.737 -0.393 RESID 13 (F): H 7.883 7.883 8.654 -0.771 RESID 14 (G): N 107.209 107.209 107.788 -0.579 RESID 14 (G): C 176.220 176.220 175.824 0.396 RESID 14 (G): CA 47.080 47.080 47.086 -0.006 RESID 14 (G): H 7.911 7.911 8.750 -0.839 RESID 15 (F): N 121.880 121.880 122.917 -1.037 RESID 15 (F): HA 4.413 4.413 4.370 0.043 RESID 15 (F): C 177.840 177.840 177.857 -0.017 RESID 15 (F): CA 60.090 60.090 60.101 -0.011 RESID 15 (F): CB 38.849 38.849 39.065 -0.216 RESID 15 (F): H 7.900 7.900 8.398 -0.498 RESID 16 (G): N 107.640 107.640 107.533 0.107 RESID 16 (G): C 174.910 174.910 175.684 -0.774 RESID 16 (G): CA 47.330 47.330 47.077 0.253 RESID 16 (G): H 8.320 8.320 8.581 -0.261 RESID 17 (Y): N 121.804 121.804 123.104 -1.300 RESID 17 (Y): C 177.120 177.120 177.161 -0.041 RESID 17 (Y): CA 61.670 61.670 61.569 0.101 RESID 17 (Y): CB 38.401 38.401 38.310 0.091 RESID 17 (Y): H 8.365 8.365 7.978 0.387 RESID 18 (A): N 120.785 120.785 120.856 -0.071 RESID 18 (A): HA 3.883 3.883 3.878 0.005 RESID 18 (A): C 178.790 178.790 178.970 -0.180 RESID 18 (A): CA 55.040 55.040 55.105 -0.065 RESID 18 (A): CB 17.721 17.721 17.861 -0.140 RESID 18 (A): H 7.949 7.949 8.106 -0.157 RESID 19 (A): N 120.210 120.210 120.482 -0.272 RESID 19 (A): CA 54.850 54.850 54.434 0.416 RESID 19 (A): CB 17.721 17.721 18.026 -0.305 RESID 19 (A): H 7.870 7.870 7.749 0.121 RESID 20 (L): N 120.090 120.090 119.957 0.133 RESID 20 (L): CA 52.000 52.000 57.762 -5.762 RESID 20 (L): H 8.000 8.000 7.608 0.392 RESID 21 (V): N 118.299 118.299 119.439 -1.140 RESID 21 (V): C 178.920 178.920 178.193 0.727 RESID 21 (V): CA 65.620 65.620 65.943 -0.323 RESID 21 (V): CB 31.277 31.277 30.644 0.633 RESID 21 (V): H 7.947 7.947 8.013 -0.066 RESID 22 (A): N 122.600 122.600 120.910 1.690 RESID 22 (A): HA 4.173 4.173 3.896 0.277 RESID 22 (A): C 179.540 179.540 179.544 -0.004 RESID 22 (A): CA 54.208 54.208 55.250 -1.042 RESID 22 (A): CB 18.442 18.442 17.928 0.514 RESID 22 (A): H 7.819 7.819 8.145 -0.326 RESID 23 (S): N 113.502 113.502 116.011 -2.509 RESID 23 (S): HA 4.015 4.015 3.926 0.089 RESID 23 (S): C 175.890 175.890 176.718 -0.828 RESID 23 (S): CA 60.490 60.490 63.102 -2.612 RESID 23 (S): CB 63.510 63.510 62.654 0.856 RESID 23 (S): H 7.826 7.826 8.097 -0.271 RESID 24 (G): N 109.939 109.939 108.138 1.801 RESID 24 (G): C 176.180 176.180 175.530 0.650 RESID 24 (G): CA 46.650 46.650 46.764 -0.114 RESID 24 (G): H 7.985 7.985 8.204 -0.219 RESID 25 (G): N 109.396 109.396 110.107 -0.711 RESID 25 (G): C 175.330 175.330 175.965 -0.635 RESID 25 (G): CA 46.170 46.170 46.644 -0.474 RESID 25 (G): H 8.235 8.235 7.891 0.344 RESID 26 (I): N 120.211 120.211 123.103 -2.892 RESID 26 (I): C 177.400 177.400 178.212 -0.812 RESID 26 (I): CA 63.830 63.830 65.558 -1.728 RESID 26 (I): CB 37.839 37.839 38.033 -0.194 RESID 26 (I): H 7.998 7.998 8.046 -0.048 RESID 27 (I): N 120.051 120.051 118.989 1.062 RESID 27 (I): C 177.900 177.900 178.021 -0.121 RESID 27 (I): CA 63.850 63.850 63.364 0.486 RESID 27 (I): CB 36.830 36.830 35.619 1.211 RESID 27 (I): H 7.998 7.998 8.616 -0.618 RESID 28 (G): N 107.531 107.531 107.694 -0.163 RESID 28 (G): C 176.120 176.120 176.710 -0.590 RESID 28 (G): CA 46.800 46.800 46.522 0.278 RESID 28 (G): H 7.983 7.983 7.508 0.475 RESID 29 (Y): N 120.900 120.900 121.181 -0.281 RESID 29 (Y): C 176.530 176.530 177.947 -1.417 RESID 29 (Y): CA 60.730 60.730 61.121 -0.391 RESID 29 (Y): CB 38.488 38.488 38.443 0.045 RESID 29 (Y): H 7.726 7.726 8.042 -0.316 RESID 30 (V): N 117.958 117.958 115.685 2.273 RESID 30 (V): C 177.600 177.600 176.904 0.696 RESID 30 (V): CA 64.375 64.375 63.757 0.618 RESID 30 (V): CB 31.421 31.421 32.179 -0.758 RESID 30 (V): H 7.849 7.849 8.407 -0.558 RESID 31 (K): N 120.116 120.116 116.679 3.437 RESID 31 (K): C 177.090 177.090 174.809 2.281 RESID 31 (K): CA 57.770 57.770 58.028 -0.258 RESID 31 (K): CB 32.215 32.215 31.627 0.589 RESID 31 (K): H 8.072 8.072 7.651 0.421 RESID 32 (A): N 122.082 122.082 120.898 1.184 RESID 32 (A): HA 4.241 4.241 4.369 -0.128 RESID 32 (A): C 178.780 178.780 176.249 2.531 RESID 32 (A): CA 53.260 53.260 52.128 1.132 RESID 32 (A): CB 18.730 18.730 20.230 -1.500 RESID 32 (A): H 7.786 7.786 7.533 0.253 RESID 33 (G): N 106.746 106.746 108.926 -2.180 RESID 33 (G): C 174.790 174.790 174.513 0.277 RESID 33 (G): CA 45.820 45.820 45.316 0.504 RESID 33 (G): H 7.964 7.964 8.759 -0.795 RESID 34 (S): N 115.541 115.541 117.614 -2.073 RESID 34 (S): HA 4.491 4.491 4.579 -0.088 RESID 34 (S): C 174.920 174.920 175.357 -0.437 RESID 34 (S): CA 58.730 58.730 57.339 1.391 RESID 34 (S): CB 63.798 63.798 64.123 -0.325 RESID 34 (S): H 8.049 8.049 7.983 0.066 RESID 35 (V): N 121.887 121.887 127.653 -5.766 RESID 35 (V): CA 65.330 65.330 65.723 -0.393 RESID 35 (V): CB 29.330 29.330 30.429 -1.099 RESID 35 (V): H 8.332 8.332 8.764 -0.432 RESID 37 (S): N 113.762 113.762 113.722 0.040 RESID 37 (S): CA 61.130 61.130 61.359 -0.229 RESID 37 (S): CB 62.789 62.789 62.896 -0.107 RESID 37 (S): H 7.924 7.924 8.095 -0.171 RESID 38 (L): N 124.450 124.450 121.373 3.077 RESID 38 (L): C 176.440 176.440 178.587 -2.147 RESID 38 (L): CA 57.360 57.360 57.654 -0.293 RESID 38 (L): CB 41.805 41.805 41.894 -0.089 RESID 38 (L): H 8.108 8.108 7.498 0.610 RESID 39 (A): N 121.290 121.290 120.713 0.577 RESID 39 (A): CA 54.610 54.610 55.024 -0.414 RESID 39 (A): H 8.250 8.250 7.844 0.406 RESID 40 (A): N 120.070 120.070 119.593 0.477 RESID 40 (A): C 179.910 179.910 179.650 0.260 RESID 40 (A): CA 55.110 55.110 54.929 0.181 RESID 40 (A): CB 18.081 18.081 18.305 -0.224 RESID 40 (A): H 8.145 8.145 8.386 -0.241 RESID 41 (G): N 104.977 104.977 107.617 -2.640 RESID 41 (G): C 174.870 174.870 175.854 -0.984 RESID 41 (G): CA 46.925 46.925 46.752 0.173 RESID 41 (G): H 8.103 8.103 7.945 0.158 RESID 42 (L): N 122.431 122.431 122.302 0.129 RESID 42 (L): CA 57.330 57.330 58.100 -0.770 RESID 42 (L): CB 41.805 41.805 42.072 -0.266 RESID 42 (L): H 7.796 7.796 7.757 0.039 RESID 43 (L): N 119.483 119.483 119.821 -0.338 RESID 43 (L): C 179.910 179.910 179.542 0.368 RESID 43 (L): CA 57.770 57.770 58.386 -0.616 RESID 43 (L): CB 41.372 41.372 40.989 0.383 RESID 43 (L): H 7.862 7.862 7.967 -0.105 RESID 44 (F): N 117.117 117.117 118.012 -0.895 RESID 44 (F): HA 4.371 4.371 4.212 0.159 RESID 44 (F): C 178.530 178.530 177.883 0.647 RESID 44 (F): CA 60.150 60.150 61.339 -1.189 RESID 44 (F): CB 38.128 38.128 38.649 -0.521 RESID 44 (F): H 8.343 8.343 8.496 -0.153 RESID 45 (G): N 107.605 107.605 107.913 -0.308 RESID 45 (G): C 176.400 176.400 175.470 0.930 RESID 45 (G): CA 46.750 46.750 47.590 -0.840 RESID 45 (G): H 8.150 8.150 7.988 0.162 RESID 46 (S): N 117.713 117.713 118.440 -0.727 RESID 46 (S): C 176.130 176.130 176.693 -0.563 RESID 46 (S): CA 61.240 61.240 61.597 -0.357 RESID 46 (S): CB 63.294 63.294 63.003 0.291 RESID 46 (S): H 7.942 7.942 7.913 0.029 RESID 47 (L): N 121.618 121.618 121.950 -0.332 RESID 47 (L): C 178.510 178.510 178.289 0.221 RESID 47 (L): CA 56.760 56.760 58.265 -1.505 RESID 47 (L): CB 41.156 41.156 41.476 -0.320 RESID 47 (L): H 7.910 7.910 7.864 0.046 RESID 48 (A): N 121.557 121.557 120.448 1.109 RESID 48 (A): C 180.040 180.040 179.846 0.194 RESID 48 (A): CA 54.550 54.550 54.901 -0.351 RESID 48 (A): CB 18.081 18.081 18.256 -0.175 RESID 48 (A): H 7.878 7.878 8.125 -0.247 RESID 49 (G): N 106.435 106.435 106.995 -0.560 RESID 49 (G): C 175.740 175.740 174.954 0.786 RESID 49 (G): CA 46.280 46.280 46.462 -0.182 RESID 49 (G): H 8.085 8.085 8.038 0.047 RESID 50 (L): N 121.230 121.230 122.463 -1.233 RESID 50 (L): C 178.390 178.390 179.926 -1.536 RESID 50 (L): CA 56.430 56.430 58.111 -1.681 RESID 50 (L): CB 41.661 41.661 41.263 0.398 RESID 50 (L): H 7.770 7.770 7.777 -0.007 RESID 51 (G): N 106.525 106.525 105.804 0.721 RESID 51 (G): C 174.820 174.820 175.577 -0.757 RESID 51 (G): CA 46.290 46.290 46.896 -0.606 RESID 51 (G): H 8.090 8.090 7.698 0.392 RESID 52 (A): N 122.773 122.773 125.057 -2.284 RESID 52 (A): HA 4.102 4.102 3.989 0.113 RESID 52 (A): C 178.320 178.320 176.273 2.047 RESID 52 (A): CA 53.420 53.420 53.619 -0.199 RESID 52 (A): CB 18.442 18.442 19.487 -1.045 RESID 52 (A): H 7.819 7.819 7.591 0.228 RESID 53 (Y): N 118.481 118.481 110.864 7.617 RESID 53 (Y): C 176.390 176.390 173.553 2.837 RESID 53 (Y): CA 59.000 59.000 56.252 2.748 RESID 53 (Y): CB 38.344 38.344 36.745 1.599 RESID 53 (Y): H 7.794 7.794 7.116 0.678 RESID 54 (Q): N 120.770 120.770 122.737 -1.967 RESID 54 (Q): CA 56.560 56.560 56.689 -0.129 RESID 54 (Q): CB 28.648 28.648 31.605 -2.957 RESID 54 (Q): H 8.033 8.033 8.232 -0.199 RESID 55 (L): N 121.847 121.847 119.742 2.105 RESID 55 (L): HA 4.170 4.170 4.419 -0.249 RESID 55 (L): C 177.790 177.790 175.134 2.656 RESID 55 (L): CA 56.010 56.010 55.654 0.356 RESID 55 (L): CB 41.805 41.805 42.636 -0.831 RESID 55 (L): H 8.018 8.018 7.897 0.120 RESID 56 (S): N 113.937 113.937 115.932 -1.995 RESID 56 (S): C 174.710 174.710 173.012 1.698 RESID 56 (S): CA 59.050 59.050 59.089 -0.039 RESID 56 (S): CB 63.554 63.554 63.448 0.106 RESID 56 (S): H 7.892 7.892 8.332 -0.440 RESID 57 (Q): N 120.154 120.154 119.397 0.757 RESID 57 (Q): HA 4.243 4.243 4.390 -0.147 RESID 57 (Q): C 175.760 175.760 174.113 1.647 RESID 57 (Q): CA 55.650 55.650 56.305 -0.655 RESID 57 (Q): CB 29.548 29.548 30.292 -0.744 RESID 57 (Q): H 7.625 7.625 8.251 -0.626 RESID 58 (D): N 120.090 120.090 118.629 1.461 RESID 58 (D): CA 52.000 52.000 52.962 -0.962 RESID 58 (D): H 8.000 8.000 8.168 -0.168 RESID 59 (P): C 177.890 177.890 178.413 -0.523 RESID 60 (R): N 117.806 117.806 119.694 -1.888 RESID 60 (R): C 178.330 178.330 178.475 -0.145 RESID 60 (R): CA 58.895 58.895 60.511 -1.616 RESID 60 (R): CB 29.202 29.202 29.467 -0.265 RESID 60 (R): H 8.402 8.402 8.675 -0.273 RESID 61 (N): N 116.920 116.920 116.457 0.463 RESID 61 (N): CA 55.300 55.300 56.293 -0.993 RESID 61 (N): CB 38.067 38.067 38.039 0.028 RESID 61 (N): H 7.930 7.930 8.511 -0.581 RESID 62 (V): N 120.795 120.795 121.356 -0.561 RESID 62 (V): CA 65.927 65.927 66.644 -0.717 RESID 62 (V): CB 30.994 30.994 31.866 -0.872 RESID 62 (V): H 7.783 7.783 7.615 0.168 RESID 63 (W): N 120.550 120.550 120.336 0.214 RESID 63 (W): HA 4.417 4.417 4.271 0.146 RESID 63 (W): C 177.850 177.850 178.481 -0.631 RESID 63 (W): CA 60.130 60.130 62.322 -2.192 RESID 63 (W): CB 29.313 29.313 29.154 0.159 RESID 63 (W): H 7.760 7.760 8.325 -0.565 RESID 64 (V): N 117.896 117.896 118.258 -0.362 RESID 64 (V): C 179.270 179.270 178.362 0.908 RESID 64 (V): CA 66.530 66.530 66.078 0.452 RESID 64 (V): CB 31.308 31.308 30.901 0.407 RESID 64 (V): H 7.905 7.905 8.274 -0.369 RESID 65 (F): N 122.086 122.086 119.508 2.578 RESID 65 (F): HA 4.225 4.225 4.608 -0.383 RESID 65 (F): C 177.760 177.760 178.369 -0.609 RESID 65 (F): CA 61.290 61.290 61.338 -0.048 RESID 65 (F): CB 38.560 38.560 38.735 -0.175 RESID 65 (F): H 7.857 7.857 8.215 -0.358 RESID 66 (L): N 121.304 121.304 121.776 -0.472 RESID 66 (L): C 179.060 179.060 178.520 0.540 RESID 66 (L): CA 57.800 57.800 57.753 0.047 RESID 66 (L): CB 41.300 41.300 41.411 -0.111 RESID 66 (L): H 8.326 8.326 8.296 0.030 RESID 67 (A): N 120.420 120.420 120.560 -0.140 RESID 67 (A): HA 4.396 4.396 3.893 0.503 RESID 67 (A): C 180.180 180.180 179.180 1.000 RESID 67 (A): CA 54.590 54.590 55.476 -0.886 RESID 67 (A): H 8.283 8.283 8.256 0.027 RESID 68 (T): N 111.152 111.152 113.355 -2.203 RESID 68 (T): C 175.830 175.830 177.052 -1.222 RESID 68 (T): CA 64.159 64.159 65.722 -1.562 RESID 68 (T): CB 69.711 69.711 67.909 1.802 RESID 68 (T): H 7.951 7.951 8.108 -0.157 RESID 69 (S): N 117.883 117.883 118.290 -0.407 RESID 69 (S): C 176.000 176.000 176.804 -0.804 RESID 69 (S): CA 60.730 60.730 62.150 -1.420 RESID 69 (S): H 7.839 7.839 8.137 -0.298 RESID 70 (G): N 111.078 111.078 110.200 0.878 RESID 70 (G): C 175.830 175.830 176.264 -0.434 RESID 70 (G): CA 46.710 46.710 47.611 -0.901 RESID 70 (G): H 8.269 8.269 8.497 -0.228 RESID 71 (T): N 117.727 117.727 119.191 -1.464 RESID 71 (T): C 176.110 176.110 176.544 -0.434 RESID 71 (T): CA 66.178 66.178 66.473 -0.295 RESID 71 (T): CB 68.630 68.630 68.680 -0.049 RESID 71 (T): H 7.823 7.823 7.911 -0.088 RESID 72 (L): N 121.422 121.422 122.569 -1.147 RESID 72 (L): C 178.620 178.620 178.713 -0.093 RESID 72 (L): CA 57.690 57.690 58.265 -0.575 RESID 72 (L): H 7.846 7.846 8.106 -0.260 RESID 73 (A): N 121.160 121.160 119.783 1.377 RESID 73 (A): C 180.440 180.440 179.008 1.432 RESID 73 (A): CA 55.180 55.180 54.439 0.741 RESID 73 (A): CB 17.865 17.865 18.706 -0.841 RESID 73 (A): H 8.050 8.050 8.525 -0.475 RESID 74 (G): N 106.017 106.017 106.754 -0.737 RESID 74 (G): CA 47.010 47.010 46.518 0.492 RESID 74 (G): H 8.132 8.132 7.764 0.368 RESID 75 (I): N 122.030 122.030 120.676 1.354 RESID 75 (I): C 178.530 178.530 176.624 1.906 RESID 75 (I): CA 64.730 64.730 64.108 0.622 RESID 75 (I): CB 37.767 37.767 38.474 -0.707 RESID 75 (I): H 7.930 7.930 7.978 -0.048 RESID 76 (M): N 117.920 117.920 113.705 4.215 RESID 76 (M): CA 57.810 57.810 54.984 2.826 RESID 76 (M): H 8.140 8.140 7.682 0.458 RESID 77 (G): N 109.118 109.118 108.580 0.538 RESID 77 (G): CA 45.771 45.771 45.093 0.678 RESID 77 (G): H 7.920 7.920 8.325 -0.405 RESID 78 (M): N 119.220 119.220 121.241 -2.021 RESID 78 (M): CA 55.810 55.810 57.273 -1.463 RESID 78 (M): H 7.950 7.950 8.570 -0.620 RESID 79 (R): N 120.090 120.090 118.840 1.250 RESID 79 (R): CA 52.000 52.000 55.248 -3.248 RESID 79 (R): H 8.000 8.000 7.707 0.293 RESID 81 (Y): C 176.310 176.310 175.767 0.543 RESID 82 (H): N 118.270 118.270 119.629 -1.359 RESID 82 (H): C 174.940 174.940 174.604 0.336 RESID 82 (H): CA 55.850 55.850 55.154 0.696 RESID 82 (H): H 8.130 8.130 7.442 0.688 RESID 83 (S): N 115.818 115.818 113.445 2.373 RESID 83 (S): C 175.470 175.470 173.128 2.342 RESID 83 (S): CA 59.430 59.430 58.326 1.104 RESID 83 (S): CB 63.870 63.870 65.310 -1.440 RESID 83 (S): H 8.007 8.007 7.964 0.043 RESID 84 (G): N 110.518 110.518 108.822 1.696 RESID 84 (G): C 174.740 174.740 175.264 -0.524 RESID 84 (G): CA 45.930 45.930 44.967 0.963 RESID 84 (G): H 8.099 8.099 8.314 -0.215 RESID 85 (K): N 120.088 120.088 121.218 -1.130 RESID 85 (K): CA 56.443 56.443 58.413 -1.970 RESID 85 (K): CB 32.359 32.359 32.709 -0.350 RESID 85 (K): H 7.810 7.810 8.160 -0.350 RESID 86 (F): N 118.766 118.766 120.051 -1.285 RESID 86 (F): CA 57.810 57.810 56.724 1.086 RESID 86 (F): CB 39.281 39.281 38.601 0.680 RESID 86 (F): H 7.911 7.911 7.896 0.015 RESID 87 (M): N 120.600 120.600 122.743 -2.143 RESID 87 (M): CA 53.150 53.150 53.702 -0.552 RESID 87 (M): H 7.670 7.670 7.677 -0.007 RESID 88 (P): C 176.820 176.820 176.230 0.590 RESID 89 (A): N 124.300 124.300 121.580 2.720 RESID 89 (A): C 179.480 179.480 176.861 2.619 RESID 89 (A): CA 53.390 53.390 53.076 0.314 RESID 89 (A): CB 18.802 18.802 17.729 1.073 RESID 89 (A): H 8.302 8.302 8.371 -0.069 RESID 90 (G): N 107.011 107.011 102.428 4.583 RESID 90 (G): C 174.920 174.920 174.157 0.763 RESID 90 (G): CA 45.880 45.880 44.916 0.964 RESID 90 (G): H 8.341 8.341 7.645 0.696 RESID 91 (L): N 120.873 120.873 124.429 -3.556 RESID 91 (L): C 177.250 177.250 177.085 0.165 RESID 91 (L): CA 56.100 56.100 58.316 -2.216 RESID 91 (L): CB 42.094 42.094 42.184 -0.090 RESID 91 (L): H 7.732 7.732 7.572 0.160 RESID 92 (I): N 118.245 118.245 119.627 -1.382 RESID 92 (I): C 177.130 177.130 176.836 0.294 RESID 92 (I): CA 60.914 60.914 64.435 -3.521 RESID 92 (I): CB 38.128 38.128 37.420 0.708 RESID 92 (I): H 7.668 7.668 8.434 -0.766 RESID 93 (A): N 127.523 127.523 121.103 6.420 RESID 93 (A): C 179.370 179.370 179.727 -0.357 RESID 93 (A): CA 52.838 52.838 55.276 -2.438 RESID 93 (A): CB 19.019 19.019 17.929 1.090 RESID 93 (A): H 8.110 8.110 8.190 -0.080 RESID 94 (G): N 109.013 109.013 107.081 1.932 RESID 94 (G): C 175.290 175.290 175.958 -0.668 RESID 94 (G): CA 45.420 45.420 46.902 -1.482 RESID 94 (G): H 8.180 8.180 8.022 0.158 RESID 95 (A): N 123.130 123.130 124.600 -1.470 RESID 95 (A): C 180.040 180.040 179.857 0.183 RESID 95 (A): H 8.230 8.230 8.473 -0.243 RESID 96 (S): N 114.606 114.606 114.374 0.232 RESID 96 (S): C 176.140 176.140 176.706 -0.566 RESID 96 (S): H 7.915 7.915 8.269 -0.354 RESID 97 (L): N 122.651 122.651 122.740 -0.089 RESID 97 (L): C 179.140 179.140 178.620 0.520 RESID 97 (L): H 8.066 8.066 8.131 -0.065 RESID 99 (M): N 118.381 118.381 119.928 -1.547 RESID 99 (M): C 178.830 178.830 178.029 0.801 RESID 99 (M): CA 58.730 58.730 59.581 -0.851 RESID 99 (M): H 7.682 7.682 8.268 -0.586 RESID 100 (V): N 118.713 118.713 119.390 -0.677 RESID 100 (V): C 177.930 177.930 177.492 0.438 RESID 100 (V): CA 66.230 66.230 67.510 -1.280 RESID 100 (V): H 7.821 7.821 8.112 -0.291 RESID 101 (A): N 122.160 122.160 121.707 0.453 RESID 101 (A): C 180.470 180.470 179.357 1.113 RESID 101 (A): CA 55.340 55.340 55.539 -0.199 RESID 101 (A): H 8.110 8.110 8.152 -0.042 RESID 102 (K): N 120.260 120.260 118.772 1.488 RESID 102 (K): C 177.490 177.490 178.927 -1.437 RESID 102 (K): CA 57.490 57.490 58.875 -1.385 RESID 102 (K): H 7.870 7.870 7.754 0.116 RESID 103 (V): N 120.410 120.410 117.386 3.024 RESID 103 (V): C 176.240 176.240 177.887 -1.647 RESID 103 (V): CA 65.720 65.720 65.283 0.437 RESID 103 (V): H 7.990 7.990 8.151 -0.161 RESID 104 (G): N 108.926 108.926 106.892 2.034 RESID 104 (G): C 175.150 175.150 175.204 -0.054 RESID 104 (G): CA 47.650 47.650 45.722 1.928 RESID 104 (G): H 8.477 8.477 7.747 0.730 RESID 105 (V): N 119.350 119.350 120.512 -1.162 RESID 105 (V): C 178.390 178.390 175.820 2.570 RESID 105 (V): CA 66.140 66.140 62.162 3.978 RESID 105 (V): H 8.310 8.310 8.160 0.150 RESID 106 (S): N 115.964 115.964 118.056 -2.092 RESID 106 (S): C 177.250 177.250 173.743 3.507 RESID 106 (S): CA 61.130 61.130 59.789 1.341 RESID 106 (S): H 7.815 7.815 8.403 -0.588 RESID 107 (M): N 120.190 120.190 126.398 -6.208 RESID 107 (M): C 177.190 177.190 174.372 2.818 RESID 107 (M): CA 57.450 57.450 55.400 2.050 RESID 107 (M): H 7.820 7.820 8.283 -0.463 RESID 108 (F): N 117.325 117.325 119.078 -1.753 RESID 108 (F): C 175.740 175.740 173.929 1.811 RESID 108 (F): CA 58.870 58.870 57.860 1.010 RESID 108 (F): H 7.735 7.735 8.010 -0.275 RESID 109 (N): N 118.878 118.878 121.956 -3.078 RESID 109 (N): C 174.830 174.830 175.132 -0.302 RESID 109 (N): CA 53.060 53.060 53.771 -0.711 RESID 109 (N): CB 39.065 39.065 39.223 -0.158 RESID 109 (N): H 7.907 7.907 8.669 -0.762 RESID 110 (R): N 122.870 122.870 121.135 1.735 RESID 110 (R): CA 54.150 54.150 56.139 -1.989 RESID 110 (R): H 7.894 7.894 8.381 -0.487 RESID 111 (P): C 176.590 176.590 176.117 0.473 N HA C CA CB H RESID 3 (D): -0.383 -0.276 0.769 0.385 -0.600 -0.116 RESID 4 (T): -0.863 0.517 0.748 -0.402 -0.315 -0.205 RESID 5 (S): -2.348 -0.124 0.555 0.808 1.216 -0.307 RESID 6 (S): -4.579 -0.086 -0.752 -1.661 0.472 -0.122 RESID 7 (V): 2.151 ----- 0.438 -1.186 0.978 -0.113 RESID 8 (V): 7.759 ----- ----- 2.127 ----- 0.293 RESID 9 (P): ----- ----- 0.678 1.928 ----- ----- RESID 10 (L): -0.173 ----- 0.095 -3.020 -0.120 -0.504 RESID 11 (H): -0.149 0.312 -2.874 -2.512 -1.789 -0.165 RESID 12 (W): ----- ----- -1.271 ----- ----- ----- RESID 13 (F): 0.676 0.099 -0.240 -1.054 -0.393 -0.771 RESID 14 (G): -0.579 ----- 0.396 -0.006 ----- -0.839 RESID 15 (F): -1.037 0.043 -0.017 -0.011 -0.216 -0.498 RESID 16 (G): 0.107 ----- -0.774 0.253 ----- -0.261 RESID 17 (Y): -1.300 ----- -0.041 0.101 0.091 0.387 RESID 18 (A): -0.071 0.005 -0.180 -0.065 -0.140 -0.157 RESID 19 (A): -0.272 ----- ----- 0.416 -0.305 0.121 RESID 20 (L): 0.133 ----- ----- -5.762 ----- 0.392 RESID 21 (V): -1.140 ----- 0.727 -0.323 0.633 -0.066 RESID 22 (A): 1.690 0.277 -0.004 -1.042 0.514 -0.326 RESID 23 (S): -2.509 0.089 -0.828 -2.612 0.856 -0.271 RESID 24 (G): 1.801 ----- 0.650 -0.114 ----- -0.219 RESID 25 (G): -0.711 ----- -0.635 -0.474 ----- 0.344 RESID 26 (I): -2.892 ----- -0.812 -1.728 -0.194 -0.048 RESID 27 (I): 1.062 ----- -0.121 0.486 1.211 -0.618 RESID 28 (G): -0.163 ----- -0.590 0.278 ----- 0.475 RESID 29 (Y): -0.281 ----- -1.417 -0.391 0.045 -0.316 RESID 30 (V): 2.273 ----- 0.696 0.618 -0.758 -0.558 RESID 31 (K): 3.437 ----- 2.281 -0.258 0.589 0.421 RESID 32 (A): 1.184 -0.128 2.531 1.132 -1.500 0.253 RESID 33 (G): -2.180 ----- 0.277 0.504 ----- -0.795 RESID 34 (S): -2.073 -0.088 -0.437 1.391 -0.325 0.066 RESID 35 (V): -5.766 ----- ----- -0.393 -1.099 -0.432 RESID 37 (S): 0.040 ----- ----- -0.229 -0.107 -0.171 RESID 38 (L): 3.077 ----- -2.147 -0.293 -0.089 0.610 RESID 39 (A): 0.577 ----- ----- -0.414 ----- 0.406 RESID 40 (A): 0.477 ----- 0.260 0.181 -0.224 -0.241 RESID 41 (G): -2.640 ----- -0.984 0.173 ----- 0.158 RESID 42 (L): 0.129 ----- ----- -0.770 -0.266 0.039 RESID 43 (L): -0.338 ----- 0.368 -0.616 0.383 -0.105 RESID 44 (F): -0.895 0.159 0.647 -1.189 -0.521 -0.153 RESID 45 (G): -0.308 ----- 0.930 -0.840 ----- 0.162 RESID 46 (S): -0.727 ----- -0.563 -0.357 0.291 0.029 RESID 47 (L): -0.332 ----- 0.221 -1.505 -0.320 0.046 RESID 48 (A): 1.109 ----- 0.194 -0.351 -0.175 -0.247 RESID 49 (G): -0.560 ----- 0.786 -0.182 ----- 0.047 RESID 50 (L): -1.233 ----- -1.536 -1.681 0.398 -0.007 RESID 51 (G): 0.721 ----- -0.757 -0.606 ----- 0.392 RESID 52 (A): -2.284 0.113 2.047 -0.199 -1.045 0.228 RESID 53 (Y): 7.617 ----- 2.837 2.748 1.599 0.678 RESID 54 (Q): -1.967 ----- ----- -0.129 -2.957 -0.199 RESID 55 (L): 2.105 -0.249 2.656 0.356 -0.831 0.120 RESID 56 (S): -1.995 ----- 1.698 -0.039 0.106 -0.440 RESID 57 (Q): 0.757 -0.147 1.647 -0.655 -0.744 -0.626 RESID 58 (D): 1.461 ----- ----- -0.962 ----- -0.168 RESID 59 (P): ----- ----- -0.523 ----- ----- ----- RESID 60 (R): -1.888 ----- -0.145 -1.616 -0.265 -0.273 RESID 61 (N): 0.463 ----- ----- -0.993 0.028 -0.581 RESID 62 (V): -0.561 ----- ----- -0.717 -0.872 0.168 RESID 63 (W): 0.214 0.146 -0.631 -2.192 0.159 -0.565 RESID 64 (V): -0.362 ----- 0.908 0.452 0.407 -0.369 RESID 65 (F): 2.578 -0.383 -0.609 -0.048 -0.175 -0.358 RESID 66 (L): -0.472 ----- 0.540 0.047 -0.111 0.030 RESID 67 (A): -0.140 0.503 1.000 -0.886 ----- 0.027 RESID 68 (T): -2.203 ----- -1.222 -1.562 1.802 -0.157 RESID 69 (S): -0.407 ----- -0.804 -1.420 ----- -0.298 RESID 70 (G): 0.878 ----- -0.434 -0.901 ----- -0.228 RESID 71 (T): -1.464 ----- -0.434 -0.295 -0.049 -0.088 RESID 72 (L): -1.147 ----- -0.093 -0.575 ----- -0.260 RESID 73 (A): 1.377 ----- 1.432 0.741 -0.841 -0.475 RESID 74 (G): -0.737 ----- ----- 0.492 ----- 0.368 RESID 75 (I): 1.354 ----- 1.906 0.622 -0.707 -0.048 RESID 76 (M): 4.215 ----- ----- 2.826 ----- 0.458 RESID 77 (G): 0.538 ----- ----- 0.678 ----- -0.405 RESID 78 (M): -2.021 ----- ----- -1.463 ----- -0.620 RESID 79 (R): 1.250 ----- ----- -3.248 ----- 0.293 RESID 81 (Y): ----- ----- 0.543 ----- ----- ----- RESID 82 (H): -1.359 ----- 0.336 0.696 ----- 0.688 RESID 83 (S): 2.373 ----- 2.342 1.104 -1.440 0.043 RESID 84 (G): 1.696 ----- -0.524 0.963 ----- -0.215 RESID 85 (K): -1.130 ----- ----- -1.970 -0.350 -0.350 RESID 86 (F): -1.285 ----- ----- 1.086 0.680 0.015 RESID 87 (M): -2.143 ----- ----- -0.552 ----- -0.007 RESID 88 (P): ----- ----- 0.590 ----- ----- ----- RESID 89 (A): 2.720 ----- 2.619 0.314 1.073 -0.069 RESID 90 (G): 4.583 ----- 0.763 0.964 ----- 0.696 RESID 91 (L): -3.556 ----- 0.165 -2.216 -0.090 0.160 RESID 92 (I): -1.382 ----- 0.294 -3.521 0.708 -0.766 RESID 93 (A): 6.420 ----- -0.357 -2.438 1.090 -0.080 RESID 94 (G): 1.932 ----- -0.668 -1.482 ----- 0.158 RESID 95 (A): -1.470 ----- 0.183 ----- ----- -0.243 RESID 96 (S): 0.232 ----- -0.566 ----- ----- -0.354 RESID 97 (L): -0.089 ----- 0.520 ----- ----- -0.065 RESID 99 (M): -1.547 ----- 0.801 -0.851 ----- -0.586 RESID 100 (V): -0.677 ----- 0.438 -1.280 ----- -0.291 RESID 101 (A): 0.453 ----- 1.113 -0.199 ----- -0.042 RESID 102 (K): 1.488 ----- -1.437 -1.385 ----- 0.116 RESID 103 (V): 3.024 ----- -1.647 0.437 ----- -0.161 RESID 104 (G): 2.034 ----- -0.054 1.928 ----- 0.730 RESID 105 (V): -1.162 ----- 2.570 3.978 ----- 0.150 RESID 106 (S): -2.092 ----- 3.507 1.341 ----- -0.588 RESID 107 (M): -6.208 ----- 2.818 2.050 ----- -0.463 RESID 108 (F): -1.753 ----- 1.811 1.010 ----- -0.275 RESID 109 (N): -3.078 ----- -0.302 -0.711 -0.158 -0.762 RESID 110 (R): 1.735 ----- ----- -1.989 ----- -0.487 RESID 111 (P): ----- ----- 0.473 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 100 Average Difference: 0.012 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 35 Average Difference: -0.115 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 87 Average Difference: -0.308 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 98 Average Difference: 0.336 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 58 Average Difference: 0.082 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 100 Average Difference: 0.108 +/- 0.359 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.070 2.100 RESID 3 (D): N 120.369 120.369 121.834 -1.465 RESID 3 (D): HA 4.150 4.150 4.854 -0.704 RESID 3 (D): C 176.980 176.980 175.544 1.436 RESID 3 (D): CA 54.837 54.837 53.824 1.013 RESID 3 (D): CB 40.796 40.796 42.512 -1.716 RESID 3 (D): H 8.275 8.275 8.289 -0.014 RESID 4 (T): N 114.220 114.220 115.906 -1.686 RESID 4 (T): HA 4.636 4.636 4.133 0.503 RESID 4 (T): C 175.530 175.530 174.220 1.310 RESID 4 (T): CA 62.790 62.790 62.187 0.603 RESID 4 (T): CB 69.134 69.134 69.332 -0.198 RESID 4 (T): H 7.990 7.990 8.037 -0.047 RESID 5 (S): N 117.664 117.664 116.738 0.926 RESID 5 (S): HA 4.296 4.296 4.512 -0.216 RESID 5 (S): C 175.200 175.200 173.931 1.269 RESID 5 (S): CA 59.443 59.443 58.679 0.764 RESID 5 (S): CB 63.438 63.438 62.317 1.121 RESID 5 (S): H 8.255 8.255 8.611 -0.356 RESID 6 (S): N 117.093 117.093 116.469 0.624 RESID 6 (S): HA 4.317 4.317 4.493 -0.176 RESID 6 (S): C 174.770 174.770 174.439 0.331 RESID 6 (S): CA 58.737 58.737 58.565 0.172 RESID 6 (S): CB 63.656 63.656 63.334 0.322 RESID 6 (S): H 8.050 8.050 8.450 -0.400 RESID 7 (V): N 119.995 119.995 118.094 1.901 RESID 7 (V): C 176.150 176.150 174.139 2.011 RESID 7 (V): CA 62.743 62.743 62.488 0.255 RESID 7 (V): CB 32.215 32.215 34.341 -2.126 RESID 7 (V): H 7.775 7.775 7.462 0.313 RESID 8 (V): N 121.090 121.090 116.672 4.418 RESID 8 (V): CA 60.910 60.910 59.156 1.754 RESID 8 (V): H 7.730 7.730 7.495 0.235 RESID 9 (P): C 178.410 178.410 177.674 0.736 RESID 9 (P): CA 63.510 63.510 62.374 1.136 RESID 10 (L): N 121.410 121.410 122.101 -0.691 RESID 10 (L): C 178.910 178.910 178.921 -0.011 RESID 10 (L): CA 56.850 56.850 59.883 -3.033 RESID 10 (L): CB 41.445 41.445 41.828 -0.383 RESID 10 (L): H 7.930 7.930 8.698 -0.768 RESID 11 (H): N 116.900 116.900 117.303 -0.403 RESID 11 (H): HA 4.631 4.631 4.377 0.254 RESID 11 (H): C 174.990 174.990 178.011 -3.021 RESID 11 (H): CA 57.000 57.000 60.219 -3.219 RESID 11 (H): CB 27.960 27.960 29.632 -1.672 RESID 11 (H): H 8.384 8.384 8.314 0.070 RESID 12 (W): C 177.660 177.660 179.096 -1.436 RESID 13 (F): N 119.238 119.238 118.325 0.913 RESID 13 (F): HA 4.288 4.288 4.141 0.147 RESID 13 (F): C 177.410 177.410 178.112 -0.702 RESID 13 (F): CA 60.698 60.698 62.886 -2.188 RESID 13 (F): CB 38.344 38.344 38.743 -0.399 RESID 13 (F): H 7.883 7.883 9.146 -1.263 RESID 14 (G): N 107.209 107.209 106.183 1.026 RESID 14 (G): C 176.220 176.220 176.109 0.111 RESID 14 (G): CA 47.080 47.080 47.667 -0.587 RESID 14 (G): H 7.911 7.911 8.455 -0.544 RESID 15 (F): N 121.880 121.880 122.636 -0.756 RESID 15 (F): HA 4.413 4.413 4.281 0.132 RESID 15 (F): C 177.840 177.840 178.025 -0.185 RESID 15 (F): CA 60.090 60.090 60.645 -0.555 RESID 15 (F): CB 38.849 38.849 38.836 0.013 RESID 15 (F): H 7.900 7.900 7.891 0.009 RESID 16 (G): N 107.640 107.640 107.679 -0.039 RESID 16 (G): C 174.910 174.910 175.825 -0.915 RESID 16 (G): CA 47.330 47.330 47.002 0.328 RESID 16 (G): H 8.320 8.320 8.781 -0.461 RESID 17 (Y): N 121.804 121.804 123.712 -1.908 RESID 17 (Y): C 177.120 177.120 177.314 -0.194 RESID 17 (Y): CA 61.670 61.670 61.657 0.012 RESID 17 (Y): CB 38.401 38.401 38.617 -0.216 RESID 17 (Y): H 8.365 8.365 8.585 -0.220 RESID 18 (A): N 120.785 120.785 120.463 0.322 RESID 18 (A): HA 3.883 3.883 3.992 -0.109 RESID 18 (A): C 178.790 178.790 179.290 -0.500 RESID 18 (A): CA 55.040 55.040 55.195 -0.155 RESID 18 (A): CB 17.721 17.721 17.924 -0.202 RESID 18 (A): H 7.949 7.949 8.323 -0.374 RESID 19 (A): N 120.210 120.210 120.644 -0.434 RESID 19 (A): CA 54.850 54.850 54.551 0.299 RESID 19 (A): CB 17.721 17.721 18.323 -0.602 RESID 19 (A): H 7.870 7.870 7.929 -0.059 RESID 20 (L): N 120.090 120.090 120.587 -0.497 RESID 20 (L): CA 52.000 52.000 58.185 -6.186 RESID 20 (L): H 8.000 8.000 7.741 0.259 RESID 21 (V): N 118.299 118.299 119.458 -1.159 RESID 21 (V): C 178.920 178.920 178.237 0.683 RESID 21 (V): CA 65.620 65.620 66.311 -0.691 RESID 21 (V): CB 31.277 31.277 30.860 0.417 RESID 21 (V): H 7.947 7.947 8.042 -0.095 RESID 22 (A): N 122.600 122.600 120.308 2.292 RESID 22 (A): HA 4.173 4.173 3.991 0.182 RESID 22 (A): C 179.540 179.540 179.743 -0.203 RESID 22 (A): CA 54.208 54.208 55.239 -1.031 RESID 22 (A): CB 18.442 18.442 18.050 0.392 RESID 22 (A): H 7.819 7.819 8.153 -0.334 RESID 23 (S): N 113.502 113.502 115.988 -2.486 RESID 23 (S): HA 4.015 4.015 4.047 -0.032 RESID 23 (S): C 175.890 175.890 176.876 -0.986 RESID 23 (S): CA 60.490 60.490 62.750 -2.260 RESID 23 (S): CB 63.510 63.510 62.858 0.652 RESID 23 (S): H 7.826 7.826 8.218 -0.392 RESID 24 (G): N 109.939 109.939 108.530 1.409 RESID 24 (G): C 176.180 176.180 175.366 0.814 RESID 24 (G): CA 46.650 46.650 46.765 -0.115 RESID 24 (G): H 7.985 7.985 8.495 -0.510 RESID 25 (G): N 109.396 109.396 110.014 -0.618 RESID 25 (G): C 175.330 175.330 175.417 -0.087 RESID 25 (G): CA 46.170 46.170 46.498 -0.329 RESID 25 (G): H 8.235 8.235 7.931 0.304 RESID 26 (I): N 120.211 120.211 122.945 -2.734 RESID 26 (I): C 177.400 177.400 177.952 -0.552 RESID 26 (I): CA 63.830 63.830 64.289 -0.459 RESID 26 (I): CB 37.839 37.839 38.401 -0.562 RESID 26 (I): H 7.998 7.998 7.991 0.007 RESID 27 (I): N 120.051 120.051 118.814 1.237 RESID 27 (I): C 177.900 177.900 177.657 0.243 RESID 27 (I): CA 63.850 63.850 64.863 -1.013 RESID 27 (I): CB 36.830 36.830 37.223 -0.393 RESID 27 (I): H 7.998 7.998 8.847 -0.849 RESID 28 (G): N 107.531 107.531 107.739 -0.208 RESID 28 (G): C 176.120 176.120 176.307 -0.187 RESID 28 (G): CA 46.800 46.800 46.498 0.301 RESID 28 (G): H 7.983 7.983 7.477 0.506 RESID 29 (Y): N 120.900 120.900 122.417 -1.517 RESID 29 (Y): C 176.530 176.530 177.504 -0.974 RESID 29 (Y): CA 60.730 60.730 61.172 -0.442 RESID 29 (Y): CB 38.488 38.488 38.650 -0.162 RESID 29 (Y): H 7.726 7.726 8.155 -0.429 RESID 30 (V): N 117.958 117.958 115.337 2.621 RESID 30 (V): C 177.600 177.600 176.790 0.810 RESID 30 (V): CA 64.375 64.375 63.518 0.857 RESID 30 (V): CB 31.421 31.421 32.242 -0.821 RESID 30 (V): H 7.849 7.849 8.114 -0.265 RESID 31 (K): N 120.116 120.116 116.237 3.879 RESID 31 (K): C 177.090 177.090 175.022 2.068 RESID 31 (K): CA 57.770 57.770 58.170 -0.400 RESID 31 (K): CB 32.215 32.215 31.632 0.583 RESID 31 (K): H 8.072 8.072 7.874 0.198 RESID 32 (A): N 122.082 122.082 120.053 2.029 RESID 32 (A): HA 4.241 4.241 4.383 -0.142 RESID 32 (A): C 178.780 178.780 176.016 2.764 RESID 32 (A): CA 53.260 53.260 52.163 1.097 RESID 32 (A): CB 18.730 18.730 19.065 -0.335 RESID 32 (A): H 7.786 7.786 7.622 0.164 RESID 33 (G): N 106.746 106.746 106.228 0.518 RESID 33 (G): C 174.790 174.790 174.050 0.740 RESID 33 (G): CA 45.820 45.820 45.376 0.444 RESID 33 (G): H 7.964 7.964 8.309 -0.345 RESID 34 (S): N 115.541 115.541 115.392 0.149 RESID 34 (S): HA 4.491 4.491 4.254 0.237 RESID 34 (S): C 174.920 174.920 175.366 -0.446 RESID 34 (S): CA 58.730 58.730 58.480 0.250 RESID 34 (S): CB 63.798 63.798 63.714 0.084 RESID 34 (S): H 8.049 8.049 7.912 0.137 RESID 35 (V): N 121.887 121.887 126.787 -4.900 RESID 35 (V): CA 65.330 65.330 67.137 -1.807 RESID 35 (V): CB 29.330 29.330 30.903 -1.573 RESID 35 (V): H 8.332 8.332 8.717 -0.385 RESID 37 (S): N 113.762 113.762 113.833 -0.071 RESID 37 (S): CA 61.130 61.130 61.424 -0.294 RESID 37 (S): CB 62.789 62.789 62.859 -0.070 RESID 37 (S): H 7.924 7.924 8.137 -0.213 RESID 38 (L): N 124.450 124.450 122.268 2.182 RESID 38 (L): C 176.440 176.440 178.123 -1.683 RESID 38 (L): CA 57.360 57.360 58.060 -0.700 RESID 38 (L): CB 41.805 41.805 41.866 -0.061 RESID 38 (L): H 8.108 8.108 7.541 0.567 RESID 39 (A): N 121.290 121.290 120.411 0.879 RESID 39 (A): CA 54.610 54.610 55.098 -0.488 RESID 39 (A): H 8.250 8.250 7.873 0.377 RESID 40 (A): N 120.070 120.070 119.368 0.702 RESID 40 (A): C 179.910 179.910 179.743 0.167 RESID 40 (A): CA 55.110 55.110 54.833 0.277 RESID 40 (A): CB 18.081 18.081 18.351 -0.270 RESID 40 (A): H 8.145 8.145 8.279 -0.134 RESID 41 (G): N 104.977 104.977 107.708 -2.731 RESID 41 (G): C 174.870 174.870 175.928 -1.058 RESID 41 (G): CA 46.925 46.925 46.863 0.062 RESID 41 (G): H 8.103 8.103 7.984 0.119 RESID 42 (L): N 122.431 122.431 122.671 -0.240 RESID 42 (L): CA 57.330 57.330 57.925 -0.595 RESID 42 (L): CB 41.805 41.805 41.767 0.038 RESID 42 (L): H 7.796 7.796 7.868 -0.072 RESID 43 (L): N 119.483 119.483 119.597 -0.114 RESID 43 (L): C 179.910 179.910 179.627 0.283 RESID 43 (L): CA 57.770 57.770 58.303 -0.533 RESID 43 (L): CB 41.372 41.372 41.821 -0.449 RESID 43 (L): H 7.862 7.862 8.031 -0.169 RESID 44 (F): N 117.117 117.117 118.616 -1.499 RESID 44 (F): HA 4.371 4.371 4.288 0.083 RESID 44 (F): C 178.530 178.530 177.628 0.902 RESID 44 (F): CA 60.150 60.150 60.561 -0.411 RESID 44 (F): CB 38.128 38.128 38.517 -0.390 RESID 44 (F): H 8.343 8.343 8.420 -0.077 RESID 45 (G): N 107.605 107.605 107.955 -0.350 RESID 45 (G): C 176.400 176.400 175.650 0.750 RESID 45 (G): CA 46.750 46.750 47.298 -0.548 RESID 45 (G): H 8.150 8.150 7.972 0.178 RESID 46 (S): N 117.713 117.713 118.159 -0.446 RESID 46 (S): C 176.130 176.130 176.810 -0.680 RESID 46 (S): CA 61.240 61.240 61.798 -0.558 RESID 46 (S): CB 63.294 63.294 63.060 0.234 RESID 46 (S): H 7.942 7.942 7.941 0.001 RESID 47 (L): N 121.618 121.618 123.166 -1.548 RESID 47 (L): C 178.510 178.510 178.361 0.149 RESID 47 (L): CA 56.760 56.760 57.326 -0.566 RESID 47 (L): CB 41.156 41.156 40.900 0.256 RESID 47 (L): H 7.910 7.910 8.053 -0.143 RESID 48 (A): N 121.557 121.557 120.083 1.474 RESID 48 (A): C 180.040 180.040 179.505 0.535 RESID 48 (A): CA 54.550 54.550 54.915 -0.365 RESID 48 (A): CB 18.081 18.081 17.715 0.366 RESID 48 (A): H 7.878 7.878 7.993 -0.115 RESID 49 (G): N 106.435 106.435 107.108 -0.673 RESID 49 (G): C 175.740 175.740 176.381 -0.641 RESID 49 (G): CA 46.280 46.280 47.006 -0.726 RESID 49 (G): H 8.085 8.085 7.998 0.087 RESID 50 (L): N 121.230 121.230 121.831 -0.601 RESID 50 (L): C 178.390 178.390 179.442 -1.052 RESID 50 (L): CA 56.430 56.430 56.874 -0.444 RESID 50 (L): CB 41.661 41.661 41.324 0.337 RESID 50 (L): H 7.770 7.770 7.939 -0.169 RESID 51 (G): N 106.525 106.525 106.969 -0.444 RESID 51 (G): C 174.820 174.820 175.543 -0.723 RESID 51 (G): CA 46.290 46.290 46.654 -0.364 RESID 51 (G): H 8.090 8.090 7.678 0.412 RESID 52 (A): N 122.773 122.773 122.870 -0.097 RESID 52 (A): HA 4.102 4.102 3.911 0.191 RESID 52 (A): C 178.320 178.320 177.387 0.933 RESID 52 (A): CA 53.420 53.420 53.588 -0.168 RESID 52 (A): CB 18.442 18.442 18.930 -0.488 RESID 52 (A): H 7.819 7.819 7.963 -0.144 RESID 53 (Y): N 118.481 118.481 115.356 3.125 RESID 53 (Y): C 176.390 176.390 175.102 1.288 RESID 53 (Y): CA 59.000 59.000 57.042 1.958 RESID 53 (Y): CB 38.344 38.344 37.740 0.604 RESID 53 (Y): H 7.794 7.794 7.242 0.551 RESID 54 (Q): N 120.770 120.770 119.946 0.824 RESID 54 (Q): CA 56.560 56.560 56.739 -0.179 RESID 54 (Q): CB 28.648 28.648 27.168 1.480 RESID 54 (Q): H 8.033 8.033 8.065 -0.032 RESID 55 (L): N 121.847 121.847 123.416 -1.569 RESID 55 (L): HA 4.170 4.170 4.416 -0.246 RESID 55 (L): C 177.790 177.790 175.482 2.308 RESID 55 (L): CA 56.010 56.010 55.609 0.401 RESID 55 (L): CB 41.805 41.805 42.276 -0.471 RESID 55 (L): H 8.018 8.018 8.209 -0.191 RESID 56 (S): N 113.937 113.937 114.302 -0.365 RESID 56 (S): C 174.710 174.710 173.347 1.363 RESID 56 (S): CA 59.050 59.050 58.482 0.568 RESID 56 (S): CB 63.554 63.554 63.552 0.002 RESID 56 (S): H 7.892 7.892 8.205 -0.313 RESID 57 (Q): N 120.154 120.154 119.050 1.104 RESID 57 (Q): HA 4.243 4.243 4.094 0.149 RESID 57 (Q): C 175.760 175.760 174.283 1.477 RESID 57 (Q): CA 55.650 55.650 57.146 -1.496 RESID 57 (Q): CB 29.548 29.548 29.017 0.531 RESID 57 (Q): H 7.625 7.625 8.323 -0.698 RESID 58 (D): N 120.090 120.090 120.670 -0.580 RESID 58 (D): CA 52.000 52.000 54.424 -2.424 RESID 58 (D): H 8.000 8.000 8.393 -0.393 RESID 59 (P): C 177.890 177.890 178.515 -0.625 RESID 60 (R): N 117.806 117.806 118.487 -0.681 RESID 60 (R): C 178.330 178.330 178.159 0.171 RESID 60 (R): CA 58.895 58.895 59.715 -0.820 RESID 60 (R): CB 29.202 29.202 29.573 -0.371 RESID 60 (R): H 8.402 8.402 8.278 0.124 RESID 61 (N): N 116.920 116.920 117.496 -0.576 RESID 61 (N): CA 55.300 55.300 56.151 -0.852 RESID 61 (N): CB 38.067 38.067 38.069 -0.002 RESID 61 (N): H 7.930 7.930 8.231 -0.301 RESID 62 (V): N 120.795 120.795 116.844 3.951 RESID 62 (V): CA 65.927 65.927 65.645 0.282 RESID 62 (V): CB 30.994 30.994 31.292 -0.298 RESID 62 (V): H 7.783 7.783 7.548 0.235 RESID 63 (W): N 120.550 120.550 122.385 -1.835 RESID 63 (W): HA 4.417 4.417 4.511 -0.094 RESID 63 (W): C 177.850 177.850 178.928 -1.078 RESID 63 (W): CA 60.130 60.130 61.111 -0.981 RESID 63 (W): CB 29.313 29.313 28.920 0.393 RESID 63 (W): H 7.760 7.760 7.942 -0.182 RESID 64 (V): N 117.896 117.896 118.177 -0.281 RESID 64 (V): C 179.270 179.270 178.147 1.123 RESID 64 (V): CA 66.530 66.530 67.313 -0.783 RESID 64 (V): CB 31.308 31.308 31.457 -0.149 RESID 64 (V): H 7.905 7.905 8.341 -0.436 RESID 65 (F): N 122.086 122.086 118.505 3.581 RESID 65 (F): HA 4.225 4.225 4.227 -0.002 RESID 65 (F): C 177.760 177.760 177.332 0.428 RESID 65 (F): CA 61.290 61.290 61.926 -0.636 RESID 65 (F): CB 38.560 38.560 38.821 -0.261 RESID 65 (F): H 7.857 7.857 7.370 0.487 RESID 66 (L): N 121.304 121.304 122.289 -0.985 RESID 66 (L): C 179.060 179.060 177.610 1.450 RESID 66 (L): CA 57.800 57.800 58.086 -0.286 RESID 66 (L): CB 41.300 41.300 41.859 -0.559 RESID 66 (L): H 8.326 8.326 8.404 -0.078 RESID 67 (A): N 120.420 120.420 119.319 1.101 RESID 67 (A): HA 4.396 4.396 3.905 0.491 RESID 67 (A): C 180.180 180.180 179.425 0.755 RESID 67 (A): CA 54.590 54.590 55.062 -0.472 RESID 67 (A): H 8.283 8.283 8.111 0.172 RESID 68 (T): N 111.152 111.152 115.653 -4.501 RESID 68 (T): C 175.830 175.830 176.633 -0.803 RESID 68 (T): CA 64.159 64.159 67.502 -3.343 RESID 68 (T): CB 69.711 69.711 68.370 1.341 RESID 68 (T): H 7.951 7.951 8.046 -0.095 RESID 69 (S): N 117.883 117.883 115.469 2.414 RESID 69 (S): C 176.000 176.000 176.911 -0.911 RESID 69 (S): CA 60.730 60.730 60.512 0.218 RESID 69 (S): H 7.839 7.839 8.007 -0.168 RESID 70 (G): N 111.078 111.078 110.872 0.206 RESID 70 (G): C 175.830 175.830 175.762 0.068 RESID 70 (G): CA 46.710 46.710 47.493 -0.783 RESID 70 (G): H 8.269 8.269 8.106 0.163 RESID 71 (T): N 117.727 117.727 118.479 -0.752 RESID 71 (T): C 176.110 176.110 176.574 -0.464 RESID 71 (T): CA 66.178 66.178 66.333 -0.155 RESID 71 (T): CB 68.630 68.630 69.039 -0.409 RESID 71 (T): H 7.823 7.823 7.815 0.008 RESID 72 (L): N 121.422 121.422 122.564 -1.142 RESID 72 (L): C 178.620 178.620 177.856 0.764 RESID 72 (L): CA 57.690 57.690 58.557 -0.867 RESID 72 (L): H 7.846 7.846 8.077 -0.231 RESID 73 (A): N 121.160 121.160 118.450 2.710 RESID 73 (A): C 180.440 180.440 179.732 0.708 RESID 73 (A): CA 55.180 55.180 53.795 1.385 RESID 73 (A): CB 17.865 17.865 19.011 -1.146 RESID 73 (A): H 8.050 8.050 8.154 -0.104 RESID 74 (G): N 106.017 106.017 109.366 -3.349 RESID 74 (G): CA 47.010 47.010 46.917 0.093 RESID 74 (G): H 8.132 8.132 7.829 0.303 RESID 75 (I): N 122.030 122.030 120.130 1.900 RESID 75 (I): C 178.530 178.530 176.071 2.459 RESID 75 (I): CA 64.730 64.730 62.898 1.832 RESID 75 (I): CB 37.767 37.767 38.563 -0.796 RESID 75 (I): H 7.930 7.930 7.923 0.007 RESID 76 (M): N 117.920 117.920 118.091 -0.171 RESID 76 (M): CA 57.810 57.810 54.788 3.022 RESID 76 (M): H 8.140 8.140 7.828 0.312 RESID 77 (G): N 109.118 109.118 107.065 2.053 RESID 77 (G): CA 45.771 45.771 45.004 0.767 RESID 77 (G): H 7.920 7.920 8.039 -0.119 RESID 78 (M): N 119.220 119.220 118.724 0.496 RESID 78 (M): CA 55.810 55.810 57.368 -1.558 RESID 78 (M): H 7.950 7.950 8.410 -0.460 RESID 79 (R): N 120.090 120.090 119.508 0.582 RESID 79 (R): CA 52.000 52.000 55.458 -3.458 RESID 79 (R): H 8.000 8.000 7.816 0.184 RESID 81 (Y): C 176.310 176.310 175.314 0.996 RESID 82 (H): N 118.270 118.270 118.814 -0.544 RESID 82 (H): C 174.940 174.940 173.969 0.971 RESID 82 (H): CA 55.850 55.850 56.541 -0.691 RESID 82 (H): H 8.130 8.130 8.381 -0.251 RESID 83 (S): N 115.818 115.818 114.875 0.943 RESID 83 (S): C 175.470 175.470 173.439 2.031 RESID 83 (S): CA 59.430 59.430 57.849 1.581 RESID 83 (S): CB 63.870 63.870 63.646 0.224 RESID 83 (S): H 8.007 8.007 8.173 -0.166 RESID 84 (G): N 110.518 110.518 108.966 1.552 RESID 84 (G): C 174.740 174.740 173.435 1.305 RESID 84 (G): CA 45.930 45.930 44.254 1.676 RESID 84 (G): H 8.099 8.099 7.740 0.359 RESID 85 (K): N 120.088 120.088 123.941 -3.853 RESID 85 (K): CA 56.443 56.443 56.818 -0.374 RESID 85 (K): CB 32.359 32.359 30.343 2.016 RESID 85 (K): H 7.810 7.810 8.289 -0.479 RESID 86 (F): N 118.766 118.766 113.896 4.870 RESID 86 (F): CA 57.810 57.810 57.998 -0.188 RESID 86 (F): CB 39.281 39.281 37.042 2.239 RESID 86 (F): H 7.911 7.911 8.029 -0.118 RESID 87 (M): N 120.600 120.600 119.702 0.898 RESID 87 (M): CA 53.150 53.150 60.537 -7.387 RESID 87 (M): H 7.670 7.670 8.147 -0.477 RESID 88 (P): C 176.820 176.820 176.421 0.399 RESID 89 (A): N 124.300 124.300 117.389 6.911 RESID 89 (A): C 179.480 179.480 176.200 3.280 RESID 89 (A): CA 53.390 53.390 52.273 1.117 RESID 89 (A): CB 18.802 18.802 18.909 -0.107 RESID 89 (A): H 8.302 8.302 7.683 0.619 RESID 90 (G): N 107.011 107.011 107.435 -0.424 RESID 90 (G): C 174.920 174.920 174.357 0.563 RESID 90 (G): CA 45.880 45.880 45.247 0.633 RESID 90 (G): H 8.341 8.341 8.043 0.298 RESID 91 (L): N 120.873 120.873 123.175 -2.302 RESID 91 (L): C 177.250 177.250 177.489 -0.239 RESID 91 (L): CA 56.100 56.100 57.989 -1.889 RESID 91 (L): CB 42.094 42.094 42.385 -0.290 RESID 91 (L): H 7.732 7.732 8.120 -0.388 RESID 92 (I): N 118.245 118.245 120.184 -1.939 RESID 92 (I): C 177.130 177.130 176.723 0.407 RESID 92 (I): CA 60.914 60.914 64.563 -3.649 RESID 92 (I): CB 38.128 38.128 37.345 0.783 RESID 92 (I): H 7.668 7.668 8.240 -0.572 RESID 93 (A): N 127.523 127.523 121.299 6.224 RESID 93 (A): C 179.370 179.370 179.841 -0.471 RESID 93 (A): CA 52.838 52.838 55.325 -2.486 RESID 93 (A): CB 19.019 19.019 18.084 0.935 RESID 93 (A): H 8.110 8.110 8.214 -0.104 RESID 94 (G): N 109.013 109.013 107.038 1.975 RESID 94 (G): C 175.290 175.290 175.893 -0.603 RESID 94 (G): CA 45.420 45.420 47.012 -1.592 RESID 94 (G): H 8.180 8.180 8.161 0.019 RESID 95 (A): N 123.130 123.130 124.188 -1.058 RESID 95 (A): C 180.040 180.040 179.700 0.340 RESID 95 (A): H 8.230 8.230 8.295 -0.065 RESID 96 (S): N 114.606 114.606 114.683 -0.077 RESID 96 (S): C 176.140 176.140 176.731 -0.591 RESID 96 (S): H 7.915 7.915 7.972 -0.057 RESID 97 (L): N 122.651 122.651 122.934 -0.283 RESID 97 (L): C 179.140 179.140 177.911 1.229 RESID 97 (L): H 8.066 8.066 7.905 0.161 RESID 99 (M): N 118.381 118.381 118.861 -0.480 RESID 99 (M): C 178.830 178.830 178.396 0.434 RESID 99 (M): CA 58.730 58.730 59.870 -1.141 RESID 99 (M): H 7.682 7.682 8.444 -0.762 RESID 100 (V): N 118.713 118.713 119.288 -0.575 RESID 100 (V): C 177.930 177.930 177.725 0.205 RESID 100 (V): CA 66.230 66.230 66.900 -0.670 RESID 100 (V): H 7.821 7.821 8.202 -0.381 RESID 101 (A): N 122.160 122.160 121.179 0.981 RESID 101 (A): C 180.470 180.470 179.703 0.767 RESID 101 (A): CA 55.340 55.340 55.304 0.036 RESID 101 (A): H 8.110 8.110 8.092 0.018 RESID 102 (K): N 120.260 120.260 118.806 1.454 RESID 102 (K): C 177.490 177.490 178.308 -0.818 RESID 102 (K): CA 57.490 57.490 59.124 -1.634 RESID 102 (K): H 7.870 7.870 7.708 0.162 RESID 103 (V): N 120.410 120.410 117.239 3.171 RESID 103 (V): C 176.240 176.240 177.956 -1.716 RESID 103 (V): CA 65.720 65.720 65.468 0.253 RESID 103 (V): H 7.990 7.990 8.004 -0.014 RESID 104 (G): N 108.926 108.926 106.946 1.980 RESID 104 (G): C 175.150 175.150 175.047 0.103 RESID 104 (G): CA 47.650 47.650 45.803 1.847 RESID 104 (G): H 8.477 8.477 7.867 0.610 RESID 105 (V): N 119.350 119.350 120.681 -1.331 RESID 105 (V): C 178.390 178.390 176.084 2.306 RESID 105 (V): CA 66.140 66.140 62.660 3.480 RESID 105 (V): H 8.310 8.310 7.822 0.488 RESID 106 (S): N 115.964 115.964 117.759 -1.795 RESID 106 (S): C 177.250 177.250 173.323 3.927 RESID 106 (S): CA 61.130 61.130 59.335 1.795 RESID 106 (S): H 7.815 7.815 8.321 -0.506 RESID 107 (M): N 120.190 120.190 125.042 -4.852 RESID 107 (M): C 177.190 177.190 175.852 1.338 RESID 107 (M): CA 57.450 57.450 54.941 2.509 RESID 107 (M): H 7.820 7.820 8.181 -0.361 RESID 108 (F): N 117.325 117.325 123.675 -6.350 RESID 108 (F): C 175.740 175.740 175.573 0.167 RESID 108 (F): CA 58.870 58.870 60.302 -1.432 RESID 108 (F): H 7.735 7.735 8.807 -1.072 RESID 109 (N): N 118.878 118.878 115.309 3.569 RESID 109 (N): C 174.830 174.830 174.789 0.041 RESID 109 (N): CA 53.060 53.060 53.622 -0.562 RESID 109 (N): CB 39.065 39.065 38.440 0.625 RESID 109 (N): H 7.907 7.907 8.221 -0.314 RESID 110 (R): N 122.870 122.870 119.698 3.172 RESID 110 (R): CA 54.150 54.150 56.194 -2.043 RESID 110 (R): H 7.894 7.894 8.734 -0.840 RESID 111 (P): C 176.590 176.590 176.568 0.022 N HA C CA CB H RESID 3 (D): -1.465 -0.704 1.436 1.013 -1.716 -0.014 RESID 4 (T): -1.686 0.503 1.310 0.603 -0.198 -0.047 RESID 5 (S): 0.926 -0.216 1.269 0.764 1.121 -0.356 RESID 6 (S): 0.624 -0.176 0.331 0.172 0.322 -0.400 RESID 7 (V): 1.901 ----- 2.011 0.255 -2.126 0.313 RESID 8 (V): 4.418 ----- ----- 1.754 ----- 0.235 RESID 9 (P): ----- ----- 0.736 1.136 ----- ----- RESID 10 (L): -0.691 ----- -0.011 -3.033 -0.383 -0.768 RESID 11 (H): -0.403 0.254 -3.021 -3.219 -1.672 0.070 RESID 12 (W): ----- ----- -1.436 ----- ----- ----- RESID 13 (F): 0.913 0.147 -0.702 -2.188 -0.399 -1.263 RESID 14 (G): 1.026 ----- 0.111 -0.587 ----- -0.544 RESID 15 (F): -0.756 0.132 -0.185 -0.555 0.013 0.009 RESID 16 (G): -0.039 ----- -0.915 0.328 ----- -0.461 RESID 17 (Y): -1.908 ----- -0.194 0.012 -0.216 -0.220 RESID 18 (A): 0.322 -0.109 -0.500 -0.155 -0.202 -0.374 RESID 19 (A): -0.434 ----- ----- 0.299 -0.602 -0.059 RESID 20 (L): -0.497 ----- ----- -6.186 ----- 0.259 RESID 21 (V): -1.159 ----- 0.683 -0.691 0.417 -0.095 RESID 22 (A): 2.292 0.182 -0.203 -1.031 0.392 -0.334 RESID 23 (S): -2.486 -0.032 -0.986 -2.260 0.652 -0.392 RESID 24 (G): 1.409 ----- 0.814 -0.115 ----- -0.510 RESID 25 (G): -0.618 ----- -0.087 -0.329 ----- 0.304 RESID 26 (I): -2.734 ----- -0.552 -0.459 -0.562 0.007 RESID 27 (I): 1.237 ----- 0.243 -1.013 -0.393 -0.849 RESID 28 (G): -0.208 ----- -0.187 0.301 ----- 0.506 RESID 29 (Y): -1.517 ----- -0.974 -0.442 -0.162 -0.429 RESID 30 (V): 2.621 ----- 0.810 0.857 -0.821 -0.265 RESID 31 (K): 3.879 ----- 2.068 -0.400 0.583 0.198 RESID 32 (A): 2.029 -0.142 2.764 1.097 -0.335 0.164 RESID 33 (G): 0.518 ----- 0.740 0.444 ----- -0.345 RESID 34 (S): 0.149 0.237 -0.446 0.250 0.084 0.137 RESID 35 (V): -4.900 ----- ----- -1.807 -1.573 -0.385 RESID 37 (S): -0.071 ----- ----- -0.294 -0.070 -0.213 RESID 38 (L): 2.182 ----- -1.683 -0.700 -0.061 0.567 RESID 39 (A): 0.879 ----- ----- -0.488 ----- 0.377 RESID 40 (A): 0.702 ----- 0.167 0.277 -0.270 -0.134 RESID 41 (G): -2.731 ----- -1.058 0.062 ----- 0.119 RESID 42 (L): -0.240 ----- ----- -0.595 0.038 -0.072 RESID 43 (L): -0.114 ----- 0.283 -0.533 -0.449 -0.169 RESID 44 (F): -1.499 0.083 0.902 -0.411 -0.390 -0.077 RESID 45 (G): -0.350 ----- 0.750 -0.548 ----- 0.178 RESID 46 (S): -0.446 ----- -0.680 -0.558 0.234 0.001 RESID 47 (L): -1.548 ----- 0.149 -0.566 0.256 -0.143 RESID 48 (A): 1.474 ----- 0.535 -0.365 0.366 -0.115 RESID 49 (G): -0.673 ----- -0.641 -0.726 ----- 0.087 RESID 50 (L): -0.601 ----- -1.052 -0.444 0.337 -0.169 RESID 51 (G): -0.444 ----- -0.723 -0.364 ----- 0.412 RESID 52 (A): -0.097 0.191 0.933 -0.168 -0.488 -0.144 RESID 53 (Y): 3.125 ----- 1.288 1.958 0.604 0.551 RESID 54 (Q): 0.824 ----- ----- -0.179 1.480 -0.032 RESID 55 (L): -1.569 -0.246 2.308 0.401 -0.471 -0.191 RESID 56 (S): -0.365 ----- 1.363 0.568 0.002 -0.313 RESID 57 (Q): 1.104 0.149 1.477 -1.496 0.531 -0.698 RESID 58 (D): -0.580 ----- ----- -2.424 ----- -0.393 RESID 59 (P): ----- ----- -0.625 ----- ----- ----- RESID 60 (R): -0.681 ----- 0.171 -0.820 -0.371 0.124 RESID 61 (N): -0.576 ----- ----- -0.852 -0.002 -0.301 RESID 62 (V): 3.951 ----- ----- 0.282 -0.298 0.235 RESID 63 (W): -1.835 -0.094 -1.078 -0.981 0.393 -0.182 RESID 64 (V): -0.281 ----- 1.123 -0.783 -0.149 -0.436 RESID 65 (F): 3.581 -0.002 0.428 -0.636 -0.261 0.487 RESID 66 (L): -0.985 ----- 1.450 -0.286 -0.559 -0.078 RESID 67 (A): 1.101 0.491 0.755 -0.472 ----- 0.172 RESID 68 (T): -4.501 ----- -0.803 -3.343 1.341 -0.095 RESID 69 (S): 2.414 ----- -0.911 0.218 ----- -0.168 RESID 70 (G): 0.206 ----- 0.068 -0.783 ----- 0.163 RESID 71 (T): -0.752 ----- -0.464 -0.155 -0.409 0.008 RESID 72 (L): -1.142 ----- 0.764 -0.867 ----- -0.231 RESID 73 (A): 2.710 ----- 0.708 1.385 -1.146 -0.104 RESID 74 (G): -3.349 ----- ----- 0.093 ----- 0.303 RESID 75 (I): 1.900 ----- 2.459 1.832 -0.796 0.007 RESID 76 (M): -0.171 ----- ----- 3.022 ----- 0.312 RESID 77 (G): 2.053 ----- ----- 0.767 ----- -0.119 RESID 78 (M): 0.496 ----- ----- -1.558 ----- -0.460 RESID 79 (R): 0.582 ----- ----- -3.458 ----- 0.184 RESID 81 (Y): ----- ----- 0.996 ----- ----- ----- RESID 82 (H): -0.544 ----- 0.971 -0.691 ----- -0.251 RESID 83 (S): 0.943 ----- 2.031 1.581 0.224 -0.166 RESID 84 (G): 1.552 ----- 1.305 1.676 ----- 0.359 RESID 85 (K): -3.853 ----- ----- -0.374 2.016 -0.479 RESID 86 (F): 4.870 ----- ----- -0.188 2.239 -0.118 RESID 87 (M): 0.898 ----- ----- -7.387 ----- -0.477 RESID 88 (P): ----- ----- 0.399 ----- ----- ----- RESID 89 (A): 6.911 ----- 3.280 1.117 -0.107 0.619 RESID 90 (G): -0.424 ----- 0.563 0.633 ----- 0.298 RESID 91 (L): -2.302 ----- -0.239 -1.889 -0.290 -0.388 RESID 92 (I): -1.939 ----- 0.407 -3.649 0.783 -0.572 RESID 93 (A): 6.224 ----- -0.471 -2.486 0.935 -0.104 RESID 94 (G): 1.975 ----- -0.603 -1.592 ----- 0.019 RESID 95 (A): -1.058 ----- 0.340 ----- ----- -0.065 RESID 96 (S): -0.077 ----- -0.591 ----- ----- -0.057 RESID 97 (L): -0.283 ----- 1.229 ----- ----- 0.161 RESID 99 (M): -0.480 ----- 0.434 -1.141 ----- -0.762 RESID 100 (V): -0.575 ----- 0.205 -0.670 ----- -0.381 RESID 101 (A): 0.981 ----- 0.767 0.036 ----- 0.018 RESID 102 (K): 1.454 ----- -0.818 -1.634 ----- 0.162 RESID 103 (V): 3.171 ----- -1.716 0.253 ----- -0.014 RESID 104 (G): 1.980 ----- 0.103 1.847 ----- 0.610 RESID 105 (V): -1.331 ----- 2.306 3.480 ----- 0.488 RESID 106 (S): -1.795 ----- 3.927 1.795 ----- -0.506 RESID 107 (M): -4.852 ----- 1.338 2.509 ----- -0.361 RESID 108 (F): -6.350 ----- 0.167 -1.432 ----- -1.072 RESID 109 (N): 3.569 ----- 0.041 -0.562 0.625 -0.314 RESID 110 (R): 3.172 ----- ----- -2.043 ----- -0.840 RESID 111 (P): ----- ----- 0.022 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.220 ppm Count: 100 Average Difference: -0.183 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 35 Average Difference: -0.104 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 87 Average Difference: -0.365 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.658 ppm Count: 98 Average Difference: 0.418 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 58 Average Difference: 0.034 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 100 Average Difference: 0.108 +/- 0.362 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 173.788 2.382 RESID 3 (D): N 120.369 120.369 121.672 -1.303 RESID 3 (D): HA 4.150 4.150 4.562 -0.412 RESID 3 (D): C 176.980 176.980 177.583 -0.603 RESID 3 (D): CA 54.837 54.837 55.138 -0.301 RESID 3 (D): CB 40.796 40.796 40.795 0.001 RESID 3 (D): H 8.275 8.275 8.749 -0.474 RESID 4 (T): N 114.220 114.220 115.932 -1.712 RESID 4 (T): HA 4.636 4.636 4.229 0.407 RESID 4 (T): C 175.530 175.530 175.164 0.366 RESID 4 (T): CA 62.790 62.790 63.926 -1.136 RESID 4 (T): CB 69.134 69.134 69.159 -0.025 RESID 4 (T): H 7.990 7.990 8.029 -0.039 RESID 5 (S): N 117.664 117.664 112.140 5.524 RESID 5 (S): HA 4.296 4.296 4.657 -0.361 RESID 5 (S): C 175.200 175.200 173.089 2.111 RESID 5 (S): CA 59.443 59.443 57.956 1.487 RESID 5 (S): CB 63.438 63.438 64.596 -1.158 RESID 5 (S): H 8.255 8.255 7.827 0.428 RESID 6 (S): N 117.093 117.093 114.154 2.939 RESID 6 (S): HA 4.317 4.317 4.526 -0.209 RESID 6 (S): C 174.770 174.770 175.722 -0.952 RESID 6 (S): CA 58.737 58.737 59.006 -0.269 RESID 6 (S): CB 63.656 63.656 63.858 -0.203 RESID 6 (S): H 8.050 8.050 8.874 -0.824 RESID 7 (V): N 119.995 119.995 122.401 -2.406 RESID 7 (V): C 176.150 176.150 175.807 0.343 RESID 7 (V): CA 62.743 62.743 64.320 -1.577 RESID 7 (V): CB 32.215 32.215 32.206 0.009 RESID 7 (V): H 7.775 7.775 8.070 -0.295 RESID 8 (V): N 121.090 121.090 116.215 4.875 RESID 8 (V): CA 60.910 60.910 60.403 0.507 RESID 8 (V): H 7.730 7.730 7.528 0.202 RESID 9 (P): C 178.410 178.410 177.672 0.738 RESID 9 (P): CA 63.510 63.510 62.249 1.261 RESID 10 (L): N 121.410 121.410 122.209 -0.799 RESID 10 (L): C 178.910 178.910 178.721 0.189 RESID 10 (L): CA 56.850 56.850 58.318 -1.468 RESID 10 (L): CB 41.445 41.445 41.298 0.147 RESID 10 (L): H 7.930 7.930 8.437 -0.507 RESID 11 (H): N 116.900 116.900 116.656 0.244 RESID 11 (H): HA 4.631 4.631 4.384 0.247 RESID 11 (H): C 174.990 174.990 178.280 -3.290 RESID 11 (H): CA 57.000 57.000 59.688 -2.688 RESID 11 (H): CB 27.960 27.960 29.530 -1.570 RESID 11 (H): H 8.384 8.384 8.244 0.140 RESID 12 (W): C 177.660 177.660 179.028 -1.368 RESID 13 (F): N 119.238 119.238 118.062 1.176 RESID 13 (F): HA 4.288 4.288 4.108 0.180 RESID 13 (F): C 177.410 177.410 177.845 -0.435 RESID 13 (F): CA 60.698 60.698 62.807 -2.109 RESID 13 (F): CB 38.344 38.344 38.762 -0.418 RESID 13 (F): H 7.883 7.883 9.078 -1.195 RESID 14 (G): N 107.209 107.209 106.428 0.781 RESID 14 (G): C 176.220 176.220 175.826 0.394 RESID 14 (G): CA 47.080 47.080 47.348 -0.268 RESID 14 (G): H 7.911 7.911 8.353 -0.442 RESID 15 (F): N 121.880 121.880 123.083 -1.203 RESID 15 (F): HA 4.413 4.413 4.319 0.094 RESID 15 (F): C 177.840 177.840 177.700 0.140 RESID 15 (F): CA 60.090 60.090 60.573 -0.483 RESID 15 (F): CB 38.849 38.849 39.150 -0.301 RESID 15 (F): H 7.900 7.900 8.344 -0.444 RESID 16 (G): N 107.640 107.640 107.243 0.397 RESID 16 (G): C 174.910 174.910 175.607 -0.697 RESID 16 (G): CA 47.330 47.330 46.906 0.424 RESID 16 (G): H 8.320 8.320 8.750 -0.430 RESID 17 (Y): N 121.804 121.804 123.625 -1.821 RESID 17 (Y): C 177.120 177.120 176.992 0.128 RESID 17 (Y): CA 61.670 61.670 61.817 -0.147 RESID 17 (Y): CB 38.401 38.401 38.698 -0.297 RESID 17 (Y): H 8.365 8.365 8.311 0.054 RESID 18 (A): N 120.785 120.785 120.581 0.204 RESID 18 (A): HA 3.883 3.883 3.951 -0.068 RESID 18 (A): C 178.790 178.790 179.211 -0.421 RESID 18 (A): CA 55.040 55.040 55.156 -0.116 RESID 18 (A): CB 17.721 17.721 17.963 -0.242 RESID 18 (A): H 7.949 7.949 8.290 -0.341 RESID 19 (A): N 120.210 120.210 120.168 0.042 RESID 19 (A): CA 54.850 54.850 54.321 0.529 RESID 19 (A): CB 17.721 17.721 17.949 -0.228 RESID 19 (A): H 7.870 7.870 7.759 0.111 RESID 20 (L): N 120.090 120.090 120.749 -0.659 RESID 20 (L): CA 52.000 52.000 57.838 -5.838 RESID 20 (L): H 8.000 8.000 7.558 0.442 RESID 21 (V): N 118.299 118.299 118.980 -0.681 RESID 21 (V): C 178.920 178.920 177.802 1.118 RESID 21 (V): CA 65.620 65.620 65.714 -0.094 RESID 21 (V): CB 31.277 31.277 31.253 0.024 RESID 21 (V): H 7.947 7.947 7.907 0.040 RESID 22 (A): N 122.600 122.600 121.901 0.699 RESID 22 (A): HA 4.173 4.173 3.918 0.255 RESID 22 (A): C 179.540 179.540 179.244 0.296 RESID 22 (A): CA 54.208 54.208 55.167 -0.959 RESID 22 (A): CB 18.442 18.442 18.026 0.416 RESID 22 (A): H 7.819 7.819 8.008 -0.189 RESID 23 (S): N 113.502 113.502 114.218 -0.716 RESID 23 (S): HA 4.015 4.015 3.971 0.044 RESID 23 (S): C 175.890 175.890 177.034 -1.144 RESID 23 (S): CA 60.490 60.490 61.964 -1.474 RESID 23 (S): CB 63.510 63.510 62.899 0.611 RESID 23 (S): H 7.826 7.826 8.385 -0.559 RESID 24 (G): N 109.939 109.939 108.063 1.876 RESID 24 (G): C 176.180 176.180 175.347 0.833 RESID 24 (G): CA 46.650 46.650 46.807 -0.157 RESID 24 (G): H 7.985 7.985 8.409 -0.424 RESID 25 (G): N 109.396 109.396 109.876 -0.480 RESID 25 (G): C 175.330 175.330 175.448 -0.118 RESID 25 (G): CA 46.170 46.170 46.168 0.002 RESID 25 (G): H 8.235 8.235 7.659 0.576 RESID 26 (I): N 120.211 120.211 122.632 -2.421 RESID 26 (I): C 177.400 177.400 177.748 -0.348 RESID 26 (I): CA 63.830 63.830 64.530 -0.700 RESID 26 (I): CB 37.839 37.839 38.274 -0.435 RESID 26 (I): H 7.998 7.998 7.905 0.093 RESID 27 (I): N 120.051 120.051 118.649 1.402 RESID 27 (I): C 177.900 177.900 177.083 0.817 RESID 27 (I): CA 63.850 63.850 64.082 -0.232 RESID 27 (I): CB 36.830 36.830 37.668 -0.838 RESID 27 (I): H 7.998 7.998 8.574 -0.576 RESID 28 (G): N 107.531 107.531 107.485 0.046 RESID 28 (G): C 176.120 176.120 176.220 -0.100 RESID 28 (G): CA 46.800 46.800 46.717 0.083 RESID 28 (G): H 7.983 7.983 7.415 0.568 RESID 29 (Y): N 120.900 120.900 123.257 -2.357 RESID 29 (Y): C 176.530 176.530 177.469 -0.939 RESID 29 (Y): CA 60.730 60.730 60.976 -0.246 RESID 29 (Y): CB 38.488 38.488 38.583 -0.095 RESID 29 (Y): H 7.726 7.726 7.973 -0.247 RESID 30 (V): N 117.958 117.958 115.558 2.400 RESID 30 (V): C 177.600 177.600 176.923 0.677 RESID 30 (V): CA 64.375 64.375 64.805 -0.430 RESID 30 (V): CB 31.421 31.421 31.782 -0.361 RESID 30 (V): H 7.849 7.849 8.478 -0.629 RESID 31 (K): N 120.116 120.116 117.263 2.853 RESID 31 (K): C 177.090 177.090 175.196 1.894 RESID 31 (K): CA 57.770 57.770 58.347 -0.577 RESID 31 (K): CB 32.215 32.215 31.258 0.957 RESID 31 (K): H 8.072 8.072 7.391 0.681 RESID 32 (A): N 122.082 122.082 121.275 0.807 RESID 32 (A): HA 4.241 4.241 4.344 -0.103 RESID 32 (A): C 178.780 178.780 177.111 1.669 RESID 32 (A): CA 53.260 53.260 52.314 0.946 RESID 32 (A): CB 18.730 18.730 19.149 -0.419 RESID 32 (A): H 7.786 7.786 7.851 -0.065 RESID 33 (G): N 106.746 106.746 107.870 -1.124 RESID 33 (G): C 174.790 174.790 174.343 0.447 RESID 33 (G): CA 45.820 45.820 45.220 0.600 RESID 33 (G): H 7.964 7.964 8.399 -0.435 RESID 34 (S): N 115.541 115.541 114.913 0.628 RESID 34 (S): HA 4.491 4.491 4.992 -0.501 RESID 34 (S): C 174.920 174.920 174.561 0.359 RESID 34 (S): CA 58.730 58.730 57.269 1.461 RESID 34 (S): CB 63.798 63.798 65.396 -1.598 RESID 34 (S): H 8.049 8.049 8.122 -0.073 RESID 35 (V): N 121.887 121.887 118.484 3.403 RESID 35 (V): CA 65.330 65.330 63.429 1.901 RESID 35 (V): CB 29.330 29.330 31.775 -2.445 RESID 35 (V): H 8.332 8.332 8.267 0.065 RESID 37 (S): N 113.762 113.762 114.922 -1.160 RESID 37 (S): CA 61.130 61.130 61.341 -0.211 RESID 37 (S): CB 62.789 62.789 62.963 -0.174 RESID 37 (S): H 7.924 7.924 7.785 0.139 RESID 38 (L): N 124.450 124.450 121.555 2.895 RESID 38 (L): C 176.440 176.440 177.983 -1.543 RESID 38 (L): CA 57.360 57.360 57.581 -0.221 RESID 38 (L): CB 41.805 41.805 42.004 -0.199 RESID 38 (L): H 8.108 8.108 7.824 0.284 RESID 39 (A): N 121.290 121.290 120.338 0.952 RESID 39 (A): CA 54.610 54.610 55.011 -0.401 RESID 39 (A): H 8.250 8.250 7.798 0.452 RESID 40 (A): N 120.070 120.070 120.459 -0.389 RESID 40 (A): C 179.910 179.910 179.774 0.136 RESID 40 (A): CA 55.110 55.110 54.827 0.283 RESID 40 (A): CB 18.081 18.081 18.286 -0.205 RESID 40 (A): H 8.145 8.145 8.078 0.067 RESID 41 (G): N 104.977 104.977 107.914 -2.937 RESID 41 (G): C 174.870 174.870 176.368 -1.498 RESID 41 (G): CA 46.925 46.925 46.806 0.119 RESID 41 (G): H 8.103 8.103 8.085 0.018 RESID 42 (L): N 122.431 122.431 123.257 -0.826 RESID 42 (L): CA 57.330 57.330 57.575 -0.245 RESID 42 (L): CB 41.805 41.805 41.427 0.378 RESID 42 (L): H 7.796 7.796 7.866 -0.070 RESID 43 (L): N 119.483 119.483 120.131 -0.648 RESID 43 (L): C 179.910 179.910 179.856 0.054 RESID 43 (L): CA 57.770 57.770 58.749 -0.980 RESID 43 (L): CB 41.372 41.372 40.885 0.487 RESID 43 (L): H 7.862 7.862 8.048 -0.186 RESID 44 (F): N 117.117 117.117 117.932 -0.815 RESID 44 (F): HA 4.371 4.371 4.253 0.118 RESID 44 (F): C 178.530 178.530 177.968 0.562 RESID 44 (F): CA 60.150 60.150 61.320 -1.170 RESID 44 (F): CB 38.128 38.128 38.502 -0.374 RESID 44 (F): H 8.343 8.343 8.487 -0.144 RESID 45 (G): N 107.605 107.605 107.852 -0.247 RESID 45 (G): C 176.400 176.400 175.802 0.598 RESID 45 (G): CA 46.750 46.750 47.379 -0.629 RESID 45 (G): H 8.150 8.150 8.172 -0.022 RESID 46 (S): N 117.713 117.713 118.441 -0.728 RESID 46 (S): C 176.130 176.130 176.897 -0.767 RESID 46 (S): CA 61.240 61.240 61.641 -0.400 RESID 46 (S): CB 63.294 63.294 62.976 0.318 RESID 46 (S): H 7.942 7.942 8.002 -0.060 RESID 47 (L): N 121.618 121.618 122.847 -1.229 RESID 47 (L): C 178.510 178.510 177.779 0.731 RESID 47 (L): CA 56.760 56.760 57.372 -0.612 RESID 47 (L): CB 41.156 41.156 41.615 -0.459 RESID 47 (L): H 7.910 7.910 8.176 -0.266 RESID 48 (A): N 121.557 121.557 120.698 0.859 RESID 48 (A): C 180.040 180.040 179.822 0.218 RESID 48 (A): CA 54.550 54.550 55.127 -0.577 RESID 48 (A): CB 18.081 18.081 17.970 0.111 RESID 48 (A): H 7.878 7.878 7.953 -0.075 RESID 49 (G): N 106.435 106.435 107.789 -1.354 RESID 49 (G): C 175.740 175.740 176.570 -0.830 RESID 49 (G): CA 46.280 46.280 47.111 -0.831 RESID 49 (G): H 8.085 8.085 8.202 -0.117 RESID 50 (L): N 121.230 121.230 121.599 -0.369 RESID 50 (L): C 178.390 178.390 178.978 -0.588 RESID 50 (L): CA 56.430 56.430 57.724 -1.294 RESID 50 (L): CB 41.661 41.661 41.707 -0.046 RESID 50 (L): H 7.770 7.770 8.492 -0.722 RESID 51 (G): N 106.525 106.525 106.065 0.460 RESID 51 (G): C 174.820 174.820 176.489 -1.669 RESID 51 (G): CA 46.290 46.290 47.031 -0.741 RESID 51 (G): H 8.090 8.090 7.741 0.349 RESID 52 (A): N 122.773 122.773 126.164 -3.391 RESID 52 (A): HA 4.102 4.102 4.027 0.075 RESID 52 (A): C 178.320 178.320 177.633 0.687 RESID 52 (A): CA 53.420 53.420 54.124 -0.704 RESID 52 (A): CB 18.442 18.442 18.687 -0.245 RESID 52 (A): H 7.819 7.819 8.500 -0.681 RESID 53 (Y): N 118.481 118.481 115.825 2.656 RESID 53 (Y): C 176.390 176.390 175.259 1.131 RESID 53 (Y): CA 59.000 59.000 59.424 -0.424 RESID 53 (Y): CB 38.344 38.344 38.774 -0.430 RESID 53 (Y): H 7.794 7.794 7.662 0.132 RESID 54 (Q): N 120.770 120.770 116.643 4.127 RESID 54 (Q): CA 56.560 56.560 56.345 0.215 RESID 54 (Q): CB 28.648 28.648 33.025 -4.377 RESID 54 (Q): H 8.033 8.033 8.253 -0.220 RESID 55 (L): N 121.847 121.847 115.539 6.308 RESID 55 (L): HA 4.170 4.170 4.563 -0.393 RESID 55 (L): C 177.790 177.790 174.976 2.814 RESID 55 (L): CA 56.010 56.010 56.060 -0.050 RESID 55 (L): CB 41.805 41.805 44.270 -2.465 RESID 55 (L): H 8.018 8.018 7.463 0.555 RESID 56 (S): N 113.937 113.937 118.520 -4.583 RESID 56 (S): C 174.710 174.710 173.229 1.481 RESID 56 (S): CA 59.050 59.050 58.815 0.235 RESID 56 (S): CB 63.554 63.554 63.658 -0.104 RESID 56 (S): H 7.892 7.892 8.554 -0.662 RESID 57 (Q): N 120.154 120.154 122.226 -2.072 RESID 57 (Q): HA 4.243 4.243 4.512 -0.269 RESID 57 (Q): C 175.760 175.760 174.387 1.373 RESID 57 (Q): CA 55.650 55.650 55.148 0.502 RESID 57 (Q): CB 29.548 29.548 29.789 -0.241 RESID 57 (Q): H 7.625 7.625 8.238 -0.613 RESID 58 (D): N 120.090 120.090 123.869 -3.779 RESID 58 (D): CA 52.000 52.000 54.439 -2.439 RESID 58 (D): H 8.000 8.000 8.766 -0.766 RESID 59 (P): C 177.890 177.890 178.641 -0.751 RESID 60 (R): N 117.806 117.806 120.298 -2.492 RESID 60 (R): C 178.330 178.330 178.552 -0.222 RESID 60 (R): CA 58.895 58.895 60.203 -1.308 RESID 60 (R): CB 29.202 29.202 29.418 -0.216 RESID 60 (R): H 8.402 8.402 8.632 -0.230 RESID 61 (N): N 116.920 116.920 117.315 -0.395 RESID 61 (N): CA 55.300 55.300 56.344 -1.044 RESID 61 (N): CB 38.067 38.067 38.051 0.016 RESID 61 (N): H 7.930 7.930 8.373 -0.443 RESID 62 (V): N 120.795 120.795 120.991 -0.196 RESID 62 (V): CA 65.927 65.927 66.749 -0.822 RESID 62 (V): CB 30.994 30.994 31.347 -0.353 RESID 62 (V): H 7.783 7.783 7.618 0.165 RESID 63 (W): N 120.550 120.550 121.673 -1.123 RESID 63 (W): HA 4.417 4.417 4.275 0.142 RESID 63 (W): C 177.850 177.850 178.546 -0.696 RESID 63 (W): CA 60.130 60.130 62.219 -2.089 RESID 63 (W): CB 29.313 29.313 29.057 0.256 RESID 63 (W): H 7.760 7.760 8.463 -0.703 RESID 64 (V): N 117.896 117.896 118.354 -0.458 RESID 64 (V): C 179.270 179.270 178.286 0.984 RESID 64 (V): CA 66.530 66.530 66.672 -0.142 RESID 64 (V): CB 31.308 31.308 31.361 -0.053 RESID 64 (V): H 7.905 7.905 8.004 -0.099 RESID 65 (F): N 122.086 122.086 118.956 3.130 RESID 65 (F): HA 4.225 4.225 4.198 0.027 RESID 65 (F): C 177.760 177.760 177.403 0.357 RESID 65 (F): CA 61.290 61.290 62.257 -0.967 RESID 65 (F): CB 38.560 38.560 38.887 -0.327 RESID 65 (F): H 7.857 7.857 8.079 -0.222 RESID 66 (L): N 121.304 121.304 121.905 -0.601 RESID 66 (L): C 179.060 179.060 178.765 0.295 RESID 66 (L): CA 57.800 57.800 58.365 -0.565 RESID 66 (L): CB 41.300 41.300 41.882 -0.582 RESID 66 (L): H 8.326 8.326 8.203 0.123 RESID 67 (A): N 120.420 120.420 119.889 0.531 RESID 67 (A): HA 4.396 4.396 3.824 0.572 RESID 67 (A): C 180.180 180.180 179.187 0.993 RESID 67 (A): CA 54.590 54.590 55.043 -0.453 RESID 67 (A): H 8.283 8.283 7.927 0.356 RESID 68 (T): N 111.152 111.152 115.958 -4.806 RESID 68 (T): C 175.830 175.830 176.820 -0.990 RESID 68 (T): CA 64.159 64.159 67.022 -2.863 RESID 68 (T): CB 69.711 69.711 68.598 1.113 RESID 68 (T): H 7.951 7.951 7.945 0.006 RESID 69 (S): N 117.883 117.883 116.210 1.673 RESID 69 (S): C 176.000 176.000 177.155 -1.155 RESID 69 (S): CA 60.730 60.730 61.671 -0.941 RESID 69 (S): H 7.839 7.839 8.005 -0.166 RESID 70 (G): N 111.078 111.078 110.555 0.523 RESID 70 (G): C 175.830 175.830 175.583 0.247 RESID 70 (G): CA 46.710 46.710 47.407 -0.697 RESID 70 (G): H 8.269 8.269 8.067 0.202 RESID 71 (T): N 117.727 117.727 116.965 0.762 RESID 71 (T): C 176.110 176.110 176.650 -0.540 RESID 71 (T): CA 66.178 66.178 65.108 1.070 RESID 71 (T): CB 68.630 68.630 68.884 -0.254 RESID 71 (T): H 7.823 7.823 7.763 0.060 RESID 72 (L): N 121.422 121.422 121.557 -0.135 RESID 72 (L): C 178.620 178.620 178.222 0.398 RESID 72 (L): CA 57.690 57.690 58.217 -0.527 RESID 72 (L): H 7.846 7.846 8.205 -0.359 RESID 73 (A): N 121.160 121.160 119.326 1.834 RESID 73 (A): C 180.440 180.440 179.379 1.061 RESID 73 (A): CA 55.180 55.180 54.208 0.972 RESID 73 (A): CB 17.865 17.865 18.407 -0.542 RESID 73 (A): H 8.050 8.050 7.964 0.086 RESID 74 (G): N 106.017 106.017 108.581 -2.564 RESID 74 (G): CA 47.010 47.010 46.835 0.175 RESID 74 (G): H 8.132 8.132 7.784 0.348 RESID 75 (I): N 122.030 122.030 120.449 1.581 RESID 75 (I): C 178.530 178.530 177.143 1.387 RESID 75 (I): CA 64.730 64.730 62.152 2.578 RESID 75 (I): CB 37.767 37.767 37.345 0.422 RESID 75 (I): H 7.930 7.930 7.936 -0.006 RESID 76 (M): N 117.920 117.920 118.157 -0.237 RESID 76 (M): CA 57.810 57.810 56.724 1.086 RESID 76 (M): H 8.140 8.140 7.575 0.565 RESID 77 (G): N 109.118 109.118 107.953 1.165 RESID 77 (G): CA 45.771 45.771 44.887 0.884 RESID 77 (G): H 7.920 7.920 8.278 -0.358 RESID 78 (M): N 119.220 119.220 121.204 -1.984 RESID 78 (M): CA 55.810 55.810 54.761 1.049 RESID 78 (M): H 7.950 7.950 8.284 -0.334 RESID 79 (R): N 120.090 120.090 123.486 -3.396 RESID 79 (R): CA 52.000 52.000 55.511 -3.511 RESID 79 (R): H 8.000 8.000 8.377 -0.377 RESID 81 (Y): C 176.310 176.310 175.455 0.855 RESID 82 (H): N 118.270 118.270 124.098 -5.828 RESID 82 (H): C 174.940 174.940 176.453 -1.513 RESID 82 (H): CA 55.850 55.850 57.898 -2.048 RESID 82 (H): H 8.130 8.130 8.841 -0.711 RESID 83 (S): N 115.818 115.818 113.297 2.521 RESID 83 (S): C 175.470 175.470 174.028 1.442 RESID 83 (S): CA 59.430 59.430 58.692 0.738 RESID 83 (S): CB 63.870 63.870 62.592 1.278 RESID 83 (S): H 8.007 8.007 8.735 -0.728 RESID 84 (G): N 110.518 110.518 106.751 3.767 RESID 84 (G): C 174.740 174.740 174.419 0.321 RESID 84 (G): CA 45.930 45.930 45.400 0.530 RESID 84 (G): H 8.099 8.099 8.653 -0.554 RESID 85 (K): N 120.088 120.088 120.792 -0.704 RESID 85 (K): CA 56.443 56.443 56.081 0.362 RESID 85 (K): CB 32.359 32.359 33.790 -1.431 RESID 85 (K): H 7.810 7.810 8.051 -0.241 RESID 86 (F): N 118.766 118.766 119.399 -0.633 RESID 86 (F): CA 57.810 57.810 58.923 -1.113 RESID 86 (F): CB 39.281 39.281 37.450 1.831 RESID 86 (F): H 7.911 7.911 8.412 -0.501 RESID 87 (M): N 120.600 120.600 121.174 -0.574 RESID 87 (M): CA 53.150 53.150 56.089 -2.938 RESID 87 (M): H 7.670 7.670 8.347 -0.677 RESID 88 (P): C 176.820 176.820 175.867 0.953 RESID 89 (A): N 124.300 124.300 121.580 2.720 RESID 89 (A): C 179.480 179.480 177.974 1.506 RESID 89 (A): CA 53.390 53.390 51.273 2.117 RESID 89 (A): CB 18.802 18.802 20.087 -1.285 RESID 89 (A): H 8.302 8.302 7.771 0.531 RESID 90 (G): N 107.011 107.011 112.404 -5.393 RESID 90 (G): C 174.920 174.920 174.123 0.797 RESID 90 (G): CA 45.880 45.880 44.952 0.928 RESID 90 (G): H 8.341 8.341 8.929 -0.588 RESID 91 (L): N 120.873 120.873 123.069 -2.196 RESID 91 (L): C 177.250 177.250 178.383 -1.133 RESID 91 (L): CA 56.100 56.100 57.554 -1.454 RESID 91 (L): CB 42.094 42.094 42.134 -0.040 RESID 91 (L): H 7.732 7.732 7.837 -0.105 RESID 92 (I): N 118.245 118.245 118.654 -0.409 RESID 92 (I): C 177.130 177.130 177.145 -0.015 RESID 92 (I): CA 60.914 60.914 62.808 -1.894 RESID 92 (I): CB 38.128 38.128 37.102 1.026 RESID 92 (I): H 7.668 7.668 8.487 -0.819 RESID 93 (A): N 127.523 127.523 122.115 5.408 RESID 93 (A): C 179.370 179.370 179.603 -0.233 RESID 93 (A): CA 52.838 52.838 55.280 -2.442 RESID 93 (A): CB 19.019 19.019 18.249 0.770 RESID 93 (A): H 8.110 8.110 8.499 -0.389 RESID 94 (G): N 109.013 109.013 107.467 1.546 RESID 94 (G): C 175.290 175.290 175.951 -0.661 RESID 94 (G): CA 45.420 45.420 47.050 -1.630 RESID 94 (G): H 8.180 8.180 7.920 0.260 RESID 95 (A): N 123.130 123.130 123.745 -0.615 RESID 95 (A): C 180.040 180.040 179.632 0.408 RESID 95 (A): H 8.230 8.230 8.167 0.063 RESID 96 (S): N 114.606 114.606 114.438 0.168 RESID 96 (S): C 176.140 176.140 176.855 -0.715 RESID 96 (S): H 7.915 7.915 7.722 0.193 RESID 97 (L): N 122.651 122.651 123.179 -0.528 RESID 97 (L): C 179.140 179.140 178.040 1.100 RESID 97 (L): H 8.066 8.066 8.059 0.007 RESID 99 (M): N 118.381 118.381 118.904 -0.523 RESID 99 (M): C 178.830 178.830 178.494 0.336 RESID 99 (M): CA 58.730 58.730 59.523 -0.793 RESID 99 (M): H 7.682 7.682 8.240 -0.558 RESID 100 (V): N 118.713 118.713 119.373 -0.660 RESID 100 (V): C 177.930 177.930 177.383 0.547 RESID 100 (V): CA 66.230 66.230 66.615 -0.385 RESID 100 (V): H 7.821 7.821 8.151 -0.330 RESID 101 (A): N 122.160 122.160 122.066 0.094 RESID 101 (A): C 180.470 180.470 179.327 1.143 RESID 101 (A): CA 55.340 55.340 55.449 -0.109 RESID 101 (A): H 8.110 8.110 7.934 0.176 RESID 102 (K): N 120.260 120.260 118.127 2.133 RESID 102 (K): C 177.490 177.490 178.601 -1.111 RESID 102 (K): CA 57.490 57.490 58.859 -1.369 RESID 102 (K): H 7.870 7.870 7.963 -0.093 RESID 103 (V): N 120.410 120.410 116.962 3.448 RESID 103 (V): C 176.240 176.240 177.345 -1.105 RESID 103 (V): CA 65.720 65.720 64.238 1.482 RESID 103 (V): H 7.990 7.990 7.808 0.182 RESID 104 (G): N 108.926 108.926 107.642 1.284 RESID 104 (G): C 175.150 175.150 174.038 1.112 RESID 104 (G): CA 47.650 47.650 45.773 1.877 RESID 104 (G): H 8.477 8.477 7.525 0.952 RESID 105 (V): N 119.350 119.350 119.287 0.063 RESID 105 (V): C 178.390 178.390 174.522 3.868 RESID 105 (V): CA 66.140 66.140 60.881 5.259 RESID 105 (V): H 8.310 8.310 7.943 0.367 RESID 106 (S): N 115.964 115.964 115.780 0.184 RESID 106 (S): C 177.250 177.250 174.087 3.163 RESID 106 (S): CA 61.130 61.130 59.181 1.949 RESID 106 (S): H 7.815 7.815 8.295 -0.480 RESID 107 (M): N 120.190 120.190 123.467 -3.277 RESID 107 (M): C 177.190 177.190 175.134 2.056 RESID 107 (M): CA 57.450 57.450 57.527 -0.077 RESID 107 (M): H 7.820 7.820 8.463 -0.643 RESID 108 (F): N 117.325 117.325 120.367 -3.042 RESID 108 (F): C 175.740 175.740 173.562 2.178 RESID 108 (F): CA 58.870 58.870 55.671 3.199 RESID 108 (F): H 7.735 7.735 8.011 -0.276 RESID 109 (N): N 118.878 118.878 121.997 -3.119 RESID 109 (N): C 174.830 174.830 175.004 -0.174 RESID 109 (N): CA 53.060 53.060 52.159 0.901 RESID 109 (N): CB 39.065 39.065 39.538 -0.473 RESID 109 (N): H 7.907 7.907 8.258 -0.351 RESID 110 (R): N 122.870 122.870 122.272 0.598 RESID 110 (R): CA 54.150 54.150 54.802 -0.652 RESID 110 (R): H 7.894 7.894 8.569 -0.675 RESID 111 (P): C 176.590 176.590 177.431 -0.841 N HA C CA CB H RESID 3 (D): -1.303 -0.412 -0.603 -0.301 0.001 -0.474 RESID 4 (T): -1.712 0.407 0.366 -1.136 -0.025 -0.039 RESID 5 (S): 5.524 -0.361 2.111 1.487 -1.158 0.428 RESID 6 (S): 2.939 -0.209 -0.952 -0.269 -0.203 -0.824 RESID 7 (V): -2.406 ----- 0.343 -1.577 0.009 -0.295 RESID 8 (V): 4.875 ----- ----- 0.507 ----- 0.202 RESID 9 (P): ----- ----- 0.738 1.261 ----- ----- RESID 10 (L): -0.799 ----- 0.189 -1.468 0.147 -0.507 RESID 11 (H): 0.244 0.247 -3.290 -2.688 -1.570 0.140 RESID 12 (W): ----- ----- -1.368 ----- ----- ----- RESID 13 (F): 1.176 0.180 -0.435 -2.109 -0.418 -1.195 RESID 14 (G): 0.781 ----- 0.394 -0.268 ----- -0.442 RESID 15 (F): -1.203 0.094 0.140 -0.483 -0.301 -0.444 RESID 16 (G): 0.397 ----- -0.697 0.424 ----- -0.430 RESID 17 (Y): -1.821 ----- 0.128 -0.147 -0.297 0.054 RESID 18 (A): 0.204 -0.068 -0.421 -0.116 -0.242 -0.341 RESID 19 (A): 0.042 ----- ----- 0.529 -0.228 0.111 RESID 20 (L): -0.659 ----- ----- -5.838 ----- 0.442 RESID 21 (V): -0.681 ----- 1.118 -0.094 0.024 0.040 RESID 22 (A): 0.699 0.255 0.296 -0.959 0.416 -0.189 RESID 23 (S): -0.716 0.044 -1.144 -1.474 0.611 -0.559 RESID 24 (G): 1.876 ----- 0.833 -0.157 ----- -0.424 RESID 25 (G): -0.480 ----- -0.118 0.002 ----- 0.576 RESID 26 (I): -2.421 ----- -0.348 -0.700 -0.435 0.093 RESID 27 (I): 1.402 ----- 0.817 -0.232 -0.838 -0.576 RESID 28 (G): 0.046 ----- -0.100 0.083 ----- 0.568 RESID 29 (Y): -2.357 ----- -0.939 -0.246 -0.095 -0.247 RESID 30 (V): 2.400 ----- 0.677 -0.430 -0.361 -0.629 RESID 31 (K): 2.853 ----- 1.894 -0.577 0.957 0.681 RESID 32 (A): 0.807 -0.103 1.669 0.946 -0.419 -0.065 RESID 33 (G): -1.124 ----- 0.447 0.600 ----- -0.435 RESID 34 (S): 0.628 -0.501 0.359 1.461 -1.598 -0.073 RESID 35 (V): 3.403 ----- ----- 1.901 -2.445 0.065 RESID 37 (S): -1.160 ----- ----- -0.211 -0.174 0.139 RESID 38 (L): 2.895 ----- -1.543 -0.221 -0.199 0.284 RESID 39 (A): 0.952 ----- ----- -0.401 ----- 0.452 RESID 40 (A): -0.389 ----- 0.136 0.283 -0.205 0.067 RESID 41 (G): -2.937 ----- -1.498 0.119 ----- 0.018 RESID 42 (L): -0.826 ----- ----- -0.245 0.378 -0.070 RESID 43 (L): -0.648 ----- 0.054 -0.980 0.487 -0.186 RESID 44 (F): -0.815 0.118 0.562 -1.170 -0.374 -0.144 RESID 45 (G): -0.247 ----- 0.598 -0.629 ----- -0.022 RESID 46 (S): -0.728 ----- -0.767 -0.400 0.318 -0.060 RESID 47 (L): -1.229 ----- 0.731 -0.612 -0.459 -0.266 RESID 48 (A): 0.859 ----- 0.218 -0.577 0.111 -0.075 RESID 49 (G): -1.354 ----- -0.830 -0.831 ----- -0.117 RESID 50 (L): -0.369 ----- -0.588 -1.294 -0.046 -0.722 RESID 51 (G): 0.460 ----- -1.669 -0.741 ----- 0.349 RESID 52 (A): -3.391 0.075 0.687 -0.704 -0.245 -0.681 RESID 53 (Y): 2.656 ----- 1.131 -0.424 -0.430 0.132 RESID 54 (Q): 4.127 ----- ----- 0.215 -4.377 -0.220 RESID 55 (L): 6.308 -0.393 2.814 -0.050 -2.465 0.555 RESID 56 (S): -4.583 ----- 1.481 0.235 -0.104 -0.662 RESID 57 (Q): -2.072 -0.269 1.373 0.502 -0.241 -0.613 RESID 58 (D): -3.779 ----- ----- -2.439 ----- -0.766 RESID 59 (P): ----- ----- -0.751 ----- ----- ----- RESID 60 (R): -2.492 ----- -0.222 -1.308 -0.216 -0.230 RESID 61 (N): -0.395 ----- ----- -1.044 0.016 -0.443 RESID 62 (V): -0.196 ----- ----- -0.822 -0.353 0.165 RESID 63 (W): -1.123 0.142 -0.696 -2.089 0.256 -0.703 RESID 64 (V): -0.458 ----- 0.984 -0.142 -0.053 -0.099 RESID 65 (F): 3.130 0.027 0.357 -0.967 -0.327 -0.222 RESID 66 (L): -0.601 ----- 0.295 -0.565 -0.582 0.123 RESID 67 (A): 0.531 0.572 0.993 -0.453 ----- 0.356 RESID 68 (T): -4.806 ----- -0.990 -2.863 1.113 0.006 RESID 69 (S): 1.673 ----- -1.155 -0.941 ----- -0.166 RESID 70 (G): 0.523 ----- 0.247 -0.697 ----- 0.202 RESID 71 (T): 0.762 ----- -0.540 1.070 -0.254 0.060 RESID 72 (L): -0.135 ----- 0.398 -0.527 ----- -0.359 RESID 73 (A): 1.834 ----- 1.061 0.972 -0.542 0.086 RESID 74 (G): -2.564 ----- ----- 0.175 ----- 0.348 RESID 75 (I): 1.581 ----- 1.387 2.578 0.422 -0.006 RESID 76 (M): -0.237 ----- ----- 1.086 ----- 0.565 RESID 77 (G): 1.165 ----- ----- 0.884 ----- -0.358 RESID 78 (M): -1.984 ----- ----- 1.049 ----- -0.334 RESID 79 (R): -3.396 ----- ----- -3.511 ----- -0.377 RESID 81 (Y): ----- ----- 0.855 ----- ----- ----- RESID 82 (H): -5.828 ----- -1.513 -2.048 ----- -0.711 RESID 83 (S): 2.521 ----- 1.442 0.738 1.278 -0.728 RESID 84 (G): 3.767 ----- 0.321 0.530 ----- -0.554 RESID 85 (K): -0.704 ----- ----- 0.362 -1.431 -0.241 RESID 86 (F): -0.633 ----- ----- -1.113 1.831 -0.501 RESID 87 (M): -0.574 ----- ----- -2.938 ----- -0.677 RESID 88 (P): ----- ----- 0.953 ----- ----- ----- RESID 89 (A): 2.720 ----- 1.506 2.117 -1.285 0.531 RESID 90 (G): -5.393 ----- 0.797 0.928 ----- -0.588 RESID 91 (L): -2.196 ----- -1.133 -1.454 -0.040 -0.105 RESID 92 (I): -0.409 ----- -0.015 -1.894 1.026 -0.819 RESID 93 (A): 5.408 ----- -0.233 -2.442 0.770 -0.389 RESID 94 (G): 1.546 ----- -0.661 -1.630 ----- 0.260 RESID 95 (A): -0.615 ----- 0.408 ----- ----- 0.063 RESID 96 (S): 0.168 ----- -0.715 ----- ----- 0.193 RESID 97 (L): -0.528 ----- 1.100 ----- ----- 0.007 RESID 99 (M): -0.523 ----- 0.336 -0.793 ----- -0.558 RESID 100 (V): -0.660 ----- 0.547 -0.385 ----- -0.330 RESID 101 (A): 0.094 ----- 1.143 -0.109 ----- 0.176 RESID 102 (K): 2.133 ----- -1.111 -1.369 ----- -0.093 RESID 103 (V): 3.448 ----- -1.105 1.482 ----- 0.182 RESID 104 (G): 1.284 ----- 1.112 1.877 ----- 0.952 RESID 105 (V): 0.063 ----- 3.868 5.259 ----- 0.367 RESID 106 (S): 0.184 ----- 3.163 1.949 ----- -0.480 RESID 107 (M): -3.277 ----- 2.056 -0.077 ----- -0.643 RESID 108 (F): -3.042 ----- 2.178 3.199 ----- -0.276 RESID 109 (N): -3.119 ----- -0.174 0.901 -0.473 -0.351 RESID 110 (R): 0.598 ----- ----- -0.652 ----- -0.675 RESID 111 (P): ----- ----- -0.841 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 100 Average Difference: 0.044 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 35 Average Difference: -0.064 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 87 Average Difference: -0.265 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 98 Average Difference: 0.289 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 58 Average Difference: 0.264 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 100 Average Difference: 0.148 +/- 0.404 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 173.850 2.320 RESID 3 (D): N 120.369 120.369 121.290 -0.921 RESID 3 (D): HA 4.150 4.150 4.753 -0.603 RESID 3 (D): C 176.980 176.980 175.706 1.274 RESID 3 (D): CA 54.837 54.837 53.252 1.585 RESID 3 (D): CB 40.796 40.796 42.447 -1.651 RESID 3 (D): H 8.275 8.275 8.116 0.159 RESID 4 (T): N 114.220 114.220 114.094 0.126 RESID 4 (T): HA 4.636 4.636 4.056 0.580 RESID 4 (T): C 175.530 175.530 173.882 1.648 RESID 4 (T): CA 62.790 62.790 62.948 -0.158 RESID 4 (T): CB 69.134 69.134 69.104 0.030 RESID 4 (T): H 7.990 7.990 7.997 -0.007 RESID 5 (S): N 117.664 117.664 115.743 1.921 RESID 5 (S): HA 4.296 4.296 4.189 0.107 RESID 5 (S): C 175.200 175.200 175.746 -0.546 RESID 5 (S): CA 59.443 59.443 58.772 0.671 RESID 5 (S): CB 63.438 63.438 63.505 -0.067 RESID 5 (S): H 8.255 8.255 8.289 -0.034 RESID 6 (S): N 117.093 117.093 121.040 -3.947 RESID 6 (S): HA 4.317 4.317 4.165 0.152 RESID 6 (S): C 174.770 174.770 174.586 0.184 RESID 6 (S): CA 58.737 58.737 60.946 -2.209 RESID 6 (S): CB 63.656 63.656 63.432 0.224 RESID 6 (S): H 8.050 8.050 8.701 -0.651 RESID 7 (V): N 119.995 119.995 112.448 7.547 RESID 7 (V): C 176.150 176.150 175.060 1.090 RESID 7 (V): CA 62.743 62.743 62.486 0.257 RESID 7 (V): CB 32.215 32.215 32.988 -0.773 RESID 7 (V): H 7.775 7.775 7.537 0.238 RESID 8 (V): N 121.090 121.090 116.222 4.868 RESID 8 (V): CA 60.910 60.910 59.159 1.751 RESID 8 (V): H 7.730 7.730 7.731 -0.001 RESID 9 (P): C 178.410 178.410 177.664 0.746 RESID 9 (P): CA 63.510 63.510 62.068 1.442 RESID 10 (L): N 121.410 121.410 121.598 -0.188 RESID 10 (L): C 178.910 178.910 178.538 0.372 RESID 10 (L): CA 56.850 56.850 59.273 -2.423 RESID 10 (L): CB 41.445 41.445 41.778 -0.333 RESID 10 (L): H 7.930 7.930 8.402 -0.472 RESID 11 (H): N 116.900 116.900 117.002 -0.102 RESID 11 (H): HA 4.631 4.631 4.355 0.276 RESID 11 (H): C 174.990 174.990 178.080 -3.090 RESID 11 (H): CA 57.000 57.000 60.006 -3.006 RESID 11 (H): CB 27.960 27.960 29.453 -1.494 RESID 11 (H): H 8.384 8.384 8.493 -0.109 RESID 12 (W): C 177.660 177.660 179.038 -1.378 RESID 13 (F): N 119.238 119.238 118.660 0.578 RESID 13 (F): HA 4.288 4.288 4.079 0.209 RESID 13 (F): C 177.410 177.410 177.903 -0.493 RESID 13 (F): CA 60.698 60.698 62.695 -1.997 RESID 13 (F): CB 38.344 38.344 38.713 -0.369 RESID 13 (F): H 7.883 7.883 9.164 -1.281 RESID 14 (G): N 107.209 107.209 105.528 1.681 RESID 14 (G): C 176.220 176.220 175.562 0.658 RESID 14 (G): CA 47.080 47.080 47.427 -0.347 RESID 14 (G): H 7.911 7.911 8.499 -0.588 RESID 15 (F): N 121.880 121.880 123.180 -1.300 RESID 15 (F): HA 4.413 4.413 4.223 0.190 RESID 15 (F): C 177.840 177.840 177.293 0.547 RESID 15 (F): CA 60.090 60.090 60.077 0.013 RESID 15 (F): CB 38.849 38.849 38.899 -0.050 RESID 15 (F): H 7.900 7.900 7.681 0.219 RESID 16 (G): N 107.640 107.640 107.370 0.270 RESID 16 (G): C 174.910 174.910 175.512 -0.602 RESID 16 (G): CA 47.330 47.330 47.038 0.291 RESID 16 (G): H 8.320 8.320 8.622 -0.302 RESID 17 (Y): N 121.804 121.804 123.371 -1.567 RESID 17 (Y): C 177.120 177.120 177.079 0.041 RESID 17 (Y): CA 61.670 61.670 61.583 0.087 RESID 17 (Y): CB 38.401 38.401 38.458 -0.057 RESID 17 (Y): H 8.365 8.365 8.165 0.200 RESID 18 (A): N 120.785 120.785 120.458 0.327 RESID 18 (A): HA 3.883 3.883 3.900 -0.017 RESID 18 (A): C 178.790 178.790 179.129 -0.339 RESID 18 (A): CA 55.040 55.040 55.046 -0.006 RESID 18 (A): CB 17.721 17.721 17.868 -0.147 RESID 18 (A): H 7.949 7.949 8.206 -0.257 RESID 19 (A): N 120.210 120.210 120.307 -0.097 RESID 19 (A): CA 54.850 54.850 54.226 0.624 RESID 19 (A): CB 17.721 17.721 17.934 -0.213 RESID 19 (A): H 7.870 7.870 7.920 -0.050 RESID 20 (L): N 120.090 120.090 120.483 -0.393 RESID 20 (L): CA 52.000 52.000 58.029 -6.029 RESID 20 (L): H 8.000 8.000 7.567 0.433 RESID 21 (V): N 118.299 118.299 119.540 -1.241 RESID 21 (V): C 178.920 178.920 178.086 0.834 RESID 21 (V): CA 65.620 65.620 66.418 -0.798 RESID 21 (V): CB 31.277 31.277 30.795 0.482 RESID 21 (V): H 7.947 7.947 7.916 0.031 RESID 22 (A): N 122.600 122.600 120.697 1.903 RESID 22 (A): HA 4.173 4.173 3.926 0.247 RESID 22 (A): C 179.540 179.540 179.560 -0.020 RESID 22 (A): CA 54.208 54.208 55.158 -0.950 RESID 22 (A): CB 18.442 18.442 17.907 0.534 RESID 22 (A): H 7.819 7.819 8.037 -0.218 RESID 23 (S): N 113.502 113.502 115.048 -1.546 RESID 23 (S): HA 4.015 4.015 3.998 0.017 RESID 23 (S): C 175.890 175.890 176.902 -1.012 RESID 23 (S): CA 60.490 60.490 61.749 -1.259 RESID 23 (S): CB 63.510 63.510 62.962 0.548 RESID 23 (S): H 7.826 7.826 8.201 -0.375 RESID 24 (G): N 109.939 109.939 108.423 1.516 RESID 24 (G): C 176.180 176.180 175.251 0.929 RESID 24 (G): CA 46.650 46.650 46.740 -0.090 RESID 24 (G): H 7.985 7.985 8.495 -0.510 RESID 25 (G): N 109.396 109.396 110.005 -0.609 RESID 25 (G): C 175.330 175.330 175.969 -0.639 RESID 25 (G): CA 46.170 46.170 46.441 -0.271 RESID 25 (G): H 8.235 8.235 7.703 0.532 RESID 26 (I): N 120.211 120.211 123.248 -3.037 RESID 26 (I): C 177.400 177.400 178.336 -0.936 RESID 26 (I): CA 63.830 63.830 65.383 -1.553 RESID 26 (I): CB 37.839 37.839 38.121 -0.282 RESID 26 (I): H 7.998 7.998 7.998 -0.000 RESID 27 (I): N 120.051 120.051 118.847 1.204 RESID 27 (I): C 177.900 177.900 177.528 0.372 RESID 27 (I): CA 63.850 63.850 64.686 -0.836 RESID 27 (I): CB 36.830 36.830 37.041 -0.211 RESID 27 (I): H 7.998 7.998 8.708 -0.710 RESID 28 (G): N 107.531 107.531 108.100 -0.569 RESID 28 (G): C 176.120 176.120 176.465 -0.345 RESID 28 (G): CA 46.800 46.800 46.671 0.129 RESID 28 (G): H 7.983 7.983 7.242 0.741 RESID 29 (Y): N 120.900 120.900 122.268 -1.368 RESID 29 (Y): C 176.530 176.530 177.573 -1.043 RESID 29 (Y): CA 60.730 60.730 61.262 -0.532 RESID 29 (Y): CB 38.488 38.488 38.607 -0.119 RESID 29 (Y): H 7.726 7.726 8.139 -0.413 RESID 30 (V): N 117.958 117.958 114.742 3.216 RESID 30 (V): C 177.600 177.600 176.653 0.947 RESID 30 (V): CA 64.375 64.375 63.862 0.513 RESID 30 (V): CB 31.421 31.421 31.934 -0.513 RESID 30 (V): H 7.849 7.849 8.141 -0.292 RESID 31 (K): N 120.116 120.116 117.062 3.054 RESID 31 (K): C 177.090 177.090 176.371 0.719 RESID 31 (K): CA 57.770 57.770 59.218 -1.448 RESID 31 (K): CB 32.215 32.215 30.489 1.726 RESID 31 (K): H 8.072 8.072 8.056 0.016 RESID 32 (A): N 122.082 122.082 121.287 0.795 RESID 32 (A): HA 4.241 4.241 4.297 -0.056 RESID 32 (A): C 178.780 178.780 177.971 0.809 RESID 32 (A): CA 53.260 53.260 54.351 -1.091 RESID 32 (A): CB 18.730 18.730 19.896 -1.166 RESID 32 (A): H 7.786 7.786 8.360 -0.574 RESID 33 (G): N 106.746 106.746 101.782 4.964 RESID 33 (G): C 174.790 174.790 173.726 1.064 RESID 33 (G): CA 45.820 45.820 44.722 1.097 RESID 33 (G): H 7.964 7.964 8.229 -0.265 RESID 34 (S): N 115.541 115.541 112.695 2.846 RESID 34 (S): HA 4.491 4.491 4.262 0.229 RESID 34 (S): C 174.920 174.920 174.448 0.472 RESID 34 (S): CA 58.730 58.730 58.211 0.520 RESID 34 (S): CB 63.798 63.798 63.682 0.116 RESID 34 (S): H 8.049 8.049 7.738 0.311 RESID 35 (V): N 121.887 121.887 124.250 -2.363 RESID 35 (V): CA 65.330 65.330 66.307 -0.977 RESID 35 (V): CB 29.330 29.330 31.028 -1.698 RESID 35 (V): H 8.332 8.332 8.657 -0.325 RESID 37 (S): N 113.762 113.762 113.964 -0.202 RESID 37 (S): CA 61.130 61.130 61.578 -0.448 RESID 37 (S): CB 62.789 62.789 62.770 0.019 RESID 37 (S): H 7.924 7.924 7.878 0.046 RESID 38 (L): N 124.450 124.450 121.587 2.863 RESID 38 (L): C 176.440 176.440 177.938 -1.498 RESID 38 (L): CA 57.360 57.360 57.637 -0.277 RESID 38 (L): CB 41.805 41.805 41.703 0.102 RESID 38 (L): H 8.108 8.108 7.497 0.611 RESID 39 (A): N 121.290 121.290 121.128 0.162 RESID 39 (A): CA 54.610 54.610 55.146 -0.536 RESID 39 (A): H 8.250 8.250 7.690 0.560 RESID 40 (A): N 120.070 120.070 119.618 0.452 RESID 40 (A): C 179.910 179.910 179.584 0.326 RESID 40 (A): CA 55.110 55.110 55.046 0.064 RESID 40 (A): CB 18.081 18.081 18.210 -0.129 RESID 40 (A): H 8.145 8.145 8.433 -0.288 RESID 41 (G): N 104.977 104.977 107.741 -2.764 RESID 41 (G): C 174.870 174.870 176.476 -1.606 RESID 41 (G): CA 46.925 46.925 46.767 0.158 RESID 41 (G): H 8.103 8.103 7.462 0.641 RESID 42 (L): N 122.431 122.431 123.256 -0.825 RESID 42 (L): CA 57.330 57.330 57.708 -0.378 RESID 42 (L): CB 41.805 41.805 42.049 -0.244 RESID 42 (L): H 7.796 7.796 8.060 -0.264 RESID 43 (L): N 119.483 119.483 119.865 -0.382 RESID 43 (L): C 179.910 179.910 179.194 0.716 RESID 43 (L): CA 57.770 57.770 58.984 -1.214 RESID 43 (L): CB 41.372 41.372 42.029 -0.657 RESID 43 (L): H 7.862 7.862 8.000 -0.138 RESID 44 (F): N 117.117 117.117 118.276 -1.159 RESID 44 (F): HA 4.371 4.371 4.290 0.081 RESID 44 (F): C 178.530 178.530 177.764 0.766 RESID 44 (F): CA 60.150 60.150 61.144 -0.994 RESID 44 (F): CB 38.128 38.128 38.552 -0.424 RESID 44 (F): H 8.343 8.343 8.365 -0.022 RESID 45 (G): N 107.605 107.605 107.297 0.308 RESID 45 (G): C 176.400 176.400 176.085 0.315 RESID 45 (G): CA 46.750 46.750 47.623 -0.874 RESID 45 (G): H 8.150 8.150 7.418 0.732 RESID 46 (S): N 117.713 117.713 118.425 -0.712 RESID 46 (S): C 176.130 176.130 176.808 -0.678 RESID 46 (S): CA 61.240 61.240 61.671 -0.431 RESID 46 (S): CB 63.294 63.294 62.633 0.661 RESID 46 (S): H 7.942 7.942 7.981 -0.039 RESID 47 (L): N 121.618 121.618 123.048 -1.430 RESID 47 (L): C 178.510 178.510 177.776 0.734 RESID 47 (L): CA 56.760 56.760 57.038 -0.278 RESID 47 (L): CB 41.156 41.156 40.909 0.247 RESID 47 (L): H 7.910 7.910 8.134 -0.224 RESID 48 (A): N 121.557 121.557 121.295 0.262 RESID 48 (A): C 180.040 180.040 179.421 0.619 RESID 48 (A): CA 54.550 54.550 54.770 -0.220 RESID 48 (A): CB 18.081 18.081 18.516 -0.435 RESID 48 (A): H 7.878 7.878 8.013 -0.135 RESID 49 (G): N 106.435 106.435 108.063 -1.628 RESID 49 (G): C 175.740 175.740 176.771 -1.031 RESID 49 (G): CA 46.280 46.280 47.469 -1.189 RESID 49 (G): H 8.085 8.085 8.299 -0.214 RESID 50 (L): N 121.230 121.230 121.610 -0.380 RESID 50 (L): C 178.390 178.390 179.850 -1.460 RESID 50 (L): CA 56.430 56.430 57.642 -1.212 RESID 50 (L): CB 41.661 41.661 41.345 0.316 RESID 50 (L): H 7.770 7.770 8.464 -0.694 RESID 51 (G): N 106.525 106.525 107.266 -0.741 RESID 51 (G): C 174.820 174.820 175.629 -0.809 RESID 51 (G): CA 46.290 46.290 47.361 -1.071 RESID 51 (G): H 8.090 8.090 7.827 0.263 RESID 52 (A): N 122.773 122.773 122.922 -0.149 RESID 52 (A): HA 4.102 4.102 4.152 -0.050 RESID 52 (A): C 178.320 178.320 176.554 1.766 RESID 52 (A): CA 53.420 53.420 52.758 0.662 RESID 52 (A): CB 18.442 18.442 19.653 -1.211 RESID 52 (A): H 7.819 7.819 8.379 -0.560 RESID 53 (Y): N 118.481 118.481 117.755 0.726 RESID 53 (Y): C 176.390 176.390 174.510 1.880 RESID 53 (Y): CA 59.000 59.000 55.827 3.173 RESID 53 (Y): CB 38.344 38.344 37.911 0.433 RESID 53 (Y): H 7.794 7.794 7.801 -0.007 RESID 54 (Q): N 120.770 120.770 118.875 1.895 RESID 54 (Q): CA 56.560 56.560 56.984 -0.424 RESID 54 (Q): CB 28.648 28.648 31.447 -2.799 RESID 54 (Q): H 8.033 8.033 7.744 0.289 RESID 55 (L): N 121.847 121.847 118.476 3.371 RESID 55 (L): HA 4.170 4.170 4.494 -0.324 RESID 55 (L): C 177.790 177.790 175.228 2.562 RESID 55 (L): CA 56.010 56.010 55.450 0.560 RESID 55 (L): CB 41.805 41.805 43.656 -1.851 RESID 55 (L): H 8.018 8.018 7.844 0.174 RESID 56 (S): N 113.937 113.937 118.077 -4.140 RESID 56 (S): C 174.710 174.710 173.352 1.358 RESID 56 (S): CA 59.050 59.050 59.218 -0.168 RESID 56 (S): CB 63.554 63.554 63.852 -0.298 RESID 56 (S): H 7.892 7.892 8.879 -0.987 RESID 57 (Q): N 120.154 120.154 123.451 -3.297 RESID 57 (Q): HA 4.243 4.243 4.500 -0.257 RESID 57 (Q): C 175.760 175.760 174.289 1.471 RESID 57 (Q): CA 55.650 55.650 55.136 0.514 RESID 57 (Q): CB 29.548 29.548 29.712 -0.164 RESID 57 (Q): H 7.625 7.625 7.857 -0.232 RESID 58 (D): N 120.090 120.090 125.414 -5.324 RESID 58 (D): CA 52.000 52.000 54.806 -2.806 RESID 58 (D): H 8.000 8.000 8.804 -0.804 RESID 59 (P): C 177.890 177.890 178.341 -0.451 RESID 60 (R): N 117.806 117.806 120.261 -2.455 RESID 60 (R): C 178.330 178.330 178.042 0.288 RESID 60 (R): CA 58.895 58.895 60.308 -1.413 RESID 60 (R): CB 29.202 29.202 29.192 0.010 RESID 60 (R): H 8.402 8.402 8.493 -0.091 RESID 61 (N): N 116.920 116.920 117.981 -1.061 RESID 61 (N): CA 55.300 55.300 56.072 -0.772 RESID 61 (N): CB 38.067 38.067 37.058 1.009 RESID 61 (N): H 7.930 7.930 8.508 -0.578 RESID 62 (V): N 120.795 120.795 117.980 2.815 RESID 62 (V): CA 65.927 65.927 64.798 1.129 RESID 62 (V): CB 30.994 30.994 30.722 0.272 RESID 62 (V): H 7.783 7.783 7.478 0.305 RESID 63 (W): N 120.550 120.550 122.218 -1.668 RESID 63 (W): HA 4.417 4.417 4.261 0.156 RESID 63 (W): C 177.850 177.850 178.168 -0.318 RESID 63 (W): CA 60.130 60.130 61.761 -1.631 RESID 63 (W): CB 29.313 29.313 29.474 -0.161 RESID 63 (W): H 7.760 7.760 7.762 -0.002 RESID 64 (V): N 117.896 117.896 118.514 -0.618 RESID 64 (V): C 179.270 179.270 178.398 0.872 RESID 64 (V): CA 66.530 66.530 66.806 -0.276 RESID 64 (V): CB 31.308 31.308 31.306 0.002 RESID 64 (V): H 7.905 7.905 8.660 -0.755 RESID 65 (F): N 122.086 122.086 119.570 2.516 RESID 65 (F): HA 4.225 4.225 4.295 -0.070 RESID 65 (F): C 177.760 177.760 177.690 0.070 RESID 65 (F): CA 61.290 61.290 62.152 -0.862 RESID 65 (F): CB 38.560 38.560 38.998 -0.438 RESID 65 (F): H 7.857 7.857 8.494 -0.637 RESID 66 (L): N 121.304 121.304 120.945 0.359 RESID 66 (L): C 179.060 179.060 178.580 0.480 RESID 66 (L): CA 57.800 57.800 57.669 0.131 RESID 66 (L): CB 41.300 41.300 40.716 0.584 RESID 66 (L): H 8.326 8.326 8.325 0.001 RESID 67 (A): N 120.420 120.420 119.680 0.740 RESID 67 (A): HA 4.396 4.396 3.771 0.625 RESID 67 (A): C 180.180 180.180 179.603 0.577 RESID 67 (A): CA 54.590 54.590 54.805 -0.215 RESID 67 (A): H 8.283 8.283 7.949 0.334 RESID 68 (T): N 111.152 111.152 115.730 -4.578 RESID 68 (T): C 175.830 175.830 176.706 -0.876 RESID 68 (T): CA 64.159 64.159 66.362 -2.203 RESID 68 (T): CB 69.711 69.711 67.988 1.723 RESID 68 (T): H 7.951 7.951 7.894 0.057 RESID 69 (S): N 117.883 117.883 116.646 1.237 RESID 69 (S): C 176.000 176.000 177.191 -1.191 RESID 69 (S): CA 60.730 60.730 60.725 0.005 RESID 69 (S): H 7.839 7.839 8.025 -0.186 RESID 70 (G): N 111.078 111.078 110.422 0.656 RESID 70 (G): C 175.830 175.830 175.725 0.105 RESID 70 (G): CA 46.710 46.710 47.540 -0.830 RESID 70 (G): H 8.269 8.269 8.091 0.178 RESID 71 (T): N 117.727 117.727 118.061 -0.334 RESID 71 (T): C 176.110 176.110 176.585 -0.475 RESID 71 (T): CA 66.178 66.178 66.259 -0.081 RESID 71 (T): CB 68.630 68.630 68.606 0.024 RESID 71 (T): H 7.823 7.823 7.783 0.040 RESID 72 (L): N 121.422 121.422 121.700 -0.278 RESID 72 (L): C 178.620 178.620 178.783 -0.163 RESID 72 (L): CA 57.690 57.690 58.304 -0.615 RESID 72 (L): H 7.846 7.846 8.235 -0.389 RESID 73 (A): N 121.160 121.160 119.225 1.935 RESID 73 (A): C 180.440 180.440 179.806 0.634 RESID 73 (A): CA 55.180 55.180 53.862 1.318 RESID 73 (A): CB 17.865 17.865 18.621 -0.756 RESID 73 (A): H 8.050 8.050 8.252 -0.202 RESID 74 (G): N 106.017 106.017 109.139 -3.122 RESID 74 (G): CA 47.010 47.010 46.782 0.228 RESID 74 (G): H 8.132 8.132 7.694 0.438 RESID 75 (I): N 122.030 122.030 117.447 4.583 RESID 75 (I): C 178.530 178.530 176.612 1.918 RESID 75 (I): CA 64.730 64.730 63.544 1.186 RESID 75 (I): CB 37.767 37.767 37.947 -0.180 RESID 75 (I): H 7.930 7.930 7.864 0.066 RESID 76 (M): N 117.920 117.920 118.890 -0.970 RESID 76 (M): CA 57.810 57.810 54.520 3.290 RESID 76 (M): H 8.140 8.140 7.262 0.878 RESID 77 (G): N 109.118 109.118 106.037 3.081 RESID 77 (G): CA 45.771 45.771 43.967 1.804 RESID 77 (G): H 7.920 7.920 8.160 -0.240 RESID 78 (M): N 119.220 119.220 117.804 1.416 RESID 78 (M): CA 55.810 55.810 55.609 0.201 RESID 78 (M): H 7.950 7.950 8.006 -0.056 RESID 79 (R): N 120.090 120.090 121.243 -1.153 RESID 79 (R): CA 52.000 52.000 56.755 -4.755 RESID 79 (R): H 8.000 8.000 8.757 -0.757 RESID 81 (Y): C 176.310 176.310 174.807 1.503 RESID 82 (H): N 118.270 118.270 122.307 -4.037 RESID 82 (H): C 174.940 174.940 175.707 -0.767 RESID 82 (H): CA 55.850 55.850 56.651 -0.801 RESID 82 (H): H 8.130 8.130 8.562 -0.432 RESID 83 (S): N 115.818 115.818 124.113 -8.295 RESID 83 (S): C 175.470 175.470 173.849 1.621 RESID 83 (S): CA 59.430 59.430 57.937 1.493 RESID 83 (S): CB 63.870 63.870 63.179 0.691 RESID 83 (S): H 8.007 8.007 8.387 -0.380 RESID 84 (G): N 110.518 110.518 109.472 1.046 RESID 84 (G): C 174.740 174.740 173.971 0.769 RESID 84 (G): CA 45.930 45.930 44.880 1.050 RESID 84 (G): H 8.099 8.099 8.061 0.038 RESID 85 (K): N 120.088 120.088 125.167 -5.079 RESID 85 (K): CA 56.443 56.443 56.154 0.289 RESID 85 (K): CB 32.359 32.359 31.359 1.000 RESID 85 (K): H 7.810 7.810 8.741 -0.931 RESID 86 (F): N 118.766 118.766 120.069 -1.303 RESID 86 (F): CA 57.810 57.810 58.036 -0.226 RESID 86 (F): CB 39.281 39.281 40.774 -1.493 RESID 86 (F): H 7.911 7.911 7.923 -0.012 RESID 87 (M): N 120.600 120.600 119.719 0.881 RESID 87 (M): CA 53.150 53.150 56.196 -3.046 RESID 87 (M): H 7.670 7.670 8.677 -1.007 RESID 88 (P): C 176.820 176.820 175.468 1.352 RESID 89 (A): N 124.300 124.300 122.111 2.189 RESID 89 (A): C 179.480 179.480 176.361 3.119 RESID 89 (A): CA 53.390 53.390 52.395 0.994 RESID 89 (A): CB 18.802 18.802 20.136 -1.334 RESID 89 (A): H 8.302 8.302 8.168 0.134 RESID 90 (G): N 107.011 107.011 109.021 -2.010 RESID 90 (G): C 174.920 174.920 173.863 1.057 RESID 90 (G): CA 45.880 45.880 44.838 1.042 RESID 90 (G): H 8.341 8.341 8.078 0.263 RESID 91 (L): N 120.873 120.873 126.883 -6.010 RESID 91 (L): C 177.250 177.250 177.860 -0.610 RESID 91 (L): CA 56.100 56.100 57.869 -1.769 RESID 91 (L): CB 42.094 42.094 42.208 -0.114 RESID 91 (L): H 7.732 7.732 8.696 -0.964 RESID 92 (I): N 118.245 118.245 118.297 -0.052 RESID 92 (I): C 177.130 177.130 177.801 -0.671 RESID 92 (I): CA 60.914 60.914 63.825 -2.911 RESID 92 (I): CB 38.128 38.128 36.669 1.459 RESID 92 (I): H 7.668 7.668 7.894 -0.226 RESID 93 (A): N 127.523 127.523 122.182 5.341 RESID 93 (A): C 179.370 179.370 179.882 -0.512 RESID 93 (A): CA 52.838 52.838 55.285 -2.447 RESID 93 (A): CB 19.019 19.019 18.160 0.859 RESID 93 (A): H 8.110 8.110 8.212 -0.102 RESID 94 (G): N 109.013 109.013 106.683 2.330 RESID 94 (G): C 175.290 175.290 175.861 -0.571 RESID 94 (G): CA 45.420 45.420 46.978 -1.558 RESID 94 (G): H 8.180 8.180 8.104 0.076 RESID 95 (A): N 123.130 123.130 124.297 -1.167 RESID 95 (A): C 180.040 180.040 179.588 0.452 RESID 95 (A): H 8.230 8.230 7.990 0.240 RESID 96 (S): N 114.606 114.606 113.787 0.819 RESID 96 (S): C 176.140 176.140 177.004 -0.864 RESID 96 (S): H 7.915 7.915 8.358 -0.443 RESID 97 (L): N 122.651 122.651 122.301 0.350 RESID 97 (L): C 179.140 179.140 178.502 0.638 RESID 97 (L): H 8.066 8.066 7.300 0.766 RESID 99 (M): N 118.381 118.381 117.946 0.435 RESID 99 (M): C 178.830 178.830 178.325 0.505 RESID 99 (M): CA 58.730 58.730 59.716 -0.986 RESID 99 (M): H 7.682 7.682 8.285 -0.603 RESID 100 (V): N 118.713 118.713 119.355 -0.642 RESID 100 (V): C 177.930 177.930 177.390 0.540 RESID 100 (V): CA 66.230 66.230 66.235 -0.005 RESID 100 (V): H 7.821 7.821 7.825 -0.004 RESID 101 (A): N 122.160 122.160 121.032 1.128 RESID 101 (A): C 180.470 180.470 179.563 0.907 RESID 101 (A): CA 55.340 55.340 55.223 0.117 RESID 101 (A): H 8.110 8.110 7.984 0.126 RESID 102 (K): N 120.260 120.260 119.474 0.786 RESID 102 (K): C 177.490 177.490 178.778 -1.288 RESID 102 (K): CA 57.490 57.490 59.545 -2.055 RESID 102 (K): H 7.870 7.870 7.835 0.035 RESID 103 (V): N 120.410 120.410 116.668 3.742 RESID 103 (V): C 176.240 176.240 178.051 -1.811 RESID 103 (V): CA 65.720 65.720 65.189 0.531 RESID 103 (V): H 7.990 7.990 8.024 -0.034 RESID 104 (G): N 108.926 108.926 108.733 0.193 RESID 104 (G): C 175.150 175.150 174.481 0.669 RESID 104 (G): CA 47.650 47.650 46.601 1.049 RESID 104 (G): H 8.477 8.477 7.695 0.782 RESID 105 (V): N 119.350 119.350 119.820 -0.470 RESID 105 (V): C 178.390 178.390 174.456 3.934 RESID 105 (V): CA 66.140 66.140 62.669 3.471 RESID 105 (V): H 8.310 8.310 8.055 0.255 RESID 106 (S): N 115.964 115.964 118.565 -2.601 RESID 106 (S): C 177.250 177.250 172.585 4.665 RESID 106 (S): CA 61.130 61.130 58.046 3.084 RESID 106 (S): H 7.815 7.815 8.226 -0.411 RESID 107 (M): N 120.190 120.190 121.105 -0.915 RESID 107 (M): C 177.190 177.190 175.069 2.121 RESID 107 (M): CA 57.450 57.450 56.576 0.874 RESID 107 (M): H 7.820 7.820 8.379 -0.559 RESID 108 (F): N 117.325 117.325 120.796 -3.471 RESID 108 (F): C 175.740 175.740 173.597 2.143 RESID 108 (F): CA 58.870 58.870 57.633 1.237 RESID 108 (F): H 7.735 7.735 8.241 -0.506 RESID 109 (N): N 118.878 118.878 119.840 -0.962 RESID 109 (N): C 174.830 174.830 172.800 2.030 RESID 109 (N): CA 53.060 53.060 52.388 0.672 RESID 109 (N): CB 39.065 39.065 39.507 -0.442 RESID 109 (N): H 7.907 7.907 7.108 0.799 RESID 110 (R): N 122.870 122.870 121.640 1.230 RESID 110 (R): CA 54.150 54.150 54.494 -0.344 RESID 110 (R): H 7.894 7.894 8.176 -0.282 RESID 111 (P): C 176.590 176.590 176.652 -0.062 N HA C CA CB H RESID 3 (D): -0.921 -0.603 1.274 1.585 -1.651 0.159 RESID 4 (T): 0.126 0.580 1.648 -0.158 0.030 -0.007 RESID 5 (S): 1.921 0.107 -0.546 0.671 -0.067 -0.034 RESID 6 (S): -3.947 0.152 0.184 -2.209 0.224 -0.651 RESID 7 (V): 7.547 ----- 1.090 0.257 -0.773 0.238 RESID 8 (V): 4.868 ----- ----- 1.751 ----- -0.001 RESID 9 (P): ----- ----- 0.746 1.442 ----- ----- RESID 10 (L): -0.188 ----- 0.372 -2.423 -0.333 -0.472 RESID 11 (H): -0.102 0.276 -3.090 -3.006 -1.494 -0.109 RESID 12 (W): ----- ----- -1.378 ----- ----- ----- RESID 13 (F): 0.578 0.209 -0.493 -1.997 -0.369 -1.281 RESID 14 (G): 1.681 ----- 0.658 -0.347 ----- -0.588 RESID 15 (F): -1.300 0.190 0.547 0.013 -0.050 0.219 RESID 16 (G): 0.270 ----- -0.602 0.291 ----- -0.302 RESID 17 (Y): -1.567 ----- 0.041 0.087 -0.057 0.200 RESID 18 (A): 0.327 -0.017 -0.339 -0.006 -0.147 -0.257 RESID 19 (A): -0.097 ----- ----- 0.624 -0.213 -0.050 RESID 20 (L): -0.393 ----- ----- -6.029 ----- 0.433 RESID 21 (V): -1.241 ----- 0.834 -0.798 0.482 0.031 RESID 22 (A): 1.903 0.247 -0.020 -0.950 0.534 -0.218 RESID 23 (S): -1.546 0.017 -1.012 -1.259 0.548 -0.375 RESID 24 (G): 1.516 ----- 0.929 -0.090 ----- -0.510 RESID 25 (G): -0.609 ----- -0.639 -0.271 ----- 0.532 RESID 26 (I): -3.037 ----- -0.936 -1.553 -0.282 -0.000 RESID 27 (I): 1.204 ----- 0.372 -0.836 -0.211 -0.710 RESID 28 (G): -0.569 ----- -0.345 0.129 ----- 0.741 RESID 29 (Y): -1.368 ----- -1.043 -0.532 -0.119 -0.413 RESID 30 (V): 3.216 ----- 0.947 0.513 -0.513 -0.292 RESID 31 (K): 3.054 ----- 0.719 -1.448 1.726 0.016 RESID 32 (A): 0.795 -0.056 0.809 -1.091 -1.166 -0.574 RESID 33 (G): 4.964 ----- 1.064 1.097 ----- -0.265 RESID 34 (S): 2.846 0.229 0.472 0.520 0.116 0.311 RESID 35 (V): -2.363 ----- ----- -0.977 -1.698 -0.325 RESID 37 (S): -0.202 ----- ----- -0.448 0.019 0.046 RESID 38 (L): 2.863 ----- -1.498 -0.277 0.102 0.611 RESID 39 (A): 0.162 ----- ----- -0.536 ----- 0.560 RESID 40 (A): 0.452 ----- 0.326 0.064 -0.129 -0.288 RESID 41 (G): -2.764 ----- -1.606 0.158 ----- 0.641 RESID 42 (L): -0.825 ----- ----- -0.378 -0.244 -0.264 RESID 43 (L): -0.382 ----- 0.716 -1.214 -0.657 -0.138 RESID 44 (F): -1.159 0.081 0.766 -0.994 -0.424 -0.022 RESID 45 (G): 0.308 ----- 0.315 -0.874 ----- 0.732 RESID 46 (S): -0.712 ----- -0.678 -0.431 0.661 -0.039 RESID 47 (L): -1.430 ----- 0.734 -0.278 0.247 -0.224 RESID 48 (A): 0.262 ----- 0.619 -0.220 -0.435 -0.135 RESID 49 (G): -1.628 ----- -1.031 -1.189 ----- -0.214 RESID 50 (L): -0.380 ----- -1.460 -1.212 0.316 -0.694 RESID 51 (G): -0.741 ----- -0.809 -1.071 ----- 0.263 RESID 52 (A): -0.149 -0.050 1.766 0.662 -1.211 -0.560 RESID 53 (Y): 0.726 ----- 1.880 3.173 0.433 -0.007 RESID 54 (Q): 1.895 ----- ----- -0.424 -2.799 0.289 RESID 55 (L): 3.371 -0.324 2.562 0.560 -1.851 0.174 RESID 56 (S): -4.140 ----- 1.358 -0.168 -0.298 -0.987 RESID 57 (Q): -3.297 -0.257 1.471 0.514 -0.164 -0.232 RESID 58 (D): -5.324 ----- ----- -2.806 ----- -0.804 RESID 59 (P): ----- ----- -0.451 ----- ----- ----- RESID 60 (R): -2.455 ----- 0.288 -1.413 0.010 -0.091 RESID 61 (N): -1.061 ----- ----- -0.772 1.009 -0.578 RESID 62 (V): 2.815 ----- ----- 1.129 0.272 0.305 RESID 63 (W): -1.668 0.156 -0.318 -1.631 -0.161 -0.002 RESID 64 (V): -0.618 ----- 0.872 -0.276 0.002 -0.755 RESID 65 (F): 2.516 -0.070 0.070 -0.862 -0.438 -0.637 RESID 66 (L): 0.359 ----- 0.480 0.131 0.584 0.001 RESID 67 (A): 0.740 0.625 0.577 -0.215 ----- 0.334 RESID 68 (T): -4.578 ----- -0.876 -2.203 1.723 0.057 RESID 69 (S): 1.237 ----- -1.191 0.005 ----- -0.186 RESID 70 (G): 0.656 ----- 0.105 -0.830 ----- 0.178 RESID 71 (T): -0.334 ----- -0.475 -0.081 0.024 0.040 RESID 72 (L): -0.278 ----- -0.163 -0.615 ----- -0.389 RESID 73 (A): 1.935 ----- 0.634 1.318 -0.756 -0.202 RESID 74 (G): -3.122 ----- ----- 0.228 ----- 0.438 RESID 75 (I): 4.583 ----- 1.918 1.186 -0.180 0.066 RESID 76 (M): -0.970 ----- ----- 3.290 ----- 0.878 RESID 77 (G): 3.081 ----- ----- 1.804 ----- -0.240 RESID 78 (M): 1.416 ----- ----- 0.201 ----- -0.056 RESID 79 (R): -1.153 ----- ----- -4.755 ----- -0.757 RESID 81 (Y): ----- ----- 1.503 ----- ----- ----- RESID 82 (H): -4.037 ----- -0.767 -0.801 ----- -0.432 RESID 83 (S): -8.295 ----- 1.621 1.493 0.691 -0.380 RESID 84 (G): 1.046 ----- 0.769 1.050 ----- 0.038 RESID 85 (K): -5.079 ----- ----- 0.289 1.000 -0.931 RESID 86 (F): -1.303 ----- ----- -0.226 -1.493 -0.012 RESID 87 (M): 0.881 ----- ----- -3.046 ----- -1.007 RESID 88 (P): ----- ----- 1.352 ----- ----- ----- RESID 89 (A): 2.189 ----- 3.119 0.994 -1.334 0.134 RESID 90 (G): -2.010 ----- 1.057 1.042 ----- 0.263 RESID 91 (L): -6.010 ----- -0.610 -1.769 -0.114 -0.964 RESID 92 (I): -0.052 ----- -0.671 -2.911 1.459 -0.226 RESID 93 (A): 5.341 ----- -0.512 -2.447 0.859 -0.102 RESID 94 (G): 2.330 ----- -0.571 -1.558 ----- 0.076 RESID 95 (A): -1.167 ----- 0.452 ----- ----- 0.240 RESID 96 (S): 0.819 ----- -0.864 ----- ----- -0.443 RESID 97 (L): 0.350 ----- 0.638 ----- ----- 0.766 RESID 99 (M): 0.435 ----- 0.505 -0.986 ----- -0.603 RESID 100 (V): -0.642 ----- 0.540 -0.005 ----- -0.004 RESID 101 (A): 1.128 ----- 0.907 0.117 ----- 0.126 RESID 102 (K): 0.786 ----- -1.288 -2.055 ----- 0.035 RESID 103 (V): 3.742 ----- -1.811 0.531 ----- -0.034 RESID 104 (G): 0.193 ----- 0.669 1.049 ----- 0.782 RESID 105 (V): -0.470 ----- 3.934 3.471 ----- 0.255 RESID 106 (S): -2.601 ----- 4.665 3.084 ----- -0.411 RESID 107 (M): -0.915 ----- 2.121 0.874 ----- -0.559 RESID 108 (F): -3.471 ----- 2.143 1.237 ----- -0.506 RESID 109 (N): -0.962 ----- 2.030 0.672 -0.442 0.799 RESID 110 (R): 1.230 ----- ----- -0.344 ----- -0.282 RESID 111 (P): ----- ----- -0.062 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 100 Average Difference: 0.090 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 35 Average Difference: -0.133 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 87 Average Difference: -0.372 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 98 Average Difference: 0.296 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 58 Average Difference: 0.159 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 100 Average Difference: 0.108 +/- 0.441 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.712 1.458 RESID 3 (D): N 120.369 120.369 119.536 0.833 RESID 3 (D): HA 4.150 4.150 4.246 -0.096 RESID 3 (D): C 176.980 176.980 175.361 1.619 RESID 3 (D): CA 54.837 54.837 56.162 -1.325 RESID 3 (D): CB 40.796 40.796 41.434 -0.638 RESID 3 (D): H 8.275 8.275 8.537 -0.262 RESID 4 (T): N 114.220 114.220 112.748 1.472 RESID 4 (T): HA 4.636 4.636 3.983 0.653 RESID 4 (T): C 175.530 175.530 174.947 0.583 RESID 4 (T): CA 62.790 62.790 63.875 -1.085 RESID 4 (T): CB 69.134 69.134 68.162 0.972 RESID 4 (T): H 7.990 7.990 8.225 -0.235 RESID 5 (S): N 117.664 117.664 117.846 -0.182 RESID 5 (S): HA 4.296 4.296 3.906 0.390 RESID 5 (S): C 175.200 175.200 174.899 0.301 RESID 5 (S): CA 59.443 59.443 60.166 -0.723 RESID 5 (S): CB 63.438 63.438 61.875 1.563 RESID 5 (S): H 8.255 8.255 8.637 -0.382 RESID 6 (S): N 117.093 117.093 115.098 1.995 RESID 6 (S): HA 4.317 4.317 4.085 0.232 RESID 6 (S): C 174.770 174.770 175.044 -0.274 RESID 6 (S): CA 58.737 58.737 61.598 -2.861 RESID 6 (S): CB 63.656 63.656 62.206 1.450 RESID 6 (S): H 8.050 8.050 8.320 -0.270 RESID 7 (V): N 119.995 119.995 114.005 5.990 RESID 7 (V): C 176.150 176.150 175.187 0.963 RESID 7 (V): CA 62.743 62.743 62.816 -0.073 RESID 7 (V): CB 32.215 32.215 34.384 -2.169 RESID 7 (V): H 7.775 7.775 8.071 -0.296 RESID 8 (V): N 121.090 121.090 113.304 7.786 RESID 8 (V): CA 60.910 60.910 58.625 2.285 RESID 8 (V): H 7.730 7.730 7.366 0.364 RESID 9 (P): C 178.410 178.410 177.693 0.717 RESID 9 (P): CA 63.510 63.510 62.465 1.045 RESID 10 (L): N 121.410 121.410 121.525 -0.115 RESID 10 (L): C 178.910 178.910 178.981 -0.071 RESID 10 (L): CA 56.850 56.850 59.980 -3.130 RESID 10 (L): CB 41.445 41.445 41.784 -0.339 RESID 10 (L): H 7.930 7.930 8.544 -0.614 RESID 11 (H): N 116.900 116.900 117.524 -0.624 RESID 11 (H): HA 4.631 4.631 4.395 0.236 RESID 11 (H): C 174.990 174.990 178.101 -3.111 RESID 11 (H): CA 57.000 57.000 60.396 -3.396 RESID 11 (H): CB 27.960 27.960 29.387 -1.427 RESID 11 (H): H 8.384 8.384 8.364 0.020 RESID 12 (W): C 177.660 177.660 179.186 -1.526 RESID 13 (F): N 119.238 119.238 118.607 0.631 RESID 13 (F): HA 4.288 4.288 4.219 0.069 RESID 13 (F): C 177.410 177.410 178.112 -0.702 RESID 13 (F): CA 60.698 60.698 62.639 -1.941 RESID 13 (F): CB 38.344 38.344 38.607 -0.263 RESID 13 (F): H 7.883 7.883 9.081 -1.198 RESID 14 (G): N 107.209 107.209 106.339 0.870 RESID 14 (G): C 176.220 176.220 176.105 0.115 RESID 14 (G): CA 47.080 47.080 47.141 -0.061 RESID 14 (G): H 7.911 7.911 8.315 -0.404 RESID 15 (F): N 121.880 121.880 123.268 -1.388 RESID 15 (F): HA 4.413 4.413 4.369 0.044 RESID 15 (F): C 177.840 177.840 177.972 -0.132 RESID 15 (F): CA 60.090 60.090 61.516 -1.426 RESID 15 (F): CB 38.849 38.849 39.354 -0.505 RESID 15 (F): H 7.900 7.900 8.500 -0.600 RESID 16 (G): N 107.640 107.640 107.101 0.539 RESID 16 (G): C 174.910 174.910 175.801 -0.891 RESID 16 (G): CA 47.330 47.330 47.119 0.211 RESID 16 (G): H 8.320 8.320 8.984 -0.664 RESID 17 (Y): N 121.804 121.804 123.542 -1.738 RESID 17 (Y): C 177.120 177.120 177.175 -0.055 RESID 17 (Y): CA 61.670 61.670 61.938 -0.268 RESID 17 (Y): CB 38.401 38.401 38.513 -0.112 RESID 17 (Y): H 8.365 8.365 8.311 0.054 RESID 18 (A): N 120.785 120.785 120.626 0.159 RESID 18 (A): HA 3.883 3.883 3.960 -0.077 RESID 18 (A): C 178.790 178.790 179.228 -0.438 RESID 18 (A): CA 55.040 55.040 55.197 -0.157 RESID 18 (A): CB 17.721 17.721 17.949 -0.228 RESID 18 (A): H 7.949 7.949 8.315 -0.366 RESID 19 (A): N 120.210 120.210 120.520 -0.310 RESID 19 (A): CA 54.850 54.850 54.693 0.157 RESID 19 (A): CB 17.721 17.721 18.221 -0.500 RESID 19 (A): H 7.870 7.870 7.935 -0.065 RESID 20 (L): N 120.090 120.090 120.024 0.066 RESID 20 (L): CA 52.000 52.000 57.922 -5.922 RESID 20 (L): H 8.000 8.000 7.746 0.254 RESID 21 (V): N 118.299 118.299 119.328 -1.029 RESID 21 (V): C 178.920 178.920 178.043 0.877 RESID 21 (V): CA 65.620 65.620 67.340 -1.720 RESID 21 (V): CB 31.277 31.277 31.441 -0.164 RESID 21 (V): H 7.947 7.947 8.025 -0.078 RESID 22 (A): N 122.600 122.600 119.570 3.030 RESID 22 (A): HA 4.173 4.173 3.939 0.234 RESID 22 (A): C 179.540 179.540 179.367 0.173 RESID 22 (A): CA 54.208 54.208 55.166 -0.958 RESID 22 (A): CB 18.442 18.442 17.947 0.495 RESID 22 (A): H 7.819 7.819 8.074 -0.255 RESID 23 (S): N 113.502 113.502 115.697 -2.195 RESID 23 (S): HA 4.015 4.015 4.074 -0.059 RESID 23 (S): C 175.890 175.890 176.723 -0.833 RESID 23 (S): CA 60.490 60.490 61.752 -1.262 RESID 23 (S): CB 63.510 63.510 62.730 0.779 RESID 23 (S): H 7.826 7.826 8.220 -0.394 RESID 24 (G): N 109.939 109.939 109.160 0.779 RESID 24 (G): C 176.180 176.180 175.510 0.670 RESID 24 (G): CA 46.650 46.650 46.700 -0.050 RESID 24 (G): H 7.985 7.985 8.340 -0.355 RESID 25 (G): N 109.396 109.396 110.096 -0.700 RESID 25 (G): C 175.330 175.330 175.356 -0.026 RESID 25 (G): CA 46.170 46.170 46.490 -0.320 RESID 25 (G): H 8.235 8.235 7.892 0.343 RESID 26 (I): N 120.211 120.211 122.732 -2.521 RESID 26 (I): C 177.400 177.400 177.963 -0.563 RESID 26 (I): CA 63.830 63.830 64.084 -0.254 RESID 26 (I): CB 37.839 37.839 38.298 -0.459 RESID 26 (I): H 7.998 7.998 7.953 0.045 RESID 27 (I): N 120.051 120.051 119.118 0.933 RESID 27 (I): C 177.900 177.900 177.649 0.251 RESID 27 (I): CA 63.850 63.850 64.777 -0.927 RESID 27 (I): CB 36.830 36.830 37.237 -0.407 RESID 27 (I): H 7.998 7.998 8.868 -0.870 RESID 28 (G): N 107.531 107.531 107.648 -0.117 RESID 28 (G): C 176.120 176.120 176.213 -0.093 RESID 28 (G): CA 46.800 46.800 46.431 0.369 RESID 28 (G): H 7.983 7.983 7.459 0.524 RESID 29 (Y): N 120.900 120.900 122.360 -1.460 RESID 29 (Y): C 176.530 176.530 177.451 -0.921 RESID 29 (Y): CA 60.730 60.730 61.068 -0.338 RESID 29 (Y): CB 38.488 38.488 38.631 -0.143 RESID 29 (Y): H 7.726 7.726 8.064 -0.338 RESID 30 (V): N 117.958 117.958 115.186 2.772 RESID 30 (V): C 177.600 177.600 176.548 1.052 RESID 30 (V): CA 64.375 64.375 63.715 0.660 RESID 30 (V): CB 31.421 31.421 32.448 -1.027 RESID 30 (V): H 7.849 7.849 8.053 -0.204 RESID 31 (K): N 120.116 120.116 116.684 3.432 RESID 31 (K): C 177.090 177.090 175.042 2.048 RESID 31 (K): CA 57.770 57.770 58.000 -0.230 RESID 31 (K): CB 32.215 32.215 31.699 0.516 RESID 31 (K): H 8.072 8.072 7.891 0.181 RESID 32 (A): N 122.082 122.082 119.310 2.772 RESID 32 (A): HA 4.241 4.241 4.390 -0.149 RESID 32 (A): C 178.780 178.780 176.597 2.183 RESID 32 (A): CA 53.260 53.260 51.642 1.619 RESID 32 (A): CB 18.730 18.730 19.340 -0.610 RESID 32 (A): H 7.786 7.786 7.402 0.384 RESID 33 (G): N 106.746 106.746 106.935 -0.189 RESID 33 (G): C 174.790 174.790 174.837 -0.047 RESID 33 (G): CA 45.820 45.820 46.018 -0.198 RESID 33 (G): H 7.964 7.964 8.805 -0.841 RESID 34 (S): N 115.541 115.541 117.830 -2.289 RESID 34 (S): HA 4.491 4.491 4.431 0.060 RESID 34 (S): C 174.920 174.920 175.107 -0.187 RESID 34 (S): CA 58.730 58.730 57.771 0.959 RESID 34 (S): CB 63.798 63.798 63.934 -0.136 RESID 34 (S): H 8.049 8.049 7.958 0.091 RESID 35 (V): N 121.887 121.887 127.721 -5.834 RESID 35 (V): CA 65.330 65.330 65.870 -0.540 RESID 35 (V): CB 29.330 29.330 30.595 -1.265 RESID 35 (V): H 8.332 8.332 8.840 -0.508 RESID 37 (S): N 113.762 113.762 113.752 0.010 RESID 37 (S): CA 61.130 61.130 61.553 -0.423 RESID 37 (S): CB 62.789 62.789 62.918 -0.129 RESID 37 (S): H 7.924 7.924 8.266 -0.342 RESID 38 (L): N 124.450 124.450 121.321 3.129 RESID 38 (L): C 176.440 176.440 178.703 -2.263 RESID 38 (L): CA 57.360 57.360 57.479 -0.119 RESID 38 (L): CB 41.805 41.805 41.117 0.688 RESID 38 (L): H 8.108 8.108 7.580 0.528 RESID 39 (A): N 121.290 121.290 121.305 -0.015 RESID 39 (A): CA 54.610 54.610 55.185 -0.575 RESID 39 (A): H 8.250 8.250 7.758 0.492 RESID 40 (A): N 120.070 120.070 119.473 0.597 RESID 40 (A): C 179.910 179.910 179.605 0.305 RESID 40 (A): CA 55.110 55.110 54.906 0.204 RESID 40 (A): CB 18.081 18.081 18.290 -0.209 RESID 40 (A): H 8.145 8.145 8.636 -0.491 RESID 41 (G): N 104.977 104.977 107.662 -2.685 RESID 41 (G): C 174.870 174.870 176.145 -1.275 RESID 41 (G): CA 46.925 46.925 46.976 -0.051 RESID 41 (G): H 8.103 8.103 7.564 0.539 RESID 42 (L): N 122.431 122.431 122.658 -0.227 RESID 42 (L): CA 57.330 57.330 57.386 -0.056 RESID 42 (L): CB 41.805 41.805 41.347 0.458 RESID 42 (L): H 7.796 7.796 8.138 -0.342 RESID 43 (L): N 119.483 119.483 120.348 -0.865 RESID 43 (L): C 179.910 179.910 179.020 0.890 RESID 43 (L): CA 57.770 57.770 58.641 -0.871 RESID 43 (L): CB 41.372 41.372 42.074 -0.702 RESID 43 (L): H 7.862 7.862 7.919 -0.057 RESID 44 (F): N 117.117 117.117 118.254 -1.137 RESID 44 (F): HA 4.371 4.371 4.305 0.066 RESID 44 (F): C 178.530 178.530 177.772 0.758 RESID 44 (F): CA 60.150 60.150 61.052 -0.902 RESID 44 (F): CB 38.128 38.128 38.620 -0.492 RESID 44 (F): H 8.343 8.343 8.385 -0.042 RESID 45 (G): N 107.605 107.605 108.136 -0.531 RESID 45 (G): C 176.400 176.400 176.005 0.395 RESID 45 (G): CA 46.750 46.750 47.235 -0.485 RESID 45 (G): H 8.150 8.150 7.543 0.607 RESID 46 (S): N 117.713 117.713 118.021 -0.308 RESID 46 (S): C 176.130 176.130 176.706 -0.576 RESID 46 (S): CA 61.240 61.240 61.642 -0.402 RESID 46 (S): CB 63.294 63.294 63.232 0.062 RESID 46 (S): H 7.942 7.942 7.828 0.114 RESID 47 (L): N 121.618 121.618 121.454 0.164 RESID 47 (L): C 178.510 178.510 176.932 1.578 RESID 47 (L): CA 56.760 56.760 57.688 -0.928 RESID 47 (L): CB 41.156 41.156 41.836 -0.680 RESID 47 (L): H 7.910 7.910 7.984 -0.074 RESID 48 (A): N 121.557 121.557 121.215 0.342 RESID 48 (A): C 180.040 180.040 179.169 0.871 RESID 48 (A): CA 54.550 54.550 54.926 -0.376 RESID 48 (A): CB 18.081 18.081 17.917 0.164 RESID 48 (A): H 7.878 7.878 7.743 0.135 RESID 49 (G): N 106.435 106.435 107.574 -1.139 RESID 49 (G): C 175.740 175.740 176.357 -0.617 RESID 49 (G): CA 46.280 46.280 46.918 -0.638 RESID 49 (G): H 8.085 8.085 7.972 0.113 RESID 50 (L): N 121.230 121.230 121.761 -0.531 RESID 50 (L): C 178.390 178.390 179.152 -0.762 RESID 50 (L): CA 56.430 56.430 57.335 -0.905 RESID 50 (L): CB 41.661 41.661 41.533 0.128 RESID 50 (L): H 7.770 7.770 8.473 -0.703 RESID 51 (G): N 106.525 106.525 106.946 -0.421 RESID 51 (G): C 174.820 174.820 175.136 -0.316 RESID 51 (G): CA 46.290 46.290 47.166 -0.876 RESID 51 (G): H 8.090 8.090 7.909 0.181 RESID 52 (A): N 122.773 122.773 121.712 1.061 RESID 52 (A): HA 4.102 4.102 3.973 0.129 RESID 52 (A): C 178.320 178.320 177.925 0.395 RESID 52 (A): CA 53.420 53.420 53.584 -0.164 RESID 52 (A): CB 18.442 18.442 18.299 0.143 RESID 52 (A): H 7.819 7.819 7.866 -0.047 RESID 53 (Y): N 118.481 118.481 118.820 -0.339 RESID 53 (Y): C 176.390 176.390 176.856 -0.466 RESID 53 (Y): CA 59.000 59.000 59.779 -0.779 RESID 53 (Y): CB 38.344 38.344 39.304 -0.960 RESID 53 (Y): H 7.794 7.794 7.140 0.654 RESID 54 (Q): N 120.770 120.770 117.135 3.635 RESID 54 (Q): CA 56.560 56.560 56.897 -0.337 RESID 54 (Q): CB 28.648 28.648 29.195 -0.547 RESID 54 (Q): H 8.033 8.033 8.895 -0.862 RESID 55 (L): N 121.847 121.847 119.493 2.354 RESID 55 (L): HA 4.170 4.170 3.790 0.380 RESID 55 (L): C 177.790 177.790 176.825 0.965 RESID 55 (L): CA 56.010 56.010 57.577 -1.567 RESID 55 (L): CB 41.805 41.805 40.680 1.125 RESID 55 (L): H 8.018 8.018 7.381 0.637 RESID 56 (S): N 113.937 113.937 111.845 2.092 RESID 56 (S): C 174.710 174.710 174.046 0.664 RESID 56 (S): CA 59.050 59.050 59.173 -0.123 RESID 56 (S): CB 63.554 63.554 62.569 0.985 RESID 56 (S): H 7.892 7.892 8.508 -0.616 RESID 57 (Q): N 120.154 120.154 118.395 1.759 RESID 57 (Q): HA 4.243 4.243 4.377 -0.134 RESID 57 (Q): C 175.760 175.760 174.362 1.398 RESID 57 (Q): CA 55.650 55.650 56.809 -1.159 RESID 57 (Q): CB 29.548 29.548 31.118 -1.570 RESID 57 (Q): H 7.625 7.625 8.040 -0.415 RESID 58 (D): N 120.090 120.090 120.696 -0.606 RESID 58 (D): CA 52.000 52.000 51.250 0.750 RESID 58 (D): H 8.000 8.000 8.031 -0.031 RESID 59 (P): C 177.890 177.890 178.560 -0.670 RESID 60 (R): N 117.806 117.806 119.343 -1.537 RESID 60 (R): C 178.330 178.330 178.431 -0.101 RESID 60 (R): CA 58.895 58.895 60.307 -1.412 RESID 60 (R): CB 29.202 29.202 30.011 -0.809 RESID 60 (R): H 8.402 8.402 8.426 -0.024 RESID 61 (N): N 116.920 116.920 117.645 -0.725 RESID 61 (N): CA 55.300 55.300 56.319 -1.020 RESID 61 (N): CB 38.067 38.067 38.024 0.043 RESID 61 (N): H 7.930 7.930 8.234 -0.304 RESID 62 (V): N 120.795 120.795 120.628 0.167 RESID 62 (V): CA 65.927 65.927 66.176 -0.249 RESID 62 (V): CB 30.994 30.994 31.771 -0.777 RESID 62 (V): H 7.783 7.783 7.462 0.321 RESID 63 (W): N 120.550 120.550 120.454 0.096 RESID 63 (W): HA 4.417 4.417 4.181 0.236 RESID 63 (W): C 177.850 177.850 177.760 0.090 RESID 63 (W): CA 60.130 60.130 60.912 -0.782 RESID 63 (W): CB 29.313 29.313 28.702 0.611 RESID 63 (W): H 7.760 7.760 7.898 -0.138 RESID 64 (V): N 117.896 117.896 118.707 -0.811 RESID 64 (V): C 179.270 179.270 178.262 1.008 RESID 64 (V): CA 66.530 66.530 66.017 0.513 RESID 64 (V): CB 31.308 31.308 30.471 0.837 RESID 64 (V): H 7.905 7.905 8.006 -0.101 RESID 65 (F): N 122.086 122.086 118.413 3.673 RESID 65 (F): HA 4.225 4.225 4.165 0.060 RESID 65 (F): C 177.760 177.760 177.824 -0.064 RESID 65 (F): CA 61.290 61.290 61.865 -0.575 RESID 65 (F): CB 38.560 38.560 38.124 0.436 RESID 65 (F): H 7.857 7.857 7.979 -0.122 RESID 66 (L): N 121.304 121.304 123.223 -1.919 RESID 66 (L): C 179.060 179.060 178.113 0.947 RESID 66 (L): CA 57.800 57.800 58.008 -0.208 RESID 66 (L): CB 41.300 41.300 42.182 -0.882 RESID 66 (L): H 8.326 8.326 8.411 -0.085 RESID 67 (A): N 120.420 120.420 118.988 1.432 RESID 67 (A): HA 4.396 4.396 4.013 0.383 RESID 67 (A): C 180.180 180.180 179.696 0.484 RESID 67 (A): CA 54.590 54.590 55.010 -0.419 RESID 67 (A): H 8.283 8.283 7.982 0.301 RESID 68 (T): N 111.152 111.152 116.005 -4.853 RESID 68 (T): C 175.830 175.830 176.984 -1.154 RESID 68 (T): CA 64.159 64.159 66.204 -2.045 RESID 68 (T): CB 69.711 69.711 68.097 1.614 RESID 68 (T): H 7.951 7.951 7.945 0.006 RESID 69 (S): N 117.883 117.883 117.085 0.798 RESID 69 (S): C 176.000 176.000 177.353 -1.353 RESID 69 (S): CA 60.730 60.730 61.573 -0.843 RESID 69 (S): H 7.839 7.839 8.296 -0.457 RESID 70 (G): N 111.078 111.078 110.964 0.114 RESID 70 (G): C 175.830 175.830 175.581 0.249 RESID 70 (G): CA 46.710 46.710 47.686 -0.976 RESID 70 (G): H 8.269 8.269 8.359 -0.090 RESID 71 (T): N 117.727 117.727 118.112 -0.385 RESID 71 (T): C 176.110 176.110 176.767 -0.657 RESID 71 (T): CA 66.178 66.178 66.911 -0.733 RESID 71 (T): CB 68.630 68.630 68.896 -0.266 RESID 71 (T): H 7.823 7.823 7.833 -0.010 RESID 72 (L): N 121.422 121.422 121.157 0.265 RESID 72 (L): C 178.620 178.620 178.269 0.351 RESID 72 (L): CA 57.690 57.690 58.107 -0.417 RESID 72 (L): H 7.846 7.846 8.224 -0.378 RESID 73 (A): N 121.160 121.160 119.329 1.831 RESID 73 (A): C 180.440 180.440 179.482 0.958 RESID 73 (A): CA 55.180 55.180 54.106 1.074 RESID 73 (A): CB 17.865 17.865 19.352 -1.487 RESID 73 (A): H 8.050 8.050 8.157 -0.107 RESID 74 (G): N 106.017 106.017 108.173 -2.156 RESID 74 (G): CA 47.010 47.010 46.879 0.131 RESID 74 (G): H 8.132 8.132 8.142 -0.010 RESID 75 (I): N 122.030 122.030 120.292 1.738 RESID 75 (I): C 178.530 178.530 175.980 2.550 RESID 75 (I): CA 64.730 64.730 63.763 0.968 RESID 75 (I): CB 37.767 37.767 38.360 -0.593 RESID 75 (I): H 7.930 7.930 7.828 0.102 RESID 76 (M): N 117.920 117.920 116.943 0.977 RESID 76 (M): CA 57.810 57.810 54.966 2.844 RESID 76 (M): H 8.140 8.140 8.287 -0.147 RESID 77 (G): N 109.118 109.118 109.840 -0.722 RESID 77 (G): CA 45.771 45.771 45.041 0.730 RESID 77 (G): H 7.920 7.920 8.332 -0.412 RESID 78 (M): N 119.220 119.220 119.160 0.060 RESID 78 (M): CA 55.810 55.810 57.195 -1.385 RESID 78 (M): H 7.950 7.950 8.349 -0.399 RESID 79 (R): N 120.090 120.090 120.817 -0.727 RESID 79 (R): CA 52.000 52.000 55.845 -3.845 RESID 79 (R): H 8.000 8.000 8.316 -0.316 RESID 81 (Y): C 176.310 176.310 174.282 2.028 RESID 82 (H): N 118.270 118.270 119.807 -1.537 RESID 82 (H): C 174.940 174.940 174.249 0.691 RESID 82 (H): CA 55.850 55.850 56.870 -1.020 RESID 82 (H): H 8.130 8.130 8.347 -0.217 RESID 83 (S): N 115.818 115.818 113.544 2.274 RESID 83 (S): C 175.470 175.470 174.125 1.345 RESID 83 (S): CA 59.430 59.430 57.965 1.465 RESID 83 (S): CB 63.870 63.870 63.843 0.027 RESID 83 (S): H 8.007 8.007 8.617 -0.610 RESID 84 (G): N 110.518 110.518 112.299 -1.781 RESID 84 (G): C 174.740 174.740 173.857 0.883 RESID 84 (G): CA 45.930 45.930 45.907 0.023 RESID 84 (G): H 8.099 8.099 8.423 -0.324 RESID 85 (K): N 120.088 120.088 120.748 -0.660 RESID 85 (K): CA 56.443 56.443 55.702 0.741 RESID 85 (K): CB 32.359 32.359 32.700 -0.341 RESID 85 (K): H 7.810 7.810 8.121 -0.311 RESID 86 (F): N 118.766 118.766 121.279 -2.513 RESID 86 (F): CA 57.810 57.810 59.540 -1.730 RESID 86 (F): CB 39.281 39.281 38.670 0.611 RESID 86 (F): H 7.911 7.911 8.570 -0.659 RESID 87 (M): N 120.600 120.600 121.484 -0.884 RESID 87 (M): CA 53.150 53.150 56.018 -2.868 RESID 87 (M): H 7.670 7.670 8.040 -0.370 RESID 88 (P): C 176.820 176.820 175.993 0.827 RESID 89 (A): N 124.300 124.300 119.593 4.707 RESID 89 (A): C 179.480 179.480 176.319 3.161 RESID 89 (A): CA 53.390 53.390 52.360 1.030 RESID 89 (A): CB 18.802 18.802 18.722 0.080 RESID 89 (A): H 8.302 8.302 7.438 0.864 RESID 90 (G): N 107.011 107.011 108.649 -1.638 RESID 90 (G): C 174.920 174.920 174.525 0.395 RESID 90 (G): CA 45.880 45.880 44.874 1.006 RESID 90 (G): H 8.341 8.341 8.001 0.340 RESID 91 (L): N 120.873 120.873 123.867 -2.994 RESID 91 (L): C 177.250 177.250 177.555 -0.305 RESID 91 (L): CA 56.100 56.100 57.408 -1.308 RESID 91 (L): CB 42.094 42.094 42.212 -0.118 RESID 91 (L): H 7.732 7.732 8.215 -0.483 RESID 92 (I): N 118.245 118.245 119.083 -0.838 RESID 92 (I): C 177.130 177.130 176.701 0.429 RESID 92 (I): CA 60.914 60.914 63.952 -3.038 RESID 92 (I): CB 38.128 38.128 37.684 0.444 RESID 92 (I): H 7.668 7.668 8.586 -0.918 RESID 93 (A): N 127.523 127.523 122.014 5.509 RESID 93 (A): C 179.370 179.370 179.649 -0.279 RESID 93 (A): CA 52.838 52.838 55.113 -2.275 RESID 93 (A): CB 19.019 19.019 18.229 0.790 RESID 93 (A): H 8.110 8.110 8.099 0.011 RESID 94 (G): N 109.013 109.013 107.378 1.635 RESID 94 (G): C 175.290 175.290 176.010 -0.720 RESID 94 (G): CA 45.420 45.420 47.072 -1.652 RESID 94 (G): H 8.180 8.180 8.020 0.160 RESID 95 (A): N 123.130 123.130 124.087 -0.957 RESID 95 (A): C 180.040 180.040 179.791 0.249 RESID 95 (A): H 8.230 8.230 8.330 -0.100 RESID 96 (S): N 114.606 114.606 115.197 -0.591 RESID 96 (S): C 176.140 176.140 176.877 -0.737 RESID 96 (S): H 7.915 7.915 7.979 -0.064 RESID 97 (L): N 122.651 122.651 123.248 -0.597 RESID 97 (L): C 179.140 179.140 178.007 1.133 RESID 97 (L): H 8.066 8.066 8.025 0.041 RESID 99 (M): N 118.381 118.381 118.630 -0.249 RESID 99 (M): C 178.830 178.830 178.404 0.426 RESID 99 (M): CA 58.730 58.730 59.790 -1.060 RESID 99 (M): H 7.682 7.682 8.328 -0.646 RESID 100 (V): N 118.713 118.713 119.613 -0.900 RESID 100 (V): C 177.930 177.930 177.553 0.377 RESID 100 (V): CA 66.230 66.230 67.462 -1.232 RESID 100 (V): H 7.821 7.821 8.068 -0.247 RESID 101 (A): N 122.160 122.160 120.897 1.263 RESID 101 (A): C 180.470 180.470 179.257 1.213 RESID 101 (A): CA 55.340 55.340 55.240 0.100 RESID 101 (A): H 8.110 8.110 7.876 0.234 RESID 102 (K): N 120.260 120.260 120.053 0.207 RESID 102 (K): C 177.490 177.490 178.755 -1.265 RESID 102 (K): CA 57.490 57.490 59.082 -1.592 RESID 102 (K): H 7.870 7.870 7.924 -0.054 RESID 103 (V): N 120.410 120.410 117.509 2.901 RESID 103 (V): C 176.240 176.240 177.542 -1.302 RESID 103 (V): CA 65.720 65.720 65.686 0.034 RESID 103 (V): H 7.990 7.990 8.098 -0.108 RESID 104 (G): N 108.926 108.926 107.777 1.149 RESID 104 (G): C 175.150 175.150 174.515 0.635 RESID 104 (G): CA 47.650 47.650 46.222 1.428 RESID 104 (G): H 8.477 8.477 7.735 0.742 RESID 105 (V): N 119.350 119.350 116.062 3.288 RESID 105 (V): C 178.390 178.390 174.676 3.714 RESID 105 (V): CA 66.140 66.140 59.908 6.232 RESID 105 (V): H 8.310 8.310 8.127 0.183 RESID 106 (S): N 115.964 115.964 111.904 4.060 RESID 106 (S): C 177.250 177.250 173.588 3.662 RESID 106 (S): CA 61.130 61.130 59.212 1.918 RESID 106 (S): H 7.815 7.815 8.179 -0.364 RESID 107 (M): N 120.190 120.190 121.216 -1.026 RESID 107 (M): C 177.190 177.190 175.207 1.983 RESID 107 (M): CA 57.450 57.450 57.013 0.437 RESID 107 (M): H 7.820 7.820 8.296 -0.476 RESID 108 (F): N 117.325 117.325 121.413 -4.088 RESID 108 (F): C 175.740 175.740 173.742 1.998 RESID 108 (F): CA 58.870 58.870 57.245 1.625 RESID 108 (F): H 7.735 7.735 8.103 -0.368 RESID 109 (N): N 118.878 118.878 122.057 -3.179 RESID 109 (N): C 174.830 174.830 172.831 1.999 RESID 109 (N): CA 53.060 53.060 52.761 0.299 RESID 109 (N): CB 39.065 39.065 39.551 -0.486 RESID 109 (N): H 7.907 7.907 7.987 -0.080 RESID 110 (R): N 122.870 122.870 121.921 0.949 RESID 110 (R): CA 54.150 54.150 53.284 0.866 RESID 110 (R): H 7.894 7.894 8.249 -0.355 RESID 111 (P): C 176.590 176.590 176.655 -0.065 N HA C CA CB H RESID 3 (D): 0.833 -0.096 1.619 -1.325 -0.638 -0.262 RESID 4 (T): 1.472 0.653 0.583 -1.085 0.972 -0.235 RESID 5 (S): -0.182 0.390 0.301 -0.723 1.563 -0.382 RESID 6 (S): 1.995 0.232 -0.274 -2.861 1.450 -0.270 RESID 7 (V): 5.990 ----- 0.963 -0.073 -2.169 -0.296 RESID 8 (V): 7.786 ----- ----- 2.285 ----- 0.364 RESID 9 (P): ----- ----- 0.717 1.045 ----- ----- RESID 10 (L): -0.115 ----- -0.071 -3.130 -0.339 -0.614 RESID 11 (H): -0.624 0.236 -3.111 -3.396 -1.427 0.020 RESID 12 (W): ----- ----- -1.526 ----- ----- ----- RESID 13 (F): 0.631 0.069 -0.702 -1.941 -0.263 -1.198 RESID 14 (G): 0.870 ----- 0.115 -0.061 ----- -0.404 RESID 15 (F): -1.388 0.044 -0.132 -1.426 -0.505 -0.600 RESID 16 (G): 0.539 ----- -0.891 0.211 ----- -0.664 RESID 17 (Y): -1.738 ----- -0.055 -0.268 -0.112 0.054 RESID 18 (A): 0.159 -0.077 -0.438 -0.157 -0.228 -0.366 RESID 19 (A): -0.310 ----- ----- 0.157 -0.500 -0.065 RESID 20 (L): 0.066 ----- ----- -5.922 ----- 0.254 RESID 21 (V): -1.029 ----- 0.877 -1.720 -0.164 -0.078 RESID 22 (A): 3.030 0.234 0.173 -0.958 0.495 -0.255 RESID 23 (S): -2.195 -0.059 -0.833 -1.262 0.779 -0.394 RESID 24 (G): 0.779 ----- 0.670 -0.050 ----- -0.355 RESID 25 (G): -0.700 ----- -0.026 -0.320 ----- 0.343 RESID 26 (I): -2.521 ----- -0.563 -0.254 -0.459 0.045 RESID 27 (I): 0.933 ----- 0.251 -0.927 -0.407 -0.870 RESID 28 (G): -0.117 ----- -0.093 0.369 ----- 0.524 RESID 29 (Y): -1.460 ----- -0.921 -0.338 -0.143 -0.338 RESID 30 (V): 2.772 ----- 1.052 0.660 -1.027 -0.204 RESID 31 (K): 3.432 ----- 2.048 -0.230 0.516 0.181 RESID 32 (A): 2.772 -0.149 2.183 1.619 -0.610 0.384 RESID 33 (G): -0.189 ----- -0.047 -0.198 ----- -0.841 RESID 34 (S): -2.289 0.060 -0.187 0.959 -0.136 0.091 RESID 35 (V): -5.834 ----- ----- -0.540 -1.265 -0.508 RESID 37 (S): 0.010 ----- ----- -0.423 -0.129 -0.342 RESID 38 (L): 3.129 ----- -2.263 -0.119 0.688 0.528 RESID 39 (A): -0.015 ----- ----- -0.575 ----- 0.492 RESID 40 (A): 0.597 ----- 0.305 0.204 -0.209 -0.491 RESID 41 (G): -2.685 ----- -1.275 -0.051 ----- 0.539 RESID 42 (L): -0.227 ----- ----- -0.056 0.458 -0.342 RESID 43 (L): -0.865 ----- 0.890 -0.871 -0.702 -0.057 RESID 44 (F): -1.137 0.066 0.758 -0.902 -0.492 -0.042 RESID 45 (G): -0.531 ----- 0.395 -0.485 ----- 0.607 RESID 46 (S): -0.308 ----- -0.576 -0.402 0.062 0.114 RESID 47 (L): 0.164 ----- 1.578 -0.928 -0.680 -0.074 RESID 48 (A): 0.342 ----- 0.871 -0.376 0.164 0.135 RESID 49 (G): -1.139 ----- -0.617 -0.638 ----- 0.113 RESID 50 (L): -0.531 ----- -0.762 -0.905 0.128 -0.703 RESID 51 (G): -0.421 ----- -0.316 -0.876 ----- 0.181 RESID 52 (A): 1.061 0.129 0.395 -0.164 0.143 -0.047 RESID 53 (Y): -0.339 ----- -0.466 -0.779 -0.960 0.654 RESID 54 (Q): 3.635 ----- ----- -0.337 -0.547 -0.862 RESID 55 (L): 2.354 0.380 0.965 -1.567 1.125 0.637 RESID 56 (S): 2.092 ----- 0.664 -0.123 0.985 -0.616 RESID 57 (Q): 1.759 -0.134 1.398 -1.159 -1.570 -0.415 RESID 58 (D): -0.606 ----- ----- 0.750 ----- -0.031 RESID 59 (P): ----- ----- -0.670 ----- ----- ----- RESID 60 (R): -1.537 ----- -0.101 -1.412 -0.809 -0.024 RESID 61 (N): -0.725 ----- ----- -1.020 0.043 -0.304 RESID 62 (V): 0.167 ----- ----- -0.249 -0.777 0.321 RESID 63 (W): 0.096 0.236 0.090 -0.782 0.611 -0.138 RESID 64 (V): -0.811 ----- 1.008 0.513 0.837 -0.101 RESID 65 (F): 3.673 0.060 -0.064 -0.575 0.436 -0.122 RESID 66 (L): -1.919 ----- 0.947 -0.208 -0.882 -0.085 RESID 67 (A): 1.432 0.383 0.484 -0.419 ----- 0.301 RESID 68 (T): -4.853 ----- -1.154 -2.045 1.614 0.006 RESID 69 (S): 0.798 ----- -1.353 -0.843 ----- -0.457 RESID 70 (G): 0.114 ----- 0.249 -0.976 ----- -0.090 RESID 71 (T): -0.385 ----- -0.657 -0.733 -0.266 -0.010 RESID 72 (L): 0.265 ----- 0.351 -0.417 ----- -0.378 RESID 73 (A): 1.831 ----- 0.958 1.074 -1.487 -0.107 RESID 74 (G): -2.156 ----- ----- 0.131 ----- -0.010 RESID 75 (I): 1.738 ----- 2.550 0.968 -0.593 0.102 RESID 76 (M): 0.977 ----- ----- 2.844 ----- -0.147 RESID 77 (G): -0.722 ----- ----- 0.730 ----- -0.412 RESID 78 (M): 0.060 ----- ----- -1.385 ----- -0.399 RESID 79 (R): -0.727 ----- ----- -3.845 ----- -0.316 RESID 81 (Y): ----- ----- 2.028 ----- ----- ----- RESID 82 (H): -1.537 ----- 0.691 -1.020 ----- -0.217 RESID 83 (S): 2.274 ----- 1.345 1.465 0.027 -0.610 RESID 84 (G): -1.781 ----- 0.883 0.023 ----- -0.324 RESID 85 (K): -0.660 ----- ----- 0.741 -0.341 -0.311 RESID 86 (F): -2.513 ----- ----- -1.730 0.611 -0.659 RESID 87 (M): -0.884 ----- ----- -2.868 ----- -0.370 RESID 88 (P): ----- ----- 0.827 ----- ----- ----- RESID 89 (A): 4.707 ----- 3.161 1.030 0.080 0.864 RESID 90 (G): -1.638 ----- 0.395 1.006 ----- 0.340 RESID 91 (L): -2.994 ----- -0.305 -1.308 -0.118 -0.483 RESID 92 (I): -0.838 ----- 0.429 -3.038 0.444 -0.918 RESID 93 (A): 5.509 ----- -0.279 -2.275 0.790 0.011 RESID 94 (G): 1.635 ----- -0.720 -1.652 ----- 0.160 RESID 95 (A): -0.957 ----- 0.249 ----- ----- -0.100 RESID 96 (S): -0.591 ----- -0.737 ----- ----- -0.064 RESID 97 (L): -0.597 ----- 1.133 ----- ----- 0.041 RESID 99 (M): -0.249 ----- 0.426 -1.060 ----- -0.646 RESID 100 (V): -0.900 ----- 0.377 -1.232 ----- -0.247 RESID 101 (A): 1.263 ----- 1.213 0.100 ----- 0.234 RESID 102 (K): 0.207 ----- -1.265 -1.592 ----- -0.054 RESID 103 (V): 2.901 ----- -1.302 0.034 ----- -0.108 RESID 104 (G): 1.149 ----- 0.635 1.428 ----- 0.742 RESID 105 (V): 3.288 ----- 3.714 6.232 ----- 0.183 RESID 106 (S): 4.060 ----- 3.662 1.918 ----- -0.364 RESID 107 (M): -1.026 ----- 1.983 0.437 ----- -0.476 RESID 108 (F): -4.088 ----- 1.998 1.625 ----- -0.368 RESID 109 (N): -3.179 ----- 1.999 0.299 -0.486 -0.080 RESID 110 (R): 0.949 ----- ----- 0.866 ----- -0.355 RESID 111 (P): ----- ----- -0.065 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.163 ppm Count: 100 Average Difference: -0.205 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 35 Average Difference: -0.154 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 87 Average Difference: -0.347 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 98 Average Difference: 0.427 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 58 Average Difference: 0.111 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 100 Average Difference: 0.135 +/- 0.389 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 175.039 1.131 RESID 3 (D): N 120.369 120.369 121.438 -1.069 RESID 3 (D): HA 4.150 4.150 4.645 -0.495 RESID 3 (D): C 176.980 176.980 176.174 0.806 RESID 3 (D): CA 54.837 54.837 54.207 0.630 RESID 3 (D): CB 40.796 40.796 41.139 -0.343 RESID 3 (D): H 8.275 8.275 8.068 0.207 RESID 4 (T): N 114.220 114.220 114.665 -0.445 RESID 4 (T): HA 4.636 4.636 4.217 0.419 RESID 4 (T): C 175.530 175.530 176.356 -0.826 RESID 4 (T): CA 62.790 62.790 63.276 -0.486 RESID 4 (T): CB 69.134 69.134 69.324 -0.190 RESID 4 (T): H 7.990 7.990 8.279 -0.289 RESID 5 (S): N 117.664 117.664 119.035 -1.371 RESID 5 (S): HA 4.296 4.296 3.976 0.320 RESID 5 (S): C 175.200 175.200 174.988 0.212 RESID 5 (S): CA 59.443 59.443 60.369 -0.926 RESID 5 (S): CB 63.438 63.438 63.034 0.404 RESID 5 (S): H 8.255 8.255 8.567 -0.312 RESID 6 (S): N 117.093 117.093 114.741 2.352 RESID 6 (S): HA 4.317 4.317 4.357 -0.040 RESID 6 (S): C 174.770 174.770 173.383 1.387 RESID 6 (S): CA 58.737 58.737 59.522 -0.785 RESID 6 (S): CB 63.656 63.656 62.600 1.056 RESID 6 (S): H 8.050 8.050 8.643 -0.593 RESID 7 (V): N 119.995 119.995 115.288 4.707 RESID 7 (V): C 176.150 176.150 174.504 1.646 RESID 7 (V): CA 62.743 62.743 63.616 -0.873 RESID 7 (V): CB 32.215 32.215 33.699 -1.484 RESID 7 (V): H 7.775 7.775 7.376 0.399 RESID 8 (V): N 121.090 121.090 117.687 3.403 RESID 8 (V): CA 60.910 60.910 58.584 2.326 RESID 8 (V): H 7.730 7.730 7.812 -0.082 RESID 9 (P): C 178.410 178.410 178.175 0.235 RESID 9 (P): CA 63.510 63.510 62.368 1.142 RESID 10 (L): N 121.410 121.410 123.577 -2.167 RESID 10 (L): C 178.910 178.910 178.930 -0.020 RESID 10 (L): CA 56.850 56.850 59.804 -2.954 RESID 10 (L): CB 41.445 41.445 41.986 -0.541 RESID 10 (L): H 7.930 7.930 8.732 -0.802 RESID 11 (H): N 116.900 116.900 117.157 -0.257 RESID 11 (H): HA 4.631 4.631 4.357 0.274 RESID 11 (H): C 174.990 174.990 177.868 -2.878 RESID 11 (H): CA 57.000 57.000 60.808 -3.808 RESID 11 (H): CB 27.960 27.960 29.349 -1.389 RESID 11 (H): H 8.384 8.384 8.443 -0.059 RESID 12 (W): C 177.660 177.660 178.930 -1.270 RESID 13 (F): N 119.238 119.238 118.358 0.880 RESID 13 (F): HA 4.288 4.288 4.232 0.056 RESID 13 (F): C 177.410 177.410 178.044 -0.634 RESID 13 (F): CA 60.698 60.698 62.611 -1.913 RESID 13 (F): CB 38.344 38.344 38.615 -0.272 RESID 13 (F): H 7.883 7.883 8.779 -0.896 RESID 14 (G): N 107.209 107.209 106.494 0.715 RESID 14 (G): C 176.220 176.220 176.008 0.212 RESID 14 (G): CA 47.080 47.080 47.267 -0.187 RESID 14 (G): H 7.911 7.911 8.319 -0.408 RESID 15 (F): N 121.880 121.880 123.518 -1.638 RESID 15 (F): HA 4.413 4.413 4.387 0.026 RESID 15 (F): C 177.840 177.840 177.556 0.284 RESID 15 (F): CA 60.090 60.090 59.116 0.974 RESID 15 (F): CB 38.849 38.849 38.976 -0.127 RESID 15 (F): H 7.900 7.900 8.441 -0.541 RESID 16 (G): N 107.640 107.640 107.609 0.031 RESID 16 (G): C 174.910 174.910 175.895 -0.985 RESID 16 (G): CA 47.330 47.330 47.125 0.205 RESID 16 (G): H 8.320 8.320 8.615 -0.295 RESID 17 (Y): N 121.804 121.804 122.521 -0.717 RESID 17 (Y): C 177.120 177.120 177.608 -0.488 RESID 17 (Y): CA 61.670 61.670 61.761 -0.091 RESID 17 (Y): CB 38.401 38.401 38.135 0.267 RESID 17 (Y): H 8.365 8.365 8.103 0.262 RESID 18 (A): N 120.785 120.785 120.606 0.179 RESID 18 (A): HA 3.883 3.883 3.937 -0.054 RESID 18 (A): C 178.790 178.790 179.288 -0.498 RESID 18 (A): CA 55.040 55.040 55.074 -0.034 RESID 18 (A): CB 17.721 17.721 17.930 -0.209 RESID 18 (A): H 7.949 7.949 8.244 -0.295 RESID 19 (A): N 120.210 120.210 120.701 -0.491 RESID 19 (A): CA 54.850 54.850 54.389 0.461 RESID 19 (A): CB 17.721 17.721 17.892 -0.171 RESID 19 (A): H 7.870 7.870 7.722 0.148 RESID 20 (L): N 120.090 120.090 121.496 -1.406 RESID 20 (L): CA 52.000 52.000 57.757 -5.756 RESID 20 (L): H 8.000 8.000 7.730 0.270 RESID 21 (V): N 118.299 118.299 119.614 -1.315 RESID 21 (V): C 178.920 178.920 178.029 0.891 RESID 21 (V): CA 65.620 65.620 66.152 -0.532 RESID 21 (V): CB 31.277 31.277 31.268 0.009 RESID 21 (V): H 7.947 7.947 8.091 -0.144 RESID 22 (A): N 122.600 122.600 121.055 1.545 RESID 22 (A): HA 4.173 4.173 3.938 0.235 RESID 22 (A): C 179.540 179.540 179.546 -0.006 RESID 22 (A): CA 54.208 54.208 55.409 -1.201 RESID 22 (A): CB 18.442 18.442 18.096 0.346 RESID 22 (A): H 7.819 7.819 8.185 -0.366 RESID 23 (S): N 113.502 113.502 115.846 -2.344 RESID 23 (S): HA 4.015 4.015 3.966 0.049 RESID 23 (S): C 175.890 175.890 176.915 -1.025 RESID 23 (S): CA 60.490 60.490 61.733 -1.244 RESID 23 (S): CB 63.510 63.510 62.447 1.063 RESID 23 (S): H 7.826 7.826 8.183 -0.357 RESID 24 (G): N 109.939 109.939 108.762 1.177 RESID 24 (G): C 176.180 176.180 175.614 0.566 RESID 24 (G): CA 46.650 46.650 46.967 -0.317 RESID 24 (G): H 7.985 7.985 8.336 -0.351 RESID 25 (G): N 109.396 109.396 110.297 -0.901 RESID 25 (G): C 175.330 175.330 176.161 -0.831 RESID 25 (G): CA 46.170 46.170 46.762 -0.592 RESID 25 (G): H 8.235 8.235 7.803 0.432 RESID 26 (I): N 120.211 120.211 123.373 -3.162 RESID 26 (I): C 177.400 177.400 178.046 -0.646 RESID 26 (I): CA 63.830 63.830 65.306 -1.476 RESID 26 (I): CB 37.839 37.839 38.231 -0.392 RESID 26 (I): H 7.998 7.998 7.914 0.084 RESID 27 (I): N 120.051 120.051 119.439 0.612 RESID 27 (I): C 177.900 177.900 177.792 0.108 RESID 27 (I): CA 63.850 63.850 65.192 -1.342 RESID 27 (I): CB 36.830 36.830 37.131 -0.301 RESID 27 (I): H 7.998 7.998 8.691 -0.693 RESID 28 (G): N 107.531 107.531 107.044 0.487 RESID 28 (G): C 176.120 176.120 176.026 0.094 RESID 28 (G): CA 46.800 46.800 46.331 0.469 RESID 28 (G): H 7.983 7.983 7.424 0.559 RESID 29 (Y): N 120.900 120.900 121.567 -0.667 RESID 29 (Y): C 176.530 176.530 177.482 -0.952 RESID 29 (Y): CA 60.730 60.730 61.114 -0.383 RESID 29 (Y): CB 38.488 38.488 38.646 -0.158 RESID 29 (Y): H 7.726 7.726 7.958 -0.232 RESID 30 (V): N 117.958 117.958 115.755 2.203 RESID 30 (V): C 177.600 177.600 177.036 0.564 RESID 30 (V): CA 64.375 64.375 64.217 0.158 RESID 30 (V): CB 31.421 31.421 32.315 -0.894 RESID 30 (V): H 7.849 7.849 8.200 -0.351 RESID 31 (K): N 120.116 120.116 116.888 3.228 RESID 31 (K): C 177.090 177.090 174.820 2.270 RESID 31 (K): CA 57.770 57.770 57.850 -0.080 RESID 31 (K): CB 32.215 32.215 31.615 0.600 RESID 31 (K): H 8.072 8.072 7.496 0.576 RESID 32 (A): N 122.082 122.082 120.146 1.936 RESID 32 (A): HA 4.241 4.241 4.386 -0.145 RESID 32 (A): C 178.780 178.780 176.234 2.546 RESID 32 (A): CA 53.260 53.260 51.857 1.403 RESID 32 (A): CB 18.730 18.730 19.793 -1.063 RESID 32 (A): H 7.786 7.786 7.460 0.326 RESID 33 (G): N 106.746 106.746 107.016 -0.270 RESID 33 (G): C 174.790 174.790 174.175 0.615 RESID 33 (G): CA 45.820 45.820 44.863 0.957 RESID 33 (G): H 7.964 7.964 8.368 -0.404 RESID 34 (S): N 115.541 115.541 117.788 -2.247 RESID 34 (S): HA 4.491 4.491 4.491 0.000 RESID 34 (S): C 174.920 174.920 175.404 -0.484 RESID 34 (S): CA 58.730 58.730 57.645 1.085 RESID 34 (S): CB 63.798 63.798 63.717 0.081 RESID 34 (S): H 8.049 8.049 7.971 0.078 RESID 35 (V): N 121.887 121.887 127.691 -5.804 RESID 35 (V): CA 65.330 65.330 66.354 -1.024 RESID 35 (V): CB 29.330 29.330 29.835 -0.505 RESID 35 (V): H 8.332 8.332 8.887 -0.555 RESID 37 (S): N 113.762 113.762 113.900 -0.138 RESID 37 (S): CA 61.130 61.130 61.536 -0.406 RESID 37 (S): CB 62.789 62.789 62.977 -0.188 RESID 37 (S): H 7.924 7.924 8.235 -0.311 RESID 38 (L): N 124.450 124.450 121.677 2.773 RESID 38 (L): C 176.440 176.440 178.493 -2.053 RESID 38 (L): CA 57.360 57.360 57.569 -0.209 RESID 38 (L): CB 41.805 41.805 41.094 0.711 RESID 38 (L): H 8.108 8.108 7.530 0.578 RESID 39 (A): N 121.290 121.290 120.870 0.420 RESID 39 (A): CA 54.610 54.610 55.135 -0.525 RESID 39 (A): H 8.250 8.250 7.803 0.447 RESID 40 (A): N 120.070 120.070 119.453 0.617 RESID 40 (A): C 179.910 179.910 179.678 0.232 RESID 40 (A): CA 55.110 55.110 54.962 0.147 RESID 40 (A): CB 18.081 18.081 18.380 -0.299 RESID 40 (A): H 8.145 8.145 8.496 -0.351 RESID 41 (G): N 104.977 104.977 107.675 -2.698 RESID 41 (G): C 174.870 174.870 175.918 -1.048 RESID 41 (G): CA 46.925 46.925 46.801 0.124 RESID 41 (G): H 8.103 8.103 7.970 0.133 RESID 42 (L): N 122.431 122.431 122.593 -0.162 RESID 42 (L): CA 57.330 57.330 58.133 -0.803 RESID 42 (L): CB 41.805 41.805 42.064 -0.259 RESID 42 (L): H 7.796 7.796 7.834 -0.038 RESID 43 (L): N 119.483 119.483 119.834 -0.351 RESID 43 (L): C 179.910 179.910 178.962 0.948 RESID 43 (L): CA 57.770 57.770 59.007 -1.237 RESID 43 (L): CB 41.372 41.372 41.951 -0.579 RESID 43 (L): H 7.862 7.862 7.922 -0.060 RESID 44 (F): N 117.117 117.117 118.303 -1.186 RESID 44 (F): HA 4.371 4.371 4.310 0.061 RESID 44 (F): C 178.530 178.530 177.951 0.579 RESID 44 (F): CA 60.150 60.150 61.041 -0.891 RESID 44 (F): CB 38.128 38.128 38.450 -0.322 RESID 44 (F): H 8.343 8.343 8.445 -0.102 RESID 45 (G): N 107.605 107.605 108.420 -0.815 RESID 45 (G): C 176.400 176.400 176.224 0.176 RESID 45 (G): CA 46.750 46.750 47.419 -0.669 RESID 45 (G): H 8.150 8.150 7.749 0.401 RESID 46 (S): N 117.713 117.713 118.515 -0.802 RESID 46 (S): C 176.130 176.130 176.789 -0.659 RESID 46 (S): CA 61.240 61.240 62.077 -0.837 RESID 46 (S): CB 63.294 63.294 63.269 0.025 RESID 46 (S): H 7.942 7.942 7.864 0.078 RESID 47 (L): N 121.618 121.618 121.908 -0.290 RESID 47 (L): C 178.510 178.510 177.630 0.880 RESID 47 (L): CA 56.760 56.760 58.052 -1.292 RESID 47 (L): CB 41.156 41.156 41.876 -0.720 RESID 47 (L): H 7.910 7.910 8.109 -0.199 RESID 48 (A): N 121.557 121.557 120.349 1.208 RESID 48 (A): C 180.040 180.040 180.025 0.015 RESID 48 (A): CA 54.550 54.550 55.267 -0.717 RESID 48 (A): CB 18.081 18.081 18.157 -0.076 RESID 48 (A): H 7.878 7.878 8.257 -0.379 RESID 49 (G): N 106.435 106.435 108.230 -1.795 RESID 49 (G): C 175.740 175.740 176.370 -0.630 RESID 49 (G): CA 46.280 46.280 47.205 -0.925 RESID 49 (G): H 8.085 8.085 8.503 -0.418 RESID 50 (L): N 121.230 121.230 122.680 -1.450 RESID 50 (L): C 178.390 178.390 180.140 -1.750 RESID 50 (L): CA 56.430 56.430 57.512 -1.082 RESID 50 (L): CB 41.661 41.661 40.847 0.813 RESID 50 (L): H 7.770 7.770 8.568 -0.798 RESID 51 (G): N 106.525 106.525 107.191 -0.666 RESID 51 (G): C 174.820 174.820 175.565 -0.745 RESID 51 (G): CA 46.290 46.290 47.058 -0.768 RESID 51 (G): H 8.090 8.090 8.025 0.065 RESID 52 (A): N 122.773 122.773 123.893 -1.120 RESID 52 (A): HA 4.102 4.102 3.958 0.144 RESID 52 (A): C 178.320 178.320 178.349 -0.029 RESID 52 (A): CA 53.420 53.420 53.796 -0.376 RESID 52 (A): CB 18.442 18.442 18.559 -0.117 RESID 52 (A): H 7.819 7.819 7.988 -0.169 RESID 53 (Y): N 118.481 118.481 120.304 -1.823 RESID 53 (Y): C 176.390 176.390 174.732 1.658 RESID 53 (Y): CA 59.000 59.000 56.726 2.274 RESID 53 (Y): CB 38.344 38.344 36.399 1.945 RESID 53 (Y): H 7.794 7.794 7.533 0.261 RESID 54 (Q): N 120.770 120.770 118.574 2.196 RESID 54 (Q): CA 56.560 56.560 56.884 -0.324 RESID 54 (Q): CB 28.648 28.648 26.697 1.951 RESID 54 (Q): H 8.033 8.033 8.714 -0.681 RESID 55 (L): N 121.847 121.847 116.532 5.315 RESID 55 (L): HA 4.170 4.170 4.007 0.163 RESID 55 (L): C 177.790 177.790 175.247 2.543 RESID 55 (L): CA 56.010 56.010 55.462 0.548 RESID 55 (L): CB 41.805 41.805 42.050 -0.245 RESID 55 (L): H 8.018 8.018 8.044 -0.026 RESID 56 (S): N 113.937 113.937 114.246 -0.309 RESID 56 (S): C 174.710 174.710 175.277 -0.567 RESID 56 (S): CA 59.050 59.050 59.953 -0.903 RESID 56 (S): CB 63.554 63.554 63.149 0.405 RESID 56 (S): H 7.892 7.892 8.452 -0.560 RESID 57 (Q): N 120.154 120.154 121.043 -0.889 RESID 57 (Q): HA 4.243 4.243 4.358 -0.115 RESID 57 (Q): C 175.760 175.760 175.106 0.654 RESID 57 (Q): CA 55.650 55.650 56.291 -0.641 RESID 57 (Q): CB 29.548 29.548 29.160 0.388 RESID 57 (Q): H 7.625 7.625 7.926 -0.301 RESID 58 (D): N 120.090 120.090 119.833 0.257 RESID 58 (D): CA 52.000 52.000 53.461 -1.460 RESID 58 (D): H 8.000 8.000 8.215 -0.215 RESID 59 (P): C 177.890 177.890 179.058 -1.168 RESID 60 (R): N 117.806 117.806 119.455 -1.649 RESID 60 (R): C 178.330 178.330 178.811 -0.481 RESID 60 (R): CA 58.895 58.895 60.006 -1.111 RESID 60 (R): CB 29.202 29.202 30.104 -0.902 RESID 60 (R): H 8.402 8.402 8.044 0.358 RESID 61 (N): N 116.920 116.920 117.917 -0.997 RESID 61 (N): CA 55.300 55.300 56.424 -1.124 RESID 61 (N): CB 38.067 38.067 38.142 -0.075 RESID 61 (N): H 7.930 7.930 8.280 -0.350 RESID 62 (V): N 120.795 120.795 121.262 -0.467 RESID 62 (V): CA 65.927 65.927 66.752 -0.825 RESID 62 (V): CB 30.994 30.994 31.920 -0.926 RESID 62 (V): H 7.783 7.783 7.674 0.109 RESID 63 (W): N 120.550 120.550 120.746 -0.196 RESID 63 (W): HA 4.417 4.417 4.190 0.227 RESID 63 (W): C 177.850 177.850 178.166 -0.316 RESID 63 (W): CA 60.130 60.130 62.026 -1.896 RESID 63 (W): CB 29.313 29.313 29.319 -0.006 RESID 63 (W): H 7.760 7.760 7.994 -0.234 RESID 64 (V): N 117.896 117.896 118.646 -0.750 RESID 64 (V): C 179.270 179.270 178.105 1.165 RESID 64 (V): CA 66.530 66.530 67.075 -0.545 RESID 64 (V): CB 31.308 31.308 31.605 -0.297 RESID 64 (V): H 7.905 7.905 7.971 -0.066 RESID 65 (F): N 122.086 122.086 120.709 1.377 RESID 65 (F): HA 4.225 4.225 4.302 -0.077 RESID 65 (F): C 177.760 177.760 176.244 1.516 RESID 65 (F): CA 61.290 61.290 60.222 1.068 RESID 65 (F): CB 38.560 38.560 38.584 -0.024 RESID 65 (F): H 7.857 7.857 8.328 -0.471 RESID 66 (L): N 121.304 121.304 122.019 -0.715 RESID 66 (L): C 179.060 179.060 178.191 0.869 RESID 66 (L): CA 57.800 57.800 58.218 -0.418 RESID 66 (L): CB 41.300 41.300 41.247 0.053 RESID 66 (L): H 8.326 8.326 7.693 0.633 RESID 67 (A): N 120.420 120.420 119.278 1.142 RESID 67 (A): HA 4.396 4.396 3.714 0.682 RESID 67 (A): C 180.180 180.180 179.339 0.841 RESID 67 (A): CA 54.590 54.590 54.895 -0.305 RESID 67 (A): H 8.283 8.283 7.857 0.426 RESID 68 (T): N 111.152 111.152 115.170 -4.018 RESID 68 (T): C 175.830 175.830 176.534 -0.704 RESID 68 (T): CA 64.159 64.159 66.469 -2.310 RESID 68 (T): CB 69.711 69.711 68.462 1.249 RESID 68 (T): H 7.951 7.951 7.709 0.242 RESID 69 (S): N 117.883 117.883 117.102 0.781 RESID 69 (S): C 176.000 176.000 176.944 -0.944 RESID 69 (S): CA 60.730 60.730 61.534 -0.804 RESID 69 (S): H 7.839 7.839 8.020 -0.181 RESID 70 (G): N 111.078 111.078 108.636 2.442 RESID 70 (G): C 175.830 175.830 175.982 -0.152 RESID 70 (G): CA 46.710 46.710 47.174 -0.464 RESID 70 (G): H 8.269 8.269 8.013 0.256 RESID 71 (T): N 117.727 117.727 119.405 -1.678 RESID 71 (T): C 176.110 176.110 176.643 -0.533 RESID 71 (T): CA 66.178 66.178 65.813 0.365 RESID 71 (T): CB 68.630 68.630 68.674 -0.044 RESID 71 (T): H 7.823 7.823 8.176 -0.353 RESID 72 (L): N 121.422 121.422 122.139 -0.717 RESID 72 (L): C 178.620 178.620 177.730 0.890 RESID 72 (L): CA 57.690 57.690 57.282 0.408 RESID 72 (L): H 7.846 7.846 8.143 -0.297 RESID 73 (A): N 121.160 121.160 119.823 1.337 RESID 73 (A): C 180.440 180.440 178.559 1.881 RESID 73 (A): CA 55.180 55.180 53.698 1.482 RESID 73 (A): CB 17.865 17.865 18.197 -0.332 RESID 73 (A): H 8.050 8.050 8.039 0.011 RESID 74 (G): N 106.017 106.017 107.185 -1.168 RESID 74 (G): CA 47.010 47.010 46.198 0.812 RESID 74 (G): H 8.132 8.132 7.892 0.240 RESID 75 (I): N 122.030 122.030 120.767 1.263 RESID 75 (I): C 178.530 178.530 176.612 1.918 RESID 75 (I): CA 64.730 64.730 61.560 3.170 RESID 75 (I): CB 37.767 37.767 39.128 -1.361 RESID 75 (I): H 7.930 7.930 8.096 -0.166 RESID 76 (M): N 117.920 117.920 117.353 0.567 RESID 76 (M): CA 57.810 57.810 55.046 2.764 RESID 76 (M): H 8.140 8.140 8.162 -0.022 RESID 77 (G): N 109.118 109.118 113.230 -4.112 RESID 77 (G): CA 45.771 45.771 46.240 -0.469 RESID 77 (G): H 7.920 7.920 8.530 -0.610 RESID 78 (M): N 119.220 119.220 119.506 -0.286 RESID 78 (M): CA 55.810 55.810 56.456 -0.645 RESID 78 (M): H 7.950 7.950 7.923 0.027 RESID 79 (R): N 120.090 120.090 119.681 0.409 RESID 79 (R): CA 52.000 52.000 55.582 -3.582 RESID 79 (R): H 8.000 8.000 8.411 -0.411 RESID 81 (Y): C 176.310 176.310 175.276 1.034 RESID 82 (H): N 118.270 118.270 119.040 -0.770 RESID 82 (H): C 174.940 174.940 176.191 -1.251 RESID 82 (H): CA 55.850 55.850 58.385 -2.535 RESID 82 (H): H 8.130 8.130 8.675 -0.545 RESID 83 (S): N 115.818 115.818 110.681 5.137 RESID 83 (S): C 175.470 175.470 174.645 0.825 RESID 83 (S): CA 59.430 59.430 58.492 0.938 RESID 83 (S): CB 63.870 63.870 64.219 -0.349 RESID 83 (S): H 8.007 8.007 8.530 -0.523 RESID 84 (G): N 110.518 110.518 110.957 -0.439 RESID 84 (G): C 174.740 174.740 174.216 0.524 RESID 84 (G): CA 45.930 45.930 46.631 -0.701 RESID 84 (G): H 8.099 8.099 8.817 -0.718 RESID 85 (K): N 120.088 120.088 117.898 2.190 RESID 85 (K): CA 56.443 56.443 57.083 -0.640 RESID 85 (K): CB 32.359 32.359 33.167 -0.808 RESID 85 (K): H 7.810 7.810 8.116 -0.306 RESID 86 (F): N 118.766 118.766 111.772 6.994 RESID 86 (F): CA 57.810 57.810 57.967 -0.157 RESID 86 (F): CB 39.281 39.281 38.089 1.192 RESID 86 (F): H 7.911 7.911 7.520 0.391 RESID 87 (M): N 120.600 120.600 120.173 0.427 RESID 87 (M): CA 53.150 53.150 59.474 -6.324 RESID 87 (M): H 7.670 7.670 7.042 0.628 RESID 88 (P): C 176.820 176.820 176.335 0.485 RESID 89 (A): N 124.300 124.300 120.670 3.630 RESID 89 (A): C 179.480 179.480 176.863 2.617 RESID 89 (A): CA 53.390 53.390 52.055 1.335 RESID 89 (A): CB 18.802 18.802 20.148 -1.346 RESID 89 (A): H 8.302 8.302 7.541 0.761 RESID 90 (G): N 107.011 107.011 112.091 -5.080 RESID 90 (G): C 174.920 174.920 174.626 0.294 RESID 90 (G): CA 45.880 45.880 45.239 0.641 RESID 90 (G): H 8.341 8.341 8.809 -0.468 RESID 91 (L): N 120.873 120.873 123.988 -3.115 RESID 91 (L): C 177.250 177.250 178.502 -1.252 RESID 91 (L): CA 56.100 56.100 58.028 -1.928 RESID 91 (L): CB 42.094 42.094 41.797 0.298 RESID 91 (L): H 7.732 7.732 8.556 -0.824 RESID 92 (I): N 118.245 118.245 119.226 -0.981 RESID 92 (I): C 177.130 177.130 176.792 0.338 RESID 92 (I): CA 60.914 60.914 63.999 -3.085 RESID 92 (I): CB 38.128 38.128 37.765 0.363 RESID 92 (I): H 7.668 7.668 8.393 -0.725 RESID 93 (A): N 127.523 127.523 121.420 6.103 RESID 93 (A): C 179.370 179.370 179.575 -0.205 RESID 93 (A): CA 52.838 52.838 55.528 -2.690 RESID 93 (A): CB 19.019 19.019 17.700 1.319 RESID 93 (A): H 8.110 8.110 7.943 0.167 RESID 94 (G): N 109.013 109.013 107.435 1.578 RESID 94 (G): C 175.290 175.290 175.893 -0.603 RESID 94 (G): CA 45.420 45.420 46.969 -1.550 RESID 94 (G): H 8.180 8.180 7.853 0.327 RESID 95 (A): N 123.130 123.130 124.479 -1.349 RESID 95 (A): C 180.040 180.040 179.569 0.471 RESID 95 (A): H 8.230 8.230 8.393 -0.163 RESID 96 (S): N 114.606 114.606 113.589 1.017 RESID 96 (S): C 176.140 176.140 176.615 -0.475 RESID 96 (S): H 7.915 7.915 8.006 -0.091 RESID 97 (L): N 122.651 122.651 122.081 0.570 RESID 97 (L): C 179.140 179.140 178.337 0.803 RESID 97 (L): H 8.066 8.066 7.214 0.852 RESID 99 (M): N 118.381 118.381 118.790 -0.409 RESID 99 (M): C 178.830 178.830 178.434 0.396 RESID 99 (M): CA 58.730 58.730 59.574 -0.844 RESID 99 (M): H 7.682 7.682 8.482 -0.800 RESID 100 (V): N 118.713 118.713 118.721 -0.008 RESID 100 (V): C 177.930 177.930 177.611 0.319 RESID 100 (V): CA 66.230 66.230 66.291 -0.061 RESID 100 (V): H 7.821 7.821 7.956 -0.135 RESID 101 (A): N 122.160 122.160 121.323 0.837 RESID 101 (A): C 180.470 180.470 179.285 1.185 RESID 101 (A): CA 55.340 55.340 55.208 0.132 RESID 101 (A): H 8.110 8.110 8.007 0.103 RESID 102 (K): N 120.260 120.260 119.294 0.966 RESID 102 (K): C 177.490 177.490 178.000 -0.510 RESID 102 (K): CA 57.490 57.490 59.389 -1.899 RESID 102 (K): H 7.870 7.870 7.876 -0.006 RESID 103 (V): N 120.410 120.410 117.635 2.775 RESID 103 (V): C 176.240 176.240 177.388 -1.148 RESID 103 (V): CA 65.720 65.720 64.917 0.803 RESID 103 (V): H 7.990 7.990 8.007 -0.017 RESID 104 (G): N 108.926 108.926 107.581 1.345 RESID 104 (G): C 175.150 175.150 175.384 -0.234 RESID 104 (G): CA 47.650 47.650 46.828 0.822 RESID 104 (G): H 8.477 8.477 7.971 0.506 RESID 105 (V): N 119.350 119.350 118.099 1.251 RESID 105 (V): C 178.390 178.390 175.153 3.237 RESID 105 (V): CA 66.140 66.140 61.772 4.368 RESID 105 (V): H 8.310 8.310 7.891 0.419 RESID 106 (S): N 115.964 115.964 113.114 2.850 RESID 106 (S): C 177.250 177.250 174.523 2.727 RESID 106 (S): CA 61.130 61.130 57.392 3.738 RESID 106 (S): H 7.815 7.815 8.171 -0.356 RESID 107 (M): N 120.190 120.190 118.026 2.164 RESID 107 (M): C 177.190 177.190 174.924 2.266 RESID 107 (M): CA 57.450 57.450 57.362 0.088 RESID 107 (M): H 7.820 7.820 8.527 -0.707 RESID 108 (F): N 117.325 117.325 118.432 -1.107 RESID 108 (F): C 175.740 175.740 176.056 -0.316 RESID 108 (F): CA 58.870 58.870 58.871 -0.001 RESID 108 (F): H 7.735 7.735 8.251 -0.516 RESID 109 (N): N 118.878 118.878 121.114 -2.236 RESID 109 (N): C 174.830 174.830 174.758 0.072 RESID 109 (N): CA 53.060 53.060 53.677 -0.617 RESID 109 (N): CB 39.065 39.065 40.030 -0.965 RESID 109 (N): H 7.907 7.907 8.766 -0.859 RESID 110 (R): N 122.870 122.870 119.980 2.890 RESID 110 (R): CA 54.150 54.150 55.407 -1.256 RESID 110 (R): H 7.894 7.894 8.234 -0.340 RESID 111 (P): C 176.590 176.590 176.411 0.179 N HA C CA CB H RESID 3 (D): -1.069 -0.495 0.806 0.630 -0.343 0.207 RESID 4 (T): -0.445 0.419 -0.826 -0.486 -0.190 -0.289 RESID 5 (S): -1.371 0.320 0.212 -0.926 0.404 -0.312 RESID 6 (S): 2.352 -0.040 1.387 -0.785 1.056 -0.593 RESID 7 (V): 4.707 ----- 1.646 -0.873 -1.484 0.399 RESID 8 (V): 3.403 ----- ----- 2.326 ----- -0.082 RESID 9 (P): ----- ----- 0.235 1.142 ----- ----- RESID 10 (L): -2.167 ----- -0.020 -2.954 -0.541 -0.802 RESID 11 (H): -0.257 0.274 -2.878 -3.808 -1.389 -0.059 RESID 12 (W): ----- ----- -1.270 ----- ----- ----- RESID 13 (F): 0.880 0.056 -0.634 -1.913 -0.272 -0.896 RESID 14 (G): 0.715 ----- 0.212 -0.187 ----- -0.408 RESID 15 (F): -1.638 0.026 0.284 0.974 -0.127 -0.541 RESID 16 (G): 0.031 ----- -0.985 0.205 ----- -0.295 RESID 17 (Y): -0.717 ----- -0.488 -0.091 0.267 0.262 RESID 18 (A): 0.179 -0.054 -0.498 -0.034 -0.209 -0.295 RESID 19 (A): -0.491 ----- ----- 0.461 -0.171 0.148 RESID 20 (L): -1.406 ----- ----- -5.756 ----- 0.270 RESID 21 (V): -1.315 ----- 0.891 -0.532 0.009 -0.144 RESID 22 (A): 1.545 0.235 -0.006 -1.201 0.346 -0.366 RESID 23 (S): -2.344 0.049 -1.025 -1.244 1.063 -0.357 RESID 24 (G): 1.177 ----- 0.566 -0.317 ----- -0.351 RESID 25 (G): -0.901 ----- -0.831 -0.592 ----- 0.432 RESID 26 (I): -3.162 ----- -0.646 -1.476 -0.392 0.084 RESID 27 (I): 0.612 ----- 0.108 -1.342 -0.301 -0.693 RESID 28 (G): 0.487 ----- 0.094 0.469 ----- 0.559 RESID 29 (Y): -0.667 ----- -0.952 -0.383 -0.158 -0.232 RESID 30 (V): 2.203 ----- 0.564 0.158 -0.894 -0.351 RESID 31 (K): 3.228 ----- 2.270 -0.080 0.600 0.576 RESID 32 (A): 1.936 -0.145 2.546 1.403 -1.063 0.326 RESID 33 (G): -0.270 ----- 0.615 0.957 ----- -0.404 RESID 34 (S): -2.247 0.000 -0.484 1.085 0.081 0.078 RESID 35 (V): -5.804 ----- ----- -1.024 -0.505 -0.555 RESID 37 (S): -0.138 ----- ----- -0.406 -0.188 -0.311 RESID 38 (L): 2.773 ----- -2.053 -0.209 0.711 0.578 RESID 39 (A): 0.420 ----- ----- -0.525 ----- 0.447 RESID 40 (A): 0.617 ----- 0.232 0.147 -0.299 -0.351 RESID 41 (G): -2.698 ----- -1.048 0.124 ----- 0.133 RESID 42 (L): -0.162 ----- ----- -0.803 -0.259 -0.038 RESID 43 (L): -0.351 ----- 0.948 -1.237 -0.579 -0.060 RESID 44 (F): -1.186 0.061 0.579 -0.891 -0.322 -0.102 RESID 45 (G): -0.815 ----- 0.176 -0.669 ----- 0.401 RESID 46 (S): -0.802 ----- -0.659 -0.837 0.025 0.078 RESID 47 (L): -0.290 ----- 0.880 -1.292 -0.720 -0.199 RESID 48 (A): 1.208 ----- 0.015 -0.717 -0.076 -0.379 RESID 49 (G): -1.795 ----- -0.630 -0.925 ----- -0.418 RESID 50 (L): -1.450 ----- -1.750 -1.082 0.813 -0.798 RESID 51 (G): -0.666 ----- -0.745 -0.768 ----- 0.065 RESID 52 (A): -1.120 0.144 -0.029 -0.376 -0.117 -0.169 RESID 53 (Y): -1.823 ----- 1.658 2.274 1.945 0.261 RESID 54 (Q): 2.196 ----- ----- -0.324 1.951 -0.681 RESID 55 (L): 5.315 0.163 2.543 0.548 -0.245 -0.026 RESID 56 (S): -0.309 ----- -0.567 -0.903 0.405 -0.560 RESID 57 (Q): -0.889 -0.115 0.654 -0.641 0.388 -0.301 RESID 58 (D): 0.257 ----- ----- -1.460 ----- -0.215 RESID 59 (P): ----- ----- -1.168 ----- ----- ----- RESID 60 (R): -1.649 ----- -0.481 -1.111 -0.902 0.358 RESID 61 (N): -0.997 ----- ----- -1.124 -0.075 -0.350 RESID 62 (V): -0.467 ----- ----- -0.825 -0.926 0.109 RESID 63 (W): -0.196 0.227 -0.316 -1.896 -0.006 -0.234 RESID 64 (V): -0.750 ----- 1.165 -0.545 -0.297 -0.066 RESID 65 (F): 1.377 -0.077 1.516 1.068 -0.024 -0.471 RESID 66 (L): -0.715 ----- 0.869 -0.418 0.053 0.633 RESID 67 (A): 1.142 0.682 0.841 -0.305 ----- 0.426 RESID 68 (T): -4.018 ----- -0.704 -2.310 1.249 0.242 RESID 69 (S): 0.781 ----- -0.944 -0.804 ----- -0.181 RESID 70 (G): 2.442 ----- -0.152 -0.464 ----- 0.256 RESID 71 (T): -1.678 ----- -0.533 0.365 -0.044 -0.353 RESID 72 (L): -0.717 ----- 0.890 0.408 ----- -0.297 RESID 73 (A): 1.337 ----- 1.881 1.482 -0.332 0.011 RESID 74 (G): -1.168 ----- ----- 0.812 ----- 0.240 RESID 75 (I): 1.263 ----- 1.918 3.170 -1.361 -0.166 RESID 76 (M): 0.567 ----- ----- 2.764 ----- -0.022 RESID 77 (G): -4.112 ----- ----- -0.469 ----- -0.610 RESID 78 (M): -0.286 ----- ----- -0.645 ----- 0.027 RESID 79 (R): 0.409 ----- ----- -3.582 ----- -0.411 RESID 81 (Y): ----- ----- 1.034 ----- ----- ----- RESID 82 (H): -0.770 ----- -1.251 -2.535 ----- -0.545 RESID 83 (S): 5.137 ----- 0.825 0.938 -0.349 -0.523 RESID 84 (G): -0.439 ----- 0.524 -0.701 ----- -0.718 RESID 85 (K): 2.190 ----- ----- -0.640 -0.808 -0.306 RESID 86 (F): 6.994 ----- ----- -0.157 1.192 0.391 RESID 87 (M): 0.427 ----- ----- -6.324 ----- 0.628 RESID 88 (P): ----- ----- 0.485 ----- ----- ----- RESID 89 (A): 3.630 ----- 2.617 1.335 -1.346 0.761 RESID 90 (G): -5.080 ----- 0.294 0.641 ----- -0.468 RESID 91 (L): -3.115 ----- -1.252 -1.928 0.298 -0.824 RESID 92 (I): -0.981 ----- 0.338 -3.085 0.363 -0.725 RESID 93 (A): 6.103 ----- -0.205 -2.690 1.319 0.167 RESID 94 (G): 1.578 ----- -0.603 -1.550 ----- 0.327 RESID 95 (A): -1.349 ----- 0.471 ----- ----- -0.163 RESID 96 (S): 1.017 ----- -0.475 ----- ----- -0.091 RESID 97 (L): 0.570 ----- 0.803 ----- ----- 0.852 RESID 99 (M): -0.409 ----- 0.396 -0.844 ----- -0.800 RESID 100 (V): -0.008 ----- 0.319 -0.061 ----- -0.135 RESID 101 (A): 0.837 ----- 1.185 0.132 ----- 0.103 RESID 102 (K): 0.966 ----- -0.510 -1.899 ----- -0.006 RESID 103 (V): 2.775 ----- -1.148 0.803 ----- -0.017 RESID 104 (G): 1.345 ----- -0.234 0.822 ----- 0.506 RESID 105 (V): 1.251 ----- 3.237 4.368 ----- 0.419 RESID 106 (S): 2.850 ----- 2.727 3.738 ----- -0.356 RESID 107 (M): 2.164 ----- 2.266 0.088 ----- -0.707 RESID 108 (F): -1.107 ----- -0.316 -0.001 ----- -0.516 RESID 109 (N): -2.236 ----- 0.072 -0.617 -0.965 -0.859 RESID 110 (R): 2.890 ----- ----- -1.256 ----- -0.340 RESID 111 (P): ----- ----- 0.179 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 100 Average Difference: -0.153 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 35 Average Difference: -0.123 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 87 Average Difference: -0.216 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.646 ppm Count: 98 Average Difference: 0.439 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 58 Average Difference: 0.064 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 100 Average Difference: 0.121 +/- 0.409 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.133 2.037 RESID 3 (D): N 120.369 120.369 118.899 1.470 RESID 3 (D): HA 4.150 4.150 4.777 -0.627 RESID 3 (D): C 176.980 176.980 174.557 2.423 RESID 3 (D): CA 54.837 54.837 54.068 0.769 RESID 3 (D): CB 40.796 40.796 42.444 -1.648 RESID 3 (D): H 8.275 8.275 8.637 -0.362 RESID 4 (T): N 114.220 114.220 115.228 -1.008 RESID 4 (T): HA 4.636 4.636 4.087 0.549 RESID 4 (T): C 175.530 175.530 174.143 1.387 RESID 4 (T): CA 62.790 62.790 62.407 0.383 RESID 4 (T): CB 69.134 69.134 69.079 0.055 RESID 4 (T): H 7.990 7.990 8.165 -0.175 RESID 5 (S): N 117.664 117.664 117.821 -0.157 RESID 5 (S): HA 4.296 4.296 4.471 -0.175 RESID 5 (S): C 175.200 175.200 174.326 0.874 RESID 5 (S): CA 59.443 59.443 58.738 0.705 RESID 5 (S): CB 63.438 63.438 61.423 2.015 RESID 5 (S): H 8.255 8.255 8.676 -0.421 RESID 6 (S): N 117.093 117.093 116.546 0.547 RESID 6 (S): HA 4.317 4.317 4.237 0.080 RESID 6 (S): C 174.770 174.770 174.425 0.345 RESID 6 (S): CA 58.737 58.737 60.308 -1.571 RESID 6 (S): CB 63.656 63.656 63.226 0.430 RESID 6 (S): H 8.050 8.050 8.548 -0.498 RESID 7 (V): N 119.995 119.995 111.784 8.211 RESID 7 (V): C 176.150 176.150 174.589 1.561 RESID 7 (V): CA 62.743 62.743 62.336 0.407 RESID 7 (V): CB 32.215 32.215 33.461 -1.246 RESID 7 (V): H 7.775 7.775 7.515 0.260 RESID 8 (V): N 121.090 121.090 116.076 5.014 RESID 8 (V): CA 60.910 60.910 59.999 0.911 RESID 8 (V): H 7.730 7.730 7.531 0.199 RESID 9 (P): C 178.410 178.410 177.549 0.861 RESID 9 (P): CA 63.510 63.510 62.170 1.339 RESID 10 (L): N 121.410 121.410 122.480 -1.070 RESID 10 (L): C 178.910 178.910 178.723 0.187 RESID 10 (L): CA 56.850 56.850 57.797 -0.947 RESID 10 (L): CB 41.445 41.445 41.102 0.343 RESID 10 (L): H 7.930 7.930 8.741 -0.811 RESID 11 (H): N 116.900 116.900 117.369 -0.469 RESID 11 (H): HA 4.631 4.631 4.263 0.368 RESID 11 (H): C 174.990 174.990 178.082 -3.092 RESID 11 (H): CA 57.000 57.000 59.545 -2.545 RESID 11 (H): CB 27.960 27.960 29.460 -1.500 RESID 11 (H): H 8.384 8.384 8.434 -0.050 RESID 12 (W): C 177.660 177.660 178.884 -1.224 RESID 13 (F): N 119.238 119.238 118.155 1.083 RESID 13 (F): HA 4.288 4.288 4.097 0.191 RESID 13 (F): C 177.410 177.410 177.933 -0.523 RESID 13 (F): CA 60.698 60.698 62.592 -1.894 RESID 13 (F): CB 38.344 38.344 38.875 -0.531 RESID 13 (F): H 7.883 7.883 8.822 -0.939 RESID 14 (G): N 107.209 107.209 106.282 0.927 RESID 14 (G): C 176.220 176.220 176.006 0.214 RESID 14 (G): CA 47.080 47.080 47.573 -0.493 RESID 14 (G): H 7.911 7.911 8.447 -0.536 RESID 15 (F): N 121.880 121.880 123.047 -1.167 RESID 15 (F): HA 4.413 4.413 4.309 0.104 RESID 15 (F): C 177.840 177.840 178.198 -0.358 RESID 15 (F): CA 60.090 60.090 60.798 -0.708 RESID 15 (F): CB 38.849 38.849 39.050 -0.201 RESID 15 (F): H 7.900 7.900 8.095 -0.195 RESID 16 (G): N 107.640 107.640 106.964 0.676 RESID 16 (G): C 174.910 174.910 175.823 -0.913 RESID 16 (G): CA 47.330 47.330 47.215 0.115 RESID 16 (G): H 8.320 8.320 9.113 -0.793 RESID 17 (Y): N 121.804 121.804 123.699 -1.895 RESID 17 (Y): C 177.120 177.120 177.013 0.107 RESID 17 (Y): CA 61.670 61.670 61.600 0.070 RESID 17 (Y): CB 38.401 38.401 38.493 -0.092 RESID 17 (Y): H 8.365 8.365 8.348 0.017 RESID 18 (A): N 120.785 120.785 120.169 0.616 RESID 18 (A): HA 3.883 3.883 3.882 0.001 RESID 18 (A): C 178.790 178.790 179.398 -0.608 RESID 18 (A): CA 55.040 55.040 54.994 0.046 RESID 18 (A): CB 17.721 17.721 17.954 -0.233 RESID 18 (A): H 7.949 7.949 8.321 -0.372 RESID 19 (A): N 120.210 120.210 120.856 -0.646 RESID 19 (A): CA 54.850 54.850 54.527 0.323 RESID 19 (A): CB 17.721 17.721 18.394 -0.673 RESID 19 (A): H 7.870 7.870 8.160 -0.290 RESID 20 (L): N 120.090 120.090 121.195 -1.105 RESID 20 (L): CA 52.000 52.000 58.056 -6.056 RESID 20 (L): H 8.000 8.000 7.755 0.245 RESID 21 (V): N 118.299 118.299 116.798 1.501 RESID 21 (V): C 178.920 178.920 178.078 0.842 RESID 21 (V): CA 65.620 65.620 66.233 -0.613 RESID 21 (V): CB 31.277 31.277 30.688 0.589 RESID 21 (V): H 7.947 7.947 7.883 0.064 RESID 22 (A): N 122.600 122.600 121.588 1.012 RESID 22 (A): HA 4.173 4.173 3.920 0.253 RESID 22 (A): C 179.540 179.540 179.328 0.212 RESID 22 (A): CA 54.208 54.208 55.086 -0.878 RESID 22 (A): CB 18.442 18.442 18.006 0.436 RESID 22 (A): H 7.819 7.819 8.079 -0.260 RESID 23 (S): N 113.502 113.502 114.565 -1.063 RESID 23 (S): HA 4.015 4.015 4.096 -0.081 RESID 23 (S): C 175.890 175.890 176.968 -1.078 RESID 23 (S): CA 60.490 60.490 61.472 -0.982 RESID 23 (S): CB 63.510 63.510 62.892 0.618 RESID 23 (S): H 7.826 7.826 8.224 -0.398 RESID 24 (G): N 109.939 109.939 109.289 0.650 RESID 24 (G): C 176.180 176.180 175.504 0.676 RESID 24 (G): CA 46.650 46.650 46.958 -0.308 RESID 24 (G): H 7.985 7.985 8.261 -0.276 RESID 25 (G): N 109.396 109.396 110.210 -0.814 RESID 25 (G): C 175.330 175.330 175.960 -0.630 RESID 25 (G): CA 46.170 46.170 46.708 -0.538 RESID 25 (G): H 8.235 8.235 7.762 0.473 RESID 26 (I): N 120.211 120.211 123.208 -2.997 RESID 26 (I): C 177.400 177.400 178.290 -0.890 RESID 26 (I): CA 63.830 63.830 65.152 -1.322 RESID 26 (I): CB 37.839 37.839 38.114 -0.275 RESID 26 (I): H 7.998 7.998 7.985 0.013 RESID 27 (I): N 120.051 120.051 119.389 0.662 RESID 27 (I): C 177.900 177.900 177.691 0.209 RESID 27 (I): CA 63.850 63.850 64.987 -1.137 RESID 27 (I): CB 36.830 36.830 36.931 -0.101 RESID 27 (I): H 7.998 7.998 8.672 -0.674 RESID 28 (G): N 107.531 107.531 107.495 0.036 RESID 28 (G): C 176.120 176.120 176.033 0.087 RESID 28 (G): CA 46.800 46.800 46.365 0.435 RESID 28 (G): H 7.983 7.983 7.449 0.534 RESID 29 (Y): N 120.900 120.900 123.513 -2.613 RESID 29 (Y): C 176.530 176.530 177.064 -0.534 RESID 29 (Y): CA 60.730 60.730 60.999 -0.269 RESID 29 (Y): CB 38.488 38.488 38.629 -0.141 RESID 29 (Y): H 7.726 7.726 8.070 -0.344 RESID 30 (V): N 117.958 117.958 114.630 3.328 RESID 30 (V): C 177.600 177.600 176.754 0.846 RESID 30 (V): CA 64.375 64.375 63.834 0.541 RESID 30 (V): CB 31.421 31.421 32.037 -0.616 RESID 30 (V): H 7.849 7.849 8.339 -0.490 RESID 31 (K): N 120.116 120.116 116.791 3.325 RESID 31 (K): C 177.090 177.090 174.989 2.101 RESID 31 (K): CA 57.770 57.770 58.179 -0.409 RESID 31 (K): CB 32.215 32.215 31.824 0.391 RESID 31 (K): H 8.072 8.072 7.696 0.376 RESID 32 (A): N 122.082 122.082 120.478 1.604 RESID 32 (A): HA 4.241 4.241 4.392 -0.151 RESID 32 (A): C 178.780 178.780 176.149 2.631 RESID 32 (A): CA 53.260 53.260 51.945 1.315 RESID 32 (A): CB 18.730 18.730 20.139 -1.409 RESID 32 (A): H 7.786 7.786 7.601 0.185 RESID 33 (G): N 106.746 106.746 107.737 -0.991 RESID 33 (G): C 174.790 174.790 174.013 0.777 RESID 33 (G): CA 45.820 45.820 44.799 1.021 RESID 33 (G): H 7.964 7.964 8.345 -0.381 RESID 34 (S): N 115.541 115.541 118.050 -2.509 RESID 34 (S): HA 4.491 4.491 4.605 -0.114 RESID 34 (S): C 174.920 174.920 175.364 -0.444 RESID 34 (S): CA 58.730 58.730 57.968 0.762 RESID 34 (S): CB 63.798 63.798 63.782 0.016 RESID 34 (S): H 8.049 8.049 7.998 0.051 RESID 35 (V): N 121.887 121.887 126.371 -4.484 RESID 35 (V): CA 65.330 65.330 66.340 -1.010 RESID 35 (V): CB 29.330 29.330 29.538 -0.208 RESID 35 (V): H 8.332 8.332 8.845 -0.513 RESID 37 (S): N 113.762 113.762 115.212 -1.450 RESID 37 (S): CA 61.130 61.130 61.754 -0.624 RESID 37 (S): CB 62.789 62.789 62.716 0.073 RESID 37 (S): H 7.924 7.924 8.186 -0.262 RESID 38 (L): N 124.450 124.450 121.902 2.548 RESID 38 (L): C 176.440 176.440 178.514 -2.074 RESID 38 (L): CA 57.360 57.360 58.011 -0.651 RESID 38 (L): CB 41.805 41.805 41.518 0.287 RESID 38 (L): H 8.108 8.108 7.628 0.480 RESID 39 (A): N 121.290 121.290 120.821 0.469 RESID 39 (A): CA 54.610 54.610 55.096 -0.486 RESID 39 (A): H 8.250 8.250 7.830 0.420 RESID 40 (A): N 120.070 120.070 119.481 0.589 RESID 40 (A): C 179.910 179.910 179.708 0.202 RESID 40 (A): CA 55.110 55.110 54.964 0.146 RESID 40 (A): CB 18.081 18.081 18.462 -0.381 RESID 40 (A): H 8.145 8.145 8.334 -0.189 RESID 41 (G): N 104.977 104.977 107.829 -2.852 RESID 41 (G): C 174.870 174.870 176.016 -1.146 RESID 41 (G): CA 46.925 46.925 46.943 -0.018 RESID 41 (G): H 8.103 8.103 7.981 0.122 RESID 42 (L): N 122.431 122.431 122.375 0.056 RESID 42 (L): CA 57.330 57.330 57.897 -0.567 RESID 42 (L): CB 41.805 41.805 41.778 0.028 RESID 42 (L): H 7.796 7.796 7.772 0.024 RESID 43 (L): N 119.483 119.483 120.302 -0.819 RESID 43 (L): C 179.910 179.910 179.554 0.356 RESID 43 (L): CA 57.770 57.770 58.357 -0.587 RESID 43 (L): CB 41.372 41.372 40.981 0.391 RESID 43 (L): H 7.862 7.862 7.906 -0.044 RESID 44 (F): N 117.117 117.117 116.456 0.661 RESID 44 (F): HA 4.371 4.371 4.334 0.037 RESID 44 (F): C 178.530 178.530 178.186 0.344 RESID 44 (F): CA 60.150 60.150 61.122 -0.972 RESID 44 (F): CB 38.128 38.128 37.618 0.510 RESID 44 (F): H 8.343 8.343 8.282 0.061 RESID 45 (G): N 107.605 107.605 108.829 -1.224 RESID 45 (G): C 176.400 176.400 175.677 0.723 RESID 45 (G): CA 46.750 46.750 47.504 -0.754 RESID 45 (G): H 8.150 8.150 7.741 0.409 RESID 46 (S): N 117.713 117.713 117.867 -0.154 RESID 46 (S): C 176.130 176.130 176.674 -0.544 RESID 46 (S): CA 61.240 61.240 61.596 -0.356 RESID 46 (S): CB 63.294 63.294 63.003 0.291 RESID 46 (S): H 7.942 7.942 7.935 0.007 RESID 47 (L): N 121.618 121.618 122.556 -0.938 RESID 47 (L): C 178.510 178.510 177.664 0.846 RESID 47 (L): CA 56.760 56.760 57.980 -1.220 RESID 47 (L): CB 41.156 41.156 41.964 -0.808 RESID 47 (L): H 7.910 7.910 7.940 -0.030 RESID 48 (A): N 121.557 121.557 120.184 1.373 RESID 48 (A): C 180.040 180.040 179.876 0.164 RESID 48 (A): CA 54.550 54.550 55.214 -0.664 RESID 48 (A): CB 18.081 18.081 17.989 0.092 RESID 48 (A): H 7.878 7.878 8.245 -0.367 RESID 49 (G): N 106.435 106.435 107.696 -1.261 RESID 49 (G): C 175.740 175.740 176.018 -0.278 RESID 49 (G): CA 46.280 46.280 46.869 -0.589 RESID 49 (G): H 8.085 8.085 8.159 -0.074 RESID 50 (L): N 121.230 121.230 122.651 -1.421 RESID 50 (L): C 178.390 178.390 180.088 -1.698 RESID 50 (L): CA 56.430 56.430 58.540 -2.110 RESID 50 (L): CB 41.661 41.661 41.622 0.039 RESID 50 (L): H 7.770 7.770 8.167 -0.397 RESID 51 (G): N 106.525 106.525 106.586 -0.061 RESID 51 (G): C 174.820 174.820 175.761 -0.941 RESID 51 (G): CA 46.290 46.290 47.105 -0.815 RESID 51 (G): H 8.090 8.090 7.978 0.112 RESID 52 (A): N 122.773 122.773 124.834 -2.061 RESID 52 (A): HA 4.102 4.102 4.061 0.041 RESID 52 (A): C 178.320 178.320 177.510 0.810 RESID 52 (A): CA 53.420 53.420 54.510 -1.090 RESID 52 (A): CB 18.442 18.442 18.930 -0.488 RESID 52 (A): H 7.819 7.819 8.178 -0.359 RESID 53 (Y): N 118.481 118.481 116.438 2.043 RESID 53 (Y): C 176.390 176.390 174.222 2.168 RESID 53 (Y): CA 59.000 59.000 56.975 2.025 RESID 53 (Y): CB 38.344 38.344 38.423 -0.079 RESID 53 (Y): H 7.794 7.794 7.540 0.254 RESID 54 (Q): N 120.770 120.770 119.425 1.345 RESID 54 (Q): CA 56.560 56.560 56.446 0.114 RESID 54 (Q): CB 28.648 28.648 31.620 -2.972 RESID 54 (Q): H 8.033 8.033 8.461 -0.428 RESID 55 (L): N 121.847 121.847 118.774 3.073 RESID 55 (L): HA 4.170 4.170 4.008 0.162 RESID 55 (L): C 177.790 177.790 175.994 1.796 RESID 55 (L): CA 56.010 56.010 55.766 0.244 RESID 55 (L): CB 41.805 41.805 41.695 0.110 RESID 55 (L): H 8.018 8.018 8.810 -0.792 RESID 56 (S): N 113.937 113.937 113.314 0.623 RESID 56 (S): C 174.710 174.710 174.003 0.707 RESID 56 (S): CA 59.050 59.050 60.159 -1.109 RESID 56 (S): CB 63.554 63.554 62.247 1.307 RESID 56 (S): H 7.892 7.892 8.495 -0.603 RESID 57 (Q): N 120.154 120.154 118.286 1.868 RESID 57 (Q): HA 4.243 4.243 4.417 -0.174 RESID 57 (Q): C 175.760 175.760 174.685 1.075 RESID 57 (Q): CA 55.650 55.650 55.803 -0.153 RESID 57 (Q): CB 29.548 29.548 30.484 -0.936 RESID 57 (Q): H 7.625 7.625 7.579 0.046 RESID 58 (D): N 120.090 120.090 122.839 -2.749 RESID 58 (D): CA 52.000 52.000 53.228 -1.228 RESID 58 (D): H 8.000 8.000 8.432 -0.432 RESID 59 (P): C 177.890 177.890 178.880 -0.990 RESID 60 (R): N 117.806 117.806 119.460 -1.654 RESID 60 (R): C 178.330 178.330 178.476 -0.146 RESID 60 (R): CA 58.895 58.895 60.186 -1.291 RESID 60 (R): CB 29.202 29.202 30.191 -0.989 RESID 60 (R): H 8.402 8.402 8.375 0.027 RESID 61 (N): N 116.920 116.920 117.860 -0.940 RESID 61 (N): CA 55.300 55.300 56.833 -1.533 RESID 61 (N): CB 38.067 38.067 38.312 -0.245 RESID 61 (N): H 7.930 7.930 8.206 -0.276 RESID 62 (V): N 120.795 120.795 120.720 0.075 RESID 62 (V): CA 65.927 65.927 66.372 -0.445 RESID 62 (V): CB 30.994 30.994 31.950 -0.956 RESID 62 (V): H 7.783 7.783 7.406 0.377 RESID 63 (W): N 120.550 120.550 120.425 0.125 RESID 63 (W): HA 4.417 4.417 4.205 0.212 RESID 63 (W): C 177.850 177.850 178.519 -0.669 RESID 63 (W): CA 60.130 60.130 62.207 -2.077 RESID 63 (W): CB 29.313 29.313 29.445 -0.133 RESID 63 (W): H 7.760 7.760 7.985 -0.225 RESID 64 (V): N 117.896 117.896 118.234 -0.338 RESID 64 (V): C 179.270 179.270 177.998 1.272 RESID 64 (V): CA 66.530 66.530 67.247 -0.717 RESID 64 (V): CB 31.308 31.308 31.455 -0.147 RESID 64 (V): H 7.905 7.905 8.271 -0.366 RESID 65 (F): N 122.086 122.086 119.478 2.608 RESID 65 (F): HA 4.225 4.225 4.251 -0.026 RESID 65 (F): C 177.760 177.760 177.730 0.030 RESID 65 (F): CA 61.290 61.290 62.626 -1.336 RESID 65 (F): CB 38.560 38.560 39.120 -0.560 RESID 65 (F): H 7.857 7.857 8.131 -0.274 RESID 66 (L): N 121.304 121.304 120.309 0.995 RESID 66 (L): C 179.060 179.060 178.003 1.057 RESID 66 (L): CA 57.800 57.800 56.447 1.353 RESID 66 (L): CB 41.300 41.300 40.661 0.639 RESID 66 (L): H 8.326 8.326 8.547 -0.221 RESID 67 (A): N 120.420 120.420 121.350 -0.930 RESID 67 (A): HA 4.396 4.396 3.948 0.448 RESID 67 (A): C 180.180 180.180 179.406 0.774 RESID 67 (A): CA 54.590 54.590 55.342 -0.752 RESID 67 (A): H 8.283 8.283 8.197 0.086 RESID 68 (T): N 111.152 111.152 115.274 -4.122 RESID 68 (T): C 175.830 175.830 176.621 -0.791 RESID 68 (T): CA 64.159 64.159 66.465 -2.306 RESID 68 (T): CB 69.711 69.711 68.725 0.986 RESID 68 (T): H 7.951 7.951 8.246 -0.295 RESID 69 (S): N 117.883 117.883 114.963 2.920 RESID 69 (S): C 176.000 176.000 177.089 -1.089 RESID 69 (S): CA 60.730 60.730 61.090 -0.360 RESID 69 (S): H 7.839 7.839 8.034 -0.195 RESID 70 (G): N 111.078 111.078 109.968 1.110 RESID 70 (G): C 175.830 175.830 175.508 0.322 RESID 70 (G): CA 46.710 46.710 47.606 -0.896 RESID 70 (G): H 8.269 8.269 7.829 0.440 RESID 71 (T): N 117.727 117.727 115.734 1.993 RESID 71 (T): C 176.110 176.110 176.726 -0.616 RESID 71 (T): CA 66.178 66.178 65.385 0.793 RESID 71 (T): CB 68.630 68.630 69.014 -0.384 RESID 71 (T): H 7.823 7.823 7.994 -0.171 RESID 72 (L): N 121.422 121.422 122.236 -0.814 RESID 72 (L): C 178.620 178.620 178.357 0.263 RESID 72 (L): CA 57.690 57.690 58.350 -0.660 RESID 72 (L): H 7.846 7.846 8.138 -0.292 RESID 73 (A): N 121.160 121.160 118.730 2.430 RESID 73 (A): C 180.440 180.440 179.960 0.480 RESID 73 (A): CA 55.180 55.180 54.015 1.165 RESID 73 (A): CB 17.865 17.865 19.063 -1.198 RESID 73 (A): H 8.050 8.050 8.319 -0.269 RESID 74 (G): N 106.017 106.017 109.499 -3.482 RESID 74 (G): CA 47.010 47.010 46.965 0.045 RESID 74 (G): H 8.132 8.132 7.819 0.313 RESID 75 (I): N 122.030 122.030 120.024 2.006 RESID 75 (I): C 178.530 178.530 176.661 1.869 RESID 75 (I): CA 64.730 64.730 63.732 0.998 RESID 75 (I): CB 37.767 37.767 38.172 -0.405 RESID 75 (I): H 7.930 7.930 8.110 -0.180 RESID 76 (M): N 117.920 117.920 117.095 0.825 RESID 76 (M): CA 57.810 57.810 54.010 3.800 RESID 76 (M): H 8.140 8.140 8.100 0.040 RESID 77 (G): N 109.118 109.118 107.233 1.885 RESID 77 (G): CA 45.771 45.771 44.192 1.579 RESID 77 (G): H 7.920 7.920 8.221 -0.301 RESID 78 (M): N 119.220 119.220 120.397 -1.177 RESID 78 (M): CA 55.810 55.810 56.204 -0.394 RESID 78 (M): H 7.950 7.950 8.245 -0.295 RESID 79 (R): N 120.090 120.090 125.927 -5.837 RESID 79 (R): CA 52.000 52.000 56.253 -4.253 RESID 79 (R): H 8.000 8.000 8.596 -0.596 RESID 81 (Y): C 176.310 176.310 175.217 1.093 RESID 82 (H): N 118.270 118.270 124.738 -6.468 RESID 82 (H): C 174.940 174.940 175.288 -0.348 RESID 82 (H): CA 55.850 55.850 57.236 -1.386 RESID 82 (H): H 8.130 8.130 8.175 -0.045 RESID 83 (S): N 115.818 115.818 113.662 2.156 RESID 83 (S): C 175.470 175.470 172.915 2.555 RESID 83 (S): CA 59.430 59.430 58.691 0.738 RESID 83 (S): CB 63.870 63.870 63.520 0.350 RESID 83 (S): H 8.007 8.007 8.754 -0.747 RESID 84 (G): N 110.518 110.518 109.484 1.034 RESID 84 (G): C 174.740 174.740 173.611 1.129 RESID 84 (G): CA 45.930 45.930 45.777 0.153 RESID 84 (G): H 8.099 8.099 8.098 0.001 RESID 85 (K): N 120.088 120.088 124.048 -3.960 RESID 85 (K): CA 56.443 56.443 57.034 -0.591 RESID 85 (K): CB 32.359 32.359 32.698 -0.339 RESID 85 (K): H 7.810 7.810 8.251 -0.441 RESID 86 (F): N 118.766 118.766 116.976 1.790 RESID 86 (F): CA 57.810 57.810 58.548 -0.738 RESID 86 (F): CB 39.281 39.281 38.301 0.980 RESID 86 (F): H 7.911 7.911 8.345 -0.434 RESID 87 (M): N 120.600 120.600 118.026 2.574 RESID 87 (M): CA 53.150 53.150 56.646 -3.496 RESID 87 (M): H 7.670 7.670 7.982 -0.312 RESID 88 (P): C 176.820 176.820 176.467 0.353 RESID 89 (A): N 124.300 124.300 127.827 -3.527 RESID 89 (A): C 179.480 179.480 176.693 2.787 RESID 89 (A): CA 53.390 53.390 53.597 -0.207 RESID 89 (A): CB 18.802 18.802 17.894 0.908 RESID 89 (A): H 8.302 8.302 8.245 0.057 RESID 90 (G): N 107.011 107.011 105.861 1.150 RESID 90 (G): C 174.920 174.920 174.578 0.342 RESID 90 (G): CA 45.880 45.880 44.728 1.152 RESID 90 (G): H 8.341 8.341 8.041 0.300 RESID 91 (L): N 120.873 120.873 125.572 -4.699 RESID 91 (L): C 177.250 177.250 178.199 -0.949 RESID 91 (L): CA 56.100 56.100 58.440 -2.340 RESID 91 (L): CB 42.094 42.094 42.227 -0.133 RESID 91 (L): H 7.732 7.732 8.601 -0.869 RESID 92 (I): N 118.245 118.245 116.262 1.983 RESID 92 (I): C 177.130 177.130 177.415 -0.285 RESID 92 (I): CA 60.914 60.914 64.575 -3.661 RESID 92 (I): CB 38.128 38.128 36.619 1.509 RESID 92 (I): H 7.668 7.668 7.949 -0.281 RESID 93 (A): N 127.523 127.523 123.422 4.101 RESID 93 (A): C 179.370 179.370 179.953 -0.583 RESID 93 (A): CA 52.838 52.838 55.266 -2.428 RESID 93 (A): CB 19.019 19.019 17.323 1.696 RESID 93 (A): H 8.110 8.110 8.359 -0.249 RESID 94 (G): N 109.013 109.013 107.328 1.685 RESID 94 (G): C 175.290 175.290 175.882 -0.592 RESID 94 (G): CA 45.420 45.420 47.035 -1.615 RESID 94 (G): H 8.180 8.180 8.039 0.141 RESID 95 (A): N 123.130 123.130 124.703 -1.573 RESID 95 (A): C 180.040 180.040 179.689 0.351 RESID 95 (A): H 8.230 8.230 8.503 -0.273 RESID 96 (S): N 114.606 114.606 114.208 0.398 RESID 96 (S): C 176.140 176.140 176.711 -0.571 RESID 96 (S): H 7.915 7.915 7.892 0.023 RESID 97 (L): N 122.651 122.651 122.865 -0.214 RESID 97 (L): C 179.140 179.140 178.406 0.734 RESID 97 (L): H 8.066 8.066 7.859 0.207 RESID 99 (M): N 118.381 118.381 118.825 -0.444 RESID 99 (M): C 178.830 178.830 178.671 0.159 RESID 99 (M): CA 58.730 58.730 59.195 -0.465 RESID 99 (M): H 7.682 7.682 8.432 -0.750 RESID 100 (V): N 118.713 118.713 119.401 -0.688 RESID 100 (V): C 177.930 177.930 177.497 0.433 RESID 100 (V): CA 66.230 66.230 66.131 0.099 RESID 100 (V): H 7.821 7.821 8.134 -0.313 RESID 101 (A): N 122.160 122.160 122.311 -0.151 RESID 101 (A): C 180.470 180.470 179.364 1.106 RESID 101 (A): CA 55.340 55.340 55.569 -0.229 RESID 101 (A): H 8.110 8.110 7.984 0.126 RESID 102 (K): N 120.260 120.260 118.556 1.704 RESID 102 (K): C 177.490 177.490 178.856 -1.366 RESID 102 (K): CA 57.490 57.490 59.403 -1.913 RESID 102 (K): H 7.870 7.870 7.989 -0.119 RESID 103 (V): N 120.410 120.410 117.246 3.164 RESID 103 (V): C 176.240 176.240 177.947 -1.707 RESID 103 (V): CA 65.720 65.720 65.067 0.653 RESID 103 (V): H 7.990 7.990 7.852 0.138 RESID 104 (G): N 108.926 108.926 106.973 1.953 RESID 104 (G): C 175.150 175.150 174.996 0.154 RESID 104 (G): CA 47.650 47.650 45.517 2.132 RESID 104 (G): H 8.477 8.477 7.718 0.759 RESID 105 (V): N 119.350 119.350 120.248 -0.898 RESID 105 (V): C 178.390 178.390 175.648 2.742 RESID 105 (V): CA 66.140 66.140 62.657 3.483 RESID 105 (V): H 8.310 8.310 7.838 0.472 RESID 106 (S): N 115.964 115.964 120.012 -4.048 RESID 106 (S): C 177.250 177.250 173.442 3.808 RESID 106 (S): CA 61.130 61.130 58.586 2.544 RESID 106 (S): H 7.815 7.815 8.484 -0.669 RESID 107 (M): N 120.190 120.190 125.287 -5.097 RESID 107 (M): C 177.190 177.190 176.436 0.754 RESID 107 (M): CA 57.450 57.450 54.436 3.014 RESID 107 (M): H 7.820 7.820 8.586 -0.766 RESID 108 (F): N 117.325 117.325 121.011 -3.686 RESID 108 (F): C 175.740 175.740 176.185 -0.445 RESID 108 (F): CA 58.870 58.870 59.502 -0.632 RESID 108 (F): H 7.735 7.735 8.891 -1.156 RESID 109 (N): N 118.878 118.878 116.271 2.607 RESID 109 (N): C 174.830 174.830 174.294 0.536 RESID 109 (N): CA 53.060 53.060 53.774 -0.714 RESID 109 (N): CB 39.065 39.065 38.596 0.469 RESID 109 (N): H 7.907 7.907 8.335 -0.428 RESID 110 (R): N 122.870 122.870 118.338 4.532 RESID 110 (R): CA 54.150 54.150 56.157 -2.006 RESID 110 (R): H 7.894 7.894 8.518 -0.624 RESID 111 (P): C 176.590 176.590 176.870 -0.280 N HA C CA CB H RESID 3 (D): 1.470 -0.627 2.423 0.769 -1.648 -0.362 RESID 4 (T): -1.008 0.549 1.387 0.383 0.055 -0.175 RESID 5 (S): -0.157 -0.175 0.874 0.705 2.015 -0.421 RESID 6 (S): 0.547 0.080 0.345 -1.571 0.430 -0.498 RESID 7 (V): 8.211 ----- 1.561 0.407 -1.246 0.260 RESID 8 (V): 5.014 ----- ----- 0.911 ----- 0.199 RESID 9 (P): ----- ----- 0.861 1.339 ----- ----- RESID 10 (L): -1.070 ----- 0.187 -0.947 0.343 -0.811 RESID 11 (H): -0.469 0.368 -3.092 -2.545 -1.500 -0.050 RESID 12 (W): ----- ----- -1.224 ----- ----- ----- RESID 13 (F): 1.083 0.191 -0.523 -1.894 -0.531 -0.939 RESID 14 (G): 0.927 ----- 0.214 -0.493 ----- -0.536 RESID 15 (F): -1.167 0.104 -0.358 -0.708 -0.201 -0.195 RESID 16 (G): 0.676 ----- -0.913 0.115 ----- -0.793 RESID 17 (Y): -1.895 ----- 0.107 0.070 -0.092 0.017 RESID 18 (A): 0.616 0.001 -0.608 0.046 -0.233 -0.372 RESID 19 (A): -0.646 ----- ----- 0.323 -0.673 -0.290 RESID 20 (L): -1.105 ----- ----- -6.056 ----- 0.245 RESID 21 (V): 1.501 ----- 0.842 -0.613 0.589 0.064 RESID 22 (A): 1.012 0.253 0.212 -0.878 0.436 -0.260 RESID 23 (S): -1.063 -0.081 -1.078 -0.982 0.618 -0.398 RESID 24 (G): 0.650 ----- 0.676 -0.308 ----- -0.276 RESID 25 (G): -0.814 ----- -0.630 -0.538 ----- 0.473 RESID 26 (I): -2.997 ----- -0.890 -1.322 -0.275 0.013 RESID 27 (I): 0.662 ----- 0.209 -1.137 -0.101 -0.674 RESID 28 (G): 0.036 ----- 0.087 0.435 ----- 0.534 RESID 29 (Y): -2.613 ----- -0.534 -0.269 -0.141 -0.344 RESID 30 (V): 3.328 ----- 0.846 0.541 -0.616 -0.490 RESID 31 (K): 3.325 ----- 2.101 -0.409 0.391 0.376 RESID 32 (A): 1.604 -0.151 2.631 1.315 -1.409 0.185 RESID 33 (G): -0.991 ----- 0.777 1.021 ----- -0.381 RESID 34 (S): -2.509 -0.114 -0.444 0.762 0.016 0.051 RESID 35 (V): -4.484 ----- ----- -1.010 -0.208 -0.513 RESID 37 (S): -1.450 ----- ----- -0.624 0.073 -0.262 RESID 38 (L): 2.548 ----- -2.074 -0.651 0.287 0.480 RESID 39 (A): 0.469 ----- ----- -0.486 ----- 0.420 RESID 40 (A): 0.589 ----- 0.202 0.146 -0.381 -0.189 RESID 41 (G): -2.852 ----- -1.146 -0.018 ----- 0.122 RESID 42 (L): 0.056 ----- ----- -0.567 0.028 0.024 RESID 43 (L): -0.819 ----- 0.356 -0.587 0.391 -0.044 RESID 44 (F): 0.661 0.037 0.344 -0.972 0.510 0.061 RESID 45 (G): -1.224 ----- 0.723 -0.754 ----- 0.409 RESID 46 (S): -0.154 ----- -0.544 -0.356 0.291 0.007 RESID 47 (L): -0.938 ----- 0.846 -1.220 -0.808 -0.030 RESID 48 (A): 1.373 ----- 0.164 -0.664 0.092 -0.367 RESID 49 (G): -1.261 ----- -0.278 -0.589 ----- -0.074 RESID 50 (L): -1.421 ----- -1.698 -2.110 0.039 -0.397 RESID 51 (G): -0.061 ----- -0.941 -0.815 ----- 0.112 RESID 52 (A): -2.061 0.041 0.810 -1.090 -0.488 -0.359 RESID 53 (Y): 2.043 ----- 2.168 2.025 -0.079 0.254 RESID 54 (Q): 1.345 ----- ----- 0.114 -2.972 -0.428 RESID 55 (L): 3.073 0.162 1.796 0.244 0.110 -0.792 RESID 56 (S): 0.623 ----- 0.707 -1.109 1.307 -0.603 RESID 57 (Q): 1.868 -0.174 1.075 -0.153 -0.936 0.046 RESID 58 (D): -2.749 ----- ----- -1.228 ----- -0.432 RESID 59 (P): ----- ----- -0.990 ----- ----- ----- RESID 60 (R): -1.654 ----- -0.146 -1.291 -0.989 0.027 RESID 61 (N): -0.940 ----- ----- -1.533 -0.245 -0.276 RESID 62 (V): 0.075 ----- ----- -0.445 -0.956 0.377 RESID 63 (W): 0.125 0.212 -0.669 -2.077 -0.133 -0.225 RESID 64 (V): -0.338 ----- 1.272 -0.717 -0.147 -0.366 RESID 65 (F): 2.608 -0.026 0.030 -1.336 -0.560 -0.274 RESID 66 (L): 0.995 ----- 1.057 1.353 0.639 -0.221 RESID 67 (A): -0.930 0.448 0.774 -0.752 ----- 0.086 RESID 68 (T): -4.122 ----- -0.791 -2.306 0.986 -0.295 RESID 69 (S): 2.920 ----- -1.089 -0.360 ----- -0.195 RESID 70 (G): 1.110 ----- 0.322 -0.896 ----- 0.440 RESID 71 (T): 1.993 ----- -0.616 0.793 -0.384 -0.171 RESID 72 (L): -0.814 ----- 0.263 -0.660 ----- -0.292 RESID 73 (A): 2.430 ----- 0.480 1.165 -1.198 -0.269 RESID 74 (G): -3.482 ----- ----- 0.045 ----- 0.313 RESID 75 (I): 2.006 ----- 1.869 0.998 -0.405 -0.180 RESID 76 (M): 0.825 ----- ----- 3.800 ----- 0.040 RESID 77 (G): 1.885 ----- ----- 1.579 ----- -0.301 RESID 78 (M): -1.177 ----- ----- -0.394 ----- -0.295 RESID 79 (R): -5.837 ----- ----- -4.253 ----- -0.596 RESID 81 (Y): ----- ----- 1.093 ----- ----- ----- RESID 82 (H): -6.468 ----- -0.348 -1.386 ----- -0.045 RESID 83 (S): 2.156 ----- 2.555 0.738 0.350 -0.747 RESID 84 (G): 1.034 ----- 1.129 0.153 ----- 0.001 RESID 85 (K): -3.960 ----- ----- -0.591 -0.339 -0.441 RESID 86 (F): 1.790 ----- ----- -0.738 0.980 -0.434 RESID 87 (M): 2.574 ----- ----- -3.496 ----- -0.312 RESID 88 (P): ----- ----- 0.353 ----- ----- ----- RESID 89 (A): -3.527 ----- 2.787 -0.207 0.908 0.057 RESID 90 (G): 1.150 ----- 0.342 1.152 ----- 0.300 RESID 91 (L): -4.699 ----- -0.949 -2.340 -0.133 -0.869 RESID 92 (I): 1.983 ----- -0.285 -3.661 1.509 -0.281 RESID 93 (A): 4.101 ----- -0.583 -2.428 1.696 -0.249 RESID 94 (G): 1.685 ----- -0.592 -1.615 ----- 0.141 RESID 95 (A): -1.573 ----- 0.351 ----- ----- -0.273 RESID 96 (S): 0.398 ----- -0.571 ----- ----- 0.023 RESID 97 (L): -0.214 ----- 0.734 ----- ----- 0.207 RESID 99 (M): -0.444 ----- 0.159 -0.465 ----- -0.750 RESID 100 (V): -0.688 ----- 0.433 0.099 ----- -0.313 RESID 101 (A): -0.151 ----- 1.106 -0.229 ----- 0.126 RESID 102 (K): 1.704 ----- -1.366 -1.913 ----- -0.119 RESID 103 (V): 3.164 ----- -1.707 0.653 ----- 0.138 RESID 104 (G): 1.953 ----- 0.154 2.132 ----- 0.759 RESID 105 (V): -0.898 ----- 2.742 3.483 ----- 0.472 RESID 106 (S): -4.048 ----- 3.808 2.544 ----- -0.669 RESID 107 (M): -5.097 ----- 0.754 3.014 ----- -0.766 RESID 108 (F): -3.686 ----- -0.445 -0.632 ----- -1.156 RESID 109 (N): 2.607 ----- 0.536 -0.714 0.469 -0.428 RESID 110 (R): 4.532 ----- ----- -2.006 ----- -0.624 RESID 111 (P): ----- ----- -0.280 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 100 Average Difference: -0.004 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 35 Average Difference: -0.118 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 87 Average Difference: -0.279 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 98 Average Difference: 0.405 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 58 Average Difference: 0.077 +/- 0.847 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 100 Average Difference: 0.173 +/- 0.370 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 173.348 2.822 RESID 3 (D): N 120.369 120.369 120.796 -0.427 RESID 3 (D): HA 4.150 4.150 4.899 -0.749 RESID 3 (D): C 176.980 176.980 175.051 1.929 RESID 3 (D): CA 54.837 54.837 53.940 0.897 RESID 3 (D): CB 40.796 40.796 42.380 -1.584 RESID 3 (D): H 8.275 8.275 8.512 -0.237 RESID 4 (T): N 114.220 114.220 113.908 0.312 RESID 4 (T): HA 4.636 4.636 4.012 0.624 RESID 4 (T): C 175.530 175.530 173.653 1.877 RESID 4 (T): CA 62.790 62.790 62.324 0.466 RESID 4 (T): CB 69.134 69.134 69.259 -0.125 RESID 4 (T): H 7.990 7.990 8.079 -0.089 RESID 5 (S): N 117.664 117.664 116.408 1.256 RESID 5 (S): HA 4.296 4.296 4.610 -0.314 RESID 5 (S): C 175.200 175.200 174.630 0.570 RESID 5 (S): CA 59.443 59.443 58.159 1.284 RESID 5 (S): CB 63.438 63.438 63.982 -0.544 RESID 5 (S): H 8.255 8.255 8.281 -0.026 RESID 6 (S): N 117.093 117.093 123.501 -6.408 RESID 6 (S): HA 4.317 4.317 4.537 -0.220 RESID 6 (S): C 174.770 174.770 173.694 1.076 RESID 6 (S): CA 58.737 58.737 58.178 0.559 RESID 6 (S): CB 63.656 63.656 61.912 1.744 RESID 6 (S): H 8.050 8.050 9.128 -1.078 RESID 7 (V): N 119.995 119.995 120.813 -0.818 RESID 7 (V): C 176.150 176.150 174.300 1.850 RESID 7 (V): CA 62.743 62.743 63.375 -0.632 RESID 7 (V): CB 32.215 32.215 30.982 1.233 RESID 7 (V): H 7.775 7.775 8.681 -0.906 RESID 8 (V): N 121.090 121.090 119.968 1.122 RESID 8 (V): CA 60.910 60.910 59.293 1.617 RESID 8 (V): H 7.730 7.730 7.510 0.220 RESID 9 (P): C 178.410 178.410 177.499 0.911 RESID 9 (P): CA 63.510 63.510 62.136 1.374 RESID 10 (L): N 121.410 121.410 122.769 -1.359 RESID 10 (L): C 178.910 178.910 178.955 -0.045 RESID 10 (L): CA 56.850 56.850 59.987 -3.137 RESID 10 (L): CB 41.445 41.445 41.318 0.127 RESID 10 (L): H 7.930 7.930 8.608 -0.678 RESID 11 (H): N 116.900 116.900 117.096 -0.196 RESID 11 (H): HA 4.631 4.631 4.373 0.258 RESID 11 (H): C 174.990 174.990 178.034 -3.044 RESID 11 (H): CA 57.000 57.000 60.614 -3.614 RESID 11 (H): CB 27.960 27.960 29.353 -1.393 RESID 11 (H): H 8.384 8.384 8.486 -0.102 RESID 12 (W): C 177.660 177.660 179.087 -1.427 RESID 13 (F): N 119.238 119.238 119.723 -0.485 RESID 13 (F): HA 4.288 4.288 4.128 0.160 RESID 13 (F): C 177.410 177.410 178.180 -0.770 RESID 13 (F): CA 60.698 60.698 62.914 -2.216 RESID 13 (F): CB 38.344 38.344 38.440 -0.096 RESID 13 (F): H 7.883 7.883 9.444 -1.561 RESID 14 (G): N 107.209 107.209 106.118 1.091 RESID 14 (G): C 176.220 176.220 175.933 0.287 RESID 14 (G): CA 47.080 47.080 47.313 -0.233 RESID 14 (G): H 7.911 7.911 8.475 -0.564 RESID 15 (F): N 121.880 121.880 123.249 -1.369 RESID 15 (F): HA 4.413 4.413 4.317 0.096 RESID 15 (F): C 177.840 177.840 177.887 -0.047 RESID 15 (F): CA 60.090 60.090 60.651 -0.561 RESID 15 (F): CB 38.849 38.849 39.088 -0.239 RESID 15 (F): H 7.900 7.900 8.392 -0.492 RESID 16 (G): N 107.640 107.640 107.510 0.130 RESID 16 (G): C 174.910 174.910 175.757 -0.847 RESID 16 (G): CA 47.330 47.330 47.168 0.162 RESID 16 (G): H 8.320 8.320 8.789 -0.469 RESID 17 (Y): N 121.804 121.804 123.363 -1.559 RESID 17 (Y): C 177.120 177.120 177.289 -0.169 RESID 17 (Y): CA 61.670 61.670 61.235 0.435 RESID 17 (Y): CB 38.401 38.401 38.400 0.001 RESID 17 (Y): H 8.365 8.365 8.230 0.135 RESID 18 (A): N 120.785 120.785 120.164 0.621 RESID 18 (A): HA 3.883 3.883 3.879 0.004 RESID 18 (A): C 178.790 178.790 179.215 -0.425 RESID 18 (A): CA 55.040 55.040 55.013 0.027 RESID 18 (A): CB 17.721 17.721 17.863 -0.142 RESID 18 (A): H 7.949 7.949 8.262 -0.313 RESID 19 (A): N 120.210 120.210 120.654 -0.444 RESID 19 (A): CA 54.850 54.850 54.328 0.522 RESID 19 (A): CB 17.721 17.721 18.156 -0.435 RESID 19 (A): H 7.870 7.870 7.768 0.102 RESID 20 (L): N 120.090 120.090 120.842 -0.752 RESID 20 (L): CA 52.000 52.000 58.416 -6.416 RESID 20 (L): H 8.000 8.000 7.704 0.296 RESID 21 (V): N 118.299 118.299 117.744 0.555 RESID 21 (V): C 178.920 178.920 177.814 1.106 RESID 21 (V): CA 65.620 65.620 65.619 0.001 RESID 21 (V): CB 31.277 31.277 30.356 0.921 RESID 21 (V): H 7.947 7.947 7.896 0.051 RESID 22 (A): N 122.600 122.600 121.638 0.962 RESID 22 (A): HA 4.173 4.173 3.943 0.230 RESID 22 (A): C 179.540 179.540 179.609 -0.069 RESID 22 (A): CA 54.208 54.208 55.162 -0.954 RESID 22 (A): CB 18.442 18.442 18.079 0.363 RESID 22 (A): H 7.819 7.819 8.068 -0.249 RESID 23 (S): N 113.502 113.502 114.934 -1.432 RESID 23 (S): HA 4.015 4.015 3.978 0.037 RESID 23 (S): C 175.890 175.890 177.052 -1.162 RESID 23 (S): CA 60.490 60.490 62.253 -1.763 RESID 23 (S): CB 63.510 63.510 62.931 0.579 RESID 23 (S): H 7.826 7.826 8.303 -0.477 RESID 24 (G): N 109.939 109.939 108.495 1.444 RESID 24 (G): C 176.180 176.180 175.363 0.817 RESID 24 (G): CA 46.650 46.650 46.830 -0.180 RESID 24 (G): H 7.985 7.985 8.542 -0.557 RESID 25 (G): N 109.396 109.396 109.976 -0.580 RESID 25 (G): C 175.330 175.330 175.522 -0.192 RESID 25 (G): CA 46.170 46.170 46.500 -0.330 RESID 25 (G): H 8.235 8.235 7.727 0.508 RESID 26 (I): N 120.211 120.211 122.829 -2.618 RESID 26 (I): C 177.400 177.400 177.825 -0.425 RESID 26 (I): CA 63.830 63.830 64.713 -0.882 RESID 26 (I): CB 37.839 37.839 38.414 -0.575 RESID 26 (I): H 7.998 7.998 8.018 -0.020 RESID 27 (I): N 120.051 120.051 118.700 1.351 RESID 27 (I): C 177.900 177.900 177.956 -0.056 RESID 27 (I): CA 63.850 63.850 63.866 -0.016 RESID 27 (I): CB 36.830 36.830 35.717 1.113 RESID 27 (I): H 7.998 7.998 8.666 -0.668 RESID 28 (G): N 107.531 107.531 107.880 -0.349 RESID 28 (G): C 176.120 176.120 176.459 -0.339 RESID 28 (G): CA 46.800 46.800 46.556 0.244 RESID 28 (G): H 7.983 7.983 7.522 0.461 RESID 29 (Y): N 120.900 120.900 122.340 -1.440 RESID 29 (Y): C 176.530 176.530 177.588 -1.058 RESID 29 (Y): CA 60.730 60.730 61.175 -0.445 RESID 29 (Y): CB 38.488 38.488 38.774 -0.286 RESID 29 (Y): H 7.726 7.726 8.074 -0.348 RESID 30 (V): N 117.958 117.958 115.190 2.768 RESID 30 (V): C 177.600 177.600 176.517 1.083 RESID 30 (V): CA 64.375 64.375 64.640 -0.265 RESID 30 (V): CB 31.421 31.421 32.503 -1.082 RESID 30 (V): H 7.849 7.849 8.424 -0.575 RESID 31 (K): N 120.116 120.116 117.402 2.714 RESID 31 (K): C 177.090 177.090 174.980 2.110 RESID 31 (K): CA 57.770 57.770 58.379 -0.609 RESID 31 (K): CB 32.215 32.215 31.376 0.839 RESID 31 (K): H 8.072 8.072 7.697 0.375 RESID 32 (A): N 122.082 122.082 121.205 0.877 RESID 32 (A): HA 4.241 4.241 4.371 -0.130 RESID 32 (A): C 178.780 178.780 177.164 1.616 RESID 32 (A): CA 53.260 53.260 52.341 0.919 RESID 32 (A): CB 18.730 18.730 19.138 -0.408 RESID 32 (A): H 7.786 7.786 7.727 0.059 RESID 33 (G): N 106.746 106.746 107.816 -1.070 RESID 33 (G): C 174.790 174.790 174.564 0.226 RESID 33 (G): CA 45.820 45.820 45.241 0.579 RESID 33 (G): H 7.964 7.964 8.472 -0.508 RESID 34 (S): N 115.541 115.541 114.456 1.085 RESID 34 (S): HA 4.491 4.491 4.927 -0.436 RESID 34 (S): C 174.920 174.920 174.301 0.619 RESID 34 (S): CA 58.730 58.730 58.178 0.552 RESID 34 (S): CB 63.798 63.798 65.076 -1.278 RESID 34 (S): H 8.049 8.049 8.051 -0.002 RESID 35 (V): N 121.887 121.887 118.202 3.685 RESID 35 (V): CA 65.330 65.330 63.406 1.924 RESID 35 (V): CB 29.330 29.330 31.884 -2.554 RESID 35 (V): H 8.332 8.332 8.356 -0.024 RESID 37 (S): N 113.762 113.762 114.985 -1.223 RESID 37 (S): CA 61.130 61.130 61.334 -0.204 RESID 37 (S): CB 62.789 62.789 63.117 -0.328 RESID 37 (S): H 7.924 7.924 7.923 0.001 RESID 38 (L): N 124.450 124.450 121.801 2.649 RESID 38 (L): C 176.440 176.440 178.109 -1.669 RESID 38 (L): CA 57.360 57.360 57.850 -0.490 RESID 38 (L): CB 41.805 41.805 41.903 -0.098 RESID 38 (L): H 8.108 8.108 7.994 0.114 RESID 39 (A): N 121.290 121.290 120.126 1.164 RESID 39 (A): CA 54.610 54.610 55.005 -0.395 RESID 39 (A): H 8.250 8.250 7.919 0.331 RESID 40 (A): N 120.070 120.070 119.636 0.434 RESID 40 (A): C 179.910 179.910 179.787 0.123 RESID 40 (A): CA 55.110 55.110 54.701 0.409 RESID 40 (A): CB 18.081 18.081 18.389 -0.308 RESID 40 (A): H 8.145 8.145 8.037 0.108 RESID 41 (G): N 104.977 104.977 107.688 -2.711 RESID 41 (G): C 174.870 174.870 175.611 -0.741 RESID 41 (G): CA 46.925 46.925 46.576 0.349 RESID 41 (G): H 8.103 8.103 7.999 0.104 RESID 42 (L): N 122.431 122.431 122.456 -0.025 RESID 42 (L): CA 57.330 57.330 57.401 -0.071 RESID 42 (L): CB 41.805 41.805 42.148 -0.343 RESID 42 (L): H 7.796 7.796 7.866 -0.070 RESID 43 (L): N 119.483 119.483 120.395 -0.912 RESID 43 (L): C 179.910 179.910 178.685 1.225 RESID 43 (L): CA 57.770 57.770 58.277 -0.507 RESID 43 (L): CB 41.372 41.372 41.946 -0.573 RESID 43 (L): H 7.862 7.862 8.076 -0.214 RESID 44 (F): N 117.117 117.117 118.437 -1.320 RESID 44 (F): HA 4.371 4.371 4.338 0.033 RESID 44 (F): C 178.530 178.530 177.609 0.921 RESID 44 (F): CA 60.150 60.150 60.906 -0.755 RESID 44 (F): CB 38.128 38.128 38.637 -0.509 RESID 44 (F): H 8.343 8.343 8.341 0.002 RESID 45 (G): N 107.605 107.605 107.583 0.022 RESID 45 (G): C 176.400 176.400 175.580 0.820 RESID 45 (G): CA 46.750 46.750 47.297 -0.547 RESID 45 (G): H 8.150 8.150 8.077 0.073 RESID 46 (S): N 117.713 117.713 118.517 -0.804 RESID 46 (S): C 176.130 176.130 176.727 -0.597 RESID 46 (S): CA 61.240 61.240 61.320 -0.080 RESID 46 (S): CB 63.294 63.294 63.153 0.141 RESID 46 (S): H 7.942 7.942 8.035 -0.093 RESID 47 (L): N 121.618 121.618 122.876 -1.258 RESID 47 (L): C 178.510 178.510 177.376 1.134 RESID 47 (L): CA 56.760 56.760 58.149 -1.389 RESID 47 (L): CB 41.156 41.156 41.925 -0.769 RESID 47 (L): H 7.910 7.910 7.952 -0.043 RESID 48 (A): N 121.557 121.557 120.353 1.204 RESID 48 (A): C 180.040 180.040 179.625 0.415 RESID 48 (A): CA 54.550 54.550 54.786 -0.236 RESID 48 (A): CB 18.081 18.081 17.993 0.088 RESID 48 (A): H 7.878 7.878 7.669 0.209 RESID 49 (G): N 106.435 106.435 107.676 -1.241 RESID 49 (G): C 175.740 175.740 176.508 -0.768 RESID 49 (G): CA 46.280 46.280 47.142 -0.862 RESID 49 (G): H 8.085 8.085 8.341 -0.256 RESID 50 (L): N 121.230 121.230 122.335 -1.105 RESID 50 (L): C 178.390 178.390 179.850 -1.460 RESID 50 (L): CA 56.430 56.430 57.427 -0.997 RESID 50 (L): CB 41.661 41.661 41.689 -0.028 RESID 50 (L): H 7.770 7.770 8.383 -0.613 RESID 51 (G): N 106.525 106.525 106.389 0.136 RESID 51 (G): C 174.820 174.820 175.845 -1.025 RESID 51 (G): CA 46.290 46.290 46.969 -0.679 RESID 51 (G): H 8.090 8.090 7.754 0.336 RESID 52 (A): N 122.773 122.773 124.847 -2.074 RESID 52 (A): HA 4.102 4.102 3.827 0.275 RESID 52 (A): C 178.320 178.320 176.926 1.394 RESID 52 (A): CA 53.420 53.420 54.273 -0.853 RESID 52 (A): CB 18.442 18.442 18.864 -0.422 RESID 52 (A): H 7.819 7.819 8.216 -0.397 RESID 53 (Y): N 118.481 118.481 117.298 1.183 RESID 53 (Y): C 176.390 176.390 174.356 2.034 RESID 53 (Y): CA 59.000 59.000 56.737 2.263 RESID 53 (Y): CB 38.344 38.344 37.170 1.174 RESID 53 (Y): H 7.794 7.794 7.331 0.463 RESID 54 (Q): N 120.770 120.770 117.914 2.856 RESID 54 (Q): CA 56.560 56.560 57.021 -0.461 RESID 54 (Q): CB 28.648 28.648 30.394 -1.746 RESID 54 (Q): H 8.033 8.033 8.070 -0.037 RESID 55 (L): N 121.847 121.847 117.019 4.828 RESID 55 (L): HA 4.170 4.170 4.657 -0.487 RESID 55 (L): C 177.790 177.790 174.864 2.926 RESID 55 (L): CA 56.010 56.010 54.885 1.125 RESID 55 (L): CB 41.805 41.805 43.901 -2.096 RESID 55 (L): H 8.018 8.018 8.156 -0.138 RESID 56 (S): N 113.937 113.937 114.027 -0.090 RESID 56 (S): C 174.710 174.710 173.124 1.586 RESID 56 (S): CA 59.050 59.050 60.009 -0.959 RESID 56 (S): CB 63.554 63.554 62.644 0.910 RESID 56 (S): H 7.892 7.892 8.245 -0.353 RESID 57 (Q): N 120.154 120.154 117.310 2.844 RESID 57 (Q): HA 4.243 4.243 4.302 -0.059 RESID 57 (Q): C 175.760 175.760 173.501 2.259 RESID 57 (Q): CA 55.650 55.650 55.602 0.048 RESID 57 (Q): CB 29.548 29.548 29.641 -0.093 RESID 57 (Q): H 7.625 7.625 7.786 -0.161 RESID 58 (D): N 120.090 120.090 121.186 -1.096 RESID 58 (D): CA 52.000 52.000 54.672 -2.672 RESID 58 (D): H 8.000 8.000 8.334 -0.334 RESID 59 (P): C 177.890 177.890 178.630 -0.740 RESID 60 (R): N 117.806 117.806 119.082 -1.276 RESID 60 (R): C 178.330 178.330 178.225 0.105 RESID 60 (R): CA 58.895 58.895 59.992 -1.097 RESID 60 (R): CB 29.202 29.202 29.889 -0.687 RESID 60 (R): H 8.402 8.402 8.434 -0.032 RESID 61 (N): N 116.920 116.920 117.216 -0.296 RESID 61 (N): CA 55.300 55.300 56.055 -0.755 RESID 61 (N): CB 38.067 38.067 37.878 0.189 RESID 61 (N): H 7.930 7.930 8.302 -0.372 RESID 62 (V): N 120.795 120.795 117.447 3.348 RESID 62 (V): CA 65.927 65.927 65.961 -0.034 RESID 62 (V): CB 30.994 30.994 31.360 -0.366 RESID 62 (V): H 7.783 7.783 7.499 0.284 RESID 63 (W): N 120.550 120.550 121.746 -1.196 RESID 63 (W): HA 4.417 4.417 4.243 0.174 RESID 63 (W): C 177.850 177.850 178.367 -0.517 RESID 63 (W): CA 60.130 60.130 62.339 -2.209 RESID 63 (W): CB 29.313 29.313 29.523 -0.210 RESID 63 (W): H 7.760 7.760 7.793 -0.033 RESID 64 (V): N 117.896 117.896 117.775 0.121 RESID 64 (V): C 179.270 179.270 178.367 0.903 RESID 64 (V): CA 66.530 66.530 67.386 -0.856 RESID 64 (V): CB 31.308 31.308 31.439 -0.131 RESID 64 (V): H 7.905 7.905 8.411 -0.506 RESID 65 (F): N 122.086 122.086 118.705 3.381 RESID 65 (F): HA 4.225 4.225 4.302 -0.077 RESID 65 (F): C 177.760 177.760 177.708 0.052 RESID 65 (F): CA 61.290 61.290 62.110 -0.820 RESID 65 (F): CB 38.560 38.560 38.733 -0.172 RESID 65 (F): H 7.857 7.857 7.513 0.344 RESID 66 (L): N 121.304 121.304 122.096 -0.792 RESID 66 (L): C 179.060 179.060 177.585 1.475 RESID 66 (L): CA 57.800 57.800 58.036 -0.236 RESID 66 (L): CB 41.300 41.300 41.598 -0.298 RESID 66 (L): H 8.326 8.326 8.388 -0.062 RESID 67 (A): N 120.420 120.420 119.073 1.347 RESID 67 (A): HA 4.396 4.396 3.863 0.533 RESID 67 (A): C 180.180 180.180 179.617 0.563 RESID 67 (A): CA 54.590 54.590 54.807 -0.217 RESID 67 (A): H 8.283 8.283 7.870 0.413 RESID 68 (T): N 111.152 111.152 116.528 -5.376 RESID 68 (T): C 175.830 175.830 176.768 -0.938 RESID 68 (T): CA 64.159 64.159 67.019 -2.860 RESID 68 (T): CB 69.711 69.711 68.545 1.166 RESID 68 (T): H 7.951 7.951 8.028 -0.077 RESID 69 (S): N 117.883 117.883 115.848 2.035 RESID 69 (S): C 176.000 176.000 177.282 -1.282 RESID 69 (S): CA 60.730 60.730 60.728 0.002 RESID 69 (S): H 7.839 7.839 8.028 -0.189 RESID 70 (G): N 111.078 111.078 110.627 0.451 RESID 70 (G): C 175.830 175.830 175.659 0.171 RESID 70 (G): CA 46.710 46.710 47.502 -0.792 RESID 70 (G): H 8.269 8.269 8.103 0.166 RESID 71 (T): N 117.727 117.727 118.784 -1.057 RESID 71 (T): C 176.110 176.110 176.516 -0.406 RESID 71 (T): CA 66.178 66.178 65.650 0.528 RESID 71 (T): CB 68.630 68.630 68.972 -0.342 RESID 71 (T): H 7.823 7.823 7.761 0.062 RESID 72 (L): N 121.422 121.422 122.129 -0.707 RESID 72 (L): C 178.620 178.620 177.667 0.953 RESID 72 (L): CA 57.690 57.690 58.388 -0.698 RESID 72 (L): H 7.846 7.846 8.063 -0.217 RESID 73 (A): N 121.160 121.160 118.430 2.730 RESID 73 (A): C 180.440 180.440 179.727 0.713 RESID 73 (A): CA 55.180 55.180 53.852 1.328 RESID 73 (A): CB 17.865 17.865 19.088 -1.223 RESID 73 (A): H 8.050 8.050 7.691 0.359 RESID 74 (G): N 106.017 106.017 109.075 -3.058 RESID 74 (G): CA 47.010 47.010 46.825 0.185 RESID 74 (G): H 8.132 8.132 7.877 0.255 RESID 75 (I): N 122.030 122.030 120.581 1.449 RESID 75 (I): C 178.530 178.530 176.025 2.505 RESID 75 (I): CA 64.730 64.730 63.640 1.090 RESID 75 (I): CB 37.767 37.767 38.698 -0.931 RESID 75 (I): H 7.930 7.930 8.113 -0.183 RESID 76 (M): N 117.920 117.920 117.112 0.808 RESID 76 (M): CA 57.810 57.810 54.531 3.279 RESID 76 (M): H 8.140 8.140 7.898 0.242 RESID 77 (G): N 109.118 109.118 111.892 -2.774 RESID 77 (G): CA 45.771 45.771 44.738 1.033 RESID 77 (G): H 7.920 7.920 8.463 -0.543 RESID 78 (M): N 119.220 119.220 119.534 -0.314 RESID 78 (M): CA 55.810 55.810 55.594 0.216 RESID 78 (M): H 7.950 7.950 8.247 -0.297 RESID 79 (R): N 120.090 120.090 120.203 -0.113 RESID 79 (R): CA 52.000 52.000 57.319 -5.319 RESID 79 (R): H 8.000 8.000 8.514 -0.514 RESID 81 (Y): C 176.310 176.310 174.877 1.433 RESID 82 (H): N 118.270 118.270 122.145 -3.875 RESID 82 (H): C 174.940 174.940 174.636 0.304 RESID 82 (H): CA 55.850 55.850 56.506 -0.656 RESID 82 (H): H 8.130 8.130 8.120 0.010 RESID 83 (S): N 115.818 115.818 112.287 3.531 RESID 83 (S): C 175.470 175.470 173.917 1.553 RESID 83 (S): CA 59.430 59.430 58.508 0.922 RESID 83 (S): CB 63.870 63.870 62.558 1.312 RESID 83 (S): H 8.007 8.007 8.960 -0.953 RESID 84 (G): N 110.518 110.518 110.795 -0.277 RESID 84 (G): C 174.740 174.740 174.820 -0.080 RESID 84 (G): CA 45.930 45.930 46.090 -0.160 RESID 84 (G): H 8.099 8.099 8.484 -0.385 RESID 85 (K): N 120.088 120.088 119.876 0.212 RESID 85 (K): CA 56.443 56.443 55.443 1.000 RESID 85 (K): CB 32.359 32.359 33.425 -1.066 RESID 85 (K): H 7.810 7.810 7.708 0.102 RESID 86 (F): N 118.766 118.766 119.153 -0.387 RESID 86 (F): CA 57.810 57.810 57.155 0.655 RESID 86 (F): CB 39.281 39.281 41.688 -2.407 RESID 86 (F): H 7.911 7.911 7.750 0.161 RESID 87 (M): N 120.600 120.600 120.501 0.099 RESID 87 (M): CA 53.150 53.150 54.172 -1.022 RESID 87 (M): H 7.670 7.670 8.935 -1.265 RESID 88 (P): C 176.820 176.820 176.489 0.331 RESID 89 (A): N 124.300 124.300 119.018 5.282 RESID 89 (A): C 179.480 179.480 176.536 2.944 RESID 89 (A): CA 53.390 53.390 52.035 1.355 RESID 89 (A): CB 18.802 18.802 19.208 -0.406 RESID 89 (A): H 8.302 8.302 7.492 0.810 RESID 90 (G): N 107.011 107.011 107.182 -0.171 RESID 90 (G): C 174.920 174.920 174.837 0.083 RESID 90 (G): CA 45.880 45.880 45.361 0.519 RESID 90 (G): H 8.341 8.341 8.272 0.069 RESID 91 (L): N 120.873 120.873 120.095 0.778 RESID 91 (L): C 177.250 177.250 178.165 -0.915 RESID 91 (L): CA 56.100 56.100 57.484 -1.384 RESID 91 (L): CB 42.094 42.094 42.104 -0.010 RESID 91 (L): H 7.732 7.732 7.856 -0.124 RESID 92 (I): N 118.245 118.245 118.223 0.022 RESID 92 (I): C 177.130 177.130 177.827 -0.697 RESID 92 (I): CA 60.914 60.914 64.481 -3.567 RESID 92 (I): CB 38.128 38.128 36.579 1.549 RESID 92 (I): H 7.668 7.668 8.037 -0.369 RESID 93 (A): N 127.523 127.523 121.909 5.614 RESID 93 (A): C 179.370 179.370 180.038 -0.668 RESID 93 (A): CA 52.838 52.838 55.320 -2.482 RESID 93 (A): CB 19.019 19.019 18.249 0.770 RESID 93 (A): H 8.110 8.110 8.470 -0.360 RESID 94 (G): N 109.013 109.013 106.427 2.586 RESID 94 (G): C 175.290 175.290 175.828 -0.538 RESID 94 (G): CA 45.420 45.420 46.668 -1.248 RESID 94 (G): H 8.180 8.180 7.643 0.537 RESID 95 (A): N 123.130 123.130 124.998 -1.868 RESID 95 (A): C 180.040 180.040 179.447 0.593 RESID 95 (A): H 8.230 8.230 7.823 0.407 RESID 96 (S): N 114.606 114.606 114.227 0.379 RESID 96 (S): C 176.140 176.140 176.853 -0.713 RESID 96 (S): H 7.915 7.915 8.517 -0.602 RESID 97 (L): N 122.651 122.651 123.282 -0.631 RESID 97 (L): C 179.140 179.140 178.471 0.669 RESID 97 (L): H 8.066 8.066 7.948 0.118 RESID 99 (M): N 118.381 118.381 118.593 -0.212 RESID 99 (M): C 178.830 178.830 178.615 0.215 RESID 99 (M): CA 58.730 58.730 59.169 -0.438 RESID 99 (M): H 7.682 7.682 8.118 -0.436 RESID 100 (V): N 118.713 118.713 119.058 -0.345 RESID 100 (V): C 177.930 177.930 177.912 0.018 RESID 100 (V): CA 66.230 66.230 65.966 0.264 RESID 100 (V): H 7.821 7.821 8.118 -0.297 RESID 101 (A): N 122.160 122.160 122.095 0.065 RESID 101 (A): C 180.470 180.470 179.521 0.949 RESID 101 (A): CA 55.340 55.340 55.422 -0.082 RESID 101 (A): H 8.110 8.110 7.950 0.160 RESID 102 (K): N 120.260 120.260 118.460 1.800 RESID 102 (K): C 177.490 177.490 178.798 -1.308 RESID 102 (K): CA 57.490 57.490 59.340 -1.850 RESID 102 (K): H 7.870 7.870 7.783 0.087 RESID 103 (V): N 120.410 120.410 116.198 4.212 RESID 103 (V): C 176.240 176.240 177.723 -1.483 RESID 103 (V): CA 65.720 65.720 64.766 0.954 RESID 103 (V): H 7.990 7.990 7.894 0.096 RESID 104 (G): N 108.926 108.926 107.853 1.073 RESID 104 (G): C 175.150 175.150 174.214 0.936 RESID 104 (G): CA 47.650 47.650 45.389 2.261 RESID 104 (G): H 8.477 8.477 7.695 0.782 RESID 105 (V): N 119.350 119.350 120.894 -1.544 RESID 105 (V): C 178.390 178.390 174.717 3.673 RESID 105 (V): CA 66.140 66.140 62.221 3.919 RESID 105 (V): H 8.310 8.310 8.346 -0.036 RESID 106 (S): N 115.964 115.964 121.484 -5.520 RESID 106 (S): C 177.250 177.250 173.209 4.041 RESID 106 (S): CA 61.130 61.130 58.048 3.082 RESID 106 (S): H 7.815 7.815 8.483 -0.668 RESID 107 (M): N 120.190 120.190 123.073 -2.883 RESID 107 (M): C 177.190 177.190 174.832 2.358 RESID 107 (M): CA 57.450 57.450 55.230 2.220 RESID 107 (M): H 7.820 7.820 8.742 -0.922 RESID 108 (F): N 117.325 117.325 123.087 -5.762 RESID 108 (F): C 175.740 175.740 174.651 1.089 RESID 108 (F): CA 58.870 58.870 58.520 0.350 RESID 108 (F): H 7.735 7.735 8.934 -1.199 RESID 109 (N): N 118.878 118.878 118.454 0.424 RESID 109 (N): C 174.830 174.830 174.978 -0.148 RESID 109 (N): CA 53.060 53.060 54.182 -1.122 RESID 109 (N): CB 39.065 39.065 38.920 0.145 RESID 109 (N): H 7.907 7.907 8.432 -0.525 RESID 110 (R): N 122.870 122.870 121.058 1.812 RESID 110 (R): CA 54.150 54.150 54.790 -0.640 RESID 110 (R): H 7.894 7.894 8.487 -0.593 RESID 111 (P): C 176.590 176.590 177.023 -0.433 N HA C CA CB H RESID 3 (D): -0.427 -0.749 1.929 0.897 -1.584 -0.237 RESID 4 (T): 0.312 0.624 1.877 0.466 -0.125 -0.089 RESID 5 (S): 1.256 -0.314 0.570 1.284 -0.544 -0.026 RESID 6 (S): -6.408 -0.220 1.076 0.559 1.744 -1.078 RESID 7 (V): -0.818 ----- 1.850 -0.632 1.233 -0.906 RESID 8 (V): 1.122 ----- ----- 1.617 ----- 0.220 RESID 9 (P): ----- ----- 0.911 1.374 ----- ----- RESID 10 (L): -1.359 ----- -0.045 -3.137 0.127 -0.678 RESID 11 (H): -0.196 0.258 -3.044 -3.614 -1.393 -0.102 RESID 12 (W): ----- ----- -1.427 ----- ----- ----- RESID 13 (F): -0.485 0.160 -0.770 -2.216 -0.096 -1.561 RESID 14 (G): 1.091 ----- 0.287 -0.233 ----- -0.564 RESID 15 (F): -1.369 0.096 -0.047 -0.561 -0.239 -0.492 RESID 16 (G): 0.130 ----- -0.847 0.162 ----- -0.469 RESID 17 (Y): -1.559 ----- -0.169 0.435 0.001 0.135 RESID 18 (A): 0.621 0.004 -0.425 0.027 -0.142 -0.313 RESID 19 (A): -0.444 ----- ----- 0.522 -0.435 0.102 RESID 20 (L): -0.752 ----- ----- -6.416 ----- 0.296 RESID 21 (V): 0.555 ----- 1.106 0.001 0.921 0.051 RESID 22 (A): 0.962 0.230 -0.069 -0.954 0.363 -0.249 RESID 23 (S): -1.432 0.037 -1.162 -1.763 0.579 -0.477 RESID 24 (G): 1.444 ----- 0.817 -0.180 ----- -0.557 RESID 25 (G): -0.580 ----- -0.192 -0.330 ----- 0.508 RESID 26 (I): -2.618 ----- -0.425 -0.882 -0.575 -0.020 RESID 27 (I): 1.351 ----- -0.056 -0.016 1.113 -0.668 RESID 28 (G): -0.349 ----- -0.339 0.244 ----- 0.461 RESID 29 (Y): -1.440 ----- -1.058 -0.445 -0.286 -0.348 RESID 30 (V): 2.768 ----- 1.083 -0.265 -1.082 -0.575 RESID 31 (K): 2.714 ----- 2.110 -0.609 0.839 0.375 RESID 32 (A): 0.877 -0.130 1.616 0.919 -0.408 0.059 RESID 33 (G): -1.070 ----- 0.226 0.579 ----- -0.508 RESID 34 (S): 1.085 -0.436 0.619 0.552 -1.278 -0.002 RESID 35 (V): 3.685 ----- ----- 1.924 -2.554 -0.024 RESID 37 (S): -1.223 ----- ----- -0.204 -0.328 0.001 RESID 38 (L): 2.649 ----- -1.669 -0.490 -0.098 0.114 RESID 39 (A): 1.164 ----- ----- -0.395 ----- 0.331 RESID 40 (A): 0.434 ----- 0.123 0.409 -0.308 0.108 RESID 41 (G): -2.711 ----- -0.741 0.349 ----- 0.104 RESID 42 (L): -0.025 ----- ----- -0.071 -0.343 -0.070 RESID 43 (L): -0.912 ----- 1.225 -0.507 -0.573 -0.214 RESID 44 (F): -1.320 0.033 0.921 -0.755 -0.509 0.002 RESID 45 (G): 0.022 ----- 0.820 -0.547 ----- 0.073 RESID 46 (S): -0.804 ----- -0.597 -0.080 0.141 -0.093 RESID 47 (L): -1.258 ----- 1.134 -1.389 -0.769 -0.043 RESID 48 (A): 1.204 ----- 0.415 -0.236 0.088 0.209 RESID 49 (G): -1.241 ----- -0.768 -0.862 ----- -0.256 RESID 50 (L): -1.105 ----- -1.460 -0.997 -0.028 -0.613 RESID 51 (G): 0.136 ----- -1.025 -0.679 ----- 0.336 RESID 52 (A): -2.074 0.275 1.394 -0.853 -0.422 -0.397 RESID 53 (Y): 1.183 ----- 2.034 2.263 1.174 0.463 RESID 54 (Q): 2.856 ----- ----- -0.461 -1.746 -0.037 RESID 55 (L): 4.828 -0.487 2.926 1.125 -2.096 -0.138 RESID 56 (S): -0.090 ----- 1.586 -0.959 0.910 -0.353 RESID 57 (Q): 2.844 -0.059 2.259 0.048 -0.093 -0.161 RESID 58 (D): -1.096 ----- ----- -2.672 ----- -0.334 RESID 59 (P): ----- ----- -0.740 ----- ----- ----- RESID 60 (R): -1.276 ----- 0.105 -1.097 -0.687 -0.032 RESID 61 (N): -0.296 ----- ----- -0.755 0.189 -0.372 RESID 62 (V): 3.348 ----- ----- -0.034 -0.366 0.284 RESID 63 (W): -1.196 0.174 -0.517 -2.209 -0.210 -0.033 RESID 64 (V): 0.121 ----- 0.903 -0.856 -0.131 -0.506 RESID 65 (F): 3.381 -0.077 0.052 -0.820 -0.172 0.344 RESID 66 (L): -0.792 ----- 1.475 -0.236 -0.298 -0.062 RESID 67 (A): 1.347 0.533 0.563 -0.217 ----- 0.413 RESID 68 (T): -5.376 ----- -0.938 -2.860 1.166 -0.077 RESID 69 (S): 2.035 ----- -1.282 0.002 ----- -0.189 RESID 70 (G): 0.451 ----- 0.171 -0.792 ----- 0.166 RESID 71 (T): -1.057 ----- -0.406 0.528 -0.342 0.062 RESID 72 (L): -0.707 ----- 0.953 -0.698 ----- -0.217 RESID 73 (A): 2.730 ----- 0.713 1.328 -1.223 0.359 RESID 74 (G): -3.058 ----- ----- 0.185 ----- 0.255 RESID 75 (I): 1.449 ----- 2.505 1.090 -0.931 -0.183 RESID 76 (M): 0.808 ----- ----- 3.279 ----- 0.242 RESID 77 (G): -2.774 ----- ----- 1.033 ----- -0.543 RESID 78 (M): -0.314 ----- ----- 0.216 ----- -0.297 RESID 79 (R): -0.113 ----- ----- -5.319 ----- -0.514 RESID 81 (Y): ----- ----- 1.433 ----- ----- ----- RESID 82 (H): -3.875 ----- 0.304 -0.656 ----- 0.010 RESID 83 (S): 3.531 ----- 1.553 0.922 1.312 -0.953 RESID 84 (G): -0.277 ----- -0.080 -0.160 ----- -0.385 RESID 85 (K): 0.212 ----- ----- 1.000 -1.066 0.102 RESID 86 (F): -0.387 ----- ----- 0.655 -2.407 0.161 RESID 87 (M): 0.099 ----- ----- -1.022 ----- -1.265 RESID 88 (P): ----- ----- 0.331 ----- ----- ----- RESID 89 (A): 5.282 ----- 2.944 1.355 -0.406 0.810 RESID 90 (G): -0.171 ----- 0.083 0.519 ----- 0.069 RESID 91 (L): 0.778 ----- -0.915 -1.384 -0.010 -0.124 RESID 92 (I): 0.022 ----- -0.697 -3.567 1.549 -0.369 RESID 93 (A): 5.614 ----- -0.668 -2.482 0.770 -0.360 RESID 94 (G): 2.586 ----- -0.538 -1.248 ----- 0.537 RESID 95 (A): -1.868 ----- 0.593 ----- ----- 0.407 RESID 96 (S): 0.379 ----- -0.713 ----- ----- -0.602 RESID 97 (L): -0.631 ----- 0.669 ----- ----- 0.118 RESID 99 (M): -0.212 ----- 0.215 -0.438 ----- -0.436 RESID 100 (V): -0.345 ----- 0.018 0.264 ----- -0.297 RESID 101 (A): 0.065 ----- 0.949 -0.082 ----- 0.160 RESID 102 (K): 1.800 ----- -1.308 -1.850 ----- 0.087 RESID 103 (V): 4.212 ----- -1.483 0.954 ----- 0.096 RESID 104 (G): 1.073 ----- 0.936 2.261 ----- 0.782 RESID 105 (V): -1.544 ----- 3.673 3.919 ----- -0.036 RESID 106 (S): -5.520 ----- 4.041 3.082 ----- -0.668 RESID 107 (M): -2.883 ----- 2.358 2.220 ----- -0.922 RESID 108 (F): -5.762 ----- 1.089 0.350 ----- -1.199 RESID 109 (N): 0.424 ----- -0.148 -1.122 0.145 -0.525 RESID 110 (R): 1.812 ----- ----- -0.640 ----- -0.593 RESID 111 (P): ----- ----- -0.433 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 100 Average Difference: -0.053 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 35 Average Difference: -0.060 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.336 ppm Count: 87 Average Difference: -0.404 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 98 Average Difference: 0.245 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 58 Average Difference: 0.206 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 100 Average Difference: 0.150 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 175.590 0.580 RESID 3 (D): N 120.369 120.369 119.251 1.118 RESID 3 (D): HA 4.150 4.150 4.742 -0.592 RESID 3 (D): C 176.980 176.980 176.107 0.873 RESID 3 (D): CA 54.837 54.837 53.054 1.783 RESID 3 (D): CB 40.796 40.796 40.968 -0.172 RESID 3 (D): H 8.275 8.275 7.931 0.344 RESID 4 (T): N 114.220 114.220 111.136 3.084 RESID 4 (T): HA 4.636 4.636 4.140 0.496 RESID 4 (T): C 175.530 175.530 174.785 0.745 RESID 4 (T): CA 62.790 62.790 62.291 0.499 RESID 4 (T): CB 69.134 69.134 69.233 -0.099 RESID 4 (T): H 7.990 7.990 8.093 -0.103 RESID 5 (S): N 117.664 117.664 115.867 1.797 RESID 5 (S): HA 4.296 4.296 4.169 0.127 RESID 5 (S): C 175.200 175.200 176.209 -1.009 RESID 5 (S): CA 59.443 59.443 59.496 -0.053 RESID 5 (S): CB 63.438 63.438 63.347 0.091 RESID 5 (S): H 8.255 8.255 8.189 0.066 RESID 6 (S): N 117.093 117.093 119.227 -2.134 RESID 6 (S): HA 4.317 4.317 4.176 0.141 RESID 6 (S): C 174.770 174.770 175.449 -0.679 RESID 6 (S): CA 58.737 58.737 61.187 -2.450 RESID 6 (S): CB 63.656 63.656 63.583 0.073 RESID 6 (S): H 8.050 8.050 8.686 -0.636 RESID 7 (V): N 119.995 119.995 113.000 6.995 RESID 7 (V): C 176.150 176.150 174.638 1.512 RESID 7 (V): CA 62.743 62.743 62.488 0.255 RESID 7 (V): CB 32.215 32.215 32.615 -0.400 RESID 7 (V): H 7.775 7.775 7.416 0.359 RESID 8 (V): N 121.090 121.090 118.957 2.133 RESID 8 (V): CA 60.910 60.910 61.475 -0.565 RESID 8 (V): H 7.730 7.730 7.701 0.029 RESID 9 (P): C 178.410 178.410 177.610 0.800 RESID 9 (P): CA 63.510 63.510 61.694 1.817 RESID 10 (L): N 121.410 121.410 121.575 -0.165 RESID 10 (L): C 178.910 178.910 178.971 -0.061 RESID 10 (L): CA 56.850 56.850 60.019 -3.169 RESID 10 (L): CB 41.445 41.445 41.404 0.041 RESID 10 (L): H 7.930 7.930 8.550 -0.620 RESID 11 (H): N 116.900 116.900 117.475 -0.575 RESID 11 (H): HA 4.631 4.631 4.366 0.265 RESID 11 (H): C 174.990 174.990 177.828 -2.838 RESID 11 (H): CA 57.000 57.000 60.265 -3.265 RESID 11 (H): CB 27.960 27.960 29.301 -1.341 RESID 11 (H): H 8.384 8.384 8.347 0.037 RESID 12 (W): C 177.660 177.660 179.099 -1.439 RESID 13 (F): N 119.238 119.238 118.359 0.879 RESID 13 (F): HA 4.288 4.288 4.186 0.102 RESID 13 (F): C 177.410 177.410 178.144 -0.734 RESID 13 (F): CA 60.698 60.698 61.850 -1.153 RESID 13 (F): CB 38.344 38.344 38.631 -0.287 RESID 13 (F): H 7.883 7.883 8.837 -0.954 RESID 14 (G): N 107.209 107.209 106.222 0.987 RESID 14 (G): C 176.220 176.220 175.968 0.252 RESID 14 (G): CA 47.080 47.080 47.025 0.055 RESID 14 (G): H 7.911 7.911 8.238 -0.327 RESID 15 (F): N 121.880 121.880 123.230 -1.350 RESID 15 (F): HA 4.413 4.413 4.285 0.128 RESID 15 (F): C 177.840 177.840 177.681 0.159 RESID 15 (F): CA 60.090 60.090 60.699 -0.609 RESID 15 (F): CB 38.849 38.849 39.184 -0.335 RESID 15 (F): H 7.900 7.900 8.371 -0.471 RESID 16 (G): N 107.640 107.640 107.510 0.130 RESID 16 (G): C 174.910 174.910 175.817 -0.907 RESID 16 (G): CA 47.330 47.330 47.161 0.169 RESID 16 (G): H 8.320 8.320 8.831 -0.511 RESID 17 (Y): N 121.804 121.804 123.304 -1.500 RESID 17 (Y): C 177.120 177.120 177.288 -0.168 RESID 17 (Y): CA 61.670 61.670 61.190 0.480 RESID 17 (Y): CB 38.401 38.401 38.402 -0.001 RESID 17 (Y): H 8.365 8.365 8.217 0.148 RESID 18 (A): N 120.785 120.785 120.777 0.008 RESID 18 (A): HA 3.883 3.883 3.858 0.025 RESID 18 (A): C 178.790 178.790 179.040 -0.250 RESID 18 (A): CA 55.040 55.040 55.075 -0.035 RESID 18 (A): CB 17.721 17.721 17.859 -0.138 RESID 18 (A): H 7.949 7.949 8.203 -0.254 RESID 19 (A): N 120.210 120.210 120.422 -0.212 RESID 19 (A): CA 54.850 54.850 54.489 0.361 RESID 19 (A): CB 17.721 17.721 18.251 -0.530 RESID 19 (A): H 7.870 7.870 7.781 0.089 RESID 20 (L): N 120.090 120.090 120.289 -0.199 RESID 20 (L): CA 52.000 52.000 57.905 -5.905 RESID 20 (L): H 8.000 8.000 7.620 0.380 RESID 21 (V): N 118.299 118.299 119.449 -1.150 RESID 21 (V): C 178.920 178.920 178.161 0.759 RESID 21 (V): CA 65.620 65.620 66.813 -1.193 RESID 21 (V): CB 31.277 31.277 30.918 0.359 RESID 21 (V): H 7.947 7.947 7.946 0.001 RESID 22 (A): N 122.600 122.600 120.606 1.994 RESID 22 (A): HA 4.173 4.173 3.919 0.254 RESID 22 (A): C 179.540 179.540 179.773 -0.233 RESID 22 (A): CA 54.208 54.208 55.207 -0.999 RESID 22 (A): CB 18.442 18.442 17.992 0.450 RESID 22 (A): H 7.819 7.819 8.172 -0.353 RESID 23 (S): N 113.502 113.502 115.921 -2.419 RESID 23 (S): HA 4.015 4.015 4.036 -0.021 RESID 23 (S): C 175.890 175.890 176.861 -0.971 RESID 23 (S): CA 60.490 60.490 62.082 -1.592 RESID 23 (S): CB 63.510 63.510 62.699 0.811 RESID 23 (S): H 7.826 7.826 8.061 -0.235 RESID 24 (G): N 109.939 109.939 107.758 2.181 RESID 24 (G): C 176.180 176.180 175.359 0.821 RESID 24 (G): CA 46.650 46.650 46.369 0.281 RESID 24 (G): H 7.985 7.985 8.262 -0.277 RESID 25 (G): N 109.396 109.396 110.218 -0.822 RESID 25 (G): C 175.330 175.330 175.941 -0.611 RESID 25 (G): CA 46.170 46.170 46.646 -0.476 RESID 25 (G): H 8.235 8.235 7.986 0.249 RESID 26 (I): N 120.211 120.211 123.357 -3.146 RESID 26 (I): C 177.400 177.400 178.130 -0.730 RESID 26 (I): CA 63.830 63.830 65.328 -1.498 RESID 26 (I): CB 37.839 37.839 38.194 -0.355 RESID 26 (I): H 7.998 7.998 8.021 -0.023 RESID 27 (I): N 120.051 120.051 118.706 1.345 RESID 27 (I): C 177.900 177.900 177.998 -0.098 RESID 27 (I): CA 63.850 63.850 64.837 -0.987 RESID 27 (I): CB 36.830 36.830 36.985 -0.155 RESID 27 (I): H 7.998 7.998 8.295 -0.297 RESID 28 (G): N 107.531 107.531 108.388 -0.857 RESID 28 (G): C 176.120 176.120 176.178 -0.058 RESID 28 (G): CA 46.800 46.800 46.600 0.200 RESID 28 (G): H 7.983 7.983 7.526 0.457 RESID 29 (Y): N 120.900 120.900 121.822 -0.922 RESID 29 (Y): C 176.530 176.530 178.021 -1.491 RESID 29 (Y): CA 60.730 60.730 61.394 -0.664 RESID 29 (Y): CB 38.488 38.488 38.660 -0.173 RESID 29 (Y): H 7.726 7.726 8.260 -0.534 RESID 30 (V): N 117.958 117.958 114.063 3.895 RESID 30 (V): C 177.600 177.600 176.811 0.789 RESID 30 (V): CA 64.375 64.375 63.181 1.194 RESID 30 (V): CB 31.421 31.421 32.637 -1.216 RESID 30 (V): H 7.849 7.849 8.257 -0.408 RESID 31 (K): N 120.116 120.116 117.987 2.129 RESID 31 (K): C 177.090 177.090 175.070 2.020 RESID 31 (K): CA 57.770 57.770 58.237 -0.467 RESID 31 (K): CB 32.215 32.215 31.536 0.679 RESID 31 (K): H 8.072 8.072 7.614 0.458 RESID 32 (A): N 122.082 122.082 120.253 1.829 RESID 32 (A): HA 4.241 4.241 4.427 -0.186 RESID 32 (A): C 178.780 178.780 176.935 1.845 RESID 32 (A): CA 53.260 53.260 51.925 1.335 RESID 32 (A): CB 18.730 18.730 18.850 -0.120 RESID 32 (A): H 7.786 7.786 7.665 0.121 RESID 33 (G): N 106.746 106.746 107.636 -0.890 RESID 33 (G): C 174.790 174.790 175.235 -0.445 RESID 33 (G): CA 45.820 45.820 46.000 -0.180 RESID 33 (G): H 7.964 7.964 8.624 -0.660 RESID 34 (S): N 115.541 115.541 113.032 2.509 RESID 34 (S): HA 4.491 4.491 4.319 0.172 RESID 34 (S): C 174.920 174.920 174.002 0.918 RESID 34 (S): CA 58.730 58.730 58.995 -0.265 RESID 34 (S): CB 63.798 63.798 63.260 0.538 RESID 34 (S): H 8.049 8.049 8.207 -0.158 RESID 35 (V): N 121.887 121.887 120.461 1.426 RESID 35 (V): CA 65.330 65.330 63.396 1.934 RESID 35 (V): CB 29.330 29.330 31.636 -2.306 RESID 35 (V): H 8.332 8.332 8.093 0.239 RESID 37 (S): N 113.762 113.762 114.248 -0.486 RESID 37 (S): CA 61.130 61.130 60.793 0.337 RESID 37 (S): CB 62.789 62.789 63.035 -0.245 RESID 37 (S): H 7.924 7.924 8.201 -0.277 RESID 38 (L): N 124.450 124.450 121.115 3.335 RESID 38 (L): C 176.440 176.440 178.047 -1.607 RESID 38 (L): CA 57.360 57.360 57.960 -0.600 RESID 38 (L): CB 41.805 41.805 41.011 0.793 RESID 38 (L): H 8.108 8.108 8.241 -0.133 RESID 39 (A): N 121.290 121.290 120.661 0.629 RESID 39 (A): CA 54.610 54.610 55.215 -0.605 RESID 39 (A): H 8.250 8.250 7.634 0.616 RESID 40 (A): N 120.070 120.070 120.121 -0.051 RESID 40 (A): C 179.910 179.910 179.895 0.015 RESID 40 (A): CA 55.110 55.110 54.718 0.392 RESID 40 (A): CB 18.081 18.081 18.449 -0.368 RESID 40 (A): H 8.145 8.145 7.957 0.188 RESID 41 (G): N 104.977 104.977 107.751 -2.774 RESID 41 (G): C 174.870 174.870 175.798 -0.928 RESID 41 (G): CA 46.925 46.925 46.857 0.068 RESID 41 (G): H 8.103 8.103 8.546 -0.443 RESID 42 (L): N 122.431 122.431 122.294 0.137 RESID 42 (L): CA 57.330 57.330 57.419 -0.088 RESID 42 (L): CB 41.805 41.805 42.120 -0.315 RESID 42 (L): H 7.796 7.796 8.010 -0.214 RESID 43 (L): N 119.483 119.483 120.339 -0.856 RESID 43 (L): C 179.910 179.910 179.061 0.849 RESID 43 (L): CA 57.770 57.770 58.795 -1.025 RESID 43 (L): CB 41.372 41.372 41.717 -0.345 RESID 43 (L): H 7.862 7.862 7.968 -0.106 RESID 44 (F): N 117.117 117.117 117.534 -0.417 RESID 44 (F): HA 4.371 4.371 4.244 0.127 RESID 44 (F): C 178.530 178.530 178.087 0.443 RESID 44 (F): CA 60.150 60.150 61.576 -1.426 RESID 44 (F): CB 38.128 38.128 38.335 -0.207 RESID 44 (F): H 8.343 8.343 8.343 0.000 RESID 45 (G): N 107.605 107.605 108.155 -0.550 RESID 45 (G): C 176.400 176.400 175.720 0.680 RESID 45 (G): CA 46.750 46.750 47.525 -0.775 RESID 45 (G): H 8.150 8.150 7.888 0.262 RESID 46 (S): N 117.713 117.713 117.825 -0.112 RESID 46 (S): C 176.130 176.130 176.908 -0.778 RESID 46 (S): CA 61.240 61.240 61.483 -0.243 RESID 46 (S): CB 63.294 63.294 63.177 0.117 RESID 46 (S): H 7.942 7.942 7.870 0.072 RESID 47 (L): N 121.618 121.618 123.311 -1.693 RESID 47 (L): C 178.510 178.510 177.842 0.668 RESID 47 (L): CA 56.760 56.760 57.566 -0.805 RESID 47 (L): CB 41.156 41.156 41.808 -0.652 RESID 47 (L): H 7.910 7.910 8.129 -0.219 RESID 48 (A): N 121.557 121.557 120.433 1.124 RESID 48 (A): C 180.040 180.040 179.240 0.800 RESID 48 (A): CA 54.550 54.550 54.813 -0.263 RESID 48 (A): CB 18.081 18.081 18.266 -0.185 RESID 48 (A): H 7.878 7.878 8.318 -0.440 RESID 49 (G): N 106.435 106.435 107.669 -1.234 RESID 49 (G): C 175.740 175.740 176.576 -0.836 RESID 49 (G): CA 46.280 46.280 47.344 -1.065 RESID 49 (G): H 8.085 8.085 8.017 0.068 RESID 50 (L): N 121.230 121.230 121.970 -0.740 RESID 50 (L): C 178.390 178.390 179.919 -1.529 RESID 50 (L): CA 56.430 56.430 56.641 -0.211 RESID 50 (L): CB 41.661 41.661 40.470 1.191 RESID 50 (L): H 7.770 7.770 8.227 -0.457 RESID 51 (G): N 106.525 106.525 107.666 -1.141 RESID 51 (G): C 174.820 174.820 175.119 -0.299 RESID 51 (G): CA 46.290 46.290 47.280 -0.990 RESID 51 (G): H 8.090 8.090 7.761 0.329 RESID 52 (A): N 122.773 122.773 121.528 1.245 RESID 52 (A): HA 4.102 4.102 4.156 -0.054 RESID 52 (A): C 178.320 178.320 176.484 1.836 RESID 52 (A): CA 53.420 53.420 52.253 1.167 RESID 52 (A): CB 18.442 18.442 19.544 -1.102 RESID 52 (A): H 7.819 7.819 7.439 0.380 RESID 53 (Y): N 118.481 118.481 116.146 2.335 RESID 53 (Y): C 176.390 176.390 174.100 2.290 RESID 53 (Y): CA 59.000 59.000 54.181 4.819 RESID 53 (Y): CB 38.344 38.344 36.303 2.041 RESID 53 (Y): H 7.794 7.794 7.433 0.361 RESID 54 (Q): N 120.770 120.770 119.984 0.786 RESID 54 (Q): CA 56.560 56.560 57.179 -0.619 RESID 54 (Q): CB 28.648 28.648 31.064 -2.416 RESID 54 (Q): H 8.033 8.033 7.584 0.449 RESID 55 (L): N 121.847 121.847 120.651 1.196 RESID 55 (L): HA 4.170 4.170 4.476 -0.306 RESID 55 (L): C 177.790 177.790 174.929 2.861 RESID 55 (L): CA 56.010 56.010 55.930 0.080 RESID 55 (L): CB 41.805 41.805 43.917 -2.112 RESID 55 (L): H 8.018 8.018 7.903 0.115 RESID 56 (S): N 113.937 113.937 118.414 -4.477 RESID 56 (S): C 174.710 174.710 172.246 2.464 RESID 56 (S): CA 59.050 59.050 58.650 0.400 RESID 56 (S): CB 63.554 63.554 63.624 -0.070 RESID 56 (S): H 7.892 7.892 8.707 -0.815 RESID 57 (Q): N 120.154 120.154 119.633 0.521 RESID 57 (Q): HA 4.243 4.243 4.352 -0.109 RESID 57 (Q): C 175.760 175.760 173.431 2.329 RESID 57 (Q): CA 55.650 55.650 56.270 -0.620 RESID 57 (Q): CB 29.548 29.548 30.205 -0.657 RESID 57 (Q): H 7.625 7.625 8.063 -0.438 RESID 58 (D): N 120.090 120.090 121.575 -1.485 RESID 58 (D): CA 52.000 52.000 54.637 -2.637 RESID 58 (D): H 8.000 8.000 8.285 -0.285 RESID 59 (P): C 177.890 177.890 178.704 -0.814 RESID 60 (R): N 117.806 117.806 119.867 -2.061 RESID 60 (R): C 178.330 178.330 178.757 -0.427 RESID 60 (R): CA 58.895 58.895 60.382 -1.487 RESID 60 (R): CB 29.202 29.202 29.685 -0.483 RESID 60 (R): H 8.402 8.402 8.553 -0.151 RESID 61 (N): N 116.920 116.920 116.697 0.223 RESID 61 (N): CA 55.300 55.300 56.592 -1.292 RESID 61 (N): CB 38.067 38.067 37.952 0.115 RESID 61 (N): H 7.930 7.930 8.325 -0.395 RESID 62 (V): N 120.795 120.795 120.713 0.082 RESID 62 (V): CA 65.927 65.927 67.325 -1.398 RESID 62 (V): CB 30.994 30.994 31.638 -0.644 RESID 62 (V): H 7.783 7.783 7.615 0.168 RESID 63 (W): N 120.550 120.550 120.714 -0.164 RESID 63 (W): HA 4.417 4.417 4.249 0.168 RESID 63 (W): C 177.850 177.850 178.599 -0.749 RESID 63 (W): CA 60.130 60.130 61.416 -1.286 RESID 63 (W): CB 29.313 29.313 29.635 -0.322 RESID 63 (W): H 7.760 7.760 8.282 -0.522 RESID 64 (V): N 117.896 117.896 117.775 0.121 RESID 64 (V): C 179.270 179.270 178.389 0.881 RESID 64 (V): CA 66.530 66.530 65.920 0.610 RESID 64 (V): CB 31.308 31.308 30.948 0.360 RESID 64 (V): H 7.905 7.905 8.266 -0.361 RESID 65 (F): N 122.086 122.086 121.511 0.575 RESID 65 (F): HA 4.225 4.225 4.462 -0.237 RESID 65 (F): C 177.760 177.760 176.802 0.958 RESID 65 (F): CA 61.290 61.290 61.076 0.214 RESID 65 (F): CB 38.560 38.560 39.051 -0.491 RESID 65 (F): H 7.857 7.857 8.301 -0.444 RESID 66 (L): N 121.304 121.304 122.178 -0.874 RESID 66 (L): C 179.060 179.060 178.078 0.982 RESID 66 (L): CA 57.800 57.800 57.907 -0.107 RESID 66 (L): CB 41.300 41.300 41.227 0.072 RESID 66 (L): H 8.326 8.326 8.020 0.306 RESID 67 (A): N 120.420 120.420 119.110 1.310 RESID 67 (A): HA 4.396 4.396 3.947 0.449 RESID 67 (A): C 180.180 180.180 179.637 0.543 RESID 67 (A): CA 54.590 54.590 55.184 -0.594 RESID 67 (A): H 8.283 8.283 8.173 0.110 RESID 68 (T): N 111.152 111.152 115.429 -4.277 RESID 68 (T): C 175.830 175.830 176.581 -0.751 RESID 68 (T): CA 64.159 64.159 67.424 -3.265 RESID 68 (T): CB 69.711 69.711 68.695 1.016 RESID 68 (T): H 7.951 7.951 7.991 -0.040 RESID 69 (S): N 117.883 117.883 115.772 2.111 RESID 69 (S): C 176.000 176.000 177.222 -1.222 RESID 69 (S): CA 60.730 60.730 60.786 -0.056 RESID 69 (S): H 7.839 7.839 7.968 -0.129 RESID 70 (G): N 111.078 111.078 110.353 0.725 RESID 70 (G): C 175.830 175.830 175.767 0.063 RESID 70 (G): CA 46.710 46.710 47.388 -0.678 RESID 70 (G): H 8.269 8.269 7.909 0.360 RESID 71 (T): N 117.727 117.727 118.646 -0.919 RESID 71 (T): C 176.110 176.110 176.562 -0.452 RESID 71 (T): CA 66.178 66.178 65.860 0.318 RESID 71 (T): CB 68.630 68.630 68.979 -0.349 RESID 71 (T): H 7.823 7.823 7.800 0.023 RESID 72 (L): N 121.422 121.422 122.287 -0.865 RESID 72 (L): C 178.620 178.620 177.973 0.647 RESID 72 (L): CA 57.690 57.690 58.939 -1.249 RESID 72 (L): H 7.846 7.846 8.131 -0.285 RESID 73 (A): N 121.160 121.160 118.568 2.592 RESID 73 (A): C 180.440 180.440 178.660 1.780 RESID 73 (A): CA 55.180 55.180 53.764 1.416 RESID 73 (A): CB 17.865 17.865 18.740 -0.875 RESID 73 (A): H 8.050 8.050 8.008 0.042 RESID 74 (G): N 106.017 106.017 107.930 -1.913 RESID 74 (G): CA 47.010 47.010 46.673 0.337 RESID 74 (G): H 8.132 8.132 7.653 0.479 RESID 75 (I): N 122.030 122.030 121.031 0.999 RESID 75 (I): C 178.530 178.530 177.269 1.261 RESID 75 (I): CA 64.730 64.730 63.592 1.138 RESID 75 (I): CB 37.767 37.767 38.192 -0.425 RESID 75 (I): H 7.930 7.930 8.231 -0.301 RESID 76 (M): N 117.920 117.920 117.976 -0.056 RESID 76 (M): CA 57.810 57.810 55.561 2.249 RESID 76 (M): H 8.140 8.140 7.679 0.461 RESID 77 (G): N 109.118 109.118 104.540 4.578 RESID 77 (G): CA 45.771 45.771 44.354 1.417 RESID 77 (G): H 7.920 7.920 7.961 -0.041 RESID 78 (M): N 119.220 119.220 120.342 -1.122 RESID 78 (M): CA 55.810 55.810 55.965 -0.155 RESID 78 (M): H 7.950 7.950 8.589 -0.639 RESID 79 (R): N 120.090 120.090 117.951 2.139 RESID 79 (R): CA 52.000 52.000 58.223 -6.223 RESID 79 (R): H 8.000 8.000 8.267 -0.267 RESID 81 (Y): C 176.310 176.310 174.028 2.282 RESID 82 (H): N 118.270 118.270 119.214 -0.944 RESID 82 (H): C 174.940 174.940 174.651 0.289 RESID 82 (H): CA 55.850 55.850 56.448 -0.598 RESID 82 (H): H 8.130 8.130 8.292 -0.162 RESID 83 (S): N 115.818 115.818 115.791 0.027 RESID 83 (S): C 175.470 175.470 174.327 1.143 RESID 83 (S): CA 59.430 59.430 58.858 0.572 RESID 83 (S): CB 63.870 63.870 63.316 0.553 RESID 83 (S): H 8.007 8.007 8.910 -0.903 RESID 84 (G): N 110.518 110.518 110.105 0.413 RESID 84 (G): C 174.740 174.740 174.762 -0.022 RESID 84 (G): CA 45.930 45.930 45.722 0.208 RESID 84 (G): H 8.099 8.099 8.740 -0.641 RESID 85 (K): N 120.088 120.088 118.650 1.438 RESID 85 (K): CA 56.443 56.443 56.189 0.254 RESID 85 (K): CB 32.359 32.359 32.574 -0.215 RESID 85 (K): H 7.810 7.810 8.258 -0.448 RESID 86 (F): N 118.766 118.766 120.380 -1.614 RESID 86 (F): CA 57.810 57.810 57.338 0.472 RESID 86 (F): CB 39.281 39.281 39.428 -0.147 RESID 86 (F): H 7.911 7.911 8.430 -0.519 RESID 87 (M): N 120.600 120.600 118.826 1.774 RESID 87 (M): CA 53.150 53.150 55.030 -1.880 RESID 87 (M): H 7.670 7.670 8.142 -0.472 RESID 88 (P): C 176.820 176.820 177.008 -0.188 RESID 89 (A): N 124.300 124.300 121.272 3.028 RESID 89 (A): C 179.480 179.480 177.565 1.915 RESID 89 (A): CA 53.390 53.390 53.792 -0.402 RESID 89 (A): CB 18.802 18.802 18.720 0.082 RESID 89 (A): H 8.302 8.302 8.272 0.030 RESID 90 (G): N 107.011 107.011 105.767 1.244 RESID 90 (G): C 174.920 174.920 174.223 0.697 RESID 90 (G): CA 45.880 45.880 44.605 1.275 RESID 90 (G): H 8.341 8.341 7.685 0.656 RESID 91 (L): N 120.873 120.873 121.896 -1.023 RESID 91 (L): C 177.250 177.250 178.747 -1.497 RESID 91 (L): CA 56.100 56.100 57.649 -1.549 RESID 91 (L): CB 42.094 42.094 41.946 0.148 RESID 91 (L): H 7.732 7.732 8.042 -0.310 RESID 92 (I): N 118.245 118.245 119.946 -1.701 RESID 92 (I): C 177.130 177.130 177.486 -0.356 RESID 92 (I): CA 60.914 60.914 64.020 -3.106 RESID 92 (I): CB 38.128 38.128 36.648 1.480 RESID 92 (I): H 7.668 7.668 8.306 -0.638 RESID 93 (A): N 127.523 127.523 123.693 3.830 RESID 93 (A): C 179.370 179.370 179.868 -0.498 RESID 93 (A): CA 52.838 52.838 55.342 -2.504 RESID 93 (A): CB 19.019 19.019 17.821 1.198 RESID 93 (A): H 8.110 8.110 8.375 -0.265 RESID 94 (G): N 109.013 109.013 106.698 2.315 RESID 94 (G): C 175.290 175.290 176.180 -0.890 RESID 94 (G): CA 45.420 45.420 46.820 -1.400 RESID 94 (G): H 8.180 8.180 8.337 -0.157 RESID 95 (A): N 123.130 123.130 124.671 -1.541 RESID 95 (A): C 180.040 180.040 179.730 0.310 RESID 95 (A): H 8.230 8.230 7.991 0.239 RESID 96 (S): N 114.606 114.606 114.454 0.152 RESID 96 (S): C 176.140 176.140 176.666 -0.526 RESID 96 (S): H 7.915 7.915 8.253 -0.338 RESID 97 (L): N 122.651 122.651 122.736 -0.085 RESID 97 (L): C 179.140 179.140 178.189 0.951 RESID 97 (L): H 8.066 8.066 7.945 0.121 RESID 99 (M): N 118.381 118.381 119.036 -0.655 RESID 99 (M): C 178.830 178.830 178.710 0.120 RESID 99 (M): CA 58.730 58.730 60.054 -1.324 RESID 99 (M): H 7.682 7.682 8.328 -0.646 RESID 100 (V): N 118.713 118.713 119.165 -0.452 RESID 100 (V): C 177.930 177.930 177.237 0.693 RESID 100 (V): CA 66.230 66.230 67.275 -1.044 RESID 100 (V): H 7.821 7.821 8.148 -0.327 RESID 101 (A): N 122.160 122.160 122.117 0.043 RESID 101 (A): C 180.470 180.470 179.300 1.170 RESID 101 (A): CA 55.340 55.340 55.432 -0.092 RESID 101 (A): H 8.110 8.110 7.859 0.251 RESID 102 (K): N 120.260 120.260 117.958 2.302 RESID 102 (K): C 177.490 177.490 178.431 -0.941 RESID 102 (K): CA 57.490 57.490 59.260 -1.770 RESID 102 (K): H 7.870 7.870 7.880 -0.010 RESID 103 (V): N 120.410 120.410 116.708 3.702 RESID 103 (V): C 176.240 176.240 177.659 -1.419 RESID 103 (V): CA 65.720 65.720 65.226 0.494 RESID 103 (V): H 7.990 7.990 7.740 0.250 RESID 104 (G): N 108.926 108.926 107.008 1.918 RESID 104 (G): C 175.150 175.150 174.154 0.996 RESID 104 (G): CA 47.650 47.650 46.152 1.498 RESID 104 (G): H 8.477 8.477 7.680 0.797 RESID 105 (V): N 119.350 119.350 118.815 0.535 RESID 105 (V): C 178.390 178.390 174.630 3.760 RESID 105 (V): CA 66.140 66.140 60.405 5.735 RESID 105 (V): H 8.310 8.310 8.042 0.268 RESID 106 (S): N 115.964 115.964 115.196 0.768 RESID 106 (S): C 177.250 177.250 173.908 3.342 RESID 106 (S): CA 61.130 61.130 59.330 1.800 RESID 106 (S): H 7.815 7.815 8.145 -0.330 RESID 107 (M): N 120.190 120.190 122.385 -2.195 RESID 107 (M): C 177.190 177.190 174.849 2.341 RESID 107 (M): CA 57.450 57.450 57.603 -0.153 RESID 107 (M): H 7.820 7.820 8.356 -0.536 RESID 108 (F): N 117.325 117.325 120.607 -3.282 RESID 108 (F): C 175.740 175.740 173.821 1.919 RESID 108 (F): CA 58.870 58.870 56.698 2.172 RESID 108 (F): H 7.735 7.735 8.104 -0.369 RESID 109 (N): N 118.878 118.878 123.640 -4.762 RESID 109 (N): C 174.830 174.830 174.037 0.793 RESID 109 (N): CA 53.060 53.060 52.938 0.122 RESID 109 (N): CB 39.065 39.065 39.582 -0.517 RESID 109 (N): H 7.907 7.907 8.639 -0.732 RESID 110 (R): N 122.870 122.870 122.353 0.517 RESID 110 (R): CA 54.150 54.150 55.641 -1.491 RESID 110 (R): H 7.894 7.894 8.360 -0.466 RESID 111 (P): C 176.590 176.590 177.071 -0.481 N HA C CA CB H RESID 3 (D): 1.118 -0.592 0.873 1.783 -0.172 0.344 RESID 4 (T): 3.084 0.496 0.745 0.499 -0.099 -0.103 RESID 5 (S): 1.797 0.127 -1.009 -0.053 0.091 0.066 RESID 6 (S): -2.134 0.141 -0.679 -2.450 0.073 -0.636 RESID 7 (V): 6.995 ----- 1.512 0.255 -0.400 0.359 RESID 8 (V): 2.133 ----- ----- -0.565 ----- 0.029 RESID 9 (P): ----- ----- 0.800 1.817 ----- ----- RESID 10 (L): -0.165 ----- -0.061 -3.169 0.041 -0.620 RESID 11 (H): -0.575 0.265 -2.838 -3.265 -1.341 0.037 RESID 12 (W): ----- ----- -1.439 ----- ----- ----- RESID 13 (F): 0.879 0.102 -0.734 -1.153 -0.287 -0.954 RESID 14 (G): 0.987 ----- 0.252 0.055 ----- -0.327 RESID 15 (F): -1.350 0.128 0.159 -0.609 -0.335 -0.471 RESID 16 (G): 0.130 ----- -0.907 0.169 ----- -0.511 RESID 17 (Y): -1.500 ----- -0.168 0.480 -0.001 0.148 RESID 18 (A): 0.008 0.025 -0.250 -0.035 -0.138 -0.254 RESID 19 (A): -0.212 ----- ----- 0.361 -0.530 0.089 RESID 20 (L): -0.199 ----- ----- -5.905 ----- 0.380 RESID 21 (V): -1.150 ----- 0.759 -1.193 0.359 0.001 RESID 22 (A): 1.994 0.254 -0.233 -0.999 0.450 -0.353 RESID 23 (S): -2.419 -0.021 -0.971 -1.592 0.811 -0.235 RESID 24 (G): 2.181 ----- 0.821 0.281 ----- -0.277 RESID 25 (G): -0.822 ----- -0.611 -0.476 ----- 0.249 RESID 26 (I): -3.146 ----- -0.730 -1.498 -0.355 -0.023 RESID 27 (I): 1.345 ----- -0.098 -0.987 -0.155 -0.297 RESID 28 (G): -0.857 ----- -0.058 0.200 ----- 0.457 RESID 29 (Y): -0.922 ----- -1.491 -0.664 -0.173 -0.534 RESID 30 (V): 3.895 ----- 0.789 1.194 -1.216 -0.408 RESID 31 (K): 2.129 ----- 2.020 -0.467 0.679 0.458 RESID 32 (A): 1.829 -0.186 1.845 1.335 -0.120 0.121 RESID 33 (G): -0.890 ----- -0.445 -0.180 ----- -0.660 RESID 34 (S): 2.509 0.172 0.918 -0.265 0.538 -0.158 RESID 35 (V): 1.426 ----- ----- 1.934 -2.306 0.239 RESID 37 (S): -0.486 ----- ----- 0.337 -0.245 -0.277 RESID 38 (L): 3.335 ----- -1.607 -0.600 0.793 -0.133 RESID 39 (A): 0.629 ----- ----- -0.605 ----- 0.616 RESID 40 (A): -0.051 ----- 0.015 0.392 -0.368 0.188 RESID 41 (G): -2.774 ----- -0.928 0.068 ----- -0.443 RESID 42 (L): 0.137 ----- ----- -0.088 -0.315 -0.214 RESID 43 (L): -0.856 ----- 0.849 -1.025 -0.345 -0.106 RESID 44 (F): -0.417 0.127 0.443 -1.426 -0.207 0.000 RESID 45 (G): -0.550 ----- 0.680 -0.775 ----- 0.262 RESID 46 (S): -0.112 ----- -0.778 -0.243 0.117 0.072 RESID 47 (L): -1.693 ----- 0.668 -0.805 -0.652 -0.219 RESID 48 (A): 1.124 ----- 0.800 -0.263 -0.185 -0.440 RESID 49 (G): -1.234 ----- -0.836 -1.065 ----- 0.068 RESID 50 (L): -0.740 ----- -1.529 -0.211 1.191 -0.457 RESID 51 (G): -1.141 ----- -0.299 -0.990 ----- 0.329 RESID 52 (A): 1.245 -0.054 1.836 1.167 -1.102 0.380 RESID 53 (Y): 2.335 ----- 2.290 4.819 2.041 0.361 RESID 54 (Q): 0.786 ----- ----- -0.619 -2.416 0.449 RESID 55 (L): 1.196 -0.306 2.861 0.080 -2.112 0.115 RESID 56 (S): -4.477 ----- 2.464 0.400 -0.070 -0.815 RESID 57 (Q): 0.521 -0.109 2.329 -0.620 -0.657 -0.438 RESID 58 (D): -1.485 ----- ----- -2.637 ----- -0.285 RESID 59 (P): ----- ----- -0.814 ----- ----- ----- RESID 60 (R): -2.061 ----- -0.427 -1.487 -0.483 -0.151 RESID 61 (N): 0.223 ----- ----- -1.292 0.115 -0.395 RESID 62 (V): 0.082 ----- ----- -1.398 -0.644 0.168 RESID 63 (W): -0.164 0.168 -0.749 -1.286 -0.322 -0.522 RESID 64 (V): 0.121 ----- 0.881 0.610 0.360 -0.361 RESID 65 (F): 0.575 -0.237 0.958 0.214 -0.491 -0.444 RESID 66 (L): -0.874 ----- 0.982 -0.107 0.072 0.306 RESID 67 (A): 1.310 0.449 0.543 -0.594 ----- 0.110 RESID 68 (T): -4.277 ----- -0.751 -3.265 1.016 -0.040 RESID 69 (S): 2.111 ----- -1.222 -0.056 ----- -0.129 RESID 70 (G): 0.725 ----- 0.063 -0.678 ----- 0.360 RESID 71 (T): -0.919 ----- -0.452 0.318 -0.349 0.023 RESID 72 (L): -0.865 ----- 0.647 -1.249 ----- -0.285 RESID 73 (A): 2.592 ----- 1.780 1.416 -0.875 0.042 RESID 74 (G): -1.913 ----- ----- 0.337 ----- 0.479 RESID 75 (I): 0.999 ----- 1.261 1.138 -0.425 -0.301 RESID 76 (M): -0.056 ----- ----- 2.249 ----- 0.461 RESID 77 (G): 4.578 ----- ----- 1.417 ----- -0.041 RESID 78 (M): -1.122 ----- ----- -0.155 ----- -0.639 RESID 79 (R): 2.139 ----- ----- -6.223 ----- -0.267 RESID 81 (Y): ----- ----- 2.282 ----- ----- ----- RESID 82 (H): -0.944 ----- 0.289 -0.598 ----- -0.162 RESID 83 (S): 0.027 ----- 1.143 0.572 0.553 -0.903 RESID 84 (G): 0.413 ----- -0.022 0.208 ----- -0.641 RESID 85 (K): 1.438 ----- ----- 0.254 -0.215 -0.448 RESID 86 (F): -1.614 ----- ----- 0.472 -0.147 -0.519 RESID 87 (M): 1.774 ----- ----- -1.880 ----- -0.472 RESID 88 (P): ----- ----- -0.188 ----- ----- ----- RESID 89 (A): 3.028 ----- 1.915 -0.402 0.082 0.030 RESID 90 (G): 1.244 ----- 0.697 1.275 ----- 0.656 RESID 91 (L): -1.023 ----- -1.497 -1.549 0.148 -0.310 RESID 92 (I): -1.701 ----- -0.356 -3.106 1.480 -0.638 RESID 93 (A): 3.830 ----- -0.498 -2.504 1.198 -0.265 RESID 94 (G): 2.315 ----- -0.890 -1.400 ----- -0.157 RESID 95 (A): -1.541 ----- 0.310 ----- ----- 0.239 RESID 96 (S): 0.152 ----- -0.526 ----- ----- -0.338 RESID 97 (L): -0.085 ----- 0.951 ----- ----- 0.121 RESID 99 (M): -0.655 ----- 0.120 -1.324 ----- -0.646 RESID 100 (V): -0.452 ----- 0.693 -1.044 ----- -0.327 RESID 101 (A): 0.043 ----- 1.170 -0.092 ----- 0.251 RESID 102 (K): 2.302 ----- -0.941 -1.770 ----- -0.010 RESID 103 (V): 3.702 ----- -1.419 0.494 ----- 0.250 RESID 104 (G): 1.918 ----- 0.996 1.498 ----- 0.797 RESID 105 (V): 0.535 ----- 3.760 5.735 ----- 0.268 RESID 106 (S): 0.768 ----- 3.342 1.800 ----- -0.330 RESID 107 (M): -2.195 ----- 2.341 -0.153 ----- -0.536 RESID 108 (F): -3.282 ----- 1.919 2.172 ----- -0.369 RESID 109 (N): -4.762 ----- 0.793 0.122 -0.517 -0.732 RESID 110 (R): 0.517 ----- ----- -1.491 ----- -0.466 RESID 111 (P): ----- ----- -0.481 ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.947 ppm Count: 100 Average Difference: -0.223 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 35 Average Difference: -0.113 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 87 Average Difference: -0.313 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 98 Average Difference: 0.333 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 0.808 ppm Count: 58 Average Difference: 0.148 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 100 Average Difference: 0.121 +/- 0.375 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 173.540 2.630 RESID 3 (D): N 120.369 120.369 121.485 -1.116 RESID 3 (D): HA 4.150 4.150 5.112 -0.962 RESID 3 (D): C 176.980 176.980 175.548 1.432 RESID 3 (D): CA 54.837 54.837 53.924 0.913 RESID 3 (D): CB 40.796 40.796 42.209 -1.413 RESID 3 (D): H 8.275 8.275 8.556 -0.281 RESID 4 (T): N 114.220 114.220 114.243 -0.023 RESID 4 (T): HA 4.636 4.636 4.010 0.626 RESID 4 (T): C 175.530 175.530 174.367 1.163 RESID 4 (T): CA 62.790 62.790 63.050 -0.259 RESID 4 (T): CB 69.134 69.134 68.750 0.384 RESID 4 (T): H 7.990 7.990 8.492 -0.502 RESID 5 (S): N 117.664 117.664 118.652 -0.988 RESID 5 (S): HA 4.296 4.296 4.597 -0.301 RESID 5 (S): C 175.200 175.200 174.073 1.127 RESID 5 (S): CA 59.443 59.443 57.422 2.021 RESID 5 (S): CB 63.438 63.438 63.057 0.381 RESID 5 (S): H 8.255 8.255 8.691 -0.436 RESID 6 (S): N 117.093 117.093 117.215 -0.122 RESID 6 (S): HA 4.317 4.317 4.049 0.268 RESID 6 (S): C 174.770 174.770 173.879 0.891 RESID 6 (S): CA 58.737 58.737 59.407 -0.670 RESID 6 (S): CB 63.656 63.656 62.645 1.011 RESID 6 (S): H 8.050 8.050 8.485 -0.435 RESID 7 (V): N 119.995 119.995 113.766 6.229 RESID 7 (V): C 176.150 176.150 175.024 1.126 RESID 7 (V): CA 62.743 62.743 63.573 -0.830 RESID 7 (V): CB 32.215 32.215 30.414 1.801 RESID 7 (V): H 7.775 7.775 8.201 -0.426 RESID 8 (V): N 121.090 121.090 121.912 -0.822 RESID 8 (V): CA 60.910 60.910 59.596 1.315 RESID 8 (V): H 7.730 7.730 7.675 0.055 RESID 9 (P): C 178.410 178.410 177.418 0.992 RESID 9 (P): CA 63.510 63.510 62.150 1.360 RESID 10 (L): N 121.410 121.410 123.342 -1.932 RESID 10 (L): C 178.910 178.910 178.533 0.377 RESID 10 (L): CA 56.850 56.850 58.974 -2.124 RESID 10 (L): CB 41.445 41.445 41.937 -0.492 RESID 10 (L): H 7.930 7.930 8.580 -0.650 RESID 11 (H): N 116.900 116.900 116.894 0.006 RESID 11 (H): HA 4.631 4.631 4.381 0.250 RESID 11 (H): C 174.990 174.990 178.011 -3.021 RESID 11 (H): CA 57.000 57.000 59.743 -2.743 RESID 11 (H): CB 27.960 27.960 29.476 -1.516 RESID 11 (H): H 8.384 8.384 8.474 -0.090 RESID 12 (W): C 177.660 177.660 179.038 -1.378 RESID 13 (F): N 119.238 119.238 118.703 0.535 RESID 13 (F): HA 4.288 4.288 4.207 0.081 RESID 13 (F): C 177.410 177.410 178.197 -0.787 RESID 13 (F): CA 60.698 60.698 62.343 -1.645 RESID 13 (F): CB 38.344 38.344 38.682 -0.338 RESID 13 (F): H 7.883 7.883 8.772 -0.889 RESID 14 (G): N 107.209 107.209 106.389 0.820 RESID 14 (G): C 176.220 176.220 176.037 0.183 RESID 14 (G): CA 47.080 47.080 47.213 -0.133 RESID 14 (G): H 7.911 7.911 8.336 -0.425 RESID 15 (F): N 121.880 121.880 123.509 -1.629 RESID 15 (F): HA 4.413 4.413 4.314 0.099 RESID 15 (F): C 177.840 177.840 177.683 0.157 RESID 15 (F): CA 60.090 60.090 61.239 -1.149 RESID 15 (F): CB 38.849 38.849 39.325 -0.476 RESID 15 (F): H 7.900 7.900 8.512 -0.612 RESID 16 (G): N 107.640 107.640 106.762 0.878 RESID 16 (G): C 174.910 174.910 175.688 -0.778 RESID 16 (G): CA 47.330 47.330 47.108 0.222 RESID 16 (G): H 8.320 8.320 8.930 -0.610 RESID 17 (Y): N 121.804 121.804 123.643 -1.839 RESID 17 (Y): C 177.120 177.120 176.929 0.191 RESID 17 (Y): CA 61.670 61.670 60.983 0.686 RESID 17 (Y): CB 38.401 38.401 38.513 -0.112 RESID 17 (Y): H 8.365 8.365 8.359 0.006 RESID 18 (A): N 120.785 120.785 120.530 0.255 RESID 18 (A): HA 3.883 3.883 3.478 0.405 RESID 18 (A): C 178.790 178.790 179.047 -0.257 RESID 18 (A): CA 55.040 55.040 54.833 0.207 RESID 18 (A): CB 17.721 17.721 17.821 -0.100 RESID 18 (A): H 7.949 7.949 8.328 -0.379 RESID 19 (A): N 120.210 120.210 120.320 -0.110 RESID 19 (A): CA 54.850 54.850 54.461 0.389 RESID 19 (A): CB 17.721 17.721 18.011 -0.290 RESID 19 (A): H 7.870 7.870 7.927 -0.057 RESID 20 (L): N 120.090 120.090 119.988 0.102 RESID 20 (L): CA 52.000 52.000 57.805 -5.805 RESID 20 (L): H 8.000 8.000 7.672 0.328 RESID 21 (V): N 118.299 118.299 119.439 -1.140 RESID 21 (V): C 178.920 178.920 177.806 1.114 RESID 21 (V): CA 65.620 65.620 67.346 -1.726 RESID 21 (V): CB 31.277 31.277 31.312 -0.035 RESID 21 (V): H 7.947 7.947 7.843 0.104 RESID 22 (A): N 122.600 122.600 119.768 2.832 RESID 22 (A): HA 4.173 4.173 3.831 0.342 RESID 22 (A): C 179.540 179.540 179.190 0.350 RESID 22 (A): CA 54.208 54.208 55.045 -0.837 RESID 22 (A): CB 18.442 18.442 17.741 0.701 RESID 22 (A): H 7.819 7.819 7.926 -0.107 RESID 23 (S): N 113.502 113.502 115.376 -1.874 RESID 23 (S): HA 4.015 4.015 3.960 0.055 RESID 23 (S): C 175.890 175.890 176.734 -0.844 RESID 23 (S): CA 60.490 60.490 61.539 -1.049 RESID 23 (S): CB 63.510 63.510 62.762 0.748 RESID 23 (S): H 7.826 7.826 8.075 -0.249 RESID 24 (G): N 109.939 109.939 108.692 1.247 RESID 24 (G): C 176.180 176.180 175.466 0.714 RESID 24 (G): CA 46.650 46.650 46.639 0.011 RESID 24 (G): H 7.985 7.985 8.253 -0.268 RESID 25 (G): N 109.396 109.396 110.151 -0.755 RESID 25 (G): C 175.330 175.330 175.920 -0.590 RESID 25 (G): CA 46.170 46.170 46.643 -0.473 RESID 25 (G): H 8.235 8.235 7.875 0.360 RESID 26 (I): N 120.211 120.211 123.084 -2.873 RESID 26 (I): C 177.400 177.400 178.144 -0.744 RESID 26 (I): CA 63.830 63.830 65.638 -1.808 RESID 26 (I): CB 37.839 37.839 38.148 -0.309 RESID 26 (I): H 7.998 7.998 7.986 0.012 RESID 27 (I): N 120.051 120.051 119.220 0.831 RESID 27 (I): C 177.900 177.900 177.423 0.477 RESID 27 (I): CA 63.850 63.850 64.991 -1.141 RESID 27 (I): CB 36.830 36.830 37.386 -0.556 RESID 27 (I): H 7.998 7.998 8.225 -0.227 RESID 28 (G): N 107.531 107.531 107.615 -0.084 RESID 28 (G): C 176.120 176.120 176.160 -0.040 RESID 28 (G): CA 46.800 46.800 46.534 0.266 RESID 28 (G): H 7.983 7.983 7.424 0.559 RESID 29 (Y): N 120.900 120.900 122.021 -1.121 RESID 29 (Y): C 176.530 176.530 177.649 -1.119 RESID 29 (Y): CA 60.730 60.730 61.286 -0.556 RESID 29 (Y): CB 38.488 38.488 38.665 -0.177 RESID 29 (Y): H 7.726 7.726 8.034 -0.308 RESID 30 (V): N 117.958 117.958 114.975 2.983 RESID 30 (V): C 177.600 177.600 176.775 0.825 RESID 30 (V): CA 64.375 64.375 64.319 0.056 RESID 30 (V): CB 31.421 31.421 32.559 -1.138 RESID 30 (V): H 7.849 7.849 8.383 -0.534 RESID 31 (K): N 120.116 120.116 117.326 2.790 RESID 31 (K): C 177.090 177.090 174.815 2.275 RESID 31 (K): CA 57.770 57.770 58.164 -0.394 RESID 31 (K): CB 32.215 32.215 31.684 0.531 RESID 31 (K): H 8.072 8.072 7.734 0.338 RESID 32 (A): N 122.082 122.082 120.077 2.005 RESID 32 (A): HA 4.241 4.241 4.382 -0.141 RESID 32 (A): C 178.780 178.780 178.490 0.290 RESID 32 (A): CA 53.260 53.260 52.042 1.218 RESID 32 (A): CB 18.730 18.730 18.512 0.218 RESID 32 (A): H 7.786 7.786 7.534 0.252 RESID 33 (G): N 106.746 106.746 109.645 -2.899 RESID 33 (G): C 174.790 174.790 175.378 -0.588 RESID 33 (G): CA 45.820 45.820 46.333 -0.513 RESID 33 (G): H 7.964 7.964 8.512 -0.548 RESID 34 (S): N 115.541 115.541 112.275 3.266 RESID 34 (S): HA 4.491 4.491 4.356 0.135 RESID 34 (S): C 174.920 174.920 173.800 1.120 RESID 34 (S): CA 58.730 58.730 58.934 -0.204 RESID 34 (S): CB 63.798 63.798 62.820 0.978 RESID 34 (S): H 8.049 8.049 8.195 -0.146 RESID 35 (V): N 121.887 121.887 121.546 0.341 RESID 35 (V): CA 65.330 65.330 63.913 1.417 RESID 35 (V): CB 29.330 29.330 31.295 -1.965 RESID 35 (V): H 8.332 8.332 8.110 0.222 RESID 37 (S): N 113.762 113.762 114.477 -0.715 RESID 37 (S): CA 61.130 61.130 60.717 0.413 RESID 37 (S): CB 62.789 62.789 62.557 0.232 RESID 37 (S): H 7.924 7.924 8.168 -0.244 RESID 38 (L): N 124.450 124.450 121.830 2.620 RESID 38 (L): C 176.440 176.440 177.994 -1.554 RESID 38 (L): CA 57.360 57.360 57.986 -0.625 RESID 38 (L): CB 41.805 41.805 41.751 0.054 RESID 38 (L): H 8.108 8.108 8.069 0.039 RESID 39 (A): N 121.290 121.290 120.290 1.000 RESID 39 (A): CA 54.610 54.610 55.157 -0.547 RESID 39 (A): H 8.250 8.250 7.612 0.638 RESID 40 (A): N 120.070 120.070 120.310 -0.240 RESID 40 (A): C 179.910 179.910 179.948 -0.038 RESID 40 (A): CA 55.110 55.110 54.918 0.192 RESID 40 (A): CB 18.081 18.081 18.509 -0.428 RESID 40 (A): H 8.145 8.145 8.013 0.132 RESID 41 (G): N 104.977 104.977 107.803 -2.826 RESID 41 (G): C 174.870 174.870 175.870 -1.000 RESID 41 (G): CA 46.925 46.925 47.092 -0.167 RESID 41 (G): H 8.103 8.103 8.626 -0.523 RESID 42 (L): N 122.431 122.431 122.242 0.189 RESID 42 (L): CA 57.330 57.330 57.943 -0.612 RESID 42 (L): CB 41.805 41.805 41.969 -0.164 RESID 42 (L): H 7.796 7.796 7.847 -0.051 RESID 43 (L): N 119.483 119.483 120.200 -0.717 RESID 43 (L): C 179.910 179.910 179.241 0.669 RESID 43 (L): CA 57.770 57.770 58.524 -0.754 RESID 43 (L): CB 41.372 41.372 41.037 0.335 RESID 43 (L): H 7.862 7.862 7.920 -0.058 RESID 44 (F): N 117.117 117.117 116.283 0.834 RESID 44 (F): HA 4.371 4.371 4.324 0.047 RESID 44 (F): C 178.530 178.530 178.205 0.325 RESID 44 (F): CA 60.150 60.150 61.373 -1.223 RESID 44 (F): CB 38.128 38.128 37.789 0.339 RESID 44 (F): H 8.343 8.343 8.863 -0.520 RESID 45 (G): N 107.605 107.605 109.397 -1.792 RESID 45 (G): C 176.400 176.400 176.039 0.361 RESID 45 (G): CA 46.750 46.750 47.505 -0.755 RESID 45 (G): H 8.150 8.150 7.567 0.583 RESID 46 (S): N 117.713 117.713 117.231 0.482 RESID 46 (S): C 176.130 176.130 176.729 -0.599 RESID 46 (S): CA 61.240 61.240 61.164 0.076 RESID 46 (S): CB 63.294 63.294 62.980 0.313 RESID 46 (S): H 7.942 7.942 7.783 0.159 RESID 47 (L): N 121.618 121.618 122.067 -0.449 RESID 47 (L): C 178.510 178.510 177.480 1.030 RESID 47 (L): CA 56.760 56.760 57.953 -1.193 RESID 47 (L): CB 41.156 41.156 41.829 -0.673 RESID 47 (L): H 7.910 7.910 8.104 -0.194 RESID 48 (A): N 121.557 121.557 120.784 0.773 RESID 48 (A): C 180.040 180.040 179.410 0.630 RESID 48 (A): CA 54.550 54.550 55.178 -0.628 RESID 48 (A): CB 18.081 18.081 18.214 -0.133 RESID 48 (A): H 7.878 7.878 8.341 -0.463 RESID 49 (G): N 106.435 106.435 107.417 -0.982 RESID 49 (G): C 175.740 175.740 176.144 -0.404 RESID 49 (G): CA 46.280 46.280 47.148 -0.868 RESID 49 (G): H 8.085 8.085 8.115 -0.030 RESID 50 (L): N 121.230 121.230 123.488 -2.258 RESID 50 (L): C 178.390 178.390 179.219 -0.829 RESID 50 (L): CA 56.430 56.430 56.471 -0.041 RESID 50 (L): CB 41.661 41.661 40.877 0.784 RESID 50 (L): H 7.770 7.770 7.821 -0.051 RESID 51 (G): N 106.525 106.525 106.841 -0.316 RESID 51 (G): C 174.820 174.820 176.406 -1.586 RESID 51 (G): CA 46.290 46.290 47.133 -0.843 RESID 51 (G): H 8.090 8.090 7.832 0.258 RESID 52 (A): N 122.773 122.773 125.991 -3.218 RESID 52 (A): HA 4.102 4.102 4.273 -0.171 RESID 52 (A): C 178.320 178.320 178.688 -0.368 RESID 52 (A): CA 53.420 53.420 54.097 -0.677 RESID 52 (A): CB 18.442 18.442 18.233 0.209 RESID 52 (A): H 7.819 7.819 8.057 -0.238 RESID 53 (Y): N 118.481 118.481 116.814 1.667 RESID 53 (Y): C 176.390 176.390 176.280 0.110 RESID 53 (Y): CA 59.000 59.000 62.089 -3.088 RESID 53 (Y): CB 38.344 38.344 39.302 -0.958 RESID 53 (Y): H 7.794 7.794 7.609 0.185 RESID 54 (Q): N 120.770 120.770 111.768 9.002 RESID 54 (Q): CA 56.560 56.560 56.181 0.379 RESID 54 (Q): CB 28.648 28.648 30.558 -1.910 RESID 54 (Q): H 8.033 8.033 8.280 -0.247 RESID 55 (L): N 121.847 121.847 121.366 0.481 RESID 55 (L): HA 4.170 4.170 4.102 0.068 RESID 55 (L): C 177.790 177.790 176.644 1.146 RESID 55 (L): CA 56.010 56.010 57.541 -1.530 RESID 55 (L): CB 41.805 41.805 42.383 -0.578 RESID 55 (L): H 8.018 8.018 7.985 0.033 RESID 56 (S): N 113.937 113.937 111.371 2.566 RESID 56 (S): C 174.710 174.710 172.182 2.528 RESID 56 (S): CA 59.050 59.050 58.940 0.110 RESID 56 (S): CB 63.554 63.554 64.555 -1.001 RESID 56 (S): H 7.892 7.892 7.501 0.391 RESID 57 (Q): N 120.154 120.154 122.232 -2.078 RESID 57 (Q): HA 4.243 4.243 4.331 -0.088 RESID 57 (Q): C 175.760 175.760 173.726 2.034 RESID 57 (Q): CA 55.650 55.650 56.203 -0.553 RESID 57 (Q): CB 29.548 29.548 30.316 -0.768 RESID 57 (Q): H 7.625 7.625 8.637 -1.012 RESID 58 (D): N 120.090 120.090 119.866 0.224 RESID 58 (D): CA 52.000 52.000 55.354 -3.354 RESID 58 (D): H 8.000 8.000 8.415 -0.415 RESID 59 (P): C 177.890 177.890 178.402 -0.512 RESID 60 (R): N 117.806 117.806 119.186 -1.380 RESID 60 (R): C 178.330 178.330 178.435 -0.105 RESID 60 (R): CA 58.895 58.895 60.450 -1.555 RESID 60 (R): CB 29.202 29.202 29.600 -0.398 RESID 60 (R): H 8.402 8.402 8.582 -0.180 RESID 61 (N): N 116.920 116.920 116.418 0.502 RESID 61 (N): CA 55.300 55.300 56.220 -0.920 RESID 61 (N): CB 38.067 38.067 37.698 0.369 RESID 61 (N): H 7.930 7.930 8.297 -0.367 RESID 62 (V): N 120.795 120.795 118.524 2.271 RESID 62 (V): CA 65.927 65.927 65.215 0.713 RESID 62 (V): CB 30.994 30.994 31.068 -0.074 RESID 62 (V): H 7.783 7.783 7.580 0.203 RESID 63 (W): N 120.550 120.550 121.539 -0.989 RESID 63 (W): HA 4.417 4.417 4.310 0.107 RESID 63 (W): C 177.850 177.850 178.273 -0.423 RESID 63 (W): CA 60.130 60.130 61.862 -1.732 RESID 63 (W): CB 29.313 29.313 29.366 -0.053 RESID 63 (W): H 7.760 7.760 7.373 0.387 RESID 64 (V): N 117.896 117.896 116.523 1.373 RESID 64 (V): C 179.270 179.270 177.517 1.753 RESID 64 (V): CA 66.530 66.530 66.620 -0.090 RESID 64 (V): CB 31.308 31.308 31.149 0.159 RESID 64 (V): H 7.905 7.905 8.409 -0.504 RESID 65 (F): N 122.086 122.086 119.872 2.214 RESID 65 (F): HA 4.225 4.225 4.348 -0.123 RESID 65 (F): C 177.760 177.760 177.305 0.455 RESID 65 (F): CA 61.290 61.290 61.553 -0.264 RESID 65 (F): CB 38.560 38.560 39.015 -0.455 RESID 65 (F): H 7.857 7.857 7.807 0.050 RESID 66 (L): N 121.304 121.304 122.418 -1.114 RESID 66 (L): C 179.060 179.060 178.538 0.522 RESID 66 (L): CA 57.800 57.800 57.371 0.429 RESID 66 (L): CB 41.300 41.300 41.043 0.257 RESID 66 (L): H 8.326 8.326 8.479 -0.153 RESID 67 (A): N 120.420 120.420 119.559 0.861 RESID 67 (A): HA 4.396 4.396 3.870 0.526 RESID 67 (A): C 180.180 180.180 179.475 0.705 RESID 67 (A): CA 54.590 54.590 55.000 -0.410 RESID 67 (A): H 8.283 8.283 8.030 0.253 RESID 68 (T): N 111.152 111.152 115.865 -4.713 RESID 68 (T): C 175.830 175.830 176.528 -0.698 RESID 68 (T): CA 64.159 64.159 67.620 -3.461 RESID 68 (T): CB 69.711 69.711 68.718 0.993 RESID 68 (T): H 7.951 7.951 7.898 0.053 RESID 69 (S): N 117.883 117.883 115.275 2.608 RESID 69 (S): C 176.000 176.000 177.034 -1.034 RESID 69 (S): CA 60.730 60.730 61.255 -0.525 RESID 69 (S): H 7.839 7.839 8.189 -0.350 RESID 70 (G): N 111.078 111.078 111.273 -0.195 RESID 70 (G): C 175.830 175.830 175.591 0.239 RESID 70 (G): CA 46.710 46.710 47.702 -0.992 RESID 70 (G): H 8.269 8.269 8.149 0.120 RESID 71 (T): N 117.727 117.727 115.654 2.073 RESID 71 (T): C 176.110 176.110 176.528 -0.418 RESID 71 (T): CA 66.178 66.178 64.750 1.428 RESID 71 (T): CB 68.630 68.630 68.591 0.039 RESID 71 (T): H 7.823 7.823 7.861 -0.038 RESID 72 (L): N 121.422 121.422 122.637 -1.215 RESID 72 (L): C 178.620 178.620 178.301 0.319 RESID 72 (L): CA 57.690 57.690 58.455 -0.765 RESID 72 (L): H 7.846 7.846 8.005 -0.159 RESID 73 (A): N 121.160 121.160 118.493 2.667 RESID 73 (A): C 180.440 180.440 179.919 0.521 RESID 73 (A): CA 55.180 55.180 54.022 1.158 RESID 73 (A): CB 17.865 17.865 18.440 -0.575 RESID 73 (A): H 8.050 8.050 8.061 -0.011 RESID 74 (G): N 106.017 106.017 108.946 -2.929 RESID 74 (G): CA 47.010 47.010 46.886 0.123 RESID 74 (G): H 8.132 8.132 7.704 0.428 RESID 75 (I): N 122.030 122.030 120.318 1.712 RESID 75 (I): C 178.530 178.530 176.863 1.667 RESID 75 (I): CA 64.730 64.730 63.370 1.360 RESID 75 (I): CB 37.767 37.767 38.074 -0.307 RESID 75 (I): H 7.930 7.930 7.990 -0.060 RESID 76 (M): N 117.920 117.920 117.988 -0.068 RESID 76 (M): CA 57.810 57.810 55.102 2.708 RESID 76 (M): H 8.140 8.140 7.514 0.625 RESID 77 (G): N 109.118 109.118 106.833 2.285 RESID 77 (G): CA 45.771 45.771 44.683 1.088 RESID 77 (G): H 7.920 7.920 8.279 -0.359 RESID 78 (M): N 119.220 119.220 119.296 -0.076 RESID 78 (M): CA 55.810 55.810 57.599 -1.790 RESID 78 (M): H 7.950 7.950 8.398 -0.448 RESID 79 (R): N 120.090 120.090 116.939 3.151 RESID 79 (R): CA 52.000 52.000 56.298 -4.298 RESID 79 (R): H 8.000 8.000 7.912 0.088 RESID 81 (Y): C 176.310 176.310 175.325 0.985 RESID 82 (H): N 118.270 118.270 118.968 -0.698 RESID 82 (H): C 174.940 174.940 173.857 1.083 RESID 82 (H): CA 55.850 55.850 56.021 -0.171 RESID 82 (H): H 8.130 8.130 8.538 -0.408 RESID 83 (S): N 115.818 115.818 115.601 0.217 RESID 83 (S): C 175.470 175.470 174.359 1.111 RESID 83 (S): CA 59.430 59.430 58.328 1.103 RESID 83 (S): CB 63.870 63.870 63.011 0.859 RESID 83 (S): H 8.007 8.007 7.975 0.032 RESID 84 (G): N 110.518 110.518 109.047 1.471 RESID 84 (G): C 174.740 174.740 174.905 -0.165 RESID 84 (G): CA 45.930 45.930 45.972 -0.042 RESID 84 (G): H 8.099 8.099 7.955 0.144 RESID 85 (K): N 120.088 120.088 117.600 2.488 RESID 85 (K): CA 56.443 56.443 56.626 -0.183 RESID 85 (K): CB 32.359 32.359 33.097 -0.738 RESID 85 (K): H 7.810 7.810 7.604 0.206 RESID 86 (F): N 118.766 118.766 116.626 2.140 RESID 86 (F): CA 57.810 57.810 56.731 1.079 RESID 86 (F): CB 39.281 39.281 37.885 1.396 RESID 86 (F): H 7.911 7.911 7.569 0.342 RESID 87 (M): N 120.600 120.600 119.019 1.581 RESID 87 (M): CA 53.150 53.150 55.609 -2.459 RESID 87 (M): H 7.670 7.670 7.930 -0.260 RESID 88 (P): C 176.820 176.820 176.561 0.259 RESID 89 (A): N 124.300 124.300 120.012 4.288 RESID 89 (A): C 179.480 179.480 176.693 2.787 RESID 89 (A): CA 53.390 53.390 51.792 1.598 RESID 89 (A): CB 18.802 18.802 19.243 -0.441 RESID 89 (A): H 8.302 8.302 7.583 0.719 RESID 90 (G): N 107.011 107.011 106.949 0.062 RESID 90 (G): C 174.920 174.920 174.646 0.274 RESID 90 (G): CA 45.880 45.880 45.125 0.755 RESID 90 (G): H 8.341 8.341 8.178 0.163 RESID 91 (L): N 120.873 120.873 120.621 0.252 RESID 91 (L): C 177.250 177.250 178.772 -1.522 RESID 91 (L): CA 56.100 56.100 58.384 -2.284 RESID 91 (L): CB 42.094 42.094 42.001 0.093 RESID 91 (L): H 7.732 7.732 7.926 -0.194 RESID 92 (I): N 118.245 118.245 118.515 -0.270 RESID 92 (I): C 177.130 177.130 176.987 0.143 RESID 92 (I): CA 60.914 60.914 63.981 -3.067 RESID 92 (I): CB 38.128 38.128 37.582 0.546 RESID 92 (I): H 7.668 7.668 8.052 -0.384 RESID 93 (A): N 127.523 127.523 122.632 4.891 RESID 93 (A): C 179.370 179.370 179.572 -0.202 RESID 93 (A): CA 52.838 52.838 55.768 -2.930 RESID 93 (A): CB 19.019 19.019 17.545 1.474 RESID 93 (A): H 8.110 8.110 8.348 -0.238 RESID 94 (G): N 109.013 109.013 106.545 2.468 RESID 94 (G): C 175.290 175.290 176.161 -0.871 RESID 94 (G): CA 45.420 45.420 46.803 -1.383 RESID 94 (G): H 8.180 8.180 8.345 -0.165 RESID 95 (A): N 123.130 123.130 124.453 -1.323 RESID 95 (A): C 180.040 180.040 179.787 0.253 RESID 95 (A): H 8.230 8.230 7.978 0.252 RESID 96 (S): N 114.606 114.606 114.396 0.210 RESID 96 (S): C 176.140 176.140 176.546 -0.406 RESID 96 (S): H 7.915 7.915 8.315 -0.400 RESID 97 (L): N 122.651 122.651 122.654 -0.003 RESID 97 (L): C 179.140 179.140 178.537 0.603 RESID 97 (L): H 8.066 8.066 8.107 -0.041 RESID 99 (M): N 118.381 118.381 118.581 -0.200 RESID 99 (M): C 178.830 178.830 178.458 0.372 RESID 99 (M): CA 58.730 58.730 59.840 -1.110 RESID 99 (M): H 7.682 7.682 8.229 -0.547 RESID 100 (V): N 118.713 118.713 119.648 -0.935 RESID 100 (V): C 177.930 177.930 177.710 0.220 RESID 100 (V): CA 66.230 66.230 66.248 -0.018 RESID 100 (V): H 7.821 7.821 8.188 -0.367 RESID 101 (A): N 122.160 122.160 122.194 -0.034 RESID 101 (A): C 180.470 180.470 179.611 0.859 RESID 101 (A): CA 55.340 55.340 55.604 -0.264 RESID 101 (A): H 8.110 8.110 8.045 0.065 RESID 102 (K): N 120.260 120.260 118.490 1.770 RESID 102 (K): C 177.490 177.490 179.261 -1.771 RESID 102 (K): CA 57.490 57.490 59.277 -1.787 RESID 102 (K): H 7.870 7.870 7.989 -0.119 RESID 103 (V): N 120.410 120.410 118.188 2.222 RESID 103 (V): C 176.240 176.240 178.384 -2.144 RESID 103 (V): CA 65.720 65.720 65.811 -0.091 RESID 103 (V): H 7.990 7.990 8.029 -0.039 RESID 104 (G): N 108.926 108.926 107.103 1.823 RESID 104 (G): C 175.150 175.150 175.756 -0.606 RESID 104 (G): CA 47.650 47.650 46.648 1.002 RESID 104 (G): H 8.477 8.477 7.916 0.561 RESID 105 (V): N 119.350 119.350 121.203 -1.853 RESID 105 (V): C 178.390 178.390 176.855 1.535 RESID 105 (V): CA 66.140 66.140 64.886 1.254 RESID 105 (V): H 8.310 8.310 8.126 0.184 RESID 106 (S): N 115.964 115.964 113.415 2.549 RESID 106 (S): C 177.250 177.250 172.993 4.257 RESID 106 (S): CA 61.130 61.130 58.456 2.675 RESID 106 (S): H 7.815 7.815 8.029 -0.214 RESID 107 (M): N 120.190 120.190 123.253 -3.063 RESID 107 (M): C 177.190 177.190 174.056 3.134 RESID 107 (M): CA 57.450 57.450 56.063 1.387 RESID 107 (M): H 7.820 7.820 8.271 -0.451 RESID 108 (F): N 117.325 117.325 119.821 -2.496 RESID 108 (F): C 175.740 175.740 173.652 2.088 RESID 108 (F): CA 58.870 58.870 58.711 0.159 RESID 108 (F): H 7.735 7.735 8.607 -0.872 RESID 109 (N): N 118.878 118.878 121.343 -2.465 RESID 109 (N): C 174.830 174.830 174.393 0.437 RESID 109 (N): CA 53.060 53.060 53.507 -0.447 RESID 109 (N): CB 39.065 39.065 39.477 -0.412 RESID 109 (N): H 7.907 7.907 8.190 -0.283 RESID 110 (R): N 122.870 122.870 118.492 4.378 RESID 110 (R): CA 54.150 54.150 54.836 -0.686 RESID 110 (R): H 7.894 7.894 7.902 -0.008 RESID 111 (P): C 176.590 176.590 176.070 0.520 N HA C CA CB H RESID 3 (D): -1.116 -0.962 1.432 0.913 -1.413 -0.281 RESID 4 (T): -0.023 0.626 1.163 -0.259 0.384 -0.502 RESID 5 (S): -0.988 -0.301 1.127 2.021 0.381 -0.436 RESID 6 (S): -0.122 0.268 0.891 -0.670 1.011 -0.435 RESID 7 (V): 6.229 ----- 1.126 -0.830 1.801 -0.426 RESID 8 (V): -0.822 ----- ----- 1.315 ----- 0.055 RESID 9 (P): ----- ----- 0.992 1.360 ----- ----- RESID 10 (L): -1.932 ----- 0.377 -2.124 -0.492 -0.650 RESID 11 (H): 0.006 0.250 -3.021 -2.743 -1.516 -0.090 RESID 12 (W): ----- ----- -1.378 ----- ----- ----- RESID 13 (F): 0.535 0.081 -0.787 -1.645 -0.338 -0.889 RESID 14 (G): 0.820 ----- 0.183 -0.133 ----- -0.425 RESID 15 (F): -1.629 0.099 0.157 -1.149 -0.476 -0.612 RESID 16 (G): 0.878 ----- -0.778 0.222 ----- -0.610 RESID 17 (Y): -1.839 ----- 0.191 0.686 -0.112 0.006 RESID 18 (A): 0.255 0.405 -0.257 0.207 -0.100 -0.379 RESID 19 (A): -0.110 ----- ----- 0.389 -0.290 -0.057 RESID 20 (L): 0.102 ----- ----- -5.805 ----- 0.328 RESID 21 (V): -1.140 ----- 1.114 -1.726 -0.035 0.104 RESID 22 (A): 2.832 0.342 0.350 -0.837 0.701 -0.107 RESID 23 (S): -1.874 0.055 -0.844 -1.049 0.748 -0.249 RESID 24 (G): 1.247 ----- 0.714 0.011 ----- -0.268 RESID 25 (G): -0.755 ----- -0.590 -0.473 ----- 0.360 RESID 26 (I): -2.873 ----- -0.744 -1.808 -0.309 0.012 RESID 27 (I): 0.831 ----- 0.477 -1.141 -0.556 -0.227 RESID 28 (G): -0.084 ----- -0.040 0.266 ----- 0.559 RESID 29 (Y): -1.121 ----- -1.119 -0.556 -0.177 -0.308 RESID 30 (V): 2.983 ----- 0.825 0.056 -1.138 -0.534 RESID 31 (K): 2.790 ----- 2.275 -0.394 0.531 0.338 RESID 32 (A): 2.005 -0.141 0.290 1.218 0.218 0.252 RESID 33 (G): -2.899 ----- -0.588 -0.513 ----- -0.548 RESID 34 (S): 3.266 0.135 1.120 -0.204 0.978 -0.146 RESID 35 (V): 0.341 ----- ----- 1.417 -1.965 0.222 RESID 37 (S): -0.715 ----- ----- 0.413 0.232 -0.244 RESID 38 (L): 2.620 ----- -1.554 -0.625 0.054 0.039 RESID 39 (A): 1.000 ----- ----- -0.547 ----- 0.638 RESID 40 (A): -0.240 ----- -0.038 0.192 -0.428 0.132 RESID 41 (G): -2.826 ----- -1.000 -0.167 ----- -0.523 RESID 42 (L): 0.189 ----- ----- -0.612 -0.164 -0.051 RESID 43 (L): -0.717 ----- 0.669 -0.754 0.335 -0.058 RESID 44 (F): 0.834 0.047 0.325 -1.223 0.339 -0.520 RESID 45 (G): -1.792 ----- 0.361 -0.755 ----- 0.583 RESID 46 (S): 0.482 ----- -0.599 0.076 0.313 0.159 RESID 47 (L): -0.449 ----- 1.030 -1.193 -0.673 -0.194 RESID 48 (A): 0.773 ----- 0.630 -0.628 -0.133 -0.463 RESID 49 (G): -0.982 ----- -0.404 -0.868 ----- -0.030 RESID 50 (L): -2.258 ----- -0.829 -0.041 0.784 -0.051 RESID 51 (G): -0.316 ----- -1.586 -0.843 ----- 0.258 RESID 52 (A): -3.218 -0.171 -0.368 -0.677 0.209 -0.238 RESID 53 (Y): 1.667 ----- 0.110 -3.088 -0.958 0.185 RESID 54 (Q): 9.002 ----- ----- 0.379 -1.910 -0.247 RESID 55 (L): 0.481 0.068 1.146 -1.530 -0.578 0.033 RESID 56 (S): 2.566 ----- 2.528 0.110 -1.001 0.391 RESID 57 (Q): -2.078 -0.088 2.034 -0.553 -0.768 -1.012 RESID 58 (D): 0.224 ----- ----- -3.354 ----- -0.415 RESID 59 (P): ----- ----- -0.512 ----- ----- ----- RESID 60 (R): -1.380 ----- -0.105 -1.555 -0.398 -0.180 RESID 61 (N): 0.502 ----- ----- -0.920 0.369 -0.367 RESID 62 (V): 2.271 ----- ----- 0.713 -0.074 0.203 RESID 63 (W): -0.989 0.107 -0.423 -1.732 -0.053 0.387 RESID 64 (V): 1.373 ----- 1.753 -0.090 0.159 -0.504 RESID 65 (F): 2.214 -0.123 0.455 -0.264 -0.455 0.050 RESID 66 (L): -1.114 ----- 0.522 0.429 0.257 -0.153 RESID 67 (A): 0.861 0.526 0.705 -0.410 ----- 0.253 RESID 68 (T): -4.713 ----- -0.698 -3.461 0.993 0.053 RESID 69 (S): 2.608 ----- -1.034 -0.525 ----- -0.350 RESID 70 (G): -0.195 ----- 0.239 -0.992 ----- 0.120 RESID 71 (T): 2.073 ----- -0.418 1.428 0.039 -0.038 RESID 72 (L): -1.215 ----- 0.319 -0.765 ----- -0.159 RESID 73 (A): 2.667 ----- 0.521 1.158 -0.575 -0.011 RESID 74 (G): -2.929 ----- ----- 0.123 ----- 0.428 RESID 75 (I): 1.712 ----- 1.667 1.360 -0.307 -0.060 RESID 76 (M): -0.068 ----- ----- 2.708 ----- 0.625 RESID 77 (G): 2.285 ----- ----- 1.088 ----- -0.359 RESID 78 (M): -0.076 ----- ----- -1.790 ----- -0.448 RESID 79 (R): 3.151 ----- ----- -4.298 ----- 0.088 RESID 81 (Y): ----- ----- 0.985 ----- ----- ----- RESID 82 (H): -0.698 ----- 1.083 -0.171 ----- -0.408 RESID 83 (S): 0.217 ----- 1.111 1.103 0.859 0.032 RESID 84 (G): 1.471 ----- -0.165 -0.042 ----- 0.144 RESID 85 (K): 2.488 ----- ----- -0.183 -0.738 0.206 RESID 86 (F): 2.140 ----- ----- 1.079 1.396 0.342 RESID 87 (M): 1.581 ----- ----- -2.459 ----- -0.260 RESID 88 (P): ----- ----- 0.259 ----- ----- ----- RESID 89 (A): 4.288 ----- 2.787 1.598 -0.441 0.719 RESID 90 (G): 0.062 ----- 0.274 0.755 ----- 0.163 RESID 91 (L): 0.252 ----- -1.522 -2.284 0.093 -0.194 RESID 92 (I): -0.270 ----- 0.143 -3.067 0.546 -0.384 RESID 93 (A): 4.891 ----- -0.202 -2.930 1.474 -0.238 RESID 94 (G): 2.468 ----- -0.871 -1.383 ----- -0.165 RESID 95 (A): -1.323 ----- 0.253 ----- ----- 0.252 RESID 96 (S): 0.210 ----- -0.406 ----- ----- -0.400 RESID 97 (L): -0.003 ----- 0.603 ----- ----- -0.041 RESID 99 (M): -0.200 ----- 0.372 -1.110 ----- -0.547 RESID 100 (V): -0.935 ----- 0.220 -0.018 ----- -0.367 RESID 101 (A): -0.034 ----- 0.859 -0.264 ----- 0.065 RESID 102 (K): 1.770 ----- -1.771 -1.787 ----- -0.119 RESID 103 (V): 2.222 ----- -2.144 -0.091 ----- -0.039 RESID 104 (G): 1.823 ----- -0.606 1.002 ----- 0.561 RESID 105 (V): -1.853 ----- 1.535 1.254 ----- 0.184 RESID 106 (S): 2.549 ----- 4.257 2.675 ----- -0.214 RESID 107 (M): -3.063 ----- 3.134 1.387 ----- -0.451 RESID 108 (F): -2.496 ----- 2.088 0.159 ----- -0.872 RESID 109 (N): -2.465 ----- 0.437 -0.447 -0.412 -0.283 RESID 110 (R): 4.378 ----- ----- -0.686 ----- -0.008 RESID 111 (P): ----- ----- 0.520 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 100 Average Difference: -0.385 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 35 Average Difference: -0.129 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 87 Average Difference: -0.298 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 98 Average Difference: 0.449 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 0.763 ppm Count: 58 Average Difference: 0.065 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 100 Average Difference: 0.103 +/- 0.351 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 173.890 2.280 RESID 3 (D): N 120.369 120.369 120.295 0.074 RESID 3 (D): HA 4.150 4.150 4.574 -0.424 RESID 3 (D): C 176.980 176.980 174.772 2.208 RESID 3 (D): CA 54.837 54.837 53.397 1.440 RESID 3 (D): CB 40.796 40.796 41.563 -0.767 RESID 3 (D): H 8.275 8.275 8.047 0.228 RESID 4 (T): N 114.220 114.220 116.959 -2.739 RESID 4 (T): HA 4.636 4.636 4.050 0.586 RESID 4 (T): C 175.530 175.530 174.916 0.614 RESID 4 (T): CA 62.790 62.790 62.492 0.298 RESID 4 (T): CB 69.134 69.134 69.228 -0.094 RESID 4 (T): H 7.990 7.990 8.383 -0.393 RESID 5 (S): N 117.664 117.664 118.065 -0.401 RESID 5 (S): HA 4.296 4.296 4.341 -0.045 RESID 5 (S): C 175.200 175.200 175.048 0.152 RESID 5 (S): CA 59.443 59.443 58.611 0.832 RESID 5 (S): CB 63.438 63.438 64.010 -0.572 RESID 5 (S): H 8.255 8.255 8.316 -0.061 RESID 6 (S): N 117.093 117.093 118.057 -0.964 RESID 6 (S): HA 4.317 4.317 4.305 0.012 RESID 6 (S): C 174.770 174.770 174.787 -0.017 RESID 6 (S): CA 58.737 58.737 59.051 -0.314 RESID 6 (S): CB 63.656 63.656 61.822 1.834 RESID 6 (S): H 8.050 8.050 8.758 -0.708 RESID 7 (V): N 119.995 119.995 118.450 1.545 RESID 7 (V): C 176.150 176.150 175.552 0.598 RESID 7 (V): CA 62.743 62.743 65.207 -2.464 RESID 7 (V): CB 32.215 32.215 30.230 1.985 RESID 7 (V): H 7.775 7.775 8.783 -1.008 RESID 8 (V): N 121.090 121.090 118.644 2.446 RESID 8 (V): CA 60.910 60.910 61.590 -0.680 RESID 8 (V): H 7.730 7.730 8.071 -0.341 RESID 9 (P): C 178.410 178.410 177.735 0.675 RESID 9 (P): CA 63.510 63.510 61.663 1.847 RESID 10 (L): N 121.410 121.410 120.757 0.653 RESID 10 (L): C 178.910 178.910 179.013 -0.103 RESID 10 (L): CA 56.850 56.850 59.121 -2.271 RESID 10 (L): CB 41.445 41.445 40.889 0.556 RESID 10 (L): H 7.930 7.930 8.492 -0.562 RESID 11 (H): N 116.900 116.900 117.848 -0.948 RESID 11 (H): HA 4.631 4.631 4.371 0.260 RESID 11 (H): C 174.990 174.990 178.061 -3.071 RESID 11 (H): CA 57.000 57.000 60.077 -3.077 RESID 11 (H): CB 27.960 27.960 29.700 -1.740 RESID 11 (H): H 8.384 8.384 8.335 0.049 RESID 12 (W): C 177.660 177.660 178.951 -1.291 RESID 13 (F): N 119.238 119.238 119.465 -0.227 RESID 13 (F): HA 4.288 4.288 4.136 0.152 RESID 13 (F): C 177.410 177.410 178.163 -0.753 RESID 13 (F): CA 60.698 60.698 62.572 -1.875 RESID 13 (F): CB 38.344 38.344 38.528 -0.184 RESID 13 (F): H 7.883 7.883 8.919 -1.036 RESID 14 (G): N 107.209 107.209 106.194 1.015 RESID 14 (G): C 176.220 176.220 176.255 -0.035 RESID 14 (G): CA 47.080 47.080 47.386 -0.306 RESID 14 (G): H 7.911 7.911 8.691 -0.780 RESID 15 (F): N 121.880 121.880 122.592 -0.712 RESID 15 (F): HA 4.413 4.413 4.421 -0.008 RESID 15 (F): C 177.840 177.840 178.281 -0.441 RESID 15 (F): CA 60.090 60.090 61.267 -1.177 RESID 15 (F): CB 38.849 38.849 39.104 -0.255 RESID 15 (F): H 7.900 7.900 8.477 -0.577 RESID 16 (G): N 107.640 107.640 108.305 -0.665 RESID 16 (G): C 174.910 174.910 175.828 -0.918 RESID 16 (G): CA 47.330 47.330 47.257 0.073 RESID 16 (G): H 8.320 8.320 8.870 -0.550 RESID 17 (Y): N 121.804 121.804 123.238 -1.434 RESID 17 (Y): C 177.120 177.120 177.385 -0.265 RESID 17 (Y): CA 61.670 61.670 61.478 0.192 RESID 17 (Y): CB 38.401 38.401 38.459 -0.057 RESID 17 (Y): H 8.365 8.365 8.260 0.105 RESID 18 (A): N 120.785 120.785 120.558 0.227 RESID 18 (A): HA 3.883 3.883 3.923 -0.040 RESID 18 (A): C 178.790 178.790 179.235 -0.445 RESID 18 (A): CA 55.040 55.040 55.205 -0.164 RESID 18 (A): CB 17.721 17.721 17.923 -0.202 RESID 18 (A): H 7.949 7.949 8.316 -0.367 RESID 19 (A): N 120.210 120.210 120.562 -0.352 RESID 19 (A): CA 54.850 54.850 54.573 0.277 RESID 19 (A): CB 17.721 17.721 18.362 -0.641 RESID 19 (A): H 7.870 7.870 7.974 -0.104 RESID 20 (L): N 120.090 120.090 120.531 -0.441 RESID 20 (L): CA 52.000 52.000 58.096 -6.096 RESID 20 (L): H 8.000 8.000 7.801 0.199 RESID 21 (V): N 118.299 118.299 119.318 -1.019 RESID 21 (V): C 178.920 178.920 177.813 1.107 RESID 21 (V): CA 65.620 65.620 67.522 -1.902 RESID 21 (V): CB 31.277 31.277 31.429 -0.152 RESID 21 (V): H 7.947 7.947 7.942 0.005 RESID 22 (A): N 122.600 122.600 120.973 1.627 RESID 22 (A): HA 4.173 4.173 3.906 0.267 RESID 22 (A): C 179.540 179.540 179.407 0.133 RESID 22 (A): CA 54.208 54.208 55.343 -1.135 RESID 22 (A): CB 18.442 18.442 17.966 0.476 RESID 22 (A): H 7.819 7.819 8.100 -0.281 RESID 23 (S): N 113.502 113.502 114.888 -1.386 RESID 23 (S): HA 4.015 4.015 3.945 0.070 RESID 23 (S): C 175.890 175.890 177.009 -1.119 RESID 23 (S): CA 60.490 60.490 61.701 -1.211 RESID 23 (S): CB 63.510 63.510 62.983 0.527 RESID 23 (S): H 7.826 7.826 8.323 -0.497 RESID 24 (G): N 109.939 109.939 108.559 1.380 RESID 24 (G): C 176.180 176.180 175.402 0.778 RESID 24 (G): CA 46.650 46.650 46.873 -0.223 RESID 24 (G): H 7.985 7.985 8.222 -0.237 RESID 25 (G): N 109.396 109.396 110.094 -0.698 RESID 25 (G): C 175.330 175.330 176.000 -0.670 RESID 25 (G): CA 46.170 46.170 46.550 -0.380 RESID 25 (G): H 8.235 8.235 7.836 0.399 RESID 26 (I): N 120.211 120.211 123.712 -3.501 RESID 26 (I): C 177.400 177.400 178.186 -0.786 RESID 26 (I): CA 63.830 63.830 65.575 -1.745 RESID 26 (I): CB 37.839 37.839 38.158 -0.319 RESID 26 (I): H 7.998 7.998 8.062 -0.064 RESID 27 (I): N 120.051 120.051 117.921 2.130 RESID 27 (I): C 177.900 177.900 177.342 0.558 RESID 27 (I): CA 63.850 63.850 64.395 -0.545 RESID 27 (I): CB 36.830 36.830 36.879 -0.049 RESID 27 (I): H 7.998 7.998 8.444 -0.446 RESID 28 (G): N 107.531 107.531 108.377 -0.846 RESID 28 (G): C 176.120 176.120 176.290 -0.170 RESID 28 (G): CA 46.800 46.800 46.600 0.200 RESID 28 (G): H 7.983 7.983 7.349 0.634 RESID 29 (Y): N 120.900 120.900 121.295 -0.395 RESID 29 (Y): C 176.530 176.530 177.884 -1.354 RESID 29 (Y): CA 60.730 60.730 61.092 -0.361 RESID 29 (Y): CB 38.488 38.488 38.410 0.078 RESID 29 (Y): H 7.726 7.726 8.050 -0.324 RESID 30 (V): N 117.958 117.958 114.933 3.025 RESID 30 (V): C 177.600 177.600 176.851 0.749 RESID 30 (V): CA 64.375 64.375 64.186 0.189 RESID 30 (V): CB 31.421 31.421 32.515 -1.094 RESID 30 (V): H 7.849 7.849 8.408 -0.559 RESID 31 (K): N 120.116 120.116 116.982 3.134 RESID 31 (K): C 177.090 177.090 174.608 2.482 RESID 31 (K): CA 57.770 57.770 58.004 -0.234 RESID 31 (K): CB 32.215 32.215 31.673 0.542 RESID 31 (K): H 8.072 8.072 7.616 0.456 RESID 32 (A): N 122.082 122.082 120.933 1.149 RESID 32 (A): HA 4.241 4.241 4.391 -0.150 RESID 32 (A): C 178.780 178.780 176.216 2.564 RESID 32 (A): CA 53.260 53.260 52.073 1.187 RESID 32 (A): CB 18.730 18.730 20.135 -1.405 RESID 32 (A): H 7.786 7.786 7.606 0.180 RESID 33 (G): N 106.746 106.746 109.537 -2.791 RESID 33 (G): C 174.790 174.790 174.234 0.556 RESID 33 (G): CA 45.820 45.820 44.765 1.055 RESID 33 (G): H 7.964 7.964 8.356 -0.392 RESID 34 (S): N 115.541 115.541 117.934 -2.393 RESID 34 (S): HA 4.491 4.491 4.564 -0.073 RESID 34 (S): C 174.920 174.920 175.998 -1.078 RESID 34 (S): CA 58.730 58.730 58.519 0.211 RESID 34 (S): CB 63.798 63.798 63.881 -0.083 RESID 34 (S): H 8.049 8.049 8.060 -0.011 RESID 35 (V): N 121.887 121.887 124.144 -2.257 RESID 35 (V): CA 65.330 65.330 65.462 -0.132 RESID 35 (V): CB 29.330 29.330 30.445 -1.115 RESID 35 (V): H 8.332 8.332 8.731 -0.399 RESID 37 (S): N 113.762 113.762 115.321 -1.559 RESID 37 (S): CA 61.130 61.130 61.756 -0.626 RESID 37 (S): CB 62.789 62.789 62.543 0.246 RESID 37 (S): H 7.924 7.924 8.174 -0.250 RESID 38 (L): N 124.450 124.450 122.131 2.319 RESID 38 (L): C 176.440 176.440 178.216 -1.776 RESID 38 (L): CA 57.360 57.360 58.033 -0.673 RESID 38 (L): CB 41.805 41.805 41.855 -0.049 RESID 38 (L): H 8.108 8.108 7.760 0.348 RESID 39 (A): N 121.290 121.290 120.525 0.765 RESID 39 (A): CA 54.610 54.610 55.053 -0.443 RESID 39 (A): H 8.250 8.250 7.804 0.446 RESID 40 (A): N 120.070 120.070 119.514 0.556 RESID 40 (A): C 179.910 179.910 179.712 0.198 RESID 40 (A): CA 55.110 55.110 54.874 0.236 RESID 40 (A): CB 18.081 18.081 18.323 -0.242 RESID 40 (A): H 8.145 8.145 8.269 -0.124 RESID 41 (G): N 104.977 104.977 107.746 -2.769 RESID 41 (G): C 174.870 174.870 175.871 -1.001 RESID 41 (G): CA 46.925 46.925 46.694 0.231 RESID 41 (G): H 8.103 8.103 7.891 0.212 RESID 42 (L): N 122.431 122.431 122.357 0.074 RESID 42 (L): CA 57.330 57.330 57.510 -0.180 RESID 42 (L): CB 41.805 41.805 42.119 -0.314 RESID 42 (L): H 7.796 7.796 7.944 -0.148 RESID 43 (L): N 119.483 119.483 120.046 -0.563 RESID 43 (L): C 179.910 179.910 179.457 0.453 RESID 43 (L): CA 57.770 57.770 58.789 -1.019 RESID 43 (L): CB 41.372 41.372 41.906 -0.534 RESID 43 (L): H 7.862 7.862 8.055 -0.193 RESID 44 (F): N 117.117 117.117 118.319 -1.202 RESID 44 (F): HA 4.371 4.371 4.181 0.190 RESID 44 (F): C 178.530 178.530 177.539 0.991 RESID 44 (F): CA 60.150 60.150 61.438 -1.288 RESID 44 (F): CB 38.128 38.128 38.712 -0.584 RESID 44 (F): H 8.343 8.343 8.386 -0.043 RESID 45 (G): N 107.605 107.605 107.645 -0.040 RESID 45 (G): C 176.400 176.400 175.674 0.726 RESID 45 (G): CA 46.750 46.750 47.663 -0.913 RESID 45 (G): H 8.150 8.150 8.097 0.053 RESID 46 (S): N 117.713 117.713 117.490 0.223 RESID 46 (S): C 176.130 176.130 176.595 -0.465 RESID 46 (S): CA 61.240 61.240 60.841 0.399 RESID 46 (S): CB 63.294 63.294 62.565 0.729 RESID 46 (S): H 7.942 7.942 7.998 -0.056 RESID 47 (L): N 121.618 121.618 123.395 -1.777 RESID 47 (L): C 178.510 178.510 177.693 0.817 RESID 47 (L): CA 56.760 56.760 58.380 -1.620 RESID 47 (L): CB 41.156 41.156 41.548 -0.392 RESID 47 (L): H 7.910 7.910 7.820 0.090 RESID 48 (A): N 121.557 121.557 119.856 1.701 RESID 48 (A): C 180.040 180.040 180.300 -0.260 RESID 48 (A): CA 54.550 54.550 54.521 0.029 RESID 48 (A): CB 18.081 18.081 18.215 -0.134 RESID 48 (A): H 7.878 7.878 7.860 0.018 RESID 49 (G): N 106.435 106.435 107.154 -0.719 RESID 49 (G): C 175.740 175.740 175.997 -0.257 RESID 49 (G): CA 46.280 46.280 46.894 -0.614 RESID 49 (G): H 8.085 8.085 8.119 -0.034 RESID 50 (L): N 121.230 121.230 122.687 -1.457 RESID 50 (L): C 178.390 178.390 179.260 -0.870 RESID 50 (L): CA 56.430 56.430 58.240 -1.810 RESID 50 (L): CB 41.661 41.661 41.667 -0.006 RESID 50 (L): H 7.770 7.770 7.758 0.012 RESID 51 (G): N 106.525 106.525 106.243 0.282 RESID 51 (G): C 174.820 174.820 175.549 -0.729 RESID 51 (G): CA 46.290 46.290 46.772 -0.482 RESID 51 (G): H 8.090 8.090 7.863 0.227 RESID 52 (A): N 122.773 122.773 126.000 -3.227 RESID 52 (A): HA 4.102 4.102 3.775 0.327 RESID 52 (A): C 178.320 178.320 177.541 0.779 RESID 52 (A): CA 53.420 53.420 53.773 -0.353 RESID 52 (A): CB 18.442 18.442 18.387 0.055 RESID 52 (A): H 7.819 7.819 7.984 -0.165 RESID 53 (Y): N 118.481 118.481 115.315 3.166 RESID 53 (Y): C 176.390 176.390 174.906 1.484 RESID 53 (Y): CA 59.000 59.000 56.356 2.644 RESID 53 (Y): CB 38.344 38.344 37.513 0.831 RESID 53 (Y): H 7.794 7.794 7.770 0.024 RESID 54 (Q): N 120.770 120.770 119.727 1.043 RESID 54 (Q): CA 56.560 56.560 56.344 0.216 RESID 54 (Q): CB 28.648 28.648 32.007 -3.359 RESID 54 (Q): H 8.033 8.033 8.512 -0.479 RESID 55 (L): N 121.847 121.847 118.979 2.868 RESID 55 (L): HA 4.170 4.170 4.473 -0.303 RESID 55 (L): C 177.790 177.790 175.087 2.703 RESID 55 (L): CA 56.010 56.010 55.680 0.330 RESID 55 (L): CB 41.805 41.805 43.136 -1.331 RESID 55 (L): H 8.018 8.018 7.903 0.115 RESID 56 (S): N 113.937 113.937 116.666 -2.729 RESID 56 (S): C 174.710 174.710 172.879 1.831 RESID 56 (S): CA 59.050 59.050 58.516 0.534 RESID 56 (S): CB 63.554 63.554 63.867 -0.313 RESID 56 (S): H 7.892 7.892 8.155 -0.263 RESID 57 (Q): N 120.154 120.154 119.722 0.432 RESID 57 (Q): HA 4.243 4.243 4.284 -0.041 RESID 57 (Q): C 175.760 175.760 173.816 1.944 RESID 57 (Q): CA 55.650 55.650 56.259 -0.609 RESID 57 (Q): CB 29.548 29.548 29.957 -0.409 RESID 57 (Q): H 7.625 7.625 7.839 -0.214 RESID 58 (D): N 120.090 120.090 124.434 -4.344 RESID 58 (D): CA 52.000 52.000 54.832 -2.832 RESID 58 (D): H 8.000 8.000 8.521 -0.521 RESID 59 (P): C 177.890 177.890 178.480 -0.590 RESID 60 (R): N 117.806 117.806 119.704 -1.898 RESID 60 (R): C 178.330 178.330 178.559 -0.229 RESID 60 (R): CA 58.895 58.895 60.799 -1.904 RESID 60 (R): CB 29.202 29.202 29.644 -0.442 RESID 60 (R): H 8.402 8.402 8.518 -0.116 RESID 61 (N): N 116.920 116.920 115.756 1.164 RESID 61 (N): CA 55.300 55.300 56.473 -1.173 RESID 61 (N): CB 38.067 38.067 37.674 0.393 RESID 61 (N): H 7.930 7.930 8.356 -0.426 RESID 62 (V): N 120.795 120.795 121.869 -1.074 RESID 62 (V): CA 65.927 65.927 66.523 -0.596 RESID 62 (V): CB 30.994 30.994 31.642 -0.648 RESID 62 (V): H 7.783 7.783 7.644 0.139 RESID 63 (W): N 120.550 120.550 120.164 0.386 RESID 63 (W): HA 4.417 4.417 4.251 0.166 RESID 63 (W): C 177.850 177.850 178.744 -0.894 RESID 63 (W): CA 60.130 60.130 61.231 -1.101 RESID 63 (W): CB 29.313 29.313 29.720 -0.407 RESID 63 (W): H 7.760 7.760 8.479 -0.719 RESID 64 (V): N 117.896 117.896 118.008 -0.112 RESID 64 (V): C 179.270 179.270 178.142 1.128 RESID 64 (V): CA 66.530 66.530 67.079 -0.549 RESID 64 (V): CB 31.308 31.308 31.342 -0.034 RESID 64 (V): H 7.905 7.905 8.279 -0.374 RESID 65 (F): N 122.086 122.086 119.025 3.061 RESID 65 (F): HA 4.225 4.225 4.259 -0.034 RESID 65 (F): C 177.760 177.760 177.542 0.218 RESID 65 (F): CA 61.290 61.290 62.410 -1.119 RESID 65 (F): CB 38.560 38.560 39.082 -0.522 RESID 65 (F): H 7.857 7.857 8.161 -0.304 RESID 66 (L): N 121.304 121.304 121.554 -0.250 RESID 66 (L): C 179.060 179.060 179.164 -0.104 RESID 66 (L): CA 57.800 57.800 58.199 -0.399 RESID 66 (L): CB 41.300 41.300 41.659 -0.359 RESID 66 (L): H 8.326 8.326 8.257 0.069 RESID 67 (A): N 120.420 120.420 120.794 -0.374 RESID 67 (A): HA 4.396 4.396 3.992 0.404 RESID 67 (A): C 180.180 180.180 179.403 0.777 RESID 67 (A): CA 54.590 54.590 55.420 -0.830 RESID 67 (A): H 8.283 8.283 8.306 -0.023 RESID 68 (T): N 111.152 111.152 115.976 -4.824 RESID 68 (T): C 175.830 175.830 176.651 -0.821 RESID 68 (T): CA 64.159 64.159 67.355 -3.196 RESID 68 (T): CB 69.711 69.711 68.768 0.943 RESID 68 (T): H 7.951 7.951 8.139 -0.188 RESID 69 (S): N 117.883 117.883 116.384 1.499 RESID 69 (S): C 176.000 176.000 176.936 -0.936 RESID 69 (S): CA 60.730 60.730 61.423 -0.693 RESID 69 (S): H 7.839 7.839 8.170 -0.331 RESID 70 (G): N 111.078 111.078 111.030 0.048 RESID 70 (G): C 175.830 175.830 175.973 -0.143 RESID 70 (G): CA 46.710 46.710 47.541 -0.831 RESID 70 (G): H 8.269 8.269 8.273 -0.004 RESID 71 (T): N 117.727 117.727 116.774 0.953 RESID 71 (T): C 176.110 176.110 176.567 -0.457 RESID 71 (T): CA 66.178 66.178 65.719 0.459 RESID 71 (T): CB 68.630 68.630 68.995 -0.365 RESID 71 (T): H 7.823 7.823 7.981 -0.158 RESID 72 (L): N 121.422 121.422 122.073 -0.651 RESID 72 (L): C 178.620 178.620 178.501 0.119 RESID 72 (L): CA 57.690 57.690 58.251 -0.561 RESID 72 (L): H 7.846 7.846 8.134 -0.288 RESID 73 (A): N 121.160 121.160 120.814 0.346 RESID 73 (A): C 180.440 180.440 179.043 1.397 RESID 73 (A): CA 55.180 55.180 54.429 0.751 RESID 73 (A): CB 17.865 17.865 18.671 -0.806 RESID 73 (A): H 8.050 8.050 8.309 -0.259 RESID 74 (G): N 106.017 106.017 106.651 -0.634 RESID 74 (G): CA 47.010 47.010 46.528 0.482 RESID 74 (G): H 8.132 8.132 7.815 0.317 RESID 75 (I): N 122.030 122.030 120.469 1.561 RESID 75 (I): C 178.530 178.530 176.592 1.938 RESID 75 (I): CA 64.730 64.730 63.091 1.639 RESID 75 (I): CB 37.767 37.767 38.116 -0.349 RESID 75 (I): H 7.930 7.930 7.944 -0.014 RESID 76 (M): N 117.920 117.920 114.527 3.393 RESID 76 (M): CA 57.810 57.810 54.560 3.250 RESID 76 (M): H 8.140 8.140 7.907 0.233 RESID 77 (G): N 109.118 109.118 107.860 1.258 RESID 77 (G): CA 45.771 45.771 44.373 1.399 RESID 77 (G): H 7.920 7.920 8.358 -0.438 RESID 78 (M): N 119.220 119.220 116.821 2.399 RESID 78 (M): CA 55.810 55.810 55.629 0.181 RESID 78 (M): H 7.950 7.950 7.973 -0.023 RESID 79 (R): N 120.090 120.090 120.781 -0.691 RESID 79 (R): CA 52.000 52.000 58.525 -6.525 RESID 79 (R): H 8.000 8.000 8.688 -0.688 RESID 81 (Y): C 176.310 176.310 174.628 1.682 RESID 82 (H): N 118.270 118.270 117.207 1.063 RESID 82 (H): C 174.940 174.940 173.991 0.949 RESID 82 (H): CA 55.850 55.850 55.460 0.390 RESID 82 (H): H 8.130 8.130 8.494 -0.364 RESID 83 (S): N 115.818 115.818 113.941 1.877 RESID 83 (S): C 175.470 175.470 173.955 1.515 RESID 83 (S): CA 59.430 59.430 57.865 1.565 RESID 83 (S): CB 63.870 63.870 64.252 -0.382 RESID 83 (S): H 8.007 8.007 8.777 -0.770 RESID 84 (G): N 110.518 110.518 110.969 -0.451 RESID 84 (G): C 174.740 174.740 173.383 1.357 RESID 84 (G): CA 45.930 45.930 45.182 0.748 RESID 84 (G): H 8.099 8.099 8.288 -0.189 RESID 85 (K): N 120.088 120.088 121.680 -1.592 RESID 85 (K): CA 56.443 56.443 56.024 0.419 RESID 85 (K): CB 32.359 32.359 32.519 -0.160 RESID 85 (K): H 7.810 7.810 8.286 -0.476 RESID 86 (F): N 118.766 118.766 118.772 -0.006 RESID 86 (F): CA 57.810 57.810 59.183 -1.373 RESID 86 (F): CB 39.281 39.281 38.335 0.946 RESID 86 (F): H 7.911 7.911 8.445 -0.534 RESID 87 (M): N 120.600 120.600 116.895 3.705 RESID 87 (M): CA 53.150 53.150 56.045 -2.895 RESID 87 (M): H 7.670 7.670 8.015 -0.345 RESID 88 (P): C 176.820 176.820 175.314 1.506 RESID 89 (A): N 124.300 124.300 124.380 -0.080 RESID 89 (A): C 179.480 179.480 177.624 1.856 RESID 89 (A): CA 53.390 53.390 52.769 0.621 RESID 89 (A): CB 18.802 18.802 19.978 -1.176 RESID 89 (A): H 8.302 8.302 8.250 0.052 RESID 90 (G): N 107.011 107.011 107.763 -0.752 RESID 90 (G): C 174.920 174.920 175.336 -0.416 RESID 90 (G): CA 45.880 45.880 45.632 0.248 RESID 90 (G): H 8.341 8.341 7.658 0.683 RESID 91 (L): N 120.873 120.873 126.740 -5.867 RESID 91 (L): C 177.250 177.250 178.893 -1.643 RESID 91 (L): CA 56.100 56.100 57.880 -1.780 RESID 91 (L): CB 42.094 42.094 42.396 -0.302 RESID 91 (L): H 7.732 7.732 8.602 -0.870 RESID 92 (I): N 118.245 118.245 120.010 -1.765 RESID 92 (I): C 177.130 177.130 176.676 0.454 RESID 92 (I): CA 60.914 60.914 65.200 -4.286 RESID 92 (I): CB 38.128 38.128 37.766 0.362 RESID 92 (I): H 7.668 7.668 8.018 -0.350 RESID 93 (A): N 127.523 127.523 121.393 6.130 RESID 93 (A): C 179.370 179.370 179.668 -0.298 RESID 93 (A): CA 52.838 52.838 55.308 -2.470 RESID 93 (A): CB 19.019 19.019 17.769 1.250 RESID 93 (A): H 8.110 8.110 8.292 -0.182 RESID 94 (G): N 109.013 109.013 106.669 2.344 RESID 94 (G): C 175.290 175.290 175.835 -0.545 RESID 94 (G): CA 45.420 45.420 46.906 -1.486 RESID 94 (G): H 8.180 8.180 8.059 0.121 RESID 95 (A): N 123.130 123.130 124.214 -1.084 RESID 95 (A): C 180.040 180.040 179.599 0.441 RESID 95 (A): H 8.230 8.230 8.236 -0.006 RESID 96 (S): N 114.606 114.606 114.694 -0.088 RESID 96 (S): C 176.140 176.140 176.951 -0.811 RESID 96 (S): H 7.915 7.915 8.266 -0.351 RESID 97 (L): N 122.651 122.651 123.111 -0.460 RESID 97 (L): C 179.140 179.140 178.141 0.999 RESID 97 (L): H 8.066 8.066 7.956 0.110 RESID 99 (M): N 118.381 118.381 118.554 -0.173 RESID 99 (M): C 178.830 178.830 178.488 0.342 RESID 99 (M): CA 58.730 58.730 59.688 -0.959 RESID 99 (M): H 7.682 7.682 8.394 -0.712 RESID 100 (V): N 118.713 118.713 119.071 -0.358 RESID 100 (V): C 177.930 177.930 177.237 0.693 RESID 100 (V): CA 66.230 66.230 66.936 -0.706 RESID 100 (V): H 7.821 7.821 7.918 -0.097 RESID 101 (A): N 122.160 122.160 122.051 0.109 RESID 101 (A): C 180.470 180.470 179.603 0.867 RESID 101 (A): CA 55.340 55.340 55.493 -0.153 RESID 101 (A): H 8.110 8.110 7.801 0.309 RESID 102 (K): N 120.260 120.260 118.372 1.888 RESID 102 (K): C 177.490 177.490 178.421 -0.931 RESID 102 (K): CA 57.490 57.490 59.228 -1.738 RESID 102 (K): H 7.870 7.870 8.032 -0.162 RESID 103 (V): N 120.410 120.410 117.917 2.493 RESID 103 (V): C 176.240 176.240 178.356 -2.116 RESID 103 (V): CA 65.720 65.720 66.386 -0.666 RESID 103 (V): H 7.990 7.990 7.876 0.114 RESID 104 (G): N 108.926 108.926 106.071 2.855 RESID 104 (G): C 175.150 175.150 174.315 0.835 RESID 104 (G): CA 47.650 47.650 46.694 0.956 RESID 104 (G): H 8.477 8.477 7.931 0.546 RESID 105 (V): N 119.350 119.350 117.110 2.240 RESID 105 (V): C 178.390 178.390 173.981 4.409 RESID 105 (V): CA 66.140 66.140 61.530 4.610 RESID 105 (V): H 8.310 8.310 8.069 0.241 RESID 106 (S): N 115.964 115.964 117.231 -1.267 RESID 106 (S): C 177.250 177.250 173.859 3.391 RESID 106 (S): CA 61.130 61.130 58.725 2.405 RESID 106 (S): H 7.815 7.815 8.499 -0.684 RESID 107 (M): N 120.190 120.190 119.134 1.056 RESID 107 (M): C 177.190 177.190 174.207 2.983 RESID 107 (M): CA 57.450 57.450 57.193 0.257 RESID 107 (M): H 7.820 7.820 8.213 -0.393 RESID 108 (F): N 117.325 117.325 117.007 0.318 RESID 108 (F): C 175.740 175.740 175.871 -0.131 RESID 108 (F): CA 58.870 58.870 57.373 1.497 RESID 108 (F): H 7.735 7.735 8.451 -0.716 RESID 109 (N): N 118.878 118.878 119.849 -0.971 RESID 109 (N): C 174.830 174.830 175.473 -0.643 RESID 109 (N): CA 53.060 53.060 54.479 -1.419 RESID 109 (N): CB 39.065 39.065 38.286 0.779 RESID 109 (N): H 7.907 7.907 8.656 -0.749 RESID 110 (R): N 122.870 122.870 118.092 4.778 RESID 110 (R): CA 54.150 54.150 56.328 -2.178 RESID 110 (R): H 7.894 7.894 8.769 -0.875 RESID 111 (P): C 176.590 176.590 177.259 -0.669 N HA C CA CB H RESID 3 (D): 0.074 -0.424 2.208 1.440 -0.767 0.228 RESID 4 (T): -2.739 0.586 0.614 0.298 -0.094 -0.393 RESID 5 (S): -0.401 -0.045 0.152 0.832 -0.572 -0.061 RESID 6 (S): -0.964 0.012 -0.017 -0.314 1.834 -0.708 RESID 7 (V): 1.545 ----- 0.598 -2.464 1.985 -1.008 RESID 8 (V): 2.446 ----- ----- -0.680 ----- -0.341 RESID 9 (P): ----- ----- 0.675 1.847 ----- ----- RESID 10 (L): 0.653 ----- -0.103 -2.271 0.556 -0.562 RESID 11 (H): -0.948 0.260 -3.071 -3.077 -1.740 0.049 RESID 12 (W): ----- ----- -1.291 ----- ----- ----- RESID 13 (F): -0.227 0.152 -0.753 -1.875 -0.184 -1.036 RESID 14 (G): 1.015 ----- -0.035 -0.306 ----- -0.780 RESID 15 (F): -0.712 -0.008 -0.441 -1.177 -0.255 -0.577 RESID 16 (G): -0.665 ----- -0.918 0.073 ----- -0.550 RESID 17 (Y): -1.434 ----- -0.265 0.192 -0.057 0.105 RESID 18 (A): 0.227 -0.040 -0.445 -0.164 -0.202 -0.367 RESID 19 (A): -0.352 ----- ----- 0.277 -0.641 -0.104 RESID 20 (L): -0.441 ----- ----- -6.096 ----- 0.199 RESID 21 (V): -1.019 ----- 1.107 -1.902 -0.152 0.005 RESID 22 (A): 1.627 0.267 0.133 -1.135 0.476 -0.281 RESID 23 (S): -1.386 0.070 -1.119 -1.211 0.527 -0.497 RESID 24 (G): 1.380 ----- 0.778 -0.223 ----- -0.237 RESID 25 (G): -0.698 ----- -0.670 -0.380 ----- 0.399 RESID 26 (I): -3.501 ----- -0.786 -1.745 -0.319 -0.064 RESID 27 (I): 2.130 ----- 0.558 -0.545 -0.049 -0.446 RESID 28 (G): -0.846 ----- -0.170 0.200 ----- 0.634 RESID 29 (Y): -0.395 ----- -1.354 -0.361 0.078 -0.324 RESID 30 (V): 3.025 ----- 0.749 0.189 -1.094 -0.559 RESID 31 (K): 3.134 ----- 2.482 -0.234 0.542 0.456 RESID 32 (A): 1.149 -0.150 2.564 1.187 -1.405 0.180 RESID 33 (G): -2.791 ----- 0.556 1.055 ----- -0.392 RESID 34 (S): -2.393 -0.073 -1.078 0.211 -0.083 -0.011 RESID 35 (V): -2.257 ----- ----- -0.132 -1.115 -0.399 RESID 37 (S): -1.559 ----- ----- -0.626 0.246 -0.250 RESID 38 (L): 2.319 ----- -1.776 -0.673 -0.049 0.348 RESID 39 (A): 0.765 ----- ----- -0.443 ----- 0.446 RESID 40 (A): 0.556 ----- 0.198 0.236 -0.242 -0.124 RESID 41 (G): -2.769 ----- -1.001 0.231 ----- 0.212 RESID 42 (L): 0.074 ----- ----- -0.180 -0.314 -0.148 RESID 43 (L): -0.563 ----- 0.453 -1.019 -0.534 -0.193 RESID 44 (F): -1.202 0.190 0.991 -1.288 -0.584 -0.043 RESID 45 (G): -0.040 ----- 0.726 -0.913 ----- 0.053 RESID 46 (S): 0.223 ----- -0.465 0.399 0.729 -0.056 RESID 47 (L): -1.777 ----- 0.817 -1.620 -0.392 0.090 RESID 48 (A): 1.701 ----- -0.260 0.029 -0.134 0.018 RESID 49 (G): -0.719 ----- -0.257 -0.614 ----- -0.034 RESID 50 (L): -1.457 ----- -0.870 -1.810 -0.006 0.012 RESID 51 (G): 0.282 ----- -0.729 -0.482 ----- 0.227 RESID 52 (A): -3.227 0.327 0.779 -0.353 0.055 -0.165 RESID 53 (Y): 3.166 ----- 1.484 2.644 0.831 0.024 RESID 54 (Q): 1.043 ----- ----- 0.216 -3.359 -0.479 RESID 55 (L): 2.868 -0.303 2.703 0.330 -1.331 0.115 RESID 56 (S): -2.729 ----- 1.831 0.534 -0.313 -0.263 RESID 57 (Q): 0.432 -0.041 1.944 -0.609 -0.409 -0.214 RESID 58 (D): -4.344 ----- ----- -2.832 ----- -0.521 RESID 59 (P): ----- ----- -0.590 ----- ----- ----- RESID 60 (R): -1.898 ----- -0.229 -1.904 -0.442 -0.116 RESID 61 (N): 1.164 ----- ----- -1.173 0.393 -0.426 RESID 62 (V): -1.074 ----- ----- -0.596 -0.648 0.139 RESID 63 (W): 0.386 0.166 -0.894 -1.101 -0.407 -0.719 RESID 64 (V): -0.112 ----- 1.128 -0.549 -0.034 -0.374 RESID 65 (F): 3.061 -0.034 0.218 -1.119 -0.522 -0.304 RESID 66 (L): -0.250 ----- -0.104 -0.399 -0.359 0.069 RESID 67 (A): -0.374 0.404 0.777 -0.830 ----- -0.023 RESID 68 (T): -4.824 ----- -0.821 -3.196 0.943 -0.188 RESID 69 (S): 1.499 ----- -0.936 -0.693 ----- -0.331 RESID 70 (G): 0.048 ----- -0.143 -0.831 ----- -0.004 RESID 71 (T): 0.953 ----- -0.457 0.459 -0.365 -0.158 RESID 72 (L): -0.651 ----- 0.119 -0.561 ----- -0.288 RESID 73 (A): 0.346 ----- 1.397 0.751 -0.806 -0.259 RESID 74 (G): -0.634 ----- ----- 0.482 ----- 0.317 RESID 75 (I): 1.561 ----- 1.938 1.639 -0.349 -0.014 RESID 76 (M): 3.393 ----- ----- 3.250 ----- 0.233 RESID 77 (G): 1.258 ----- ----- 1.399 ----- -0.438 RESID 78 (M): 2.399 ----- ----- 0.181 ----- -0.023 RESID 79 (R): -0.691 ----- ----- -6.525 ----- -0.688 RESID 81 (Y): ----- ----- 1.682 ----- ----- ----- RESID 82 (H): 1.063 ----- 0.949 0.390 ----- -0.364 RESID 83 (S): 1.877 ----- 1.515 1.565 -0.382 -0.770 RESID 84 (G): -0.451 ----- 1.357 0.748 ----- -0.189 RESID 85 (K): -1.592 ----- ----- 0.419 -0.160 -0.476 RESID 86 (F): -0.006 ----- ----- -1.373 0.946 -0.534 RESID 87 (M): 3.705 ----- ----- -2.895 ----- -0.345 RESID 88 (P): ----- ----- 1.506 ----- ----- ----- RESID 89 (A): -0.080 ----- 1.856 0.621 -1.176 0.052 RESID 90 (G): -0.752 ----- -0.416 0.248 ----- 0.683 RESID 91 (L): -5.867 ----- -1.643 -1.780 -0.302 -0.870 RESID 92 (I): -1.765 ----- 0.454 -4.286 0.362 -0.350 RESID 93 (A): 6.130 ----- -0.298 -2.470 1.250 -0.182 RESID 94 (G): 2.344 ----- -0.545 -1.486 ----- 0.121 RESID 95 (A): -1.084 ----- 0.441 ----- ----- -0.006 RESID 96 (S): -0.088 ----- -0.811 ----- ----- -0.351 RESID 97 (L): -0.460 ----- 0.999 ----- ----- 0.110 RESID 99 (M): -0.173 ----- 0.342 -0.959 ----- -0.712 RESID 100 (V): -0.358 ----- 0.693 -0.706 ----- -0.097 RESID 101 (A): 0.109 ----- 0.867 -0.153 ----- 0.309 RESID 102 (K): 1.888 ----- -0.931 -1.738 ----- -0.162 RESID 103 (V): 2.493 ----- -2.116 -0.666 ----- 0.114 RESID 104 (G): 2.855 ----- 0.835 0.956 ----- 0.546 RESID 105 (V): 2.240 ----- 4.409 4.610 ----- 0.241 RESID 106 (S): -1.267 ----- 3.391 2.405 ----- -0.684 RESID 107 (M): 1.056 ----- 2.983 0.257 ----- -0.393 RESID 108 (F): 0.318 ----- -0.131 1.497 ----- -0.716 RESID 109 (N): -0.971 ----- -0.643 -1.419 0.779 -0.749 RESID 110 (R): 4.778 ----- ----- -2.178 ----- -0.875 RESID 111 (P): ----- ----- -0.669 ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.972 ppm Count: 100 Average Difference: -0.088 +/- 1.980 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 35 Average Difference: -0.113 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 87 Average Difference: -0.310 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.676 ppm Count: 98 Average Difference: 0.480 +/- 1.614 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 58 Average Difference: 0.169 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 100 Average Difference: 0.186 +/- 0.363 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.712 1.458 RESID 3 (D): N 120.369 120.369 124.806 -4.437 RESID 3 (D): HA 4.150 4.150 4.621 -0.471 RESID 3 (D): C 176.980 176.980 176.424 0.556 RESID 3 (D): CA 54.837 54.837 54.264 0.573 RESID 3 (D): CB 40.796 40.796 42.251 -1.455 RESID 3 (D): H 8.275 8.275 8.547 -0.272 RESID 4 (T): N 114.220 114.220 116.314 -2.094 RESID 4 (T): HA 4.636 4.636 4.066 0.570 RESID 4 (T): C 175.530 175.530 174.308 1.222 RESID 4 (T): CA 62.790 62.790 62.343 0.448 RESID 4 (T): CB 69.134 69.134 68.028 1.106 RESID 4 (T): H 7.990 7.990 8.228 -0.238 RESID 5 (S): N 117.664 117.664 121.538 -3.874 RESID 5 (S): HA 4.296 4.296 4.013 0.283 RESID 5 (S): C 175.200 175.200 174.568 0.632 RESID 5 (S): CA 59.443 59.443 58.800 0.643 RESID 5 (S): CB 63.438 63.438 62.436 1.002 RESID 5 (S): H 8.255 8.255 8.064 0.191 RESID 6 (S): N 117.093 117.093 116.280 0.813 RESID 6 (S): HA 4.317 4.317 4.207 0.110 RESID 6 (S): C 174.770 174.770 173.996 0.774 RESID 6 (S): CA 58.737 58.737 59.953 -1.216 RESID 6 (S): CB 63.656 63.656 63.709 -0.053 RESID 6 (S): H 8.050 8.050 8.638 -0.588 RESID 7 (V): N 119.995 119.995 120.219 -0.224 RESID 7 (V): C 176.150 176.150 174.932 1.218 RESID 7 (V): CA 62.743 62.743 61.770 0.973 RESID 7 (V): CB 32.215 32.215 34.115 -1.901 RESID 7 (V): H 7.775 7.775 7.282 0.493 RESID 8 (V): N 121.090 121.090 123.964 -2.874 RESID 8 (V): CA 60.910 60.910 62.275 -1.365 RESID 8 (V): H 7.730 7.730 8.211 -0.481 RESID 9 (P): C 178.410 178.410 178.131 0.279 RESID 9 (P): CA 63.510 63.510 62.244 1.266 RESID 10 (L): N 121.410 121.410 122.122 -0.712 RESID 10 (L): C 178.910 178.910 179.009 -0.099 RESID 10 (L): CA 56.850 56.850 59.889 -3.039 RESID 10 (L): CB 41.445 41.445 41.508 -0.063 RESID 10 (L): H 7.930 7.930 8.726 -0.796 RESID 11 (H): N 116.900 116.900 116.847 0.053 RESID 11 (H): HA 4.631 4.631 4.323 0.308 RESID 11 (H): C 174.990 174.990 178.064 -3.074 RESID 11 (H): CA 57.000 57.000 60.240 -3.240 RESID 11 (H): CB 27.960 27.960 29.118 -1.158 RESID 11 (H): H 8.384 8.384 8.291 0.093 RESID 12 (W): C 177.660 177.660 179.120 -1.460 RESID 13 (F): N 119.238 119.238 118.664 0.574 RESID 13 (F): HA 4.288 4.288 4.108 0.180 RESID 13 (F): C 177.410 177.410 178.190 -0.780 RESID 13 (F): CA 60.698 60.698 62.429 -1.731 RESID 13 (F): CB 38.344 38.344 38.773 -0.429 RESID 13 (F): H 7.883 7.883 8.640 -0.757 RESID 14 (G): N 107.209 107.209 106.093 1.116 RESID 14 (G): C 176.220 176.220 175.729 0.491 RESID 14 (G): CA 47.080 47.080 47.214 -0.134 RESID 14 (G): H 7.911 7.911 8.437 -0.526 RESID 15 (F): N 121.880 121.880 123.240 -1.360 RESID 15 (F): HA 4.413 4.413 4.316 0.097 RESID 15 (F): C 177.840 177.840 177.713 0.127 RESID 15 (F): CA 60.090 60.090 60.725 -0.635 RESID 15 (F): CB 38.849 38.849 39.197 -0.348 RESID 15 (F): H 7.900 7.900 8.418 -0.518 RESID 16 (G): N 107.640 107.640 107.300 0.340 RESID 16 (G): C 174.910 174.910 175.612 -0.702 RESID 16 (G): CA 47.330 47.330 47.207 0.123 RESID 16 (G): H 8.320 8.320 8.864 -0.544 RESID 17 (Y): N 121.804 121.804 123.891 -2.087 RESID 17 (Y): C 177.120 177.120 177.380 -0.260 RESID 17 (Y): CA 61.670 61.670 61.111 0.559 RESID 17 (Y): CB 38.401 38.401 38.420 -0.019 RESID 17 (Y): H 8.365 8.365 8.168 0.197 RESID 18 (A): N 120.785 120.785 120.539 0.246 RESID 18 (A): HA 3.883 3.883 3.866 0.017 RESID 18 (A): C 178.790 178.790 179.021 -0.231 RESID 18 (A): CA 55.040 55.040 54.941 0.100 RESID 18 (A): CB 17.721 17.721 17.860 -0.139 RESID 18 (A): H 7.949 7.949 8.274 -0.325 RESID 19 (A): N 120.210 120.210 121.542 -1.332 RESID 19 (A): CA 54.850 54.850 54.764 0.086 RESID 19 (A): CB 17.721 17.721 18.039 -0.318 RESID 19 (A): H 7.870 7.870 7.673 0.197 RESID 20 (L): N 120.090 120.090 119.603 0.487 RESID 20 (L): CA 52.000 52.000 57.974 -5.974 RESID 20 (L): H 8.000 8.000 7.843 0.157 RESID 21 (V): N 118.299 118.299 119.188 -0.889 RESID 21 (V): C 178.920 178.920 177.741 1.179 RESID 21 (V): CA 65.620 65.620 67.389 -1.769 RESID 21 (V): CB 31.277 31.277 31.317 -0.040 RESID 21 (V): H 7.947 7.947 7.735 0.212 RESID 22 (A): N 122.600 122.600 120.171 2.429 RESID 22 (A): HA 4.173 4.173 3.811 0.362 RESID 22 (A): C 179.540 179.540 179.520 0.020 RESID 22 (A): CA 54.208 54.208 55.201 -0.993 RESID 22 (A): CB 18.442 18.442 17.923 0.519 RESID 22 (A): H 7.819 7.819 7.895 -0.076 RESID 23 (S): N 113.502 113.502 115.724 -2.222 RESID 23 (S): HA 4.015 4.015 3.923 0.092 RESID 23 (S): C 175.890 175.890 176.745 -0.855 RESID 23 (S): CA 60.490 60.490 63.097 -2.607 RESID 23 (S): CB 63.510 63.510 62.737 0.773 RESID 23 (S): H 7.826 7.826 8.367 -0.541 RESID 24 (G): N 109.939 109.939 108.534 1.405 RESID 24 (G): C 176.180 176.180 175.646 0.534 RESID 24 (G): CA 46.650 46.650 46.902 -0.252 RESID 24 (G): H 7.985 7.985 8.309 -0.324 RESID 25 (G): N 109.396 109.396 110.270 -0.874 RESID 25 (G): C 175.330 175.330 176.213 -0.883 RESID 25 (G): CA 46.170 46.170 46.893 -0.723 RESID 25 (G): H 8.235 8.235 7.932 0.303 RESID 26 (I): N 120.211 120.211 123.170 -2.959 RESID 26 (I): C 177.400 177.400 178.402 -1.002 RESID 26 (I): CA 63.830 63.830 63.036 0.794 RESID 26 (I): CB 37.839 37.839 37.414 0.425 RESID 26 (I): H 7.998 7.998 7.909 0.089 RESID 27 (I): N 120.051 120.051 119.144 0.907 RESID 27 (I): C 177.900 177.900 178.083 -0.183 RESID 27 (I): CA 63.850 63.850 65.051 -1.201 RESID 27 (I): CB 36.830 36.830 37.030 -0.200 RESID 27 (I): H 7.998 7.998 8.812 -0.814 RESID 28 (G): N 107.531 107.531 107.919 -0.388 RESID 28 (G): C 176.120 176.120 176.315 -0.195 RESID 28 (G): CA 46.800 46.800 46.574 0.226 RESID 28 (G): H 7.983 7.983 7.537 0.446 RESID 29 (Y): N 120.900 120.900 121.580 -0.680 RESID 29 (Y): C 176.530 176.530 177.825 -1.295 RESID 29 (Y): CA 60.730 60.730 61.649 -0.919 RESID 29 (Y): CB 38.488 38.488 38.588 -0.100 RESID 29 (Y): H 7.726 7.726 8.142 -0.416 RESID 30 (V): N 117.958 117.958 114.654 3.304 RESID 30 (V): C 177.600 177.600 176.997 0.603 RESID 30 (V): CA 64.375 64.375 64.086 0.289 RESID 30 (V): CB 31.421 31.421 32.532 -1.111 RESID 30 (V): H 7.849 7.849 8.218 -0.369 RESID 31 (K): N 120.116 120.116 117.606 2.510 RESID 31 (K): C 177.090 177.090 174.891 2.199 RESID 31 (K): CA 57.770 57.770 58.393 -0.623 RESID 31 (K): CB 32.215 32.215 31.408 0.807 RESID 31 (K): H 8.072 8.072 7.750 0.322 RESID 32 (A): N 122.082 122.082 121.537 0.545 RESID 32 (A): HA 4.241 4.241 4.372 -0.131 RESID 32 (A): C 178.780 178.780 177.042 1.738 RESID 32 (A): CA 53.260 53.260 52.319 0.941 RESID 32 (A): CB 18.730 18.730 18.899 -0.169 RESID 32 (A): H 7.786 7.786 7.624 0.162 RESID 33 (G): N 106.746 106.746 107.969 -1.223 RESID 33 (G): C 174.790 174.790 174.518 0.272 RESID 33 (G): CA 45.820 45.820 45.237 0.583 RESID 33 (G): H 7.964 7.964 8.460 -0.496 RESID 34 (S): N 115.541 115.541 114.548 0.993 RESID 34 (S): HA 4.491 4.491 4.996 -0.505 RESID 34 (S): C 174.920 174.920 174.286 0.634 RESID 34 (S): CA 58.730 58.730 57.698 1.032 RESID 34 (S): CB 63.798 63.798 65.045 -1.247 RESID 34 (S): H 8.049 8.049 8.061 -0.012 RESID 35 (V): N 121.887 121.887 118.246 3.641 RESID 35 (V): CA 65.330 65.330 63.425 1.905 RESID 35 (V): CB 29.330 29.330 31.723 -2.393 RESID 35 (V): H 8.332 8.332 8.352 -0.020 RESID 37 (S): N 113.762 113.762 114.496 -0.734 RESID 37 (S): CA 61.130 61.130 61.178 -0.048 RESID 37 (S): CB 62.789 62.789 62.712 0.077 RESID 37 (S): H 7.924 7.924 7.812 0.112 RESID 38 (L): N 124.450 124.450 121.550 2.900 RESID 38 (L): C 176.440 176.440 178.295 -1.855 RESID 38 (L): CA 57.360 57.360 58.062 -0.702 RESID 38 (L): CB 41.805 41.805 41.804 0.001 RESID 38 (L): H 8.108 8.108 7.793 0.315 RESID 39 (A): N 121.290 121.290 120.582 0.708 RESID 39 (A): CA 54.610 54.610 55.107 -0.497 RESID 39 (A): H 8.250 8.250 7.750 0.500 RESID 40 (A): N 120.070 120.070 120.477 -0.407 RESID 40 (A): C 179.910 179.910 179.835 0.075 RESID 40 (A): CA 55.110 55.110 54.957 0.153 RESID 40 (A): CB 18.081 18.081 18.260 -0.179 RESID 40 (A): H 8.145 8.145 8.069 0.076 RESID 41 (G): N 104.977 104.977 107.283 -2.306 RESID 41 (G): C 174.870 174.870 175.761 -0.891 RESID 41 (G): CA 46.925 46.925 46.729 0.196 RESID 41 (G): H 8.103 8.103 8.077 0.026 RESID 42 (L): N 122.431 122.431 122.343 0.088 RESID 42 (L): CA 57.330 57.330 58.135 -0.805 RESID 42 (L): CB 41.805 41.805 42.127 -0.321 RESID 42 (L): H 7.796 7.796 7.779 0.017 RESID 43 (L): N 119.483 119.483 119.812 -0.329 RESID 43 (L): C 179.910 179.910 179.317 0.593 RESID 43 (L): CA 57.770 57.770 58.488 -0.718 RESID 43 (L): CB 41.372 41.372 41.041 0.331 RESID 43 (L): H 7.862 7.862 7.949 -0.087 RESID 44 (F): N 117.117 117.117 116.742 0.375 RESID 44 (F): HA 4.371 4.371 4.237 0.134 RESID 44 (F): C 178.530 178.530 178.226 0.304 RESID 44 (F): CA 60.150 60.150 61.366 -1.216 RESID 44 (F): CB 38.128 38.128 37.885 0.243 RESID 44 (F): H 8.343 8.343 8.646 -0.303 RESID 45 (G): N 107.605 107.605 108.539 -0.934 RESID 45 (G): C 176.400 176.400 176.179 0.221 RESID 45 (G): CA 46.750 46.750 47.299 -0.549 RESID 45 (G): H 8.150 8.150 8.078 0.072 RESID 46 (S): N 117.713 117.713 117.862 -0.149 RESID 46 (S): C 176.130 176.130 176.656 -0.526 RESID 46 (S): CA 61.240 61.240 61.364 -0.124 RESID 46 (S): CB 63.294 63.294 62.930 0.364 RESID 46 (S): H 7.942 7.942 7.948 -0.006 RESID 47 (L): N 121.618 121.618 121.334 0.284 RESID 47 (L): C 178.510 178.510 177.251 1.259 RESID 47 (L): CA 56.760 56.760 56.873 -0.113 RESID 47 (L): CB 41.156 41.156 41.634 -0.478 RESID 47 (L): H 7.910 7.910 7.996 -0.086 RESID 48 (A): N 121.557 121.557 121.711 -0.154 RESID 48 (A): C 180.040 180.040 179.817 0.223 RESID 48 (A): CA 54.550 54.550 54.921 -0.371 RESID 48 (A): CB 18.081 18.081 18.287 -0.206 RESID 48 (A): H 7.878 7.878 7.985 -0.107 RESID 49 (G): N 106.435 106.435 108.050 -1.615 RESID 49 (G): C 175.740 175.740 176.343 -0.603 RESID 49 (G): CA 46.280 46.280 46.885 -0.605 RESID 49 (G): H 8.085 8.085 8.645 -0.560 RESID 50 (L): N 121.230 121.230 122.178 -0.948 RESID 50 (L): C 178.390 178.390 178.950 -0.560 RESID 50 (L): CA 56.430 56.430 57.261 -0.831 RESID 50 (L): CB 41.661 41.661 41.020 0.641 RESID 50 (L): H 7.770 7.770 8.442 -0.672 RESID 51 (G): N 106.525 106.525 106.233 0.292 RESID 51 (G): C 174.820 174.820 175.554 -0.734 RESID 51 (G): CA 46.290 46.290 47.249 -0.959 RESID 51 (G): H 8.090 8.090 7.908 0.182 RESID 52 (A): N 122.773 122.773 122.533 0.240 RESID 52 (A): HA 4.102 4.102 4.079 0.023 RESID 52 (A): C 178.320 178.320 179.183 -0.863 RESID 52 (A): CA 53.420 53.420 53.630 -0.210 RESID 52 (A): CB 18.442 18.442 18.572 -0.130 RESID 52 (A): H 7.819 7.819 8.142 -0.323 RESID 53 (Y): N 118.481 118.481 119.550 -1.069 RESID 53 (Y): C 176.390 176.390 176.485 -0.095 RESID 53 (Y): CA 59.000 59.000 60.940 -1.940 RESID 53 (Y): CB 38.344 38.344 38.386 -0.042 RESID 53 (Y): H 7.794 7.794 7.540 0.254 RESID 54 (Q): N 120.770 120.770 113.744 7.026 RESID 54 (Q): CA 56.560 56.560 54.793 1.767 RESID 54 (Q): CB 28.648 28.648 30.267 -1.619 RESID 54 (Q): H 8.033 8.033 7.668 0.365 RESID 55 (L): N 121.847 121.847 119.970 1.877 RESID 55 (L): HA 4.170 4.170 4.029 0.141 RESID 55 (L): C 177.790 177.790 175.990 1.800 RESID 55 (L): CA 56.010 56.010 55.943 0.067 RESID 55 (L): CB 41.805 41.805 41.470 0.335 RESID 55 (L): H 8.018 8.018 8.447 -0.429 RESID 56 (S): N 113.937 113.937 116.534 -2.597 RESID 56 (S): C 174.710 174.710 174.980 -0.270 RESID 56 (S): CA 59.050 59.050 59.645 -0.596 RESID 56 (S): CB 63.554 63.554 63.545 0.009 RESID 56 (S): H 7.892 7.892 8.439 -0.547 RESID 57 (Q): N 120.154 120.154 119.366 0.788 RESID 57 (Q): HA 4.243 4.243 4.344 -0.101 RESID 57 (Q): C 175.760 175.760 175.180 0.580 RESID 57 (Q): CA 55.650 55.650 56.997 -1.347 RESID 57 (Q): CB 29.548 29.548 29.346 0.202 RESID 57 (Q): H 7.625 7.625 7.904 -0.279 RESID 58 (D): N 120.090 120.090 120.522 -0.432 RESID 58 (D): CA 52.000 52.000 52.517 -0.517 RESID 58 (D): H 8.000 8.000 7.999 0.001 RESID 59 (P): C 177.890 177.890 178.624 -0.734 RESID 60 (R): N 117.806 117.806 119.442 -1.636 RESID 60 (R): C 178.330 178.330 178.814 -0.484 RESID 60 (R): CA 58.895 58.895 59.874 -0.979 RESID 60 (R): CB 29.202 29.202 29.838 -0.636 RESID 60 (R): H 8.402 8.402 8.512 -0.110 RESID 61 (N): N 116.920 116.920 118.120 -1.200 RESID 61 (N): CA 55.300 55.300 56.495 -1.195 RESID 61 (N): CB 38.067 38.067 38.327 -0.260 RESID 61 (N): H 7.930 7.930 7.920 0.010 RESID 62 (V): N 120.795 120.795 120.364 0.431 RESID 62 (V): CA 65.927 65.927 66.817 -0.890 RESID 62 (V): CB 30.994 30.994 31.076 -0.082 RESID 62 (V): H 7.783 7.783 7.601 0.182 RESID 63 (W): N 120.550 120.550 120.510 0.040 RESID 63 (W): HA 4.417 4.417 4.260 0.157 RESID 63 (W): C 177.850 177.850 178.988 -1.138 RESID 63 (W): CA 60.130 60.130 60.848 -0.718 RESID 63 (W): CB 29.313 29.313 28.817 0.496 RESID 63 (W): H 7.760 7.760 8.054 -0.294 RESID 64 (V): N 117.896 117.896 117.786 0.110 RESID 64 (V): C 179.270 179.270 178.691 0.579 RESID 64 (V): CA 66.530 66.530 65.824 0.706 RESID 64 (V): CB 31.308 31.308 30.632 0.676 RESID 64 (V): H 7.905 7.905 8.078 -0.173 RESID 65 (F): N 122.086 122.086 121.594 0.492 RESID 65 (F): HA 4.225 4.225 4.419 -0.194 RESID 65 (F): C 177.760 177.760 176.333 1.427 RESID 65 (F): CA 61.290 61.290 60.006 1.284 RESID 65 (F): CB 38.560 38.560 38.315 0.246 RESID 65 (F): H 7.857 7.857 8.420 -0.563 RESID 66 (L): N 121.304 121.304 123.499 -2.195 RESID 66 (L): C 179.060 179.060 178.555 0.505 RESID 66 (L): CA 57.800 57.800 57.743 0.056 RESID 66 (L): CB 41.300 41.300 41.604 -0.304 RESID 66 (L): H 8.326 8.326 7.850 0.476 RESID 67 (A): N 120.420 120.420 119.927 0.493 RESID 67 (A): HA 4.396 4.396 3.954 0.442 RESID 67 (A): C 180.180 180.180 179.438 0.742 RESID 67 (A): CA 54.590 54.590 55.144 -0.554 RESID 67 (A): H 8.283 8.283 8.232 0.051 RESID 68 (T): N 111.152 111.152 115.617 -4.465 RESID 68 (T): C 175.830 175.830 176.752 -0.922 RESID 68 (T): CA 64.159 64.159 67.485 -3.326 RESID 68 (T): CB 69.711 69.711 68.978 0.733 RESID 68 (T): H 7.951 7.951 8.105 -0.154 RESID 69 (S): N 117.883 117.883 117.161 0.722 RESID 69 (S): C 176.000 176.000 177.038 -1.038 RESID 69 (S): CA 60.730 60.730 61.676 -0.946 RESID 69 (S): H 7.839 7.839 8.186 -0.347 RESID 70 (G): N 111.078 111.078 110.374 0.704 RESID 70 (G): C 175.830 175.830 176.315 -0.485 RESID 70 (G): CA 46.710 46.710 47.366 -0.656 RESID 70 (G): H 8.269 8.269 8.176 0.093 RESID 71 (T): N 117.727 117.727 119.494 -1.767 RESID 71 (T): C 176.110 176.110 176.500 -0.390 RESID 71 (T): CA 66.178 66.178 65.872 0.306 RESID 71 (T): CB 68.630 68.630 68.581 0.049 RESID 71 (T): H 7.823 7.823 8.092 -0.269 RESID 72 (L): N 121.422 121.422 123.332 -1.910 RESID 72 (L): C 178.620 178.620 177.981 0.639 RESID 72 (L): CA 57.690 57.690 58.350 -0.660 RESID 72 (L): H 7.846 7.846 8.551 -0.705 RESID 73 (A): N 121.160 121.160 118.638 2.522 RESID 73 (A): C 180.440 180.440 179.558 0.882 RESID 73 (A): CA 55.180 55.180 54.124 1.056 RESID 73 (A): CB 17.865 17.865 18.198 -0.334 RESID 73 (A): H 8.050 8.050 7.961 0.089 RESID 74 (G): N 106.017 106.017 108.286 -2.269 RESID 74 (G): CA 47.010 47.010 46.711 0.299 RESID 74 (G): H 8.132 8.132 7.691 0.441 RESID 75 (I): N 122.030 122.030 120.057 1.973 RESID 75 (I): C 178.530 178.530 176.167 2.363 RESID 75 (I): CA 64.730 64.730 62.150 2.580 RESID 75 (I): CB 37.767 37.767 39.878 -2.111 RESID 75 (I): H 7.930 7.930 8.536 -0.606 RESID 76 (M): N 117.920 117.920 113.845 4.075 RESID 76 (M): CA 57.810 57.810 55.218 2.592 RESID 76 (M): H 8.140 8.140 7.666 0.474 RESID 77 (G): N 109.118 109.118 106.277 2.841 RESID 77 (G): CA 45.771 45.771 44.593 1.178 RESID 77 (G): H 7.920 7.920 8.190 -0.270 RESID 78 (M): N 119.220 119.220 122.740 -3.520 RESID 78 (M): CA 55.810 55.810 56.222 -0.412 RESID 78 (M): H 7.950 7.950 8.540 -0.590 RESID 79 (R): N 120.090 120.090 122.666 -2.576 RESID 79 (R): CA 52.000 52.000 55.361 -3.361 RESID 79 (R): H 8.000 8.000 8.005 -0.005 RESID 81 (Y): C 176.310 176.310 175.427 0.883 RESID 82 (H): N 118.270 118.270 121.147 -2.877 RESID 82 (H): C 174.940 174.940 175.056 -0.116 RESID 82 (H): CA 55.850 55.850 57.962 -2.112 RESID 82 (H): H 8.130 8.130 8.089 0.041 RESID 83 (S): N 115.818 115.818 112.869 2.949 RESID 83 (S): C 175.470 175.470 173.709 1.761 RESID 83 (S): CA 59.430 59.430 58.312 1.118 RESID 83 (S): CB 63.870 63.870 63.704 0.166 RESID 83 (S): H 8.007 8.007 8.693 -0.686 RESID 84 (G): N 110.518 110.518 109.419 1.099 RESID 84 (G): C 174.740 174.740 173.748 0.992 RESID 84 (G): CA 45.930 45.930 45.150 0.780 RESID 84 (G): H 8.099 8.099 8.380 -0.281 RESID 85 (K): N 120.088 120.088 121.180 -1.092 RESID 85 (K): CA 56.443 56.443 54.972 1.471 RESID 85 (K): CB 32.359 32.359 33.293 -0.934 RESID 85 (K): H 7.810 7.810 7.925 -0.115 RESID 86 (F): N 118.766 118.766 113.314 5.452 RESID 86 (F): CA 57.810 57.810 57.452 0.358 RESID 86 (F): CB 39.281 39.281 38.581 0.700 RESID 86 (F): H 7.911 7.911 7.599 0.312 RESID 87 (M): N 120.600 120.600 122.914 -2.314 RESID 87 (M): CA 53.150 53.150 55.757 -2.607 RESID 87 (M): H 7.670 7.670 7.111 0.559 RESID 88 (P): C 176.820 176.820 175.206 1.614 RESID 89 (A): N 124.300 124.300 122.606 1.694 RESID 89 (A): C 179.480 179.480 177.658 1.822 RESID 89 (A): CA 53.390 53.390 52.761 0.629 RESID 89 (A): CB 18.802 18.802 20.159 -1.357 RESID 89 (A): H 8.302 8.302 8.342 -0.040 RESID 90 (G): N 107.011 107.011 107.977 -0.966 RESID 90 (G): C 174.920 174.920 175.144 -0.224 RESID 90 (G): CA 45.880 45.880 45.491 0.389 RESID 90 (G): H 8.341 8.341 7.613 0.728 RESID 91 (L): N 120.873 120.873 126.953 -6.080 RESID 91 (L): C 177.250 177.250 178.928 -1.678 RESID 91 (L): CA 56.100 56.100 58.306 -2.206 RESID 91 (L): CB 42.094 42.094 41.926 0.168 RESID 91 (L): H 7.732 7.732 8.530 -0.798 RESID 92 (I): N 118.245 118.245 120.077 -1.832 RESID 92 (I): C 177.130 177.130 178.112 -0.982 RESID 92 (I): CA 60.914 60.914 64.032 -3.119 RESID 92 (I): CB 38.128 38.128 36.251 1.877 RESID 92 (I): H 7.668 7.668 7.899 -0.231 RESID 93 (A): N 127.523 127.523 122.884 4.639 RESID 93 (A): C 179.370 179.370 179.684 -0.314 RESID 93 (A): CA 52.838 52.838 55.157 -2.319 RESID 93 (A): CB 19.019 19.019 18.220 0.799 RESID 93 (A): H 8.110 8.110 8.137 -0.027 RESID 94 (G): N 109.013 109.013 106.616 2.397 RESID 94 (G): C 175.290 175.290 175.793 -0.503 RESID 94 (G): CA 45.420 45.420 46.968 -1.548 RESID 94 (G): H 8.180 8.180 8.259 -0.079 RESID 95 (A): N 123.130 123.130 124.335 -1.205 RESID 95 (A): C 180.040 180.040 179.583 0.457 RESID 95 (A): H 8.230 8.230 8.277 -0.047 RESID 96 (S): N 114.606 114.606 114.857 -0.251 RESID 96 (S): C 176.140 176.140 176.880 -0.740 RESID 96 (S): H 7.915 7.915 7.995 -0.080 RESID 97 (L): N 122.651 122.651 123.211 -0.560 RESID 97 (L): C 179.140 179.140 178.255 0.885 RESID 97 (L): H 8.066 8.066 8.042 0.024 RESID 99 (M): N 118.381 118.381 118.447 -0.066 RESID 99 (M): C 178.830 178.830 178.426 0.404 RESID 99 (M): CA 58.730 58.730 59.874 -1.144 RESID 99 (M): H 7.682 7.682 8.359 -0.677 RESID 100 (V): N 118.713 118.713 118.996 -0.283 RESID 100 (V): C 177.930 177.930 177.217 0.713 RESID 100 (V): CA 66.230 66.230 65.957 0.273 RESID 100 (V): H 7.821 7.821 8.003 -0.182 RESID 101 (A): N 122.160 122.160 121.771 0.389 RESID 101 (A): C 180.470 180.470 179.218 1.252 RESID 101 (A): CA 55.340 55.340 55.479 -0.139 RESID 101 (A): H 8.110 8.110 8.029 0.081 RESID 102 (K): N 120.260 120.260 120.013 0.247 RESID 102 (K): C 177.490 177.490 179.075 -1.585 RESID 102 (K): CA 57.490 57.490 59.153 -1.663 RESID 102 (K): H 7.870 7.870 8.107 -0.237 RESID 103 (V): N 120.410 120.410 117.901 2.509 RESID 103 (V): C 176.240 176.240 178.083 -1.843 RESID 103 (V): CA 65.720 65.720 65.558 0.162 RESID 103 (V): H 7.990 7.990 8.089 -0.099 RESID 104 (G): N 108.926 108.926 107.508 1.418 RESID 104 (G): C 175.150 175.150 174.061 1.089 RESID 104 (G): CA 47.650 47.650 46.269 1.381 RESID 104 (G): H 8.477 8.477 7.826 0.651 RESID 105 (V): N 119.350 119.350 119.664 -0.314 RESID 105 (V): C 178.390 178.390 173.730 4.660 RESID 105 (V): CA 66.140 66.140 62.952 3.188 RESID 105 (V): H 8.310 8.310 8.247 0.063 RESID 106 (S): N 115.964 115.964 122.362 -6.398 RESID 106 (S): C 177.250 177.250 173.405 3.845 RESID 106 (S): CA 61.130 61.130 58.743 2.386 RESID 106 (S): H 7.815 7.815 8.561 -0.746 RESID 107 (M): N 120.190 120.190 121.207 -1.017 RESID 107 (M): C 177.190 177.190 174.235 2.955 RESID 107 (M): CA 57.450 57.450 56.859 0.591 RESID 107 (M): H 7.820 7.820 8.368 -0.548 RESID 108 (F): N 117.325 117.325 116.011 1.314 RESID 108 (F): C 175.740 175.740 173.955 1.785 RESID 108 (F): CA 58.870 58.870 57.760 1.110 RESID 108 (F): H 7.735 7.735 8.125 -0.390 RESID 109 (N): N 118.878 118.878 121.762 -2.884 RESID 109 (N): C 174.830 174.830 174.358 0.472 RESID 109 (N): CA 53.060 53.060 53.542 -0.482 RESID 109 (N): CB 39.065 39.065 39.418 -0.353 RESID 109 (N): H 7.907 7.907 8.232 -0.325 RESID 110 (R): N 122.870 122.870 123.516 -0.646 RESID 110 (R): CA 54.150 54.150 53.586 0.564 RESID 110 (R): H 7.894 7.894 8.439 -0.545 RESID 111 (P): C 176.590 176.590 175.939 0.651 N HA C CA CB H RESID 3 (D): -4.437 -0.471 0.556 0.573 -1.455 -0.272 RESID 4 (T): -2.094 0.570 1.222 0.448 1.106 -0.238 RESID 5 (S): -3.874 0.283 0.632 0.643 1.002 0.191 RESID 6 (S): 0.813 0.110 0.774 -1.216 -0.053 -0.588 RESID 7 (V): -0.224 ----- 1.218 0.973 -1.901 0.493 RESID 8 (V): -2.874 ----- ----- -1.365 ----- -0.481 RESID 9 (P): ----- ----- 0.279 1.266 ----- ----- RESID 10 (L): -0.712 ----- -0.099 -3.039 -0.063 -0.796 RESID 11 (H): 0.053 0.308 -3.074 -3.240 -1.158 0.093 RESID 12 (W): ----- ----- -1.460 ----- ----- ----- RESID 13 (F): 0.574 0.180 -0.780 -1.731 -0.429 -0.757 RESID 14 (G): 1.116 ----- 0.491 -0.134 ----- -0.526 RESID 15 (F): -1.360 0.097 0.127 -0.635 -0.348 -0.518 RESID 16 (G): 0.340 ----- -0.702 0.123 ----- -0.544 RESID 17 (Y): -2.087 ----- -0.260 0.559 -0.019 0.197 RESID 18 (A): 0.246 0.017 -0.231 0.100 -0.139 -0.325 RESID 19 (A): -1.332 ----- ----- 0.086 -0.318 0.197 RESID 20 (L): 0.487 ----- ----- -5.974 ----- 0.157 RESID 21 (V): -0.889 ----- 1.179 -1.769 -0.040 0.212 RESID 22 (A): 2.429 0.362 0.020 -0.993 0.519 -0.076 RESID 23 (S): -2.222 0.092 -0.855 -2.607 0.773 -0.541 RESID 24 (G): 1.405 ----- 0.534 -0.252 ----- -0.324 RESID 25 (G): -0.874 ----- -0.883 -0.723 ----- 0.303 RESID 26 (I): -2.959 ----- -1.002 0.794 0.425 0.089 RESID 27 (I): 0.907 ----- -0.183 -1.201 -0.200 -0.814 RESID 28 (G): -0.388 ----- -0.195 0.226 ----- 0.446 RESID 29 (Y): -0.680 ----- -1.295 -0.919 -0.100 -0.416 RESID 30 (V): 3.304 ----- 0.603 0.289 -1.111 -0.369 RESID 31 (K): 2.510 ----- 2.199 -0.623 0.807 0.322 RESID 32 (A): 0.545 -0.131 1.738 0.941 -0.169 0.162 RESID 33 (G): -1.223 ----- 0.272 0.583 ----- -0.496 RESID 34 (S): 0.993 -0.505 0.634 1.032 -1.247 -0.012 RESID 35 (V): 3.641 ----- ----- 1.905 -2.393 -0.020 RESID 37 (S): -0.734 ----- ----- -0.048 0.077 0.112 RESID 38 (L): 2.900 ----- -1.855 -0.702 0.001 0.315 RESID 39 (A): 0.708 ----- ----- -0.497 ----- 0.500 RESID 40 (A): -0.407 ----- 0.075 0.153 -0.179 0.076 RESID 41 (G): -2.306 ----- -0.891 0.196 ----- 0.026 RESID 42 (L): 0.088 ----- ----- -0.805 -0.321 0.017 RESID 43 (L): -0.329 ----- 0.593 -0.718 0.331 -0.087 RESID 44 (F): 0.375 0.134 0.304 -1.216 0.243 -0.303 RESID 45 (G): -0.934 ----- 0.221 -0.549 ----- 0.072 RESID 46 (S): -0.149 ----- -0.526 -0.124 0.364 -0.006 RESID 47 (L): 0.284 ----- 1.259 -0.113 -0.478 -0.086 RESID 48 (A): -0.154 ----- 0.223 -0.371 -0.206 -0.107 RESID 49 (G): -1.615 ----- -0.603 -0.605 ----- -0.560 RESID 50 (L): -0.948 ----- -0.560 -0.831 0.641 -0.672 RESID 51 (G): 0.292 ----- -0.734 -0.959 ----- 0.182 RESID 52 (A): 0.240 0.023 -0.863 -0.210 -0.130 -0.323 RESID 53 (Y): -1.069 ----- -0.095 -1.940 -0.042 0.254 RESID 54 (Q): 7.026 ----- ----- 1.767 -1.619 0.365 RESID 55 (L): 1.877 0.141 1.800 0.067 0.335 -0.429 RESID 56 (S): -2.597 ----- -0.270 -0.596 0.009 -0.547 RESID 57 (Q): 0.788 -0.101 0.580 -1.347 0.202 -0.279 RESID 58 (D): -0.432 ----- ----- -0.517 ----- 0.001 RESID 59 (P): ----- ----- -0.734 ----- ----- ----- RESID 60 (R): -1.636 ----- -0.484 -0.979 -0.636 -0.110 RESID 61 (N): -1.200 ----- ----- -1.195 -0.260 0.010 RESID 62 (V): 0.431 ----- ----- -0.890 -0.082 0.182 RESID 63 (W): 0.040 0.157 -1.138 -0.718 0.496 -0.294 RESID 64 (V): 0.110 ----- 0.579 0.706 0.676 -0.173 RESID 65 (F): 0.492 -0.194 1.427 1.284 0.246 -0.563 RESID 66 (L): -2.195 ----- 0.505 0.056 -0.304 0.476 RESID 67 (A): 0.493 0.442 0.742 -0.554 ----- 0.051 RESID 68 (T): -4.465 ----- -0.922 -3.326 0.733 -0.154 RESID 69 (S): 0.722 ----- -1.038 -0.946 ----- -0.347 RESID 70 (G): 0.704 ----- -0.485 -0.656 ----- 0.093 RESID 71 (T): -1.767 ----- -0.390 0.306 0.049 -0.269 RESID 72 (L): -1.910 ----- 0.639 -0.660 ----- -0.705 RESID 73 (A): 2.522 ----- 0.882 1.056 -0.334 0.089 RESID 74 (G): -2.269 ----- ----- 0.299 ----- 0.441 RESID 75 (I): 1.973 ----- 2.363 2.580 -2.111 -0.606 RESID 76 (M): 4.075 ----- ----- 2.592 ----- 0.474 RESID 77 (G): 2.841 ----- ----- 1.178 ----- -0.270 RESID 78 (M): -3.520 ----- ----- -0.412 ----- -0.590 RESID 79 (R): -2.576 ----- ----- -3.361 ----- -0.005 RESID 81 (Y): ----- ----- 0.883 ----- ----- ----- RESID 82 (H): -2.877 ----- -0.116 -2.112 ----- 0.041 RESID 83 (S): 2.949 ----- 1.761 1.118 0.166 -0.686 RESID 84 (G): 1.099 ----- 0.992 0.780 ----- -0.281 RESID 85 (K): -1.092 ----- ----- 1.471 -0.934 -0.115 RESID 86 (F): 5.452 ----- ----- 0.358 0.700 0.312 RESID 87 (M): -2.314 ----- ----- -2.607 ----- 0.559 RESID 88 (P): ----- ----- 1.614 ----- ----- ----- RESID 89 (A): 1.694 ----- 1.822 0.629 -1.357 -0.040 RESID 90 (G): -0.966 ----- -0.224 0.389 ----- 0.728 RESID 91 (L): -6.080 ----- -1.678 -2.206 0.168 -0.798 RESID 92 (I): -1.832 ----- -0.982 -3.119 1.877 -0.231 RESID 93 (A): 4.639 ----- -0.314 -2.319 0.799 -0.027 RESID 94 (G): 2.397 ----- -0.503 -1.548 ----- -0.079 RESID 95 (A): -1.205 ----- 0.457 ----- ----- -0.047 RESID 96 (S): -0.251 ----- -0.740 ----- ----- -0.080 RESID 97 (L): -0.560 ----- 0.885 ----- ----- 0.024 RESID 99 (M): -0.066 ----- 0.404 -1.144 ----- -0.677 RESID 100 (V): -0.283 ----- 0.713 0.273 ----- -0.182 RESID 101 (A): 0.389 ----- 1.252 -0.139 ----- 0.081 RESID 102 (K): 0.247 ----- -1.585 -1.663 ----- -0.237 RESID 103 (V): 2.509 ----- -1.843 0.162 ----- -0.099 RESID 104 (G): 1.418 ----- 1.089 1.381 ----- 0.651 RESID 105 (V): -0.314 ----- 4.660 3.188 ----- 0.063 RESID 106 (S): -6.398 ----- 3.845 2.386 ----- -0.746 RESID 107 (M): -1.017 ----- 2.955 0.591 ----- -0.548 RESID 108 (F): 1.314 ----- 1.785 1.110 ----- -0.390 RESID 109 (N): -2.884 ----- 0.472 -0.482 -0.353 -0.325 RESID 110 (R): -0.646 ----- ----- 0.564 ----- -0.545 RESID 111 (P): ----- ----- 0.651 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.198 ppm Count: 100 Average Difference: 0.178 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 35 Average Difference: -0.112 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 87 Average Difference: -0.250 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 98 Average Difference: 0.331 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 0.809 ppm Count: 58 Average Difference: 0.134 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 100 Average Difference: 0.127 +/- 0.365 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 173.726 2.444 RESID 3 (D): N 120.369 120.369 120.395 -0.026 RESID 3 (D): HA 4.150 4.150 4.836 -0.686 RESID 3 (D): C 176.980 176.980 175.251 1.729 RESID 3 (D): CA 54.837 54.837 53.759 1.078 RESID 3 (D): CB 40.796 40.796 42.517 -1.721 RESID 3 (D): H 8.275 8.275 8.660 -0.385 RESID 4 (T): N 114.220 114.220 114.981 -0.761 RESID 4 (T): HA 4.636 4.636 3.984 0.652 RESID 4 (T): C 175.530 175.530 174.691 0.839 RESID 4 (T): CA 62.790 62.790 62.727 0.063 RESID 4 (T): CB 69.134 69.134 68.986 0.148 RESID 4 (T): H 7.990 7.990 8.477 -0.487 RESID 5 (S): N 117.664 117.664 118.313 -0.649 RESID 5 (S): HA 4.296 4.296 4.633 -0.337 RESID 5 (S): C 175.200 175.200 174.620 0.580 RESID 5 (S): CA 59.443 59.443 58.186 1.257 RESID 5 (S): CB 63.438 63.438 62.309 1.129 RESID 5 (S): H 8.255 8.255 8.590 -0.335 RESID 6 (S): N 117.093 117.093 117.999 -0.906 RESID 6 (S): HA 4.317 4.317 4.079 0.238 RESID 6 (S): C 174.770 174.770 173.710 1.060 RESID 6 (S): CA 58.737 58.737 60.894 -2.157 RESID 6 (S): CB 63.656 63.656 62.735 0.921 RESID 6 (S): H 8.050 8.050 8.057 -0.007 RESID 7 (V): N 119.995 119.995 121.336 -1.341 RESID 7 (V): C 176.150 176.150 174.033 2.117 RESID 7 (V): CA 62.743 62.743 62.448 0.295 RESID 7 (V): CB 32.215 32.215 32.811 -0.596 RESID 7 (V): H 7.775 7.775 7.795 -0.020 RESID 8 (V): N 121.090 121.090 117.604 3.486 RESID 8 (V): CA 60.910 60.910 58.505 2.405 RESID 8 (V): H 7.730 7.730 7.680 0.050 RESID 9 (P): C 178.410 178.410 177.817 0.593 RESID 9 (P): CA 63.510 63.510 61.953 1.557 RESID 10 (L): N 121.410 121.410 123.117 -1.707 RESID 10 (L): C 178.910 178.910 178.163 0.747 RESID 10 (L): CA 56.850 56.850 58.861 -2.010 RESID 10 (L): CB 41.445 41.445 41.899 -0.454 RESID 10 (L): H 7.930 7.930 8.449 -0.519 RESID 11 (H): N 116.900 116.900 116.925 -0.025 RESID 11 (H): HA 4.631 4.631 4.337 0.294 RESID 11 (H): C 174.990 174.990 177.574 -2.584 RESID 11 (H): CA 57.000 57.000 59.733 -2.733 RESID 11 (H): CB 27.960 27.960 29.441 -1.481 RESID 11 (H): H 8.384 8.384 8.401 -0.017 RESID 12 (W): C 177.660 177.660 179.041 -1.381 RESID 13 (F): N 119.238 119.238 118.910 0.328 RESID 13 (F): HA 4.288 4.288 4.160 0.128 RESID 13 (F): C 177.410 177.410 178.181 -0.771 RESID 13 (F): CA 60.698 60.698 62.431 -1.733 RESID 13 (F): CB 38.344 38.344 38.855 -0.511 RESID 13 (F): H 7.883 7.883 8.565 -0.682 RESID 14 (G): N 107.209 107.209 106.172 1.037 RESID 14 (G): C 176.220 176.220 175.779 0.441 RESID 14 (G): CA 47.080 47.080 47.279 -0.199 RESID 14 (G): H 7.911 7.911 8.511 -0.600 RESID 15 (F): N 121.880 121.880 123.377 -1.497 RESID 15 (F): HA 4.413 4.413 4.273 0.140 RESID 15 (F): C 177.840 177.840 177.529 0.311 RESID 15 (F): CA 60.090 60.090 60.468 -0.378 RESID 15 (F): CB 38.849 38.849 38.972 -0.123 RESID 15 (F): H 7.900 7.900 8.292 -0.392 RESID 16 (G): N 107.640 107.640 107.018 0.622 RESID 16 (G): C 174.910 174.910 175.767 -0.857 RESID 16 (G): CA 47.330 47.330 47.059 0.271 RESID 16 (G): H 8.320 8.320 8.468 -0.148 RESID 17 (Y): N 121.804 121.804 122.995 -1.191 RESID 17 (Y): C 177.120 177.120 177.350 -0.230 RESID 17 (Y): CA 61.670 61.670 62.124 -0.454 RESID 17 (Y): CB 38.401 38.401 38.441 -0.040 RESID 17 (Y): H 8.365 8.365 8.073 0.292 RESID 18 (A): N 120.785 120.785 120.317 0.468 RESID 18 (A): HA 3.883 3.883 3.913 -0.030 RESID 18 (A): C 178.790 178.790 179.212 -0.422 RESID 18 (A): CA 55.040 55.040 55.016 0.024 RESID 18 (A): CB 17.721 17.721 17.875 -0.154 RESID 18 (A): H 7.949 7.949 8.259 -0.310 RESID 19 (A): N 120.210 120.210 120.653 -0.443 RESID 19 (A): CA 54.850 54.850 54.273 0.577 RESID 19 (A): CB 17.721 17.721 17.987 -0.266 RESID 19 (A): H 7.870 7.870 7.636 0.234 RESID 20 (L): N 120.090 120.090 120.892 -0.802 RESID 20 (L): CA 52.000 52.000 58.053 -6.053 RESID 20 (L): H 8.000 8.000 7.629 0.371 RESID 21 (V): N 118.299 118.299 119.098 -0.799 RESID 21 (V): C 178.920 178.920 177.502 1.418 RESID 21 (V): CA 65.620 65.620 66.451 -0.830 RESID 21 (V): CB 31.277 31.277 31.614 -0.337 RESID 21 (V): H 7.947 7.947 7.920 0.027 RESID 22 (A): N 122.600 122.600 120.256 2.344 RESID 22 (A): HA 4.173 4.173 3.880 0.293 RESID 22 (A): C 179.540 179.540 179.371 0.169 RESID 22 (A): CA 54.208 54.208 55.349 -1.141 RESID 22 (A): CB 18.442 18.442 17.874 0.568 RESID 22 (A): H 7.819 7.819 8.020 -0.201 RESID 23 (S): N 113.502 113.502 114.744 -1.242 RESID 23 (S): HA 4.015 4.015 3.975 0.040 RESID 23 (S): C 175.890 175.890 176.953 -1.063 RESID 23 (S): CA 60.490 60.490 62.828 -2.338 RESID 23 (S): CB 63.510 63.510 62.836 0.674 RESID 23 (S): H 7.826 7.826 8.144 -0.318 RESID 24 (G): N 109.939 109.939 108.393 1.546 RESID 24 (G): C 176.180 176.180 175.596 0.584 RESID 24 (G): CA 46.650 46.650 46.907 -0.257 RESID 24 (G): H 7.985 7.985 8.176 -0.191 RESID 25 (G): N 109.396 109.396 110.317 -0.921 RESID 25 (G): C 175.330 175.330 176.060 -0.730 RESID 25 (G): CA 46.170 46.170 46.673 -0.503 RESID 25 (G): H 8.235 8.235 7.938 0.297 RESID 26 (I): N 120.211 120.211 120.000 0.211 RESID 26 (I): C 177.400 177.400 178.072 -0.672 RESID 26 (I): CA 63.830 63.830 64.938 -1.107 RESID 26 (I): CB 37.839 37.839 37.931 -0.092 RESID 26 (I): H 7.998 7.998 7.934 0.064 RESID 27 (I): N 120.051 120.051 120.005 0.046 RESID 27 (I): C 177.900 177.900 178.104 -0.204 RESID 27 (I): CA 63.850 63.850 62.966 0.884 RESID 27 (I): CB 36.830 36.830 35.662 1.168 RESID 27 (I): H 7.998 7.998 8.811 -0.813 RESID 28 (G): N 107.531 107.531 107.429 0.102 RESID 28 (G): C 176.120 176.120 176.537 -0.417 RESID 28 (G): CA 46.800 46.800 46.433 0.367 RESID 28 (G): H 7.983 7.983 7.486 0.497 RESID 29 (Y): N 120.900 120.900 123.947 -3.047 RESID 29 (Y): C 176.530 176.530 177.403 -0.873 RESID 29 (Y): CA 60.730 60.730 60.433 0.297 RESID 29 (Y): CB 38.488 38.488 38.598 -0.110 RESID 29 (Y): H 7.726 7.726 8.130 -0.404 RESID 30 (V): N 117.958 117.958 113.060 4.898 RESID 30 (V): C 177.600 177.600 176.779 0.821 RESID 30 (V): CA 64.375 64.375 63.308 1.067 RESID 30 (V): CB 31.421 31.421 32.560 -1.139 RESID 30 (V): H 7.849 7.849 8.000 -0.151 RESID 31 (K): N 120.116 120.116 117.409 2.707 RESID 31 (K): C 177.090 177.090 175.015 2.075 RESID 31 (K): CA 57.770 57.770 58.005 -0.235 RESID 31 (K): CB 32.215 32.215 31.576 0.639 RESID 31 (K): H 8.072 8.072 7.383 0.689 RESID 32 (A): N 122.082 122.082 120.448 1.634 RESID 32 (A): HA 4.241 4.241 4.356 -0.115 RESID 32 (A): C 178.780 178.780 176.233 2.547 RESID 32 (A): CA 53.260 53.260 51.932 1.328 RESID 32 (A): CB 18.730 18.730 20.035 -1.305 RESID 32 (A): H 7.786 7.786 7.484 0.302 RESID 33 (G): N 106.746 106.746 109.402 -2.656 RESID 33 (G): C 174.790 174.790 174.402 0.388 RESID 33 (G): CA 45.820 45.820 44.728 1.092 RESID 33 (G): H 7.964 7.964 8.339 -0.375 RESID 34 (S): N 115.541 115.541 117.219 -1.678 RESID 34 (S): HA 4.491 4.491 4.475 0.016 RESID 34 (S): C 174.920 174.920 175.310 -0.390 RESID 34 (S): CA 58.730 58.730 58.258 0.471 RESID 34 (S): CB 63.798 63.798 64.047 -0.249 RESID 34 (S): H 8.049 8.049 7.964 0.085 RESID 35 (V): N 121.887 121.887 126.821 -4.934 RESID 35 (V): CA 65.330 65.330 65.700 -0.370 RESID 35 (V): CB 29.330 29.330 30.047 -0.717 RESID 35 (V): H 8.332 8.332 8.863 -0.531 RESID 37 (S): N 113.762 113.762 115.234 -1.472 RESID 37 (S): CA 61.130 61.130 61.581 -0.452 RESID 37 (S): CB 62.789 62.789 62.696 0.094 RESID 37 (S): H 7.924 7.924 8.217 -0.293 RESID 38 (L): N 124.450 124.450 121.856 2.594 RESID 38 (L): C 176.440 176.440 178.282 -1.842 RESID 38 (L): CA 57.360 57.360 58.102 -0.742 RESID 38 (L): CB 41.805 41.805 41.930 -0.125 RESID 38 (L): H 8.108 8.108 7.489 0.619 RESID 39 (A): N 121.290 121.290 120.765 0.525 RESID 39 (A): CA 54.610 54.610 55.083 -0.473 RESID 39 (A): H 8.250 8.250 7.800 0.450 RESID 40 (A): N 120.070 120.070 119.399 0.671 RESID 40 (A): C 179.910 179.910 179.687 0.223 RESID 40 (A): CA 55.110 55.110 54.893 0.217 RESID 40 (A): CB 18.081 18.081 18.402 -0.321 RESID 40 (A): H 8.145 8.145 8.496 -0.351 RESID 41 (G): N 104.977 104.977 107.838 -2.861 RESID 41 (G): C 174.870 174.870 175.849 -0.979 RESID 41 (G): CA 46.925 46.925 46.734 0.191 RESID 41 (G): H 8.103 8.103 7.959 0.144 RESID 42 (L): N 122.431 122.431 122.564 -0.133 RESID 42 (L): CA 57.330 57.330 58.150 -0.820 RESID 42 (L): CB 41.805 41.805 42.240 -0.435 RESID 42 (L): H 7.796 7.796 7.832 -0.036 RESID 43 (L): N 119.483 119.483 119.598 -0.115 RESID 43 (L): C 179.910 179.910 179.439 0.471 RESID 43 (L): CA 57.770 57.770 58.437 -0.667 RESID 43 (L): CB 41.372 41.372 41.050 0.322 RESID 43 (L): H 7.862 7.862 7.936 -0.074 RESID 44 (F): N 117.117 117.117 118.171 -1.054 RESID 44 (F): HA 4.371 4.371 4.387 -0.016 RESID 44 (F): C 178.530 178.530 177.976 0.554 RESID 44 (F): CA 60.150 60.150 60.207 -0.057 RESID 44 (F): CB 38.128 38.128 38.224 -0.096 RESID 44 (F): H 8.343 8.343 8.515 -0.172 RESID 45 (G): N 107.605 107.605 109.084 -1.479 RESID 45 (G): C 176.400 176.400 176.175 0.225 RESID 45 (G): CA 46.750 46.750 47.571 -0.821 RESID 45 (G): H 8.150 8.150 7.775 0.375 RESID 46 (S): N 117.713 117.713 117.681 0.032 RESID 46 (S): C 176.130 176.130 176.832 -0.702 RESID 46 (S): CA 61.240 61.240 61.444 -0.204 RESID 46 (S): CB 63.294 63.294 62.840 0.454 RESID 46 (S): H 7.942 7.942 7.883 0.059 RESID 47 (L): N 121.618 121.618 122.323 -0.705 RESID 47 (L): C 178.510 178.510 177.960 0.550 RESID 47 (L): CA 56.760 56.760 57.281 -0.520 RESID 47 (L): CB 41.156 41.156 41.093 0.063 RESID 47 (L): H 7.910 7.910 8.146 -0.236 RESID 48 (A): N 121.557 121.557 120.382 1.175 RESID 48 (A): C 180.040 180.040 179.761 0.279 RESID 48 (A): CA 54.550 54.550 55.336 -0.786 RESID 48 (A): CB 18.081 18.081 18.380 -0.299 RESID 48 (A): H 7.878 7.878 8.594 -0.716 RESID 49 (G): N 106.435 106.435 107.344 -0.909 RESID 49 (G): C 175.740 175.740 176.053 -0.313 RESID 49 (G): CA 46.280 46.280 47.085 -0.805 RESID 49 (G): H 8.085 8.085 8.276 -0.191 RESID 50 (L): N 121.230 121.230 122.884 -1.654 RESID 50 (L): C 178.390 178.390 179.050 -0.660 RESID 50 (L): CA 56.430 56.430 57.861 -1.431 RESID 50 (L): CB 41.661 41.661 41.549 0.112 RESID 50 (L): H 7.770 7.770 7.904 -0.134 RESID 51 (G): N 106.525 106.525 106.717 -0.192 RESID 51 (G): C 174.820 174.820 175.741 -0.921 RESID 51 (G): CA 46.290 46.290 47.163 -0.873 RESID 51 (G): H 8.090 8.090 7.866 0.224 RESID 52 (A): N 122.773 122.773 122.844 -0.071 RESID 52 (A): HA 4.102 4.102 4.103 -0.001 RESID 52 (A): C 178.320 178.320 177.999 0.321 RESID 52 (A): CA 53.420 53.420 54.105 -0.685 RESID 52 (A): CB 18.442 18.442 18.403 0.039 RESID 52 (A): H 7.819 7.819 8.228 -0.409 RESID 53 (Y): N 118.481 118.481 117.970 0.511 RESID 53 (Y): C 176.390 176.390 177.087 -0.697 RESID 53 (Y): CA 59.000 59.000 60.624 -1.624 RESID 53 (Y): CB 38.344 38.344 39.229 -0.885 RESID 53 (Y): H 7.794 7.794 7.352 0.442 RESID 54 (Q): N 120.770 120.770 116.708 4.062 RESID 54 (Q): CA 56.560 56.560 55.323 1.237 RESID 54 (Q): CB 28.648 28.648 29.395 -0.747 RESID 54 (Q): H 8.033 8.033 8.584 -0.551 RESID 55 (L): N 121.847 121.847 121.804 0.043 RESID 55 (L): HA 4.170 4.170 4.096 0.074 RESID 55 (L): C 177.790 177.790 176.965 0.825 RESID 55 (L): CA 56.010 56.010 55.578 0.432 RESID 55 (L): CB 41.805 41.805 40.600 1.205 RESID 55 (L): H 8.018 8.018 7.850 0.168 RESID 56 (S): N 113.937 113.937 120.309 -6.372 RESID 56 (S): C 174.710 174.710 174.260 0.450 RESID 56 (S): CA 59.050 59.050 59.438 -0.388 RESID 56 (S): CB 63.554 63.554 61.649 1.905 RESID 56 (S): H 7.892 7.892 8.499 -0.607 RESID 57 (Q): N 120.154 120.154 120.207 -0.053 RESID 57 (Q): HA 4.243 4.243 4.481 -0.238 RESID 57 (Q): C 175.760 175.760 174.768 0.992 RESID 57 (Q): CA 55.650 55.650 56.562 -0.912 RESID 57 (Q): CB 29.548 29.548 31.464 -1.916 RESID 57 (Q): H 7.625 7.625 8.331 -0.706 RESID 58 (D): N 120.090 120.090 119.410 0.680 RESID 58 (D): CA 52.000 52.000 50.586 1.414 RESID 58 (D): H 8.000 8.000 7.692 0.308 RESID 59 (P): C 177.890 177.890 178.612 -0.722 RESID 60 (R): N 117.806 117.806 119.136 -1.330 RESID 60 (R): C 178.330 178.330 178.448 -0.118 RESID 60 (R): CA 58.895 58.895 60.307 -1.413 RESID 60 (R): CB 29.202 29.202 30.012 -0.810 RESID 60 (R): H 8.402 8.402 8.460 -0.058 RESID 61 (N): N 116.920 116.920 117.574 -0.654 RESID 61 (N): CA 55.300 55.300 55.961 -0.661 RESID 61 (N): CB 38.067 38.067 37.730 0.337 RESID 61 (N): H 7.930 7.930 8.186 -0.256 RESID 62 (V): N 120.795 120.795 121.159 -0.364 RESID 62 (V): CA 65.927 65.927 66.512 -0.585 RESID 62 (V): CB 30.994 30.994 31.994 -1.000 RESID 62 (V): H 7.783 7.783 7.485 0.298 RESID 63 (W): N 120.550 120.550 119.706 0.844 RESID 63 (W): HA 4.417 4.417 4.278 0.139 RESID 63 (W): C 177.850 177.850 178.211 -0.361 RESID 63 (W): CA 60.130 60.130 62.431 -2.300 RESID 63 (W): CB 29.313 29.313 28.813 0.500 RESID 63 (W): H 7.760 7.760 8.044 -0.284 RESID 64 (V): N 117.896 117.896 118.609 -0.713 RESID 64 (V): C 179.270 179.270 178.166 1.104 RESID 64 (V): CA 66.530 66.530 66.594 -0.064 RESID 64 (V): CB 31.308 31.308 31.401 -0.093 RESID 64 (V): H 7.905 7.905 7.951 -0.046 RESID 65 (F): N 122.086 122.086 119.366 2.720 RESID 65 (F): HA 4.225 4.225 4.161 0.064 RESID 65 (F): C 177.760 177.760 177.467 0.293 RESID 65 (F): CA 61.290 61.290 62.411 -1.121 RESID 65 (F): CB 38.560 38.560 38.900 -0.340 RESID 65 (F): H 7.857 7.857 8.095 -0.238 RESID 66 (L): N 121.304 121.304 121.311 -0.007 RESID 66 (L): C 179.060 179.060 178.246 0.814 RESID 66 (L): CA 57.800 57.800 58.431 -0.631 RESID 66 (L): CB 41.300 41.300 41.734 -0.435 RESID 66 (L): H 8.326 8.326 8.450 -0.124 RESID 67 (A): N 120.420 120.420 119.031 1.389 RESID 67 (A): HA 4.396 4.396 3.861 0.535 RESID 67 (A): C 180.180 180.180 179.698 0.482 RESID 67 (A): CA 54.590 54.590 54.987 -0.397 RESID 67 (A): H 8.283 8.283 7.938 0.345 RESID 68 (T): N 111.152 111.152 115.849 -4.697 RESID 68 (T): C 175.830 175.830 176.648 -0.818 RESID 68 (T): CA 64.159 64.159 66.780 -2.621 RESID 68 (T): CB 69.711 69.711 68.237 1.474 RESID 68 (T): H 7.951 7.951 7.933 0.018 RESID 69 (S): N 117.883 117.883 116.509 1.374 RESID 69 (S): C 176.000 176.000 176.869 -0.869 RESID 69 (S): CA 60.730 60.730 61.160 -0.430 RESID 69 (S): H 7.839 7.839 8.125 -0.286 RESID 70 (G): N 111.078 111.078 109.715 1.363 RESID 70 (G): C 175.830 175.830 176.195 -0.365 RESID 70 (G): CA 46.710 46.710 47.492 -0.782 RESID 70 (G): H 8.269 8.269 8.039 0.230 RESID 71 (T): N 117.727 117.727 119.367 -1.640 RESID 71 (T): C 176.110 176.110 176.457 -0.347 RESID 71 (T): CA 66.178 66.178 65.936 0.242 RESID 71 (T): CB 68.630 68.630 68.618 0.012 RESID 71 (T): H 7.823 7.823 7.823 -0.000 RESID 72 (L): N 121.422 121.422 121.755 -0.333 RESID 72 (L): C 178.620 178.620 178.238 0.382 RESID 72 (L): CA 57.690 57.690 58.848 -1.158 RESID 72 (L): H 7.846 7.846 8.373 -0.527 RESID 73 (A): N 121.160 121.160 118.758 2.402 RESID 73 (A): C 180.440 180.440 180.109 0.331 RESID 73 (A): CA 55.180 55.180 54.054 1.126 RESID 73 (A): CB 17.865 17.865 18.468 -0.603 RESID 73 (A): H 8.050 8.050 8.152 -0.102 RESID 74 (G): N 106.017 106.017 109.214 -3.197 RESID 74 (G): CA 47.010 47.010 46.940 0.070 RESID 74 (G): H 8.132 8.132 7.750 0.382 RESID 75 (I): N 122.030 122.030 116.357 5.673 RESID 75 (I): C 178.530 178.530 176.666 1.864 RESID 75 (I): CA 64.730 64.730 63.659 1.071 RESID 75 (I): CB 37.767 37.767 37.892 -0.125 RESID 75 (I): H 7.930 7.930 7.794 0.136 RESID 76 (M): N 117.920 117.920 118.864 -0.944 RESID 76 (M): CA 57.810 57.810 54.624 3.186 RESID 76 (M): H 8.140 8.140 7.554 0.586 RESID 77 (G): N 109.118 109.118 105.124 3.994 RESID 77 (G): CA 45.771 45.771 43.937 1.834 RESID 77 (G): H 7.920 7.920 8.360 -0.440 RESID 78 (M): N 119.220 119.220 116.152 3.068 RESID 78 (M): CA 55.810 55.810 56.574 -0.764 RESID 78 (M): H 7.950 7.950 8.244 -0.294 RESID 79 (R): N 120.090 120.090 122.219 -2.129 RESID 79 (R): CA 52.000 52.000 56.043 -4.043 RESID 79 (R): H 8.000 8.000 8.353 -0.353 RESID 81 (Y): C 176.310 176.310 174.503 1.807 RESID 82 (H): N 118.270 118.270 123.719 -5.449 RESID 82 (H): C 174.940 174.940 173.810 1.130 RESID 82 (H): CA 55.850 55.850 56.536 -0.687 RESID 82 (H): H 8.130 8.130 7.980 0.150 RESID 83 (S): N 115.818 115.818 115.502 0.316 RESID 83 (S): C 175.470 175.470 174.717 0.753 RESID 83 (S): CA 59.430 59.430 57.921 1.509 RESID 83 (S): CB 63.870 63.870 64.411 -0.541 RESID 83 (S): H 8.007 8.007 8.502 -0.495 RESID 84 (G): N 110.518 110.518 111.039 -0.521 RESID 84 (G): C 174.740 174.740 173.954 0.786 RESID 84 (G): CA 45.930 45.930 46.312 -0.382 RESID 84 (G): H 8.099 8.099 8.682 -0.583 RESID 85 (K): N 120.088 120.088 118.209 1.879 RESID 85 (K): CA 56.443 56.443 56.945 -0.502 RESID 85 (K): CB 32.359 32.359 33.227 -0.868 RESID 85 (K): H 7.810 7.810 7.636 0.174 RESID 86 (F): N 118.766 118.766 118.273 0.493 RESID 86 (F): CA 57.810 57.810 58.869 -1.059 RESID 86 (F): CB 39.281 39.281 40.755 -1.474 RESID 86 (F): H 7.911 7.911 7.901 0.010 RESID 87 (M): N 120.600 120.600 120.399 0.201 RESID 87 (M): CA 53.150 53.150 54.226 -1.076 RESID 87 (M): H 7.670 7.670 8.007 -0.337 RESID 88 (P): C 176.820 176.820 176.171 0.649 RESID 89 (A): N 124.300 124.300 121.508 2.792 RESID 89 (A): C 179.480 179.480 176.889 2.591 RESID 89 (A): CA 53.390 53.390 51.987 1.403 RESID 89 (A): CB 18.802 18.802 19.617 -0.815 RESID 89 (A): H 8.302 8.302 7.998 0.304 RESID 90 (G): N 107.011 107.011 107.893 -0.882 RESID 90 (G): C 174.920 174.920 174.896 0.024 RESID 90 (G): CA 45.880 45.880 44.309 1.571 RESID 90 (G): H 8.341 8.341 8.001 0.340 RESID 91 (L): N 120.873 120.873 122.206 -1.333 RESID 91 (L): C 177.250 177.250 179.121 -1.871 RESID 91 (L): CA 56.100 56.100 57.588 -1.488 RESID 91 (L): CB 42.094 42.094 42.066 0.028 RESID 91 (L): H 7.732 7.732 8.478 -0.746 RESID 92 (I): N 118.245 118.245 119.831 -1.586 RESID 92 (I): C 177.130 177.130 177.424 -0.294 RESID 92 (I): CA 60.914 60.914 65.104 -4.190 RESID 92 (I): CB 38.128 38.128 37.301 0.827 RESID 92 (I): H 7.668 7.668 7.878 -0.210 RESID 93 (A): N 127.523 127.523 121.132 6.391 RESID 93 (A): C 179.370 179.370 179.644 -0.274 RESID 93 (A): CA 52.838 52.838 55.215 -2.377 RESID 93 (A): CB 19.019 19.019 18.097 0.922 RESID 93 (A): H 8.110 8.110 8.261 -0.151 RESID 94 (G): N 109.013 109.013 106.650 2.363 RESID 94 (G): C 175.290 175.290 175.765 -0.475 RESID 94 (G): CA 45.420 45.420 46.970 -1.550 RESID 94 (G): H 8.180 8.180 8.035 0.145 RESID 95 (A): N 123.130 123.130 124.589 -1.459 RESID 95 (A): C 180.040 180.040 179.715 0.325 RESID 95 (A): H 8.230 8.230 8.221 0.009 RESID 96 (S): N 114.606 114.606 114.536 0.070 RESID 96 (S): C 176.140 176.140 176.617 -0.477 RESID 96 (S): H 7.915 7.915 7.937 -0.022 RESID 97 (L): N 122.651 122.651 122.366 0.285 RESID 97 (L): C 179.140 179.140 178.736 0.404 RESID 97 (L): H 8.066 8.066 8.146 -0.080 RESID 99 (M): N 118.381 118.381 118.740 -0.359 RESID 99 (M): C 178.830 178.830 178.207 0.623 RESID 99 (M): CA 58.730 58.730 59.880 -1.150 RESID 99 (M): H 7.682 7.682 8.313 -0.631 RESID 100 (V): N 118.713 118.713 116.917 1.796 RESID 100 (V): C 177.930 177.930 177.631 0.299 RESID 100 (V): CA 66.230 66.230 66.329 -0.099 RESID 100 (V): H 7.821 7.821 8.084 -0.263 RESID 101 (A): N 122.160 122.160 122.484 -0.324 RESID 101 (A): C 180.470 180.470 179.407 1.063 RESID 101 (A): CA 55.340 55.340 55.176 0.164 RESID 101 (A): H 8.110 8.110 8.321 -0.211 RESID 102 (K): N 120.260 120.260 117.547 2.713 RESID 102 (K): C 177.490 177.490 177.904 -0.414 RESID 102 (K): CA 57.490 57.490 59.077 -1.587 RESID 102 (K): H 7.870 7.870 7.634 0.236 RESID 103 (V): N 120.410 120.410 115.915 4.495 RESID 103 (V): C 176.240 176.240 177.701 -1.461 RESID 103 (V): CA 65.720 65.720 64.622 1.098 RESID 103 (V): H 7.990 7.990 7.682 0.308 RESID 104 (G): N 108.926 108.926 107.482 1.444 RESID 104 (G): C 175.150 175.150 174.828 0.322 RESID 104 (G): CA 47.650 47.650 45.606 2.044 RESID 104 (G): H 8.477 8.477 7.762 0.715 RESID 105 (V): N 119.350 119.350 119.988 -0.638 RESID 105 (V): C 178.390 178.390 175.130 3.260 RESID 105 (V): CA 66.140 66.140 62.047 4.093 RESID 105 (V): H 8.310 8.310 8.125 0.185 RESID 106 (S): N 115.964 115.964 115.711 0.253 RESID 106 (S): C 177.250 177.250 174.072 3.178 RESID 106 (S): CA 61.130 61.130 59.763 1.367 RESID 106 (S): H 7.815 7.815 8.089 -0.274 RESID 107 (M): N 120.190 120.190 119.436 0.754 RESID 107 (M): C 177.190 177.190 176.030 1.160 RESID 107 (M): CA 57.450 57.450 56.334 1.117 RESID 107 (M): H 7.820 7.820 8.481 -0.661 RESID 108 (F): N 117.325 117.325 119.998 -2.673 RESID 108 (F): C 175.740 175.740 173.764 1.976 RESID 108 (F): CA 58.870 58.870 58.735 0.135 RESID 108 (F): H 7.735 7.735 8.053 -0.318 RESID 109 (N): N 118.878 118.878 119.777 -0.899 RESID 109 (N): C 174.830 174.830 173.312 1.518 RESID 109 (N): CA 53.060 53.060 52.434 0.626 RESID 109 (N): CB 39.065 39.065 38.972 0.092 RESID 109 (N): H 7.907 7.907 7.118 0.789 RESID 110 (R): N 122.870 122.870 122.949 -0.079 RESID 110 (R): CA 54.150 54.150 54.629 -0.479 RESID 110 (R): H 7.894 7.894 7.872 0.022 RESID 111 (P): C 176.590 176.590 175.985 0.605 N HA C CA CB H RESID 3 (D): -0.026 -0.686 1.729 1.078 -1.721 -0.385 RESID 4 (T): -0.761 0.652 0.839 0.063 0.148 -0.487 RESID 5 (S): -0.649 -0.337 0.580 1.257 1.129 -0.335 RESID 6 (S): -0.906 0.238 1.060 -2.157 0.921 -0.007 RESID 7 (V): -1.341 ----- 2.117 0.295 -0.596 -0.020 RESID 8 (V): 3.486 ----- ----- 2.405 ----- 0.050 RESID 9 (P): ----- ----- 0.593 1.557 ----- ----- RESID 10 (L): -1.707 ----- 0.747 -2.010 -0.454 -0.519 RESID 11 (H): -0.025 0.294 -2.584 -2.733 -1.481 -0.017 RESID 12 (W): ----- ----- -1.381 ----- ----- ----- RESID 13 (F): 0.328 0.128 -0.771 -1.733 -0.511 -0.682 RESID 14 (G): 1.037 ----- 0.441 -0.199 ----- -0.600 RESID 15 (F): -1.497 0.140 0.311 -0.378 -0.123 -0.392 RESID 16 (G): 0.622 ----- -0.857 0.271 ----- -0.148 RESID 17 (Y): -1.191 ----- -0.230 -0.454 -0.040 0.292 RESID 18 (A): 0.468 -0.030 -0.422 0.024 -0.154 -0.310 RESID 19 (A): -0.443 ----- ----- 0.577 -0.266 0.234 RESID 20 (L): -0.802 ----- ----- -6.053 ----- 0.371 RESID 21 (V): -0.799 ----- 1.418 -0.830 -0.337 0.027 RESID 22 (A): 2.344 0.293 0.169 -1.141 0.568 -0.201 RESID 23 (S): -1.242 0.040 -1.063 -2.338 0.674 -0.318 RESID 24 (G): 1.546 ----- 0.584 -0.257 ----- -0.191 RESID 25 (G): -0.921 ----- -0.730 -0.503 ----- 0.297 RESID 26 (I): 0.211 ----- -0.672 -1.107 -0.092 0.064 RESID 27 (I): 0.046 ----- -0.204 0.884 1.168 -0.813 RESID 28 (G): 0.102 ----- -0.417 0.367 ----- 0.497 RESID 29 (Y): -3.047 ----- -0.873 0.297 -0.110 -0.404 RESID 30 (V): 4.898 ----- 0.821 1.067 -1.139 -0.151 RESID 31 (K): 2.707 ----- 2.075 -0.235 0.639 0.689 RESID 32 (A): 1.634 -0.115 2.547 1.328 -1.305 0.302 RESID 33 (G): -2.656 ----- 0.388 1.092 ----- -0.375 RESID 34 (S): -1.678 0.016 -0.390 0.471 -0.249 0.085 RESID 35 (V): -4.934 ----- ----- -0.370 -0.717 -0.531 RESID 37 (S): -1.472 ----- ----- -0.452 0.094 -0.293 RESID 38 (L): 2.594 ----- -1.842 -0.742 -0.125 0.619 RESID 39 (A): 0.525 ----- ----- -0.473 ----- 0.450 RESID 40 (A): 0.671 ----- 0.223 0.217 -0.321 -0.351 RESID 41 (G): -2.861 ----- -0.979 0.191 ----- 0.144 RESID 42 (L): -0.133 ----- ----- -0.820 -0.435 -0.036 RESID 43 (L): -0.115 ----- 0.471 -0.667 0.322 -0.074 RESID 44 (F): -1.054 -0.016 0.554 -0.057 -0.096 -0.172 RESID 45 (G): -1.479 ----- 0.225 -0.821 ----- 0.375 RESID 46 (S): 0.032 ----- -0.702 -0.204 0.454 0.059 RESID 47 (L): -0.705 ----- 0.550 -0.520 0.063 -0.236 RESID 48 (A): 1.175 ----- 0.279 -0.786 -0.299 -0.716 RESID 49 (G): -0.909 ----- -0.313 -0.805 ----- -0.191 RESID 50 (L): -1.654 ----- -0.660 -1.431 0.112 -0.134 RESID 51 (G): -0.192 ----- -0.921 -0.873 ----- 0.224 RESID 52 (A): -0.071 -0.001 0.321 -0.685 0.039 -0.409 RESID 53 (Y): 0.511 ----- -0.697 -1.624 -0.885 0.442 RESID 54 (Q): 4.062 ----- ----- 1.237 -0.747 -0.551 RESID 55 (L): 0.043 0.074 0.825 0.432 1.205 0.168 RESID 56 (S): -6.372 ----- 0.450 -0.388 1.905 -0.607 RESID 57 (Q): -0.053 -0.238 0.992 -0.912 -1.916 -0.706 RESID 58 (D): 0.680 ----- ----- 1.414 ----- 0.308 RESID 59 (P): ----- ----- -0.722 ----- ----- ----- RESID 60 (R): -1.330 ----- -0.118 -1.413 -0.810 -0.058 RESID 61 (N): -0.654 ----- ----- -0.661 0.337 -0.256 RESID 62 (V): -0.364 ----- ----- -0.585 -1.000 0.298 RESID 63 (W): 0.844 0.139 -0.361 -2.300 0.500 -0.284 RESID 64 (V): -0.713 ----- 1.104 -0.064 -0.093 -0.046 RESID 65 (F): 2.720 0.064 0.293 -1.121 -0.340 -0.238 RESID 66 (L): -0.007 ----- 0.814 -0.631 -0.435 -0.124 RESID 67 (A): 1.389 0.535 0.482 -0.397 ----- 0.345 RESID 68 (T): -4.697 ----- -0.818 -2.621 1.474 0.018 RESID 69 (S): 1.374 ----- -0.869 -0.430 ----- -0.286 RESID 70 (G): 1.363 ----- -0.365 -0.782 ----- 0.230 RESID 71 (T): -1.640 ----- -0.347 0.242 0.012 -0.000 RESID 72 (L): -0.333 ----- 0.382 -1.158 ----- -0.527 RESID 73 (A): 2.402 ----- 0.331 1.126 -0.603 -0.102 RESID 74 (G): -3.197 ----- ----- 0.070 ----- 0.382 RESID 75 (I): 5.673 ----- 1.864 1.071 -0.125 0.136 RESID 76 (M): -0.944 ----- ----- 3.186 ----- 0.586 RESID 77 (G): 3.994 ----- ----- 1.834 ----- -0.440 RESID 78 (M): 3.068 ----- ----- -0.764 ----- -0.294 RESID 79 (R): -2.129 ----- ----- -4.043 ----- -0.353 RESID 81 (Y): ----- ----- 1.807 ----- ----- ----- RESID 82 (H): -5.449 ----- 1.130 -0.687 ----- 0.150 RESID 83 (S): 0.316 ----- 0.753 1.509 -0.541 -0.495 RESID 84 (G): -0.521 ----- 0.786 -0.382 ----- -0.583 RESID 85 (K): 1.879 ----- ----- -0.502 -0.868 0.174 RESID 86 (F): 0.493 ----- ----- -1.059 -1.474 0.010 RESID 87 (M): 0.201 ----- ----- -1.076 ----- -0.337 RESID 88 (P): ----- ----- 0.649 ----- ----- ----- RESID 89 (A): 2.792 ----- 2.591 1.403 -0.815 0.304 RESID 90 (G): -0.882 ----- 0.024 1.571 ----- 0.340 RESID 91 (L): -1.333 ----- -1.871 -1.488 0.028 -0.746 RESID 92 (I): -1.586 ----- -0.294 -4.190 0.827 -0.210 RESID 93 (A): 6.391 ----- -0.274 -2.377 0.922 -0.151 RESID 94 (G): 2.363 ----- -0.475 -1.550 ----- 0.145 RESID 95 (A): -1.459 ----- 0.325 ----- ----- 0.009 RESID 96 (S): 0.070 ----- -0.477 ----- ----- -0.022 RESID 97 (L): 0.285 ----- 0.404 ----- ----- -0.080 RESID 99 (M): -0.359 ----- 0.623 -1.150 ----- -0.631 RESID 100 (V): 1.796 ----- 0.299 -0.099 ----- -0.263 RESID 101 (A): -0.324 ----- 1.063 0.164 ----- -0.211 RESID 102 (K): 2.713 ----- -0.414 -1.587 ----- 0.236 RESID 103 (V): 4.495 ----- -1.461 1.098 ----- 0.308 RESID 104 (G): 1.444 ----- 0.322 2.044 ----- 0.715 RESID 105 (V): -0.638 ----- 3.260 4.093 ----- 0.185 RESID 106 (S): 0.253 ----- 3.178 1.367 ----- -0.274 RESID 107 (M): 0.754 ----- 1.160 1.117 ----- -0.661 RESID 108 (F): -2.673 ----- 1.976 0.135 ----- -0.318 RESID 109 (N): -0.899 ----- 1.518 0.626 0.092 0.789 RESID 110 (R): -0.079 ----- ----- -0.479 ----- 0.022 RESID 111 (P): ----- ----- 0.605 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 100 Average Difference: -0.049 +/- 2.145 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 35 Average Difference: -0.117 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 87 Average Difference: -0.298 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 98 Average Difference: 0.298 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 58 Average Difference: 0.131 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 100 Average Difference: 0.083 +/- 0.362 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): C 176.170 176.170 174.983 1.187 RESID 3 (D): N 120.369 120.369 117.025 3.344 RESID 3 (D): HA 4.150 4.150 4.770 -0.620 RESID 3 (D): C 176.980 176.980 174.802 2.178 RESID 3 (D): CA 54.837 54.837 54.057 0.780 RESID 3 (D): CB 40.796 40.796 41.922 -1.126 RESID 3 (D): H 8.275 8.275 7.766 0.509 RESID 4 (T): N 114.220 114.220 113.914 0.306 RESID 4 (T): HA 4.636 4.636 4.049 0.587 RESID 4 (T): C 175.530 175.530 173.851 1.679 RESID 4 (T): CA 62.790 62.790 62.567 0.223 RESID 4 (T): CB 69.134 69.134 69.395 -0.261 RESID 4 (T): H 7.990 7.990 8.074 -0.084 RESID 5 (S): N 117.664 117.664 116.567 1.097 RESID 5 (S): HA 4.296 4.296 4.308 -0.012 RESID 5 (S): C 175.200 175.200 175.314 -0.114 RESID 5 (S): CA 59.443 59.443 59.574 -0.131 RESID 5 (S): CB 63.438 63.438 63.301 0.137 RESID 5 (S): H 8.255 8.255 8.403 -0.148 RESID 6 (S): N 117.093 117.093 124.063 -6.970 RESID 6 (S): HA 4.317 4.317 4.371 -0.054 RESID 6 (S): C 174.770 174.770 174.944 -0.174 RESID 6 (S): CA 58.737 58.737 58.350 0.387 RESID 6 (S): CB 63.656 63.656 62.125 1.531 RESID 6 (S): H 8.050 8.050 8.982 -0.932 RESID 7 (V): N 119.995 119.995 116.868 3.127 RESID 7 (V): C 176.150 176.150 173.562 2.588 RESID 7 (V): CA 62.743 62.743 63.654 -0.911 RESID 7 (V): CB 32.215 32.215 30.383 1.832 RESID 7 (V): H 7.775 7.775 8.954 -1.179 RESID 8 (V): N 121.090 121.090 117.928 3.162 RESID 8 (V): CA 60.910 60.910 60.517 0.393 RESID 8 (V): H 7.730 7.730 7.544 0.186 RESID 9 (P): C 178.410 178.410 177.674 0.736 RESID 9 (P): CA 63.510 63.510 62.334 1.177 RESID 10 (L): N 121.410 121.410 122.565 -1.155 RESID 10 (L): C 178.910 178.910 178.915 -0.005 RESID 10 (L): CA 56.850 56.850 59.687 -2.837 RESID 10 (L): CB 41.445 41.445 42.016 -0.570 RESID 10 (L): H 7.930 7.930 8.714 -0.784 RESID 11 (H): N 116.900 116.900 116.350 0.550 RESID 11 (H): HA 4.631 4.631 4.345 0.286 RESID 11 (H): C 174.990 174.990 177.826 -2.836 RESID 11 (H): CA 57.000 57.000 60.798 -3.798 RESID 11 (H): CB 27.960 27.960 29.153 -1.193 RESID 11 (H): H 8.384 8.384 8.318 0.066 RESID 12 (W): C 177.660 177.660 178.998 -1.338 RESID 13 (F): N 119.238 119.238 118.044 1.194 RESID 13 (F): HA 4.288 4.288 4.109 0.179 RESID 13 (F): C 177.410 177.410 177.898 -0.488 RESID 13 (F): CA 60.698 60.698 62.684 -1.986 RESID 13 (F): CB 38.344 38.344 38.733 -0.389 RESID 13 (F): H 7.883 7.883 9.344 -1.461 RESID 14 (G): N 107.209 107.209 106.733 0.476 RESID 14 (G): C 176.220 176.220 176.300 -0.080 RESID 14 (G): CA 47.080 47.080 47.509 -0.429 RESID 14 (G): H 7.911 7.911 8.321 -0.410 RESID 15 (F): N 121.880 121.880 122.672 -0.792 RESID 15 (F): HA 4.413 4.413 4.429 -0.016 RESID 15 (F): C 177.840 177.840 178.406 -0.566 RESID 15 (F): CA 60.090 60.090 61.322 -1.232 RESID 15 (F): CB 38.849 38.849 39.307 -0.459 RESID 15 (F): H 7.900 7.900 8.551 -0.651 RESID 16 (G): N 107.640 107.640 108.241 -0.601 RESID 16 (G): C 174.910 174.910 175.685 -0.775 RESID 16 (G): CA 47.330 47.330 47.310 0.020 RESID 16 (G): H 8.320 8.320 9.016 -0.696 RESID 17 (Y): N 121.804 121.804 123.696 -1.892 RESID 17 (Y): C 177.120 177.120 177.523 -0.403 RESID 17 (Y): CA 61.670 61.670 62.204 -0.534 RESID 17 (Y): CB 38.401 38.401 38.680 -0.279 RESID 17 (Y): H 8.365 8.365 8.716 -0.351 RESID 18 (A): N 120.785 120.785 120.585 0.200 RESID 18 (A): HA 3.883 3.883 4.027 -0.144 RESID 18 (A): C 178.790 178.790 179.186 -0.396 RESID 18 (A): CA 55.040 55.040 55.075 -0.035 RESID 18 (A): CB 17.721 17.721 17.977 -0.256 RESID 18 (A): H 7.949 7.949 8.360 -0.411 RESID 19 (A): N 120.210 120.210 121.552 -1.342 RESID 19 (A): CA 54.850 54.850 54.831 0.019 RESID 19 (A): CB 17.721 17.721 18.356 -0.635 RESID 19 (A): H 7.870 7.870 8.209 -0.339 RESID 20 (L): N 120.090 120.090 120.208 -0.118 RESID 20 (L): CA 52.000 52.000 58.105 -6.105 RESID 20 (L): H 8.000 8.000 8.100 -0.100 RESID 21 (V): N 118.299 118.299 119.162 -0.863 RESID 21 (V): C 178.920 178.920 178.078 0.842 RESID 21 (V): CA 65.620 65.620 66.755 -1.135 RESID 21 (V): CB 31.277 31.277 31.172 0.105 RESID 21 (V): H 7.947 7.947 7.970 -0.023 RESID 22 (A): N 122.600 122.600 120.041 2.559 RESID 22 (A): HA 4.173 4.173 3.952 0.221 RESID 22 (A): C 179.540 179.540 179.448 0.092 RESID 22 (A): CA 54.208 54.208 55.234 -1.026 RESID 22 (A): CB 18.442 18.442 18.062 0.380 RESID 22 (A): H 7.819 7.819 8.048 -0.229 RESID 23 (S): N 113.502 113.502 115.255 -1.753 RESID 23 (S): HA 4.015 4.015 4.041 -0.026 RESID 23 (S): C 175.890 175.890 176.836 -0.946 RESID 23 (S): CA 60.490 60.490 61.824 -1.334 RESID 23 (S): CB 63.510 63.510 62.766 0.744 RESID 23 (S): H 7.826 7.826 8.394 -0.568 RESID 24 (G): N 109.939 109.939 109.454 0.485 RESID 24 (G): C 176.180 176.180 175.546 0.634 RESID 24 (G): CA 46.650 46.650 46.896 -0.246 RESID 24 (G): H 7.985 7.985 8.267 -0.282 RESID 25 (G): N 109.396 109.396 110.215 -0.819 RESID 25 (G): C 175.330 175.330 176.101 -0.771 RESID 25 (G): CA 46.170 46.170 46.901 -0.732 RESID 25 (G): H 8.235 8.235 7.845 0.390 RESID 26 (I): N 120.211 120.211 123.052 -2.841 RESID 26 (I): C 177.400 177.400 178.471 -1.071 RESID 26 (I): CA 63.830 63.830 63.789 0.041 RESID 26 (I): CB 37.839 37.839 37.466 0.373 RESID 26 (I): H 7.998 7.998 8.024 -0.026 RESID 27 (I): N 120.051 120.051 119.174 0.877 RESID 27 (I): C 177.900 177.900 177.528 0.372 RESID 27 (I): CA 63.850 63.850 64.970 -1.120 RESID 27 (I): CB 36.830 36.830 36.794 0.037 RESID 27 (I): H 7.998 7.998 8.718 -0.720 RESID 28 (G): N 107.531 107.531 107.471 0.060 RESID 28 (G): C 176.120 176.120 176.429 -0.309 RESID 28 (G): CA 46.800 46.800 46.450 0.350 RESID 28 (G): H 7.983 7.983 7.470 0.513 RESID 29 (Y): N 120.900 120.900 121.595 -0.695 RESID 29 (Y): C 176.530 176.530 177.798 -1.268 RESID 29 (Y): CA 60.730 60.730 61.473 -0.743 RESID 29 (Y): CB 38.488 38.488 38.609 -0.121 RESID 29 (Y): H 7.726 7.726 8.100 -0.374 RESID 30 (V): N 117.958 117.958 114.845 3.113 RESID 30 (V): C 177.600 177.600 176.721 0.879 RESID 30 (V): CA 64.375 64.375 64.023 0.352 RESID 30 (V): CB 31.421 31.421 32.544 -1.123 RESID 30 (V): H 7.849 7.849 8.411 -0.562 RESID 31 (K): N 120.116 120.116 117.591 2.525 RESID 31 (K): C 177.090 177.090 174.729 2.361 RESID 31 (K): CA 57.770 57.770 58.155 -0.385 RESID 31 (K): CB 32.215 32.215 31.630 0.585 RESID 31 (K): H 8.072 8.072 7.655 0.417 RESID 32 (A): N 122.082 122.082 120.670 1.412 RESID 32 (A): HA 4.241 4.241 4.390 -0.149 RESID 32 (A): C 178.780 178.780 175.988 2.792 RESID 32 (A): CA 53.260 53.260 52.576 0.684 RESID 32 (A): CB 18.730 18.730 19.154 -0.424 RESID 32 (A): H 7.786 7.786 7.791 -0.005 RESID 33 (G): N 106.746 106.746 108.373 -1.627 RESID 33 (G): C 174.790 174.790 174.306 0.484 RESID 33 (G): CA 45.820 45.820 45.045 0.775 RESID 33 (G): H 7.964 7.964 8.368 -0.404 RESID 34 (S): N 115.541 115.541 114.642 0.899 RESID 34 (S): HA 4.491 4.491 4.968 -0.477 RESID 34 (S): C 174.920 174.920 173.917 1.003 RESID 34 (S): CA 58.730 58.730 57.810 0.920 RESID 34 (S): CB 63.798 63.798 65.918 -2.120 RESID 34 (S): H 8.049 8.049 8.155 -0.106 RESID 35 (V): N 121.887 121.887 118.479 3.408 RESID 35 (V): CA 65.330 65.330 63.753 1.577 RESID 35 (V): CB 29.330 29.330 30.974 -1.644 RESID 35 (V): H 8.332 8.332 8.277 0.055 RESID 37 (S): N 113.762 113.762 113.974 -0.212 RESID 37 (S): CA 61.130 61.130 61.232 -0.102 RESID 37 (S): CB 62.789 62.789 62.980 -0.191 RESID 37 (S): H 7.924 7.924 7.954 -0.030 RESID 38 (L): N 124.450 124.450 121.885 2.565 RESID 38 (L): C 176.440 176.440 178.181 -1.741 RESID 38 (L): CA 57.360 57.360 58.016 -0.655 RESID 38 (L): CB 41.805 41.805 42.062 -0.257 RESID 38 (L): H 8.108 8.108 7.467 0.641 RESID 39 (A): N 121.290 121.290 120.280 1.010 RESID 39 (A): CA 54.610 54.610 54.975 -0.365 RESID 39 (A): H 8.250 8.250 7.819 0.431 RESID 40 (A): N 120.070 120.070 119.606 0.464 RESID 40 (A): C 179.910 179.910 179.708 0.202 RESID 40 (A): CA 55.110 55.110 54.779 0.331 RESID 40 (A): CB 18.081 18.081 18.357 -0.276 RESID 40 (A): H 8.145 8.145 8.123 0.022 RESID 41 (G): N 104.977 104.977 107.616 -2.639 RESID 41 (G): C 174.870 174.870 175.741 -0.871 RESID 41 (G): CA 46.925 46.925 46.651 0.274 RESID 41 (G): H 8.103 8.103 7.920 0.183 RESID 42 (L): N 122.431 122.431 122.249 0.182 RESID 42 (L): CA 57.330 57.330 57.717 -0.387 RESID 42 (L): CB 41.805 41.805 42.197 -0.392 RESID 42 (L): H 7.796 7.796 7.783 0.013 RESID 43 (L): N 119.483 119.483 119.865 -0.382 RESID 43 (L): C 179.910 179.910 179.129 0.781 RESID 43 (L): CA 57.770 57.770 58.343 -0.573 RESID 43 (L): CB 41.372 41.372 41.154 0.218 RESID 43 (L): H 7.862 7.862 7.980 -0.118 RESID 44 (F): N 117.117 117.117 118.232 -1.115 RESID 44 (F): HA 4.371 4.371 4.295 0.076 RESID 44 (F): C 178.530 178.530 177.789 0.741 RESID 44 (F): CA 60.150 60.150 61.102 -0.952 RESID 44 (F): CB 38.128 38.128 38.654 -0.526 RESID 44 (F): H 8.343 8.343 8.405 -0.062 RESID 45 (G): N 107.605 107.605 108.094 -0.489 RESID 45 (G): C 176.400 176.400 175.973 0.427 RESID 45 (G): CA 46.750 46.750 47.343 -0.593 RESID 45 (G): H 8.150 8.150 7.823 0.327 RESID 46 (S): N 117.713 117.713 118.765 -1.052 RESID 46 (S): C 176.130 176.130 176.326 -0.196 RESID 46 (S): CA 61.240 61.240 61.747 -0.507 RESID 46 (S): CB 63.294 63.294 63.239 0.055 RESID 46 (S): H 7.942 7.942 7.850 0.092 RESID 47 (L): N 121.618 121.618 122.116 -0.498 RESID 47 (L): C 178.510 178.510 177.143 1.367 RESID 47 (L): CA 56.760 56.760 57.785 -1.024 RESID 47 (L): CB 41.156 41.156 41.730 -0.574 RESID 47 (L): H 7.910 7.910 7.936 -0.026 RESID 48 (A): N 121.557 121.557 120.633 0.924 RESID 48 (A): C 180.040 180.040 179.463 0.577 RESID 48 (A): CA 54.550 54.550 54.880 -0.330 RESID 48 (A): CB 18.081 18.081 17.957 0.124 RESID 48 (A): H 7.878 7.878 7.856 0.022 RESID 49 (G): N 106.435 106.435 107.650 -1.215 RESID 49 (G): C 175.740 175.740 175.572 0.168 RESID 49 (G): CA 46.280 46.280 46.739 -0.459 RESID 49 (G): H 8.085 8.085 8.017 0.068 RESID 50 (L): N 121.230 121.230 121.861 -0.631 RESID 50 (L): C 178.390 178.390 179.936 -1.546 RESID 50 (L): CA 56.430 56.430 58.091 -1.661 RESID 50 (L): CB 41.661 41.661 41.368 0.293 RESID 50 (L): H 7.770 7.770 8.365 -0.595 RESID 51 (G): N 106.525 106.525 106.197 0.328 RESID 51 (G): C 174.820 174.820 175.713 -0.893 RESID 51 (G): CA 46.290 46.290 46.962 -0.672 RESID 51 (G): H 8.090 8.090 7.489 0.601 RESID 52 (A): N 122.773 122.773 125.133 -2.360 RESID 52 (A): HA 4.102 4.102 4.063 0.039 RESID 52 (A): C 178.320 178.320 177.307 1.013 RESID 52 (A): CA 53.420 53.420 53.896 -0.476 RESID 52 (A): CB 18.442 18.442 19.361 -0.919 RESID 52 (A): H 7.819 7.819 7.846 -0.027 RESID 53 (Y): N 118.481 118.481 111.900 6.581 RESID 53 (Y): C 176.390 176.390 173.599 2.791 RESID 53 (Y): CA 59.000 59.000 56.025 2.975 RESID 53 (Y): CB 38.344 38.344 36.872 1.472 RESID 53 (Y): H 7.794 7.794 7.174 0.620 RESID 54 (Q): N 120.770 120.770 121.675 -0.905 RESID 54 (Q): CA 56.560 56.560 56.826 -0.266 RESID 54 (Q): CB 28.648 28.648 29.945 -1.297 RESID 54 (Q): H 8.033 8.033 8.293 -0.260 RESID 55 (L): N 121.847 121.847 118.752 3.095 RESID 55 (L): HA 4.170 4.170 4.527 -0.357 RESID 55 (L): C 177.790 177.790 175.714 2.076 RESID 55 (L): CA 56.010 56.010 54.587 1.423 RESID 55 (L): CB 41.805 41.805 43.367 -1.562 RESID 55 (L): H 8.018 8.018 7.696 0.322 RESID 56 (S): N 113.937 113.937 113.583 0.354 RESID 56 (S): C 174.710 174.710 173.742 0.968 RESID 56 (S): CA 59.050 59.050 60.242 -1.192 RESID 56 (S): CB 63.554 63.554 63.378 0.176 RESID 56 (S): H 7.892 7.892 7.993 -0.101 RESID 57 (Q): N 120.154 120.154 117.275 2.879 RESID 57 (Q): HA 4.243 4.243 4.002 0.241 RESID 57 (Q): C 175.760 175.760 174.397 1.363 RESID 57 (Q): CA 55.650 55.650 56.452 -0.802 RESID 57 (Q): CB 29.548 29.548 29.029 0.519 RESID 57 (Q): H 7.625 7.625 8.300 -0.675 RESID 58 (D): N 120.090 120.090 120.544 -0.454 RESID 58 (D): CA 52.000 52.000 54.559 -2.559 RESID 58 (D): H 8.000 8.000 8.397 -0.397 RESID 59 (P): C 177.890 177.890 178.897 -1.007 RESID 60 (R): N 117.806 117.806 119.497 -1.691 RESID 60 (R): C 178.330 178.330 178.658 -0.328 RESID 60 (R): CA 58.895 58.895 60.663 -1.768 RESID 60 (R): CB 29.202 29.202 29.699 -0.497 RESID 60 (R): H 8.402 8.402 8.784 -0.382 RESID 61 (N): N 116.920 116.920 116.697 0.223 RESID 61 (N): CA 55.300 55.300 56.406 -1.106 RESID 61 (N): CB 38.067 38.067 38.109 -0.042 RESID 61 (N): H 7.930 7.930 8.377 -0.447 RESID 62 (V): N 120.795 120.795 121.122 -0.327 RESID 62 (V): CA 65.927 65.927 66.703 -0.776 RESID 62 (V): CB 30.994 30.994 31.674 -0.680 RESID 62 (V): H 7.783 7.783 7.705 0.078 RESID 63 (W): N 120.550 120.550 120.107 0.443 RESID 63 (W): HA 4.417 4.417 4.346 0.071 RESID 63 (W): C 177.850 177.850 178.910 -1.060 RESID 63 (W): CA 60.130 60.130 61.117 -0.987 RESID 63 (W): CB 29.313 29.313 29.006 0.307 RESID 63 (W): H 7.760 7.760 8.330 -0.570 RESID 64 (V): N 117.896 117.896 116.918 0.978 RESID 64 (V): C 179.270 179.270 178.515 0.755 RESID 64 (V): CA 66.530 66.530 66.381 0.149 RESID 64 (V): CB 31.308 31.308 30.611 0.697 RESID 64 (V): H 7.905 7.905 8.294 -0.389 RESID 65 (F): N 122.086 122.086 119.035 3.051 RESID 65 (F): HA 4.225 4.225 4.413 -0.188 RESID 65 (F): C 177.760 177.760 177.871 -0.111 RESID 65 (F): CA 61.290 61.290 61.610 -0.320 RESID 65 (F): CB 38.560 38.560 38.722 -0.162 RESID 65 (F): H 7.857 7.857 7.553 0.304 RESID 66 (L): N 121.304 121.304 122.691 -1.387 RESID 66 (L): C 179.060 179.060 177.640 1.420 RESID 66 (L): CA 57.800 57.800 58.008 -0.208 RESID 66 (L): CB 41.300 41.300 41.883 -0.583 RESID 66 (L): H 8.326 8.326 8.435 -0.110 RESID 67 (A): N 120.420 120.420 119.338 1.082 RESID 67 (A): HA 4.396 4.396 4.074 0.322 RESID 67 (A): C 180.180 180.180 179.586 0.594 RESID 67 (A): CA 54.590 54.590 55.231 -0.641 RESID 67 (A): H 8.283 8.283 8.394 -0.111 RESID 68 (T): N 111.152 111.152 115.766 -4.614 RESID 68 (T): C 175.830 175.830 176.795 -0.965 RESID 68 (T): CA 64.159 64.159 67.330 -3.171 RESID 68 (T): CB 69.711 69.711 68.562 1.149 RESID 68 (T): H 7.951 7.951 8.064 -0.113 RESID 69 (S): N 117.883 117.883 115.820 2.063 RESID 69 (S): C 176.000 176.000 177.344 -1.344 RESID 69 (S): CA 60.730 60.730 61.017 -0.287 RESID 69 (S): H 7.839 7.839 8.184 -0.345 RESID 70 (G): N 111.078 111.078 110.553 0.525 RESID 70 (G): C 175.830 175.830 176.021 -0.191 RESID 70 (G): CA 46.710 46.710 47.716 -1.006 RESID 70 (G): H 8.269 8.269 8.168 0.101 RESID 71 (T): N 117.727 117.727 118.184 -0.457 RESID 71 (T): C 176.110 176.110 176.554 -0.444 RESID 71 (T): CA 66.178 66.178 66.028 0.150 RESID 71 (T): CB 68.630 68.630 68.750 -0.120 RESID 71 (T): H 7.823 7.823 7.937 -0.114 RESID 72 (L): N 121.422 121.422 122.160 -0.738 RESID 72 (L): C 178.620 178.620 178.252 0.368 RESID 72 (L): CA 57.690 57.690 58.395 -0.706 RESID 72 (L): H 7.846 7.846 8.308 -0.462 RESID 73 (A): N 121.160 121.160 119.044 2.116 RESID 73 (A): C 180.440 180.440 179.576 0.864 RESID 73 (A): CA 55.180 55.180 54.379 0.801 RESID 73 (A): CB 17.865 17.865 18.468 -0.603 RESID 73 (A): H 8.050 8.050 8.487 -0.437 RESID 74 (G): N 106.017 106.017 109.127 -3.110 RESID 74 (G): CA 47.010 47.010 47.136 -0.126 RESID 74 (G): H 8.132 8.132 7.848 0.284 RESID 75 (I): N 122.030 122.030 120.388 1.642 RESID 75 (I): C 178.530 178.530 177.296 1.234 RESID 75 (I): CA 64.730 64.730 63.977 0.753 RESID 75 (I): CB 37.767 37.767 38.319 -0.552 RESID 75 (I): H 7.930 7.930 8.040 -0.110 RESID 76 (M): N 117.920 117.920 116.479 1.441 RESID 76 (M): CA 57.810 57.810 56.853 0.957 RESID 76 (M): H 8.140 8.140 7.665 0.475 RESID 77 (G): N 109.118 109.118 105.372 3.746 RESID 77 (G): CA 45.771 45.771 44.394 1.377 RESID 77 (G): H 7.920 7.920 8.099 -0.179 RESID 78 (M): N 119.220 119.220 121.166 -1.946 RESID 78 (M): CA 55.810 55.810 55.694 0.117 RESID 78 (M): H 7.950 7.950 8.306 -0.356 RESID 79 (R): N 120.090 120.090 121.269 -1.179 RESID 79 (R): CA 52.000 52.000 56.486 -4.486 RESID 79 (R): H 8.000 8.000 8.449 -0.449 RESID 81 (Y): C 176.310 176.310 176.312 -0.002 RESID 82 (H): N 118.270 118.270 122.912 -4.642 RESID 82 (H): C 174.940 174.940 173.533 1.407 RESID 82 (H): CA 55.850 55.850 58.234 -2.384 RESID 82 (H): H 8.130 8.130 8.668 -0.538 RESID 83 (S): N 115.818 115.818 118.975 -3.157 RESID 83 (S): C 175.470 175.470 172.763 2.707 RESID 83 (S): CA 59.430 59.430 57.857 1.573 RESID 83 (S): CB 63.870 63.870 64.618 -0.748 RESID 83 (S): H 8.007 8.007 8.182 -0.175 RESID 84 (G): N 110.518 110.518 109.709 0.809 RESID 84 (G): C 174.740 174.740 174.162 0.578 RESID 84 (G): CA 45.930 45.930 45.666 0.264 RESID 84 (G): H 8.099 8.099 8.140 -0.041 RESID 85 (K): N 120.088 120.088 120.503 -0.415 RESID 85 (K): CA 56.443 56.443 56.002 0.441 RESID 85 (K): CB 32.359 32.359 32.693 -0.334 RESID 85 (K): H 7.810 7.810 8.196 -0.386 RESID 86 (F): N 118.766 118.766 116.347 2.419 RESID 86 (F): CA 57.810 57.810 56.817 0.993 RESID 86 (F): CB 39.281 39.281 40.604 -1.323 RESID 86 (F): H 7.911 7.911 7.703 0.208 RESID 87 (M): N 120.600 120.600 118.008 2.592 RESID 87 (M): CA 53.150 53.150 54.471 -1.321 RESID 87 (M): H 7.670 7.670 8.171 -0.501 RESID 88 (P): C 176.820 176.820 175.719 1.101 RESID 89 (A): N 124.300 124.300 123.635 0.665 RESID 89 (A): C 179.480 179.480 176.091 3.389 RESID 89 (A): CA 53.390 53.390 52.231 1.159 RESID 89 (A): CB 18.802 18.802 19.304 -0.502 RESID 89 (A): H 8.302 8.302 8.142 0.160 RESID 90 (G): N 107.011 107.011 107.824 -0.813 RESID 90 (G): C 174.920 174.920 173.485 1.435 RESID 90 (G): CA 45.880 45.880 44.956 0.923 RESID 90 (G): H 8.341 8.341 7.885 0.456 RESID 91 (L): N 120.873 120.873 123.903 -3.030 RESID 91 (L): C 177.250 177.250 178.011 -0.761 RESID 91 (L): CA 56.100 56.100 57.033 -0.933 RESID 91 (L): CB 42.094 42.094 42.298 -0.204 RESID 91 (L): H 7.732 7.732 8.078 -0.346 RESID 92 (I): N 118.245 118.245 118.982 -0.737 RESID 92 (I): C 177.130 177.130 176.743 0.387 RESID 92 (I): CA 60.914 60.914 64.712 -3.798 RESID 92 (I): CB 38.128 38.128 37.837 0.290 RESID 92 (I): H 7.668 7.668 8.139 -0.471 RESID 93 (A): N 127.523 127.523 120.908 6.615 RESID 93 (A): C 179.370 179.370 179.654 -0.284 RESID 93 (A): CA 52.838 52.838 55.403 -2.565 RESID 93 (A): CB 19.019 19.019 17.805 1.214 RESID 93 (A): H 8.110 8.110 8.423 -0.313 RESID 94 (G): N 109.013 109.013 107.348 1.665 RESID 94 (G): C 175.290 175.290 175.892 -0.602 RESID 94 (G): CA 45.420 45.420 46.981 -1.561 RESID 94 (G): H 8.180 8.180 7.864 0.316 RESID 95 (A): N 123.130 123.130 124.251 -1.121 RESID 95 (A): C 180.040 180.040 179.688 0.352 RESID 95 (A): H 8.230 8.230 8.267 -0.037 RESID 96 (S): N 114.606 114.606 114.649 -0.043 RESID 96 (S): C 176.140 176.140 176.692 -0.552 RESID 96 (S): H 7.915 7.915 7.899 0.016 RESID 97 (L): N 122.651 122.651 122.614 0.037 RESID 97 (L): C 179.140 179.140 178.377 0.763 RESID 97 (L): H 8.066 8.066 7.996 0.070 RESID 99 (M): N 118.381 118.381 119.520 -1.139 RESID 99 (M): C 178.830 178.830 178.506 0.324 RESID 99 (M): CA 58.730 58.730 59.751 -1.021 RESID 99 (M): H 7.682 7.682 8.404 -0.722 RESID 100 (V): N 118.713 118.713 119.389 -0.676 RESID 100 (V): C 177.930 177.930 177.253 0.677 RESID 100 (V): CA 66.230 66.230 64.433 1.797 RESID 100 (V): H 7.821 7.821 8.060 -0.239 RESID 101 (A): N 122.160 122.160 122.831 -0.671 RESID 101 (A): C 180.470 180.470 179.521 0.949 RESID 101 (A): CA 55.340 55.340 55.388 -0.048 RESID 101 (A): H 8.110 8.110 8.129 -0.019 RESID 102 (K): N 120.260 120.260 118.866 1.394 RESID 102 (K): C 177.490 177.490 178.428 -0.938 RESID 102 (K): CA 57.490 57.490 59.076 -1.586 RESID 102 (K): H 7.870 7.870 7.930 -0.060 RESID 103 (V): N 120.410 120.410 118.552 1.858 RESID 103 (V): C 176.240 176.240 178.589 -2.349 RESID 103 (V): CA 65.720 65.720 65.764 -0.044 RESID 103 (V): H 7.990 7.990 7.993 -0.003 RESID 104 (G): N 108.926 108.926 106.332 2.594 RESID 104 (G): C 175.150 175.150 175.957 -0.807 RESID 104 (G): CA 47.650 47.650 46.537 1.113 RESID 104 (G): H 8.477 8.477 7.999 0.478 RESID 105 (V): N 119.350 119.350 121.485 -2.135 RESID 105 (V): C 178.390 178.390 175.200 3.190 RESID 105 (V): CA 66.140 66.140 61.527 4.613 RESID 105 (V): H 8.310 8.310 7.980 0.330 RESID 106 (S): N 115.964 115.964 115.084 0.880 RESID 106 (S): C 177.250 177.250 174.394 2.856 RESID 106 (S): CA 61.130 61.130 60.935 0.195 RESID 106 (S): H 7.815 7.815 7.525 0.290 RESID 107 (M): N 120.190 120.190 119.352 0.838 RESID 107 (M): C 177.190 177.190 174.893 2.297 RESID 107 (M): CA 57.450 57.450 55.580 1.870 RESID 107 (M): H 7.820 7.820 7.808 0.012 RESID 108 (F): N 117.325 117.325 121.367 -4.042 RESID 108 (F): C 175.740 175.740 176.648 -0.908 RESID 108 (F): CA 58.870 58.870 57.890 0.980 RESID 108 (F): H 7.735 7.735 8.225 -0.490 RESID 109 (N): N 118.878 118.878 123.872 -4.994 RESID 109 (N): C 174.830 174.830 175.255 -0.425 RESID 109 (N): CA 53.060 53.060 53.759 -0.699 RESID 109 (N): CB 39.065 39.065 38.896 0.169 RESID 109 (N): H 7.907 7.907 8.846 -0.939 RESID 110 (R): N 122.870 122.870 119.030 3.840 RESID 110 (R): CA 54.150 54.150 56.328 -2.178 RESID 110 (R): H 7.894 7.894 8.489 -0.595 RESID 111 (P): C 176.590 176.590 176.406 0.184 N HA C CA CB H RESID 3 (D): 3.344 -0.620 2.178 0.780 -1.126 0.509 RESID 4 (T): 0.306 0.587 1.679 0.223 -0.261 -0.084 RESID 5 (S): 1.097 -0.012 -0.114 -0.131 0.137 -0.148 RESID 6 (S): -6.970 -0.054 -0.174 0.387 1.531 -0.932 RESID 7 (V): 3.127 ----- 2.588 -0.911 1.832 -1.179 RESID 8 (V): 3.162 ----- ----- 0.393 ----- 0.186 RESID 9 (P): ----- ----- 0.736 1.177 ----- ----- RESID 10 (L): -1.155 ----- -0.005 -2.837 -0.570 -0.784 RESID 11 (H): 0.550 0.286 -2.836 -3.798 -1.193 0.066 RESID 12 (W): ----- ----- -1.338 ----- ----- ----- RESID 13 (F): 1.194 0.179 -0.488 -1.986 -0.389 -1.461 RESID 14 (G): 0.476 ----- -0.080 -0.429 ----- -0.410 RESID 15 (F): -0.792 -0.016 -0.566 -1.232 -0.459 -0.651 RESID 16 (G): -0.601 ----- -0.775 0.020 ----- -0.696 RESID 17 (Y): -1.892 ----- -0.403 -0.534 -0.279 -0.351 RESID 18 (A): 0.200 -0.144 -0.396 -0.035 -0.256 -0.411 RESID 19 (A): -1.342 ----- ----- 0.019 -0.635 -0.339 RESID 20 (L): -0.118 ----- ----- -6.105 ----- -0.100 RESID 21 (V): -0.863 ----- 0.842 -1.135 0.105 -0.023 RESID 22 (A): 2.559 0.221 0.092 -1.026 0.380 -0.229 RESID 23 (S): -1.753 -0.026 -0.946 -1.334 0.744 -0.568 RESID 24 (G): 0.485 ----- 0.634 -0.246 ----- -0.282 RESID 25 (G): -0.819 ----- -0.771 -0.732 ----- 0.390 RESID 26 (I): -2.841 ----- -1.071 0.041 0.373 -0.026 RESID 27 (I): 0.877 ----- 0.372 -1.120 0.037 -0.720 RESID 28 (G): 0.060 ----- -0.309 0.350 ----- 0.513 RESID 29 (Y): -0.695 ----- -1.268 -0.743 -0.121 -0.374 RESID 30 (V): 3.113 ----- 0.879 0.352 -1.123 -0.562 RESID 31 (K): 2.525 ----- 2.361 -0.385 0.585 0.417 RESID 32 (A): 1.412 -0.149 2.792 0.684 -0.424 -0.005 RESID 33 (G): -1.627 ----- 0.484 0.775 ----- -0.404 RESID 34 (S): 0.899 -0.477 1.003 0.920 -2.120 -0.106 RESID 35 (V): 3.408 ----- ----- 1.577 -1.644 0.055 RESID 37 (S): -0.212 ----- ----- -0.102 -0.191 -0.030 RESID 38 (L): 2.565 ----- -1.741 -0.655 -0.257 0.641 RESID 39 (A): 1.010 ----- ----- -0.365 ----- 0.431 RESID 40 (A): 0.464 ----- 0.202 0.331 -0.276 0.022 RESID 41 (G): -2.639 ----- -0.871 0.274 ----- 0.183 RESID 42 (L): 0.182 ----- ----- -0.387 -0.392 0.013 RESID 43 (L): -0.382 ----- 0.781 -0.573 0.218 -0.118 RESID 44 (F): -1.115 0.076 0.741 -0.952 -0.526 -0.062 RESID 45 (G): -0.489 ----- 0.427 -0.593 ----- 0.327 RESID 46 (S): -1.052 ----- -0.196 -0.507 0.055 0.092 RESID 47 (L): -0.498 ----- 1.367 -1.024 -0.574 -0.026 RESID 48 (A): 0.924 ----- 0.577 -0.330 0.124 0.022 RESID 49 (G): -1.215 ----- 0.168 -0.459 ----- 0.068 RESID 50 (L): -0.631 ----- -1.546 -1.661 0.293 -0.595 RESID 51 (G): 0.328 ----- -0.893 -0.672 ----- 0.601 RESID 52 (A): -2.360 0.039 1.013 -0.476 -0.919 -0.027 RESID 53 (Y): 6.581 ----- 2.791 2.975 1.472 0.620 RESID 54 (Q): -0.905 ----- ----- -0.266 -1.297 -0.260 RESID 55 (L): 3.095 -0.357 2.076 1.423 -1.562 0.322 RESID 56 (S): 0.354 ----- 0.968 -1.192 0.176 -0.101 RESID 57 (Q): 2.879 0.241 1.363 -0.802 0.519 -0.675 RESID 58 (D): -0.454 ----- ----- -2.559 ----- -0.397 RESID 59 (P): ----- ----- -1.007 ----- ----- ----- RESID 60 (R): -1.691 ----- -0.328 -1.768 -0.497 -0.382 RESID 61 (N): 0.223 ----- ----- -1.106 -0.042 -0.447 RESID 62 (V): -0.327 ----- ----- -0.776 -0.680 0.078 RESID 63 (W): 0.443 0.071 -1.060 -0.987 0.307 -0.570 RESID 64 (V): 0.978 ----- 0.755 0.149 0.697 -0.389 RESID 65 (F): 3.051 -0.188 -0.111 -0.320 -0.162 0.304 RESID 66 (L): -1.387 ----- 1.420 -0.208 -0.583 -0.110 RESID 67 (A): 1.082 0.322 0.594 -0.641 ----- -0.111 RESID 68 (T): -4.614 ----- -0.965 -3.171 1.149 -0.113 RESID 69 (S): 2.063 ----- -1.344 -0.287 ----- -0.345 RESID 70 (G): 0.525 ----- -0.191 -1.006 ----- 0.101 RESID 71 (T): -0.457 ----- -0.444 0.150 -0.120 -0.114 RESID 72 (L): -0.738 ----- 0.368 -0.706 ----- -0.462 RESID 73 (A): 2.116 ----- 0.864 0.801 -0.603 -0.437 RESID 74 (G): -3.110 ----- ----- -0.126 ----- 0.284 RESID 75 (I): 1.642 ----- 1.234 0.753 -0.552 -0.110 RESID 76 (M): 1.441 ----- ----- 0.957 ----- 0.475 RESID 77 (G): 3.746 ----- ----- 1.377 ----- -0.179 RESID 78 (M): -1.946 ----- ----- 0.117 ----- -0.356 RESID 79 (R): -1.179 ----- ----- -4.486 ----- -0.449 RESID 81 (Y): ----- ----- -0.002 ----- ----- ----- RESID 82 (H): -4.642 ----- 1.407 -2.384 ----- -0.538 RESID 83 (S): -3.157 ----- 2.707 1.573 -0.748 -0.175 RESID 84 (G): 0.809 ----- 0.578 0.264 ----- -0.041 RESID 85 (K): -0.415 ----- ----- 0.441 -0.334 -0.386 RESID 86 (F): 2.419 ----- ----- 0.993 -1.323 0.208 RESID 87 (M): 2.592 ----- ----- -1.321 ----- -0.501 RESID 88 (P): ----- ----- 1.101 ----- ----- ----- RESID 89 (A): 0.665 ----- 3.389 1.159 -0.502 0.160 RESID 90 (G): -0.813 ----- 1.435 0.923 ----- 0.456 RESID 91 (L): -3.030 ----- -0.761 -0.933 -0.204 -0.346 RESID 92 (I): -0.737 ----- 0.387 -3.798 0.290 -0.471 RESID 93 (A): 6.615 ----- -0.284 -2.565 1.214 -0.313 RESID 94 (G): 1.665 ----- -0.602 -1.561 ----- 0.316 RESID 95 (A): -1.121 ----- 0.352 ----- ----- -0.037 RESID 96 (S): -0.043 ----- -0.552 ----- ----- 0.016 RESID 97 (L): 0.037 ----- 0.763 ----- ----- 0.070 RESID 99 (M): -1.139 ----- 0.324 -1.021 ----- -0.722 RESID 100 (V): -0.676 ----- 0.677 1.797 ----- -0.239 RESID 101 (A): -0.671 ----- 0.949 -0.048 ----- -0.019 RESID 102 (K): 1.394 ----- -0.938 -1.586 ----- -0.060 RESID 103 (V): 1.858 ----- -2.349 -0.044 ----- -0.003 RESID 104 (G): 2.594 ----- -0.807 1.113 ----- 0.478 RESID 105 (V): -2.135 ----- 3.190 4.613 ----- 0.330 RESID 106 (S): 0.880 ----- 2.856 0.195 ----- 0.290 RESID 107 (M): 0.838 ----- 2.297 1.870 ----- 0.012 RESID 108 (F): -4.042 ----- -0.908 0.980 ----- -0.490 RESID 109 (N): -4.994 ----- -0.425 -0.699 0.169 -0.939 RESID 110 (R): 3.840 ----- ----- -2.178 ----- -0.595 RESID 111 (P): ----- ----- 0.184 ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 100 Average Difference: -0.142 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 35 Average Difference: -0.068 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 87 Average Difference: -0.325 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 98 Average Difference: 0.399 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 58 Average Difference: 0.182 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 100 Average Difference: 0.145 +/- 0.399 ppm