For BMRB entry 18797: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 111.903 2.377 RESID 2 (T): C 173.570 173.570 173.498 0.072 RESID 2 (T): CA 61.040 61.040 62.713 -1.673 RESID 2 (T): CB 71.930 71.930 67.308 4.622 RESID 2 (T): H 8.490 8.490 8.997 -0.507 RESID 3 (S): N 122.430 122.430 114.440 7.990 RESID 3 (S): C 172.590 172.590 172.944 -0.354 RESID 3 (S): CA 56.760 56.760 56.114 0.646 RESID 3 (S): CB 65.480 65.480 67.451 -1.972 RESID 3 (S): H 9.000 9.000 7.783 1.217 RESID 4 (T): N 117.240 117.240 118.238 -0.998 RESID 4 (T): C 174.640 174.640 173.195 1.445 RESID 4 (T): CA 61.390 61.390 61.542 -0.152 RESID 4 (T): CB 70.680 70.680 72.079 -1.399 RESID 4 (T): H 8.610 8.610 8.016 0.594 RESID 5 (V): N 129.440 129.440 126.421 3.019 RESID 5 (V): C 174.770 174.770 174.598 0.172 RESID 5 (V): CA 59.760 59.760 60.673 -0.913 RESID 5 (V): CB 33.490 33.490 32.992 0.498 RESID 5 (V): H 8.750 8.750 7.885 0.865 RESID 6 (T): N 116.430 116.430 122.892 -6.462 RESID 6 (T): C 172.930 172.930 173.151 -0.221 RESID 6 (T): CA 58.590 58.590 60.601 -2.011 RESID 6 (T): CB 70.930 70.930 71.650 -0.720 RESID 6 (T): H 8.890 8.890 7.888 1.002 RESID 7 (G): N 105.590 105.590 110.797 -5.207 RESID 7 (G): C 172.430 172.430 171.812 0.618 RESID 7 (G): CA 44.320 44.320 43.410 0.910 RESID 7 (G): H 8.760 8.760 8.254 0.506 RESID 8 (G): N 106.530 106.530 109.058 -2.528 RESID 8 (G): C 173.030 173.030 171.680 1.350 RESID 8 (G): CA 45.930 45.930 44.136 1.794 RESID 8 (G): H 9.100 9.100 7.543 1.557 RESID 9 (Y): N 121.730 121.730 118.771 2.959 RESID 9 (Y): C 172.390 172.390 174.385 -1.995 RESID 9 (Y): CA 56.840 56.840 56.399 0.441 RESID 9 (Y): CB 41.080 41.080 42.098 -1.018 RESID 9 (Y): H 8.410 8.410 8.120 0.290 RESID 10 (A): N 128.460 128.460 123.760 4.700 RESID 10 (A): C 174.020 174.020 175.693 -1.673 RESID 10 (A): CA 48.210 48.210 49.647 -1.437 RESID 10 (A): CB 22.220 22.220 22.320 -0.100 RESID 10 (A): H 6.910 6.910 9.086 -2.176 RESID 11 (Q): N 118.830 118.830 123.591 -4.761 RESID 11 (Q): C 175.650 175.650 174.897 0.753 RESID 11 (Q): CA 53.830 53.830 54.082 -0.252 RESID 11 (Q): CB 32.060 32.060 32.681 -0.621 RESID 11 (Q): H 8.100 8.100 8.451 -0.351 RESID 12 (S): N 124.200 124.200 121.601 2.599 RESID 12 (S): C 172.710 172.710 173.702 -0.992 RESID 12 (S): CA 57.190 57.190 56.055 1.135 RESID 12 (S): CB 64.180 64.180 64.789 -0.609 RESID 12 (S): H 9.160 9.160 8.606 0.554 RESID 13 (D): N 124.950 124.950 128.540 -3.590 RESID 13 (D): C 174.860 174.860 175.009 -0.149 RESID 13 (D): CA 52.960 52.960 54.473 -1.513 RESID 13 (D): CB 42.920 42.920 42.257 0.663 RESID 13 (D): H 9.070 9.070 8.303 0.767 RESID 14 (A): N 128.730 128.730 125.812 2.918 RESID 14 (A): C 176.230 176.230 176.897 -0.667 RESID 14 (A): CA 49.810 49.810 51.413 -1.603 RESID 14 (A): CB 19.500 19.500 20.552 -1.052 RESID 14 (A): H 8.560 8.560 8.091 0.469 RESID 15 (Q): N 122.750 122.750 122.796 -0.046 RESID 15 (Q): C 176.660 176.660 176.286 0.374 RESID 15 (Q): CA 57.120 57.120 54.170 2.950 RESID 15 (Q): CB 28.160 28.160 30.488 -2.328 RESID 15 (Q): H 8.340 8.340 8.754 -0.414 RESID 16 (G): N 112.800 112.800 109.294 3.506 RESID 16 (G): C 174.400 174.400 173.786 0.614 RESID 16 (G): CA 45.180 45.180 45.575 -0.395 RESID 16 (G): H 8.650 8.650 8.541 0.109 RESID 17 (Q): N 119.300 119.300 118.731 0.569 RESID 17 (Q): C 175.720 175.720 174.966 0.754 RESID 17 (Q): CA 54.600 54.600 56.746 -2.146 RESID 17 (Q): CB 32.800 32.800 27.533 5.267 RESID 17 (Q): H 8.080 8.080 8.840 -0.760 RESID 18 (M): N 120.170 120.170 116.026 4.144 RESID 18 (M): C 175.400 175.400 174.225 1.175 RESID 18 (M): CA 55.980 55.980 54.147 1.833 RESID 18 (M): CB 35.590 35.590 36.162 -0.572 RESID 18 (M): H 8.370 8.370 7.752 0.618 RESID 19 (N): N 117.900 117.900 117.683 0.217 RESID 19 (N): C 174.400 174.400 174.097 0.303 RESID 19 (N): CA 52.300 52.300 52.057 0.243 RESID 19 (N): CB 39.400 39.400 39.489 -0.088 RESID 19 (N): H 7.990 7.990 8.431 -0.441 RESID 20 (K): N 120.800 120.800 119.147 1.653 RESID 20 (K): C 176.410 176.410 176.322 0.088 RESID 20 (K): CA 55.700 55.700 55.795 -0.095 RESID 20 (K): CB 31.900 31.900 33.435 -1.535 RESID 20 (K): H 8.340 8.340 8.295 0.045 RESID 21 (M): N 120.500 120.500 117.905 2.595 RESID 21 (M): C 175.270 175.270 174.953 0.317 RESID 21 (M): CA 54.800 54.800 54.663 0.137 RESID 21 (M): CB 34.730 34.730 37.737 -3.007 RESID 21 (M): H 8.580 8.580 7.863 0.717 RESID 22 (G): N 111.280 111.280 107.568 3.712 RESID 22 (G): C 174.030 174.030 172.383 1.647 RESID 22 (G): CA 43.810 43.810 43.843 -0.032 RESID 22 (G): H 8.430 8.430 8.342 0.088 RESID 23 (G): N 120.170 120.170 108.923 11.247 RESID 23 (G): C 171.850 171.850 171.811 0.039 RESID 23 (G): CA 46.150 46.150 44.023 2.127 RESID 23 (G): H 8.180 8.180 8.322 -0.142 RESID 24 (F): N 121.370 121.370 123.167 -1.797 RESID 24 (F): C 171.570 171.570 173.554 -1.984 RESID 24 (F): CA 54.730 54.730 55.735 -1.005 RESID 24 (F): CB 43.510 43.510 43.279 0.231 RESID 24 (F): H 9.230 9.230 8.569 0.661 RESID 25 (N): N 118.950 118.950 124.218 -5.268 RESID 25 (N): C 172.080 172.080 172.967 -0.887 RESID 25 (N): CA 50.870 50.870 51.433 -0.563 RESID 25 (N): CB 46.450 46.450 41.364 5.086 RESID 25 (N): H 8.520 8.520 7.841 0.679 RESID 26 (L): N 126.150 126.150 123.155 2.995 RESID 26 (L): C 175.620 175.620 175.022 0.598 RESID 26 (L): CA 53.490 53.490 53.568 -0.078 RESID 26 (L): CB 46.630 46.630 46.131 0.499 RESID 26 (L): H 9.340 9.340 8.227 1.113 RESID 27 (K): N 117.980 117.980 123.741 -5.761 RESID 27 (K): C 175.120 175.120 175.144 -0.024 RESID 27 (K): CA 55.190 55.190 54.121 1.069 RESID 27 (K): CB 36.570 36.570 36.248 0.322 RESID 27 (K): H 8.850 8.850 8.062 0.788 RESID 28 (Y): N 120.820 120.820 120.462 0.358 RESID 28 (Y): C 172.480 172.480 174.900 -2.420 RESID 28 (Y): CA 56.280 56.280 56.024 0.256 RESID 28 (Y): CB 41.900 41.900 42.242 -0.342 RESID 28 (Y): H 8.430 8.430 8.421 0.010 RESID 29 (R): N 129.660 129.660 121.617 8.043 RESID 29 (R): C 172.780 172.780 174.157 -1.377 RESID 29 (R): CA 53.000 53.000 53.858 -0.858 RESID 29 (R): CB 34.010 34.010 34.831 -0.822 RESID 29 (R): H 8.670 8.670 8.207 0.463 RESID 30 (Y): N 127.210 127.210 122.395 4.815 RESID 30 (Y): C 175.000 175.000 175.848 -0.848 RESID 30 (Y): CA 56.830 56.830 56.321 0.509 RESID 30 (Y): CB 42.140 42.140 40.672 1.468 RESID 30 (Y): H 8.930 8.930 8.177 0.753 RESID 31 (E): N 128.090 128.090 123.780 4.310 RESID 31 (E): C 174.250 174.250 175.782 -1.532 RESID 31 (E): CA 54.630 54.630 56.076 -1.446 RESID 31 (E): CB 32.490 32.490 30.507 1.983 RESID 31 (E): H 8.170 8.170 8.609 -0.439 RESID 32 (E): N 122.610 122.610 125.374 -2.764 RESID 32 (E): C 176.920 176.920 176.261 0.659 RESID 32 (E): CA 54.570 54.570 54.857 -0.287 RESID 32 (E): CB 30.770 30.770 32.772 -2.002 RESID 32 (E): H 9.120 9.120 8.624 0.496 RESID 33 (D): N 121.920 121.920 120.821 1.099 RESID 33 (D): C 176.990 176.990 175.758 1.232 RESID 33 (D): CA 55.870 55.870 53.609 2.261 RESID 33 (D): CB 40.270 40.270 41.607 -1.337 RESID 33 (D): H 8.600 8.600 8.405 0.195 RESID 34 (N): N 115.300 115.300 116.908 -1.608 RESID 34 (N): C 174.280 174.280 176.637 -2.357 RESID 34 (N): CA 53.360 53.360 55.233 -1.873 RESID 34 (N): CB 37.950 37.950 38.648 -0.698 RESID 34 (N): H 8.420 8.420 8.575 -0.155 RESID 35 (S): N 112.970 112.970 113.750 -0.780 RESID 35 (S): CA 54.260 54.260 58.898 -4.638 RESID 35 (S): CB 64.920 64.920 63.226 1.694 RESID 35 (S): H 7.270 7.270 8.436 -1.166 RESID 36 (P): CA 63.360 63.360 62.279 1.081 RESID 36 (P): CB 31.470 31.470 32.731 -1.261 RESID 37 (L): N 123.000 123.000 121.346 1.654 RESID 37 (L): C 176.300 176.300 177.360 -1.060 RESID 37 (L): CA 53.840 53.840 54.268 -0.428 RESID 37 (L): CB 43.690 43.690 42.663 1.027 RESID 37 (L): H 7.910 7.910 8.260 -0.350 RESID 38 (G): N 117.320 117.320 107.838 9.482 RESID 38 (G): C 172.340 172.340 173.039 -0.699 RESID 38 (G): CA 44.430 44.430 44.130 0.299 RESID 38 (G): H 9.110 9.110 7.994 1.116 RESID 39 (V): N 116.550 116.550 125.298 -8.748 RESID 39 (V): C 171.720 171.720 175.402 -3.682 RESID 39 (V): CA 59.000 59.000 62.230 -3.230 RESID 39 (V): CB 35.610 35.610 32.921 2.689 RESID 39 (V): H 7.980 7.980 8.259 -0.279 RESID 40 (I): N 125.640 125.640 127.350 -1.710 RESID 40 (I): C 171.600 171.600 175.058 -3.458 RESID 40 (I): CA 58.540 58.540 59.520 -0.980 RESID 40 (I): CB 44.130 44.130 41.379 2.752 RESID 40 (I): H 9.160 9.160 8.552 0.608 RESID 41 (G): N 111.830 111.830 113.069 -1.239 RESID 41 (G): C 172.000 172.000 172.231 -0.231 RESID 41 (G): CA 43.150 43.150 44.093 -0.943 RESID 41 (G): H 8.930 8.930 8.570 0.360 RESID 42 (S): N 116.940 116.940 118.652 -1.712 RESID 42 (S): C 172.100 172.100 172.683 -0.583 RESID 42 (S): CA 56.220 56.220 56.338 -0.118 RESID 42 (S): CB 62.920 62.920 66.099 -3.179 RESID 42 (S): H 9.190 9.190 8.577 0.613 RESID 43 (F): N 129.230 129.230 128.241 0.989 RESID 43 (F): C 172.920 172.920 174.117 -1.197 RESID 43 (F): CA 55.960 55.960 56.206 -0.246 RESID 43 (F): CB 42.430 42.430 43.060 -0.630 RESID 43 (F): H 9.300 9.300 8.749 0.551 RESID 44 (T): N 126.530 126.530 124.841 1.689 RESID 44 (T): C 171.340 171.340 172.446 -1.106 RESID 44 (T): CA 60.410 60.410 60.858 -0.448 RESID 44 (T): CB 70.220 70.220 71.200 -0.980 RESID 44 (T): H 8.820 8.820 8.207 0.613 RESID 45 (Y): N 125.840 125.840 127.639 -1.799 RESID 45 (Y): C 174.000 174.000 173.962 0.038 RESID 45 (Y): CA 55.670 55.670 55.936 -0.266 RESID 45 (Y): CB 41.000 41.000 42.407 -1.407 RESID 45 (Y): H 8.210 8.210 8.709 -0.499 RESID 46 (T): N 117.670 117.670 124.087 -6.417 RESID 46 (T): C 171.910 171.910 173.283 -1.373 RESID 46 (T): CA 58.720 58.720 61.084 -2.364 RESID 46 (T): CB 71.710 71.710 70.236 1.474 RESID 46 (T): H 8.550 8.550 7.653 0.897 RESID 47 (E): N 112.160 112.160 124.765 -12.605 RESID 47 (E): CA 54.580 54.580 55.343 -0.763 RESID 47 (E): CB 32.670 32.670 34.011 -1.341 RESID 47 (E): H 8.170 8.170 8.925 -0.755 RESID 49 (S): CA 58.210 58.210 58.354 -0.144 RESID 49 (S): CB 64.070 64.070 64.124 -0.054 RESID 49 (S): H 174.130 174.130 8.509 165.621 RESID 50 (R): N 124.000 124.000 123.196 0.804 RESID 50 (R): C 176.270 176.270 176.178 0.092 RESID 50 (R): CA 55.960 55.960 56.979 -1.019 RESID 50 (R): CB 30.980 30.980 30.490 0.490 RESID 50 (R): H 8.600 8.600 8.504 0.096 RESID 51 (T): N 115.720 115.720 113.984 1.736 RESID 51 (T): C 174.400 174.400 174.224 0.176 RESID 51 (T): CA 61.820 61.820 60.610 1.210 RESID 51 (T): H 8.240 8.240 8.388 -0.148 RESID 52 (A): CA 52.000 52.000 52.555 -0.555 RESID 52 (A): CB 18.800 18.800 18.763 0.037 RESID 52 (A): H 175.230 175.230 8.213 167.017 RESID 53 (S): N 113.990 113.990 115.918 -1.928 RESID 53 (S): C 175.360 175.360 174.545 0.815 RESID 53 (S): CA 58.350 58.350 58.062 0.288 RESID 53 (S): CB 62.930 62.930 63.616 -0.686 RESID 53 (S): H 8.000 8.000 8.221 -0.221 RESID 54 (S): N 113.510 113.510 119.825 -6.315 RESID 54 (S): C 173.880 173.880 175.809 -1.929 RESID 54 (S): CA 58.500 58.500 58.965 -0.465 RESID 54 (S): CB 62.960 62.960 63.209 -0.249 RESID 54 (S): H 8.050 8.050 8.706 -0.656 RESID 55 (G): N 112.640 112.640 108.361 4.279 RESID 55 (G): CA 44.200 44.200 45.367 -1.167 RESID 55 (G): H 8.140 8.140 7.681 0.459 RESID 56 (D): CA 54.100 54.100 53.955 0.145 RESID 56 (D): CB 41.000 41.000 42.119 -1.119 RESID 56 (D): H 175.600 175.600 7.629 167.971 RESID 57 (Y): N 121.140 121.140 119.366 1.774 RESID 57 (Y): CA 57.280 57.280 57.099 0.181 RESID 57 (Y): CB 38.400 38.400 41.320 -2.920 RESID 57 (Y): H 8.150 8.150 7.560 0.590 RESID 59 (K): CA 55.410 55.410 57.857 -2.447 RESID 59 (K): CB 34.220 34.220 32.449 1.771 RESID 60 (N): N 122.740 122.740 115.934 6.806 RESID 60 (N): C 175.260 175.260 174.334 0.926 RESID 60 (N): CA 52.200 52.200 51.714 0.486 RESID 60 (N): CB 40.230 40.230 38.784 1.446 RESID 60 (N): H 8.360 8.360 7.720 0.640 RESID 61 (Q): N 120.450 120.450 121.266 -0.816 RESID 61 (Q): C 172.500 172.500 173.537 -1.037 RESID 61 (Q): CA 54.740 54.740 54.080 0.660 RESID 61 (Q): CB 34.840 34.840 33.451 1.389 RESID 61 (Q): H 8.530 8.530 7.827 0.703 RESID 62 (Y): N 123.620 123.620 118.813 4.807 RESID 62 (Y): C 171.430 171.430 174.749 -3.319 RESID 62 (Y): CA 56.840 56.840 55.513 1.327 RESID 62 (Y): CB 39.930 39.930 41.441 -1.510 RESID 62 (Y): H 8.610 8.610 7.932 0.678 RESID 63 (Y): N 123.920 123.920 119.716 4.204 RESID 63 (Y): C 174.280 174.280 174.912 -0.632 RESID 63 (Y): CA 54.580 54.580 55.522 -0.942 RESID 63 (Y): CB 41.320 41.320 41.730 -0.410 RESID 63 (Y): H 8.400 8.400 8.142 0.258 RESID 64 (G): N 107.510 107.510 109.147 -1.637 RESID 64 (G): C 174.090 174.090 171.976 2.114 RESID 64 (G): CA 44.570 44.570 44.145 0.425 RESID 64 (G): H 8.760 8.760 8.313 0.447 RESID 65 (I): N 128.470 128.470 125.424 3.046 RESID 65 (I): C 174.350 174.350 175.257 -0.907 RESID 65 (I): CA 59.960 59.960 60.135 -0.174 RESID 65 (I): CB 39.740 39.740 40.694 -0.954 RESID 65 (I): H 8.900 8.900 8.391 0.509 RESID 66 (T): N 115.890 115.890 118.201 -2.311 RESID 66 (T): C 172.600 172.600 172.997 -0.397 RESID 66 (T): CA 58.670 58.670 59.406 -0.736 RESID 66 (T): CB 73.100 73.100 71.859 1.240 RESID 66 (T): H 8.900 8.900 8.713 0.187 RESID 67 (A): N 119.730 119.730 123.148 -3.418 RESID 67 (A): C 176.670 176.670 175.510 1.160 RESID 67 (A): CA 51.500 51.500 50.875 0.625 RESID 67 (A): CB 22.060 22.060 22.760 -0.700 RESID 67 (A): H 9.370 9.370 8.759 0.611 RESID 68 (G): N 104.240 104.240 106.794 -2.554 RESID 68 (G): CA 45.920 45.920 44.569 1.351 RESID 68 (G): H 8.900 8.900 8.290 0.610 RESID 69 (P): CA 61.040 61.040 61.146 -0.106 RESID 69 (P): CB 32.690 32.690 32.755 -0.065 RESID 70 (A): N 120.220 120.220 126.902 -6.682 RESID 70 (A): C 175.590 175.590 176.106 -0.516 RESID 70 (A): CA 49.490 49.490 51.082 -1.592 RESID 70 (A): CB 20.980 20.980 20.710 0.270 RESID 70 (A): H 7.870 7.870 8.647 -0.777 RESID 71 (Y): N 126.080 126.080 122.255 3.825 RESID 71 (Y): C 174.090 174.090 175.139 -1.049 RESID 71 (Y): CA 56.120 56.120 56.957 -0.837 RESID 71 (Y): CB 41.920 41.920 41.529 0.391 RESID 71 (Y): H 9.780 9.780 9.061 0.719 RESID 72 (R): N 131.410 131.410 126.127 5.283 RESID 72 (R): C 174.160 174.160 175.127 -0.967 RESID 72 (R): CA 56.020 56.020 55.238 0.782 RESID 72 (R): CB 29.620 29.620 30.805 -1.185 RESID 72 (R): H 8.770 8.770 8.737 0.033 RESID 73 (I): N 129.550 129.550 126.882 2.668 RESID 73 (I): C 175.730 175.730 176.094 -0.364 RESID 73 (I): CA 62.950 62.950 60.585 2.365 RESID 73 (I): CB 38.510 38.510 39.560 -1.050 RESID 73 (I): H 8.400 8.400 8.242 0.158 RESID 74 (N): N 114.870 114.870 124.948 -10.078 RESID 74 (N): C 174.860 174.860 175.494 -0.634 RESID 74 (N): CA 51.830 51.830 55.001 -3.171 RESID 74 (N): CB 36.840 36.840 38.606 -1.766 RESID 74 (N): H 7.920 7.920 8.807 -0.887 RESID 75 (D): N 113.980 113.980 119.359 -5.379 RESID 75 (D): C 175.820 175.820 177.810 -1.990 RESID 75 (D): CA 56.920 56.920 54.346 2.574 RESID 75 (D): CB 40.230 40.230 41.276 -1.046 RESID 75 (D): H 8.320 8.320 8.053 0.267 RESID 76 (W): N 113.600 113.600 118.146 -4.546 RESID 76 (W): C 176.310 176.310 174.868 1.442 RESID 76 (W): CA 55.410 55.410 56.226 -0.816 RESID 76 (W): CB 31.160 31.160 27.282 3.878 RESID 76 (W): H 7.970 7.970 8.819 -0.849 RESID 77 (A): N 125.520 125.520 122.585 2.935 RESID 77 (A): C 175.620 175.620 176.717 -1.097 RESID 77 (A): CA 52.070 52.070 51.089 0.981 RESID 77 (A): CB 21.140 21.140 18.824 2.316 RESID 77 (A): H 7.740 7.740 7.558 0.182 RESID 78 (S): N 114.140 114.140 116.061 -1.921 RESID 78 (S): C 170.060 170.060 173.595 -3.535 RESID 78 (S): CA 57.250 57.250 59.374 -2.124 RESID 78 (S): CB 65.320 65.320 64.282 1.038 RESID 78 (S): H 8.100 8.100 7.628 0.472 RESID 79 (I): N 120.650 120.650 124.644 -3.994 RESID 79 (I): C 172.470 172.470 174.315 -1.845 RESID 79 (I): CA 58.450 58.450 60.496 -2.046 RESID 79 (I): CB 42.100 42.100 41.077 1.023 RESID 79 (I): H 8.960 8.960 8.263 0.697 RESID 80 (Y): N 120.580 120.580 128.987 -8.407 RESID 80 (Y): C 173.000 173.000 173.732 -0.732 RESID 80 (Y): CA 55.980 55.980 55.704 0.276 RESID 80 (Y): CB 41.030 41.030 42.594 -1.564 RESID 80 (Y): H 8.360 8.360 8.567 -0.207 RESID 81 (G): N 106.140 106.140 113.298 -7.158 RESID 81 (G): C 170.920 170.920 171.021 -0.101 RESID 81 (G): CA 44.000 44.000 43.399 0.601 RESID 81 (G): H 8.050 8.050 8.071 -0.021 RESID 82 (V): N 111.380 111.380 122.706 -11.326 RESID 82 (V): C 174.370 174.370 173.299 1.071 RESID 82 (V): CA 58.180 58.180 59.363 -1.183 RESID 82 (V): CB 35.440 35.440 35.046 0.394 RESID 82 (V): H 8.490 8.490 7.809 0.681 RESID 83 (V): N 113.660 113.660 120.953 -7.293 RESID 83 (V): C 174.680 174.680 174.378 0.302 RESID 83 (V): CA 59.090 59.090 59.118 -0.028 RESID 83 (V): CB 36.020 36.020 34.884 1.136 RESID 83 (V): H 8.970 8.970 8.426 0.544 RESID 84 (G): N 108.310 108.310 110.888 -2.578 RESID 84 (G): C 171.440 171.440 172.402 -0.962 RESID 84 (G): CA 46.770 46.770 44.497 2.273 RESID 84 (G): H 8.480 8.480 8.634 -0.154 RESID 85 (V): N 122.520 122.520 116.582 5.938 RESID 85 (V): C 172.560 172.560 174.600 -2.040 RESID 85 (V): CA 59.170 59.170 58.698 0.472 RESID 85 (V): CB 35.810 35.810 33.376 2.434 RESID 85 (V): H 8.920 8.920 8.307 0.613 RESID 86 (G): N 113.360 113.360 114.132 -0.772 RESID 86 (G): C 172.210 172.210 172.035 0.175 RESID 86 (G): CA 43.280 43.280 44.101 -0.821 RESID 86 (G): H 8.880 8.880 8.655 0.225 RESID 87 (Y): N 123.830 123.830 120.394 3.436 RESID 87 (Y): C 174.030 174.030 173.480 0.550 RESID 87 (Y): CA 55.930 55.930 54.984 0.946 RESID 87 (Y): CB 42.030 42.030 41.259 0.771 RESID 87 (Y): H 9.310 9.310 8.532 0.778 RESID 88 (G): N 112.300 112.300 106.632 5.668 RESID 88 (G): C 170.620 170.620 171.632 -1.012 RESID 88 (G): CA 44.400 44.400 43.358 1.042 RESID 88 (G): H 8.000 8.000 8.453 -0.453 RESID 89 (K): N 122.410 122.410 123.861 -1.451 RESID 89 (K): CA 54.480 54.480 54.146 0.334 RESID 89 (K): H 8.230 8.230 7.953 0.277 RESID 90 (F): C 175.190 175.190 175.741 -0.551 RESID 90 (F): CA 55.030 55.030 57.226 -2.196 RESID 90 (F): CB 40.510 40.510 40.468 0.042 RESID 91 (Q): N 122.380 122.380 124.599 -2.219 RESID 91 (Q): CA 55.330 55.330 54.575 0.755 RESID 91 (Q): CB 29.700 29.700 32.535 -2.835 RESID 91 (Q): H 8.370 8.370 8.466 -0.096 RESID 94 (E): N 175.780 175.780 116.585 59.195 RESID 94 (E): CA 57.030 57.030 56.949 0.081 RESID 94 (E): CB 29.460 29.460 29.846 -0.386 RESID 95 (Y): N 120.240 120.240 119.961 0.279 RESID 95 (Y): CA 55.290 55.290 59.919 -4.629 RESID 95 (Y): CB 37.730 37.730 38.623 -0.893 RESID 95 (Y): H 7.830 7.830 8.170 -0.340 RESID 97 (T): CA 62.210 62.210 62.588 -0.378 RESID 97 (T): H 174.320 174.320 8.235 166.085 RESID 98 (Y): N 122.540 122.540 124.869 -2.329 RESID 98 (Y): C 175.000 175.000 173.815 1.185 RESID 98 (Y): CA 57.530 57.530 56.600 0.930 RESID 98 (Y): CB 38.350 38.350 39.858 -1.508 RESID 98 (Y): H 8.040 8.040 7.975 0.065 RESID 101 (D): CA 54.020 54.020 55.925 -1.905 RESID 101 (D): CB 39.700 39.700 41.329 -1.629 RESID 101 (D): H 176.040 176.040 8.114 167.926 RESID 102 (T): N 117.650 117.650 115.326 2.324 RESID 102 (T): C 173.840 173.840 172.997 0.843 RESID 102 (T): CA 61.590 61.590 60.589 1.001 RESID 102 (T): CB 69.970 69.970 70.126 -0.156 RESID 102 (T): H 8.520 8.520 8.348 0.172 RESID 103 (S): N 119.470 119.470 118.350 1.120 RESID 103 (S): C 173.580 173.580 172.643 0.937 RESID 103 (S): CA 57.310 57.310 56.872 0.438 RESID 103 (S): H 8.240 8.240 8.460 -0.220 RESID 104 (D): N 122.250 122.250 123.937 -1.687 RESID 104 (D): C 173.100 173.100 173.984 -0.884 RESID 104 (D): CA 53.600 53.600 53.785 -0.185 RESID 104 (D): CB 44.060 44.060 42.764 1.296 RESID 104 (D): H 8.270 8.270 8.120 0.150 RESID 105 (Y): N 116.040 116.040 119.198 -3.158 RESID 105 (Y): C 175.860 175.860 176.448 -0.588 RESID 105 (Y): CA 55.550 55.550 56.951 -1.401 RESID 105 (Y): CB 41.630 41.630 41.465 0.165 RESID 105 (Y): H 8.560 8.560 8.542 0.018 RESID 106 (G): N 108.500 108.500 108.581 -0.081 RESID 106 (G): C 172.030 172.030 171.879 0.151 RESID 106 (G): CA 44.490 44.490 44.291 0.199 RESID 106 (G): H 9.190 9.190 8.814 0.376 RESID 107 (F): N 121.420 121.420 119.316 2.104 RESID 107 (F): C 175.430 175.430 175.735 -0.305 RESID 107 (F): CA 57.540 57.540 57.328 0.213 RESID 107 (F): CB 40.200 40.200 41.145 -0.945 RESID 107 (F): H 8.860 8.860 8.708 0.152 RESID 108 (S): N 123.250 123.250 118.994 4.256 RESID 108 (S): C 171.430 171.430 172.883 -1.453 RESID 108 (S): CA 56.100 56.100 57.267 -1.167 RESID 108 (S): CB 65.720 65.720 65.917 -0.197 RESID 108 (S): H 8.110 8.110 8.803 -0.693 RESID 109 (Y): N 117.840 117.840 124.941 -7.101 RESID 109 (Y): C 173.560 173.560 173.616 -0.056 RESID 109 (Y): CA 55.320 55.320 56.271 -0.951 RESID 109 (Y): CB 39.560 39.560 42.845 -3.285 RESID 109 (Y): H 8.480 8.480 8.550 -0.070 RESID 110 (G): N 106.400 106.400 110.718 -4.318 RESID 110 (G): C 171.350 171.350 170.839 0.511 RESID 110 (G): CA 46.160 46.160 43.595 2.565 RESID 110 (G): H 8.980 8.980 7.920 1.060 RESID 111 (A): N 119.140 119.140 120.659 -1.519 RESID 111 (A): C 174.640 174.640 175.061 -0.421 RESID 111 (A): CA 50.970 50.970 50.050 0.920 RESID 111 (A): CB 22.150 22.150 22.700 -0.549 RESID 111 (A): H 8.390 8.390 7.392 0.998 RESID 112 (G): N 106.070 106.070 107.231 -1.161 RESID 112 (G): C 169.770 169.770 171.534 -1.764 RESID 112 (G): CA 45.270 45.270 44.637 0.633 RESID 112 (G): H 7.820 7.820 8.188 -0.368 RESID 113 (L): N 116.370 116.370 120.180 -3.810 RESID 113 (L): C 175.090 175.090 174.950 0.140 RESID 113 (L): CA 52.690 52.690 52.932 -0.242 RESID 113 (L): CB 46.560 46.560 46.529 0.031 RESID 113 (L): H 8.930 8.930 8.415 0.515 RESID 114 (Q): N 115.860 115.860 123.816 -7.956 RESID 114 (Q): C 176.910 176.910 174.054 2.856 RESID 114 (Q): CA 53.730 53.730 54.678 -0.949 RESID 114 (Q): CB 33.290 33.290 32.739 0.551 RESID 114 (Q): H 7.860 7.860 8.261 -0.401 RESID 115 (F): N 126.580 126.580 126.695 -0.115 RESID 115 (F): C 175.740 175.740 173.050 2.690 RESID 115 (F): CA 55.200 55.200 57.421 -2.221 RESID 115 (F): CB 43.370 43.370 42.472 0.898 RESID 115 (F): H 9.750 9.750 8.640 1.110 RESID 116 (N): N 119.920 119.920 125.278 -5.358 RESID 116 (N): CA 51.200 51.200 50.337 0.863 RESID 116 (N): CB 40.650 40.650 40.102 0.548 RESID 116 (N): H 9.450 9.450 8.090 1.360 RESID 117 (P): CA 63.700 63.700 61.482 2.218 RESID 118 (M): N 110.530 110.530 118.648 -8.118 RESID 118 (M): C 176.130 176.130 176.647 -0.517 RESID 118 (M): CA 53.980 53.980 57.195 -3.215 RESID 118 (M): CB 36.310 36.310 32.752 3.558 RESID 118 (M): H 7.310 7.310 8.279 -0.969 RESID 119 (E): N 120.320 120.320 116.233 4.087 RESID 119 (E): C 176.810 176.810 177.174 -0.364 RESID 119 (E): CA 59.600 59.600 57.295 2.305 RESID 119 (E): CB 29.150 29.150 28.610 0.540 RESID 119 (E): H 9.120 9.120 8.784 0.336 RESID 120 (N): N 112.490 112.490 117.891 -5.401 RESID 120 (N): C 174.080 174.080 176.278 -2.198 RESID 120 (N): CA 53.400 53.400 55.257 -1.857 RESID 120 (N): CB 38.830 38.830 38.042 0.788 RESID 120 (N): H 8.430 8.430 8.685 -0.255 RESID 121 (V): N 117.760 117.760 118.725 -0.965 RESID 121 (V): C 174.750 174.750 175.187 -0.437 RESID 121 (V): CA 60.690 60.690 62.234 -1.544 RESID 121 (V): CB 34.900 34.900 29.984 4.916 RESID 121 (V): H 7.500 7.500 7.246 0.254 RESID 122 (A): N 127.190 127.190 123.071 4.119 RESID 122 (A): C 175.140 175.140 175.368 -0.228 RESID 122 (A): CA 49.390 49.390 50.672 -1.282 RESID 122 (A): CB 22.820 22.820 21.478 1.342 RESID 122 (A): H 8.230 8.230 7.353 0.877 RESID 123 (L): N 120.270 120.270 123.469 -3.199 RESID 123 (L): C 174.310 174.310 175.393 -1.083 RESID 123 (L): CA 53.660 53.660 53.278 0.382 RESID 123 (L): CB 44.510 44.510 46.080 -1.570 RESID 123 (L): H 8.910 8.910 8.332 0.578 RESID 124 (D): N 127.350 127.350 120.980 6.370 RESID 124 (D): C 171.830 171.830 174.154 -2.324 RESID 124 (D): CA 53.820 53.820 52.864 0.956 RESID 124 (D): CB 47.490 47.490 44.969 2.521 RESID 124 (D): H 8.580 8.580 8.096 0.484 RESID 125 (F): N 123.390 123.390 122.746 0.644 RESID 125 (F): C 174.130 174.130 174.658 -0.528 RESID 125 (F): CA 55.660 55.660 56.246 -0.586 RESID 125 (F): CB 42.700 42.700 42.590 0.110 RESID 125 (F): H 8.670 8.670 8.404 0.266 RESID 126 (S): N 118.680 118.680 116.040 2.640 RESID 126 (S): C 169.980 169.980 172.200 -2.220 RESID 126 (S): CA 58.120 58.120 57.165 0.955 RESID 126 (S): CB 66.950 66.950 66.916 0.034 RESID 126 (S): H 9.390 9.390 8.172 1.218 RESID 127 (Y): N 119.080 119.080 119.330 -0.250 RESID 127 (Y): C 174.390 174.390 173.967 0.423 RESID 127 (Y): CA 55.440 55.440 55.109 0.331 RESID 127 (Y): CB 43.100 43.100 41.746 1.354 RESID 127 (Y): H 8.610 8.610 8.458 0.152 RESID 128 (E): N 130.070 130.070 122.811 7.259 RESID 128 (E): C 172.590 172.590 174.656 -2.066 RESID 128 (E): CA 54.130 54.130 54.350 -0.220 RESID 128 (E): CB 33.500 33.500 34.031 -0.531 RESID 128 (E): H 8.510 8.510 9.006 -0.496 RESID 129 (Q): N 128.670 128.670 126.916 1.754 RESID 129 (Q): C 173.690 173.690 174.413 -0.723 RESID 129 (Q): CA 53.210 53.210 54.463 -1.253 RESID 129 (Q): CB 31.050 31.050 32.556 -1.506 RESID 129 (Q): H 9.330 9.330 8.845 0.485 RESID 130 (S): N 118.630 118.630 120.953 -2.323 RESID 130 (S): C 174.210 174.210 173.818 0.392 RESID 130 (S): CA 56.450 56.450 56.363 0.087 RESID 130 (S): CB 66.260 66.260 64.702 1.558 RESID 130 (S): H 8.580 8.580 8.236 0.344 RESID 131 (R): N 126.850 126.850 126.353 0.497 RESID 131 (R): C 174.740 174.740 176.067 -1.327 RESID 131 (R): CA 55.340 55.340 56.060 -0.720 RESID 131 (R): CB 30.910 30.910 31.850 -0.940 RESID 131 (R): H 7.690 7.690 8.737 -1.047 RESID 132 (I): N 129.470 129.470 126.090 3.380 RESID 132 (I): C 175.500 175.500 175.379 0.121 RESID 132 (I): CA 58.890 58.890 61.064 -2.174 RESID 132 (I): CB 38.320 38.320 38.142 0.178 RESID 132 (I): H 8.730 8.730 8.665 0.065 RESID 133 (R): N 127.220 127.220 128.708 -1.488 RESID 133 (R): CA 58.110 58.110 55.709 2.401 RESID 133 (R): CB 27.320 27.320 30.933 -3.612 RESID 133 (R): H 9.400 9.400 8.299 1.101 RESID 134 (S): C 173.290 173.290 173.193 0.097 RESID 134 (S): CA 58.490 58.490 60.110 -1.620 RESID 134 (S): CB 62.860 62.860 63.289 -0.429 RESID 135 (V): N 124.810 124.810 119.735 5.075 RESID 135 (V): C 174.650 174.650 173.868 0.782 RESID 135 (V): CA 61.870 61.870 60.356 1.514 RESID 135 (V): CB 32.060 32.060 33.913 -1.853 RESID 135 (V): H 8.270 8.270 7.296 0.974 RESID 136 (D): N 127.750 127.750 128.081 -0.331 RESID 136 (D): C 175.130 175.130 175.037 0.093 RESID 136 (D): CA 54.220 54.220 52.613 1.607 RESID 136 (D): CB 41.750 41.750 43.572 -1.822 RESID 136 (D): H 8.010 8.010 8.342 -0.332 RESID 137 (V): N 124.520 124.520 123.396 1.124 RESID 137 (V): C 174.690 174.690 175.172 -0.482 RESID 137 (V): CA 60.450 60.450 60.420 0.030 RESID 137 (V): CB 32.800 32.800 33.152 -0.352 RESID 137 (V): H 8.720 8.720 7.814 0.906 RESID 138 (G): N 116.920 116.920 114.201 2.719 RESID 138 (G): C 172.930 172.930 172.832 0.098 RESID 138 (G): CA 44.480 44.480 44.440 0.040 RESID 138 (G): H 8.240 8.240 8.603 -0.363 RESID 139 (T): N 125.070 125.070 122.084 2.986 RESID 139 (T): C 171.920 171.920 173.069 -1.149 RESID 139 (T): CA 60.890 60.890 61.585 -0.695 RESID 139 (T): CB 70.290 70.290 71.920 -1.630 RESID 139 (T): H 8.710 8.710 8.585 0.125 RESID 140 (W): N 125.840 125.840 129.395 -3.555 RESID 140 (W): C 175.070 175.070 173.876 1.194 RESID 140 (W): CA 55.130 55.130 55.690 -0.560 RESID 140 (W): CB 32.100 32.100 33.554 -1.454 RESID 140 (W): H 8.330 8.330 8.566 -0.236 RESID 141 (I): N 123.240 123.240 120.711 2.529 RESID 141 (I): C 174.870 174.870 173.346 1.524 RESID 141 (I): CA 60.390 60.390 58.724 1.666 RESID 141 (I): CB 40.630 40.630 41.761 -1.131 RESID 141 (I): H 8.980 8.980 8.148 0.832 RESID 142 (A): N 127.680 127.680 125.057 2.623 RESID 142 (A): C 175.700 175.700 175.789 -0.089 RESID 142 (A): CA 50.530 50.530 50.294 0.236 RESID 142 (A): CB 22.210 22.210 22.504 -0.294 RESID 142 (A): H 8.350 8.350 8.298 0.052 RESID 143 (G): N 109.030 109.030 109.656 -0.626 RESID 143 (G): C 172.090 172.090 171.193 0.897 RESID 143 (G): CA 45.430 45.430 43.995 1.435 RESID 143 (G): H 9.520 9.520 8.070 1.450 RESID 144 (V): N 114.110 114.110 120.586 -6.476 RESID 144 (V): C 174.010 174.010 174.107 -0.097 RESID 144 (V): CA 58.270 58.270 59.153 -0.882 RESID 144 (V): CB 35.490 35.490 35.759 -0.269 RESID 144 (V): H 8.750 8.750 8.252 0.498 RESID 145 (G): N 107.360 107.360 114.477 -7.117 RESID 145 (G): C 171.210 171.210 171.593 -0.383 RESID 145 (G): CA 46.770 46.770 44.820 1.950 RESID 145 (G): H 8.590 8.590 8.316 0.274 RESID 146 (Y): N 121.960 121.960 115.172 6.788 RESID 146 (Y): C 172.440 172.440 173.426 -0.986 RESID 146 (Y): CA 55.250 55.250 55.211 0.039 RESID 146 (Y): CB 44.270 44.270 41.805 2.465 RESID 146 (Y): H 8.370 8.370 7.725 0.645 RESID 147 (R): N 129.590 129.590 119.345 10.245 RESID 147 (R): C 173.850 173.850 176.077 -2.227 RESID 147 (R): CA 53.360 53.360 54.319 -0.959 RESID 147 (R): CB 32.420 32.420 33.502 -1.082 RESID 147 (R): H 7.690 7.690 8.080 -0.390 N HA C CA CB H RESID 3 (S): 7.990 ----- -0.354 0.646 -1.972 1.217 RESID 4 (T): -0.998 ----- 1.445 -0.152 -1.399 0.594 RESID 5 (V): 3.019 ----- 0.172 -0.913 0.498 0.865 RESID 6 (T): -6.462 ----- -0.221 -2.011 -0.720 1.002 RESID 7 (G): -5.207 ----- 0.618 0.910 ----- 0.506 RESID 8 (G): -2.528 ----- 1.350 1.794 ----- 1.557 RESID 9 (Y): 2.959 ----- -1.995 0.441 -1.018 0.290 RESID 10 (A): 4.700 ----- -1.673 -1.437 -0.100 -2.176 RESID 11 (Q): -4.761 ----- 0.753 -0.252 -0.621 -0.351 RESID 12 (S): 2.599 ----- -0.992 1.135 -0.609 0.554 RESID 13 (D): -3.590 ----- -0.149 -1.513 0.663 0.767 RESID 14 (A): 2.918 ----- -0.667 -1.603 -1.052 0.469 RESID 15 (Q): -0.046 ----- 0.374 2.950 -2.328 -0.414 RESID 16 (G): 3.506 ----- 0.614 -0.395 ----- 0.109 RESID 17 (Q): 0.569 ----- 0.754 -2.146 5.267 -0.760 RESID 18 (M): 4.144 ----- 1.175 1.833 -0.572 0.618 RESID 19 (N): 0.217 ----- 0.303 0.243 -0.088 -0.441 RESID 20 (K): 1.653 ----- 0.088 -0.095 -1.535 0.045 RESID 21 (M): 2.595 ----- 0.317 0.137 -3.007 0.717 RESID 22 (G): 3.712 ----- 1.647 -0.032 ----- 0.088 RESID 23 (G): 11.247 ----- 0.039 2.127 ----- -0.142 RESID 24 (F): -1.797 ----- -1.984 -1.005 0.231 0.661 RESID 25 (N): -5.268 ----- -0.887 -0.563 5.086 0.679 RESID 26 (L): 2.995 ----- 0.598 -0.078 0.499 1.113 RESID 27 (K): -5.761 ----- -0.024 1.069 0.322 0.788 RESID 28 (Y): 0.358 ----- -2.420 0.256 -0.342 0.010 RESID 29 (R): 8.043 ----- -1.377 -0.858 -0.822 0.463 RESID 30 (Y): 4.815 ----- -0.848 0.509 1.468 0.753 RESID 31 (E): 4.310 ----- -1.532 -1.446 1.983 -0.439 RESID 32 (E): -2.764 ----- 0.659 -0.287 -2.002 0.496 RESID 33 (D): 1.099 ----- 1.232 2.261 -1.337 0.195 RESID 34 (N): -1.608 ----- -2.357 -1.873 -0.698 -0.155 RESID 35 (S): -0.780 ----- ----- -4.638 1.694 -1.166 RESID 36 (P): ----- ----- ----- 1.081 -1.261 ----- RESID 37 (L): 1.654 ----- -1.060 -0.428 1.027 -0.350 RESID 38 (G): 9.482 ----- -0.699 0.299 ----- 1.116 RESID 39 (V): -8.748 ----- -3.682 -3.230 2.689 -0.279 RESID 40 (I): -1.710 ----- -3.458 -0.980 2.752 0.608 RESID 41 (G): -1.239 ----- -0.231 -0.943 ----- 0.360 RESID 42 (S): -1.712 ----- -0.583 -0.118 -3.179 0.613 RESID 43 (F): 0.989 ----- -1.197 -0.246 -0.630 0.551 RESID 44 (T): 1.689 ----- -1.106 -0.448 -0.980 0.613 RESID 45 (Y): -1.799 ----- 0.038 -0.266 -1.407 -0.499 RESID 46 (T): -6.417 ----- -1.373 -2.364 1.474 0.897 RESID 47 (E): -12.605 ----- ----- -0.763 -1.341 -0.755 RESID 49 (S): ----- ----- ----- -0.144 -0.054 165.621 RESID 50 (R): 0.804 ----- 0.092 -1.019 0.490 0.096 RESID 51 (T): 1.736 ----- 0.176 1.210 ----- -0.148 RESID 52 (A): ----- ----- ----- -0.555 0.037 167.017 RESID 53 (S): -1.928 ----- 0.815 0.288 -0.686 -0.221 RESID 54 (S): -6.315 ----- -1.929 -0.465 -0.249 -0.656 RESID 55 (G): 4.279 ----- ----- -1.167 ----- 0.459 RESID 56 (D): ----- ----- ----- 0.145 -1.119 167.971 RESID 57 (Y): 1.774 ----- ----- 0.181 -2.920 0.590 RESID 59 (K): ----- ----- ----- -2.447 1.771 ----- RESID 60 (N): 6.806 ----- 0.926 0.486 1.446 0.640 RESID 61 (Q): -0.816 ----- -1.037 0.660 1.389 0.703 RESID 62 (Y): 4.807 ----- -3.319 1.327 -1.510 0.678 RESID 63 (Y): 4.204 ----- -0.632 -0.942 -0.410 0.258 RESID 64 (G): -1.637 ----- 2.114 0.425 ----- 0.447 RESID 65 (I): 3.046 ----- -0.907 -0.174 -0.954 0.509 RESID 66 (T): -2.311 ----- -0.397 -0.736 1.240 0.187 RESID 67 (A): -3.418 ----- 1.160 0.625 -0.700 0.611 RESID 68 (G): -2.554 ----- ----- 1.351 ----- 0.610 RESID 69 (P): ----- ----- ----- -0.106 -0.065 ----- RESID 70 (A): -6.682 ----- -0.516 -1.592 0.270 -0.777 RESID 71 (Y): 3.825 ----- -1.049 -0.837 0.391 0.719 RESID 72 (R): 5.283 ----- -0.967 0.782 -1.185 0.033 RESID 73 (I): 2.668 ----- -0.364 2.365 -1.050 0.158 RESID 74 (N): -10.078 ----- -0.634 -3.171 -1.766 -0.887 RESID 75 (D): -5.379 ----- -1.990 2.574 -1.046 0.267 RESID 76 (W): -4.546 ----- 1.442 -0.816 3.878 -0.849 RESID 77 (A): 2.935 ----- -1.097 0.981 2.316 0.182 RESID 78 (S): -1.921 ----- -3.535 -2.124 1.038 0.472 RESID 79 (I): -3.994 ----- -1.845 -2.046 1.023 0.697 RESID 80 (Y): -8.407 ----- -0.732 0.276 -1.564 -0.207 RESID 81 (G): -7.158 ----- -0.101 0.601 ----- -0.021 RESID 82 (V): -11.326 ----- 1.071 -1.183 0.394 0.681 RESID 83 (V): -7.293 ----- 0.302 -0.028 1.136 0.544 RESID 84 (G): -2.578 ----- -0.962 2.273 ----- -0.154 RESID 85 (V): 5.938 ----- -2.040 0.472 2.434 0.613 RESID 86 (G): -0.772 ----- 0.175 -0.821 ----- 0.225 RESID 87 (Y): 3.436 ----- 0.550 0.946 0.771 0.778 RESID 88 (G): 5.668 ----- -1.012 1.042 ----- -0.453 RESID 89 (K): -1.451 ----- ----- 0.334 ----- 0.277 RESID 90 (F): ----- ----- -0.551 -2.196 0.042 ----- RESID 91 (Q): -2.219 ----- ----- 0.755 -2.835 -0.096 RESID 94 (E): 59.195 ----- ----- 0.081 -0.386 ----- RESID 95 (Y): 0.279 ----- ----- -4.629 -0.893 -0.340 RESID 97 (T): ----- ----- ----- -0.378 ----- 166.085 RESID 98 (Y): -2.329 ----- 1.185 0.930 -1.508 0.065 RESID 101 (D): ----- ----- ----- -1.905 -1.629 167.926 RESID 102 (T): 2.324 ----- 0.843 1.001 -0.156 0.172 RESID 103 (S): 1.120 ----- 0.937 0.438 ----- -0.220 RESID 104 (D): -1.687 ----- -0.884 -0.185 1.296 0.150 RESID 105 (Y): -3.158 ----- -0.588 -1.401 0.165 0.018 RESID 106 (G): -0.081 ----- 0.151 0.199 ----- 0.376 RESID 107 (F): 2.104 ----- -0.305 0.213 -0.945 0.152 RESID 108 (S): 4.256 ----- -1.453 -1.167 -0.197 -0.693 RESID 109 (Y): -7.101 ----- -0.056 -0.951 -3.285 -0.070 RESID 110 (G): -4.318 ----- 0.511 2.565 ----- 1.060 RESID 111 (A): -1.519 ----- -0.421 0.920 -0.549 0.998 RESID 112 (G): -1.161 ----- -1.764 0.633 ----- -0.368 RESID 113 (L): -3.810 ----- 0.140 -0.242 0.031 0.515 RESID 114 (Q): -7.956 ----- 2.856 -0.949 0.551 -0.401 RESID 115 (F): -0.115 ----- 2.690 -2.221 0.898 1.110 RESID 116 (N): -5.358 ----- ----- 0.863 0.548 1.360 RESID 117 (P): ----- ----- ----- 2.218 ----- ----- RESID 118 (M): -8.118 ----- -0.517 -3.215 3.558 -0.969 RESID 119 (E): 4.087 ----- -0.364 2.305 0.540 0.336 RESID 120 (N): -5.401 ----- -2.198 -1.857 0.788 -0.255 RESID 121 (V): -0.965 ----- -0.437 -1.544 4.916 0.254 RESID 122 (A): 4.119 ----- -0.228 -1.282 1.342 0.877 RESID 123 (L): -3.199 ----- -1.083 0.382 -1.570 0.578 RESID 124 (D): 6.370 ----- -2.324 0.956 2.521 0.484 RESID 125 (F): 0.644 ----- -0.528 -0.586 0.110 0.266 RESID 126 (S): 2.640 ----- -2.220 0.955 0.034 1.218 RESID 127 (Y): -0.250 ----- 0.423 0.331 1.354 0.152 RESID 128 (E): 7.259 ----- -2.066 -0.220 -0.531 -0.496 RESID 129 (Q): 1.754 ----- -0.723 -1.253 -1.506 0.485 RESID 130 (S): -2.323 ----- 0.392 0.087 1.558 0.344 RESID 131 (R): 0.497 ----- -1.327 -0.720 -0.940 -1.047 RESID 132 (I): 3.380 ----- 0.121 -2.174 0.178 0.065 RESID 133 (R): -1.488 ----- ----- 2.401 -3.612 1.101 RESID 134 (S): ----- ----- 0.097 -1.620 -0.429 ----- RESID 135 (V): 5.075 ----- 0.782 1.514 -1.853 0.974 RESID 136 (D): -0.331 ----- 0.093 1.607 -1.822 -0.332 RESID 137 (V): 1.124 ----- -0.482 0.030 -0.352 0.906 RESID 138 (G): 2.719 ----- 0.098 0.040 ----- -0.363 RESID 139 (T): 2.986 ----- -1.149 -0.695 -1.630 0.125 RESID 140 (W): -3.555 ----- 1.194 -0.560 -1.454 -0.236 RESID 141 (I): 2.529 ----- 1.524 1.666 -1.131 0.832 RESID 142 (A): 2.623 ----- -0.089 0.236 -0.294 0.052 RESID 143 (G): -0.626 ----- 0.897 1.435 ----- 1.450 RESID 144 (V): -6.476 ----- -0.097 -0.882 -0.269 0.498 RESID 145 (G): -7.117 ----- -0.383 1.950 ----- 0.274 RESID 146 (Y): 6.788 ----- -0.986 0.039 2.465 0.645 RESID 147 (R): 10.245 ----- -2.227 -0.959 -1.082 -0.390 DATA CS_STAT_INFO N RMS: 6.938 ppm Count: 128 Average Difference: -0.265 +/- 6.960 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 119 Average Difference: 0.381 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 139 Average Difference: 0.166 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.715 ppm Count: 114 Average Difference: 0.017 +/- 1.722 ppm DATA CS_STAT_INFO HN RMS: 32.494 ppm Count: 132 Average Difference: -6.547 +/- 31.949 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 117.079 -2.799 RESID 2 (T): C 173.570 173.570 173.161 0.409 RESID 2 (T): CA 61.040 61.040 61.659 -0.619 RESID 2 (T): CB 71.930 71.930 70.485 1.445 RESID 2 (T): H 8.490 8.490 8.117 0.373 RESID 3 (S): N 122.430 122.430 117.828 4.602 RESID 3 (S): C 172.590 172.590 172.230 0.360 RESID 3 (S): CA 56.760 56.760 56.804 -0.044 RESID 3 (S): CB 65.480 65.480 65.411 0.069 RESID 3 (S): H 9.000 9.000 8.426 0.574 RESID 4 (T): N 117.240 117.240 115.165 2.075 RESID 4 (T): C 174.640 174.640 172.436 2.204 RESID 4 (T): CA 61.390 61.390 60.656 0.734 RESID 4 (T): CB 70.680 70.680 70.897 -0.217 RESID 4 (T): H 8.610 8.610 7.733 0.877 RESID 5 (V): N 129.440 129.440 126.085 3.355 RESID 5 (V): C 174.770 174.770 174.694 0.076 RESID 5 (V): CA 59.760 59.760 60.455 -0.695 RESID 5 (V): CB 33.490 33.490 33.738 -0.248 RESID 5 (V): H 8.750 8.750 7.733 1.017 RESID 6 (T): N 116.430 116.430 123.240 -6.810 RESID 6 (T): C 172.930 172.930 173.140 -0.210 RESID 6 (T): CA 58.590 58.590 61.103 -2.513 RESID 6 (T): CB 70.930 70.930 71.845 -0.915 RESID 6 (T): H 8.890 8.890 7.947 0.943 RESID 7 (G): N 105.590 105.590 111.137 -5.547 RESID 7 (G): C 172.430 172.430 172.287 0.143 RESID 7 (G): CA 44.320 44.320 43.651 0.669 RESID 7 (G): H 8.760 8.760 8.432 0.328 RESID 8 (G): N 106.530 106.530 109.863 -3.333 RESID 8 (G): C 173.030 173.030 171.673 1.357 RESID 8 (G): CA 45.930 45.930 44.523 1.407 RESID 8 (G): H 9.100 9.100 8.104 0.996 RESID 9 (Y): N 121.730 121.730 121.372 0.358 RESID 9 (Y): C 172.390 172.390 173.345 -0.955 RESID 9 (Y): CA 56.840 56.840 56.083 0.757 RESID 9 (Y): CB 41.080 41.080 42.204 -1.124 RESID 9 (Y): H 8.410 8.410 8.368 0.042 RESID 10 (A): N 128.460 128.460 129.004 -0.544 RESID 10 (A): C 174.020 174.020 175.426 -1.406 RESID 10 (A): CA 48.210 48.210 49.081 -0.871 RESID 10 (A): CB 22.220 22.220 22.167 0.053 RESID 10 (A): H 6.910 6.910 8.384 -1.474 RESID 11 (Q): N 118.830 118.830 122.669 -3.839 RESID 11 (Q): C 175.650 175.650 175.207 0.443 RESID 11 (Q): CA 53.830 53.830 54.230 -0.400 RESID 11 (Q): CB 32.060 32.060 32.681 -0.621 RESID 11 (Q): H 8.100 8.100 8.395 -0.295 RESID 12 (S): N 124.200 124.200 118.817 5.383 RESID 12 (S): C 172.710 172.710 173.941 -1.231 RESID 12 (S): CA 57.190 57.190 55.396 1.794 RESID 12 (S): CB 64.180 64.180 65.218 -1.038 RESID 12 (S): H 9.160 9.160 8.465 0.695 RESID 13 (D): N 124.950 124.950 125.674 -0.724 RESID 13 (D): C 174.860 174.860 174.751 0.109 RESID 13 (D): CA 52.960 52.960 53.831 -0.871 RESID 13 (D): CB 42.920 42.920 41.904 1.016 RESID 13 (D): H 9.070 9.070 8.078 0.992 RESID 14 (A): N 128.730 128.730 125.950 2.780 RESID 14 (A): C 176.230 176.230 177.156 -0.926 RESID 14 (A): CA 49.810 49.810 51.507 -1.697 RESID 14 (A): CB 19.500 19.500 20.032 -0.532 RESID 14 (A): H 8.560 8.560 8.140 0.420 RESID 15 (Q): N 122.750 122.750 122.388 0.362 RESID 15 (Q): C 176.660 176.660 176.859 -0.199 RESID 15 (Q): CA 57.120 57.120 54.722 2.398 RESID 15 (Q): CB 28.160 28.160 30.331 -2.171 RESID 15 (Q): H 8.340 8.340 8.517 -0.177 RESID 16 (G): N 112.800 112.800 109.818 2.982 RESID 16 (G): C 174.400 174.400 174.343 0.057 RESID 16 (G): CA 45.180 45.180 45.624 -0.444 RESID 16 (G): H 8.650 8.650 8.667 -0.017 RESID 17 (Q): N 119.300 119.300 119.365 -0.065 RESID 17 (Q): C 175.720 175.720 174.860 0.860 RESID 17 (Q): CA 54.600 54.600 57.136 -2.536 RESID 17 (Q): CB 32.800 32.800 28.631 4.169 RESID 17 (Q): H 8.080 8.080 8.755 -0.675 RESID 18 (M): N 120.170 120.170 116.484 3.686 RESID 18 (M): C 175.400 175.400 174.560 0.840 RESID 18 (M): CA 55.980 55.980 53.558 2.422 RESID 18 (M): CB 35.590 35.590 35.003 0.587 RESID 18 (M): H 8.370 8.370 7.780 0.590 RESID 19 (N): N 117.900 117.900 118.167 -0.267 RESID 19 (N): C 174.400 174.400 174.475 -0.075 RESID 19 (N): CA 52.300 52.300 52.267 0.033 RESID 19 (N): CB 39.400 39.400 40.170 -0.770 RESID 19 (N): H 7.990 7.990 8.399 -0.409 RESID 20 (K): N 120.800 120.800 118.489 2.311 RESID 20 (K): C 176.410 176.410 176.096 0.314 RESID 20 (K): CA 55.700 55.700 56.204 -0.504 RESID 20 (K): CB 31.900 31.900 33.810 -1.910 RESID 20 (K): H 8.340 8.340 8.291 0.049 RESID 21 (M): N 120.500 120.500 117.469 3.031 RESID 21 (M): C 175.270 175.270 175.329 -0.059 RESID 21 (M): CA 54.800 54.800 53.386 1.415 RESID 21 (M): CB 34.730 34.730 36.522 -1.792 RESID 21 (M): H 8.580 8.580 7.914 0.666 RESID 22 (G): N 111.280 111.280 107.580 3.700 RESID 22 (G): C 174.030 174.030 172.144 1.886 RESID 22 (G): CA 43.810 43.810 43.846 -0.036 RESID 22 (G): H 8.430 8.430 8.376 0.054 RESID 23 (G): N 120.170 120.170 108.757 11.413 RESID 23 (G): C 171.850 171.850 171.836 0.014 RESID 23 (G): CA 46.150 46.150 43.840 2.311 RESID 23 (G): H 8.180 8.180 7.631 0.549 RESID 24 (F): N 121.370 121.370 120.934 0.436 RESID 24 (F): C 171.570 171.570 174.742 -3.172 RESID 24 (F): CA 54.730 54.730 56.685 -1.955 RESID 24 (F): CB 43.510 43.510 41.501 2.009 RESID 24 (F): H 9.230 9.230 8.482 0.748 RESID 25 (N): N 118.950 118.950 120.986 -2.036 RESID 25 (N): C 172.080 172.080 173.674 -1.594 RESID 25 (N): CA 50.870 50.870 52.010 -1.139 RESID 25 (N): CB 46.450 46.450 41.540 4.910 RESID 25 (N): H 8.520 8.520 8.541 -0.021 RESID 26 (L): N 126.150 126.150 124.586 1.564 RESID 26 (L): C 175.620 175.620 174.457 1.163 RESID 26 (L): CA 53.490 53.490 53.282 0.208 RESID 26 (L): CB 46.630 46.630 45.222 1.408 RESID 26 (L): H 9.340 9.340 7.699 1.641 RESID 27 (K): N 117.980 117.980 123.197 -5.217 RESID 27 (K): C 175.120 175.120 175.148 -0.028 RESID 27 (K): CA 55.190 55.190 53.407 1.783 RESID 27 (K): CB 36.570 36.570 35.032 1.538 RESID 27 (K): H 8.850 8.850 8.285 0.565 RESID 28 (Y): N 120.820 120.820 123.739 -2.919 RESID 28 (Y): C 172.480 172.480 173.378 -0.898 RESID 28 (Y): CA 56.280 56.280 56.843 -0.563 RESID 28 (Y): CB 41.900 41.900 42.770 -0.870 RESID 28 (Y): H 8.430 8.430 8.816 -0.386 RESID 29 (R): N 129.660 129.660 127.583 2.077 RESID 29 (R): C 172.780 172.780 173.748 -0.968 RESID 29 (R): CA 53.000 53.000 54.024 -1.024 RESID 29 (R): CB 34.010 34.010 35.109 -1.099 RESID 29 (R): H 8.670 8.670 7.775 0.895 RESID 30 (Y): N 127.210 127.210 125.094 2.116 RESID 30 (Y): C 175.000 175.000 174.460 0.540 RESID 30 (Y): CA 56.830 56.830 56.752 0.078 RESID 30 (Y): CB 42.140 42.140 42.358 -0.219 RESID 30 (Y): H 8.930 8.930 8.483 0.447 RESID 31 (E): N 128.090 128.090 126.457 1.633 RESID 31 (E): C 174.250 174.250 175.403 -1.153 RESID 31 (E): CA 54.630 54.630 55.825 -1.195 RESID 31 (E): CB 32.490 32.490 30.928 1.562 RESID 31 (E): H 8.170 8.170 7.652 0.518 RESID 32 (E): N 122.610 122.610 124.228 -1.618 RESID 32 (E): C 176.920 176.920 175.625 1.295 RESID 32 (E): CA 54.570 54.570 55.070 -0.500 RESID 32 (E): CB 30.770 30.770 33.577 -2.807 RESID 32 (E): H 9.120 9.120 8.550 0.570 RESID 33 (D): N 121.920 121.920 122.495 -0.575 RESID 33 (D): C 176.990 176.990 176.528 0.462 RESID 33 (D): CA 55.870 55.870 54.248 1.622 RESID 33 (D): CB 40.270 40.270 41.941 -1.671 RESID 33 (D): H 8.600 8.600 8.590 0.010 RESID 34 (N): N 115.300 115.300 117.190 -1.890 RESID 34 (N): C 174.280 174.280 176.144 -1.864 RESID 34 (N): CA 53.360 53.360 55.299 -1.939 RESID 34 (N): CB 37.950 37.950 38.688 -0.738 RESID 34 (N): H 8.420 8.420 8.559 -0.139 RESID 35 (S): N 112.970 112.970 113.624 -0.654 RESID 35 (S): CA 54.260 54.260 58.309 -4.049 RESID 35 (S): CB 64.920 64.920 63.355 1.565 RESID 35 (S): H 7.270 7.270 7.989 -0.719 RESID 36 (P): CA 63.360 63.360 62.039 1.321 RESID 36 (P): CB 31.470 31.470 32.945 -1.475 RESID 37 (L): N 123.000 123.000 122.166 0.834 RESID 37 (L): C 176.300 176.300 177.482 -1.182 RESID 37 (L): CA 53.840 53.840 54.400 -0.560 RESID 37 (L): CB 43.690 43.690 42.541 1.149 RESID 37 (L): H 7.910 7.910 8.304 -0.394 RESID 38 (G): N 117.320 117.320 108.929 8.391 RESID 38 (G): C 172.340 172.340 173.174 -0.834 RESID 38 (G): CA 44.430 44.430 44.205 0.225 RESID 38 (G): H 9.110 9.110 7.972 1.138 RESID 39 (V): N 116.550 116.550 121.230 -4.680 RESID 39 (V): C 171.720 171.720 174.631 -2.911 RESID 39 (V): CA 59.000 59.000 60.828 -1.828 RESID 39 (V): CB 35.610 35.610 33.185 2.425 RESID 39 (V): H 7.980 7.980 7.944 0.036 RESID 40 (I): N 125.640 125.640 127.048 -1.408 RESID 40 (I): C 171.600 171.600 174.327 -2.727 RESID 40 (I): CA 58.540 58.540 58.362 0.178 RESID 40 (I): CB 44.130 44.130 42.209 1.921 RESID 40 (I): H 9.160 9.160 8.272 0.888 RESID 41 (G): N 111.830 111.830 114.240 -2.410 RESID 41 (G): C 172.000 172.000 171.869 0.131 RESID 41 (G): CA 43.150 43.150 44.593 -1.443 RESID 41 (G): H 8.930 8.930 8.802 0.128 RESID 42 (S): N 116.940 116.940 116.630 0.310 RESID 42 (S): C 172.100 172.100 172.999 -0.899 RESID 42 (S): CA 56.220 56.220 56.345 -0.125 RESID 42 (S): CB 62.920 62.920 66.962 -4.042 RESID 42 (S): H 9.190 9.190 8.525 0.665 RESID 43 (F): N 129.230 129.230 116.682 12.548 RESID 43 (F): C 172.920 172.920 174.252 -1.332 RESID 43 (F): CA 55.960 55.960 55.419 0.541 RESID 43 (F): CB 42.430 42.430 42.053 0.377 RESID 43 (F): H 9.300 9.300 7.829 1.471 RESID 44 (T): N 126.530 126.530 117.186 9.344 RESID 44 (T): C 171.340 171.340 173.269 -1.929 RESID 44 (T): CA 60.410 60.410 60.970 -0.560 RESID 44 (T): CB 70.220 70.220 71.552 -1.332 RESID 44 (T): H 8.820 8.820 8.187 0.633 RESID 45 (Y): N 125.840 125.840 125.437 0.403 RESID 45 (Y): C 174.000 174.000 175.740 -1.740 RESID 45 (Y): CA 55.670 55.670 56.610 -0.940 RESID 45 (Y): CB 41.000 41.000 41.678 -0.679 RESID 45 (Y): H 8.210 8.210 8.558 -0.348 RESID 46 (T): N 117.670 117.670 120.692 -3.022 RESID 46 (T): C 171.910 171.910 174.405 -2.495 RESID 46 (T): CA 58.720 58.720 61.180 -2.460 RESID 46 (T): CB 71.710 71.710 70.682 1.028 RESID 46 (T): H 8.550 8.550 8.757 -0.207 RESID 47 (E): N 112.160 112.160 123.182 -11.022 RESID 47 (E): CA 54.580 54.580 54.871 -0.291 RESID 47 (E): CB 32.670 32.670 34.432 -1.762 RESID 47 (E): H 8.170 8.170 9.027 -0.857 RESID 49 (S): CA 58.210 58.210 60.504 -2.294 RESID 49 (S): CB 64.070 64.070 62.456 1.613 RESID 49 (S): H 174.130 174.130 9.046 165.084 RESID 50 (R): N 124.000 124.000 123.275 0.725 RESID 50 (R): C 176.270 176.270 174.161 2.109 RESID 50 (R): CA 55.960 55.960 57.144 -1.184 RESID 50 (R): CB 30.980 30.980 29.283 1.697 RESID 50 (R): H 8.600 8.600 8.404 0.196 RESID 51 (T): N 115.720 115.720 114.856 0.864 RESID 51 (T): C 174.400 174.400 174.027 0.373 RESID 51 (T): CA 61.820 61.820 61.851 -0.031 RESID 51 (T): H 8.240 8.240 7.962 0.278 RESID 52 (A): CA 52.000 52.000 52.643 -0.643 RESID 52 (A): CB 18.800 18.800 18.222 0.578 RESID 52 (A): H 175.230 175.230 8.534 166.696 RESID 53 (S): N 113.990 113.990 118.671 -4.681 RESID 53 (S): C 175.360 175.360 175.591 -0.231 RESID 53 (S): CA 58.350 58.350 57.647 0.703 RESID 53 (S): CB 62.930 62.930 65.218 -2.288 RESID 53 (S): H 8.000 8.000 7.975 0.025 RESID 54 (S): N 113.510 113.510 121.973 -8.463 RESID 54 (S): C 173.880 173.880 175.652 -1.772 RESID 54 (S): CA 58.500 58.500 60.240 -1.740 RESID 54 (S): CB 62.960 62.960 63.106 -0.146 RESID 54 (S): H 8.050 8.050 8.833 -0.783 RESID 55 (G): N 112.640 112.640 107.755 4.885 RESID 55 (G): CA 44.200 44.200 44.627 -0.427 RESID 55 (G): H 8.140 8.140 7.426 0.714 RESID 56 (D): CA 54.100 54.100 54.815 -0.715 RESID 56 (D): CB 41.000 41.000 38.458 2.542 RESID 56 (D): H 175.600 175.600 7.628 167.972 RESID 57 (Y): N 121.140 121.140 115.902 5.238 RESID 57 (Y): CA 57.280 57.280 61.064 -3.784 RESID 57 (Y): CB 38.400 38.400 38.268 0.132 RESID 57 (Y): H 8.150 8.150 8.401 -0.251 RESID 59 (K): CA 55.410 55.410 57.144 -1.734 RESID 59 (K): CB 34.220 34.220 34.352 -0.132 RESID 60 (N): N 122.740 122.740 118.106 4.634 RESID 60 (N): C 175.260 175.260 174.724 0.536 RESID 60 (N): CA 52.200 52.200 52.820 -0.620 RESID 60 (N): CB 40.230 40.230 40.029 0.201 RESID 60 (N): H 8.360 8.360 8.220 0.140 RESID 61 (Q): N 120.450 120.450 120.926 -0.476 RESID 61 (Q): C 172.500 172.500 173.895 -1.395 RESID 61 (Q): CA 54.740 54.740 54.501 0.239 RESID 61 (Q): CB 34.840 34.840 33.344 1.496 RESID 61 (Q): H 8.530 8.530 8.153 0.377 RESID 62 (Y): N 123.620 123.620 119.405 4.215 RESID 62 (Y): C 171.430 171.430 174.726 -3.296 RESID 62 (Y): CA 56.840 56.840 55.978 0.862 RESID 62 (Y): CB 39.930 39.930 41.874 -1.944 RESID 62 (Y): H 8.610 8.610 8.536 0.074 RESID 63 (Y): N 123.920 123.920 122.931 0.989 RESID 63 (Y): C 174.280 174.280 173.640 0.640 RESID 63 (Y): CA 54.580 54.580 55.557 -0.977 RESID 63 (Y): CB 41.320 41.320 42.542 -1.222 RESID 63 (Y): H 8.400 8.400 8.335 0.065 RESID 64 (G): N 107.510 107.510 113.013 -5.503 RESID 64 (G): C 174.090 174.090 171.500 2.590 RESID 64 (G): CA 44.570 44.570 43.859 0.711 RESID 64 (G): H 8.760 8.760 7.790 0.970 RESID 65 (I): N 128.470 128.470 122.962 5.508 RESID 65 (I): C 174.350 174.350 174.839 -0.489 RESID 65 (I): CA 59.960 59.960 59.753 0.207 RESID 65 (I): CB 39.740 39.740 41.296 -1.556 RESID 65 (I): H 8.900 8.900 8.213 0.687 RESID 66 (T): N 115.890 115.890 118.499 -2.609 RESID 66 (T): C 172.600 172.600 173.159 -0.559 RESID 66 (T): CA 58.670 58.670 59.192 -0.522 RESID 66 (T): CB 73.100 73.100 71.590 1.510 RESID 66 (T): H 8.900 8.900 8.626 0.274 RESID 67 (A): N 119.730 119.730 122.743 -3.013 RESID 67 (A): C 176.670 176.670 175.438 1.232 RESID 67 (A): CA 51.500 51.500 50.611 0.889 RESID 67 (A): CB 22.060 22.060 22.613 -0.553 RESID 67 (A): H 9.370 9.370 8.479 0.891 RESID 68 (G): N 104.240 104.240 106.599 -2.359 RESID 68 (G): CA 45.920 45.920 43.978 1.942 RESID 68 (G): H 8.900 8.900 8.285 0.615 RESID 69 (P): CA 61.040 61.040 61.096 -0.056 RESID 69 (P): CB 32.690 32.690 32.511 0.179 RESID 70 (A): N 120.220 120.220 126.790 -6.570 RESID 70 (A): C 175.590 175.590 175.927 -0.337 RESID 70 (A): CA 49.490 49.490 50.612 -1.122 RESID 70 (A): CB 20.980 20.980 20.294 0.686 RESID 70 (A): H 7.870 7.870 8.516 -0.646 RESID 71 (Y): N 126.080 126.080 122.444 3.636 RESID 71 (Y): C 174.090 174.090 175.167 -1.077 RESID 71 (Y): CA 56.120 56.120 56.976 -0.856 RESID 71 (Y): CB 41.920 41.920 41.470 0.450 RESID 71 (Y): H 9.780 9.780 8.321 1.459 RESID 72 (R): N 131.410 131.410 124.341 7.069 RESID 72 (R): C 174.160 174.160 174.990 -0.830 RESID 72 (R): CA 56.020 56.020 55.418 0.602 RESID 72 (R): CB 29.620 29.620 30.854 -1.234 RESID 72 (R): H 8.770 8.770 8.585 0.185 RESID 73 (I): N 129.550 129.550 125.223 4.327 RESID 73 (I): C 175.730 175.730 176.499 -0.769 RESID 73 (I): CA 62.950 62.950 59.070 3.880 RESID 73 (I): CB 38.510 38.510 38.009 0.501 RESID 73 (I): H 8.400 8.400 7.947 0.453 RESID 74 (N): N 114.870 114.870 125.652 -10.782 RESID 74 (N): C 174.860 174.860 175.281 -0.421 RESID 74 (N): CA 51.830 51.830 55.046 -3.216 RESID 74 (N): CB 36.840 36.840 38.782 -1.942 RESID 74 (N): H 7.920 7.920 8.729 -0.809 RESID 75 (D): N 113.980 113.980 119.302 -5.322 RESID 75 (D): C 175.820 175.820 177.645 -1.825 RESID 75 (D): CA 56.920 56.920 53.653 3.267 RESID 75 (D): CB 40.230 40.230 41.185 -0.955 RESID 75 (D): H 8.320 8.320 7.960 0.360 RESID 76 (W): N 113.600 113.600 118.580 -4.980 RESID 76 (W): C 176.310 176.310 174.795 1.515 RESID 76 (W): CA 55.410 55.410 56.130 -0.720 RESID 76 (W): CB 31.160 31.160 27.444 3.716 RESID 76 (W): H 7.970 7.970 8.663 -0.693 RESID 77 (A): N 125.520 125.520 122.492 3.028 RESID 77 (A): C 175.620 175.620 176.846 -1.226 RESID 77 (A): CA 52.070 52.070 51.159 0.911 RESID 77 (A): CB 21.140 21.140 18.758 2.382 RESID 77 (A): H 7.740 7.740 7.471 0.269 RESID 78 (S): N 114.140 114.140 116.282 -2.142 RESID 78 (S): C 170.060 170.060 173.256 -3.196 RESID 78 (S): CA 57.250 57.250 59.209 -1.959 RESID 78 (S): CB 65.320 65.320 64.437 0.883 RESID 78 (S): H 8.100 8.100 7.710 0.390 RESID 79 (I): N 120.650 120.650 125.464 -4.814 RESID 79 (I): C 172.470 172.470 173.556 -1.086 RESID 79 (I): CA 58.450 58.450 59.492 -1.042 RESID 79 (I): CB 42.100 42.100 41.825 0.275 RESID 79 (I): H 8.960 8.960 7.872 1.088 RESID 80 (Y): N 120.580 120.580 127.896 -7.316 RESID 80 (Y): C 173.000 173.000 175.164 -2.164 RESID 80 (Y): CA 55.980 55.980 55.826 0.154 RESID 80 (Y): CB 41.030 41.030 41.560 -0.530 RESID 80 (Y): H 8.360 8.360 8.737 -0.377 RESID 81 (G): N 106.140 106.140 109.597 -3.457 RESID 81 (G): C 170.920 170.920 172.022 -1.102 RESID 81 (G): CA 44.000 44.000 43.801 0.199 RESID 81 (G): H 8.050 8.050 8.258 -0.208 RESID 82 (V): N 111.380 111.380 117.709 -6.329 RESID 82 (V): C 174.370 174.370 173.281 1.089 RESID 82 (V): CA 58.180 58.180 59.352 -1.172 RESID 82 (V): CB 35.440 35.440 35.558 -0.118 RESID 82 (V): H 8.490 8.490 8.122 0.368 RESID 83 (V): N 113.660 113.660 122.104 -8.444 RESID 83 (V): C 174.680 174.680 174.379 0.301 RESID 83 (V): CA 59.090 59.090 59.626 -0.536 RESID 83 (V): CB 36.020 36.020 36.281 -0.261 RESID 83 (V): H 8.970 8.970 8.248 0.722 RESID 84 (G): N 108.310 108.310 114.089 -5.779 RESID 84 (G): C 171.440 171.440 172.143 -0.703 RESID 84 (G): CA 46.770 46.770 44.532 2.238 RESID 84 (G): H 8.480 8.480 8.833 -0.353 RESID 85 (V): N 122.520 122.520 119.497 3.023 RESID 85 (V): C 172.560 172.560 175.087 -2.527 RESID 85 (V): CA 59.170 59.170 60.465 -1.295 RESID 85 (V): CB 35.810 35.810 33.785 2.025 RESID 85 (V): H 8.920 8.920 8.145 0.775 RESID 86 (G): N 113.360 113.360 114.896 -1.536 RESID 86 (G): C 172.210 172.210 171.986 0.224 RESID 86 (G): CA 43.280 43.280 43.864 -0.584 RESID 86 (G): H 8.880 8.880 8.690 0.190 RESID 87 (Y): N 123.830 123.830 119.502 4.328 RESID 87 (Y): C 174.030 174.030 173.703 0.327 RESID 87 (Y): CA 55.930 55.930 54.968 0.962 RESID 87 (Y): CB 42.030 42.030 41.483 0.547 RESID 87 (Y): H 9.310 9.310 8.615 0.695 RESID 88 (G): N 112.300 112.300 107.295 5.005 RESID 88 (G): C 170.620 170.620 172.018 -1.398 RESID 88 (G): CA 44.400 44.400 43.798 0.602 RESID 88 (G): H 8.000 8.000 8.309 -0.309 RESID 89 (K): N 122.410 122.410 121.476 0.934 RESID 89 (K): CA 54.480 54.480 54.149 0.331 RESID 89 (K): H 8.230 8.230 8.103 0.127 RESID 90 (F): C 175.190 175.190 174.877 0.313 RESID 90 (F): CA 55.030 55.030 56.752 -1.722 RESID 90 (F): CB 40.510 40.510 41.151 -0.641 RESID 91 (Q): N 122.380 122.380 127.489 -5.109 RESID 91 (Q): CA 55.330 55.330 54.865 0.465 RESID 91 (Q): CB 29.700 29.700 30.756 -1.056 RESID 91 (Q): H 8.370 8.370 7.565 0.805 RESID 94 (E): N 175.780 175.780 122.860 52.920 RESID 94 (E): CA 57.030 57.030 58.544 -1.514 RESID 94 (E): CB 29.460 29.460 30.117 -0.657 RESID 95 (Y): N 120.240 120.240 115.949 4.291 RESID 95 (Y): CA 55.290 55.290 55.796 -0.506 RESID 95 (Y): CB 37.730 37.730 40.896 -3.166 RESID 95 (Y): H 7.830 7.830 7.785 0.045 RESID 97 (T): CA 62.210 62.210 60.771 1.439 RESID 97 (T): H 174.320 174.320 7.968 166.352 RESID 98 (Y): N 122.540 122.540 122.768 -0.228 RESID 98 (Y): C 175.000 175.000 176.129 -1.129 RESID 98 (Y): CA 57.530 57.530 59.994 -2.464 RESID 98 (Y): CB 38.350 38.350 38.880 -0.530 RESID 98 (Y): H 8.040 8.040 8.605 -0.565 RESID 101 (D): CA 54.020 54.020 55.244 -1.224 RESID 101 (D): CB 39.700 39.700 41.244 -1.544 RESID 101 (D): H 176.040 176.040 8.396 167.644 RESID 102 (T): N 117.650 117.650 111.329 6.321 RESID 102 (T): C 173.840 173.840 173.277 0.563 RESID 102 (T): CA 61.590 61.590 63.001 -1.411 RESID 102 (T): CB 69.970 69.970 69.403 0.567 RESID 102 (T): H 8.520 8.520 6.936 1.584 RESID 103 (S): N 119.470 119.470 117.193 2.277 RESID 103 (S): C 173.580 173.580 173.288 0.292 RESID 103 (S): CA 57.310 57.310 58.035 -0.725 RESID 103 (S): H 8.240 8.240 8.430 -0.190 RESID 104 (D): N 122.250 122.250 127.454 -5.204 RESID 104 (D): C 173.100 173.100 174.459 -1.359 RESID 104 (D): CA 53.600 53.600 53.426 0.174 RESID 104 (D): CB 44.060 44.060 44.050 0.010 RESID 104 (D): H 8.270 8.270 8.008 0.262 RESID 105 (Y): N 116.040 116.040 119.819 -3.779 RESID 105 (Y): C 175.860 175.860 176.940 -1.080 RESID 105 (Y): CA 55.550 55.550 56.721 -1.171 RESID 105 (Y): CB 41.630 41.630 41.472 0.158 RESID 105 (Y): H 8.560 8.560 8.535 0.025 RESID 106 (G): N 108.500 108.500 108.157 0.343 RESID 106 (G): C 172.030 172.030 171.566 0.464 RESID 106 (G): CA 44.490 44.490 44.317 0.173 RESID 106 (G): H 9.190 9.190 8.868 0.322 RESID 107 (F): N 121.420 121.420 118.999 2.421 RESID 107 (F): C 175.430 175.430 175.468 -0.038 RESID 107 (F): CA 57.540 57.540 57.104 0.436 RESID 107 (F): CB 40.200 40.200 41.283 -1.083 RESID 107 (F): H 8.860 8.860 8.651 0.209 RESID 108 (S): N 123.250 123.250 118.671 4.579 RESID 108 (S): C 171.430 171.430 172.804 -1.374 RESID 108 (S): CA 56.100 56.100 57.116 -1.016 RESID 108 (S): CB 65.720 65.720 65.662 0.058 RESID 108 (S): H 8.110 8.110 8.696 -0.586 RESID 109 (Y): N 117.840 117.840 125.423 -7.583 RESID 109 (Y): C 173.560 173.560 173.590 -0.030 RESID 109 (Y): CA 55.320 55.320 56.586 -1.266 RESID 109 (Y): CB 39.560 39.560 43.016 -3.456 RESID 109 (Y): H 8.480 8.480 8.380 0.100 RESID 110 (G): N 106.400 106.400 109.729 -3.329 RESID 110 (G): C 171.350 171.350 170.873 0.477 RESID 110 (G): CA 46.160 46.160 44.317 1.843 RESID 110 (G): H 8.980 8.980 7.681 1.299 RESID 111 (A): N 119.140 119.140 119.618 -0.478 RESID 111 (A): C 174.640 174.640 174.990 -0.350 RESID 111 (A): CA 50.970 50.970 50.622 0.348 RESID 111 (A): CB 22.150 22.150 22.707 -0.557 RESID 111 (A): H 8.390 8.390 7.503 0.887 RESID 112 (G): N 106.070 106.070 107.049 -0.979 RESID 112 (G): C 169.770 169.770 172.034 -2.264 RESID 112 (G): CA 45.270 45.270 44.578 0.692 RESID 112 (G): H 7.820 7.820 8.321 -0.501 RESID 113 (L): N 116.370 116.370 119.853 -3.483 RESID 113 (L): C 175.090 175.090 175.641 -0.551 RESID 113 (L): CA 52.690 52.690 53.124 -0.434 RESID 113 (L): CB 46.560 46.560 46.215 0.345 RESID 113 (L): H 8.930 8.930 8.618 0.312 RESID 114 (Q): N 115.860 115.860 120.541 -4.681 RESID 114 (Q): C 176.910 176.910 174.546 2.364 RESID 114 (Q): CA 53.730 53.730 54.401 -0.671 RESID 114 (Q): CB 33.290 33.290 33.060 0.230 RESID 114 (Q): H 7.860 7.860 8.380 -0.520 RESID 115 (F): N 126.580 126.580 127.570 -0.990 RESID 115 (F): C 175.740 175.740 173.076 2.664 RESID 115 (F): CA 55.200 55.200 57.015 -1.815 RESID 115 (F): CB 43.370 43.370 41.853 1.517 RESID 115 (F): H 9.750 9.750 8.951 0.799 RESID 116 (N): N 119.920 119.920 126.396 -6.476 RESID 116 (N): CA 51.200 51.200 49.598 1.602 RESID 116 (N): CB 40.650 40.650 40.998 -0.348 RESID 116 (N): H 9.450 9.450 8.349 1.101 RESID 117 (P): CA 63.700 63.700 61.623 2.077 RESID 118 (M): N 110.530 110.530 118.628 -8.098 RESID 118 (M): C 176.130 176.130 176.752 -0.622 RESID 118 (M): CA 53.980 53.980 56.815 -2.835 RESID 118 (M): CB 36.310 36.310 32.682 3.628 RESID 118 (M): H 7.310 7.310 8.354 -1.044 RESID 119 (E): N 120.320 120.320 117.284 3.036 RESID 119 (E): C 176.810 176.810 177.506 -0.696 RESID 119 (E): CA 59.600 59.600 57.518 2.082 RESID 119 (E): CB 29.150 29.150 29.100 0.050 RESID 119 (E): H 9.120 9.120 8.848 0.272 RESID 120 (N): N 112.490 112.490 118.823 -6.333 RESID 120 (N): C 174.080 174.080 176.165 -2.085 RESID 120 (N): CA 53.400 53.400 55.148 -1.748 RESID 120 (N): CB 38.830 38.830 38.073 0.757 RESID 120 (N): H 8.430 8.430 8.684 -0.254 RESID 121 (V): N 117.760 117.760 118.085 -0.325 RESID 121 (V): C 174.750 174.750 175.406 -0.656 RESID 121 (V): CA 60.690 60.690 62.667 -1.978 RESID 121 (V): CB 34.900 34.900 29.888 5.012 RESID 121 (V): H 7.500 7.500 7.292 0.208 RESID 122 (A): N 127.190 127.190 123.471 3.719 RESID 122 (A): C 175.140 175.140 175.481 -0.341 RESID 122 (A): CA 49.390 49.390 50.845 -1.455 RESID 122 (A): CB 22.820 22.820 22.160 0.660 RESID 122 (A): H 8.230 8.230 7.337 0.893 RESID 123 (L): N 120.270 120.270 122.236 -1.966 RESID 123 (L): C 174.310 174.310 175.550 -1.240 RESID 123 (L): CA 53.660 53.660 53.509 0.151 RESID 123 (L): CB 44.510 44.510 46.325 -1.815 RESID 123 (L): H 8.910 8.910 8.629 0.281 RESID 124 (D): N 127.350 127.350 120.294 7.056 RESID 124 (D): C 171.830 171.830 174.371 -2.541 RESID 124 (D): CA 53.820 53.820 53.238 0.582 RESID 124 (D): CB 47.490 47.490 45.183 2.307 RESID 124 (D): H 8.580 8.580 8.577 0.003 RESID 125 (F): N 123.390 123.390 126.897 -3.507 RESID 125 (F): C 174.130 174.130 173.362 0.768 RESID 125 (F): CA 55.660 55.660 56.326 -0.666 RESID 125 (F): CB 42.700 42.700 43.240 -0.540 RESID 125 (F): H 8.670 8.670 8.457 0.213 RESID 126 (S): N 118.680 118.680 121.800 -3.120 RESID 126 (S): C 169.980 169.980 172.114 -2.134 RESID 126 (S): CA 58.120 58.120 56.588 1.532 RESID 126 (S): CB 66.950 66.950 65.990 0.960 RESID 126 (S): H 9.390 9.390 8.053 1.337 RESID 127 (Y): N 119.080 119.080 120.437 -1.357 RESID 127 (Y): C 174.390 174.390 173.633 0.757 RESID 127 (Y): CA 55.440 55.440 55.035 0.405 RESID 127 (Y): CB 43.100 43.100 41.298 1.802 RESID 127 (Y): H 8.610 8.610 8.405 0.205 RESID 128 (E): N 130.070 130.070 121.016 9.054 RESID 128 (E): C 172.590 172.590 174.593 -2.003 RESID 128 (E): CA 54.130 54.130 54.520 -0.390 RESID 128 (E): CB 33.500 33.500 34.264 -0.764 RESID 128 (E): H 8.510 8.510 8.621 -0.111 RESID 129 (Q): N 128.670 128.670 123.479 5.191 RESID 129 (Q): C 173.690 173.690 174.427 -0.737 RESID 129 (Q): CA 53.210 53.210 53.861 -0.651 RESID 129 (Q): CB 31.050 31.050 33.151 -2.102 RESID 129 (Q): H 9.330 9.330 8.892 0.438 RESID 130 (S): N 118.630 118.630 120.182 -1.552 RESID 130 (S): C 174.210 174.210 174.434 -0.224 RESID 130 (S): CA 56.450 56.450 56.932 -0.482 RESID 130 (S): CB 66.260 66.260 65.537 0.724 RESID 130 (S): H 8.580 8.580 8.247 0.333 RESID 131 (R): N 126.850 126.850 124.364 2.486 RESID 131 (R): C 174.740 174.740 176.067 -1.327 RESID 131 (R): CA 55.340 55.340 55.675 -0.335 RESID 131 (R): CB 30.910 30.910 31.929 -1.019 RESID 131 (R): H 7.690 7.690 8.622 -0.932 RESID 132 (I): N 129.470 129.470 126.675 2.795 RESID 132 (I): C 175.500 175.500 176.232 -0.732 RESID 132 (I): CA 58.890 58.890 61.640 -2.750 RESID 132 (I): CB 38.320 38.320 37.270 1.050 RESID 132 (I): H 8.730 8.730 8.722 0.008 RESID 133 (R): N 127.220 127.220 128.335 -1.115 RESID 133 (R): CA 58.110 58.110 55.454 2.656 RESID 133 (R): CB 27.320 27.320 30.947 -3.627 RESID 133 (R): H 9.400 9.400 8.132 1.268 RESID 134 (S): C 173.290 173.290 173.343 -0.053 RESID 134 (S): CA 58.490 58.490 60.321 -1.831 RESID 134 (S): CB 62.860 62.860 63.126 -0.266 RESID 135 (V): N 124.810 124.810 120.391 4.419 RESID 135 (V): C 174.650 174.650 174.562 0.088 RESID 135 (V): CA 61.870 61.870 61.893 -0.023 RESID 135 (V): CB 32.060 32.060 34.375 -2.315 RESID 135 (V): H 8.270 8.270 7.444 0.826 RESID 136 (D): N 127.750 127.750 125.238 2.512 RESID 136 (D): C 175.130 175.130 175.217 -0.087 RESID 136 (D): CA 54.220 54.220 52.546 1.674 RESID 136 (D): CB 41.750 41.750 43.195 -1.445 RESID 136 (D): H 8.010 8.010 8.368 -0.358 RESID 137 (V): N 124.520 124.520 123.021 1.499 RESID 137 (V): C 174.690 174.690 175.094 -0.404 RESID 137 (V): CA 60.450 60.450 60.264 0.186 RESID 137 (V): CB 32.800 32.800 33.584 -0.784 RESID 137 (V): H 8.720 8.720 8.002 0.718 RESID 138 (G): N 116.920 116.920 113.710 3.210 RESID 138 (G): C 172.930 172.930 172.465 0.465 RESID 138 (G): CA 44.480 44.480 44.071 0.409 RESID 138 (G): H 8.240 8.240 8.607 -0.367 RESID 139 (T): N 125.070 125.070 121.323 3.747 RESID 139 (T): C 171.920 171.920 173.263 -1.343 RESID 139 (T): CA 60.890 60.890 60.900 -0.010 RESID 139 (T): CB 70.290 70.290 71.327 -1.037 RESID 139 (T): H 8.710 8.710 8.094 0.616 RESID 140 (W): N 125.840 125.840 126.239 -0.399 RESID 140 (W): C 175.070 175.070 174.869 0.201 RESID 140 (W): CA 55.130 55.130 56.079 -0.949 RESID 140 (W): CB 32.100 32.100 32.439 -0.339 RESID 140 (W): H 8.330 8.330 8.533 -0.203 RESID 141 (I): N 123.240 123.240 121.986 1.254 RESID 141 (I): C 174.870 174.870 174.148 0.722 RESID 141 (I): CA 60.390 60.390 59.739 0.651 RESID 141 (I): CB 40.630 40.630 41.634 -1.004 RESID 141 (I): H 8.980 8.980 8.672 0.308 RESID 142 (A): N 127.680 127.680 128.865 -1.185 RESID 142 (A): C 175.700 175.700 176.016 -0.316 RESID 142 (A): CA 50.530 50.530 50.242 0.288 RESID 142 (A): CB 22.210 22.210 22.326 -0.116 RESID 142 (A): H 8.350 8.350 8.487 -0.137 RESID 143 (G): N 109.030 109.030 110.400 -1.370 RESID 143 (G): C 172.090 172.090 171.458 0.632 RESID 143 (G): CA 45.430 45.430 44.199 1.231 RESID 143 (G): H 9.520 9.520 8.464 1.056 RESID 144 (V): N 114.110 114.110 120.791 -6.681 RESID 144 (V): C 174.010 174.010 174.187 -0.177 RESID 144 (V): CA 58.270 58.270 59.339 -1.069 RESID 144 (V): CB 35.490 35.490 35.904 -0.413 RESID 144 (V): H 8.750 8.750 8.515 0.235 RESID 145 (G): N 107.360 107.360 114.533 -7.173 RESID 145 (G): C 171.210 171.210 171.718 -0.508 RESID 145 (G): CA 46.770 46.770 44.931 1.839 RESID 145 (G): H 8.590 8.590 8.518 0.072 RESID 146 (Y): N 121.960 121.960 115.199 6.761 RESID 146 (Y): C 172.440 172.440 173.564 -1.124 RESID 146 (Y): CA 55.250 55.250 55.028 0.222 RESID 146 (Y): CB 44.270 44.270 41.176 3.094 RESID 146 (Y): H 8.370 8.370 7.908 0.462 RESID 147 (R): N 129.590 129.590 120.267 9.323 RESID 147 (R): C 173.850 173.850 175.997 -2.147 RESID 147 (R): CA 53.360 53.360 54.606 -1.246 RESID 147 (R): CB 32.420 32.420 32.726 -0.306 RESID 147 (R): H 7.690 7.690 8.496 -0.806 N HA C CA CB H RESID 3 (S): 4.602 ----- 0.360 -0.044 0.069 0.574 RESID 4 (T): 2.075 ----- 2.204 0.734 -0.217 0.877 RESID 5 (V): 3.355 ----- 0.076 -0.695 -0.248 1.017 RESID 6 (T): -6.810 ----- -0.210 -2.513 -0.915 0.943 RESID 7 (G): -5.547 ----- 0.143 0.669 ----- 0.328 RESID 8 (G): -3.333 ----- 1.357 1.407 ----- 0.996 RESID 9 (Y): 0.358 ----- -0.955 0.757 -1.124 0.042 RESID 10 (A): -0.544 ----- -1.406 -0.871 0.053 -1.474 RESID 11 (Q): -3.839 ----- 0.443 -0.400 -0.621 -0.295 RESID 12 (S): 5.383 ----- -1.231 1.794 -1.038 0.695 RESID 13 (D): -0.724 ----- 0.109 -0.871 1.016 0.992 RESID 14 (A): 2.780 ----- -0.926 -1.697 -0.532 0.420 RESID 15 (Q): 0.362 ----- -0.199 2.398 -2.171 -0.177 RESID 16 (G): 2.982 ----- 0.057 -0.444 ----- -0.017 RESID 17 (Q): -0.065 ----- 0.860 -2.536 4.169 -0.675 RESID 18 (M): 3.686 ----- 0.840 2.422 0.587 0.590 RESID 19 (N): -0.267 ----- -0.075 0.033 -0.770 -0.409 RESID 20 (K): 2.311 ----- 0.314 -0.504 -1.910 0.049 RESID 21 (M): 3.031 ----- -0.059 1.415 -1.792 0.666 RESID 22 (G): 3.700 ----- 1.886 -0.036 ----- 0.054 RESID 23 (G): 11.413 ----- 0.014 2.311 ----- 0.549 RESID 24 (F): 0.436 ----- -3.172 -1.955 2.009 0.748 RESID 25 (N): -2.036 ----- -1.594 -1.139 4.910 -0.021 RESID 26 (L): 1.564 ----- 1.163 0.208 1.408 1.641 RESID 27 (K): -5.217 ----- -0.028 1.783 1.538 0.565 RESID 28 (Y): -2.919 ----- -0.898 -0.563 -0.870 -0.386 RESID 29 (R): 2.077 ----- -0.968 -1.024 -1.099 0.895 RESID 30 (Y): 2.116 ----- 0.540 0.078 -0.219 0.447 RESID 31 (E): 1.633 ----- -1.153 -1.195 1.562 0.518 RESID 32 (E): -1.618 ----- 1.295 -0.500 -2.807 0.570 RESID 33 (D): -0.575 ----- 0.462 1.622 -1.671 0.010 RESID 34 (N): -1.890 ----- -1.864 -1.939 -0.738 -0.139 RESID 35 (S): -0.654 ----- ----- -4.049 1.565 -0.719 RESID 36 (P): ----- ----- ----- 1.321 -1.475 ----- RESID 37 (L): 0.834 ----- -1.182 -0.560 1.149 -0.394 RESID 38 (G): 8.391 ----- -0.834 0.225 ----- 1.138 RESID 39 (V): -4.680 ----- -2.911 -1.828 2.425 0.036 RESID 40 (I): -1.408 ----- -2.727 0.178 1.921 0.888 RESID 41 (G): -2.410 ----- 0.131 -1.443 ----- 0.128 RESID 42 (S): 0.310 ----- -0.899 -0.125 -4.042 0.665 RESID 43 (F): 12.548 ----- -1.332 0.541 0.377 1.471 RESID 44 (T): 9.344 ----- -1.929 -0.560 -1.332 0.633 RESID 45 (Y): 0.403 ----- -1.740 -0.940 -0.679 -0.348 RESID 46 (T): -3.022 ----- -2.495 -2.460 1.028 -0.207 RESID 47 (E): -11.022 ----- ----- -0.291 -1.762 -0.857 RESID 49 (S): ----- ----- ----- -2.294 1.613 165.084 RESID 50 (R): 0.725 ----- 2.109 -1.184 1.697 0.196 RESID 51 (T): 0.864 ----- 0.373 -0.031 ----- 0.278 RESID 52 (A): ----- ----- ----- -0.643 0.578 166.696 RESID 53 (S): -4.681 ----- -0.231 0.703 -2.288 0.025 RESID 54 (S): -8.463 ----- -1.772 -1.740 -0.146 -0.783 RESID 55 (G): 4.885 ----- ----- -0.427 ----- 0.714 RESID 56 (D): ----- ----- ----- -0.715 2.542 167.972 RESID 57 (Y): 5.238 ----- ----- -3.784 0.132 -0.251 RESID 59 (K): ----- ----- ----- -1.734 -0.132 ----- RESID 60 (N): 4.634 ----- 0.536 -0.620 0.201 0.140 RESID 61 (Q): -0.476 ----- -1.395 0.239 1.496 0.377 RESID 62 (Y): 4.215 ----- -3.296 0.862 -1.944 0.074 RESID 63 (Y): 0.989 ----- 0.640 -0.977 -1.222 0.065 RESID 64 (G): -5.503 ----- 2.590 0.711 ----- 0.970 RESID 65 (I): 5.508 ----- -0.489 0.207 -1.556 0.687 RESID 66 (T): -2.609 ----- -0.559 -0.522 1.510 0.274 RESID 67 (A): -3.013 ----- 1.232 0.889 -0.553 0.891 RESID 68 (G): -2.359 ----- ----- 1.942 ----- 0.615 RESID 69 (P): ----- ----- ----- -0.056 0.179 ----- RESID 70 (A): -6.570 ----- -0.337 -1.122 0.686 -0.646 RESID 71 (Y): 3.636 ----- -1.077 -0.856 0.450 1.459 RESID 72 (R): 7.069 ----- -0.830 0.602 -1.234 0.185 RESID 73 (I): 4.327 ----- -0.769 3.880 0.501 0.453 RESID 74 (N): -10.782 ----- -0.421 -3.216 -1.942 -0.809 RESID 75 (D): -5.322 ----- -1.825 3.267 -0.955 0.360 RESID 76 (W): -4.980 ----- 1.515 -0.720 3.716 -0.693 RESID 77 (A): 3.028 ----- -1.226 0.911 2.382 0.269 RESID 78 (S): -2.142 ----- -3.196 -1.959 0.883 0.390 RESID 79 (I): -4.814 ----- -1.086 -1.042 0.275 1.088 RESID 80 (Y): -7.316 ----- -2.164 0.154 -0.530 -0.377 RESID 81 (G): -3.457 ----- -1.102 0.199 ----- -0.208 RESID 82 (V): -6.329 ----- 1.089 -1.172 -0.118 0.368 RESID 83 (V): -8.444 ----- 0.301 -0.536 -0.261 0.722 RESID 84 (G): -5.779 ----- -0.703 2.238 ----- -0.353 RESID 85 (V): 3.023 ----- -2.527 -1.295 2.025 0.775 RESID 86 (G): -1.536 ----- 0.224 -0.584 ----- 0.190 RESID 87 (Y): 4.328 ----- 0.327 0.962 0.547 0.695 RESID 88 (G): 5.005 ----- -1.398 0.602 ----- -0.309 RESID 89 (K): 0.934 ----- ----- 0.331 ----- 0.127 RESID 90 (F): ----- ----- 0.313 -1.722 -0.641 ----- RESID 91 (Q): -5.109 ----- ----- 0.465 -1.056 0.805 RESID 94 (E): 52.920 ----- ----- -1.514 -0.657 ----- RESID 95 (Y): 4.291 ----- ----- -0.506 -3.166 0.045 RESID 97 (T): ----- ----- ----- 1.439 ----- 166.352 RESID 98 (Y): -0.228 ----- -1.129 -2.464 -0.530 -0.565 RESID 101 (D): ----- ----- ----- -1.224 -1.544 167.644 RESID 102 (T): 6.321 ----- 0.563 -1.411 0.567 1.584 RESID 103 (S): 2.277 ----- 0.292 -0.725 ----- -0.190 RESID 104 (D): -5.204 ----- -1.359 0.174 0.010 0.262 RESID 105 (Y): -3.779 ----- -1.080 -1.171 0.158 0.025 RESID 106 (G): 0.343 ----- 0.464 0.173 ----- 0.322 RESID 107 (F): 2.421 ----- -0.038 0.436 -1.083 0.209 RESID 108 (S): 4.579 ----- -1.374 -1.016 0.058 -0.586 RESID 109 (Y): -7.583 ----- -0.030 -1.266 -3.456 0.100 RESID 110 (G): -3.329 ----- 0.477 1.843 ----- 1.299 RESID 111 (A): -0.478 ----- -0.350 0.348 -0.557 0.887 RESID 112 (G): -0.979 ----- -2.264 0.692 ----- -0.501 RESID 113 (L): -3.483 ----- -0.551 -0.434 0.345 0.312 RESID 114 (Q): -4.681 ----- 2.364 -0.671 0.230 -0.520 RESID 115 (F): -0.990 ----- 2.664 -1.815 1.517 0.799 RESID 116 (N): -6.476 ----- ----- 1.602 -0.348 1.101 RESID 117 (P): ----- ----- ----- 2.077 ----- ----- RESID 118 (M): -8.098 ----- -0.622 -2.835 3.628 -1.044 RESID 119 (E): 3.036 ----- -0.696 2.082 0.050 0.272 RESID 120 (N): -6.333 ----- -2.085 -1.748 0.757 -0.254 RESID 121 (V): -0.325 ----- -0.656 -1.978 5.012 0.208 RESID 122 (A): 3.719 ----- -0.341 -1.455 0.660 0.893 RESID 123 (L): -1.966 ----- -1.240 0.151 -1.815 0.281 RESID 124 (D): 7.056 ----- -2.541 0.582 2.307 0.003 RESID 125 (F): -3.507 ----- 0.768 -0.666 -0.540 0.213 RESID 126 (S): -3.120 ----- -2.134 1.532 0.960 1.337 RESID 127 (Y): -1.357 ----- 0.757 0.405 1.802 0.205 RESID 128 (E): 9.054 ----- -2.003 -0.390 -0.764 -0.111 RESID 129 (Q): 5.191 ----- -0.737 -0.651 -2.102 0.438 RESID 130 (S): -1.552 ----- -0.224 -0.482 0.724 0.333 RESID 131 (R): 2.486 ----- -1.327 -0.335 -1.019 -0.932 RESID 132 (I): 2.795 ----- -0.732 -2.750 1.050 0.008 RESID 133 (R): -1.115 ----- ----- 2.656 -3.627 1.268 RESID 134 (S): ----- ----- -0.053 -1.831 -0.266 ----- RESID 135 (V): 4.419 ----- 0.088 -0.023 -2.315 0.826 RESID 136 (D): 2.512 ----- -0.087 1.674 -1.445 -0.358 RESID 137 (V): 1.499 ----- -0.404 0.186 -0.784 0.718 RESID 138 (G): 3.210 ----- 0.465 0.409 ----- -0.367 RESID 139 (T): 3.747 ----- -1.343 -0.010 -1.037 0.616 RESID 140 (W): -0.399 ----- 0.201 -0.949 -0.339 -0.203 RESID 141 (I): 1.254 ----- 0.722 0.651 -1.004 0.308 RESID 142 (A): -1.185 ----- -0.316 0.288 -0.116 -0.137 RESID 143 (G): -1.370 ----- 0.632 1.231 ----- 1.056 RESID 144 (V): -6.681 ----- -0.177 -1.069 -0.413 0.235 RESID 145 (G): -7.173 ----- -0.508 1.839 ----- 0.072 RESID 146 (Y): 6.761 ----- -1.124 0.222 3.094 0.462 RESID 147 (R): 9.323 ----- -2.147 -1.246 -0.306 -0.806 DATA CS_STAT_INFO N RMS: 6.552 ppm Count: 128 Average Difference: -0.319 +/- 6.570 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 119 Average Difference: 0.441 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 139 Average Difference: 0.228 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.650 ppm Count: 114 Average Difference: 0.002 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 32.460 ppm Count: 132 Average Difference: -6.561 +/- 31.912 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 117.764 -3.484 RESID 2 (T): C 173.570 173.570 173.035 0.535 RESID 2 (T): CA 61.040 61.040 62.105 -1.065 RESID 2 (T): CB 71.930 71.930 70.422 1.508 RESID 2 (T): H 8.490 8.490 8.307 0.183 RESID 3 (S): N 122.430 122.430 118.705 3.725 RESID 3 (S): C 172.590 172.590 172.533 0.057 RESID 3 (S): CA 56.760 56.760 57.109 -0.349 RESID 3 (S): CB 65.480 65.480 65.933 -0.453 RESID 3 (S): H 9.000 9.000 8.574 0.426 RESID 4 (T): N 117.240 117.240 115.403 1.837 RESID 4 (T): C 174.640 174.640 172.202 2.438 RESID 4 (T): CA 61.390 61.390 60.545 0.845 RESID 4 (T): CB 70.680 70.680 71.617 -0.937 RESID 4 (T): H 8.610 8.610 8.160 0.450 RESID 5 (V): N 129.440 129.440 125.112 4.328 RESID 5 (V): C 174.770 174.770 173.560 1.210 RESID 5 (V): CA 59.760 59.760 59.002 0.758 RESID 5 (V): CB 33.490 33.490 35.120 -1.631 RESID 5 (V): H 8.750 8.750 7.876 0.874 RESID 6 (T): N 116.430 116.430 124.344 -7.914 RESID 6 (T): C 172.930 172.930 173.051 -0.121 RESID 6 (T): CA 58.590 58.590 61.090 -2.500 RESID 6 (T): CB 70.930 70.930 71.870 -0.940 RESID 6 (T): H 8.890 8.890 8.072 0.818 RESID 7 (G): N 105.590 105.590 111.133 -5.543 RESID 7 (G): C 172.430 172.430 172.052 0.378 RESID 7 (G): CA 44.320 44.320 43.561 0.759 RESID 7 (G): H 8.760 8.760 8.367 0.393 RESID 8 (G): N 106.530 106.530 109.504 -2.974 RESID 8 (G): C 173.030 173.030 171.836 1.194 RESID 8 (G): CA 45.930 45.930 44.645 1.285 RESID 8 (G): H 9.100 9.100 7.989 1.111 RESID 9 (Y): N 121.730 121.730 118.645 3.085 RESID 9 (Y): C 172.390 172.390 174.329 -1.939 RESID 9 (Y): CA 56.840 56.840 56.310 0.530 RESID 9 (Y): CB 41.080 41.080 41.908 -0.828 RESID 9 (Y): H 8.410 8.410 8.219 0.191 RESID 10 (A): N 128.460 128.460 124.337 4.123 RESID 10 (A): C 174.020 174.020 176.127 -2.107 RESID 10 (A): CA 48.210 48.210 49.368 -1.158 RESID 10 (A): CB 22.220 22.220 22.185 0.035 RESID 10 (A): H 6.910 6.910 8.979 -2.070 RESID 11 (Q): N 118.830 118.830 121.907 -3.077 RESID 11 (Q): C 175.650 175.650 175.336 0.314 RESID 11 (Q): CA 53.830 53.830 53.225 0.605 RESID 11 (Q): CB 32.060 32.060 32.739 -0.679 RESID 11 (Q): H 8.100 8.100 8.306 -0.206 RESID 12 (S): N 124.200 124.200 118.659 5.541 RESID 12 (S): C 172.710 172.710 174.179 -1.469 RESID 12 (S): CA 57.190 57.190 56.182 1.008 RESID 12 (S): CB 64.180 64.180 65.905 -1.725 RESID 12 (S): H 9.160 9.160 8.693 0.467 RESID 13 (D): N 124.950 124.950 124.064 0.886 RESID 13 (D): C 174.860 174.860 174.874 -0.014 RESID 13 (D): CA 52.960 52.960 53.813 -0.853 RESID 13 (D): CB 42.920 42.920 42.525 0.395 RESID 13 (D): H 9.070 9.070 8.139 0.931 RESID 14 (A): N 128.730 128.730 126.943 1.787 RESID 14 (A): C 176.230 176.230 176.435 -0.205 RESID 14 (A): CA 49.810 49.810 51.269 -1.459 RESID 14 (A): CB 19.500 19.500 20.619 -1.119 RESID 14 (A): H 8.560 8.560 8.194 0.366 RESID 15 (Q): N 122.750 122.750 122.599 0.151 RESID 15 (Q): C 176.660 176.660 176.267 0.393 RESID 15 (Q): CA 57.120 57.120 54.875 2.245 RESID 15 (Q): CB 28.160 28.160 30.656 -2.496 RESID 15 (Q): H 8.340 8.340 8.501 -0.161 RESID 16 (G): N 112.800 112.800 110.497 2.303 RESID 16 (G): C 174.400 174.400 173.978 0.422 RESID 16 (G): CA 45.180 45.180 46.242 -1.062 RESID 16 (G): H 8.650 8.650 8.794 -0.144 RESID 17 (Q): N 119.300 119.300 120.740 -1.440 RESID 17 (Q): C 175.720 175.720 175.300 0.420 RESID 17 (Q): CA 54.600 54.600 55.763 -1.163 RESID 17 (Q): CB 32.800 32.800 28.861 3.939 RESID 17 (Q): H 8.080 8.080 8.180 -0.100 RESID 18 (M): N 120.170 120.170 119.911 0.259 RESID 18 (M): C 175.400 175.400 175.095 0.305 RESID 18 (M): CA 55.980 55.980 54.953 1.027 RESID 18 (M): CB 35.590 35.590 34.835 0.755 RESID 18 (M): H 8.370 8.370 7.687 0.683 RESID 19 (N): N 117.900 117.900 119.865 -1.965 RESID 19 (N): C 174.400 174.400 175.321 -0.921 RESID 19 (N): CA 52.300 52.300 52.692 -0.392 RESID 19 (N): CB 39.400 39.400 39.351 0.049 RESID 19 (N): H 7.990 7.990 8.492 -0.502 RESID 20 (K): N 120.800 120.800 119.474 1.326 RESID 20 (K): C 176.410 176.410 175.836 0.574 RESID 20 (K): CA 55.700 55.700 57.075 -1.375 RESID 20 (K): CB 31.900 31.900 33.428 -1.528 RESID 20 (K): H 8.340 8.340 8.408 -0.068 RESID 21 (M): N 120.500 120.500 116.778 3.722 RESID 21 (M): C 175.270 175.270 175.091 0.179 RESID 21 (M): CA 54.800 54.800 54.560 0.239 RESID 21 (M): CB 34.730 34.730 37.680 -2.950 RESID 21 (M): H 8.580 8.580 7.784 0.796 RESID 22 (G): N 111.280 111.280 107.294 3.986 RESID 22 (G): C 174.030 174.030 172.154 1.876 RESID 22 (G): CA 43.810 43.810 43.848 -0.038 RESID 22 (G): H 8.430 8.430 8.403 0.027 RESID 23 (G): N 120.170 120.170 107.849 12.321 RESID 23 (G): C 171.850 171.850 171.969 -0.119 RESID 23 (G): CA 46.150 46.150 44.334 1.816 RESID 23 (G): H 8.180 8.180 8.079 0.101 RESID 24 (F): N 121.370 121.370 120.935 0.435 RESID 24 (F): C 171.570 171.570 174.730 -3.160 RESID 24 (F): CA 54.730 54.730 56.605 -1.875 RESID 24 (F): CB 43.510 43.510 41.493 2.017 RESID 24 (F): H 9.230 9.230 8.425 0.805 RESID 25 (N): N 118.950 118.950 120.602 -1.652 RESID 25 (N): C 172.080 172.080 174.134 -2.054 RESID 25 (N): CA 50.870 50.870 52.149 -1.279 RESID 25 (N): CB 46.450 46.450 41.788 4.662 RESID 25 (N): H 8.520 8.520 8.379 0.141 RESID 26 (L): N 126.150 126.150 122.963 3.187 RESID 26 (L): C 175.620 175.620 175.623 -0.003 RESID 26 (L): CA 53.490 53.490 53.701 -0.211 RESID 26 (L): CB 46.630 46.630 45.031 1.599 RESID 26 (L): H 9.340 9.340 8.522 0.818 RESID 27 (K): N 117.980 117.980 119.685 -1.705 RESID 27 (K): C 175.120 175.120 175.216 -0.096 RESID 27 (K): CA 55.190 55.190 54.497 0.693 RESID 27 (K): CB 36.570 36.570 36.646 -0.076 RESID 27 (K): H 8.850 8.850 8.199 0.651 RESID 28 (Y): N 120.820 120.820 120.911 -0.091 RESID 28 (Y): C 172.480 172.480 174.580 -2.100 RESID 28 (Y): CA 56.280 56.280 56.386 -0.106 RESID 28 (Y): CB 41.900 41.900 42.187 -0.287 RESID 28 (Y): H 8.430 8.430 8.506 -0.076 RESID 29 (R): N 129.660 129.660 121.255 8.405 RESID 29 (R): C 172.780 172.780 174.241 -1.461 RESID 29 (R): CA 53.000 53.000 53.852 -0.852 RESID 29 (R): CB 34.010 34.010 35.058 -1.048 RESID 29 (R): H 8.670 8.670 8.159 0.511 RESID 30 (Y): N 127.210 127.210 123.181 4.029 RESID 30 (Y): C 175.000 175.000 174.693 0.307 RESID 30 (Y): CA 56.830 56.830 57.237 -0.407 RESID 30 (Y): CB 42.140 42.140 40.720 1.420 RESID 30 (Y): H 8.930 8.930 8.076 0.854 RESID 31 (E): N 128.090 128.090 122.723 5.367 RESID 31 (E): C 174.250 174.250 176.079 -1.829 RESID 31 (E): CA 54.630 54.630 56.029 -1.399 RESID 31 (E): CB 32.490 32.490 30.845 1.645 RESID 31 (E): H 8.170 8.170 8.296 -0.126 RESID 32 (E): N 122.610 122.610 124.364 -1.754 RESID 32 (E): C 176.920 176.920 175.158 1.762 RESID 32 (E): CA 54.570 54.570 54.909 -0.339 RESID 32 (E): CB 30.770 30.770 32.818 -2.048 RESID 32 (E): H 9.120 9.120 8.541 0.579 RESID 33 (D): N 121.920 121.920 121.688 0.232 RESID 33 (D): C 176.990 176.990 176.563 0.427 RESID 33 (D): CA 55.870 55.870 54.048 1.822 RESID 33 (D): CB 40.270 40.270 41.508 -1.238 RESID 33 (D): H 8.600 8.600 8.501 0.099 RESID 34 (N): N 115.300 115.300 116.839 -1.539 RESID 34 (N): C 174.280 174.280 176.366 -2.086 RESID 34 (N): CA 53.360 53.360 55.297 -1.937 RESID 34 (N): CB 37.950 37.950 38.772 -0.822 RESID 34 (N): H 8.420 8.420 8.488 -0.068 RESID 35 (S): N 112.970 112.970 113.284 -0.314 RESID 35 (S): CA 54.260 54.260 59.166 -4.906 RESID 35 (S): CB 64.920 64.920 62.611 2.308 RESID 35 (S): H 7.270 7.270 8.197 -0.927 RESID 36 (P): CA 63.360 63.360 62.176 1.184 RESID 36 (P): CB 31.470 31.470 32.446 -0.976 RESID 37 (L): N 123.000 123.000 123.067 -0.067 RESID 37 (L): C 176.300 176.300 177.544 -1.244 RESID 37 (L): CA 53.840 53.840 54.463 -0.623 RESID 37 (L): CB 43.690 43.690 42.664 1.026 RESID 37 (L): H 7.910 7.910 8.344 -0.434 RESID 38 (G): N 117.320 117.320 108.788 8.532 RESID 38 (G): C 172.340 172.340 173.306 -0.966 RESID 38 (G): CA 44.430 44.430 44.233 0.197 RESID 38 (G): H 9.110 9.110 8.158 0.952 RESID 39 (V): N 116.550 116.550 125.606 -9.056 RESID 39 (V): C 171.720 171.720 175.309 -3.589 RESID 39 (V): CA 59.000 59.000 61.943 -2.943 RESID 39 (V): CB 35.610 35.610 33.013 2.597 RESID 39 (V): H 7.980 7.980 8.434 -0.454 RESID 40 (I): N 125.640 125.640 127.316 -1.676 RESID 40 (I): C 171.600 171.600 175.083 -3.483 RESID 40 (I): CA 58.540 58.540 59.306 -0.766 RESID 40 (I): CB 44.130 44.130 40.961 3.169 RESID 40 (I): H 9.160 9.160 8.463 0.697 RESID 41 (G): N 111.830 111.830 113.166 -1.336 RESID 41 (G): C 172.000 172.000 171.861 0.139 RESID 41 (G): CA 43.150 43.150 43.911 -0.761 RESID 41 (G): H 8.930 8.930 8.462 0.468 RESID 42 (S): N 116.940 116.940 118.974 -2.034 RESID 42 (S): C 172.100 172.100 172.599 -0.499 RESID 42 (S): CA 56.220 56.220 55.693 0.527 RESID 42 (S): CB 62.920 62.920 65.474 -2.554 RESID 42 (S): H 9.190 9.190 8.187 1.003 RESID 43 (F): N 129.230 129.230 123.297 5.933 RESID 43 (F): C 172.920 172.920 175.290 -2.370 RESID 43 (F): CA 55.960 55.960 55.956 0.004 RESID 43 (F): CB 42.430 42.430 42.732 -0.302 RESID 43 (F): H 9.300 9.300 8.634 0.666 RESID 44 (T): N 126.530 126.530 114.615 11.915 RESID 44 (T): C 171.340 171.340 173.386 -2.046 RESID 44 (T): CA 60.410 60.410 59.783 0.627 RESID 44 (T): CB 70.220 70.220 71.867 -1.647 RESID 44 (T): H 8.820 8.820 8.705 0.115 RESID 45 (Y): N 125.840 125.840 122.932 2.908 RESID 45 (Y): C 174.000 174.000 175.934 -1.934 RESID 45 (Y): CA 55.670 55.670 56.083 -0.413 RESID 45 (Y): CB 41.000 41.000 42.080 -1.079 RESID 45 (Y): H 8.210 8.210 8.576 -0.366 RESID 46 (T): N 117.670 117.670 119.188 -1.518 RESID 46 (T): C 171.910 171.910 173.787 -1.877 RESID 46 (T): CA 58.720 58.720 61.310 -2.590 RESID 46 (T): CB 71.710 71.710 70.870 0.840 RESID 46 (T): H 8.550 8.550 8.428 0.122 RESID 47 (E): N 112.160 112.160 124.596 -12.436 RESID 47 (E): CA 54.580 54.580 54.945 -0.365 RESID 47 (E): CB 32.670 32.670 33.757 -1.087 RESID 47 (E): H 8.170 8.170 8.927 -0.757 RESID 49 (S): CA 58.210 58.210 57.922 0.288 RESID 49 (S): CB 64.070 64.070 64.301 -0.231 RESID 49 (S): H 174.130 174.130 8.540 165.590 RESID 50 (R): N 124.000 124.000 124.275 -0.275 RESID 50 (R): C 176.270 176.270 175.787 0.483 RESID 50 (R): CA 55.960 55.960 55.979 -0.019 RESID 50 (R): CB 30.980 30.980 32.588 -1.608 RESID 50 (R): H 8.600 8.600 8.448 0.152 RESID 51 (T): N 115.720 115.720 119.918 -4.198 RESID 51 (T): C 174.400 174.400 174.649 -0.249 RESID 51 (T): CA 61.820 61.820 62.880 -1.060 RESID 51 (T): H 8.240 8.240 8.401 -0.161 RESID 52 (A): CA 52.000 52.000 53.338 -1.338 RESID 52 (A): CB 18.800 18.800 19.234 -0.434 RESID 52 (A): H 175.230 175.230 8.352 166.878 RESID 53 (S): N 113.990 113.990 116.630 -2.640 RESID 53 (S): C 175.360 175.360 175.575 -0.215 RESID 53 (S): CA 58.350 58.350 57.476 0.874 RESID 53 (S): CB 62.930 62.930 63.644 -0.714 RESID 53 (S): H 8.000 8.000 7.824 0.176 RESID 54 (S): N 113.510 113.510 117.080 -3.570 RESID 54 (S): C 173.880 173.880 175.743 -1.863 RESID 54 (S): CA 58.500 58.500 59.835 -1.335 RESID 54 (S): CB 62.960 62.960 63.014 -0.054 RESID 54 (S): H 8.050 8.050 8.656 -0.606 RESID 55 (G): N 112.640 112.640 108.863 3.777 RESID 55 (G): CA 44.200 44.200 44.523 -0.323 RESID 55 (G): H 8.140 8.140 8.231 -0.091 RESID 56 (D): CA 54.100 54.100 55.988 -1.888 RESID 56 (D): CB 41.000 41.000 40.348 0.652 RESID 56 (D): H 175.600 175.600 7.494 168.106 RESID 57 (Y): N 121.140 121.140 117.133 4.007 RESID 57 (Y): CA 57.280 57.280 58.634 -1.354 RESID 57 (Y): CB 38.400 38.400 38.684 -0.284 RESID 57 (Y): H 8.150 8.150 8.253 -0.103 RESID 59 (K): CA 55.410 55.410 58.970 -3.560 RESID 59 (K): CB 34.220 34.220 32.832 1.388 RESID 60 (N): N 122.740 122.740 112.482 10.258 RESID 60 (N): C 175.260 175.260 173.735 1.525 RESID 60 (N): CA 52.200 52.200 51.434 0.766 RESID 60 (N): CB 40.230 40.230 40.582 -0.352 RESID 60 (N): H 8.360 8.360 7.597 0.763 RESID 61 (Q): N 120.450 120.450 116.443 4.007 RESID 61 (Q): C 172.500 172.500 173.900 -1.400 RESID 61 (Q): CA 54.740 54.740 54.315 0.425 RESID 61 (Q): CB 34.840 34.840 33.663 1.177 RESID 61 (Q): H 8.530 8.530 8.075 0.455 RESID 62 (Y): N 123.620 123.620 118.421 5.199 RESID 62 (Y): C 171.430 171.430 175.445 -4.015 RESID 62 (Y): CA 56.840 56.840 55.973 0.867 RESID 62 (Y): CB 39.930 39.930 41.255 -1.325 RESID 62 (Y): H 8.610 8.610 8.406 0.204 RESID 63 (Y): N 123.920 123.920 120.996 2.924 RESID 63 (Y): C 174.280 174.280 175.398 -1.118 RESID 63 (Y): CA 54.580 54.580 56.160 -1.580 RESID 63 (Y): CB 41.320 41.320 41.475 -0.155 RESID 63 (Y): H 8.400 8.400 8.858 -0.458 RESID 64 (G): N 107.510 107.510 110.124 -2.614 RESID 64 (G): C 174.090 174.090 172.130 1.960 RESID 64 (G): CA 44.570 44.570 44.068 0.502 RESID 64 (G): H 8.760 8.760 8.701 0.059 RESID 65 (I): N 128.470 128.470 125.567 2.903 RESID 65 (I): C 174.350 174.350 175.109 -0.759 RESID 65 (I): CA 59.960 59.960 59.894 0.066 RESID 65 (I): CB 39.740 39.740 40.766 -1.026 RESID 65 (I): H 8.900 8.900 8.348 0.552 RESID 66 (T): N 115.890 115.890 117.754 -1.864 RESID 66 (T): C 172.600 172.600 172.912 -0.312 RESID 66 (T): CA 58.670 58.670 59.333 -0.663 RESID 66 (T): CB 73.100 73.100 71.750 1.350 RESID 66 (T): H 8.900 8.900 8.423 0.477 RESID 67 (A): N 119.730 119.730 122.951 -3.221 RESID 67 (A): C 176.670 176.670 175.541 1.129 RESID 67 (A): CA 51.500 51.500 50.761 0.739 RESID 67 (A): CB 22.060 22.060 22.615 -0.555 RESID 67 (A): H 9.370 9.370 8.504 0.866 RESID 68 (G): N 104.240 104.240 106.916 -2.676 RESID 68 (G): CA 45.920 45.920 44.632 1.288 RESID 68 (G): H 8.900 8.900 8.065 0.835 RESID 69 (P): CA 61.040 61.040 61.211 -0.171 RESID 69 (P): CB 32.690 32.690 32.990 -0.300 RESID 70 (A): N 120.220 120.220 127.310 -7.090 RESID 70 (A): C 175.590 175.590 175.815 -0.225 RESID 70 (A): CA 49.490 49.490 51.218 -1.728 RESID 70 (A): CB 20.980 20.980 20.667 0.313 RESID 70 (A): H 7.870 7.870 8.709 -0.839 RESID 71 (Y): N 126.080 126.080 125.024 1.056 RESID 71 (Y): C 174.090 174.090 174.392 -0.302 RESID 71 (Y): CA 56.120 56.120 57.074 -0.954 RESID 71 (Y): CB 41.920 41.920 42.604 -0.684 RESID 71 (Y): H 9.780 9.780 8.939 0.841 RESID 72 (R): N 131.410 131.410 128.195 3.215 RESID 72 (R): C 174.160 174.160 174.730 -0.570 RESID 72 (R): CA 56.020 56.020 54.775 1.245 RESID 72 (R): CB 29.620 29.620 30.617 -0.997 RESID 72 (R): H 8.770 8.770 8.089 0.681 RESID 73 (I): N 129.550 129.550 127.729 1.821 RESID 73 (I): C 175.730 175.730 176.695 -0.965 RESID 73 (I): CA 62.950 62.950 60.672 2.279 RESID 73 (I): CB 38.510 38.510 39.219 -0.709 RESID 73 (I): H 8.400 8.400 8.354 0.046 RESID 74 (N): N 114.870 114.870 124.556 -9.686 RESID 74 (N): C 174.860 174.860 175.888 -1.028 RESID 74 (N): CA 51.830 51.830 55.379 -3.549 RESID 74 (N): CB 36.840 36.840 38.342 -1.502 RESID 74 (N): H 7.920 7.920 8.865 -0.945 RESID 75 (D): N 113.980 113.980 119.092 -5.112 RESID 75 (D): C 175.820 175.820 175.207 0.613 RESID 75 (D): CA 56.920 56.920 52.699 4.221 RESID 75 (D): CB 40.230 40.230 39.566 0.664 RESID 75 (D): H 8.320 8.320 8.146 0.174 RESID 76 (W): N 113.600 113.600 118.439 -4.839 RESID 76 (W): C 176.310 176.310 176.131 0.179 RESID 76 (W): CA 55.410 55.410 57.925 -2.515 RESID 76 (W): CB 31.160 31.160 26.539 4.621 RESID 76 (W): H 7.970 7.970 7.182 0.788 RESID 77 (A): N 125.520 125.520 120.470 5.050 RESID 77 (A): C 175.620 175.620 177.021 -1.401 RESID 77 (A): CA 52.070 52.070 51.202 0.868 RESID 77 (A): CB 21.140 21.140 20.341 0.799 RESID 77 (A): H 7.740 7.740 7.608 0.132 RESID 78 (S): N 114.140 114.140 115.966 -1.826 RESID 78 (S): C 170.060 170.060 173.326 -3.266 RESID 78 (S): CA 57.250 57.250 60.134 -2.884 RESID 78 (S): CB 65.320 65.320 64.224 1.096 RESID 78 (S): H 8.100 8.100 7.686 0.414 RESID 79 (I): N 120.650 120.650 123.972 -3.322 RESID 79 (I): C 172.470 172.470 173.939 -1.469 RESID 79 (I): CA 58.450 58.450 59.243 -0.793 RESID 79 (I): CB 42.100 42.100 41.879 0.221 RESID 79 (I): H 8.960 8.960 8.357 0.603 RESID 80 (Y): N 120.580 120.580 126.629 -6.049 RESID 80 (Y): C 173.000 173.000 173.649 -0.649 RESID 80 (Y): CA 55.980 55.980 54.943 1.037 RESID 80 (Y): CB 41.030 41.030 41.378 -0.348 RESID 80 (Y): H 8.360 8.360 8.352 0.008 RESID 81 (G): N 106.140 106.140 108.157 -2.017 RESID 81 (G): C 170.920 170.920 172.333 -1.413 RESID 81 (G): CA 44.000 44.000 44.062 -0.062 RESID 81 (G): H 8.050 8.050 8.166 -0.116 RESID 82 (V): N 111.380 111.380 118.213 -6.833 RESID 82 (V): C 174.370 174.370 173.874 0.496 RESID 82 (V): CA 58.180 58.180 59.461 -1.281 RESID 82 (V): CB 35.440 35.440 35.527 -0.087 RESID 82 (V): H 8.490 8.490 8.464 0.026 RESID 83 (V): N 113.660 113.660 120.422 -6.762 RESID 83 (V): C 174.680 174.680 175.393 -0.713 RESID 83 (V): CA 59.090 59.090 60.105 -1.014 RESID 83 (V): CB 36.020 36.020 35.125 0.895 RESID 83 (V): H 8.970 8.970 8.276 0.694 RESID 84 (G): N 108.310 108.310 112.511 -4.201 RESID 84 (G): C 171.440 171.440 171.984 -0.544 RESID 84 (G): CA 46.770 46.770 44.317 2.453 RESID 84 (G): H 8.480 8.480 8.738 -0.258 RESID 85 (V): N 122.520 122.520 119.234 3.286 RESID 85 (V): C 172.560 172.560 175.051 -2.491 RESID 85 (V): CA 59.170 59.170 60.606 -1.436 RESID 85 (V): CB 35.810 35.810 34.463 1.347 RESID 85 (V): H 8.920 8.920 8.076 0.844 RESID 86 (G): N 113.360 113.360 113.217 0.143 RESID 86 (G): C 172.210 172.210 172.302 -0.092 RESID 86 (G): CA 43.280 43.280 43.676 -0.396 RESID 86 (G): H 8.880 8.880 8.356 0.524 RESID 87 (Y): N 123.830 123.830 122.685 1.145 RESID 87 (Y): C 174.030 174.030 175.563 -1.533 RESID 87 (Y): CA 55.930 55.930 56.125 -0.195 RESID 87 (Y): CB 42.030 42.030 42.546 -0.516 RESID 87 (Y): H 9.310 9.310 8.966 0.344 RESID 88 (G): N 112.300 112.300 109.439 2.861 RESID 88 (G): C 170.620 170.620 172.046 -1.426 RESID 88 (G): CA 44.400 44.400 43.783 0.617 RESID 88 (G): H 8.000 8.000 8.945 -0.945 RESID 89 (K): N 122.410 122.410 126.178 -3.768 RESID 89 (K): CA 54.480 54.480 54.455 0.025 RESID 89 (K): H 8.230 8.230 8.278 -0.048 RESID 90 (F): C 175.190 175.190 175.059 0.131 RESID 90 (F): CA 55.030 55.030 56.712 -1.682 RESID 90 (F): CB 40.510 40.510 42.020 -1.510 RESID 91 (Q): N 122.380 122.380 126.291 -3.911 RESID 91 (Q): CA 55.330 55.330 55.134 0.196 RESID 91 (Q): CB 29.700 29.700 30.646 -0.946 RESID 91 (Q): H 8.370 8.370 7.825 0.545 RESID 94 (E): N 175.780 175.780 120.868 54.912 RESID 94 (E): CA 57.030 57.030 58.852 -1.822 RESID 94 (E): CB 29.460 29.460 29.737 -0.277 RESID 95 (Y): N 120.240 120.240 118.093 2.147 RESID 95 (Y): CA 55.290 55.290 54.938 0.352 RESID 95 (Y): CB 37.730 37.730 38.640 -0.910 RESID 95 (Y): H 7.830 7.830 8.057 -0.227 RESID 97 (T): CA 62.210 62.210 61.048 1.162 RESID 97 (T): H 174.320 174.320 7.657 166.663 RESID 98 (Y): N 122.540 122.540 126.067 -3.527 RESID 98 (Y): C 175.000 175.000 177.771 -2.771 RESID 98 (Y): CA 57.530 57.530 61.239 -3.709 RESID 98 (Y): CB 38.350 38.350 37.947 0.404 RESID 98 (Y): H 8.040 8.040 8.764 -0.724 RESID 101 (D): CA 54.020 54.020 55.467 -1.447 RESID 101 (D): CB 39.700 39.700 41.049 -1.349 RESID 101 (D): H 176.040 176.040 7.837 168.203 RESID 102 (T): N 117.650 117.650 118.401 -0.751 RESID 102 (T): C 173.840 173.840 173.225 0.615 RESID 102 (T): CA 61.590 61.590 61.499 0.091 RESID 102 (T): CB 69.970 69.970 71.444 -1.474 RESID 102 (T): H 8.520 8.520 8.274 0.246 RESID 103 (S): N 119.470 119.470 119.837 -0.367 RESID 103 (S): C 173.580 173.580 173.069 0.511 RESID 103 (S): CA 57.310 57.310 57.178 0.133 RESID 103 (S): H 8.240 8.240 8.568 -0.328 RESID 104 (D): N 122.250 122.250 126.892 -4.642 RESID 104 (D): C 173.100 173.100 174.211 -1.111 RESID 104 (D): CA 53.600 53.600 54.155 -0.555 RESID 104 (D): CB 44.060 44.060 43.920 0.140 RESID 104 (D): H 8.270 8.270 8.548 -0.278 RESID 105 (Y): N 116.040 116.040 120.466 -4.426 RESID 105 (Y): C 175.860 175.860 174.447 1.413 RESID 105 (Y): CA 55.550 55.550 55.441 0.109 RESID 105 (Y): CB 41.630 41.630 41.506 0.124 RESID 105 (Y): H 8.560 8.560 8.171 0.389 RESID 106 (G): N 108.500 108.500 108.580 -0.080 RESID 106 (G): C 172.030 172.030 171.895 0.135 RESID 106 (G): CA 44.490 44.490 44.102 0.388 RESID 106 (G): H 9.190 9.190 8.235 0.955 RESID 107 (F): N 121.420 121.420 119.106 2.314 RESID 107 (F): C 175.430 175.430 175.508 -0.078 RESID 107 (F): CA 57.540 57.540 56.778 0.762 RESID 107 (F): CB 40.200 40.200 40.884 -0.684 RESID 107 (F): H 8.860 8.860 8.624 0.236 RESID 108 (S): N 123.250 123.250 118.178 5.072 RESID 108 (S): C 171.430 171.430 172.946 -1.516 RESID 108 (S): CA 56.100 56.100 57.430 -1.330 RESID 108 (S): CB 65.720 65.720 65.875 -0.155 RESID 108 (S): H 8.110 8.110 8.738 -0.628 RESID 109 (Y): N 117.840 117.840 125.417 -7.577 RESID 109 (Y): C 173.560 173.560 173.588 -0.028 RESID 109 (Y): CA 55.320 55.320 56.394 -1.074 RESID 109 (Y): CB 39.560 39.560 42.899 -3.339 RESID 109 (Y): H 8.480 8.480 8.501 -0.021 RESID 110 (G): N 106.400 106.400 110.950 -4.550 RESID 110 (G): C 171.350 171.350 171.103 0.247 RESID 110 (G): CA 46.160 46.160 44.104 2.056 RESID 110 (G): H 8.980 8.980 7.909 1.071 RESID 111 (A): N 119.140 119.140 121.985 -2.845 RESID 111 (A): C 174.640 174.640 174.839 -0.199 RESID 111 (A): CA 50.970 50.970 50.444 0.526 RESID 111 (A): CB 22.150 22.150 22.790 -0.640 RESID 111 (A): H 8.390 8.390 8.026 0.364 RESID 112 (G): N 106.070 106.070 106.719 -0.649 RESID 112 (G): C 169.770 169.770 171.778 -2.008 RESID 112 (G): CA 45.270 45.270 44.578 0.692 RESID 112 (G): H 7.820 7.820 7.543 0.277 RESID 113 (L): N 116.370 116.370 119.656 -3.286 RESID 113 (L): C 175.090 175.090 175.595 -0.505 RESID 113 (L): CA 52.690 52.690 53.377 -0.688 RESID 113 (L): CB 46.560 46.560 45.795 0.765 RESID 113 (L): H 8.930 8.930 8.405 0.525 RESID 114 (Q): N 115.860 115.860 120.788 -4.928 RESID 114 (Q): C 176.910 176.910 174.461 2.449 RESID 114 (Q): CA 53.730 53.730 54.189 -0.459 RESID 114 (Q): CB 33.290 33.290 33.340 -0.050 RESID 114 (Q): H 7.860 7.860 8.692 -0.832 RESID 115 (F): N 126.580 126.580 120.407 6.173 RESID 115 (F): C 175.740 175.740 172.928 2.812 RESID 115 (F): CA 55.200 55.200 56.734 -1.534 RESID 115 (F): CB 43.370 43.370 41.160 2.210 RESID 115 (F): H 9.750 9.750 8.093 1.657 RESID 116 (N): N 119.920 119.920 123.529 -3.609 RESID 116 (N): CA 51.200 51.200 50.492 0.708 RESID 116 (N): CB 40.650 40.650 41.535 -0.885 RESID 116 (N): H 9.450 9.450 8.986 0.464 RESID 117 (P): CA 63.700 63.700 61.582 2.118 RESID 118 (M): N 110.530 110.530 118.601 -8.071 RESID 118 (M): C 176.130 176.130 177.150 -1.020 RESID 118 (M): CA 53.980 53.980 57.199 -3.219 RESID 118 (M): CB 36.310 36.310 32.854 3.456 RESID 118 (M): H 7.310 7.310 8.256 -0.946 RESID 119 (E): N 120.320 120.320 117.575 2.745 RESID 119 (E): C 176.810 176.810 176.914 -0.104 RESID 119 (E): CA 59.600 59.600 57.343 2.256 RESID 119 (E): CB 29.150 29.150 28.883 0.267 RESID 119 (E): H 9.120 9.120 8.986 0.134 RESID 120 (N): N 112.490 112.490 117.370 -4.880 RESID 120 (N): C 174.080 174.080 176.328 -2.248 RESID 120 (N): CA 53.400 53.400 55.335 -1.935 RESID 120 (N): CB 38.830 38.830 38.050 0.780 RESID 120 (N): H 8.430 8.430 8.671 -0.241 RESID 121 (V): N 117.760 117.760 118.748 -0.988 RESID 121 (V): C 174.750 174.750 175.215 -0.465 RESID 121 (V): CA 60.690 60.690 62.218 -1.528 RESID 121 (V): CB 34.900 34.900 30.025 4.875 RESID 121 (V): H 7.500 7.500 7.241 0.259 RESID 122 (A): N 127.190 127.190 122.864 4.326 RESID 122 (A): C 175.140 175.140 175.196 -0.056 RESID 122 (A): CA 49.390 49.390 50.534 -1.144 RESID 122 (A): CB 22.820 22.820 21.648 1.172 RESID 122 (A): H 8.230 8.230 7.314 0.916 RESID 123 (L): N 120.270 120.270 122.628 -2.358 RESID 123 (L): C 174.310 174.310 175.332 -1.022 RESID 123 (L): CA 53.660 53.660 52.944 0.716 RESID 123 (L): CB 44.510 44.510 45.285 -0.775 RESID 123 (L): H 8.910 8.910 7.590 1.320 RESID 124 (D): N 127.350 127.350 120.046 7.304 RESID 124 (D): C 171.830 171.830 174.903 -3.073 RESID 124 (D): CA 53.820 53.820 53.314 0.506 RESID 124 (D): CB 47.490 47.490 44.696 2.794 RESID 124 (D): H 8.580 8.580 7.986 0.594 RESID 125 (F): N 123.390 123.390 122.233 1.157 RESID 125 (F): C 174.130 174.130 174.987 -0.857 RESID 125 (F): CA 55.660 55.660 56.454 -0.794 RESID 125 (F): CB 42.700 42.700 42.267 0.434 RESID 125 (F): H 8.670 8.670 8.509 0.161 RESID 126 (S): N 118.680 118.680 116.226 2.454 RESID 126 (S): C 169.980 169.980 172.396 -2.416 RESID 126 (S): CA 58.120 58.120 57.406 0.714 RESID 126 (S): CB 66.950 66.950 66.844 0.106 RESID 126 (S): H 9.390 9.390 8.569 0.821 RESID 127 (Y): N 119.080 119.080 120.260 -1.180 RESID 127 (Y): C 174.390 174.390 174.845 -0.455 RESID 127 (Y): CA 55.440 55.440 56.171 -0.731 RESID 127 (Y): CB 43.100 43.100 41.644 1.456 RESID 127 (Y): H 8.610 8.610 8.563 0.047 RESID 128 (E): N 130.070 130.070 121.508 8.562 RESID 128 (E): C 172.590 172.590 175.209 -2.619 RESID 128 (E): CA 54.130 54.130 53.999 0.131 RESID 128 (E): CB 33.500 33.500 33.730 -0.230 RESID 128 (E): H 8.510 8.510 8.578 -0.068 RESID 129 (Q): N 128.670 128.670 124.133 4.537 RESID 129 (Q): C 173.690 173.690 174.868 -1.178 RESID 129 (Q): CA 53.210 53.210 53.944 -0.734 RESID 129 (Q): CB 31.050 31.050 33.061 -2.011 RESID 129 (Q): H 9.330 9.330 8.738 0.592 RESID 130 (S): N 118.630 118.630 117.658 0.972 RESID 130 (S): C 174.210 174.210 174.167 0.043 RESID 130 (S): CA 56.450 56.450 56.566 -0.116 RESID 130 (S): CB 66.260 66.260 64.761 1.499 RESID 130 (S): H 8.580 8.580 8.291 0.289 RESID 131 (R): N 126.850 126.850 125.537 1.313 RESID 131 (R): C 174.740 174.740 176.126 -1.386 RESID 131 (R): CA 55.340 55.340 55.592 -0.252 RESID 131 (R): CB 30.910 30.910 31.553 -0.643 RESID 131 (R): H 7.690 7.690 8.700 -1.010 RESID 132 (I): N 129.470 129.470 124.893 4.577 RESID 132 (I): C 175.500 175.500 176.471 -0.971 RESID 132 (I): CA 58.890 58.890 61.556 -2.666 RESID 132 (I): CB 38.320 38.320 37.456 0.864 RESID 132 (I): H 8.730 8.730 8.661 0.069 RESID 133 (R): N 127.220 127.220 128.485 -1.265 RESID 133 (R): CA 58.110 58.110 55.453 2.656 RESID 133 (R): CB 27.320 27.320 30.911 -3.591 RESID 133 (R): H 9.400 9.400 8.339 1.061 RESID 134 (S): C 173.290 173.290 173.264 0.026 RESID 134 (S): CA 58.490 58.490 60.279 -1.789 RESID 134 (S): CB 62.860 62.860 63.080 -0.220 RESID 135 (V): N 124.810 124.810 114.127 10.683 RESID 135 (V): C 174.650 174.650 174.434 0.216 RESID 135 (V): CA 61.870 61.870 60.547 1.323 RESID 135 (V): CB 32.060 32.060 34.536 -2.476 RESID 135 (V): H 8.270 8.270 7.250 1.020 RESID 136 (D): N 127.750 127.750 124.499 3.251 RESID 136 (D): C 175.130 175.130 175.987 -0.857 RESID 136 (D): CA 54.220 54.220 53.079 1.141 RESID 136 (D): CB 41.750 41.750 43.391 -1.641 RESID 136 (D): H 8.010 8.010 8.300 -0.290 RESID 137 (V): N 124.520 124.520 121.311 3.209 RESID 137 (V): C 174.690 174.690 174.787 -0.097 RESID 137 (V): CA 60.450 60.450 60.037 0.413 RESID 137 (V): CB 32.800 32.800 33.875 -1.075 RESID 137 (V): H 8.720 8.720 7.702 1.018 RESID 138 (G): N 116.920 116.920 111.341 5.579 RESID 138 (G): C 172.930 172.930 173.406 -0.476 RESID 138 (G): CA 44.480 44.480 44.413 0.068 RESID 138 (G): H 8.240 8.240 8.399 -0.159 RESID 139 (T): N 125.070 125.070 122.625 2.445 RESID 139 (T): C 171.920 171.920 173.721 -1.801 RESID 139 (T): CA 60.890 60.890 61.325 -0.435 RESID 139 (T): CB 70.290 70.290 71.845 -1.555 RESID 139 (T): H 8.710 8.710 8.216 0.494 RESID 140 (W): N 125.840 125.840 127.185 -1.345 RESID 140 (W): C 175.070 175.070 175.433 -0.363 RESID 140 (W): CA 55.130 55.130 55.788 -0.658 RESID 140 (W): CB 32.100 32.100 31.253 0.847 RESID 140 (W): H 8.330 8.330 8.859 -0.529 RESID 141 (I): N 123.240 123.240 122.763 0.477 RESID 141 (I): C 174.870 174.870 174.501 0.369 RESID 141 (I): CA 60.390 60.390 59.831 0.558 RESID 141 (I): CB 40.630 40.630 41.512 -0.882 RESID 141 (I): H 8.980 8.980 8.766 0.214 RESID 142 (A): N 127.680 127.680 129.043 -1.363 RESID 142 (A): C 175.700 175.700 175.787 -0.087 RESID 142 (A): CA 50.530 50.530 50.118 0.412 RESID 142 (A): CB 22.210 22.210 22.450 -0.240 RESID 142 (A): H 8.350 8.350 8.483 -0.133 RESID 143 (G): N 109.030 109.030 109.888 -0.858 RESID 143 (G): C 172.090 172.090 171.923 0.167 RESID 143 (G): CA 45.430 45.430 44.042 1.388 RESID 143 (G): H 9.520 9.520 8.088 1.432 RESID 144 (V): N 114.110 114.110 116.144 -2.034 RESID 144 (V): C 174.010 174.010 174.561 -0.551 RESID 144 (V): CA 58.270 58.270 58.655 -0.385 RESID 144 (V): CB 35.490 35.490 34.609 0.881 RESID 144 (V): H 8.750 8.750 8.546 0.204 RESID 145 (G): N 107.360 107.360 111.154 -3.794 RESID 145 (G): C 171.210 171.210 171.724 -0.514 RESID 145 (G): CA 46.770 46.770 44.768 2.002 RESID 145 (G): H 8.590 8.590 8.336 0.254 RESID 146 (Y): N 121.960 121.960 114.577 7.383 RESID 146 (Y): C 172.440 172.440 173.505 -1.065 RESID 146 (Y): CA 55.250 55.250 55.355 -0.105 RESID 146 (Y): CB 44.270 44.270 41.824 2.446 RESID 146 (Y): H 8.370 8.370 7.761 0.609 RESID 147 (R): N 129.590 129.590 121.643 7.947 RESID 147 (R): C 173.850 173.850 176.012 -2.162 RESID 147 (R): CA 53.360 53.360 54.600 -1.240 RESID 147 (R): CB 32.420 32.420 33.718 -1.298 RESID 147 (R): H 7.690 7.690 8.403 -0.713 N HA C CA CB H RESID 3 (S): 3.725 ----- 0.057 -0.349 -0.453 0.426 RESID 4 (T): 1.837 ----- 2.438 0.845 -0.937 0.450 RESID 5 (V): 4.328 ----- 1.210 0.758 -1.631 0.874 RESID 6 (T): -7.914 ----- -0.121 -2.500 -0.940 0.818 RESID 7 (G): -5.543 ----- 0.378 0.759 ----- 0.393 RESID 8 (G): -2.974 ----- 1.194 1.285 ----- 1.111 RESID 9 (Y): 3.085 ----- -1.939 0.530 -0.828 0.191 RESID 10 (A): 4.123 ----- -2.107 -1.158 0.035 -2.070 RESID 11 (Q): -3.077 ----- 0.314 0.605 -0.679 -0.206 RESID 12 (S): 5.541 ----- -1.469 1.008 -1.725 0.467 RESID 13 (D): 0.886 ----- -0.014 -0.853 0.395 0.931 RESID 14 (A): 1.787 ----- -0.205 -1.459 -1.119 0.366 RESID 15 (Q): 0.151 ----- 0.393 2.245 -2.496 -0.161 RESID 16 (G): 2.303 ----- 0.422 -1.062 ----- -0.144 RESID 17 (Q): -1.440 ----- 0.420 -1.163 3.939 -0.100 RESID 18 (M): 0.259 ----- 0.305 1.027 0.755 0.683 RESID 19 (N): -1.965 ----- -0.921 -0.392 0.049 -0.502 RESID 20 (K): 1.326 ----- 0.574 -1.375 -1.528 -0.068 RESID 21 (M): 3.722 ----- 0.179 0.239 -2.950 0.796 RESID 22 (G): 3.986 ----- 1.876 -0.038 ----- 0.027 RESID 23 (G): 12.321 ----- -0.119 1.816 ----- 0.101 RESID 24 (F): 0.435 ----- -3.160 -1.875 2.017 0.805 RESID 25 (N): -1.652 ----- -2.054 -1.279 4.662 0.141 RESID 26 (L): 3.187 ----- -0.003 -0.211 1.599 0.818 RESID 27 (K): -1.705 ----- -0.096 0.693 -0.076 0.651 RESID 28 (Y): -0.091 ----- -2.100 -0.106 -0.287 -0.076 RESID 29 (R): 8.405 ----- -1.461 -0.852 -1.048 0.511 RESID 30 (Y): 4.029 ----- 0.307 -0.407 1.420 0.854 RESID 31 (E): 5.367 ----- -1.829 -1.399 1.645 -0.126 RESID 32 (E): -1.754 ----- 1.762 -0.339 -2.048 0.579 RESID 33 (D): 0.232 ----- 0.427 1.822 -1.238 0.099 RESID 34 (N): -1.539 ----- -2.086 -1.937 -0.822 -0.068 RESID 35 (S): -0.314 ----- ----- -4.906 2.308 -0.927 RESID 36 (P): ----- ----- ----- 1.184 -0.976 ----- RESID 37 (L): -0.067 ----- -1.244 -0.623 1.026 -0.434 RESID 38 (G): 8.532 ----- -0.966 0.197 ----- 0.952 RESID 39 (V): -9.056 ----- -3.589 -2.943 2.597 -0.454 RESID 40 (I): -1.676 ----- -3.483 -0.766 3.169 0.697 RESID 41 (G): -1.336 ----- 0.139 -0.761 ----- 0.468 RESID 42 (S): -2.034 ----- -0.499 0.527 -2.554 1.003 RESID 43 (F): 5.933 ----- -2.370 0.004 -0.302 0.666 RESID 44 (T): 11.915 ----- -2.046 0.627 -1.647 0.115 RESID 45 (Y): 2.908 ----- -1.934 -0.413 -1.079 -0.366 RESID 46 (T): -1.518 ----- -1.877 -2.590 0.840 0.122 RESID 47 (E): -12.436 ----- ----- -0.365 -1.087 -0.757 RESID 49 (S): ----- ----- ----- 0.288 -0.231 165.590 RESID 50 (R): -0.275 ----- 0.483 -0.019 -1.608 0.152 RESID 51 (T): -4.198 ----- -0.249 -1.060 ----- -0.161 RESID 52 (A): ----- ----- ----- -1.338 -0.434 166.878 RESID 53 (S): -2.640 ----- -0.215 0.874 -0.714 0.176 RESID 54 (S): -3.570 ----- -1.863 -1.335 -0.054 -0.606 RESID 55 (G): 3.777 ----- ----- -0.323 ----- -0.091 RESID 56 (D): ----- ----- ----- -1.888 0.652 168.106 RESID 57 (Y): 4.007 ----- ----- -1.354 -0.284 -0.103 RESID 59 (K): ----- ----- ----- -3.560 1.388 ----- RESID 60 (N): 10.258 ----- 1.525 0.766 -0.352 0.763 RESID 61 (Q): 4.007 ----- -1.400 0.425 1.177 0.455 RESID 62 (Y): 5.199 ----- -4.015 0.867 -1.325 0.204 RESID 63 (Y): 2.924 ----- -1.118 -1.580 -0.155 -0.458 RESID 64 (G): -2.614 ----- 1.960 0.502 ----- 0.059 RESID 65 (I): 2.903 ----- -0.759 0.066 -1.026 0.552 RESID 66 (T): -1.864 ----- -0.312 -0.663 1.350 0.477 RESID 67 (A): -3.221 ----- 1.129 0.739 -0.555 0.866 RESID 68 (G): -2.676 ----- ----- 1.288 ----- 0.835 RESID 69 (P): ----- ----- ----- -0.171 -0.300 ----- RESID 70 (A): -7.090 ----- -0.225 -1.728 0.313 -0.839 RESID 71 (Y): 1.056 ----- -0.302 -0.954 -0.684 0.841 RESID 72 (R): 3.215 ----- -0.570 1.245 -0.997 0.681 RESID 73 (I): 1.821 ----- -0.965 2.279 -0.709 0.046 RESID 74 (N): -9.686 ----- -1.028 -3.549 -1.502 -0.945 RESID 75 (D): -5.112 ----- 0.613 4.221 0.664 0.174 RESID 76 (W): -4.839 ----- 0.179 -2.515 4.621 0.788 RESID 77 (A): 5.050 ----- -1.401 0.868 0.799 0.132 RESID 78 (S): -1.826 ----- -3.266 -2.884 1.096 0.414 RESID 79 (I): -3.322 ----- -1.469 -0.793 0.221 0.603 RESID 80 (Y): -6.049 ----- -0.649 1.037 -0.348 0.008 RESID 81 (G): -2.017 ----- -1.413 -0.062 ----- -0.116 RESID 82 (V): -6.833 ----- 0.496 -1.281 -0.087 0.026 RESID 83 (V): -6.762 ----- -0.713 -1.014 0.895 0.694 RESID 84 (G): -4.201 ----- -0.544 2.453 ----- -0.258 RESID 85 (V): 3.286 ----- -2.491 -1.436 1.347 0.844 RESID 86 (G): 0.143 ----- -0.092 -0.396 ----- 0.524 RESID 87 (Y): 1.145 ----- -1.533 -0.195 -0.516 0.344 RESID 88 (G): 2.861 ----- -1.426 0.617 ----- -0.945 RESID 89 (K): -3.768 ----- ----- 0.025 ----- -0.048 RESID 90 (F): ----- ----- 0.131 -1.682 -1.510 ----- RESID 91 (Q): -3.911 ----- ----- 0.196 -0.946 0.545 RESID 94 (E): 54.912 ----- ----- -1.822 -0.277 ----- RESID 95 (Y): 2.147 ----- ----- 0.352 -0.910 -0.227 RESID 97 (T): ----- ----- ----- 1.162 ----- 166.663 RESID 98 (Y): -3.527 ----- -2.771 -3.709 0.404 -0.724 RESID 101 (D): ----- ----- ----- -1.447 -1.349 168.203 RESID 102 (T): -0.751 ----- 0.615 0.091 -1.474 0.246 RESID 103 (S): -0.367 ----- 0.511 0.133 ----- -0.328 RESID 104 (D): -4.642 ----- -1.111 -0.555 0.140 -0.278 RESID 105 (Y): -4.426 ----- 1.413 0.109 0.124 0.389 RESID 106 (G): -0.080 ----- 0.135 0.388 ----- 0.955 RESID 107 (F): 2.314 ----- -0.078 0.762 -0.684 0.236 RESID 108 (S): 5.072 ----- -1.516 -1.330 -0.155 -0.628 RESID 109 (Y): -7.577 ----- -0.028 -1.074 -3.339 -0.021 RESID 110 (G): -4.550 ----- 0.247 2.056 ----- 1.071 RESID 111 (A): -2.845 ----- -0.199 0.526 -0.640 0.364 RESID 112 (G): -0.649 ----- -2.008 0.692 ----- 0.277 RESID 113 (L): -3.286 ----- -0.505 -0.688 0.765 0.525 RESID 114 (Q): -4.928 ----- 2.449 -0.459 -0.050 -0.832 RESID 115 (F): 6.173 ----- 2.812 -1.534 2.210 1.657 RESID 116 (N): -3.609 ----- ----- 0.708 -0.885 0.464 RESID 117 (P): ----- ----- ----- 2.118 ----- ----- RESID 118 (M): -8.071 ----- -1.020 -3.219 3.456 -0.946 RESID 119 (E): 2.745 ----- -0.104 2.256 0.267 0.134 RESID 120 (N): -4.880 ----- -2.248 -1.935 0.780 -0.241 RESID 121 (V): -0.988 ----- -0.465 -1.528 4.875 0.259 RESID 122 (A): 4.326 ----- -0.056 -1.144 1.172 0.916 RESID 123 (L): -2.358 ----- -1.022 0.716 -0.775 1.320 RESID 124 (D): 7.304 ----- -3.073 0.506 2.794 0.594 RESID 125 (F): 1.157 ----- -0.857 -0.794 0.434 0.161 RESID 126 (S): 2.454 ----- -2.416 0.714 0.106 0.821 RESID 127 (Y): -1.180 ----- -0.455 -0.731 1.456 0.047 RESID 128 (E): 8.562 ----- -2.619 0.131 -0.230 -0.068 RESID 129 (Q): 4.537 ----- -1.178 -0.734 -2.011 0.592 RESID 130 (S): 0.972 ----- 0.043 -0.116 1.499 0.289 RESID 131 (R): 1.313 ----- -1.386 -0.252 -0.643 -1.010 RESID 132 (I): 4.577 ----- -0.971 -2.666 0.864 0.069 RESID 133 (R): -1.265 ----- ----- 2.656 -3.591 1.061 RESID 134 (S): ----- ----- 0.026 -1.789 -0.220 ----- RESID 135 (V): 10.683 ----- 0.216 1.323 -2.476 1.020 RESID 136 (D): 3.251 ----- -0.857 1.141 -1.641 -0.290 RESID 137 (V): 3.209 ----- -0.097 0.413 -1.075 1.018 RESID 138 (G): 5.579 ----- -0.476 0.068 ----- -0.159 RESID 139 (T): 2.445 ----- -1.801 -0.435 -1.555 0.494 RESID 140 (W): -1.345 ----- -0.363 -0.658 0.847 -0.529 RESID 141 (I): 0.477 ----- 0.369 0.558 -0.882 0.214 RESID 142 (A): -1.363 ----- -0.087 0.412 -0.240 -0.133 RESID 143 (G): -0.858 ----- 0.167 1.388 ----- 1.432 RESID 144 (V): -2.034 ----- -0.551 -0.385 0.881 0.204 RESID 145 (G): -3.794 ----- -0.514 2.002 ----- 0.254 RESID 146 (Y): 7.383 ----- -1.065 -0.105 2.446 0.609 RESID 147 (R): 7.947 ----- -2.162 -1.240 -1.298 -0.713 DATA CS_STAT_INFO N RMS: 6.651 ppm Count: 128 Average Difference: -0.657 +/- 6.645 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 119 Average Difference: 0.599 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 139 Average Difference: 0.266 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 114 Average Difference: 0.010 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 32.526 ppm Count: 132 Average Difference: -6.534 +/- 31.984 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 111.943 2.337 RESID 2 (T): C 173.570 173.570 173.702 -0.132 RESID 2 (T): CA 61.040 61.040 62.549 -1.509 RESID 2 (T): CB 71.930 71.930 69.599 2.331 RESID 2 (T): H 8.490 8.490 8.194 0.296 RESID 3 (S): N 122.430 122.430 115.888 6.542 RESID 3 (S): C 172.590 172.590 172.559 0.031 RESID 3 (S): CA 56.760 56.760 57.290 -0.530 RESID 3 (S): CB 65.480 65.480 65.720 -0.240 RESID 3 (S): H 9.000 9.000 7.705 1.295 RESID 4 (T): N 117.240 117.240 112.269 4.971 RESID 4 (T): C 174.640 174.640 173.522 1.118 RESID 4 (T): CA 61.390 61.390 59.869 1.521 RESID 4 (T): CB 70.680 70.680 71.907 -1.227 RESID 4 (T): H 8.610 8.610 8.001 0.609 RESID 5 (V): N 129.440 129.440 122.293 7.147 RESID 5 (V): C 174.770 174.770 174.871 -0.101 RESID 5 (V): CA 59.760 59.760 60.321 -0.561 RESID 5 (V): CB 33.490 33.490 34.146 -0.656 RESID 5 (V): H 8.750 8.750 7.746 1.004 RESID 6 (T): N 116.430 116.430 122.497 -6.067 RESID 6 (T): C 172.930 172.930 173.232 -0.302 RESID 6 (T): CA 58.590 58.590 60.888 -2.298 RESID 6 (T): CB 70.930 70.930 71.961 -1.031 RESID 6 (T): H 8.890 8.890 7.947 0.943 RESID 7 (G): N 105.590 105.590 110.095 -4.505 RESID 7 (G): C 172.430 172.430 172.053 0.377 RESID 7 (G): CA 44.320 44.320 43.878 0.442 RESID 7 (G): H 8.760 8.760 8.383 0.377 RESID 8 (G): N 106.530 106.530 109.292 -2.762 RESID 8 (G): C 173.030 173.030 171.938 1.092 RESID 8 (G): CA 45.930 45.930 44.288 1.642 RESID 8 (G): H 9.100 9.100 7.978 1.122 RESID 9 (Y): N 121.730 121.730 118.984 2.746 RESID 9 (Y): C 172.390 172.390 174.299 -1.909 RESID 9 (Y): CA 56.840 56.840 56.272 0.569 RESID 9 (Y): CB 41.080 41.080 41.611 -0.531 RESID 9 (Y): H 8.410 8.410 8.296 0.114 RESID 10 (A): N 128.460 128.460 124.516 3.944 RESID 10 (A): C 174.020 174.020 175.935 -1.915 RESID 10 (A): CA 48.210 48.210 49.354 -1.144 RESID 10 (A): CB 22.220 22.220 22.083 0.137 RESID 10 (A): H 6.910 6.910 8.985 -2.075 RESID 11 (Q): N 118.830 118.830 122.592 -3.762 RESID 11 (Q): C 175.650 175.650 175.471 0.179 RESID 11 (Q): CA 53.830 53.830 54.261 -0.431 RESID 11 (Q): CB 32.060 32.060 32.674 -0.614 RESID 11 (Q): H 8.100 8.100 8.434 -0.334 RESID 12 (S): N 124.200 124.200 119.858 4.342 RESID 12 (S): C 172.710 172.710 173.916 -1.206 RESID 12 (S): CA 57.190 57.190 57.031 0.159 RESID 12 (S): CB 64.180 64.180 65.669 -1.489 RESID 12 (S): H 9.160 9.160 8.526 0.634 RESID 13 (D): N 124.950 124.950 124.451 0.499 RESID 13 (D): C 174.860 174.860 175.754 -0.894 RESID 13 (D): CA 52.960 52.960 54.105 -1.145 RESID 13 (D): CB 42.920 42.920 41.835 1.085 RESID 13 (D): H 9.070 9.070 8.096 0.974 RESID 14 (A): N 128.730 128.730 126.292 2.438 RESID 14 (A): C 176.230 176.230 177.227 -0.997 RESID 14 (A): CA 49.810 49.810 51.704 -1.894 RESID 14 (A): CB 19.500 19.500 20.624 -1.124 RESID 14 (A): H 8.560 8.560 8.157 0.403 RESID 15 (Q): N 122.750 122.750 122.227 0.523 RESID 15 (Q): C 176.660 176.660 176.431 0.229 RESID 15 (Q): CA 57.120 57.120 54.614 2.506 RESID 15 (Q): CB 28.160 28.160 30.644 -2.484 RESID 15 (Q): H 8.340 8.340 8.587 -0.247 RESID 16 (G): N 112.800 112.800 109.251 3.549 RESID 16 (G): C 174.400 174.400 173.810 0.590 RESID 16 (G): CA 45.180 45.180 45.585 -0.405 RESID 16 (G): H 8.650 8.650 8.571 0.079 RESID 17 (Q): N 119.300 119.300 118.506 0.794 RESID 17 (Q): C 175.720 175.720 174.865 0.855 RESID 17 (Q): CA 54.600 54.600 57.336 -2.736 RESID 17 (Q): CB 32.800 32.800 27.138 5.662 RESID 17 (Q): H 8.080 8.080 8.634 -0.554 RESID 18 (M): N 120.170 120.170 115.820 4.350 RESID 18 (M): C 175.400 175.400 174.229 1.171 RESID 18 (M): CA 55.980 55.980 54.679 1.301 RESID 18 (M): CB 35.590 35.590 35.752 -0.161 RESID 18 (M): H 8.370 8.370 7.566 0.804 RESID 19 (N): N 117.900 117.900 119.262 -1.362 RESID 19 (N): C 174.400 174.400 174.883 -0.483 RESID 19 (N): CA 52.300 52.300 51.928 0.372 RESID 19 (N): CB 39.400 39.400 39.789 -0.389 RESID 19 (N): H 7.990 7.990 8.455 -0.465 RESID 20 (K): N 120.800 120.800 120.448 0.352 RESID 20 (K): C 176.410 176.410 176.044 0.366 RESID 20 (K): CA 55.700 55.700 57.066 -1.366 RESID 20 (K): CB 31.900 31.900 33.611 -1.711 RESID 20 (K): H 8.340 8.340 8.534 -0.194 RESID 21 (M): N 120.500 120.500 117.285 3.215 RESID 21 (M): C 175.270 175.270 175.341 -0.071 RESID 21 (M): CA 54.800 54.800 54.451 0.349 RESID 21 (M): CB 34.730 34.730 37.414 -2.684 RESID 21 (M): H 8.580 8.580 7.823 0.757 RESID 22 (G): N 111.280 111.280 107.766 3.514 RESID 22 (G): C 174.030 174.030 172.151 1.879 RESID 22 (G): CA 43.810 43.810 44.036 -0.226 RESID 22 (G): H 8.430 8.430 8.334 0.096 RESID 23 (G): N 120.170 120.170 109.363 10.807 RESID 23 (G): C 171.850 171.850 171.886 -0.036 RESID 23 (G): CA 46.150 46.150 44.008 2.142 RESID 23 (G): H 8.180 8.180 8.092 0.088 RESID 24 (F): N 121.370 121.370 120.672 0.698 RESID 24 (F): C 171.570 171.570 174.616 -3.046 RESID 24 (F): CA 54.730 54.730 56.231 -1.501 RESID 24 (F): CB 43.510 43.510 42.182 1.328 RESID 24 (F): H 9.230 9.230 8.708 0.522 RESID 25 (N): N 118.950 118.950 120.177 -1.227 RESID 25 (N): C 172.080 172.080 173.521 -1.441 RESID 25 (N): CA 50.870 50.870 51.695 -0.825 RESID 25 (N): CB 46.450 46.450 41.646 4.804 RESID 25 (N): H 8.520 8.520 8.592 -0.072 RESID 26 (L): N 126.150 126.150 122.940 3.210 RESID 26 (L): C 175.620 175.620 174.948 0.672 RESID 26 (L): CA 53.490 53.490 53.733 -0.243 RESID 26 (L): CB 46.630 46.630 46.207 0.423 RESID 26 (L): H 9.340 9.340 8.233 1.107 RESID 27 (K): N 117.980 117.980 123.463 -5.483 RESID 27 (K): C 175.120 175.120 175.282 -0.162 RESID 27 (K): CA 55.190 55.190 54.350 0.840 RESID 27 (K): CB 36.570 36.570 36.065 0.505 RESID 27 (K): H 8.850 8.850 8.179 0.671 RESID 28 (Y): N 120.820 120.820 121.030 -0.210 RESID 28 (Y): C 172.480 172.480 174.724 -2.244 RESID 28 (Y): CA 56.280 56.280 56.436 -0.156 RESID 28 (Y): CB 41.900 41.900 42.111 -0.211 RESID 28 (Y): H 8.430 8.430 8.600 -0.170 RESID 29 (R): N 129.660 129.660 121.494 8.166 RESID 29 (R): C 172.780 172.780 174.079 -1.299 RESID 29 (R): CA 53.000 53.000 53.844 -0.844 RESID 29 (R): CB 34.010 34.010 34.948 -0.938 RESID 29 (R): H 8.670 8.670 8.017 0.653 RESID 30 (Y): N 127.210 127.210 122.438 4.772 RESID 30 (Y): C 175.000 175.000 175.558 -0.558 RESID 30 (Y): CA 56.830 56.830 56.810 0.020 RESID 30 (Y): CB 42.140 42.140 40.872 1.268 RESID 30 (Y): H 8.930 8.930 8.187 0.743 RESID 31 (E): N 128.090 128.090 122.614 5.476 RESID 31 (E): C 174.250 174.250 176.507 -2.257 RESID 31 (E): CA 54.630 54.630 55.483 -0.853 RESID 31 (E): CB 32.490 32.490 30.263 2.227 RESID 31 (E): H 8.170 8.170 8.369 -0.199 RESID 32 (E): N 122.610 122.610 124.458 -1.848 RESID 32 (E): C 176.920 176.920 174.988 1.932 RESID 32 (E): CA 54.570 54.570 55.178 -0.608 RESID 32 (E): CB 30.770 30.770 32.440 -1.670 RESID 32 (E): H 9.120 9.120 8.435 0.685 RESID 33 (D): N 121.920 121.920 121.020 0.900 RESID 33 (D): C 176.990 176.990 176.847 0.143 RESID 33 (D): CA 55.870 55.870 53.829 2.041 RESID 33 (D): CB 40.270 40.270 41.583 -1.313 RESID 33 (D): H 8.600 8.600 8.409 0.191 RESID 34 (N): N 115.300 115.300 117.393 -2.093 RESID 34 (N): C 174.280 174.280 176.539 -2.259 RESID 34 (N): CA 53.360 53.360 55.373 -2.013 RESID 34 (N): CB 37.950 37.950 38.505 -0.555 RESID 34 (N): H 8.420 8.420 8.608 -0.188 RESID 35 (S): N 112.970 112.970 113.904 -0.934 RESID 35 (S): CA 54.260 54.260 58.581 -4.321 RESID 35 (S): CB 64.920 64.920 63.437 1.483 RESID 35 (S): H 7.270 7.270 7.948 -0.678 RESID 36 (P): CA 63.360 63.360 62.082 1.278 RESID 36 (P): CB 31.470 31.470 32.787 -1.317 RESID 37 (L): N 123.000 123.000 122.822 0.178 RESID 37 (L): C 176.300 176.300 177.559 -1.259 RESID 37 (L): CA 53.840 53.840 54.308 -0.468 RESID 37 (L): CB 43.690 43.690 43.084 0.606 RESID 37 (L): H 7.910 7.910 8.462 -0.552 RESID 38 (G): N 117.320 117.320 108.417 8.903 RESID 38 (G): C 172.340 172.340 173.458 -1.118 RESID 38 (G): CA 44.430 44.430 44.406 0.025 RESID 38 (G): H 9.110 9.110 8.146 0.964 RESID 39 (V): N 116.550 116.550 125.528 -8.978 RESID 39 (V): C 171.720 171.720 175.026 -3.306 RESID 39 (V): CA 59.000 59.000 61.477 -2.477 RESID 39 (V): CB 35.610 35.610 32.711 2.899 RESID 39 (V): H 7.980 7.980 8.230 -0.250 RESID 40 (I): N 125.640 125.640 126.904 -1.264 RESID 40 (I): C 171.600 171.600 174.898 -3.298 RESID 40 (I): CA 58.540 58.540 59.445 -0.905 RESID 40 (I): CB 44.130 44.130 41.178 2.952 RESID 40 (I): H 9.160 9.160 8.320 0.840 RESID 41 (G): N 111.830 111.830 112.772 -0.942 RESID 41 (G): C 172.000 172.000 171.897 0.103 RESID 41 (G): CA 43.150 43.150 44.086 -0.936 RESID 41 (G): H 8.930 8.930 8.476 0.454 RESID 42 (S): N 116.940 116.940 118.066 -1.126 RESID 42 (S): C 172.100 172.100 172.371 -0.271 RESID 42 (S): CA 56.220 56.220 56.335 -0.115 RESID 42 (S): CB 62.920 62.920 65.710 -2.790 RESID 42 (S): H 9.190 9.190 8.277 0.913 RESID 43 (F): N 129.230 129.230 123.899 5.331 RESID 43 (F): C 172.920 172.920 175.271 -2.351 RESID 43 (F): CA 55.960 55.960 56.120 -0.160 RESID 43 (F): CB 42.430 42.430 42.348 0.082 RESID 43 (F): H 9.300 9.300 8.494 0.806 RESID 44 (T): N 126.530 126.530 118.463 8.067 RESID 44 (T): C 171.340 171.340 173.184 -1.844 RESID 44 (T): CA 60.410 60.410 60.986 -0.577 RESID 44 (T): CB 70.220 70.220 71.415 -1.195 RESID 44 (T): H 8.820 8.820 8.279 0.541 RESID 45 (Y): N 125.840 125.840 125.224 0.616 RESID 45 (Y): C 174.000 174.000 175.554 -1.554 RESID 45 (Y): CA 55.670 55.670 56.240 -0.570 RESID 45 (Y): CB 41.000 41.000 41.854 -0.854 RESID 45 (Y): H 8.210 8.210 8.763 -0.553 RESID 46 (T): N 117.670 117.670 120.374 -2.704 RESID 46 (T): C 171.910 171.910 173.661 -1.751 RESID 46 (T): CA 58.720 58.720 61.050 -2.330 RESID 46 (T): CB 71.710 71.710 71.371 0.339 RESID 46 (T): H 8.550 8.550 8.485 0.065 RESID 47 (E): N 112.160 112.160 122.389 -10.229 RESID 47 (E): CA 54.580 54.580 54.010 0.570 RESID 47 (E): CB 32.670 32.670 34.519 -1.849 RESID 47 (E): H 8.170 8.170 8.781 -0.611 RESID 49 (S): CA 58.210 58.210 59.467 -1.257 RESID 49 (S): CB 64.070 64.070 63.571 0.499 RESID 49 (S): H 174.130 174.130 9.055 165.075 RESID 50 (R): N 124.000 124.000 121.950 2.050 RESID 50 (R): C 176.270 176.270 176.777 -0.507 RESID 50 (R): CA 55.960 55.960 58.126 -2.166 RESID 50 (R): CB 30.980 30.980 30.744 0.236 RESID 50 (R): H 8.600 8.600 8.594 0.006 RESID 51 (T): N 115.720 115.720 115.634 0.086 RESID 51 (T): C 174.400 174.400 173.811 0.589 RESID 51 (T): CA 61.820 61.820 63.768 -1.948 RESID 51 (T): H 8.240 8.240 7.766 0.474 RESID 52 (A): CA 52.000 52.000 49.792 2.208 RESID 52 (A): CB 18.800 18.800 21.346 -2.546 RESID 52 (A): H 175.230 175.230 7.936 167.294 RESID 53 (S): N 113.990 113.990 117.367 -3.377 RESID 53 (S): C 175.360 175.360 175.610 -0.250 RESID 53 (S): CA 58.350 58.350 60.920 -2.570 RESID 53 (S): CB 62.930 62.930 63.166 -0.236 RESID 53 (S): H 8.000 8.000 8.808 -0.808 RESID 54 (S): N 113.510 113.510 115.493 -1.983 RESID 54 (S): C 173.880 173.880 175.549 -1.669 RESID 54 (S): CA 58.500 58.500 59.171 -0.671 RESID 54 (S): CB 62.960 62.960 63.790 -0.830 RESID 54 (S): H 8.050 8.050 8.408 -0.358 RESID 55 (G): N 112.640 112.640 108.783 3.857 RESID 55 (G): CA 44.200 44.200 45.336 -1.135 RESID 55 (G): H 8.140 8.140 8.173 -0.033 RESID 56 (D): CA 54.100 54.100 57.520 -3.420 RESID 56 (D): CB 41.000 41.000 39.651 1.349 RESID 56 (D): H 175.600 175.600 7.769 167.831 RESID 57 (Y): N 121.140 121.140 120.369 0.771 RESID 57 (Y): CA 57.280 57.280 57.680 -0.400 RESID 57 (Y): CB 38.400 38.400 40.328 -1.928 RESID 57 (Y): H 8.150 8.150 8.021 0.129 RESID 59 (K): CA 55.410 55.410 56.100 -0.690 RESID 59 (K): CB 34.220 34.220 35.038 -0.818 RESID 60 (N): N 122.740 122.740 124.804 -2.064 RESID 60 (N): C 175.260 175.260 173.170 2.090 RESID 60 (N): CA 52.200 52.200 52.701 -0.501 RESID 60 (N): CB 40.230 40.230 41.865 -1.635 RESID 60 (N): H 8.360 8.360 8.891 -0.531 RESID 61 (Q): N 120.450 120.450 125.912 -5.462 RESID 61 (Q): C 172.500 172.500 173.564 -1.064 RESID 61 (Q): CA 54.740 54.740 54.567 0.173 RESID 61 (Q): CB 34.840 34.840 32.498 2.342 RESID 61 (Q): H 8.530 8.530 8.296 0.234 RESID 62 (Y): N 123.620 123.620 127.810 -4.190 RESID 62 (Y): C 171.430 171.430 173.450 -2.020 RESID 62 (Y): CA 56.840 56.840 55.792 1.048 RESID 62 (Y): CB 39.930 39.930 42.398 -2.468 RESID 62 (Y): H 8.610 8.610 8.263 0.347 RESID 63 (Y): N 123.920 123.920 128.121 -4.201 RESID 63 (Y): C 174.280 174.280 173.011 1.269 RESID 63 (Y): CA 54.580 54.580 55.556 -0.976 RESID 63 (Y): CB 41.320 41.320 42.292 -0.972 RESID 63 (Y): H 8.400 8.400 7.566 0.834 RESID 64 (G): N 107.510 107.510 113.430 -5.920 RESID 64 (G): C 174.090 174.090 171.494 2.596 RESID 64 (G): CA 44.570 44.570 43.881 0.689 RESID 64 (G): H 8.760 8.760 7.851 0.909 RESID 65 (I): N 128.470 128.470 124.407 4.063 RESID 65 (I): C 174.350 174.350 174.760 -0.410 RESID 65 (I): CA 59.960 59.960 59.741 0.219 RESID 65 (I): CB 39.740 39.740 40.481 -0.741 RESID 65 (I): H 8.900 8.900 8.135 0.765 RESID 66 (T): N 115.890 115.890 123.292 -7.402 RESID 66 (T): C 172.600 172.600 172.749 -0.149 RESID 66 (T): CA 58.670 58.670 60.046 -1.376 RESID 66 (T): CB 73.100 73.100 70.897 2.203 RESID 66 (T): H 8.900 8.900 8.257 0.643 RESID 67 (A): N 119.730 119.730 125.191 -5.461 RESID 67 (A): C 176.670 176.670 175.400 1.270 RESID 67 (A): CA 51.500 51.500 50.539 0.961 RESID 67 (A): CB 22.060 22.060 22.664 -0.604 RESID 67 (A): H 9.370 9.370 8.706 0.664 RESID 68 (G): N 104.240 104.240 106.582 -2.342 RESID 68 (G): CA 45.920 45.920 44.597 1.323 RESID 68 (G): H 8.900 8.900 8.004 0.896 RESID 69 (P): CA 61.040 61.040 61.117 -0.077 RESID 69 (P): CB 32.690 32.690 32.823 -0.133 RESID 70 (A): N 120.220 120.220 127.036 -6.816 RESID 70 (A): C 175.590 175.590 176.335 -0.745 RESID 70 (A): CA 49.490 49.490 51.120 -1.629 RESID 70 (A): CB 20.980 20.980 20.501 0.479 RESID 70 (A): H 7.870 7.870 8.643 -0.773 RESID 71 (Y): N 126.080 126.080 126.586 -0.506 RESID 71 (Y): C 174.090 174.090 174.903 -0.813 RESID 71 (Y): CA 56.120 56.120 57.511 -1.391 RESID 71 (Y): CB 41.920 41.920 42.187 -0.267 RESID 71 (Y): H 9.780 9.780 9.084 0.696 RESID 72 (R): N 131.410 131.410 125.550 5.860 RESID 72 (R): C 174.160 174.160 175.362 -1.202 RESID 72 (R): CA 56.020 56.020 55.083 0.938 RESID 72 (R): CB 29.620 29.620 31.107 -1.487 RESID 72 (R): H 8.770 8.770 7.508 1.262 RESID 73 (I): N 129.550 129.550 120.623 8.927 RESID 73 (I): C 175.730 175.730 175.659 0.071 RESID 73 (I): CA 62.950 62.950 61.806 1.143 RESID 73 (I): CB 38.510 38.510 38.432 0.078 RESID 73 (I): H 8.400 8.400 8.405 -0.005 RESID 74 (N): N 114.870 114.870 123.691 -8.821 RESID 74 (N): C 174.860 174.860 174.734 0.126 RESID 74 (N): CA 51.830 51.830 54.325 -2.494 RESID 74 (N): CB 36.840 36.840 39.056 -2.216 RESID 74 (N): H 7.920 7.920 8.952 -1.032 RESID 75 (D): N 113.980 113.980 118.015 -4.035 RESID 75 (D): C 175.820 175.820 174.404 1.416 RESID 75 (D): CA 56.920 56.920 53.593 3.327 RESID 75 (D): CB 40.230 40.230 40.948 -0.718 RESID 75 (D): H 8.320 8.320 7.901 0.419 RESID 76 (W): N 113.600 113.600 119.897 -6.297 RESID 76 (W): C 176.310 176.310 175.106 1.204 RESID 76 (W): CA 55.410 55.410 57.264 -1.854 RESID 76 (W): CB 31.160 31.160 27.734 3.426 RESID 76 (W): H 7.970 7.970 7.867 0.103 RESID 77 (A): N 125.520 125.520 120.729 4.791 RESID 77 (A): C 175.620 175.620 176.992 -1.372 RESID 77 (A): CA 52.070 52.070 51.433 0.637 RESID 77 (A): CB 21.140 21.140 19.634 1.506 RESID 77 (A): H 7.740 7.740 7.902 -0.162 RESID 78 (S): N 114.140 114.140 116.309 -2.169 RESID 78 (S): C 170.060 170.060 173.439 -3.379 RESID 78 (S): CA 57.250 57.250 59.386 -2.136 RESID 78 (S): CB 65.320 65.320 64.049 1.271 RESID 78 (S): H 8.100 8.100 7.632 0.468 RESID 79 (I): N 120.650 120.650 125.062 -4.412 RESID 79 (I): C 172.470 172.470 174.738 -2.268 RESID 79 (I): CA 58.450 58.450 60.275 -1.825 RESID 79 (I): CB 42.100 42.100 41.279 0.821 RESID 79 (I): H 8.960 8.960 8.038 0.922 RESID 80 (Y): N 120.580 120.580 125.592 -5.012 RESID 80 (Y): C 173.000 173.000 175.418 -2.418 RESID 80 (Y): CA 55.980 55.980 54.418 1.562 RESID 80 (Y): CB 41.030 41.030 41.350 -0.320 RESID 80 (Y): H 8.360 8.360 8.659 -0.299 RESID 81 (G): N 106.140 106.140 109.899 -3.759 RESID 81 (G): C 170.920 170.920 171.996 -1.076 RESID 81 (G): CA 44.000 44.000 43.816 0.184 RESID 81 (G): H 8.050 8.050 8.354 -0.304 RESID 82 (V): N 111.380 111.380 118.830 -7.450 RESID 82 (V): C 174.370 174.370 173.249 1.121 RESID 82 (V): CA 58.180 58.180 58.971 -0.791 RESID 82 (V): CB 35.440 35.440 35.816 -0.376 RESID 82 (V): H 8.490 8.490 8.110 0.380 RESID 83 (V): N 113.660 113.660 116.636 -2.976 RESID 83 (V): C 174.680 174.680 174.611 0.069 RESID 83 (V): CA 59.090 59.090 59.307 -0.217 RESID 83 (V): CB 36.020 36.020 34.581 1.439 RESID 83 (V): H 8.970 8.970 8.309 0.661 RESID 84 (G): N 108.310 108.310 110.709 -2.399 RESID 84 (G): C 171.440 171.440 172.061 -0.621 RESID 84 (G): CA 46.770 46.770 44.294 2.476 RESID 84 (G): H 8.480 8.480 8.093 0.387 RESID 85 (V): N 122.520 122.520 119.480 3.040 RESID 85 (V): C 172.560 172.560 175.038 -2.478 RESID 85 (V): CA 59.170 59.170 60.284 -1.114 RESID 85 (V): CB 35.810 35.810 33.921 1.889 RESID 85 (V): H 8.920 8.920 8.139 0.781 RESID 86 (G): N 113.360 113.360 114.972 -1.612 RESID 86 (G): C 172.210 172.210 171.721 0.489 RESID 86 (G): CA 43.280 43.280 43.691 -0.411 RESID 86 (G): H 8.880 8.880 8.720 0.160 RESID 87 (Y): N 123.830 123.830 118.801 5.029 RESID 87 (Y): C 174.030 174.030 173.332 0.698 RESID 87 (Y): CA 55.930 55.930 54.827 1.103 RESID 87 (Y): CB 42.030 42.030 41.291 0.739 RESID 87 (Y): H 9.310 9.310 8.023 1.287 RESID 88 (G): N 112.300 112.300 106.660 5.640 RESID 88 (G): C 170.620 170.620 171.716 -1.096 RESID 88 (G): CA 44.400 44.400 43.574 0.826 RESID 88 (G): H 8.000 8.000 8.270 -0.270 RESID 89 (K): N 122.410 122.410 123.152 -0.742 RESID 89 (K): CA 54.480 54.480 54.288 0.192 RESID 89 (K): H 8.230 8.230 8.170 0.060 RESID 90 (F): C 175.190 175.190 176.083 -0.893 RESID 90 (F): CA 55.030 55.030 57.714 -2.684 RESID 90 (F): CB 40.510 40.510 40.114 0.396 RESID 91 (Q): N 122.380 122.380 123.857 -1.477 RESID 91 (Q): CA 55.330 55.330 54.825 0.505 RESID 91 (Q): CB 29.700 29.700 31.991 -2.291 RESID 91 (Q): H 8.370 8.370 8.099 0.271 RESID 94 (E): N 175.780 175.780 120.524 55.256 RESID 94 (E): CA 57.030 57.030 55.417 1.613 RESID 94 (E): CB 29.460 29.460 31.482 -2.022 RESID 95 (Y): N 120.240 120.240 123.598 -3.358 RESID 95 (Y): CA 55.290 55.290 61.396 -6.106 RESID 95 (Y): CB 37.730 37.730 37.430 0.300 RESID 95 (Y): H 7.830 7.830 8.623 -0.793 RESID 97 (T): CA 62.210 62.210 60.476 1.734 RESID 97 (T): H 174.320 174.320 7.611 166.709 RESID 98 (Y): N 122.540 122.540 120.174 2.366 RESID 98 (Y): C 175.000 175.000 176.655 -1.655 RESID 98 (Y): CA 57.530 57.530 57.341 0.189 RESID 98 (Y): CB 38.350 38.350 40.550 -2.200 RESID 98 (Y): H 8.040 8.040 8.274 -0.234 RESID 101 (D): CA 54.020 54.020 53.664 0.356 RESID 101 (D): CB 39.700 39.700 43.214 -3.514 RESID 101 (D): H 176.040 176.040 8.073 167.967 RESID 102 (T): N 117.650 117.650 120.259 -2.609 RESID 102 (T): C 173.840 173.840 173.579 0.261 RESID 102 (T): CA 61.590 61.590 61.885 -0.295 RESID 102 (T): CB 69.970 69.970 71.439 -1.468 RESID 102 (T): H 8.520 8.520 8.625 -0.105 RESID 103 (S): N 119.470 119.470 119.226 0.244 RESID 103 (S): C 173.580 173.580 173.138 0.442 RESID 103 (S): CA 57.310 57.310 57.072 0.238 RESID 103 (S): H 8.240 8.240 8.589 -0.349 RESID 104 (D): N 122.250 122.250 120.465 1.785 RESID 104 (D): C 173.100 173.100 173.992 -0.892 RESID 104 (D): CA 53.600 53.600 54.017 -0.417 RESID 104 (D): CB 44.060 44.060 42.559 1.502 RESID 104 (D): H 8.270 8.270 8.104 0.166 RESID 105 (Y): N 116.040 116.040 118.505 -2.465 RESID 105 (Y): C 175.860 175.860 176.597 -0.737 RESID 105 (Y): CA 55.550 55.550 56.923 -1.373 RESID 105 (Y): CB 41.630 41.630 41.721 -0.091 RESID 105 (Y): H 8.560 8.560 8.658 -0.098 RESID 106 (G): N 108.500 108.500 108.029 0.471 RESID 106 (G): C 172.030 172.030 171.867 0.163 RESID 106 (G): CA 44.490 44.490 44.048 0.442 RESID 106 (G): H 9.190 9.190 9.074 0.116 RESID 107 (F): N 121.420 121.420 121.910 -0.490 RESID 107 (F): C 175.430 175.430 174.260 1.170 RESID 107 (F): CA 57.540 57.540 56.789 0.751 RESID 107 (F): CB 40.200 40.200 41.465 -1.265 RESID 107 (F): H 8.860 8.860 8.742 0.118 RESID 108 (S): N 123.250 123.250 124.003 -0.753 RESID 108 (S): C 171.430 171.430 172.286 -0.856 RESID 108 (S): CA 56.100 56.100 56.712 -0.612 RESID 108 (S): CB 65.720 65.720 65.295 0.425 RESID 108 (S): H 8.110 8.110 8.253 -0.143 RESID 109 (Y): N 117.840 117.840 125.746 -7.906 RESID 109 (Y): C 173.560 173.560 173.588 -0.028 RESID 109 (Y): CA 55.320 55.320 56.049 -0.729 RESID 109 (Y): CB 39.560 39.560 42.907 -3.346 RESID 109 (Y): H 8.480 8.480 8.227 0.253 RESID 110 (G): N 106.400 106.400 110.574 -4.174 RESID 110 (G): C 171.350 171.350 170.970 0.380 RESID 110 (G): CA 46.160 46.160 43.689 2.471 RESID 110 (G): H 8.980 8.980 7.770 1.210 RESID 111 (A): N 119.140 119.140 120.993 -1.853 RESID 111 (A): C 174.640 174.640 175.009 -0.369 RESID 111 (A): CA 50.970 50.970 50.277 0.693 RESID 111 (A): CB 22.150 22.150 22.716 -0.566 RESID 111 (A): H 8.390 8.390 7.563 0.827 RESID 112 (G): N 106.070 106.070 107.112 -1.042 RESID 112 (G): C 169.770 169.770 171.705 -1.935 RESID 112 (G): CA 45.270 45.270 44.887 0.383 RESID 112 (G): H 7.820 7.820 8.191 -0.371 RESID 113 (L): N 116.370 116.370 119.860 -3.490 RESID 113 (L): C 175.090 175.090 175.566 -0.476 RESID 113 (L): CA 52.690 52.690 53.136 -0.446 RESID 113 (L): CB 46.560 46.560 46.455 0.105 RESID 113 (L): H 8.930 8.930 8.353 0.577 RESID 114 (Q): N 115.860 115.860 118.220 -2.360 RESID 114 (Q): C 176.910 176.910 174.668 2.242 RESID 114 (Q): CA 53.730 53.730 54.255 -0.525 RESID 114 (Q): CB 33.290 33.290 33.038 0.252 RESID 114 (Q): H 7.860 7.860 8.186 -0.326 RESID 115 (F): N 126.580 126.580 123.778 2.802 RESID 115 (F): C 175.740 175.740 172.811 2.929 RESID 115 (F): CA 55.200 55.200 56.843 -1.643 RESID 115 (F): CB 43.370 43.370 41.830 1.540 RESID 115 (F): H 9.750 9.750 8.459 1.291 RESID 116 (N): N 119.920 119.920 125.800 -5.880 RESID 116 (N): CA 51.200 51.200 49.021 2.179 RESID 116 (N): CB 40.650 40.650 41.128 -0.478 RESID 116 (N): H 9.450 9.450 7.840 1.610 RESID 117 (P): CA 63.700 63.700 61.172 2.528 RESID 118 (M): N 110.530 110.530 117.983 -7.453 RESID 118 (M): C 176.130 176.130 176.842 -0.712 RESID 118 (M): CA 53.980 53.980 56.918 -2.938 RESID 118 (M): CB 36.310 36.310 32.681 3.628 RESID 118 (M): H 7.310 7.310 8.252 -0.942 RESID 119 (E): N 120.320 120.320 118.010 2.310 RESID 119 (E): C 176.810 176.810 177.104 -0.294 RESID 119 (E): CA 59.600 59.600 57.404 2.196 RESID 119 (E): CB 29.150 29.150 29.035 0.115 RESID 119 (E): H 9.120 9.120 8.938 0.182 RESID 120 (N): N 112.490 112.490 117.972 -5.482 RESID 120 (N): C 174.080 174.080 176.227 -2.147 RESID 120 (N): CA 53.400 53.400 55.191 -1.791 RESID 120 (N): CB 38.830 38.830 38.245 0.585 RESID 120 (N): H 8.430 8.430 8.635 -0.205 RESID 121 (V): N 117.760 117.760 118.164 -0.404 RESID 121 (V): C 174.750 174.750 175.189 -0.439 RESID 121 (V): CA 60.690 60.690 62.631 -1.941 RESID 121 (V): CB 34.900 34.900 29.954 4.946 RESID 121 (V): H 7.500 7.500 7.305 0.195 RESID 122 (A): N 127.190 127.190 123.600 3.590 RESID 122 (A): C 175.140 175.140 175.416 -0.276 RESID 122 (A): CA 49.390 49.390 50.778 -1.387 RESID 122 (A): CB 22.820 22.820 22.061 0.759 RESID 122 (A): H 8.230 8.230 7.353 0.877 RESID 123 (L): N 120.270 120.270 122.821 -2.551 RESID 123 (L): C 174.310 174.310 175.601 -1.291 RESID 123 (L): CA 53.660 53.660 54.342 -0.682 RESID 123 (L): CB 44.510 44.510 45.885 -1.375 RESID 123 (L): H 8.910 8.910 8.148 0.762 RESID 124 (D): N 127.350 127.350 120.893 6.457 RESID 124 (D): C 171.830 171.830 174.436 -2.606 RESID 124 (D): CA 53.820 53.820 52.806 1.014 RESID 124 (D): CB 47.490 47.490 44.898 2.591 RESID 124 (D): H 8.580 8.580 8.534 0.046 RESID 125 (F): N 123.390 123.390 126.916 -3.526 RESID 125 (F): C 174.130 174.130 173.650 0.480 RESID 125 (F): CA 55.660 55.660 56.438 -0.778 RESID 125 (F): CB 42.700 42.700 42.971 -0.272 RESID 125 (F): H 8.670 8.670 8.464 0.206 RESID 126 (S): N 118.680 118.680 121.637 -2.957 RESID 126 (S): C 169.980 169.980 172.227 -2.247 RESID 126 (S): CA 58.120 58.120 56.844 1.276 RESID 126 (S): CB 66.950 66.950 66.867 0.083 RESID 126 (S): H 9.390 9.390 8.099 1.291 RESID 127 (Y): N 119.080 119.080 119.301 -0.221 RESID 127 (Y): C 174.390 174.390 173.778 0.612 RESID 127 (Y): CA 55.440 55.440 55.064 0.376 RESID 127 (Y): CB 43.100 43.100 41.108 1.992 RESID 127 (Y): H 8.610 8.610 8.503 0.107 RESID 128 (E): N 130.070 130.070 120.346 9.724 RESID 128 (E): C 172.590 172.590 174.733 -2.143 RESID 128 (E): CA 54.130 54.130 54.739 -0.609 RESID 128 (E): CB 33.500 33.500 34.113 -0.613 RESID 128 (E): H 8.510 8.510 8.474 0.036 RESID 129 (Q): N 128.670 128.670 122.863 5.807 RESID 129 (Q): C 173.690 173.690 174.254 -0.564 RESID 129 (Q): CA 53.210 53.210 54.287 -1.077 RESID 129 (Q): CB 31.050 31.050 32.921 -1.871 RESID 129 (Q): H 9.330 9.330 8.673 0.657 RESID 130 (S): N 118.630 118.630 119.985 -1.355 RESID 130 (S): C 174.210 174.210 174.224 -0.014 RESID 130 (S): CA 56.450 56.450 56.369 0.081 RESID 130 (S): CB 66.260 66.260 65.463 0.797 RESID 130 (S): H 8.580 8.580 8.175 0.405 RESID 131 (R): N 126.850 126.850 125.598 1.252 RESID 131 (R): C 174.740 174.740 176.233 -1.493 RESID 131 (R): CA 55.340 55.340 55.406 -0.066 RESID 131 (R): CB 30.910 30.910 31.033 -0.123 RESID 131 (R): H 7.690 7.690 8.604 -0.914 RESID 132 (I): N 129.470 129.470 125.015 4.455 RESID 132 (I): C 175.500 175.500 176.326 -0.826 RESID 132 (I): CA 58.890 58.890 61.464 -2.574 RESID 132 (I): CB 38.320 38.320 37.633 0.687 RESID 132 (I): H 8.730 8.730 8.744 -0.014 RESID 133 (R): N 127.220 127.220 128.525 -1.305 RESID 133 (R): CA 58.110 58.110 55.544 2.567 RESID 133 (R): CB 27.320 27.320 31.043 -3.723 RESID 133 (R): H 9.400 9.400 8.444 0.956 RESID 134 (S): C 173.290 173.290 173.692 -0.402 RESID 134 (S): CA 58.490 58.490 60.016 -1.526 RESID 134 (S): CB 62.860 62.860 63.141 -0.281 RESID 135 (V): N 124.810 124.810 120.733 4.077 RESID 135 (V): C 174.650 174.650 173.942 0.708 RESID 135 (V): CA 61.870 61.870 61.064 0.806 RESID 135 (V): CB 32.060 32.060 35.105 -3.045 RESID 135 (V): H 8.270 8.270 7.322 0.948 RESID 136 (D): N 127.750 127.750 126.988 0.762 RESID 136 (D): C 175.130 175.130 175.075 0.055 RESID 136 (D): CA 54.220 54.220 52.256 1.964 RESID 136 (D): CB 41.750 41.750 42.390 -0.640 RESID 136 (D): H 8.010 8.010 8.336 -0.326 RESID 137 (V): N 124.520 124.520 120.466 4.054 RESID 137 (V): C 174.690 174.690 175.691 -1.001 RESID 137 (V): CA 60.450 60.450 60.969 -0.519 RESID 137 (V): CB 32.800 32.800 32.886 -0.086 RESID 137 (V): H 8.720 8.720 7.825 0.895 RESID 138 (G): N 116.920 116.920 114.448 2.472 RESID 138 (G): C 172.930 172.930 172.651 0.279 RESID 138 (G): CA 44.480 44.480 44.301 0.179 RESID 138 (G): H 8.240 8.240 8.547 -0.307 RESID 139 (T): N 125.070 125.070 122.204 2.866 RESID 139 (T): C 171.920 171.920 173.214 -1.294 RESID 139 (T): CA 60.890 60.890 61.037 -0.147 RESID 139 (T): CB 70.290 70.290 71.712 -1.422 RESID 139 (T): H 8.710 8.710 8.227 0.483 RESID 140 (W): N 125.840 125.840 126.936 -1.096 RESID 140 (W): C 175.070 175.070 175.143 -0.073 RESID 140 (W): CA 55.130 55.130 55.735 -0.605 RESID 140 (W): CB 32.100 32.100 32.180 -0.080 RESID 140 (W): H 8.330 8.330 8.613 -0.283 RESID 141 (I): N 123.240 123.240 121.950 1.290 RESID 141 (I): C 174.870 174.870 174.372 0.498 RESID 141 (I): CA 60.390 60.390 59.591 0.799 RESID 141 (I): CB 40.630 40.630 41.822 -1.192 RESID 141 (I): H 8.980 8.980 8.740 0.240 RESID 142 (A): N 127.680 127.680 128.649 -0.969 RESID 142 (A): C 175.700 175.700 176.016 -0.316 RESID 142 (A): CA 50.530 50.530 50.169 0.361 RESID 142 (A): CB 22.210 22.210 22.335 -0.125 RESID 142 (A): H 8.350 8.350 8.486 -0.136 RESID 143 (G): N 109.030 109.030 110.419 -1.389 RESID 143 (G): C 172.090 172.090 171.995 0.095 RESID 143 (G): CA 45.430 45.430 44.138 1.292 RESID 143 (G): H 9.520 9.520 8.557 0.963 RESID 144 (V): N 114.110 114.110 120.432 -6.322 RESID 144 (V): C 174.010 174.010 174.919 -0.909 RESID 144 (V): CA 58.270 58.270 60.063 -1.793 RESID 144 (V): CB 35.490 35.490 35.345 0.145 RESID 144 (V): H 8.750 8.750 8.615 0.135 RESID 145 (G): N 107.360 107.360 112.376 -5.016 RESID 145 (G): C 171.210 171.210 171.692 -0.482 RESID 145 (G): CA 46.770 46.770 44.736 2.034 RESID 145 (G): H 8.590 8.590 8.542 0.048 RESID 146 (Y): N 121.960 121.960 114.703 7.257 RESID 146 (Y): C 172.440 172.440 173.655 -1.215 RESID 146 (Y): CA 55.250 55.250 55.328 -0.078 RESID 146 (Y): CB 44.270 44.270 41.823 2.447 RESID 146 (Y): H 8.370 8.370 7.774 0.596 RESID 147 (R): N 129.590 129.590 121.788 7.802 RESID 147 (R): C 173.850 173.850 176.161 -2.311 RESID 147 (R): CA 53.360 53.360 54.906 -1.546 RESID 147 (R): CB 32.420 32.420 33.502 -1.082 RESID 147 (R): H 7.690 7.690 8.425 -0.735 N HA C CA CB H RESID 3 (S): 6.542 ----- 0.031 -0.530 -0.240 1.295 RESID 4 (T): 4.971 ----- 1.118 1.521 -1.227 0.609 RESID 5 (V): 7.147 ----- -0.101 -0.561 -0.656 1.004 RESID 6 (T): -6.067 ----- -0.302 -2.298 -1.031 0.943 RESID 7 (G): -4.505 ----- 0.377 0.442 ----- 0.377 RESID 8 (G): -2.762 ----- 1.092 1.642 ----- 1.122 RESID 9 (Y): 2.746 ----- -1.909 0.569 -0.531 0.114 RESID 10 (A): 3.944 ----- -1.915 -1.144 0.137 -2.075 RESID 11 (Q): -3.762 ----- 0.179 -0.431 -0.614 -0.334 RESID 12 (S): 4.342 ----- -1.206 0.159 -1.489 0.634 RESID 13 (D): 0.499 ----- -0.894 -1.145 1.085 0.974 RESID 14 (A): 2.438 ----- -0.997 -1.894 -1.124 0.403 RESID 15 (Q): 0.523 ----- 0.229 2.506 -2.484 -0.247 RESID 16 (G): 3.549 ----- 0.590 -0.405 ----- 0.079 RESID 17 (Q): 0.794 ----- 0.855 -2.736 5.662 -0.554 RESID 18 (M): 4.350 ----- 1.171 1.301 -0.161 0.804 RESID 19 (N): -1.362 ----- -0.483 0.372 -0.389 -0.465 RESID 20 (K): 0.352 ----- 0.366 -1.366 -1.711 -0.194 RESID 21 (M): 3.215 ----- -0.071 0.349 -2.684 0.757 RESID 22 (G): 3.514 ----- 1.879 -0.226 ----- 0.096 RESID 23 (G): 10.807 ----- -0.036 2.142 ----- 0.088 RESID 24 (F): 0.698 ----- -3.046 -1.501 1.328 0.522 RESID 25 (N): -1.227 ----- -1.441 -0.825 4.804 -0.072 RESID 26 (L): 3.210 ----- 0.672 -0.243 0.423 1.107 RESID 27 (K): -5.483 ----- -0.162 0.840 0.505 0.671 RESID 28 (Y): -0.210 ----- -2.244 -0.156 -0.211 -0.170 RESID 29 (R): 8.166 ----- -1.299 -0.844 -0.938 0.653 RESID 30 (Y): 4.772 ----- -0.558 0.020 1.268 0.743 RESID 31 (E): 5.476 ----- -2.257 -0.853 2.227 -0.199 RESID 32 (E): -1.848 ----- 1.932 -0.608 -1.670 0.685 RESID 33 (D): 0.900 ----- 0.143 2.041 -1.313 0.191 RESID 34 (N): -2.093 ----- -2.259 -2.013 -0.555 -0.188 RESID 35 (S): -0.934 ----- ----- -4.321 1.483 -0.678 RESID 36 (P): ----- ----- ----- 1.278 -1.317 ----- RESID 37 (L): 0.178 ----- -1.259 -0.468 0.606 -0.552 RESID 38 (G): 8.903 ----- -1.118 0.025 ----- 0.964 RESID 39 (V): -8.978 ----- -3.306 -2.477 2.899 -0.250 RESID 40 (I): -1.264 ----- -3.298 -0.905 2.952 0.840 RESID 41 (G): -0.942 ----- 0.103 -0.936 ----- 0.454 RESID 42 (S): -1.126 ----- -0.271 -0.115 -2.790 0.913 RESID 43 (F): 5.331 ----- -2.351 -0.160 0.082 0.806 RESID 44 (T): 8.067 ----- -1.844 -0.577 -1.195 0.541 RESID 45 (Y): 0.616 ----- -1.554 -0.570 -0.854 -0.553 RESID 46 (T): -2.704 ----- -1.751 -2.330 0.339 0.065 RESID 47 (E): -10.229 ----- ----- 0.570 -1.849 -0.611 RESID 49 (S): ----- ----- ----- -1.257 0.499 165.075 RESID 50 (R): 2.050 ----- -0.507 -2.166 0.236 0.006 RESID 51 (T): 0.086 ----- 0.589 -1.948 ----- 0.474 RESID 52 (A): ----- ----- ----- 2.208 -2.546 167.294 RESID 53 (S): -3.377 ----- -0.250 -2.570 -0.236 -0.808 RESID 54 (S): -1.983 ----- -1.669 -0.671 -0.830 -0.358 RESID 55 (G): 3.857 ----- ----- -1.135 ----- -0.033 RESID 56 (D): ----- ----- ----- -3.420 1.349 167.831 RESID 57 (Y): 0.771 ----- ----- -0.400 -1.928 0.129 RESID 59 (K): ----- ----- ----- -0.690 -0.818 ----- RESID 60 (N): -2.064 ----- 2.090 -0.501 -1.635 -0.531 RESID 61 (Q): -5.462 ----- -1.064 0.173 2.342 0.234 RESID 62 (Y): -4.190 ----- -2.020 1.048 -2.468 0.347 RESID 63 (Y): -4.201 ----- 1.269 -0.976 -0.972 0.834 RESID 64 (G): -5.920 ----- 2.596 0.689 ----- 0.909 RESID 65 (I): 4.063 ----- -0.410 0.219 -0.741 0.765 RESID 66 (T): -7.402 ----- -0.149 -1.376 2.203 0.643 RESID 67 (A): -5.461 ----- 1.270 0.961 -0.604 0.664 RESID 68 (G): -2.342 ----- ----- 1.323 ----- 0.896 RESID 69 (P): ----- ----- ----- -0.077 -0.133 ----- RESID 70 (A): -6.816 ----- -0.745 -1.629 0.479 -0.773 RESID 71 (Y): -0.506 ----- -0.813 -1.391 -0.267 0.696 RESID 72 (R): 5.860 ----- -1.202 0.938 -1.487 1.262 RESID 73 (I): 8.927 ----- 0.071 1.143 0.078 -0.005 RESID 74 (N): -8.821 ----- 0.126 -2.494 -2.216 -1.032 RESID 75 (D): -4.035 ----- 1.416 3.327 -0.718 0.419 RESID 76 (W): -6.297 ----- 1.204 -1.854 3.426 0.103 RESID 77 (A): 4.791 ----- -1.372 0.637 1.506 -0.162 RESID 78 (S): -2.169 ----- -3.379 -2.136 1.271 0.468 RESID 79 (I): -4.412 ----- -2.268 -1.825 0.821 0.922 RESID 80 (Y): -5.012 ----- -2.418 1.562 -0.320 -0.299 RESID 81 (G): -3.759 ----- -1.076 0.184 ----- -0.304 RESID 82 (V): -7.450 ----- 1.121 -0.791 -0.376 0.380 RESID 83 (V): -2.976 ----- 0.069 -0.217 1.439 0.661 RESID 84 (G): -2.399 ----- -0.621 2.476 ----- 0.387 RESID 85 (V): 3.040 ----- -2.478 -1.114 1.889 0.781 RESID 86 (G): -1.612 ----- 0.489 -0.411 ----- 0.160 RESID 87 (Y): 5.029 ----- 0.698 1.103 0.739 1.287 RESID 88 (G): 5.640 ----- -1.096 0.826 ----- -0.270 RESID 89 (K): -0.742 ----- ----- 0.192 ----- 0.060 RESID 90 (F): ----- ----- -0.893 -2.684 0.396 ----- RESID 91 (Q): -1.477 ----- ----- 0.505 -2.291 0.271 RESID 94 (E): 55.256 ----- ----- 1.613 -2.022 ----- RESID 95 (Y): -3.358 ----- ----- -6.106 0.300 -0.793 RESID 97 (T): ----- ----- ----- 1.734 ----- 166.709 RESID 98 (Y): 2.366 ----- -1.655 0.189 -2.200 -0.234 RESID 101 (D): ----- ----- ----- 0.356 -3.514 167.967 RESID 102 (T): -2.609 ----- 0.261 -0.295 -1.468 -0.105 RESID 103 (S): 0.244 ----- 0.442 0.238 ----- -0.349 RESID 104 (D): 1.785 ----- -0.892 -0.417 1.502 0.166 RESID 105 (Y): -2.465 ----- -0.737 -1.373 -0.091 -0.098 RESID 106 (G): 0.471 ----- 0.163 0.442 ----- 0.116 RESID 107 (F): -0.490 ----- 1.170 0.751 -1.265 0.118 RESID 108 (S): -0.753 ----- -0.856 -0.612 0.425 -0.143 RESID 109 (Y): -7.906 ----- -0.028 -0.729 -3.346 0.253 RESID 110 (G): -4.174 ----- 0.380 2.471 ----- 1.210 RESID 111 (A): -1.853 ----- -0.369 0.693 -0.566 0.827 RESID 112 (G): -1.042 ----- -1.935 0.383 ----- -0.371 RESID 113 (L): -3.490 ----- -0.476 -0.446 0.105 0.577 RESID 114 (Q): -2.360 ----- 2.242 -0.525 0.252 -0.326 RESID 115 (F): 2.802 ----- 2.929 -1.643 1.540 1.291 RESID 116 (N): -5.880 ----- ----- 2.179 -0.478 1.610 RESID 117 (P): ----- ----- ----- 2.528 ----- ----- RESID 118 (M): -7.453 ----- -0.712 -2.938 3.628 -0.942 RESID 119 (E): 2.310 ----- -0.294 2.196 0.115 0.182 RESID 120 (N): -5.482 ----- -2.147 -1.791 0.585 -0.205 RESID 121 (V): -0.404 ----- -0.439 -1.941 4.946 0.195 RESID 122 (A): 3.590 ----- -0.276 -1.387 0.759 0.877 RESID 123 (L): -2.551 ----- -1.291 -0.682 -1.375 0.762 RESID 124 (D): 6.457 ----- -2.606 1.014 2.591 0.046 RESID 125 (F): -3.526 ----- 0.480 -0.778 -0.272 0.206 RESID 126 (S): -2.957 ----- -2.247 1.276 0.083 1.291 RESID 127 (Y): -0.221 ----- 0.612 0.376 1.992 0.107 RESID 128 (E): 9.724 ----- -2.143 -0.609 -0.613 0.036 RESID 129 (Q): 5.807 ----- -0.564 -1.077 -1.871 0.657 RESID 130 (S): -1.355 ----- -0.014 0.081 0.797 0.405 RESID 131 (R): 1.252 ----- -1.493 -0.066 -0.123 -0.914 RESID 132 (I): 4.455 ----- -0.826 -2.574 0.687 -0.014 RESID 133 (R): -1.305 ----- ----- 2.567 -3.723 0.956 RESID 134 (S): ----- ----- -0.402 -1.526 -0.281 ----- RESID 135 (V): 4.077 ----- 0.708 0.806 -3.045 0.948 RESID 136 (D): 0.762 ----- 0.055 1.964 -0.640 -0.326 RESID 137 (V): 4.054 ----- -1.001 -0.519 -0.086 0.895 RESID 138 (G): 2.472 ----- 0.279 0.179 ----- -0.307 RESID 139 (T): 2.866 ----- -1.294 -0.147 -1.422 0.483 RESID 140 (W): -1.096 ----- -0.073 -0.605 -0.080 -0.283 RESID 141 (I): 1.290 ----- 0.498 0.799 -1.192 0.240 RESID 142 (A): -0.969 ----- -0.316 0.361 -0.125 -0.136 RESID 143 (G): -1.389 ----- 0.095 1.292 ----- 0.963 RESID 144 (V): -6.322 ----- -0.909 -1.793 0.145 0.135 RESID 145 (G): -5.016 ----- -0.482 2.034 ----- 0.048 RESID 146 (Y): 7.257 ----- -1.215 -0.078 2.447 0.596 RESID 147 (R): 7.802 ----- -2.311 -1.546 -1.082 -0.735 DATA CS_STAT_INFO N RMS: 6.570 ppm Count: 128 Average Difference: -0.366 +/- 6.586 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 119 Average Difference: 0.491 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.514 ppm Count: 139 Average Difference: 0.261 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 114 Average Difference: 0.077 +/- 1.727 ppm DATA CS_STAT_INFO HN RMS: 32.504 ppm Count: 132 Average Difference: -6.557 +/- 31.957 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 112.187 2.093 RESID 2 (T): C 173.570 173.570 173.605 -0.035 RESID 2 (T): CA 61.040 61.040 60.749 0.291 RESID 2 (T): CB 71.930 71.930 70.481 1.448 RESID 2 (T): H 8.490 8.490 7.936 0.554 RESID 3 (S): N 122.430 122.430 115.331 7.099 RESID 3 (S): C 172.590 172.590 172.005 0.585 RESID 3 (S): CA 56.760 56.760 57.172 -0.412 RESID 3 (S): CB 65.480 65.480 65.207 0.273 RESID 3 (S): H 9.000 9.000 8.422 0.578 RESID 4 (T): N 117.240 117.240 116.515 0.725 RESID 4 (T): C 174.640 174.640 173.198 1.442 RESID 4 (T): CA 61.390 61.390 61.685 -0.295 RESID 4 (T): CB 70.680 70.680 71.734 -1.054 RESID 4 (T): H 8.610 8.610 7.892 0.718 RESID 5 (V): N 129.440 129.440 121.924 7.516 RESID 5 (V): C 174.770 174.770 174.580 0.190 RESID 5 (V): CA 59.760 59.760 59.765 -0.005 RESID 5 (V): CB 33.490 33.490 34.446 -0.956 RESID 5 (V): H 8.750 8.750 8.422 0.328 RESID 6 (T): N 116.430 116.430 122.924 -6.494 RESID 6 (T): C 172.930 172.930 173.553 -0.623 RESID 6 (T): CA 58.590 58.590 61.184 -2.594 RESID 6 (T): CB 70.930 70.930 72.293 -1.363 RESID 6 (T): H 8.890 8.890 8.086 0.804 RESID 7 (G): N 105.590 105.590 110.552 -4.962 RESID 7 (G): C 172.430 172.430 172.131 0.299 RESID 7 (G): CA 44.320 44.320 43.891 0.429 RESID 7 (G): H 8.760 8.760 8.386 0.374 RESID 8 (G): N 106.530 106.530 110.103 -3.573 RESID 8 (G): C 173.030 173.030 171.959 1.071 RESID 8 (G): CA 45.930 45.930 45.436 0.494 RESID 8 (G): H 9.100 9.100 8.122 0.978 RESID 9 (Y): N 121.730 121.730 116.610 5.120 RESID 9 (Y): C 172.390 172.390 172.982 -0.592 RESID 9 (Y): CA 56.840 56.840 54.814 2.026 RESID 9 (Y): CB 41.080 41.080 41.685 -0.605 RESID 9 (Y): H 8.410 8.410 7.833 0.577 RESID 10 (A): N 128.460 128.460 120.809 7.651 RESID 10 (A): C 174.020 174.020 175.955 -1.935 RESID 10 (A): CA 48.210 48.210 49.966 -1.756 RESID 10 (A): CB 22.220 22.220 22.575 -0.355 RESID 10 (A): H 6.910 6.910 8.668 -1.758 RESID 11 (Q): N 118.830 118.830 120.081 -1.251 RESID 11 (Q): C 175.650 175.650 175.348 0.302 RESID 11 (Q): CA 53.830 53.830 53.655 0.175 RESID 11 (Q): CB 32.060 32.060 32.781 -0.721 RESID 11 (Q): H 8.100 8.100 8.310 -0.210 RESID 12 (S): N 124.200 124.200 119.139 5.061 RESID 12 (S): C 172.710 172.710 173.565 -0.855 RESID 12 (S): CA 57.190 57.190 57.328 -0.138 RESID 12 (S): CB 64.180 64.180 65.789 -1.609 RESID 12 (S): H 9.160 9.160 8.584 0.576 RESID 13 (D): N 124.950 124.950 123.972 0.978 RESID 13 (D): C 174.860 174.860 174.878 -0.018 RESID 13 (D): CA 52.960 52.960 53.525 -0.565 RESID 13 (D): CB 42.920 42.920 42.483 0.437 RESID 13 (D): H 9.070 9.070 8.166 0.904 RESID 14 (A): N 128.730 128.730 127.501 1.229 RESID 14 (A): C 176.230 176.230 176.892 -0.662 RESID 14 (A): CA 49.810 49.810 51.199 -1.389 RESID 14 (A): CB 19.500 19.500 20.788 -1.288 RESID 14 (A): H 8.560 8.560 8.267 0.293 RESID 15 (Q): N 122.750 122.750 122.168 0.582 RESID 15 (Q): C 176.660 176.660 176.646 0.014 RESID 15 (Q): CA 57.120 57.120 55.004 2.116 RESID 15 (Q): CB 28.160 28.160 30.413 -2.253 RESID 15 (Q): H 8.340 8.340 8.527 -0.187 RESID 16 (G): N 112.800 112.800 110.694 2.106 RESID 16 (G): C 174.400 174.400 173.955 0.445 RESID 16 (G): CA 45.180 45.180 45.887 -0.707 RESID 16 (G): H 8.650 8.650 8.740 -0.090 RESID 17 (Q): N 119.300 119.300 122.537 -3.237 RESID 17 (Q): C 175.720 175.720 175.064 0.656 RESID 17 (Q): CA 54.600 54.600 56.482 -1.882 RESID 17 (Q): CB 32.800 32.800 29.614 3.186 RESID 17 (Q): H 8.080 8.080 8.137 -0.057 RESID 18 (M): N 120.170 120.170 119.805 0.365 RESID 18 (M): C 175.400 175.400 174.659 0.741 RESID 18 (M): CA 55.980 55.980 54.670 1.310 RESID 18 (M): CB 35.590 35.590 35.223 0.367 RESID 18 (M): H 8.370 8.370 7.935 0.435 RESID 19 (N): N 117.900 117.900 119.624 -1.724 RESID 19 (N): C 174.400 174.400 174.812 -0.412 RESID 19 (N): CA 52.300 52.300 52.377 -0.077 RESID 19 (N): CB 39.400 39.400 39.282 0.118 RESID 19 (N): H 7.990 7.990 8.325 -0.335 RESID 20 (K): N 120.800 120.800 119.124 1.676 RESID 20 (K): C 176.410 176.410 176.328 0.082 RESID 20 (K): CA 55.700 55.700 57.231 -1.531 RESID 20 (K): CB 31.900 31.900 33.085 -1.185 RESID 20 (K): H 8.340 8.340 8.246 0.094 RESID 21 (M): N 120.500 120.500 119.363 1.137 RESID 21 (M): C 175.270 175.270 175.655 -0.385 RESID 21 (M): CA 54.800 54.800 54.793 0.007 RESID 21 (M): CB 34.730 34.730 36.276 -1.546 RESID 21 (M): H 8.580 8.580 7.782 0.798 RESID 22 (G): N 111.280 111.280 108.772 2.508 RESID 22 (G): C 174.030 174.030 172.353 1.677 RESID 22 (G): CA 43.810 43.810 43.738 0.072 RESID 22 (G): H 8.430 8.430 8.286 0.144 RESID 23 (G): N 120.170 120.170 109.563 10.607 RESID 23 (G): C 171.850 171.850 171.997 -0.147 RESID 23 (G): CA 46.150 46.150 43.919 2.232 RESID 23 (G): H 8.180 8.180 8.032 0.148 RESID 24 (F): N 121.370 121.370 120.231 1.139 RESID 24 (F): C 171.570 171.570 174.887 -3.317 RESID 24 (F): CA 54.730 54.730 56.520 -1.790 RESID 24 (F): CB 43.510 43.510 42.315 1.195 RESID 24 (F): H 9.230 9.230 8.589 0.641 RESID 25 (N): N 118.950 118.950 120.361 -1.411 RESID 25 (N): C 172.080 172.080 174.320 -2.240 RESID 25 (N): CA 50.870 50.870 52.624 -1.754 RESID 25 (N): CB 46.450 46.450 42.071 4.379 RESID 25 (N): H 8.520 8.520 8.638 -0.118 RESID 26 (L): N 126.150 126.150 123.667 2.483 RESID 26 (L): C 175.620 175.620 176.008 -0.388 RESID 26 (L): CA 53.490 53.490 53.842 -0.352 RESID 26 (L): CB 46.630 46.630 44.815 1.815 RESID 26 (L): H 9.340 9.340 8.493 0.847 RESID 27 (K): N 117.980 117.980 120.070 -2.090 RESID 27 (K): C 175.120 175.120 175.363 -0.243 RESID 27 (K): CA 55.190 55.190 53.608 1.582 RESID 27 (K): CB 36.570 36.570 35.831 0.739 RESID 27 (K): H 8.850 8.850 8.545 0.305 RESID 28 (Y): N 120.820 120.820 124.051 -3.231 RESID 28 (Y): C 172.480 172.480 173.255 -0.775 RESID 28 (Y): CA 56.280 56.280 57.011 -0.731 RESID 28 (Y): CB 41.900 41.900 42.884 -0.984 RESID 28 (Y): H 8.430 8.430 8.695 -0.265 RESID 29 (R): N 129.660 129.660 127.133 2.527 RESID 29 (R): C 172.780 172.780 173.691 -0.911 RESID 29 (R): CA 53.000 53.000 53.809 -0.809 RESID 29 (R): CB 34.010 34.010 35.053 -1.043 RESID 29 (R): H 8.670 8.670 7.905 0.765 RESID 30 (Y): N 127.210 127.210 125.265 1.945 RESID 30 (Y): C 175.000 175.000 174.092 0.908 RESID 30 (Y): CA 56.830 56.830 56.629 0.201 RESID 30 (Y): CB 42.140 42.140 42.203 -0.063 RESID 30 (Y): H 8.930 8.930 8.201 0.729 RESID 31 (E): N 128.090 128.090 126.601 1.489 RESID 31 (E): C 174.250 174.250 175.363 -1.113 RESID 31 (E): CA 54.630 54.630 55.680 -1.050 RESID 31 (E): CB 32.490 32.490 30.918 1.573 RESID 31 (E): H 8.170 8.170 7.469 0.701 RESID 32 (E): N 122.610 122.610 123.895 -1.285 RESID 32 (E): C 176.920 176.920 175.160 1.760 RESID 32 (E): CA 54.570 54.570 54.801 -0.231 RESID 32 (E): CB 30.770 30.770 32.863 -2.093 RESID 32 (E): H 9.120 9.120 8.452 0.668 RESID 33 (D): N 121.920 121.920 121.530 0.390 RESID 33 (D): C 176.990 176.990 176.768 0.222 RESID 33 (D): CA 55.870 55.870 53.794 2.075 RESID 33 (D): CB 40.270 40.270 41.810 -1.540 RESID 33 (D): H 8.600 8.600 8.475 0.125 RESID 34 (N): N 115.300 115.300 117.252 -1.952 RESID 34 (N): C 174.280 174.280 176.112 -1.832 RESID 34 (N): CA 53.360 53.360 55.816 -2.456 RESID 34 (N): CB 37.950 37.950 38.786 -0.836 RESID 34 (N): H 8.420 8.420 8.624 -0.204 RESID 35 (S): N 112.970 112.970 114.082 -1.112 RESID 35 (S): CA 54.260 54.260 59.291 -5.030 RESID 35 (S): CB 64.920 64.920 62.804 2.116 RESID 35 (S): H 7.270 7.270 8.180 -0.910 RESID 36 (P): CA 63.360 63.360 62.067 1.293 RESID 36 (P): CB 31.470 31.470 32.533 -1.063 RESID 37 (L): N 123.000 123.000 122.971 0.029 RESID 37 (L): C 176.300 176.300 177.359 -1.059 RESID 37 (L): CA 53.840 53.840 54.391 -0.551 RESID 37 (L): CB 43.690 43.690 42.708 0.982 RESID 37 (L): H 7.910 7.910 8.342 -0.432 RESID 38 (G): N 117.320 117.320 108.027 9.293 RESID 38 (G): C 172.340 172.340 173.099 -0.759 RESID 38 (G): CA 44.430 44.430 44.263 0.167 RESID 38 (G): H 9.110 9.110 7.948 1.162 RESID 39 (V): N 116.550 116.550 125.724 -9.174 RESID 39 (V): C 171.720 171.720 175.474 -3.754 RESID 39 (V): CA 59.000 59.000 61.522 -2.522 RESID 39 (V): CB 35.610 35.610 32.931 2.679 RESID 39 (V): H 7.980 7.980 7.824 0.156 RESID 40 (I): N 125.640 125.640 122.437 3.203 RESID 40 (I): C 171.600 171.600 174.681 -3.081 RESID 40 (I): CA 58.540 58.540 58.174 0.366 RESID 40 (I): CB 44.130 44.130 41.531 2.599 RESID 40 (I): H 9.160 9.160 8.376 0.784 RESID 41 (G): N 111.830 111.830 110.710 1.120 RESID 41 (G): C 172.000 172.000 172.260 -0.260 RESID 41 (G): CA 43.150 43.150 44.075 -0.924 RESID 41 (G): H 8.930 8.930 8.538 0.392 RESID 42 (S): N 116.940 116.940 119.357 -2.417 RESID 42 (S): C 172.100 172.100 173.056 -0.956 RESID 42 (S): CA 56.220 56.220 56.858 -0.638 RESID 42 (S): CB 62.920 62.920 66.929 -4.009 RESID 42 (S): H 9.190 9.190 8.228 0.962 RESID 43 (F): N 129.230 129.230 123.148 6.082 RESID 43 (F): C 172.920 172.920 175.613 -2.693 RESID 43 (F): CA 55.960 55.960 56.483 -0.523 RESID 43 (F): CB 42.430 42.430 42.017 0.413 RESID 43 (F): H 9.300 9.300 8.642 0.658 RESID 44 (T): N 126.530 126.530 119.422 7.108 RESID 44 (T): C 171.340 171.340 173.023 -1.683 RESID 44 (T): CA 60.410 60.410 61.170 -0.760 RESID 44 (T): CB 70.220 70.220 71.363 -1.143 RESID 44 (T): H 8.820 8.820 8.517 0.303 RESID 45 (Y): N 125.840 125.840 128.009 -2.169 RESID 45 (Y): C 174.000 174.000 174.040 -0.040 RESID 45 (Y): CA 55.670 55.670 56.071 -0.401 RESID 45 (Y): CB 41.000 41.000 42.808 -1.808 RESID 45 (Y): H 8.210 8.210 8.642 -0.432 RESID 46 (T): N 117.670 117.670 123.774 -6.104 RESID 46 (T): C 171.910 171.910 172.975 -1.065 RESID 46 (T): CA 58.720 58.720 60.837 -2.117 RESID 46 (T): CB 71.710 71.710 70.795 0.915 RESID 46 (T): H 8.550 8.550 7.846 0.704 RESID 47 (E): N 112.160 112.160 124.175 -12.015 RESID 47 (E): CA 54.580 54.580 54.864 -0.284 RESID 47 (E): CB 32.670 32.670 33.649 -0.979 RESID 47 (E): H 8.170 8.170 8.913 -0.743 RESID 49 (S): CA 58.210 58.210 57.554 0.656 RESID 49 (S): CB 64.070 64.070 64.126 -0.056 RESID 49 (S): H 174.130 174.130 8.425 165.705 RESID 50 (R): N 124.000 124.000 126.796 -2.796 RESID 50 (R): C 176.270 176.270 175.762 0.508 RESID 50 (R): CA 55.960 55.960 57.339 -1.379 RESID 50 (R): CB 30.980 30.980 30.725 0.255 RESID 50 (R): H 8.600 8.600 8.850 -0.250 RESID 51 (T): N 115.720 115.720 111.980 3.740 RESID 51 (T): C 174.400 174.400 173.473 0.927 RESID 51 (T): CA 61.820 61.820 60.366 1.454 RESID 51 (T): H 8.240 8.240 7.696 0.544 RESID 52 (A): CA 52.000 52.000 52.026 -0.026 RESID 52 (A): CB 18.800 18.800 19.066 -0.266 RESID 52 (A): H 175.230 175.230 8.227 167.003 RESID 53 (S): N 113.990 113.990 119.356 -5.366 RESID 53 (S): C 175.360 175.360 175.743 -0.383 RESID 53 (S): CA 58.350 58.350 57.448 0.902 RESID 53 (S): CB 62.930 62.930 66.059 -3.129 RESID 53 (S): H 8.000 8.000 8.495 -0.495 RESID 54 (S): N 113.510 113.510 118.967 -5.457 RESID 54 (S): C 173.880 173.880 175.763 -1.883 RESID 54 (S): CA 58.500 58.500 60.699 -2.199 RESID 54 (S): CB 62.960 62.960 63.176 -0.216 RESID 54 (S): H 8.050 8.050 8.815 -0.765 RESID 55 (G): N 112.640 112.640 108.758 3.882 RESID 55 (G): CA 44.200 44.200 44.697 -0.497 RESID 55 (G): H 8.140 8.140 8.169 -0.029 RESID 56 (D): CA 54.100 54.100 55.199 -1.099 RESID 56 (D): CB 41.000 41.000 40.125 0.875 RESID 56 (D): H 175.600 175.600 7.601 167.999 RESID 57 (Y): N 121.140 121.140 119.376 1.764 RESID 57 (Y): CA 57.280 57.280 57.797 -0.517 RESID 57 (Y): CB 38.400 38.400 39.350 -0.950 RESID 57 (Y): H 8.150 8.150 8.381 -0.231 RESID 59 (K): CA 55.410 55.410 56.417 -1.007 RESID 59 (K): CB 34.220 34.220 34.069 0.151 RESID 60 (N): N 122.740 122.740 117.433 5.307 RESID 60 (N): C 175.260 175.260 174.442 0.818 RESID 60 (N): CA 52.200 52.200 52.152 0.048 RESID 60 (N): CB 40.230 40.230 41.079 -0.849 RESID 60 (N): H 8.360 8.360 8.079 0.281 RESID 61 (Q): N 120.450 120.450 120.479 -0.029 RESID 61 (Q): C 172.500 172.500 173.839 -1.339 RESID 61 (Q): CA 54.740 54.740 54.681 0.059 RESID 61 (Q): CB 34.840 34.840 32.950 1.889 RESID 61 (Q): H 8.530 8.530 8.400 0.130 RESID 62 (Y): N 123.620 123.620 123.532 0.088 RESID 62 (Y): C 171.430 171.430 173.424 -1.994 RESID 62 (Y): CA 56.840 56.840 56.305 0.535 RESID 62 (Y): CB 39.930 39.930 42.350 -2.420 RESID 62 (Y): H 8.610 8.610 8.443 0.167 RESID 63 (Y): N 123.920 123.920 127.620 -3.700 RESID 63 (Y): C 174.280 174.280 173.176 1.104 RESID 63 (Y): CA 54.580 54.580 55.670 -1.090 RESID 63 (Y): CB 41.320 41.320 42.721 -1.401 RESID 63 (Y): H 8.400 8.400 7.734 0.666 RESID 64 (G): N 107.510 107.510 113.060 -5.550 RESID 64 (G): C 174.090 174.090 171.221 2.869 RESID 64 (G): CA 44.570 44.570 43.711 0.860 RESID 64 (G): H 8.760 8.760 8.172 0.588 RESID 65 (I): N 128.470 128.470 123.567 4.903 RESID 65 (I): C 174.350 174.350 173.808 0.542 RESID 65 (I): CA 59.960 59.960 58.187 1.773 RESID 65 (I): CB 39.740 39.740 41.798 -2.058 RESID 65 (I): H 8.900 8.900 8.297 0.603 RESID 66 (T): N 115.890 115.890 121.001 -5.111 RESID 66 (T): C 172.600 172.600 172.797 -0.197 RESID 66 (T): CA 58.670 58.670 59.450 -0.780 RESID 66 (T): CB 73.100 73.100 71.699 1.401 RESID 66 (T): H 8.900 8.900 8.271 0.629 RESID 67 (A): N 119.730 119.730 122.718 -2.988 RESID 67 (A): C 176.670 176.670 175.483 1.187 RESID 67 (A): CA 51.500 51.500 50.638 0.862 RESID 67 (A): CB 22.060 22.060 22.480 -0.420 RESID 67 (A): H 9.370 9.370 8.466 0.904 RESID 68 (G): N 104.240 104.240 106.465 -2.225 RESID 68 (G): CA 45.920 45.920 44.641 1.279 RESID 68 (G): H 8.900 8.900 8.048 0.852 RESID 69 (P): CA 61.040 61.040 60.992 0.048 RESID 69 (P): CB 32.690 32.690 32.715 -0.025 RESID 70 (A): N 120.220 120.220 126.962 -6.742 RESID 70 (A): C 175.590 175.590 175.749 -0.159 RESID 70 (A): CA 49.490 49.490 51.150 -1.660 RESID 70 (A): CB 20.980 20.980 20.397 0.583 RESID 70 (A): H 7.870 7.870 8.493 -0.623 RESID 71 (Y): N 126.080 126.080 122.545 3.535 RESID 71 (Y): C 174.090 174.090 175.186 -1.096 RESID 71 (Y): CA 56.120 56.120 57.088 -0.968 RESID 71 (Y): CB 41.920 41.920 41.544 0.376 RESID 71 (Y): H 9.780 9.780 8.740 1.040 RESID 72 (R): N 131.410 131.410 124.783 6.627 RESID 72 (R): C 174.160 174.160 175.179 -1.019 RESID 72 (R): CA 56.020 56.020 55.196 0.824 RESID 72 (R): CB 29.620 29.620 31.102 -1.482 RESID 72 (R): H 8.770 8.770 8.713 0.057 RESID 73 (I): N 129.550 129.550 125.807 3.743 RESID 73 (I): C 175.730 175.730 176.400 -0.670 RESID 73 (I): CA 62.950 62.950 60.633 2.317 RESID 73 (I): CB 38.510 38.510 39.111 -0.601 RESID 73 (I): H 8.400 8.400 8.132 0.268 RESID 74 (N): N 114.870 114.870 123.411 -8.541 RESID 74 (N): C 174.860 174.860 176.159 -1.299 RESID 74 (N): CA 51.830 51.830 55.388 -3.558 RESID 74 (N): CB 36.840 36.840 38.677 -1.837 RESID 74 (N): H 7.920 7.920 8.836 -0.916 RESID 75 (D): N 113.980 113.980 120.386 -6.406 RESID 75 (D): C 175.820 175.820 175.071 0.749 RESID 75 (D): CA 56.920 56.920 52.785 4.135 RESID 75 (D): CB 40.230 40.230 39.320 0.910 RESID 75 (D): H 8.320 8.320 8.088 0.232 RESID 76 (W): N 113.600 113.600 115.781 -2.181 RESID 76 (W): C 176.310 176.310 175.516 0.794 RESID 76 (W): CA 55.410 55.410 57.291 -1.881 RESID 76 (W): CB 31.160 31.160 26.233 4.927 RESID 76 (W): H 7.970 7.970 7.667 0.303 RESID 77 (A): N 125.520 125.520 121.138 4.382 RESID 77 (A): C 175.620 175.620 177.106 -1.486 RESID 77 (A): CA 52.070 52.070 51.003 1.067 RESID 77 (A): CB 21.140 21.140 19.253 1.887 RESID 77 (A): H 7.740 7.740 7.445 0.295 RESID 78 (S): N 114.140 114.140 116.148 -2.008 RESID 78 (S): C 170.060 170.060 173.400 -3.340 RESID 78 (S): CA 57.250 57.250 60.182 -2.932 RESID 78 (S): CB 65.320 65.320 64.229 1.091 RESID 78 (S): H 8.100 8.100 7.638 0.462 RESID 79 (I): N 120.650 120.650 122.033 -1.383 RESID 79 (I): C 172.470 172.470 173.694 -1.224 RESID 79 (I): CA 58.450 58.450 60.132 -1.681 RESID 79 (I): CB 42.100 42.100 41.786 0.313 RESID 79 (I): H 8.960 8.960 8.527 0.433 RESID 80 (Y): N 120.580 120.580 126.750 -6.170 RESID 80 (Y): C 173.000 173.000 173.699 -0.699 RESID 80 (Y): CA 55.980 55.980 55.020 0.959 RESID 80 (Y): CB 41.030 41.030 41.336 -0.306 RESID 80 (Y): H 8.360 8.360 8.377 -0.017 RESID 81 (G): N 106.140 106.140 108.870 -2.730 RESID 81 (G): C 170.920 170.920 172.308 -1.388 RESID 81 (G): CA 44.000 44.000 43.883 0.117 RESID 81 (G): H 8.050 8.050 8.264 -0.213 RESID 82 (V): N 111.380 111.380 117.546 -6.166 RESID 82 (V): C 174.370 174.370 173.448 0.922 RESID 82 (V): CA 58.180 58.180 59.517 -1.337 RESID 82 (V): CB 35.440 35.440 35.680 -0.240 RESID 82 (V): H 8.490 8.490 8.256 0.234 RESID 83 (V): N 113.660 113.660 121.799 -8.139 RESID 83 (V): C 174.680 174.680 174.425 0.255 RESID 83 (V): CA 59.090 59.090 59.117 -0.027 RESID 83 (V): CB 36.020 36.020 35.938 0.082 RESID 83 (V): H 8.970 8.970 8.288 0.682 RESID 84 (G): N 108.310 108.310 114.613 -6.303 RESID 84 (G): C 171.440 171.440 171.589 -0.149 RESID 84 (G): CA 46.770 46.770 44.380 2.390 RESID 84 (G): H 8.480 8.480 8.903 -0.423 RESID 85 (V): N 122.520 122.520 120.097 2.423 RESID 85 (V): C 172.560 172.560 174.162 -1.602 RESID 85 (V): CA 59.170 59.170 58.997 0.173 RESID 85 (V): CB 35.810 35.810 34.769 1.041 RESID 85 (V): H 8.920 8.920 8.246 0.674 RESID 86 (G): N 113.360 113.360 115.762 -2.402 RESID 86 (G): C 172.210 172.210 171.776 0.434 RESID 86 (G): CA 43.280 43.280 43.619 -0.339 RESID 86 (G): H 8.880 8.880 8.530 0.350 RESID 87 (Y): N 123.830 123.830 119.067 4.763 RESID 87 (Y): C 174.030 174.030 173.484 0.546 RESID 87 (Y): CA 55.930 55.930 55.008 0.922 RESID 87 (Y): CB 42.030 42.030 41.563 0.467 RESID 87 (Y): H 9.310 9.310 8.185 1.125 RESID 88 (G): N 112.300 112.300 106.793 5.507 RESID 88 (G): C 170.620 170.620 171.987 -1.367 RESID 88 (G): CA 44.400 44.400 43.735 0.665 RESID 88 (G): H 8.000 8.000 8.694 -0.694 RESID 89 (K): N 122.410 122.410 122.946 -0.536 RESID 89 (K): CA 54.480 54.480 54.181 0.299 RESID 89 (K): H 8.230 8.230 8.436 -0.206 RESID 90 (F): C 175.190 175.190 174.070 1.120 RESID 90 (F): CA 55.030 55.030 56.729 -1.699 RESID 90 (F): CB 40.510 40.510 42.042 -1.532 RESID 91 (Q): N 122.380 122.380 128.901 -6.521 RESID 91 (Q): CA 55.330 55.330 54.944 0.386 RESID 91 (Q): CB 29.700 29.700 30.641 -0.941 RESID 91 (Q): H 8.370 8.370 8.038 0.332 RESID 94 (E): N 175.780 175.780 124.505 51.275 RESID 94 (E): CA 57.030 57.030 57.014 0.015 RESID 94 (E): CB 29.460 29.460 28.760 0.700 RESID 95 (Y): N 120.240 120.240 120.568 -0.328 RESID 95 (Y): CA 55.290 55.290 55.869 -0.579 RESID 95 (Y): CB 37.730 37.730 38.230 -0.499 RESID 95 (Y): H 7.830 7.830 8.273 -0.443 RESID 97 (T): CA 62.210 62.210 59.910 2.300 RESID 97 (T): H 174.320 174.320 7.430 166.890 RESID 98 (Y): N 122.540 122.540 123.452 -0.912 RESID 98 (Y): C 175.000 175.000 177.468 -2.468 RESID 98 (Y): CA 57.530 57.530 61.199 -3.669 RESID 98 (Y): CB 38.350 38.350 38.446 -0.096 RESID 98 (Y): H 8.040 8.040 8.869 -0.829 RESID 101 (D): CA 54.020 54.020 55.201 -1.181 RESID 101 (D): CB 39.700 39.700 41.434 -1.734 RESID 101 (D): H 176.040 176.040 7.582 168.458 RESID 102 (T): N 117.650 117.650 120.064 -2.414 RESID 102 (T): C 173.840 173.840 173.415 0.425 RESID 102 (T): CA 61.590 61.590 62.477 -0.887 RESID 102 (T): CB 69.970 69.970 71.232 -1.262 RESID 102 (T): H 8.520 8.520 8.311 0.209 RESID 103 (S): N 119.470 119.470 120.127 -0.657 RESID 103 (S): C 173.580 173.580 172.743 0.837 RESID 103 (S): CA 57.310 57.310 57.173 0.137 RESID 103 (S): H 8.240 8.240 8.513 -0.273 RESID 104 (D): N 122.250 122.250 125.159 -2.909 RESID 104 (D): C 173.100 173.100 173.974 -0.874 RESID 104 (D): CA 53.600 53.600 54.047 -0.448 RESID 104 (D): CB 44.060 44.060 43.060 1.000 RESID 104 (D): H 8.270 8.270 8.404 -0.134 RESID 105 (Y): N 116.040 116.040 116.264 -0.224 RESID 105 (Y): C 175.860 175.860 174.370 1.490 RESID 105 (Y): CA 55.550 55.550 56.109 -0.559 RESID 105 (Y): CB 41.630 41.630 41.472 0.158 RESID 105 (Y): H 8.560 8.560 8.175 0.385 RESID 106 (G): N 108.500 108.500 107.441 1.059 RESID 106 (G): C 172.030 172.030 171.416 0.614 RESID 106 (G): CA 44.490 44.490 44.036 0.454 RESID 106 (G): H 9.190 9.190 8.696 0.494 RESID 107 (F): N 121.420 121.420 119.294 2.126 RESID 107 (F): C 175.430 175.430 175.662 -0.232 RESID 107 (F): CA 57.540 57.540 56.914 0.625 RESID 107 (F): CB 40.200 40.200 41.280 -1.080 RESID 107 (F): H 8.860 8.860 8.630 0.230 RESID 108 (S): N 123.250 123.250 118.793 4.457 RESID 108 (S): C 171.430 171.430 173.153 -1.723 RESID 108 (S): CA 56.100 56.100 56.806 -0.706 RESID 108 (S): CB 65.720 65.720 66.432 -0.712 RESID 108 (S): H 8.110 8.110 8.988 -0.878 RESID 109 (Y): N 117.840 117.840 123.792 -5.952 RESID 109 (Y): C 173.560 173.560 173.812 -0.252 RESID 109 (Y): CA 55.320 55.320 57.307 -1.987 RESID 109 (Y): CB 39.560 39.560 42.837 -3.277 RESID 109 (Y): H 8.480 8.480 8.490 -0.010 RESID 110 (G): N 106.400 106.400 109.839 -3.439 RESID 110 (G): C 171.350 171.350 171.074 0.276 RESID 110 (G): CA 46.160 46.160 44.627 1.533 RESID 110 (G): H 8.980 8.980 7.785 1.195 RESID 111 (A): N 119.140 119.140 120.149 -1.009 RESID 111 (A): C 174.640 174.640 174.870 -0.230 RESID 111 (A): CA 50.970 50.970 50.612 0.358 RESID 111 (A): CB 22.150 22.150 22.774 -0.624 RESID 111 (A): H 8.390 8.390 8.090 0.300 RESID 112 (G): N 106.070 106.070 106.490 -0.420 RESID 112 (G): C 169.770 169.770 171.637 -1.867 RESID 112 (G): CA 45.270 45.270 44.094 1.176 RESID 112 (G): H 7.820 7.820 7.349 0.471 RESID 113 (L): N 116.370 116.370 119.865 -3.495 RESID 113 (L): C 175.090 175.090 175.696 -0.606 RESID 113 (L): CA 52.690 52.690 53.645 -0.955 RESID 113 (L): CB 46.560 46.560 46.282 0.278 RESID 113 (L): H 8.930 8.930 8.567 0.363 RESID 114 (Q): N 115.860 115.860 120.611 -4.751 RESID 114 (Q): C 176.910 176.910 174.527 2.383 RESID 114 (Q): CA 53.730 53.730 54.645 -0.915 RESID 114 (Q): CB 33.290 33.290 32.531 0.759 RESID 114 (Q): H 7.860 7.860 8.466 -0.606 RESID 115 (F): N 126.580 126.580 126.901 -0.321 RESID 115 (F): C 175.740 175.740 172.907 2.833 RESID 115 (F): CA 55.200 55.200 57.519 -2.319 RESID 115 (F): CB 43.370 43.370 41.915 1.455 RESID 115 (F): H 9.750 9.750 8.846 0.904 RESID 116 (N): N 119.920 119.920 124.830 -4.910 RESID 116 (N): CA 51.200 51.200 50.121 1.079 RESID 116 (N): CB 40.650 40.650 40.186 0.464 RESID 116 (N): H 9.450 9.450 8.089 1.361 RESID 117 (P): CA 63.700 63.700 61.934 1.766 RESID 118 (M): N 110.530 110.530 118.841 -8.311 RESID 118 (M): C 176.130 176.130 177.049 -0.919 RESID 118 (M): CA 53.980 53.980 55.357 -1.377 RESID 118 (M): CB 36.310 36.310 31.892 4.418 RESID 118 (M): H 7.310 7.310 8.192 -0.882 RESID 119 (E): N 120.320 120.320 115.409 4.911 RESID 119 (E): C 176.810 176.810 177.426 -0.616 RESID 119 (E): CA 59.600 59.600 57.203 2.397 RESID 119 (E): CB 29.150 29.150 29.133 0.017 RESID 119 (E): H 9.120 9.120 8.517 0.603 RESID 120 (N): N 112.490 112.490 117.024 -4.534 RESID 120 (N): C 174.080 174.080 176.343 -2.263 RESID 120 (N): CA 53.400 53.400 55.508 -2.108 RESID 120 (N): CB 38.830 38.830 38.015 0.815 RESID 120 (N): H 8.430 8.430 8.995 -0.565 RESID 121 (V): N 117.760 117.760 114.287 3.473 RESID 121 (V): C 174.750 174.750 175.479 -0.729 RESID 121 (V): CA 60.690 60.690 61.838 -1.148 RESID 121 (V): CB 34.900 34.900 29.651 5.249 RESID 121 (V): H 7.500 7.500 7.304 0.196 RESID 122 (A): N 127.190 127.190 123.459 3.731 RESID 122 (A): C 175.140 175.140 175.492 -0.352 RESID 122 (A): CA 49.390 49.390 50.812 -1.422 RESID 122 (A): CB 22.820 22.820 22.187 0.633 RESID 122 (A): H 8.230 8.230 7.276 0.954 RESID 123 (L): N 120.270 120.270 121.642 -1.372 RESID 123 (L): C 174.310 174.310 175.440 -1.130 RESID 123 (L): CA 53.660 53.660 53.260 0.400 RESID 123 (L): CB 44.510 44.510 46.172 -1.662 RESID 123 (L): H 8.910 8.910 8.576 0.334 RESID 124 (D): N 127.350 127.350 120.855 6.495 RESID 124 (D): C 171.830 171.830 174.237 -2.407 RESID 124 (D): CA 53.820 53.820 52.930 0.890 RESID 124 (D): CB 47.490 47.490 44.993 2.497 RESID 124 (D): H 8.580 8.580 8.056 0.524 RESID 125 (F): N 123.390 123.390 123.488 -0.098 RESID 125 (F): C 174.130 174.130 174.403 -0.273 RESID 125 (F): CA 55.660 55.660 56.193 -0.533 RESID 125 (F): CB 42.700 42.700 43.138 -0.438 RESID 125 (F): H 8.670 8.670 8.347 0.323 RESID 126 (S): N 118.680 118.680 116.170 2.510 RESID 126 (S): C 169.980 169.980 172.412 -2.432 RESID 126 (S): CA 58.120 58.120 56.600 1.520 RESID 126 (S): CB 66.950 66.950 66.144 0.805 RESID 126 (S): H 9.390 9.390 8.135 1.255 RESID 127 (Y): N 119.080 119.080 121.638 -2.558 RESID 127 (Y): C 174.390 174.390 174.782 -0.392 RESID 127 (Y): CA 55.440 55.440 56.468 -1.028 RESID 127 (Y): CB 43.100 43.100 41.990 1.110 RESID 127 (Y): H 8.610 8.610 8.611 -0.001 RESID 128 (E): N 130.070 130.070 121.453 8.617 RESID 128 (E): C 172.590 172.590 175.058 -2.468 RESID 128 (E): CA 54.130 54.130 54.311 -0.181 RESID 128 (E): CB 33.500 33.500 33.794 -0.294 RESID 128 (E): H 8.510 8.510 9.059 -0.549 RESID 129 (Q): N 128.670 128.670 124.905 3.765 RESID 129 (Q): C 173.690 173.690 175.359 -1.669 RESID 129 (Q): CA 53.210 53.210 53.711 -0.501 RESID 129 (Q): CB 31.050 31.050 33.167 -2.117 RESID 129 (Q): H 9.330 9.330 8.891 0.439 RESID 130 (S): N 118.630 118.630 118.656 -0.026 RESID 130 (S): C 174.210 174.210 174.219 -0.009 RESID 130 (S): CA 56.450 56.450 57.463 -1.013 RESID 130 (S): CB 66.260 66.260 65.302 0.958 RESID 130 (S): H 8.580 8.580 8.132 0.448 RESID 131 (R): N 126.850 126.850 122.992 3.858 RESID 131 (R): C 174.740 174.740 176.521 -1.781 RESID 131 (R): CA 55.340 55.340 55.645 -0.305 RESID 131 (R): CB 30.910 30.910 31.616 -0.706 RESID 131 (R): H 7.690 7.690 8.839 -1.149 RESID 132 (I): N 129.470 129.470 119.581 9.889 RESID 132 (I): C 175.500 175.500 176.027 -0.527 RESID 132 (I): CA 58.890 58.890 60.908 -2.018 RESID 132 (I): CB 38.320 38.320 37.688 0.632 RESID 132 (I): H 8.730 8.730 8.508 0.222 RESID 133 (R): N 127.220 127.220 128.609 -1.389 RESID 133 (R): CA 58.110 58.110 55.498 2.612 RESID 133 (R): CB 27.320 27.320 31.220 -3.900 RESID 133 (R): H 9.400 9.400 8.534 0.866 RESID 134 (S): C 173.290 173.290 173.196 0.094 RESID 134 (S): CA 58.490 58.490 60.222 -1.732 RESID 134 (S): CB 62.860 62.860 63.151 -0.291 RESID 135 (V): N 124.810 124.810 121.265 3.545 RESID 135 (V): C 174.650 174.650 174.386 0.264 RESID 135 (V): CA 61.870 61.870 61.360 0.510 RESID 135 (V): CB 32.060 32.060 34.172 -2.112 RESID 135 (V): H 8.270 8.270 7.390 0.880 RESID 136 (D): N 127.750 127.750 125.894 1.856 RESID 136 (D): C 175.130 175.130 175.686 -0.556 RESID 136 (D): CA 54.220 54.220 52.971 1.249 RESID 136 (D): CB 41.750 41.750 42.823 -1.073 RESID 136 (D): H 8.010 8.010 8.458 -0.448 RESID 137 (V): N 124.520 124.520 124.504 0.016 RESID 137 (V): C 174.690 174.690 175.571 -0.881 RESID 137 (V): CA 60.450 60.450 61.405 -0.955 RESID 137 (V): CB 32.800 32.800 33.424 -0.624 RESID 137 (V): H 8.720 8.720 7.778 0.942 RESID 138 (G): N 116.920 116.920 114.815 2.105 RESID 138 (G): C 172.930 172.930 173.048 -0.118 RESID 138 (G): CA 44.480 44.480 44.505 -0.025 RESID 138 (G): H 8.240 8.240 8.524 -0.284 RESID 139 (T): N 125.070 125.070 122.469 2.601 RESID 139 (T): C 171.920 171.920 172.941 -1.021 RESID 139 (T): CA 60.890 60.890 61.749 -0.859 RESID 139 (T): CB 70.290 70.290 72.025 -1.735 RESID 139 (T): H 8.710 8.710 8.496 0.214 RESID 140 (W): N 125.840 125.840 129.998 -4.158 RESID 140 (W): C 175.070 175.070 173.953 1.117 RESID 140 (W): CA 55.130 55.130 55.623 -0.492 RESID 140 (W): CB 32.100 32.100 32.808 -0.708 RESID 140 (W): H 8.330 8.330 8.570 -0.240 RESID 141 (I): N 123.240 123.240 120.134 3.106 RESID 141 (I): C 174.870 174.870 172.927 1.943 RESID 141 (I): CA 60.390 60.390 58.152 2.238 RESID 141 (I): CB 40.630 40.630 41.797 -1.167 RESID 141 (I): H 8.980 8.980 8.083 0.897 RESID 142 (A): N 127.680 127.680 124.435 3.245 RESID 142 (A): C 175.700 175.700 175.476 0.224 RESID 142 (A): CA 50.530 50.530 49.897 0.633 RESID 142 (A): CB 22.210 22.210 21.856 0.354 RESID 142 (A): H 8.350 8.350 7.757 0.593 RESID 143 (G): N 109.030 109.030 109.598 -0.568 RESID 143 (G): C 172.090 172.090 171.558 0.532 RESID 143 (G): CA 45.430 45.430 44.136 1.294 RESID 143 (G): H 9.520 9.520 7.885 1.635 RESID 144 (V): N 114.110 114.110 120.368 -6.258 RESID 144 (V): C 174.010 174.010 175.366 -1.356 RESID 144 (V): CA 58.270 58.270 60.678 -2.408 RESID 144 (V): CB 35.490 35.490 34.376 1.114 RESID 144 (V): H 8.750 8.750 8.383 0.367 RESID 145 (G): N 107.360 107.360 112.778 -5.418 RESID 145 (G): C 171.210 171.210 171.560 -0.350 RESID 145 (G): CA 46.770 46.770 43.631 3.139 RESID 145 (G): H 8.590 8.590 8.628 -0.038 RESID 146 (Y): N 121.960 121.960 120.892 1.068 RESID 146 (Y): C 172.440 172.440 173.749 -1.309 RESID 146 (Y): CA 55.250 55.250 56.212 -0.962 RESID 146 (Y): CB 44.270 44.270 43.181 1.089 RESID 146 (Y): H 8.370 8.370 8.461 -0.091 RESID 147 (R): N 129.590 129.590 124.700 4.890 RESID 147 (R): C 173.850 173.850 174.599 -0.749 RESID 147 (R): CA 53.360 53.360 54.521 -1.161 RESID 147 (R): CB 32.420 32.420 32.987 -0.567 RESID 147 (R): H 7.690 7.690 7.691 -0.001 N HA C CA CB H RESID 3 (S): 7.099 ----- 0.585 -0.412 0.273 0.578 RESID 4 (T): 0.725 ----- 1.442 -0.295 -1.054 0.718 RESID 5 (V): 7.516 ----- 0.190 -0.005 -0.956 0.328 RESID 6 (T): -6.494 ----- -0.623 -2.594 -1.363 0.804 RESID 7 (G): -4.962 ----- 0.299 0.429 ----- 0.374 RESID 8 (G): -3.573 ----- 1.071 0.494 ----- 0.978 RESID 9 (Y): 5.120 ----- -0.592 2.026 -0.605 0.577 RESID 10 (A): 7.651 ----- -1.935 -1.756 -0.355 -1.758 RESID 11 (Q): -1.251 ----- 0.302 0.175 -0.721 -0.210 RESID 12 (S): 5.061 ----- -0.855 -0.138 -1.609 0.576 RESID 13 (D): 0.978 ----- -0.018 -0.565 0.437 0.904 RESID 14 (A): 1.229 ----- -0.662 -1.389 -1.288 0.293 RESID 15 (Q): 0.582 ----- 0.014 2.116 -2.253 -0.187 RESID 16 (G): 2.106 ----- 0.445 -0.707 ----- -0.090 RESID 17 (Q): -3.237 ----- 0.656 -1.882 3.186 -0.057 RESID 18 (M): 0.365 ----- 0.741 1.310 0.367 0.435 RESID 19 (N): -1.724 ----- -0.412 -0.077 0.118 -0.335 RESID 20 (K): 1.676 ----- 0.082 -1.531 -1.185 0.094 RESID 21 (M): 1.137 ----- -0.385 0.007 -1.546 0.798 RESID 22 (G): 2.508 ----- 1.677 0.072 ----- 0.144 RESID 23 (G): 10.607 ----- -0.147 2.232 ----- 0.148 RESID 24 (F): 1.139 ----- -3.317 -1.790 1.195 0.641 RESID 25 (N): -1.411 ----- -2.240 -1.754 4.379 -0.118 RESID 26 (L): 2.483 ----- -0.388 -0.352 1.815 0.847 RESID 27 (K): -2.090 ----- -0.243 1.582 0.739 0.305 RESID 28 (Y): -3.231 ----- -0.775 -0.731 -0.984 -0.265 RESID 29 (R): 2.527 ----- -0.911 -0.809 -1.043 0.765 RESID 30 (Y): 1.945 ----- 0.908 0.201 -0.063 0.729 RESID 31 (E): 1.489 ----- -1.113 -1.050 1.573 0.701 RESID 32 (E): -1.285 ----- 1.760 -0.231 -2.093 0.668 RESID 33 (D): 0.390 ----- 0.222 2.075 -1.540 0.125 RESID 34 (N): -1.952 ----- -1.832 -2.456 -0.836 -0.204 RESID 35 (S): -1.112 ----- ----- -5.030 2.116 -0.910 RESID 36 (P): ----- ----- ----- 1.293 -1.063 ----- RESID 37 (L): 0.029 ----- -1.059 -0.551 0.982 -0.432 RESID 38 (G): 9.293 ----- -0.759 0.167 ----- 1.162 RESID 39 (V): -9.174 ----- -3.754 -2.522 2.679 0.156 RESID 40 (I): 3.203 ----- -3.081 0.366 2.599 0.784 RESID 41 (G): 1.120 ----- -0.260 -0.924 ----- 0.392 RESID 42 (S): -2.417 ----- -0.956 -0.638 -4.009 0.962 RESID 43 (F): 6.082 ----- -2.693 -0.523 0.413 0.658 RESID 44 (T): 7.108 ----- -1.683 -0.760 -1.143 0.303 RESID 45 (Y): -2.169 ----- -0.040 -0.401 -1.808 -0.432 RESID 46 (T): -6.104 ----- -1.065 -2.117 0.915 0.704 RESID 47 (E): -12.015 ----- ----- -0.284 -0.979 -0.743 RESID 49 (S): ----- ----- ----- 0.656 -0.056 165.705 RESID 50 (R): -2.796 ----- 0.508 -1.379 0.255 -0.250 RESID 51 (T): 3.740 ----- 0.927 1.454 ----- 0.544 RESID 52 (A): ----- ----- ----- -0.026 -0.266 167.003 RESID 53 (S): -5.366 ----- -0.383 0.902 -3.129 -0.495 RESID 54 (S): -5.457 ----- -1.883 -2.199 -0.216 -0.765 RESID 55 (G): 3.882 ----- ----- -0.497 ----- -0.029 RESID 56 (D): ----- ----- ----- -1.099 0.875 167.999 RESID 57 (Y): 1.764 ----- ----- -0.517 -0.950 -0.231 RESID 59 (K): ----- ----- ----- -1.007 0.151 ----- RESID 60 (N): 5.307 ----- 0.818 0.048 -0.849 0.281 RESID 61 (Q): -0.029 ----- -1.339 0.059 1.889 0.130 RESID 62 (Y): 0.088 ----- -1.994 0.535 -2.420 0.167 RESID 63 (Y): -3.700 ----- 1.104 -1.090 -1.401 0.666 RESID 64 (G): -5.550 ----- 2.869 0.860 ----- 0.588 RESID 65 (I): 4.903 ----- 0.542 1.773 -2.058 0.603 RESID 66 (T): -5.111 ----- -0.197 -0.780 1.401 0.629 RESID 67 (A): -2.988 ----- 1.187 0.862 -0.420 0.904 RESID 68 (G): -2.225 ----- ----- 1.279 ----- 0.852 RESID 69 (P): ----- ----- ----- 0.048 -0.025 ----- RESID 70 (A): -6.742 ----- -0.159 -1.660 0.583 -0.623 RESID 71 (Y): 3.535 ----- -1.096 -0.968 0.376 1.040 RESID 72 (R): 6.627 ----- -1.019 0.824 -1.482 0.057 RESID 73 (I): 3.743 ----- -0.670 2.317 -0.601 0.268 RESID 74 (N): -8.541 ----- -1.299 -3.558 -1.837 -0.916 RESID 75 (D): -6.406 ----- 0.749 4.135 0.910 0.232 RESID 76 (W): -2.181 ----- 0.794 -1.881 4.927 0.303 RESID 77 (A): 4.382 ----- -1.486 1.067 1.887 0.295 RESID 78 (S): -2.008 ----- -3.340 -2.932 1.091 0.462 RESID 79 (I): -1.383 ----- -1.224 -1.681 0.313 0.433 RESID 80 (Y): -6.170 ----- -0.699 0.959 -0.306 -0.017 RESID 81 (G): -2.730 ----- -1.388 0.117 ----- -0.213 RESID 82 (V): -6.166 ----- 0.922 -1.337 -0.240 0.234 RESID 83 (V): -8.139 ----- 0.255 -0.027 0.082 0.682 RESID 84 (G): -6.303 ----- -0.149 2.390 ----- -0.423 RESID 85 (V): 2.423 ----- -1.602 0.173 1.041 0.674 RESID 86 (G): -2.402 ----- 0.434 -0.339 ----- 0.350 RESID 87 (Y): 4.763 ----- 0.546 0.922 0.467 1.125 RESID 88 (G): 5.507 ----- -1.367 0.665 ----- -0.694 RESID 89 (K): -0.536 ----- ----- 0.299 ----- -0.206 RESID 90 (F): ----- ----- 1.120 -1.699 -1.532 ----- RESID 91 (Q): -6.521 ----- ----- 0.386 -0.941 0.332 RESID 94 (E): 51.275 ----- ----- 0.015 0.700 ----- RESID 95 (Y): -0.328 ----- ----- -0.579 -0.499 -0.443 RESID 97 (T): ----- ----- ----- 2.300 ----- 166.890 RESID 98 (Y): -0.912 ----- -2.468 -3.669 -0.096 -0.829 RESID 101 (D): ----- ----- ----- -1.181 -1.734 168.458 RESID 102 (T): -2.414 ----- 0.425 -0.887 -1.262 0.209 RESID 103 (S): -0.657 ----- 0.837 0.137 ----- -0.273 RESID 104 (D): -2.909 ----- -0.874 -0.448 1.000 -0.134 RESID 105 (Y): -0.224 ----- 1.490 -0.559 0.158 0.385 RESID 106 (G): 1.059 ----- 0.614 0.454 ----- 0.494 RESID 107 (F): 2.126 ----- -0.232 0.625 -1.080 0.230 RESID 108 (S): 4.457 ----- -1.723 -0.706 -0.712 -0.878 RESID 109 (Y): -5.952 ----- -0.252 -1.987 -3.277 -0.010 RESID 110 (G): -3.439 ----- 0.276 1.533 ----- 1.195 RESID 111 (A): -1.009 ----- -0.230 0.358 -0.624 0.300 RESID 112 (G): -0.420 ----- -1.867 1.176 ----- 0.471 RESID 113 (L): -3.495 ----- -0.606 -0.955 0.278 0.363 RESID 114 (Q): -4.751 ----- 2.383 -0.915 0.759 -0.606 RESID 115 (F): -0.321 ----- 2.833 -2.319 1.455 0.904 RESID 116 (N): -4.910 ----- ----- 1.079 0.464 1.361 RESID 117 (P): ----- ----- ----- 1.766 ----- ----- RESID 118 (M): -8.311 ----- -0.919 -1.377 4.418 -0.882 RESID 119 (E): 4.911 ----- -0.616 2.397 0.017 0.603 RESID 120 (N): -4.534 ----- -2.263 -2.108 0.815 -0.565 RESID 121 (V): 3.473 ----- -0.729 -1.148 5.249 0.196 RESID 122 (A): 3.731 ----- -0.352 -1.422 0.633 0.954 RESID 123 (L): -1.372 ----- -1.130 0.400 -1.662 0.334 RESID 124 (D): 6.495 ----- -2.407 0.890 2.497 0.524 RESID 125 (F): -0.098 ----- -0.273 -0.533 -0.438 0.323 RESID 126 (S): 2.510 ----- -2.432 1.520 0.805 1.255 RESID 127 (Y): -2.558 ----- -0.392 -1.028 1.110 -0.001 RESID 128 (E): 8.617 ----- -2.468 -0.181 -0.294 -0.549 RESID 129 (Q): 3.765 ----- -1.669 -0.501 -2.117 0.439 RESID 130 (S): -0.026 ----- -0.009 -1.013 0.958 0.448 RESID 131 (R): 3.858 ----- -1.781 -0.305 -0.706 -1.149 RESID 132 (I): 9.889 ----- -0.527 -2.018 0.632 0.222 RESID 133 (R): -1.389 ----- ----- 2.612 -3.900 0.866 RESID 134 (S): ----- ----- 0.094 -1.732 -0.291 ----- RESID 135 (V): 3.545 ----- 0.264 0.510 -2.112 0.880 RESID 136 (D): 1.856 ----- -0.556 1.249 -1.073 -0.448 RESID 137 (V): 0.016 ----- -0.881 -0.955 -0.624 0.942 RESID 138 (G): 2.105 ----- -0.118 -0.025 ----- -0.284 RESID 139 (T): 2.601 ----- -1.021 -0.859 -1.735 0.214 RESID 140 (W): -4.158 ----- 1.117 -0.492 -0.708 -0.240 RESID 141 (I): 3.106 ----- 1.943 2.238 -1.167 0.897 RESID 142 (A): 3.245 ----- 0.224 0.633 0.354 0.593 RESID 143 (G): -0.568 ----- 0.532 1.294 ----- 1.635 RESID 144 (V): -6.258 ----- -1.356 -2.408 1.114 0.367 RESID 145 (G): -5.418 ----- -0.350 3.139 ----- -0.038 RESID 146 (Y): 1.068 ----- -1.309 -0.962 1.089 -0.091 RESID 147 (R): 4.890 ----- -0.749 -1.161 -0.567 -0.001 DATA CS_STAT_INFO N RMS: 6.300 ppm Count: 128 Average Difference: -0.332 +/- 6.316 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 119 Average Difference: 0.416 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 139 Average Difference: 0.212 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 114 Average Difference: 0.069 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 32.550 ppm Count: 132 Average Difference: -6.558 +/- 32.004 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 116.655 -2.375 RESID 2 (T): C 173.570 173.570 173.064 0.506 RESID 2 (T): CA 61.040 61.040 62.095 -1.055 RESID 2 (T): CB 71.930 71.930 70.963 0.967 RESID 2 (T): H 8.490 8.490 8.080 0.410 RESID 3 (S): N 122.430 122.430 117.894 4.536 RESID 3 (S): C 172.590 172.590 172.757 -0.167 RESID 3 (S): CA 56.760 56.760 57.024 -0.264 RESID 3 (S): CB 65.480 65.480 65.267 0.213 RESID 3 (S): H 9.000 9.000 8.485 0.515 RESID 4 (T): N 117.240 117.240 115.563 1.677 RESID 4 (T): C 174.640 174.640 173.359 1.281 RESID 4 (T): CA 61.390 61.390 59.825 1.565 RESID 4 (T): CB 70.680 70.680 71.288 -0.608 RESID 4 (T): H 8.610 8.610 7.981 0.629 RESID 5 (V): N 129.440 129.440 122.845 6.595 RESID 5 (V): C 174.770 174.770 174.702 0.068 RESID 5 (V): CA 59.760 59.760 61.516 -1.756 RESID 5 (V): CB 33.490 33.490 33.732 -0.242 RESID 5 (V): H 8.750 8.750 7.793 0.957 RESID 6 (T): N 116.430 116.430 123.306 -6.876 RESID 6 (T): C 172.930 172.930 173.327 -0.397 RESID 6 (T): CA 58.590 58.590 61.013 -2.423 RESID 6 (T): CB 70.930 70.930 72.078 -1.148 RESID 6 (T): H 8.890 8.890 8.144 0.746 RESID 7 (G): N 105.590 105.590 110.934 -5.344 RESID 7 (G): C 172.430 172.430 172.060 0.370 RESID 7 (G): CA 44.320 44.320 43.918 0.402 RESID 7 (G): H 8.760 8.760 8.391 0.369 RESID 8 (G): N 106.530 106.530 109.785 -3.255 RESID 8 (G): C 173.030 173.030 171.487 1.543 RESID 8 (G): CA 45.930 45.930 44.839 1.091 RESID 8 (G): H 9.100 9.100 8.182 0.918 RESID 9 (Y): N 121.730 121.730 120.428 1.302 RESID 9 (Y): C 172.390 172.390 173.122 -0.732 RESID 9 (Y): CA 56.840 56.840 55.955 0.885 RESID 9 (Y): CB 41.080 41.080 42.626 -1.546 RESID 9 (Y): H 8.410 8.410 8.172 0.238 RESID 10 (A): N 128.460 128.460 127.225 1.235 RESID 10 (A): C 174.020 174.020 174.655 -0.635 RESID 10 (A): CA 48.210 48.210 49.377 -1.167 RESID 10 (A): CB 22.220 22.220 22.765 -0.545 RESID 10 (A): H 6.910 6.910 8.083 -1.173 RESID 11 (Q): N 118.830 118.830 122.535 -3.705 RESID 11 (Q): C 175.650 175.650 174.895 0.755 RESID 11 (Q): CA 53.830 53.830 53.966 -0.136 RESID 11 (Q): CB 32.060 32.060 32.599 -0.539 RESID 11 (Q): H 8.100 8.100 8.342 -0.242 RESID 12 (S): N 124.200 124.200 121.796 2.404 RESID 12 (S): C 172.710 172.710 173.469 -0.759 RESID 12 (S): CA 57.190 57.190 56.082 1.108 RESID 12 (S): CB 64.180 64.180 64.996 -0.816 RESID 12 (S): H 9.160 9.160 8.524 0.636 RESID 13 (D): N 124.950 124.950 127.924 -2.974 RESID 13 (D): C 174.860 174.860 174.537 0.323 RESID 13 (D): CA 52.960 52.960 53.890 -0.930 RESID 13 (D): CB 42.920 42.920 42.915 0.005 RESID 13 (D): H 9.070 9.070 8.223 0.847 RESID 14 (A): N 128.730 128.730 127.535 1.195 RESID 14 (A): C 176.230 176.230 176.508 -0.278 RESID 14 (A): CA 49.810 49.810 51.371 -1.561 RESID 14 (A): CB 19.500 19.500 20.597 -1.097 RESID 14 (A): H 8.560 8.560 8.249 0.311 RESID 15 (Q): N 122.750 122.750 122.149 0.601 RESID 15 (Q): C 176.660 176.660 176.397 0.263 RESID 15 (Q): CA 57.120 57.120 54.746 2.374 RESID 15 (Q): CB 28.160 28.160 30.574 -2.414 RESID 15 (Q): H 8.340 8.340 8.470 -0.130 RESID 16 (G): N 112.800 112.800 109.485 3.315 RESID 16 (G): C 174.400 174.400 173.983 0.417 RESID 16 (G): CA 45.180 45.180 45.641 -0.461 RESID 16 (G): H 8.650 8.650 8.496 0.154 RESID 17 (Q): N 119.300 119.300 117.777 1.523 RESID 17 (Q): C 175.720 175.720 174.935 0.785 RESID 17 (Q): CA 54.600 54.600 57.044 -2.444 RESID 17 (Q): CB 32.800 32.800 27.111 5.689 RESID 17 (Q): H 8.080 8.080 8.840 -0.760 RESID 18 (M): N 120.170 120.170 116.523 3.647 RESID 18 (M): C 175.400 175.400 174.443 0.957 RESID 18 (M): CA 55.980 55.980 54.299 1.681 RESID 18 (M): CB 35.590 35.590 36.003 -0.413 RESID 18 (M): H 8.370 8.370 7.689 0.681 RESID 19 (N): N 117.900 117.900 119.602 -1.702 RESID 19 (N): C 174.400 174.400 174.120 0.280 RESID 19 (N): CA 52.300 52.300 52.188 0.112 RESID 19 (N): CB 39.400 39.400 39.553 -0.153 RESID 19 (N): H 7.990 7.990 8.467 -0.477 RESID 20 (K): N 120.800 120.800 120.632 0.168 RESID 20 (K): C 176.410 176.410 176.018 0.392 RESID 20 (K): CA 55.700 55.700 56.489 -0.789 RESID 20 (K): CB 31.900 31.900 33.952 -2.052 RESID 20 (K): H 8.340 8.340 8.522 -0.182 RESID 21 (M): N 120.500 120.500 117.731 2.769 RESID 21 (M): C 175.270 175.270 174.851 0.419 RESID 21 (M): CA 54.800 54.800 54.648 0.152 RESID 21 (M): CB 34.730 34.730 37.732 -3.002 RESID 21 (M): H 8.580 8.580 7.980 0.600 RESID 22 (G): N 111.280 111.280 108.220 3.060 RESID 22 (G): C 174.030 174.030 172.278 1.752 RESID 22 (G): CA 43.810 43.810 44.039 -0.229 RESID 22 (G): H 8.430 8.430 8.309 0.121 RESID 23 (G): N 120.170 120.170 110.861 9.309 RESID 23 (G): C 171.850 171.850 172.002 -0.152 RESID 23 (G): CA 46.150 46.150 43.177 2.973 RESID 23 (G): H 8.180 8.180 7.777 0.403 RESID 24 (F): N 121.370 121.370 121.323 0.047 RESID 24 (F): C 171.570 171.570 174.658 -3.088 RESID 24 (F): CA 54.730 54.730 56.859 -2.129 RESID 24 (F): CB 43.510 43.510 41.848 1.662 RESID 24 (F): H 9.230 9.230 8.666 0.564 RESID 25 (N): N 118.950 118.950 121.460 -2.510 RESID 25 (N): C 172.080 172.080 173.654 -1.574 RESID 25 (N): CA 50.870 50.870 52.098 -1.228 RESID 25 (N): CB 46.450 46.450 42.387 4.063 RESID 25 (N): H 8.520 8.520 8.524 -0.004 RESID 26 (L): N 126.150 126.150 124.439 1.711 RESID 26 (L): C 175.620 175.620 175.154 0.466 RESID 26 (L): CA 53.490 53.490 53.264 0.226 RESID 26 (L): CB 46.630 46.630 44.833 1.797 RESID 26 (L): H 9.340 9.340 8.391 0.949 RESID 27 (K): N 117.980 117.980 122.763 -4.783 RESID 27 (K): C 175.120 175.120 174.427 0.693 RESID 27 (K): CA 55.190 55.190 54.556 0.634 RESID 27 (K): CB 36.570 36.570 36.627 -0.057 RESID 27 (K): H 8.850 8.850 8.241 0.609 RESID 28 (Y): N 120.820 120.820 122.979 -2.159 RESID 28 (Y): C 172.480 172.480 174.923 -2.443 RESID 28 (Y): CA 56.280 56.280 56.118 0.162 RESID 28 (Y): CB 41.900 41.900 42.003 -0.103 RESID 28 (Y): H 8.430 8.430 8.676 -0.246 RESID 29 (R): N 129.660 129.660 119.419 10.241 RESID 29 (R): C 172.780 172.780 174.458 -1.678 RESID 29 (R): CA 53.000 53.000 54.223 -1.223 RESID 29 (R): CB 34.010 34.010 34.727 -0.717 RESID 29 (R): H 8.670 8.670 8.411 0.259 RESID 30 (Y): N 127.210 127.210 121.037 6.173 RESID 30 (Y): C 175.000 175.000 175.309 -0.309 RESID 30 (Y): CA 56.830 56.830 56.683 0.147 RESID 30 (Y): CB 42.140 42.140 40.785 1.355 RESID 30 (Y): H 8.930 8.930 8.332 0.598 RESID 31 (E): N 128.090 128.090 122.687 5.403 RESID 31 (E): C 174.250 174.250 176.257 -2.007 RESID 31 (E): CA 54.630 54.630 55.527 -0.897 RESID 31 (E): CB 32.490 32.490 30.454 2.036 RESID 31 (E): H 8.170 8.170 8.624 -0.454 RESID 32 (E): N 122.610 122.610 122.977 -0.367 RESID 32 (E): C 176.920 176.920 175.514 1.406 RESID 32 (E): CA 54.570 54.570 55.085 -0.515 RESID 32 (E): CB 30.770 30.770 32.578 -1.808 RESID 32 (E): H 9.120 9.120 8.537 0.583 RESID 33 (D): N 121.920 121.920 121.822 0.098 RESID 33 (D): C 176.990 176.990 176.719 0.271 RESID 33 (D): CA 55.870 55.870 53.466 2.404 RESID 33 (D): CB 40.270 40.270 41.855 -1.585 RESID 33 (D): H 8.600 8.600 8.486 0.114 RESID 34 (N): N 115.300 115.300 117.599 -2.299 RESID 34 (N): C 174.280 174.280 176.240 -1.960 RESID 34 (N): CA 53.360 53.360 55.701 -2.341 RESID 34 (N): CB 37.950 37.950 38.653 -0.703 RESID 34 (N): H 8.420 8.420 8.518 -0.098 RESID 35 (S): N 112.970 112.970 114.331 -1.361 RESID 35 (S): CA 54.260 54.260 58.241 -3.981 RESID 35 (S): CB 64.920 64.920 63.397 1.524 RESID 35 (S): H 7.270 7.270 8.016 -0.746 RESID 36 (P): CA 63.360 63.360 62.064 1.296 RESID 36 (P): CB 31.470 31.470 32.704 -1.234 RESID 37 (L): N 123.000 123.000 122.551 0.449 RESID 37 (L): C 176.300 176.300 177.511 -1.211 RESID 37 (L): CA 53.840 53.840 54.466 -0.626 RESID 37 (L): CB 43.690 43.690 42.756 0.934 RESID 37 (L): H 7.910 7.910 8.339 -0.429 RESID 38 (G): N 117.320 117.320 109.506 7.814 RESID 38 (G): C 172.340 172.340 173.136 -0.796 RESID 38 (G): CA 44.430 44.430 44.138 0.292 RESID 38 (G): H 9.110 9.110 8.177 0.933 RESID 39 (V): N 116.550 116.550 124.722 -8.172 RESID 39 (V): C 171.720 171.720 175.872 -4.152 RESID 39 (V): CA 59.000 59.000 61.843 -2.843 RESID 39 (V): CB 35.610 35.610 32.837 2.773 RESID 39 (V): H 7.980 7.980 8.478 -0.498 RESID 40 (I): N 125.640 125.640 122.079 3.561 RESID 40 (I): C 171.600 171.600 174.658 -3.058 RESID 40 (I): CA 58.540 58.540 58.327 0.213 RESID 40 (I): CB 44.130 44.130 41.906 2.224 RESID 40 (I): H 9.160 9.160 8.436 0.724 RESID 41 (G): N 111.830 111.830 110.494 1.336 RESID 41 (G): C 172.000 172.000 171.699 0.301 RESID 41 (G): CA 43.150 43.150 44.419 -1.269 RESID 41 (G): H 8.930 8.930 8.324 0.606 RESID 42 (S): N 116.940 116.940 117.664 -0.724 RESID 42 (S): C 172.100 172.100 172.446 -0.346 RESID 42 (S): CA 56.220 56.220 56.138 0.082 RESID 42 (S): CB 62.920 62.920 65.810 -2.890 RESID 42 (S): H 9.190 9.190 8.220 0.970 RESID 43 (F): N 129.230 129.230 122.435 6.795 RESID 43 (F): C 172.920 172.920 175.298 -2.378 RESID 43 (F): CA 55.960 55.960 56.117 -0.157 RESID 43 (F): CB 42.430 42.430 42.519 -0.089 RESID 43 (F): H 9.300 9.300 8.695 0.605 RESID 44 (T): N 126.530 126.530 119.031 7.499 RESID 44 (T): C 171.340 171.340 172.948 -1.608 RESID 44 (T): CA 60.410 60.410 61.302 -0.892 RESID 44 (T): CB 70.220 70.220 71.341 -1.121 RESID 44 (T): H 8.820 8.820 8.486 0.334 RESID 45 (Y): N 125.840 125.840 128.904 -3.064 RESID 45 (Y): C 174.000 174.000 174.178 -0.178 RESID 45 (Y): CA 55.670 55.670 56.037 -0.367 RESID 45 (Y): CB 41.000 41.000 42.858 -1.858 RESID 45 (Y): H 8.210 8.210 8.797 -0.587 RESID 46 (T): N 117.670 117.670 119.040 -1.370 RESID 46 (T): C 171.910 171.910 173.928 -2.018 RESID 46 (T): CA 58.720 58.720 59.867 -1.147 RESID 46 (T): CB 71.710 71.710 70.821 0.889 RESID 46 (T): H 8.550 8.550 8.049 0.501 RESID 47 (E): N 112.160 112.160 122.889 -10.729 RESID 47 (E): CA 54.580 54.580 55.176 -0.596 RESID 47 (E): CB 32.670 32.670 34.372 -1.702 RESID 47 (E): H 8.170 8.170 8.874 -0.704 RESID 49 (S): CA 58.210 58.210 57.912 0.298 RESID 49 (S): CB 64.070 64.070 63.528 0.542 RESID 49 (S): H 174.130 174.130 8.652 165.478 RESID 50 (R): N 124.000 124.000 122.298 1.702 RESID 50 (R): C 176.270 176.270 176.459 -0.189 RESID 50 (R): CA 55.960 55.960 57.707 -1.747 RESID 50 (R): CB 30.980 30.980 30.463 0.517 RESID 50 (R): H 8.600 8.600 8.511 0.089 RESID 51 (T): N 115.720 115.720 112.626 3.094 RESID 51 (T): C 174.400 174.400 173.493 0.907 RESID 51 (T): CA 61.820 61.820 61.813 0.007 RESID 51 (T): H 8.240 8.240 7.847 0.393 RESID 52 (A): CA 52.000 52.000 51.832 0.168 RESID 52 (A): CB 18.800 18.800 18.684 0.115 RESID 52 (A): H 175.230 175.230 8.482 166.748 RESID 53 (S): N 113.990 113.990 118.983 -4.993 RESID 53 (S): C 175.360 175.360 175.367 -0.007 RESID 53 (S): CA 58.350 58.350 57.575 0.775 RESID 53 (S): CB 62.930 62.930 65.374 -2.444 RESID 53 (S): H 8.000 8.000 8.032 -0.032 RESID 54 (S): N 113.510 113.510 122.279 -8.769 RESID 54 (S): C 173.880 173.880 176.095 -2.215 RESID 54 (S): CA 58.500 58.500 60.176 -1.676 RESID 54 (S): CB 62.960 62.960 63.022 -0.062 RESID 54 (S): H 8.050 8.050 8.924 -0.874 RESID 55 (G): N 112.640 112.640 107.867 4.773 RESID 55 (G): CA 44.200 44.200 45.500 -1.300 RESID 55 (G): H 8.140 8.140 7.708 0.432 RESID 56 (D): CA 54.100 54.100 53.874 0.226 RESID 56 (D): CB 41.000 41.000 41.249 -0.249 RESID 56 (D): H 175.600 175.600 7.489 168.111 RESID 57 (Y): N 121.140 121.140 124.413 -3.273 RESID 57 (Y): CA 57.280 57.280 58.286 -1.006 RESID 57 (Y): CB 38.400 38.400 41.150 -2.750 RESID 57 (Y): H 8.150 8.150 7.956 0.194 RESID 59 (K): CA 55.410 55.410 55.369 0.041 RESID 59 (K): CB 34.220 34.220 33.166 1.054 RESID 60 (N): N 122.740 122.740 117.606 5.134 RESID 60 (N): C 175.260 175.260 174.171 1.089 RESID 60 (N): CA 52.200 52.200 54.075 -1.875 RESID 60 (N): CB 40.230 40.230 38.494 1.736 RESID 60 (N): H 8.360 8.360 8.493 -0.133 RESID 61 (Q): N 120.450 120.450 122.696 -2.246 RESID 61 (Q): C 172.500 172.500 174.169 -1.669 RESID 61 (Q): CA 54.740 54.740 54.750 -0.010 RESID 61 (Q): CB 34.840 34.840 32.771 2.069 RESID 61 (Q): H 8.530 8.530 8.057 0.473 RESID 62 (Y): N 123.620 123.620 123.819 -0.199 RESID 62 (Y): C 171.430 171.430 173.258 -1.828 RESID 62 (Y): CA 56.840 56.840 56.051 0.789 RESID 62 (Y): CB 39.930 39.930 42.701 -2.771 RESID 62 (Y): H 8.610 8.610 8.691 -0.081 RESID 63 (Y): N 123.920 123.920 127.904 -3.984 RESID 63 (Y): C 174.280 174.280 173.316 0.964 RESID 63 (Y): CA 54.580 54.580 55.636 -1.056 RESID 63 (Y): CB 41.320 41.320 42.996 -1.676 RESID 63 (Y): H 8.400 8.400 8.220 0.180 RESID 64 (G): N 107.510 107.510 112.633 -5.123 RESID 64 (G): C 174.090 174.090 171.632 2.458 RESID 64 (G): CA 44.570 44.570 43.930 0.640 RESID 64 (G): H 8.760 8.760 8.097 0.663 RESID 65 (I): N 128.470 128.470 124.289 4.181 RESID 65 (I): C 174.350 174.350 175.022 -0.672 RESID 65 (I): CA 59.960 59.960 59.860 0.100 RESID 65 (I): CB 39.740 39.740 40.558 -0.818 RESID 65 (I): H 8.900 8.900 8.164 0.736 RESID 66 (T): N 115.890 115.890 118.021 -2.131 RESID 66 (T): C 172.600 172.600 172.921 -0.321 RESID 66 (T): CA 58.670 58.670 59.309 -0.639 RESID 66 (T): CB 73.100 73.100 71.657 1.443 RESID 66 (T): H 8.900 8.900 8.327 0.573 RESID 67 (A): N 119.730 119.730 123.209 -3.479 RESID 67 (A): C 176.670 176.670 175.477 1.193 RESID 67 (A): CA 51.500 51.500 50.863 0.637 RESID 67 (A): CB 22.060 22.060 22.567 -0.507 RESID 67 (A): H 9.370 9.370 8.481 0.889 RESID 68 (G): N 104.240 104.240 106.709 -2.469 RESID 68 (G): CA 45.920 45.920 44.648 1.272 RESID 68 (G): H 8.900 8.900 8.157 0.743 RESID 69 (P): CA 61.040 61.040 61.237 -0.197 RESID 69 (P): CB 32.690 32.690 32.884 -0.194 RESID 70 (A): N 120.220 120.220 127.518 -7.298 RESID 70 (A): C 175.590 175.590 175.801 -0.211 RESID 70 (A): CA 49.490 49.490 51.162 -1.672 RESID 70 (A): CB 20.980 20.980 20.959 0.021 RESID 70 (A): H 7.870 7.870 8.718 -0.848 RESID 71 (Y): N 126.080 126.080 124.170 1.910 RESID 71 (Y): C 174.090 174.090 174.144 -0.054 RESID 71 (Y): CA 56.120 56.120 57.257 -1.137 RESID 71 (Y): CB 41.920 41.920 42.015 -0.095 RESID 71 (Y): H 9.780 9.780 9.030 0.750 RESID 72 (R): N 131.410 131.410 128.428 2.982 RESID 72 (R): C 174.160 174.160 175.174 -1.014 RESID 72 (R): CA 56.020 56.020 54.495 1.525 RESID 72 (R): CB 29.620 29.620 30.700 -1.080 RESID 72 (R): H 8.770 8.770 8.188 0.582 RESID 73 (I): N 129.550 129.550 122.444 7.106 RESID 73 (I): C 175.730 175.730 176.372 -0.642 RESID 73 (I): CA 62.950 62.950 60.372 2.578 RESID 73 (I): CB 38.510 38.510 39.535 -1.025 RESID 73 (I): H 8.400 8.400 8.055 0.345 RESID 74 (N): N 114.870 114.870 123.223 -8.353 RESID 74 (N): C 174.860 174.860 174.741 0.119 RESID 74 (N): CA 51.830 51.830 54.523 -2.693 RESID 74 (N): CB 36.840 36.840 38.133 -1.293 RESID 74 (N): H 7.920 7.920 8.718 -0.798 RESID 75 (D): N 113.980 113.980 119.699 -5.719 RESID 75 (D): C 175.820 175.820 176.612 -0.792 RESID 75 (D): CA 56.920 56.920 53.410 3.510 RESID 75 (D): CB 40.230 40.230 40.934 -0.704 RESID 75 (D): H 8.320 8.320 8.168 0.152 RESID 76 (W): N 113.600 113.600 120.332 -6.732 RESID 76 (W): C 176.310 176.310 174.936 1.374 RESID 76 (W): CA 55.410 55.410 56.892 -1.482 RESID 76 (W): CB 31.160 31.160 28.067 3.092 RESID 76 (W): H 7.970 7.970 8.262 -0.292 RESID 77 (A): N 125.520 125.520 121.036 4.484 RESID 77 (A): C 175.620 175.620 176.728 -1.108 RESID 77 (A): CA 52.070 52.070 50.533 1.537 RESID 77 (A): CB 21.140 21.140 19.992 1.147 RESID 77 (A): H 7.740 7.740 7.291 0.449 RESID 78 (S): N 114.140 114.140 115.742 -1.602 RESID 78 (S): C 170.060 170.060 173.558 -3.498 RESID 78 (S): CA 57.250 57.250 59.144 -1.893 RESID 78 (S): CB 65.320 65.320 64.359 0.961 RESID 78 (S): H 8.100 8.100 7.378 0.722 RESID 79 (I): N 120.650 120.650 125.260 -4.610 RESID 79 (I): C 172.470 172.470 173.827 -1.357 RESID 79 (I): CA 58.450 58.450 59.294 -0.844 RESID 79 (I): CB 42.100 42.100 41.856 0.243 RESID 79 (I): H 8.960 8.960 8.100 0.860 RESID 80 (Y): N 120.580 120.580 126.211 -5.631 RESID 80 (Y): C 173.000 173.000 173.692 -0.692 RESID 80 (Y): CA 55.980 55.980 54.966 1.014 RESID 80 (Y): CB 41.030 41.030 41.240 -0.210 RESID 80 (Y): H 8.360 8.360 8.194 0.166 RESID 81 (G): N 106.140 106.140 108.567 -2.427 RESID 81 (G): C 170.920 170.920 172.518 -1.598 RESID 81 (G): CA 44.000 44.000 43.882 0.118 RESID 81 (G): H 8.050 8.050 8.280 -0.230 RESID 82 (V): N 111.380 111.380 119.146 -7.766 RESID 82 (V): C 174.370 174.370 173.578 0.792 RESID 82 (V): CA 58.180 58.180 58.883 -0.703 RESID 82 (V): CB 35.440 35.440 35.894 -0.454 RESID 82 (V): H 8.490 8.490 8.455 0.035 RESID 83 (V): N 113.660 113.660 116.252 -2.592 RESID 83 (V): C 174.680 174.680 174.980 -0.300 RESID 83 (V): CA 59.090 59.090 59.676 -0.586 RESID 83 (V): CB 36.020 36.020 34.777 1.243 RESID 83 (V): H 8.970 8.970 8.331 0.639 RESID 84 (G): N 108.310 108.310 111.202 -2.892 RESID 84 (G): C 171.440 171.440 172.391 -0.951 RESID 84 (G): CA 46.770 46.770 44.523 2.247 RESID 84 (G): H 8.480 8.480 8.573 -0.093 RESID 85 (V): N 122.520 122.520 119.421 3.099 RESID 85 (V): C 172.560 172.560 174.906 -2.346 RESID 85 (V): CA 59.170 59.170 59.961 -0.791 RESID 85 (V): CB 35.810 35.810 33.701 2.109 RESID 85 (V): H 8.920 8.920 8.033 0.887 RESID 86 (G): N 113.360 113.360 113.948 -0.588 RESID 86 (G): C 172.210 172.210 171.827 0.383 RESID 86 (G): CA 43.280 43.280 43.495 -0.215 RESID 86 (G): H 8.880 8.880 8.443 0.437 RESID 87 (Y): N 123.830 123.830 121.494 2.336 RESID 87 (Y): C 174.030 174.030 175.129 -1.099 RESID 87 (Y): CA 55.930 55.930 55.842 0.088 RESID 87 (Y): CB 42.030 42.030 42.356 -0.326 RESID 87 (Y): H 9.310 9.310 8.505 0.805 RESID 88 (G): N 112.300 112.300 109.222 3.078 RESID 88 (G): C 170.620 170.620 171.978 -1.358 RESID 88 (G): CA 44.400 44.400 43.894 0.506 RESID 88 (G): H 8.000 8.000 8.829 -0.829 RESID 89 (K): N 122.410 122.410 124.892 -2.482 RESID 89 (K): CA 54.480 54.480 54.483 -0.003 RESID 89 (K): H 8.230 8.230 8.431 -0.201 RESID 90 (F): C 175.190 175.190 173.711 1.479 RESID 90 (F): CA 55.030 55.030 56.387 -1.357 RESID 90 (F): CB 40.510 40.510 42.135 -1.625 RESID 91 (Q): N 122.380 122.380 124.982 -2.602 RESID 91 (Q): CA 55.330 55.330 54.701 0.629 RESID 91 (Q): CB 29.700 29.700 31.582 -1.882 RESID 91 (Q): H 8.370 8.370 7.845 0.525 RESID 94 (E): N 175.780 175.780 120.834 54.946 RESID 94 (E): CA 57.030 57.030 57.609 -0.579 RESID 94 (E): CB 29.460 29.460 28.803 0.656 RESID 95 (Y): N 120.240 120.240 123.824 -3.584 RESID 95 (Y): CA 55.290 55.290 55.824 -0.534 RESID 95 (Y): CB 37.730 37.730 39.875 -2.145 RESID 95 (Y): H 7.830 7.830 8.188 -0.358 RESID 97 (T): CA 62.210 62.210 62.303 -0.093 RESID 97 (T): H 174.320 174.320 7.829 166.491 RESID 98 (Y): N 122.540 122.540 126.779 -4.239 RESID 98 (Y): C 175.000 175.000 175.030 -0.030 RESID 98 (Y): CA 57.530 57.530 58.417 -0.887 RESID 98 (Y): CB 38.350 38.350 38.600 -0.250 RESID 98 (Y): H 8.040 8.040 8.652 -0.612 RESID 101 (D): CA 54.020 54.020 54.377 -0.357 RESID 101 (D): CB 39.700 39.700 41.556 -1.856 RESID 101 (D): H 176.040 176.040 8.500 167.540 RESID 102 (T): N 117.650 117.650 118.066 -0.416 RESID 102 (T): C 173.840 173.840 173.023 0.817 RESID 102 (T): CA 61.590 61.590 60.801 0.789 RESID 102 (T): CB 69.970 69.970 70.830 -0.860 RESID 102 (T): H 8.520 8.520 8.420 0.100 RESID 103 (S): N 119.470 119.470 119.882 -0.412 RESID 103 (S): C 173.580 173.580 173.083 0.497 RESID 103 (S): CA 57.310 57.310 57.218 0.092 RESID 103 (S): H 8.240 8.240 8.581 -0.341 RESID 104 (D): N 122.250 122.250 122.763 -0.513 RESID 104 (D): C 173.100 173.100 174.732 -1.632 RESID 104 (D): CA 53.600 53.600 53.321 0.279 RESID 104 (D): CB 44.060 44.060 44.831 -0.771 RESID 104 (D): H 8.270 8.270 8.414 -0.144 RESID 105 (Y): N 116.040 116.040 119.052 -3.012 RESID 105 (Y): C 175.860 175.860 174.948 0.912 RESID 105 (Y): CA 55.550 55.550 55.514 0.036 RESID 105 (Y): CB 41.630 41.630 41.209 0.421 RESID 105 (Y): H 8.560 8.560 8.360 0.200 RESID 106 (G): N 108.500 108.500 108.225 0.275 RESID 106 (G): C 172.030 172.030 171.522 0.508 RESID 106 (G): CA 44.490 44.490 43.870 0.620 RESID 106 (G): H 9.190 9.190 8.291 0.899 RESID 107 (F): N 121.420 121.420 118.557 2.863 RESID 107 (F): C 175.430 175.430 175.635 -0.205 RESID 107 (F): CA 57.540 57.540 57.275 0.265 RESID 107 (F): CB 40.200 40.200 41.143 -0.943 RESID 107 (F): H 8.860 8.860 8.618 0.242 RESID 108 (S): N 123.250 123.250 118.708 4.542 RESID 108 (S): C 171.430 171.430 172.910 -1.480 RESID 108 (S): CA 56.100 56.100 57.059 -0.959 RESID 108 (S): CB 65.720 65.720 65.892 -0.173 RESID 108 (S): H 8.110 8.110 8.815 -0.705 RESID 109 (Y): N 117.840 117.840 125.297 -7.457 RESID 109 (Y): C 173.560 173.560 173.756 -0.196 RESID 109 (Y): CA 55.320 55.320 56.274 -0.954 RESID 109 (Y): CB 39.560 39.560 42.931 -3.371 RESID 109 (Y): H 8.480 8.480 8.581 -0.101 RESID 110 (G): N 106.400 106.400 111.165 -4.765 RESID 110 (G): C 171.350 171.350 171.229 0.121 RESID 110 (G): CA 46.160 46.160 44.019 2.142 RESID 110 (G): H 8.980 8.980 7.991 0.989 RESID 111 (A): N 119.140 119.140 121.893 -2.753 RESID 111 (A): C 174.640 174.640 174.909 -0.269 RESID 111 (A): CA 50.970 50.970 50.380 0.590 RESID 111 (A): CB 22.150 22.150 22.913 -0.763 RESID 111 (A): H 8.390 8.390 8.193 0.197 RESID 112 (G): N 106.070 106.070 106.504 -0.434 RESID 112 (G): C 169.770 169.770 171.476 -1.706 RESID 112 (G): CA 45.270 45.270 44.390 0.880 RESID 112 (G): H 7.820 7.820 7.418 0.402 RESID 113 (L): N 116.370 116.370 120.552 -4.182 RESID 113 (L): C 175.090 175.090 176.173 -1.083 RESID 113 (L): CA 52.690 52.690 53.742 -1.052 RESID 113 (L): CB 46.560 46.560 45.719 0.841 RESID 113 (L): H 8.930 8.930 8.343 0.587 RESID 114 (Q): N 115.860 115.860 118.675 -2.815 RESID 114 (Q): C 176.910 176.910 175.039 1.871 RESID 114 (Q): CA 53.730 53.730 54.724 -0.994 RESID 114 (Q): CB 33.290 33.290 32.379 0.911 RESID 114 (Q): H 7.860 7.860 8.458 -0.598 RESID 115 (F): N 126.580 126.580 122.586 3.994 RESID 115 (F): C 175.740 175.740 173.231 2.509 RESID 115 (F): CA 55.200 55.200 56.646 -1.446 RESID 115 (F): CB 43.370 43.370 41.955 1.415 RESID 115 (F): H 9.750 9.750 9.052 0.698 RESID 116 (N): N 119.920 119.920 119.892 0.028 RESID 116 (N): CA 51.200 51.200 49.638 1.562 RESID 116 (N): CB 40.650 40.650 40.190 0.460 RESID 116 (N): H 9.450 9.450 8.168 1.282 RESID 117 (P): CA 63.700 63.700 61.530 2.170 RESID 118 (M): N 110.530 110.530 118.880 -8.350 RESID 118 (M): C 176.130 176.130 176.811 -0.681 RESID 118 (M): CA 53.980 53.980 56.671 -2.691 RESID 118 (M): CB 36.310 36.310 32.740 3.570 RESID 118 (M): H 7.310 7.310 8.180 -0.870 RESID 119 (E): N 120.320 120.320 119.280 1.040 RESID 119 (E): C 176.810 176.810 176.831 -0.021 RESID 119 (E): CA 59.600 59.600 57.748 1.852 RESID 119 (E): CB 29.150 29.150 29.841 -0.691 RESID 119 (E): H 9.120 9.120 8.774 0.346 RESID 120 (N): N 112.490 112.490 118.184 -5.694 RESID 120 (N): C 174.080 174.080 175.963 -1.883 RESID 120 (N): CA 53.400 53.400 55.169 -1.768 RESID 120 (N): CB 38.830 38.830 38.290 0.540 RESID 120 (N): H 8.430 8.430 8.718 -0.288 RESID 121 (V): N 117.760 117.760 118.437 -0.677 RESID 121 (V): C 174.750 174.750 174.573 0.177 RESID 121 (V): CA 60.690 60.690 61.641 -0.951 RESID 121 (V): CB 34.900 34.900 31.505 3.396 RESID 121 (V): H 7.500 7.500 7.511 -0.011 RESID 122 (A): N 127.190 127.190 122.386 4.804 RESID 122 (A): C 175.140 175.140 175.458 -0.318 RESID 122 (A): CA 49.390 49.390 50.638 -1.248 RESID 122 (A): CB 22.820 22.820 21.530 1.290 RESID 122 (A): H 8.230 8.230 7.292 0.938 RESID 123 (L): N 120.270 120.270 122.916 -2.646 RESID 123 (L): C 174.310 174.310 175.442 -1.132 RESID 123 (L): CA 53.660 53.660 53.996 -0.336 RESID 123 (L): CB 44.510 44.510 46.130 -1.620 RESID 123 (L): H 8.910 8.910 8.523 0.387 RESID 124 (D): N 127.350 127.350 118.669 8.681 RESID 124 (D): C 171.830 171.830 174.467 -2.637 RESID 124 (D): CA 53.820 53.820 52.024 1.796 RESID 124 (D): CB 47.490 47.490 44.290 3.200 RESID 124 (D): H 8.580 8.580 8.339 0.241 RESID 125 (F): N 123.390 123.390 118.550 4.840 RESID 125 (F): C 174.130 174.130 174.774 -0.644 RESID 125 (F): CA 55.660 55.660 56.529 -0.869 RESID 125 (F): CB 42.700 42.700 43.029 -0.329 RESID 125 (F): H 8.670 8.670 8.361 0.309 RESID 126 (S): N 118.680 118.680 115.778 2.902 RESID 126 (S): C 169.980 169.980 172.451 -2.471 RESID 126 (S): CA 58.120 58.120 56.598 1.522 RESID 126 (S): CB 66.950 66.950 66.104 0.846 RESID 126 (S): H 9.390 9.390 8.404 0.986 RESID 127 (Y): N 119.080 119.080 121.591 -2.511 RESID 127 (Y): C 174.390 174.390 174.685 -0.295 RESID 127 (Y): CA 55.440 55.440 56.336 -0.896 RESID 127 (Y): CB 43.100 43.100 42.440 0.660 RESID 127 (Y): H 8.610 8.610 8.665 -0.055 RESID 128 (E): N 130.070 130.070 121.554 8.516 RESID 128 (E): C 172.590 172.590 175.100 -2.510 RESID 128 (E): CA 54.130 54.130 54.201 -0.071 RESID 128 (E): CB 33.500 33.500 33.837 -0.337 RESID 128 (E): H 8.510 8.510 8.824 -0.314 RESID 129 (Q): N 128.670 128.670 124.935 3.735 RESID 129 (Q): C 173.690 173.690 174.862 -1.172 RESID 129 (Q): CA 53.210 53.210 53.855 -0.645 RESID 129 (Q): CB 31.050 31.050 32.969 -1.919 RESID 129 (Q): H 9.330 9.330 8.756 0.574 RESID 130 (S): N 118.630 118.630 117.742 0.888 RESID 130 (S): C 174.210 174.210 173.832 0.378 RESID 130 (S): CA 56.450 56.450 56.478 -0.028 RESID 130 (S): CB 66.260 66.260 65.266 0.994 RESID 130 (S): H 8.580 8.580 8.083 0.497 RESID 131 (R): N 126.850 126.850 125.426 1.424 RESID 131 (R): C 174.740 174.740 176.027 -1.287 RESID 131 (R): CA 55.340 55.340 55.664 -0.324 RESID 131 (R): CB 30.910 30.910 30.835 0.075 RESID 131 (R): H 7.690 7.690 8.584 -0.894 RESID 132 (I): N 129.470 129.470 124.542 4.928 RESID 132 (I): C 175.500 175.500 176.195 -0.695 RESID 132 (I): CA 58.890 58.890 61.224 -2.334 RESID 132 (I): CB 38.320 38.320 37.482 0.838 RESID 132 (I): H 8.730 8.730 8.702 0.028 RESID 133 (R): N 127.220 127.220 129.335 -2.115 RESID 133 (R): CA 58.110 58.110 55.403 2.707 RESID 133 (R): CB 27.320 27.320 31.068 -3.748 RESID 133 (R): H 9.400 9.400 8.305 1.095 RESID 134 (S): C 173.290 173.290 173.573 -0.283 RESID 134 (S): CA 58.490 58.490 59.829 -1.339 RESID 134 (S): CB 62.860 62.860 63.186 -0.326 RESID 135 (V): N 124.810 124.810 120.772 4.038 RESID 135 (V): C 174.650 174.650 173.717 0.933 RESID 135 (V): CA 61.870 61.870 61.623 0.247 RESID 135 (V): CB 32.060 32.060 34.884 -2.824 RESID 135 (V): H 8.270 8.270 7.235 1.035 RESID 136 (D): N 127.750 127.750 127.495 0.255 RESID 136 (D): C 175.130 175.130 175.264 -0.134 RESID 136 (D): CA 54.220 54.220 52.493 1.727 RESID 136 (D): CB 41.750 41.750 43.365 -1.615 RESID 136 (D): H 8.010 8.010 8.527 -0.517 RESID 137 (V): N 124.520 124.520 124.314 0.206 RESID 137 (V): C 174.690 174.690 175.309 -0.619 RESID 137 (V): CA 60.450 60.450 60.388 0.062 RESID 137 (V): CB 32.800 32.800 32.779 0.021 RESID 137 (V): H 8.720 8.720 7.751 0.969 RESID 138 (G): N 116.920 116.920 114.893 2.027 RESID 138 (G): C 172.930 172.930 173.003 -0.073 RESID 138 (G): CA 44.480 44.480 44.451 0.029 RESID 138 (G): H 8.240 8.240 8.611 -0.371 RESID 139 (T): N 125.070 125.070 122.962 2.108 RESID 139 (T): C 171.920 171.920 172.979 -1.059 RESID 139 (T): CA 60.890 60.890 61.386 -0.496 RESID 139 (T): CB 70.290 70.290 71.886 -1.596 RESID 139 (T): H 8.710 8.710 8.370 0.340 RESID 140 (W): N 125.840 125.840 130.651 -4.811 RESID 140 (W): C 175.070 175.070 173.624 1.446 RESID 140 (W): CA 55.130 55.130 55.844 -0.714 RESID 140 (W): CB 32.100 32.100 32.242 -0.142 RESID 140 (W): H 8.330 8.330 8.525 -0.195 RESID 141 (I): N 123.240 123.240 127.499 -4.259 RESID 141 (I): C 174.870 174.870 172.499 2.371 RESID 141 (I): CA 60.390 60.390 58.404 1.986 RESID 141 (I): CB 40.630 40.630 42.258 -1.628 RESID 141 (I): H 8.980 8.980 8.105 0.875 RESID 142 (A): N 127.680 127.680 128.366 -0.686 RESID 142 (A): C 175.700 175.700 175.325 0.375 RESID 142 (A): CA 50.530 50.530 49.662 0.868 RESID 142 (A): CB 22.210 22.210 22.257 -0.047 RESID 142 (A): H 8.350 8.350 8.107 0.243 RESID 143 (G): N 109.030 109.030 108.946 0.084 RESID 143 (G): C 172.090 172.090 171.765 0.325 RESID 143 (G): CA 45.430 45.430 44.221 1.209 RESID 143 (G): H 9.520 9.520 8.077 1.443 RESID 144 (V): N 114.110 114.110 116.581 -2.471 RESID 144 (V): C 174.010 174.010 174.451 -0.441 RESID 144 (V): CA 58.270 58.270 58.006 0.264 RESID 144 (V): CB 35.490 35.490 34.399 1.091 RESID 144 (V): H 8.750 8.750 8.401 0.349 RESID 145 (G): N 107.360 107.360 110.768 -3.408 RESID 145 (G): C 171.210 171.210 171.719 -0.509 RESID 145 (G): CA 46.770 46.770 45.032 1.738 RESID 145 (G): H 8.590 8.590 8.533 0.057 RESID 146 (Y): N 121.960 121.960 115.551 6.409 RESID 146 (Y): C 172.440 172.440 173.726 -1.286 RESID 146 (Y): CA 55.250 55.250 54.945 0.305 RESID 146 (Y): CB 44.270 44.270 40.953 3.317 RESID 146 (Y): H 8.370 8.370 7.916 0.454 RESID 147 (R): N 129.590 129.590 118.666 10.924 RESID 147 (R): C 173.850 173.850 175.958 -2.108 RESID 147 (R): CA 53.360 53.360 54.203 -0.843 RESID 147 (R): CB 32.420 32.420 32.133 0.287 RESID 147 (R): H 7.690 7.690 8.490 -0.800 N HA C CA CB H RESID 3 (S): 4.536 ----- -0.167 -0.264 0.213 0.515 RESID 4 (T): 1.677 ----- 1.281 1.565 -0.608 0.629 RESID 5 (V): 6.595 ----- 0.068 -1.756 -0.242 0.957 RESID 6 (T): -6.876 ----- -0.397 -2.423 -1.148 0.746 RESID 7 (G): -5.344 ----- 0.370 0.402 ----- 0.369 RESID 8 (G): -3.255 ----- 1.543 1.091 ----- 0.918 RESID 9 (Y): 1.302 ----- -0.732 0.885 -1.546 0.238 RESID 10 (A): 1.235 ----- -0.635 -1.167 -0.545 -1.173 RESID 11 (Q): -3.705 ----- 0.755 -0.136 -0.539 -0.242 RESID 12 (S): 2.404 ----- -0.759 1.108 -0.816 0.636 RESID 13 (D): -2.974 ----- 0.323 -0.930 0.005 0.847 RESID 14 (A): 1.195 ----- -0.278 -1.561 -1.097 0.311 RESID 15 (Q): 0.601 ----- 0.263 2.374 -2.414 -0.130 RESID 16 (G): 3.315 ----- 0.417 -0.461 ----- 0.154 RESID 17 (Q): 1.523 ----- 0.785 -2.444 5.689 -0.760 RESID 18 (M): 3.647 ----- 0.957 1.681 -0.413 0.681 RESID 19 (N): -1.702 ----- 0.280 0.112 -0.153 -0.477 RESID 20 (K): 0.168 ----- 0.392 -0.789 -2.052 -0.182 RESID 21 (M): 2.769 ----- 0.419 0.152 -3.002 0.600 RESID 22 (G): 3.060 ----- 1.752 -0.229 ----- 0.121 RESID 23 (G): 9.309 ----- -0.152 2.973 ----- 0.403 RESID 24 (F): 0.047 ----- -3.088 -2.129 1.662 0.564 RESID 25 (N): -2.510 ----- -1.574 -1.228 4.063 -0.004 RESID 26 (L): 1.711 ----- 0.466 0.226 1.797 0.949 RESID 27 (K): -4.783 ----- 0.693 0.634 -0.057 0.609 RESID 28 (Y): -2.159 ----- -2.443 0.162 -0.103 -0.246 RESID 29 (R): 10.241 ----- -1.678 -1.223 -0.717 0.259 RESID 30 (Y): 6.173 ----- -0.309 0.147 1.355 0.598 RESID 31 (E): 5.403 ----- -2.007 -0.897 2.036 -0.454 RESID 32 (E): -0.367 ----- 1.406 -0.515 -1.808 0.583 RESID 33 (D): 0.098 ----- 0.271 2.404 -1.585 0.114 RESID 34 (N): -2.299 ----- -1.960 -2.341 -0.703 -0.098 RESID 35 (S): -1.361 ----- ----- -3.981 1.524 -0.746 RESID 36 (P): ----- ----- ----- 1.296 -1.234 ----- RESID 37 (L): 0.449 ----- -1.211 -0.626 0.934 -0.429 RESID 38 (G): 7.814 ----- -0.796 0.292 ----- 0.933 RESID 39 (V): -8.172 ----- -4.152 -2.843 2.773 -0.498 RESID 40 (I): 3.561 ----- -3.058 0.213 2.224 0.724 RESID 41 (G): 1.336 ----- 0.301 -1.269 ----- 0.606 RESID 42 (S): -0.724 ----- -0.346 0.082 -2.890 0.970 RESID 43 (F): 6.795 ----- -2.378 -0.157 -0.089 0.605 RESID 44 (T): 7.499 ----- -1.608 -0.892 -1.121 0.334 RESID 45 (Y): -3.064 ----- -0.178 -0.367 -1.858 -0.587 RESID 46 (T): -1.370 ----- -2.018 -1.147 0.889 0.501 RESID 47 (E): -10.729 ----- ----- -0.596 -1.702 -0.704 RESID 49 (S): ----- ----- ----- 0.298 0.542 165.478 RESID 50 (R): 1.702 ----- -0.189 -1.747 0.517 0.089 RESID 51 (T): 3.094 ----- 0.907 0.007 ----- 0.393 RESID 52 (A): ----- ----- ----- 0.168 0.115 166.748 RESID 53 (S): -4.993 ----- -0.007 0.775 -2.444 -0.032 RESID 54 (S): -8.769 ----- -2.215 -1.676 -0.062 -0.874 RESID 55 (G): 4.773 ----- ----- -1.300 ----- 0.432 RESID 56 (D): ----- ----- ----- 0.226 -0.249 168.111 RESID 57 (Y): -3.273 ----- ----- -1.006 -2.750 0.194 RESID 59 (K): ----- ----- ----- 0.041 1.054 ----- RESID 60 (N): 5.134 ----- 1.089 -1.875 1.736 -0.133 RESID 61 (Q): -2.246 ----- -1.669 -0.010 2.069 0.473 RESID 62 (Y): -0.199 ----- -1.828 0.789 -2.771 -0.081 RESID 63 (Y): -3.984 ----- 0.964 -1.056 -1.676 0.180 RESID 64 (G): -5.123 ----- 2.458 0.640 ----- 0.663 RESID 65 (I): 4.181 ----- -0.672 0.100 -0.818 0.736 RESID 66 (T): -2.131 ----- -0.321 -0.639 1.443 0.573 RESID 67 (A): -3.479 ----- 1.193 0.637 -0.507 0.889 RESID 68 (G): -2.469 ----- ----- 1.272 ----- 0.743 RESID 69 (P): ----- ----- ----- -0.197 -0.194 ----- RESID 70 (A): -7.298 ----- -0.211 -1.672 0.021 -0.848 RESID 71 (Y): 1.910 ----- -0.054 -1.137 -0.095 0.750 RESID 72 (R): 2.982 ----- -1.014 1.525 -1.080 0.582 RESID 73 (I): 7.106 ----- -0.642 2.578 -1.025 0.345 RESID 74 (N): -8.353 ----- 0.119 -2.693 -1.293 -0.798 RESID 75 (D): -5.719 ----- -0.792 3.510 -0.704 0.152 RESID 76 (W): -6.732 ----- 1.374 -1.482 3.092 -0.292 RESID 77 (A): 4.484 ----- -1.108 1.537 1.147 0.449 RESID 78 (S): -1.602 ----- -3.498 -1.893 0.961 0.722 RESID 79 (I): -4.610 ----- -1.357 -0.844 0.243 0.860 RESID 80 (Y): -5.631 ----- -0.692 1.014 -0.210 0.166 RESID 81 (G): -2.427 ----- -1.598 0.118 ----- -0.230 RESID 82 (V): -7.766 ----- 0.792 -0.703 -0.454 0.035 RESID 83 (V): -2.592 ----- -0.300 -0.586 1.243 0.639 RESID 84 (G): -2.892 ----- -0.951 2.247 ----- -0.093 RESID 85 (V): 3.099 ----- -2.346 -0.791 2.109 0.887 RESID 86 (G): -0.588 ----- 0.383 -0.215 ----- 0.437 RESID 87 (Y): 2.336 ----- -1.099 0.088 -0.326 0.805 RESID 88 (G): 3.078 ----- -1.358 0.506 ----- -0.829 RESID 89 (K): -2.482 ----- ----- -0.003 ----- -0.201 RESID 90 (F): ----- ----- 1.479 -1.357 -1.625 ----- RESID 91 (Q): -2.602 ----- ----- 0.629 -1.882 0.525 RESID 94 (E): 54.946 ----- ----- -0.579 0.656 ----- RESID 95 (Y): -3.584 ----- ----- -0.534 -2.145 -0.358 RESID 97 (T): ----- ----- ----- -0.093 ----- 166.491 RESID 98 (Y): -4.239 ----- -0.030 -0.887 -0.250 -0.612 RESID 101 (D): ----- ----- ----- -0.357 -1.856 167.540 RESID 102 (T): -0.416 ----- 0.817 0.789 -0.860 0.100 RESID 103 (S): -0.412 ----- 0.497 0.092 ----- -0.341 RESID 104 (D): -0.513 ----- -1.632 0.279 -0.771 -0.144 RESID 105 (Y): -3.012 ----- 0.912 0.036 0.421 0.200 RESID 106 (G): 0.275 ----- 0.508 0.620 ----- 0.899 RESID 107 (F): 2.863 ----- -0.205 0.265 -0.943 0.242 RESID 108 (S): 4.542 ----- -1.480 -0.959 -0.173 -0.705 RESID 109 (Y): -7.457 ----- -0.196 -0.954 -3.371 -0.101 RESID 110 (G): -4.765 ----- 0.121 2.142 ----- 0.989 RESID 111 (A): -2.753 ----- -0.269 0.590 -0.763 0.197 RESID 112 (G): -0.434 ----- -1.706 0.880 ----- 0.402 RESID 113 (L): -4.182 ----- -1.083 -1.052 0.841 0.587 RESID 114 (Q): -2.815 ----- 1.871 -0.994 0.911 -0.598 RESID 115 (F): 3.994 ----- 2.509 -1.446 1.415 0.698 RESID 116 (N): 0.028 ----- ----- 1.562 0.460 1.282 RESID 117 (P): ----- ----- ----- 2.170 ----- ----- RESID 118 (M): -8.350 ----- -0.681 -2.691 3.570 -0.870 RESID 119 (E): 1.040 ----- -0.021 1.852 -0.691 0.346 RESID 120 (N): -5.694 ----- -1.883 -1.768 0.540 -0.288 RESID 121 (V): -0.677 ----- 0.177 -0.951 3.396 -0.011 RESID 122 (A): 4.804 ----- -0.318 -1.248 1.290 0.938 RESID 123 (L): -2.646 ----- -1.132 -0.336 -1.620 0.387 RESID 124 (D): 8.681 ----- -2.637 1.796 3.200 0.241 RESID 125 (F): 4.840 ----- -0.644 -0.869 -0.329 0.309 RESID 126 (S): 2.902 ----- -2.471 1.522 0.846 0.986 RESID 127 (Y): -2.511 ----- -0.295 -0.896 0.660 -0.055 RESID 128 (E): 8.516 ----- -2.510 -0.071 -0.337 -0.314 RESID 129 (Q): 3.735 ----- -1.172 -0.645 -1.919 0.574 RESID 130 (S): 0.888 ----- 0.378 -0.028 0.994 0.497 RESID 131 (R): 1.424 ----- -1.287 -0.324 0.075 -0.894 RESID 132 (I): 4.928 ----- -0.695 -2.334 0.838 0.028 RESID 133 (R): -2.115 ----- ----- 2.707 -3.748 1.095 RESID 134 (S): ----- ----- -0.283 -1.339 -0.326 ----- RESID 135 (V): 4.038 ----- 0.933 0.247 -2.824 1.035 RESID 136 (D): 0.255 ----- -0.134 1.727 -1.615 -0.517 RESID 137 (V): 0.206 ----- -0.619 0.062 0.021 0.969 RESID 138 (G): 2.027 ----- -0.073 0.029 ----- -0.371 RESID 139 (T): 2.108 ----- -1.059 -0.496 -1.596 0.340 RESID 140 (W): -4.811 ----- 1.446 -0.714 -0.142 -0.195 RESID 141 (I): -4.259 ----- 2.371 1.986 -1.628 0.875 RESID 142 (A): -0.686 ----- 0.375 0.868 -0.047 0.243 RESID 143 (G): 0.084 ----- 0.325 1.209 ----- 1.443 RESID 144 (V): -2.471 ----- -0.441 0.264 1.091 0.349 RESID 145 (G): -3.408 ----- -0.509 1.738 ----- 0.057 RESID 146 (Y): 6.409 ----- -1.286 0.305 3.317 0.454 RESID 147 (R): 10.924 ----- -2.108 -0.843 0.287 -0.800 DATA CS_STAT_INFO N RMS: 6.531 ppm Count: 128 Average Difference: -0.304 +/- 6.550 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 119 Average Difference: 0.399 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 139 Average Difference: 0.126 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 114 Average Difference: 0.082 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 32.483 ppm Count: 132 Average Difference: -6.533 +/- 31.941 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 114.274 0.006 RESID 2 (T): C 173.570 173.570 173.048 0.522 RESID 2 (T): CA 61.040 61.040 61.080 -0.040 RESID 2 (T): CB 71.930 71.930 71.256 0.674 RESID 2 (T): H 8.490 8.490 7.631 0.859 RESID 3 (S): N 122.430 122.430 115.212 7.218 RESID 3 (S): C 172.590 172.590 173.241 -0.651 RESID 3 (S): CA 56.760 56.760 57.692 -0.932 RESID 3 (S): CB 65.480 65.480 66.238 -0.758 RESID 3 (S): H 9.000 9.000 8.542 0.458 RESID 4 (T): N 117.240 117.240 112.654 4.586 RESID 4 (T): C 174.640 174.640 172.889 1.751 RESID 4 (T): CA 61.390 61.390 60.083 1.308 RESID 4 (T): CB 70.680 70.680 72.079 -1.399 RESID 4 (T): H 8.610 8.610 8.483 0.127 RESID 5 (V): N 129.440 129.440 122.329 7.111 RESID 5 (V): C 174.770 174.770 173.883 0.887 RESID 5 (V): CA 59.760 59.760 59.382 0.378 RESID 5 (V): CB 33.490 33.490 34.617 -1.127 RESID 5 (V): H 8.750 8.750 7.810 0.940 RESID 6 (T): N 116.430 116.430 124.465 -8.035 RESID 6 (T): C 172.930 172.930 172.938 -0.008 RESID 6 (T): CA 58.590 58.590 60.923 -2.333 RESID 6 (T): CB 70.930 70.930 71.659 -0.729 RESID 6 (T): H 8.890 8.890 8.310 0.580 RESID 7 (G): N 105.590 105.590 110.791 -5.201 RESID 7 (G): C 172.430 172.430 172.236 0.194 RESID 7 (G): CA 44.320 44.320 43.917 0.403 RESID 7 (G): H 8.760 8.760 8.535 0.225 RESID 8 (G): N 106.530 106.530 110.082 -3.552 RESID 8 (G): C 173.030 173.030 172.098 0.932 RESID 8 (G): CA 45.930 45.930 45.392 0.538 RESID 8 (G): H 9.100 9.100 8.207 0.892 RESID 9 (Y): N 121.730 121.730 116.923 4.807 RESID 9 (Y): C 172.390 172.390 173.099 -0.709 RESID 9 (Y): CA 56.840 56.840 54.840 2.000 RESID 9 (Y): CB 41.080 41.080 41.592 -0.512 RESID 9 (Y): H 8.410 8.410 7.954 0.456 RESID 10 (A): N 128.460 128.460 121.035 7.425 RESID 10 (A): C 174.020 174.020 175.062 -1.042 RESID 10 (A): CA 48.210 48.210 50.186 -1.976 RESID 10 (A): CB 22.220 22.220 22.619 -0.399 RESID 10 (A): H 6.910 6.910 8.765 -1.855 RESID 11 (Q): N 118.830 118.830 121.532 -2.702 RESID 11 (Q): C 175.650 175.650 173.899 1.751 RESID 11 (Q): CA 53.830 53.830 53.966 -0.136 RESID 11 (Q): CB 32.060 32.060 32.759 -0.699 RESID 11 (Q): H 8.100 8.100 7.901 0.199 RESID 12 (S): N 124.200 124.200 120.699 3.501 RESID 12 (S): C 172.710 172.710 173.070 -0.360 RESID 12 (S): CA 57.190 57.190 56.340 0.850 RESID 12 (S): CB 64.180 64.180 65.708 -1.528 RESID 12 (S): H 9.160 9.160 8.311 0.849 RESID 13 (D): N 124.950 124.950 128.210 -3.260 RESID 13 (D): C 174.860 174.860 174.935 -0.075 RESID 13 (D): CA 52.960 52.960 53.513 -0.553 RESID 13 (D): CB 42.920 42.920 43.387 -0.467 RESID 13 (D): H 9.070 9.070 8.256 0.814 RESID 14 (A): N 128.730 128.730 127.902 0.828 RESID 14 (A): C 176.230 176.230 176.495 -0.265 RESID 14 (A): CA 49.810 49.810 51.087 -1.277 RESID 14 (A): CB 19.500 19.500 21.015 -1.514 RESID 14 (A): H 8.560 8.560 8.362 0.198 RESID 15 (Q): N 122.750 122.750 122.373 0.377 RESID 15 (Q): C 176.660 176.660 176.703 -0.043 RESID 15 (Q): CA 57.120 57.120 54.482 2.638 RESID 15 (Q): CB 28.160 28.160 30.530 -2.370 RESID 15 (Q): H 8.340 8.340 8.540 -0.200 RESID 16 (G): N 112.800 112.800 110.666 2.134 RESID 16 (G): C 174.400 174.400 174.097 0.303 RESID 16 (G): CA 45.180 45.180 46.202 -1.022 RESID 16 (G): H 8.650 8.650 8.678 -0.028 RESID 17 (Q): N 119.300 119.300 123.113 -3.813 RESID 17 (Q): C 175.720 175.720 174.990 0.730 RESID 17 (Q): CA 54.600 54.600 55.851 -1.251 RESID 17 (Q): CB 32.800 32.800 29.342 3.458 RESID 17 (Q): H 8.080 8.080 8.674 -0.594 RESID 18 (M): N 120.170 120.170 118.859 1.311 RESID 18 (M): C 175.400 175.400 174.308 1.092 RESID 18 (M): CA 55.980 55.980 54.731 1.249 RESID 18 (M): CB 35.590 35.590 35.643 -0.053 RESID 18 (M): H 8.370 8.370 7.642 0.728 RESID 19 (N): N 117.900 117.900 118.793 -0.893 RESID 19 (N): C 174.400 174.400 175.515 -1.115 RESID 19 (N): CA 52.300 52.300 52.556 -0.256 RESID 19 (N): CB 39.400 39.400 39.987 -0.587 RESID 19 (N): H 7.990 7.990 8.592 -0.602 RESID 20 (K): N 120.800 120.800 119.483 1.317 RESID 20 (K): C 176.410 176.410 175.983 0.427 RESID 20 (K): CA 55.700 55.700 57.697 -1.997 RESID 20 (K): CB 31.900 31.900 33.510 -1.610 RESID 20 (K): H 8.340 8.340 8.544 -0.204 RESID 21 (M): N 120.500 120.500 116.481 4.019 RESID 21 (M): C 175.270 175.270 175.268 0.002 RESID 21 (M): CA 54.800 54.800 54.441 0.359 RESID 21 (M): CB 34.730 34.730 38.099 -3.369 RESID 21 (M): H 8.580 8.580 7.914 0.666 RESID 22 (G): N 111.280 111.280 107.394 3.886 RESID 22 (G): C 174.030 174.030 172.568 1.462 RESID 22 (G): CA 43.810 43.810 43.441 0.370 RESID 22 (G): H 8.430 8.430 8.100 0.330 RESID 23 (G): N 120.170 120.170 108.038 12.132 RESID 23 (G): C 171.850 171.850 171.904 -0.054 RESID 23 (G): CA 46.150 46.150 44.327 1.823 RESID 23 (G): H 8.180 8.180 7.949 0.231 RESID 24 (F): N 121.370 121.370 120.207 1.163 RESID 24 (F): C 171.570 171.570 174.421 -2.851 RESID 24 (F): CA 54.730 54.730 56.598 -1.868 RESID 24 (F): CB 43.510 43.510 42.731 0.779 RESID 24 (F): H 9.230 9.230 8.736 0.494 RESID 25 (N): N 118.950 118.950 120.721 -1.771 RESID 25 (N): C 172.080 172.080 173.963 -1.883 RESID 25 (N): CA 50.870 50.870 51.954 -1.084 RESID 25 (N): CB 46.450 46.450 42.016 4.434 RESID 25 (N): H 8.520 8.520 8.577 -0.057 RESID 26 (L): N 126.150 126.150 125.253 0.897 RESID 26 (L): C 175.620 175.620 175.832 -0.212 RESID 26 (L): CA 53.490 53.490 53.894 -0.404 RESID 26 (L): CB 46.630 46.630 45.145 1.485 RESID 26 (L): H 9.340 9.340 8.599 0.741 RESID 27 (K): N 117.980 117.980 120.401 -2.421 RESID 27 (K): C 175.120 175.120 175.670 -0.550 RESID 27 (K): CA 55.190 55.190 54.675 0.515 RESID 27 (K): CB 36.570 36.570 36.892 -0.322 RESID 27 (K): H 8.850 8.850 8.622 0.228 RESID 28 (Y): N 120.820 120.820 119.464 1.356 RESID 28 (Y): C 172.480 172.480 173.507 -1.027 RESID 28 (Y): CA 56.280 56.280 55.183 1.097 RESID 28 (Y): CB 41.900 41.900 42.556 -0.656 RESID 28 (Y): H 8.430 8.430 8.532 -0.102 RESID 29 (R): N 129.660 129.660 122.510 7.150 RESID 29 (R): C 172.780 172.780 174.180 -1.400 RESID 29 (R): CA 53.000 53.000 54.088 -1.088 RESID 29 (R): CB 34.010 34.010 35.126 -1.116 RESID 29 (R): H 8.670 8.670 8.342 0.328 RESID 30 (Y): N 127.210 127.210 125.494 1.716 RESID 30 (Y): C 175.000 175.000 173.932 1.068 RESID 30 (Y): CA 56.830 56.830 56.831 -0.001 RESID 30 (Y): CB 42.140 42.140 42.174 -0.034 RESID 30 (Y): H 8.930 8.930 8.233 0.697 RESID 31 (E): N 128.090 128.090 125.789 2.301 RESID 31 (E): C 174.250 174.250 175.476 -1.226 RESID 31 (E): CA 54.630 54.630 55.677 -1.047 RESID 31 (E): CB 32.490 32.490 30.690 1.800 RESID 31 (E): H 8.170 8.170 7.525 0.645 RESID 32 (E): N 122.610 122.610 125.146 -2.536 RESID 32 (E): C 176.920 176.920 175.509 1.411 RESID 32 (E): CA 54.570 54.570 54.843 -0.273 RESID 32 (E): CB 30.770 30.770 33.566 -2.796 RESID 32 (E): H 9.120 9.120 8.553 0.567 RESID 33 (D): N 121.920 121.920 120.597 1.323 RESID 33 (D): C 176.990 176.990 176.841 0.149 RESID 33 (D): CA 55.870 55.870 53.370 2.500 RESID 33 (D): CB 40.270 40.270 41.532 -1.262 RESID 33 (D): H 8.600 8.600 8.389 0.211 RESID 34 (N): N 115.300 115.300 116.042 -0.742 RESID 34 (N): C 174.280 174.280 175.858 -1.578 RESID 34 (N): CA 53.360 53.360 55.309 -1.949 RESID 34 (N): CB 37.950 37.950 38.041 -0.091 RESID 34 (N): H 8.420 8.420 8.683 -0.263 RESID 35 (S): N 112.970 112.970 115.878 -2.908 RESID 35 (S): CA 54.260 54.260 58.826 -4.566 RESID 35 (S): CB 64.920 64.920 63.505 1.415 RESID 35 (S): H 7.270 7.270 8.446 -1.176 RESID 36 (P): CA 63.360 63.360 62.253 1.107 RESID 36 (P): CB 31.470 31.470 32.784 -1.314 RESID 37 (L): N 123.000 123.000 121.725 1.275 RESID 37 (L): C 176.300 176.300 177.390 -1.090 RESID 37 (L): CA 53.840 53.840 54.336 -0.496 RESID 37 (L): CB 43.690 43.690 42.583 1.107 RESID 37 (L): H 7.910 7.910 8.304 -0.394 RESID 38 (G): N 117.320 117.320 107.669 9.651 RESID 38 (G): C 172.340 172.340 172.941 -0.601 RESID 38 (G): CA 44.430 44.430 44.158 0.272 RESID 38 (G): H 9.110 9.110 7.948 1.162 RESID 39 (V): N 116.550 116.550 125.679 -9.129 RESID 39 (V): C 171.720 171.720 175.140 -3.420 RESID 39 (V): CA 59.000 59.000 61.800 -2.800 RESID 39 (V): CB 35.610 35.610 32.947 2.663 RESID 39 (V): H 7.980 7.980 8.016 -0.036 RESID 40 (I): N 125.640 125.640 127.079 -1.439 RESID 40 (I): C 171.600 171.600 174.734 -3.134 RESID 40 (I): CA 58.540 58.540 59.031 -0.491 RESID 40 (I): CB 44.130 44.130 41.183 2.947 RESID 40 (I): H 9.160 9.160 8.315 0.845 RESID 41 (G): N 111.830 111.830 111.819 0.011 RESID 41 (G): C 172.000 172.000 172.053 -0.053 RESID 41 (G): CA 43.150 43.150 43.664 -0.514 RESID 41 (G): H 8.930 8.930 7.840 1.090 RESID 42 (S): N 116.940 116.940 119.147 -2.207 RESID 42 (S): C 172.100 172.100 173.037 -0.937 RESID 42 (S): CA 56.220 56.220 56.926 -0.706 RESID 42 (S): CB 62.920 62.920 66.979 -4.059 RESID 42 (S): H 9.190 9.190 8.165 1.025 RESID 43 (F): N 129.230 129.230 123.035 6.195 RESID 43 (F): C 172.920 172.920 175.657 -2.737 RESID 43 (F): CA 55.960 55.960 56.540 -0.580 RESID 43 (F): CB 42.430 42.430 42.224 0.206 RESID 43 (F): H 9.300 9.300 9.071 0.229 RESID 44 (T): N 126.530 126.530 119.620 6.910 RESID 44 (T): C 171.340 171.340 173.328 -1.988 RESID 44 (T): CA 60.410 60.410 61.033 -0.623 RESID 44 (T): CB 70.220 70.220 70.974 -0.754 RESID 44 (T): H 8.820 8.820 8.562 0.258 RESID 45 (Y): N 125.840 125.840 126.377 -0.537 RESID 45 (Y): C 174.000 174.000 175.361 -1.361 RESID 45 (Y): CA 55.670 55.670 56.331 -0.661 RESID 45 (Y): CB 41.000 41.000 41.600 -0.600 RESID 45 (Y): H 8.210 8.210 8.802 -0.592 RESID 46 (T): N 117.670 117.670 119.029 -1.359 RESID 46 (T): C 171.910 171.910 173.818 -1.908 RESID 46 (T): CA 58.720 58.720 61.106 -2.386 RESID 46 (T): CB 71.710 71.710 69.787 1.923 RESID 46 (T): H 8.550 8.550 7.918 0.632 RESID 47 (E): N 112.160 112.160 124.922 -12.762 RESID 47 (E): CA 54.580 54.580 54.438 0.142 RESID 47 (E): CB 32.670 32.670 32.460 0.210 RESID 47 (E): H 8.170 8.170 8.825 -0.655 RESID 49 (S): CA 58.210 58.210 60.011 -1.801 RESID 49 (S): CB 64.070 64.070 63.659 0.411 RESID 49 (S): H 174.130 174.130 8.251 165.879 RESID 50 (R): N 124.000 124.000 125.529 -1.529 RESID 50 (R): C 176.270 176.270 175.480 0.790 RESID 50 (R): CA 55.960 55.960 57.109 -1.149 RESID 50 (R): CB 30.980 30.980 31.229 -0.249 RESID 50 (R): H 8.600 8.600 8.733 -0.133 RESID 51 (T): N 115.720 115.720 116.772 -1.052 RESID 51 (T): C 174.400 174.400 173.364 1.036 RESID 51 (T): CA 61.820 61.820 62.102 -0.282 RESID 51 (T): H 8.240 8.240 8.323 -0.083 RESID 52 (A): CA 52.000 52.000 51.230 0.770 RESID 52 (A): CB 18.800 18.800 20.554 -1.754 RESID 52 (A): H 175.230 175.230 7.977 167.253 RESID 53 (S): N 113.990 113.990 116.193 -2.203 RESID 53 (S): C 175.360 175.360 175.475 -0.115 RESID 53 (S): CA 58.350 58.350 58.228 0.122 RESID 53 (S): CB 62.930 62.930 63.960 -1.030 RESID 53 (S): H 8.000 8.000 8.204 -0.204 RESID 54 (S): N 113.510 113.510 117.504 -3.994 RESID 54 (S): C 173.880 173.880 175.495 -1.615 RESID 54 (S): CA 58.500 58.500 59.791 -1.291 RESID 54 (S): CB 62.960 62.960 63.196 -0.236 RESID 54 (S): H 8.050 8.050 8.482 -0.432 RESID 55 (G): N 112.640 112.640 109.239 3.401 RESID 55 (G): CA 44.200 44.200 44.872 -0.672 RESID 55 (G): H 8.140 8.140 7.951 0.189 RESID 56 (D): CA 54.100 54.100 54.081 0.019 RESID 56 (D): CB 41.000 41.000 41.121 -0.121 RESID 56 (D): H 175.600 175.600 7.158 168.442 RESID 57 (Y): N 121.140 121.140 123.582 -2.442 RESID 57 (Y): CA 57.280 57.280 57.003 0.277 RESID 57 (Y): CB 38.400 38.400 41.982 -3.582 RESID 57 (Y): H 8.150 8.150 8.105 0.045 RESID 59 (K): CA 55.410 55.410 55.625 -0.215 RESID 59 (K): CB 34.220 34.220 36.011 -1.791 RESID 60 (N): N 122.740 122.740 117.205 5.535 RESID 60 (N): C 175.260 175.260 173.698 1.562 RESID 60 (N): CA 52.200 52.200 54.379 -2.179 RESID 60 (N): CB 40.230 40.230 38.676 1.554 RESID 60 (N): H 8.360 8.360 8.780 -0.420 RESID 61 (Q): N 120.450 120.450 121.773 -1.323 RESID 61 (Q): C 172.500 172.500 173.602 -1.102 RESID 61 (Q): CA 54.740 54.740 54.187 0.553 RESID 61 (Q): CB 34.840 34.840 32.983 1.857 RESID 61 (Q): H 8.530 8.530 8.361 0.169 RESID 62 (Y): N 123.620 123.620 118.473 5.147 RESID 62 (Y): C 171.430 171.430 173.035 -1.605 RESID 62 (Y): CA 56.840 56.840 55.325 1.515 RESID 62 (Y): CB 39.930 39.930 40.886 -0.956 RESID 62 (Y): H 8.610 8.610 7.897 0.713 RESID 63 (Y): N 123.920 123.920 118.614 5.306 RESID 63 (Y): C 174.280 174.280 175.846 -1.566 RESID 63 (Y): CA 54.580 54.580 55.637 -1.057 RESID 63 (Y): CB 41.320 41.320 41.533 -0.213 RESID 63 (Y): H 8.400 8.400 8.621 -0.221 RESID 64 (G): N 107.510 107.510 109.938 -2.428 RESID 64 (G): C 174.090 174.090 172.332 1.758 RESID 64 (G): CA 44.570 44.570 44.039 0.531 RESID 64 (G): H 8.760 8.760 8.695 0.065 RESID 65 (I): N 128.470 128.470 125.967 2.503 RESID 65 (I): C 174.350 174.350 175.129 -0.779 RESID 65 (I): CA 59.960 59.960 58.450 1.510 RESID 65 (I): CB 39.740 39.740 39.027 0.713 RESID 65 (I): H 8.900 8.900 8.213 0.687 RESID 66 (T): N 115.890 115.890 118.039 -2.149 RESID 66 (T): C 172.600 172.600 172.865 -0.265 RESID 66 (T): CA 58.670 58.670 59.489 -0.819 RESID 66 (T): CB 73.100 73.100 71.812 1.288 RESID 66 (T): H 8.900 8.900 8.287 0.613 RESID 67 (A): N 119.730 119.730 123.201 -3.471 RESID 67 (A): C 176.670 176.670 175.485 1.185 RESID 67 (A): CA 51.500 51.500 50.684 0.816 RESID 67 (A): CB 22.060 22.060 22.586 -0.526 RESID 67 (A): H 9.370 9.370 8.377 0.993 RESID 68 (G): N 104.240 104.240 106.735 -2.495 RESID 68 (G): CA 45.920 45.920 44.605 1.315 RESID 68 (G): H 8.900 8.900 8.022 0.878 RESID 69 (P): CA 61.040 61.040 61.078 -0.038 RESID 69 (P): CB 32.690 32.690 32.635 0.055 RESID 70 (A): N 120.220 120.220 126.857 -6.637 RESID 70 (A): C 175.590 175.590 175.969 -0.379 RESID 70 (A): CA 49.490 49.490 51.059 -1.569 RESID 70 (A): CB 20.980 20.980 20.616 0.364 RESID 70 (A): H 7.870 7.870 8.608 -0.738 RESID 71 (Y): N 126.080 126.080 122.326 3.754 RESID 71 (Y): C 174.090 174.090 175.502 -1.412 RESID 71 (Y): CA 56.120 56.120 57.211 -1.091 RESID 71 (Y): CB 41.920 41.920 41.568 0.352 RESID 71 (Y): H 9.780 9.780 8.903 0.877 RESID 72 (R): N 131.410 131.410 124.868 6.542 RESID 72 (R): C 174.160 174.160 174.915 -0.755 RESID 72 (R): CA 56.020 56.020 55.537 0.483 RESID 72 (R): CB 29.620 29.620 30.654 -1.034 RESID 72 (R): H 8.770 8.770 8.740 0.030 RESID 73 (I): N 129.550 129.550 126.110 3.440 RESID 73 (I): C 175.730 175.730 176.176 -0.446 RESID 73 (I): CA 62.950 62.950 58.844 4.106 RESID 73 (I): CB 38.510 38.510 38.357 0.153 RESID 73 (I): H 8.400 8.400 7.858 0.542 RESID 74 (N): N 114.870 114.870 125.575 -10.705 RESID 74 (N): C 174.860 174.860 175.201 -0.341 RESID 74 (N): CA 51.830 51.830 54.917 -3.087 RESID 74 (N): CB 36.840 36.840 38.617 -1.777 RESID 74 (N): H 7.920 7.920 8.729 -0.809 RESID 75 (D): N 113.980 113.980 119.139 -5.159 RESID 75 (D): C 175.820 175.820 178.135 -2.315 RESID 75 (D): CA 56.920 56.920 53.224 3.696 RESID 75 (D): CB 40.230 40.230 41.013 -0.783 RESID 75 (D): H 8.320 8.320 8.111 0.209 RESID 76 (W): N 113.600 113.600 117.310 -3.710 RESID 76 (W): C 176.310 176.310 175.233 1.077 RESID 76 (W): CA 55.410 55.410 56.480 -1.070 RESID 76 (W): CB 31.160 31.160 27.802 3.358 RESID 76 (W): H 7.970 7.970 8.284 -0.314 RESID 77 (A): N 125.520 125.520 122.324 3.196 RESID 77 (A): C 175.620 175.620 176.962 -1.342 RESID 77 (A): CA 52.070 52.070 51.349 0.721 RESID 77 (A): CB 21.140 21.140 19.069 2.071 RESID 77 (A): H 7.740 7.740 7.626 0.114 RESID 78 (S): N 114.140 114.140 116.326 -2.186 RESID 78 (S): C 170.060 170.060 173.717 -3.657 RESID 78 (S): CA 57.250 57.250 60.485 -3.235 RESID 78 (S): CB 65.320 65.320 64.253 1.067 RESID 78 (S): H 8.100 8.100 7.684 0.416 RESID 79 (I): N 120.650 120.650 121.354 -0.704 RESID 79 (I): C 172.470 172.470 174.519 -2.049 RESID 79 (I): CA 58.450 58.450 60.776 -2.326 RESID 79 (I): CB 42.100 42.100 41.263 0.837 RESID 79 (I): H 8.960 8.960 8.208 0.752 RESID 80 (Y): N 120.580 120.580 123.938 -3.358 RESID 80 (Y): C 173.000 173.000 173.682 -0.682 RESID 80 (Y): CA 55.980 55.980 55.434 0.546 RESID 80 (Y): CB 41.030 41.030 41.481 -0.451 RESID 80 (Y): H 8.360 8.360 8.474 -0.114 RESID 81 (G): N 106.140 106.140 108.835 -2.695 RESID 81 (G): C 170.920 170.920 172.641 -1.721 RESID 81 (G): CA 44.000 44.000 44.214 -0.214 RESID 81 (G): H 8.050 8.050 8.303 -0.253 RESID 82 (V): N 111.380 111.380 118.723 -7.343 RESID 82 (V): C 174.370 174.370 173.492 0.878 RESID 82 (V): CA 58.180 58.180 59.410 -1.230 RESID 82 (V): CB 35.440 35.440 35.673 -0.233 RESID 82 (V): H 8.490 8.490 8.909 -0.419 RESID 83 (V): N 113.660 113.660 121.488 -7.828 RESID 83 (V): C 174.680 174.680 174.311 0.369 RESID 83 (V): CA 59.090 59.090 58.957 0.133 RESID 83 (V): CB 36.020 36.020 35.334 0.686 RESID 83 (V): H 8.970 8.970 8.257 0.713 RESID 84 (G): N 108.310 108.310 114.271 -5.961 RESID 84 (G): C 171.440 171.440 171.708 -0.268 RESID 84 (G): CA 46.770 46.770 44.486 2.284 RESID 84 (G): H 8.480 8.480 8.547 -0.067 RESID 85 (V): N 122.520 122.520 119.258 3.262 RESID 85 (V): C 172.560 172.560 174.986 -2.426 RESID 85 (V): CA 59.170 59.170 60.837 -1.667 RESID 85 (V): CB 35.810 35.810 34.277 1.533 RESID 85 (V): H 8.920 8.920 7.927 0.993 RESID 86 (G): N 113.360 113.360 113.125 0.235 RESID 86 (G): C 172.210 172.210 172.209 0.001 RESID 86 (G): CA 43.280 43.280 43.585 -0.305 RESID 86 (G): H 8.880 8.880 8.293 0.587 RESID 87 (Y): N 123.830 123.830 123.057 0.773 RESID 87 (Y): C 174.030 174.030 175.251 -1.221 RESID 87 (Y): CA 55.930 55.930 55.821 0.109 RESID 87 (Y): CB 42.030 42.030 40.510 1.520 RESID 87 (Y): H 9.310 9.310 8.723 0.587 RESID 88 (G): N 112.300 112.300 110.403 1.897 RESID 88 (G): C 170.620 170.620 172.205 -1.585 RESID 88 (G): CA 44.400 44.400 43.739 0.662 RESID 88 (G): H 8.000 8.000 8.639 -0.639 RESID 89 (K): N 122.410 122.410 119.001 3.409 RESID 89 (K): CA 54.480 54.480 55.147 -0.667 RESID 89 (K): H 8.230 8.230 8.816 -0.586 RESID 90 (F): C 175.190 175.190 174.321 0.869 RESID 90 (F): CA 55.030 55.030 58.047 -3.017 RESID 90 (F): CB 40.510 40.510 40.746 -0.236 RESID 91 (Q): N 122.380 122.380 127.234 -4.854 RESID 91 (Q): CA 55.330 55.330 54.208 1.122 RESID 91 (Q): CB 29.700 29.700 31.887 -2.187 RESID 91 (Q): H 8.370 8.370 8.075 0.295 RESID 94 (E): N 175.780 175.780 119.656 56.124 RESID 94 (E): CA 57.030 57.030 56.896 0.134 RESID 94 (E): CB 29.460 29.460 30.574 -1.114 RESID 95 (Y): N 120.240 120.240 116.084 4.156 RESID 95 (Y): CA 55.290 55.290 56.314 -1.024 RESID 95 (Y): CB 37.730 37.730 40.762 -3.032 RESID 95 (Y): H 7.830 7.830 7.994 -0.164 RESID 97 (T): CA 62.210 62.210 65.491 -3.281 RESID 97 (T): H 174.320 174.320 8.911 165.409 RESID 98 (Y): N 122.540 122.540 118.183 4.357 RESID 98 (Y): C 175.000 175.000 174.361 0.639 RESID 98 (Y): CA 57.530 57.530 59.428 -1.898 RESID 98 (Y): CB 38.350 38.350 39.204 -0.854 RESID 98 (Y): H 8.040 8.040 8.186 -0.146 RESID 101 (D): CA 54.020 54.020 55.303 -1.283 RESID 101 (D): CB 39.700 39.700 40.999 -1.299 RESID 101 (D): H 176.040 176.040 8.888 167.152 RESID 102 (T): N 117.650 117.650 111.090 6.560 RESID 102 (T): C 173.840 173.840 174.246 -0.406 RESID 102 (T): CA 61.590 61.590 63.626 -2.036 RESID 102 (T): CB 69.970 69.970 68.471 1.499 RESID 102 (T): H 8.520 8.520 8.259 0.261 RESID 103 (S): N 119.470 119.470 116.762 2.708 RESID 103 (S): C 173.580 173.580 174.084 -0.504 RESID 103 (S): CA 57.310 57.310 58.261 -0.951 RESID 103 (S): H 8.240 8.240 8.492 -0.252 RESID 104 (D): N 122.250 122.250 122.924 -0.674 RESID 104 (D): C 173.100 173.100 173.733 -0.633 RESID 104 (D): CA 53.600 53.600 54.359 -0.759 RESID 104 (D): CB 44.060 44.060 44.578 -0.518 RESID 104 (D): H 8.270 8.270 7.909 0.361 RESID 105 (Y): N 116.040 116.040 120.690 -4.650 RESID 105 (Y): C 175.860 175.860 176.211 -0.351 RESID 105 (Y): CA 55.550 55.550 56.436 -0.886 RESID 105 (Y): CB 41.630 41.630 40.252 1.379 RESID 105 (Y): H 8.560 8.560 8.420 0.140 RESID 106 (G): N 108.500 108.500 108.477 0.023 RESID 106 (G): C 172.030 172.030 171.445 0.585 RESID 106 (G): CA 44.490 44.490 44.189 0.301 RESID 106 (G): H 9.190 9.190 8.321 0.869 RESID 107 (F): N 121.420 121.420 119.632 1.788 RESID 107 (F): C 175.430 175.430 174.943 0.487 RESID 107 (F): CA 57.540 57.540 56.796 0.744 RESID 107 (F): CB 40.200 40.200 41.215 -1.015 RESID 107 (F): H 8.860 8.860 8.503 0.357 RESID 108 (S): N 123.250 123.250 118.074 5.176 RESID 108 (S): C 171.430 171.430 173.095 -1.665 RESID 108 (S): CA 56.100 56.100 57.125 -1.025 RESID 108 (S): CB 65.720 65.720 65.193 0.527 RESID 108 (S): H 8.110 8.110 8.390 -0.280 RESID 109 (Y): N 117.840 117.840 122.791 -4.951 RESID 109 (Y): C 173.560 173.560 175.095 -1.535 RESID 109 (Y): CA 55.320 55.320 56.267 -0.947 RESID 109 (Y): CB 39.560 39.560 42.432 -2.872 RESID 109 (Y): H 8.480 8.480 8.425 0.055 RESID 110 (G): N 106.400 106.400 108.415 -2.015 RESID 110 (G): C 171.350 171.350 171.623 -0.273 RESID 110 (G): CA 46.160 46.160 44.122 2.038 RESID 110 (G): H 8.980 8.980 8.737 0.243 RESID 111 (A): N 119.140 119.140 121.777 -2.637 RESID 111 (A): C 174.640 174.640 175.010 -0.370 RESID 111 (A): CA 50.970 50.970 50.471 0.499 RESID 111 (A): CB 22.150 22.150 22.873 -0.724 RESID 111 (A): H 8.390 8.390 8.226 0.164 RESID 112 (G): N 106.070 106.070 106.840 -0.770 RESID 112 (G): C 169.770 169.770 171.767 -1.997 RESID 112 (G): CA 45.270 45.270 44.388 0.882 RESID 112 (G): H 7.820 7.820 7.737 0.083 RESID 113 (L): N 116.370 116.370 119.735 -3.365 RESID 113 (L): C 175.090 175.090 175.819 -0.729 RESID 113 (L): CA 52.690 52.690 53.285 -0.595 RESID 113 (L): CB 46.560 46.560 45.535 1.025 RESID 113 (L): H 8.930 8.930 8.396 0.534 RESID 114 (Q): N 115.860 115.860 121.465 -5.605 RESID 114 (Q): C 176.910 176.910 174.152 2.758 RESID 114 (Q): CA 53.730 53.730 54.696 -0.966 RESID 114 (Q): CB 33.290 33.290 33.121 0.169 RESID 114 (Q): H 7.860 7.860 8.435 -0.575 RESID 115 (F): N 126.580 126.580 126.029 0.551 RESID 115 (F): C 175.740 175.740 172.840 2.900 RESID 115 (F): CA 55.200 55.200 57.451 -2.251 RESID 115 (F): CB 43.370 43.370 42.632 0.738 RESID 115 (F): H 9.750 9.750 8.717 1.033 RESID 116 (N): N 119.920 119.920 123.275 -3.355 RESID 116 (N): CA 51.200 51.200 50.851 0.349 RESID 116 (N): CB 40.650 40.650 39.573 1.077 RESID 116 (N): H 9.450 9.450 8.136 1.314 RESID 117 (P): CA 63.700 63.700 61.659 2.041 RESID 118 (M): N 110.530 110.530 119.233 -8.703 RESID 118 (M): C 176.130 176.130 176.606 -0.476 RESID 118 (M): CA 53.980 53.980 56.786 -2.806 RESID 118 (M): CB 36.310 36.310 33.166 3.144 RESID 118 (M): H 7.310 7.310 8.208 -0.898 RESID 119 (E): N 120.320 120.320 122.141 -1.821 RESID 119 (E): C 176.810 176.810 176.184 0.626 RESID 119 (E): CA 59.600 59.600 57.776 1.824 RESID 119 (E): CB 29.150 29.150 29.363 -0.213 RESID 119 (E): H 9.120 9.120 8.906 0.214 RESID 120 (N): N 112.490 112.490 117.781 -5.291 RESID 120 (N): C 174.080 174.080 176.317 -2.237 RESID 120 (N): CA 53.400 53.400 55.084 -1.685 RESID 120 (N): CB 38.830 38.830 38.307 0.523 RESID 120 (N): H 8.430 8.430 8.565 -0.135 RESID 121 (V): N 117.760 117.760 118.255 -0.495 RESID 121 (V): C 174.750 174.750 175.230 -0.480 RESID 121 (V): CA 60.690 60.690 62.623 -1.933 RESID 121 (V): CB 34.900 34.900 30.017 4.883 RESID 121 (V): H 7.500 7.500 7.335 0.165 RESID 122 (A): N 127.190 127.190 123.594 3.596 RESID 122 (A): C 175.140 175.140 175.451 -0.311 RESID 122 (A): CA 49.390 49.390 50.820 -1.430 RESID 122 (A): CB 22.820 22.820 22.041 0.779 RESID 122 (A): H 8.230 8.230 7.462 0.768 RESID 123 (L): N 120.270 120.270 123.603 -3.333 RESID 123 (L): C 174.310 174.310 175.380 -1.070 RESID 123 (L): CA 53.660 53.660 53.073 0.587 RESID 123 (L): CB 44.510 44.510 46.213 -1.703 RESID 123 (L): H 8.910 8.910 8.470 0.440 RESID 124 (D): N 127.350 127.350 119.625 7.725 RESID 124 (D): C 171.830 171.830 174.464 -2.634 RESID 124 (D): CA 53.820 53.820 52.022 1.798 RESID 124 (D): CB 47.490 47.490 44.002 3.488 RESID 124 (D): H 8.580 8.580 8.198 0.382 RESID 125 (F): N 123.390 123.390 119.805 3.585 RESID 125 (F): C 174.130 174.130 174.853 -0.723 RESID 125 (F): CA 55.660 55.660 56.597 -0.937 RESID 125 (F): CB 42.700 42.700 42.969 -0.269 RESID 125 (F): H 8.670 8.670 8.272 0.398 RESID 126 (S): N 118.680 118.680 115.874 2.806 RESID 126 (S): C 169.980 169.980 172.559 -2.579 RESID 126 (S): CA 58.120 58.120 57.303 0.817 RESID 126 (S): CB 66.950 66.950 66.963 -0.013 RESID 126 (S): H 9.390 9.390 8.472 0.918 RESID 127 (Y): N 119.080 119.080 120.433 -1.353 RESID 127 (Y): C 174.390 174.390 175.071 -0.681 RESID 127 (Y): CA 55.440 55.440 56.462 -1.022 RESID 127 (Y): CB 43.100 43.100 41.954 1.146 RESID 127 (Y): H 8.610 8.610 8.705 -0.095 RESID 128 (E): N 130.070 130.070 120.211 9.859 RESID 128 (E): C 172.590 172.590 175.216 -2.626 RESID 128 (E): CA 54.130 54.130 54.493 -0.363 RESID 128 (E): CB 33.500 33.500 34.104 -0.604 RESID 128 (E): H 8.510 8.510 9.084 -0.574 RESID 129 (Q): N 128.670 128.670 123.030 5.640 RESID 129 (Q): C 173.690 173.690 174.627 -0.937 RESID 129 (Q): CA 53.210 53.210 54.285 -1.075 RESID 129 (Q): CB 31.050 31.050 32.739 -1.689 RESID 129 (Q): H 9.330 9.330 8.978 0.352 RESID 130 (S): N 118.630 118.630 121.563 -2.933 RESID 130 (S): C 174.210 174.210 173.862 0.348 RESID 130 (S): CA 56.450 56.450 57.309 -0.859 RESID 130 (S): CB 66.260 66.260 65.750 0.510 RESID 130 (S): H 8.580 8.580 8.132 0.448 RESID 131 (R): N 126.850 126.850 124.240 2.610 RESID 131 (R): C 174.740 174.740 175.970 -1.230 RESID 131 (R): CA 55.340 55.340 55.874 -0.534 RESID 131 (R): CB 30.910 30.910 32.009 -1.099 RESID 131 (R): H 7.690 7.690 8.908 -1.218 RESID 132 (I): N 129.470 129.470 126.623 2.847 RESID 132 (I): C 175.500 175.500 175.427 0.073 RESID 132 (I): CA 58.890 58.890 61.139 -2.249 RESID 132 (I): CB 38.320 38.320 37.878 0.442 RESID 132 (I): H 8.730 8.730 8.699 0.031 RESID 133 (R): N 127.220 127.220 128.112 -0.892 RESID 133 (R): CA 58.110 58.110 55.626 2.484 RESID 133 (R): CB 27.320 27.320 30.892 -3.572 RESID 133 (R): H 9.400 9.400 8.186 1.214 RESID 134 (S): C 173.290 173.290 173.562 -0.272 RESID 134 (S): CA 58.490 58.490 60.202 -1.712 RESID 134 (S): CB 62.860 62.860 63.019 -0.159 RESID 135 (V): N 124.810 124.810 116.140 8.670 RESID 135 (V): C 174.650 174.650 174.103 0.547 RESID 135 (V): CA 61.870 61.870 60.138 1.732 RESID 135 (V): CB 32.060 32.060 33.761 -1.701 RESID 135 (V): H 8.270 8.270 7.232 1.038 RESID 136 (D): N 127.750 127.750 124.842 2.908 RESID 136 (D): C 175.130 175.130 175.609 -0.479 RESID 136 (D): CA 54.220 54.220 53.242 0.978 RESID 136 (D): CB 41.750 41.750 43.873 -2.123 RESID 136 (D): H 8.010 8.010 8.459 -0.449 RESID 137 (V): N 124.520 124.520 124.546 -0.026 RESID 137 (V): C 174.690 174.690 175.317 -0.627 RESID 137 (V): CA 60.450 60.450 61.233 -0.784 RESID 137 (V): CB 32.800 32.800 33.371 -0.571 RESID 137 (V): H 8.720 8.720 7.807 0.913 RESID 138 (G): N 116.920 116.920 114.679 2.241 RESID 138 (G): C 172.930 172.930 172.835 0.095 RESID 138 (G): CA 44.480 44.480 44.460 0.020 RESID 138 (G): H 8.240 8.240 8.336 -0.096 RESID 139 (T): N 125.070 125.070 122.873 2.197 RESID 139 (T): C 171.920 171.920 173.508 -1.588 RESID 139 (T): CA 60.890 60.890 61.474 -0.584 RESID 139 (T): CB 70.290 70.290 71.981 -1.690 RESID 139 (T): H 8.710 8.710 8.199 0.511 RESID 140 (W): N 125.840 125.840 125.561 0.279 RESID 140 (W): C 175.070 175.070 173.809 1.261 RESID 140 (W): CA 55.130 55.130 54.902 0.228 RESID 140 (W): CB 32.100 32.100 31.854 0.246 RESID 140 (W): H 8.330 8.330 7.917 0.413 RESID 141 (I): N 123.240 123.240 115.968 7.272 RESID 141 (I): C 174.870 174.870 173.772 1.098 RESID 141 (I): CA 60.390 60.390 58.578 1.812 RESID 141 (I): CB 40.630 40.630 42.505 -1.875 RESID 141 (I): H 8.980 8.980 8.575 0.405 RESID 142 (A): N 127.680 127.680 123.573 4.107 RESID 142 (A): C 175.700 175.700 175.565 0.135 RESID 142 (A): CA 50.530 50.530 50.352 0.178 RESID 142 (A): CB 22.210 22.210 22.458 -0.248 RESID 142 (A): H 8.350 8.350 7.921 0.429 RESID 143 (G): N 109.030 109.030 109.202 -0.172 RESID 143 (G): C 172.090 172.090 171.845 0.245 RESID 143 (G): CA 45.430 45.430 44.288 1.142 RESID 143 (G): H 9.520 9.520 8.150 1.370 RESID 144 (V): N 114.110 114.110 116.011 -1.901 RESID 144 (V): C 174.010 174.010 174.742 -0.732 RESID 144 (V): CA 58.270 58.270 58.549 -0.279 RESID 144 (V): CB 35.490 35.490 34.659 0.831 RESID 144 (V): H 8.750 8.750 8.524 0.226 RESID 145 (G): N 107.360 107.360 110.758 -3.398 RESID 145 (G): C 171.210 171.210 171.786 -0.576 RESID 145 (G): CA 46.770 46.770 44.816 1.954 RESID 145 (G): H 8.590 8.590 8.503 0.087 RESID 146 (Y): N 121.960 121.960 114.706 7.254 RESID 146 (Y): C 172.440 172.440 173.615 -1.175 RESID 146 (Y): CA 55.250 55.250 55.453 -0.203 RESID 146 (Y): CB 44.270 44.270 41.703 2.567 RESID 146 (Y): H 8.370 8.370 7.794 0.576 RESID 147 (R): N 129.590 129.590 120.345 9.245 RESID 147 (R): C 173.850 173.850 175.045 -1.195 RESID 147 (R): CA 53.360 53.360 54.609 -1.249 RESID 147 (R): CB 32.420 32.420 33.594 -1.174 RESID 147 (R): H 7.690 7.690 8.466 -0.776 N HA C CA CB H RESID 3 (S): 7.218 ----- -0.651 -0.932 -0.758 0.458 RESID 4 (T): 4.586 ----- 1.751 1.308 -1.399 0.127 RESID 5 (V): 7.111 ----- 0.887 0.378 -1.127 0.940 RESID 6 (T): -8.035 ----- -0.008 -2.333 -0.729 0.580 RESID 7 (G): -5.201 ----- 0.194 0.403 ----- 0.225 RESID 8 (G): -3.552 ----- 0.932 0.538 ----- 0.892 RESID 9 (Y): 4.807 ----- -0.709 2.000 -0.512 0.456 RESID 10 (A): 7.425 ----- -1.042 -1.976 -0.399 -1.855 RESID 11 (Q): -2.702 ----- 1.751 -0.136 -0.699 0.199 RESID 12 (S): 3.501 ----- -0.360 0.850 -1.528 0.849 RESID 13 (D): -3.260 ----- -0.075 -0.553 -0.467 0.814 RESID 14 (A): 0.828 ----- -0.265 -1.277 -1.514 0.198 RESID 15 (Q): 0.377 ----- -0.043 2.638 -2.370 -0.200 RESID 16 (G): 2.134 ----- 0.303 -1.022 ----- -0.028 RESID 17 (Q): -3.813 ----- 0.730 -1.251 3.458 -0.594 RESID 18 (M): 1.311 ----- 1.092 1.249 -0.053 0.728 RESID 19 (N): -0.893 ----- -1.115 -0.256 -0.587 -0.602 RESID 20 (K): 1.317 ----- 0.427 -1.997 -1.610 -0.204 RESID 21 (M): 4.019 ----- 0.002 0.359 -3.369 0.666 RESID 22 (G): 3.886 ----- 1.462 0.370 ----- 0.330 RESID 23 (G): 12.132 ----- -0.054 1.823 ----- 0.231 RESID 24 (F): 1.163 ----- -2.851 -1.868 0.779 0.494 RESID 25 (N): -1.771 ----- -1.883 -1.084 4.434 -0.057 RESID 26 (L): 0.897 ----- -0.212 -0.404 1.485 0.741 RESID 27 (K): -2.421 ----- -0.550 0.515 -0.322 0.228 RESID 28 (Y): 1.356 ----- -1.027 1.097 -0.656 -0.102 RESID 29 (R): 7.150 ----- -1.400 -1.088 -1.116 0.328 RESID 30 (Y): 1.716 ----- 1.068 -0.001 -0.034 0.697 RESID 31 (E): 2.301 ----- -1.226 -1.047 1.800 0.645 RESID 32 (E): -2.536 ----- 1.411 -0.273 -2.796 0.567 RESID 33 (D): 1.323 ----- 0.149 2.500 -1.262 0.211 RESID 34 (N): -0.742 ----- -1.578 -1.949 -0.091 -0.263 RESID 35 (S): -2.908 ----- ----- -4.566 1.415 -1.176 RESID 36 (P): ----- ----- ----- 1.107 -1.314 ----- RESID 37 (L): 1.275 ----- -1.090 -0.496 1.107 -0.394 RESID 38 (G): 9.651 ----- -0.601 0.272 ----- 1.162 RESID 39 (V): -9.129 ----- -3.420 -2.800 2.663 -0.036 RESID 40 (I): -1.439 ----- -3.134 -0.491 2.947 0.845 RESID 41 (G): 0.011 ----- -0.053 -0.514 ----- 1.090 RESID 42 (S): -2.207 ----- -0.937 -0.706 -4.059 1.025 RESID 43 (F): 6.195 ----- -2.737 -0.580 0.206 0.229 RESID 44 (T): 6.910 ----- -1.988 -0.623 -0.754 0.258 RESID 45 (Y): -0.537 ----- -1.361 -0.661 -0.600 -0.592 RESID 46 (T): -1.359 ----- -1.908 -2.386 1.923 0.632 RESID 47 (E): -12.762 ----- ----- 0.142 0.210 -0.655 RESID 49 (S): ----- ----- ----- -1.801 0.411 165.879 RESID 50 (R): -1.529 ----- 0.790 -1.149 -0.249 -0.133 RESID 51 (T): -1.052 ----- 1.036 -0.282 ----- -0.083 RESID 52 (A): ----- ----- ----- 0.770 -1.754 167.253 RESID 53 (S): -2.203 ----- -0.115 0.122 -1.030 -0.204 RESID 54 (S): -3.994 ----- -1.615 -1.291 -0.236 -0.432 RESID 55 (G): 3.401 ----- ----- -0.672 ----- 0.189 RESID 56 (D): ----- ----- ----- 0.019 -0.121 168.442 RESID 57 (Y): -2.442 ----- ----- 0.277 -3.582 0.045 RESID 59 (K): ----- ----- ----- -0.215 -1.791 ----- RESID 60 (N): 5.535 ----- 1.562 -2.179 1.554 -0.420 RESID 61 (Q): -1.323 ----- -1.102 0.553 1.857 0.169 RESID 62 (Y): 5.147 ----- -1.605 1.515 -0.956 0.713 RESID 63 (Y): 5.306 ----- -1.566 -1.057 -0.213 -0.221 RESID 64 (G): -2.428 ----- 1.758 0.531 ----- 0.065 RESID 65 (I): 2.503 ----- -0.779 1.510 0.713 0.687 RESID 66 (T): -2.149 ----- -0.265 -0.819 1.288 0.613 RESID 67 (A): -3.471 ----- 1.185 0.816 -0.526 0.993 RESID 68 (G): -2.495 ----- ----- 1.315 ----- 0.878 RESID 69 (P): ----- ----- ----- -0.038 0.055 ----- RESID 70 (A): -6.637 ----- -0.379 -1.569 0.364 -0.738 RESID 71 (Y): 3.754 ----- -1.412 -1.091 0.352 0.877 RESID 72 (R): 6.542 ----- -0.755 0.483 -1.034 0.030 RESID 73 (I): 3.440 ----- -0.446 4.106 0.153 0.542 RESID 74 (N): -10.705 ----- -0.341 -3.087 -1.777 -0.809 RESID 75 (D): -5.159 ----- -2.315 3.696 -0.783 0.209 RESID 76 (W): -3.710 ----- 1.077 -1.070 3.358 -0.314 RESID 77 (A): 3.196 ----- -1.342 0.721 2.071 0.114 RESID 78 (S): -2.186 ----- -3.657 -3.235 1.067 0.416 RESID 79 (I): -0.704 ----- -2.049 -2.326 0.837 0.752 RESID 80 (Y): -3.358 ----- -0.682 0.546 -0.451 -0.114 RESID 81 (G): -2.695 ----- -1.721 -0.214 ----- -0.253 RESID 82 (V): -7.343 ----- 0.878 -1.230 -0.233 -0.419 RESID 83 (V): -7.828 ----- 0.369 0.133 0.686 0.713 RESID 84 (G): -5.961 ----- -0.268 2.284 ----- -0.067 RESID 85 (V): 3.262 ----- -2.426 -1.667 1.533 0.993 RESID 86 (G): 0.235 ----- 0.001 -0.305 ----- 0.587 RESID 87 (Y): 0.773 ----- -1.221 0.109 1.520 0.587 RESID 88 (G): 1.897 ----- -1.585 0.662 ----- -0.639 RESID 89 (K): 3.409 ----- ----- -0.667 ----- -0.586 RESID 90 (F): ----- ----- 0.869 -3.017 -0.236 ----- RESID 91 (Q): -4.854 ----- ----- 1.122 -2.187 0.295 RESID 94 (E): 56.124 ----- ----- 0.134 -1.114 ----- RESID 95 (Y): 4.156 ----- ----- -1.024 -3.032 -0.164 RESID 97 (T): ----- ----- ----- -3.281 ----- 165.409 RESID 98 (Y): 4.357 ----- 0.639 -1.898 -0.854 -0.146 RESID 101 (D): ----- ----- ----- -1.283 -1.299 167.152 RESID 102 (T): 6.560 ----- -0.406 -2.036 1.499 0.261 RESID 103 (S): 2.708 ----- -0.504 -0.951 ----- -0.252 RESID 104 (D): -0.674 ----- -0.633 -0.759 -0.518 0.361 RESID 105 (Y): -4.650 ----- -0.351 -0.886 1.379 0.140 RESID 106 (G): 0.023 ----- 0.585 0.301 ----- 0.869 RESID 107 (F): 1.788 ----- 0.487 0.744 -1.015 0.357 RESID 108 (S): 5.176 ----- -1.665 -1.025 0.527 -0.280 RESID 109 (Y): -4.951 ----- -1.535 -0.947 -2.872 0.055 RESID 110 (G): -2.015 ----- -0.273 2.038 ----- 0.243 RESID 111 (A): -2.637 ----- -0.370 0.499 -0.724 0.164 RESID 112 (G): -0.770 ----- -1.997 0.882 ----- 0.083 RESID 113 (L): -3.365 ----- -0.729 -0.595 1.025 0.534 RESID 114 (Q): -5.605 ----- 2.758 -0.966 0.169 -0.575 RESID 115 (F): 0.551 ----- 2.900 -2.251 0.738 1.033 RESID 116 (N): -3.355 ----- ----- 0.349 1.077 1.314 RESID 117 (P): ----- ----- ----- 2.041 ----- ----- RESID 118 (M): -8.703 ----- -0.476 -2.806 3.144 -0.898 RESID 119 (E): -1.821 ----- 0.626 1.824 -0.213 0.214 RESID 120 (N): -5.291 ----- -2.237 -1.685 0.523 -0.135 RESID 121 (V): -0.495 ----- -0.480 -1.933 4.883 0.165 RESID 122 (A): 3.596 ----- -0.311 -1.430 0.779 0.768 RESID 123 (L): -3.333 ----- -1.070 0.587 -1.703 0.440 RESID 124 (D): 7.725 ----- -2.634 1.798 3.488 0.382 RESID 125 (F): 3.585 ----- -0.723 -0.937 -0.269 0.398 RESID 126 (S): 2.806 ----- -2.579 0.817 -0.013 0.918 RESID 127 (Y): -1.353 ----- -0.681 -1.022 1.146 -0.095 RESID 128 (E): 9.859 ----- -2.626 -0.363 -0.604 -0.574 RESID 129 (Q): 5.640 ----- -0.937 -1.075 -1.689 0.352 RESID 130 (S): -2.933 ----- 0.348 -0.859 0.510 0.448 RESID 131 (R): 2.610 ----- -1.230 -0.534 -1.099 -1.218 RESID 132 (I): 2.847 ----- 0.073 -2.249 0.442 0.031 RESID 133 (R): -0.892 ----- ----- 2.484 -3.572 1.214 RESID 134 (S): ----- ----- -0.272 -1.712 -0.159 ----- RESID 135 (V): 8.670 ----- 0.547 1.732 -1.701 1.038 RESID 136 (D): 2.908 ----- -0.479 0.978 -2.123 -0.449 RESID 137 (V): -0.026 ----- -0.627 -0.784 -0.571 0.913 RESID 138 (G): 2.241 ----- 0.095 0.020 ----- -0.096 RESID 139 (T): 2.197 ----- -1.588 -0.584 -1.690 0.511 RESID 140 (W): 0.279 ----- 1.261 0.228 0.246 0.413 RESID 141 (I): 7.272 ----- 1.098 1.812 -1.875 0.405 RESID 142 (A): 4.107 ----- 0.135 0.178 -0.248 0.429 RESID 143 (G): -0.172 ----- 0.245 1.142 ----- 1.370 RESID 144 (V): -1.901 ----- -0.732 -0.279 0.831 0.226 RESID 145 (G): -3.398 ----- -0.576 1.954 ----- 0.087 RESID 146 (Y): 7.254 ----- -1.175 -0.203 2.567 0.576 RESID 147 (R): 9.245 ----- -1.195 -1.249 -1.174 -0.776 DATA CS_STAT_INFO N RMS: 6.728 ppm Count: 128 Average Difference: -0.824 +/- 6.703 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.328 ppm Count: 119 Average Difference: 0.479 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.466 ppm Count: 139 Average Difference: 0.277 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 114 Average Difference: 0.101 +/- 1.641 ppm DATA CS_STAT_INFO HN RMS: 32.475 ppm Count: 132 Average Difference: -6.524 +/- 31.934 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 112.392 1.888 RESID 2 (T): C 173.570 173.570 173.137 0.433 RESID 2 (T): CA 61.040 61.040 60.828 0.212 RESID 2 (T): CB 71.930 71.930 71.130 0.799 RESID 2 (T): H 8.490 8.490 8.461 0.029 RESID 3 (S): N 122.430 122.430 115.771 6.659 RESID 3 (S): C 172.590 172.590 173.138 -0.548 RESID 3 (S): CA 56.760 56.760 57.120 -0.360 RESID 3 (S): CB 65.480 65.480 66.171 -0.690 RESID 3 (S): H 9.000 9.000 8.205 0.795 RESID 4 (T): N 117.240 117.240 112.179 5.061 RESID 4 (T): C 174.640 174.640 173.448 1.192 RESID 4 (T): CA 61.390 61.390 60.149 1.241 RESID 4 (T): CB 70.680 70.680 71.838 -1.158 RESID 4 (T): H 8.610 8.610 8.013 0.597 RESID 5 (V): N 129.440 129.440 122.269 7.171 RESID 5 (V): C 174.770 174.770 174.960 -0.190 RESID 5 (V): CA 59.760 59.760 60.319 -0.559 RESID 5 (V): CB 33.490 33.490 34.018 -0.528 RESID 5 (V): H 8.750 8.750 7.797 0.953 RESID 6 (T): N 116.430 116.430 122.367 -5.937 RESID 6 (T): C 172.930 172.930 173.208 -0.278 RESID 6 (T): CA 58.590 58.590 60.685 -2.095 RESID 6 (T): CB 70.930 70.930 71.822 -0.892 RESID 6 (T): H 8.890 8.890 8.018 0.872 RESID 7 (G): N 105.590 105.590 109.930 -4.340 RESID 7 (G): C 172.430 172.430 171.712 0.718 RESID 7 (G): CA 44.320 44.320 43.611 0.709 RESID 7 (G): H 8.760 8.760 8.261 0.499 RESID 8 (G): N 106.530 106.530 108.918 -2.388 RESID 8 (G): C 173.030 173.030 171.506 1.524 RESID 8 (G): CA 45.930 45.930 44.340 1.590 RESID 8 (G): H 9.100 9.100 7.433 1.667 RESID 9 (Y): N 121.730 121.730 118.376 3.354 RESID 9 (Y): C 172.390 172.390 174.250 -1.860 RESID 9 (Y): CA 56.840 56.840 56.203 0.637 RESID 9 (Y): CB 41.080 41.080 41.990 -0.910 RESID 9 (Y): H 8.410 8.410 7.960 0.450 RESID 10 (A): N 128.460 128.460 123.852 4.608 RESID 10 (A): C 174.020 174.020 176.081 -2.061 RESID 10 (A): CA 48.210 48.210 49.418 -1.208 RESID 10 (A): CB 22.220 22.220 22.165 0.055 RESID 10 (A): H 6.910 6.910 9.094 -2.184 RESID 11 (Q): N 118.830 118.830 121.441 -2.611 RESID 11 (Q): C 175.650 175.650 175.471 0.179 RESID 11 (Q): CA 53.830 53.830 53.534 0.296 RESID 11 (Q): CB 32.060 32.060 32.820 -0.760 RESID 11 (Q): H 8.100 8.100 8.432 -0.332 RESID 12 (S): N 124.200 124.200 119.279 4.921 RESID 12 (S): C 172.710 172.710 174.102 -1.392 RESID 12 (S): CA 57.190 57.190 57.035 0.155 RESID 12 (S): CB 64.180 64.180 65.460 -1.280 RESID 12 (S): H 9.160 9.160 8.596 0.564 RESID 13 (D): N 124.950 124.950 122.255 2.695 RESID 13 (D): C 174.860 174.860 175.412 -0.552 RESID 13 (D): CA 52.960 52.960 53.973 -1.013 RESID 13 (D): CB 42.920 42.920 41.769 1.151 RESID 13 (D): H 9.070 9.070 8.200 0.870 RESID 14 (A): N 128.730 128.730 125.910 2.820 RESID 14 (A): C 176.230 176.230 177.188 -0.958 RESID 14 (A): CA 49.810 49.810 51.450 -1.640 RESID 14 (A): CB 19.500 19.500 20.501 -1.001 RESID 14 (A): H 8.560 8.560 8.143 0.417 RESID 15 (Q): N 122.750 122.750 122.115 0.635 RESID 15 (Q): C 176.660 176.660 176.196 0.464 RESID 15 (Q): CA 57.120 57.120 54.960 2.160 RESID 15 (Q): CB 28.160 28.160 30.013 -1.853 RESID 15 (Q): H 8.340 8.340 8.736 -0.396 RESID 16 (G): N 112.800 112.800 108.438 4.362 RESID 16 (G): C 174.400 174.400 173.927 0.473 RESID 16 (G): CA 45.180 45.180 45.440 -0.260 RESID 16 (G): H 8.650 8.650 8.294 0.356 RESID 17 (Q): N 119.300 119.300 118.840 0.460 RESID 17 (Q): C 175.720 175.720 175.000 0.720 RESID 17 (Q): CA 54.600 54.600 56.729 -2.129 RESID 17 (Q): CB 32.800 32.800 27.513 5.287 RESID 17 (Q): H 8.080 8.080 8.794 -0.714 RESID 18 (M): N 120.170 120.170 116.536 3.634 RESID 18 (M): C 175.400 175.400 174.821 0.579 RESID 18 (M): CA 55.980 55.980 53.956 2.023 RESID 18 (M): CB 35.590 35.590 35.931 -0.341 RESID 18 (M): H 8.370 8.370 7.702 0.668 RESID 19 (N): N 117.900 117.900 119.354 -1.454 RESID 19 (N): C 174.400 174.400 174.738 -0.338 RESID 19 (N): CA 52.300 52.300 52.581 -0.281 RESID 19 (N): CB 39.400 39.400 39.772 -0.372 RESID 19 (N): H 7.990 7.990 8.468 -0.478 RESID 20 (K): N 120.800 120.800 122.792 -1.992 RESID 20 (K): C 176.410 176.410 176.119 0.291 RESID 20 (K): CA 55.700 55.700 56.871 -1.171 RESID 20 (K): CB 31.900 31.900 33.429 -1.529 RESID 20 (K): H 8.340 8.340 8.563 -0.223 RESID 21 (M): N 120.500 120.500 118.359 2.141 RESID 21 (M): C 175.270 175.270 175.806 -0.536 RESID 21 (M): CA 54.800 54.800 54.689 0.111 RESID 21 (M): CB 34.730 34.730 36.099 -1.369 RESID 21 (M): H 8.580 8.580 7.836 0.744 RESID 22 (G): N 111.280 111.280 108.802 2.478 RESID 22 (G): C 174.030 174.030 172.429 1.601 RESID 22 (G): CA 43.810 43.810 44.049 -0.239 RESID 22 (G): H 8.430 8.430 8.396 0.034 RESID 23 (G): N 120.170 120.170 110.383 9.787 RESID 23 (G): C 171.850 171.850 171.842 0.008 RESID 23 (G): CA 46.150 46.150 43.921 2.229 RESID 23 (G): H 8.180 8.180 8.416 -0.236 RESID 24 (F): N 121.370 121.370 123.489 -2.119 RESID 24 (F): C 171.570 171.570 173.704 -2.134 RESID 24 (F): CA 54.730 54.730 55.807 -1.077 RESID 24 (F): CB 43.510 43.510 42.790 0.720 RESID 24 (F): H 9.230 9.230 8.647 0.583 RESID 25 (N): N 118.950 118.950 124.647 -5.697 RESID 25 (N): C 172.080 172.080 172.921 -0.841 RESID 25 (N): CA 50.870 50.870 51.539 -0.669 RESID 25 (N): CB 46.450 46.450 41.713 4.737 RESID 25 (N): H 8.520 8.520 7.808 0.712 RESID 26 (L): N 126.150 126.150 124.081 2.069 RESID 26 (L): C 175.620 175.620 174.877 0.743 RESID 26 (L): CA 53.490 53.490 53.719 -0.229 RESID 26 (L): CB 46.630 46.630 46.178 0.452 RESID 26 (L): H 9.340 9.340 8.270 1.070 RESID 27 (K): N 117.980 117.980 124.128 -6.148 RESID 27 (K): C 175.120 175.120 175.504 -0.384 RESID 27 (K): CA 55.190 55.190 54.068 1.122 RESID 27 (K): CB 36.570 36.570 36.518 0.052 RESID 27 (K): H 8.850 8.850 8.398 0.452 RESID 28 (Y): N 120.820 120.820 119.697 1.123 RESID 28 (Y): C 172.480 172.480 173.770 -1.290 RESID 28 (Y): CA 56.280 56.280 55.203 1.077 RESID 28 (Y): CB 41.900 41.900 41.782 0.118 RESID 28 (Y): H 8.430 8.430 8.364 0.066 RESID 29 (R): N 129.660 129.660 120.247 9.413 RESID 29 (R): C 172.780 172.780 174.913 -2.133 RESID 29 (R): CA 53.000 53.000 54.334 -1.334 RESID 29 (R): CB 34.010 34.010 34.970 -0.960 RESID 29 (R): H 8.670 8.670 7.943 0.727 RESID 30 (Y): N 127.210 127.210 121.104 6.106 RESID 30 (Y): C 175.000 175.000 175.769 -0.769 RESID 30 (Y): CA 56.830 56.830 56.747 0.083 RESID 30 (Y): CB 42.140 42.140 41.353 0.787 RESID 30 (Y): H 8.930 8.930 8.336 0.594 RESID 31 (E): N 128.090 128.090 123.553 4.537 RESID 31 (E): C 174.250 174.250 175.985 -1.735 RESID 31 (E): CA 54.630 54.630 56.106 -1.476 RESID 31 (E): CB 32.490 32.490 30.981 1.509 RESID 31 (E): H 8.170 8.170 8.309 -0.139 RESID 32 (E): N 122.610 122.610 125.114 -2.504 RESID 32 (E): C 176.920 176.920 175.803 1.117 RESID 32 (E): CA 54.570 54.570 54.919 -0.349 RESID 32 (E): CB 30.770 30.770 32.542 -1.772 RESID 32 (E): H 9.120 9.120 8.554 0.566 RESID 33 (D): N 121.920 121.920 120.958 0.962 RESID 33 (D): C 176.990 176.990 176.580 0.410 RESID 33 (D): CA 55.870 55.870 53.687 2.183 RESID 33 (D): CB 40.270 40.270 41.893 -1.623 RESID 33 (D): H 8.600 8.600 8.357 0.243 RESID 34 (N): N 115.300 115.300 117.112 -1.812 RESID 34 (N): C 174.280 174.280 176.735 -2.455 RESID 34 (N): CA 53.360 53.360 55.789 -2.429 RESID 34 (N): CB 37.950 37.950 38.826 -0.876 RESID 34 (N): H 8.420 8.420 8.609 -0.189 RESID 35 (S): N 112.970 112.970 113.389 -0.419 RESID 35 (S): CA 54.260 54.260 59.085 -4.825 RESID 35 (S): CB 64.920 64.920 62.907 2.013 RESID 35 (S): H 7.270 7.270 8.036 -0.766 RESID 36 (P): CA 63.360 63.360 62.083 1.278 RESID 36 (P): CB 31.470 31.470 32.693 -1.223 RESID 37 (L): N 123.000 123.000 122.172 0.828 RESID 37 (L): C 176.300 176.300 177.384 -1.084 RESID 37 (L): CA 53.840 53.840 54.313 -0.473 RESID 37 (L): CB 43.690 43.690 42.636 1.054 RESID 37 (L): H 7.910 7.910 8.315 -0.405 RESID 38 (G): N 117.320 117.320 108.145 9.175 RESID 38 (G): C 172.340 172.340 173.278 -0.938 RESID 38 (G): CA 44.430 44.430 44.416 0.014 RESID 38 (G): H 9.110 9.110 7.990 1.120 RESID 39 (V): N 116.550 116.550 125.618 -9.068 RESID 39 (V): C 171.720 171.720 175.530 -3.810 RESID 39 (V): CA 59.000 59.000 62.334 -3.334 RESID 39 (V): CB 35.610 35.610 32.981 2.629 RESID 39 (V): H 7.980 7.980 8.072 -0.092 RESID 40 (I): N 125.640 125.640 121.730 3.910 RESID 40 (I): C 171.600 171.600 174.234 -2.634 RESID 40 (I): CA 58.540 58.540 58.028 0.513 RESID 40 (I): CB 44.130 44.130 41.794 2.336 RESID 40 (I): H 9.160 9.160 8.224 0.936 RESID 41 (G): N 111.830 111.830 109.714 2.116 RESID 41 (G): C 172.000 172.000 171.463 0.537 RESID 41 (G): CA 43.150 43.150 43.658 -0.508 RESID 41 (G): H 8.930 8.930 7.423 1.507 RESID 42 (S): N 116.940 116.940 117.091 -0.151 RESID 42 (S): C 172.100 172.100 172.546 -0.446 RESID 42 (S): CA 56.220 56.220 55.927 0.293 RESID 42 (S): CB 62.920 62.920 65.495 -2.575 RESID 42 (S): H 9.190 9.190 8.248 0.942 RESID 43 (F): N 129.230 129.230 124.285 4.945 RESID 43 (F): C 172.920 172.920 175.456 -2.536 RESID 43 (F): CA 55.960 55.960 56.241 -0.281 RESID 43 (F): CB 42.430 42.430 42.097 0.333 RESID 43 (F): H 9.300 9.300 8.739 0.561 RESID 44 (T): N 126.530 126.530 119.570 6.960 RESID 44 (T): C 171.340 171.340 172.979 -1.639 RESID 44 (T): CA 60.410 60.410 61.128 -0.718 RESID 44 (T): CB 70.220 70.220 71.391 -1.171 RESID 44 (T): H 8.820 8.820 8.474 0.346 RESID 45 (Y): N 125.840 125.840 128.253 -2.413 RESID 45 (Y): C 174.000 174.000 173.960 0.040 RESID 45 (Y): CA 55.670 55.670 56.105 -0.436 RESID 45 (Y): CB 41.000 41.000 42.461 -1.461 RESID 45 (Y): H 8.210 8.210 8.696 -0.486 RESID 46 (T): N 117.670 117.670 123.956 -6.286 RESID 46 (T): C 171.910 171.910 172.970 -1.060 RESID 46 (T): CA 58.720 58.720 60.893 -2.173 RESID 46 (T): CB 71.710 71.710 70.981 0.729 RESID 46 (T): H 8.550 8.550 7.895 0.655 RESID 47 (E): N 112.160 112.160 124.252 -12.092 RESID 47 (E): CA 54.580 54.580 55.165 -0.585 RESID 47 (E): CB 32.670 32.670 33.470 -0.800 RESID 47 (E): H 8.170 8.170 8.972 -0.802 RESID 49 (S): CA 58.210 58.210 56.715 1.495 RESID 49 (S): CB 64.070 64.070 64.836 -0.766 RESID 49 (S): H 174.130 174.130 8.638 165.492 RESID 50 (R): N 124.000 124.000 125.455 -1.455 RESID 50 (R): C 176.270 176.270 176.800 -0.530 RESID 50 (R): CA 55.960 55.960 58.145 -2.185 RESID 50 (R): CB 30.980 30.980 30.969 0.011 RESID 50 (R): H 8.600 8.600 8.632 -0.032 RESID 51 (T): N 115.720 115.720 107.719 8.001 RESID 51 (T): C 174.400 174.400 172.543 1.857 RESID 51 (T): CA 61.820 61.820 59.830 1.990 RESID 51 (T): H 8.240 8.240 7.815 0.425 RESID 52 (A): CA 52.000 52.000 52.396 -0.396 RESID 52 (A): CB 18.800 18.800 17.089 1.711 RESID 52 (A): H 175.230 175.230 8.518 166.712 RESID 53 (S): N 113.990 113.990 118.156 -4.166 RESID 53 (S): C 175.360 175.360 174.841 0.519 RESID 53 (S): CA 58.350 58.350 57.903 0.447 RESID 53 (S): CB 62.930 62.930 64.060 -1.130 RESID 53 (S): H 8.000 8.000 7.864 0.136 RESID 54 (S): N 113.510 113.510 121.346 -7.836 RESID 54 (S): C 173.880 173.880 175.244 -1.364 RESID 54 (S): CA 58.500 58.500 60.309 -1.809 RESID 54 (S): CB 62.960 62.960 63.270 -0.310 RESID 54 (S): H 8.050 8.050 8.750 -0.700 RESID 55 (G): N 112.640 112.640 108.233 4.407 RESID 55 (G): CA 44.200 44.200 44.822 -0.622 RESID 55 (G): H 8.140 8.140 7.782 0.358 RESID 56 (D): CA 54.100 54.100 54.207 -0.107 RESID 56 (D): CB 41.000 41.000 41.041 -0.041 RESID 56 (D): H 175.600 175.600 7.212 168.388 RESID 57 (Y): N 121.140 121.140 123.852 -2.712 RESID 57 (Y): CA 57.280 57.280 57.285 -0.005 RESID 57 (Y): CB 38.400 38.400 41.116 -2.716 RESID 57 (Y): H 8.150 8.150 8.098 0.052 RESID 59 (K): CA 55.410 55.410 57.977 -2.567 RESID 59 (K): CB 34.220 34.220 32.667 1.553 RESID 60 (N): N 122.740 122.740 118.153 4.587 RESID 60 (N): C 175.260 175.260 173.937 1.323 RESID 60 (N): CA 52.200 52.200 53.884 -1.684 RESID 60 (N): CB 40.230 40.230 38.190 2.040 RESID 60 (N): H 8.360 8.360 7.918 0.442 RESID 61 (Q): N 120.450 120.450 125.114 -4.664 RESID 61 (Q): C 172.500 172.500 173.446 -0.946 RESID 61 (Q): CA 54.740 54.740 54.119 0.621 RESID 61 (Q): CB 34.840 34.840 32.353 2.487 RESID 61 (Q): H 8.530 8.530 7.309 1.221 RESID 62 (Y): N 123.620 123.620 123.928 -0.308 RESID 62 (Y): C 171.430 171.430 174.655 -3.225 RESID 62 (Y): CA 56.840 56.840 55.585 1.255 RESID 62 (Y): CB 39.930 39.930 41.609 -1.679 RESID 62 (Y): H 8.610 8.610 7.909 0.701 RESID 63 (Y): N 123.920 123.920 123.167 0.753 RESID 63 (Y): C 174.280 174.280 173.699 0.581 RESID 63 (Y): CA 54.580 54.580 56.026 -1.446 RESID 63 (Y): CB 41.320 41.320 42.785 -1.465 RESID 63 (Y): H 8.400 8.400 8.239 0.161 RESID 64 (G): N 107.510 107.510 113.104 -5.594 RESID 64 (G): C 174.090 174.090 171.648 2.442 RESID 64 (G): CA 44.570 44.570 43.955 0.615 RESID 64 (G): H 8.760 8.760 8.167 0.593 RESID 65 (I): N 128.470 128.470 122.296 6.174 RESID 65 (I): C 174.350 174.350 174.663 -0.313 RESID 65 (I): CA 59.960 59.960 60.047 -0.087 RESID 65 (I): CB 39.740 39.740 41.150 -1.410 RESID 65 (I): H 8.900 8.900 8.306 0.594 RESID 66 (T): N 115.890 115.890 121.705 -5.815 RESID 66 (T): C 172.600 172.600 172.527 0.073 RESID 66 (T): CA 58.670 58.670 59.223 -0.553 RESID 66 (T): CB 73.100 73.100 70.735 2.365 RESID 66 (T): H 8.900 8.900 8.271 0.629 RESID 67 (A): N 119.730 119.730 125.886 -6.156 RESID 67 (A): C 176.670 176.670 175.231 1.439 RESID 67 (A): CA 51.500 51.500 50.351 1.149 RESID 67 (A): CB 22.060 22.060 22.733 -0.673 RESID 67 (A): H 9.370 9.370 8.443 0.927 RESID 68 (G): N 104.240 104.240 105.963 -1.723 RESID 68 (G): CA 45.920 45.920 44.594 1.326 RESID 68 (G): H 8.900 8.900 8.115 0.785 RESID 69 (P): CA 61.040 61.040 60.993 0.047 RESID 69 (P): CB 32.690 32.690 32.744 -0.054 RESID 70 (A): N 120.220 120.220 126.824 -6.604 RESID 70 (A): C 175.590 175.590 176.121 -0.531 RESID 70 (A): CA 49.490 49.490 51.206 -1.716 RESID 70 (A): CB 20.980 20.980 20.378 0.602 RESID 70 (A): H 7.870 7.870 8.386 -0.516 RESID 71 (Y): N 126.080 126.080 122.225 3.855 RESID 71 (Y): C 174.090 174.090 176.081 -1.991 RESID 71 (Y): CA 56.120 56.120 57.141 -1.021 RESID 71 (Y): CB 41.920 41.920 42.018 -0.098 RESID 71 (Y): H 9.780 9.780 8.962 0.818 RESID 72 (R): N 131.410 131.410 121.073 10.337 RESID 72 (R): C 174.160 174.160 176.053 -1.893 RESID 72 (R): CA 56.020 56.020 55.295 0.725 RESID 72 (R): CB 29.620 29.620 31.209 -1.589 RESID 72 (R): H 8.770 8.770 8.738 0.032 RESID 73 (I): N 129.550 129.550 123.430 6.120 RESID 73 (I): C 175.730 175.730 175.735 -0.005 RESID 73 (I): CA 62.950 62.950 61.734 1.216 RESID 73 (I): CB 38.510 38.510 39.067 -0.557 RESID 73 (I): H 8.400 8.400 8.490 -0.090 RESID 74 (N): N 114.870 114.870 125.695 -10.825 RESID 74 (N): C 174.860 174.860 174.058 0.802 RESID 74 (N): CA 51.830 51.830 53.984 -2.154 RESID 74 (N): CB 36.840 36.840 39.204 -2.364 RESID 74 (N): H 7.920 7.920 8.947 -1.027 RESID 75 (D): N 113.980 113.980 117.975 -3.995 RESID 75 (D): C 175.820 175.820 175.476 0.344 RESID 75 (D): CA 56.920 56.920 54.299 2.621 RESID 75 (D): CB 40.230 40.230 41.229 -0.999 RESID 75 (D): H 8.320 8.320 7.779 0.541 RESID 76 (W): N 113.600 113.600 123.496 -9.896 RESID 76 (W): C 176.310 176.310 174.501 1.809 RESID 76 (W): CA 55.410 55.410 58.822 -3.412 RESID 76 (W): CB 31.160 31.160 28.590 2.570 RESID 76 (W): H 7.970 7.970 8.478 -0.508 RESID 77 (A): N 125.520 125.520 120.001 5.519 RESID 77 (A): C 175.620 175.620 176.633 -1.013 RESID 77 (A): CA 52.070 52.070 51.701 0.369 RESID 77 (A): CB 21.140 21.140 19.434 1.706 RESID 77 (A): H 7.740 7.740 7.919 -0.179 RESID 78 (S): N 114.140 114.140 116.107 -1.967 RESID 78 (S): C 170.060 170.060 173.233 -3.173 RESID 78 (S): CA 57.250 57.250 59.648 -2.398 RESID 78 (S): CB 65.320 65.320 64.283 1.037 RESID 78 (S): H 8.100 8.100 7.681 0.419 RESID 79 (I): N 120.650 120.650 124.131 -3.481 RESID 79 (I): C 172.470 172.470 173.557 -1.087 RESID 79 (I): CA 58.450 58.450 60.562 -2.112 RESID 79 (I): CB 42.100 42.100 41.880 0.220 RESID 79 (I): H 8.960 8.960 7.860 1.100 RESID 80 (Y): N 120.580 120.580 125.513 -4.933 RESID 80 (Y): C 173.000 173.000 173.511 -0.511 RESID 80 (Y): CA 55.980 55.980 55.409 0.571 RESID 80 (Y): CB 41.030 41.030 41.540 -0.510 RESID 80 (Y): H 8.360 8.360 8.277 0.083 RESID 81 (G): N 106.140 106.140 108.067 -1.927 RESID 81 (G): C 170.920 170.920 172.534 -1.614 RESID 81 (G): CA 44.000 44.000 44.145 -0.145 RESID 81 (G): H 8.050 8.050 8.372 -0.322 RESID 82 (V): N 111.380 111.380 118.889 -7.509 RESID 82 (V): C 174.370 174.370 173.846 0.524 RESID 82 (V): CA 58.180 58.180 59.241 -1.061 RESID 82 (V): CB 35.440 35.440 35.747 -0.307 RESID 82 (V): H 8.490 8.490 8.640 -0.150 RESID 83 (V): N 113.660 113.660 116.430 -2.770 RESID 83 (V): C 174.680 174.680 174.728 -0.048 RESID 83 (V): CA 59.090 59.090 59.332 -0.242 RESID 83 (V): CB 36.020 36.020 34.817 1.203 RESID 83 (V): H 8.970 8.970 8.405 0.565 RESID 84 (G): N 108.310 108.310 111.410 -3.100 RESID 84 (G): C 171.440 171.440 171.556 -0.116 RESID 84 (G): CA 46.770 46.770 44.544 2.227 RESID 84 (G): H 8.480 8.480 8.977 -0.497 RESID 85 (V): N 122.520 122.520 120.662 1.858 RESID 85 (V): C 172.560 172.560 174.347 -1.787 RESID 85 (V): CA 59.170 59.170 58.832 0.338 RESID 85 (V): CB 35.810 35.810 34.980 0.830 RESID 85 (V): H 8.920 8.920 8.170 0.750 RESID 86 (G): N 113.360 113.360 116.653 -3.293 RESID 86 (G): C 172.210 172.210 172.003 0.207 RESID 86 (G): CA 43.280 43.280 43.894 -0.614 RESID 86 (G): H 8.880 8.880 8.681 0.199 RESID 87 (Y): N 123.830 123.830 119.999 3.831 RESID 87 (Y): C 174.030 174.030 174.067 -0.037 RESID 87 (Y): CA 55.930 55.930 54.879 1.052 RESID 87 (Y): CB 42.030 42.030 41.356 0.673 RESID 87 (Y): H 9.310 9.310 8.603 0.707 RESID 88 (G): N 112.300 112.300 107.793 4.507 RESID 88 (G): C 170.620 170.620 172.050 -1.430 RESID 88 (G): CA 44.400 44.400 43.038 1.363 RESID 88 (G): H 8.000 8.000 8.432 -0.432 RESID 89 (K): N 122.410 122.410 122.664 -0.254 RESID 89 (K): CA 54.480 54.480 54.570 -0.090 RESID 89 (K): H 8.230 8.230 8.009 0.221 RESID 90 (F): C 175.190 175.190 174.577 0.613 RESID 90 (F): CA 55.030 55.030 56.962 -1.932 RESID 90 (F): CB 40.510 40.510 42.164 -1.654 RESID 91 (Q): N 122.380 122.380 120.797 1.583 RESID 91 (Q): CA 55.330 55.330 54.638 0.692 RESID 91 (Q): CB 29.700 29.700 31.489 -1.789 RESID 91 (Q): H 8.370 8.370 8.431 -0.061 RESID 94 (E): N 175.780 175.780 122.701 53.079 RESID 94 (E): CA 57.030 57.030 57.929 -0.899 RESID 94 (E): CB 29.460 29.460 29.033 0.427 RESID 95 (Y): N 120.240 120.240 118.743 1.497 RESID 95 (Y): CA 55.290 55.290 54.824 0.466 RESID 95 (Y): CB 37.730 37.730 39.675 -1.945 RESID 95 (Y): H 7.830 7.830 7.755 0.075 RESID 97 (T): CA 62.210 62.210 60.456 1.754 RESID 97 (T): H 174.320 174.320 7.790 166.530 RESID 98 (Y): N 122.540 122.540 119.931 2.609 RESID 98 (Y): C 175.000 175.000 175.371 -0.371 RESID 98 (Y): CA 57.530 57.530 60.160 -2.630 RESID 98 (Y): CB 38.350 38.350 37.679 0.670 RESID 98 (Y): H 8.040 8.040 8.275 -0.235 RESID 101 (D): CA 54.020 54.020 53.034 0.986 RESID 101 (D): CB 39.700 39.700 42.801 -3.101 RESID 101 (D): H 176.040 176.040 7.867 168.173 RESID 102 (T): N 117.650 117.650 117.933 -0.283 RESID 102 (T): C 173.840 173.840 173.186 0.654 RESID 102 (T): CA 61.590 61.590 61.642 -0.051 RESID 102 (T): CB 69.970 69.970 70.579 -0.609 RESID 102 (T): H 8.520 8.520 8.598 -0.078 RESID 103 (S): N 119.470 119.470 118.909 0.561 RESID 103 (S): C 173.580 173.580 172.528 1.052 RESID 103 (S): CA 57.310 57.310 56.887 0.423 RESID 103 (S): H 8.240 8.240 8.447 -0.207 RESID 104 (D): N 122.250 122.250 120.772 1.478 RESID 104 (D): C 173.100 173.100 174.056 -0.956 RESID 104 (D): CA 53.600 53.600 54.141 -0.541 RESID 104 (D): CB 44.060 44.060 43.623 0.437 RESID 104 (D): H 8.270 8.270 8.270 -0.000 RESID 105 (Y): N 116.040 116.040 120.601 -4.561 RESID 105 (Y): C 175.860 175.860 176.128 -0.268 RESID 105 (Y): CA 55.550 55.550 56.627 -1.077 RESID 105 (Y): CB 41.630 41.630 41.452 0.178 RESID 105 (Y): H 8.560 8.560 8.532 0.028 RESID 106 (G): N 108.500 108.500 107.656 0.844 RESID 106 (G): C 172.030 172.030 171.769 0.261 RESID 106 (G): CA 44.490 44.490 43.994 0.496 RESID 106 (G): H 9.190 9.190 8.811 0.379 RESID 107 (F): N 121.420 121.420 118.169 3.251 RESID 107 (F): C 175.430 175.430 175.175 0.255 RESID 107 (F): CA 57.540 57.540 57.122 0.418 RESID 107 (F): CB 40.200 40.200 41.614 -1.414 RESID 107 (F): H 8.860 8.860 8.562 0.298 RESID 108 (S): N 123.250 123.250 118.232 5.018 RESID 108 (S): C 171.430 171.430 172.997 -1.567 RESID 108 (S): CA 56.100 56.100 56.070 0.030 RESID 108 (S): CB 65.720 65.720 65.688 0.032 RESID 108 (S): H 8.110 8.110 8.691 -0.581 RESID 109 (Y): N 117.840 117.840 122.744 -4.904 RESID 109 (Y): C 173.560 173.560 173.624 -0.064 RESID 109 (Y): CA 55.320 55.320 55.361 -0.041 RESID 109 (Y): CB 39.560 39.560 41.938 -2.378 RESID 109 (Y): H 8.480 8.480 8.068 0.412 RESID 110 (G): N 106.400 106.400 107.067 -0.667 RESID 110 (G): C 171.350 171.350 171.565 -0.215 RESID 110 (G): CA 46.160 46.160 44.641 1.519 RESID 110 (G): H 8.980 8.980 8.599 0.381 RESID 111 (A): N 119.140 119.140 120.439 -1.299 RESID 111 (A): C 174.640 174.640 174.964 -0.324 RESID 111 (A): CA 50.970 50.970 50.497 0.473 RESID 111 (A): CB 22.150 22.150 22.833 -0.683 RESID 111 (A): H 8.390 8.390 8.151 0.239 RESID 112 (G): N 106.070 106.070 107.017 -0.947 RESID 112 (G): C 169.770 169.770 171.296 -1.526 RESID 112 (G): CA 45.270 45.270 44.105 1.165 RESID 112 (G): H 7.820 7.820 7.671 0.149 RESID 113 (L): N 116.370 116.370 120.792 -4.422 RESID 113 (L): C 175.090 175.090 174.835 0.255 RESID 113 (L): CA 52.690 52.690 53.003 -0.313 RESID 113 (L): CB 46.560 46.560 46.328 0.232 RESID 113 (L): H 8.930 8.930 8.394 0.536 RESID 114 (Q): N 115.860 115.860 123.037 -7.177 RESID 114 (Q): C 176.910 176.910 173.915 2.995 RESID 114 (Q): CA 53.730 53.730 54.329 -0.599 RESID 114 (Q): CB 33.290 33.290 33.024 0.266 RESID 114 (Q): H 7.860 7.860 8.058 -0.198 RESID 115 (F): N 126.580 126.580 121.378 5.202 RESID 115 (F): C 175.740 175.740 172.543 3.197 RESID 115 (F): CA 55.200 55.200 55.244 -0.044 RESID 115 (F): CB 43.370 43.370 40.769 2.601 RESID 115 (F): H 9.750 9.750 7.916 1.834 RESID 116 (N): N 119.920 119.920 119.540 0.380 RESID 116 (N): CA 51.200 51.200 50.212 0.988 RESID 116 (N): CB 40.650 40.650 39.878 0.772 RESID 116 (N): H 9.450 9.450 8.288 1.162 RESID 117 (P): CA 63.700 63.700 61.645 2.055 RESID 118 (M): N 110.530 110.530 118.906 -8.376 RESID 118 (M): C 176.130 176.130 177.001 -0.871 RESID 118 (M): CA 53.980 53.980 57.009 -3.029 RESID 118 (M): CB 36.310 36.310 32.775 3.535 RESID 118 (M): H 7.310 7.310 8.242 -0.932 RESID 119 (E): N 120.320 120.320 116.335 3.985 RESID 119 (E): C 176.810 176.810 176.958 -0.148 RESID 119 (E): CA 59.600 59.600 57.312 2.288 RESID 119 (E): CB 29.150 29.150 29.030 0.120 RESID 119 (E): H 9.120 9.120 8.921 0.199 RESID 120 (N): N 112.490 112.490 117.621 -5.131 RESID 120 (N): C 174.080 174.080 176.243 -2.163 RESID 120 (N): CA 53.400 53.400 55.329 -1.929 RESID 120 (N): CB 38.830 38.830 38.115 0.715 RESID 120 (N): H 8.430 8.430 8.655 -0.225 RESID 121 (V): N 117.760 117.760 118.418 -0.658 RESID 121 (V): C 174.750 174.750 175.170 -0.420 RESID 121 (V): CA 60.690 60.690 62.604 -1.914 RESID 121 (V): CB 34.900 34.900 29.837 5.062 RESID 121 (V): H 7.500 7.500 7.337 0.163 RESID 122 (A): N 127.190 127.190 123.652 3.538 RESID 122 (A): C 175.140 175.140 175.024 0.116 RESID 122 (A): CA 49.390 49.390 50.730 -1.341 RESID 122 (A): CB 22.820 22.820 21.706 1.113 RESID 122 (A): H 8.230 8.230 7.257 0.973 RESID 123 (L): N 120.270 120.270 123.355 -3.085 RESID 123 (L): C 174.310 174.310 174.922 -0.612 RESID 123 (L): CA 53.660 53.660 53.639 0.021 RESID 123 (L): CB 44.510 44.510 45.822 -1.312 RESID 123 (L): H 8.910 8.910 7.586 1.324 RESID 124 (D): N 127.350 127.350 118.457 8.893 RESID 124 (D): C 171.830 171.830 174.257 -2.427 RESID 124 (D): CA 53.820 53.820 51.797 2.023 RESID 124 (D): CB 47.490 47.490 44.209 3.281 RESID 124 (D): H 8.580 8.580 8.063 0.517 RESID 125 (F): N 123.390 123.390 118.273 5.117 RESID 125 (F): C 174.130 174.130 174.895 -0.765 RESID 125 (F): CA 55.660 55.660 56.589 -0.929 RESID 125 (F): CB 42.700 42.700 43.140 -0.440 RESID 125 (F): H 8.670 8.670 8.479 0.191 RESID 126 (S): N 118.680 118.680 115.852 2.828 RESID 126 (S): C 169.980 169.980 172.597 -2.617 RESID 126 (S): CA 58.120 58.120 57.465 0.655 RESID 126 (S): CB 66.950 66.950 66.719 0.230 RESID 126 (S): H 9.390 9.390 8.565 0.825 RESID 127 (Y): N 119.080 119.080 120.561 -1.481 RESID 127 (Y): C 174.390 174.390 175.440 -1.050 RESID 127 (Y): CA 55.440 55.440 56.595 -1.155 RESID 127 (Y): CB 43.100 43.100 41.449 1.651 RESID 127 (Y): H 8.610 8.610 8.662 -0.052 RESID 128 (E): N 130.070 130.070 120.272 9.798 RESID 128 (E): C 172.590 172.590 174.898 -2.308 RESID 128 (E): CA 54.130 54.130 54.406 -0.275 RESID 128 (E): CB 33.500 33.500 34.044 -0.544 RESID 128 (E): H 8.510 8.510 8.912 -0.402 RESID 129 (Q): N 128.670 128.670 121.916 6.754 RESID 129 (Q): C 173.690 173.690 174.080 -0.390 RESID 129 (Q): CA 53.210 53.210 54.002 -0.791 RESID 129 (Q): CB 31.050 31.050 32.235 -1.185 RESID 129 (Q): H 9.330 9.330 8.486 0.844 RESID 130 (S): N 118.630 118.630 119.937 -1.307 RESID 130 (S): C 174.210 174.210 173.977 0.233 RESID 130 (S): CA 56.450 56.450 56.266 0.184 RESID 130 (S): CB 66.260 66.260 65.657 0.603 RESID 130 (S): H 8.580 8.580 8.059 0.521 RESID 131 (R): N 126.850 126.850 126.374 0.476 RESID 131 (R): C 174.740 174.740 175.695 -0.955 RESID 131 (R): CA 55.340 55.340 55.206 0.134 RESID 131 (R): CB 30.910 30.910 30.729 0.181 RESID 131 (R): H 7.690 7.690 8.671 -0.981 RESID 132 (I): N 129.470 129.470 124.780 4.690 RESID 132 (I): C 175.500 175.500 176.011 -0.511 RESID 132 (I): CA 58.890 58.890 61.407 -2.517 RESID 132 (I): CB 38.320 38.320 37.733 0.588 RESID 132 (I): H 8.730 8.730 8.736 -0.006 RESID 133 (R): N 127.220 127.220 128.654 -1.434 RESID 133 (R): CA 58.110 58.110 54.725 3.385 RESID 133 (R): CB 27.320 27.320 30.700 -3.380 RESID 133 (R): H 9.400 9.400 8.331 1.069 RESID 134 (S): C 173.290 173.290 173.720 -0.430 RESID 134 (S): CA 58.490 58.490 60.138 -1.648 RESID 134 (S): CB 62.860 62.860 63.075 -0.215 RESID 135 (V): N 124.810 124.810 115.892 8.918 RESID 135 (V): C 174.650 174.650 174.215 0.435 RESID 135 (V): CA 61.870 61.870 60.540 1.330 RESID 135 (V): CB 32.060 32.060 34.701 -2.641 RESID 135 (V): H 8.270 8.270 7.238 1.032 RESID 136 (D): N 127.750 127.750 124.962 2.788 RESID 136 (D): C 175.130 175.130 175.772 -0.642 RESID 136 (D): CA 54.220 54.220 53.059 1.161 RESID 136 (D): CB 41.750 41.750 42.510 -0.760 RESID 136 (D): H 8.010 8.010 8.345 -0.335 RESID 137 (V): N 124.520 124.520 123.326 1.194 RESID 137 (V): C 174.690 174.690 174.898 -0.208 RESID 137 (V): CA 60.450 60.450 61.238 -0.788 RESID 137 (V): CB 32.800 32.800 34.080 -1.280 RESID 137 (V): H 8.720 8.720 7.834 0.886 RESID 138 (G): N 116.920 116.920 114.419 2.501 RESID 138 (G): C 172.930 172.930 172.834 0.096 RESID 138 (G): CA 44.480 44.480 44.374 0.106 RESID 138 (G): H 8.240 8.240 8.765 -0.525 RESID 139 (T): N 125.070 125.070 121.977 3.093 RESID 139 (T): C 171.920 171.920 172.892 -0.972 RESID 139 (T): CA 60.890 60.890 61.479 -0.589 RESID 139 (T): CB 70.290 70.290 71.926 -1.636 RESID 139 (T): H 8.710 8.710 8.234 0.476 RESID 140 (W): N 125.840 125.840 129.950 -4.110 RESID 140 (W): C 175.070 175.070 174.103 0.967 RESID 140 (W): CA 55.130 55.130 55.568 -0.438 RESID 140 (W): CB 32.100 32.100 32.260 -0.160 RESID 140 (W): H 8.330 8.330 8.747 -0.417 RESID 141 (I): N 123.240 123.240 120.270 2.970 RESID 141 (I): C 174.870 174.870 173.045 1.825 RESID 141 (I): CA 60.390 60.390 58.358 2.032 RESID 141 (I): CB 40.630 40.630 42.136 -1.506 RESID 141 (I): H 8.980 8.980 8.280 0.700 RESID 142 (A): N 127.680 127.680 124.607 3.073 RESID 142 (A): C 175.700 175.700 175.525 0.175 RESID 142 (A): CA 50.530 50.530 49.948 0.582 RESID 142 (A): CB 22.210 22.210 22.279 -0.069 RESID 142 (A): H 8.350 8.350 7.995 0.355 RESID 143 (G): N 109.030 109.030 108.783 0.247 RESID 143 (G): C 172.090 172.090 171.514 0.576 RESID 143 (G): CA 45.430 45.430 44.129 1.302 RESID 143 (G): H 9.520 9.520 7.934 1.586 RESID 144 (V): N 114.110 114.110 116.283 -2.173 RESID 144 (V): C 174.010 174.010 174.529 -0.519 RESID 144 (V): CA 58.270 58.270 58.323 -0.053 RESID 144 (V): CB 35.490 35.490 34.444 1.046 RESID 144 (V): H 8.750 8.750 8.189 0.561 RESID 145 (G): N 107.360 107.360 110.565 -3.205 RESID 145 (G): C 171.210 171.210 171.759 -0.549 RESID 145 (G): CA 46.770 46.770 44.908 1.862 RESID 145 (G): H 8.590 8.590 8.312 0.278 RESID 146 (Y): N 121.960 121.960 115.188 6.772 RESID 146 (Y): C 172.440 172.440 173.583 -1.143 RESID 146 (Y): CA 55.250 55.250 55.255 -0.005 RESID 146 (Y): CB 44.270 44.270 41.677 2.593 RESID 146 (Y): H 8.370 8.370 7.687 0.683 RESID 147 (R): N 129.590 129.590 121.503 8.087 RESID 147 (R): C 173.850 173.850 176.233 -2.383 RESID 147 (R): CA 53.360 53.360 54.781 -1.421 RESID 147 (R): CB 32.420 32.420 33.339 -0.919 RESID 147 (R): H 7.690 7.690 8.401 -0.711 N HA C CA CB H RESID 3 (S): 6.659 ----- -0.548 -0.360 -0.690 0.795 RESID 4 (T): 5.061 ----- 1.192 1.241 -1.158 0.597 RESID 5 (V): 7.171 ----- -0.190 -0.559 -0.528 0.953 RESID 6 (T): -5.937 ----- -0.278 -2.095 -0.892 0.872 RESID 7 (G): -4.340 ----- 0.718 0.709 ----- 0.499 RESID 8 (G): -2.388 ----- 1.524 1.590 ----- 1.667 RESID 9 (Y): 3.354 ----- -1.860 0.637 -0.910 0.450 RESID 10 (A): 4.608 ----- -2.061 -1.208 0.055 -2.184 RESID 11 (Q): -2.611 ----- 0.179 0.296 -0.760 -0.332 RESID 12 (S): 4.921 ----- -1.392 0.155 -1.280 0.564 RESID 13 (D): 2.695 ----- -0.552 -1.013 1.151 0.870 RESID 14 (A): 2.820 ----- -0.958 -1.640 -1.001 0.417 RESID 15 (Q): 0.635 ----- 0.464 2.160 -1.853 -0.396 RESID 16 (G): 4.362 ----- 0.473 -0.260 ----- 0.356 RESID 17 (Q): 0.460 ----- 0.720 -2.129 5.287 -0.714 RESID 18 (M): 3.634 ----- 0.579 2.023 -0.341 0.668 RESID 19 (N): -1.454 ----- -0.338 -0.281 -0.372 -0.478 RESID 20 (K): -1.992 ----- 0.291 -1.171 -1.529 -0.223 RESID 21 (M): 2.141 ----- -0.536 0.111 -1.369 0.744 RESID 22 (G): 2.478 ----- 1.601 -0.239 ----- 0.034 RESID 23 (G): 9.787 ----- 0.008 2.229 ----- -0.236 RESID 24 (F): -2.119 ----- -2.134 -1.077 0.720 0.583 RESID 25 (N): -5.697 ----- -0.841 -0.669 4.737 0.712 RESID 26 (L): 2.069 ----- 0.743 -0.229 0.452 1.070 RESID 27 (K): -6.148 ----- -0.384 1.122 0.052 0.452 RESID 28 (Y): 1.123 ----- -1.290 1.077 0.118 0.066 RESID 29 (R): 9.413 ----- -2.133 -1.334 -0.960 0.727 RESID 30 (Y): 6.106 ----- -0.769 0.083 0.787 0.594 RESID 31 (E): 4.537 ----- -1.735 -1.476 1.509 -0.139 RESID 32 (E): -2.504 ----- 1.117 -0.349 -1.772 0.566 RESID 33 (D): 0.962 ----- 0.410 2.183 -1.623 0.243 RESID 34 (N): -1.812 ----- -2.455 -2.429 -0.876 -0.189 RESID 35 (S): -0.419 ----- ----- -4.825 2.013 -0.766 RESID 36 (P): ----- ----- ----- 1.278 -1.223 ----- RESID 37 (L): 0.828 ----- -1.084 -0.473 1.054 -0.405 RESID 38 (G): 9.175 ----- -0.938 0.014 ----- 1.120 RESID 39 (V): -9.068 ----- -3.810 -3.334 2.629 -0.092 RESID 40 (I): 3.910 ----- -2.634 0.513 2.336 0.936 RESID 41 (G): 2.116 ----- 0.537 -0.508 ----- 1.507 RESID 42 (S): -0.151 ----- -0.446 0.293 -2.575 0.942 RESID 43 (F): 4.945 ----- -2.536 -0.281 0.333 0.561 RESID 44 (T): 6.960 ----- -1.639 -0.718 -1.171 0.346 RESID 45 (Y): -2.413 ----- 0.040 -0.436 -1.461 -0.486 RESID 46 (T): -6.286 ----- -1.060 -2.173 0.729 0.655 RESID 47 (E): -12.092 ----- ----- -0.585 -0.800 -0.802 RESID 49 (S): ----- ----- ----- 1.495 -0.766 165.492 RESID 50 (R): -1.455 ----- -0.530 -2.185 0.011 -0.032 RESID 51 (T): 8.001 ----- 1.857 1.990 ----- 0.425 RESID 52 (A): ----- ----- ----- -0.396 1.711 166.712 RESID 53 (S): -4.166 ----- 0.519 0.447 -1.130 0.136 RESID 54 (S): -7.836 ----- -1.364 -1.809 -0.310 -0.700 RESID 55 (G): 4.407 ----- ----- -0.622 ----- 0.358 RESID 56 (D): ----- ----- ----- -0.107 -0.041 168.388 RESID 57 (Y): -2.712 ----- ----- -0.005 -2.716 0.052 RESID 59 (K): ----- ----- ----- -2.567 1.553 ----- RESID 60 (N): 4.587 ----- 1.323 -1.684 2.040 0.442 RESID 61 (Q): -4.664 ----- -0.946 0.621 2.487 1.221 RESID 62 (Y): -0.308 ----- -3.225 1.255 -1.679 0.701 RESID 63 (Y): 0.753 ----- 0.581 -1.446 -1.465 0.161 RESID 64 (G): -5.594 ----- 2.442 0.615 ----- 0.593 RESID 65 (I): 6.174 ----- -0.313 -0.087 -1.410 0.594 RESID 66 (T): -5.815 ----- 0.073 -0.553 2.365 0.629 RESID 67 (A): -6.156 ----- 1.439 1.149 -0.673 0.927 RESID 68 (G): -1.723 ----- ----- 1.326 ----- 0.785 RESID 69 (P): ----- ----- ----- 0.047 -0.054 ----- RESID 70 (A): -6.604 ----- -0.531 -1.716 0.602 -0.516 RESID 71 (Y): 3.855 ----- -1.991 -1.021 -0.098 0.818 RESID 72 (R): 10.337 ----- -1.893 0.725 -1.589 0.032 RESID 73 (I): 6.120 ----- -0.005 1.216 -0.557 -0.090 RESID 74 (N): -10.825 ----- 0.802 -2.154 -2.364 -1.027 RESID 75 (D): -3.995 ----- 0.344 2.621 -0.999 0.541 RESID 76 (W): -9.896 ----- 1.809 -3.412 2.570 -0.508 RESID 77 (A): 5.519 ----- -1.013 0.369 1.706 -0.179 RESID 78 (S): -1.967 ----- -3.173 -2.398 1.037 0.419 RESID 79 (I): -3.481 ----- -1.087 -2.112 0.220 1.100 RESID 80 (Y): -4.933 ----- -0.511 0.571 -0.510 0.083 RESID 81 (G): -1.927 ----- -1.614 -0.145 ----- -0.322 RESID 82 (V): -7.509 ----- 0.524 -1.061 -0.307 -0.150 RESID 83 (V): -2.770 ----- -0.048 -0.242 1.203 0.565 RESID 84 (G): -3.100 ----- -0.116 2.227 ----- -0.497 RESID 85 (V): 1.858 ----- -1.787 0.338 0.830 0.750 RESID 86 (G): -3.293 ----- 0.207 -0.614 ----- 0.199 RESID 87 (Y): 3.831 ----- -0.037 1.052 0.673 0.707 RESID 88 (G): 4.507 ----- -1.430 1.363 ----- -0.432 RESID 89 (K): -0.254 ----- ----- -0.090 ----- 0.221 RESID 90 (F): ----- ----- 0.613 -1.932 -1.654 ----- RESID 91 (Q): 1.583 ----- ----- 0.692 -1.789 -0.061 RESID 94 (E): 53.079 ----- ----- -0.899 0.427 ----- RESID 95 (Y): 1.497 ----- ----- 0.466 -1.945 0.075 RESID 97 (T): ----- ----- ----- 1.754 ----- 166.530 RESID 98 (Y): 2.609 ----- -0.371 -2.630 0.670 -0.235 RESID 101 (D): ----- ----- ----- 0.986 -3.101 168.173 RESID 102 (T): -0.283 ----- 0.654 -0.051 -0.609 -0.078 RESID 103 (S): 0.561 ----- 1.052 0.423 ----- -0.207 RESID 104 (D): 1.478 ----- -0.956 -0.541 0.437 -0.000 RESID 105 (Y): -4.561 ----- -0.268 -1.077 0.178 0.028 RESID 106 (G): 0.844 ----- 0.261 0.496 ----- 0.379 RESID 107 (F): 3.251 ----- 0.255 0.418 -1.414 0.298 RESID 108 (S): 5.018 ----- -1.567 0.030 0.032 -0.581 RESID 109 (Y): -4.904 ----- -0.064 -0.041 -2.378 0.412 RESID 110 (G): -0.667 ----- -0.215 1.519 ----- 0.381 RESID 111 (A): -1.299 ----- -0.324 0.473 -0.683 0.239 RESID 112 (G): -0.947 ----- -1.526 1.165 ----- 0.149 RESID 113 (L): -4.422 ----- 0.255 -0.313 0.232 0.536 RESID 114 (Q): -7.177 ----- 2.995 -0.599 0.266 -0.198 RESID 115 (F): 5.202 ----- 3.197 -0.044 2.601 1.834 RESID 116 (N): 0.380 ----- ----- 0.988 0.772 1.162 RESID 117 (P): ----- ----- ----- 2.055 ----- ----- RESID 118 (M): -8.376 ----- -0.871 -3.029 3.535 -0.932 RESID 119 (E): 3.985 ----- -0.148 2.288 0.120 0.199 RESID 120 (N): -5.131 ----- -2.163 -1.929 0.715 -0.225 RESID 121 (V): -0.658 ----- -0.420 -1.914 5.062 0.163 RESID 122 (A): 3.538 ----- 0.116 -1.341 1.113 0.973 RESID 123 (L): -3.085 ----- -0.612 0.021 -1.312 1.324 RESID 124 (D): 8.893 ----- -2.427 2.023 3.281 0.517 RESID 125 (F): 5.117 ----- -0.765 -0.929 -0.440 0.191 RESID 126 (S): 2.828 ----- -2.617 0.655 0.230 0.825 RESID 127 (Y): -1.481 ----- -1.050 -1.155 1.651 -0.052 RESID 128 (E): 9.798 ----- -2.308 -0.275 -0.544 -0.402 RESID 129 (Q): 6.754 ----- -0.390 -0.791 -1.185 0.844 RESID 130 (S): -1.307 ----- 0.233 0.184 0.603 0.521 RESID 131 (R): 0.476 ----- -0.955 0.134 0.181 -0.981 RESID 132 (I): 4.690 ----- -0.511 -2.517 0.588 -0.006 RESID 133 (R): -1.434 ----- ----- 3.385 -3.380 1.069 RESID 134 (S): ----- ----- -0.430 -1.648 -0.215 ----- RESID 135 (V): 8.918 ----- 0.435 1.330 -2.641 1.032 RESID 136 (D): 2.788 ----- -0.642 1.161 -0.760 -0.335 RESID 137 (V): 1.194 ----- -0.208 -0.788 -1.280 0.886 RESID 138 (G): 2.501 ----- 0.096 0.106 ----- -0.525 RESID 139 (T): 3.093 ----- -0.972 -0.589 -1.636 0.476 RESID 140 (W): -4.110 ----- 0.967 -0.438 -0.160 -0.417 RESID 141 (I): 2.970 ----- 1.825 2.032 -1.506 0.700 RESID 142 (A): 3.073 ----- 0.175 0.582 -0.069 0.355 RESID 143 (G): 0.247 ----- 0.576 1.302 ----- 1.586 RESID 144 (V): -2.173 ----- -0.519 -0.053 1.046 0.561 RESID 145 (G): -3.205 ----- -0.549 1.862 ----- 0.278 RESID 146 (Y): 6.772 ----- -1.143 -0.005 2.593 0.683 RESID 147 (R): 8.087 ----- -2.383 -1.421 -0.919 -0.711 DATA CS_STAT_INFO N RMS: 6.723 ppm Count: 128 Average Difference: -0.878 +/- 6.692 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 119 Average Difference: 0.394 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 139 Average Difference: 0.139 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 114 Average Difference: 0.012 +/- 1.625 ppm DATA CS_STAT_INFO HN RMS: 32.521 ppm Count: 132 Average Difference: -6.585 +/- 31.969 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 108.995 5.285 RESID 2 (T): C 173.570 173.570 174.171 -0.601 RESID 2 (T): CA 61.040 61.040 62.876 -1.836 RESID 2 (T): CB 71.930 71.930 70.782 1.148 RESID 2 (T): H 8.490 8.490 8.049 0.441 RESID 3 (S): N 122.430 122.430 115.972 6.458 RESID 3 (S): C 172.590 172.590 172.544 0.046 RESID 3 (S): CA 56.760 56.760 57.474 -0.714 RESID 3 (S): CB 65.480 65.480 64.239 1.241 RESID 3 (S): H 9.000 9.000 7.632 1.368 RESID 4 (T): N 117.240 117.240 122.369 -5.129 RESID 4 (T): C 174.640 174.640 172.565 2.075 RESID 4 (T): CA 61.390 61.390 61.373 0.017 RESID 4 (T): CB 70.680 70.680 71.976 -1.296 RESID 4 (T): H 8.610 8.610 8.330 0.280 RESID 5 (V): N 129.440 129.440 126.158 3.282 RESID 5 (V): C 174.770 174.770 173.718 1.052 RESID 5 (V): CA 59.760 59.760 59.307 0.453 RESID 5 (V): CB 33.490 33.490 34.767 -1.278 RESID 5 (V): H 8.750 8.750 8.282 0.468 RESID 6 (T): N 116.430 116.430 119.339 -2.909 RESID 6 (T): C 172.930 172.930 173.408 -0.478 RESID 6 (T): CA 58.590 58.590 59.592 -1.002 RESID 6 (T): CB 70.930 70.930 71.593 -0.663 RESID 6 (T): H 8.890 8.890 7.944 0.946 RESID 7 (G): N 105.590 105.590 109.400 -3.810 RESID 7 (G): C 172.430 172.430 172.091 0.339 RESID 7 (G): CA 44.320 44.320 43.330 0.990 RESID 7 (G): H 8.760 8.760 8.373 0.387 RESID 8 (G): N 106.530 106.530 109.148 -2.618 RESID 8 (G): C 173.030 173.030 171.738 1.292 RESID 8 (G): CA 45.930 45.930 44.377 1.553 RESID 8 (G): H 9.100 9.100 7.535 1.565 RESID 9 (Y): N 121.730 121.730 118.651 3.079 RESID 9 (Y): C 172.390 172.390 174.421 -2.031 RESID 9 (Y): CA 56.840 56.840 56.482 0.358 RESID 9 (Y): CB 41.080 41.080 41.956 -0.876 RESID 9 (Y): H 8.410 8.410 8.171 0.239 RESID 10 (A): N 128.460 128.460 124.073 4.387 RESID 10 (A): C 174.020 174.020 176.260 -2.240 RESID 10 (A): CA 48.210 48.210 49.434 -1.224 RESID 10 (A): CB 22.220 22.220 22.331 -0.111 RESID 10 (A): H 6.910 6.910 9.144 -2.234 RESID 11 (Q): N 118.830 118.830 121.728 -2.898 RESID 11 (Q): C 175.650 175.650 175.173 0.477 RESID 11 (Q): CA 53.830 53.830 53.832 -0.002 RESID 11 (Q): CB 32.060 32.060 32.552 -0.492 RESID 11 (Q): H 8.100 8.100 8.362 -0.262 RESID 12 (S): N 124.200 124.200 118.444 5.756 RESID 12 (S): C 172.710 172.710 173.498 -0.788 RESID 12 (S): CA 57.190 57.190 56.446 0.744 RESID 12 (S): CB 64.180 64.180 65.419 -1.239 RESID 12 (S): H 9.160 9.160 8.611 0.549 RESID 13 (D): N 124.950 124.950 127.872 -2.922 RESID 13 (D): C 174.860 174.860 174.764 0.096 RESID 13 (D): CA 52.960 52.960 53.035 -0.075 RESID 13 (D): CB 42.920 42.920 42.897 0.023 RESID 13 (D): H 9.070 9.070 8.262 0.808 RESID 14 (A): N 128.730 128.730 128.175 0.555 RESID 14 (A): C 176.230 176.230 177.101 -0.871 RESID 14 (A): CA 49.810 49.810 51.322 -1.512 RESID 14 (A): CB 19.500 19.500 20.765 -1.265 RESID 14 (A): H 8.560 8.560 8.305 0.255 RESID 15 (Q): N 122.750 122.750 121.647 1.103 RESID 15 (Q): C 176.660 176.660 176.525 0.135 RESID 15 (Q): CA 57.120 57.120 54.665 2.455 RESID 15 (Q): CB 28.160 28.160 30.174 -2.014 RESID 15 (Q): H 8.340 8.340 8.606 -0.266 RESID 16 (G): N 112.800 112.800 109.223 3.577 RESID 16 (G): C 174.400 174.400 173.789 0.611 RESID 16 (G): CA 45.180 45.180 45.944 -0.763 RESID 16 (G): H 8.650 8.650 8.655 -0.005 RESID 17 (Q): N 119.300 119.300 123.638 -4.338 RESID 17 (Q): C 175.720 175.720 175.023 0.697 RESID 17 (Q): CA 54.600 54.600 56.101 -1.501 RESID 17 (Q): CB 32.800 32.800 29.354 3.446 RESID 17 (Q): H 8.080 8.080 8.401 -0.321 RESID 18 (M): N 120.170 120.170 118.474 1.696 RESID 18 (M): C 175.400 175.400 174.635 0.765 RESID 18 (M): CA 55.980 55.980 54.761 1.219 RESID 18 (M): CB 35.590 35.590 35.522 0.068 RESID 18 (M): H 8.370 8.370 7.595 0.775 RESID 19 (N): N 117.900 117.900 119.511 -1.611 RESID 19 (N): C 174.400 174.400 174.833 -0.433 RESID 19 (N): CA 52.300 52.300 52.444 -0.144 RESID 19 (N): CB 39.400 39.400 39.665 -0.265 RESID 19 (N): H 7.990 7.990 8.642 -0.652 RESID 20 (K): N 120.800 120.800 119.508 1.292 RESID 20 (K): C 176.410 176.410 176.505 -0.095 RESID 20 (K): CA 55.700 55.700 57.582 -1.882 RESID 20 (K): CB 31.900 31.900 33.288 -1.388 RESID 20 (K): H 8.340 8.340 8.295 0.045 RESID 21 (M): N 120.500 120.500 117.285 3.215 RESID 21 (M): C 175.270 175.270 175.252 0.018 RESID 21 (M): CA 54.800 54.800 54.611 0.189 RESID 21 (M): CB 34.730 34.730 37.642 -2.912 RESID 21 (M): H 8.580 8.580 7.864 0.716 RESID 22 (G): N 111.280 111.280 107.562 3.718 RESID 22 (G): C 174.030 174.030 172.418 1.612 RESID 22 (G): CA 43.810 43.810 43.914 -0.104 RESID 22 (G): H 8.430 8.430 8.361 0.069 RESID 23 (G): N 120.170 120.170 108.941 11.229 RESID 23 (G): C 171.850 171.850 171.819 0.031 RESID 23 (G): CA 46.150 46.150 44.161 1.989 RESID 23 (G): H 8.180 8.180 8.355 -0.175 RESID 24 (F): N 121.370 121.370 123.827 -2.457 RESID 24 (F): C 171.570 171.570 173.613 -2.043 RESID 24 (F): CA 54.730 54.730 56.296 -1.566 RESID 24 (F): CB 43.510 43.510 42.854 0.656 RESID 24 (F): H 9.230 9.230 8.685 0.545 RESID 25 (N): N 118.950 118.950 125.918 -6.968 RESID 25 (N): C 172.080 172.080 172.974 -0.894 RESID 25 (N): CA 50.870 50.870 51.647 -0.777 RESID 25 (N): CB 46.450 46.450 42.197 4.253 RESID 25 (N): H 8.520 8.520 7.691 0.829 RESID 26 (L): N 126.150 126.150 126.169 -0.019 RESID 26 (L): C 175.620 175.620 174.351 1.269 RESID 26 (L): CA 53.490 53.490 53.580 -0.090 RESID 26 (L): CB 46.630 46.630 46.003 0.627 RESID 26 (L): H 9.340 9.340 8.371 0.969 RESID 27 (K): N 117.980 117.980 123.455 -5.475 RESID 27 (K): C 175.120 175.120 175.354 -0.234 RESID 27 (K): CA 55.190 55.190 53.972 1.218 RESID 27 (K): CB 36.570 36.570 36.508 0.062 RESID 27 (K): H 8.850 8.850 8.215 0.635 RESID 28 (Y): N 120.820 120.820 120.698 0.122 RESID 28 (Y): C 172.480 172.480 175.065 -2.585 RESID 28 (Y): CA 56.280 56.280 56.550 -0.270 RESID 28 (Y): CB 41.900 41.900 41.466 0.434 RESID 28 (Y): H 8.430 8.430 8.524 -0.094 RESID 29 (R): N 129.660 129.660 120.131 9.529 RESID 29 (R): C 172.780 172.780 174.629 -1.849 RESID 29 (R): CA 53.000 53.000 54.146 -1.146 RESID 29 (R): CB 34.010 34.010 34.932 -0.922 RESID 29 (R): H 8.670 8.670 8.476 0.194 RESID 30 (Y): N 127.210 127.210 121.152 6.058 RESID 30 (Y): C 175.000 175.000 175.156 -0.156 RESID 30 (Y): CA 56.830 56.830 56.643 0.187 RESID 30 (Y): CB 42.140 42.140 41.060 1.080 RESID 30 (Y): H 8.930 8.930 8.218 0.712 RESID 31 (E): N 128.090 128.090 123.653 4.437 RESID 31 (E): C 174.250 174.250 175.870 -1.620 RESID 31 (E): CA 54.630 54.630 55.898 -1.268 RESID 31 (E): CB 32.490 32.490 30.681 1.809 RESID 31 (E): H 8.170 8.170 8.653 -0.483 RESID 32 (E): N 122.610 122.610 123.334 -0.724 RESID 32 (E): C 176.920 176.920 175.251 1.669 RESID 32 (E): CA 54.570 54.570 55.002 -0.432 RESID 32 (E): CB 30.770 30.770 32.921 -2.151 RESID 32 (E): H 9.120 9.120 8.493 0.627 RESID 33 (D): N 121.920 121.920 120.866 1.054 RESID 33 (D): C 176.990 176.990 176.277 0.713 RESID 33 (D): CA 55.870 55.870 53.897 1.973 RESID 33 (D): CB 40.270 40.270 41.761 -1.491 RESID 33 (D): H 8.600 8.600 8.364 0.236 RESID 34 (N): N 115.300 115.300 117.184 -1.884 RESID 34 (N): C 174.280 174.280 176.188 -1.908 RESID 34 (N): CA 53.360 53.360 55.339 -1.979 RESID 34 (N): CB 37.950 37.950 38.663 -0.713 RESID 34 (N): H 8.420 8.420 8.515 -0.095 RESID 35 (S): N 112.970 112.970 113.055 -0.085 RESID 35 (S): CA 54.260 54.260 58.407 -4.147 RESID 35 (S): CB 64.920 64.920 63.041 1.879 RESID 35 (S): H 7.270 7.270 8.004 -0.734 RESID 36 (P): CA 63.360 63.360 62.166 1.194 RESID 36 (P): CB 31.470 31.470 32.553 -1.083 RESID 37 (L): N 123.000 123.000 122.652 0.348 RESID 37 (L): C 176.300 176.300 177.502 -1.202 RESID 37 (L): CA 53.840 53.840 54.547 -0.707 RESID 37 (L): CB 43.690 43.690 42.945 0.745 RESID 37 (L): H 7.910 7.910 8.381 -0.471 RESID 38 (G): N 117.320 117.320 108.909 8.411 RESID 38 (G): C 172.340 172.340 173.118 -0.778 RESID 38 (G): CA 44.430 44.430 44.044 0.386 RESID 38 (G): H 9.110 9.110 8.178 0.932 RESID 39 (V): N 116.550 116.550 125.536 -8.986 RESID 39 (V): C 171.720 171.720 174.845 -3.125 RESID 39 (V): CA 59.000 59.000 61.708 -2.708 RESID 39 (V): CB 35.610 35.610 33.234 2.376 RESID 39 (V): H 7.980 7.980 8.333 -0.353 RESID 40 (I): N 125.640 125.640 128.066 -2.426 RESID 40 (I): C 171.600 171.600 173.914 -2.314 RESID 40 (I): CA 58.540 58.540 58.296 0.244 RESID 40 (I): CB 44.130 44.130 41.988 2.142 RESID 40 (I): H 9.160 9.160 8.308 0.852 RESID 41 (G): N 111.830 111.830 114.592 -2.762 RESID 41 (G): C 172.000 172.000 171.760 0.240 RESID 41 (G): CA 43.150 43.150 44.133 -0.983 RESID 41 (G): H 8.930 8.930 8.379 0.551 RESID 42 (S): N 116.940 116.940 118.661 -1.721 RESID 42 (S): C 172.100 172.100 172.475 -0.375 RESID 42 (S): CA 56.220 56.220 55.967 0.253 RESID 42 (S): CB 62.920 62.920 65.436 -2.516 RESID 42 (S): H 9.190 9.190 8.203 0.987 RESID 43 (F): N 129.230 129.230 124.805 4.425 RESID 43 (F): C 172.920 172.920 175.227 -2.307 RESID 43 (F): CA 55.960 55.960 56.108 -0.149 RESID 43 (F): CB 42.430 42.430 42.331 0.099 RESID 43 (F): H 9.300 9.300 8.700 0.600 RESID 44 (T): N 126.530 126.530 118.753 7.777 RESID 44 (T): C 171.340 171.340 173.297 -1.957 RESID 44 (T): CA 60.410 60.410 60.913 -0.503 RESID 44 (T): CB 70.220 70.220 71.455 -1.235 RESID 44 (T): H 8.820 8.820 8.317 0.503 RESID 45 (Y): N 125.840 125.840 124.950 0.890 RESID 45 (Y): C 174.000 174.000 175.573 -1.573 RESID 45 (Y): CA 55.670 55.670 56.266 -0.596 RESID 45 (Y): CB 41.000 41.000 42.066 -1.065 RESID 45 (Y): H 8.210 8.210 8.661 -0.451 RESID 46 (T): N 117.670 117.670 119.301 -1.631 RESID 46 (T): C 171.910 171.910 173.543 -1.633 RESID 46 (T): CA 58.720 58.720 61.213 -2.493 RESID 46 (T): CB 71.710 71.710 71.013 0.697 RESID 46 (T): H 8.550 8.550 8.678 -0.128 RESID 47 (E): N 112.160 112.160 123.558 -11.398 RESID 47 (E): CA 54.580 54.580 55.005 -0.425 RESID 47 (E): CB 32.670 32.670 33.786 -1.116 RESID 47 (E): H 8.170 8.170 8.897 -0.727 RESID 49 (S): CA 58.210 58.210 58.261 -0.051 RESID 49 (S): CB 64.070 64.070 65.320 -1.250 RESID 49 (S): H 174.130 174.130 8.784 165.346 RESID 50 (R): N 124.000 124.000 123.002 0.998 RESID 50 (R): C 176.270 176.270 173.976 2.294 RESID 50 (R): CA 55.960 55.960 55.402 0.558 RESID 50 (R): CB 30.980 30.980 32.108 -1.128 RESID 50 (R): H 8.600 8.600 7.854 0.746 RESID 51 (T): N 115.720 115.720 121.429 -5.709 RESID 51 (T): C 174.400 174.400 173.258 1.142 RESID 51 (T): CA 61.820 61.820 61.352 0.468 RESID 51 (T): H 8.240 8.240 8.198 0.042 RESID 52 (A): CA 52.000 52.000 51.933 0.067 RESID 52 (A): CB 18.800 18.800 17.919 0.881 RESID 52 (A): H 175.230 175.230 8.572 166.658 RESID 53 (S): N 113.990 113.990 119.967 -5.977 RESID 53 (S): C 175.360 175.360 174.699 0.661 RESID 53 (S): CA 58.350 58.350 57.224 1.126 RESID 53 (S): CB 62.930 62.930 64.653 -1.723 RESID 53 (S): H 8.000 8.000 7.932 0.068 RESID 54 (S): N 113.510 113.510 116.727 -3.217 RESID 54 (S): C 173.880 173.880 175.761 -1.881 RESID 54 (S): CA 58.500 58.500 60.722 -2.222 RESID 54 (S): CB 62.960 62.960 63.164 -0.204 RESID 54 (S): H 8.050 8.050 8.787 -0.737 RESID 55 (G): N 112.640 112.640 108.399 4.241 RESID 55 (G): CA 44.200 44.200 45.017 -0.817 RESID 55 (G): H 8.140 8.140 8.289 -0.149 RESID 56 (D): CA 54.100 54.100 56.398 -2.297 RESID 56 (D): CB 41.000 41.000 40.075 0.925 RESID 56 (D): H 175.600 175.600 8.156 167.444 RESID 57 (Y): N 121.140 121.140 120.608 0.532 RESID 57 (Y): CA 57.280 57.280 57.729 -0.449 RESID 57 (Y): CB 38.400 38.400 40.513 -2.113 RESID 57 (Y): H 8.150 8.150 7.664 0.486 RESID 59 (K): CA 55.410 55.410 55.587 -0.177 RESID 59 (K): CB 34.220 34.220 34.299 -0.079 RESID 60 (N): N 122.740 122.740 123.390 -0.650 RESID 60 (N): C 175.260 175.260 173.590 1.670 RESID 60 (N): CA 52.200 52.200 52.443 -0.243 RESID 60 (N): CB 40.230 40.230 41.685 -1.455 RESID 60 (N): H 8.360 8.360 8.695 -0.335 RESID 61 (Q): N 120.450 120.450 122.611 -2.161 RESID 61 (Q): C 172.500 172.500 174.037 -1.537 RESID 61 (Q): CA 54.740 54.740 55.047 -0.307 RESID 61 (Q): CB 34.840 34.840 31.894 2.946 RESID 61 (Q): H 8.530 8.530 8.258 0.272 RESID 62 (Y): N 123.620 123.620 128.594 -4.974 RESID 62 (Y): C 171.430 171.430 173.840 -2.410 RESID 62 (Y): CA 56.840 56.840 56.188 0.652 RESID 62 (Y): CB 39.930 39.930 42.432 -2.502 RESID 62 (Y): H 8.610 8.610 8.790 -0.180 RESID 63 (Y): N 123.920 123.920 128.869 -4.949 RESID 63 (Y): C 174.280 174.280 173.267 1.013 RESID 63 (Y): CA 54.580 54.580 56.312 -1.732 RESID 63 (Y): CB 41.320 41.320 42.277 -0.957 RESID 63 (Y): H 8.400 8.400 8.348 0.052 RESID 64 (G): N 107.510 107.510 114.482 -6.972 RESID 64 (G): C 174.090 174.090 171.676 2.414 RESID 64 (G): CA 44.570 44.570 43.862 0.708 RESID 64 (G): H 8.760 8.760 8.102 0.658 RESID 65 (I): N 128.470 128.470 124.552 3.918 RESID 65 (I): C 174.350 174.350 174.828 -0.478 RESID 65 (I): CA 59.960 59.960 59.586 0.374 RESID 65 (I): CB 39.740 39.740 41.020 -1.280 RESID 65 (I): H 8.900 8.900 8.110 0.790 RESID 66 (T): N 115.890 115.890 118.418 -2.528 RESID 66 (T): C 172.600 172.600 173.084 -0.484 RESID 66 (T): CA 58.670 58.670 59.116 -0.446 RESID 66 (T): CB 73.100 73.100 71.525 1.575 RESID 66 (T): H 8.900 8.900 8.290 0.610 RESID 67 (A): N 119.730 119.730 123.269 -3.539 RESID 67 (A): C 176.670 176.670 175.460 1.210 RESID 67 (A): CA 51.500 51.500 50.602 0.898 RESID 67 (A): CB 22.060 22.060 22.523 -0.463 RESID 67 (A): H 9.370 9.370 8.377 0.993 RESID 68 (G): N 104.240 104.240 106.708 -2.468 RESID 68 (G): CA 45.920 45.920 44.639 1.281 RESID 68 (G): H 8.900 8.900 8.088 0.812 RESID 69 (P): CA 61.040 61.040 61.237 -0.197 RESID 69 (P): CB 32.690 32.690 32.888 -0.198 RESID 70 (A): N 120.220 120.220 127.586 -7.366 RESID 70 (A): C 175.590 175.590 175.818 -0.228 RESID 70 (A): CA 49.490 49.490 51.213 -1.723 RESID 70 (A): CB 20.980 20.980 20.894 0.086 RESID 70 (A): H 7.870 7.870 8.727 -0.857 RESID 71 (Y): N 126.080 126.080 124.161 1.919 RESID 71 (Y): C 174.090 174.090 174.444 -0.354 RESID 71 (Y): CA 56.120 56.120 57.255 -1.135 RESID 71 (Y): CB 41.920 41.920 42.856 -0.936 RESID 71 (Y): H 9.780 9.780 8.994 0.786 RESID 72 (R): N 131.410 131.410 128.087 3.323 RESID 72 (R): C 174.160 174.160 174.164 -0.004 RESID 72 (R): CA 56.020 56.020 54.999 1.021 RESID 72 (R): CB 29.620 29.620 30.918 -1.298 RESID 72 (R): H 8.770 8.770 8.087 0.683 RESID 73 (I): N 129.550 129.550 126.544 3.006 RESID 73 (I): C 175.730 175.730 176.986 -1.256 RESID 73 (I): CA 62.950 62.950 59.168 3.782 RESID 73 (I): CB 38.510 38.510 38.395 0.115 RESID 73 (I): H 8.400 8.400 7.923 0.477 RESID 74 (N): N 114.870 114.870 125.167 -10.297 RESID 74 (N): C 174.860 174.860 175.304 -0.444 RESID 74 (N): CA 51.830 51.830 55.416 -3.586 RESID 74 (N): CB 36.840 36.840 38.847 -2.007 RESID 74 (N): H 7.920 7.920 8.825 -0.905 RESID 75 (D): N 113.980 113.980 119.039 -5.059 RESID 75 (D): C 175.820 175.820 175.453 0.367 RESID 75 (D): CA 56.920 56.920 52.526 4.394 RESID 75 (D): CB 40.230 40.230 39.825 0.405 RESID 75 (D): H 8.320 8.320 7.940 0.380 RESID 76 (W): N 113.600 113.600 124.993 -11.393 RESID 76 (W): C 176.310 176.310 175.559 0.751 RESID 76 (W): CA 55.410 55.410 58.325 -2.915 RESID 76 (W): CB 31.160 31.160 28.134 3.026 RESID 76 (W): H 7.970 7.970 8.697 -0.727 RESID 77 (A): N 125.520 125.520 120.290 5.230 RESID 77 (A): C 175.620 175.620 177.171 -1.551 RESID 77 (A): CA 52.070 52.070 51.675 0.395 RESID 77 (A): CB 21.140 21.140 19.756 1.384 RESID 77 (A): H 7.740 7.740 7.923 -0.183 RESID 78 (S): N 114.140 114.140 116.170 -2.030 RESID 78 (S): C 170.060 170.060 173.593 -3.533 RESID 78 (S): CA 57.250 57.250 60.354 -3.104 RESID 78 (S): CB 65.320 65.320 64.153 1.167 RESID 78 (S): H 8.100 8.100 7.629 0.471 RESID 79 (I): N 120.650 120.650 121.545 -0.895 RESID 79 (I): C 172.470 172.470 174.531 -2.061 RESID 79 (I): CA 58.450 58.450 60.717 -2.267 RESID 79 (I): CB 42.100 42.100 41.389 0.711 RESID 79 (I): H 8.960 8.960 8.287 0.673 RESID 80 (Y): N 120.580 120.580 124.424 -3.844 RESID 80 (Y): C 173.000 173.000 173.606 -0.606 RESID 80 (Y): CA 55.980 55.980 55.234 0.746 RESID 80 (Y): CB 41.030 41.030 41.611 -0.581 RESID 80 (Y): H 8.360 8.360 8.359 0.001 RESID 81 (G): N 106.140 106.140 108.597 -2.457 RESID 81 (G): C 170.920 170.920 172.423 -1.503 RESID 81 (G): CA 44.000 44.000 43.947 0.053 RESID 81 (G): H 8.050 8.050 8.192 -0.142 RESID 82 (V): N 111.380 111.380 118.343 -6.963 RESID 82 (V): C 174.370 174.370 173.509 0.861 RESID 82 (V): CA 58.180 58.180 59.132 -0.952 RESID 82 (V): CB 35.440 35.440 35.307 0.133 RESID 82 (V): H 8.490 8.490 8.347 0.143 RESID 83 (V): N 113.660 113.660 120.329 -6.669 RESID 83 (V): C 174.680 174.680 175.397 -0.717 RESID 83 (V): CA 59.090 59.090 60.283 -1.193 RESID 83 (V): CB 36.020 36.020 35.029 0.991 RESID 83 (V): H 8.970 8.970 8.242 0.728 RESID 84 (G): N 108.310 108.310 112.814 -4.504 RESID 84 (G): C 171.440 171.440 172.176 -0.736 RESID 84 (G): CA 46.770 46.770 44.585 2.185 RESID 84 (G): H 8.480 8.480 8.827 -0.347 RESID 85 (V): N 122.520 122.520 119.321 3.199 RESID 85 (V): C 172.560 172.560 174.894 -2.334 RESID 85 (V): CA 59.170 59.170 59.842 -0.672 RESID 85 (V): CB 35.810 35.810 34.205 1.605 RESID 85 (V): H 8.920 8.920 8.079 0.841 RESID 86 (G): N 113.360 113.360 113.825 -0.465 RESID 86 (G): C 172.210 172.210 171.821 0.389 RESID 86 (G): CA 43.280 43.280 43.483 -0.203 RESID 86 (G): H 8.880 8.880 8.397 0.483 RESID 87 (Y): N 123.830 123.830 121.603 2.227 RESID 87 (Y): C 174.030 174.030 175.014 -0.984 RESID 87 (Y): CA 55.930 55.930 55.955 -0.025 RESID 87 (Y): CB 42.030 42.030 42.675 -0.645 RESID 87 (Y): H 9.310 9.310 8.435 0.875 RESID 88 (G): N 112.300 112.300 108.619 3.681 RESID 88 (G): C 170.620 170.620 172.231 -1.611 RESID 88 (G): CA 44.400 44.400 43.972 0.428 RESID 88 (G): H 8.000 8.000 8.853 -0.853 RESID 89 (K): N 122.410 122.410 123.044 -0.634 RESID 89 (K): CA 54.480 54.480 54.567 -0.087 RESID 89 (K): H 8.230 8.230 8.687 -0.457 RESID 90 (F): C 175.190 175.190 173.716 1.474 RESID 90 (F): CA 55.030 55.030 56.759 -1.729 RESID 90 (F): CB 40.510 40.510 42.440 -1.930 RESID 91 (Q): N 122.380 122.380 127.898 -5.518 RESID 91 (Q): CA 55.330 55.330 54.540 0.790 RESID 91 (Q): CB 29.700 29.700 31.094 -1.394 RESID 91 (Q): H 8.370 8.370 8.125 0.245 RESID 94 (E): N 175.780 175.780 120.818 54.962 RESID 94 (E): CA 57.030 57.030 58.142 -1.112 RESID 94 (E): CB 29.460 29.460 30.055 -0.595 RESID 95 (Y): N 120.240 120.240 114.981 5.259 RESID 95 (Y): CA 55.290 55.290 56.446 -1.156 RESID 95 (Y): CB 37.730 37.730 39.961 -2.231 RESID 95 (Y): H 7.830 7.830 7.816 0.014 RESID 97 (T): CA 62.210 62.210 64.957 -2.748 RESID 97 (T): H 174.320 174.320 7.967 166.353 RESID 98 (Y): N 122.540 122.540 118.753 3.787 RESID 98 (Y): C 175.000 175.000 175.592 -0.592 RESID 98 (Y): CA 57.530 57.530 59.277 -1.747 RESID 98 (Y): CB 38.350 38.350 39.131 -0.781 RESID 98 (Y): H 8.040 8.040 8.296 -0.256 RESID 101 (D): CA 54.020 54.020 53.574 0.446 RESID 101 (D): CB 39.700 39.700 43.204 -3.504 RESID 101 (D): H 176.040 176.040 7.831 168.209 RESID 102 (T): N 117.650 117.650 117.912 -0.262 RESID 102 (T): C 173.840 173.840 173.562 0.278 RESID 102 (T): CA 61.590 61.590 61.450 0.140 RESID 102 (T): CB 69.970 69.970 70.526 -0.556 RESID 102 (T): H 8.520 8.520 8.349 0.171 RESID 103 (S): N 119.470 119.470 120.181 -0.711 RESID 103 (S): C 173.580 173.580 173.184 0.396 RESID 103 (S): CA 57.310 57.310 56.676 0.634 RESID 103 (S): H 8.240 8.240 8.560 -0.320 RESID 104 (D): N 122.250 122.250 119.055 3.195 RESID 104 (D): C 173.100 173.100 173.881 -0.781 RESID 104 (D): CA 53.600 53.600 54.102 -0.502 RESID 104 (D): CB 44.060 44.060 42.667 1.393 RESID 104 (D): H 8.270 8.270 8.384 -0.114 RESID 105 (Y): N 116.040 116.040 116.872 -0.832 RESID 105 (Y): C 175.860 175.860 174.423 1.437 RESID 105 (Y): CA 55.550 55.550 55.870 -0.320 RESID 105 (Y): CB 41.630 41.630 41.253 0.377 RESID 105 (Y): H 8.560 8.560 8.170 0.390 RESID 106 (G): N 108.500 108.500 107.482 1.018 RESID 106 (G): C 172.030 172.030 171.624 0.406 RESID 106 (G): CA 44.490 44.490 43.841 0.649 RESID 106 (G): H 9.190 9.190 8.207 0.983 RESID 107 (F): N 121.420 121.420 118.549 2.871 RESID 107 (F): C 175.430 175.430 175.233 0.197 RESID 107 (F): CA 57.540 57.540 56.842 0.698 RESID 107 (F): CB 40.200 40.200 41.400 -1.200 RESID 107 (F): H 8.860 8.860 8.548 0.312 RESID 108 (S): N 123.250 123.250 118.693 4.557 RESID 108 (S): C 171.430 171.430 172.909 -1.479 RESID 108 (S): CA 56.100 56.100 57.231 -1.131 RESID 108 (S): CB 65.720 65.720 65.333 0.387 RESID 108 (S): H 8.110 8.110 8.778 -0.668 RESID 109 (Y): N 117.840 117.840 127.094 -9.254 RESID 109 (Y): C 173.560 173.560 173.664 -0.104 RESID 109 (Y): CA 55.320 55.320 56.187 -0.867 RESID 109 (Y): CB 39.560 39.560 42.696 -3.135 RESID 109 (Y): H 8.480 8.480 8.393 0.087 RESID 110 (G): N 106.400 106.400 111.796 -5.396 RESID 110 (G): C 171.350 171.350 170.872 0.478 RESID 110 (G): CA 46.160 46.160 43.615 2.545 RESID 110 (G): H 8.980 8.980 7.927 1.053 RESID 111 (A): N 119.140 119.140 121.178 -2.038 RESID 111 (A): C 174.640 174.640 174.681 -0.041 RESID 111 (A): CA 50.970 50.970 49.966 1.004 RESID 111 (A): CB 22.150 22.150 22.563 -0.413 RESID 111 (A): H 8.390 8.390 7.197 1.193 RESID 112 (G): N 106.070 106.070 106.592 -0.522 RESID 112 (G): C 169.770 169.770 171.769 -1.999 RESID 112 (G): CA 45.270 45.270 44.400 0.870 RESID 112 (G): H 7.820 7.820 7.359 0.461 RESID 113 (L): N 116.370 116.370 119.698 -3.328 RESID 113 (L): C 175.090 175.090 175.677 -0.587 RESID 113 (L): CA 52.690 52.690 53.135 -0.445 RESID 113 (L): CB 46.560 46.560 45.400 1.160 RESID 113 (L): H 8.930 8.930 8.517 0.413 RESID 114 (Q): N 115.860 115.860 120.746 -4.886 RESID 114 (Q): C 176.910 176.910 174.487 2.423 RESID 114 (Q): CA 53.730 53.730 54.483 -0.753 RESID 114 (Q): CB 33.290 33.290 32.829 0.461 RESID 114 (Q): H 7.860 7.860 8.296 -0.436 RESID 115 (F): N 126.580 126.580 121.652 4.928 RESID 115 (F): C 175.740 175.740 172.824 2.916 RESID 115 (F): CA 55.200 55.200 56.972 -1.772 RESID 115 (F): CB 43.370 43.370 41.308 2.062 RESID 115 (F): H 9.750 9.750 8.304 1.446 RESID 116 (N): N 119.920 119.920 120.744 -0.824 RESID 116 (N): CA 51.200 51.200 51.090 0.110 RESID 116 (N): CB 40.650 40.650 40.300 0.350 RESID 116 (N): H 9.450 9.450 8.509 0.941 RESID 117 (P): CA 63.700 63.700 61.577 2.123 RESID 118 (M): N 110.530 110.530 119.061 -8.531 RESID 118 (M): C 176.130 176.130 176.434 -0.304 RESID 118 (M): CA 53.980 53.980 57.052 -3.072 RESID 118 (M): CB 36.310 36.310 32.678 3.632 RESID 118 (M): H 7.310 7.310 8.339 -1.029 RESID 119 (E): N 120.320 120.320 115.112 5.208 RESID 119 (E): C 176.810 176.810 177.568 -0.758 RESID 119 (E): CA 59.600 59.600 57.695 1.905 RESID 119 (E): CB 29.150 29.150 29.326 -0.176 RESID 119 (E): H 9.120 9.120 8.742 0.378 RESID 120 (N): N 112.490 112.490 117.593 -5.103 RESID 120 (N): C 174.080 174.080 176.648 -2.568 RESID 120 (N): CA 53.400 53.400 55.401 -2.001 RESID 120 (N): CB 38.830 38.830 38.423 0.407 RESID 120 (N): H 8.430 8.430 8.902 -0.472 RESID 121 (V): N 117.760 117.760 113.582 4.178 RESID 121 (V): C 174.750 174.750 175.169 -0.419 RESID 121 (V): CA 60.690 60.690 61.975 -1.286 RESID 121 (V): CB 34.900 34.900 30.742 4.158 RESID 121 (V): H 7.500 7.500 7.277 0.223 RESID 122 (A): N 127.190 127.190 123.588 3.602 RESID 122 (A): C 175.140 175.140 175.149 -0.009 RESID 122 (A): CA 49.390 49.390 50.742 -1.352 RESID 122 (A): CB 22.820 22.820 21.833 0.987 RESID 122 (A): H 8.230 8.230 7.185 1.045 RESID 123 (L): N 120.270 120.270 122.137 -1.867 RESID 123 (L): C 174.310 174.310 174.811 -0.501 RESID 123 (L): CA 53.660 53.660 54.208 -0.548 RESID 123 (L): CB 44.510 44.510 46.298 -1.788 RESID 123 (L): H 8.910 8.910 7.768 1.142 RESID 124 (D): N 127.350 127.350 119.812 7.538 RESID 124 (D): C 171.830 171.830 174.186 -2.356 RESID 124 (D): CA 53.820 53.820 52.628 1.192 RESID 124 (D): CB 47.490 47.490 45.162 2.328 RESID 124 (D): H 8.580 8.580 8.016 0.564 RESID 125 (F): N 123.390 123.390 122.036 1.354 RESID 125 (F): C 174.130 174.130 174.900 -0.770 RESID 125 (F): CA 55.660 55.660 56.362 -0.702 RESID 125 (F): CB 42.700 42.700 42.752 -0.052 RESID 125 (F): H 8.670 8.670 8.409 0.261 RESID 126 (S): N 118.680 118.680 117.230 1.450 RESID 126 (S): C 169.980 169.980 172.874 -2.894 RESID 126 (S): CA 58.120 58.120 56.615 1.505 RESID 126 (S): CB 66.950 66.950 66.650 0.300 RESID 126 (S): H 9.390 9.390 9.001 0.389 RESID 127 (Y): N 119.080 119.080 117.944 1.136 RESID 127 (Y): C 174.390 174.390 173.590 0.800 RESID 127 (Y): CA 55.440 55.440 55.006 0.434 RESID 127 (Y): CB 43.100 43.100 41.388 1.712 RESID 127 (Y): H 8.610 8.610 8.323 0.287 RESID 128 (E): N 130.070 130.070 122.433 7.637 RESID 128 (E): C 172.590 172.590 174.710 -2.120 RESID 128 (E): CA 54.130 54.130 54.145 -0.015 RESID 128 (E): CB 33.500 33.500 33.754 -0.254 RESID 128 (E): H 8.510 8.510 8.380 0.130 RESID 129 (Q): N 128.670 128.670 126.539 2.131 RESID 129 (Q): C 173.690 173.690 174.687 -0.997 RESID 129 (Q): CA 53.210 53.210 54.307 -1.097 RESID 129 (Q): CB 31.050 31.050 32.809 -1.759 RESID 129 (Q): H 9.330 9.330 8.710 0.620 RESID 130 (S): N 118.630 118.630 121.808 -3.178 RESID 130 (S): C 174.210 174.210 173.850 0.360 RESID 130 (S): CA 56.450 56.450 56.842 -0.392 RESID 130 (S): CB 66.260 66.260 65.847 0.413 RESID 130 (S): H 8.580 8.580 8.093 0.487 RESID 131 (R): N 126.850 126.850 123.483 3.367 RESID 131 (R): C 174.740 174.740 175.381 -0.641 RESID 131 (R): CA 55.340 55.340 55.713 -0.373 RESID 131 (R): CB 30.910 30.910 31.051 -0.141 RESID 131 (R): H 7.690 7.690 8.866 -1.176 RESID 132 (I): N 129.470 129.470 125.207 4.263 RESID 132 (I): C 175.500 175.500 176.221 -0.721 RESID 132 (I): CA 58.890 58.890 61.506 -2.616 RESID 132 (I): CB 38.320 38.320 37.321 0.999 RESID 132 (I): H 8.730 8.730 8.756 -0.026 RESID 133 (R): N 127.220 127.220 128.310 -1.090 RESID 133 (R): CA 58.110 58.110 55.436 2.674 RESID 133 (R): CB 27.320 27.320 30.921 -3.601 RESID 133 (R): H 9.400 9.400 8.053 1.347 RESID 134 (S): C 173.290 173.290 173.560 -0.270 RESID 134 (S): CA 58.490 58.490 60.238 -1.748 RESID 134 (S): CB 62.860 62.860 62.915 -0.055 RESID 135 (V): N 124.810 124.810 115.557 9.253 RESID 135 (V): C 174.650 174.650 174.441 0.209 RESID 135 (V): CA 61.870 61.870 60.454 1.416 RESID 135 (V): CB 32.060 32.060 34.255 -2.195 RESID 135 (V): H 8.270 8.270 7.316 0.954 RESID 136 (D): N 127.750 127.750 124.669 3.081 RESID 136 (D): C 175.130 175.130 175.663 -0.533 RESID 136 (D): CA 54.220 54.220 53.281 0.939 RESID 136 (D): CB 41.750 41.750 42.900 -1.150 RESID 136 (D): H 8.010 8.010 8.374 -0.364 RESID 137 (V): N 124.520 124.520 122.702 1.818 RESID 137 (V): C 174.690 174.690 175.294 -0.604 RESID 137 (V): CA 60.450 60.450 60.737 -0.287 RESID 137 (V): CB 32.800 32.800 32.524 0.276 RESID 137 (V): H 8.720 8.720 7.860 0.860 RESID 138 (G): N 116.920 116.920 115.414 1.506 RESID 138 (G): C 172.930 172.930 172.772 0.158 RESID 138 (G): CA 44.480 44.480 44.446 0.034 RESID 138 (G): H 8.240 8.240 8.586 -0.346 RESID 139 (T): N 125.070 125.070 122.609 2.461 RESID 139 (T): C 171.920 171.920 173.315 -1.395 RESID 139 (T): CA 60.890 60.890 61.410 -0.520 RESID 139 (T): CB 70.290 70.290 71.683 -1.393 RESID 139 (T): H 8.710 8.710 7.874 0.836 RESID 140 (W): N 125.840 125.840 127.095 -1.255 RESID 140 (W): C 175.070 175.070 175.597 -0.527 RESID 140 (W): CA 55.130 55.130 56.029 -0.898 RESID 140 (W): CB 32.100 32.100 32.134 -0.034 RESID 140 (W): H 8.330 8.330 8.521 -0.191 RESID 141 (I): N 123.240 123.240 123.148 0.092 RESID 141 (I): C 174.870 174.870 174.603 0.267 RESID 141 (I): CA 60.390 60.390 59.893 0.497 RESID 141 (I): CB 40.630 40.630 41.740 -1.111 RESID 141 (I): H 8.980 8.980 9.088 -0.108 RESID 142 (A): N 127.680 127.680 128.890 -1.210 RESID 142 (A): C 175.700 175.700 175.752 -0.052 RESID 142 (A): CA 50.530 50.530 50.172 0.358 RESID 142 (A): CB 22.210 22.210 22.400 -0.190 RESID 142 (A): H 8.350 8.350 8.511 -0.161 RESID 143 (G): N 109.030 109.030 109.814 -0.784 RESID 143 (G): C 172.090 172.090 171.959 0.131 RESID 143 (G): CA 45.430 45.430 44.111 1.319 RESID 143 (G): H 9.520 9.520 8.112 1.408 RESID 144 (V): N 114.110 114.110 116.176 -2.066 RESID 144 (V): C 174.010 174.010 174.300 -0.290 RESID 144 (V): CA 58.270 58.270 58.184 0.086 RESID 144 (V): CB 35.490 35.490 34.526 0.964 RESID 144 (V): H 8.750 8.750 8.427 0.323 RESID 145 (G): N 107.360 107.360 110.824 -3.464 RESID 145 (G): C 171.210 171.210 171.278 -0.068 RESID 145 (G): CA 46.770 46.770 44.337 2.433 RESID 145 (G): H 8.590 8.590 8.544 0.046 RESID 146 (Y): N 121.960 121.960 119.510 2.450 RESID 146 (Y): C 172.440 172.440 173.887 -1.447 RESID 146 (Y): CA 55.250 55.250 56.014 -0.764 RESID 146 (Y): CB 44.270 44.270 42.664 1.606 RESID 146 (Y): H 8.370 8.370 8.143 0.227 RESID 147 (R): N 129.590 129.590 123.686 5.904 RESID 147 (R): C 173.850 173.850 175.655 -1.805 RESID 147 (R): CA 53.360 53.360 54.350 -0.990 RESID 147 (R): CB 32.420 32.420 32.707 -0.287 RESID 147 (R): H 7.690 7.690 7.444 0.246 N HA C CA CB H RESID 3 (S): 6.458 ----- 0.046 -0.714 1.241 1.368 RESID 4 (T): -5.129 ----- 2.075 0.017 -1.296 0.280 RESID 5 (V): 3.282 ----- 1.052 0.453 -1.278 0.468 RESID 6 (T): -2.909 ----- -0.478 -1.002 -0.663 0.946 RESID 7 (G): -3.810 ----- 0.339 0.990 ----- 0.387 RESID 8 (G): -2.618 ----- 1.292 1.553 ----- 1.565 RESID 9 (Y): 3.079 ----- -2.031 0.358 -0.876 0.239 RESID 10 (A): 4.387 ----- -2.240 -1.224 -0.111 -2.234 RESID 11 (Q): -2.898 ----- 0.477 -0.002 -0.492 -0.262 RESID 12 (S): 5.756 ----- -0.788 0.744 -1.239 0.549 RESID 13 (D): -2.922 ----- 0.096 -0.075 0.023 0.808 RESID 14 (A): 0.555 ----- -0.871 -1.512 -1.265 0.255 RESID 15 (Q): 1.103 ----- 0.135 2.455 -2.014 -0.266 RESID 16 (G): 3.577 ----- 0.611 -0.763 ----- -0.005 RESID 17 (Q): -4.338 ----- 0.697 -1.501 3.446 -0.321 RESID 18 (M): 1.696 ----- 0.765 1.219 0.068 0.775 RESID 19 (N): -1.611 ----- -0.433 -0.144 -0.265 -0.652 RESID 20 (K): 1.292 ----- -0.095 -1.882 -1.388 0.045 RESID 21 (M): 3.215 ----- 0.018 0.189 -2.912 0.716 RESID 22 (G): 3.718 ----- 1.612 -0.104 ----- 0.069 RESID 23 (G): 11.229 ----- 0.031 1.989 ----- -0.175 RESID 24 (F): -2.457 ----- -2.043 -1.566 0.656 0.545 RESID 25 (N): -6.968 ----- -0.894 -0.777 4.253 0.829 RESID 26 (L): -0.019 ----- 1.269 -0.090 0.627 0.969 RESID 27 (K): -5.475 ----- -0.234 1.218 0.062 0.635 RESID 28 (Y): 0.122 ----- -2.585 -0.270 0.434 -0.094 RESID 29 (R): 9.529 ----- -1.849 -1.146 -0.922 0.194 RESID 30 (Y): 6.058 ----- -0.156 0.187 1.080 0.712 RESID 31 (E): 4.437 ----- -1.620 -1.268 1.809 -0.483 RESID 32 (E): -0.724 ----- 1.669 -0.432 -2.151 0.627 RESID 33 (D): 1.054 ----- 0.713 1.973 -1.491 0.236 RESID 34 (N): -1.884 ----- -1.908 -1.979 -0.713 -0.095 RESID 35 (S): -0.085 ----- ----- -4.147 1.879 -0.734 RESID 36 (P): ----- ----- ----- 1.194 -1.083 ----- RESID 37 (L): 0.348 ----- -1.202 -0.707 0.745 -0.471 RESID 38 (G): 8.411 ----- -0.778 0.386 ----- 0.932 RESID 39 (V): -8.986 ----- -3.125 -2.708 2.376 -0.353 RESID 40 (I): -2.426 ----- -2.314 0.244 2.142 0.852 RESID 41 (G): -2.762 ----- 0.240 -0.983 ----- 0.551 RESID 42 (S): -1.721 ----- -0.375 0.253 -2.516 0.987 RESID 43 (F): 4.425 ----- -2.307 -0.149 0.099 0.600 RESID 44 (T): 7.777 ----- -1.957 -0.503 -1.235 0.503 RESID 45 (Y): 0.890 ----- -1.573 -0.596 -1.065 -0.451 RESID 46 (T): -1.631 ----- -1.633 -2.493 0.697 -0.128 RESID 47 (E): -11.398 ----- ----- -0.425 -1.116 -0.727 RESID 49 (S): ----- ----- ----- -0.051 -1.250 165.346 RESID 50 (R): 0.998 ----- 2.294 0.558 -1.128 0.746 RESID 51 (T): -5.709 ----- 1.142 0.468 ----- 0.042 RESID 52 (A): ----- ----- ----- 0.067 0.881 166.658 RESID 53 (S): -5.977 ----- 0.661 1.126 -1.723 0.068 RESID 54 (S): -3.217 ----- -1.881 -2.222 -0.204 -0.737 RESID 55 (G): 4.241 ----- ----- -0.817 ----- -0.149 RESID 56 (D): ----- ----- ----- -2.297 0.925 167.444 RESID 57 (Y): 0.532 ----- ----- -0.449 -2.113 0.486 RESID 59 (K): ----- ----- ----- -0.177 -0.079 ----- RESID 60 (N): -0.650 ----- 1.670 -0.243 -1.455 -0.335 RESID 61 (Q): -2.161 ----- -1.537 -0.307 2.946 0.272 RESID 62 (Y): -4.974 ----- -2.410 0.652 -2.502 -0.180 RESID 63 (Y): -4.949 ----- 1.013 -1.732 -0.957 0.052 RESID 64 (G): -6.972 ----- 2.414 0.708 ----- 0.658 RESID 65 (I): 3.918 ----- -0.478 0.374 -1.280 0.790 RESID 66 (T): -2.528 ----- -0.484 -0.446 1.575 0.610 RESID 67 (A): -3.539 ----- 1.210 0.898 -0.463 0.993 RESID 68 (G): -2.468 ----- ----- 1.281 ----- 0.812 RESID 69 (P): ----- ----- ----- -0.197 -0.198 ----- RESID 70 (A): -7.366 ----- -0.228 -1.723 0.086 -0.857 RESID 71 (Y): 1.919 ----- -0.354 -1.135 -0.936 0.786 RESID 72 (R): 3.323 ----- -0.004 1.021 -1.298 0.683 RESID 73 (I): 3.006 ----- -1.256 3.782 0.115 0.477 RESID 74 (N): -10.297 ----- -0.444 -3.586 -2.007 -0.905 RESID 75 (D): -5.059 ----- 0.367 4.394 0.405 0.380 RESID 76 (W): -11.393 ----- 0.751 -2.915 3.026 -0.727 RESID 77 (A): 5.230 ----- -1.551 0.395 1.384 -0.183 RESID 78 (S): -2.030 ----- -3.533 -3.104 1.167 0.471 RESID 79 (I): -0.895 ----- -2.061 -2.267 0.711 0.673 RESID 80 (Y): -3.844 ----- -0.606 0.746 -0.581 0.001 RESID 81 (G): -2.457 ----- -1.503 0.053 ----- -0.142 RESID 82 (V): -6.963 ----- 0.861 -0.952 0.133 0.143 RESID 83 (V): -6.669 ----- -0.717 -1.193 0.991 0.728 RESID 84 (G): -4.504 ----- -0.736 2.185 ----- -0.347 RESID 85 (V): 3.199 ----- -2.334 -0.672 1.605 0.841 RESID 86 (G): -0.465 ----- 0.389 -0.203 ----- 0.483 RESID 87 (Y): 2.227 ----- -0.984 -0.025 -0.645 0.875 RESID 88 (G): 3.681 ----- -1.611 0.428 ----- -0.853 RESID 89 (K): -0.634 ----- ----- -0.087 ----- -0.457 RESID 90 (F): ----- ----- 1.474 -1.729 -1.930 ----- RESID 91 (Q): -5.518 ----- ----- 0.790 -1.394 0.245 RESID 94 (E): 54.962 ----- ----- -1.112 -0.595 ----- RESID 95 (Y): 5.259 ----- ----- -1.156 -2.231 0.014 RESID 97 (T): ----- ----- ----- -2.748 ----- 166.353 RESID 98 (Y): 3.787 ----- -0.592 -1.747 -0.781 -0.256 RESID 101 (D): ----- ----- ----- 0.446 -3.504 168.209 RESID 102 (T): -0.262 ----- 0.278 0.140 -0.556 0.171 RESID 103 (S): -0.711 ----- 0.396 0.634 ----- -0.320 RESID 104 (D): 3.195 ----- -0.781 -0.502 1.393 -0.114 RESID 105 (Y): -0.832 ----- 1.437 -0.320 0.377 0.390 RESID 106 (G): 1.018 ----- 0.406 0.649 ----- 0.983 RESID 107 (F): 2.871 ----- 0.197 0.698 -1.200 0.312 RESID 108 (S): 4.557 ----- -1.479 -1.131 0.387 -0.668 RESID 109 (Y): -9.254 ----- -0.104 -0.867 -3.135 0.087 RESID 110 (G): -5.396 ----- 0.478 2.545 ----- 1.053 RESID 111 (A): -2.038 ----- -0.041 1.004 -0.413 1.193 RESID 112 (G): -0.522 ----- -1.999 0.870 ----- 0.461 RESID 113 (L): -3.328 ----- -0.587 -0.445 1.160 0.413 RESID 114 (Q): -4.886 ----- 2.423 -0.753 0.461 -0.436 RESID 115 (F): 4.928 ----- 2.916 -1.772 2.062 1.446 RESID 116 (N): -0.824 ----- ----- 0.110 0.350 0.941 RESID 117 (P): ----- ----- ----- 2.123 ----- ----- RESID 118 (M): -8.531 ----- -0.304 -3.072 3.632 -1.029 RESID 119 (E): 5.208 ----- -0.758 1.905 -0.176 0.378 RESID 120 (N): -5.103 ----- -2.568 -2.001 0.407 -0.472 RESID 121 (V): 4.178 ----- -0.419 -1.286 4.158 0.223 RESID 122 (A): 3.602 ----- -0.009 -1.352 0.987 1.045 RESID 123 (L): -1.867 ----- -0.501 -0.548 -1.788 1.142 RESID 124 (D): 7.538 ----- -2.356 1.192 2.328 0.564 RESID 125 (F): 1.354 ----- -0.770 -0.702 -0.052 0.261 RESID 126 (S): 1.450 ----- -2.894 1.505 0.300 0.389 RESID 127 (Y): 1.136 ----- 0.800 0.434 1.712 0.287 RESID 128 (E): 7.637 ----- -2.120 -0.015 -0.254 0.130 RESID 129 (Q): 2.131 ----- -0.997 -1.097 -1.759 0.620 RESID 130 (S): -3.178 ----- 0.360 -0.392 0.413 0.487 RESID 131 (R): 3.367 ----- -0.641 -0.373 -0.141 -1.176 RESID 132 (I): 4.263 ----- -0.721 -2.616 0.999 -0.026 RESID 133 (R): -1.090 ----- ----- 2.674 -3.601 1.347 RESID 134 (S): ----- ----- -0.270 -1.748 -0.055 ----- RESID 135 (V): 9.253 ----- 0.209 1.416 -2.195 0.954 RESID 136 (D): 3.081 ----- -0.533 0.939 -1.150 -0.364 RESID 137 (V): 1.818 ----- -0.604 -0.287 0.276 0.860 RESID 138 (G): 1.506 ----- 0.158 0.034 ----- -0.346 RESID 139 (T): 2.461 ----- -1.395 -0.520 -1.393 0.836 RESID 140 (W): -1.255 ----- -0.527 -0.898 -0.034 -0.191 RESID 141 (I): 0.092 ----- 0.267 0.497 -1.111 -0.108 RESID 142 (A): -1.210 ----- -0.052 0.358 -0.190 -0.161 RESID 143 (G): -0.784 ----- 0.131 1.319 ----- 1.408 RESID 144 (V): -2.066 ----- -0.290 0.086 0.964 0.323 RESID 145 (G): -3.464 ----- -0.068 2.433 ----- 0.046 RESID 146 (Y): 2.450 ----- -1.447 -0.764 1.606 0.227 RESID 147 (R): 5.904 ----- -1.805 -0.990 -0.287 0.246 DATA CS_STAT_INFO N RMS: 6.619 ppm Count: 128 Average Difference: -0.300 +/- 6.638 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 119 Average Difference: 0.408 +/- 1.273 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 139 Average Difference: 0.226 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 114 Average Difference: 0.106 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 32.471 ppm Count: 132 Average Difference: -6.550 +/- 31.924 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 114.349 -0.069 RESID 2 (T): C 173.570 173.570 173.984 -0.414 RESID 2 (T): CA 61.040 61.040 61.672 -0.632 RESID 2 (T): CB 71.930 71.930 69.746 2.184 RESID 2 (T): H 8.490 8.490 8.226 0.264 RESID 3 (S): N 122.430 122.430 116.371 6.059 RESID 3 (S): C 172.590 172.590 172.893 -0.303 RESID 3 (S): CA 56.760 56.760 57.323 -0.563 RESID 3 (S): CB 65.480 65.480 65.096 0.384 RESID 3 (S): H 9.000 9.000 8.710 0.290 RESID 4 (T): N 117.240 117.240 120.105 -2.865 RESID 4 (T): C 174.640 174.640 173.062 1.578 RESID 4 (T): CA 61.390 61.390 61.211 0.179 RESID 4 (T): CB 70.680 70.680 71.650 -0.970 RESID 4 (T): H 8.610 8.610 8.155 0.455 RESID 5 (V): N 129.440 129.440 120.873 8.567 RESID 5 (V): C 174.770 174.770 174.572 0.198 RESID 5 (V): CA 59.760 59.760 59.014 0.746 RESID 5 (V): CB 33.490 33.490 34.415 -0.925 RESID 5 (V): H 8.750 8.750 8.644 0.106 RESID 6 (T): N 116.430 116.430 115.423 1.007 RESID 6 (T): C 172.930 172.930 173.656 -0.726 RESID 6 (T): CA 58.590 58.590 59.924 -1.334 RESID 6 (T): CB 70.930 70.930 71.846 -0.916 RESID 6 (T): H 8.890 8.890 8.001 0.889 RESID 7 (G): N 105.590 105.590 108.797 -3.207 RESID 7 (G): C 172.430 172.430 172.252 0.178 RESID 7 (G): CA 44.320 44.320 43.772 0.548 RESID 7 (G): H 8.760 8.760 8.411 0.349 RESID 8 (G): N 106.530 106.530 109.814 -3.284 RESID 8 (G): C 173.030 173.030 171.594 1.436 RESID 8 (G): CA 45.930 45.930 44.625 1.305 RESID 8 (G): H 9.100 9.100 8.148 0.952 RESID 9 (Y): N 121.730 121.730 121.165 0.565 RESID 9 (Y): C 172.390 172.390 173.102 -0.712 RESID 9 (Y): CA 56.840 56.840 55.995 0.845 RESID 9 (Y): CB 41.080 41.080 42.334 -1.254 RESID 9 (Y): H 8.410 8.410 8.194 0.216 RESID 10 (A): N 128.460 128.460 127.891 0.569 RESID 10 (A): C 174.020 174.020 174.376 -0.356 RESID 10 (A): CA 48.210 48.210 49.115 -0.906 RESID 10 (A): CB 22.220 22.220 22.657 -0.437 RESID 10 (A): H 6.910 6.910 8.048 -1.138 RESID 11 (Q): N 118.830 118.830 120.715 -1.885 RESID 11 (Q): C 175.650 175.650 174.477 1.173 RESID 11 (Q): CA 53.830 53.830 53.678 0.152 RESID 11 (Q): CB 32.060 32.060 32.471 -0.411 RESID 11 (Q): H 8.100 8.100 7.448 0.652 RESID 12 (S): N 124.200 124.200 120.515 3.685 RESID 12 (S): C 172.710 172.710 174.069 -1.359 RESID 12 (S): CA 57.190 57.190 55.910 1.280 RESID 12 (S): CB 64.180 64.180 65.526 -1.346 RESID 12 (S): H 9.160 9.160 8.552 0.608 RESID 13 (D): N 124.950 124.950 127.539 -2.589 RESID 13 (D): C 174.860 174.860 175.920 -1.060 RESID 13 (D): CA 52.960 52.960 53.965 -1.005 RESID 13 (D): CB 42.920 42.920 42.069 0.851 RESID 13 (D): H 9.070 9.070 8.052 1.018 RESID 14 (A): N 128.730 128.730 126.603 2.127 RESID 14 (A): C 176.230 176.230 177.427 -1.197 RESID 14 (A): CA 49.810 49.810 51.895 -2.086 RESID 14 (A): CB 19.500 19.500 20.168 -0.668 RESID 14 (A): H 8.560 8.560 8.111 0.449 RESID 15 (Q): N 122.750 122.750 122.159 0.591 RESID 15 (Q): C 176.660 176.660 176.603 0.057 RESID 15 (Q): CA 57.120 57.120 54.797 2.323 RESID 15 (Q): CB 28.160 28.160 30.528 -2.368 RESID 15 (Q): H 8.340 8.340 8.469 -0.129 RESID 16 (G): N 112.800 112.800 109.608 3.192 RESID 16 (G): C 174.400 174.400 173.854 0.546 RESID 16 (G): CA 45.180 45.180 45.586 -0.406 RESID 16 (G): H 8.650 8.650 8.494 0.156 RESID 17 (Q): N 119.300 119.300 118.688 0.612 RESID 17 (Q): C 175.720 175.720 174.960 0.760 RESID 17 (Q): CA 54.600 54.600 56.817 -2.217 RESID 17 (Q): CB 32.800 32.800 27.589 5.211 RESID 17 (Q): H 8.080 8.080 8.844 -0.764 RESID 18 (M): N 120.170 120.170 115.583 4.587 RESID 18 (M): C 175.400 175.400 174.269 1.131 RESID 18 (M): CA 55.980 55.980 54.281 1.700 RESID 18 (M): CB 35.590 35.590 36.185 -0.595 RESID 18 (M): H 8.370 8.370 7.535 0.835 RESID 19 (N): N 117.900 117.900 120.186 -2.286 RESID 19 (N): C 174.400 174.400 174.879 -0.479 RESID 19 (N): CA 52.300 52.300 52.186 0.114 RESID 19 (N): CB 39.400 39.400 40.074 -0.674 RESID 19 (N): H 7.990 7.990 8.399 -0.409 RESID 20 (K): N 120.800 120.800 121.195 -0.395 RESID 20 (K): C 176.410 176.410 175.703 0.707 RESID 20 (K): CA 55.700 55.700 57.030 -1.330 RESID 20 (K): CB 31.900 31.900 33.305 -1.405 RESID 20 (K): H 8.340 8.340 8.556 -0.216 RESID 21 (M): N 120.500 120.500 117.178 3.322 RESID 21 (M): C 175.270 175.270 175.150 0.120 RESID 21 (M): CA 54.800 54.800 54.600 0.200 RESID 21 (M): CB 34.730 34.730 37.780 -3.050 RESID 21 (M): H 8.580 8.580 7.781 0.799 RESID 22 (G): N 111.280 111.280 107.406 3.874 RESID 22 (G): C 174.030 174.030 171.972 2.058 RESID 22 (G): CA 43.810 43.810 43.652 0.158 RESID 22 (G): H 8.430 8.430 8.254 0.176 RESID 23 (G): N 120.170 120.170 108.875 11.295 RESID 23 (G): C 171.850 171.850 171.617 0.233 RESID 23 (G): CA 46.150 46.150 43.584 2.566 RESID 23 (G): H 8.180 8.180 7.502 0.678 RESID 24 (F): N 121.370 121.370 120.517 0.853 RESID 24 (F): C 171.570 171.570 174.631 -3.061 RESID 24 (F): CA 54.730 54.730 56.323 -1.593 RESID 24 (F): CB 43.510 43.510 42.166 1.345 RESID 24 (F): H 9.230 9.230 8.583 0.647 RESID 25 (N): N 118.950 118.950 120.482 -1.532 RESID 25 (N): C 172.080 172.080 173.826 -1.746 RESID 25 (N): CA 50.870 50.870 52.278 -1.408 RESID 25 (N): CB 46.450 46.450 41.999 4.451 RESID 25 (N): H 8.520 8.520 8.563 -0.043 RESID 26 (L): N 126.150 126.150 125.590 0.560 RESID 26 (L): C 175.620 175.620 174.859 0.761 RESID 26 (L): CA 53.490 53.490 53.700 -0.210 RESID 26 (L): CB 46.630 46.630 45.898 0.732 RESID 26 (L): H 9.340 9.340 8.348 0.992 RESID 27 (K): N 117.980 117.980 123.694 -5.714 RESID 27 (K): C 175.120 175.120 175.259 -0.139 RESID 27 (K): CA 55.190 55.190 54.189 1.001 RESID 27 (K): CB 36.570 36.570 36.536 0.034 RESID 27 (K): H 8.850 8.850 8.238 0.612 RESID 28 (Y): N 120.820 120.820 120.294 0.526 RESID 28 (Y): C 172.480 172.480 174.649 -2.169 RESID 28 (Y): CA 56.280 56.280 56.904 -0.624 RESID 28 (Y): CB 41.900 41.900 42.126 -0.225 RESID 28 (Y): H 8.430 8.430 8.542 -0.112 RESID 29 (R): N 129.660 129.660 120.910 8.750 RESID 29 (R): C 172.780 172.780 174.585 -1.805 RESID 29 (R): CA 53.000 53.000 53.803 -0.803 RESID 29 (R): CB 34.010 34.010 35.107 -1.097 RESID 29 (R): H 8.670 8.670 8.488 0.182 RESID 30 (Y): N 127.210 127.210 123.638 3.572 RESID 30 (Y): C 175.000 175.000 175.024 -0.024 RESID 30 (Y): CA 56.830 56.830 57.158 -0.328 RESID 30 (Y): CB 42.140 42.140 40.770 1.370 RESID 30 (Y): H 8.930 8.930 8.163 0.767 RESID 31 (E): N 128.090 128.090 122.941 5.149 RESID 31 (E): C 174.250 174.250 176.158 -1.908 RESID 31 (E): CA 54.630 54.630 56.056 -1.426 RESID 31 (E): CB 32.490 32.490 30.626 1.864 RESID 31 (E): H 8.170 8.170 8.375 -0.205 RESID 32 (E): N 122.610 122.610 123.639 -1.029 RESID 32 (E): C 176.920 176.920 174.688 2.232 RESID 32 (E): CA 54.570 54.570 55.264 -0.694 RESID 32 (E): CB 30.770 30.770 32.909 -2.139 RESID 32 (E): H 9.120 9.120 8.507 0.613 RESID 33 (D): N 121.920 121.920 120.587 1.333 RESID 33 (D): C 176.990 176.990 176.865 0.125 RESID 33 (D): CA 55.870 55.870 53.708 2.162 RESID 33 (D): CB 40.270 40.270 41.930 -1.660 RESID 33 (D): H 8.600 8.600 8.395 0.205 RESID 34 (N): N 115.300 115.300 117.014 -1.714 RESID 34 (N): C 174.280 174.280 176.203 -1.923 RESID 34 (N): CA 53.360 53.360 55.301 -1.941 RESID 34 (N): CB 37.950 37.950 38.110 -0.160 RESID 34 (N): H 8.420 8.420 8.631 -0.211 RESID 35 (S): N 112.970 112.970 115.724 -2.754 RESID 35 (S): CA 54.260 54.260 58.365 -4.105 RESID 35 (S): CB 64.920 64.920 63.158 1.762 RESID 35 (S): H 7.270 7.270 8.611 -1.341 RESID 36 (P): CA 63.360 63.360 62.173 1.187 RESID 36 (P): CB 31.470 31.470 32.618 -1.148 RESID 37 (L): N 123.000 123.000 122.726 0.274 RESID 37 (L): C 176.300 176.300 177.585 -1.285 RESID 37 (L): CA 53.840 53.840 54.524 -0.684 RESID 37 (L): CB 43.690 43.690 42.766 0.924 RESID 37 (L): H 7.910 7.910 8.398 -0.488 RESID 38 (G): N 117.320 117.320 108.923 8.397 RESID 38 (G): C 172.340 172.340 173.165 -0.825 RESID 38 (G): CA 44.430 44.430 44.225 0.205 RESID 38 (G): H 9.110 9.110 8.187 0.923 RESID 39 (V): N 116.550 116.550 125.571 -9.021 RESID 39 (V): C 171.720 171.720 175.387 -3.667 RESID 39 (V): CA 59.000 59.000 62.154 -3.154 RESID 39 (V): CB 35.610 35.610 33.049 2.561 RESID 39 (V): H 7.980 7.980 8.352 -0.372 RESID 40 (I): N 125.640 125.640 127.434 -1.794 RESID 40 (I): C 171.600 171.600 175.181 -3.581 RESID 40 (I): CA 58.540 58.540 59.429 -0.889 RESID 40 (I): CB 44.130 44.130 41.182 2.948 RESID 40 (I): H 9.160 9.160 8.467 0.693 RESID 41 (G): N 111.830 111.830 112.951 -1.121 RESID 41 (G): C 172.000 172.000 172.384 -0.384 RESID 41 (G): CA 43.150 43.150 43.983 -0.832 RESID 41 (G): H 8.930 8.930 8.557 0.373 RESID 42 (S): N 116.940 116.940 118.941 -2.001 RESID 42 (S): C 172.100 172.100 173.091 -0.991 RESID 42 (S): CA 56.220 56.220 56.214 0.006 RESID 42 (S): CB 62.920 62.920 66.790 -3.869 RESID 42 (S): H 9.190 9.190 8.779 0.411 RESID 43 (F): N 129.230 129.230 124.707 4.523 RESID 43 (F): C 172.920 172.920 174.252 -1.332 RESID 43 (F): CA 55.960 55.960 56.267 -0.306 RESID 43 (F): CB 42.430 42.430 42.677 -0.247 RESID 43 (F): H 9.300 9.300 8.802 0.498 RESID 44 (T): N 126.530 126.530 125.017 1.513 RESID 44 (T): C 171.340 171.340 172.503 -1.163 RESID 44 (T): CA 60.410 60.410 61.228 -0.818 RESID 44 (T): CB 70.220 70.220 71.114 -0.894 RESID 44 (T): H 8.820 8.820 8.046 0.774 RESID 45 (Y): N 125.840 125.840 128.404 -2.564 RESID 45 (Y): C 174.000 174.000 173.830 0.170 RESID 45 (Y): CA 55.670 55.670 56.150 -0.480 RESID 45 (Y): CB 41.000 41.000 42.645 -1.645 RESID 45 (Y): H 8.210 8.210 8.662 -0.452 RESID 46 (T): N 117.670 117.670 123.446 -5.776 RESID 46 (T): C 171.910 171.910 172.736 -0.826 RESID 46 (T): CA 58.720 58.720 60.862 -2.143 RESID 46 (T): CB 71.710 71.710 71.120 0.591 RESID 46 (T): H 8.550 8.550 7.780 0.770 RESID 47 (E): N 112.160 112.160 124.031 -11.871 RESID 47 (E): CA 54.580 54.580 54.876 -0.296 RESID 47 (E): CB 32.670 32.670 33.811 -1.141 RESID 47 (E): H 8.170 8.170 8.799 -0.629 RESID 49 (S): CA 58.210 58.210 58.923 -0.713 RESID 49 (S): CB 64.070 64.070 64.000 0.070 RESID 49 (S): H 174.130 174.130 8.816 165.314 RESID 50 (R): N 124.000 124.000 121.609 2.391 RESID 50 (R): C 176.270 176.270 176.738 -0.468 RESID 50 (R): CA 55.960 55.960 57.618 -1.659 RESID 50 (R): CB 30.980 30.980 30.563 0.417 RESID 50 (R): H 8.600 8.600 8.686 -0.086 RESID 51 (T): N 115.720 115.720 114.208 1.512 RESID 51 (T): C 174.400 174.400 173.468 0.932 RESID 51 (T): CA 61.820 61.820 59.776 2.044 RESID 51 (T): H 8.240 8.240 8.347 -0.107 RESID 52 (A): CA 52.000 52.000 52.112 -0.112 RESID 52 (A): CB 18.800 18.800 17.393 1.407 RESID 52 (A): H 175.230 175.230 8.606 166.624 RESID 53 (S): N 113.990 113.990 117.663 -3.673 RESID 53 (S): C 175.360 175.360 174.627 0.733 RESID 53 (S): CA 58.350 58.350 57.741 0.609 RESID 53 (S): CB 62.930 62.930 65.246 -2.316 RESID 53 (S): H 8.000 8.000 7.976 0.024 RESID 54 (S): N 113.510 113.510 116.852 -3.342 RESID 54 (S): C 173.880 173.880 175.855 -1.975 RESID 54 (S): CA 58.500 58.500 59.917 -1.417 RESID 54 (S): CB 62.960 62.960 63.294 -0.334 RESID 54 (S): H 8.050 8.050 8.632 -0.582 RESID 55 (G): N 112.640 112.640 108.404 4.236 RESID 55 (G): CA 44.200 44.200 44.700 -0.499 RESID 55 (G): H 8.140 8.140 8.252 -0.112 RESID 56 (D): CA 54.100 54.100 56.907 -2.807 RESID 56 (D): CB 41.000 41.000 40.147 0.853 RESID 56 (D): H 175.600 175.600 8.005 167.595 RESID 57 (Y): N 121.140 121.140 117.070 4.070 RESID 57 (Y): CA 57.280 57.280 55.914 1.365 RESID 57 (Y): CB 38.400 38.400 40.716 -2.316 RESID 57 (Y): H 8.150 8.150 7.498 0.652 RESID 59 (K): CA 55.410 55.410 58.851 -3.441 RESID 59 (K): CB 34.220 34.220 32.919 1.301 RESID 60 (N): N 122.740 122.740 112.158 10.582 RESID 60 (N): C 175.260 175.260 173.859 1.401 RESID 60 (N): CA 52.200 52.200 51.493 0.707 RESID 60 (N): CB 40.230 40.230 41.020 -0.790 RESID 60 (N): H 8.360 8.360 7.530 0.830 RESID 61 (Q): N 120.450 120.450 117.529 2.921 RESID 61 (Q): C 172.500 172.500 174.019 -1.519 RESID 61 (Q): CA 54.740 54.740 54.501 0.239 RESID 61 (Q): CB 34.840 34.840 33.459 1.381 RESID 61 (Q): H 8.530 8.530 8.408 0.122 RESID 62 (Y): N 123.620 123.620 123.358 0.262 RESID 62 (Y): C 171.430 171.430 173.579 -2.149 RESID 62 (Y): CA 56.840 56.840 56.011 0.829 RESID 62 (Y): CB 39.930 39.930 42.358 -2.428 RESID 62 (Y): H 8.610 8.610 8.327 0.283 RESID 63 (Y): N 123.920 123.920 128.791 -4.871 RESID 63 (Y): C 174.280 174.280 173.234 1.046 RESID 63 (Y): CA 54.580 54.580 55.928 -1.347 RESID 63 (Y): CB 41.320 41.320 42.065 -0.745 RESID 63 (Y): H 8.400 8.400 8.044 0.356 RESID 64 (G): N 107.510 107.510 114.585 -7.075 RESID 64 (G): C 174.090 174.090 171.754 2.336 RESID 64 (G): CA 44.570 44.570 43.785 0.785 RESID 64 (G): H 8.760 8.760 7.997 0.763 RESID 65 (I): N 128.470 128.470 125.538 2.932 RESID 65 (I): C 174.350 174.350 175.118 -0.768 RESID 65 (I): CA 59.960 59.960 60.160 -0.201 RESID 65 (I): CB 39.740 39.740 40.151 -0.411 RESID 65 (I): H 8.900 8.900 8.122 0.778 RESID 66 (T): N 115.890 115.890 123.267 -7.377 RESID 66 (T): C 172.600 172.600 172.878 -0.278 RESID 66 (T): CA 58.670 58.670 60.564 -1.894 RESID 66 (T): CB 73.100 73.100 71.286 1.814 RESID 66 (T): H 8.900 8.900 8.491 0.409 RESID 67 (A): N 119.730 119.730 125.186 -5.456 RESID 67 (A): C 176.670 176.670 175.572 1.098 RESID 67 (A): CA 51.500 51.500 50.610 0.890 RESID 67 (A): CB 22.060 22.060 22.895 -0.835 RESID 67 (A): H 9.370 9.370 8.769 0.601 RESID 68 (G): N 104.240 104.240 106.933 -2.693 RESID 68 (G): CA 45.920 45.920 44.748 1.172 RESID 68 (G): H 8.900 8.900 8.206 0.694 RESID 69 (P): CA 61.040 61.040 61.295 -0.255 RESID 69 (P): CB 32.690 32.690 32.917 -0.227 RESID 70 (A): N 120.220 120.220 127.586 -7.366 RESID 70 (A): C 175.590 175.590 175.782 -0.192 RESID 70 (A): CA 49.490 49.490 51.222 -1.732 RESID 70 (A): CB 20.980 20.980 20.993 -0.013 RESID 70 (A): H 7.870 7.870 8.774 -0.904 RESID 71 (Y): N 126.080 126.080 123.916 2.164 RESID 71 (Y): C 174.090 174.090 174.337 -0.247 RESID 71 (Y): CA 56.120 56.120 57.326 -1.206 RESID 71 (Y): CB 41.920 41.920 42.409 -0.489 RESID 71 (Y): H 9.780 9.780 8.989 0.791 RESID 72 (R): N 131.410 131.410 127.846 3.564 RESID 72 (R): C 174.160 174.160 174.839 -0.679 RESID 72 (R): CA 56.020 56.020 55.225 0.795 RESID 72 (R): CB 29.620 29.620 30.791 -1.171 RESID 72 (R): H 8.770 8.770 8.149 0.621 RESID 73 (I): N 129.550 129.550 125.884 3.666 RESID 73 (I): C 175.730 175.730 175.809 -0.079 RESID 73 (I): CA 62.950 62.950 60.995 1.955 RESID 73 (I): CB 38.510 38.510 39.062 -0.552 RESID 73 (I): H 8.400 8.400 8.167 0.233 RESID 74 (N): N 114.870 114.870 124.744 -9.874 RESID 74 (N): C 174.860 174.860 175.455 -0.595 RESID 74 (N): CA 51.830 51.830 54.965 -3.135 RESID 74 (N): CB 36.840 36.840 38.508 -1.668 RESID 74 (N): H 7.920 7.920 8.669 -0.749 RESID 75 (D): N 113.980 113.980 118.798 -4.818 RESID 75 (D): C 175.820 175.820 178.217 -2.397 RESID 75 (D): CA 56.920 56.920 53.842 3.078 RESID 75 (D): CB 40.230 40.230 41.632 -1.402 RESID 75 (D): H 8.320 8.320 7.944 0.376 RESID 76 (W): N 113.600 113.600 119.578 -5.978 RESID 76 (W): C 176.310 176.310 174.988 1.322 RESID 76 (W): CA 55.410 55.410 56.151 -0.741 RESID 76 (W): CB 31.160 31.160 27.571 3.589 RESID 76 (W): H 7.970 7.970 8.780 -0.810 RESID 77 (A): N 125.520 125.520 123.424 2.096 RESID 77 (A): C 175.620 175.620 176.794 -1.174 RESID 77 (A): CA 52.070 52.070 51.131 0.939 RESID 77 (A): CB 21.140 21.140 18.844 2.296 RESID 77 (A): H 7.740 7.740 7.487 0.253 RESID 78 (S): N 114.140 114.140 116.049 -1.909 RESID 78 (S): C 170.060 170.060 173.677 -3.617 RESID 78 (S): CA 57.250 57.250 58.773 -1.523 RESID 78 (S): CB 65.320 65.320 64.501 0.818 RESID 78 (S): H 8.100 8.100 7.687 0.413 RESID 79 (I): N 120.650 120.650 121.236 -0.586 RESID 79 (I): C 172.470 172.470 173.662 -1.192 RESID 79 (I): CA 58.450 58.450 60.413 -1.963 RESID 79 (I): CB 42.100 42.100 41.650 0.450 RESID 79 (I): H 8.960 8.960 8.046 0.914 RESID 80 (Y): N 120.580 120.580 126.828 -6.248 RESID 80 (Y): C 173.000 173.000 173.638 -0.638 RESID 80 (Y): CA 55.980 55.980 55.162 0.818 RESID 80 (Y): CB 41.030 41.030 41.444 -0.414 RESID 80 (Y): H 8.360 8.360 8.391 -0.031 RESID 81 (G): N 106.140 106.140 109.548 -3.408 RESID 81 (G): C 170.920 170.920 172.522 -1.602 RESID 81 (G): CA 44.000 44.000 44.048 -0.048 RESID 81 (G): H 8.050 8.050 8.273 -0.223 RESID 82 (V): N 111.380 111.380 119.937 -8.557 RESID 82 (V): C 174.370 174.370 174.054 0.316 RESID 82 (V): CA 58.180 58.180 59.778 -1.598 RESID 82 (V): CB 35.440 35.440 35.986 -0.546 RESID 82 (V): H 8.490 8.490 8.728 -0.238 RESID 83 (V): N 113.660 113.660 116.647 -2.987 RESID 83 (V): C 174.680 174.680 175.089 -0.409 RESID 83 (V): CA 59.090 59.090 59.657 -0.567 RESID 83 (V): CB 36.020 36.020 35.076 0.944 RESID 83 (V): H 8.970 8.970 8.491 0.479 RESID 84 (G): N 108.310 108.310 110.873 -2.563 RESID 84 (G): C 171.440 171.440 172.232 -0.792 RESID 84 (G): CA 46.770 46.770 44.258 2.512 RESID 84 (G): H 8.480 8.480 8.418 0.062 RESID 85 (V): N 122.520 122.520 119.274 3.246 RESID 85 (V): C 172.560 172.560 174.627 -2.067 RESID 85 (V): CA 59.170 59.170 60.173 -1.003 RESID 85 (V): CB 35.810 35.810 34.234 1.576 RESID 85 (V): H 8.920 8.920 8.107 0.813 RESID 86 (G): N 113.360 113.360 112.932 0.428 RESID 86 (G): C 172.210 172.210 171.982 0.228 RESID 86 (G): CA 43.280 43.280 43.312 -0.032 RESID 86 (G): H 8.880 8.880 8.295 0.585 RESID 87 (Y): N 123.830 123.830 122.337 1.493 RESID 87 (Y): C 174.030 174.030 175.045 -1.015 RESID 87 (Y): CA 55.930 55.930 55.734 0.196 RESID 87 (Y): CB 42.030 42.030 41.209 0.821 RESID 87 (Y): H 9.310 9.310 8.373 0.937 RESID 88 (G): N 112.300 112.300 110.156 2.144 RESID 88 (G): C 170.620 170.620 172.425 -1.805 RESID 88 (G): CA 44.400 44.400 44.003 0.397 RESID 88 (G): H 8.000 8.000 8.679 -0.679 RESID 89 (K): N 122.410 122.410 124.226 -1.816 RESID 89 (K): CA 54.480 54.480 53.184 1.296 RESID 89 (K): H 8.230 8.230 8.171 0.059 RESID 90 (F): C 175.190 175.190 174.402 0.788 RESID 90 (F): CA 55.030 55.030 57.475 -2.445 RESID 90 (F): CB 40.510 40.510 41.777 -1.267 RESID 91 (Q): N 122.380 122.380 125.593 -3.213 RESID 91 (Q): CA 55.330 55.330 54.933 0.397 RESID 91 (Q): CB 29.700 29.700 29.760 -0.060 RESID 91 (Q): H 8.370 8.370 7.394 0.976 RESID 94 (E): N 175.780 175.780 122.152 53.628 RESID 94 (E): CA 57.030 57.030 58.907 -1.877 RESID 94 (E): CB 29.460 29.460 29.636 -0.176 RESID 95 (Y): N 120.240 120.240 118.258 1.982 RESID 95 (Y): CA 55.290 55.290 58.391 -3.101 RESID 95 (Y): CB 37.730 37.730 36.215 1.515 RESID 95 (Y): H 7.830 7.830 8.117 -0.287 RESID 97 (T): CA 62.210 62.210 64.629 -2.419 RESID 97 (T): H 174.320 174.320 8.284 166.036 RESID 98 (Y): N 122.540 122.540 122.644 -0.104 RESID 98 (Y): C 175.000 175.000 174.711 0.289 RESID 98 (Y): CA 57.530 57.530 57.909 -0.379 RESID 98 (Y): CB 38.350 38.350 39.354 -1.004 RESID 98 (Y): H 8.040 8.040 7.840 0.200 RESID 101 (D): CA 54.020 54.020 56.950 -2.930 RESID 101 (D): CB 39.700 39.700 41.596 -1.896 RESID 101 (D): H 176.040 176.040 8.449 167.591 RESID 102 (T): N 117.650 117.650 107.740 9.910 RESID 102 (T): C 173.840 173.840 172.875 0.965 RESID 102 (T): CA 61.590 61.590 61.117 0.473 RESID 102 (T): CB 69.970 69.970 71.536 -1.566 RESID 102 (T): H 8.520 8.520 7.826 0.694 RESID 103 (S): N 119.470 119.470 117.623 1.847 RESID 103 (S): C 173.580 173.580 172.776 0.804 RESID 103 (S): CA 57.310 57.310 57.748 -0.438 RESID 103 (S): H 8.240 8.240 8.461 -0.221 RESID 104 (D): N 122.250 122.250 122.277 -0.027 RESID 104 (D): C 173.100 173.100 174.126 -1.026 RESID 104 (D): CA 53.600 53.600 53.801 -0.202 RESID 104 (D): CB 44.060 44.060 43.596 0.464 RESID 104 (D): H 8.270 8.270 8.093 0.177 RESID 105 (Y): N 116.040 116.040 121.278 -5.238 RESID 105 (Y): C 175.860 175.860 175.689 0.171 RESID 105 (Y): CA 55.550 55.550 56.572 -1.022 RESID 105 (Y): CB 41.630 41.630 41.151 0.479 RESID 105 (Y): H 8.560 8.560 8.445 0.115 RESID 106 (G): N 108.500 108.500 108.294 0.206 RESID 106 (G): C 172.030 172.030 171.703 0.327 RESID 106 (G): CA 44.490 44.490 44.202 0.288 RESID 106 (G): H 9.190 9.190 8.306 0.884 RESID 107 (F): N 121.420 121.420 119.224 2.196 RESID 107 (F): C 175.430 175.430 175.154 0.276 RESID 107 (F): CA 57.540 57.540 57.016 0.524 RESID 107 (F): CB 40.200 40.200 41.598 -1.398 RESID 107 (F): H 8.860 8.860 8.654 0.206 RESID 108 (S): N 123.250 123.250 118.366 4.884 RESID 108 (S): C 171.430 171.430 173.108 -1.678 RESID 108 (S): CA 56.100 56.100 57.336 -1.236 RESID 108 (S): CB 65.720 65.720 65.343 0.378 RESID 108 (S): H 8.110 8.110 8.486 -0.376 RESID 109 (Y): N 117.840 117.840 122.225 -4.385 RESID 109 (Y): C 173.560 173.560 175.083 -1.523 RESID 109 (Y): CA 55.320 55.320 56.230 -0.910 RESID 109 (Y): CB 39.560 39.560 42.470 -2.910 RESID 109 (Y): H 8.480 8.480 8.560 -0.080 RESID 110 (G): N 106.400 106.400 108.182 -1.782 RESID 110 (G): C 171.350 171.350 171.645 -0.295 RESID 110 (G): CA 46.160 46.160 44.018 2.142 RESID 110 (G): H 8.980 8.980 8.800 0.180 RESID 111 (A): N 119.140 119.140 121.843 -2.703 RESID 111 (A): C 174.640 174.640 174.972 -0.332 RESID 111 (A): CA 50.970 50.970 50.370 0.600 RESID 111 (A): CB 22.150 22.150 22.882 -0.732 RESID 111 (A): H 8.390 8.390 8.154 0.236 RESID 112 (G): N 106.070 106.070 106.512 -0.442 RESID 112 (G): C 169.770 169.770 171.549 -1.779 RESID 112 (G): CA 45.270 45.270 44.554 0.716 RESID 112 (G): H 7.820 7.820 7.457 0.363 RESID 113 (L): N 116.370 116.370 120.410 -4.040 RESID 113 (L): C 175.090 175.090 176.074 -0.984 RESID 113 (L): CA 52.690 52.690 53.902 -1.212 RESID 113 (L): CB 46.560 46.560 45.719 0.841 RESID 113 (L): H 8.930 8.930 8.379 0.551 RESID 114 (Q): N 115.860 115.860 118.664 -2.804 RESID 114 (Q): C 176.910 176.910 174.581 2.329 RESID 114 (Q): CA 53.730 53.730 54.656 -0.926 RESID 114 (Q): CB 33.290 33.290 33.332 -0.042 RESID 114 (Q): H 7.860 7.860 8.824 -0.964 RESID 115 (F): N 126.580 126.580 123.748 2.832 RESID 115 (F): C 175.740 175.740 173.306 2.434 RESID 115 (F): CA 55.200 55.200 57.222 -2.022 RESID 115 (F): CB 43.370 43.370 42.330 1.040 RESID 115 (F): H 9.750 9.750 8.550 1.200 RESID 116 (N): N 119.920 119.920 126.508 -6.588 RESID 116 (N): CA 51.200 51.200 50.943 0.257 RESID 116 (N): CB 40.650 40.650 41.151 -0.501 RESID 116 (N): H 9.450 9.450 8.304 1.146 RESID 117 (P): CA 63.700 63.700 61.634 2.066 RESID 118 (M): N 110.530 110.530 118.468 -7.938 RESID 118 (M): C 176.130 176.130 176.711 -0.581 RESID 118 (M): CA 53.980 53.980 57.002 -3.022 RESID 118 (M): CB 36.310 36.310 32.753 3.557 RESID 118 (M): H 7.310 7.310 8.105 -0.795 RESID 119 (E): N 120.320 120.320 115.666 4.654 RESID 119 (E): C 176.810 176.810 177.375 -0.565 RESID 119 (E): CA 59.600 59.600 57.450 2.150 RESID 119 (E): CB 29.150 29.150 28.763 0.387 RESID 119 (E): H 9.120 9.120 8.706 0.414 RESID 120 (N): N 112.490 112.490 117.323 -4.833 RESID 120 (N): C 174.080 174.080 176.392 -2.312 RESID 120 (N): CA 53.400 53.400 55.161 -1.761 RESID 120 (N): CB 38.830 38.830 38.163 0.667 RESID 120 (N): H 8.430 8.430 8.889 -0.459 RESID 121 (V): N 117.760 117.760 118.602 -0.842 RESID 121 (V): C 174.750 174.750 175.257 -0.507 RESID 121 (V): CA 60.690 60.690 62.129 -1.439 RESID 121 (V): CB 34.900 34.900 29.984 4.916 RESID 121 (V): H 7.500 7.500 7.217 0.283 RESID 122 (A): N 127.190 127.190 122.921 4.269 RESID 122 (A): C 175.140 175.140 175.396 -0.256 RESID 122 (A): CA 49.390 49.390 50.686 -1.296 RESID 122 (A): CB 22.820 22.820 21.741 1.079 RESID 122 (A): H 8.230 8.230 7.203 1.027 RESID 123 (L): N 120.270 120.270 122.309 -2.039 RESID 123 (L): C 174.310 174.310 175.409 -1.099 RESID 123 (L): CA 53.660 53.660 53.413 0.247 RESID 123 (L): CB 44.510 44.510 46.008 -1.498 RESID 123 (L): H 8.910 8.910 8.224 0.686 RESID 124 (D): N 127.350 127.350 120.329 7.021 RESID 124 (D): C 171.830 171.830 174.422 -2.592 RESID 124 (D): CA 53.820 53.820 52.427 1.393 RESID 124 (D): CB 47.490 47.490 45.105 2.385 RESID 124 (D): H 8.580 8.580 8.173 0.407 RESID 125 (F): N 123.390 123.390 122.779 0.611 RESID 125 (F): C 174.130 174.130 174.829 -0.699 RESID 125 (F): CA 55.660 55.660 56.546 -0.886 RESID 125 (F): CB 42.700 42.700 43.216 -0.516 RESID 125 (F): H 8.670 8.670 8.469 0.201 RESID 126 (S): N 118.680 118.680 117.087 1.593 RESID 126 (S): C 169.980 169.980 172.347 -2.367 RESID 126 (S): CA 58.120 58.120 57.090 1.030 RESID 126 (S): CB 66.950 66.950 66.526 0.424 RESID 126 (S): H 9.390 9.390 8.756 0.634 RESID 127 (Y): N 119.080 119.080 123.711 -4.631 RESID 127 (Y): C 174.390 174.390 173.394 0.996 RESID 127 (Y): CA 55.440 55.440 56.462 -1.022 RESID 127 (Y): CB 43.100 43.100 43.136 -0.036 RESID 127 (Y): H 8.610 8.610 8.843 -0.233 RESID 128 (E): N 130.070 130.070 125.638 4.432 RESID 128 (E): C 172.590 172.590 174.224 -1.634 RESID 128 (E): CA 54.130 54.130 54.165 -0.035 RESID 128 (E): CB 33.500 33.500 33.931 -0.431 RESID 128 (E): H 8.510 8.510 8.218 0.292 RESID 129 (Q): N 128.670 128.670 126.203 2.467 RESID 129 (Q): C 173.690 173.690 174.856 -1.166 RESID 129 (Q): CA 53.210 53.210 54.268 -1.058 RESID 129 (Q): CB 31.050 31.050 32.895 -1.845 RESID 129 (Q): H 9.330 9.330 8.985 0.345 RESID 130 (S): N 118.630 118.630 122.129 -3.499 RESID 130 (S): C 174.210 174.210 174.144 0.066 RESID 130 (S): CA 56.450 56.450 57.099 -0.649 RESID 130 (S): CB 66.260 66.260 65.761 0.499 RESID 130 (S): H 8.580 8.580 8.149 0.431 RESID 131 (R): N 126.850 126.850 123.419 3.431 RESID 131 (R): C 174.740 174.740 176.264 -1.524 RESID 131 (R): CA 55.340 55.340 55.743 -0.403 RESID 131 (R): CB 30.910 30.910 31.558 -0.648 RESID 131 (R): H 7.690 7.690 8.951 -1.261 RESID 132 (I): N 129.470 129.470 124.858 4.612 RESID 132 (I): C 175.500 175.500 175.377 0.123 RESID 132 (I): CA 58.890 58.890 61.193 -2.303 RESID 132 (I): CB 38.320 38.320 38.087 0.233 RESID 132 (I): H 8.730 8.730 8.624 0.106 RESID 133 (R): N 127.220 127.220 129.259 -2.039 RESID 133 (R): CA 58.110 58.110 54.696 3.414 RESID 133 (R): CB 27.320 27.320 30.541 -3.221 RESID 133 (R): H 9.400 9.400 8.311 1.089 RESID 134 (S): C 173.290 173.290 173.889 -0.599 RESID 134 (S): CA 58.490 58.490 59.986 -1.496 RESID 134 (S): CB 62.860 62.860 63.244 -0.384 RESID 135 (V): N 124.810 124.810 121.602 3.208 RESID 135 (V): C 174.650 174.650 173.691 0.959 RESID 135 (V): CA 61.870 61.870 61.229 0.641 RESID 135 (V): CB 32.060 32.060 34.185 -2.125 RESID 135 (V): H 8.270 8.270 7.292 0.978 RESID 136 (D): N 127.750 127.750 128.084 -0.334 RESID 136 (D): C 175.130 175.130 175.367 -0.237 RESID 136 (D): CA 54.220 54.220 53.128 1.092 RESID 136 (D): CB 41.750 41.750 43.892 -2.142 RESID 136 (D): H 8.010 8.010 8.498 -0.488 RESID 137 (V): N 124.520 124.520 124.799 -0.279 RESID 137 (V): C 174.690 174.690 175.178 -0.488 RESID 137 (V): CA 60.450 60.450 61.070 -0.620 RESID 137 (V): CB 32.800 32.800 32.929 -0.129 RESID 137 (V): H 8.720 8.720 7.801 0.919 RESID 138 (G): N 116.920 116.920 115.053 1.867 RESID 138 (G): C 172.930 172.930 173.054 -0.124 RESID 138 (G): CA 44.480 44.480 44.245 0.235 RESID 138 (G): H 8.240 8.240 8.514 -0.274 RESID 139 (T): N 125.070 125.070 122.171 2.899 RESID 139 (T): C 171.920 171.920 173.286 -1.366 RESID 139 (T): CA 60.890 60.890 61.145 -0.256 RESID 139 (T): CB 70.290 70.290 71.276 -0.986 RESID 139 (T): H 8.710 8.710 7.666 1.044 RESID 140 (W): N 125.840 125.840 126.056 -0.216 RESID 140 (W): C 175.070 175.070 173.463 1.607 RESID 140 (W): CA 55.130 55.130 54.649 0.481 RESID 140 (W): CB 32.100 32.100 32.086 0.014 RESID 140 (W): H 8.330 8.330 8.361 -0.031 RESID 141 (I): N 123.240 123.240 123.306 -0.066 RESID 141 (I): C 174.870 174.870 173.436 1.434 RESID 141 (I): CA 60.390 60.390 59.080 1.310 RESID 141 (I): CB 40.630 40.630 42.373 -1.744 RESID 141 (I): H 8.980 8.980 8.849 0.131 RESID 142 (A): N 127.680 127.680 128.678 -0.998 RESID 142 (A): C 175.700 175.700 175.665 0.035 RESID 142 (A): CA 50.530 50.530 50.041 0.489 RESID 142 (A): CB 22.210 22.210 22.599 -0.389 RESID 142 (A): H 8.350 8.350 8.320 0.030 RESID 143 (G): N 109.030 109.030 109.289 -0.259 RESID 143 (G): C 172.090 172.090 171.707 0.383 RESID 143 (G): CA 45.430 45.430 44.385 1.045 RESID 143 (G): H 9.520 9.520 8.227 1.293 RESID 144 (V): N 114.110 114.110 120.377 -6.267 RESID 144 (V): C 174.010 174.010 175.219 -1.209 RESID 144 (V): CA 58.270 58.270 60.637 -2.367 RESID 144 (V): CB 35.490 35.490 34.974 0.517 RESID 144 (V): H 8.750 8.750 8.471 0.279 RESID 145 (G): N 107.360 107.360 112.654 -5.294 RESID 145 (G): C 171.210 171.210 171.441 -0.231 RESID 145 (G): CA 46.770 46.770 43.709 3.061 RESID 145 (G): H 8.590 8.590 8.627 -0.037 RESID 146 (Y): N 121.960 121.960 120.281 1.679 RESID 146 (Y): C 172.440 172.440 173.367 -0.927 RESID 146 (Y): CA 55.250 55.250 56.169 -0.919 RESID 146 (Y): CB 44.270 44.270 42.782 1.488 RESID 146 (Y): H 8.370 8.370 8.326 0.044 RESID 147 (R): N 129.590 129.590 122.028 7.562 RESID 147 (R): C 173.850 173.850 173.855 -0.005 RESID 147 (R): CA 53.360 53.360 53.947 -0.587 RESID 147 (R): CB 32.420 32.420 33.812 -1.392 RESID 147 (R): H 7.690 7.690 7.069 0.621 N HA C CA CB H RESID 3 (S): 6.059 ----- -0.303 -0.563 0.384 0.290 RESID 4 (T): -2.865 ----- 1.578 0.179 -0.970 0.455 RESID 5 (V): 8.567 ----- 0.198 0.746 -0.925 0.106 RESID 6 (T): 1.007 ----- -0.726 -1.334 -0.916 0.889 RESID 7 (G): -3.207 ----- 0.178 0.548 ----- 0.349 RESID 8 (G): -3.284 ----- 1.436 1.305 ----- 0.952 RESID 9 (Y): 0.565 ----- -0.712 0.845 -1.254 0.216 RESID 10 (A): 0.569 ----- -0.356 -0.906 -0.437 -1.138 RESID 11 (Q): -1.885 ----- 1.173 0.152 -0.411 0.652 RESID 12 (S): 3.685 ----- -1.359 1.280 -1.346 0.608 RESID 13 (D): -2.589 ----- -1.060 -1.005 0.851 1.018 RESID 14 (A): 2.127 ----- -1.197 -2.086 -0.668 0.449 RESID 15 (Q): 0.591 ----- 0.057 2.323 -2.368 -0.129 RESID 16 (G): 3.192 ----- 0.546 -0.406 ----- 0.156 RESID 17 (Q): 0.612 ----- 0.760 -2.217 5.211 -0.764 RESID 18 (M): 4.587 ----- 1.131 1.700 -0.595 0.835 RESID 19 (N): -2.286 ----- -0.479 0.114 -0.674 -0.409 RESID 20 (K): -0.395 ----- 0.707 -1.330 -1.405 -0.216 RESID 21 (M): 3.322 ----- 0.120 0.200 -3.050 0.799 RESID 22 (G): 3.874 ----- 2.058 0.158 ----- 0.176 RESID 23 (G): 11.295 ----- 0.233 2.566 ----- 0.678 RESID 24 (F): 0.853 ----- -3.061 -1.593 1.345 0.647 RESID 25 (N): -1.532 ----- -1.746 -1.408 4.451 -0.043 RESID 26 (L): 0.560 ----- 0.761 -0.210 0.732 0.992 RESID 27 (K): -5.714 ----- -0.139 1.001 0.034 0.612 RESID 28 (Y): 0.526 ----- -2.169 -0.624 -0.225 -0.112 RESID 29 (R): 8.750 ----- -1.805 -0.803 -1.097 0.182 RESID 30 (Y): 3.572 ----- -0.024 -0.328 1.370 0.767 RESID 31 (E): 5.149 ----- -1.908 -1.426 1.864 -0.205 RESID 32 (E): -1.029 ----- 2.232 -0.694 -2.139 0.613 RESID 33 (D): 1.333 ----- 0.125 2.162 -1.660 0.205 RESID 34 (N): -1.714 ----- -1.923 -1.941 -0.160 -0.211 RESID 35 (S): -2.754 ----- ----- -4.105 1.762 -1.341 RESID 36 (P): ----- ----- ----- 1.187 -1.148 ----- RESID 37 (L): 0.274 ----- -1.285 -0.684 0.924 -0.488 RESID 38 (G): 8.397 ----- -0.825 0.205 ----- 0.923 RESID 39 (V): -9.021 ----- -3.667 -3.154 2.561 -0.372 RESID 40 (I): -1.794 ----- -3.581 -0.889 2.948 0.693 RESID 41 (G): -1.121 ----- -0.384 -0.832 ----- 0.373 RESID 42 (S): -2.001 ----- -0.991 0.006 -3.869 0.411 RESID 43 (F): 4.523 ----- -1.332 -0.306 -0.247 0.498 RESID 44 (T): 1.513 ----- -1.163 -0.818 -0.894 0.774 RESID 45 (Y): -2.564 ----- 0.170 -0.480 -1.645 -0.452 RESID 46 (T): -5.776 ----- -0.826 -2.143 0.591 0.770 RESID 47 (E): -11.871 ----- ----- -0.296 -1.141 -0.629 RESID 49 (S): ----- ----- ----- -0.713 0.070 165.314 RESID 50 (R): 2.391 ----- -0.468 -1.659 0.417 -0.086 RESID 51 (T): 1.512 ----- 0.932 2.044 ----- -0.107 RESID 52 (A): ----- ----- ----- -0.112 1.407 166.624 RESID 53 (S): -3.673 ----- 0.733 0.609 -2.316 0.024 RESID 54 (S): -3.342 ----- -1.975 -1.417 -0.334 -0.582 RESID 55 (G): 4.236 ----- ----- -0.499 ----- -0.112 RESID 56 (D): ----- ----- ----- -2.807 0.853 167.595 RESID 57 (Y): 4.070 ----- ----- 1.365 -2.316 0.652 RESID 59 (K): ----- ----- ----- -3.441 1.301 ----- RESID 60 (N): 10.582 ----- 1.401 0.707 -0.790 0.830 RESID 61 (Q): 2.921 ----- -1.519 0.239 1.381 0.122 RESID 62 (Y): 0.262 ----- -2.149 0.829 -2.428 0.283 RESID 63 (Y): -4.871 ----- 1.046 -1.347 -0.745 0.356 RESID 64 (G): -7.075 ----- 2.336 0.785 ----- 0.763 RESID 65 (I): 2.932 ----- -0.768 -0.201 -0.411 0.778 RESID 66 (T): -7.377 ----- -0.278 -1.894 1.814 0.409 RESID 67 (A): -5.456 ----- 1.098 0.890 -0.835 0.601 RESID 68 (G): -2.693 ----- ----- 1.172 ----- 0.694 RESID 69 (P): ----- ----- ----- -0.255 -0.227 ----- RESID 70 (A): -7.366 ----- -0.192 -1.732 -0.013 -0.904 RESID 71 (Y): 2.164 ----- -0.247 -1.206 -0.489 0.791 RESID 72 (R): 3.564 ----- -0.679 0.795 -1.171 0.621 RESID 73 (I): 3.666 ----- -0.079 1.955 -0.552 0.233 RESID 74 (N): -9.874 ----- -0.595 -3.135 -1.668 -0.749 RESID 75 (D): -4.818 ----- -2.397 3.078 -1.402 0.376 RESID 76 (W): -5.978 ----- 1.322 -0.741 3.589 -0.810 RESID 77 (A): 2.096 ----- -1.174 0.939 2.296 0.253 RESID 78 (S): -1.909 ----- -3.617 -1.523 0.818 0.413 RESID 79 (I): -0.586 ----- -1.192 -1.963 0.450 0.914 RESID 80 (Y): -6.248 ----- -0.638 0.818 -0.414 -0.031 RESID 81 (G): -3.408 ----- -1.602 -0.048 ----- -0.223 RESID 82 (V): -8.557 ----- 0.316 -1.598 -0.546 -0.238 RESID 83 (V): -2.987 ----- -0.409 -0.567 0.944 0.479 RESID 84 (G): -2.563 ----- -0.792 2.512 ----- 0.062 RESID 85 (V): 3.246 ----- -2.067 -1.003 1.576 0.813 RESID 86 (G): 0.428 ----- 0.228 -0.032 ----- 0.585 RESID 87 (Y): 1.493 ----- -1.015 0.196 0.821 0.937 RESID 88 (G): 2.144 ----- -1.805 0.397 ----- -0.679 RESID 89 (K): -1.816 ----- ----- 1.296 ----- 0.059 RESID 90 (F): ----- ----- 0.788 -2.445 -1.267 ----- RESID 91 (Q): -3.213 ----- ----- 0.397 -0.060 0.976 RESID 94 (E): 53.628 ----- ----- -1.877 -0.176 ----- RESID 95 (Y): 1.982 ----- ----- -3.101 1.515 -0.287 RESID 97 (T): ----- ----- ----- -2.419 ----- 166.036 RESID 98 (Y): -0.104 ----- 0.289 -0.379 -1.004 0.200 RESID 101 (D): ----- ----- ----- -2.930 -1.896 167.591 RESID 102 (T): 9.910 ----- 0.965 0.473 -1.566 0.694 RESID 103 (S): 1.847 ----- 0.804 -0.438 ----- -0.221 RESID 104 (D): -0.027 ----- -1.026 -0.202 0.464 0.177 RESID 105 (Y): -5.238 ----- 0.171 -1.022 0.479 0.115 RESID 106 (G): 0.206 ----- 0.327 0.288 ----- 0.884 RESID 107 (F): 2.196 ----- 0.276 0.524 -1.398 0.206 RESID 108 (S): 4.884 ----- -1.678 -1.236 0.378 -0.376 RESID 109 (Y): -4.385 ----- -1.523 -0.910 -2.910 -0.080 RESID 110 (G): -1.782 ----- -0.295 2.142 ----- 0.180 RESID 111 (A): -2.703 ----- -0.332 0.600 -0.732 0.236 RESID 112 (G): -0.442 ----- -1.779 0.716 ----- 0.363 RESID 113 (L): -4.040 ----- -0.984 -1.212 0.841 0.551 RESID 114 (Q): -2.804 ----- 2.329 -0.926 -0.042 -0.964 RESID 115 (F): 2.832 ----- 2.434 -2.022 1.040 1.200 RESID 116 (N): -6.588 ----- ----- 0.257 -0.501 1.146 RESID 117 (P): ----- ----- ----- 2.066 ----- ----- RESID 118 (M): -7.938 ----- -0.581 -3.022 3.557 -0.795 RESID 119 (E): 4.654 ----- -0.565 2.150 0.387 0.414 RESID 120 (N): -4.833 ----- -2.312 -1.761 0.667 -0.459 RESID 121 (V): -0.842 ----- -0.507 -1.439 4.916 0.283 RESID 122 (A): 4.269 ----- -0.256 -1.296 1.079 1.027 RESID 123 (L): -2.039 ----- -1.099 0.247 -1.498 0.686 RESID 124 (D): 7.021 ----- -2.592 1.393 2.385 0.407 RESID 125 (F): 0.611 ----- -0.699 -0.886 -0.516 0.201 RESID 126 (S): 1.593 ----- -2.367 1.030 0.424 0.634 RESID 127 (Y): -4.631 ----- 0.996 -1.022 -0.036 -0.233 RESID 128 (E): 4.432 ----- -1.634 -0.035 -0.431 0.292 RESID 129 (Q): 2.467 ----- -1.166 -1.058 -1.845 0.345 RESID 130 (S): -3.499 ----- 0.066 -0.649 0.499 0.431 RESID 131 (R): 3.431 ----- -1.524 -0.403 -0.648 -1.261 RESID 132 (I): 4.612 ----- 0.123 -2.303 0.233 0.106 RESID 133 (R): -2.039 ----- ----- 3.414 -3.221 1.089 RESID 134 (S): ----- ----- -0.599 -1.496 -0.384 ----- RESID 135 (V): 3.208 ----- 0.959 0.641 -2.125 0.978 RESID 136 (D): -0.334 ----- -0.237 1.092 -2.142 -0.488 RESID 137 (V): -0.279 ----- -0.488 -0.620 -0.129 0.919 RESID 138 (G): 1.867 ----- -0.124 0.235 ----- -0.274 RESID 139 (T): 2.899 ----- -1.366 -0.256 -0.986 1.044 RESID 140 (W): -0.216 ----- 1.607 0.481 0.014 -0.031 RESID 141 (I): -0.066 ----- 1.434 1.310 -1.744 0.131 RESID 142 (A): -0.998 ----- 0.035 0.489 -0.389 0.030 RESID 143 (G): -0.259 ----- 0.383 1.045 ----- 1.293 RESID 144 (V): -6.267 ----- -1.209 -2.367 0.517 0.279 RESID 145 (G): -5.294 ----- -0.231 3.061 ----- -0.037 RESID 146 (Y): 1.679 ----- -0.927 -0.919 1.488 0.044 RESID 147 (R): 7.562 ----- -0.005 -0.587 -1.392 0.621 DATA CS_STAT_INFO N RMS: 6.402 ppm Count: 128 Average Difference: -0.282 +/- 6.421 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 119 Average Difference: 0.423 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 139 Average Difference: 0.295 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 1.614 ppm Count: 114 Average Difference: 0.080 +/- 1.619 ppm DATA CS_STAT_INFO HN RMS: 32.437 ppm Count: 132 Average Difference: -6.547 +/- 31.890 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 113.744 0.536 RESID 2 (T): C 173.570 173.570 173.416 0.154 RESID 2 (T): CA 61.040 61.040 61.113 -0.073 RESID 2 (T): CB 71.930 71.930 70.436 1.494 RESID 2 (T): H 8.490 8.490 8.232 0.258 RESID 3 (S): N 122.430 122.430 119.754 2.676 RESID 3 (S): C 172.590 172.590 172.640 -0.050 RESID 3 (S): CA 56.760 56.760 57.788 -1.028 RESID 3 (S): CB 65.480 65.480 66.187 -0.707 RESID 3 (S): H 9.000 9.000 8.444 0.556 RESID 4 (T): N 117.240 117.240 117.377 -0.137 RESID 4 (T): C 174.640 174.640 172.848 1.792 RESID 4 (T): CA 61.390 61.390 61.660 -0.270 RESID 4 (T): CB 70.680 70.680 71.954 -1.274 RESID 4 (T): H 8.610 8.610 7.915 0.695 RESID 5 (V): N 129.440 129.440 126.808 2.632 RESID 5 (V): C 174.770 174.770 174.620 0.150 RESID 5 (V): CA 59.760 59.760 60.984 -1.224 RESID 5 (V): CB 33.490 33.490 33.505 -0.015 RESID 5 (V): H 8.750 8.750 8.069 0.681 RESID 6 (T): N 116.430 116.430 123.281 -6.851 RESID 6 (T): C 172.930 172.930 173.424 -0.494 RESID 6 (T): CA 58.590 58.590 60.769 -2.179 RESID 6 (T): CB 70.930 70.930 71.939 -1.009 RESID 6 (T): H 8.890 8.890 8.023 0.867 RESID 7 (G): N 105.590 105.590 110.624 -5.034 RESID 7 (G): C 172.430 172.430 171.770 0.660 RESID 7 (G): CA 44.320 44.320 43.632 0.688 RESID 7 (G): H 8.760 8.760 8.348 0.412 RESID 8 (G): N 106.530 106.530 109.061 -2.531 RESID 8 (G): C 173.030 173.030 171.515 1.515 RESID 8 (G): CA 45.930 45.930 44.598 1.332 RESID 8 (G): H 9.100 9.100 7.549 1.551 RESID 9 (Y): N 121.730 121.730 118.176 3.554 RESID 9 (Y): C 172.390 172.390 174.213 -1.823 RESID 9 (Y): CA 56.840 56.840 56.211 0.629 RESID 9 (Y): CB 41.080 41.080 42.594 -1.514 RESID 9 (Y): H 8.410 8.410 8.130 0.280 RESID 10 (A): N 128.460 128.460 123.050 5.410 RESID 10 (A): C 174.020 174.020 175.815 -1.795 RESID 10 (A): CA 48.210 48.210 49.575 -1.365 RESID 10 (A): CB 22.220 22.220 22.285 -0.066 RESID 10 (A): H 6.910 6.910 9.117 -2.207 RESID 11 (Q): N 118.830 118.830 122.349 -3.519 RESID 11 (Q): C 175.650 175.650 175.221 0.429 RESID 11 (Q): CA 53.830 53.830 54.231 -0.401 RESID 11 (Q): CB 32.060 32.060 33.062 -1.002 RESID 11 (Q): H 8.100 8.100 8.570 -0.470 RESID 12 (S): N 124.200 124.200 119.455 4.745 RESID 12 (S): C 172.710 172.710 173.949 -1.239 RESID 12 (S): CA 57.190 57.190 56.983 0.207 RESID 12 (S): CB 64.180 64.180 65.498 -1.318 RESID 12 (S): H 9.160 9.160 8.499 0.661 RESID 13 (D): N 124.950 124.950 124.321 0.629 RESID 13 (D): C 174.860 174.860 175.486 -0.626 RESID 13 (D): CA 52.960 52.960 54.425 -1.465 RESID 13 (D): CB 42.920 42.920 41.889 1.031 RESID 13 (D): H 9.070 9.070 8.234 0.836 RESID 14 (A): N 128.730 128.730 126.261 2.469 RESID 14 (A): C 176.230 176.230 176.939 -0.709 RESID 14 (A): CA 49.810 49.810 51.676 -1.866 RESID 14 (A): CB 19.500 19.500 20.564 -1.065 RESID 14 (A): H 8.560 8.560 8.116 0.444 RESID 15 (Q): N 122.750 122.750 121.664 1.086 RESID 15 (Q): C 176.660 176.660 176.256 0.404 RESID 15 (Q): CA 57.120 57.120 54.920 2.200 RESID 15 (Q): CB 28.160 28.160 30.244 -2.084 RESID 15 (Q): H 8.340 8.340 8.590 -0.250 RESID 16 (G): N 112.800 112.800 108.424 4.376 RESID 16 (G): C 174.400 174.400 173.969 0.431 RESID 16 (G): CA 45.180 45.180 45.429 -0.249 RESID 16 (G): H 8.650 8.650 8.325 0.325 RESID 17 (Q): N 119.300 119.300 118.106 1.194 RESID 17 (Q): C 175.720 175.720 174.998 0.722 RESID 17 (Q): CA 54.600 54.600 56.805 -2.205 RESID 17 (Q): CB 32.800 32.800 27.617 5.183 RESID 17 (Q): H 8.080 8.080 8.809 -0.729 RESID 18 (M): N 120.170 120.170 116.255 3.915 RESID 18 (M): C 175.400 175.400 174.617 0.783 RESID 18 (M): CA 55.980 55.980 54.084 1.896 RESID 18 (M): CB 35.590 35.590 35.993 -0.403 RESID 18 (M): H 8.370 8.370 7.672 0.698 RESID 19 (N): N 117.900 117.900 119.466 -1.566 RESID 19 (N): C 174.400 174.400 174.738 -0.338 RESID 19 (N): CA 52.300 52.300 52.256 0.044 RESID 19 (N): CB 39.400 39.400 40.071 -0.671 RESID 19 (N): H 7.990 7.990 8.427 -0.437 RESID 20 (K): N 120.800 120.800 121.756 -0.956 RESID 20 (K): C 176.410 176.410 175.731 0.679 RESID 20 (K): CA 55.700 55.700 56.826 -1.126 RESID 20 (K): CB 31.900 31.900 33.237 -1.337 RESID 20 (K): H 8.340 8.340 8.456 -0.116 RESID 21 (M): N 120.500 120.500 118.502 1.998 RESID 21 (M): C 175.270 175.270 175.669 -0.399 RESID 21 (M): CA 54.800 54.800 54.744 0.056 RESID 21 (M): CB 34.730 34.730 36.531 -1.801 RESID 21 (M): H 8.580 8.580 7.768 0.812 RESID 22 (G): N 111.280 111.280 108.565 2.715 RESID 22 (G): C 174.030 174.030 172.337 1.693 RESID 22 (G): CA 43.810 43.810 44.068 -0.258 RESID 22 (G): H 8.430 8.430 8.236 0.194 RESID 23 (G): N 120.170 120.170 110.460 9.710 RESID 23 (G): C 171.850 171.850 171.479 0.371 RESID 23 (G): CA 46.150 46.150 43.754 2.396 RESID 23 (G): H 8.180 8.180 8.336 -0.156 RESID 24 (F): N 121.370 121.370 122.721 -1.351 RESID 24 (F): C 171.570 171.570 173.225 -1.655 RESID 24 (F): CA 54.730 54.730 55.412 -0.682 RESID 24 (F): CB 43.510 43.510 42.925 0.585 RESID 24 (F): H 9.230 9.230 7.963 1.267 RESID 25 (N): N 118.950 118.950 122.957 -4.007 RESID 25 (N): C 172.080 172.080 173.293 -1.213 RESID 25 (N): CA 50.870 50.870 51.402 -0.532 RESID 25 (N): CB 46.450 46.450 41.575 4.875 RESID 25 (N): H 8.520 8.520 7.610 0.910 RESID 26 (L): N 126.150 126.150 121.084 5.066 RESID 26 (L): C 175.620 175.620 175.917 -0.297 RESID 26 (L): CA 53.490 53.490 53.553 -0.063 RESID 26 (L): CB 46.630 46.630 45.511 1.119 RESID 26 (L): H 9.340 9.340 8.313 1.027 RESID 27 (K): N 117.980 117.980 119.837 -1.857 RESID 27 (K): C 175.120 175.120 175.155 -0.035 RESID 27 (K): CA 55.190 55.190 54.518 0.672 RESID 27 (K): CB 36.570 36.570 36.374 0.195 RESID 27 (K): H 8.850 8.850 8.114 0.736 RESID 28 (Y): N 120.820 120.820 121.221 -0.401 RESID 28 (Y): C 172.480 172.480 175.094 -2.614 RESID 28 (Y): CA 56.280 56.280 56.136 0.144 RESID 28 (Y): CB 41.900 41.900 41.370 0.530 RESID 28 (Y): H 8.430 8.430 8.610 -0.180 RESID 29 (R): N 129.660 129.660 120.852 8.808 RESID 29 (R): C 172.780 172.780 174.614 -1.834 RESID 29 (R): CA 53.000 53.000 54.099 -1.099 RESID 29 (R): CB 34.010 34.010 34.837 -0.827 RESID 29 (R): H 8.670 8.670 7.974 0.696 RESID 30 (Y): N 127.210 127.210 120.907 6.303 RESID 30 (Y): C 175.000 175.000 174.977 0.023 RESID 30 (Y): CA 56.830 56.830 56.904 -0.074 RESID 30 (Y): CB 42.140 42.140 40.662 1.478 RESID 30 (Y): H 8.930 8.930 8.154 0.776 RESID 31 (E): N 128.090 128.090 122.473 5.617 RESID 31 (E): C 174.250 174.250 175.954 -1.704 RESID 31 (E): CA 54.630 54.630 55.578 -0.947 RESID 31 (E): CB 32.490 32.490 30.200 2.290 RESID 31 (E): H 8.170 8.170 8.603 -0.433 RESID 32 (E): N 122.610 122.610 124.137 -1.527 RESID 32 (E): C 176.920 176.920 175.300 1.620 RESID 32 (E): CA 54.570 54.570 54.876 -0.306 RESID 32 (E): CB 30.770 30.770 32.325 -1.555 RESID 32 (E): H 9.120 9.120 8.575 0.545 RESID 33 (D): N 121.920 121.920 120.811 1.109 RESID 33 (D): C 176.990 176.990 176.359 0.631 RESID 33 (D): CA 55.870 55.870 53.887 1.983 RESID 33 (D): CB 40.270 40.270 41.765 -1.495 RESID 33 (D): H 8.600 8.600 8.427 0.173 RESID 34 (N): N 115.300 115.300 117.268 -1.968 RESID 34 (N): C 174.280 174.280 175.830 -1.550 RESID 34 (N): CA 53.360 53.360 55.122 -1.762 RESID 34 (N): CB 37.950 37.950 38.627 -0.677 RESID 34 (N): H 8.420 8.420 8.519 -0.099 RESID 35 (S): N 112.970 112.970 113.174 -0.204 RESID 35 (S): CA 54.260 54.260 58.681 -4.420 RESID 35 (S): CB 64.920 64.920 63.331 1.589 RESID 35 (S): H 7.270 7.270 7.966 -0.696 RESID 36 (P): CA 63.360 63.360 62.290 1.070 RESID 36 (P): CB 31.470 31.470 32.701 -1.231 RESID 37 (L): N 123.000 123.000 122.793 0.207 RESID 37 (L): C 176.300 176.300 177.667 -1.367 RESID 37 (L): CA 53.840 53.840 54.406 -0.566 RESID 37 (L): CB 43.690 43.690 43.154 0.536 RESID 37 (L): H 7.910 7.910 8.503 -0.593 RESID 38 (G): N 117.320 117.320 109.883 7.437 RESID 38 (G): C 172.340 172.340 173.254 -0.914 RESID 38 (G): CA 44.430 44.430 44.244 0.186 RESID 38 (G): H 9.110 9.110 8.190 0.920 RESID 39 (V): N 116.550 116.550 125.238 -8.688 RESID 39 (V): C 171.720 171.720 175.112 -3.392 RESID 39 (V): CA 59.000 59.000 61.723 -2.723 RESID 39 (V): CB 35.610 35.610 33.184 2.426 RESID 39 (V): H 7.980 7.980 8.589 -0.609 RESID 40 (I): N 125.640 125.640 127.748 -2.108 RESID 40 (I): C 171.600 171.600 174.108 -2.508 RESID 40 (I): CA 58.540 58.540 58.372 0.168 RESID 40 (I): CB 44.130 44.130 42.048 2.082 RESID 40 (I): H 9.160 9.160 8.393 0.767 RESID 41 (G): N 111.830 111.830 114.186 -2.356 RESID 41 (G): C 172.000 172.000 171.898 0.102 RESID 41 (G): CA 43.150 43.150 44.436 -1.286 RESID 41 (G): H 8.930 8.930 8.387 0.542 RESID 42 (S): N 116.940 116.940 117.846 -0.906 RESID 42 (S): C 172.100 172.100 172.780 -0.680 RESID 42 (S): CA 56.220 56.220 56.328 -0.108 RESID 42 (S): CB 62.920 62.920 66.826 -3.906 RESID 42 (S): H 9.190 9.190 8.554 0.636 RESID 43 (F): N 129.230 129.230 124.247 4.983 RESID 43 (F): C 172.920 172.920 174.101 -1.181 RESID 43 (F): CA 55.960 55.960 56.327 -0.367 RESID 43 (F): CB 42.430 42.430 43.219 -0.789 RESID 43 (F): H 9.300 9.300 8.603 0.697 RESID 44 (T): N 126.530 126.530 119.965 6.565 RESID 44 (T): C 171.340 171.340 172.760 -1.420 RESID 44 (T): CA 60.410 60.410 59.592 0.818 RESID 44 (T): CB 70.220 70.220 71.786 -1.566 RESID 44 (T): H 8.820 8.820 8.192 0.628 RESID 45 (Y): N 125.840 125.840 121.093 4.747 RESID 45 (Y): C 174.000 174.000 174.007 -0.007 RESID 45 (Y): CA 55.670 55.670 55.110 0.560 RESID 45 (Y): CB 41.000 41.000 40.765 0.235 RESID 45 (Y): H 8.210 8.210 8.116 0.094 RESID 46 (T): N 117.670 117.670 120.559 -2.889 RESID 46 (T): C 171.910 171.910 174.015 -2.105 RESID 46 (T): CA 58.720 58.720 61.001 -2.281 RESID 46 (T): CB 71.710 71.710 70.882 0.828 RESID 46 (T): H 8.550 8.550 8.170 0.380 RESID 47 (E): N 112.160 112.160 122.851 -10.691 RESID 47 (E): CA 54.580 54.580 55.007 -0.426 RESID 47 (E): CB 32.670 32.670 34.003 -1.333 RESID 47 (E): H 8.170 8.170 8.955 -0.785 RESID 49 (S): CA 58.210 58.210 57.639 0.571 RESID 49 (S): CB 64.070 64.070 64.822 -0.752 RESID 49 (S): H 174.130 174.130 8.398 165.732 RESID 50 (R): N 124.000 124.000 123.596 0.404 RESID 50 (R): C 176.270 176.270 175.177 1.093 RESID 50 (R): CA 55.960 55.960 55.540 0.420 RESID 50 (R): CB 30.980 30.980 32.243 -1.263 RESID 50 (R): H 8.600 8.600 8.419 0.181 RESID 51 (T): N 115.720 115.720 115.974 -0.254 RESID 51 (T): C 174.400 174.400 174.692 -0.292 RESID 51 (T): CA 61.820 61.820 61.621 0.199 RESID 51 (T): H 8.240 8.240 8.130 0.110 RESID 52 (A): CA 52.000 52.000 53.326 -1.326 RESID 52 (A): CB 18.800 18.800 19.022 -0.222 RESID 52 (A): H 175.230 175.230 8.350 166.880 RESID 53 (S): N 113.990 113.990 116.891 -2.901 RESID 53 (S): C 175.360 175.360 175.772 -0.412 RESID 53 (S): CA 58.350 58.350 57.398 0.952 RESID 53 (S): CB 62.930 62.930 64.190 -1.260 RESID 53 (S): H 8.000 8.000 7.938 0.062 RESID 54 (S): N 113.510 113.510 117.962 -4.452 RESID 54 (S): C 173.880 173.880 175.696 -1.816 RESID 54 (S): CA 58.500 58.500 59.554 -1.054 RESID 54 (S): CB 62.960 62.960 63.094 -0.134 RESID 54 (S): H 8.050 8.050 8.656 -0.606 RESID 55 (G): N 112.640 112.640 107.521 5.119 RESID 55 (G): CA 44.200 44.200 44.877 -0.677 RESID 55 (G): H 8.140 8.140 7.772 0.368 RESID 56 (D): CA 54.100 54.100 54.884 -0.784 RESID 56 (D): CB 41.000 41.000 38.213 2.787 RESID 56 (D): H 175.600 175.600 7.772 167.828 RESID 57 (Y): N 121.140 121.140 115.435 5.705 RESID 57 (Y): CA 57.280 57.280 58.905 -1.625 RESID 57 (Y): CB 38.400 38.400 39.360 -0.960 RESID 57 (Y): H 8.150 8.150 8.222 -0.072 RESID 59 (K): CA 55.410 55.410 55.550 -0.140 RESID 59 (K): CB 34.220 34.220 33.398 0.823 RESID 60 (N): N 122.740 122.740 122.369 0.371 RESID 60 (N): C 175.260 175.260 173.849 1.411 RESID 60 (N): CA 52.200 52.200 51.813 0.387 RESID 60 (N): CB 40.230 40.230 43.033 -2.803 RESID 60 (N): H 8.360 8.360 8.554 -0.194 RESID 61 (Q): N 120.450 120.450 119.091 1.359 RESID 61 (Q): C 172.500 172.500 173.453 -0.953 RESID 61 (Q): CA 54.740 54.740 54.187 0.553 RESID 61 (Q): CB 34.840 34.840 32.588 2.252 RESID 61 (Q): H 8.530 8.530 8.431 0.099 RESID 62 (Y): N 123.620 123.620 123.696 -0.076 RESID 62 (Y): C 171.430 171.430 173.165 -1.735 RESID 62 (Y): CA 56.840 56.840 56.093 0.747 RESID 62 (Y): CB 39.930 39.930 42.268 -2.338 RESID 62 (Y): H 8.610 8.610 8.291 0.319 RESID 63 (Y): N 123.920 123.920 123.713 0.207 RESID 63 (Y): C 174.280 174.280 174.121 0.159 RESID 63 (Y): CA 54.580 54.580 55.435 -0.855 RESID 63 (Y): CB 41.320 41.320 41.478 -0.158 RESID 63 (Y): H 8.400 8.400 7.823 0.577 RESID 64 (G): N 107.510 107.510 110.152 -2.642 RESID 64 (G): C 174.090 174.090 171.544 2.546 RESID 64 (G): CA 44.570 44.570 43.625 0.945 RESID 64 (G): H 8.760 8.760 8.318 0.442 RESID 65 (I): N 128.470 128.470 126.385 2.085 RESID 65 (I): C 174.350 174.350 173.938 0.412 RESID 65 (I): CA 59.960 59.960 58.693 1.267 RESID 65 (I): CB 39.740 39.740 42.124 -2.384 RESID 65 (I): H 8.900 8.900 8.106 0.794 RESID 66 (T): N 115.890 115.890 120.531 -4.641 RESID 66 (T): C 172.600 172.600 173.125 -0.525 RESID 66 (T): CA 58.670 58.670 59.419 -0.749 RESID 66 (T): CB 73.100 73.100 71.921 1.179 RESID 66 (T): H 8.900 8.900 8.368 0.532 RESID 67 (A): N 119.730 119.730 123.183 -3.453 RESID 67 (A): C 176.670 176.670 175.489 1.181 RESID 67 (A): CA 51.500 51.500 50.641 0.859 RESID 67 (A): CB 22.060 22.060 22.763 -0.703 RESID 67 (A): H 9.370 9.370 8.522 0.848 RESID 68 (G): N 104.240 104.240 106.643 -2.403 RESID 68 (G): CA 45.920 45.920 44.681 1.239 RESID 68 (G): H 8.900 8.900 8.177 0.723 RESID 69 (P): CA 61.040 61.040 61.255 -0.215 RESID 69 (P): CB 32.690 32.690 33.025 -0.335 RESID 70 (A): N 120.220 120.220 127.186 -6.966 RESID 70 (A): C 175.590 175.590 176.058 -0.468 RESID 70 (A): CA 49.490 49.490 51.194 -1.704 RESID 70 (A): CB 20.980 20.980 21.019 -0.039 RESID 70 (A): H 7.870 7.870 8.946 -1.076 RESID 71 (Y): N 126.080 126.080 125.357 0.723 RESID 71 (Y): C 174.090 174.090 174.300 -0.210 RESID 71 (Y): CA 56.120 56.120 57.022 -0.902 RESID 71 (Y): CB 41.920 41.920 42.528 -0.608 RESID 71 (Y): H 9.780 9.780 8.789 0.991 RESID 72 (R): N 131.410 131.410 129.113 2.297 RESID 72 (R): C 174.160 174.160 174.803 -0.643 RESID 72 (R): CA 56.020 56.020 54.621 1.399 RESID 72 (R): CB 29.620 29.620 30.623 -1.003 RESID 72 (R): H 8.770 8.770 8.092 0.678 RESID 73 (I): N 129.550 129.550 127.504 2.046 RESID 73 (I): C 175.730 175.730 176.551 -0.821 RESID 73 (I): CA 62.950 62.950 60.678 2.272 RESID 73 (I): CB 38.510 38.510 39.237 -0.727 RESID 73 (I): H 8.400 8.400 7.817 0.583 RESID 74 (N): N 114.870 114.870 125.292 -10.422 RESID 74 (N): C 174.860 174.860 174.786 0.074 RESID 74 (N): CA 51.830 51.830 54.935 -3.105 RESID 74 (N): CB 36.840 36.840 38.239 -1.399 RESID 74 (N): H 7.920 7.920 8.675 -0.755 RESID 75 (D): N 113.980 113.980 119.886 -5.906 RESID 75 (D): C 175.820 175.820 176.628 -0.808 RESID 75 (D): CA 56.920 56.920 53.378 3.542 RESID 75 (D): CB 40.230 40.230 40.952 -0.722 RESID 75 (D): H 8.320 8.320 8.228 0.092 RESID 76 (W): N 113.600 113.600 120.196 -6.596 RESID 76 (W): C 176.310 176.310 175.830 0.480 RESID 76 (W): CA 55.410 55.410 57.125 -1.715 RESID 76 (W): CB 31.160 31.160 28.335 2.825 RESID 76 (W): H 7.970 7.970 8.381 -0.411 RESID 77 (A): N 125.520 125.520 121.695 3.825 RESID 77 (A): C 175.620 175.620 177.153 -1.533 RESID 77 (A): CA 52.070 52.070 51.036 1.034 RESID 77 (A): CB 21.140 21.140 19.689 1.451 RESID 77 (A): H 7.740 7.740 7.534 0.206 RESID 78 (S): N 114.140 114.140 116.061 -1.921 RESID 78 (S): C 170.060 170.060 173.556 -3.496 RESID 78 (S): CA 57.250 57.250 59.075 -1.825 RESID 78 (S): CB 65.320 65.320 64.103 1.218 RESID 78 (S): H 8.100 8.100 7.637 0.463 RESID 79 (I): N 120.650 120.650 123.447 -2.797 RESID 79 (I): C 172.470 172.470 174.731 -2.261 RESID 79 (I): CA 58.450 58.450 59.896 -1.446 RESID 79 (I): CB 42.100 42.100 40.559 1.541 RESID 79 (I): H 8.960 8.960 7.909 1.051 RESID 80 (Y): N 120.580 120.580 125.648 -5.068 RESID 80 (Y): C 173.000 173.000 175.562 -2.562 RESID 80 (Y): CA 55.980 55.980 56.017 -0.037 RESID 80 (Y): CB 41.030 41.030 40.893 0.137 RESID 80 (Y): H 8.360 8.360 8.547 -0.187 RESID 81 (G): N 106.140 106.140 109.752 -3.612 RESID 81 (G): C 170.920 170.920 172.155 -1.235 RESID 81 (G): CA 44.000 44.000 43.861 0.139 RESID 81 (G): H 8.050 8.050 8.406 -0.356 RESID 82 (V): N 111.380 111.380 118.348 -6.968 RESID 82 (V): C 174.370 174.370 173.346 1.024 RESID 82 (V): CA 58.180 58.180 59.266 -1.086 RESID 82 (V): CB 35.440 35.440 35.244 0.196 RESID 82 (V): H 8.490 8.490 8.162 0.328 RESID 83 (V): N 113.660 113.660 120.469 -6.809 RESID 83 (V): C 174.680 174.680 175.059 -0.379 RESID 83 (V): CA 59.090 59.090 60.224 -1.134 RESID 83 (V): CB 36.020 36.020 34.930 1.090 RESID 83 (V): H 8.970 8.970 8.257 0.713 RESID 84 (G): N 108.310 108.310 112.619 -4.309 RESID 84 (G): C 171.440 171.440 171.318 0.122 RESID 84 (G): CA 46.770 46.770 44.176 2.594 RESID 84 (G): H 8.480 8.480 8.378 0.102 RESID 85 (V): N 122.520 122.520 120.131 2.389 RESID 85 (V): C 172.560 172.560 174.247 -1.687 RESID 85 (V): CA 59.170 59.170 59.485 -0.315 RESID 85 (V): CB 35.810 35.810 35.658 0.152 RESID 85 (V): H 8.920 8.920 8.052 0.868 RESID 86 (G): N 113.360 113.360 116.811 -3.451 RESID 86 (G): C 172.210 172.210 171.996 0.214 RESID 86 (G): CA 43.280 43.280 43.814 -0.534 RESID 86 (G): H 8.880 8.880 8.460 0.420 RESID 87 (Y): N 123.830 123.830 120.928 2.902 RESID 87 (Y): C 174.030 174.030 173.327 0.703 RESID 87 (Y): CA 55.930 55.930 55.066 0.864 RESID 87 (Y): CB 42.030 42.030 41.576 0.454 RESID 87 (Y): H 9.310 9.310 8.069 1.241 RESID 88 (G): N 112.300 112.300 107.110 5.190 RESID 88 (G): C 170.620 170.620 172.283 -1.663 RESID 88 (G): CA 44.400 44.400 43.802 0.598 RESID 88 (G): H 8.000 8.000 8.717 -0.717 RESID 89 (K): N 122.410 122.410 121.064 1.346 RESID 89 (K): CA 54.480 54.480 54.670 -0.190 RESID 89 (K): H 8.230 8.230 8.650 -0.420 RESID 90 (F): C 175.190 175.190 174.714 0.476 RESID 90 (F): CA 55.030 55.030 56.849 -1.819 RESID 90 (F): CB 40.510 40.510 41.410 -0.900 RESID 91 (Q): N 122.380 122.380 128.562 -6.182 RESID 91 (Q): CA 55.330 55.330 54.773 0.557 RESID 91 (Q): CB 29.700 29.700 30.832 -1.132 RESID 91 (Q): H 8.370 8.370 7.825 0.545 RESID 94 (E): N 175.780 175.780 123.129 52.651 RESID 94 (E): CA 57.030 57.030 57.370 -0.340 RESID 94 (E): CB 29.460 29.460 29.170 0.290 RESID 95 (Y): N 120.240 120.240 118.037 2.203 RESID 95 (Y): CA 55.290 55.290 55.266 0.024 RESID 95 (Y): CB 37.730 37.730 39.996 -2.266 RESID 95 (Y): H 7.830 7.830 7.893 -0.063 RESID 97 (T): CA 62.210 62.210 64.486 -2.276 RESID 97 (T): H 174.320 174.320 8.419 165.901 RESID 98 (Y): N 122.540 122.540 121.346 1.194 RESID 98 (Y): C 175.000 175.000 177.531 -2.531 RESID 98 (Y): CA 57.530 57.530 59.766 -2.236 RESID 98 (Y): CB 38.350 38.350 37.912 0.438 RESID 98 (Y): H 8.040 8.040 8.180 -0.140 RESID 101 (D): CA 54.020 54.020 53.881 0.139 RESID 101 (D): CB 39.700 39.700 41.768 -2.068 RESID 101 (D): H 176.040 176.040 8.008 168.032 RESID 102 (T): N 117.650 117.650 114.152 3.498 RESID 102 (T): C 173.840 173.840 173.695 0.145 RESID 102 (T): CA 61.590 61.590 62.175 -0.585 RESID 102 (T): CB 69.970 69.970 71.564 -1.595 RESID 102 (T): H 8.520 8.520 8.467 0.053 RESID 103 (S): N 119.470 119.470 119.338 0.132 RESID 103 (S): C 173.580 173.580 172.925 0.655 RESID 103 (S): CA 57.310 57.310 56.908 0.402 RESID 103 (S): H 8.240 8.240 8.501 -0.261 RESID 104 (D): N 122.250 122.250 118.794 3.456 RESID 104 (D): C 173.100 173.100 173.918 -0.818 RESID 104 (D): CA 53.600 53.600 54.294 -0.694 RESID 104 (D): CB 44.060 44.060 43.680 0.380 RESID 104 (D): H 8.270 8.270 8.527 -0.257 RESID 105 (Y): N 116.040 116.040 116.553 -0.513 RESID 105 (Y): C 175.860 175.860 174.542 1.318 RESID 105 (Y): CA 55.550 55.550 56.124 -0.574 RESID 105 (Y): CB 41.630 41.630 41.520 0.110 RESID 105 (Y): H 8.560 8.560 8.308 0.252 RESID 106 (G): N 108.500 108.500 107.999 0.501 RESID 106 (G): C 172.030 172.030 172.103 -0.073 RESID 106 (G): CA 44.490 44.490 44.141 0.349 RESID 106 (G): H 9.190 9.190 8.997 0.193 RESID 107 (F): N 121.420 121.420 121.378 0.042 RESID 107 (F): C 175.430 175.430 174.322 1.108 RESID 107 (F): CA 57.540 57.540 56.995 0.545 RESID 107 (F): CB 40.200 40.200 40.624 -0.424 RESID 107 (F): H 8.860 8.860 8.792 0.068 RESID 108 (S): N 123.250 123.250 124.008 -0.758 RESID 108 (S): C 171.430 171.430 172.333 -0.903 RESID 108 (S): CA 56.100 56.100 56.744 -0.644 RESID 108 (S): CB 65.720 65.720 65.399 0.321 RESID 108 (S): H 8.110 8.110 8.252 -0.142 RESID 109 (Y): N 117.840 117.840 125.796 -7.956 RESID 109 (Y): C 173.560 173.560 173.594 -0.034 RESID 109 (Y): CA 55.320 55.320 56.251 -0.931 RESID 109 (Y): CB 39.560 39.560 43.045 -3.485 RESID 109 (Y): H 8.480 8.480 8.348 0.132 RESID 110 (G): N 106.400 106.400 110.725 -4.325 RESID 110 (G): C 171.350 171.350 171.198 0.152 RESID 110 (G): CA 46.160 46.160 44.073 2.087 RESID 110 (G): H 8.980 8.980 7.799 1.181 RESID 111 (A): N 119.140 119.140 121.153 -2.013 RESID 111 (A): C 174.640 174.640 175.248 -0.608 RESID 111 (A): CA 50.970 50.970 50.623 0.346 RESID 111 (A): CB 22.150 22.150 22.955 -0.805 RESID 111 (A): H 8.390 8.390 8.107 0.283 RESID 112 (G): N 106.070 106.070 107.114 -1.044 RESID 112 (G): C 169.770 169.770 171.957 -2.187 RESID 112 (G): CA 45.270 45.270 44.848 0.422 RESID 112 (G): H 7.820 7.820 8.383 -0.563 RESID 113 (L): N 116.370 116.370 119.514 -3.144 RESID 113 (L): C 175.090 175.090 175.568 -0.478 RESID 113 (L): CA 52.690 52.690 52.796 -0.106 RESID 113 (L): CB 46.560 46.560 46.109 0.451 RESID 113 (L): H 8.930 8.930 8.518 0.412 RESID 114 (Q): N 115.860 115.860 120.655 -4.795 RESID 114 (Q): C 176.910 176.910 174.563 2.347 RESID 114 (Q): CA 53.730 53.730 54.465 -0.736 RESID 114 (Q): CB 33.290 33.290 31.744 1.546 RESID 114 (Q): H 7.860 7.860 8.340 -0.480 RESID 115 (F): N 126.580 126.580 127.350 -0.770 RESID 115 (F): C 175.740 175.740 172.368 3.372 RESID 115 (F): CA 55.200 55.200 56.558 -1.358 RESID 115 (F): CB 43.370 43.370 42.307 1.063 RESID 115 (F): H 9.750 9.750 8.711 1.039 RESID 116 (N): N 119.920 119.920 123.644 -3.724 RESID 116 (N): CA 51.200 51.200 50.713 0.487 RESID 116 (N): CB 40.650 40.650 40.020 0.630 RESID 116 (N): H 9.450 9.450 7.805 1.645 RESID 117 (P): CA 63.700 63.700 61.590 2.110 RESID 118 (M): N 110.530 110.530 117.964 -7.434 RESID 118 (M): C 176.130 176.130 177.167 -1.037 RESID 118 (M): CA 53.980 53.980 57.276 -3.296 RESID 118 (M): CB 36.310 36.310 32.926 3.384 RESID 118 (M): H 7.310 7.310 8.074 -0.764 RESID 119 (E): N 120.320 120.320 116.597 3.723 RESID 119 (E): C 176.810 176.810 176.923 -0.113 RESID 119 (E): CA 59.600 59.600 57.835 1.765 RESID 119 (E): CB 29.150 29.150 29.006 0.144 RESID 119 (E): H 9.120 9.120 8.847 0.273 RESID 120 (N): N 112.490 112.490 117.652 -5.162 RESID 120 (N): C 174.080 174.080 176.315 -2.235 RESID 120 (N): CA 53.400 53.400 55.083 -1.683 RESID 120 (N): CB 38.830 38.830 38.248 0.582 RESID 120 (N): H 8.430 8.430 8.683 -0.253 RESID 121 (V): N 117.760 117.760 118.589 -0.829 RESID 121 (V): C 174.750 174.750 175.025 -0.275 RESID 121 (V): CA 60.690 60.690 62.787 -2.097 RESID 121 (V): CB 34.900 34.900 30.540 4.360 RESID 121 (V): H 7.500 7.500 7.232 0.268 RESID 122 (A): N 127.190 127.190 122.993 4.197 RESID 122 (A): C 175.140 175.140 175.454 -0.314 RESID 122 (A): CA 49.390 49.390 50.710 -1.320 RESID 122 (A): CB 22.820 22.820 21.965 0.855 RESID 122 (A): H 8.230 8.230 7.370 0.860 RESID 123 (L): N 120.270 120.270 122.469 -2.199 RESID 123 (L): C 174.310 174.310 175.622 -1.312 RESID 123 (L): CA 53.660 53.660 53.355 0.305 RESID 123 (L): CB 44.510 44.510 46.076 -1.566 RESID 123 (L): H 8.910 8.910 8.737 0.173 RESID 124 (D): N 127.350 127.350 121.921 5.429 RESID 124 (D): C 171.830 171.830 174.442 -2.612 RESID 124 (D): CA 53.820 53.820 53.072 0.748 RESID 124 (D): CB 47.490 47.490 44.800 2.689 RESID 124 (D): H 8.580 8.580 8.461 0.119 RESID 125 (F): N 123.390 123.390 127.439 -4.049 RESID 125 (F): C 174.130 174.130 173.538 0.592 RESID 125 (F): CA 55.660 55.660 56.273 -0.613 RESID 125 (F): CB 42.700 42.700 43.056 -0.356 RESID 125 (F): H 8.670 8.670 8.320 0.350 RESID 126 (S): N 118.680 118.680 121.892 -3.212 RESID 126 (S): C 169.980 169.980 171.991 -2.011 RESID 126 (S): CA 58.120 58.120 57.227 0.893 RESID 126 (S): CB 66.950 66.950 66.803 0.147 RESID 126 (S): H 9.390 9.390 8.187 1.203 RESID 127 (Y): N 119.080 119.080 122.973 -3.893 RESID 127 (Y): C 174.390 174.390 173.709 0.681 RESID 127 (Y): CA 55.440 55.440 55.633 -0.193 RESID 127 (Y): CB 43.100 43.100 42.096 1.004 RESID 127 (Y): H 8.610 8.610 8.658 -0.048 RESID 128 (E): N 130.070 130.070 124.178 5.892 RESID 128 (E): C 172.590 172.590 174.746 -2.156 RESID 128 (E): CA 54.130 54.130 53.924 0.206 RESID 128 (E): CB 33.500 33.500 33.711 -0.211 RESID 128 (E): H 8.510 8.510 7.915 0.595 RESID 129 (Q): N 128.670 128.670 120.660 8.010 RESID 129 (Q): C 173.690 173.690 174.660 -0.970 RESID 129 (Q): CA 53.210 53.210 53.858 -0.647 RESID 129 (Q): CB 31.050 31.050 32.996 -1.946 RESID 129 (Q): H 9.330 9.330 8.597 0.733 RESID 130 (S): N 118.630 118.630 117.662 0.968 RESID 130 (S): C 174.210 174.210 174.232 -0.022 RESID 130 (S): CA 56.450 56.450 56.289 0.161 RESID 130 (S): CB 66.260 66.260 64.802 1.458 RESID 130 (S): H 8.580 8.580 7.969 0.611 RESID 131 (R): N 126.850 126.850 125.100 1.750 RESID 131 (R): C 174.740 174.740 176.358 -1.618 RESID 131 (R): CA 55.340 55.340 55.561 -0.221 RESID 131 (R): CB 30.910 30.910 31.510 -0.600 RESID 131 (R): H 7.690 7.690 8.746 -1.056 RESID 132 (I): N 129.470 129.470 119.530 9.940 RESID 132 (I): C 175.500 175.500 175.975 -0.475 RESID 132 (I): CA 58.890 58.890 60.875 -1.985 RESID 132 (I): CB 38.320 38.320 37.419 0.901 RESID 132 (I): H 8.730 8.730 8.518 0.212 RESID 133 (R): N 127.220 127.220 128.991 -1.771 RESID 133 (R): CA 58.110 58.110 55.406 2.704 RESID 133 (R): CB 27.320 27.320 31.340 -4.019 RESID 133 (R): H 9.400 9.400 8.413 0.987 RESID 134 (S): C 173.290 173.290 173.638 -0.348 RESID 134 (S): CA 58.490 58.490 60.268 -1.778 RESID 134 (S): CB 62.860 62.860 63.166 -0.306 RESID 135 (V): N 124.810 124.810 120.342 4.468 RESID 135 (V): C 174.650 174.650 173.597 1.053 RESID 135 (V): CA 61.870 61.870 61.478 0.392 RESID 135 (V): CB 32.060 32.060 35.190 -3.130 RESID 135 (V): H 8.270 8.270 7.286 0.984 RESID 136 (D): N 127.750 127.750 126.747 1.003 RESID 136 (D): C 175.130 175.130 175.378 -0.248 RESID 136 (D): CA 54.220 54.220 52.563 1.657 RESID 136 (D): CB 41.750 41.750 42.917 -1.167 RESID 136 (D): H 8.010 8.010 8.359 -0.349 RESID 137 (V): N 124.520 124.520 123.933 0.587 RESID 137 (V): C 174.690 174.690 174.924 -0.234 RESID 137 (V): CA 60.450 60.450 61.285 -0.835 RESID 137 (V): CB 32.800 32.800 33.508 -0.709 RESID 137 (V): H 8.720 8.720 7.723 0.997 RESID 138 (G): N 116.920 116.920 114.687 2.233 RESID 138 (G): C 172.930 172.930 172.622 0.308 RESID 138 (G): CA 44.480 44.480 44.249 0.231 RESID 138 (G): H 8.240 8.240 8.606 -0.366 RESID 139 (T): N 125.070 125.070 122.316 2.754 RESID 139 (T): C 171.920 171.920 173.191 -1.271 RESID 139 (T): CA 60.890 60.890 61.503 -0.613 RESID 139 (T): CB 70.290 70.290 71.738 -1.448 RESID 139 (T): H 8.710 8.710 7.504 1.206 RESID 140 (W): N 125.840 125.840 126.931 -1.091 RESID 140 (W): C 175.070 175.070 175.302 -0.232 RESID 140 (W): CA 55.130 55.130 55.922 -0.792 RESID 140 (W): CB 32.100 32.100 32.413 -0.313 RESID 140 (W): H 8.330 8.330 8.650 -0.320 RESID 141 (I): N 123.240 123.240 115.803 7.437 RESID 141 (I): C 174.870 174.870 173.736 1.134 RESID 141 (I): CA 60.390 60.390 58.516 1.874 RESID 141 (I): CB 40.630 40.630 42.416 -1.786 RESID 141 (I): H 8.980 8.980 8.526 0.454 RESID 142 (A): N 127.680 127.680 125.100 2.580 RESID 142 (A): C 175.700 175.700 175.918 -0.218 RESID 142 (A): CA 50.530 50.530 50.687 -0.157 RESID 142 (A): CB 22.210 22.210 22.743 -0.533 RESID 142 (A): H 8.350 8.350 8.390 -0.040 RESID 143 (G): N 109.030 109.030 109.660 -0.630 RESID 143 (G): C 172.090 172.090 172.149 -0.059 RESID 143 (G): CA 45.430 45.430 44.190 1.240 RESID 143 (G): H 9.520 9.520 8.405 1.115 RESID 144 (V): N 114.110 114.110 116.544 -2.434 RESID 144 (V): C 174.010 174.010 174.558 -0.548 RESID 144 (V): CA 58.270 58.270 58.307 -0.037 RESID 144 (V): CB 35.490 35.490 34.110 1.380 RESID 144 (V): H 8.750 8.750 8.490 0.260 RESID 145 (G): N 107.360 107.360 111.633 -4.273 RESID 145 (G): C 171.210 171.210 171.625 -0.415 RESID 145 (G): CA 46.770 46.770 45.035 1.734 RESID 145 (G): H 8.590 8.590 8.478 0.112 RESID 146 (Y): N 121.960 121.960 114.891 7.069 RESID 146 (Y): C 172.440 172.440 173.412 -0.972 RESID 146 (Y): CA 55.250 55.250 55.606 -0.356 RESID 146 (Y): CB 44.270 44.270 42.157 2.113 RESID 146 (Y): H 8.370 8.370 7.877 0.493 RESID 147 (R): N 129.590 129.590 119.062 10.528 RESID 147 (R): C 173.850 173.850 174.910 -1.060 RESID 147 (R): CA 53.360 53.360 54.486 -1.126 RESID 147 (R): CB 32.420 32.420 33.861 -1.441 RESID 147 (R): H 7.690 7.690 8.101 -0.411 N HA C CA CB H RESID 3 (S): 2.676 ----- -0.050 -1.028 -0.707 0.556 RESID 4 (T): -0.137 ----- 1.792 -0.270 -1.274 0.695 RESID 5 (V): 2.632 ----- 0.150 -1.224 -0.015 0.681 RESID 6 (T): -6.851 ----- -0.494 -2.179 -1.009 0.867 RESID 7 (G): -5.034 ----- 0.660 0.688 ----- 0.412 RESID 8 (G): -2.531 ----- 1.515 1.332 ----- 1.551 RESID 9 (Y): 3.554 ----- -1.823 0.629 -1.514 0.280 RESID 10 (A): 5.410 ----- -1.795 -1.365 -0.066 -2.207 RESID 11 (Q): -3.519 ----- 0.429 -0.401 -1.002 -0.470 RESID 12 (S): 4.745 ----- -1.239 0.207 -1.318 0.661 RESID 13 (D): 0.629 ----- -0.626 -1.465 1.031 0.836 RESID 14 (A): 2.469 ----- -0.709 -1.866 -1.065 0.444 RESID 15 (Q): 1.086 ----- 0.404 2.200 -2.084 -0.250 RESID 16 (G): 4.376 ----- 0.431 -0.249 ----- 0.325 RESID 17 (Q): 1.194 ----- 0.722 -2.205 5.183 -0.729 RESID 18 (M): 3.915 ----- 0.783 1.896 -0.403 0.698 RESID 19 (N): -1.566 ----- -0.338 0.044 -0.671 -0.437 RESID 20 (K): -0.956 ----- 0.679 -1.126 -1.337 -0.116 RESID 21 (M): 1.998 ----- -0.399 0.056 -1.801 0.812 RESID 22 (G): 2.715 ----- 1.693 -0.258 ----- 0.194 RESID 23 (G): 9.710 ----- 0.371 2.396 ----- -0.156 RESID 24 (F): -1.351 ----- -1.655 -0.682 0.585 1.267 RESID 25 (N): -4.007 ----- -1.213 -0.532 4.875 0.910 RESID 26 (L): 5.066 ----- -0.297 -0.063 1.119 1.027 RESID 27 (K): -1.857 ----- -0.035 0.672 0.195 0.736 RESID 28 (Y): -0.401 ----- -2.614 0.144 0.530 -0.180 RESID 29 (R): 8.808 ----- -1.834 -1.099 -0.827 0.696 RESID 30 (Y): 6.303 ----- 0.023 -0.074 1.478 0.776 RESID 31 (E): 5.617 ----- -1.704 -0.947 2.290 -0.433 RESID 32 (E): -1.527 ----- 1.620 -0.306 -1.555 0.545 RESID 33 (D): 1.109 ----- 0.631 1.983 -1.495 0.173 RESID 34 (N): -1.968 ----- -1.550 -1.762 -0.677 -0.099 RESID 35 (S): -0.204 ----- ----- -4.420 1.589 -0.696 RESID 36 (P): ----- ----- ----- 1.070 -1.231 ----- RESID 37 (L): 0.207 ----- -1.367 -0.566 0.536 -0.593 RESID 38 (G): 7.437 ----- -0.914 0.186 ----- 0.920 RESID 39 (V): -8.688 ----- -3.392 -2.723 2.426 -0.609 RESID 40 (I): -2.108 ----- -2.508 0.168 2.082 0.767 RESID 41 (G): -2.356 ----- 0.102 -1.286 ----- 0.542 RESID 42 (S): -0.906 ----- -0.680 -0.108 -3.906 0.636 RESID 43 (F): 4.983 ----- -1.181 -0.367 -0.789 0.697 RESID 44 (T): 6.565 ----- -1.420 0.818 -1.566 0.628 RESID 45 (Y): 4.747 ----- -0.007 0.560 0.235 0.094 RESID 46 (T): -2.889 ----- -2.105 -2.281 0.828 0.380 RESID 47 (E): -10.691 ----- ----- -0.426 -1.333 -0.785 RESID 49 (S): ----- ----- ----- 0.571 -0.752 165.732 RESID 50 (R): 0.404 ----- 1.093 0.420 -1.263 0.181 RESID 51 (T): -0.254 ----- -0.292 0.199 ----- 0.110 RESID 52 (A): ----- ----- ----- -1.326 -0.222 166.880 RESID 53 (S): -2.901 ----- -0.412 0.952 -1.260 0.062 RESID 54 (S): -4.452 ----- -1.816 -1.054 -0.134 -0.606 RESID 55 (G): 5.119 ----- ----- -0.677 ----- 0.368 RESID 56 (D): ----- ----- ----- -0.784 2.787 167.828 RESID 57 (Y): 5.705 ----- ----- -1.625 -0.960 -0.072 RESID 59 (K): ----- ----- ----- -0.140 0.823 ----- RESID 60 (N): 0.371 ----- 1.411 0.387 -2.803 -0.194 RESID 61 (Q): 1.359 ----- -0.953 0.553 2.252 0.099 RESID 62 (Y): -0.076 ----- -1.735 0.747 -2.338 0.319 RESID 63 (Y): 0.207 ----- 0.159 -0.855 -0.158 0.577 RESID 64 (G): -2.642 ----- 2.546 0.945 ----- 0.442 RESID 65 (I): 2.085 ----- 0.412 1.267 -2.384 0.794 RESID 66 (T): -4.641 ----- -0.525 -0.749 1.179 0.532 RESID 67 (A): -3.453 ----- 1.181 0.859 -0.703 0.848 RESID 68 (G): -2.403 ----- ----- 1.239 ----- 0.723 RESID 69 (P): ----- ----- ----- -0.215 -0.335 ----- RESID 70 (A): -6.966 ----- -0.468 -1.704 -0.039 -1.076 RESID 71 (Y): 0.723 ----- -0.210 -0.902 -0.608 0.991 RESID 72 (R): 2.297 ----- -0.643 1.399 -1.003 0.678 RESID 73 (I): 2.046 ----- -0.821 2.272 -0.727 0.583 RESID 74 (N): -10.422 ----- 0.074 -3.105 -1.399 -0.755 RESID 75 (D): -5.906 ----- -0.808 3.542 -0.722 0.092 RESID 76 (W): -6.596 ----- 0.480 -1.715 2.825 -0.411 RESID 77 (A): 3.825 ----- -1.533 1.034 1.451 0.206 RESID 78 (S): -1.921 ----- -3.496 -1.825 1.218 0.463 RESID 79 (I): -2.797 ----- -2.261 -1.446 1.541 1.051 RESID 80 (Y): -5.068 ----- -2.562 -0.037 0.137 -0.187 RESID 81 (G): -3.612 ----- -1.235 0.139 ----- -0.356 RESID 82 (V): -6.968 ----- 1.024 -1.086 0.196 0.328 RESID 83 (V): -6.809 ----- -0.379 -1.134 1.090 0.713 RESID 84 (G): -4.309 ----- 0.122 2.594 ----- 0.102 RESID 85 (V): 2.389 ----- -1.687 -0.315 0.152 0.868 RESID 86 (G): -3.451 ----- 0.214 -0.534 ----- 0.420 RESID 87 (Y): 2.902 ----- 0.703 0.864 0.454 1.241 RESID 88 (G): 5.190 ----- -1.663 0.598 ----- -0.717 RESID 89 (K): 1.346 ----- ----- -0.190 ----- -0.420 RESID 90 (F): ----- ----- 0.476 -1.819 -0.900 ----- RESID 91 (Q): -6.182 ----- ----- 0.557 -1.132 0.545 RESID 94 (E): 52.651 ----- ----- -0.340 0.290 ----- RESID 95 (Y): 2.203 ----- ----- 0.024 -2.266 -0.063 RESID 97 (T): ----- ----- ----- -2.276 ----- 165.901 RESID 98 (Y): 1.194 ----- -2.531 -2.236 0.438 -0.140 RESID 101 (D): ----- ----- ----- 0.139 -2.068 168.032 RESID 102 (T): 3.498 ----- 0.145 -0.585 -1.595 0.053 RESID 103 (S): 0.132 ----- 0.655 0.402 ----- -0.261 RESID 104 (D): 3.456 ----- -0.818 -0.694 0.380 -0.257 RESID 105 (Y): -0.513 ----- 1.318 -0.574 0.110 0.252 RESID 106 (G): 0.501 ----- -0.073 0.349 ----- 0.193 RESID 107 (F): 0.042 ----- 1.108 0.545 -0.424 0.068 RESID 108 (S): -0.758 ----- -0.903 -0.644 0.321 -0.142 RESID 109 (Y): -7.956 ----- -0.034 -0.931 -3.485 0.132 RESID 110 (G): -4.325 ----- 0.152 2.087 ----- 1.181 RESID 111 (A): -2.013 ----- -0.608 0.346 -0.805 0.283 RESID 112 (G): -1.044 ----- -2.187 0.422 ----- -0.563 RESID 113 (L): -3.144 ----- -0.478 -0.106 0.451 0.412 RESID 114 (Q): -4.795 ----- 2.347 -0.736 1.546 -0.480 RESID 115 (F): -0.770 ----- 3.372 -1.358 1.063 1.039 RESID 116 (N): -3.724 ----- ----- 0.487 0.630 1.645 RESID 117 (P): ----- ----- ----- 2.110 ----- ----- RESID 118 (M): -7.434 ----- -1.037 -3.296 3.384 -0.764 RESID 119 (E): 3.723 ----- -0.113 1.765 0.144 0.273 RESID 120 (N): -5.162 ----- -2.235 -1.683 0.582 -0.253 RESID 121 (V): -0.829 ----- -0.275 -2.097 4.360 0.268 RESID 122 (A): 4.197 ----- -0.314 -1.320 0.855 0.860 RESID 123 (L): -2.199 ----- -1.312 0.305 -1.566 0.173 RESID 124 (D): 5.429 ----- -2.612 0.748 2.689 0.119 RESID 125 (F): -4.049 ----- 0.592 -0.613 -0.356 0.350 RESID 126 (S): -3.212 ----- -2.011 0.893 0.147 1.203 RESID 127 (Y): -3.893 ----- 0.681 -0.193 1.004 -0.048 RESID 128 (E): 5.892 ----- -2.156 0.206 -0.211 0.595 RESID 129 (Q): 8.010 ----- -0.970 -0.647 -1.946 0.733 RESID 130 (S): 0.968 ----- -0.022 0.161 1.458 0.611 RESID 131 (R): 1.750 ----- -1.618 -0.221 -0.600 -1.056 RESID 132 (I): 9.940 ----- -0.475 -1.985 0.901 0.212 RESID 133 (R): -1.771 ----- ----- 2.704 -4.019 0.987 RESID 134 (S): ----- ----- -0.348 -1.778 -0.306 ----- RESID 135 (V): 4.468 ----- 1.053 0.392 -3.130 0.984 RESID 136 (D): 1.003 ----- -0.248 1.657 -1.167 -0.349 RESID 137 (V): 0.587 ----- -0.234 -0.835 -0.709 0.997 RESID 138 (G): 2.233 ----- 0.308 0.231 ----- -0.366 RESID 139 (T): 2.754 ----- -1.271 -0.613 -1.448 1.206 RESID 140 (W): -1.091 ----- -0.232 -0.792 -0.313 -0.320 RESID 141 (I): 7.437 ----- 1.134 1.874 -1.786 0.454 RESID 142 (A): 2.580 ----- -0.218 -0.157 -0.533 -0.040 RESID 143 (G): -0.630 ----- -0.059 1.240 ----- 1.115 RESID 144 (V): -2.434 ----- -0.548 -0.037 1.380 0.260 RESID 145 (G): -4.273 ----- -0.415 1.734 ----- 0.112 RESID 146 (Y): 7.069 ----- -0.972 -0.356 2.113 0.493 RESID 147 (R): 10.528 ----- -1.060 -1.126 -1.441 -0.411 DATA CS_STAT_INFO N RMS: 6.345 ppm Count: 128 Average Difference: -0.463 +/- 6.353 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 119 Average Difference: 0.411 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 139 Average Difference: 0.186 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 114 Average Difference: 0.095 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 32.485 ppm Count: 132 Average Difference: -6.568 +/- 31.935 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 114.711 -0.431 RESID 2 (T): C 173.570 173.570 173.669 -0.099 RESID 2 (T): CA 61.040 61.040 61.958 -0.918 RESID 2 (T): CB 71.930 71.930 70.432 1.498 RESID 2 (T): H 8.490 8.490 8.177 0.313 RESID 3 (S): N 122.430 122.430 117.028 5.402 RESID 3 (S): C 172.590 172.590 172.993 -0.403 RESID 3 (S): CA 56.760 56.760 57.037 -0.277 RESID 3 (S): CB 65.480 65.480 66.242 -0.762 RESID 3 (S): H 9.000 9.000 7.883 1.117 RESID 4 (T): N 117.240 117.240 119.706 -2.466 RESID 4 (T): C 174.640 174.640 173.126 1.514 RESID 4 (T): CA 61.390 61.390 61.069 0.321 RESID 4 (T): CB 70.680 70.680 71.166 -0.486 RESID 4 (T): H 8.610 8.610 8.365 0.245 RESID 5 (V): N 129.440 129.440 125.845 3.595 RESID 5 (V): C 174.770 174.770 174.688 0.082 RESID 5 (V): CA 59.760 59.760 60.264 -0.504 RESID 5 (V): CB 33.490 33.490 32.845 0.645 RESID 5 (V): H 8.750 8.750 7.953 0.797 RESID 6 (T): N 116.430 116.430 122.657 -6.227 RESID 6 (T): C 172.930 172.930 173.104 -0.174 RESID 6 (T): CA 58.590 58.590 60.804 -2.214 RESID 6 (T): CB 70.930 70.930 71.740 -0.810 RESID 6 (T): H 8.890 8.890 8.073 0.817 RESID 7 (G): N 105.590 105.590 110.762 -5.172 RESID 7 (G): C 172.430 172.430 172.022 0.408 RESID 7 (G): CA 44.320 44.320 43.741 0.579 RESID 7 (G): H 8.760 8.760 8.330 0.430 RESID 8 (G): N 106.530 106.530 109.648 -3.118 RESID 8 (G): C 173.030 173.030 171.713 1.317 RESID 8 (G): CA 45.930 45.930 44.805 1.125 RESID 8 (G): H 9.100 9.100 7.744 1.356 RESID 9 (Y): N 121.730 121.730 116.553 5.177 RESID 9 (Y): C 172.390 172.390 173.152 -0.762 RESID 9 (Y): CA 56.840 56.840 54.882 1.958 RESID 9 (Y): CB 41.080 41.080 41.561 -0.481 RESID 9 (Y): H 8.410 8.410 8.011 0.399 RESID 10 (A): N 128.460 128.460 122.570 5.890 RESID 10 (A): C 174.020 174.020 175.099 -1.079 RESID 10 (A): CA 48.210 48.210 50.103 -1.893 RESID 10 (A): CB 22.220 22.220 22.726 -0.506 RESID 10 (A): H 6.910 6.910 8.874 -1.964 RESID 11 (Q): N 118.830 118.830 121.704 -2.874 RESID 11 (Q): C 175.650 175.650 174.421 1.229 RESID 11 (Q): CA 53.830 53.830 53.607 0.223 RESID 11 (Q): CB 32.060 32.060 32.520 -0.460 RESID 11 (Q): H 8.100 8.100 7.926 0.174 RESID 12 (S): N 124.200 124.200 120.499 3.701 RESID 12 (S): C 172.710 172.710 173.369 -0.659 RESID 12 (S): CA 57.190 57.190 55.706 1.484 RESID 12 (S): CB 64.180 64.180 65.111 -0.931 RESID 12 (S): H 9.160 9.160 8.375 0.785 RESID 13 (D): N 124.950 124.950 127.199 -2.249 RESID 13 (D): C 174.860 174.860 174.937 -0.077 RESID 13 (D): CA 52.960 52.960 53.926 -0.966 RESID 13 (D): CB 42.920 42.920 42.723 0.197 RESID 13 (D): H 9.070 9.070 8.022 1.048 RESID 14 (A): N 128.730 128.730 127.798 0.932 RESID 14 (A): C 176.230 176.230 176.608 -0.378 RESID 14 (A): CA 49.810 49.810 51.869 -2.059 RESID 14 (A): CB 19.500 19.500 19.901 -0.401 RESID 14 (A): H 8.560 8.560 8.301 0.259 RESID 15 (Q): N 122.750 122.750 123.230 -0.480 RESID 15 (Q): C 176.660 176.660 176.372 0.288 RESID 15 (Q): CA 57.120 57.120 54.923 2.197 RESID 15 (Q): CB 28.160 28.160 30.290 -2.130 RESID 15 (Q): H 8.340 8.340 8.665 -0.325 RESID 16 (G): N 112.800 112.800 109.623 3.177 RESID 16 (G): C 174.400 174.400 173.793 0.607 RESID 16 (G): CA 45.180 45.180 45.520 -0.340 RESID 16 (G): H 8.650 8.650 8.511 0.139 RESID 17 (Q): N 119.300 119.300 117.801 1.499 RESID 17 (Q): C 175.720 175.720 174.617 1.103 RESID 17 (Q): CA 54.600 54.600 56.999 -2.400 RESID 17 (Q): CB 32.800 32.800 27.320 5.480 RESID 17 (Q): H 8.080 8.080 8.619 -0.539 RESID 18 (M): N 120.170 120.170 116.775 3.395 RESID 18 (M): C 175.400 175.400 173.656 1.744 RESID 18 (M): CA 55.980 55.980 54.747 1.233 RESID 18 (M): CB 35.590 35.590 36.231 -0.641 RESID 18 (M): H 8.370 8.370 7.845 0.525 RESID 19 (N): N 117.900 117.900 119.877 -1.977 RESID 19 (N): C 174.400 174.400 174.816 -0.416 RESID 19 (N): CA 52.300 52.300 52.138 0.162 RESID 19 (N): CB 39.400 39.400 39.331 0.069 RESID 19 (N): H 7.990 7.990 8.466 -0.476 RESID 20 (K): N 120.800 120.800 120.600 0.200 RESID 20 (K): C 176.410 176.410 175.865 0.545 RESID 20 (K): CA 55.700 55.700 57.282 -1.582 RESID 20 (K): CB 31.900 31.900 33.392 -1.492 RESID 20 (K): H 8.340 8.340 8.466 -0.126 RESID 21 (M): N 120.500 120.500 116.702 3.798 RESID 21 (M): C 175.270 175.270 175.161 0.109 RESID 21 (M): CA 54.800 54.800 54.534 0.266 RESID 21 (M): CB 34.730 34.730 37.688 -2.958 RESID 21 (M): H 8.580 8.580 7.768 0.812 RESID 22 (G): N 111.280 111.280 107.425 3.855 RESID 22 (G): C 174.030 174.030 172.380 1.650 RESID 22 (G): CA 43.810 43.810 43.838 -0.028 RESID 22 (G): H 8.430 8.430 8.234 0.196 RESID 23 (G): N 120.170 120.170 108.837 11.333 RESID 23 (G): C 171.850 171.850 171.812 0.038 RESID 23 (G): CA 46.150 46.150 44.024 2.126 RESID 23 (G): H 8.180 8.180 8.340 -0.160 RESID 24 (F): N 121.370 121.370 123.388 -2.018 RESID 24 (F): C 171.570 171.570 173.481 -1.911 RESID 24 (F): CA 54.730 54.730 56.287 -1.557 RESID 24 (F): CB 43.510 43.510 43.369 0.141 RESID 24 (F): H 9.230 9.230 8.634 0.596 RESID 25 (N): N 118.950 118.950 124.385 -5.435 RESID 25 (N): C 172.080 172.080 173.399 -1.319 RESID 25 (N): CA 50.870 50.870 51.919 -1.048 RESID 25 (N): CB 46.450 46.450 42.370 4.080 RESID 25 (N): H 8.520 8.520 7.761 0.759 RESID 26 (L): N 126.150 126.150 124.540 1.610 RESID 26 (L): C 175.620 175.620 175.598 0.022 RESID 26 (L): CA 53.490 53.490 53.556 -0.066 RESID 26 (L): CB 46.630 46.630 45.394 1.236 RESID 26 (L): H 9.340 9.340 8.381 0.959 RESID 27 (K): N 117.980 117.980 119.815 -1.835 RESID 27 (K): C 175.120 175.120 175.201 -0.081 RESID 27 (K): CA 55.190 55.190 54.655 0.535 RESID 27 (K): CB 36.570 36.570 36.354 0.216 RESID 27 (K): H 8.850 8.850 8.198 0.652 RESID 28 (Y): N 120.820 120.820 120.914 -0.094 RESID 28 (Y): C 172.480 172.480 174.775 -2.295 RESID 28 (Y): CA 56.280 56.280 56.233 0.047 RESID 28 (Y): CB 41.900 41.900 42.005 -0.105 RESID 28 (Y): H 8.430 8.430 8.666 -0.236 RESID 29 (R): N 129.660 129.660 121.768 7.892 RESID 29 (R): C 172.780 172.780 174.174 -1.394 RESID 29 (R): CA 53.000 53.000 53.911 -0.911 RESID 29 (R): CB 34.010 34.010 35.005 -0.996 RESID 29 (R): H 8.670 8.670 8.004 0.666 RESID 30 (Y): N 127.210 127.210 123.105 4.105 RESID 30 (Y): C 175.000 175.000 175.392 -0.392 RESID 30 (Y): CA 56.830 56.830 56.729 0.101 RESID 30 (Y): CB 42.140 42.140 40.543 1.597 RESID 30 (Y): H 8.930 8.930 8.090 0.840 RESID 31 (E): N 128.090 128.090 122.685 5.405 RESID 31 (E): C 174.250 174.250 176.456 -2.206 RESID 31 (E): CA 54.630 54.630 55.457 -0.827 RESID 31 (E): CB 32.490 32.490 30.218 2.272 RESID 31 (E): H 8.170 8.170 8.283 -0.113 RESID 32 (E): N 122.610 122.610 123.604 -0.994 RESID 32 (E): C 176.920 176.920 175.894 1.026 RESID 32 (E): CA 54.570 54.570 54.765 -0.195 RESID 32 (E): CB 30.770 30.770 33.130 -2.360 RESID 32 (E): H 9.120 9.120 8.532 0.588 RESID 33 (D): N 121.920 121.920 121.891 0.029 RESID 33 (D): C 176.990 176.990 176.619 0.371 RESID 33 (D): CA 55.870 55.870 53.831 2.039 RESID 33 (D): CB 40.270 40.270 41.769 -1.499 RESID 33 (D): H 8.600 8.600 8.538 0.062 RESID 34 (N): N 115.300 115.300 117.425 -2.125 RESID 34 (N): C 174.280 174.280 176.501 -2.221 RESID 34 (N): CA 53.360 53.360 55.244 -1.884 RESID 34 (N): CB 37.950 37.950 38.534 -0.584 RESID 34 (N): H 8.420 8.420 8.562 -0.142 RESID 35 (S): N 112.970 112.970 113.837 -0.867 RESID 35 (S): CA 54.260 54.260 58.860 -4.600 RESID 35 (S): CB 64.920 64.920 63.409 1.511 RESID 35 (S): H 7.270 7.270 7.983 -0.713 RESID 36 (P): CA 63.360 63.360 61.998 1.362 RESID 36 (P): CB 31.470 31.470 32.652 -1.182 RESID 37 (L): N 123.000 123.000 121.077 1.923 RESID 37 (L): C 176.300 176.300 177.185 -0.885 RESID 37 (L): CA 53.840 53.840 54.617 -0.777 RESID 37 (L): CB 43.690 43.690 42.396 1.294 RESID 37 (L): H 7.910 7.910 8.151 -0.241 RESID 38 (G): N 117.320 117.320 108.416 8.904 RESID 38 (G): C 172.340 172.340 173.255 -0.915 RESID 38 (G): CA 44.430 44.430 44.121 0.309 RESID 38 (G): H 9.110 9.110 8.095 1.015 RESID 39 (V): N 116.550 116.550 125.038 -8.488 RESID 39 (V): C 171.720 171.720 175.414 -3.694 RESID 39 (V): CA 59.000 59.000 61.990 -2.990 RESID 39 (V): CB 35.610 35.610 32.927 2.683 RESID 39 (V): H 7.980 7.980 8.567 -0.587 RESID 40 (I): N 125.640 125.640 127.416 -1.776 RESID 40 (I): C 171.600 171.600 175.033 -3.433 RESID 40 (I): CA 58.540 58.540 59.422 -0.882 RESID 40 (I): CB 44.130 44.130 41.150 2.980 RESID 40 (I): H 9.160 9.160 8.542 0.618 RESID 41 (G): N 111.830 111.830 112.539 -0.709 RESID 41 (G): C 172.000 172.000 171.992 0.008 RESID 41 (G): CA 43.150 43.150 44.055 -0.905 RESID 41 (G): H 8.930 8.930 8.502 0.428 RESID 42 (S): N 116.940 116.940 117.775 -0.835 RESID 42 (S): C 172.100 172.100 172.864 -0.764 RESID 42 (S): CA 56.220 56.220 56.181 0.039 RESID 42 (S): CB 62.920 62.920 66.699 -3.779 RESID 42 (S): H 9.190 9.190 8.246 0.944 RESID 43 (F): N 129.230 129.230 119.691 9.539 RESID 43 (F): C 172.920 172.920 175.310 -2.390 RESID 43 (F): CA 55.960 55.960 56.453 -0.493 RESID 43 (F): CB 42.430 42.430 43.023 -0.593 RESID 43 (F): H 9.300 9.300 8.608 0.692 RESID 44 (T): N 126.530 126.530 116.904 9.626 RESID 44 (T): C 171.340 171.340 172.912 -1.572 RESID 44 (T): CA 60.410 60.410 59.692 0.718 RESID 44 (T): CB 70.220 70.220 71.535 -1.315 RESID 44 (T): H 8.820 8.820 8.491 0.329 RESID 45 (Y): N 125.840 125.840 126.624 -0.784 RESID 45 (Y): C 174.000 174.000 175.749 -1.749 RESID 45 (Y): CA 55.670 55.670 55.823 -0.153 RESID 45 (Y): CB 41.000 41.000 42.083 -1.083 RESID 45 (Y): H 8.210 8.210 8.700 -0.490 RESID 46 (T): N 117.670 117.670 120.049 -2.379 RESID 46 (T): C 171.910 171.910 174.506 -2.596 RESID 46 (T): CA 58.720 58.720 61.219 -2.499 RESID 46 (T): CB 71.710 71.710 70.127 1.583 RESID 46 (T): H 8.550 8.550 8.280 0.270 RESID 47 (E): N 112.160 112.160 124.024 -11.864 RESID 47 (E): CA 54.580 54.580 54.966 -0.386 RESID 47 (E): CB 32.670 32.670 33.895 -1.225 RESID 47 (E): H 8.170 8.170 9.125 -0.955 RESID 49 (S): CA 58.210 58.210 57.846 0.364 RESID 49 (S): CB 64.070 64.070 64.197 -0.127 RESID 49 (S): H 174.130 174.130 8.607 165.523 RESID 50 (R): N 124.000 124.000 125.186 -1.186 RESID 50 (R): C 176.270 176.270 174.970 1.300 RESID 50 (R): CA 55.960 55.960 54.643 1.317 RESID 50 (R): CB 30.980 30.980 33.438 -2.458 RESID 50 (R): H 8.600 8.600 8.640 -0.040 RESID 51 (T): N 115.720 115.720 112.989 2.731 RESID 51 (T): C 174.400 174.400 174.480 -0.080 RESID 51 (T): CA 61.820 61.820 61.489 0.331 RESID 51 (T): H 8.240 8.240 8.162 0.078 RESID 52 (A): CA 52.000 52.000 52.979 -0.979 RESID 52 (A): CB 18.800 18.800 18.002 0.798 RESID 52 (A): H 175.230 175.230 8.249 166.981 RESID 53 (S): N 113.990 113.990 119.036 -5.046 RESID 53 (S): C 175.360 175.360 175.379 -0.019 RESID 53 (S): CA 58.350 58.350 56.972 1.378 RESID 53 (S): CB 62.930 62.930 63.989 -1.059 RESID 53 (S): H 8.000 8.000 7.712 0.288 RESID 54 (S): N 113.510 113.510 116.079 -2.569 RESID 54 (S): C 173.880 173.880 175.626 -1.746 RESID 54 (S): CA 58.500 58.500 59.882 -1.381 RESID 54 (S): CB 62.960 62.960 62.905 0.055 RESID 54 (S): H 8.050 8.050 8.634 -0.584 RESID 55 (G): N 112.640 112.640 109.496 3.144 RESID 55 (G): CA 44.200 44.200 44.829 -0.629 RESID 55 (G): H 8.140 8.140 7.574 0.566 RESID 56 (D): CA 54.100 54.100 55.127 -1.027 RESID 56 (D): CB 41.000 41.000 38.301 2.699 RESID 56 (D): H 175.600 175.600 7.676 167.924 RESID 57 (Y): N 121.140 121.140 109.239 11.901 RESID 57 (Y): CA 57.280 57.280 59.743 -2.463 RESID 57 (Y): CB 38.400 38.400 36.139 2.261 RESID 57 (Y): H 8.150 8.150 8.389 -0.239 RESID 59 (K): CA 55.410 55.410 58.744 -3.334 RESID 59 (K): CB 34.220 34.220 33.330 0.890 RESID 60 (N): N 122.740 122.740 115.402 7.338 RESID 60 (N): C 175.260 175.260 173.908 1.352 RESID 60 (N): CA 52.200 52.200 51.500 0.700 RESID 60 (N): CB 40.230 40.230 41.535 -1.304 RESID 60 (N): H 8.360 8.360 7.803 0.557 RESID 61 (Q): N 120.450 120.450 117.367 3.083 RESID 61 (Q): C 172.500 172.500 173.752 -1.252 RESID 61 (Q): CA 54.740 54.740 54.862 -0.122 RESID 61 (Q): CB 34.840 34.840 33.152 1.688 RESID 61 (Q): H 8.530 8.530 8.321 0.209 RESID 62 (Y): N 123.620 123.620 122.984 0.636 RESID 62 (Y): C 171.430 171.430 173.353 -1.923 RESID 62 (Y): CA 56.840 56.840 56.348 0.492 RESID 62 (Y): CB 39.930 39.930 42.349 -2.420 RESID 62 (Y): H 8.610 8.610 8.588 0.022 RESID 63 (Y): N 123.920 123.920 123.994 -0.074 RESID 63 (Y): C 174.280 174.280 174.331 -0.051 RESID 63 (Y): CA 54.580 54.580 55.426 -0.846 RESID 63 (Y): CB 41.320 41.320 41.950 -0.630 RESID 63 (Y): H 8.400 8.400 7.788 0.612 RESID 64 (G): N 107.510 107.510 109.459 -1.949 RESID 64 (G): C 174.090 174.090 172.013 2.077 RESID 64 (G): CA 44.570 44.570 44.121 0.449 RESID 64 (G): H 8.760 8.760 8.476 0.284 RESID 65 (I): N 128.470 128.470 125.236 3.234 RESID 65 (I): C 174.350 174.350 174.833 -0.483 RESID 65 (I): CA 59.960 59.960 59.738 0.222 RESID 65 (I): CB 39.740 39.740 40.821 -1.081 RESID 65 (I): H 8.900 8.900 8.258 0.642 RESID 66 (T): N 115.890 115.890 118.690 -2.800 RESID 66 (T): C 172.600 172.600 173.053 -0.453 RESID 66 (T): CA 58.670 58.670 59.135 -0.465 RESID 66 (T): CB 73.100 73.100 71.613 1.487 RESID 66 (T): H 8.900 8.900 8.311 0.589 RESID 67 (A): N 119.730 119.730 123.024 -3.294 RESID 67 (A): C 176.670 176.670 175.535 1.135 RESID 67 (A): CA 51.500 51.500 50.704 0.796 RESID 67 (A): CB 22.060 22.060 22.467 -0.407 RESID 67 (A): H 9.370 9.370 8.460 0.910 RESID 68 (G): N 104.240 104.240 107.030 -2.790 RESID 68 (G): CA 45.920 45.920 44.689 1.231 RESID 68 (G): H 8.900 8.900 8.207 0.693 RESID 69 (P): CA 61.040 61.040 61.261 -0.221 RESID 69 (P): CB 32.690 32.690 32.917 -0.227 RESID 70 (A): N 120.220 120.220 127.464 -7.244 RESID 70 (A): C 175.590 175.590 175.866 -0.276 RESID 70 (A): CA 49.490 49.490 51.196 -1.706 RESID 70 (A): CB 20.980 20.980 21.017 -0.037 RESID 70 (A): H 7.870 7.870 8.857 -0.987 RESID 71 (Y): N 126.080 126.080 124.129 1.951 RESID 71 (Y): C 174.090 174.090 174.268 -0.178 RESID 71 (Y): CA 56.120 56.120 57.164 -1.044 RESID 71 (Y): CB 41.920 41.920 42.662 -0.742 RESID 71 (Y): H 9.780 9.780 9.212 0.568 RESID 72 (R): N 131.410 131.410 128.976 2.434 RESID 72 (R): C 174.160 174.160 174.574 -0.414 RESID 72 (R): CA 56.020 56.020 54.997 1.023 RESID 72 (R): CB 29.620 29.620 30.621 -1.001 RESID 72 (R): H 8.770 8.770 8.144 0.626 RESID 73 (I): N 129.550 129.550 127.306 2.244 RESID 73 (I): C 175.730 175.730 175.949 -0.219 RESID 73 (I): CA 62.950 62.950 60.323 2.627 RESID 73 (I): CB 38.510 38.510 39.417 -0.907 RESID 73 (I): H 8.400 8.400 8.672 -0.272 RESID 74 (N): N 114.870 114.870 124.985 -10.115 RESID 74 (N): C 174.860 174.860 175.322 -0.462 RESID 74 (N): CA 51.830 51.830 55.054 -3.224 RESID 74 (N): CB 36.840 36.840 38.528 -1.688 RESID 74 (N): H 7.920 7.920 8.762 -0.842 RESID 75 (D): N 113.980 113.980 119.329 -5.349 RESID 75 (D): C 175.820 175.820 176.985 -1.165 RESID 75 (D): CA 56.920 56.920 53.846 3.074 RESID 75 (D): CB 40.230 40.230 41.121 -0.891 RESID 75 (D): H 8.320 8.320 7.937 0.383 RESID 76 (W): N 113.600 113.600 116.329 -2.729 RESID 76 (W): C 176.310 176.310 175.237 1.073 RESID 76 (W): CA 55.410 55.410 56.638 -1.228 RESID 76 (W): CB 31.160 31.160 28.429 2.731 RESID 76 (W): H 7.970 7.970 8.325 -0.355 RESID 77 (A): N 125.520 125.520 122.298 3.222 RESID 77 (A): C 175.620 175.620 177.298 -1.678 RESID 77 (A): CA 52.070 52.070 51.194 0.876 RESID 77 (A): CB 21.140 21.140 19.226 1.914 RESID 77 (A): H 7.740 7.740 7.210 0.530 RESID 78 (S): N 114.140 114.140 116.193 -2.053 RESID 78 (S): C 170.060 170.060 173.868 -3.808 RESID 78 (S): CA 57.250 57.250 60.506 -3.256 RESID 78 (S): CB 65.320 65.320 64.290 1.030 RESID 78 (S): H 8.100 8.100 7.559 0.541 RESID 79 (I): N 120.650 120.650 117.267 3.383 RESID 79 (I): C 172.470 172.470 174.152 -1.682 RESID 79 (I): CA 58.450 58.450 59.342 -0.892 RESID 79 (I): CB 42.100 42.100 42.100 0.000 RESID 79 (I): H 8.960 8.960 8.284 0.676 RESID 80 (Y): N 120.580 120.580 121.537 -0.957 RESID 80 (Y): C 173.000 173.000 173.809 -0.809 RESID 80 (Y): CA 55.980 55.980 55.544 0.436 RESID 80 (Y): CB 41.030 41.030 41.462 -0.433 RESID 80 (Y): H 8.360 8.360 8.188 0.172 RESID 81 (G): N 106.140 106.140 108.430 -2.290 RESID 81 (G): C 170.920 170.920 172.652 -1.732 RESID 81 (G): CA 44.000 44.000 44.105 -0.105 RESID 81 (G): H 8.050 8.050 8.270 -0.220 RESID 82 (V): N 111.380 111.380 119.440 -8.060 RESID 82 (V): C 174.370 174.370 173.815 0.555 RESID 82 (V): CA 58.180 58.180 59.034 -0.854 RESID 82 (V): CB 35.440 35.440 35.986 -0.546 RESID 82 (V): H 8.490 8.490 8.765 -0.275 RESID 83 (V): N 113.660 113.660 116.375 -2.715 RESID 83 (V): C 174.680 174.680 174.902 -0.222 RESID 83 (V): CA 59.090 59.090 59.574 -0.484 RESID 83 (V): CB 36.020 36.020 34.603 1.417 RESID 83 (V): H 8.970 8.970 8.329 0.641 RESID 84 (G): N 108.310 108.310 111.242 -2.932 RESID 84 (G): C 171.440 171.440 172.068 -0.628 RESID 84 (G): CA 46.770 46.770 44.460 2.310 RESID 84 (G): H 8.480 8.480 8.355 0.125 RESID 85 (V): N 122.520 122.520 119.424 3.096 RESID 85 (V): C 172.560 172.560 175.196 -2.636 RESID 85 (V): CA 59.170 59.170 61.004 -1.834 RESID 85 (V): CB 35.810 35.810 34.305 1.505 RESID 85 (V): H 8.920 8.920 8.010 0.910 RESID 86 (G): N 113.360 113.360 114.552 -1.192 RESID 86 (G): C 172.210 172.210 171.923 0.287 RESID 86 (G): CA 43.280 43.280 43.706 -0.426 RESID 86 (G): H 8.880 8.880 8.492 0.388 RESID 87 (Y): N 123.830 123.830 120.081 3.749 RESID 87 (Y): C 174.030 174.030 173.334 0.696 RESID 87 (Y): CA 55.930 55.930 54.870 1.060 RESID 87 (Y): CB 42.030 42.030 41.514 0.516 RESID 87 (Y): H 9.310 9.310 8.037 1.273 RESID 88 (G): N 112.300 112.300 107.396 4.904 RESID 88 (G): C 170.620 170.620 172.304 -1.684 RESID 88 (G): CA 44.400 44.400 43.809 0.591 RESID 88 (G): H 8.000 8.000 8.669 -0.669 RESID 89 (K): N 122.410 122.410 122.013 0.397 RESID 89 (K): CA 54.480 54.480 54.666 -0.186 RESID 89 (K): H 8.230 8.230 8.678 -0.448 RESID 90 (F): C 175.190 175.190 173.928 1.262 RESID 90 (F): CA 55.030 55.030 57.087 -2.058 RESID 90 (F): CB 40.510 40.510 41.858 -1.348 RESID 91 (Q): N 122.380 122.380 126.820 -4.440 RESID 91 (Q): CA 55.330 55.330 54.415 0.915 RESID 91 (Q): CB 29.700 29.700 31.999 -2.299 RESID 91 (Q): H 8.370 8.370 7.715 0.655 RESID 94 (E): N 175.780 175.780 121.443 54.337 RESID 94 (E): CA 57.030 57.030 55.644 1.387 RESID 94 (E): CB 29.460 29.460 31.137 -1.677 RESID 95 (Y): N 120.240 120.240 123.962 -3.722 RESID 95 (Y): CA 55.290 55.290 55.258 0.032 RESID 95 (Y): CB 37.730 37.730 38.313 -0.583 RESID 95 (Y): H 7.830 7.830 8.947 -1.117 RESID 97 (T): CA 62.210 62.210 61.074 1.136 RESID 97 (T): H 174.320 174.320 7.582 166.738 RESID 98 (Y): N 122.540 122.540 123.001 -0.461 RESID 98 (Y): C 175.000 175.000 176.147 -1.147 RESID 98 (Y): CA 57.530 57.530 60.420 -2.890 RESID 98 (Y): CB 38.350 38.350 38.511 -0.161 RESID 98 (Y): H 8.040 8.040 8.608 -0.568 RESID 101 (D): CA 54.020 54.020 53.647 0.374 RESID 101 (D): CB 39.700 39.700 43.170 -3.470 RESID 101 (D): H 176.040 176.040 8.003 168.037 RESID 102 (T): N 117.650 117.650 116.393 1.257 RESID 102 (T): C 173.840 173.840 173.139 0.701 RESID 102 (T): CA 61.590 61.590 62.496 -0.906 RESID 102 (T): CB 69.970 69.970 71.657 -1.687 RESID 102 (T): H 8.520 8.520 8.468 0.052 RESID 103 (S): N 119.470 119.470 119.861 -0.391 RESID 103 (S): C 173.580 173.580 172.666 0.914 RESID 103 (S): CA 57.310 57.310 57.145 0.165 RESID 103 (S): H 8.240 8.240 8.608 -0.368 RESID 104 (D): N 122.250 122.250 126.501 -4.251 RESID 104 (D): C 173.100 173.100 174.442 -1.342 RESID 104 (D): CA 53.600 53.600 53.781 -0.181 RESID 104 (D): CB 44.060 44.060 44.738 -0.678 RESID 104 (D): H 8.270 8.270 8.323 -0.053 RESID 105 (Y): N 116.040 116.040 118.411 -2.371 RESID 105 (Y): C 175.860 175.860 174.503 1.357 RESID 105 (Y): CA 55.550 55.550 55.928 -0.379 RESID 105 (Y): CB 41.630 41.630 41.232 0.398 RESID 105 (Y): H 8.560 8.560 8.253 0.307 RESID 106 (G): N 108.500 108.500 108.278 0.222 RESID 106 (G): C 172.030 172.030 171.736 0.294 RESID 106 (G): CA 44.490 44.490 44.050 0.440 RESID 106 (G): H 9.190 9.190 8.740 0.450 RESID 107 (F): N 121.420 121.420 118.256 3.164 RESID 107 (F): C 175.430 175.430 175.306 0.124 RESID 107 (F): CA 57.540 57.540 57.193 0.347 RESID 107 (F): CB 40.200 40.200 41.029 -0.828 RESID 107 (F): H 8.860 8.860 8.566 0.294 RESID 108 (S): N 123.250 123.250 118.288 4.962 RESID 108 (S): C 171.430 171.430 173.156 -1.726 RESID 108 (S): CA 56.100 56.100 57.181 -1.081 RESID 108 (S): CB 65.720 65.720 65.473 0.247 RESID 108 (S): H 8.110 8.110 8.648 -0.538 RESID 109 (Y): N 117.840 117.840 122.386 -4.546 RESID 109 (Y): C 173.560 173.560 175.327 -1.767 RESID 109 (Y): CA 55.320 55.320 56.279 -0.959 RESID 109 (Y): CB 39.560 39.560 42.409 -2.849 RESID 109 (Y): H 8.480 8.480 8.621 -0.141 RESID 110 (G): N 106.400 106.400 108.406 -2.006 RESID 110 (G): C 171.350 171.350 171.421 -0.071 RESID 110 (G): CA 46.160 46.160 43.700 2.460 RESID 110 (G): H 8.980 8.980 8.626 0.354 RESID 111 (A): N 119.140 119.140 122.109 -2.969 RESID 111 (A): C 174.640 174.640 174.761 -0.121 RESID 111 (A): CA 50.970 50.970 50.204 0.766 RESID 111 (A): CB 22.150 22.150 22.701 -0.551 RESID 111 (A): H 8.390 8.390 7.606 0.784 RESID 112 (G): N 106.070 106.070 106.761 -0.691 RESID 112 (G): C 169.770 169.770 171.882 -2.112 RESID 112 (G): CA 45.270 45.270 44.409 0.861 RESID 112 (G): H 7.820 7.820 7.549 0.271 RESID 113 (L): N 116.370 116.370 120.403 -4.033 RESID 113 (L): C 175.090 175.090 176.148 -1.058 RESID 113 (L): CA 52.690 52.690 53.341 -0.651 RESID 113 (L): CB 46.560 46.560 45.100 1.460 RESID 113 (L): H 8.930 8.930 8.401 0.529 RESID 114 (Q): N 115.860 115.860 118.950 -3.090 RESID 114 (Q): C 176.910 176.910 174.651 2.259 RESID 114 (Q): CA 53.730 53.730 54.612 -0.882 RESID 114 (Q): CB 33.290 33.290 32.885 0.405 RESID 114 (Q): H 7.860 7.860 8.605 -0.745 RESID 115 (F): N 126.580 126.580 123.742 2.838 RESID 115 (F): C 175.740 175.740 172.780 2.960 RESID 115 (F): CA 55.200 55.200 57.513 -2.313 RESID 115 (F): CB 43.370 43.370 42.150 1.220 RESID 115 (F): H 9.750 9.750 8.692 1.058 RESID 116 (N): N 119.920 119.920 126.650 -6.730 RESID 116 (N): CA 51.200 51.200 50.644 0.556 RESID 116 (N): CB 40.650 40.650 40.963 -0.313 RESID 116 (N): H 9.450 9.450 8.336 1.114 RESID 117 (P): CA 63.700 63.700 61.600 2.100 RESID 118 (M): N 110.530 110.530 118.160 -7.630 RESID 118 (M): C 176.130 176.130 176.695 -0.565 RESID 118 (M): CA 53.980 53.980 56.857 -2.877 RESID 118 (M): CB 36.310 36.310 32.724 3.586 RESID 118 (M): H 7.310 7.310 8.216 -0.906 RESID 119 (E): N 120.320 120.320 116.271 4.049 RESID 119 (E): C 176.810 176.810 177.208 -0.398 RESID 119 (E): CA 59.600 59.600 57.384 2.216 RESID 119 (E): CB 29.150 29.150 29.231 -0.081 RESID 119 (E): H 9.120 9.120 8.784 0.336 RESID 120 (N): N 112.490 112.490 117.432 -4.942 RESID 120 (N): C 174.080 174.080 176.651 -2.571 RESID 120 (N): CA 53.400 53.400 55.361 -1.961 RESID 120 (N): CB 38.830 38.830 38.327 0.503 RESID 120 (N): H 8.430 8.430 8.695 -0.265 RESID 121 (V): N 117.760 117.760 113.601 4.159 RESID 121 (V): C 174.750 174.750 175.182 -0.432 RESID 121 (V): CA 60.690 60.690 61.879 -1.189 RESID 121 (V): CB 34.900 34.900 30.889 4.011 RESID 121 (V): H 7.500 7.500 7.256 0.244 RESID 122 (A): N 127.190 127.190 123.581 3.609 RESID 122 (A): C 175.140 175.140 175.817 -0.677 RESID 122 (A): CA 49.390 49.390 50.582 -1.192 RESID 122 (A): CB 22.820 22.820 21.921 0.899 RESID 122 (A): H 8.230 8.230 7.374 0.856 RESID 123 (L): N 120.270 120.270 116.361 3.909 RESID 123 (L): C 174.310 174.310 174.709 -0.399 RESID 123 (L): CA 53.660 53.660 53.442 0.218 RESID 123 (L): CB 44.510 44.510 45.524 -1.014 RESID 123 (L): H 8.910 8.910 8.564 0.346 RESID 124 (D): N 127.350 127.350 119.619 7.731 RESID 124 (D): C 171.830 171.830 174.164 -2.334 RESID 124 (D): CA 53.820 53.820 52.858 0.962 RESID 124 (D): CB 47.490 47.490 45.691 1.799 RESID 124 (D): H 8.580 8.580 8.055 0.525 RESID 125 (F): N 123.390 123.390 120.793 2.597 RESID 125 (F): C 174.130 174.130 174.863 -0.733 RESID 125 (F): CA 55.660 55.660 56.400 -0.740 RESID 125 (F): CB 42.700 42.700 42.443 0.257 RESID 125 (F): H 8.670 8.670 8.224 0.446 RESID 126 (S): N 118.680 118.680 117.962 0.718 RESID 126 (S): C 169.980 169.980 172.841 -2.861 RESID 126 (S): CA 58.120 58.120 56.755 1.365 RESID 126 (S): CB 66.950 66.950 66.648 0.302 RESID 126 (S): H 9.390 9.390 8.874 0.516 RESID 127 (Y): N 119.080 119.080 118.259 0.821 RESID 127 (Y): C 174.390 174.390 173.796 0.594 RESID 127 (Y): CA 55.440 55.440 55.213 0.227 RESID 127 (Y): CB 43.100 43.100 41.939 1.161 RESID 127 (Y): H 8.610 8.610 8.524 0.086 RESID 128 (E): N 130.070 130.070 121.384 8.686 RESID 128 (E): C 172.590 172.590 174.856 -2.266 RESID 128 (E): CA 54.130 54.130 54.319 -0.189 RESID 128 (E): CB 33.500 33.500 33.960 -0.460 RESID 128 (E): H 8.510 8.510 8.861 -0.351 RESID 129 (Q): N 128.670 128.670 126.974 1.696 RESID 129 (Q): C 173.690 173.690 174.678 -0.988 RESID 129 (Q): CA 53.210 53.210 54.466 -1.256 RESID 129 (Q): CB 31.050 31.050 32.569 -1.519 RESID 129 (Q): H 9.330 9.330 8.863 0.467 RESID 130 (S): N 118.630 118.630 122.382 -3.752 RESID 130 (S): C 174.210 174.210 174.124 0.086 RESID 130 (S): CA 56.450 56.450 57.159 -0.709 RESID 130 (S): CB 66.260 66.260 66.085 0.175 RESID 130 (S): H 8.580 8.580 8.164 0.416 RESID 131 (R): N 126.850 126.850 123.361 3.489 RESID 131 (R): C 174.740 174.740 176.266 -1.526 RESID 131 (R): CA 55.340 55.340 55.742 -0.402 RESID 131 (R): CB 30.910 30.910 31.595 -0.685 RESID 131 (R): H 7.690 7.690 8.959 -1.269 RESID 132 (I): N 129.470 129.470 125.403 4.067 RESID 132 (I): C 175.500 175.500 175.464 0.036 RESID 132 (I): CA 58.890 58.890 61.097 -2.207 RESID 132 (I): CB 38.320 38.320 37.741 0.579 RESID 132 (I): H 8.730 8.730 8.646 0.084 RESID 133 (R): N 127.220 127.220 128.357 -1.137 RESID 133 (R): CA 58.110 58.110 55.420 2.690 RESID 133 (R): CB 27.320 27.320 30.881 -3.562 RESID 133 (R): H 9.400 9.400 8.205 1.195 RESID 134 (S): C 173.290 173.290 173.363 -0.073 RESID 134 (S): CA 58.490 58.490 60.387 -1.897 RESID 134 (S): CB 62.860 62.860 63.139 -0.279 RESID 135 (V): N 124.810 124.810 119.968 4.842 RESID 135 (V): C 174.650 174.650 174.081 0.569 RESID 135 (V): CA 61.870 61.870 61.298 0.572 RESID 135 (V): CB 32.060 32.060 34.423 -2.363 RESID 135 (V): H 8.270 8.270 7.321 0.949 RESID 136 (D): N 127.750 127.750 126.024 1.726 RESID 136 (D): C 175.130 175.130 175.470 -0.340 RESID 136 (D): CA 54.220 54.220 53.011 1.209 RESID 136 (D): CB 41.750 41.750 43.657 -1.907 RESID 136 (D): H 8.010 8.010 8.515 -0.505 RESID 137 (V): N 124.520 124.520 124.436 0.084 RESID 137 (V): C 174.690 174.690 174.908 -0.218 RESID 137 (V): CA 60.450 60.450 61.366 -0.916 RESID 137 (V): CB 32.800 32.800 33.306 -0.506 RESID 137 (V): H 8.720 8.720 7.776 0.944 RESID 138 (G): N 116.920 116.920 115.312 1.608 RESID 138 (G): C 172.930 172.930 173.061 -0.131 RESID 138 (G): CA 44.480 44.480 44.479 0.001 RESID 138 (G): H 8.240 8.240 8.651 -0.411 RESID 139 (T): N 125.070 125.070 123.080 1.990 RESID 139 (T): C 171.920 171.920 173.383 -1.463 RESID 139 (T): CA 60.890 60.890 61.214 -0.324 RESID 139 (T): CB 70.290 70.290 71.688 -1.397 RESID 139 (T): H 8.710 8.710 8.044 0.666 RESID 140 (W): N 125.840 125.840 125.922 -0.082 RESID 140 (W): C 175.070 175.070 173.791 1.279 RESID 140 (W): CA 55.130 55.130 54.911 0.219 RESID 140 (W): CB 32.100 32.100 31.668 0.432 RESID 140 (W): H 8.330 8.330 7.866 0.464 RESID 141 (I): N 123.240 123.240 123.225 0.015 RESID 141 (I): C 174.870 174.870 173.444 1.426 RESID 141 (I): CA 60.390 60.390 58.737 1.653 RESID 141 (I): CB 40.630 40.630 42.429 -1.799 RESID 141 (I): H 8.980 8.980 8.829 0.151 RESID 142 (A): N 127.680 127.680 128.795 -1.115 RESID 142 (A): C 175.700 175.700 175.490 0.210 RESID 142 (A): CA 50.530 50.530 49.675 0.855 RESID 142 (A): CB 22.210 22.210 22.226 -0.016 RESID 142 (A): H 8.350 8.350 8.140 0.210 RESID 143 (G): N 109.030 109.030 109.444 -0.414 RESID 143 (G): C 172.090 172.090 171.337 0.753 RESID 143 (G): CA 45.430 45.430 44.055 1.375 RESID 143 (G): H 9.520 9.520 8.072 1.448 RESID 144 (V): N 114.110 114.110 120.660 -6.550 RESID 144 (V): C 174.010 174.010 174.170 -0.160 RESID 144 (V): CA 58.270 58.270 59.282 -1.012 RESID 144 (V): CB 35.490 35.490 35.804 -0.314 RESID 144 (V): H 8.750 8.750 8.323 0.427 RESID 145 (G): N 107.360 107.360 114.345 -6.985 RESID 145 (G): C 171.210 171.210 171.687 -0.477 RESID 145 (G): CA 46.770 46.770 44.903 1.867 RESID 145 (G): H 8.590 8.590 8.564 0.026 RESID 146 (Y): N 121.960 121.960 115.000 6.960 RESID 146 (Y): C 172.440 172.440 173.400 -0.960 RESID 146 (Y): CA 55.250 55.250 55.341 -0.091 RESID 146 (Y): CB 44.270 44.270 40.932 3.337 RESID 146 (Y): H 8.370 8.370 7.913 0.457 RESID 147 (R): N 129.590 129.590 118.982 10.608 RESID 147 (R): C 173.850 173.850 176.020 -2.170 RESID 147 (R): CA 53.360 53.360 54.425 -1.065 RESID 147 (R): CB 32.420 32.420 32.884 -0.464 RESID 147 (R): H 7.690 7.690 8.411 -0.721 N HA C CA CB H RESID 3 (S): 5.402 ----- -0.403 -0.277 -0.762 1.117 RESID 4 (T): -2.466 ----- 1.514 0.321 -0.486 0.245 RESID 5 (V): 3.595 ----- 0.082 -0.504 0.645 0.797 RESID 6 (T): -6.227 ----- -0.174 -2.214 -0.810 0.817 RESID 7 (G): -5.172 ----- 0.408 0.579 ----- 0.430 RESID 8 (G): -3.118 ----- 1.317 1.125 ----- 1.356 RESID 9 (Y): 5.177 ----- -0.762 1.958 -0.481 0.399 RESID 10 (A): 5.890 ----- -1.079 -1.893 -0.506 -1.964 RESID 11 (Q): -2.874 ----- 1.229 0.223 -0.460 0.174 RESID 12 (S): 3.701 ----- -0.659 1.484 -0.931 0.785 RESID 13 (D): -2.249 ----- -0.077 -0.966 0.197 1.048 RESID 14 (A): 0.932 ----- -0.378 -2.059 -0.401 0.259 RESID 15 (Q): -0.480 ----- 0.288 2.197 -2.130 -0.325 RESID 16 (G): 3.177 ----- 0.607 -0.340 ----- 0.139 RESID 17 (Q): 1.499 ----- 1.103 -2.400 5.480 -0.539 RESID 18 (M): 3.395 ----- 1.744 1.233 -0.641 0.525 RESID 19 (N): -1.977 ----- -0.416 0.162 0.069 -0.476 RESID 20 (K): 0.200 ----- 0.545 -1.582 -1.492 -0.126 RESID 21 (M): 3.798 ----- 0.109 0.266 -2.958 0.812 RESID 22 (G): 3.855 ----- 1.650 -0.028 ----- 0.196 RESID 23 (G): 11.333 ----- 0.038 2.126 ----- -0.160 RESID 24 (F): -2.018 ----- -1.911 -1.557 0.141 0.596 RESID 25 (N): -5.435 ----- -1.319 -1.048 4.080 0.759 RESID 26 (L): 1.610 ----- 0.022 -0.066 1.236 0.959 RESID 27 (K): -1.835 ----- -0.081 0.535 0.216 0.652 RESID 28 (Y): -0.094 ----- -2.295 0.047 -0.105 -0.236 RESID 29 (R): 7.892 ----- -1.394 -0.911 -0.996 0.666 RESID 30 (Y): 4.105 ----- -0.392 0.101 1.597 0.840 RESID 31 (E): 5.405 ----- -2.206 -0.827 2.272 -0.113 RESID 32 (E): -0.994 ----- 1.026 -0.195 -2.360 0.588 RESID 33 (D): 0.029 ----- 0.371 2.039 -1.499 0.062 RESID 34 (N): -2.125 ----- -2.221 -1.884 -0.584 -0.142 RESID 35 (S): -0.867 ----- ----- -4.600 1.511 -0.713 RESID 36 (P): ----- ----- ----- 1.362 -1.182 ----- RESID 37 (L): 1.923 ----- -0.885 -0.777 1.294 -0.241 RESID 38 (G): 8.904 ----- -0.915 0.309 ----- 1.015 RESID 39 (V): -8.488 ----- -3.694 -2.990 2.683 -0.587 RESID 40 (I): -1.776 ----- -3.433 -0.882 2.980 0.618 RESID 41 (G): -0.709 ----- 0.008 -0.905 ----- 0.428 RESID 42 (S): -0.835 ----- -0.764 0.039 -3.779 0.944 RESID 43 (F): 9.539 ----- -2.390 -0.493 -0.593 0.692 RESID 44 (T): 9.626 ----- -1.572 0.718 -1.315 0.329 RESID 45 (Y): -0.784 ----- -1.749 -0.153 -1.083 -0.490 RESID 46 (T): -2.379 ----- -2.596 -2.499 1.583 0.270 RESID 47 (E): -11.864 ----- ----- -0.386 -1.225 -0.955 RESID 49 (S): ----- ----- ----- 0.364 -0.127 165.523 RESID 50 (R): -1.186 ----- 1.300 1.317 -2.458 -0.040 RESID 51 (T): 2.731 ----- -0.080 0.331 ----- 0.078 RESID 52 (A): ----- ----- ----- -0.979 0.798 166.981 RESID 53 (S): -5.046 ----- -0.019 1.378 -1.059 0.288 RESID 54 (S): -2.569 ----- -1.746 -1.381 0.055 -0.584 RESID 55 (G): 3.144 ----- ----- -0.629 ----- 0.566 RESID 56 (D): ----- ----- ----- -1.027 2.699 167.924 RESID 57 (Y): 11.901 ----- ----- -2.463 2.261 -0.239 RESID 59 (K): ----- ----- ----- -3.334 0.890 ----- RESID 60 (N): 7.338 ----- 1.352 0.700 -1.304 0.557 RESID 61 (Q): 3.083 ----- -1.252 -0.122 1.688 0.209 RESID 62 (Y): 0.636 ----- -1.923 0.492 -2.420 0.022 RESID 63 (Y): -0.074 ----- -0.051 -0.846 -0.630 0.612 RESID 64 (G): -1.949 ----- 2.077 0.449 ----- 0.284 RESID 65 (I): 3.234 ----- -0.483 0.222 -1.081 0.642 RESID 66 (T): -2.800 ----- -0.453 -0.465 1.487 0.589 RESID 67 (A): -3.294 ----- 1.135 0.796 -0.407 0.910 RESID 68 (G): -2.790 ----- ----- 1.231 ----- 0.693 RESID 69 (P): ----- ----- ----- -0.221 -0.227 ----- RESID 70 (A): -7.244 ----- -0.276 -1.706 -0.037 -0.987 RESID 71 (Y): 1.951 ----- -0.178 -1.044 -0.742 0.568 RESID 72 (R): 2.434 ----- -0.414 1.023 -1.001 0.626 RESID 73 (I): 2.244 ----- -0.219 2.627 -0.907 -0.272 RESID 74 (N): -10.115 ----- -0.462 -3.224 -1.688 -0.842 RESID 75 (D): -5.349 ----- -1.165 3.074 -0.891 0.383 RESID 76 (W): -2.729 ----- 1.073 -1.228 2.731 -0.355 RESID 77 (A): 3.222 ----- -1.678 0.876 1.914 0.530 RESID 78 (S): -2.053 ----- -3.808 -3.256 1.030 0.541 RESID 79 (I): 3.383 ----- -1.682 -0.892 0.000 0.676 RESID 80 (Y): -0.957 ----- -0.809 0.436 -0.433 0.172 RESID 81 (G): -2.290 ----- -1.732 -0.105 ----- -0.220 RESID 82 (V): -8.060 ----- 0.555 -0.854 -0.546 -0.275 RESID 83 (V): -2.715 ----- -0.222 -0.484 1.417 0.641 RESID 84 (G): -2.932 ----- -0.628 2.310 ----- 0.125 RESID 85 (V): 3.096 ----- -2.636 -1.834 1.505 0.910 RESID 86 (G): -1.192 ----- 0.287 -0.426 ----- 0.388 RESID 87 (Y): 3.749 ----- 0.696 1.060 0.516 1.273 RESID 88 (G): 4.904 ----- -1.684 0.591 ----- -0.669 RESID 89 (K): 0.397 ----- ----- -0.186 ----- -0.448 RESID 90 (F): ----- ----- 1.262 -2.058 -1.348 ----- RESID 91 (Q): -4.440 ----- ----- 0.915 -2.299 0.655 RESID 94 (E): 54.337 ----- ----- 1.387 -1.677 ----- RESID 95 (Y): -3.722 ----- ----- 0.032 -0.583 -1.117 RESID 97 (T): ----- ----- ----- 1.136 ----- 166.738 RESID 98 (Y): -0.461 ----- -1.147 -2.890 -0.161 -0.568 RESID 101 (D): ----- ----- ----- 0.374 -3.470 168.037 RESID 102 (T): 1.257 ----- 0.701 -0.906 -1.687 0.052 RESID 103 (S): -0.391 ----- 0.914 0.165 ----- -0.368 RESID 104 (D): -4.251 ----- -1.342 -0.181 -0.678 -0.053 RESID 105 (Y): -2.371 ----- 1.357 -0.379 0.398 0.307 RESID 106 (G): 0.222 ----- 0.294 0.440 ----- 0.450 RESID 107 (F): 3.164 ----- 0.124 0.347 -0.828 0.294 RESID 108 (S): 4.962 ----- -1.726 -1.081 0.247 -0.538 RESID 109 (Y): -4.546 ----- -1.767 -0.959 -2.849 -0.141 RESID 110 (G): -2.006 ----- -0.071 2.460 ----- 0.354 RESID 111 (A): -2.969 ----- -0.121 0.766 -0.551 0.784 RESID 112 (G): -0.691 ----- -2.112 0.861 ----- 0.271 RESID 113 (L): -4.033 ----- -1.058 -0.651 1.460 0.529 RESID 114 (Q): -3.090 ----- 2.259 -0.882 0.405 -0.745 RESID 115 (F): 2.838 ----- 2.960 -2.313 1.220 1.058 RESID 116 (N): -6.730 ----- ----- 0.556 -0.313 1.114 RESID 117 (P): ----- ----- ----- 2.100 ----- ----- RESID 118 (M): -7.630 ----- -0.565 -2.877 3.586 -0.906 RESID 119 (E): 4.049 ----- -0.398 2.216 -0.081 0.336 RESID 120 (N): -4.942 ----- -2.571 -1.961 0.503 -0.265 RESID 121 (V): 4.159 ----- -0.432 -1.189 4.011 0.244 RESID 122 (A): 3.609 ----- -0.677 -1.192 0.899 0.856 RESID 123 (L): 3.909 ----- -0.399 0.218 -1.014 0.346 RESID 124 (D): 7.731 ----- -2.334 0.962 1.799 0.525 RESID 125 (F): 2.597 ----- -0.733 -0.740 0.257 0.446 RESID 126 (S): 0.718 ----- -2.861 1.365 0.302 0.516 RESID 127 (Y): 0.821 ----- 0.594 0.227 1.161 0.086 RESID 128 (E): 8.686 ----- -2.266 -0.189 -0.460 -0.351 RESID 129 (Q): 1.696 ----- -0.988 -1.256 -1.519 0.467 RESID 130 (S): -3.752 ----- 0.086 -0.709 0.175 0.416 RESID 131 (R): 3.489 ----- -1.526 -0.402 -0.685 -1.269 RESID 132 (I): 4.067 ----- 0.036 -2.207 0.579 0.084 RESID 133 (R): -1.137 ----- ----- 2.690 -3.562 1.195 RESID 134 (S): ----- ----- -0.073 -1.897 -0.279 ----- RESID 135 (V): 4.842 ----- 0.569 0.572 -2.363 0.949 RESID 136 (D): 1.726 ----- -0.340 1.209 -1.907 -0.505 RESID 137 (V): 0.084 ----- -0.218 -0.916 -0.506 0.944 RESID 138 (G): 1.608 ----- -0.131 0.001 ----- -0.411 RESID 139 (T): 1.990 ----- -1.463 -0.324 -1.397 0.666 RESID 140 (W): -0.082 ----- 1.279 0.219 0.432 0.464 RESID 141 (I): 0.015 ----- 1.426 1.653 -1.799 0.151 RESID 142 (A): -1.115 ----- 0.210 0.855 -0.016 0.210 RESID 143 (G): -0.414 ----- 0.753 1.375 ----- 1.448 RESID 144 (V): -6.550 ----- -0.160 -1.012 -0.314 0.427 RESID 145 (G): -6.985 ----- -0.477 1.867 ----- 0.026 RESID 146 (Y): 6.960 ----- -0.960 -0.091 3.337 0.457 RESID 147 (R): 10.608 ----- -2.170 -1.065 -0.464 -0.721 DATA CS_STAT_INFO N RMS: 6.549 ppm Count: 128 Average Difference: -0.748 +/- 6.531 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.355 ppm Count: 119 Average Difference: 0.447 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 139 Average Difference: 0.197 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 114 Average Difference: 0.073 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 32.517 ppm Count: 132 Average Difference: -6.542 +/- 31.973 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 113.363 0.917 RESID 2 (T): C 173.570 173.570 172.691 0.879 RESID 2 (T): CA 61.040 61.040 60.946 0.094 RESID 2 (T): CB 71.930 71.930 71.771 0.159 RESID 2 (T): H 8.490 8.490 7.996 0.494 RESID 3 (S): N 122.430 122.430 116.452 5.978 RESID 3 (S): C 172.590 172.590 172.968 -0.378 RESID 3 (S): CA 56.760 56.760 57.655 -0.895 RESID 3 (S): CB 65.480 65.480 66.560 -1.080 RESID 3 (S): H 9.000 9.000 8.381 0.619 RESID 4 (T): N 117.240 117.240 116.546 0.694 RESID 4 (T): C 174.640 174.640 172.991 1.649 RESID 4 (T): CA 61.390 61.390 61.397 -0.007 RESID 4 (T): CB 70.680 70.680 71.572 -0.892 RESID 4 (T): H 8.610 8.610 8.156 0.454 RESID 5 (V): N 129.440 129.440 124.235 5.205 RESID 5 (V): C 174.770 174.770 174.591 0.179 RESID 5 (V): CA 59.760 59.760 60.362 -0.602 RESID 5 (V): CB 33.490 33.490 33.811 -0.321 RESID 5 (V): H 8.750 8.750 7.930 0.820 RESID 6 (T): N 116.430 116.430 121.383 -4.953 RESID 6 (T): C 172.930 172.930 173.037 -0.107 RESID 6 (T): CA 58.590 58.590 59.407 -0.817 RESID 6 (T): CB 70.930 70.930 70.806 0.124 RESID 6 (T): H 8.890 8.890 8.585 0.305 RESID 7 (G): N 105.590 105.590 112.753 -7.163 RESID 7 (G): C 172.430 172.430 172.186 0.244 RESID 7 (G): CA 44.320 44.320 43.785 0.535 RESID 7 (G): H 8.760 8.760 8.474 0.286 RESID 8 (G): N 106.530 106.530 110.021 -3.491 RESID 8 (G): C 173.030 173.030 171.543 1.487 RESID 8 (G): CA 45.930 45.930 45.118 0.812 RESID 8 (G): H 9.100 9.100 8.155 0.945 RESID 9 (Y): N 121.730 121.730 120.578 1.152 RESID 9 (Y): C 172.390 172.390 173.230 -0.840 RESID 9 (Y): CA 56.840 56.840 56.019 0.821 RESID 9 (Y): CB 41.080 41.080 42.666 -1.586 RESID 9 (Y): H 8.410 8.410 8.256 0.154 RESID 10 (A): N 128.460 128.460 127.117 1.343 RESID 10 (A): C 174.020 174.020 174.804 -0.784 RESID 10 (A): CA 48.210 48.210 49.482 -1.272 RESID 10 (A): CB 22.220 22.220 22.819 -0.599 RESID 10 (A): H 6.910 6.910 8.123 -1.213 RESID 11 (Q): N 118.830 118.830 120.397 -1.567 RESID 11 (Q): C 175.650 175.650 174.943 0.707 RESID 11 (Q): CA 53.830 53.830 53.487 0.343 RESID 11 (Q): CB 32.060 32.060 32.519 -0.459 RESID 11 (Q): H 8.100 8.100 8.509 -0.409 RESID 12 (S): N 124.200 124.200 118.224 5.976 RESID 12 (S): C 172.710 172.710 174.017 -1.307 RESID 12 (S): CA 57.190 57.190 56.288 0.902 RESID 12 (S): CB 64.180 64.180 65.648 -1.468 RESID 12 (S): H 9.160 9.160 8.407 0.753 RESID 13 (D): N 124.950 124.950 127.923 -2.973 RESID 13 (D): C 174.860 174.860 175.090 -0.230 RESID 13 (D): CA 52.960 52.960 54.437 -1.477 RESID 13 (D): CB 42.920 42.920 41.828 1.092 RESID 13 (D): H 9.070 9.070 8.139 0.931 RESID 14 (A): N 128.730 128.730 126.556 2.174 RESID 14 (A): C 176.230 176.230 176.714 -0.484 RESID 14 (A): CA 49.810 49.810 51.515 -1.705 RESID 14 (A): CB 19.500 19.500 20.692 -1.192 RESID 14 (A): H 8.560 8.560 8.075 0.485 RESID 15 (Q): N 122.750 122.750 122.234 0.516 RESID 15 (Q): C 176.660 176.660 176.561 0.099 RESID 15 (Q): CA 57.120 57.120 54.602 2.518 RESID 15 (Q): CB 28.160 28.160 30.544 -2.384 RESID 15 (Q): H 8.340 8.340 8.592 -0.252 RESID 16 (G): N 112.800 112.800 109.073 3.727 RESID 16 (G): C 174.400 174.400 174.312 0.088 RESID 16 (G): CA 45.180 45.180 45.636 -0.456 RESID 16 (G): H 8.650 8.650 8.541 0.109 RESID 17 (Q): N 119.300 119.300 118.585 0.715 RESID 17 (Q): C 175.720 175.720 174.457 1.263 RESID 17 (Q): CA 54.600 54.600 57.188 -2.588 RESID 17 (Q): CB 32.800 32.800 27.839 4.961 RESID 17 (Q): H 8.080 8.080 8.661 -0.581 RESID 18 (M): N 120.170 120.170 115.264 4.906 RESID 18 (M): C 175.400 175.400 173.915 1.485 RESID 18 (M): CA 55.980 55.980 54.670 1.310 RESID 18 (M): CB 35.590 35.590 36.228 -0.638 RESID 18 (M): H 8.370 8.370 7.622 0.748 RESID 19 (N): N 117.900 117.900 119.233 -1.333 RESID 19 (N): C 174.400 174.400 174.430 -0.030 RESID 19 (N): CA 52.300 52.300 51.936 0.364 RESID 19 (N): CB 39.400 39.400 39.547 -0.147 RESID 19 (N): H 7.990 7.990 8.493 -0.503 RESID 20 (K): N 120.800 120.800 119.978 0.822 RESID 20 (K): C 176.410 176.410 176.134 0.276 RESID 20 (K): CA 55.700 55.700 57.093 -1.393 RESID 20 (K): CB 31.900 31.900 33.502 -1.602 RESID 20 (K): H 8.340 8.340 8.447 -0.107 RESID 21 (M): N 120.500 120.500 117.972 2.528 RESID 21 (M): C 175.270 175.270 175.463 -0.193 RESID 21 (M): CA 54.800 54.800 54.599 0.201 RESID 21 (M): CB 34.730 34.730 37.145 -2.415 RESID 21 (M): H 8.580 8.580 7.878 0.702 RESID 22 (G): N 111.280 111.280 107.966 3.314 RESID 22 (G): C 174.030 174.030 172.096 1.934 RESID 22 (G): CA 43.810 43.810 43.861 -0.051 RESID 22 (G): H 8.430 8.430 8.339 0.091 RESID 23 (G): N 120.170 120.170 109.128 11.042 RESID 23 (G): C 171.850 171.850 171.760 0.090 RESID 23 (G): CA 46.150 46.150 43.730 2.420 RESID 23 (G): H 8.180 8.180 7.543 0.637 RESID 24 (F): N 121.370 121.370 120.490 0.880 RESID 24 (F): C 171.570 171.570 174.550 -2.980 RESID 24 (F): CA 54.730 54.730 56.736 -2.006 RESID 24 (F): CB 43.510 43.510 41.989 1.522 RESID 24 (F): H 9.230 9.230 8.419 0.811 RESID 25 (N): N 118.950 118.950 120.871 -1.921 RESID 25 (N): C 172.080 172.080 173.297 -1.217 RESID 25 (N): CA 50.870 50.870 51.898 -1.028 RESID 25 (N): CB 46.450 46.450 42.239 4.210 RESID 25 (N): H 8.520 8.520 8.512 0.008 RESID 26 (L): N 126.150 126.150 124.564 1.586 RESID 26 (L): C 175.620 175.620 174.336 1.284 RESID 26 (L): CA 53.490 53.490 53.138 0.352 RESID 26 (L): CB 46.630 46.630 45.752 0.878 RESID 26 (L): H 9.340 9.340 7.752 1.588 RESID 27 (K): N 117.980 117.980 125.607 -7.627 RESID 27 (K): C 175.120 175.120 174.563 0.557 RESID 27 (K): CA 55.190 55.190 54.263 0.927 RESID 27 (K): CB 36.570 36.570 36.599 -0.029 RESID 27 (K): H 8.850 8.850 8.560 0.290 RESID 28 (Y): N 120.820 120.820 121.064 -0.244 RESID 28 (Y): C 172.480 172.480 173.273 -0.793 RESID 28 (Y): CA 56.280 56.280 54.928 1.352 RESID 28 (Y): CB 41.900 41.900 42.550 -0.649 RESID 28 (Y): H 8.430 8.430 8.449 -0.019 RESID 29 (R): N 129.660 129.660 118.174 11.486 RESID 29 (R): C 172.780 172.780 173.979 -1.199 RESID 29 (R): CA 53.000 53.000 54.545 -1.545 RESID 29 (R): CB 34.010 34.010 34.222 -0.212 RESID 29 (R): H 8.670 8.670 8.086 0.584 RESID 30 (Y): N 127.210 127.210 121.181 6.029 RESID 30 (Y): C 175.000 175.000 175.609 -0.609 RESID 30 (Y): CA 56.830 56.830 56.685 0.145 RESID 30 (Y): CB 42.140 42.140 40.957 1.183 RESID 30 (Y): H 8.930 8.930 8.334 0.596 RESID 31 (E): N 128.090 128.090 123.497 4.593 RESID 31 (E): C 174.250 174.250 175.952 -1.702 RESID 31 (E): CA 54.630 54.630 55.993 -1.363 RESID 31 (E): CB 32.490 32.490 30.957 1.533 RESID 31 (E): H 8.170 8.170 8.310 -0.140 RESID 32 (E): N 122.610 122.610 125.099 -2.489 RESID 32 (E): C 176.920 176.920 176.154 0.766 RESID 32 (E): CA 54.570 54.570 54.489 0.081 RESID 32 (E): CB 30.770 30.770 32.891 -2.121 RESID 32 (E): H 9.120 9.120 8.640 0.480 RESID 33 (D): N 121.920 121.920 121.338 0.582 RESID 33 (D): C 176.990 176.990 176.086 0.904 RESID 33 (D): CA 55.870 55.870 53.466 2.404 RESID 33 (D): CB 40.270 40.270 41.696 -1.426 RESID 33 (D): H 8.600 8.600 8.474 0.126 RESID 34 (N): N 115.300 115.300 116.296 -0.996 RESID 34 (N): C 174.280 174.280 176.365 -2.085 RESID 34 (N): CA 53.360 53.360 55.530 -2.170 RESID 34 (N): CB 37.950 37.950 38.704 -0.754 RESID 34 (N): H 8.420 8.420 8.656 -0.236 RESID 35 (S): N 112.970 112.970 113.292 -0.322 RESID 35 (S): CA 54.260 54.260 58.382 -4.122 RESID 35 (S): CB 64.920 64.920 63.071 1.849 RESID 35 (S): H 7.270 7.270 8.059 -0.789 RESID 36 (P): CA 63.360 63.360 62.405 0.955 RESID 36 (P): CB 31.470 31.470 32.888 -1.418 RESID 37 (L): N 123.000 123.000 122.252 0.748 RESID 37 (L): C 176.300 176.300 177.494 -1.194 RESID 37 (L): CA 53.840 53.840 54.380 -0.540 RESID 37 (L): CB 43.690 43.690 42.673 1.017 RESID 37 (L): H 7.910 7.910 8.348 -0.438 RESID 38 (G): N 117.320 117.320 108.042 9.278 RESID 38 (G): C 172.340 172.340 173.684 -1.344 RESID 38 (G): CA 44.430 44.430 44.585 -0.155 RESID 38 (G): H 9.110 9.110 8.172 0.938 RESID 39 (V): N 116.550 116.550 125.882 -9.332 RESID 39 (V): C 171.720 171.720 175.614 -3.894 RESID 39 (V): CA 59.000 59.000 61.650 -2.650 RESID 39 (V): CB 35.610 35.610 32.545 3.064 RESID 39 (V): H 7.980 7.980 7.954 0.026 RESID 40 (I): N 125.640 125.640 121.991 3.649 RESID 40 (I): C 171.600 171.600 174.478 -2.878 RESID 40 (I): CA 58.540 58.540 58.410 0.130 RESID 40 (I): CB 44.130 44.130 41.140 2.990 RESID 40 (I): H 9.160 9.160 8.395 0.765 RESID 41 (G): N 111.830 111.830 110.923 0.907 RESID 41 (G): C 172.000 172.000 172.209 -0.209 RESID 41 (G): CA 43.150 43.150 44.447 -1.297 RESID 41 (G): H 8.930 8.930 7.996 0.934 RESID 42 (S): N 116.940 116.940 117.484 -0.544 RESID 42 (S): C 172.100 172.100 172.598 -0.498 RESID 42 (S): CA 56.220 56.220 56.487 -0.267 RESID 42 (S): CB 62.920 62.920 66.878 -3.958 RESID 42 (S): H 9.190 9.190 8.400 0.790 RESID 43 (F): N 129.230 129.230 116.530 12.700 RESID 43 (F): C 172.920 172.920 174.049 -1.129 RESID 43 (F): CA 55.960 55.960 55.522 0.438 RESID 43 (F): CB 42.430 42.430 42.217 0.213 RESID 43 (F): H 9.300 9.300 8.178 1.122 RESID 44 (T): N 126.530 126.530 116.985 9.545 RESID 44 (T): C 171.340 171.340 173.131 -1.791 RESID 44 (T): CA 60.410 60.410 61.115 -0.705 RESID 44 (T): CB 70.220 70.220 71.927 -1.707 RESID 44 (T): H 8.820 8.820 8.265 0.555 RESID 45 (Y): N 125.840 125.840 124.490 1.350 RESID 45 (Y): C 174.000 174.000 175.735 -1.735 RESID 45 (Y): CA 55.670 55.670 56.798 -1.128 RESID 45 (Y): CB 41.000 41.000 41.785 -0.785 RESID 45 (Y): H 8.210 8.210 8.743 -0.533 RESID 46 (T): N 117.670 117.670 119.674 -2.004 RESID 46 (T): C 171.910 171.910 174.336 -2.426 RESID 46 (T): CA 58.720 58.720 61.094 -2.374 RESID 46 (T): CB 71.710 71.710 70.798 0.912 RESID 46 (T): H 8.550 8.550 8.805 -0.255 RESID 47 (E): N 112.160 112.160 124.111 -11.951 RESID 47 (E): CA 54.580 54.580 55.652 -1.072 RESID 47 (E): CB 32.670 32.670 34.313 -1.643 RESID 47 (E): H 8.170 8.170 9.027 -0.857 RESID 49 (S): CA 58.210 58.210 57.945 0.265 RESID 49 (S): CB 64.070 64.070 64.147 -0.077 RESID 49 (S): H 174.130 174.130 8.881 165.249 RESID 50 (R): N 124.000 124.000 125.753 -1.753 RESID 50 (R): C 176.270 176.270 176.245 0.025 RESID 50 (R): CA 55.960 55.960 57.389 -1.429 RESID 50 (R): CB 30.980 30.980 30.646 0.334 RESID 50 (R): H 8.600 8.600 8.869 -0.269 RESID 51 (T): N 115.720 115.720 111.423 4.297 RESID 51 (T): C 174.400 174.400 173.332 1.068 RESID 51 (T): CA 61.820 61.820 60.429 1.391 RESID 51 (T): H 8.240 8.240 7.625 0.615 RESID 52 (A): CA 52.000 52.000 51.728 0.272 RESID 52 (A): CB 18.800 18.800 19.077 -0.277 RESID 52 (A): H 175.230 175.230 8.329 166.901 RESID 53 (S): N 113.990 113.990 119.802 -5.812 RESID 53 (S): C 175.360 175.360 174.069 1.291 RESID 53 (S): CA 58.350 58.350 57.437 0.913 RESID 53 (S): CB 62.930 62.930 65.800 -2.870 RESID 53 (S): H 8.000 8.000 8.034 -0.034 RESID 54 (S): N 113.510 113.510 118.417 -4.907 RESID 54 (S): C 173.880 173.880 176.030 -2.150 RESID 54 (S): CA 58.500 58.500 60.493 -1.993 RESID 54 (S): CB 62.960 62.960 63.554 -0.594 RESID 54 (S): H 8.050 8.050 8.580 -0.530 RESID 55 (G): N 112.640 112.640 107.794 4.846 RESID 55 (G): CA 44.200 44.200 45.030 -0.830 RESID 55 (G): H 8.140 8.140 7.852 0.288 RESID 56 (D): CA 54.100 54.100 53.434 0.666 RESID 56 (D): CB 41.000 41.000 40.313 0.687 RESID 56 (D): H 175.600 175.600 7.902 167.698 RESID 57 (Y): N 121.140 121.140 121.682 -0.542 RESID 57 (Y): CA 57.280 57.280 57.498 -0.218 RESID 57 (Y): CB 38.400 38.400 40.781 -2.381 RESID 57 (Y): H 8.150 8.150 8.133 0.017 RESID 59 (K): CA 55.410 55.410 58.000 -2.590 RESID 59 (K): CB 34.220 34.220 32.825 1.395 RESID 60 (N): N 122.740 122.740 115.196 7.544 RESID 60 (N): C 175.260 175.260 173.221 2.039 RESID 60 (N): CA 52.200 52.200 51.564 0.636 RESID 60 (N): CB 40.230 40.230 41.422 -1.192 RESID 60 (N): H 8.360 8.360 7.477 0.883 RESID 61 (Q): N 120.450 120.450 118.068 2.382 RESID 61 (Q): C 172.500 172.500 174.111 -1.611 RESID 61 (Q): CA 54.740 54.740 54.322 0.418 RESID 61 (Q): CB 34.840 34.840 33.700 1.140 RESID 61 (Q): H 8.530 8.530 8.024 0.506 RESID 62 (Y): N 123.620 123.620 119.686 3.934 RESID 62 (Y): C 171.430 171.430 174.838 -3.408 RESID 62 (Y): CA 56.840 56.840 56.314 0.526 RESID 62 (Y): CB 39.930 39.930 41.987 -2.057 RESID 62 (Y): H 8.610 8.610 8.599 0.011 RESID 63 (Y): N 123.920 123.920 123.828 0.092 RESID 63 (Y): C 174.280 174.280 173.902 0.378 RESID 63 (Y): CA 54.580 54.580 55.717 -1.137 RESID 63 (Y): CB 41.320 41.320 42.832 -1.512 RESID 63 (Y): H 8.400 8.400 8.930 -0.530 RESID 64 (G): N 107.510 107.510 113.907 -6.397 RESID 64 (G): C 174.090 174.090 171.120 2.970 RESID 64 (G): CA 44.570 44.570 43.575 0.995 RESID 64 (G): H 8.760 8.760 8.003 0.757 RESID 65 (I): N 128.470 128.470 125.119 3.351 RESID 65 (I): C 174.350 174.350 173.825 0.525 RESID 65 (I): CA 59.960 59.960 59.071 0.889 RESID 65 (I): CB 39.740 39.740 41.347 -1.607 RESID 65 (I): H 8.900 8.900 8.059 0.841 RESID 66 (T): N 115.890 115.890 119.557 -3.667 RESID 66 (T): C 172.600 172.600 173.085 -0.485 RESID 66 (T): CA 58.670 58.670 59.612 -0.943 RESID 66 (T): CB 73.100 73.100 71.798 1.302 RESID 66 (T): H 8.900 8.900 8.496 0.404 RESID 67 (A): N 119.730 119.730 123.136 -3.406 RESID 67 (A): C 176.670 176.670 175.522 1.148 RESID 67 (A): CA 51.500 51.500 50.338 1.162 RESID 67 (A): CB 22.060 22.060 22.794 -0.734 RESID 67 (A): H 9.370 9.370 8.477 0.893 RESID 68 (G): N 104.240 104.240 106.509 -2.269 RESID 68 (G): CA 45.920 45.920 44.163 1.757 RESID 68 (G): H 8.900 8.900 8.062 0.838 RESID 69 (P): CA 61.040 61.040 61.145 -0.105 RESID 69 (P): CB 32.690 32.690 32.835 -0.145 RESID 70 (A): N 120.220 120.220 127.514 -7.294 RESID 70 (A): C 175.590 175.590 175.979 -0.389 RESID 70 (A): CA 49.490 49.490 51.137 -1.647 RESID 70 (A): CB 20.980 20.980 21.050 -0.070 RESID 70 (A): H 7.870 7.870 8.805 -0.935 RESID 71 (Y): N 126.080 126.080 123.967 2.113 RESID 71 (Y): C 174.090 174.090 174.491 -0.401 RESID 71 (Y): CA 56.120 56.120 56.833 -0.713 RESID 71 (Y): CB 41.920 41.920 42.863 -0.943 RESID 71 (Y): H 9.780 9.780 8.590 1.190 RESID 72 (R): N 131.410 131.410 123.773 7.637 RESID 72 (R): C 174.160 174.160 175.334 -1.174 RESID 72 (R): CA 56.020 56.020 54.748 1.272 RESID 72 (R): CB 29.620 29.620 31.155 -1.535 RESID 72 (R): H 8.770 8.770 7.368 1.402 RESID 73 (I): N 129.550 129.550 123.925 5.625 RESID 73 (I): C 175.730 175.730 174.946 0.784 RESID 73 (I): CA 62.950 62.950 61.643 1.307 RESID 73 (I): CB 38.510 38.510 38.775 -0.265 RESID 73 (I): H 8.400 8.400 8.528 -0.128 RESID 74 (N): N 114.870 114.870 124.941 -10.071 RESID 74 (N): C 174.860 174.860 174.624 0.236 RESID 74 (N): CA 51.830 51.830 54.138 -2.308 RESID 74 (N): CB 36.840 36.840 39.490 -2.650 RESID 74 (N): H 7.920 7.920 8.642 -0.722 RESID 75 (D): N 113.980 113.980 118.564 -4.584 RESID 75 (D): C 175.820 175.820 175.724 0.096 RESID 75 (D): CA 56.920 56.920 53.710 3.210 RESID 75 (D): CB 40.230 40.230 40.997 -0.767 RESID 75 (D): H 8.320 8.320 8.056 0.264 RESID 76 (W): N 113.600 113.600 124.393 -10.793 RESID 76 (W): C 176.310 176.310 174.974 1.336 RESID 76 (W): CA 55.410 55.410 58.553 -3.143 RESID 76 (W): CB 31.160 31.160 27.654 3.506 RESID 76 (W): H 7.970 7.970 8.676 -0.706 RESID 77 (A): N 125.520 125.520 119.713 5.807 RESID 77 (A): C 175.620 175.620 176.426 -0.806 RESID 77 (A): CA 52.070 52.070 51.617 0.453 RESID 77 (A): CB 21.140 21.140 19.430 1.710 RESID 77 (A): H 7.740 7.740 7.911 -0.171 RESID 78 (S): N 114.140 114.140 116.091 -1.951 RESID 78 (S): C 170.060 170.060 173.393 -3.333 RESID 78 (S): CA 57.250 57.250 59.599 -2.349 RESID 78 (S): CB 65.320 65.320 64.072 1.248 RESID 78 (S): H 8.100 8.100 7.814 0.286 RESID 79 (I): N 120.650 120.650 124.206 -3.556 RESID 79 (I): C 172.470 172.470 174.148 -1.678 RESID 79 (I): CA 58.450 58.450 60.425 -1.975 RESID 79 (I): CB 42.100 42.100 41.118 0.981 RESID 79 (I): H 8.960 8.960 7.651 1.309 RESID 80 (Y): N 120.580 120.580 124.661 -4.081 RESID 80 (Y): C 173.000 173.000 175.279 -2.279 RESID 80 (Y): CA 55.980 55.980 56.079 -0.099 RESID 80 (Y): CB 41.030 41.030 42.192 -1.162 RESID 80 (Y): H 8.360 8.360 8.608 -0.248 RESID 81 (G): N 106.140 106.140 109.582 -3.442 RESID 81 (G): C 170.920 170.920 172.081 -1.161 RESID 81 (G): CA 44.000 44.000 43.926 0.074 RESID 81 (G): H 8.050 8.050 8.328 -0.278 RESID 82 (V): N 111.380 111.380 117.938 -6.558 RESID 82 (V): C 174.370 174.370 174.167 0.203 RESID 82 (V): CA 58.180 58.180 59.282 -1.102 RESID 82 (V): CB 35.440 35.440 35.696 -0.256 RESID 82 (V): H 8.490 8.490 8.551 -0.061 RESID 83 (V): N 113.660 113.660 117.531 -3.871 RESID 83 (V): C 174.680 174.680 174.764 -0.084 RESID 83 (V): CA 59.090 59.090 59.212 -0.122 RESID 83 (V): CB 36.020 36.020 34.679 1.341 RESID 83 (V): H 8.970 8.970 8.402 0.568 RESID 84 (G): N 108.310 108.310 110.811 -2.501 RESID 84 (G): C 171.440 171.440 171.876 -0.436 RESID 84 (G): CA 46.770 46.770 44.574 2.196 RESID 84 (G): H 8.480 8.480 8.935 -0.455 RESID 85 (V): N 122.520 122.520 116.096 6.424 RESID 85 (V): C 172.560 172.560 174.718 -2.158 RESID 85 (V): CA 59.170 59.170 59.213 -0.043 RESID 85 (V): CB 35.810 35.810 33.817 1.993 RESID 85 (V): H 8.920 8.920 8.008 0.912 RESID 86 (G): N 113.360 113.360 112.262 1.098 RESID 86 (G): C 172.210 172.210 172.168 0.042 RESID 86 (G): CA 43.280 43.280 43.499 -0.219 RESID 86 (G): H 8.880 8.880 7.769 1.111 RESID 87 (Y): N 123.830 123.830 122.466 1.364 RESID 87 (Y): C 174.030 174.030 175.368 -1.338 RESID 87 (Y): CA 55.930 55.930 56.154 -0.224 RESID 87 (Y): CB 42.030 42.030 42.250 -0.220 RESID 87 (Y): H 9.310 9.310 8.912 0.398 RESID 88 (G): N 112.300 112.300 109.833 2.467 RESID 88 (G): C 170.620 170.620 172.341 -1.721 RESID 88 (G): CA 44.400 44.400 43.709 0.691 RESID 88 (G): H 8.000 8.000 8.819 -0.819 RESID 89 (K): N 122.410 122.410 123.647 -1.237 RESID 89 (K): CA 54.480 54.480 54.540 -0.060 RESID 89 (K): H 8.230 8.230 8.354 -0.124 RESID 90 (F): C 175.190 175.190 174.285 0.905 RESID 90 (F): CA 55.030 55.030 56.695 -1.665 RESID 90 (F): CB 40.510 40.510 42.181 -1.671 RESID 91 (Q): N 122.380 122.380 127.720 -5.340 RESID 91 (Q): CA 55.330 55.330 54.356 0.974 RESID 91 (Q): CB 29.700 29.700 31.495 -1.796 RESID 91 (Q): H 8.370 8.370 7.576 0.794 RESID 94 (E): N 175.780 175.780 120.762 55.018 RESID 94 (E): CA 57.030 57.030 55.478 1.552 RESID 94 (E): CB 29.460 29.460 30.372 -0.912 RESID 95 (Y): N 120.240 120.240 121.699 -1.459 RESID 95 (Y): CA 55.290 55.290 57.233 -1.943 RESID 95 (Y): CB 37.730 37.730 36.936 0.794 RESID 95 (Y): H 7.830 7.830 9.125 -1.295 RESID 97 (T): CA 62.210 62.210 59.685 2.525 RESID 97 (T): H 174.320 174.320 7.816 166.504 RESID 98 (Y): N 122.540 122.540 122.883 -0.343 RESID 98 (Y): C 175.000 175.000 176.770 -1.770 RESID 98 (Y): CA 57.530 57.530 60.540 -3.010 RESID 98 (Y): CB 38.350 38.350 38.811 -0.461 RESID 98 (Y): H 8.040 8.040 8.614 -0.574 RESID 101 (D): CA 54.020 54.020 53.190 0.830 RESID 101 (D): CB 39.700 39.700 42.714 -3.014 RESID 101 (D): H 176.040 176.040 8.005 168.035 RESID 102 (T): N 117.650 117.650 115.866 1.784 RESID 102 (T): C 173.840 173.840 173.377 0.463 RESID 102 (T): CA 61.590 61.590 62.103 -0.513 RESID 102 (T): CB 69.970 69.970 70.535 -0.565 RESID 102 (T): H 8.520 8.520 8.438 0.082 RESID 103 (S): N 119.470 119.470 119.212 0.258 RESID 103 (S): C 173.580 173.580 173.239 0.341 RESID 103 (S): CA 57.310 57.310 57.292 0.018 RESID 103 (S): H 8.240 8.240 8.552 -0.312 RESID 104 (D): N 122.250 122.250 127.027 -4.777 RESID 104 (D): C 173.100 173.100 174.142 -1.042 RESID 104 (D): CA 53.600 53.600 54.083 -0.483 RESID 104 (D): CB 44.060 44.060 44.380 -0.320 RESID 104 (D): H 8.270 8.270 8.351 -0.081 RESID 105 (Y): N 116.040 116.040 124.137 -8.097 RESID 105 (Y): C 175.860 175.860 175.028 0.832 RESID 105 (Y): CA 55.550 55.550 56.534 -0.984 RESID 105 (Y): CB 41.630 41.630 40.289 1.341 RESID 105 (Y): H 8.560 8.560 8.639 -0.079 RESID 106 (G): N 108.500 108.500 111.217 -2.717 RESID 106 (G): C 172.030 172.030 171.074 0.956 RESID 106 (G): CA 44.490 44.490 43.974 0.516 RESID 106 (G): H 9.190 9.190 7.614 1.576 RESID 107 (F): N 121.420 121.420 119.399 2.021 RESID 107 (F): C 175.430 175.430 175.264 0.166 RESID 107 (F): CA 57.540 57.540 57.325 0.215 RESID 107 (F): CB 40.200 40.200 41.242 -1.042 RESID 107 (F): H 8.860 8.860 8.567 0.293 RESID 108 (S): N 123.250 123.250 118.708 4.542 RESID 108 (S): C 171.430 171.430 173.227 -1.797 RESID 108 (S): CA 56.100 56.100 57.183 -1.083 RESID 108 (S): CB 65.720 65.720 65.862 -0.142 RESID 108 (S): H 8.110 8.110 8.543 -0.433 RESID 109 (Y): N 117.840 117.840 119.412 -1.572 RESID 109 (Y): C 173.560 173.560 173.430 0.130 RESID 109 (Y): CA 55.320 55.320 55.715 -0.395 RESID 109 (Y): CB 39.560 39.560 41.779 -2.219 RESID 109 (Y): H 8.480 8.480 8.295 0.185 RESID 110 (G): N 106.400 106.400 106.483 -0.083 RESID 110 (G): C 171.350 171.350 171.324 0.026 RESID 110 (G): CA 46.160 46.160 44.280 1.880 RESID 110 (G): H 8.980 8.980 8.498 0.482 RESID 111 (A): N 119.140 119.140 119.836 -0.696 RESID 111 (A): C 174.640 174.640 174.974 -0.334 RESID 111 (A): CA 50.970 50.970 50.541 0.429 RESID 111 (A): CB 22.150 22.150 22.720 -0.570 RESID 111 (A): H 8.390 8.390 7.449 0.941 RESID 112 (G): N 106.070 106.070 107.015 -0.945 RESID 112 (G): C 169.770 169.770 171.738 -1.968 RESID 112 (G): CA 45.270 45.270 44.569 0.701 RESID 112 (G): H 7.820 7.820 8.362 -0.542 RESID 113 (L): N 116.370 116.370 120.129 -3.759 RESID 113 (L): C 175.090 175.090 175.517 -0.427 RESID 113 (L): CA 52.690 52.690 53.962 -1.272 RESID 113 (L): CB 46.560 46.560 46.726 -0.166 RESID 113 (L): H 8.930 8.930 8.515 0.415 RESID 114 (Q): N 115.860 115.860 120.741 -4.881 RESID 114 (Q): C 176.910 176.910 174.079 2.831 RESID 114 (Q): CA 53.730 53.730 54.598 -0.868 RESID 114 (Q): CB 33.290 33.290 33.264 0.026 RESID 114 (Q): H 7.860 7.860 8.398 -0.538 RESID 115 (F): N 126.580 126.580 125.524 1.056 RESID 115 (F): C 175.740 175.740 172.466 3.274 RESID 115 (F): CA 55.200 55.200 55.805 -0.605 RESID 115 (F): CB 43.370 43.370 41.376 1.994 RESID 115 (F): H 9.750 9.750 8.518 1.232 RESID 116 (N): N 119.920 119.920 123.955 -4.035 RESID 116 (N): CA 51.200 51.200 50.088 1.112 RESID 116 (N): CB 40.650 40.650 39.821 0.829 RESID 116 (N): H 9.450 9.450 7.855 1.595 RESID 117 (P): CA 63.700 63.700 61.520 2.180 RESID 118 (M): N 110.530 110.530 118.390 -7.860 RESID 118 (M): C 176.130 176.130 176.940 -0.810 RESID 118 (M): CA 53.980 53.980 57.039 -3.059 RESID 118 (M): CB 36.310 36.310 32.858 3.451 RESID 118 (M): H 7.310 7.310 8.123 -0.813 RESID 119 (E): N 120.320 120.320 116.147 4.173 RESID 119 (E): C 176.810 176.810 176.824 -0.014 RESID 119 (E): CA 59.600 59.600 57.194 2.406 RESID 119 (E): CB 29.150 29.150 29.114 0.036 RESID 119 (E): H 9.120 9.120 8.852 0.268 RESID 120 (N): N 112.490 112.490 118.039 -5.549 RESID 120 (N): C 174.080 174.080 176.373 -2.293 RESID 120 (N): CA 53.400 53.400 55.251 -1.851 RESID 120 (N): CB 38.830 38.830 38.009 0.821 RESID 120 (N): H 8.430 8.430 8.676 -0.246 RESID 121 (V): N 117.760 117.760 114.075 3.685 RESID 121 (V): C 174.750 174.750 175.297 -0.547 RESID 121 (V): CA 60.690 60.690 61.999 -1.309 RESID 121 (V): CB 34.900 34.900 29.891 5.009 RESID 121 (V): H 7.500 7.500 7.286 0.214 RESID 122 (A): N 127.190 127.190 123.642 3.548 RESID 122 (A): C 175.140 175.140 175.479 -0.339 RESID 122 (A): CA 49.390 49.390 50.718 -1.329 RESID 122 (A): CB 22.820 22.820 21.849 0.971 RESID 122 (A): H 8.230 8.230 7.304 0.926 RESID 123 (L): N 120.270 120.270 122.817 -2.547 RESID 123 (L): C 174.310 174.310 175.468 -1.158 RESID 123 (L): CA 53.660 53.660 53.357 0.303 RESID 123 (L): CB 44.510 44.510 45.267 -0.757 RESID 123 (L): H 8.910 8.910 8.246 0.664 RESID 124 (D): N 127.350 127.350 120.954 6.396 RESID 124 (D): C 171.830 171.830 174.287 -2.457 RESID 124 (D): CA 53.820 53.820 52.450 1.370 RESID 124 (D): CB 47.490 47.490 44.768 2.722 RESID 124 (D): H 8.580 8.580 8.055 0.525 RESID 125 (F): N 123.390 123.390 123.494 -0.104 RESID 125 (F): C 174.130 174.130 174.697 -0.567 RESID 125 (F): CA 55.660 55.660 56.258 -0.598 RESID 125 (F): CB 42.700 42.700 42.954 -0.254 RESID 125 (F): H 8.670 8.670 8.425 0.245 RESID 126 (S): N 118.680 118.680 116.020 2.660 RESID 126 (S): C 169.980 169.980 172.312 -2.332 RESID 126 (S): CA 58.120 58.120 57.146 0.974 RESID 126 (S): CB 66.950 66.950 67.052 -0.102 RESID 126 (S): H 9.390 9.390 8.271 1.119 RESID 127 (Y): N 119.080 119.080 119.075 0.005 RESID 127 (Y): C 174.390 174.390 173.528 0.862 RESID 127 (Y): CA 55.440 55.440 55.057 0.383 RESID 127 (Y): CB 43.100 43.100 41.843 1.257 RESID 127 (Y): H 8.610 8.610 8.363 0.247 RESID 128 (E): N 130.070 130.070 122.108 7.962 RESID 128 (E): C 172.590 172.590 174.869 -2.279 RESID 128 (E): CA 54.130 54.130 54.105 0.025 RESID 128 (E): CB 33.500 33.500 33.697 -0.197 RESID 128 (E): H 8.510 8.510 8.712 -0.202 RESID 129 (Q): N 128.670 128.670 123.646 5.024 RESID 129 (Q): C 173.690 173.690 174.964 -1.274 RESID 129 (Q): CA 53.210 53.210 53.381 -0.171 RESID 129 (Q): CB 31.050 31.050 32.892 -1.842 RESID 129 (Q): H 9.330 9.330 8.557 0.773 RESID 130 (S): N 118.630 118.630 118.386 0.244 RESID 130 (S): C 174.210 174.210 174.056 0.154 RESID 130 (S): CA 56.450 56.450 57.412 -0.962 RESID 130 (S): CB 66.260 66.260 64.870 1.390 RESID 130 (S): H 8.580 8.580 8.085 0.495 RESID 131 (R): N 126.850 126.850 124.836 2.014 RESID 131 (R): C 174.740 174.740 176.166 -1.426 RESID 131 (R): CA 55.340 55.340 55.708 -0.368 RESID 131 (R): CB 30.910 30.910 31.889 -0.979 RESID 131 (R): H 7.690 7.690 8.667 -0.977 RESID 132 (I): N 129.470 129.470 126.574 2.896 RESID 132 (I): C 175.500 175.500 176.397 -0.897 RESID 132 (I): CA 58.890 58.890 61.562 -2.672 RESID 132 (I): CB 38.320 38.320 37.343 0.977 RESID 132 (I): H 8.730 8.730 8.741 -0.011 RESID 133 (R): N 127.220 127.220 128.772 -1.552 RESID 133 (R): CA 58.110 58.110 55.694 2.416 RESID 133 (R): CB 27.320 27.320 31.503 -4.183 RESID 133 (R): H 9.400 9.400 8.279 1.121 RESID 134 (S): C 173.290 173.290 173.609 -0.319 RESID 134 (S): CA 58.490 58.490 59.801 -1.311 RESID 134 (S): CB 62.860 62.860 63.027 -0.167 RESID 135 (V): N 124.810 124.810 115.299 9.511 RESID 135 (V): C 174.650 174.650 174.231 0.419 RESID 135 (V): CA 61.870 61.870 60.487 1.383 RESID 135 (V): CB 32.060 32.060 34.433 -2.373 RESID 135 (V): H 8.270 8.270 7.238 1.032 RESID 136 (D): N 127.750 127.750 124.584 3.166 RESID 136 (D): C 175.130 175.130 175.661 -0.531 RESID 136 (D): CA 54.220 54.220 53.020 1.200 RESID 136 (D): CB 41.750 41.750 43.309 -1.559 RESID 136 (D): H 8.010 8.010 8.377 -0.367 RESID 137 (V): N 124.520 124.520 124.081 0.439 RESID 137 (V): C 174.690 174.690 175.462 -0.772 RESID 137 (V): CA 60.450 60.450 61.096 -0.646 RESID 137 (V): CB 32.800 32.800 33.520 -0.720 RESID 137 (V): H 8.720 8.720 7.756 0.964 RESID 138 (G): N 116.920 116.920 114.308 2.612 RESID 138 (G): C 172.930 172.930 173.015 -0.085 RESID 138 (G): CA 44.480 44.480 44.273 0.207 RESID 138 (G): H 8.240 8.240 8.456 -0.216 RESID 139 (T): N 125.070 125.070 121.877 3.193 RESID 139 (T): C 171.920 171.920 173.045 -1.125 RESID 139 (T): CA 60.890 60.890 61.243 -0.353 RESID 139 (T): CB 70.290 70.290 71.659 -1.369 RESID 139 (T): H 8.710 8.710 8.417 0.293 RESID 140 (W): N 125.840 125.840 129.757 -3.917 RESID 140 (W): C 175.070 175.070 173.749 1.321 RESID 140 (W): CA 55.130 55.130 55.927 -0.797 RESID 140 (W): CB 32.100 32.100 33.132 -1.032 RESID 140 (W): H 8.330 8.330 8.703 -0.373 RESID 141 (I): N 123.240 123.240 127.143 -3.903 RESID 141 (I): C 174.870 174.870 172.787 2.083 RESID 141 (I): CA 60.390 60.390 59.013 1.377 RESID 141 (I): CB 40.630 40.630 42.226 -1.596 RESID 141 (I): H 8.980 8.980 8.208 0.772 RESID 142 (A): N 127.680 127.680 128.733 -1.053 RESID 142 (A): C 175.700 175.700 175.479 0.221 RESID 142 (A): CA 50.530 50.530 50.012 0.518 RESID 142 (A): CB 22.210 22.210 22.692 -0.482 RESID 142 (A): H 8.350 8.350 8.483 -0.133 RESID 143 (G): N 109.030 109.030 109.209 -0.179 RESID 143 (G): C 172.090 172.090 171.869 0.221 RESID 143 (G): CA 45.430 45.430 44.143 1.287 RESID 143 (G): H 9.520 9.520 8.127 1.393 RESID 144 (V): N 114.110 114.110 116.287 -2.177 RESID 144 (V): C 174.010 174.010 174.718 -0.708 RESID 144 (V): CA 58.270 58.270 58.627 -0.357 RESID 144 (V): CB 35.490 35.490 34.412 1.078 RESID 144 (V): H 8.750 8.750 8.546 0.204 RESID 145 (G): N 107.360 107.360 111.363 -4.003 RESID 145 (G): C 171.210 171.210 171.751 -0.541 RESID 145 (G): CA 46.770 46.770 44.731 2.039 RESID 145 (G): H 8.590 8.590 8.292 0.298 RESID 146 (Y): N 121.960 121.960 114.644 7.316 RESID 146 (Y): C 172.440 172.440 173.544 -1.104 RESID 146 (Y): CA 55.250 55.250 55.371 -0.121 RESID 146 (Y): CB 44.270 44.270 41.827 2.443 RESID 146 (Y): H 8.370 8.370 7.850 0.520 RESID 147 (R): N 129.590 129.590 120.921 8.669 RESID 147 (R): C 173.850 173.850 175.159 -1.309 RESID 147 (R): CA 53.360 53.360 54.239 -0.879 RESID 147 (R): CB 32.420 32.420 33.897 -1.477 RESID 147 (R): H 7.690 7.690 8.420 -0.730 N HA C CA CB H RESID 3 (S): 5.978 ----- -0.378 -0.895 -1.080 0.619 RESID 4 (T): 0.694 ----- 1.649 -0.007 -0.892 0.454 RESID 5 (V): 5.205 ----- 0.179 -0.602 -0.321 0.820 RESID 6 (T): -4.953 ----- -0.107 -0.817 0.124 0.305 RESID 7 (G): -7.163 ----- 0.244 0.535 ----- 0.286 RESID 8 (G): -3.491 ----- 1.487 0.812 ----- 0.945 RESID 9 (Y): 1.152 ----- -0.840 0.821 -1.586 0.154 RESID 10 (A): 1.343 ----- -0.784 -1.272 -0.599 -1.213 RESID 11 (Q): -1.567 ----- 0.707 0.343 -0.459 -0.409 RESID 12 (S): 5.976 ----- -1.307 0.902 -1.468 0.753 RESID 13 (D): -2.973 ----- -0.230 -1.477 1.092 0.931 RESID 14 (A): 2.174 ----- -0.484 -1.705 -1.192 0.485 RESID 15 (Q): 0.516 ----- 0.099 2.518 -2.384 -0.252 RESID 16 (G): 3.727 ----- 0.088 -0.456 ----- 0.109 RESID 17 (Q): 0.715 ----- 1.263 -2.588 4.961 -0.581 RESID 18 (M): 4.906 ----- 1.485 1.310 -0.638 0.748 RESID 19 (N): -1.333 ----- -0.030 0.364 -0.147 -0.503 RESID 20 (K): 0.822 ----- 0.276 -1.393 -1.602 -0.107 RESID 21 (M): 2.528 ----- -0.193 0.201 -2.415 0.702 RESID 22 (G): 3.314 ----- 1.934 -0.051 ----- 0.091 RESID 23 (G): 11.042 ----- 0.090 2.420 ----- 0.637 RESID 24 (F): 0.880 ----- -2.980 -2.006 1.522 0.811 RESID 25 (N): -1.921 ----- -1.217 -1.028 4.210 0.008 RESID 26 (L): 1.586 ----- 1.284 0.352 0.878 1.588 RESID 27 (K): -7.627 ----- 0.557 0.927 -0.029 0.290 RESID 28 (Y): -0.244 ----- -0.793 1.352 -0.649 -0.019 RESID 29 (R): 11.486 ----- -1.199 -1.545 -0.212 0.584 RESID 30 (Y): 6.029 ----- -0.609 0.145 1.183 0.596 RESID 31 (E): 4.593 ----- -1.702 -1.363 1.533 -0.140 RESID 32 (E): -2.489 ----- 0.766 0.081 -2.121 0.480 RESID 33 (D): 0.582 ----- 0.904 2.404 -1.426 0.126 RESID 34 (N): -0.996 ----- -2.085 -2.170 -0.754 -0.236 RESID 35 (S): -0.322 ----- ----- -4.122 1.849 -0.789 RESID 36 (P): ----- ----- ----- 0.955 -1.418 ----- RESID 37 (L): 0.748 ----- -1.194 -0.540 1.017 -0.438 RESID 38 (G): 9.278 ----- -1.344 -0.155 ----- 0.938 RESID 39 (V): -9.332 ----- -3.894 -2.650 3.064 0.026 RESID 40 (I): 3.649 ----- -2.878 0.130 2.990 0.765 RESID 41 (G): 0.907 ----- -0.209 -1.297 ----- 0.934 RESID 42 (S): -0.544 ----- -0.498 -0.267 -3.958 0.790 RESID 43 (F): 12.700 ----- -1.129 0.438 0.213 1.122 RESID 44 (T): 9.545 ----- -1.791 -0.705 -1.707 0.555 RESID 45 (Y): 1.350 ----- -1.735 -1.128 -0.785 -0.533 RESID 46 (T): -2.004 ----- -2.426 -2.374 0.912 -0.255 RESID 47 (E): -11.951 ----- ----- -1.072 -1.643 -0.857 RESID 49 (S): ----- ----- ----- 0.265 -0.077 165.249 RESID 50 (R): -1.753 ----- 0.025 -1.429 0.334 -0.269 RESID 51 (T): 4.297 ----- 1.068 1.391 ----- 0.615 RESID 52 (A): ----- ----- ----- 0.272 -0.277 166.901 RESID 53 (S): -5.812 ----- 1.291 0.913 -2.870 -0.034 RESID 54 (S): -4.907 ----- -2.150 -1.993 -0.594 -0.530 RESID 55 (G): 4.846 ----- ----- -0.830 ----- 0.288 RESID 56 (D): ----- ----- ----- 0.666 0.687 167.698 RESID 57 (Y): -0.542 ----- ----- -0.218 -2.381 0.017 RESID 59 (K): ----- ----- ----- -2.590 1.395 ----- RESID 60 (N): 7.544 ----- 2.039 0.636 -1.192 0.883 RESID 61 (Q): 2.382 ----- -1.611 0.418 1.140 0.506 RESID 62 (Y): 3.934 ----- -3.408 0.526 -2.057 0.011 RESID 63 (Y): 0.092 ----- 0.378 -1.137 -1.512 -0.530 RESID 64 (G): -6.397 ----- 2.970 0.995 ----- 0.757 RESID 65 (I): 3.351 ----- 0.525 0.889 -1.607 0.841 RESID 66 (T): -3.667 ----- -0.485 -0.943 1.302 0.404 RESID 67 (A): -3.406 ----- 1.148 1.162 -0.734 0.893 RESID 68 (G): -2.269 ----- ----- 1.757 ----- 0.838 RESID 69 (P): ----- ----- ----- -0.105 -0.145 ----- RESID 70 (A): -7.294 ----- -0.389 -1.647 -0.070 -0.935 RESID 71 (Y): 2.113 ----- -0.401 -0.713 -0.943 1.190 RESID 72 (R): 7.637 ----- -1.174 1.272 -1.535 1.402 RESID 73 (I): 5.625 ----- 0.784 1.307 -0.265 -0.128 RESID 74 (N): -10.071 ----- 0.236 -2.308 -2.650 -0.722 RESID 75 (D): -4.584 ----- 0.096 3.210 -0.767 0.264 RESID 76 (W): -10.793 ----- 1.336 -3.143 3.506 -0.706 RESID 77 (A): 5.807 ----- -0.806 0.453 1.710 -0.171 RESID 78 (S): -1.951 ----- -3.333 -2.349 1.248 0.286 RESID 79 (I): -3.556 ----- -1.678 -1.975 0.981 1.309 RESID 80 (Y): -4.081 ----- -2.279 -0.099 -1.162 -0.248 RESID 81 (G): -3.442 ----- -1.161 0.074 ----- -0.278 RESID 82 (V): -6.558 ----- 0.203 -1.102 -0.256 -0.061 RESID 83 (V): -3.871 ----- -0.084 -0.122 1.341 0.568 RESID 84 (G): -2.501 ----- -0.436 2.196 ----- -0.455 RESID 85 (V): 6.424 ----- -2.158 -0.043 1.993 0.912 RESID 86 (G): 1.098 ----- 0.042 -0.219 ----- 1.111 RESID 87 (Y): 1.364 ----- -1.338 -0.224 -0.220 0.398 RESID 88 (G): 2.467 ----- -1.721 0.691 ----- -0.819 RESID 89 (K): -1.237 ----- ----- -0.060 ----- -0.124 RESID 90 (F): ----- ----- 0.905 -1.665 -1.671 ----- RESID 91 (Q): -5.340 ----- ----- 0.974 -1.796 0.794 RESID 94 (E): 55.018 ----- ----- 1.552 -0.912 ----- RESID 95 (Y): -1.459 ----- ----- -1.943 0.794 -1.295 RESID 97 (T): ----- ----- ----- 2.525 ----- 166.504 RESID 98 (Y): -0.343 ----- -1.770 -3.010 -0.461 -0.574 RESID 101 (D): ----- ----- ----- 0.830 -3.014 168.035 RESID 102 (T): 1.784 ----- 0.463 -0.513 -0.565 0.082 RESID 103 (S): 0.258 ----- 0.341 0.018 ----- -0.312 RESID 104 (D): -4.777 ----- -1.042 -0.483 -0.320 -0.081 RESID 105 (Y): -8.097 ----- 0.832 -0.984 1.341 -0.079 RESID 106 (G): -2.717 ----- 0.956 0.516 ----- 1.576 RESID 107 (F): 2.021 ----- 0.166 0.215 -1.042 0.293 RESID 108 (S): 4.542 ----- -1.797 -1.083 -0.142 -0.433 RESID 109 (Y): -1.572 ----- 0.130 -0.395 -2.219 0.185 RESID 110 (G): -0.083 ----- 0.026 1.880 ----- 0.482 RESID 111 (A): -0.696 ----- -0.334 0.429 -0.570 0.941 RESID 112 (G): -0.945 ----- -1.968 0.701 ----- -0.542 RESID 113 (L): -3.759 ----- -0.427 -1.272 -0.166 0.415 RESID 114 (Q): -4.881 ----- 2.831 -0.868 0.026 -0.538 RESID 115 (F): 1.056 ----- 3.274 -0.605 1.994 1.232 RESID 116 (N): -4.035 ----- ----- 1.112 0.829 1.595 RESID 117 (P): ----- ----- ----- 2.180 ----- ----- RESID 118 (M): -7.860 ----- -0.810 -3.059 3.451 -0.813 RESID 119 (E): 4.173 ----- -0.014 2.406 0.036 0.268 RESID 120 (N): -5.549 ----- -2.293 -1.851 0.821 -0.246 RESID 121 (V): 3.685 ----- -0.547 -1.309 5.009 0.214 RESID 122 (A): 3.548 ----- -0.339 -1.329 0.971 0.926 RESID 123 (L): -2.547 ----- -1.158 0.303 -0.757 0.664 RESID 124 (D): 6.396 ----- -2.457 1.370 2.722 0.525 RESID 125 (F): -0.104 ----- -0.567 -0.598 -0.254 0.245 RESID 126 (S): 2.660 ----- -2.332 0.974 -0.102 1.119 RESID 127 (Y): 0.005 ----- 0.862 0.383 1.257 0.247 RESID 128 (E): 7.962 ----- -2.279 0.025 -0.197 -0.202 RESID 129 (Q): 5.024 ----- -1.274 -0.171 -1.842 0.773 RESID 130 (S): 0.244 ----- 0.154 -0.962 1.390 0.495 RESID 131 (R): 2.014 ----- -1.426 -0.368 -0.979 -0.977 RESID 132 (I): 2.896 ----- -0.897 -2.672 0.977 -0.011 RESID 133 (R): -1.552 ----- ----- 2.416 -4.183 1.121 RESID 134 (S): ----- ----- -0.319 -1.311 -0.167 ----- RESID 135 (V): 9.511 ----- 0.419 1.383 -2.373 1.032 RESID 136 (D): 3.166 ----- -0.531 1.200 -1.559 -0.367 RESID 137 (V): 0.439 ----- -0.772 -0.646 -0.720 0.964 RESID 138 (G): 2.612 ----- -0.085 0.207 ----- -0.216 RESID 139 (T): 3.193 ----- -1.125 -0.353 -1.369 0.293 RESID 140 (W): -3.917 ----- 1.321 -0.797 -1.032 -0.373 RESID 141 (I): -3.903 ----- 2.083 1.377 -1.596 0.772 RESID 142 (A): -1.053 ----- 0.221 0.518 -0.482 -0.133 RESID 143 (G): -0.179 ----- 0.221 1.287 ----- 1.393 RESID 144 (V): -2.177 ----- -0.708 -0.357 1.078 0.204 RESID 145 (G): -4.003 ----- -0.541 2.039 ----- 0.298 RESID 146 (Y): 7.316 ----- -1.104 -0.121 2.443 0.520 RESID 147 (R): 8.669 ----- -1.309 -0.879 -1.477 -0.730 DATA CS_STAT_INFO N RMS: 6.799 ppm Count: 128 Average Difference: -0.722 +/- 6.788 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 119 Average Difference: 0.383 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 139 Average Difference: 0.155 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 114 Average Difference: 0.143 +/- 1.683 ppm DATA CS_STAT_INFO HN RMS: 32.486 ppm Count: 132 Average Difference: -6.556 +/- 31.939 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 120.320 -6.040 RESID 2 (T): C 173.570 173.570 173.835 -0.265 RESID 2 (T): CA 61.040 61.040 62.773 -1.733 RESID 2 (T): CB 71.930 71.930 69.972 1.958 RESID 2 (T): H 8.490 8.490 8.475 0.015 RESID 3 (S): N 122.430 122.430 118.983 3.447 RESID 3 (S): C 172.590 172.590 173.228 -0.638 RESID 3 (S): CA 56.760 56.760 57.557 -0.798 RESID 3 (S): CB 65.480 65.480 66.994 -1.514 RESID 3 (S): H 9.000 9.000 8.516 0.484 RESID 4 (T): N 117.240 117.240 118.871 -1.631 RESID 4 (T): C 174.640 174.640 173.144 1.496 RESID 4 (T): CA 61.390 61.390 61.027 0.363 RESID 4 (T): CB 70.680 70.680 70.827 -0.147 RESID 4 (T): H 8.610 8.610 8.296 0.314 RESID 5 (V): N 129.440 129.440 126.542 2.898 RESID 5 (V): C 174.770 174.770 174.779 -0.009 RESID 5 (V): CA 59.760 59.760 60.804 -1.044 RESID 5 (V): CB 33.490 33.490 33.747 -0.257 RESID 5 (V): H 8.750 8.750 7.964 0.786 RESID 6 (T): N 116.430 116.430 122.889 -6.459 RESID 6 (T): C 172.930 172.930 173.208 -0.278 RESID 6 (T): CA 58.590 58.590 61.190 -2.600 RESID 6 (T): CB 70.930 70.930 71.947 -1.017 RESID 6 (T): H 8.890 8.890 8.159 0.731 RESID 7 (G): N 105.590 105.590 110.952 -5.362 RESID 7 (G): C 172.430 172.430 172.148 0.282 RESID 7 (G): CA 44.320 44.320 43.728 0.592 RESID 7 (G): H 8.760 8.760 8.391 0.369 RESID 8 (G): N 106.530 106.530 109.890 -3.360 RESID 8 (G): C 173.030 173.030 171.583 1.447 RESID 8 (G): CA 45.930 45.930 45.012 0.918 RESID 8 (G): H 9.100 9.100 8.203 0.897 RESID 9 (Y): N 121.730 121.730 120.727 1.003 RESID 9 (Y): C 172.390 172.390 173.285 -0.895 RESID 9 (Y): CA 56.840 56.840 56.044 0.796 RESID 9 (Y): CB 41.080 41.080 42.562 -1.482 RESID 9 (Y): H 8.410 8.410 8.274 0.136 RESID 10 (A): N 128.460 128.460 127.885 0.575 RESID 10 (A): C 174.020 174.020 174.951 -0.931 RESID 10 (A): CA 48.210 48.210 49.364 -1.154 RESID 10 (A): CB 22.220 22.220 22.323 -0.103 RESID 10 (A): H 6.910 6.910 8.223 -1.313 RESID 11 (Q): N 118.830 118.830 123.559 -4.729 RESID 11 (Q): C 175.650 175.650 174.844 0.806 RESID 11 (Q): CA 53.830 53.830 53.806 0.024 RESID 11 (Q): CB 32.060 32.060 33.005 -0.945 RESID 11 (Q): H 8.100 8.100 8.352 -0.252 RESID 12 (S): N 124.200 124.200 120.839 3.361 RESID 12 (S): C 172.710 172.710 173.765 -1.055 RESID 12 (S): CA 57.190 57.190 55.903 1.287 RESID 12 (S): CB 64.180 64.180 65.844 -1.664 RESID 12 (S): H 9.160 9.160 8.671 0.488 RESID 13 (D): N 124.950 124.950 124.335 0.615 RESID 13 (D): C 174.860 174.860 175.075 -0.215 RESID 13 (D): CA 52.960 52.960 54.101 -1.141 RESID 13 (D): CB 42.920 42.920 42.601 0.319 RESID 13 (D): H 9.070 9.070 8.054 1.016 RESID 14 (A): N 128.730 128.730 127.709 1.021 RESID 14 (A): C 176.230 176.230 176.788 -0.558 RESID 14 (A): CA 49.810 49.810 51.655 -1.845 RESID 14 (A): CB 19.500 19.500 20.703 -1.203 RESID 14 (A): H 8.560 8.560 8.249 0.311 RESID 15 (Q): N 122.750 122.750 121.798 0.952 RESID 15 (Q): C 176.660 176.660 176.747 -0.087 RESID 15 (Q): CA 57.120 57.120 54.549 2.571 RESID 15 (Q): CB 28.160 28.160 30.422 -2.262 RESID 15 (Q): H 8.340 8.340 8.502 -0.162 RESID 16 (G): N 112.800 112.800 108.896 3.904 RESID 16 (G): C 174.400 174.400 174.638 -0.238 RESID 16 (G): CA 45.180 45.180 45.882 -0.702 RESID 16 (G): H 8.650 8.650 8.626 0.024 RESID 17 (Q): N 119.300 119.300 119.947 -0.647 RESID 17 (Q): C 175.720 175.720 175.064 0.656 RESID 17 (Q): CA 54.600 54.600 57.063 -2.463 RESID 17 (Q): CB 32.800 32.800 28.446 4.354 RESID 17 (Q): H 8.080 8.080 8.773 -0.693 RESID 18 (M): N 120.170 120.170 118.115 2.055 RESID 18 (M): C 175.400 175.400 174.323 1.077 RESID 18 (M): CA 55.980 55.980 54.516 1.464 RESID 18 (M): CB 35.590 35.590 34.578 1.012 RESID 18 (M): H 8.370 8.370 7.687 0.683 RESID 19 (N): N 117.900 117.900 118.971 -1.071 RESID 19 (N): C 174.400 174.400 174.987 -0.587 RESID 19 (N): CA 52.300 52.300 52.122 0.178 RESID 19 (N): CB 39.400 39.400 39.522 -0.122 RESID 19 (N): H 7.990 7.990 8.397 -0.407 RESID 20 (K): N 120.800 120.800 118.989 1.811 RESID 20 (K): C 176.410 176.410 175.735 0.675 RESID 20 (K): CA 55.700 55.700 56.841 -1.141 RESID 20 (K): CB 31.900 31.900 33.499 -1.599 RESID 20 (K): H 8.340 8.340 8.383 -0.043 RESID 21 (M): N 120.500 120.500 116.783 3.717 RESID 21 (M): C 175.270 175.270 174.994 0.276 RESID 21 (M): CA 54.800 54.800 54.463 0.337 RESID 21 (M): CB 34.730 34.730 37.693 -2.963 RESID 21 (M): H 8.580 8.580 7.780 0.800 RESID 22 (G): N 111.280 111.280 107.496 3.784 RESID 22 (G): C 174.030 174.030 171.972 2.058 RESID 22 (G): CA 43.810 43.810 43.622 0.188 RESID 22 (G): H 8.430 8.430 8.279 0.151 RESID 23 (G): N 120.170 120.170 108.027 12.143 RESID 23 (G): C 171.850 171.850 171.680 0.170 RESID 23 (G): CA 46.150 46.150 44.039 2.111 RESID 23 (G): H 8.180 8.180 7.540 0.640 RESID 24 (F): N 121.370 121.370 120.296 1.074 RESID 24 (F): C 171.570 171.570 174.485 -2.915 RESID 24 (F): CA 54.730 54.730 56.766 -2.036 RESID 24 (F): CB 43.510 43.510 41.955 1.555 RESID 24 (F): H 9.230 9.230 8.471 0.759 RESID 25 (N): N 118.950 118.950 120.993 -2.043 RESID 25 (N): C 172.080 172.080 173.267 -1.187 RESID 25 (N): CA 50.870 50.870 52.056 -1.186 RESID 25 (N): CB 46.450 46.450 42.344 4.106 RESID 25 (N): H 8.520 8.520 8.484 0.036 RESID 26 (L): N 126.150 126.150 125.459 0.691 RESID 26 (L): C 175.620 175.620 173.849 1.771 RESID 26 (L): CA 53.490 53.490 53.225 0.265 RESID 26 (L): CB 46.630 46.630 46.184 0.447 RESID 26 (L): H 9.340 9.340 7.674 1.666 RESID 27 (K): N 117.980 117.980 121.725 -3.745 RESID 27 (K): C 175.120 175.120 174.311 0.809 RESID 27 (K): CA 55.190 55.190 54.058 1.132 RESID 27 (K): CB 36.570 36.570 36.239 0.331 RESID 27 (K): H 8.850 8.850 8.284 0.566 RESID 28 (Y): N 120.820 120.820 119.141 1.679 RESID 28 (Y): C 172.480 172.480 175.010 -2.530 RESID 28 (Y): CA 56.280 56.280 56.414 -0.134 RESID 28 (Y): CB 41.900 41.900 42.149 -0.249 RESID 28 (Y): H 8.430 8.430 8.535 -0.105 RESID 29 (R): N 129.660 129.660 119.080 10.580 RESID 29 (R): C 172.780 172.780 175.191 -2.411 RESID 29 (R): CA 53.000 53.000 54.100 -1.100 RESID 29 (R): CB 34.010 34.010 34.833 -0.823 RESID 29 (R): H 8.670 8.670 8.467 0.203 RESID 30 (Y): N 127.210 127.210 121.794 5.416 RESID 30 (Y): C 175.000 175.000 174.774 0.226 RESID 30 (Y): CA 56.830 56.830 57.387 -0.557 RESID 30 (Y): CB 42.140 42.140 40.811 1.329 RESID 30 (Y): H 8.930 8.930 8.318 0.612 RESID 31 (E): N 128.090 128.090 123.019 5.071 RESID 31 (E): C 174.250 174.250 175.998 -1.748 RESID 31 (E): CA 54.630 54.630 56.042 -1.412 RESID 31 (E): CB 32.490 32.490 30.794 1.696 RESID 31 (E): H 8.170 8.170 8.270 -0.100 RESID 32 (E): N 122.610 122.610 124.716 -2.106 RESID 32 (E): C 176.920 176.920 174.860 2.060 RESID 32 (E): CA 54.570 54.570 55.144 -0.574 RESID 32 (E): CB 30.770 30.770 32.501 -1.731 RESID 32 (E): H 9.120 9.120 8.489 0.631 RESID 33 (D): N 121.920 121.920 121.030 0.890 RESID 33 (D): C 176.990 176.990 176.315 0.675 RESID 33 (D): CA 55.870 55.870 53.922 1.948 RESID 33 (D): CB 40.270 40.270 41.553 -1.283 RESID 33 (D): H 8.600 8.600 8.451 0.149 RESID 34 (N): N 115.300 115.300 117.026 -1.726 RESID 34 (N): C 174.280 174.280 176.419 -2.139 RESID 34 (N): CA 53.360 53.360 55.475 -2.115 RESID 34 (N): CB 37.950 37.950 38.856 -0.906 RESID 34 (N): H 8.420 8.420 8.588 -0.168 RESID 35 (S): N 112.970 112.970 113.248 -0.278 RESID 35 (S): CA 54.260 54.260 59.172 -4.912 RESID 35 (S): CB 64.920 64.920 62.952 1.968 RESID 35 (S): H 7.270 7.270 8.167 -0.897 RESID 36 (P): CA 63.360 63.360 62.210 1.150 RESID 36 (P): CB 31.470 31.470 32.592 -1.122 RESID 37 (L): N 123.000 123.000 123.410 -0.410 RESID 37 (L): C 176.300 176.300 177.499 -1.199 RESID 37 (L): CA 53.840 53.840 54.298 -0.458 RESID 37 (L): CB 43.690 43.690 42.913 0.777 RESID 37 (L): H 7.910 7.910 8.485 -0.575 RESID 38 (G): N 117.320 117.320 109.764 7.556 RESID 38 (G): C 172.340 172.340 173.367 -1.027 RESID 38 (G): CA 44.430 44.430 44.146 0.284 RESID 38 (G): H 9.110 9.110 8.115 0.995 RESID 39 (V): N 116.550 116.550 125.111 -8.561 RESID 39 (V): C 171.720 171.720 175.094 -3.374 RESID 39 (V): CA 59.000 59.000 61.446 -2.446 RESID 39 (V): CB 35.610 35.610 32.645 2.965 RESID 39 (V): H 7.980 7.980 8.401 -0.421 RESID 40 (I): N 125.640 125.640 128.650 -3.010 RESID 40 (I): C 171.600 171.600 173.934 -2.334 RESID 40 (I): CA 58.540 58.540 58.314 0.226 RESID 40 (I): CB 44.130 44.130 41.752 2.378 RESID 40 (I): H 9.160 9.160 8.397 0.763 RESID 41 (G): N 111.830 111.830 114.984 -3.154 RESID 41 (G): C 172.000 172.000 172.024 -0.024 RESID 41 (G): CA 43.150 43.150 44.509 -1.359 RESID 41 (G): H 8.930 8.930 8.466 0.464 RESID 42 (S): N 116.940 116.940 117.802 -0.862 RESID 42 (S): C 172.100 172.100 172.910 -0.810 RESID 42 (S): CA 56.220 56.220 56.245 -0.025 RESID 42 (S): CB 62.920 62.920 66.743 -3.823 RESID 42 (S): H 9.190 9.190 8.679 0.511 RESID 43 (F): N 129.230 129.230 117.280 11.950 RESID 43 (F): C 172.920 172.920 174.221 -1.301 RESID 43 (F): CA 55.960 55.960 55.671 0.289 RESID 43 (F): CB 42.430 42.430 42.629 -0.199 RESID 43 (F): H 9.300 9.300 8.285 1.015 RESID 44 (T): N 126.530 126.530 113.397 13.133 RESID 44 (T): C 171.340 171.340 173.411 -2.071 RESID 44 (T): CA 60.410 60.410 59.770 0.640 RESID 44 (T): CB 70.220 70.220 72.136 -1.917 RESID 44 (T): H 8.820 8.820 8.550 0.270 RESID 45 (Y): N 125.840 125.840 122.828 3.012 RESID 45 (Y): C 174.000 174.000 175.779 -1.779 RESID 45 (Y): CA 55.670 55.670 56.230 -0.560 RESID 45 (Y): CB 41.000 41.000 42.263 -1.263 RESID 45 (Y): H 8.210 8.210 8.463 -0.253 RESID 46 (T): N 117.670 117.670 119.444 -1.774 RESID 46 (T): C 171.910 171.910 173.806 -1.896 RESID 46 (T): CA 58.720 58.720 60.825 -2.105 RESID 46 (T): CB 71.710 71.710 71.024 0.686 RESID 46 (T): H 8.550 8.550 8.430 0.120 RESID 47 (E): N 112.160 112.160 123.146 -10.986 RESID 47 (E): CA 54.580 54.580 55.175 -0.595 RESID 47 (E): CB 32.670 32.670 34.245 -1.575 RESID 47 (E): H 8.170 8.170 8.852 -0.682 RESID 49 (S): CA 58.210 58.210 58.321 -0.111 RESID 49 (S): CB 64.070 64.070 64.074 -0.004 RESID 49 (S): H 174.130 174.130 8.599 165.531 RESID 50 (R): N 124.000 124.000 126.539 -2.539 RESID 50 (R): C 176.270 176.270 175.197 1.073 RESID 50 (R): CA 55.960 55.960 55.368 0.592 RESID 50 (R): CB 30.980 30.980 33.248 -2.268 RESID 50 (R): H 8.600 8.600 8.637 -0.037 RESID 51 (T): N 115.720 115.720 119.039 -3.319 RESID 51 (T): C 174.400 174.400 174.786 -0.386 RESID 51 (T): CA 61.820 61.820 62.924 -1.104 RESID 51 (T): H 8.240 8.240 8.442 -0.202 RESID 52 (A): CA 52.000 52.000 52.846 -0.846 RESID 52 (A): CB 18.800 18.800 19.495 -0.695 RESID 52 (A): H 175.230 175.230 8.588 166.642 RESID 53 (S): N 113.990 113.990 117.702 -3.712 RESID 53 (S): C 175.360 175.360 175.194 0.166 RESID 53 (S): CA 58.350 58.350 57.527 0.823 RESID 53 (S): CB 62.930 62.930 64.447 -1.517 RESID 53 (S): H 8.000 8.000 7.326 0.674 RESID 54 (S): N 113.510 113.510 117.575 -4.065 RESID 54 (S): C 173.880 173.880 175.457 -1.577 RESID 54 (S): CA 58.500 58.500 59.780 -1.280 RESID 54 (S): CB 62.960 62.960 62.851 0.109 RESID 54 (S): H 8.050 8.050 8.670 -0.620 RESID 55 (G): N 112.640 112.640 107.292 5.348 RESID 55 (G): CA 44.200 44.200 44.491 -0.291 RESID 55 (G): H 8.140 8.140 7.862 0.278 RESID 56 (D): CA 54.100 54.100 55.540 -1.440 RESID 56 (D): CB 41.000 41.000 40.563 0.437 RESID 56 (D): H 175.600 175.600 7.538 168.062 RESID 57 (Y): N 121.140 121.140 120.249 0.891 RESID 57 (Y): CA 57.280 57.280 59.745 -2.465 RESID 57 (Y): CB 38.400 38.400 38.995 -0.595 RESID 57 (Y): H 8.150 8.150 8.397 -0.247 RESID 59 (K): CA 55.410 55.410 58.764 -3.354 RESID 59 (K): CB 34.220 34.220 32.635 1.585 RESID 60 (N): N 122.740 122.740 115.914 6.826 RESID 60 (N): C 175.260 175.260 174.466 0.794 RESID 60 (N): CA 52.200 52.200 52.017 0.183 RESID 60 (N): CB 40.230 40.230 40.259 -0.029 RESID 60 (N): H 8.360 8.360 7.764 0.596 RESID 61 (Q): N 120.450 120.450 119.733 0.717 RESID 61 (Q): C 172.500 172.500 174.047 -1.547 RESID 61 (Q): CA 54.740 54.740 54.498 0.242 RESID 61 (Q): CB 34.840 34.840 33.397 1.443 RESID 61 (Q): H 8.530 8.530 8.365 0.165 RESID 62 (Y): N 123.620 123.620 123.166 0.454 RESID 62 (Y): C 171.430 171.430 173.497 -2.067 RESID 62 (Y): CA 56.840 56.840 55.871 0.969 RESID 62 (Y): CB 39.930 39.930 42.209 -2.279 RESID 62 (Y): H 8.610 8.610 8.564 0.046 RESID 63 (Y): N 123.920 123.920 124.954 -1.034 RESID 63 (Y): C 174.280 174.280 174.456 -0.176 RESID 63 (Y): CA 54.580 54.580 55.836 -1.256 RESID 63 (Y): CB 41.320 41.320 41.108 0.212 RESID 63 (Y): H 8.400 8.400 8.220 0.180 RESID 64 (G): N 107.510 107.510 110.620 -3.110 RESID 64 (G): C 174.090 174.090 171.697 2.393 RESID 64 (G): CA 44.570 44.570 43.616 0.954 RESID 64 (G): H 8.760 8.760 8.516 0.244 RESID 65 (I): N 128.470 128.470 125.805 2.665 RESID 65 (I): C 174.350 174.350 173.841 0.509 RESID 65 (I): CA 59.960 59.960 59.107 0.853 RESID 65 (I): CB 39.740 39.740 41.393 -1.653 RESID 65 (I): H 8.900 8.900 8.255 0.645 RESID 66 (T): N 115.890 115.890 121.411 -5.521 RESID 66 (T): C 172.600 172.600 172.878 -0.278 RESID 66 (T): CA 58.670 58.670 59.242 -0.572 RESID 66 (T): CB 73.100 73.100 71.917 1.183 RESID 66 (T): H 8.900 8.900 8.556 0.344 RESID 67 (A): N 119.730 119.730 123.185 -3.455 RESID 67 (A): C 176.670 176.670 175.562 1.108 RESID 67 (A): CA 51.500 51.500 50.763 0.737 RESID 67 (A): CB 22.060 22.060 22.514 -0.454 RESID 67 (A): H 9.370 9.370 8.668 0.702 RESID 68 (G): N 104.240 104.240 106.800 -2.560 RESID 68 (G): CA 45.920 45.920 44.669 1.250 RESID 68 (G): H 8.900 8.900 8.219 0.681 RESID 69 (P): CA 61.040 61.040 61.041 -0.000 RESID 69 (P): CB 32.690 32.690 32.693 -0.003 RESID 70 (A): N 120.220 120.220 127.048 -6.828 RESID 70 (A): C 175.590 175.590 175.911 -0.321 RESID 70 (A): CA 49.490 49.490 51.061 -1.571 RESID 70 (A): CB 20.980 20.980 20.689 0.291 RESID 70 (A): H 7.870 7.870 8.497 -0.627 RESID 71 (Y): N 126.080 126.080 121.363 4.717 RESID 71 (Y): C 174.090 174.090 175.131 -1.041 RESID 71 (Y): CA 56.120 56.120 57.043 -0.923 RESID 71 (Y): CB 41.920 41.920 41.695 0.225 RESID 71 (Y): H 9.780 9.780 8.889 0.891 RESID 72 (R): N 131.410 131.410 125.169 6.241 RESID 72 (R): C 174.160 174.160 174.584 -0.424 RESID 72 (R): CA 56.020 56.020 55.644 0.376 RESID 72 (R): CB 29.620 29.620 30.827 -1.207 RESID 72 (R): H 8.770 8.770 8.765 0.005 RESID 73 (I): N 129.550 129.550 126.736 2.814 RESID 73 (I): C 175.730 175.730 176.017 -0.287 RESID 73 (I): CA 62.950 62.950 59.327 3.623 RESID 73 (I): CB 38.510 38.510 38.487 0.023 RESID 73 (I): H 8.400 8.400 8.274 0.126 RESID 74 (N): N 114.870 114.870 123.529 -8.659 RESID 74 (N): C 174.860 174.860 175.410 -0.550 RESID 74 (N): CA 51.830 51.830 54.693 -2.863 RESID 74 (N): CB 36.840 36.840 38.726 -1.886 RESID 74 (N): H 7.920 7.920 8.744 -0.824 RESID 75 (D): N 113.980 113.980 118.764 -4.784 RESID 75 (D): C 175.820 175.820 177.448 -1.628 RESID 75 (D): CA 56.920 56.920 53.358 3.562 RESID 75 (D): CB 40.230 40.230 41.666 -1.436 RESID 75 (D): H 8.320 8.320 7.969 0.351 RESID 76 (W): N 113.600 113.600 121.176 -7.576 RESID 76 (W): C 176.310 176.310 176.308 0.002 RESID 76 (W): CA 55.410 55.410 59.376 -3.966 RESID 76 (W): CB 31.160 31.160 29.788 1.372 RESID 76 (W): H 7.970 7.970 8.659 -0.689 RESID 77 (A): N 125.520 125.520 121.646 3.874 RESID 77 (A): C 175.620 175.620 176.948 -1.328 RESID 77 (A): CA 52.070 52.070 51.925 0.145 RESID 77 (A): CB 21.140 21.140 17.947 3.193 RESID 77 (A): H 7.740 7.740 7.975 -0.235 RESID 78 (S): N 114.140 114.140 114.733 -0.593 RESID 78 (S): C 170.060 170.060 173.743 -3.683 RESID 78 (S): CA 57.250 57.250 58.712 -1.462 RESID 78 (S): CB 65.320 65.320 64.264 1.056 RESID 78 (S): H 8.100 8.100 7.403 0.697 RESID 79 (I): N 120.650 120.650 120.435 0.215 RESID 79 (I): C 172.470 172.470 174.545 -2.075 RESID 79 (I): CA 58.450 58.450 60.803 -2.353 RESID 79 (I): CB 42.100 42.100 41.687 0.413 RESID 79 (I): H 8.960 8.960 8.149 0.811 RESID 80 (Y): N 120.580 120.580 124.543 -3.963 RESID 80 (Y): C 173.000 173.000 173.661 -0.661 RESID 80 (Y): CA 55.980 55.980 55.313 0.667 RESID 80 (Y): CB 41.030 41.030 41.527 -0.497 RESID 80 (Y): H 8.360 8.360 8.535 -0.175 RESID 81 (G): N 106.140 106.140 109.350 -3.210 RESID 81 (G): C 170.920 170.920 171.730 -0.810 RESID 81 (G): CA 44.000 44.000 43.764 0.236 RESID 81 (G): H 8.050 8.050 8.311 -0.261 RESID 82 (V): N 111.380 111.380 123.910 -12.530 RESID 82 (V): C 174.370 174.370 173.686 0.684 RESID 82 (V): CA 58.180 58.180 60.494 -2.314 RESID 82 (V): CB 35.440 35.440 36.650 -1.210 RESID 82 (V): H 8.490 8.490 8.481 0.009 RESID 83 (V): N 113.660 113.660 122.668 -9.008 RESID 83 (V): C 174.680 174.680 174.530 0.150 RESID 83 (V): CA 59.090 59.090 59.153 -0.063 RESID 83 (V): CB 36.020 36.020 34.860 1.160 RESID 83 (V): H 8.970 8.970 8.435 0.535 RESID 84 (G): N 108.310 108.310 111.061 -2.751 RESID 84 (G): C 171.440 171.440 172.272 -0.832 RESID 84 (G): CA 46.770 46.770 44.459 2.311 RESID 84 (G): H 8.480 8.480 8.336 0.144 RESID 85 (V): N 122.520 122.520 119.290 3.230 RESID 85 (V): C 172.560 172.560 174.880 -2.320 RESID 85 (V): CA 59.170 59.170 59.782 -0.613 RESID 85 (V): CB 35.810 35.810 33.724 2.086 RESID 85 (V): H 8.920 8.920 8.062 0.858 RESID 86 (G): N 113.360 113.360 113.915 -0.555 RESID 86 (G): C 172.210 172.210 171.799 0.411 RESID 86 (G): CA 43.280 43.280 43.471 -0.191 RESID 86 (G): H 8.880 8.880 8.329 0.551 RESID 87 (Y): N 123.830 123.830 121.818 2.012 RESID 87 (Y): C 174.030 174.030 175.011 -0.981 RESID 87 (Y): CA 55.930 55.930 55.959 -0.029 RESID 87 (Y): CB 42.030 42.030 42.286 -0.256 RESID 87 (Y): H 9.310 9.310 8.450 0.860 RESID 88 (G): N 112.300 112.300 109.826 2.474 RESID 88 (G): C 170.620 170.620 172.087 -1.467 RESID 88 (G): CA 44.400 44.400 44.199 0.201 RESID 88 (G): H 8.000 8.000 8.740 -0.740 RESID 89 (K): N 122.410 122.410 123.376 -0.966 RESID 89 (K): CA 54.480 54.480 53.911 0.569 RESID 89 (K): H 8.230 8.230 8.451 -0.221 RESID 90 (F): C 175.190 175.190 174.278 0.912 RESID 90 (F): CA 55.030 55.030 56.908 -1.878 RESID 90 (F): CB 40.510 40.510 42.003 -1.493 RESID 91 (Q): N 122.380 122.380 126.071 -3.691 RESID 91 (Q): CA 55.330 55.330 55.335 -0.005 RESID 91 (Q): CB 29.700 29.700 30.468 -0.768 RESID 91 (Q): H 8.370 8.370 7.678 0.692 RESID 94 (E): N 175.780 175.780 121.443 54.337 RESID 94 (E): CA 57.030 57.030 59.034 -2.004 RESID 94 (E): CB 29.460 29.460 29.697 -0.237 RESID 95 (Y): N 120.240 120.240 119.226 1.014 RESID 95 (Y): CA 55.290 55.290 55.532 -0.242 RESID 95 (Y): CB 37.730 37.730 39.142 -1.412 RESID 95 (Y): H 7.830 7.830 7.789 0.041 RESID 97 (T): CA 62.210 62.210 61.192 1.018 RESID 97 (T): H 174.320 174.320 8.065 166.255 RESID 98 (Y): N 122.540 122.540 121.924 0.616 RESID 98 (Y): C 175.000 175.000 176.426 -1.426 RESID 98 (Y): CA 57.530 57.530 59.671 -2.141 RESID 98 (Y): CB 38.350 38.350 38.548 -0.199 RESID 98 (Y): H 8.040 8.040 8.351 -0.311 RESID 101 (D): CA 54.020 54.020 54.326 -0.306 RESID 101 (D): CB 39.700 39.700 41.316 -1.615 RESID 101 (D): H 176.040 176.040 8.565 167.475 RESID 102 (T): N 117.650 117.650 119.811 -2.161 RESID 102 (T): C 173.840 173.840 173.419 0.421 RESID 102 (T): CA 61.590 61.590 61.582 0.008 RESID 102 (T): CB 69.970 69.970 71.615 -1.645 RESID 102 (T): H 8.520 8.520 8.474 0.046 RESID 103 (S): N 119.470 119.470 118.683 0.787 RESID 103 (S): C 173.580 173.580 172.798 0.782 RESID 103 (S): CA 57.310 57.310 57.202 0.108 RESID 103 (S): H 8.240 8.240 8.566 -0.326 RESID 104 (D): N 122.250 122.250 119.909 2.341 RESID 104 (D): C 173.100 173.100 174.288 -1.188 RESID 104 (D): CA 53.600 53.600 53.905 -0.305 RESID 104 (D): CB 44.060 44.060 44.318 -0.258 RESID 104 (D): H 8.270 8.270 8.324 -0.054 RESID 105 (Y): N 116.040 116.040 119.802 -3.762 RESID 105 (Y): C 175.860 175.860 174.872 0.988 RESID 105 (Y): CA 55.550 55.550 55.028 0.522 RESID 105 (Y): CB 41.630 41.630 40.572 1.058 RESID 105 (Y): H 8.560 8.560 8.285 0.275 RESID 106 (G): N 108.500 108.500 108.743 -0.243 RESID 106 (G): C 172.030 172.030 171.783 0.247 RESID 106 (G): CA 44.490 44.490 44.155 0.335 RESID 106 (G): H 9.190 9.190 8.256 0.934 RESID 107 (F): N 121.420 121.420 118.369 3.051 RESID 107 (F): C 175.430 175.430 175.054 0.376 RESID 107 (F): CA 57.540 57.540 56.907 0.633 RESID 107 (F): CB 40.200 40.200 41.077 -0.876 RESID 107 (F): H 8.860 8.860 8.573 0.287 RESID 108 (S): N 123.250 123.250 117.776 5.474 RESID 108 (S): C 171.430 171.430 173.109 -1.679 RESID 108 (S): CA 56.100 56.100 56.159 -0.059 RESID 108 (S): CB 65.720 65.720 65.068 0.652 RESID 108 (S): H 8.110 8.110 8.451 -0.341 RESID 109 (Y): N 117.840 117.840 126.066 -8.226 RESID 109 (Y): C 173.560 173.560 175.064 -1.504 RESID 109 (Y): CA 55.320 55.320 56.157 -0.838 RESID 109 (Y): CB 39.560 39.560 42.546 -2.986 RESID 109 (Y): H 8.480 8.480 8.327 0.153 RESID 110 (G): N 106.400 106.400 108.501 -2.101 RESID 110 (G): C 171.350 171.350 171.272 0.078 RESID 110 (G): CA 46.160 46.160 43.802 2.358 RESID 110 (G): H 8.980 8.980 8.748 0.232 RESID 111 (A): N 119.140 119.140 121.114 -1.974 RESID 111 (A): C 174.640 174.640 174.701 -0.061 RESID 111 (A): CA 50.970 50.970 50.051 0.919 RESID 111 (A): CB 22.150 22.150 22.618 -0.468 RESID 111 (A): H 8.390 8.390 7.393 0.997 RESID 112 (G): N 106.070 106.070 106.428 -0.358 RESID 112 (G): C 169.770 169.770 171.503 -1.733 RESID 112 (G): CA 45.270 45.270 44.595 0.675 RESID 112 (G): H 7.820 7.820 7.444 0.376 RESID 113 (L): N 116.370 116.370 119.871 -3.501 RESID 113 (L): C 175.090 175.090 175.158 -0.068 RESID 113 (L): CA 52.690 52.690 53.543 -0.853 RESID 113 (L): CB 46.560 46.560 45.421 1.139 RESID 113 (L): H 8.930 8.930 8.287 0.643 RESID 114 (Q): N 115.860 115.860 120.014 -4.154 RESID 114 (Q): C 176.910 176.910 174.271 2.639 RESID 114 (Q): CA 53.730 53.730 54.483 -0.753 RESID 114 (Q): CB 33.290 33.290 33.116 0.174 RESID 114 (Q): H 7.860 7.860 8.542 -0.682 RESID 115 (F): N 126.580 126.580 126.432 0.148 RESID 115 (F): C 175.740 175.740 172.642 3.098 RESID 115 (F): CA 55.200 55.200 57.158 -1.958 RESID 115 (F): CB 43.370 43.370 43.223 0.147 RESID 115 (F): H 9.750 9.750 8.848 0.902 RESID 116 (N): N 119.920 119.920 123.032 -3.112 RESID 116 (N): CA 51.200 51.200 50.739 0.461 RESID 116 (N): CB 40.650 40.650 38.919 1.731 RESID 116 (N): H 9.450 9.450 8.139 1.311 RESID 117 (P): CA 63.700 63.700 61.688 2.012 RESID 118 (M): N 110.530 110.530 119.497 -8.967 RESID 118 (M): C 176.130 176.130 176.892 -0.762 RESID 118 (M): CA 53.980 53.980 56.972 -2.992 RESID 118 (M): CB 36.310 36.310 33.397 2.913 RESID 118 (M): H 7.310 7.310 8.336 -1.026 RESID 119 (E): N 120.320 120.320 122.467 -2.147 RESID 119 (E): C 176.810 176.810 177.431 -0.621 RESID 119 (E): CA 59.600 59.600 58.345 1.255 RESID 119 (E): CB 29.150 29.150 29.140 0.010 RESID 119 (E): H 9.120 9.120 8.802 0.318 RESID 120 (N): N 112.490 112.490 118.979 -6.489 RESID 120 (N): C 174.080 174.080 176.368 -2.288 RESID 120 (N): CA 53.400 53.400 55.218 -1.818 RESID 120 (N): CB 38.830 38.830 38.142 0.688 RESID 120 (N): H 8.430 8.430 8.672 -0.242 RESID 121 (V): N 117.760 117.760 118.230 -0.470 RESID 121 (V): C 174.750 174.750 175.350 -0.600 RESID 121 (V): CA 60.690 60.690 62.644 -1.954 RESID 121 (V): CB 34.900 34.900 29.974 4.926 RESID 121 (V): H 7.500 7.500 7.302 0.198 RESID 122 (A): N 127.190 127.190 123.384 3.806 RESID 122 (A): C 175.140 175.140 175.470 -0.330 RESID 122 (A): CA 49.390 49.390 50.785 -1.395 RESID 122 (A): CB 22.820 22.820 22.001 0.819 RESID 122 (A): H 8.230 8.230 7.316 0.914 RESID 123 (L): N 120.270 120.270 117.259 3.011 RESID 123 (L): C 174.310 174.310 174.766 -0.456 RESID 123 (L): CA 53.660 53.660 53.271 0.389 RESID 123 (L): CB 44.510 44.510 46.141 -1.631 RESID 123 (L): H 8.910 8.910 8.658 0.252 RESID 124 (D): N 127.350 127.350 117.359 9.991 RESID 124 (D): C 171.830 171.830 174.634 -2.804 RESID 124 (D): CA 53.820 53.820 52.096 1.724 RESID 124 (D): CB 47.490 47.490 44.391 3.099 RESID 124 (D): H 8.580 8.580 8.305 0.275 RESID 125 (F): N 123.390 123.390 119.003 4.387 RESID 125 (F): C 174.130 174.130 175.444 -1.314 RESID 125 (F): CA 55.660 55.660 56.731 -1.071 RESID 125 (F): CB 42.700 42.700 42.646 0.054 RESID 125 (F): H 8.670 8.670 8.389 0.281 RESID 126 (S): N 118.680 118.680 116.752 1.928 RESID 126 (S): C 169.980 169.980 172.699 -2.719 RESID 126 (S): CA 58.120 58.120 57.344 0.775 RESID 126 (S): CB 66.950 66.950 67.046 -0.096 RESID 126 (S): H 9.390 9.390 8.888 0.502 RESID 127 (Y): N 119.080 119.080 119.619 -0.539 RESID 127 (Y): C 174.390 174.390 173.825 0.565 RESID 127 (Y): CA 55.440 55.440 55.056 0.384 RESID 127 (Y): CB 43.100 43.100 41.611 1.489 RESID 127 (Y): H 8.610 8.610 8.527 0.083 RESID 128 (E): N 130.070 130.070 122.411 7.659 RESID 128 (E): C 172.590 172.590 174.833 -2.243 RESID 128 (E): CA 54.130 54.130 54.066 0.064 RESID 128 (E): CB 33.500 33.500 33.842 -0.342 RESID 128 (E): H 8.510 8.510 8.564 -0.054 RESID 129 (Q): N 128.670 128.670 125.517 3.153 RESID 129 (Q): C 173.690 173.690 174.431 -0.741 RESID 129 (Q): CA 53.210 53.210 54.576 -1.366 RESID 129 (Q): CB 31.050 31.050 32.572 -1.522 RESID 129 (Q): H 9.330 9.330 8.878 0.452 RESID 130 (S): N 118.630 118.630 120.332 -1.702 RESID 130 (S): C 174.210 174.210 173.926 0.284 RESID 130 (S): CA 56.450 56.450 56.386 0.064 RESID 130 (S): CB 66.260 66.260 65.241 1.019 RESID 130 (S): H 8.580 8.580 8.086 0.494 RESID 131 (R): N 126.850 126.850 126.441 0.409 RESID 131 (R): C 174.740 174.740 175.860 -1.120 RESID 131 (R): CA 55.340 55.340 55.741 -0.401 RESID 131 (R): CB 30.910 30.910 31.788 -0.878 RESID 131 (R): H 7.690 7.690 8.860 -1.170 RESID 132 (I): N 129.470 129.470 126.851 2.619 RESID 132 (I): C 175.500 175.500 176.357 -0.857 RESID 132 (I): CA 58.890 58.890 61.677 -2.787 RESID 132 (I): CB 38.320 38.320 37.389 0.931 RESID 132 (I): H 8.730 8.730 8.739 -0.009 RESID 133 (R): N 127.220 127.220 128.355 -1.135 RESID 133 (R): CA 58.110 58.110 55.483 2.627 RESID 133 (R): CB 27.320 27.320 30.976 -3.656 RESID 133 (R): H 9.400 9.400 8.200 1.200 RESID 134 (S): C 173.290 173.290 173.262 0.028 RESID 134 (S): CA 58.490 58.490 60.359 -1.869 RESID 134 (S): CB 62.860 62.860 63.118 -0.258 RESID 135 (V): N 124.810 124.810 120.786 4.024 RESID 135 (V): C 174.650 174.650 174.633 0.017 RESID 135 (V): CA 61.870 61.870 61.587 0.284 RESID 135 (V): CB 32.060 32.060 34.635 -2.575 RESID 135 (V): H 8.270 8.270 7.395 0.875 RESID 136 (D): N 127.750 127.750 126.123 1.627 RESID 136 (D): C 175.130 175.130 175.417 -0.287 RESID 136 (D): CA 54.220 54.220 53.296 0.924 RESID 136 (D): CB 41.750 41.750 42.501 -0.751 RESID 136 (D): H 8.010 8.010 8.453 -0.443 RESID 137 (V): N 124.520 124.520 122.258 2.262 RESID 137 (V): C 174.690 174.690 175.438 -0.748 RESID 137 (V): CA 60.450 60.450 60.707 -0.257 RESID 137 (V): CB 32.800 32.800 32.847 -0.047 RESID 137 (V): H 8.720 8.720 7.817 0.903 RESID 138 (G): N 116.920 116.920 114.663 2.257 RESID 138 (G): C 172.930 172.930 172.381 0.549 RESID 138 (G): CA 44.480 44.480 44.228 0.252 RESID 138 (G): H 8.240 8.240 8.489 -0.249 RESID 139 (T): N 125.070 125.070 121.981 3.089 RESID 139 (T): C 171.920 171.920 173.419 -1.499 RESID 139 (T): CA 60.890 60.890 61.233 -0.343 RESID 139 (T): CB 70.290 70.290 71.529 -1.239 RESID 139 (T): H 8.710 8.710 7.827 0.883 RESID 140 (W): N 125.840 125.840 126.096 -0.256 RESID 140 (W): C 175.070 175.070 175.260 -0.190 RESID 140 (W): CA 55.130 55.130 56.368 -1.238 RESID 140 (W): CB 32.100 32.100 32.050 0.050 RESID 140 (W): H 8.330 8.330 8.617 -0.287 RESID 141 (I): N 123.240 123.240 122.726 0.514 RESID 141 (I): C 174.870 174.870 174.565 0.305 RESID 141 (I): CA 60.390 60.390 60.006 0.384 RESID 141 (I): CB 40.630 40.630 41.556 -0.926 RESID 141 (I): H 8.980 8.980 9.036 -0.056 RESID 142 (A): N 127.680 127.680 128.535 -0.855 RESID 142 (A): C 175.700 175.700 175.855 -0.155 RESID 142 (A): CA 50.530 50.530 50.157 0.373 RESID 142 (A): CB 22.210 22.210 22.469 -0.259 RESID 142 (A): H 8.350 8.350 8.579 -0.229 RESID 143 (G): N 109.030 109.030 109.604 -0.574 RESID 143 (G): C 172.090 172.090 171.774 0.316 RESID 143 (G): CA 45.430 45.430 44.353 1.077 RESID 143 (G): H 9.520 9.520 8.264 1.256 RESID 144 (V): N 114.110 114.110 119.806 -5.696 RESID 144 (V): C 174.010 174.010 175.020 -1.010 RESID 144 (V): CA 58.270 58.270 59.615 -1.345 RESID 144 (V): CB 35.490 35.490 35.472 0.018 RESID 144 (V): H 8.750 8.750 8.422 0.328 RESID 145 (G): N 107.360 107.360 111.681 -4.321 RESID 145 (G): C 171.210 171.210 171.633 -0.423 RESID 145 (G): CA 46.770 46.770 44.782 1.988 RESID 145 (G): H 8.590 8.590 8.813 -0.223 RESID 146 (Y): N 121.960 121.960 114.934 7.026 RESID 146 (Y): C 172.440 172.440 173.334 -0.894 RESID 146 (Y): CA 55.250 55.250 55.014 0.235 RESID 146 (Y): CB 44.270 44.270 40.901 3.369 RESID 146 (Y): H 8.370 8.370 7.838 0.532 RESID 147 (R): N 129.590 129.590 119.733 9.857 RESID 147 (R): C 173.850 173.850 176.012 -2.162 RESID 147 (R): CA 53.360 53.360 54.371 -1.011 RESID 147 (R): CB 32.420 32.420 32.763 -0.343 RESID 147 (R): H 7.690 7.690 8.251 -0.561 N HA C CA CB H RESID 3 (S): 3.447 ----- -0.638 -0.798 -1.514 0.484 RESID 4 (T): -1.631 ----- 1.496 0.363 -0.147 0.314 RESID 5 (V): 2.898 ----- -0.009 -1.044 -0.257 0.786 RESID 6 (T): -6.459 ----- -0.278 -2.600 -1.017 0.731 RESID 7 (G): -5.362 ----- 0.282 0.592 ----- 0.369 RESID 8 (G): -3.360 ----- 1.447 0.918 ----- 0.897 RESID 9 (Y): 1.003 ----- -0.895 0.796 -1.482 0.136 RESID 10 (A): 0.575 ----- -0.931 -1.154 -0.103 -1.313 RESID 11 (Q): -4.729 ----- 0.806 0.024 -0.945 -0.252 RESID 12 (S): 3.361 ----- -1.055 1.287 -1.664 0.488 RESID 13 (D): 0.615 ----- -0.215 -1.141 0.319 1.016 RESID 14 (A): 1.021 ----- -0.558 -1.845 -1.203 0.311 RESID 15 (Q): 0.952 ----- -0.087 2.571 -2.262 -0.162 RESID 16 (G): 3.904 ----- -0.238 -0.702 ----- 0.024 RESID 17 (Q): -0.647 ----- 0.656 -2.463 4.354 -0.693 RESID 18 (M): 2.055 ----- 1.077 1.464 1.012 0.683 RESID 19 (N): -1.071 ----- -0.587 0.178 -0.122 -0.407 RESID 20 (K): 1.811 ----- 0.675 -1.141 -1.599 -0.043 RESID 21 (M): 3.717 ----- 0.276 0.337 -2.963 0.800 RESID 22 (G): 3.784 ----- 2.058 0.188 ----- 0.151 RESID 23 (G): 12.143 ----- 0.170 2.111 ----- 0.640 RESID 24 (F): 1.074 ----- -2.915 -2.036 1.555 0.759 RESID 25 (N): -2.043 ----- -1.187 -1.186 4.106 0.036 RESID 26 (L): 0.691 ----- 1.771 0.265 0.447 1.666 RESID 27 (K): -3.745 ----- 0.809 1.132 0.331 0.566 RESID 28 (Y): 1.679 ----- -2.530 -0.134 -0.249 -0.105 RESID 29 (R): 10.580 ----- -2.411 -1.100 -0.823 0.203 RESID 30 (Y): 5.416 ----- 0.226 -0.557 1.329 0.612 RESID 31 (E): 5.071 ----- -1.748 -1.412 1.696 -0.100 RESID 32 (E): -2.106 ----- 2.060 -0.574 -1.731 0.631 RESID 33 (D): 0.890 ----- 0.675 1.948 -1.283 0.149 RESID 34 (N): -1.726 ----- -2.139 -2.115 -0.906 -0.168 RESID 35 (S): -0.278 ----- ----- -4.912 1.968 -0.897 RESID 36 (P): ----- ----- ----- 1.150 -1.122 ----- RESID 37 (L): -0.410 ----- -1.199 -0.458 0.777 -0.575 RESID 38 (G): 7.556 ----- -1.027 0.284 ----- 0.995 RESID 39 (V): -8.561 ----- -3.374 -2.446 2.965 -0.421 RESID 40 (I): -3.010 ----- -2.334 0.226 2.378 0.763 RESID 41 (G): -3.154 ----- -0.024 -1.359 ----- 0.464 RESID 42 (S): -0.862 ----- -0.810 -0.025 -3.823 0.511 RESID 43 (F): 11.950 ----- -1.301 0.289 -0.199 1.015 RESID 44 (T): 13.133 ----- -2.071 0.640 -1.917 0.270 RESID 45 (Y): 3.012 ----- -1.779 -0.560 -1.263 -0.253 RESID 46 (T): -1.774 ----- -1.896 -2.105 0.686 0.120 RESID 47 (E): -10.986 ----- ----- -0.595 -1.575 -0.682 RESID 49 (S): ----- ----- ----- -0.111 -0.004 165.531 RESID 50 (R): -2.539 ----- 1.073 0.592 -2.268 -0.037 RESID 51 (T): -3.319 ----- -0.386 -1.104 ----- -0.202 RESID 52 (A): ----- ----- ----- -0.846 -0.695 166.642 RESID 53 (S): -3.712 ----- 0.166 0.823 -1.517 0.674 RESID 54 (S): -4.065 ----- -1.577 -1.280 0.109 -0.620 RESID 55 (G): 5.348 ----- ----- -0.291 ----- 0.278 RESID 56 (D): ----- ----- ----- -1.440 0.437 168.062 RESID 57 (Y): 0.891 ----- ----- -2.465 -0.595 -0.247 RESID 59 (K): ----- ----- ----- -3.354 1.585 ----- RESID 60 (N): 6.826 ----- 0.794 0.183 -0.029 0.596 RESID 61 (Q): 0.717 ----- -1.547 0.242 1.443 0.165 RESID 62 (Y): 0.454 ----- -2.067 0.969 -2.279 0.046 RESID 63 (Y): -1.034 ----- -0.176 -1.256 0.212 0.180 RESID 64 (G): -3.110 ----- 2.393 0.954 ----- 0.244 RESID 65 (I): 2.665 ----- 0.509 0.853 -1.653 0.645 RESID 66 (T): -5.521 ----- -0.278 -0.572 1.183 0.344 RESID 67 (A): -3.455 ----- 1.108 0.737 -0.454 0.702 RESID 68 (G): -2.560 ----- ----- 1.250 ----- 0.681 RESID 69 (P): ----- ----- ----- -0.000 -0.003 ----- RESID 70 (A): -6.828 ----- -0.321 -1.571 0.291 -0.627 RESID 71 (Y): 4.717 ----- -1.041 -0.923 0.225 0.891 RESID 72 (R): 6.241 ----- -0.424 0.376 -1.207 0.005 RESID 73 (I): 2.814 ----- -0.287 3.623 0.023 0.126 RESID 74 (N): -8.659 ----- -0.550 -2.863 -1.886 -0.824 RESID 75 (D): -4.784 ----- -1.628 3.562 -1.436 0.351 RESID 76 (W): -7.576 ----- 0.002 -3.966 1.372 -0.689 RESID 77 (A): 3.874 ----- -1.328 0.145 3.193 -0.235 RESID 78 (S): -0.593 ----- -3.683 -1.462 1.056 0.697 RESID 79 (I): 0.215 ----- -2.075 -2.353 0.413 0.811 RESID 80 (Y): -3.963 ----- -0.661 0.667 -0.497 -0.175 RESID 81 (G): -3.210 ----- -0.810 0.236 ----- -0.261 RESID 82 (V): -12.530 ----- 0.684 -2.314 -1.210 0.009 RESID 83 (V): -9.008 ----- 0.150 -0.063 1.160 0.535 RESID 84 (G): -2.751 ----- -0.832 2.311 ----- 0.144 RESID 85 (V): 3.230 ----- -2.320 -0.613 2.086 0.858 RESID 86 (G): -0.555 ----- 0.411 -0.191 ----- 0.551 RESID 87 (Y): 2.012 ----- -0.981 -0.029 -0.256 0.860 RESID 88 (G): 2.474 ----- -1.467 0.201 ----- -0.740 RESID 89 (K): -0.966 ----- ----- 0.569 ----- -0.221 RESID 90 (F): ----- ----- 0.912 -1.878 -1.493 ----- RESID 91 (Q): -3.691 ----- ----- -0.005 -0.768 0.692 RESID 94 (E): 54.337 ----- ----- -2.004 -0.237 ----- RESID 95 (Y): 1.014 ----- ----- -0.242 -1.412 0.041 RESID 97 (T): ----- ----- ----- 1.018 ----- 166.255 RESID 98 (Y): 0.616 ----- -1.426 -2.141 -0.199 -0.311 RESID 101 (D): ----- ----- ----- -0.306 -1.615 167.475 RESID 102 (T): -2.161 ----- 0.421 0.008 -1.645 0.046 RESID 103 (S): 0.787 ----- 0.782 0.108 ----- -0.326 RESID 104 (D): 2.341 ----- -1.188 -0.305 -0.258 -0.054 RESID 105 (Y): -3.762 ----- 0.988 0.522 1.058 0.275 RESID 106 (G): -0.243 ----- 0.247 0.335 ----- 0.934 RESID 107 (F): 3.051 ----- 0.376 0.633 -0.876 0.287 RESID 108 (S): 5.474 ----- -1.679 -0.059 0.652 -0.341 RESID 109 (Y): -8.226 ----- -1.504 -0.838 -2.986 0.153 RESID 110 (G): -2.101 ----- 0.078 2.358 ----- 0.232 RESID 111 (A): -1.974 ----- -0.061 0.919 -0.468 0.997 RESID 112 (G): -0.358 ----- -1.733 0.675 ----- 0.376 RESID 113 (L): -3.501 ----- -0.068 -0.853 1.139 0.643 RESID 114 (Q): -4.154 ----- 2.639 -0.753 0.174 -0.682 RESID 115 (F): 0.148 ----- 3.098 -1.958 0.147 0.902 RESID 116 (N): -3.112 ----- ----- 0.461 1.731 1.311 RESID 117 (P): ----- ----- ----- 2.012 ----- ----- RESID 118 (M): -8.967 ----- -0.762 -2.992 2.913 -1.026 RESID 119 (E): -2.147 ----- -0.621 1.255 0.010 0.318 RESID 120 (N): -6.489 ----- -2.288 -1.818 0.688 -0.242 RESID 121 (V): -0.470 ----- -0.600 -1.954 4.926 0.198 RESID 122 (A): 3.806 ----- -0.330 -1.395 0.819 0.914 RESID 123 (L): 3.011 ----- -0.456 0.389 -1.631 0.252 RESID 124 (D): 9.991 ----- -2.804 1.724 3.099 0.275 RESID 125 (F): 4.387 ----- -1.314 -1.071 0.054 0.281 RESID 126 (S): 1.928 ----- -2.719 0.775 -0.096 0.502 RESID 127 (Y): -0.539 ----- 0.565 0.384 1.489 0.083 RESID 128 (E): 7.659 ----- -2.243 0.064 -0.342 -0.054 RESID 129 (Q): 3.153 ----- -0.741 -1.366 -1.522 0.452 RESID 130 (S): -1.702 ----- 0.284 0.064 1.019 0.494 RESID 131 (R): 0.409 ----- -1.120 -0.401 -0.878 -1.170 RESID 132 (I): 2.619 ----- -0.857 -2.787 0.931 -0.009 RESID 133 (R): -1.135 ----- ----- 2.627 -3.656 1.200 RESID 134 (S): ----- ----- 0.028 -1.869 -0.258 ----- RESID 135 (V): 4.024 ----- 0.017 0.284 -2.575 0.875 RESID 136 (D): 1.627 ----- -0.287 0.924 -0.751 -0.443 RESID 137 (V): 2.262 ----- -0.748 -0.257 -0.047 0.903 RESID 138 (G): 2.257 ----- 0.549 0.252 ----- -0.249 RESID 139 (T): 3.089 ----- -1.499 -0.343 -1.239 0.883 RESID 140 (W): -0.256 ----- -0.190 -1.238 0.050 -0.287 RESID 141 (I): 0.514 ----- 0.305 0.384 -0.926 -0.056 RESID 142 (A): -0.855 ----- -0.155 0.373 -0.259 -0.229 RESID 143 (G): -0.574 ----- 0.316 1.077 ----- 1.256 RESID 144 (V): -5.696 ----- -1.010 -1.345 0.018 0.328 RESID 145 (G): -4.321 ----- -0.423 1.988 ----- -0.223 RESID 146 (Y): 7.026 ----- -0.894 0.235 3.369 0.532 RESID 147 (R): 9.857 ----- -2.162 -1.011 -0.343 -0.561 DATA CS_STAT_INFO N RMS: 6.664 ppm Count: 128 Average Difference: -0.430 +/- 6.676 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 119 Average Difference: 0.483 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 139 Average Difference: 0.284 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 114 Average Difference: 0.067 +/- 1.599 ppm DATA CS_STAT_INFO HN RMS: 32.468 ppm Count: 132 Average Difference: -6.518 +/- 31.928 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 113.177 1.103 RESID 2 (T): C 173.570 173.570 173.956 -0.386 RESID 2 (T): CA 61.040 61.040 61.245 -0.205 RESID 2 (T): CB 71.930 71.930 69.933 1.997 RESID 2 (T): H 8.490 8.490 8.272 0.218 RESID 3 (S): N 122.430 122.430 114.974 7.456 RESID 3 (S): C 172.590 172.590 172.983 -0.393 RESID 3 (S): CA 56.760 56.760 57.218 -0.458 RESID 3 (S): CB 65.480 65.480 66.113 -0.633 RESID 3 (S): H 9.000 9.000 8.187 0.813 RESID 4 (T): N 117.240 117.240 112.321 4.919 RESID 4 (T): C 174.640 174.640 173.467 1.173 RESID 4 (T): CA 61.390 61.390 60.159 1.231 RESID 4 (T): CB 70.680 70.680 71.891 -1.211 RESID 4 (T): H 8.610 8.610 8.141 0.469 RESID 5 (V): N 129.440 129.440 122.163 7.277 RESID 5 (V): C 174.770 174.770 174.806 -0.036 RESID 5 (V): CA 59.760 59.760 60.770 -1.010 RESID 5 (V): CB 33.490 33.490 33.886 -0.396 RESID 5 (V): H 8.750 8.750 7.706 1.044 RESID 6 (T): N 116.430 116.430 122.318 -5.888 RESID 6 (T): C 172.930 172.930 173.318 -0.388 RESID 6 (T): CA 58.590 58.590 60.654 -2.064 RESID 6 (T): CB 70.930 70.930 71.799 -0.869 RESID 6 (T): H 8.890 8.890 8.156 0.734 RESID 7 (G): N 105.590 105.590 110.950 -5.360 RESID 7 (G): C 172.430 172.430 171.965 0.465 RESID 7 (G): CA 44.320 44.320 43.774 0.546 RESID 7 (G): H 8.760 8.760 8.349 0.411 RESID 8 (G): N 106.530 106.530 109.406 -2.876 RESID 8 (G): C 173.030 173.030 171.784 1.246 RESID 8 (G): CA 45.930 45.930 44.821 1.109 RESID 8 (G): H 9.100 9.100 8.072 1.028 RESID 9 (Y): N 121.730 121.730 118.193 3.537 RESID 9 (Y): C 172.390 172.390 174.235 -1.845 RESID 9 (Y): CA 56.840 56.840 56.213 0.627 RESID 9 (Y): CB 41.080 41.080 42.796 -1.716 RESID 9 (Y): H 8.410 8.410 8.224 0.186 RESID 10 (A): N 128.460 128.460 122.071 6.389 RESID 10 (A): C 174.020 174.020 175.877 -1.857 RESID 10 (A): CA 48.210 48.210 49.762 -1.552 RESID 10 (A): CB 22.220 22.220 22.616 -0.396 RESID 10 (A): H 6.910 6.910 9.275 -2.365 RESID 11 (Q): N 118.830 118.830 121.633 -2.803 RESID 11 (Q): C 175.650 175.650 175.466 0.184 RESID 11 (Q): CA 53.830 53.830 53.538 0.292 RESID 11 (Q): CB 32.060 32.060 32.739 -0.679 RESID 11 (Q): H 8.100 8.100 8.409 -0.309 RESID 12 (S): N 124.200 124.200 118.289 5.911 RESID 12 (S): C 172.710 172.710 174.358 -1.648 RESID 12 (S): CA 57.190 57.190 55.868 1.322 RESID 12 (S): CB 64.180 64.180 65.801 -1.621 RESID 12 (S): H 9.160 9.160 8.608 0.552 RESID 13 (D): N 124.950 124.950 123.022 1.928 RESID 13 (D): C 174.860 174.860 175.538 -0.678 RESID 13 (D): CA 52.960 52.960 53.843 -0.883 RESID 13 (D): CB 42.920 42.920 41.831 1.089 RESID 13 (D): H 9.070 9.070 8.063 1.007 RESID 14 (A): N 128.730 128.730 125.682 3.048 RESID 14 (A): C 176.230 176.230 177.474 -1.244 RESID 14 (A): CA 49.810 49.810 51.909 -2.099 RESID 14 (A): CB 19.500 19.500 20.104 -0.604 RESID 14 (A): H 8.560 8.560 8.134 0.426 RESID 15 (Q): N 122.750 122.750 121.113 1.637 RESID 15 (Q): C 176.660 176.660 176.270 0.390 RESID 15 (Q): CA 57.120 57.120 54.757 2.363 RESID 15 (Q): CB 28.160 28.160 30.367 -2.207 RESID 15 (Q): H 8.340 8.340 8.427 -0.087 RESID 16 (G): N 112.800 112.800 108.132 4.668 RESID 16 (G): C 174.400 174.400 174.636 -0.236 RESID 16 (G): CA 45.180 45.180 45.679 -0.499 RESID 16 (G): H 8.650 8.650 8.294 0.356 RESID 17 (Q): N 119.300 119.300 119.615 -0.315 RESID 17 (Q): C 175.720 175.720 174.699 1.021 RESID 17 (Q): CA 54.600 54.600 56.806 -2.206 RESID 17 (Q): CB 32.800 32.800 28.390 4.410 RESID 17 (Q): H 8.080 8.080 8.796 -0.716 RESID 18 (M): N 120.170 120.170 116.198 3.972 RESID 18 (M): C 175.400 175.400 174.373 1.027 RESID 18 (M): CA 55.980 55.980 54.414 1.565 RESID 18 (M): CB 35.590 35.590 36.115 -0.525 RESID 18 (M): H 8.370 8.370 7.660 0.711 RESID 19 (N): N 117.900 117.900 119.270 -1.370 RESID 19 (N): C 174.400 174.400 174.394 0.006 RESID 19 (N): CA 52.300 52.300 52.207 0.093 RESID 19 (N): CB 39.400 39.400 39.684 -0.284 RESID 19 (N): H 7.990 7.990 8.585 -0.595 RESID 20 (K): N 120.800 120.800 119.699 1.101 RESID 20 (K): C 176.410 176.410 175.510 0.900 RESID 20 (K): CA 55.700 55.700 56.712 -1.012 RESID 20 (K): CB 31.900 31.900 33.432 -1.532 RESID 20 (K): H 8.340 8.340 8.452 -0.112 RESID 21 (M): N 120.500 120.500 120.194 0.306 RESID 21 (M): C 175.270 175.270 174.603 0.667 RESID 21 (M): CA 54.800 54.800 54.634 0.166 RESID 21 (M): CB 34.730 34.730 37.136 -2.406 RESID 21 (M): H 8.580 8.580 7.799 0.781 RESID 22 (G): N 111.280 111.280 109.854 1.426 RESID 22 (G): C 174.030 174.030 172.274 1.756 RESID 22 (G): CA 43.810 43.810 44.171 -0.361 RESID 22 (G): H 8.430 8.430 8.327 0.103 RESID 23 (G): N 120.170 120.170 110.476 9.694 RESID 23 (G): C 171.850 171.850 172.046 -0.196 RESID 23 (G): CA 46.150 46.150 44.175 1.975 RESID 23 (G): H 8.180 8.180 8.394 -0.214 RESID 24 (F): N 121.370 121.370 119.300 2.070 RESID 24 (F): C 171.570 171.570 173.397 -1.827 RESID 24 (F): CA 54.730 54.730 54.575 0.155 RESID 24 (F): CB 43.510 43.510 42.298 1.212 RESID 24 (F): H 9.230 9.230 8.323 0.907 RESID 25 (N): N 118.950 118.950 117.592 1.358 RESID 25 (N): C 172.080 172.080 173.607 -1.527 RESID 25 (N): CA 50.870 50.870 52.231 -1.361 RESID 25 (N): CB 46.450 46.450 42.075 4.375 RESID 25 (N): H 8.520 8.520 8.595 -0.075 RESID 26 (L): N 126.150 126.150 119.926 6.224 RESID 26 (L): C 175.620 175.620 175.464 0.156 RESID 26 (L): CA 53.490 53.490 53.715 -0.225 RESID 26 (L): CB 46.630 46.630 45.761 0.869 RESID 26 (L): H 9.340 9.340 8.409 0.931 RESID 27 (K): N 117.980 117.980 121.880 -3.900 RESID 27 (K): C 175.120 175.120 174.555 0.565 RESID 27 (K): CA 55.190 55.190 54.589 0.601 RESID 27 (K): CB 36.570 36.570 36.557 0.013 RESID 27 (K): H 8.850 8.850 8.206 0.644 RESID 28 (Y): N 120.820 120.820 122.925 -2.105 RESID 28 (Y): C 172.480 172.480 174.691 -2.211 RESID 28 (Y): CA 56.280 56.280 56.047 0.233 RESID 28 (Y): CB 41.900 41.900 42.189 -0.289 RESID 28 (Y): H 8.430 8.430 8.535 -0.105 RESID 29 (R): N 129.660 129.660 120.997 8.663 RESID 29 (R): C 172.780 172.780 174.542 -1.762 RESID 29 (R): CA 53.000 53.000 53.924 -0.924 RESID 29 (R): CB 34.010 34.010 34.942 -0.932 RESID 29 (R): H 8.670 8.670 8.014 0.656 RESID 30 (Y): N 127.210 127.210 123.101 4.109 RESID 30 (Y): C 175.000 175.000 175.949 -0.949 RESID 30 (Y): CA 56.830 56.830 57.291 -0.461 RESID 30 (Y): CB 42.140 42.140 40.171 1.969 RESID 30 (Y): H 8.930 8.930 8.298 0.632 RESID 31 (E): N 128.090 128.090 123.926 4.164 RESID 31 (E): C 174.250 174.250 176.211 -1.961 RESID 31 (E): CA 54.630 54.630 55.501 -0.871 RESID 31 (E): CB 32.490 32.490 29.854 2.636 RESID 31 (E): H 8.170 8.170 8.296 -0.126 RESID 32 (E): N 122.610 122.610 124.417 -1.807 RESID 32 (E): C 176.920 176.920 175.244 1.676 RESID 32 (E): CA 54.570 54.570 54.902 -0.332 RESID 32 (E): CB 30.770 30.770 32.238 -1.468 RESID 32 (E): H 9.120 9.120 8.486 0.634 RESID 33 (D): N 121.920 121.920 120.853 1.067 RESID 33 (D): C 176.990 176.990 176.209 0.781 RESID 33 (D): CA 55.870 55.870 53.946 1.924 RESID 33 (D): CB 40.270 40.270 41.795 -1.525 RESID 33 (D): H 8.600 8.600 8.381 0.219 RESID 34 (N): N 115.300 115.300 117.461 -2.161 RESID 34 (N): C 174.280 174.280 176.234 -1.954 RESID 34 (N): CA 53.360 53.360 55.332 -1.972 RESID 34 (N): CB 37.950 37.950 38.651 -0.701 RESID 34 (N): H 8.420 8.420 8.508 -0.088 RESID 35 (S): N 112.970 112.970 113.261 -0.291 RESID 35 (S): CA 54.260 54.260 58.409 -4.149 RESID 35 (S): CB 64.920 64.920 63.345 1.575 RESID 35 (S): H 7.270 7.270 8.019 -0.749 RESID 36 (P): CA 63.360 63.360 62.041 1.319 RESID 36 (P): CB 31.470 31.470 33.055 -1.585 RESID 37 (L): N 123.000 123.000 121.759 1.241 RESID 37 (L): C 176.300 176.300 177.478 -1.178 RESID 37 (L): CA 53.840 53.840 54.456 -0.616 RESID 37 (L): CB 43.690 43.690 42.956 0.734 RESID 37 (L): H 7.910 7.910 8.328 -0.418 RESID 38 (G): N 117.320 117.320 108.361 8.959 RESID 38 (G): C 172.340 172.340 172.982 -0.642 RESID 38 (G): CA 44.430 44.430 44.064 0.366 RESID 38 (G): H 9.110 9.110 8.119 0.991 RESID 39 (V): N 116.550 116.550 125.389 -8.839 RESID 39 (V): C 171.720 171.720 175.729 -4.009 RESID 39 (V): CA 59.000 59.000 61.589 -2.589 RESID 39 (V): CB 35.610 35.610 33.254 2.356 RESID 39 (V): H 7.980 7.980 8.349 -0.369 RESID 40 (I): N 125.640 125.640 122.158 3.482 RESID 40 (I): C 171.600 171.600 174.738 -3.138 RESID 40 (I): CA 58.540 58.540 58.203 0.337 RESID 40 (I): CB 44.130 44.130 41.641 2.489 RESID 40 (I): H 9.160 9.160 8.517 0.643 RESID 41 (G): N 111.830 111.830 110.539 1.291 RESID 41 (G): C 172.000 172.000 172.084 -0.084 RESID 41 (G): CA 43.150 43.150 44.415 -1.265 RESID 41 (G): H 8.930 8.930 8.334 0.596 RESID 42 (S): N 116.940 116.940 118.572 -1.632 RESID 42 (S): C 172.100 172.100 172.456 -0.356 RESID 42 (S): CA 56.220 56.220 56.843 -0.623 RESID 42 (S): CB 62.920 62.920 66.242 -3.322 RESID 42 (S): H 9.190 9.190 8.576 0.614 RESID 43 (F): N 129.230 129.230 126.550 2.680 RESID 43 (F): C 172.920 172.920 173.806 -0.886 RESID 43 (F): CA 55.960 55.960 56.347 -0.387 RESID 43 (F): CB 42.430 42.430 43.447 -1.017 RESID 43 (F): H 9.300 9.300 8.730 0.570 RESID 44 (T): N 126.530 126.530 122.769 3.761 RESID 44 (T): C 171.340 171.340 171.910 -0.570 RESID 44 (T): CA 60.410 60.410 59.912 0.498 RESID 44 (T): CB 70.220 70.220 71.330 -1.110 RESID 44 (T): H 8.820 8.820 8.037 0.783 RESID 45 (Y): N 125.840 125.840 128.339 -2.499 RESID 45 (Y): C 174.000 174.000 173.498 0.502 RESID 45 (Y): CA 55.670 55.670 55.214 0.456 RESID 45 (Y): CB 41.000 41.000 42.433 -1.433 RESID 45 (Y): H 8.210 8.210 8.162 0.048 RESID 46 (T): N 117.670 117.670 118.120 -0.450 RESID 46 (T): C 171.910 171.910 173.501 -1.591 RESID 46 (T): CA 58.720 58.720 59.494 -0.774 RESID 46 (T): CB 71.710 71.710 71.803 -0.093 RESID 46 (T): H 8.550 8.550 7.440 1.110 RESID 47 (E): N 112.160 112.160 121.461 -9.301 RESID 47 (E): CA 54.580 54.580 54.970 -0.390 RESID 47 (E): CB 32.670 32.670 34.921 -2.251 RESID 47 (E): H 8.170 8.170 8.829 -0.659 RESID 49 (S): CA 58.210 58.210 57.659 0.551 RESID 49 (S): CB 64.070 64.070 63.737 0.333 RESID 49 (S): H 174.130 174.130 8.655 165.475 RESID 50 (R): N 124.000 124.000 124.530 -0.530 RESID 50 (R): C 176.270 176.270 175.860 0.410 RESID 50 (R): CA 55.960 55.960 58.174 -2.214 RESID 50 (R): CB 30.980 30.980 30.198 0.782 RESID 50 (R): H 8.600 8.600 8.576 0.024 RESID 51 (T): N 115.720 115.720 112.781 2.939 RESID 51 (T): C 174.400 174.400 173.249 1.151 RESID 51 (T): CA 61.820 61.820 61.501 0.319 RESID 51 (T): H 8.240 8.240 7.584 0.656 RESID 52 (A): CA 52.000 52.000 52.214 -0.214 RESID 52 (A): CB 18.800 18.800 18.005 0.795 RESID 52 (A): H 175.230 175.230 8.499 166.730 RESID 53 (S): N 113.990 113.990 118.618 -4.628 RESID 53 (S): C 175.360 175.360 175.233 0.127 RESID 53 (S): CA 58.350 58.350 57.180 1.170 RESID 53 (S): CB 62.930 62.930 65.305 -2.375 RESID 53 (S): H 8.000 8.000 8.095 -0.095 RESID 54 (S): N 113.510 113.510 117.657 -4.147 RESID 54 (S): C 173.880 173.880 175.917 -2.037 RESID 54 (S): CA 58.500 58.500 60.472 -1.972 RESID 54 (S): CB 62.960 62.960 63.115 -0.155 RESID 54 (S): H 8.050 8.050 8.793 -0.743 RESID 55 (G): N 112.640 112.640 107.217 5.423 RESID 55 (G): CA 44.200 44.200 44.920 -0.720 RESID 55 (G): H 8.140 8.140 7.901 0.239 RESID 56 (D): CA 54.100 54.100 54.774 -0.674 RESID 56 (D): CB 41.000 41.000 38.210 2.790 RESID 56 (D): H 175.600 175.600 7.778 167.822 RESID 57 (Y): N 121.140 121.140 120.423 0.717 RESID 57 (Y): CA 57.280 57.280 60.591 -3.311 RESID 57 (Y): CB 38.400 38.400 39.334 -0.933 RESID 57 (Y): H 8.150 8.150 8.411 -0.261 RESID 59 (K): CA 55.410 55.410 57.552 -2.142 RESID 59 (K): CB 34.220 34.220 30.433 3.787 RESID 60 (N): N 122.740 122.740 115.597 7.143 RESID 60 (N): C 175.260 175.260 172.781 2.479 RESID 60 (N): CA 52.200 52.200 52.951 -0.751 RESID 60 (N): CB 40.230 40.230 40.432 -0.202 RESID 60 (N): H 8.360 8.360 7.711 0.649 RESID 61 (Q): N 120.450 120.450 124.126 -3.676 RESID 61 (Q): C 172.500 172.500 173.517 -1.017 RESID 61 (Q): CA 54.740 54.740 54.022 0.719 RESID 61 (Q): CB 34.840 34.840 33.061 1.779 RESID 61 (Q): H 8.530 8.530 8.202 0.328 RESID 62 (Y): N 123.620 123.620 122.488 1.132 RESID 62 (Y): C 171.430 171.430 173.363 -1.933 RESID 62 (Y): CA 56.840 56.840 56.092 0.748 RESID 62 (Y): CB 39.930 39.930 42.503 -2.573 RESID 62 (Y): H 8.610 8.610 7.694 0.916 RESID 63 (Y): N 123.920 123.920 123.608 0.312 RESID 63 (Y): C 174.280 174.280 174.632 -0.352 RESID 63 (Y): CA 54.580 54.580 55.383 -0.803 RESID 63 (Y): CB 41.320 41.320 41.693 -0.373 RESID 63 (Y): H 8.400 8.400 8.140 0.260 RESID 64 (G): N 107.510 107.510 109.621 -2.111 RESID 64 (G): C 174.090 174.090 171.994 2.096 RESID 64 (G): CA 44.570 44.570 44.041 0.529 RESID 64 (G): H 8.760 8.760 8.229 0.531 RESID 65 (I): N 128.470 128.470 126.411 2.059 RESID 65 (I): C 174.350 174.350 174.968 -0.618 RESID 65 (I): CA 59.960 59.960 59.935 0.025 RESID 65 (I): CB 39.740 39.740 40.550 -0.810 RESID 65 (I): H 8.900 8.900 8.208 0.692 RESID 66 (T): N 115.890 115.890 119.280 -3.390 RESID 66 (T): C 172.600 172.600 173.218 -0.618 RESID 66 (T): CA 58.670 58.670 59.242 -0.573 RESID 66 (T): CB 73.100 73.100 71.646 1.454 RESID 66 (T): H 8.900 8.900 8.620 0.280 RESID 67 (A): N 119.730 119.730 123.448 -3.718 RESID 67 (A): C 176.670 176.670 175.496 1.174 RESID 67 (A): CA 51.500 51.500 50.815 0.685 RESID 67 (A): CB 22.060 22.060 22.535 -0.475 RESID 67 (A): H 9.370 9.370 8.512 0.858 RESID 68 (G): N 104.240 104.240 106.837 -2.597 RESID 68 (G): CA 45.920 45.920 44.670 1.250 RESID 68 (G): H 8.900 8.900 8.147 0.753 RESID 69 (P): CA 61.040 61.040 61.216 -0.176 RESID 69 (P): CB 32.690 32.690 33.030 -0.340 RESID 70 (A): N 120.220 120.220 127.448 -7.228 RESID 70 (A): C 175.590 175.590 175.848 -0.258 RESID 70 (A): CA 49.490 49.490 51.203 -1.713 RESID 70 (A): CB 20.980 20.980 20.841 0.139 RESID 70 (A): H 7.870 7.870 8.798 -0.928 RESID 71 (Y): N 126.080 126.080 124.591 1.489 RESID 71 (Y): C 174.090 174.090 174.430 -0.340 RESID 71 (Y): CA 56.120 56.120 57.266 -1.146 RESID 71 (Y): CB 41.920 41.920 42.714 -0.794 RESID 71 (Y): H 9.780 9.780 9.016 0.764 RESID 72 (R): N 131.410 131.410 126.515 4.895 RESID 72 (R): C 174.160 174.160 174.717 -0.557 RESID 72 (R): CA 56.020 56.020 54.948 1.072 RESID 72 (R): CB 29.620 29.620 30.829 -1.209 RESID 72 (R): H 8.770 8.770 7.973 0.797 RESID 73 (I): N 129.550 129.550 125.304 4.246 RESID 73 (I): C 175.730 175.730 176.457 -0.727 RESID 73 (I): CA 62.950 62.950 58.583 4.367 RESID 73 (I): CB 38.510 38.510 38.186 0.324 RESID 73 (I): H 8.400 8.400 7.899 0.501 RESID 74 (N): N 114.870 114.870 125.444 -10.574 RESID 74 (N): C 174.860 174.860 175.214 -0.354 RESID 74 (N): CA 51.830 51.830 55.205 -3.375 RESID 74 (N): CB 36.840 36.840 38.782 -1.942 RESID 74 (N): H 7.920 7.920 8.669 -0.749 RESID 75 (D): N 113.980 113.980 118.927 -4.947 RESID 75 (D): C 175.820 175.820 177.159 -1.339 RESID 75 (D): CA 56.920 56.920 53.755 3.165 RESID 75 (D): CB 40.230 40.230 41.406 -1.176 RESID 75 (D): H 8.320 8.320 7.816 0.504 RESID 76 (W): N 113.600 113.600 120.305 -6.705 RESID 76 (W): C 176.310 176.310 175.211 1.099 RESID 76 (W): CA 55.410 55.410 56.911 -1.501 RESID 76 (W): CB 31.160 31.160 28.354 2.806 RESID 76 (W): H 7.970 7.970 8.368 -0.398 RESID 77 (A): N 125.520 125.520 121.228 4.292 RESID 77 (A): C 175.620 175.620 177.031 -1.411 RESID 77 (A): CA 52.070 52.070 51.030 1.040 RESID 77 (A): CB 21.140 21.140 19.704 1.436 RESID 77 (A): H 7.740 7.740 7.399 0.341 RESID 78 (S): N 114.140 114.140 115.928 -1.788 RESID 78 (S): C 170.060 170.060 173.347 -3.287 RESID 78 (S): CA 57.250 57.250 59.931 -2.681 RESID 78 (S): CB 65.320 65.320 64.210 1.110 RESID 78 (S): H 8.100 8.100 7.390 0.710 RESID 79 (I): N 120.650 120.650 123.709 -3.059 RESID 79 (I): C 172.470 172.470 173.779 -1.309 RESID 79 (I): CA 58.450 58.450 59.305 -0.855 RESID 79 (I): CB 42.100 42.100 41.977 0.123 RESID 79 (I): H 8.960 8.960 8.144 0.816 RESID 80 (Y): N 120.580 120.580 126.153 -5.573 RESID 80 (Y): C 173.000 173.000 173.656 -0.656 RESID 80 (Y): CA 55.980 55.980 54.980 1.000 RESID 80 (Y): CB 41.030 41.030 41.306 -0.276 RESID 80 (Y): H 8.360 8.360 8.228 0.132 RESID 81 (G): N 106.140 106.140 108.716 -2.576 RESID 81 (G): C 170.920 170.920 172.474 -1.554 RESID 81 (G): CA 44.000 44.000 43.797 0.203 RESID 81 (G): H 8.050 8.050 8.259 -0.209 RESID 82 (V): N 111.380 111.380 118.655 -7.275 RESID 82 (V): C 174.370 174.370 173.555 0.815 RESID 82 (V): CA 58.180 58.180 59.140 -0.960 RESID 82 (V): CB 35.440 35.440 35.312 0.128 RESID 82 (V): H 8.490 8.490 8.384 0.106 RESID 83 (V): N 113.660 113.660 120.197 -6.537 RESID 83 (V): C 174.680 174.680 175.134 -0.454 RESID 83 (V): CA 59.090 59.090 60.224 -1.134 RESID 83 (V): CB 36.020 36.020 35.021 0.999 RESID 83 (V): H 8.970 8.970 8.330 0.640 RESID 84 (G): N 108.310 108.310 112.439 -4.129 RESID 84 (G): C 171.440 171.440 172.214 -0.774 RESID 84 (G): CA 46.770 46.770 44.436 2.334 RESID 84 (G): H 8.480 8.480 8.734 -0.254 RESID 85 (V): N 122.520 122.520 119.428 3.092 RESID 85 (V): C 172.560 172.560 175.126 -2.566 RESID 85 (V): CA 59.170 59.170 59.846 -0.677 RESID 85 (V): CB 35.810 35.810 33.936 1.874 RESID 85 (V): H 8.920 8.920 8.167 0.753 RESID 86 (G): N 113.360 113.360 114.415 -1.055 RESID 86 (G): C 172.210 172.210 171.379 0.831 RESID 86 (G): CA 43.280 43.280 43.482 -0.202 RESID 86 (G): H 8.880 8.880 8.728 0.152 RESID 87 (Y): N 123.830 123.830 125.484 -1.654 RESID 87 (Y): C 174.030 174.030 173.244 0.786 RESID 87 (Y): CA 55.930 55.930 55.346 0.584 RESID 87 (Y): CB 42.030 42.030 42.198 -0.168 RESID 87 (Y): H 9.310 9.310 8.042 1.268 RESID 88 (G): N 112.300 112.300 112.299 0.001 RESID 88 (G): C 170.620 170.620 171.083 -0.463 RESID 88 (G): CA 44.400 44.400 43.399 1.001 RESID 88 (G): H 8.000 8.000 7.784 0.216 RESID 89 (K): N 122.410 122.410 123.452 -1.042 RESID 89 (K): CA 54.480 54.480 54.203 0.277 RESID 89 (K): H 8.230 8.230 8.090 0.140 RESID 90 (F): C 175.190 175.190 175.430 -0.240 RESID 90 (F): CA 55.030 55.030 56.982 -1.952 RESID 90 (F): CB 40.510 40.510 41.101 -0.591 RESID 91 (Q): N 122.380 122.380 120.819 1.561 RESID 91 (Q): CA 55.330 55.330 54.507 0.823 RESID 91 (Q): CB 29.700 29.700 31.551 -1.851 RESID 91 (Q): H 8.370 8.370 8.484 -0.114 RESID 94 (E): N 175.780 175.780 118.853 56.927 RESID 94 (E): CA 57.030 57.030 55.665 1.365 RESID 94 (E): CB 29.460 29.460 30.268 -0.808 RESID 95 (Y): N 120.240 120.240 119.446 0.794 RESID 95 (Y): CA 55.290 55.290 57.787 -2.497 RESID 95 (Y): CB 37.730 37.730 38.021 -0.291 RESID 95 (Y): H 7.830 7.830 8.575 -0.745 RESID 97 (T): CA 62.210 62.210 59.981 2.228 RESID 97 (T): H 174.320 174.320 7.908 166.412 RESID 98 (Y): N 122.540 122.540 120.284 2.256 RESID 98 (Y): C 175.000 175.000 176.625 -1.625 RESID 98 (Y): CA 57.530 57.530 60.187 -2.657 RESID 98 (Y): CB 38.350 38.350 38.815 -0.465 RESID 98 (Y): H 8.040 8.040 8.539 -0.499 RESID 101 (D): CA 54.020 54.020 54.503 -0.483 RESID 101 (D): CB 39.700 39.700 41.017 -1.317 RESID 101 (D): H 176.040 176.040 7.939 168.101 RESID 102 (T): N 117.650 117.650 115.108 2.542 RESID 102 (T): C 173.840 173.840 173.247 0.593 RESID 102 (T): CA 61.590 61.590 60.128 1.462 RESID 102 (T): CB 69.970 69.970 71.595 -1.625 RESID 102 (T): H 8.520 8.520 8.035 0.485 RESID 103 (S): N 119.470 119.470 116.482 2.988 RESID 103 (S): C 173.580 173.580 173.066 0.514 RESID 103 (S): CA 57.310 57.310 56.723 0.587 RESID 103 (S): H 8.240 8.240 8.469 -0.229 RESID 104 (D): N 122.250 122.250 120.909 1.341 RESID 104 (D): C 173.100 173.100 173.824 -0.724 RESID 104 (D): CA 53.600 53.600 53.897 -0.297 RESID 104 (D): CB 44.060 44.060 44.874 -0.814 RESID 104 (D): H 8.270 8.270 7.663 0.607 RESID 105 (Y): N 116.040 116.040 119.886 -3.846 RESID 105 (Y): C 175.860 175.860 176.868 -1.008 RESID 105 (Y): CA 55.550 55.550 56.615 -1.065 RESID 105 (Y): CB 41.630 41.630 41.227 0.403 RESID 105 (Y): H 8.560 8.560 8.653 -0.093 RESID 106 (G): N 108.500 108.500 108.683 -0.183 RESID 106 (G): C 172.030 172.030 171.590 0.440 RESID 106 (G): CA 44.490 44.490 44.362 0.128 RESID 106 (G): H 9.190 9.190 8.644 0.546 RESID 107 (F): N 121.420 121.420 119.581 1.839 RESID 107 (F): C 175.430 175.430 175.509 -0.079 RESID 107 (F): CA 57.540 57.540 57.050 0.490 RESID 107 (F): CB 40.200 40.200 41.177 -0.977 RESID 107 (F): H 8.860 8.860 8.687 0.173 RESID 108 (S): N 123.250 123.250 118.901 4.349 RESID 108 (S): C 171.430 171.430 172.923 -1.493 RESID 108 (S): CA 56.100 56.100 57.111 -1.011 RESID 108 (S): CB 65.720 65.720 65.724 -0.004 RESID 108 (S): H 8.110 8.110 8.811 -0.701 RESID 109 (Y): N 117.840 117.840 125.550 -7.710 RESID 109 (Y): C 173.560 173.560 173.679 -0.119 RESID 109 (Y): CA 55.320 55.320 56.347 -1.027 RESID 109 (Y): CB 39.560 39.560 42.789 -3.229 RESID 109 (Y): H 8.480 8.480 8.511 -0.031 RESID 110 (G): N 106.400 106.400 111.446 -5.046 RESID 110 (G): C 171.350 171.350 170.959 0.391 RESID 110 (G): CA 46.160 46.160 43.684 2.476 RESID 110 (G): H 8.980 8.980 7.980 1.000 RESID 111 (A): N 119.140 119.140 120.749 -1.609 RESID 111 (A): C 174.640 174.640 174.704 -0.064 RESID 111 (A): CA 50.970 50.970 50.351 0.619 RESID 111 (A): CB 22.150 22.150 22.620 -0.470 RESID 111 (A): H 8.390 8.390 7.444 0.946 RESID 112 (G): N 106.070 106.070 106.648 -0.578 RESID 112 (G): C 169.770 169.770 171.808 -2.038 RESID 112 (G): CA 45.270 45.270 44.391 0.879 RESID 112 (G): H 7.820 7.820 7.476 0.344 RESID 113 (L): N 116.370 116.370 119.740 -3.370 RESID 113 (L): C 175.090 175.090 175.601 -0.511 RESID 113 (L): CA 52.690 52.690 53.261 -0.571 RESID 113 (L): CB 46.560 46.560 45.840 0.720 RESID 113 (L): H 8.930 8.930 8.477 0.453 RESID 114 (Q): N 115.860 115.860 120.151 -4.291 RESID 114 (Q): C 176.910 176.910 174.418 2.492 RESID 114 (Q): CA 53.730 53.730 54.411 -0.681 RESID 114 (Q): CB 33.290 33.290 32.771 0.519 RESID 114 (Q): H 7.860 7.860 8.377 -0.517 RESID 115 (F): N 126.580 126.580 124.807 1.773 RESID 115 (F): C 175.740 175.740 173.687 2.053 RESID 115 (F): CA 55.200 55.200 57.082 -1.882 RESID 115 (F): CB 43.370 43.370 41.066 2.304 RESID 115 (F): H 9.750 9.750 8.951 0.799 RESID 116 (N): N 119.920 119.920 120.781 -0.861 RESID 116 (N): CA 51.200 51.200 50.246 0.954 RESID 116 (N): CB 40.650 40.650 39.462 1.188 RESID 116 (N): H 9.450 9.450 8.450 1.000 RESID 117 (P): CA 63.700 63.700 61.824 1.876 RESID 118 (M): N 110.530 110.530 118.549 -8.019 RESID 118 (M): C 176.130 176.130 177.316 -1.186 RESID 118 (M): CA 53.980 53.980 55.505 -1.525 RESID 118 (M): CB 36.310 36.310 31.669 4.641 RESID 118 (M): H 7.310 7.310 8.284 -0.974 RESID 119 (E): N 120.320 120.320 119.790 0.530 RESID 119 (E): C 176.810 176.810 177.393 -0.583 RESID 119 (E): CA 59.600 59.600 57.427 2.173 RESID 119 (E): CB 29.150 29.150 29.440 -0.290 RESID 119 (E): H 9.120 9.120 8.840 0.280 RESID 120 (N): N 112.490 112.490 119.103 -6.613 RESID 120 (N): C 174.080 174.080 175.658 -1.578 RESID 120 (N): CA 53.400 53.400 55.069 -1.669 RESID 120 (N): CB 38.830 38.830 38.380 0.450 RESID 120 (N): H 8.430 8.430 8.682 -0.252 RESID 121 (V): N 117.760 117.760 113.978 3.782 RESID 121 (V): C 174.750 174.750 175.424 -0.674 RESID 121 (V): CA 60.690 60.690 61.524 -0.834 RESID 121 (V): CB 34.900 34.900 29.882 5.018 RESID 121 (V): H 7.500 7.500 7.413 0.087 RESID 122 (A): N 127.190 127.190 123.430 3.760 RESID 122 (A): C 175.140 175.140 175.106 0.034 RESID 122 (A): CA 49.390 49.390 50.691 -1.301 RESID 122 (A): CB 22.820 22.820 21.683 1.137 RESID 122 (A): H 8.230 8.230 7.283 0.947 RESID 123 (L): N 120.270 120.270 125.271 -5.001 RESID 123 (L): C 174.310 174.310 174.705 -0.395 RESID 123 (L): CA 53.660 53.660 53.393 0.267 RESID 123 (L): CB 44.510 44.510 46.806 -2.296 RESID 123 (L): H 8.910 8.910 8.533 0.377 RESID 124 (D): N 127.350 127.350 123.194 4.156 RESID 124 (D): C 171.830 171.830 174.502 -2.672 RESID 124 (D): CA 53.820 53.820 51.812 2.008 RESID 124 (D): CB 47.490 47.490 43.887 3.603 RESID 124 (D): H 8.580 8.580 8.705 -0.125 RESID 125 (F): N 123.390 123.390 122.106 1.284 RESID 125 (F): C 174.130 174.130 173.673 0.457 RESID 125 (F): CA 55.660 55.660 56.638 -0.978 RESID 125 (F): CB 42.700 42.700 43.218 -0.518 RESID 125 (F): H 8.670 8.670 8.473 0.197 RESID 126 (S): N 118.680 118.680 121.455 -2.775 RESID 126 (S): C 169.980 169.980 172.111 -2.131 RESID 126 (S): CA 58.120 58.120 56.040 2.080 RESID 126 (S): CB 66.950 66.950 65.893 1.057 RESID 126 (S): H 9.390 9.390 8.102 1.288 RESID 127 (Y): N 119.080 119.080 120.824 -1.744 RESID 127 (Y): C 174.390 174.390 173.474 0.916 RESID 127 (Y): CA 55.440 55.440 54.628 0.812 RESID 127 (Y): CB 43.100 43.100 41.647 1.454 RESID 127 (Y): H 8.610 8.610 8.396 0.214 RESID 128 (E): N 130.070 130.070 121.998 8.072 RESID 128 (E): C 172.590 172.590 174.509 -1.919 RESID 128 (E): CA 54.130 54.130 54.394 -0.264 RESID 128 (E): CB 33.500 33.500 33.815 -0.315 RESID 128 (E): H 8.510 8.510 8.594 -0.084 RESID 129 (Q): N 128.670 128.670 127.149 1.521 RESID 129 (Q): C 173.690 173.690 174.719 -1.029 RESID 129 (Q): CA 53.210 53.210 54.075 -0.865 RESID 129 (Q): CB 31.050 31.050 32.587 -1.537 RESID 129 (Q): H 9.330 9.330 8.771 0.559 RESID 130 (S): N 118.630 118.630 121.736 -3.106 RESID 130 (S): C 174.210 174.210 173.823 0.387 RESID 130 (S): CA 56.450 56.450 57.355 -0.905 RESID 130 (S): CB 66.260 66.260 65.783 0.477 RESID 130 (S): H 8.580 8.580 8.083 0.497 RESID 131 (R): N 126.850 126.850 124.722 2.128 RESID 131 (R): C 174.740 174.740 176.019 -1.279 RESID 131 (R): CA 55.340 55.340 55.653 -0.313 RESID 131 (R): CB 30.910 30.910 31.803 -0.893 RESID 131 (R): H 7.690 7.690 8.864 -1.174 RESID 132 (I): N 129.470 129.470 126.515 2.955 RESID 132 (I): C 175.500 175.500 176.292 -0.792 RESID 132 (I): CA 58.890 58.890 61.477 -2.587 RESID 132 (I): CB 38.320 38.320 37.327 0.993 RESID 132 (I): H 8.730 8.730 8.689 0.041 RESID 133 (R): N 127.220 127.220 128.809 -1.589 RESID 133 (R): CA 58.110 58.110 55.676 2.433 RESID 133 (R): CB 27.320 27.320 31.048 -3.728 RESID 133 (R): H 9.400 9.400 8.226 1.174 RESID 134 (S): C 173.290 173.290 173.513 -0.223 RESID 134 (S): CA 58.490 58.490 60.044 -1.554 RESID 134 (S): CB 62.860 62.860 63.125 -0.265 RESID 135 (V): N 124.810 124.810 121.242 3.568 RESID 135 (V): C 174.650 174.650 174.110 0.540 RESID 135 (V): CA 61.870 61.870 61.381 0.489 RESID 135 (V): CB 32.060 32.060 33.817 -1.757 RESID 135 (V): H 8.270 8.270 7.350 0.920 RESID 136 (D): N 127.750 127.750 125.404 2.346 RESID 136 (D): C 175.130 175.130 175.265 -0.135 RESID 136 (D): CA 54.220 54.220 52.660 1.560 RESID 136 (D): CB 41.750 41.750 43.417 -1.667 RESID 136 (D): H 8.010 8.010 8.446 -0.436 RESID 137 (V): N 124.520 124.520 123.814 0.706 RESID 137 (V): C 174.690 174.690 175.188 -0.498 RESID 137 (V): CA 60.450 60.450 61.337 -0.887 RESID 137 (V): CB 32.800 32.800 33.428 -0.628 RESID 137 (V): H 8.720 8.720 7.772 0.948 RESID 138 (G): N 116.920 116.920 115.588 1.332 RESID 138 (G): C 172.930 172.930 172.648 0.282 RESID 138 (G): CA 44.480 44.480 44.077 0.403 RESID 138 (G): H 8.240 8.240 8.584 -0.344 RESID 139 (T): N 125.070 125.070 121.611 3.459 RESID 139 (T): C 171.920 171.920 172.999 -1.079 RESID 139 (T): CA 60.890 60.890 60.932 -0.042 RESID 139 (T): CB 70.290 70.290 71.270 -0.980 RESID 139 (T): H 8.710 8.710 7.861 0.849 RESID 140 (W): N 125.840 125.840 126.037 -0.197 RESID 140 (W): C 175.070 175.070 175.313 -0.243 RESID 140 (W): CA 55.130 55.130 56.130 -1.000 RESID 140 (W): CB 32.100 32.100 32.662 -0.562 RESID 140 (W): H 8.330 8.330 8.639 -0.309 RESID 141 (I): N 123.240 123.240 115.042 8.198 RESID 141 (I): C 174.870 174.870 173.528 1.342 RESID 141 (I): CA 60.390 60.390 58.782 1.608 RESID 141 (I): CB 40.630 40.630 42.450 -1.820 RESID 141 (I): H 8.980 8.980 8.528 0.452 RESID 142 (A): N 127.680 127.680 124.686 2.994 RESID 142 (A): C 175.700 175.700 175.949 -0.249 RESID 142 (A): CA 50.530 50.530 50.668 -0.138 RESID 142 (A): CB 22.210 22.210 22.766 -0.556 RESID 142 (A): H 8.350 8.350 8.501 -0.151 RESID 143 (G): N 109.030 109.030 109.704 -0.674 RESID 143 (G): C 172.090 172.090 171.951 0.139 RESID 143 (G): CA 45.430 45.430 44.380 1.050 RESID 143 (G): H 9.520 9.520 8.538 0.982 RESID 144 (V): N 114.110 114.110 115.742 -1.632 RESID 144 (V): C 174.010 174.010 174.541 -0.531 RESID 144 (V): CA 58.270 58.270 58.283 -0.013 RESID 144 (V): CB 35.490 35.490 34.934 0.556 RESID 144 (V): H 8.750 8.750 8.550 0.200 RESID 145 (G): N 107.360 107.360 110.359 -2.999 RESID 145 (G): C 171.210 171.210 171.750 -0.540 RESID 145 (G): CA 46.770 46.770 44.776 1.994 RESID 145 (G): H 8.590 8.590 8.481 0.109 RESID 146 (Y): N 121.960 121.960 115.039 6.921 RESID 146 (Y): C 172.440 172.440 173.345 -0.905 RESID 146 (Y): CA 55.250 55.250 55.303 -0.053 RESID 146 (Y): CB 44.270 44.270 41.190 3.080 RESID 146 (Y): H 8.370 8.370 7.816 0.554 RESID 147 (R): N 129.590 129.590 120.400 9.190 RESID 147 (R): C 173.850 173.850 175.804 -1.954 RESID 147 (R): CA 53.360 53.360 54.181 -0.821 RESID 147 (R): CB 32.420 32.420 33.534 -1.114 RESID 147 (R): H 7.690 7.690 8.387 -0.697 N HA C CA CB H RESID 3 (S): 7.456 ----- -0.393 -0.458 -0.633 0.813 RESID 4 (T): 4.919 ----- 1.173 1.231 -1.211 0.469 RESID 5 (V): 7.277 ----- -0.036 -1.010 -0.396 1.044 RESID 6 (T): -5.888 ----- -0.388 -2.064 -0.869 0.734 RESID 7 (G): -5.360 ----- 0.465 0.546 ----- 0.411 RESID 8 (G): -2.876 ----- 1.246 1.109 ----- 1.028 RESID 9 (Y): 3.537 ----- -1.845 0.627 -1.716 0.186 RESID 10 (A): 6.389 ----- -1.857 -1.552 -0.396 -2.365 RESID 11 (Q): -2.803 ----- 0.184 0.292 -0.679 -0.309 RESID 12 (S): 5.911 ----- -1.648 1.322 -1.621 0.552 RESID 13 (D): 1.928 ----- -0.678 -0.883 1.089 1.007 RESID 14 (A): 3.048 ----- -1.244 -2.099 -0.604 0.426 RESID 15 (Q): 1.637 ----- 0.390 2.363 -2.207 -0.087 RESID 16 (G): 4.668 ----- -0.236 -0.499 ----- 0.356 RESID 17 (Q): -0.315 ----- 1.021 -2.206 4.410 -0.716 RESID 18 (M): 3.972 ----- 1.027 1.565 -0.525 0.711 RESID 19 (N): -1.370 ----- 0.006 0.093 -0.284 -0.595 RESID 20 (K): 1.101 ----- 0.900 -1.012 -1.532 -0.112 RESID 21 (M): 0.306 ----- 0.667 0.166 -2.406 0.781 RESID 22 (G): 1.426 ----- 1.756 -0.361 ----- 0.103 RESID 23 (G): 9.694 ----- -0.196 1.975 ----- -0.214 RESID 24 (F): 2.070 ----- -1.827 0.155 1.212 0.907 RESID 25 (N): 1.358 ----- -1.527 -1.361 4.375 -0.075 RESID 26 (L): 6.224 ----- 0.156 -0.225 0.869 0.931 RESID 27 (K): -3.900 ----- 0.565 0.601 0.013 0.644 RESID 28 (Y): -2.105 ----- -2.211 0.233 -0.289 -0.105 RESID 29 (R): 8.663 ----- -1.762 -0.924 -0.932 0.656 RESID 30 (Y): 4.109 ----- -0.949 -0.461 1.969 0.632 RESID 31 (E): 4.164 ----- -1.961 -0.871 2.636 -0.126 RESID 32 (E): -1.807 ----- 1.676 -0.332 -1.468 0.634 RESID 33 (D): 1.067 ----- 0.781 1.924 -1.525 0.219 RESID 34 (N): -2.161 ----- -1.954 -1.972 -0.701 -0.088 RESID 35 (S): -0.291 ----- ----- -4.149 1.575 -0.749 RESID 36 (P): ----- ----- ----- 1.319 -1.585 ----- RESID 37 (L): 1.241 ----- -1.178 -0.616 0.734 -0.418 RESID 38 (G): 8.959 ----- -0.642 0.366 ----- 0.991 RESID 39 (V): -8.839 ----- -4.009 -2.589 2.356 -0.369 RESID 40 (I): 3.482 ----- -3.138 0.337 2.489 0.643 RESID 41 (G): 1.291 ----- -0.084 -1.265 ----- 0.596 RESID 42 (S): -1.632 ----- -0.356 -0.623 -3.322 0.614 RESID 43 (F): 2.680 ----- -0.886 -0.387 -1.017 0.570 RESID 44 (T): 3.761 ----- -0.570 0.498 -1.110 0.783 RESID 45 (Y): -2.499 ----- 0.502 0.456 -1.433 0.048 RESID 46 (T): -0.450 ----- -1.591 -0.774 -0.093 1.110 RESID 47 (E): -9.301 ----- ----- -0.390 -2.251 -0.659 RESID 49 (S): ----- ----- ----- 0.551 0.333 165.475 RESID 50 (R): -0.530 ----- 0.410 -2.214 0.782 0.024 RESID 51 (T): 2.939 ----- 1.151 0.319 ----- 0.656 RESID 52 (A): ----- ----- ----- -0.214 0.795 166.730 RESID 53 (S): -4.628 ----- 0.127 1.170 -2.375 -0.095 RESID 54 (S): -4.147 ----- -2.037 -1.972 -0.155 -0.743 RESID 55 (G): 5.423 ----- ----- -0.720 ----- 0.239 RESID 56 (D): ----- ----- ----- -0.674 2.790 167.822 RESID 57 (Y): 0.717 ----- ----- -3.311 -0.933 -0.261 RESID 59 (K): ----- ----- ----- -2.142 3.787 ----- RESID 60 (N): 7.143 ----- 2.479 -0.751 -0.202 0.649 RESID 61 (Q): -3.676 ----- -1.017 0.719 1.779 0.328 RESID 62 (Y): 1.132 ----- -1.933 0.748 -2.573 0.916 RESID 63 (Y): 0.312 ----- -0.352 -0.803 -0.373 0.260 RESID 64 (G): -2.111 ----- 2.096 0.529 ----- 0.531 RESID 65 (I): 2.059 ----- -0.618 0.025 -0.810 0.692 RESID 66 (T): -3.390 ----- -0.618 -0.573 1.454 0.280 RESID 67 (A): -3.718 ----- 1.174 0.685 -0.475 0.858 RESID 68 (G): -2.597 ----- ----- 1.250 ----- 0.753 RESID 69 (P): ----- ----- ----- -0.176 -0.340 ----- RESID 70 (A): -7.228 ----- -0.258 -1.713 0.139 -0.928 RESID 71 (Y): 1.489 ----- -0.340 -1.146 -0.794 0.764 RESID 72 (R): 4.895 ----- -0.557 1.072 -1.209 0.797 RESID 73 (I): 4.246 ----- -0.727 4.367 0.324 0.501 RESID 74 (N): -10.574 ----- -0.354 -3.375 -1.942 -0.749 RESID 75 (D): -4.947 ----- -1.339 3.165 -1.176 0.504 RESID 76 (W): -6.705 ----- 1.099 -1.501 2.806 -0.398 RESID 77 (A): 4.292 ----- -1.411 1.040 1.436 0.341 RESID 78 (S): -1.788 ----- -3.287 -2.681 1.110 0.710 RESID 79 (I): -3.059 ----- -1.309 -0.855 0.123 0.816 RESID 80 (Y): -5.573 ----- -0.656 1.000 -0.276 0.132 RESID 81 (G): -2.576 ----- -1.554 0.203 ----- -0.209 RESID 82 (V): -7.275 ----- 0.815 -0.960 0.128 0.106 RESID 83 (V): -6.537 ----- -0.454 -1.134 0.999 0.640 RESID 84 (G): -4.129 ----- -0.774 2.334 ----- -0.254 RESID 85 (V): 3.092 ----- -2.566 -0.677 1.874 0.753 RESID 86 (G): -1.055 ----- 0.831 -0.202 ----- 0.152 RESID 87 (Y): -1.654 ----- 0.786 0.584 -0.168 1.268 RESID 88 (G): 0.001 ----- -0.463 1.001 ----- 0.216 RESID 89 (K): -1.042 ----- ----- 0.277 ----- 0.140 RESID 90 (F): ----- ----- -0.240 -1.952 -0.591 ----- RESID 91 (Q): 1.561 ----- ----- 0.823 -1.851 -0.114 RESID 94 (E): 56.927 ----- ----- 1.365 -0.808 ----- RESID 95 (Y): 0.794 ----- ----- -2.497 -0.291 -0.745 RESID 97 (T): ----- ----- ----- 2.228 ----- 166.412 RESID 98 (Y): 2.256 ----- -1.625 -2.657 -0.465 -0.499 RESID 101 (D): ----- ----- ----- -0.483 -1.317 168.101 RESID 102 (T): 2.542 ----- 0.593 1.462 -1.625 0.485 RESID 103 (S): 2.988 ----- 0.514 0.587 ----- -0.229 RESID 104 (D): 1.341 ----- -0.724 -0.297 -0.814 0.607 RESID 105 (Y): -3.846 ----- -1.008 -1.065 0.403 -0.093 RESID 106 (G): -0.183 ----- 0.440 0.128 ----- 0.546 RESID 107 (F): 1.839 ----- -0.079 0.490 -0.977 0.173 RESID 108 (S): 4.349 ----- -1.493 -1.011 -0.004 -0.701 RESID 109 (Y): -7.710 ----- -0.119 -1.027 -3.229 -0.031 RESID 110 (G): -5.046 ----- 0.391 2.476 ----- 1.000 RESID 111 (A): -1.609 ----- -0.064 0.619 -0.470 0.946 RESID 112 (G): -0.578 ----- -2.038 0.879 ----- 0.344 RESID 113 (L): -3.370 ----- -0.511 -0.571 0.720 0.453 RESID 114 (Q): -4.291 ----- 2.492 -0.681 0.519 -0.517 RESID 115 (F): 1.773 ----- 2.053 -1.882 2.304 0.799 RESID 116 (N): -0.861 ----- ----- 0.954 1.188 1.000 RESID 117 (P): ----- ----- ----- 1.876 ----- ----- RESID 118 (M): -8.019 ----- -1.186 -1.525 4.641 -0.974 RESID 119 (E): 0.530 ----- -0.583 2.173 -0.290 0.280 RESID 120 (N): -6.613 ----- -1.578 -1.669 0.450 -0.252 RESID 121 (V): 3.782 ----- -0.674 -0.834 5.018 0.087 RESID 122 (A): 3.760 ----- 0.034 -1.301 1.137 0.947 RESID 123 (L): -5.001 ----- -0.395 0.267 -2.296 0.377 RESID 124 (D): 4.156 ----- -2.672 2.008 3.603 -0.125 RESID 125 (F): 1.284 ----- 0.457 -0.978 -0.518 0.197 RESID 126 (S): -2.775 ----- -2.131 2.080 1.057 1.288 RESID 127 (Y): -1.744 ----- 0.916 0.812 1.454 0.214 RESID 128 (E): 8.072 ----- -1.919 -0.264 -0.315 -0.084 RESID 129 (Q): 1.521 ----- -1.029 -0.865 -1.537 0.559 RESID 130 (S): -3.106 ----- 0.387 -0.905 0.477 0.497 RESID 131 (R): 2.128 ----- -1.279 -0.313 -0.893 -1.174 RESID 132 (I): 2.955 ----- -0.792 -2.587 0.993 0.041 RESID 133 (R): -1.589 ----- ----- 2.433 -3.728 1.174 RESID 134 (S): ----- ----- -0.223 -1.554 -0.265 ----- RESID 135 (V): 3.568 ----- 0.540 0.489 -1.757 0.920 RESID 136 (D): 2.346 ----- -0.135 1.560 -1.667 -0.436 RESID 137 (V): 0.706 ----- -0.498 -0.887 -0.628 0.948 RESID 138 (G): 1.332 ----- 0.282 0.403 ----- -0.344 RESID 139 (T): 3.459 ----- -1.079 -0.042 -0.980 0.849 RESID 140 (W): -0.197 ----- -0.243 -1.000 -0.562 -0.309 RESID 141 (I): 8.198 ----- 1.342 1.608 -1.820 0.452 RESID 142 (A): 2.994 ----- -0.249 -0.138 -0.556 -0.151 RESID 143 (G): -0.674 ----- 0.139 1.050 ----- 0.982 RESID 144 (V): -1.632 ----- -0.531 -0.013 0.556 0.200 RESID 145 (G): -2.999 ----- -0.540 1.994 ----- 0.109 RESID 146 (Y): 6.921 ----- -0.905 -0.053 3.080 0.554 RESID 147 (R): 9.190 ----- -1.954 -0.821 -1.114 -0.697 DATA CS_STAT_INFO N RMS: 6.583 ppm Count: 128 Average Difference: -0.719 +/- 6.570 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 119 Average Difference: 0.425 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 139 Average Difference: 0.129 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 114 Average Difference: 0.017 +/- 1.707 ppm DATA CS_STAT_INFO HN RMS: 32.491 ppm Count: 132 Average Difference: -6.563 +/- 31.943 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 111.512 2.768 RESID 2 (T): C 173.570 173.570 173.101 0.469 RESID 2 (T): CA 61.040 61.040 63.054 -2.014 RESID 2 (T): CB 71.930 71.930 66.951 4.979 RESID 2 (T): H 8.490 8.490 8.117 0.373 RESID 3 (S): N 122.430 122.430 113.587 8.843 RESID 3 (S): C 172.590 172.590 173.211 -0.621 RESID 3 (S): CA 56.760 56.760 57.130 -0.370 RESID 3 (S): CB 65.480 65.480 67.184 -1.704 RESID 3 (S): H 9.000 9.000 7.697 1.303 RESID 4 (T): N 117.240 117.240 112.277 4.963 RESID 4 (T): C 174.640 174.640 173.063 1.577 RESID 4 (T): CA 61.390 61.390 59.901 1.489 RESID 4 (T): CB 70.680 70.680 71.860 -1.180 RESID 4 (T): H 8.610 8.610 8.333 0.277 RESID 5 (V): N 129.440 129.440 122.582 6.858 RESID 5 (V): C 174.770 174.770 174.577 0.193 RESID 5 (V): CA 59.760 59.760 60.659 -0.899 RESID 5 (V): CB 33.490 33.490 34.335 -0.845 RESID 5 (V): H 8.750 8.750 7.721 1.029 RESID 6 (T): N 116.430 116.430 122.648 -6.218 RESID 6 (T): C 172.930 172.930 173.338 -0.408 RESID 6 (T): CA 58.590 58.590 60.985 -2.395 RESID 6 (T): CB 70.930 70.930 71.957 -1.027 RESID 6 (T): H 8.890 8.890 7.988 0.902 RESID 7 (G): N 105.590 105.590 110.797 -5.207 RESID 7 (G): C 172.430 172.430 171.762 0.668 RESID 7 (G): CA 44.320 44.320 43.630 0.690 RESID 7 (G): H 8.760 8.760 8.279 0.481 RESID 8 (G): N 106.530 106.530 109.064 -2.534 RESID 8 (G): C 173.030 173.030 171.615 1.415 RESID 8 (G): CA 45.930 45.930 44.276 1.654 RESID 8 (G): H 9.100 9.100 7.621 1.479 RESID 9 (Y): N 121.730 121.730 118.604 3.126 RESID 9 (Y): C 172.390 172.390 174.364 -1.974 RESID 9 (Y): CA 56.840 56.840 56.238 0.602 RESID 9 (Y): CB 41.080 41.080 42.393 -1.313 RESID 9 (Y): H 8.410 8.410 8.263 0.147 RESID 10 (A): N 128.460 128.460 123.666 4.794 RESID 10 (A): C 174.020 174.020 175.754 -1.734 RESID 10 (A): CA 48.210 48.210 49.884 -1.674 RESID 10 (A): CB 22.220 22.220 22.839 -0.619 RESID 10 (A): H 6.910 6.910 9.067 -2.157 RESID 11 (Q): N 118.830 118.830 120.825 -1.995 RESID 11 (Q): C 175.650 175.650 175.170 0.480 RESID 11 (Q): CA 53.830 53.830 54.325 -0.495 RESID 11 (Q): CB 32.060 32.060 33.252 -1.192 RESID 11 (Q): H 8.100 8.100 8.517 -0.417 RESID 12 (S): N 124.200 124.200 117.509 6.691 RESID 12 (S): C 172.710 172.710 173.512 -0.802 RESID 12 (S): CA 57.190 57.190 56.148 1.042 RESID 12 (S): CB 64.180 64.180 65.631 -1.451 RESID 12 (S): H 9.160 9.160 8.695 0.465 RESID 13 (D): N 124.950 124.950 127.629 -2.679 RESID 13 (D): C 174.860 174.860 174.894 -0.034 RESID 13 (D): CA 52.960 52.960 53.949 -0.989 RESID 13 (D): CB 42.920 42.920 42.819 0.101 RESID 13 (D): H 9.070 9.070 8.210 0.860 RESID 14 (A): N 128.730 128.730 128.425 0.305 RESID 14 (A): C 176.230 176.230 176.884 -0.654 RESID 14 (A): CA 49.810 49.810 51.608 -1.798 RESID 14 (A): CB 19.500 19.500 20.691 -1.191 RESID 14 (A): H 8.560 8.560 8.300 0.260 RESID 15 (Q): N 122.750 122.750 122.525 0.225 RESID 15 (Q): C 176.660 176.660 176.298 0.362 RESID 15 (Q): CA 57.120 57.120 54.311 2.809 RESID 15 (Q): CB 28.160 28.160 29.819 -1.659 RESID 15 (Q): H 8.340 8.340 8.422 -0.082 RESID 16 (G): N 112.800 112.800 108.418 4.382 RESID 16 (G): C 174.400 174.400 174.196 0.204 RESID 16 (G): CA 45.180 45.180 45.232 -0.052 RESID 16 (G): H 8.650 8.650 8.530 0.120 RESID 17 (Q): N 119.300 119.300 117.039 2.261 RESID 17 (Q): C 175.720 175.720 174.839 0.881 RESID 17 (Q): CA 54.600 54.600 57.356 -2.756 RESID 17 (Q): CB 32.800 32.800 27.544 5.256 RESID 17 (Q): H 8.080 8.080 8.611 -0.531 RESID 18 (M): N 120.170 120.170 115.186 4.984 RESID 18 (M): C 175.400 175.400 174.646 0.754 RESID 18 (M): CA 55.980 55.980 54.726 1.254 RESID 18 (M): CB 35.590 35.590 35.724 -0.134 RESID 18 (M): H 8.370 8.370 7.485 0.885 RESID 19 (N): N 117.900 117.900 119.678 -1.778 RESID 19 (N): C 174.400 174.400 175.005 -0.605 RESID 19 (N): CA 52.300 52.300 52.446 -0.146 RESID 19 (N): CB 39.400 39.400 39.765 -0.365 RESID 19 (N): H 7.990 7.990 8.438 -0.448 RESID 20 (K): N 120.800 120.800 121.337 -0.537 RESID 20 (K): C 176.410 176.410 176.042 0.368 RESID 20 (K): CA 55.700 55.700 56.979 -1.279 RESID 20 (K): CB 31.900 31.900 33.401 -1.501 RESID 20 (K): H 8.340 8.340 8.427 -0.087 RESID 21 (M): N 120.500 120.500 118.036 2.464 RESID 21 (M): C 175.270 175.270 175.375 -0.105 RESID 21 (M): CA 54.800 54.800 53.484 1.316 RESID 21 (M): CB 34.730 34.730 36.469 -1.740 RESID 21 (M): H 8.580 8.580 8.041 0.539 RESID 22 (G): N 111.280 111.280 107.774 3.506 RESID 22 (G): C 174.030 174.030 172.515 1.515 RESID 22 (G): CA 43.810 43.810 44.056 -0.246 RESID 22 (G): H 8.430 8.430 8.566 -0.136 RESID 23 (G): N 120.170 120.170 108.864 11.306 RESID 23 (G): C 171.850 171.850 171.830 0.020 RESID 23 (G): CA 46.150 46.150 44.076 2.074 RESID 23 (G): H 8.180 8.180 8.496 -0.316 RESID 24 (F): N 121.370 121.370 123.628 -2.258 RESID 24 (F): C 171.570 171.570 173.488 -1.918 RESID 24 (F): CA 54.730 54.730 56.304 -1.574 RESID 24 (F): CB 43.510 43.510 43.082 0.428 RESID 24 (F): H 9.230 9.230 8.462 0.768 RESID 25 (N): N 118.950 118.950 124.937 -5.987 RESID 25 (N): C 172.080 172.080 173.373 -1.293 RESID 25 (N): CA 50.870 50.870 51.586 -0.716 RESID 25 (N): CB 46.450 46.450 42.113 4.337 RESID 25 (N): H 8.520 8.520 7.647 0.873 RESID 26 (L): N 126.150 126.150 124.764 1.386 RESID 26 (L): C 175.620 175.620 175.635 -0.015 RESID 26 (L): CA 53.490 53.490 53.514 -0.024 RESID 26 (L): CB 46.630 46.630 45.289 1.341 RESID 26 (L): H 9.340 9.340 8.297 1.043 RESID 27 (K): N 117.980 117.980 119.775 -1.795 RESID 27 (K): C 175.120 175.120 175.233 -0.113 RESID 27 (K): CA 55.190 55.190 54.528 0.662 RESID 27 (K): CB 36.570 36.570 36.431 0.139 RESID 27 (K): H 8.850 8.850 8.149 0.701 RESID 28 (Y): N 120.820 120.820 120.779 0.041 RESID 28 (Y): C 172.480 172.480 174.884 -2.404 RESID 28 (Y): CA 56.280 56.280 56.394 -0.114 RESID 28 (Y): CB 41.900 41.900 42.234 -0.334 RESID 28 (Y): H 8.430 8.430 8.696 -0.266 RESID 29 (R): N 129.660 129.660 122.664 6.996 RESID 29 (R): C 172.780 172.780 173.868 -1.088 RESID 29 (R): CA 53.000 53.000 54.071 -1.071 RESID 29 (R): CB 34.010 34.010 35.155 -1.145 RESID 29 (R): H 8.670 8.670 8.401 0.269 RESID 30 (Y): N 127.210 127.210 124.783 2.427 RESID 30 (Y): C 175.000 175.000 174.182 0.818 RESID 30 (Y): CA 56.830 56.830 56.852 -0.022 RESID 30 (Y): CB 42.140 42.140 41.745 0.395 RESID 30 (Y): H 8.930 8.930 8.157 0.773 RESID 31 (E): N 128.090 128.090 125.407 2.683 RESID 31 (E): C 174.250 174.250 175.148 -0.898 RESID 31 (E): CA 54.630 54.630 55.562 -0.932 RESID 31 (E): CB 32.490 32.490 30.920 1.570 RESID 31 (E): H 8.170 8.170 7.338 0.832 RESID 32 (E): N 122.610 122.610 124.532 -1.922 RESID 32 (E): C 176.920 176.920 175.483 1.437 RESID 32 (E): CA 54.570 54.570 55.329 -0.759 RESID 32 (E): CB 30.770 30.770 32.680 -1.910 RESID 32 (E): H 9.120 9.120 8.520 0.600 RESID 33 (D): N 121.920 121.920 121.159 0.761 RESID 33 (D): C 176.990 176.990 176.360 0.630 RESID 33 (D): CA 55.870 55.870 53.962 1.908 RESID 33 (D): CB 40.270 40.270 41.671 -1.401 RESID 33 (D): H 8.600 8.600 8.420 0.180 RESID 34 (N): N 115.300 115.300 117.270 -1.970 RESID 34 (N): C 174.280 174.280 175.807 -1.527 RESID 34 (N): CA 53.360 53.360 55.176 -1.816 RESID 34 (N): CB 37.950 37.950 38.736 -0.786 RESID 34 (N): H 8.420 8.420 8.529 -0.109 RESID 35 (S): N 112.970 112.970 113.484 -0.514 RESID 35 (S): CA 54.260 54.260 57.922 -3.662 RESID 35 (S): CB 64.920 64.920 63.641 1.280 RESID 35 (S): H 7.270 7.270 7.914 -0.644 RESID 36 (P): CA 63.360 63.360 62.116 1.244 RESID 36 (P): CB 31.470 31.470 32.889 -1.419 RESID 37 (L): N 123.000 123.000 121.057 1.943 RESID 37 (L): C 176.300 176.300 177.317 -1.017 RESID 37 (L): CA 53.840 53.840 54.474 -0.634 RESID 37 (L): CB 43.690 43.690 42.755 0.935 RESID 37 (L): H 7.910 7.910 8.289 -0.379 RESID 38 (G): N 117.320 117.320 107.618 9.702 RESID 38 (G): C 172.340 172.340 172.363 -0.023 RESID 38 (G): CA 44.430 44.430 43.939 0.491 RESID 38 (G): H 9.110 9.110 7.984 1.126 RESID 39 (V): N 116.550 116.550 125.583 -9.033 RESID 39 (V): C 171.720 171.720 173.933 -2.213 RESID 39 (V): CA 59.000 59.000 60.093 -1.093 RESID 39 (V): CB 35.610 35.610 33.688 1.922 RESID 39 (V): H 7.980 7.980 8.348 -0.368 RESID 40 (I): N 125.640 125.640 129.618 -3.978 RESID 40 (I): C 171.600 171.600 173.670 -2.070 RESID 40 (I): CA 58.540 58.540 58.412 0.128 RESID 40 (I): CB 44.130 44.130 42.045 2.085 RESID 40 (I): H 9.160 9.160 8.386 0.774 RESID 41 (G): N 111.830 111.830 113.967 -2.137 RESID 41 (G): C 172.000 172.000 171.757 0.243 RESID 41 (G): CA 43.150 43.150 44.001 -0.851 RESID 41 (G): H 8.930 8.930 8.422 0.508 RESID 42 (S): N 116.940 116.940 116.873 0.067 RESID 42 (S): C 172.100 172.100 172.844 -0.744 RESID 42 (S): CA 56.220 56.220 56.160 0.060 RESID 42 (S): CB 62.920 62.920 66.637 -3.717 RESID 42 (S): H 9.190 9.190 8.227 0.963 RESID 43 (F): N 129.230 129.230 120.036 9.194 RESID 43 (F): C 172.920 172.920 175.453 -2.533 RESID 43 (F): CA 55.960 55.960 56.219 -0.259 RESID 43 (F): CB 42.430 42.430 42.661 -0.231 RESID 43 (F): H 9.300 9.300 8.517 0.783 RESID 44 (T): N 126.530 126.530 118.273 8.257 RESID 44 (T): C 171.340 171.340 173.277 -1.937 RESID 44 (T): CA 60.410 60.410 61.108 -0.698 RESID 44 (T): CB 70.220 70.220 71.431 -1.211 RESID 44 (T): H 8.820 8.820 8.308 0.512 RESID 45 (Y): N 125.840 125.840 125.030 0.810 RESID 45 (Y): C 174.000 174.000 176.038 -2.038 RESID 45 (Y): CA 55.670 55.670 56.241 -0.571 RESID 45 (Y): CB 41.000 41.000 41.791 -0.791 RESID 45 (Y): H 8.210 8.210 8.746 -0.536 RESID 46 (T): N 117.670 117.670 119.950 -2.280 RESID 46 (T): C 171.910 171.910 174.125 -2.215 RESID 46 (T): CA 58.720 58.720 61.713 -2.993 RESID 46 (T): CB 71.710 71.710 70.359 1.351 RESID 46 (T): H 8.550 8.550 8.533 0.017 RESID 47 (E): N 112.160 112.160 125.921 -13.761 RESID 47 (E): CA 54.580 54.580 54.794 -0.213 RESID 47 (E): CB 32.670 32.670 34.134 -1.464 RESID 47 (E): H 8.170 8.170 9.069 -0.899 RESID 49 (S): CA 58.210 58.210 58.644 -0.434 RESID 49 (S): CB 64.070 64.070 63.418 0.652 RESID 49 (S): H 174.130 174.130 8.691 165.439 RESID 50 (R): N 124.000 124.000 119.012 4.988 RESID 50 (R): C 176.270 176.270 174.818 1.452 RESID 50 (R): CA 55.960 55.960 56.718 -0.758 RESID 50 (R): CB 30.980 30.980 28.688 2.292 RESID 50 (R): H 8.600 8.600 8.214 0.386 RESID 51 (T): N 115.720 115.720 114.020 1.700 RESID 51 (T): C 174.400 174.400 174.129 0.271 RESID 51 (T): CA 61.820 61.820 59.609 2.211 RESID 51 (T): H 8.240 8.240 7.900 0.340 RESID 52 (A): CA 52.000 52.000 52.893 -0.893 RESID 52 (A): CB 18.800 18.800 17.807 0.993 RESID 52 (A): H 175.230 175.230 8.517 166.713 RESID 53 (S): N 113.990 113.990 117.666 -3.676 RESID 53 (S): C 175.360 175.360 175.003 0.357 RESID 53 (S): CA 58.350 58.350 57.457 0.893 RESID 53 (S): CB 62.930 62.930 63.561 -0.631 RESID 53 (S): H 8.000 8.000 7.967 0.033 RESID 54 (S): N 113.510 113.510 116.706 -3.196 RESID 54 (S): C 173.880 173.880 175.757 -1.877 RESID 54 (S): CA 58.500 58.500 59.930 -1.430 RESID 54 (S): CB 62.960 62.960 63.132 -0.172 RESID 54 (S): H 8.050 8.050 8.599 -0.549 RESID 55 (G): N 112.640 112.640 108.347 4.293 RESID 55 (G): CA 44.200 44.200 44.300 -0.100 RESID 55 (G): H 8.140 8.140 8.096 0.044 RESID 56 (D): CA 54.100 54.100 55.958 -1.858 RESID 56 (D): CB 41.000 41.000 40.347 0.653 RESID 56 (D): H 175.600 175.600 7.761 167.839 RESID 57 (Y): N 121.140 121.140 119.446 1.694 RESID 57 (Y): CA 57.280 57.280 57.056 0.224 RESID 57 (Y): CB 38.400 38.400 39.953 -1.553 RESID 57 (Y): H 8.150 8.150 7.657 0.493 RESID 59 (K): CA 55.410 55.410 54.532 0.878 RESID 59 (K): CB 34.220 34.220 34.320 -0.100 RESID 60 (N): N 122.740 122.740 119.146 3.594 RESID 60 (N): C 175.260 175.260 175.236 0.024 RESID 60 (N): CA 52.200 52.200 53.995 -1.794 RESID 60 (N): CB 40.230 40.230 38.690 1.540 RESID 60 (N): H 8.360 8.360 8.456 -0.096 RESID 61 (Q): N 120.450 120.450 123.679 -3.229 RESID 61 (Q): C 172.500 172.500 174.234 -1.734 RESID 61 (Q): CA 54.740 54.740 54.543 0.197 RESID 61 (Q): CB 34.840 34.840 32.858 1.982 RESID 61 (Q): H 8.530 8.530 8.032 0.498 RESID 62 (Y): N 123.620 123.620 119.167 4.453 RESID 62 (Y): C 171.430 171.430 175.182 -3.752 RESID 62 (Y): CA 56.840 56.840 56.319 0.521 RESID 62 (Y): CB 39.930 39.930 41.522 -1.592 RESID 62 (Y): H 8.610 8.610 8.611 -0.001 RESID 63 (Y): N 123.920 123.920 124.306 -0.386 RESID 63 (Y): C 174.280 174.280 174.096 0.184 RESID 63 (Y): CA 54.580 54.580 55.890 -1.310 RESID 63 (Y): CB 41.320 41.320 42.388 -1.068 RESID 63 (Y): H 8.400 8.400 9.035 -0.635 RESID 64 (G): N 107.510 107.510 114.817 -7.307 RESID 64 (G): C 174.090 174.090 171.249 2.841 RESID 64 (G): CA 44.570 44.570 43.445 1.125 RESID 64 (G): H 8.760 8.760 8.189 0.571 RESID 65 (I): N 128.470 128.470 124.706 3.764 RESID 65 (I): C 174.350 174.350 173.840 0.510 RESID 65 (I): CA 59.960 59.960 58.877 1.083 RESID 65 (I): CB 39.740 39.740 41.081 -1.341 RESID 65 (I): H 8.900 8.900 8.188 0.712 RESID 66 (T): N 115.890 115.890 119.536 -3.646 RESID 66 (T): C 172.600 172.600 172.726 -0.126 RESID 66 (T): CA 58.670 58.670 59.476 -0.806 RESID 66 (T): CB 73.100 73.100 71.775 1.325 RESID 66 (T): H 8.900 8.900 8.158 0.742 RESID 67 (A): N 119.730 119.730 122.818 -3.088 RESID 67 (A): C 176.670 176.670 175.480 1.190 RESID 67 (A): CA 51.500 51.500 50.780 0.720 RESID 67 (A): CB 22.060 22.060 22.581 -0.521 RESID 67 (A): H 9.370 9.370 8.444 0.926 RESID 68 (G): N 104.240 104.240 106.820 -2.580 RESID 68 (G): CA 45.920 45.920 44.624 1.296 RESID 68 (G): H 8.900 8.900 8.180 0.720 RESID 69 (P): CA 61.040 61.040 61.028 0.012 RESID 69 (P): CB 32.690 32.690 32.807 -0.117 RESID 70 (A): N 120.220 120.220 126.669 -6.449 RESID 70 (A): C 175.590 175.590 176.140 -0.550 RESID 70 (A): CA 49.490 49.490 51.020 -1.530 RESID 70 (A): CB 20.980 20.980 20.626 0.354 RESID 70 (A): H 7.870 7.870 8.527 -0.657 RESID 71 (Y): N 126.080 126.080 121.669 4.411 RESID 71 (Y): C 174.090 174.090 175.139 -1.049 RESID 71 (Y): CA 56.120 56.120 56.744 -0.624 RESID 71 (Y): CB 41.920 41.920 40.949 0.971 RESID 71 (Y): H 9.780 9.780 9.036 0.744 RESID 72 (R): N 131.410 131.410 124.306 7.104 RESID 72 (R): C 174.160 174.160 174.826 -0.666 RESID 72 (R): CA 56.020 56.020 54.771 1.249 RESID 72 (R): CB 29.620 29.620 29.999 -0.379 RESID 72 (R): H 8.770 8.770 8.736 0.034 RESID 73 (I): N 129.550 129.550 125.116 4.434 RESID 73 (I): C 175.730 175.730 176.317 -0.587 RESID 73 (I): CA 62.950 62.950 59.089 3.861 RESID 73 (I): CB 38.510 38.510 38.100 0.410 RESID 73 (I): H 8.400 8.400 7.770 0.630 RESID 74 (N): N 114.870 114.870 124.538 -9.668 RESID 74 (N): C 174.860 174.860 175.340 -0.480 RESID 74 (N): CA 51.830 51.830 54.852 -3.022 RESID 74 (N): CB 36.840 36.840 38.799 -1.959 RESID 74 (N): H 7.920 7.920 8.614 -0.694 RESID 75 (D): N 113.980 113.980 118.878 -4.898 RESID 75 (D): C 175.820 175.820 176.157 -0.337 RESID 75 (D): CA 56.920 56.920 53.639 3.281 RESID 75 (D): CB 40.230 40.230 41.447 -1.218 RESID 75 (D): H 8.320 8.320 8.060 0.260 RESID 76 (W): N 113.600 113.600 121.398 -7.798 RESID 76 (W): C 176.310 176.310 175.747 0.563 RESID 76 (W): CA 55.410 55.410 57.007 -1.597 RESID 76 (W): CB 31.160 31.160 27.375 3.785 RESID 76 (W): H 7.970 7.970 8.574 -0.604 RESID 77 (A): N 125.520 125.520 121.510 4.010 RESID 77 (A): C 175.620 175.620 177.114 -1.494 RESID 77 (A): CA 52.070 52.070 51.392 0.678 RESID 77 (A): CB 21.140 21.140 19.976 1.165 RESID 77 (A): H 7.740 7.740 7.550 0.190 RESID 78 (S): N 114.140 114.140 116.284 -2.144 RESID 78 (S): C 170.060 170.060 173.723 -3.663 RESID 78 (S): CA 57.250 57.250 59.886 -2.635 RESID 78 (S): CB 65.320 65.320 64.285 1.035 RESID 78 (S): H 8.100 8.100 7.513 0.587 RESID 79 (I): N 120.650 120.650 121.685 -1.035 RESID 79 (I): C 172.470 172.470 174.878 -2.408 RESID 79 (I): CA 58.450 58.450 60.268 -1.818 RESID 79 (I): CB 42.100 42.100 40.991 1.109 RESID 79 (I): H 8.960 8.960 8.075 0.885 RESID 80 (Y): N 120.580 120.580 124.501 -3.921 RESID 80 (Y): C 173.000 173.000 173.745 -0.745 RESID 80 (Y): CA 55.980 55.980 55.119 0.861 RESID 80 (Y): CB 41.030 41.030 41.263 -0.233 RESID 80 (Y): H 8.360 8.360 8.371 -0.011 RESID 81 (G): N 106.140 106.140 109.233 -3.093 RESID 81 (G): C 170.920 170.920 172.220 -1.300 RESID 81 (G): CA 44.000 44.000 44.074 -0.074 RESID 81 (G): H 8.050 8.050 8.192 -0.142 RESID 82 (V): N 111.380 111.380 118.844 -7.464 RESID 82 (V): C 174.370 174.370 173.405 0.965 RESID 82 (V): CA 58.180 58.180 59.602 -1.422 RESID 82 (V): CB 35.440 35.440 35.678 -0.238 RESID 82 (V): H 8.490 8.490 8.225 0.265 RESID 83 (V): N 113.660 113.660 121.486 -7.826 RESID 83 (V): C 174.680 174.680 174.437 0.243 RESID 83 (V): CA 59.090 59.090 59.224 -0.134 RESID 83 (V): CB 36.020 36.020 35.677 0.343 RESID 83 (V): H 8.970 8.970 8.230 0.740 RESID 84 (G): N 108.310 108.310 114.575 -6.265 RESID 84 (G): C 171.440 171.440 171.439 0.001 RESID 84 (G): CA 46.770 46.770 44.557 2.213 RESID 84 (G): H 8.480 8.480 8.865 -0.385 RESID 85 (V): N 122.520 122.520 120.267 2.253 RESID 85 (V): C 172.560 172.560 173.897 -1.337 RESID 85 (V): CA 59.170 59.170 58.564 0.606 RESID 85 (V): CB 35.810 35.810 35.229 0.581 RESID 85 (V): H 8.920 8.920 8.097 0.823 RESID 86 (G): N 113.360 113.360 115.591 -2.231 RESID 86 (G): C 172.210 172.210 171.986 0.224 RESID 86 (G): CA 43.280 43.280 43.718 -0.438 RESID 86 (G): H 8.880 8.880 8.353 0.527 RESID 87 (Y): N 123.830 123.830 122.467 1.363 RESID 87 (Y): C 174.030 174.030 175.635 -1.605 RESID 87 (Y): CA 55.930 55.930 56.092 -0.162 RESID 87 (Y): CB 42.030 42.030 42.511 -0.481 RESID 87 (Y): H 9.310 9.310 8.875 0.435 RESID 88 (G): N 112.300 112.300 109.237 3.063 RESID 88 (G): C 170.620 170.620 172.295 -1.675 RESID 88 (G): CA 44.400 44.400 43.627 0.773 RESID 88 (G): H 8.000 8.000 8.949 -0.949 RESID 89 (K): N 122.410 122.410 121.702 0.708 RESID 89 (K): CA 54.480 54.480 54.442 0.038 RESID 89 (K): H 8.230 8.230 8.411 -0.181 RESID 90 (F): C 175.190 175.190 174.567 0.623 RESID 90 (F): CA 55.030 55.030 57.588 -2.558 RESID 90 (F): CB 40.510 40.510 40.520 -0.010 RESID 91 (Q): N 122.380 122.380 124.743 -2.363 RESID 91 (Q): CA 55.330 55.330 54.279 1.051 RESID 91 (Q): CB 29.700 29.700 32.837 -3.136 RESID 91 (Q): H 8.370 8.370 7.881 0.489 RESID 94 (E): N 175.780 175.780 120.725 55.055 RESID 94 (E): CA 57.030 57.030 57.928 -0.898 RESID 94 (E): CB 29.460 29.460 29.996 -0.536 RESID 95 (Y): N 120.240 120.240 115.055 5.185 RESID 95 (Y): CA 55.290 55.290 55.412 -0.122 RESID 95 (Y): CB 37.730 37.730 39.509 -1.779 RESID 95 (Y): H 7.830 7.830 7.545 0.285 RESID 97 (T): CA 62.210 62.210 62.411 -0.201 RESID 97 (T): H 174.320 174.320 7.930 166.390 RESID 98 (Y): N 122.540 122.540 123.502 -0.962 RESID 98 (Y): C 175.000 175.000 175.639 -0.639 RESID 98 (Y): CA 57.530 57.530 56.733 0.797 RESID 98 (Y): CB 38.350 38.350 39.437 -1.087 RESID 98 (Y): H 8.040 8.040 7.934 0.106 RESID 101 (D): CA 54.020 54.020 53.294 0.726 RESID 101 (D): CB 39.700 39.700 42.514 -2.814 RESID 101 (D): H 176.040 176.040 8.541 167.499 RESID 102 (T): N 117.650 117.650 115.656 1.994 RESID 102 (T): C 173.840 173.840 173.619 0.221 RESID 102 (T): CA 61.590 61.590 62.516 -0.926 RESID 102 (T): CB 69.970 69.970 71.072 -1.102 RESID 102 (T): H 8.520 8.520 8.389 0.131 RESID 103 (S): N 119.470 119.470 120.616 -1.146 RESID 103 (S): C 173.580 173.580 173.168 0.412 RESID 103 (S): CA 57.310 57.310 57.237 0.073 RESID 103 (S): H 8.240 8.240 8.581 -0.341 RESID 104 (D): N 122.250 122.250 123.416 -1.166 RESID 104 (D): C 173.100 173.100 174.576 -1.476 RESID 104 (D): CA 53.600 53.600 53.749 -0.149 RESID 104 (D): CB 44.060 44.060 44.665 -0.605 RESID 104 (D): H 8.270 8.270 8.674 -0.404 RESID 105 (Y): N 116.040 116.040 117.817 -1.777 RESID 105 (Y): C 175.860 175.860 174.847 1.013 RESID 105 (Y): CA 55.550 55.550 55.513 0.037 RESID 105 (Y): CB 41.630 41.630 41.539 0.091 RESID 105 (Y): H 8.560 8.560 8.214 0.346 RESID 106 (G): N 108.500 108.500 109.110 -0.610 RESID 106 (G): C 172.030 172.030 171.684 0.346 RESID 106 (G): CA 44.490 44.490 44.256 0.234 RESID 106 (G): H 9.190 9.190 8.255 0.935 RESID 107 (F): N 121.420 121.420 119.137 2.283 RESID 107 (F): C 175.430 175.430 175.503 -0.073 RESID 107 (F): CA 57.540 57.540 56.350 1.190 RESID 107 (F): CB 40.200 40.200 41.083 -0.883 RESID 107 (F): H 8.860 8.860 8.628 0.232 RESID 108 (S): N 123.250 123.250 118.525 4.725 RESID 108 (S): C 171.430 171.430 173.036 -1.606 RESID 108 (S): CA 56.100 56.100 56.503 -0.403 RESID 108 (S): CB 65.720 65.720 66.319 -0.599 RESID 108 (S): H 8.110 8.110 8.908 -0.798 RESID 109 (Y): N 117.840 117.840 123.376 -5.536 RESID 109 (Y): C 173.560 173.560 173.623 -0.063 RESID 109 (Y): CA 55.320 55.320 57.053 -1.732 RESID 109 (Y): CB 39.560 39.560 42.767 -3.207 RESID 109 (Y): H 8.480 8.480 8.440 0.040 RESID 110 (G): N 106.400 106.400 109.910 -3.510 RESID 110 (G): C 171.350 171.350 170.794 0.556 RESID 110 (G): CA 46.160 46.160 43.740 2.420 RESID 110 (G): H 8.980 8.980 7.731 1.249 RESID 111 (A): N 119.140 119.140 120.803 -1.663 RESID 111 (A): C 174.640 174.640 174.656 -0.016 RESID 111 (A): CA 50.970 50.970 50.130 0.840 RESID 111 (A): CB 22.150 22.150 22.596 -0.446 RESID 111 (A): H 8.390 8.390 7.332 1.058 RESID 112 (G): N 106.070 106.070 106.604 -0.534 RESID 112 (G): C 169.770 169.770 171.826 -2.056 RESID 112 (G): CA 45.270 45.270 44.416 0.854 RESID 112 (G): H 7.820 7.820 7.467 0.353 RESID 113 (L): N 116.370 116.370 119.818 -3.448 RESID 113 (L): C 175.090 175.090 175.738 -0.648 RESID 113 (L): CA 52.690 52.690 53.263 -0.573 RESID 113 (L): CB 46.560 46.560 45.708 0.852 RESID 113 (L): H 8.930 8.930 8.458 0.472 RESID 114 (Q): N 115.860 115.860 121.008 -5.148 RESID 114 (Q): C 176.910 176.910 174.343 2.567 RESID 114 (Q): CA 53.730 53.730 54.517 -0.787 RESID 114 (Q): CB 33.290 33.290 32.873 0.417 RESID 114 (Q): H 7.860 7.860 8.445 -0.585 RESID 115 (F): N 126.580 126.580 126.592 -0.012 RESID 115 (F): C 175.740 175.740 172.909 2.831 RESID 115 (F): CA 55.200 55.200 56.882 -1.682 RESID 115 (F): CB 43.370 43.370 41.947 1.423 RESID 115 (F): H 9.750 9.750 8.977 0.773 RESID 116 (N): N 119.920 119.920 125.428 -5.508 RESID 116 (N): CA 51.200 51.200 50.334 0.866 RESID 116 (N): CB 40.650 40.650 40.228 0.422 RESID 116 (N): H 9.450 9.450 8.660 0.790 RESID 117 (P): CA 63.700 63.700 61.650 2.050 RESID 118 (M): N 110.530 110.530 118.492 -7.962 RESID 118 (M): C 176.130 176.130 177.022 -0.892 RESID 118 (M): CA 53.980 53.980 56.779 -2.799 RESID 118 (M): CB 36.310 36.310 32.398 3.912 RESID 118 (M): H 7.310 7.310 8.319 -1.009 RESID 119 (E): N 120.320 120.320 122.167 -1.847 RESID 119 (E): C 176.810 176.810 177.451 -0.641 RESID 119 (E): CA 59.600 59.600 58.202 1.398 RESID 119 (E): CB 29.150 29.150 29.352 -0.202 RESID 119 (E): H 9.120 9.120 9.011 0.109 RESID 120 (N): N 112.490 112.490 118.000 -5.510 RESID 120 (N): C 174.080 174.080 176.470 -2.390 RESID 120 (N): CA 53.400 53.400 55.369 -1.969 RESID 120 (N): CB 38.830 38.830 38.331 0.499 RESID 120 (N): H 8.430 8.430 8.682 -0.252 RESID 121 (V): N 117.760 117.760 118.202 -0.442 RESID 121 (V): C 174.750 174.750 175.151 -0.401 RESID 121 (V): CA 60.690 60.690 62.823 -2.133 RESID 121 (V): CB 34.900 34.900 30.756 4.144 RESID 121 (V): H 7.500 7.500 7.170 0.330 RESID 122 (A): N 127.190 127.190 123.471 3.719 RESID 122 (A): C 175.140 175.140 175.028 0.112 RESID 122 (A): CA 49.390 49.390 50.685 -1.295 RESID 122 (A): CB 22.820 22.820 21.984 0.836 RESID 122 (A): H 8.230 8.230 7.326 0.904 RESID 123 (L): N 120.270 120.270 124.507 -4.237 RESID 123 (L): C 174.310 174.310 174.617 -0.307 RESID 123 (L): CA 53.660 53.660 53.734 -0.074 RESID 123 (L): CB 44.510 44.510 46.918 -2.408 RESID 123 (L): H 8.910 8.910 8.489 0.421 RESID 124 (D): N 127.350 127.350 122.688 4.662 RESID 124 (D): C 171.830 171.830 174.329 -2.499 RESID 124 (D): CA 53.820 53.820 51.873 1.947 RESID 124 (D): CB 47.490 47.490 44.120 3.370 RESID 124 (D): H 8.580 8.580 8.325 0.255 RESID 125 (F): N 123.390 123.390 118.971 4.419 RESID 125 (F): C 174.130 174.130 175.109 -0.979 RESID 125 (F): CA 55.660 55.660 56.658 -0.998 RESID 125 (F): CB 42.700 42.700 42.744 -0.044 RESID 125 (F): H 8.670 8.670 8.312 0.358 RESID 126 (S): N 118.680 118.680 116.655 2.025 RESID 126 (S): C 169.980 169.980 172.462 -2.482 RESID 126 (S): CA 58.120 58.120 56.546 1.574 RESID 126 (S): CB 66.950 66.950 66.120 0.830 RESID 126 (S): H 9.390 9.390 8.822 0.568 RESID 127 (Y): N 119.080 119.080 120.655 -1.575 RESID 127 (Y): C 174.390 174.390 173.359 1.031 RESID 127 (Y): CA 55.440 55.440 54.489 0.951 RESID 127 (Y): CB 43.100 43.100 41.290 1.810 RESID 127 (Y): H 8.610 8.610 8.294 0.316 RESID 128 (E): N 130.070 130.070 121.582 8.488 RESID 128 (E): C 172.590 172.590 175.147 -2.557 RESID 128 (E): CA 54.130 54.130 54.025 0.105 RESID 128 (E): CB 33.500 33.500 33.547 -0.047 RESID 128 (E): H 8.510 8.510 8.334 0.176 RESID 129 (Q): N 128.670 128.670 124.333 4.337 RESID 129 (Q): C 173.690 173.690 174.801 -1.111 RESID 129 (Q): CA 53.210 53.210 53.917 -0.707 RESID 129 (Q): CB 31.050 31.050 33.129 -2.079 RESID 129 (Q): H 9.330 9.330 8.680 0.650 RESID 130 (S): N 118.630 118.630 117.486 1.144 RESID 130 (S): C 174.210 174.210 173.762 0.448 RESID 130 (S): CA 56.450 56.450 56.611 -0.161 RESID 130 (S): CB 66.260 66.260 65.127 1.133 RESID 130 (S): H 8.580 8.580 8.352 0.228 RESID 131 (R): N 126.850 126.850 126.379 0.471 RESID 131 (R): C 174.740 174.740 175.994 -1.254 RESID 131 (R): CA 55.340 55.340 55.678 -0.338 RESID 131 (R): CB 30.910 30.910 31.702 -0.792 RESID 131 (R): H 7.690 7.690 8.612 -0.922 RESID 132 (I): N 129.470 129.470 126.669 2.801 RESID 132 (I): C 175.500 175.500 176.380 -0.880 RESID 132 (I): CA 58.890 58.890 61.642 -2.752 RESID 132 (I): CB 38.320 38.320 37.470 0.850 RESID 132 (I): H 8.730 8.730 8.701 0.029 RESID 133 (R): N 127.220 127.220 128.836 -1.616 RESID 133 (R): CA 58.110 58.110 55.434 2.676 RESID 133 (R): CB 27.320 27.320 31.025 -3.705 RESID 133 (R): H 9.400 9.400 8.304 1.096 RESID 134 (S): C 173.290 173.290 173.820 -0.530 RESID 134 (S): CA 58.490 58.490 60.119 -1.629 RESID 134 (S): CB 62.860 62.860 63.177 -0.317 RESID 135 (V): N 124.810 124.810 120.597 4.213 RESID 135 (V): C 174.650 174.650 173.965 0.685 RESID 135 (V): CA 61.870 61.870 61.164 0.706 RESID 135 (V): CB 32.060 32.060 33.983 -1.923 RESID 135 (V): H 8.270 8.270 7.330 0.940 RESID 136 (D): N 127.750 127.750 127.005 0.745 RESID 136 (D): C 175.130 175.130 175.653 -0.523 RESID 136 (D): CA 54.220 54.220 52.700 1.520 RESID 136 (D): CB 41.750 41.750 42.855 -1.105 RESID 136 (D): H 8.010 8.010 8.364 -0.354 RESID 137 (V): N 124.520 124.520 120.967 3.553 RESID 137 (V): C 174.690 174.690 174.275 0.415 RESID 137 (V): CA 60.450 60.450 59.644 0.806 RESID 137 (V): CB 32.800 32.800 33.076 -0.276 RESID 137 (V): H 8.720 8.720 7.764 0.956 RESID 138 (G): N 116.920 116.920 111.803 5.117 RESID 138 (G): C 172.930 172.930 172.659 0.271 RESID 138 (G): CA 44.480 44.480 44.421 0.059 RESID 138 (G): H 8.240 8.240 8.596 -0.356 RESID 139 (T): N 125.070 125.070 122.525 2.545 RESID 139 (T): C 171.920 171.920 173.330 -1.410 RESID 139 (T): CA 60.890 60.890 61.694 -0.804 RESID 139 (T): CB 70.290 70.290 71.904 -1.614 RESID 139 (T): H 8.710 8.710 7.891 0.819 RESID 140 (W): N 125.840 125.840 127.442 -1.602 RESID 140 (W): C 175.070 175.070 175.030 0.040 RESID 140 (W): CA 55.130 55.130 56.165 -1.035 RESID 140 (W): CB 32.100 32.100 32.623 -0.523 RESID 140 (W): H 8.330 8.330 8.703 -0.373 RESID 141 (I): N 123.240 123.240 122.695 0.545 RESID 141 (I): C 174.870 174.870 173.524 1.346 RESID 141 (I): CA 60.390 60.390 58.919 1.471 RESID 141 (I): CB 40.630 40.630 42.566 -1.936 RESID 141 (I): H 8.980 8.980 9.001 -0.021 RESID 142 (A): N 127.680 127.680 128.908 -1.228 RESID 142 (A): C 175.700 175.700 175.592 0.108 RESID 142 (A): CA 50.530 50.530 50.010 0.520 RESID 142 (A): CB 22.210 22.210 22.670 -0.460 RESID 142 (A): H 8.350 8.350 8.538 -0.188 RESID 143 (G): N 109.030 109.030 109.207 -0.177 RESID 143 (G): C 172.090 172.090 171.842 0.248 RESID 143 (G): CA 45.430 45.430 44.244 1.186 RESID 143 (G): H 9.520 9.520 8.236 1.284 RESID 144 (V): N 114.110 114.110 115.805 -1.695 RESID 144 (V): C 174.010 174.010 174.626 -0.616 RESID 144 (V): CA 58.270 58.270 58.353 -0.083 RESID 144 (V): CB 35.490 35.490 34.791 0.699 RESID 144 (V): H 8.750 8.750 8.450 0.300 RESID 145 (G): N 107.360 107.360 110.455 -3.095 RESID 145 (G): C 171.210 171.210 171.818 -0.608 RESID 145 (G): CA 46.770 46.770 44.797 1.973 RESID 145 (G): H 8.590 8.590 8.320 0.270 RESID 146 (Y): N 121.960 121.960 114.735 7.225 RESID 146 (Y): C 172.440 172.440 173.397 -0.957 RESID 146 (Y): CA 55.250 55.250 55.284 -0.034 RESID 146 (Y): CB 44.270 44.270 41.743 2.526 RESID 146 (Y): H 8.370 8.370 7.915 0.455 RESID 147 (R): N 129.590 129.590 119.109 10.481 RESID 147 (R): C 173.850 173.850 174.175 -0.325 RESID 147 (R): CA 53.360 53.360 54.928 -1.568 RESID 147 (R): CB 32.420 32.420 33.365 -0.945 RESID 147 (R): H 7.690 7.690 8.508 -0.818 N HA C CA CB H RESID 3 (S): 8.843 ----- -0.621 -0.370 -1.704 1.303 RESID 4 (T): 4.963 ----- 1.577 1.489 -1.180 0.277 RESID 5 (V): 6.858 ----- 0.193 -0.899 -0.845 1.029 RESID 6 (T): -6.218 ----- -0.408 -2.395 -1.027 0.902 RESID 7 (G): -5.207 ----- 0.668 0.690 ----- 0.481 RESID 8 (G): -2.534 ----- 1.415 1.654 ----- 1.479 RESID 9 (Y): 3.126 ----- -1.974 0.602 -1.313 0.147 RESID 10 (A): 4.794 ----- -1.734 -1.674 -0.619 -2.157 RESID 11 (Q): -1.995 ----- 0.480 -0.495 -1.192 -0.417 RESID 12 (S): 6.691 ----- -0.802 1.042 -1.451 0.465 RESID 13 (D): -2.679 ----- -0.034 -0.989 0.101 0.860 RESID 14 (A): 0.305 ----- -0.654 -1.798 -1.191 0.260 RESID 15 (Q): 0.225 ----- 0.362 2.809 -1.659 -0.082 RESID 16 (G): 4.382 ----- 0.204 -0.052 ----- 0.120 RESID 17 (Q): 2.261 ----- 0.881 -2.756 5.256 -0.531 RESID 18 (M): 4.984 ----- 0.754 1.254 -0.134 0.885 RESID 19 (N): -1.778 ----- -0.605 -0.146 -0.365 -0.448 RESID 20 (K): -0.537 ----- 0.368 -1.279 -1.501 -0.087 RESID 21 (M): 2.464 ----- -0.105 1.316 -1.740 0.539 RESID 22 (G): 3.506 ----- 1.515 -0.246 ----- -0.136 RESID 23 (G): 11.306 ----- 0.020 2.074 ----- -0.316 RESID 24 (F): -2.258 ----- -1.918 -1.574 0.428 0.768 RESID 25 (N): -5.987 ----- -1.293 -0.716 4.337 0.873 RESID 26 (L): 1.386 ----- -0.015 -0.024 1.341 1.043 RESID 27 (K): -1.795 ----- -0.113 0.662 0.139 0.701 RESID 28 (Y): 0.041 ----- -2.404 -0.114 -0.334 -0.266 RESID 29 (R): 6.996 ----- -1.088 -1.071 -1.145 0.269 RESID 30 (Y): 2.427 ----- 0.818 -0.022 0.395 0.773 RESID 31 (E): 2.683 ----- -0.898 -0.932 1.570 0.832 RESID 32 (E): -1.922 ----- 1.437 -0.759 -1.910 0.600 RESID 33 (D): 0.761 ----- 0.630 1.908 -1.401 0.180 RESID 34 (N): -1.970 ----- -1.527 -1.816 -0.786 -0.109 RESID 35 (S): -0.514 ----- ----- -3.662 1.280 -0.644 RESID 36 (P): ----- ----- ----- 1.244 -1.419 ----- RESID 37 (L): 1.943 ----- -1.017 -0.634 0.935 -0.379 RESID 38 (G): 9.702 ----- -0.023 0.491 ----- 1.126 RESID 39 (V): -9.033 ----- -2.213 -1.093 1.922 -0.368 RESID 40 (I): -3.978 ----- -2.070 0.128 2.085 0.774 RESID 41 (G): -2.137 ----- 0.243 -0.851 ----- 0.508 RESID 42 (S): 0.067 ----- -0.744 0.060 -3.717 0.963 RESID 43 (F): 9.194 ----- -2.533 -0.259 -0.231 0.783 RESID 44 (T): 8.257 ----- -1.937 -0.698 -1.211 0.512 RESID 45 (Y): 0.810 ----- -2.038 -0.571 -0.791 -0.536 RESID 46 (T): -2.280 ----- -2.215 -2.993 1.351 0.017 RESID 47 (E): -13.761 ----- ----- -0.213 -1.464 -0.899 RESID 49 (S): ----- ----- ----- -0.434 0.652 165.439 RESID 50 (R): 4.988 ----- 1.452 -0.758 2.292 0.386 RESID 51 (T): 1.700 ----- 0.271 2.211 ----- 0.340 RESID 52 (A): ----- ----- ----- -0.893 0.993 166.713 RESID 53 (S): -3.676 ----- 0.357 0.893 -0.631 0.033 RESID 54 (S): -3.196 ----- -1.877 -1.430 -0.172 -0.549 RESID 55 (G): 4.293 ----- ----- -0.100 ----- 0.044 RESID 56 (D): ----- ----- ----- -1.858 0.653 167.839 RESID 57 (Y): 1.694 ----- ----- 0.224 -1.553 0.493 RESID 59 (K): ----- ----- ----- 0.878 -0.100 ----- RESID 60 (N): 3.594 ----- 0.024 -1.794 1.540 -0.096 RESID 61 (Q): -3.229 ----- -1.734 0.197 1.982 0.498 RESID 62 (Y): 4.453 ----- -3.752 0.521 -1.592 -0.001 RESID 63 (Y): -0.386 ----- 0.184 -1.310 -1.068 -0.635 RESID 64 (G): -7.307 ----- 2.841 1.125 ----- 0.571 RESID 65 (I): 3.764 ----- 0.510 1.083 -1.341 0.712 RESID 66 (T): -3.646 ----- -0.126 -0.806 1.325 0.742 RESID 67 (A): -3.088 ----- 1.190 0.720 -0.521 0.926 RESID 68 (G): -2.580 ----- ----- 1.296 ----- 0.720 RESID 69 (P): ----- ----- ----- 0.012 -0.117 ----- RESID 70 (A): -6.449 ----- -0.550 -1.530 0.354 -0.657 RESID 71 (Y): 4.411 ----- -1.049 -0.624 0.971 0.744 RESID 72 (R): 7.104 ----- -0.666 1.249 -0.379 0.034 RESID 73 (I): 4.434 ----- -0.587 3.861 0.410 0.630 RESID 74 (N): -9.668 ----- -0.480 -3.022 -1.959 -0.694 RESID 75 (D): -4.898 ----- -0.337 3.281 -1.218 0.260 RESID 76 (W): -7.798 ----- 0.563 -1.597 3.785 -0.604 RESID 77 (A): 4.010 ----- -1.494 0.678 1.165 0.190 RESID 78 (S): -2.144 ----- -3.663 -2.635 1.035 0.587 RESID 79 (I): -1.035 ----- -2.408 -1.818 1.109 0.885 RESID 80 (Y): -3.921 ----- -0.745 0.861 -0.233 -0.011 RESID 81 (G): -3.093 ----- -1.300 -0.074 ----- -0.142 RESID 82 (V): -7.464 ----- 0.965 -1.422 -0.238 0.265 RESID 83 (V): -7.826 ----- 0.243 -0.134 0.343 0.740 RESID 84 (G): -6.265 ----- 0.001 2.213 ----- -0.385 RESID 85 (V): 2.253 ----- -1.337 0.606 0.581 0.823 RESID 86 (G): -2.231 ----- 0.224 -0.438 ----- 0.527 RESID 87 (Y): 1.363 ----- -1.605 -0.162 -0.481 0.435 RESID 88 (G): 3.063 ----- -1.675 0.773 ----- -0.949 RESID 89 (K): 0.708 ----- ----- 0.038 ----- -0.181 RESID 90 (F): ----- ----- 0.623 -2.558 -0.010 ----- RESID 91 (Q): -2.363 ----- ----- 1.051 -3.136 0.489 RESID 94 (E): 55.055 ----- ----- -0.898 -0.536 ----- RESID 95 (Y): 5.185 ----- ----- -0.122 -1.779 0.285 RESID 97 (T): ----- ----- ----- -0.201 ----- 166.390 RESID 98 (Y): -0.962 ----- -0.639 0.797 -1.087 0.106 RESID 101 (D): ----- ----- ----- 0.726 -2.814 167.499 RESID 102 (T): 1.994 ----- 0.221 -0.926 -1.102 0.131 RESID 103 (S): -1.146 ----- 0.412 0.073 ----- -0.341 RESID 104 (D): -1.166 ----- -1.476 -0.149 -0.605 -0.404 RESID 105 (Y): -1.777 ----- 1.013 0.037 0.091 0.346 RESID 106 (G): -0.610 ----- 0.346 0.234 ----- 0.935 RESID 107 (F): 2.283 ----- -0.073 1.190 -0.883 0.232 RESID 108 (S): 4.725 ----- -1.606 -0.403 -0.599 -0.798 RESID 109 (Y): -5.536 ----- -0.063 -1.732 -3.207 0.040 RESID 110 (G): -3.510 ----- 0.556 2.420 ----- 1.249 RESID 111 (A): -1.663 ----- -0.016 0.840 -0.446 1.058 RESID 112 (G): -0.534 ----- -2.056 0.854 ----- 0.353 RESID 113 (L): -3.448 ----- -0.648 -0.573 0.852 0.472 RESID 114 (Q): -5.148 ----- 2.567 -0.787 0.417 -0.585 RESID 115 (F): -0.012 ----- 2.831 -1.682 1.423 0.773 RESID 116 (N): -5.508 ----- ----- 0.866 0.422 0.790 RESID 117 (P): ----- ----- ----- 2.050 ----- ----- RESID 118 (M): -7.962 ----- -0.892 -2.799 3.912 -1.009 RESID 119 (E): -1.847 ----- -0.641 1.398 -0.202 0.109 RESID 120 (N): -5.510 ----- -2.390 -1.969 0.499 -0.252 RESID 121 (V): -0.442 ----- -0.401 -2.133 4.144 0.330 RESID 122 (A): 3.719 ----- 0.112 -1.295 0.836 0.904 RESID 123 (L): -4.237 ----- -0.307 -0.074 -2.408 0.421 RESID 124 (D): 4.662 ----- -2.499 1.947 3.370 0.255 RESID 125 (F): 4.419 ----- -0.979 -0.998 -0.044 0.358 RESID 126 (S): 2.025 ----- -2.482 1.574 0.830 0.568 RESID 127 (Y): -1.575 ----- 1.031 0.951 1.810 0.316 RESID 128 (E): 8.488 ----- -2.557 0.105 -0.047 0.176 RESID 129 (Q): 4.337 ----- -1.111 -0.707 -2.079 0.650 RESID 130 (S): 1.144 ----- 0.448 -0.161 1.133 0.228 RESID 131 (R): 0.471 ----- -1.254 -0.338 -0.792 -0.922 RESID 132 (I): 2.801 ----- -0.880 -2.752 0.850 0.029 RESID 133 (R): -1.616 ----- ----- 2.676 -3.705 1.096 RESID 134 (S): ----- ----- -0.530 -1.629 -0.317 ----- RESID 135 (V): 4.213 ----- 0.685 0.706 -1.923 0.940 RESID 136 (D): 0.745 ----- -0.523 1.520 -1.105 -0.354 RESID 137 (V): 3.553 ----- 0.415 0.806 -0.276 0.956 RESID 138 (G): 5.117 ----- 0.271 0.059 ----- -0.356 RESID 139 (T): 2.545 ----- -1.410 -0.804 -1.614 0.819 RESID 140 (W): -1.602 ----- 0.040 -1.035 -0.523 -0.373 RESID 141 (I): 0.545 ----- 1.346 1.471 -1.936 -0.021 RESID 142 (A): -1.228 ----- 0.108 0.520 -0.460 -0.188 RESID 143 (G): -0.177 ----- 0.248 1.186 ----- 1.284 RESID 144 (V): -1.695 ----- -0.616 -0.083 0.699 0.300 RESID 145 (G): -3.095 ----- -0.608 1.973 ----- 0.270 RESID 146 (Y): 7.225 ----- -0.957 -0.034 2.526 0.455 RESID 147 (R): 10.481 ----- -0.325 -1.568 -0.945 -0.818 DATA CS_STAT_INFO N RMS: 6.655 ppm Count: 128 Average Difference: -0.613 +/- 6.652 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.296 ppm Count: 119 Average Difference: 0.422 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 139 Average Difference: 0.117 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.676 ppm Count: 114 Average Difference: 0.065 +/- 1.682 ppm DATA CS_STAT_INFO HN RMS: 32.465 ppm Count: 132 Average Difference: -6.548 +/- 31.919 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 113.815 0.465 RESID 2 (T): C 173.570 173.570 173.461 0.109 RESID 2 (T): CA 61.040 61.040 61.284 -0.244 RESID 2 (T): CB 71.930 71.930 71.149 0.781 RESID 2 (T): H 8.490 8.490 8.239 0.251 RESID 3 (S): N 122.430 122.430 116.913 5.517 RESID 3 (S): C 172.590 172.590 172.686 -0.096 RESID 3 (S): CA 56.760 56.760 58.444 -1.684 RESID 3 (S): CB 65.480 65.480 65.164 0.316 RESID 3 (S): H 9.000 9.000 8.341 0.659 RESID 4 (T): N 117.240 117.240 121.271 -4.031 RESID 4 (T): C 174.640 174.640 173.053 1.587 RESID 4 (T): CA 61.390 61.390 61.389 0.000 RESID 4 (T): CB 70.680 70.680 71.253 -0.573 RESID 4 (T): H 8.610 8.610 8.244 0.366 RESID 5 (V): N 129.440 129.440 125.667 3.773 RESID 5 (V): C 174.770 174.770 174.807 -0.037 RESID 5 (V): CA 59.760 59.760 60.215 -0.456 RESID 5 (V): CB 33.490 33.490 33.413 0.077 RESID 5 (V): H 8.750 8.750 7.930 0.820 RESID 6 (T): N 116.430 116.430 122.231 -5.801 RESID 6 (T): C 172.930 172.930 173.287 -0.357 RESID 6 (T): CA 58.590 58.590 61.109 -2.519 RESID 6 (T): CB 70.930 70.930 71.828 -0.898 RESID 6 (T): H 8.890 8.890 8.191 0.699 RESID 7 (G): N 105.590 105.590 110.845 -5.255 RESID 7 (G): C 172.430 172.430 172.122 0.308 RESID 7 (G): CA 44.320 44.320 43.933 0.387 RESID 7 (G): H 8.760 8.760 8.465 0.295 RESID 8 (G): N 106.530 106.530 110.079 -3.549 RESID 8 (G): C 173.030 173.030 171.899 1.131 RESID 8 (G): CA 45.930 45.930 45.502 0.428 RESID 8 (G): H 9.100 9.100 8.166 0.934 RESID 9 (Y): N 121.730 121.730 116.660 5.070 RESID 9 (Y): C 172.390 172.390 172.999 -0.609 RESID 9 (Y): CA 56.840 56.840 54.840 2.000 RESID 9 (Y): CB 41.080 41.080 41.575 -0.495 RESID 9 (Y): H 8.410 8.410 8.046 0.364 RESID 10 (A): N 128.460 128.460 121.524 6.936 RESID 10 (A): C 174.020 174.020 175.242 -1.222 RESID 10 (A): CA 48.210 48.210 49.887 -1.677 RESID 10 (A): CB 22.220 22.220 22.411 -0.191 RESID 10 (A): H 6.910 6.910 8.704 -1.794 RESID 11 (Q): N 118.830 118.830 122.809 -3.979 RESID 11 (Q): C 175.650 175.650 174.506 1.144 RESID 11 (Q): CA 53.830 53.830 53.412 0.418 RESID 11 (Q): CB 32.060 32.060 32.342 -0.282 RESID 11 (Q): H 8.100 8.100 7.861 0.239 RESID 12 (S): N 124.200 124.200 120.826 3.374 RESID 12 (S): C 172.710 172.710 173.274 -0.564 RESID 12 (S): CA 57.190 57.190 55.630 1.560 RESID 12 (S): CB 64.180 64.180 64.936 -0.756 RESID 12 (S): H 9.160 9.160 8.242 0.918 RESID 13 (D): N 124.950 124.950 127.356 -2.406 RESID 13 (D): C 174.860 174.860 174.797 0.063 RESID 13 (D): CA 52.960 52.960 54.013 -1.053 RESID 13 (D): CB 42.920 42.920 42.590 0.330 RESID 13 (D): H 9.070 9.070 7.924 1.146 RESID 14 (A): N 128.730 128.730 127.853 0.877 RESID 14 (A): C 176.230 176.230 176.883 -0.653 RESID 14 (A): CA 49.810 49.810 51.725 -1.915 RESID 14 (A): CB 19.500 19.500 20.372 -0.872 RESID 14 (A): H 8.560 8.560 8.239 0.321 RESID 15 (Q): N 122.750 122.750 122.353 0.397 RESID 15 (Q): C 176.660 176.660 176.383 0.277 RESID 15 (Q): CA 57.120 57.120 54.777 2.343 RESID 15 (Q): CB 28.160 28.160 30.215 -2.055 RESID 15 (Q): H 8.340 8.340 8.574 -0.234 RESID 16 (G): N 112.800 112.800 108.466 4.334 RESID 16 (G): C 174.400 174.400 173.961 0.439 RESID 16 (G): CA 45.180 45.180 45.458 -0.278 RESID 16 (G): H 8.650 8.650 8.321 0.329 RESID 17 (Q): N 119.300 119.300 116.558 2.742 RESID 17 (Q): C 175.720 175.720 174.674 1.046 RESID 17 (Q): CA 54.600 54.600 57.140 -2.540 RESID 17 (Q): CB 32.800 32.800 27.365 5.435 RESID 17 (Q): H 8.080 8.080 8.647 -0.567 RESID 18 (M): N 120.170 120.170 114.695 5.475 RESID 18 (M): C 175.400 175.400 174.569 0.831 RESID 18 (M): CA 55.980 55.980 54.502 1.478 RESID 18 (M): CB 35.590 35.590 36.257 -0.667 RESID 18 (M): H 8.370 8.370 7.654 0.716 RESID 19 (N): N 117.900 117.900 119.808 -1.908 RESID 19 (N): C 174.400 174.400 174.682 -0.282 RESID 19 (N): CA 52.300 52.300 52.346 -0.046 RESID 19 (N): CB 39.400 39.400 40.109 -0.709 RESID 19 (N): H 7.990 7.990 8.565 -0.575 RESID 20 (K): N 120.800 120.800 120.489 0.311 RESID 20 (K): C 176.410 176.410 176.161 0.249 RESID 20 (K): CA 55.700 55.700 57.081 -1.381 RESID 20 (K): CB 31.900 31.900 33.384 -1.484 RESID 20 (K): H 8.340 8.340 8.536 -0.196 RESID 21 (M): N 120.500 120.500 118.228 2.272 RESID 21 (M): C 175.270 175.270 175.207 0.063 RESID 21 (M): CA 54.800 54.800 54.583 0.217 RESID 21 (M): CB 34.730 34.730 37.039 -2.309 RESID 21 (M): H 8.580 8.580 7.746 0.834 RESID 22 (G): N 111.280 111.280 108.257 3.023 RESID 22 (G): C 174.030 174.030 172.172 1.858 RESID 22 (G): CA 43.810 43.810 43.899 -0.089 RESID 22 (G): H 8.430 8.430 8.273 0.157 RESID 23 (G): N 120.170 120.170 109.916 10.254 RESID 23 (G): C 171.850 171.850 171.809 0.041 RESID 23 (G): CA 46.150 46.150 43.572 2.578 RESID 23 (G): H 8.180 8.180 8.053 0.127 RESID 24 (F): N 121.370 121.370 119.805 1.565 RESID 24 (F): C 171.570 171.570 174.384 -2.814 RESID 24 (F): CA 54.730 54.730 56.690 -1.960 RESID 24 (F): CB 43.510 43.510 41.726 1.784 RESID 24 (F): H 9.230 9.230 7.987 1.243 RESID 25 (N): N 118.950 118.950 120.404 -1.454 RESID 25 (N): C 172.080 172.080 173.924 -1.844 RESID 25 (N): CA 50.870 50.870 52.264 -1.394 RESID 25 (N): CB 46.450 46.450 42.164 4.286 RESID 25 (N): H 8.520 8.520 8.546 -0.026 RESID 26 (L): N 126.150 126.150 125.540 0.610 RESID 26 (L): C 175.620 175.620 175.730 -0.110 RESID 26 (L): CA 53.490 53.490 54.034 -0.544 RESID 26 (L): CB 46.630 46.630 45.263 1.367 RESID 26 (L): H 9.340 9.340 8.394 0.946 RESID 27 (K): N 117.980 117.980 119.721 -1.741 RESID 27 (K): C 175.120 175.120 175.237 -0.117 RESID 27 (K): CA 55.190 55.190 54.577 0.613 RESID 27 (K): CB 36.570 36.570 36.651 -0.081 RESID 27 (K): H 8.850 8.850 8.232 0.618 RESID 28 (Y): N 120.820 120.820 120.907 -0.087 RESID 28 (Y): C 172.480 172.480 174.736 -2.256 RESID 28 (Y): CA 56.280 56.280 56.361 -0.081 RESID 28 (Y): CB 41.900 41.900 41.998 -0.098 RESID 28 (Y): H 8.430 8.430 8.589 -0.159 RESID 29 (R): N 129.660 129.660 121.673 7.987 RESID 29 (R): C 172.780 172.780 174.184 -1.404 RESID 29 (R): CA 53.000 53.000 53.815 -0.815 RESID 29 (R): CB 34.010 34.010 35.041 -1.031 RESID 29 (R): H 8.670 8.670 8.083 0.587 RESID 30 (Y): N 127.210 127.210 122.882 4.328 RESID 30 (Y): C 175.000 175.000 174.935 0.065 RESID 30 (Y): CA 56.830 56.830 57.137 -0.307 RESID 30 (Y): CB 42.140 42.140 40.393 1.747 RESID 30 (Y): H 8.930 8.930 8.106 0.824 RESID 31 (E): N 128.090 128.090 122.583 5.507 RESID 31 (E): C 174.250 174.250 176.169 -1.919 RESID 31 (E): CA 54.630 54.630 55.531 -0.901 RESID 31 (E): CB 32.490 32.490 30.242 2.248 RESID 31 (E): H 8.170 8.170 8.586 -0.416 RESID 32 (E): N 122.610 122.610 123.902 -1.292 RESID 32 (E): C 176.920 176.920 175.504 1.416 RESID 32 (E): CA 54.570 54.570 54.985 -0.415 RESID 32 (E): CB 30.770 30.770 32.201 -1.431 RESID 32 (E): H 9.120 9.120 8.541 0.579 RESID 33 (D): N 121.920 121.920 120.812 1.108 RESID 33 (D): C 176.990 176.990 176.738 0.252 RESID 33 (D): CA 55.870 55.870 53.837 2.033 RESID 33 (D): CB 40.270 40.270 42.059 -1.790 RESID 33 (D): H 8.600 8.600 8.433 0.167 RESID 34 (N): N 115.300 115.300 116.831 -1.531 RESID 34 (N): C 174.280 174.280 176.026 -1.746 RESID 34 (N): CA 53.360 53.360 55.415 -2.055 RESID 34 (N): CB 37.950 37.950 38.489 -0.539 RESID 34 (N): H 8.420 8.420 8.559 -0.139 RESID 35 (S): N 112.970 112.970 114.765 -1.795 RESID 35 (S): CA 54.260 54.260 57.949 -3.689 RESID 35 (S): CB 64.920 64.920 62.729 2.191 RESID 35 (S): H 7.270 7.270 7.986 -0.716 RESID 36 (P): CA 63.360 63.360 62.385 0.975 RESID 36 (P): CB 31.470 31.470 32.806 -1.336 RESID 37 (L): N 123.000 123.000 122.677 0.323 RESID 37 (L): C 176.300 176.300 177.558 -1.258 RESID 37 (L): CA 53.840 53.840 54.293 -0.453 RESID 37 (L): CB 43.690 43.690 43.007 0.683 RESID 37 (L): H 7.910 7.910 8.466 -0.556 RESID 38 (G): N 117.320 117.320 109.671 7.649 RESID 38 (G): C 172.340 172.340 173.048 -0.708 RESID 38 (G): CA 44.430 44.430 44.090 0.340 RESID 38 (G): H 9.110 9.110 8.072 1.038 RESID 39 (V): N 116.550 116.550 124.880 -8.330 RESID 39 (V): C 171.720 171.720 175.395 -3.675 RESID 39 (V): CA 59.000 59.000 61.845 -2.845 RESID 39 (V): CB 35.610 35.610 32.924 2.686 RESID 39 (V): H 7.980 7.980 8.496 -0.516 RESID 40 (I): N 125.640 125.640 127.448 -1.808 RESID 40 (I): C 171.600 171.600 175.115 -3.515 RESID 40 (I): CA 58.540 58.540 59.522 -0.982 RESID 40 (I): CB 44.130 44.130 40.930 3.200 RESID 40 (I): H 9.160 9.160 8.457 0.703 RESID 41 (G): N 111.830 111.830 113.584 -1.754 RESID 41 (G): C 172.000 172.000 172.026 -0.026 RESID 41 (G): CA 43.150 43.150 43.880 -0.730 RESID 41 (G): H 8.930 8.930 8.530 0.400 RESID 42 (S): N 116.940 116.940 119.075 -2.135 RESID 42 (S): C 172.100 172.100 172.478 -0.378 RESID 42 (S): CA 56.220 56.220 56.040 0.180 RESID 42 (S): CB 62.920 62.920 65.558 -2.639 RESID 42 (S): H 9.190 9.190 8.193 0.997 RESID 43 (F): N 129.230 129.230 124.265 4.965 RESID 43 (F): C 172.920 172.920 175.161 -2.241 RESID 43 (F): CA 55.960 55.960 56.247 -0.287 RESID 43 (F): CB 42.430 42.430 42.818 -0.388 RESID 43 (F): H 9.300 9.300 8.713 0.587 RESID 44 (T): N 126.530 126.530 119.221 7.309 RESID 44 (T): C 171.340 171.340 173.273 -1.933 RESID 44 (T): CA 60.410 60.410 61.056 -0.646 RESID 44 (T): CB 70.220 70.220 71.399 -1.179 RESID 44 (T): H 8.820 8.820 8.346 0.474 RESID 45 (Y): N 125.840 125.840 123.742 2.098 RESID 45 (Y): C 174.000 174.000 174.505 -0.505 RESID 45 (Y): CA 55.670 55.670 55.024 0.646 RESID 45 (Y): CB 41.000 41.000 41.449 -0.449 RESID 45 (Y): H 8.210 8.210 8.302 -0.092 RESID 46 (T): N 117.670 117.670 115.207 2.463 RESID 46 (T): C 171.910 171.910 174.857 -2.947 RESID 46 (T): CA 58.720 58.720 59.965 -1.245 RESID 46 (T): CB 71.710 71.710 71.068 0.642 RESID 46 (T): H 8.550 8.550 8.593 -0.043 RESID 47 (E): N 112.160 112.160 123.378 -11.218 RESID 47 (E): CA 54.580 54.580 54.574 0.006 RESID 47 (E): CB 32.670 32.670 34.800 -2.130 RESID 47 (E): H 8.170 8.170 9.143 -0.973 RESID 49 (S): CA 58.210 58.210 59.526 -1.316 RESID 49 (S): CB 64.070 64.070 63.353 0.717 RESID 49 (S): H 174.130 174.130 8.600 165.530 RESID 50 (R): N 124.000 124.000 119.206 4.794 RESID 50 (R): C 176.270 176.270 174.879 1.391 RESID 50 (R): CA 55.960 55.960 57.026 -1.066 RESID 50 (R): CB 30.980 30.980 28.021 2.959 RESID 50 (R): H 8.600 8.600 8.310 0.290 RESID 51 (T): N 115.720 115.720 115.802 -0.082 RESID 51 (T): C 174.400 174.400 173.584 0.816 RESID 51 (T): CA 61.820 61.820 61.254 0.566 RESID 51 (T): H 8.240 8.240 7.550 0.690 RESID 52 (A): CA 52.000 52.000 53.027 -1.027 RESID 52 (A): CB 18.800 18.800 19.147 -0.347 RESID 52 (A): H 175.230 175.230 8.468 166.762 RESID 53 (S): N 113.990 113.990 117.130 -3.140 RESID 53 (S): C 175.360 175.360 173.846 1.514 RESID 53 (S): CA 58.350 58.350 57.518 0.832 RESID 53 (S): CB 62.930 62.930 64.514 -1.584 RESID 53 (S): H 8.000 8.000 8.631 -0.631 RESID 54 (S): N 113.510 113.510 120.174 -6.664 RESID 54 (S): C 173.880 173.880 174.790 -0.910 RESID 54 (S): CA 58.500 58.500 59.615 -1.115 RESID 54 (S): CB 62.960 62.960 63.315 -0.355 RESID 54 (S): H 8.050 8.050 8.820 -0.770 RESID 55 (G): N 112.640 112.640 109.154 3.486 RESID 55 (G): CA 44.200 44.200 44.854 -0.654 RESID 55 (G): H 8.140 8.140 7.854 0.286 RESID 56 (D): CA 54.100 54.100 54.641 -0.541 RESID 56 (D): CB 41.000 41.000 41.028 -0.028 RESID 56 (D): H 175.600 175.600 7.803 167.797 RESID 57 (Y): N 121.140 121.140 126.251 -5.111 RESID 57 (Y): CA 57.280 57.280 58.432 -1.153 RESID 57 (Y): CB 38.400 38.400 40.150 -1.750 RESID 57 (Y): H 8.150 8.150 8.039 0.111 RESID 59 (K): CA 55.410 55.410 56.579 -1.169 RESID 59 (K): CB 34.220 34.220 33.150 1.070 RESID 60 (N): N 122.740 122.740 118.124 4.616 RESID 60 (N): C 175.260 175.260 174.685 0.575 RESID 60 (N): CA 52.200 52.200 53.135 -0.935 RESID 60 (N): CB 40.230 40.230 39.166 1.064 RESID 60 (N): H 8.360 8.360 8.538 -0.178 RESID 61 (Q): N 120.450 120.450 116.590 3.860 RESID 61 (Q): C 172.500 172.500 174.354 -1.854 RESID 61 (Q): CA 54.740 54.740 54.717 0.023 RESID 61 (Q): CB 34.840 34.840 33.297 1.544 RESID 61 (Q): H 8.530 8.530 7.838 0.692 RESID 62 (Y): N 123.620 123.620 119.387 4.233 RESID 62 (Y): C 171.430 171.430 174.788 -3.358 RESID 62 (Y): CA 56.840 56.840 55.952 0.888 RESID 62 (Y): CB 39.930 39.930 41.384 -1.454 RESID 62 (Y): H 8.610 8.610 9.154 -0.544 RESID 63 (Y): N 123.920 123.920 123.368 0.552 RESID 63 (Y): C 174.280 174.280 173.850 0.430 RESID 63 (Y): CA 54.580 54.580 55.639 -1.059 RESID 63 (Y): CB 41.320 41.320 42.721 -1.401 RESID 63 (Y): H 8.400 8.400 8.397 0.003 RESID 64 (G): N 107.510 107.510 113.479 -5.969 RESID 64 (G): C 174.090 174.090 171.239 2.851 RESID 64 (G): CA 44.570 44.570 43.709 0.861 RESID 64 (G): H 8.760 8.760 8.225 0.535 RESID 65 (I): N 128.470 128.470 123.053 5.417 RESID 65 (I): C 174.350 174.350 173.753 0.597 RESID 65 (I): CA 59.960 59.960 58.768 1.192 RESID 65 (I): CB 39.740 39.740 41.436 -1.696 RESID 65 (I): H 8.900 8.900 8.265 0.635 RESID 66 (T): N 115.890 115.890 121.087 -5.197 RESID 66 (T): C 172.600 172.600 172.772 -0.172 RESID 66 (T): CA 58.670 58.670 59.134 -0.464 RESID 66 (T): CB 73.100 73.100 71.842 1.258 RESID 66 (T): H 8.900 8.900 8.275 0.625 RESID 67 (A): N 119.730 119.730 122.671 -2.941 RESID 67 (A): C 176.670 176.670 175.524 1.146 RESID 67 (A): CA 51.500 51.500 50.729 0.771 RESID 67 (A): CB 22.060 22.060 22.480 -0.420 RESID 67 (A): H 9.370 9.370 8.617 0.753 RESID 68 (G): N 104.240 104.240 107.126 -2.886 RESID 68 (G): CA 45.920 45.920 44.239 1.681 RESID 68 (G): H 8.900 8.900 8.109 0.791 RESID 69 (P): CA 61.040 61.040 61.144 -0.104 RESID 69 (P): CB 32.690 32.690 32.723 -0.033 RESID 70 (A): N 120.220 120.220 127.075 -6.855 RESID 70 (A): C 175.590 175.590 176.064 -0.474 RESID 70 (A): CA 49.490 49.490 51.075 -1.585 RESID 70 (A): CB 20.980 20.980 20.662 0.318 RESID 70 (A): H 7.870 7.870 8.589 -0.719 RESID 71 (Y): N 126.080 126.080 121.926 4.154 RESID 71 (Y): C 174.090 174.090 175.295 -1.205 RESID 71 (Y): CA 56.120 56.120 57.107 -0.987 RESID 71 (Y): CB 41.920 41.920 41.861 0.059 RESID 71 (Y): H 9.780 9.780 8.957 0.823 RESID 72 (R): N 131.410 131.410 125.408 6.002 RESID 72 (R): C 174.160 174.160 175.220 -1.060 RESID 72 (R): CA 56.020 56.020 55.327 0.693 RESID 72 (R): CB 29.620 29.620 30.774 -1.154 RESID 72 (R): H 8.770 8.770 8.723 0.047 RESID 73 (I): N 129.550 129.550 126.980 2.570 RESID 73 (I): C 175.730 175.730 175.946 -0.216 RESID 73 (I): CA 62.950 62.950 60.767 2.183 RESID 73 (I): CB 38.510 38.510 39.080 -0.570 RESID 73 (I): H 8.400 8.400 8.289 0.111 RESID 74 (N): N 114.870 114.870 125.502 -10.632 RESID 74 (N): C 174.860 174.860 174.984 -0.124 RESID 74 (N): CA 51.830 51.830 54.831 -3.001 RESID 74 (N): CB 36.840 36.840 38.734 -1.894 RESID 74 (N): H 7.920 7.920 8.671 -0.751 RESID 75 (D): N 113.980 113.980 118.546 -4.566 RESID 75 (D): C 175.820 175.820 177.238 -1.418 RESID 75 (D): CA 56.920 56.920 53.762 3.158 RESID 75 (D): CB 40.230 40.230 41.031 -0.801 RESID 75 (D): H 8.320 8.320 7.892 0.428 RESID 76 (W): N 113.600 113.600 120.623 -7.023 RESID 76 (W): C 176.310 176.310 175.600 0.710 RESID 76 (W): CA 55.410 55.410 57.305 -1.895 RESID 76 (W): CB 31.160 31.160 28.179 2.981 RESID 76 (W): H 7.970 7.970 8.416 -0.446 RESID 77 (A): N 125.520 125.520 121.804 3.716 RESID 77 (A): C 175.620 175.620 177.058 -1.438 RESID 77 (A): CA 52.070 52.070 51.041 1.029 RESID 77 (A): CB 21.140 21.140 19.657 1.483 RESID 77 (A): H 7.740 7.740 7.587 0.153 RESID 78 (S): N 114.140 114.140 116.055 -1.915 RESID 78 (S): C 170.060 170.060 174.028 -3.968 RESID 78 (S): CA 57.250 57.250 59.335 -2.085 RESID 78 (S): CB 65.320 65.320 64.343 0.978 RESID 78 (S): H 8.100 8.100 7.605 0.495 RESID 79 (I): N 120.650 120.650 124.523 -3.873 RESID 79 (I): C 172.470 172.470 174.971 -2.501 RESID 79 (I): CA 58.450 58.450 60.163 -1.712 RESID 79 (I): CB 42.100 42.100 41.137 0.963 RESID 79 (I): H 8.960 8.960 8.063 0.897 RESID 80 (Y): N 120.580 120.580 124.320 -3.740 RESID 80 (Y): C 173.000 173.000 173.883 -0.883 RESID 80 (Y): CA 55.980 55.980 55.224 0.756 RESID 80 (Y): CB 41.030 41.030 41.473 -0.443 RESID 80 (Y): H 8.360 8.360 8.495 -0.135 RESID 81 (G): N 106.140 106.140 108.745 -2.605 RESID 81 (G): C 170.920 170.920 171.860 -0.940 RESID 81 (G): CA 44.000 44.000 43.862 0.138 RESID 81 (G): H 8.050 8.050 8.398 -0.348 RESID 82 (V): N 111.380 111.380 123.880 -12.500 RESID 82 (V): C 174.370 174.370 173.386 0.984 RESID 82 (V): CA 58.180 58.180 60.867 -2.687 RESID 82 (V): CB 35.440 35.440 36.682 -1.242 RESID 82 (V): H 8.490 8.490 8.626 -0.136 RESID 83 (V): N 113.660 113.660 127.189 -13.529 RESID 83 (V): C 174.680 174.680 173.968 0.712 RESID 83 (V): CA 59.090 59.090 59.132 -0.042 RESID 83 (V): CB 36.020 36.020 35.895 0.125 RESID 83 (V): H 8.970 8.970 8.483 0.487 RESID 84 (G): N 108.310 108.310 114.301 -5.991 RESID 84 (G): C 171.440 171.440 171.409 0.031 RESID 84 (G): CA 46.770 46.770 44.096 2.674 RESID 84 (G): H 8.480 8.480 8.407 0.073 RESID 85 (V): N 122.520 122.520 119.964 2.556 RESID 85 (V): C 172.560 172.560 174.167 -1.607 RESID 85 (V): CA 59.170 59.170 58.884 0.286 RESID 85 (V): CB 35.810 35.810 34.757 1.053 RESID 85 (V): H 8.920 8.920 8.158 0.762 RESID 86 (G): N 113.360 113.360 115.782 -2.422 RESID 86 (G): C 172.210 172.210 172.052 0.158 RESID 86 (G): CA 43.280 43.280 43.661 -0.381 RESID 86 (G): H 8.880 8.880 8.589 0.291 RESID 87 (Y): N 123.830 123.830 119.800 4.030 RESID 87 (Y): C 174.030 174.030 173.933 0.097 RESID 87 (Y): CA 55.930 55.930 54.828 1.102 RESID 87 (Y): CB 42.030 42.030 41.490 0.540 RESID 87 (Y): H 9.310 9.310 8.681 0.629 RESID 88 (G): N 112.300 112.300 108.330 3.970 RESID 88 (G): C 170.620 170.620 172.140 -1.520 RESID 88 (G): CA 44.400 44.400 43.614 0.786 RESID 88 (G): H 8.000 8.000 8.471 -0.471 RESID 89 (K): N 122.410 122.410 122.746 -0.336 RESID 89 (K): CA 54.480 54.480 54.382 0.098 RESID 89 (K): H 8.230 8.230 8.131 0.099 RESID 90 (F): C 175.190 175.190 174.367 0.823 RESID 90 (F): CA 55.030 55.030 57.713 -2.683 RESID 90 (F): CB 40.510 40.510 40.783 -0.273 RESID 91 (Q): N 122.380 122.380 126.032 -3.652 RESID 91 (Q): CA 55.330 55.330 54.353 0.977 RESID 91 (Q): CB 29.700 29.700 31.979 -2.279 RESID 91 (Q): H 8.370 8.370 7.932 0.438 RESID 94 (E): N 175.780 175.780 119.969 55.811 RESID 94 (E): CA 57.030 57.030 58.652 -1.622 RESID 94 (E): CB 29.460 29.460 28.809 0.651 RESID 95 (Y): N 120.240 120.240 117.556 2.684 RESID 95 (Y): CA 55.290 55.290 54.573 0.717 RESID 95 (Y): CB 37.730 37.730 38.854 -1.124 RESID 95 (Y): H 7.830 7.830 7.225 0.605 RESID 97 (T): CA 62.210 62.210 61.323 0.887 RESID 97 (T): H 174.320 174.320 8.354 165.966 RESID 98 (Y): N 122.540 122.540 119.830 2.710 RESID 98 (Y): C 175.000 175.000 175.409 -0.409 RESID 98 (Y): CA 57.530 57.530 58.401 -0.871 RESID 98 (Y): CB 38.350 38.350 37.608 0.742 RESID 98 (Y): H 8.040 8.040 8.116 -0.076 RESID 101 (D): CA 54.020 54.020 54.583 -0.563 RESID 101 (D): CB 39.700 39.700 41.708 -2.008 RESID 101 (D): H 176.040 176.040 8.355 167.685 RESID 102 (T): N 117.650 117.650 112.631 5.019 RESID 102 (T): C 173.840 173.840 173.466 0.374 RESID 102 (T): CA 61.590 61.590 60.964 0.626 RESID 102 (T): CB 69.970 69.970 71.814 -1.844 RESID 102 (T): H 8.520 8.520 8.160 0.360 RESID 103 (S): N 119.470 119.470 118.073 1.397 RESID 103 (S): C 173.580 173.580 173.022 0.558 RESID 103 (S): CA 57.310 57.310 57.393 -0.083 RESID 103 (S): H 8.240 8.240 8.408 -0.168 RESID 104 (D): N 122.250 122.250 122.928 -0.678 RESID 104 (D): C 173.100 173.100 173.977 -0.877 RESID 104 (D): CA 53.600 53.600 53.652 -0.052 RESID 104 (D): CB 44.060 44.060 43.434 0.626 RESID 104 (D): H 8.270 8.270 8.301 -0.031 RESID 105 (Y): N 116.040 116.040 120.911 -4.871 RESID 105 (Y): C 175.860 175.860 175.899 -0.039 RESID 105 (Y): CA 55.550 55.550 56.372 -0.822 RESID 105 (Y): CB 41.630 41.630 41.908 -0.278 RESID 105 (Y): H 8.560 8.560 8.456 0.104 RESID 106 (G): N 108.500 108.500 108.253 0.247 RESID 106 (G): C 172.030 172.030 171.907 0.123 RESID 106 (G): CA 44.490 44.490 44.259 0.231 RESID 106 (G): H 9.190 9.190 8.567 0.623 RESID 107 (F): N 121.420 121.420 119.521 1.899 RESID 107 (F): C 175.430 175.430 175.426 0.004 RESID 107 (F): CA 57.540 57.540 56.303 1.237 RESID 107 (F): CB 40.200 40.200 41.039 -0.839 RESID 107 (F): H 8.860 8.860 8.741 0.119 RESID 108 (S): N 123.250 123.250 118.385 4.865 RESID 108 (S): C 171.430 171.430 173.184 -1.754 RESID 108 (S): CA 56.100 56.100 56.237 -0.137 RESID 108 (S): CB 65.720 65.720 65.251 0.469 RESID 108 (S): H 8.110 8.110 8.612 -0.502 RESID 109 (Y): N 117.840 117.840 122.177 -4.337 RESID 109 (Y): C 173.560 173.560 175.377 -1.817 RESID 109 (Y): CA 55.320 55.320 56.437 -1.117 RESID 109 (Y): CB 39.560 39.560 42.655 -3.095 RESID 109 (Y): H 8.480 8.480 8.365 0.115 RESID 110 (G): N 106.400 106.400 108.021 -1.621 RESID 110 (G): C 171.350 171.350 171.575 -0.225 RESID 110 (G): CA 46.160 46.160 44.451 1.709 RESID 110 (G): H 8.980 8.980 8.820 0.160 RESID 111 (A): N 119.140 119.140 120.615 -1.475 RESID 111 (A): C 174.640 174.640 174.934 -0.294 RESID 111 (A): CA 50.970 50.970 50.579 0.391 RESID 111 (A): CB 22.150 22.150 22.808 -0.658 RESID 111 (A): H 8.390 8.390 8.123 0.267 RESID 112 (G): N 106.070 106.070 106.817 -0.747 RESID 112 (G): C 169.770 169.770 171.372 -1.602 RESID 112 (G): CA 45.270 45.270 44.311 0.959 RESID 112 (G): H 7.820 7.820 7.517 0.303 RESID 113 (L): N 116.370 116.370 120.458 -4.088 RESID 113 (L): C 175.090 175.090 174.867 0.223 RESID 113 (L): CA 52.690 52.690 53.050 -0.360 RESID 113 (L): CB 46.560 46.560 46.605 -0.045 RESID 113 (L): H 8.930 8.930 8.454 0.476 RESID 114 (Q): N 115.860 115.860 123.686 -7.826 RESID 114 (Q): C 176.910 176.910 174.406 2.504 RESID 114 (Q): CA 53.730 53.730 54.185 -0.455 RESID 114 (Q): CB 33.290 33.290 32.746 0.544 RESID 114 (Q): H 7.860 7.860 8.637 -0.777 RESID 115 (F): N 126.580 126.580 122.496 4.084 RESID 115 (F): C 175.740 175.740 172.492 3.248 RESID 115 (F): CA 55.200 55.200 56.533 -1.333 RESID 115 (F): CB 43.370 43.370 41.927 1.443 RESID 115 (F): H 9.750 9.750 8.405 1.345 RESID 116 (N): N 119.920 119.920 119.112 0.808 RESID 116 (N): CA 51.200 51.200 49.735 1.465 RESID 116 (N): CB 40.650 40.650 40.343 0.307 RESID 116 (N): H 9.450 9.450 8.176 1.274 RESID 117 (P): CA 63.700 63.700 61.456 2.244 RESID 118 (M): N 110.530 110.530 118.829 -8.299 RESID 118 (M): C 176.130 176.130 177.067 -0.937 RESID 118 (M): CA 53.980 53.980 56.642 -2.662 RESID 118 (M): CB 36.310 36.310 32.584 3.726 RESID 118 (M): H 7.310 7.310 8.162 -0.852 RESID 119 (E): N 120.320 120.320 119.287 1.033 RESID 119 (E): C 176.810 176.810 177.012 -0.202 RESID 119 (E): CA 59.600 59.600 57.504 2.096 RESID 119 (E): CB 29.150 29.150 29.651 -0.501 RESID 119 (E): H 9.120 9.120 8.975 0.145 RESID 120 (N): N 112.490 112.490 117.548 -5.058 RESID 120 (N): C 174.080 174.080 176.262 -2.182 RESID 120 (N): CA 53.400 53.400 55.478 -2.078 RESID 120 (N): CB 38.830 38.830 37.725 1.105 RESID 120 (N): H 8.430 8.430 8.614 -0.184 RESID 121 (V): N 117.760 117.760 119.081 -1.321 RESID 121 (V): C 174.750 174.750 175.366 -0.616 RESID 121 (V): CA 60.690 60.690 62.762 -2.072 RESID 121 (V): CB 34.900 34.900 29.762 5.138 RESID 121 (V): H 7.500 7.500 7.296 0.204 RESID 122 (A): N 127.190 127.190 123.392 3.798 RESID 122 (A): C 175.140 175.140 175.033 0.107 RESID 122 (A): CA 49.390 49.390 50.742 -1.352 RESID 122 (A): CB 22.820 22.820 21.944 0.876 RESID 122 (A): H 8.230 8.230 7.231 0.999 RESID 123 (L): N 120.270 120.270 122.116 -1.846 RESID 123 (L): C 174.310 174.310 174.949 -0.639 RESID 123 (L): CA 53.660 53.660 53.708 -0.048 RESID 123 (L): CB 44.510 44.510 46.041 -1.531 RESID 123 (L): H 8.910 8.910 7.853 1.057 RESID 124 (D): N 127.350 127.350 118.376 8.974 RESID 124 (D): C 171.830 171.830 174.539 -2.709 RESID 124 (D): CA 53.820 53.820 51.974 1.846 RESID 124 (D): CB 47.490 47.490 44.096 3.394 RESID 124 (D): H 8.580 8.580 8.226 0.354 RESID 125 (F): N 123.390 123.390 119.214 4.176 RESID 125 (F): C 174.130 174.130 174.895 -0.765 RESID 125 (F): CA 55.660 55.660 56.584 -0.924 RESID 125 (F): CB 42.700 42.700 43.032 -0.333 RESID 125 (F): H 8.670 8.670 8.424 0.246 RESID 126 (S): N 118.680 118.680 117.296 1.384 RESID 126 (S): C 169.980 169.980 172.363 -2.383 RESID 126 (S): CA 58.120 58.120 57.031 1.089 RESID 126 (S): CB 66.950 66.950 66.321 0.629 RESID 126 (S): H 9.390 9.390 8.640 0.750 RESID 127 (Y): N 119.080 119.080 124.447 -5.367 RESID 127 (Y): C 174.390 174.390 173.576 0.814 RESID 127 (Y): CA 55.440 55.440 56.509 -1.069 RESID 127 (Y): CB 43.100 43.100 42.653 0.447 RESID 127 (Y): H 8.610 8.610 8.721 -0.111 RESID 128 (E): N 130.070 130.070 124.944 5.126 RESID 128 (E): C 172.590 172.590 174.257 -1.667 RESID 128 (E): CA 54.130 54.130 54.296 -0.166 RESID 128 (E): CB 33.500 33.500 34.300 -0.799 RESID 128 (E): H 8.510 8.510 8.322 0.188 RESID 129 (Q): N 128.670 128.670 123.336 5.334 RESID 129 (Q): C 173.690 173.690 174.221 -0.531 RESID 129 (Q): CA 53.210 53.210 54.148 -0.938 RESID 129 (Q): CB 31.050 31.050 33.154 -2.104 RESID 129 (Q): H 9.330 9.330 8.867 0.463 RESID 130 (S): N 118.630 118.630 120.225 -1.595 RESID 130 (S): C 174.210 174.210 174.039 0.171 RESID 130 (S): CA 56.450 56.450 56.495 -0.045 RESID 130 (S): CB 66.260 66.260 64.894 1.366 RESID 130 (S): H 8.580 8.580 8.113 0.467 RESID 131 (R): N 126.850 126.850 126.548 0.302 RESID 131 (R): C 174.740 174.740 176.164 -1.424 RESID 131 (R): CA 55.340 55.340 55.548 -0.208 RESID 131 (R): CB 30.910 30.910 31.809 -0.899 RESID 131 (R): H 7.690 7.690 8.798 -1.108 RESID 132 (I): N 129.470 129.470 126.789 2.681 RESID 132 (I): C 175.500 175.500 176.398 -0.898 RESID 132 (I): CA 58.890 58.890 61.688 -2.798 RESID 132 (I): CB 38.320 38.320 37.435 0.885 RESID 132 (I): H 8.730 8.730 8.753 -0.023 RESID 133 (R): N 127.220 127.220 128.339 -1.119 RESID 133 (R): CA 58.110 58.110 55.562 2.548 RESID 133 (R): CB 27.320 27.320 31.027 -3.707 RESID 133 (R): H 9.400 9.400 8.295 1.105 RESID 134 (S): C 173.290 173.290 173.650 -0.360 RESID 134 (S): CA 58.490 58.490 60.207 -1.717 RESID 134 (S): CB 62.860 62.860 63.063 -0.203 RESID 135 (V): N 124.810 124.810 121.357 3.453 RESID 135 (V): C 174.650 174.650 174.601 0.049 RESID 135 (V): CA 61.870 61.870 61.061 0.809 RESID 135 (V): CB 32.060 32.060 34.764 -2.704 RESID 135 (V): H 8.270 8.270 7.281 0.989 RESID 136 (D): N 127.750 127.750 125.685 2.065 RESID 136 (D): C 175.130 175.130 175.533 -0.403 RESID 136 (D): CA 54.220 54.220 52.675 1.545 RESID 136 (D): CB 41.750 41.750 43.014 -1.264 RESID 136 (D): H 8.010 8.010 8.383 -0.373 RESID 137 (V): N 124.520 124.520 120.844 3.676 RESID 137 (V): C 174.690 174.690 175.703 -1.013 RESID 137 (V): CA 60.450 60.450 60.973 -0.523 RESID 137 (V): CB 32.800 32.800 33.065 -0.265 RESID 137 (V): H 8.720 8.720 7.806 0.914 RESID 138 (G): N 116.920 116.920 114.336 2.584 RESID 138 (G): C 172.930 172.930 172.483 0.447 RESID 138 (G): CA 44.480 44.480 44.369 0.111 RESID 138 (G): H 8.240 8.240 8.514 -0.274 RESID 139 (T): N 125.070 125.070 122.020 3.050 RESID 139 (T): C 171.920 171.920 173.159 -1.239 RESID 139 (T): CA 60.890 60.890 61.148 -0.258 RESID 139 (T): CB 70.290 70.290 71.805 -1.515 RESID 139 (T): H 8.710 8.710 7.811 0.899 RESID 140 (W): N 125.840 125.840 125.878 -0.038 RESID 140 (W): C 175.070 175.070 173.931 1.139 RESID 140 (W): CA 55.130 55.130 54.492 0.638 RESID 140 (W): CB 32.100 32.100 31.360 0.740 RESID 140 (W): H 8.330 8.330 7.753 0.577 RESID 141 (I): N 123.240 123.240 122.803 0.437 RESID 141 (I): C 174.870 174.870 174.559 0.311 RESID 141 (I): CA 60.390 60.390 59.607 0.783 RESID 141 (I): CB 40.630 40.630 41.739 -1.109 RESID 141 (I): H 8.980 8.980 8.844 0.136 RESID 142 (A): N 127.680 127.680 127.762 -0.082 RESID 142 (A): C 175.700 175.700 175.528 0.172 RESID 142 (A): CA 50.530 50.530 50.086 0.445 RESID 142 (A): CB 22.210 22.210 22.208 0.002 RESID 142 (A): H 8.350 8.350 8.310 0.040 RESID 143 (G): N 109.030 109.030 109.720 -0.690 RESID 143 (G): C 172.090 172.090 171.770 0.320 RESID 143 (G): CA 45.430 45.430 44.204 1.226 RESID 143 (G): H 9.520 9.520 8.084 1.436 RESID 144 (V): N 114.110 114.110 116.438 -2.328 RESID 144 (V): C 174.010 174.010 174.444 -0.434 RESID 144 (V): CA 58.270 58.270 57.978 0.292 RESID 144 (V): CB 35.490 35.490 34.517 0.973 RESID 144 (V): H 8.750 8.750 8.429 0.321 RESID 145 (G): N 107.360 107.360 110.352 -2.992 RESID 145 (G): C 171.210 171.210 171.659 -0.449 RESID 145 (G): CA 46.770 46.770 45.003 1.767 RESID 145 (G): H 8.590 8.590 8.571 0.019 RESID 146 (Y): N 121.960 121.960 115.351 6.609 RESID 146 (Y): C 172.440 172.440 173.693 -1.253 RESID 146 (Y): CA 55.250 55.250 55.229 0.021 RESID 146 (Y): CB 44.270 44.270 41.231 3.039 RESID 146 (Y): H 8.370 8.370 7.745 0.625 RESID 147 (R): N 129.590 129.590 119.296 10.294 RESID 147 (R): C 173.850 173.850 175.939 -2.089 RESID 147 (R): CA 53.360 53.360 54.443 -1.083 RESID 147 (R): CB 32.420 32.420 33.289 -0.869 RESID 147 (R): H 7.690 7.690 8.453 -0.763 N HA C CA CB H RESID 3 (S): 5.517 ----- -0.096 -1.684 0.316 0.659 RESID 4 (T): -4.031 ----- 1.587 0.000 -0.573 0.366 RESID 5 (V): 3.773 ----- -0.037 -0.456 0.077 0.820 RESID 6 (T): -5.801 ----- -0.357 -2.519 -0.898 0.699 RESID 7 (G): -5.255 ----- 0.308 0.387 ----- 0.295 RESID 8 (G): -3.549 ----- 1.131 0.428 ----- 0.934 RESID 9 (Y): 5.070 ----- -0.609 2.000 -0.495 0.364 RESID 10 (A): 6.936 ----- -1.222 -1.677 -0.191 -1.794 RESID 11 (Q): -3.979 ----- 1.144 0.418 -0.282 0.239 RESID 12 (S): 3.374 ----- -0.564 1.560 -0.756 0.918 RESID 13 (D): -2.406 ----- 0.063 -1.053 0.330 1.146 RESID 14 (A): 0.877 ----- -0.653 -1.915 -0.872 0.321 RESID 15 (Q): 0.397 ----- 0.277 2.343 -2.055 -0.234 RESID 16 (G): 4.334 ----- 0.439 -0.278 ----- 0.329 RESID 17 (Q): 2.742 ----- 1.046 -2.540 5.435 -0.567 RESID 18 (M): 5.475 ----- 0.831 1.478 -0.667 0.716 RESID 19 (N): -1.908 ----- -0.282 -0.046 -0.709 -0.575 RESID 20 (K): 0.311 ----- 0.249 -1.381 -1.484 -0.196 RESID 21 (M): 2.272 ----- 0.063 0.217 -2.309 0.834 RESID 22 (G): 3.023 ----- 1.858 -0.089 ----- 0.157 RESID 23 (G): 10.254 ----- 0.041 2.578 ----- 0.127 RESID 24 (F): 1.565 ----- -2.814 -1.960 1.784 1.243 RESID 25 (N): -1.454 ----- -1.844 -1.394 4.286 -0.026 RESID 26 (L): 0.610 ----- -0.110 -0.544 1.367 0.946 RESID 27 (K): -1.741 ----- -0.117 0.613 -0.081 0.618 RESID 28 (Y): -0.087 ----- -2.256 -0.081 -0.098 -0.159 RESID 29 (R): 7.987 ----- -1.404 -0.815 -1.031 0.587 RESID 30 (Y): 4.328 ----- 0.065 -0.307 1.747 0.824 RESID 31 (E): 5.507 ----- -1.919 -0.901 2.248 -0.416 RESID 32 (E): -1.292 ----- 1.416 -0.415 -1.431 0.579 RESID 33 (D): 1.108 ----- 0.252 2.033 -1.790 0.167 RESID 34 (N): -1.531 ----- -1.746 -2.055 -0.539 -0.139 RESID 35 (S): -1.795 ----- ----- -3.689 2.191 -0.716 RESID 36 (P): ----- ----- ----- 0.975 -1.336 ----- RESID 37 (L): 0.323 ----- -1.258 -0.453 0.683 -0.556 RESID 38 (G): 7.649 ----- -0.708 0.340 ----- 1.038 RESID 39 (V): -8.330 ----- -3.675 -2.845 2.686 -0.516 RESID 40 (I): -1.808 ----- -3.515 -0.982 3.200 0.703 RESID 41 (G): -1.754 ----- -0.026 -0.730 ----- 0.400 RESID 42 (S): -2.135 ----- -0.378 0.180 -2.639 0.997 RESID 43 (F): 4.965 ----- -2.241 -0.287 -0.388 0.587 RESID 44 (T): 7.309 ----- -1.933 -0.646 -1.179 0.474 RESID 45 (Y): 2.098 ----- -0.505 0.646 -0.449 -0.092 RESID 46 (T): 2.463 ----- -2.947 -1.245 0.642 -0.043 RESID 47 (E): -11.218 ----- ----- 0.006 -2.130 -0.973 RESID 49 (S): ----- ----- ----- -1.316 0.717 165.530 RESID 50 (R): 4.794 ----- 1.391 -1.066 2.959 0.290 RESID 51 (T): -0.082 ----- 0.816 0.566 ----- 0.690 RESID 52 (A): ----- ----- ----- -1.027 -0.347 166.762 RESID 53 (S): -3.140 ----- 1.514 0.832 -1.584 -0.631 RESID 54 (S): -6.664 ----- -0.910 -1.115 -0.355 -0.770 RESID 55 (G): 3.486 ----- ----- -0.654 ----- 0.286 RESID 56 (D): ----- ----- ----- -0.541 -0.028 167.797 RESID 57 (Y): -5.111 ----- ----- -1.153 -1.750 0.111 RESID 59 (K): ----- ----- ----- -1.169 1.070 ----- RESID 60 (N): 4.616 ----- 0.575 -0.935 1.064 -0.178 RESID 61 (Q): 3.860 ----- -1.854 0.023 1.544 0.692 RESID 62 (Y): 4.233 ----- -3.358 0.888 -1.454 -0.544 RESID 63 (Y): 0.552 ----- 0.430 -1.059 -1.401 0.003 RESID 64 (G): -5.969 ----- 2.851 0.861 ----- 0.535 RESID 65 (I): 5.417 ----- 0.597 1.192 -1.696 0.635 RESID 66 (T): -5.197 ----- -0.172 -0.464 1.258 0.625 RESID 67 (A): -2.941 ----- 1.146 0.771 -0.420 0.753 RESID 68 (G): -2.886 ----- ----- 1.681 ----- 0.791 RESID 69 (P): ----- ----- ----- -0.104 -0.033 ----- RESID 70 (A): -6.855 ----- -0.474 -1.585 0.318 -0.719 RESID 71 (Y): 4.154 ----- -1.205 -0.987 0.059 0.823 RESID 72 (R): 6.002 ----- -1.060 0.693 -1.154 0.047 RESID 73 (I): 2.570 ----- -0.216 2.183 -0.570 0.111 RESID 74 (N): -10.632 ----- -0.124 -3.001 -1.894 -0.751 RESID 75 (D): -4.566 ----- -1.418 3.158 -0.801 0.428 RESID 76 (W): -7.023 ----- 0.710 -1.895 2.981 -0.446 RESID 77 (A): 3.716 ----- -1.438 1.029 1.483 0.153 RESID 78 (S): -1.915 ----- -3.968 -2.085 0.978 0.495 RESID 79 (I): -3.873 ----- -2.501 -1.712 0.963 0.897 RESID 80 (Y): -3.740 ----- -0.883 0.756 -0.443 -0.135 RESID 81 (G): -2.605 ----- -0.940 0.138 ----- -0.348 RESID 82 (V): -12.500 ----- 0.984 -2.687 -1.242 -0.136 RESID 83 (V): -13.529 ----- 0.712 -0.042 0.125 0.487 RESID 84 (G): -5.991 ----- 0.031 2.674 ----- 0.073 RESID 85 (V): 2.556 ----- -1.607 0.286 1.053 0.762 RESID 86 (G): -2.422 ----- 0.158 -0.381 ----- 0.291 RESID 87 (Y): 4.030 ----- 0.097 1.102 0.540 0.629 RESID 88 (G): 3.970 ----- -1.520 0.786 ----- -0.471 RESID 89 (K): -0.336 ----- ----- 0.098 ----- 0.099 RESID 90 (F): ----- ----- 0.823 -2.683 -0.273 ----- RESID 91 (Q): -3.652 ----- ----- 0.977 -2.279 0.438 RESID 94 (E): 55.811 ----- ----- -1.622 0.651 ----- RESID 95 (Y): 2.684 ----- ----- 0.717 -1.124 0.605 RESID 97 (T): ----- ----- ----- 0.887 ----- 165.966 RESID 98 (Y): 2.710 ----- -0.409 -0.871 0.742 -0.076 RESID 101 (D): ----- ----- ----- -0.563 -2.008 167.685 RESID 102 (T): 5.019 ----- 0.374 0.626 -1.844 0.360 RESID 103 (S): 1.397 ----- 0.558 -0.083 ----- -0.168 RESID 104 (D): -0.678 ----- -0.877 -0.052 0.626 -0.031 RESID 105 (Y): -4.871 ----- -0.039 -0.822 -0.278 0.104 RESID 106 (G): 0.247 ----- 0.123 0.231 ----- 0.623 RESID 107 (F): 1.899 ----- 0.004 1.237 -0.839 0.119 RESID 108 (S): 4.865 ----- -1.754 -0.137 0.469 -0.502 RESID 109 (Y): -4.337 ----- -1.817 -1.117 -3.095 0.115 RESID 110 (G): -1.621 ----- -0.225 1.709 ----- 0.160 RESID 111 (A): -1.475 ----- -0.294 0.391 -0.658 0.267 RESID 112 (G): -0.747 ----- -1.602 0.959 ----- 0.303 RESID 113 (L): -4.088 ----- 0.223 -0.360 -0.045 0.476 RESID 114 (Q): -7.826 ----- 2.504 -0.455 0.544 -0.777 RESID 115 (F): 4.084 ----- 3.248 -1.333 1.443 1.345 RESID 116 (N): 0.808 ----- ----- 1.465 0.307 1.274 RESID 117 (P): ----- ----- ----- 2.244 ----- ----- RESID 118 (M): -8.299 ----- -0.937 -2.662 3.726 -0.852 RESID 119 (E): 1.033 ----- -0.202 2.096 -0.501 0.145 RESID 120 (N): -5.058 ----- -2.182 -2.078 1.105 -0.184 RESID 121 (V): -1.321 ----- -0.616 -2.072 5.138 0.204 RESID 122 (A): 3.798 ----- 0.107 -1.352 0.876 0.999 RESID 123 (L): -1.846 ----- -0.639 -0.048 -1.531 1.057 RESID 124 (D): 8.974 ----- -2.709 1.846 3.394 0.354 RESID 125 (F): 4.176 ----- -0.765 -0.924 -0.333 0.246 RESID 126 (S): 1.384 ----- -2.383 1.089 0.629 0.750 RESID 127 (Y): -5.367 ----- 0.814 -1.069 0.447 -0.111 RESID 128 (E): 5.126 ----- -1.667 -0.166 -0.799 0.188 RESID 129 (Q): 5.334 ----- -0.531 -0.938 -2.104 0.463 RESID 130 (S): -1.595 ----- 0.171 -0.045 1.366 0.467 RESID 131 (R): 0.302 ----- -1.424 -0.208 -0.899 -1.108 RESID 132 (I): 2.681 ----- -0.898 -2.798 0.885 -0.023 RESID 133 (R): -1.119 ----- ----- 2.548 -3.707 1.105 RESID 134 (S): ----- ----- -0.360 -1.717 -0.203 ----- RESID 135 (V): 3.453 ----- 0.049 0.809 -2.704 0.989 RESID 136 (D): 2.065 ----- -0.403 1.545 -1.264 -0.373 RESID 137 (V): 3.676 ----- -1.013 -0.523 -0.265 0.914 RESID 138 (G): 2.584 ----- 0.447 0.111 ----- -0.274 RESID 139 (T): 3.050 ----- -1.239 -0.258 -1.515 0.899 RESID 140 (W): -0.038 ----- 1.139 0.638 0.740 0.577 RESID 141 (I): 0.437 ----- 0.311 0.783 -1.109 0.136 RESID 142 (A): -0.082 ----- 0.172 0.445 0.002 0.040 RESID 143 (G): -0.690 ----- 0.320 1.226 ----- 1.436 RESID 144 (V): -2.328 ----- -0.434 0.292 0.973 0.321 RESID 145 (G): -2.992 ----- -0.449 1.767 ----- 0.019 RESID 146 (Y): 6.609 ----- -1.253 0.021 3.039 0.625 RESID 147 (R): 10.294 ----- -2.089 -1.083 -0.869 -0.763 DATA CS_STAT_INFO N RMS: 6.736 ppm Count: 128 Average Difference: -0.556 +/- 6.739 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 119 Average Difference: 0.435 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 139 Average Difference: 0.170 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 114 Average Difference: -0.019 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 32.459 ppm Count: 132 Average Difference: -6.542 +/- 31.914 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 111.605 2.675 RESID 2 (T): C 173.570 173.570 173.116 0.454 RESID 2 (T): CA 61.040 61.040 62.809 -1.769 RESID 2 (T): CB 71.930 71.930 70.519 1.411 RESID 2 (T): H 8.490 8.490 8.128 0.362 RESID 3 (S): N 122.430 122.430 116.766 5.664 RESID 3 (S): C 172.590 172.590 172.394 0.196 RESID 3 (S): CA 56.760 56.760 56.957 -0.197 RESID 3 (S): CB 65.480 65.480 64.925 0.555 RESID 3 (S): H 9.000 9.000 7.869 1.131 RESID 4 (T): N 117.240 117.240 121.240 -4.000 RESID 4 (T): C 174.640 174.640 172.916 1.724 RESID 4 (T): CA 61.390 61.390 61.349 0.041 RESID 4 (T): CB 70.680 70.680 71.561 -0.881 RESID 4 (T): H 8.610 8.610 7.929 0.681 RESID 5 (V): N 129.440 129.440 125.720 3.720 RESID 5 (V): C 174.770 174.770 174.709 0.061 RESID 5 (V): CA 59.760 59.760 60.376 -0.616 RESID 5 (V): CB 33.490 33.490 34.138 -0.648 RESID 5 (V): H 8.750 8.750 7.845 0.905 RESID 6 (T): N 116.430 116.430 122.659 -6.229 RESID 6 (T): C 172.930 172.930 173.107 -0.177 RESID 6 (T): CA 58.590 58.590 60.823 -2.233 RESID 6 (T): CB 70.930 70.930 71.714 -0.784 RESID 6 (T): H 8.890 8.890 8.047 0.843 RESID 7 (G): N 105.590 105.590 110.358 -4.768 RESID 7 (G): C 172.430 172.430 172.140 0.290 RESID 7 (G): CA 44.320 44.320 43.629 0.691 RESID 7 (G): H 8.760 8.760 8.566 0.194 RESID 8 (G): N 106.530 106.530 109.671 -3.141 RESID 8 (G): C 173.030 173.030 171.329 1.701 RESID 8 (G): CA 45.930 45.930 44.993 0.937 RESID 8 (G): H 9.100 9.100 7.647 1.453 RESID 9 (Y): N 121.730 121.730 120.214 1.516 RESID 9 (Y): C 172.390 172.390 173.070 -0.680 RESID 9 (Y): CA 56.840 56.840 56.105 0.735 RESID 9 (Y): CB 41.080 41.080 42.850 -1.770 RESID 9 (Y): H 8.410 8.410 8.279 0.131 RESID 10 (A): N 128.460 128.460 126.563 1.897 RESID 10 (A): C 174.020 174.020 174.763 -0.743 RESID 10 (A): CA 48.210 48.210 49.438 -1.228 RESID 10 (A): CB 22.220 22.220 22.833 -0.613 RESID 10 (A): H 6.910 6.910 8.201 -1.291 RESID 11 (Q): N 118.830 118.830 120.644 -1.814 RESID 11 (Q): C 175.650 175.650 175.024 0.626 RESID 11 (Q): CA 53.830 53.830 53.503 0.327 RESID 11 (Q): CB 32.060 32.060 32.431 -0.371 RESID 11 (Q): H 8.100 8.100 8.485 -0.385 RESID 12 (S): N 124.200 124.200 118.344 5.856 RESID 12 (S): C 172.710 172.710 173.880 -1.170 RESID 12 (S): CA 57.190 57.190 56.090 1.100 RESID 12 (S): CB 64.180 64.180 65.621 -1.441 RESID 12 (S): H 9.160 9.160 8.508 0.652 RESID 13 (D): N 124.950 124.950 127.706 -2.756 RESID 13 (D): C 174.860 174.860 174.975 -0.115 RESID 13 (D): CA 52.960 52.960 54.188 -1.228 RESID 13 (D): CB 42.920 42.920 42.576 0.344 RESID 13 (D): H 9.070 9.070 8.157 0.913 RESID 14 (A): N 128.730 128.730 127.901 0.829 RESID 14 (A): C 176.230 176.230 176.939 -0.709 RESID 14 (A): CA 49.810 49.810 51.772 -1.962 RESID 14 (A): CB 19.500 19.500 20.300 -0.801 RESID 14 (A): H 8.560 8.560 8.300 0.260 RESID 15 (Q): N 122.750 122.750 122.386 0.364 RESID 15 (Q): C 176.660 176.660 176.330 0.330 RESID 15 (Q): CA 57.120 57.120 54.762 2.358 RESID 15 (Q): CB 28.160 28.160 30.223 -2.063 RESID 15 (Q): H 8.340 8.340 8.615 -0.275 RESID 16 (G): N 112.800 112.800 108.451 4.349 RESID 16 (G): C 174.400 174.400 173.924 0.476 RESID 16 (G): CA 45.180 45.180 45.468 -0.288 RESID 16 (G): H 8.650 8.650 8.309 0.341 RESID 17 (Q): N 119.300 119.300 117.602 1.698 RESID 17 (Q): C 175.720 175.720 174.545 1.175 RESID 17 (Q): CA 54.600 54.600 57.074 -2.474 RESID 17 (Q): CB 32.800 32.800 27.323 5.477 RESID 17 (Q): H 8.080 8.080 8.676 -0.596 RESID 18 (M): N 120.170 120.170 114.416 5.754 RESID 18 (M): C 175.400 175.400 174.390 1.010 RESID 18 (M): CA 55.980 55.980 54.462 1.518 RESID 18 (M): CB 35.590 35.590 36.194 -0.604 RESID 18 (M): H 8.370 8.370 7.709 0.661 RESID 19 (N): N 117.900 117.900 119.940 -2.040 RESID 19 (N): C 174.400 174.400 174.857 -0.457 RESID 19 (N): CA 52.300 52.300 52.258 0.042 RESID 19 (N): CB 39.400 39.400 40.214 -0.814 RESID 19 (N): H 7.990 7.990 8.489 -0.499 RESID 20 (K): N 120.800 120.800 123.851 -3.051 RESID 20 (K): C 176.410 176.410 175.647 0.763 RESID 20 (K): CA 55.700 55.700 56.710 -1.010 RESID 20 (K): CB 31.900 31.900 32.853 -0.953 RESID 20 (K): H 8.340 8.340 8.575 -0.235 RESID 21 (M): N 120.500 120.500 118.220 2.280 RESID 21 (M): C 175.270 175.270 175.244 0.026 RESID 21 (M): CA 54.800 54.800 54.933 -0.133 RESID 21 (M): CB 34.730 34.730 37.481 -2.751 RESID 21 (M): H 8.580 8.580 7.783 0.797 RESID 22 (G): N 111.280 111.280 107.552 3.728 RESID 22 (G): C 174.030 174.030 172.015 2.015 RESID 22 (G): CA 43.810 43.810 43.792 0.018 RESID 22 (G): H 8.430 8.430 8.197 0.233 RESID 23 (G): N 120.170 120.170 108.110 12.060 RESID 23 (G): C 171.850 171.850 171.269 0.581 RESID 23 (G): CA 46.150 46.150 43.746 2.404 RESID 23 (G): H 8.180 8.180 7.605 0.575 RESID 24 (F): N 121.370 121.370 122.834 -1.464 RESID 24 (F): C 171.570 171.570 173.428 -1.858 RESID 24 (F): CA 54.730 54.730 55.261 -0.531 RESID 24 (F): CB 43.510 43.510 43.025 0.485 RESID 24 (F): H 9.230 9.230 7.731 1.499 RESID 25 (N): N 118.950 118.950 123.143 -4.193 RESID 25 (N): C 172.080 172.080 173.323 -1.243 RESID 25 (N): CA 50.870 50.870 51.214 -0.344 RESID 25 (N): CB 46.450 46.450 41.649 4.801 RESID 25 (N): H 8.520 8.520 7.653 0.867 RESID 26 (L): N 126.150 126.150 120.155 5.995 RESID 26 (L): C 175.620 175.620 175.683 -0.063 RESID 26 (L): CA 53.490 53.490 53.947 -0.457 RESID 26 (L): CB 46.630 46.630 45.106 1.524 RESID 26 (L): H 9.340 9.340 8.304 1.036 RESID 27 (K): N 117.980 117.980 121.937 -3.957 RESID 27 (K): C 175.120 175.120 174.880 0.240 RESID 27 (K): CA 55.190 55.190 54.137 1.053 RESID 27 (K): CB 36.570 36.570 36.269 0.301 RESID 27 (K): H 8.850 8.850 8.470 0.380 RESID 28 (Y): N 120.820 120.820 121.088 -0.268 RESID 28 (Y): C 172.480 172.480 173.300 -0.820 RESID 28 (Y): CA 56.280 56.280 55.071 1.209 RESID 28 (Y): CB 41.900 41.900 42.344 -0.444 RESID 28 (Y): H 8.430 8.430 8.484 -0.054 RESID 29 (R): N 129.660 129.660 121.266 8.394 RESID 29 (R): C 172.780 172.780 173.877 -1.097 RESID 29 (R): CA 53.000 53.000 54.212 -1.212 RESID 29 (R): CB 34.010 34.010 34.933 -0.923 RESID 29 (R): H 8.670 8.670 8.019 0.651 RESID 30 (Y): N 127.210 127.210 122.117 5.093 RESID 30 (Y): C 175.000 175.000 175.746 -0.746 RESID 30 (Y): CA 56.830 56.830 56.752 0.078 RESID 30 (Y): CB 42.140 42.140 41.044 1.095 RESID 30 (Y): H 8.930 8.930 8.484 0.446 RESID 31 (E): N 128.090 128.090 123.681 4.409 RESID 31 (E): C 174.250 174.250 175.963 -1.713 RESID 31 (E): CA 54.630 54.630 55.688 -1.058 RESID 31 (E): CB 32.490 32.490 30.946 1.544 RESID 31 (E): H 8.170 8.170 8.351 -0.181 RESID 32 (E): N 122.610 122.610 124.806 -2.196 RESID 32 (E): C 176.920 176.920 174.972 1.948 RESID 32 (E): CA 54.570 54.570 55.194 -0.624 RESID 32 (E): CB 30.770 30.770 32.609 -1.839 RESID 32 (E): H 9.120 9.120 8.458 0.662 RESID 33 (D): N 121.920 121.920 120.904 1.016 RESID 33 (D): C 176.990 176.990 176.646 0.344 RESID 33 (D): CA 55.870 55.870 53.773 2.097 RESID 33 (D): CB 40.270 40.270 41.762 -1.492 RESID 33 (D): H 8.600 8.600 8.439 0.161 RESID 34 (N): N 115.300 115.300 117.460 -2.160 RESID 34 (N): C 174.280 174.280 176.256 -1.976 RESID 34 (N): CA 53.360 53.360 55.217 -1.857 RESID 34 (N): CB 37.950 37.950 38.749 -0.799 RESID 34 (N): H 8.420 8.420 8.547 -0.127 RESID 35 (S): N 112.970 112.970 113.534 -0.564 RESID 35 (S): CA 54.260 54.260 58.584 -4.324 RESID 35 (S): CB 64.920 64.920 63.123 1.796 RESID 35 (S): H 7.270 7.270 8.070 -0.800 RESID 36 (P): CA 63.360 63.360 61.978 1.382 RESID 36 (P): CB 31.470 31.470 32.532 -1.062 RESID 37 (L): N 123.000 123.000 123.075 -0.075 RESID 37 (L): C 176.300 176.300 177.453 -1.153 RESID 37 (L): CA 53.840 53.840 54.431 -0.591 RESID 37 (L): CB 43.690 43.690 42.639 1.051 RESID 37 (L): H 7.910 7.910 8.326 -0.416 RESID 38 (G): N 117.320 117.320 108.806 8.514 RESID 38 (G): C 172.340 172.340 173.214 -0.874 RESID 38 (G): CA 44.430 44.430 44.312 0.118 RESID 38 (G): H 9.110 9.110 7.937 1.173 RESID 39 (V): N 116.550 116.550 125.843 -9.293 RESID 39 (V): C 171.720 171.720 175.496 -3.776 RESID 39 (V): CA 59.000 59.000 61.552 -2.552 RESID 39 (V): CB 35.610 35.610 32.984 2.626 RESID 39 (V): H 7.980 7.980 7.944 0.036 RESID 40 (I): N 125.640 125.640 121.819 3.821 RESID 40 (I): C 171.600 171.600 174.164 -2.564 RESID 40 (I): CA 58.540 58.540 57.920 0.620 RESID 40 (I): CB 44.130 44.130 41.559 2.571 RESID 40 (I): H 9.160 9.160 8.256 0.904 RESID 41 (G): N 111.830 111.830 109.341 2.489 RESID 41 (G): C 172.000 172.000 171.875 0.125 RESID 41 (G): CA 43.150 43.150 44.134 -0.984 RESID 41 (G): H 8.930 8.930 7.470 1.460 RESID 42 (S): N 116.940 116.940 115.740 1.200 RESID 42 (S): C 172.100 172.100 172.504 -0.404 RESID 42 (S): CA 56.220 56.220 56.273 -0.053 RESID 42 (S): CB 62.920 62.920 66.485 -3.565 RESID 42 (S): H 9.190 9.190 8.216 0.974 RESID 43 (F): N 129.230 129.230 120.938 8.292 RESID 43 (F): C 172.920 172.920 175.610 -2.690 RESID 43 (F): CA 55.960 55.960 56.557 -0.597 RESID 43 (F): CB 42.430 42.430 42.630 -0.200 RESID 43 (F): H 9.300 9.300 8.528 0.772 RESID 44 (T): N 126.530 126.530 116.468 10.062 RESID 44 (T): C 171.340 171.340 173.537 -2.197 RESID 44 (T): CA 60.410 60.410 59.564 0.846 RESID 44 (T): CB 70.220 70.220 71.671 -1.451 RESID 44 (T): H 8.820 8.820 8.918 -0.099 RESID 45 (Y): N 125.840 125.840 120.587 5.253 RESID 45 (Y): C 174.000 174.000 173.949 0.051 RESID 45 (Y): CA 55.670 55.670 55.199 0.471 RESID 45 (Y): CB 41.000 41.000 40.700 0.300 RESID 45 (Y): H 8.210 8.210 8.176 0.034 RESID 46 (T): N 117.670 117.670 120.364 -2.694 RESID 46 (T): C 171.910 171.910 173.646 -1.736 RESID 46 (T): CA 58.720 58.720 61.126 -2.406 RESID 46 (T): CB 71.710 71.710 69.569 2.141 RESID 46 (T): H 8.550 8.550 7.794 0.756 RESID 47 (E): N 112.160 112.160 124.945 -12.785 RESID 47 (E): CA 54.580 54.580 54.529 0.051 RESID 47 (E): CB 32.670 32.670 33.218 -0.548 RESID 47 (E): H 8.170 8.170 9.022 -0.852 RESID 49 (S): CA 58.210 58.210 58.088 0.122 RESID 49 (S): CB 64.070 64.070 63.900 0.170 RESID 49 (S): H 174.130 174.130 8.440 165.690 RESID 50 (R): N 124.000 124.000 124.423 -0.423 RESID 50 (R): C 176.270 176.270 175.640 0.630 RESID 50 (R): CA 55.960 55.960 55.351 0.609 RESID 50 (R): CB 30.980 30.980 32.505 -1.525 RESID 50 (R): H 8.600 8.600 8.366 0.234 RESID 51 (T): N 115.720 115.720 112.796 2.924 RESID 51 (T): C 174.400 174.400 174.537 -0.137 RESID 51 (T): CA 61.820 61.820 60.423 1.397 RESID 51 (T): H 8.240 8.240 8.160 0.080 RESID 52 (A): CA 52.000 52.000 52.787 -0.787 RESID 52 (A): CB 18.800 18.800 18.071 0.729 RESID 52 (A): H 175.230 175.230 8.375 166.855 RESID 53 (S): N 113.990 113.990 117.916 -3.926 RESID 53 (S): C 175.360 175.360 175.016 0.344 RESID 53 (S): CA 58.350 58.350 57.351 0.999 RESID 53 (S): CB 62.930 62.930 66.100 -3.170 RESID 53 (S): H 8.000 8.000 8.027 -0.027 RESID 54 (S): N 113.510 113.510 119.816 -6.306 RESID 54 (S): C 173.880 173.880 176.189 -2.309 RESID 54 (S): CA 58.500 58.500 59.735 -1.235 RESID 54 (S): CB 62.960 62.960 63.090 -0.130 RESID 54 (S): H 8.050 8.050 8.739 -0.689 RESID 55 (G): N 112.640 112.640 110.700 1.940 RESID 55 (G): CA 44.200 44.200 45.733 -1.532 RESID 55 (G): H 8.140 8.140 8.130 0.010 RESID 56 (D): CA 54.100 54.100 53.152 0.948 RESID 56 (D): CB 41.000 41.000 41.763 -0.763 RESID 56 (D): H 175.600 175.600 7.850 167.750 RESID 57 (Y): N 121.140 121.140 120.561 0.579 RESID 57 (Y): CA 57.280 57.280 58.681 -1.401 RESID 57 (Y): CB 38.400 38.400 41.272 -2.872 RESID 57 (Y): H 8.150 8.150 8.222 -0.072 RESID 59 (K): CA 55.410 55.410 55.544 -0.133 RESID 59 (K): CB 34.220 34.220 33.347 0.873 RESID 60 (N): N 122.740 122.740 117.023 5.717 RESID 60 (N): C 175.260 175.260 175.030 0.230 RESID 60 (N): CA 52.200 52.200 53.380 -1.180 RESID 60 (N): CB 40.230 40.230 39.468 0.762 RESID 60 (N): H 8.360 8.360 8.344 0.016 RESID 61 (Q): N 120.450 120.450 118.705 1.745 RESID 61 (Q): C 172.500 172.500 173.648 -1.148 RESID 61 (Q): CA 54.740 54.740 54.398 0.342 RESID 61 (Q): CB 34.840 34.840 32.988 1.852 RESID 61 (Q): H 8.530 8.530 8.077 0.453 RESID 62 (Y): N 123.620 123.620 116.779 6.841 RESID 62 (Y): C 171.430 171.430 172.981 -1.551 RESID 62 (Y): CA 56.840 56.840 55.615 1.225 RESID 62 (Y): CB 39.930 39.930 41.405 -1.475 RESID 62 (Y): H 8.610 8.610 7.871 0.739 RESID 63 (Y): N 123.920 123.920 118.599 5.321 RESID 63 (Y): C 174.280 174.280 175.664 -1.384 RESID 63 (Y): CA 54.580 54.580 55.930 -1.350 RESID 63 (Y): CB 41.320 41.320 42.541 -1.221 RESID 63 (Y): H 8.400 8.400 8.706 -0.306 RESID 64 (G): N 107.510 107.510 109.238 -1.728 RESID 64 (G): C 174.090 174.090 172.209 1.881 RESID 64 (G): CA 44.570 44.570 44.110 0.460 RESID 64 (G): H 8.760 8.760 8.997 -0.237 RESID 65 (I): N 128.470 128.470 125.117 3.353 RESID 65 (I): C 174.350 174.350 175.002 -0.652 RESID 65 (I): CA 59.960 59.960 60.054 -0.094 RESID 65 (I): CB 39.740 39.740 40.262 -0.522 RESID 65 (I): H 8.900 8.900 8.370 0.530 RESID 66 (T): N 115.890 115.890 118.322 -2.432 RESID 66 (T): C 172.600 172.600 173.047 -0.447 RESID 66 (T): CA 58.670 58.670 59.444 -0.774 RESID 66 (T): CB 73.100 73.100 71.805 1.295 RESID 66 (T): H 8.900 8.900 8.335 0.565 RESID 67 (A): N 119.730 119.730 124.013 -4.283 RESID 67 (A): C 176.670 176.670 175.384 1.286 RESID 67 (A): CA 51.500 51.500 50.566 0.934 RESID 67 (A): CB 22.060 22.060 22.738 -0.678 RESID 67 (A): H 9.370 9.370 8.684 0.686 RESID 68 (G): N 104.240 104.240 106.306 -2.066 RESID 68 (G): CA 45.920 45.920 44.499 1.421 RESID 68 (G): H 8.900 8.900 8.068 0.832 RESID 69 (P): CA 61.040 61.040 60.862 0.178 RESID 69 (P): CB 32.690 32.690 32.778 -0.088 RESID 70 (A): N 120.220 120.220 126.593 -6.373 RESID 70 (A): C 175.590 175.590 175.948 -0.358 RESID 70 (A): CA 49.490 49.490 51.188 -1.698 RESID 70 (A): CB 20.980 20.980 20.419 0.561 RESID 70 (A): H 7.870 7.870 8.339 -0.469 RESID 71 (Y): N 126.080 126.080 122.936 3.144 RESID 71 (Y): C 174.090 174.090 174.841 -0.751 RESID 71 (Y): CA 56.120 56.120 56.944 -0.824 RESID 71 (Y): CB 41.920 41.920 42.794 -0.874 RESID 71 (Y): H 9.780 9.780 9.051 0.729 RESID 72 (R): N 131.410 131.410 121.653 9.757 RESID 72 (R): C 174.160 174.160 175.052 -0.892 RESID 72 (R): CA 56.020 56.020 55.202 0.818 RESID 72 (R): CB 29.620 29.620 29.943 -0.323 RESID 72 (R): H 8.770 8.770 8.765 0.005 RESID 73 (I): N 129.550 129.550 125.077 4.473 RESID 73 (I): C 175.730 175.730 176.124 -0.394 RESID 73 (I): CA 62.950 62.950 60.002 2.948 RESID 73 (I): CB 38.510 38.510 40.444 -1.934 RESID 73 (I): H 8.400 8.400 8.493 -0.093 RESID 74 (N): N 114.870 114.870 126.300 -11.430 RESID 74 (N): C 174.860 174.860 175.573 -0.713 RESID 74 (N): CA 51.830 51.830 55.489 -3.659 RESID 74 (N): CB 36.840 36.840 38.478 -1.638 RESID 74 (N): H 7.920 7.920 8.826 -0.906 RESID 75 (D): N 113.980 113.980 118.655 -4.675 RESID 75 (D): C 175.820 175.820 175.251 0.569 RESID 75 (D): CA 56.920 56.920 55.705 1.215 RESID 75 (D): CB 40.230 40.230 40.785 -0.555 RESID 75 (D): H 8.320 8.320 8.065 0.255 RESID 76 (W): N 113.600 113.600 116.310 -2.710 RESID 76 (W): C 176.310 176.310 175.162 1.148 RESID 76 (W): CA 55.410 55.410 56.143 -0.733 RESID 76 (W): CB 31.160 31.160 31.501 -0.341 RESID 76 (W): H 7.970 7.970 7.354 0.616 RESID 77 (A): N 125.520 125.520 119.997 5.523 RESID 77 (A): C 175.620 175.620 177.360 -1.740 RESID 77 (A): CA 52.070 52.070 52.043 0.027 RESID 77 (A): CB 21.140 21.140 20.310 0.830 RESID 77 (A): H 7.740 7.740 8.628 -0.888 RESID 78 (S): N 114.140 114.140 113.122 1.018 RESID 78 (S): C 170.060 170.060 172.526 -2.466 RESID 78 (S): CA 57.250 57.250 57.758 -0.508 RESID 78 (S): CB 65.320 65.320 65.327 -0.007 RESID 78 (S): H 8.100 8.100 7.688 0.412 RESID 79 (I): N 120.650 120.650 126.521 -5.871 RESID 79 (I): C 172.470 172.470 173.153 -0.683 RESID 79 (I): CA 58.450 58.450 59.968 -1.518 RESID 79 (I): CB 42.100 42.100 41.835 0.265 RESID 79 (I): H 8.960 8.960 8.507 0.453 RESID 80 (Y): N 120.580 120.580 126.029 -5.449 RESID 80 (Y): C 173.000 173.000 173.433 -0.433 RESID 80 (Y): CA 55.980 55.980 55.320 0.660 RESID 80 (Y): CB 41.030 41.030 41.446 -0.416 RESID 80 (Y): H 8.360 8.360 8.184 0.176 RESID 81 (G): N 106.140 106.140 107.883 -1.743 RESID 81 (G): C 170.920 170.920 171.730 -0.810 RESID 81 (G): CA 44.000 44.000 43.701 0.299 RESID 81 (G): H 8.050 8.050 8.405 -0.355 RESID 82 (V): N 111.380 111.380 122.946 -11.566 RESID 82 (V): C 174.370 174.370 173.464 0.906 RESID 82 (V): CA 58.180 58.180 59.972 -1.792 RESID 82 (V): CB 35.440 35.440 35.148 0.292 RESID 82 (V): H 8.490 8.490 8.296 0.194 RESID 83 (V): N 113.660 113.660 125.735 -12.075 RESID 83 (V): C 174.680 174.680 174.670 0.010 RESID 83 (V): CA 59.090 59.090 59.903 -0.813 RESID 83 (V): CB 36.020 36.020 35.269 0.751 RESID 83 (V): H 8.970 8.970 8.531 0.439 RESID 84 (G): N 108.310 108.310 112.294 -3.984 RESID 84 (G): C 171.440 171.440 172.017 -0.577 RESID 84 (G): CA 46.770 46.770 44.176 2.594 RESID 84 (G): H 8.480 8.480 8.612 -0.132 RESID 85 (V): N 122.520 122.520 119.388 3.132 RESID 85 (V): C 172.560 172.560 174.795 -2.235 RESID 85 (V): CA 59.170 59.170 60.204 -1.034 RESID 85 (V): CB 35.810 35.810 34.458 1.352 RESID 85 (V): H 8.920 8.920 8.165 0.755 RESID 86 (G): N 113.360 113.360 113.313 0.047 RESID 86 (G): C 172.210 172.210 172.281 -0.071 RESID 86 (G): CA 43.280 43.280 43.604 -0.324 RESID 86 (G): H 8.880 8.880 8.298 0.582 RESID 87 (Y): N 123.830 123.830 122.904 0.926 RESID 87 (Y): C 174.030 174.030 175.568 -1.538 RESID 87 (Y): CA 55.930 55.930 56.148 -0.218 RESID 87 (Y): CB 42.030 42.030 42.135 -0.104 RESID 87 (Y): H 9.310 9.310 8.861 0.449 RESID 88 (G): N 112.300 112.300 109.154 3.146 RESID 88 (G): C 170.620 170.620 172.115 -1.495 RESID 88 (G): CA 44.400 44.400 43.527 0.873 RESID 88 (G): H 8.000 8.000 8.968 -0.968 RESID 89 (K): N 122.410 122.410 122.882 -0.472 RESID 89 (K): CA 54.480 54.480 54.725 -0.245 RESID 89 (K): H 8.230 8.230 8.643 -0.413 RESID 90 (F): C 175.190 175.190 175.401 -0.211 RESID 90 (F): CA 55.030 55.030 57.389 -2.359 RESID 90 (F): CB 40.510 40.510 41.073 -0.563 RESID 91 (Q): N 122.380 122.380 121.536 0.844 RESID 91 (Q): CA 55.330 55.330 55.418 -0.088 RESID 91 (Q): CB 29.700 29.700 31.219 -1.519 RESID 91 (Q): H 8.370 8.370 8.610 -0.240 RESID 94 (E): N 175.780 175.780 116.373 59.407 RESID 94 (E): CA 57.030 57.030 58.157 -1.127 RESID 94 (E): CB 29.460 29.460 26.743 2.717 RESID 95 (Y): N 120.240 120.240 119.224 1.016 RESID 95 (Y): CA 55.290 55.290 60.236 -4.946 RESID 95 (Y): CB 37.730 37.730 37.424 0.306 RESID 95 (Y): H 7.830 7.830 8.071 -0.241 RESID 97 (T): CA 62.210 62.210 59.781 2.429 RESID 97 (T): H 174.320 174.320 7.355 166.965 RESID 98 (Y): N 122.540 122.540 122.935 -0.395 RESID 98 (Y): C 175.000 175.000 175.736 -0.736 RESID 98 (Y): CA 57.530 57.530 60.645 -3.115 RESID 98 (Y): CB 38.350 38.350 39.065 -0.715 RESID 98 (Y): H 8.040 8.040 8.664 -0.624 RESID 101 (D): CA 54.020 54.020 53.546 0.474 RESID 101 (D): CB 39.700 39.700 43.241 -3.541 RESID 101 (D): H 176.040 176.040 7.832 168.208 RESID 102 (T): N 117.650 117.650 117.679 -0.029 RESID 102 (T): C 173.840 173.840 173.751 0.089 RESID 102 (T): CA 61.590 61.590 61.584 0.006 RESID 102 (T): CB 69.970 69.970 71.664 -1.694 RESID 102 (T): H 8.520 8.520 8.126 0.394 RESID 103 (S): N 119.470 119.470 119.892 -0.422 RESID 103 (S): C 173.580 173.580 173.320 0.260 RESID 103 (S): CA 57.310 57.310 57.256 0.054 RESID 103 (S): H 8.240 8.240 8.558 -0.318 RESID 104 (D): N 122.250 122.250 122.371 -0.121 RESID 104 (D): C 173.100 173.100 174.250 -1.150 RESID 104 (D): CA 53.600 53.600 53.732 -0.132 RESID 104 (D): CB 44.060 44.060 42.518 1.542 RESID 104 (D): H 8.270 8.270 8.597 -0.327 RESID 105 (Y): N 116.040 116.040 116.885 -0.845 RESID 105 (Y): C 175.860 175.860 174.594 1.266 RESID 105 (Y): CA 55.550 55.550 56.014 -0.464 RESID 105 (Y): CB 41.630 41.630 41.519 0.111 RESID 105 (Y): H 8.560 8.560 8.116 0.444 RESID 106 (G): N 108.500 108.500 107.842 0.658 RESID 106 (G): C 172.030 172.030 171.554 0.476 RESID 106 (G): CA 44.490 44.490 43.955 0.535 RESID 106 (G): H 9.190 9.190 8.212 0.978 RESID 107 (F): N 121.420 121.420 119.109 2.311 RESID 107 (F): C 175.430 175.430 175.582 -0.152 RESID 107 (F): CA 57.540 57.540 56.873 0.666 RESID 107 (F): CB 40.200 40.200 41.601 -1.401 RESID 107 (F): H 8.860 8.860 8.544 0.316 RESID 108 (S): N 123.250 123.250 119.255 3.995 RESID 108 (S): C 171.430 171.430 173.164 -1.734 RESID 108 (S): CA 56.100 56.100 56.642 -0.542 RESID 108 (S): CB 65.720 65.720 66.070 -0.350 RESID 108 (S): H 8.110 8.110 8.883 -0.773 RESID 109 (Y): N 117.840 117.840 124.414 -6.574 RESID 109 (Y): C 173.560 173.560 173.880 -0.320 RESID 109 (Y): CA 55.320 55.320 56.835 -1.515 RESID 109 (Y): CB 39.560 39.560 42.590 -3.030 RESID 109 (Y): H 8.480 8.480 8.445 0.035 RESID 110 (G): N 106.400 106.400 111.212 -4.812 RESID 110 (G): C 171.350 171.350 171.106 0.244 RESID 110 (G): CA 46.160 46.160 43.998 2.162 RESID 110 (G): H 8.980 8.980 8.110 0.870 RESID 111 (A): N 119.140 119.140 120.556 -1.416 RESID 111 (A): C 174.640 174.640 174.749 -0.109 RESID 111 (A): CA 50.970 50.970 50.158 0.812 RESID 111 (A): CB 22.150 22.150 22.704 -0.554 RESID 111 (A): H 8.390 8.390 8.111 0.279 RESID 112 (G): N 106.070 106.070 106.125 -0.055 RESID 112 (G): C 169.770 169.770 170.913 -1.143 RESID 112 (G): CA 45.270 45.270 43.922 1.348 RESID 112 (G): H 7.820 7.820 7.131 0.689 RESID 113 (L): N 116.370 116.370 118.912 -2.542 RESID 113 (L): C 175.090 175.090 175.055 0.035 RESID 113 (L): CA 52.690 52.690 53.471 -0.781 RESID 113 (L): CB 46.560 46.560 46.185 0.375 RESID 113 (L): H 8.930 8.930 7.301 1.629 RESID 114 (Q): N 115.860 115.860 117.715 -1.855 RESID 114 (Q): C 176.910 176.910 174.706 2.204 RESID 114 (Q): CA 53.730 53.730 54.190 -0.460 RESID 114 (Q): CB 33.290 33.290 32.804 0.486 RESID 114 (Q): H 7.860 7.860 7.883 -0.023 RESID 115 (F): N 126.580 126.580 121.066 5.514 RESID 115 (F): C 175.740 175.740 173.872 1.868 RESID 115 (F): CA 55.200 55.200 56.586 -1.386 RESID 115 (F): CB 43.370 43.370 41.153 2.217 RESID 115 (F): H 9.750 9.750 8.672 1.078 RESID 116 (N): N 119.920 119.920 121.997 -2.077 RESID 116 (N): CA 51.200 51.200 50.996 0.204 RESID 116 (N): CB 40.650 40.650 39.611 1.040 RESID 116 (N): H 9.450 9.450 8.538 0.912 RESID 117 (P): CA 63.700 63.700 61.861 1.839 RESID 118 (M): N 110.530 110.530 119.567 -9.037 RESID 118 (M): C 176.130 176.130 176.452 -0.322 RESID 118 (M): CA 53.980 53.980 56.891 -2.911 RESID 118 (M): CB 36.310 36.310 33.033 3.277 RESID 118 (M): H 7.310 7.310 8.282 -0.972 RESID 119 (E): N 120.320 120.320 122.000 -1.680 RESID 119 (E): C 176.810 176.810 176.692 0.118 RESID 119 (E): CA 59.600 59.600 58.208 1.393 RESID 119 (E): CB 29.150 29.150 29.742 -0.592 RESID 119 (E): H 9.120 9.120 8.919 0.201 RESID 120 (N): N 112.490 112.490 118.238 -5.748 RESID 120 (N): C 174.080 174.080 176.120 -2.040 RESID 120 (N): CA 53.400 53.400 55.553 -2.153 RESID 120 (N): CB 38.830 38.830 37.788 1.042 RESID 120 (N): H 8.430 8.430 8.732 -0.302 RESID 121 (V): N 117.760 117.760 114.325 3.435 RESID 121 (V): C 174.750 174.750 175.483 -0.733 RESID 121 (V): CA 60.690 60.690 61.765 -1.075 RESID 121 (V): CB 34.900 34.900 29.657 5.244 RESID 121 (V): H 7.500 7.500 7.435 0.065 RESID 122 (A): N 127.190 127.190 123.674 3.516 RESID 122 (A): C 175.140 175.140 175.579 -0.439 RESID 122 (A): CA 49.390 49.390 50.722 -1.332 RESID 122 (A): CB 22.820 22.820 21.752 1.068 RESID 122 (A): H 8.230 8.230 7.402 0.828 RESID 123 (L): N 120.270 120.270 123.361 -3.091 RESID 123 (L): C 174.310 174.310 175.846 -1.536 RESID 123 (L): CA 53.660 53.660 53.508 0.152 RESID 123 (L): CB 44.510 44.510 45.165 -0.655 RESID 123 (L): H 8.910 8.910 8.381 0.529 RESID 124 (D): N 127.350 127.350 121.374 5.976 RESID 124 (D): C 171.830 171.830 174.745 -2.915 RESID 124 (D): CA 53.820 53.820 52.791 1.029 RESID 124 (D): CB 47.490 47.490 44.940 2.550 RESID 124 (D): H 8.580 8.580 8.460 0.120 RESID 125 (F): N 123.390 123.390 121.807 1.583 RESID 125 (F): C 174.130 174.130 173.021 1.109 RESID 125 (F): CA 55.660 55.660 55.216 0.444 RESID 125 (F): CB 42.700 42.700 42.510 0.190 RESID 125 (F): H 8.670 8.670 8.071 0.599 RESID 126 (S): N 118.680 118.680 116.502 2.178 RESID 126 (S): C 169.980 169.980 172.272 -2.292 RESID 126 (S): CA 58.120 58.120 56.651 1.469 RESID 126 (S): CB 66.950 66.950 66.178 0.772 RESID 126 (S): H 9.390 9.390 8.180 1.210 RESID 127 (Y): N 119.080 119.080 121.398 -2.318 RESID 127 (Y): C 174.390 174.390 174.662 -0.272 RESID 127 (Y): CA 55.440 55.440 56.328 -0.888 RESID 127 (Y): CB 43.100 43.100 42.051 1.049 RESID 127 (Y): H 8.610 8.610 8.523 0.087 RESID 128 (E): N 130.070 130.070 121.871 8.199 RESID 128 (E): C 172.590 172.590 174.190 -1.600 RESID 128 (E): CA 54.130 54.130 54.648 -0.518 RESID 128 (E): CB 33.500 33.500 34.119 -0.619 RESID 128 (E): H 8.510 8.510 8.881 -0.371 RESID 129 (Q): N 128.670 128.670 127.052 1.618 RESID 129 (Q): C 173.690 173.690 174.513 -0.823 RESID 129 (Q): CA 53.210 53.210 53.898 -0.688 RESID 129 (Q): CB 31.050 31.050 33.061 -2.011 RESID 129 (Q): H 9.330 9.330 8.922 0.408 RESID 130 (S): N 118.630 118.630 121.814 -3.184 RESID 130 (S): C 174.210 174.210 174.819 -0.609 RESID 130 (S): CA 56.450 56.450 56.853 -0.403 RESID 130 (S): CB 66.260 66.260 65.429 0.831 RESID 130 (S): H 8.580 8.580 8.258 0.322 RESID 131 (R): N 126.850 126.850 123.436 3.414 RESID 131 (R): C 174.740 174.740 175.972 -1.232 RESID 131 (R): CA 55.340 55.340 55.411 -0.071 RESID 131 (R): CB 30.910 30.910 31.011 -0.101 RESID 131 (R): H 7.690 7.690 8.557 -0.867 RESID 132 (I): N 129.470 129.470 124.981 4.489 RESID 132 (I): C 175.500 175.500 175.380 0.120 RESID 132 (I): CA 58.890 58.890 60.772 -1.882 RESID 132 (I): CB 38.320 38.320 38.263 0.057 RESID 132 (I): H 8.730 8.730 8.668 0.062 RESID 133 (R): N 127.220 127.220 129.379 -2.159 RESID 133 (R): CA 58.110 58.110 54.729 3.381 RESID 133 (R): CB 27.320 27.320 30.452 -3.132 RESID 133 (R): H 9.400 9.400 8.278 1.122 RESID 134 (S): C 173.290 173.290 173.775 -0.485 RESID 134 (S): CA 58.490 58.490 60.434 -1.944 RESID 134 (S): CB 62.860 62.860 63.160 -0.300 RESID 135 (V): N 124.810 124.810 122.573 2.237 RESID 135 (V): C 174.650 174.650 174.045 0.605 RESID 135 (V): CA 61.870 61.870 61.070 0.800 RESID 135 (V): CB 32.060 32.060 34.352 -2.292 RESID 135 (V): H 8.270 8.270 7.385 0.885 RESID 136 (D): N 127.750 127.750 125.054 2.696 RESID 136 (D): C 175.130 175.130 174.971 0.159 RESID 136 (D): CA 54.220 54.220 52.151 2.069 RESID 136 (D): CB 41.750 41.750 42.494 -0.744 RESID 136 (D): H 8.010 8.010 8.378 -0.368 RESID 137 (V): N 124.520 124.520 120.042 4.478 RESID 137 (V): C 174.690 174.690 175.684 -0.994 RESID 137 (V): CA 60.450 60.450 61.046 -0.596 RESID 137 (V): CB 32.800 32.800 33.358 -0.558 RESID 137 (V): H 8.720 8.720 7.844 0.876 RESID 138 (G): N 116.920 116.920 114.328 2.592 RESID 138 (G): C 172.930 172.930 172.766 0.164 RESID 138 (G): CA 44.480 44.480 44.477 0.003 RESID 138 (G): H 8.240 8.240 8.595 -0.355 RESID 139 (T): N 125.070 125.070 122.071 2.999 RESID 139 (T): C 171.920 171.920 173.054 -1.134 RESID 139 (T): CA 60.890 60.890 61.832 -0.942 RESID 139 (T): CB 70.290 70.290 72.127 -1.837 RESID 139 (T): H 8.710 8.710 8.561 0.149 RESID 140 (W): N 125.840 125.840 130.733 -4.893 RESID 140 (W): C 175.070 175.070 173.514 1.556 RESID 140 (W): CA 55.130 55.130 55.797 -0.667 RESID 140 (W): CB 32.100 32.100 32.599 -0.499 RESID 140 (W): H 8.330 8.330 8.687 -0.357 RESID 141 (I): N 123.240 123.240 127.626 -4.386 RESID 141 (I): C 174.870 174.870 172.515 2.355 RESID 141 (I): CA 60.390 60.390 58.477 1.913 RESID 141 (I): CB 40.630 40.630 42.172 -1.542 RESID 141 (I): H 8.980 8.980 8.074 0.906 RESID 142 (A): N 127.680 127.680 128.482 -0.802 RESID 142 (A): C 175.700 175.700 175.395 0.305 RESID 142 (A): CA 50.530 50.530 49.898 0.632 RESID 142 (A): CB 22.210 22.210 22.570 -0.360 RESID 142 (A): H 8.350 8.350 8.287 0.063 RESID 143 (G): N 109.030 109.030 108.649 0.381 RESID 143 (G): C 172.090 172.090 171.796 0.294 RESID 143 (G): CA 45.430 45.430 44.424 1.006 RESID 143 (G): H 9.520 9.520 8.363 1.157 RESID 144 (V): N 114.110 114.110 116.945 -2.835 RESID 144 (V): C 174.010 174.010 174.799 -0.789 RESID 144 (V): CA 58.270 58.270 58.488 -0.218 RESID 144 (V): CB 35.490 35.490 33.823 1.667 RESID 144 (V): H 8.750 8.750 8.476 0.274 RESID 145 (G): N 107.360 107.360 111.583 -4.223 RESID 145 (G): C 171.210 171.210 171.875 -0.665 RESID 145 (G): CA 46.770 46.770 45.080 1.690 RESID 145 (G): H 8.590 8.590 8.343 0.247 RESID 146 (Y): N 121.960 121.960 115.307 6.653 RESID 146 (Y): C 172.440 172.440 173.761 -1.321 RESID 146 (Y): CA 55.250 55.250 55.118 0.132 RESID 146 (Y): CB 44.270 44.270 41.288 2.982 RESID 146 (Y): H 8.370 8.370 7.747 0.623 RESID 147 (R): N 129.590 129.590 119.261 10.329 RESID 147 (R): C 173.850 173.850 175.317 -1.467 RESID 147 (R): CA 53.360 53.360 54.804 -1.444 RESID 147 (R): CB 32.420 32.420 33.385 -0.965 RESID 147 (R): H 7.690 7.690 8.560 -0.870 N HA C CA CB H RESID 3 (S): 5.664 ----- 0.196 -0.197 0.555 1.131 RESID 4 (T): -4.000 ----- 1.724 0.041 -0.881 0.681 RESID 5 (V): 3.720 ----- 0.061 -0.616 -0.648 0.905 RESID 6 (T): -6.229 ----- -0.177 -2.233 -0.784 0.843 RESID 7 (G): -4.768 ----- 0.290 0.691 ----- 0.194 RESID 8 (G): -3.141 ----- 1.701 0.937 ----- 1.453 RESID 9 (Y): 1.516 ----- -0.680 0.735 -1.770 0.131 RESID 10 (A): 1.897 ----- -0.743 -1.228 -0.613 -1.291 RESID 11 (Q): -1.814 ----- 0.626 0.327 -0.371 -0.385 RESID 12 (S): 5.856 ----- -1.170 1.100 -1.441 0.652 RESID 13 (D): -2.756 ----- -0.115 -1.228 0.344 0.913 RESID 14 (A): 0.829 ----- -0.709 -1.962 -0.801 0.260 RESID 15 (Q): 0.364 ----- 0.330 2.358 -2.063 -0.275 RESID 16 (G): 4.349 ----- 0.476 -0.288 ----- 0.341 RESID 17 (Q): 1.698 ----- 1.175 -2.474 5.477 -0.596 RESID 18 (M): 5.754 ----- 1.010 1.518 -0.604 0.661 RESID 19 (N): -2.040 ----- -0.457 0.042 -0.814 -0.499 RESID 20 (K): -3.051 ----- 0.763 -1.010 -0.953 -0.235 RESID 21 (M): 2.280 ----- 0.026 -0.133 -2.751 0.797 RESID 22 (G): 3.728 ----- 2.015 0.018 ----- 0.233 RESID 23 (G): 12.060 ----- 0.581 2.404 ----- 0.575 RESID 24 (F): -1.464 ----- -1.858 -0.531 0.485 1.499 RESID 25 (N): -4.193 ----- -1.243 -0.344 4.801 0.867 RESID 26 (L): 5.995 ----- -0.063 -0.457 1.524 1.036 RESID 27 (K): -3.957 ----- 0.240 1.053 0.301 0.380 RESID 28 (Y): -0.268 ----- -0.820 1.209 -0.444 -0.054 RESID 29 (R): 8.394 ----- -1.097 -1.212 -0.923 0.651 RESID 30 (Y): 5.093 ----- -0.746 0.078 1.095 0.446 RESID 31 (E): 4.409 ----- -1.713 -1.058 1.544 -0.181 RESID 32 (E): -2.196 ----- 1.948 -0.624 -1.839 0.662 RESID 33 (D): 1.016 ----- 0.344 2.097 -1.492 0.161 RESID 34 (N): -2.160 ----- -1.976 -1.857 -0.799 -0.127 RESID 35 (S): -0.564 ----- ----- -4.324 1.796 -0.800 RESID 36 (P): ----- ----- ----- 1.382 -1.062 ----- RESID 37 (L): -0.075 ----- -1.153 -0.591 1.051 -0.416 RESID 38 (G): 8.514 ----- -0.874 0.118 ----- 1.173 RESID 39 (V): -9.293 ----- -3.776 -2.552 2.626 0.036 RESID 40 (I): 3.821 ----- -2.564 0.620 2.571 0.904 RESID 41 (G): 2.489 ----- 0.125 -0.984 ----- 1.460 RESID 42 (S): 1.200 ----- -0.404 -0.053 -3.565 0.974 RESID 43 (F): 8.292 ----- -2.690 -0.597 -0.200 0.772 RESID 44 (T): 10.062 ----- -2.197 0.846 -1.451 -0.099 RESID 45 (Y): 5.253 ----- 0.051 0.471 0.300 0.034 RESID 46 (T): -2.694 ----- -1.736 -2.406 2.141 0.756 RESID 47 (E): -12.785 ----- ----- 0.051 -0.548 -0.852 RESID 49 (S): ----- ----- ----- 0.122 0.170 165.690 RESID 50 (R): -0.423 ----- 0.630 0.609 -1.525 0.234 RESID 51 (T): 2.924 ----- -0.137 1.397 ----- 0.080 RESID 52 (A): ----- ----- ----- -0.787 0.729 166.855 RESID 53 (S): -3.926 ----- 0.344 0.999 -3.170 -0.027 RESID 54 (S): -6.306 ----- -2.309 -1.235 -0.130 -0.689 RESID 55 (G): 1.940 ----- ----- -1.532 ----- 0.010 RESID 56 (D): ----- ----- ----- 0.948 -0.763 167.750 RESID 57 (Y): 0.579 ----- ----- -1.401 -2.872 -0.072 RESID 59 (K): ----- ----- ----- -0.133 0.873 ----- RESID 60 (N): 5.717 ----- 0.230 -1.180 0.762 0.016 RESID 61 (Q): 1.745 ----- -1.148 0.342 1.852 0.453 RESID 62 (Y): 6.841 ----- -1.551 1.225 -1.475 0.739 RESID 63 (Y): 5.321 ----- -1.384 -1.350 -1.221 -0.306 RESID 64 (G): -1.728 ----- 1.881 0.460 ----- -0.237 RESID 65 (I): 3.353 ----- -0.652 -0.094 -0.522 0.530 RESID 66 (T): -2.432 ----- -0.447 -0.774 1.295 0.565 RESID 67 (A): -4.283 ----- 1.286 0.934 -0.678 0.686 RESID 68 (G): -2.066 ----- ----- 1.421 ----- 0.832 RESID 69 (P): ----- ----- ----- 0.178 -0.088 ----- RESID 70 (A): -6.373 ----- -0.358 -1.698 0.561 -0.469 RESID 71 (Y): 3.144 ----- -0.751 -0.824 -0.874 0.729 RESID 72 (R): 9.757 ----- -0.892 0.818 -0.323 0.005 RESID 73 (I): 4.473 ----- -0.394 2.948 -1.934 -0.093 RESID 74 (N): -11.430 ----- -0.713 -3.659 -1.638 -0.906 RESID 75 (D): -4.675 ----- 0.569 1.215 -0.555 0.255 RESID 76 (W): -2.710 ----- 1.148 -0.733 -0.341 0.616 RESID 77 (A): 5.523 ----- -1.740 0.027 0.830 -0.888 RESID 78 (S): 1.018 ----- -2.466 -0.508 -0.007 0.412 RESID 79 (I): -5.871 ----- -0.683 -1.518 0.265 0.453 RESID 80 (Y): -5.449 ----- -0.433 0.660 -0.416 0.176 RESID 81 (G): -1.743 ----- -0.810 0.299 ----- -0.355 RESID 82 (V): -11.566 ----- 0.906 -1.792 0.292 0.194 RESID 83 (V): -12.075 ----- 0.010 -0.813 0.751 0.439 RESID 84 (G): -3.984 ----- -0.577 2.594 ----- -0.132 RESID 85 (V): 3.132 ----- -2.235 -1.034 1.352 0.755 RESID 86 (G): 0.047 ----- -0.071 -0.324 ----- 0.582 RESID 87 (Y): 0.926 ----- -1.538 -0.218 -0.104 0.449 RESID 88 (G): 3.146 ----- -1.495 0.873 ----- -0.968 RESID 89 (K): -0.472 ----- ----- -0.245 ----- -0.413 RESID 90 (F): ----- ----- -0.211 -2.359 -0.563 ----- RESID 91 (Q): 0.844 ----- ----- -0.088 -1.519 -0.240 RESID 94 (E): 59.407 ----- ----- -1.127 2.717 ----- RESID 95 (Y): 1.016 ----- ----- -4.946 0.306 -0.241 RESID 97 (T): ----- ----- ----- 2.429 ----- 166.965 RESID 98 (Y): -0.395 ----- -0.736 -3.115 -0.715 -0.624 RESID 101 (D): ----- ----- ----- 0.474 -3.541 168.208 RESID 102 (T): -0.029 ----- 0.089 0.006 -1.694 0.394 RESID 103 (S): -0.422 ----- 0.260 0.054 ----- -0.318 RESID 104 (D): -0.121 ----- -1.150 -0.132 1.542 -0.327 RESID 105 (Y): -0.845 ----- 1.266 -0.464 0.111 0.444 RESID 106 (G): 0.658 ----- 0.476 0.535 ----- 0.978 RESID 107 (F): 2.311 ----- -0.152 0.666 -1.401 0.316 RESID 108 (S): 3.995 ----- -1.734 -0.542 -0.350 -0.773 RESID 109 (Y): -6.574 ----- -0.320 -1.515 -3.030 0.035 RESID 110 (G): -4.812 ----- 0.244 2.162 ----- 0.870 RESID 111 (A): -1.416 ----- -0.109 0.812 -0.554 0.279 RESID 112 (G): -0.055 ----- -1.143 1.348 ----- 0.689 RESID 113 (L): -2.542 ----- 0.035 -0.781 0.375 1.629 RESID 114 (Q): -1.855 ----- 2.204 -0.460 0.486 -0.023 RESID 115 (F): 5.514 ----- 1.868 -1.386 2.217 1.078 RESID 116 (N): -2.077 ----- ----- 0.204 1.040 0.912 RESID 117 (P): ----- ----- ----- 1.839 ----- ----- RESID 118 (M): -9.037 ----- -0.322 -2.911 3.277 -0.972 RESID 119 (E): -1.680 ----- 0.118 1.393 -0.592 0.201 RESID 120 (N): -5.748 ----- -2.040 -2.153 1.042 -0.302 RESID 121 (V): 3.435 ----- -0.733 -1.075 5.244 0.065 RESID 122 (A): 3.516 ----- -0.439 -1.332 1.068 0.828 RESID 123 (L): -3.091 ----- -1.536 0.152 -0.655 0.529 RESID 124 (D): 5.976 ----- -2.915 1.029 2.550 0.120 RESID 125 (F): 1.583 ----- 1.109 0.444 0.190 0.599 RESID 126 (S): 2.178 ----- -2.292 1.469 0.772 1.210 RESID 127 (Y): -2.318 ----- -0.272 -0.888 1.049 0.087 RESID 128 (E): 8.199 ----- -1.600 -0.518 -0.619 -0.371 RESID 129 (Q): 1.618 ----- -0.823 -0.688 -2.011 0.408 RESID 130 (S): -3.184 ----- -0.609 -0.403 0.831 0.322 RESID 131 (R): 3.414 ----- -1.232 -0.071 -0.101 -0.867 RESID 132 (I): 4.489 ----- 0.120 -1.882 0.057 0.062 RESID 133 (R): -2.159 ----- ----- 3.381 -3.132 1.122 RESID 134 (S): ----- ----- -0.485 -1.944 -0.300 ----- RESID 135 (V): 2.237 ----- 0.605 0.800 -2.292 0.885 RESID 136 (D): 2.696 ----- 0.159 2.069 -0.744 -0.368 RESID 137 (V): 4.478 ----- -0.994 -0.596 -0.558 0.876 RESID 138 (G): 2.592 ----- 0.164 0.003 ----- -0.355 RESID 139 (T): 2.999 ----- -1.134 -0.942 -1.837 0.149 RESID 140 (W): -4.893 ----- 1.556 -0.667 -0.499 -0.357 RESID 141 (I): -4.386 ----- 2.355 1.913 -1.542 0.906 RESID 142 (A): -0.802 ----- 0.305 0.632 -0.360 0.063 RESID 143 (G): 0.381 ----- 0.294 1.006 ----- 1.157 RESID 144 (V): -2.835 ----- -0.789 -0.218 1.667 0.274 RESID 145 (G): -4.223 ----- -0.665 1.690 ----- 0.247 RESID 146 (Y): 6.653 ----- -1.321 0.132 2.982 0.623 RESID 147 (R): 10.329 ----- -1.467 -1.444 -0.965 -0.870 DATA CS_STAT_INFO N RMS: 7.064 ppm Count: 128 Average Difference: -0.754 +/- 7.051 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 119 Average Difference: 0.375 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 139 Average Difference: 0.176 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.648 ppm Count: 114 Average Difference: 0.068 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 32.527 ppm Count: 132 Average Difference: -6.565 +/- 31.979 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 114.192 0.088 RESID 2 (T): C 173.570 173.570 174.684 -1.114 RESID 2 (T): CA 61.040 61.040 64.925 -3.885 RESID 2 (T): CB 71.930 71.930 69.258 2.671 RESID 2 (T): H 8.490 8.490 8.303 0.187 RESID 3 (S): N 122.430 122.430 113.595 8.835 RESID 3 (S): C 172.590 172.590 172.606 -0.016 RESID 3 (S): CA 56.760 56.760 57.088 -0.328 RESID 3 (S): CB 65.480 65.480 65.262 0.218 RESID 3 (S): H 9.000 9.000 7.658 1.342 RESID 4 (T): N 117.240 117.240 123.202 -5.962 RESID 4 (T): C 174.640 174.640 172.602 2.038 RESID 4 (T): CA 61.390 61.390 61.277 0.113 RESID 4 (T): CB 70.680 70.680 71.480 -0.800 RESID 4 (T): H 8.610 8.610 7.938 0.672 RESID 5 (V): N 129.440 129.440 126.474 2.966 RESID 5 (V): C 174.770 174.770 174.740 0.030 RESID 5 (V): CA 59.760 59.760 60.875 -1.115 RESID 5 (V): CB 33.490 33.490 33.249 0.241 RESID 5 (V): H 8.750 8.750 7.864 0.886 RESID 6 (T): N 116.430 116.430 123.464 -7.034 RESID 6 (T): C 172.930 172.930 173.379 -0.449 RESID 6 (T): CA 58.590 58.590 61.165 -2.575 RESID 6 (T): CB 70.930 70.930 72.132 -1.202 RESID 6 (T): H 8.890 8.890 8.098 0.792 RESID 7 (G): N 105.590 105.590 111.144 -5.554 RESID 7 (G): C 172.430 172.430 172.002 0.428 RESID 7 (G): CA 44.320 44.320 43.551 0.769 RESID 7 (G): H 8.760 8.760 8.332 0.428 RESID 8 (G): N 106.530 106.530 109.455 -2.925 RESID 8 (G): C 173.030 173.030 171.837 1.193 RESID 8 (G): CA 45.930 45.930 44.354 1.576 RESID 8 (G): H 9.100 9.100 7.975 1.125 RESID 9 (Y): N 121.730 121.730 118.600 3.130 RESID 9 (Y): C 172.390 172.390 174.167 -1.777 RESID 9 (Y): CA 56.840 56.840 56.069 0.771 RESID 9 (Y): CB 41.080 41.080 42.571 -1.491 RESID 9 (Y): H 8.410 8.410 8.311 0.099 RESID 10 (A): N 128.460 128.460 122.231 6.229 RESID 10 (A): C 174.020 174.020 175.646 -1.626 RESID 10 (A): CA 48.210 48.210 49.845 -1.635 RESID 10 (A): CB 22.220 22.220 22.805 -0.585 RESID 10 (A): H 6.910 6.910 8.904 -1.994 RESID 11 (Q): N 118.830 118.830 120.876 -2.046 RESID 11 (Q): C 175.650 175.650 175.364 0.286 RESID 11 (Q): CA 53.830 53.830 54.304 -0.474 RESID 11 (Q): CB 32.060 32.060 32.867 -0.807 RESID 11 (Q): H 8.100 8.100 8.305 -0.205 RESID 12 (S): N 124.200 124.200 119.556 4.644 RESID 12 (S): C 172.710 172.710 173.162 -0.452 RESID 12 (S): CA 57.190 57.190 57.260 -0.070 RESID 12 (S): CB 64.180 64.180 65.334 -1.154 RESID 12 (S): H 9.160 9.160 8.572 0.588 RESID 13 (D): N 124.950 124.950 125.466 -0.516 RESID 13 (D): C 174.860 174.860 174.535 0.325 RESID 13 (D): CA 52.960 52.960 53.744 -0.784 RESID 13 (D): CB 42.920 42.920 43.148 -0.228 RESID 13 (D): H 9.070 9.070 8.243 0.827 RESID 14 (A): N 128.730 128.730 128.036 0.694 RESID 14 (A): C 176.230 176.230 177.035 -0.805 RESID 14 (A): CA 49.810 49.810 51.197 -1.387 RESID 14 (A): CB 19.500 19.500 21.251 -1.751 RESID 14 (A): H 8.560 8.560 8.370 0.190 RESID 15 (Q): N 122.750 122.750 122.368 0.382 RESID 15 (Q): C 176.660 176.660 176.735 -0.075 RESID 15 (Q): CA 57.120 57.120 54.519 2.601 RESID 15 (Q): CB 28.160 28.160 30.723 -2.563 RESID 15 (Q): H 8.340 8.340 8.657 -0.317 RESID 16 (G): N 112.800 112.800 109.801 2.999 RESID 16 (G): C 174.400 174.400 174.184 0.216 RESID 16 (G): CA 45.180 45.180 46.308 -1.128 RESID 16 (G): H 8.650 8.650 8.612 0.038 RESID 17 (Q): N 119.300 119.300 123.143 -3.843 RESID 17 (Q): C 175.720 175.720 175.084 0.636 RESID 17 (Q): CA 54.600 54.600 55.842 -1.242 RESID 17 (Q): CB 32.800 32.800 29.361 3.438 RESID 17 (Q): H 8.080 8.080 8.684 -0.604 RESID 18 (M): N 120.170 120.170 119.441 0.729 RESID 18 (M): C 175.400 175.400 174.404 0.996 RESID 18 (M): CA 55.980 55.980 54.520 1.460 RESID 18 (M): CB 35.590 35.590 35.324 0.266 RESID 18 (M): H 8.370 8.370 7.861 0.509 RESID 19 (N): N 117.900 117.900 118.458 -0.558 RESID 19 (N): C 174.400 174.400 174.649 -0.249 RESID 19 (N): CA 52.300 52.300 52.472 -0.172 RESID 19 (N): CB 39.400 39.400 39.061 0.339 RESID 19 (N): H 7.990 7.990 8.398 -0.408 RESID 20 (K): N 120.800 120.800 118.630 2.170 RESID 20 (K): C 176.410 176.410 176.125 0.285 RESID 20 (K): CA 55.700 55.700 56.107 -0.407 RESID 20 (K): CB 31.900 31.900 32.941 -1.041 RESID 20 (K): H 8.340 8.340 8.324 0.016 RESID 21 (M): N 120.500 120.500 117.357 3.143 RESID 21 (M): C 175.270 175.270 175.280 -0.010 RESID 21 (M): CA 54.800 54.800 54.705 0.095 RESID 21 (M): CB 34.730 34.730 37.513 -2.783 RESID 21 (M): H 8.580 8.580 7.884 0.696 RESID 22 (G): N 111.280 111.280 108.098 3.182 RESID 22 (G): C 174.030 174.030 172.342 1.688 RESID 22 (G): CA 43.810 43.810 43.992 -0.182 RESID 22 (G): H 8.430 8.430 8.338 0.092 RESID 23 (G): N 120.170 120.170 110.287 9.883 RESID 23 (G): C 171.850 171.850 171.931 -0.081 RESID 23 (G): CA 46.150 46.150 43.631 2.519 RESID 23 (G): H 8.180 8.180 8.180 0.000 RESID 24 (F): N 121.370 121.370 120.589 0.781 RESID 24 (F): C 171.570 171.570 174.569 -2.999 RESID 24 (F): CA 54.730 54.730 56.117 -1.387 RESID 24 (F): CB 43.510 43.510 42.795 0.714 RESID 24 (F): H 9.230 9.230 8.629 0.601 RESID 25 (N): N 118.950 118.950 119.191 -0.241 RESID 25 (N): C 172.080 172.080 173.427 -1.347 RESID 25 (N): CA 50.870 50.870 52.166 -1.296 RESID 25 (N): CB 46.450 46.450 42.702 3.748 RESID 25 (N): H 8.520 8.520 8.729 -0.209 RESID 26 (L): N 126.150 126.150 122.537 3.613 RESID 26 (L): C 175.620 175.620 175.002 0.618 RESID 26 (L): CA 53.490 53.490 53.216 0.274 RESID 26 (L): CB 46.630 46.630 45.531 1.099 RESID 26 (L): H 9.340 9.340 8.280 1.060 RESID 27 (K): N 117.980 117.980 124.058 -6.078 RESID 27 (K): C 175.120 175.120 175.155 -0.035 RESID 27 (K): CA 55.190 55.190 54.370 0.820 RESID 27 (K): CB 36.570 36.570 36.032 0.538 RESID 27 (K): H 8.850 8.850 8.240 0.610 RESID 28 (Y): N 120.820 120.820 120.583 0.237 RESID 28 (Y): C 172.480 172.480 174.887 -2.407 RESID 28 (Y): CA 56.280 56.280 56.022 0.258 RESID 28 (Y): CB 41.900 41.900 42.353 -0.453 RESID 28 (Y): H 8.430 8.430 8.631 -0.201 RESID 29 (R): N 129.660 129.660 121.595 8.065 RESID 29 (R): C 172.780 172.780 173.939 -1.159 RESID 29 (R): CA 53.000 53.000 53.857 -0.857 RESID 29 (R): CB 34.010 34.010 34.878 -0.868 RESID 29 (R): H 8.670 8.670 8.011 0.659 RESID 30 (Y): N 127.210 127.210 121.975 5.235 RESID 30 (Y): C 175.000 175.000 175.540 -0.540 RESID 30 (Y): CA 56.830 56.830 56.096 0.734 RESID 30 (Y): CB 42.140 42.140 41.485 0.655 RESID 30 (Y): H 8.930 8.930 8.328 0.602 RESID 31 (E): N 128.090 128.090 123.418 4.672 RESID 31 (E): C 174.250 174.250 176.071 -1.821 RESID 31 (E): CA 54.630 54.630 56.217 -1.587 RESID 31 (E): CB 32.490 32.490 30.592 1.898 RESID 31 (E): H 8.170 8.170 8.721 -0.551 RESID 32 (E): N 122.610 122.610 124.757 -2.147 RESID 32 (E): C 176.920 176.920 175.535 1.385 RESID 32 (E): CA 54.570 54.570 55.116 -0.546 RESID 32 (E): CB 30.770 30.770 32.957 -2.187 RESID 32 (E): H 9.120 9.120 8.558 0.562 RESID 33 (D): N 121.920 121.920 121.298 0.622 RESID 33 (D): C 176.990 176.990 176.640 0.350 RESID 33 (D): CA 55.870 55.870 53.708 2.162 RESID 33 (D): CB 40.270 40.270 41.941 -1.671 RESID 33 (D): H 8.600 8.600 8.435 0.165 RESID 34 (N): N 115.300 115.300 117.928 -2.628 RESID 34 (N): C 174.280 174.280 176.275 -1.995 RESID 34 (N): CA 53.360 53.360 55.494 -2.134 RESID 34 (N): CB 37.950 37.950 38.467 -0.516 RESID 34 (N): H 8.420 8.420 8.541 -0.121 RESID 35 (S): N 112.970 112.970 113.341 -0.371 RESID 35 (S): CA 54.260 54.260 58.416 -4.156 RESID 35 (S): CB 64.920 64.920 63.275 1.645 RESID 35 (S): H 7.270 7.270 8.040 -0.770 RESID 36 (P): CA 63.360 63.360 61.938 1.422 RESID 36 (P): CB 31.470 31.470 32.865 -1.395 RESID 37 (L): N 123.000 123.000 122.419 0.581 RESID 37 (L): C 176.300 176.300 177.428 -1.128 RESID 37 (L): CA 53.840 53.840 54.339 -0.499 RESID 37 (L): CB 43.690 43.690 42.715 0.975 RESID 37 (L): H 7.910 7.910 8.296 -0.386 RESID 38 (G): N 117.320 117.320 108.130 9.190 RESID 38 (G): C 172.340 172.340 173.582 -1.242 RESID 38 (G): CA 44.430 44.430 44.524 -0.094 RESID 38 (G): H 9.110 9.110 8.088 1.022 RESID 39 (V): N 116.550 116.550 125.496 -8.946 RESID 39 (V): C 171.720 171.720 175.194 -3.474 RESID 39 (V): CA 59.000 59.000 62.019 -3.019 RESID 39 (V): CB 35.610 35.610 32.446 3.164 RESID 39 (V): H 7.980 7.980 7.831 0.149 RESID 40 (I): N 125.640 125.640 127.277 -1.637 RESID 40 (I): C 171.600 171.600 174.997 -3.397 RESID 40 (I): CA 58.540 58.540 59.601 -1.061 RESID 40 (I): CB 44.130 44.130 41.234 2.896 RESID 40 (I): H 9.160 9.160 8.536 0.624 RESID 41 (G): N 111.830 111.830 112.690 -0.860 RESID 41 (G): C 172.000 172.000 171.972 0.028 RESID 41 (G): CA 43.150 43.150 44.061 -0.911 RESID 41 (G): H 8.930 8.930 8.550 0.380 RESID 42 (S): N 116.940 116.940 117.237 -0.297 RESID 42 (S): C 172.100 172.100 172.845 -0.745 RESID 42 (S): CA 56.220 56.220 56.328 -0.108 RESID 42 (S): CB 62.920 62.920 66.680 -3.760 RESID 42 (S): H 9.190 9.190 8.261 0.929 RESID 43 (F): N 129.230 129.230 120.094 9.136 RESID 43 (F): C 172.920 172.920 175.653 -2.733 RESID 43 (F): CA 55.960 55.960 56.294 -0.334 RESID 43 (F): CB 42.430 42.430 42.514 -0.084 RESID 43 (F): H 9.300 9.300 8.434 0.866 RESID 44 (T): N 126.530 126.530 118.598 7.932 RESID 44 (T): C 171.340 171.340 173.134 -1.794 RESID 44 (T): CA 60.410 60.410 61.231 -0.821 RESID 44 (T): CB 70.220 70.220 71.429 -1.209 RESID 44 (T): H 8.820 8.820 8.503 0.317 RESID 45 (Y): N 125.840 125.840 124.815 1.025 RESID 45 (Y): C 174.000 174.000 175.558 -1.558 RESID 45 (Y): CA 55.670 55.670 55.835 -0.165 RESID 45 (Y): CB 41.000 41.000 42.135 -1.135 RESID 45 (Y): H 8.210 8.210 8.744 -0.534 RESID 46 (T): N 117.670 117.670 114.655 3.015 RESID 46 (T): C 171.910 171.910 174.439 -2.529 RESID 46 (T): CA 58.720 58.720 60.094 -1.374 RESID 46 (T): CB 71.710 71.710 71.167 0.543 RESID 46 (T): H 8.550 8.550 8.348 0.202 RESID 47 (E): N 112.160 112.160 123.784 -11.624 RESID 47 (E): CA 54.580 54.580 55.275 -0.695 RESID 47 (E): CB 32.670 32.670 35.098 -2.428 RESID 47 (E): H 8.170 8.170 8.933 -0.763 RESID 49 (S): CA 58.210 58.210 57.831 0.379 RESID 49 (S): CB 64.070 64.070 63.398 0.672 RESID 49 (S): H 174.130 174.130 8.676 165.454 RESID 50 (R): N 124.000 124.000 125.464 -1.464 RESID 50 (R): C 176.270 176.270 175.862 0.408 RESID 50 (R): CA 55.960 55.960 54.464 1.496 RESID 50 (R): CB 30.980 30.980 30.710 0.270 RESID 50 (R): H 8.600 8.600 8.669 -0.069 RESID 51 (T): N 115.720 115.720 112.552 3.168 RESID 51 (T): C 174.400 174.400 174.534 -0.134 RESID 51 (T): CA 61.820 61.820 61.837 -0.017 RESID 51 (T): H 8.240 8.240 8.035 0.205 RESID 52 (A): CA 52.000 52.000 52.577 -0.577 RESID 52 (A): CB 18.800 18.800 18.661 0.139 RESID 52 (A): H 175.230 175.230 8.530 166.700 RESID 53 (S): N 113.990 113.990 119.705 -5.715 RESID 53 (S): C 175.360 175.360 173.846 1.514 RESID 53 (S): CA 58.350 58.350 57.539 0.811 RESID 53 (S): CB 62.930 62.930 65.065 -2.135 RESID 53 (S): H 8.000 8.000 8.281 -0.281 RESID 54 (S): N 113.510 113.510 117.033 -3.523 RESID 54 (S): C 173.880 173.880 175.732 -1.852 RESID 54 (S): CA 58.500 58.500 59.733 -1.233 RESID 54 (S): CB 62.960 62.960 63.143 -0.183 RESID 54 (S): H 8.050 8.050 8.599 -0.549 RESID 55 (G): N 112.640 112.640 108.979 3.661 RESID 55 (G): CA 44.200 44.200 45.070 -0.870 RESID 55 (G): H 8.140 8.140 7.925 0.215 RESID 56 (D): CA 54.100 54.100 55.082 -0.982 RESID 56 (D): CB 41.000 41.000 38.709 2.291 RESID 56 (D): H 175.600 175.600 7.608 167.992 RESID 57 (Y): N 121.140 121.140 122.435 -1.295 RESID 57 (Y): CA 57.280 57.280 60.287 -3.007 RESID 57 (Y): CB 38.400 38.400 38.919 -0.519 RESID 57 (Y): H 8.150 8.150 8.586 -0.436 RESID 59 (K): CA 55.410 55.410 58.724 -3.314 RESID 59 (K): CB 34.220 34.220 32.854 1.366 RESID 60 (N): N 122.740 122.740 116.107 6.633 RESID 60 (N): C 175.260 175.260 173.515 1.745 RESID 60 (N): CA 52.200 52.200 51.720 0.480 RESID 60 (N): CB 40.230 40.230 39.410 0.820 RESID 60 (N): H 8.360 8.360 7.821 0.539 RESID 61 (Q): N 120.450 120.450 123.465 -3.015 RESID 61 (Q): C 172.500 172.500 174.197 -1.697 RESID 61 (Q): CA 54.740 54.740 54.145 0.596 RESID 61 (Q): CB 34.840 34.840 33.213 1.627 RESID 61 (Q): H 8.530 8.530 7.769 0.761 RESID 62 (Y): N 123.620 123.620 120.021 3.599 RESID 62 (Y): C 171.430 171.430 174.913 -3.483 RESID 62 (Y): CA 56.840 56.840 55.798 1.042 RESID 62 (Y): CB 39.930 39.930 41.846 -1.916 RESID 62 (Y): H 8.610 8.610 8.228 0.382 RESID 63 (Y): N 123.920 123.920 120.998 2.922 RESID 63 (Y): C 174.280 174.280 175.361 -1.081 RESID 63 (Y): CA 54.580 54.580 56.318 -1.738 RESID 63 (Y): CB 41.320 41.320 40.905 0.415 RESID 63 (Y): H 8.400 8.400 8.813 -0.413 RESID 64 (G): N 107.510 107.510 110.630 -3.120 RESID 64 (G): C 174.090 174.090 172.217 1.873 RESID 64 (G): CA 44.570 44.570 43.938 0.632 RESID 64 (G): H 8.760 8.760 8.697 0.063 RESID 65 (I): N 128.470 128.470 126.011 2.459 RESID 65 (I): C 174.350 174.350 174.999 -0.649 RESID 65 (I): CA 59.960 59.960 60.073 -0.113 RESID 65 (I): CB 39.740 39.740 40.121 -0.381 RESID 65 (I): H 8.900 8.900 8.270 0.630 RESID 66 (T): N 115.890 115.890 118.658 -2.768 RESID 66 (T): C 172.600 172.600 173.048 -0.448 RESID 66 (T): CA 58.670 58.670 59.430 -0.760 RESID 66 (T): CB 73.100 73.100 71.907 1.193 RESID 66 (T): H 8.900 8.900 8.409 0.491 RESID 67 (A): N 119.730 119.730 123.144 -3.414 RESID 67 (A): C 176.670 176.670 175.439 1.231 RESID 67 (A): CA 51.500 51.500 50.498 1.002 RESID 67 (A): CB 22.060 22.060 22.818 -0.758 RESID 67 (A): H 9.370 9.370 8.725 0.645 RESID 68 (G): N 104.240 104.240 106.572 -2.332 RESID 68 (G): CA 45.920 45.920 43.968 1.952 RESID 68 (G): H 8.900 8.900 8.213 0.687 RESID 69 (P): CA 61.040 61.040 61.058 -0.018 RESID 69 (P): CB 32.690 32.690 32.696 -0.006 RESID 70 (A): N 120.220 120.220 127.030 -6.810 RESID 70 (A): C 175.590 175.590 176.034 -0.444 RESID 70 (A): CA 49.490 49.490 51.081 -1.591 RESID 70 (A): CB 20.980 20.980 20.708 0.272 RESID 70 (A): H 7.870 7.870 8.455 -0.585 RESID 71 (Y): N 126.080 126.080 122.055 4.025 RESID 71 (Y): C 174.090 174.090 175.283 -1.193 RESID 71 (Y): CA 56.120 56.120 57.083 -0.963 RESID 71 (Y): CB 41.920 41.920 42.010 -0.090 RESID 71 (Y): H 9.780 9.780 9.109 0.671 RESID 72 (R): N 131.410 131.410 125.718 5.692 RESID 72 (R): C 174.160 174.160 174.859 -0.699 RESID 72 (R): CA 56.020 56.020 55.516 0.504 RESID 72 (R): CB 29.620 29.620 30.779 -1.159 RESID 72 (R): H 8.770 8.770 8.767 0.003 RESID 73 (I): N 129.550 129.550 127.313 2.237 RESID 73 (I): C 175.730 175.730 176.036 -0.306 RESID 73 (I): CA 62.950 62.950 60.601 2.349 RESID 73 (I): CB 38.510 38.510 39.142 -0.632 RESID 73 (I): H 8.400 8.400 7.841 0.559 RESID 74 (N): N 114.870 114.870 124.848 -9.978 RESID 74 (N): C 174.860 174.860 175.051 -0.191 RESID 74 (N): CA 51.830 51.830 54.827 -2.997 RESID 74 (N): CB 36.840 36.840 38.605 -1.765 RESID 74 (N): H 7.920 7.920 8.638 -0.718 RESID 75 (D): N 113.980 113.980 118.526 -4.546 RESID 75 (D): C 175.820 175.820 176.876 -1.056 RESID 75 (D): CA 56.920 56.920 53.552 3.368 RESID 75 (D): CB 40.230 40.230 41.516 -1.286 RESID 75 (D): H 8.320 8.320 7.720 0.600 RESID 76 (W): N 113.600 113.600 121.540 -7.940 RESID 76 (W): C 176.310 176.310 175.501 0.809 RESID 76 (W): CA 55.410 55.410 56.855 -1.445 RESID 76 (W): CB 31.160 31.160 28.623 2.537 RESID 76 (W): H 7.970 7.970 8.399 -0.429 RESID 77 (A): N 125.520 125.520 121.402 4.118 RESID 77 (A): C 175.620 175.620 177.035 -1.415 RESID 77 (A): CA 52.070 52.070 50.999 1.071 RESID 77 (A): CB 21.140 21.140 19.761 1.379 RESID 77 (A): H 7.740 7.740 7.460 0.280 RESID 78 (S): N 114.140 114.140 115.966 -1.826 RESID 78 (S): C 170.060 170.060 173.821 -3.761 RESID 78 (S): CA 57.250 57.250 59.933 -2.683 RESID 78 (S): CB 65.320 65.320 64.080 1.240 RESID 78 (S): H 8.100 8.100 7.341 0.759 RESID 79 (I): N 120.650 120.650 117.299 3.351 RESID 79 (I): C 172.470 172.470 174.389 -1.919 RESID 79 (I): CA 58.450 58.450 59.215 -0.765 RESID 79 (I): CB 42.100 42.100 42.024 0.076 RESID 79 (I): H 8.960 8.960 8.183 0.777 RESID 80 (Y): N 120.580 120.580 121.112 -0.532 RESID 80 (Y): C 173.000 173.000 173.839 -0.839 RESID 80 (Y): CA 55.980 55.980 55.535 0.445 RESID 80 (Y): CB 41.030 41.030 41.146 -0.116 RESID 80 (Y): H 8.360 8.360 8.515 -0.155 RESID 81 (G): N 106.140 106.140 107.738 -1.598 RESID 81 (G): C 170.920 170.920 172.223 -1.303 RESID 81 (G): CA 44.000 44.000 43.897 0.103 RESID 81 (G): H 8.050 8.050 8.298 -0.248 RESID 82 (V): N 111.380 111.380 122.871 -11.491 RESID 82 (V): C 174.370 174.370 173.910 0.460 RESID 82 (V): CA 58.180 58.180 60.941 -2.761 RESID 82 (V): CB 35.440 35.440 35.823 -0.383 RESID 82 (V): H 8.490 8.490 8.590 -0.100 RESID 83 (V): N 113.660 113.660 125.626 -11.966 RESID 83 (V): C 174.680 174.680 173.874 0.806 RESID 83 (V): CA 59.090 59.090 59.329 -0.239 RESID 83 (V): CB 36.020 36.020 35.913 0.108 RESID 83 (V): H 8.970 8.970 8.562 0.408 RESID 84 (G): N 108.310 108.310 114.034 -5.724 RESID 84 (G): C 171.440 171.440 171.703 -0.263 RESID 84 (G): CA 46.770 46.770 44.336 2.434 RESID 84 (G): H 8.480 8.480 8.384 0.096 RESID 85 (V): N 122.520 122.520 119.332 3.188 RESID 85 (V): C 172.560 172.560 175.039 -2.479 RESID 85 (V): CA 59.170 59.170 60.820 -1.650 RESID 85 (V): CB 35.810 35.810 33.896 1.914 RESID 85 (V): H 8.920 8.920 7.985 0.935 RESID 86 (G): N 113.360 113.360 113.826 -0.466 RESID 86 (G): C 172.210 172.210 172.232 -0.022 RESID 86 (G): CA 43.280 43.280 43.591 -0.311 RESID 86 (G): H 8.880 8.880 8.283 0.597 RESID 87 (Y): N 123.830 123.830 122.733 1.097 RESID 87 (Y): C 174.030 174.030 175.417 -1.387 RESID 87 (Y): CA 55.930 55.930 56.020 -0.090 RESID 87 (Y): CB 42.030 42.030 41.713 0.317 RESID 87 (Y): H 9.310 9.310 8.848 0.462 RESID 88 (G): N 112.300 112.300 110.164 2.136 RESID 88 (G): C 170.620 170.620 172.014 -1.394 RESID 88 (G): CA 44.400 44.400 43.281 1.119 RESID 88 (G): H 8.000 8.000 8.900 -0.900 RESID 89 (K): N 122.410 122.410 123.906 -1.496 RESID 89 (K): CA 54.480 54.480 54.968 -0.488 RESID 89 (K): H 8.230 8.230 7.985 0.245 RESID 90 (F): C 175.190 175.190 176.160 -0.970 RESID 90 (F): CA 55.030 55.030 56.775 -1.745 RESID 90 (F): CB 40.510 40.510 41.482 -0.972 RESID 91 (Q): N 122.380 122.380 123.689 -1.309 RESID 91 (Q): CA 55.330 55.330 55.568 -0.238 RESID 91 (Q): CB 29.700 29.700 30.748 -1.048 RESID 91 (Q): H 8.370 8.370 8.189 0.181 RESID 94 (E): N 175.780 175.780 122.330 53.450 RESID 94 (E): CA 57.030 57.030 57.171 -0.141 RESID 94 (E): CB 29.460 29.460 29.090 0.370 RESID 95 (Y): N 120.240 120.240 122.827 -2.587 RESID 95 (Y): CA 55.290 55.290 56.068 -0.778 RESID 95 (Y): CB 37.730 37.730 40.129 -2.399 RESID 95 (Y): H 7.830 7.830 7.865 -0.035 RESID 97 (T): CA 62.210 62.210 63.321 -1.111 RESID 97 (T): H 174.320 174.320 8.229 166.091 RESID 98 (Y): N 122.540 122.540 125.748 -3.208 RESID 98 (Y): C 175.000 175.000 174.198 0.802 RESID 98 (Y): CA 57.530 57.530 57.425 0.105 RESID 98 (Y): CB 38.350 38.350 41.494 -3.144 RESID 98 (Y): H 8.040 8.040 8.370 -0.330 RESID 101 (D): CA 54.020 54.020 56.122 -2.102 RESID 101 (D): CB 39.700 39.700 40.858 -1.158 RESID 101 (D): H 176.040 176.040 8.937 167.103 RESID 102 (T): N 117.650 117.650 108.825 8.825 RESID 102 (T): C 173.840 173.840 174.602 -0.762 RESID 102 (T): CA 61.590 61.590 62.729 -1.139 RESID 102 (T): CB 69.970 69.970 68.365 1.605 RESID 102 (T): H 8.520 8.520 8.021 0.499 RESID 103 (S): N 119.470 119.470 118.984 0.486 RESID 103 (S): C 173.580 173.580 174.156 -0.576 RESID 103 (S): CA 57.310 57.310 59.118 -1.808 RESID 103 (S): H 8.240 8.240 8.505 -0.265 RESID 104 (D): N 122.250 122.250 125.449 -3.199 RESID 104 (D): C 173.100 173.100 174.286 -1.186 RESID 104 (D): CA 53.600 53.600 53.456 0.144 RESID 104 (D): CB 44.060 44.060 42.536 1.524 RESID 104 (D): H 8.270 8.270 8.200 0.070 RESID 105 (Y): N 116.040 116.040 118.514 -2.474 RESID 105 (Y): C 175.860 175.860 175.072 0.788 RESID 105 (Y): CA 55.550 55.550 55.321 0.229 RESID 105 (Y): CB 41.630 41.630 40.575 1.055 RESID 105 (Y): H 8.560 8.560 8.306 0.254 RESID 106 (G): N 108.500 108.500 108.412 0.088 RESID 106 (G): C 172.030 172.030 171.333 0.697 RESID 106 (G): CA 44.490 44.490 43.959 0.531 RESID 106 (G): H 9.190 9.190 8.193 0.997 RESID 107 (F): N 121.420 121.420 118.314 3.106 RESID 107 (F): C 175.430 175.430 174.976 0.454 RESID 107 (F): CA 57.540 57.540 56.847 0.693 RESID 107 (F): CB 40.200 40.200 41.377 -1.177 RESID 107 (F): H 8.860 8.860 8.466 0.394 RESID 108 (S): N 123.250 123.250 117.595 5.655 RESID 108 (S): C 171.430 171.430 172.896 -1.466 RESID 108 (S): CA 56.100 56.100 56.251 -0.151 RESID 108 (S): CB 65.720 65.720 65.190 0.530 RESID 108 (S): H 8.110 8.110 8.259 -0.149 RESID 109 (Y): N 117.840 117.840 124.703 -6.863 RESID 109 (Y): C 173.560 173.560 175.180 -1.620 RESID 109 (Y): CA 55.320 55.320 55.913 -0.593 RESID 109 (Y): CB 39.560 39.560 43.005 -3.445 RESID 109 (Y): H 8.480 8.480 8.366 0.114 RESID 110 (G): N 106.400 106.400 107.445 -1.045 RESID 110 (G): C 171.350 171.350 171.529 -0.179 RESID 110 (G): CA 46.160 46.160 44.610 1.550 RESID 110 (G): H 8.980 8.980 8.769 0.211 RESID 111 (A): N 119.140 119.140 120.281 -1.141 RESID 111 (A): C 174.640 174.640 174.896 -0.256 RESID 111 (A): CA 50.970 50.970 50.665 0.305 RESID 111 (A): CB 22.150 22.150 22.749 -0.599 RESID 111 (A): H 8.390 8.390 8.041 0.349 RESID 112 (G): N 106.070 106.070 106.834 -0.764 RESID 112 (G): C 169.770 169.770 171.494 -1.724 RESID 112 (G): CA 45.270 45.270 44.426 0.844 RESID 112 (G): H 7.820 7.820 7.681 0.139 RESID 113 (L): N 116.370 116.370 120.423 -4.053 RESID 113 (L): C 175.090 175.090 174.568 0.522 RESID 113 (L): CA 52.690 52.690 53.055 -0.365 RESID 113 (L): CB 46.560 46.560 46.829 -0.269 RESID 113 (L): H 8.930 8.930 8.470 0.460 RESID 114 (Q): N 115.860 115.860 122.953 -7.093 RESID 114 (Q): C 176.910 176.910 174.217 2.693 RESID 114 (Q): CA 53.730 53.730 54.207 -0.477 RESID 114 (Q): CB 33.290 33.290 32.437 0.853 RESID 114 (Q): H 7.860 7.860 8.338 -0.478 RESID 115 (F): N 126.580 126.580 124.749 1.831 RESID 115 (F): C 175.740 175.740 173.620 2.120 RESID 115 (F): CA 55.200 55.200 57.289 -2.089 RESID 115 (F): CB 43.370 43.370 41.733 1.637 RESID 115 (F): H 9.750 9.750 8.855 0.895 RESID 116 (N): N 119.920 119.920 120.721 -0.801 RESID 116 (N): CA 51.200 51.200 49.844 1.356 RESID 116 (N): CB 40.650 40.650 40.022 0.629 RESID 116 (N): H 9.450 9.450 8.324 1.126 RESID 117 (P): CA 63.700 63.700 61.458 2.242 RESID 118 (M): N 110.530 110.530 118.721 -8.191 RESID 118 (M): C 176.130 176.130 177.311 -1.181 RESID 118 (M): CA 53.980 53.980 56.946 -2.966 RESID 118 (M): CB 36.310 36.310 32.573 3.737 RESID 118 (M): H 7.310 7.310 8.310 -1.000 RESID 119 (E): N 120.320 120.320 120.661 -0.341 RESID 119 (E): C 176.810 176.810 177.813 -1.003 RESID 119 (E): CA 59.600 59.600 58.267 1.333 RESID 119 (E): CB 29.150 29.150 29.092 0.058 RESID 119 (E): H 9.120 9.120 8.763 0.357 RESID 120 (N): N 112.490 112.490 119.504 -7.014 RESID 120 (N): C 174.080 174.080 176.467 -2.387 RESID 120 (N): CA 53.400 53.400 54.874 -1.474 RESID 120 (N): CB 38.830 38.830 38.350 0.480 RESID 120 (N): H 8.430 8.430 8.751 -0.321 RESID 121 (V): N 117.760 117.760 117.943 -0.183 RESID 121 (V): C 174.750 174.750 175.342 -0.592 RESID 121 (V): CA 60.690 60.690 62.648 -1.958 RESID 121 (V): CB 34.900 34.900 30.019 4.881 RESID 121 (V): H 7.500 7.500 7.282 0.218 RESID 122 (A): N 127.190 127.190 123.701 3.489 RESID 122 (A): C 175.140 175.140 175.050 0.090 RESID 122 (A): CA 49.390 49.390 50.746 -1.357 RESID 122 (A): CB 22.820 22.820 22.062 0.758 RESID 122 (A): H 8.230 8.230 7.274 0.956 RESID 123 (L): N 120.270 120.270 124.027 -3.757 RESID 123 (L): C 174.310 174.310 174.739 -0.429 RESID 123 (L): CA 53.660 53.660 54.303 -0.643 RESID 123 (L): CB 44.510 44.510 47.368 -2.858 RESID 123 (L): H 8.910 8.910 8.688 0.222 RESID 124 (D): N 127.350 127.350 124.782 2.568 RESID 124 (D): C 171.830 171.830 174.408 -2.578 RESID 124 (D): CA 53.820 53.820 52.844 0.976 RESID 124 (D): CB 47.490 47.490 44.899 2.591 RESID 124 (D): H 8.580 8.580 8.714 -0.134 RESID 125 (F): N 123.390 123.390 127.360 -3.970 RESID 125 (F): C 174.130 174.130 173.525 0.605 RESID 125 (F): CA 55.660 55.660 56.463 -0.803 RESID 125 (F): CB 42.700 42.700 43.323 -0.623 RESID 125 (F): H 8.670 8.670 8.492 0.178 RESID 126 (S): N 118.680 118.680 122.029 -3.349 RESID 126 (S): C 169.980 169.980 171.919 -1.939 RESID 126 (S): CA 58.120 58.120 56.534 1.586 RESID 126 (S): CB 66.950 66.950 65.914 1.036 RESID 126 (S): H 9.390 9.390 8.151 1.239 RESID 127 (Y): N 119.080 119.080 124.702 -5.622 RESID 127 (Y): C 174.390 174.390 173.274 1.116 RESID 127 (Y): CA 55.440 55.440 56.094 -0.654 RESID 127 (Y): CB 43.100 43.100 42.269 0.831 RESID 127 (Y): H 8.610 8.610 8.533 0.077 RESID 128 (E): N 130.070 130.070 124.323 5.747 RESID 128 (E): C 172.590 172.590 174.699 -2.109 RESID 128 (E): CA 54.130 54.130 54.043 0.087 RESID 128 (E): CB 33.500 33.500 34.031 -0.531 RESID 128 (E): H 8.510 8.510 7.679 0.831 RESID 129 (Q): N 128.670 128.670 120.574 8.096 RESID 129 (Q): C 173.690 173.690 174.681 -0.991 RESID 129 (Q): CA 53.210 53.210 53.837 -0.627 RESID 129 (Q): CB 31.050 31.050 33.035 -1.985 RESID 129 (Q): H 9.330 9.330 8.782 0.548 RESID 130 (S): N 118.630 118.630 117.704 0.926 RESID 130 (S): C 174.210 174.210 174.033 0.177 RESID 130 (S): CA 56.450 56.450 56.638 -0.188 RESID 130 (S): CB 66.260 66.260 65.179 1.081 RESID 130 (S): H 8.580 8.580 7.990 0.590 RESID 131 (R): N 126.850 126.850 126.123 0.727 RESID 131 (R): C 174.740 174.740 175.871 -1.131 RESID 131 (R): CA 55.340 55.340 55.605 -0.265 RESID 131 (R): CB 30.910 30.910 31.636 -0.726 RESID 131 (R): H 7.690 7.690 8.767 -1.077 RESID 132 (I): N 129.470 129.470 127.075 2.395 RESID 132 (I): C 175.500 175.500 176.385 -0.885 RESID 132 (I): CA 58.890 58.890 60.364 -1.474 RESID 132 (I): CB 38.320 38.320 35.824 2.496 RESID 132 (I): H 8.730 8.730 8.664 0.066 RESID 133 (R): N 127.220 127.220 128.164 -0.944 RESID 133 (R): CA 58.110 58.110 55.267 2.843 RESID 133 (R): CB 27.320 27.320 31.149 -3.829 RESID 133 (R): H 9.400 9.400 8.000 1.400 RESID 134 (S): C 173.290 173.290 173.650 -0.360 RESID 134 (S): CA 58.490 58.490 60.889 -2.399 RESID 134 (S): CB 62.860 62.860 62.993 -0.133 RESID 135 (V): N 124.810 124.810 120.006 4.804 RESID 135 (V): C 174.650 174.650 174.583 0.067 RESID 135 (V): CA 61.870 61.870 61.428 0.442 RESID 135 (V): CB 32.060 32.060 34.416 -2.356 RESID 135 (V): H 8.270 8.270 7.427 0.843 RESID 136 (D): N 127.750 127.750 125.813 1.937 RESID 136 (D): C 175.130 175.130 175.163 -0.033 RESID 136 (D): CA 54.220 54.220 52.721 1.498 RESID 136 (D): CB 41.750 41.750 43.125 -1.375 RESID 136 (D): H 8.010 8.010 8.439 -0.429 RESID 137 (V): N 124.520 124.520 121.483 3.037 RESID 137 (V): C 174.690 174.690 175.428 -0.738 RESID 137 (V): CA 60.450 60.450 60.294 0.156 RESID 137 (V): CB 32.800 32.800 32.745 0.055 RESID 137 (V): H 8.720 8.720 7.846 0.874 RESID 138 (G): N 116.920 116.920 114.513 2.407 RESID 138 (G): C 172.930 172.930 172.728 0.202 RESID 138 (G): CA 44.480 44.480 44.370 0.110 RESID 138 (G): H 8.240 8.240 8.390 -0.150 RESID 139 (T): N 125.070 125.070 121.956 3.114 RESID 139 (T): C 171.920 171.920 172.842 -0.922 RESID 139 (T): CA 60.890 60.890 60.900 -0.010 RESID 139 (T): CB 70.290 70.290 71.478 -1.188 RESID 139 (T): H 8.710 8.710 7.477 1.233 RESID 140 (W): N 125.840 125.840 126.751 -0.911 RESID 140 (W): C 175.070 175.070 175.208 -0.138 RESID 140 (W): CA 55.130 55.130 55.806 -0.676 RESID 140 (W): CB 32.100 32.100 31.718 0.382 RESID 140 (W): H 8.330 8.330 8.315 0.015 RESID 141 (I): N 123.240 123.240 121.981 1.259 RESID 141 (I): C 174.870 174.870 174.352 0.518 RESID 141 (I): CA 60.390 60.390 59.650 0.740 RESID 141 (I): CB 40.630 40.630 41.809 -1.179 RESID 141 (I): H 8.980 8.980 8.506 0.474 RESID 142 (A): N 127.680 127.680 128.103 -0.423 RESID 142 (A): C 175.700 175.700 175.867 -0.167 RESID 142 (A): CA 50.530 50.530 50.488 0.042 RESID 142 (A): CB 22.210 22.210 22.661 -0.451 RESID 142 (A): H 8.350 8.350 8.625 -0.275 RESID 143 (G): N 109.030 109.030 110.161 -1.131 RESID 143 (G): C 172.090 172.090 171.372 0.718 RESID 143 (G): CA 45.430 45.430 44.348 1.082 RESID 143 (G): H 9.520 9.520 8.432 1.088 RESID 144 (V): N 114.110 114.110 120.709 -6.599 RESID 144 (V): C 174.010 174.010 174.240 -0.230 RESID 144 (V): CA 58.270 58.270 59.111 -0.841 RESID 144 (V): CB 35.490 35.490 35.969 -0.479 RESID 144 (V): H 8.750 8.750 8.437 0.313 RESID 145 (G): N 107.360 107.360 114.228 -6.868 RESID 145 (G): C 171.210 171.210 171.719 -0.509 RESID 145 (G): CA 46.770 46.770 44.922 1.848 RESID 145 (G): H 8.590 8.590 8.420 0.170 RESID 146 (Y): N 121.960 121.960 115.099 6.861 RESID 146 (Y): C 172.440 172.440 173.566 -1.126 RESID 146 (Y): CA 55.250 55.250 54.999 0.251 RESID 146 (Y): CB 44.270 44.270 41.136 3.134 RESID 146 (Y): H 8.370 8.370 7.941 0.429 RESID 147 (R): N 129.590 129.590 120.231 9.359 RESID 147 (R): C 173.850 173.850 176.162 -2.312 RESID 147 (R): CA 53.360 53.360 54.711 -1.351 RESID 147 (R): CB 32.420 32.420 32.756 -0.336 RESID 147 (R): H 7.690 7.690 8.544 -0.854 N HA C CA CB H RESID 3 (S): 8.835 ----- -0.016 -0.328 0.218 1.342 RESID 4 (T): -5.962 ----- 2.038 0.113 -0.800 0.672 RESID 5 (V): 2.966 ----- 0.030 -1.115 0.241 0.886 RESID 6 (T): -7.034 ----- -0.449 -2.575 -1.202 0.792 RESID 7 (G): -5.554 ----- 0.428 0.769 ----- 0.428 RESID 8 (G): -2.925 ----- 1.193 1.576 ----- 1.125 RESID 9 (Y): 3.130 ----- -1.777 0.771 -1.491 0.099 RESID 10 (A): 6.229 ----- -1.626 -1.635 -0.585 -1.994 RESID 11 (Q): -2.046 ----- 0.286 -0.474 -0.807 -0.205 RESID 12 (S): 4.644 ----- -0.452 -0.070 -1.154 0.588 RESID 13 (D): -0.516 ----- 0.325 -0.784 -0.228 0.827 RESID 14 (A): 0.694 ----- -0.805 -1.387 -1.751 0.190 RESID 15 (Q): 0.382 ----- -0.075 2.601 -2.563 -0.317 RESID 16 (G): 2.999 ----- 0.216 -1.128 ----- 0.038 RESID 17 (Q): -3.843 ----- 0.636 -1.242 3.438 -0.604 RESID 18 (M): 0.729 ----- 0.996 1.460 0.266 0.509 RESID 19 (N): -0.558 ----- -0.249 -0.172 0.339 -0.408 RESID 20 (K): 2.170 ----- 0.285 -0.407 -1.041 0.016 RESID 21 (M): 3.143 ----- -0.010 0.095 -2.783 0.696 RESID 22 (G): 3.182 ----- 1.688 -0.182 ----- 0.092 RESID 23 (G): 9.883 ----- -0.081 2.519 ----- 0.000 RESID 24 (F): 0.781 ----- -2.999 -1.387 0.714 0.601 RESID 25 (N): -0.241 ----- -1.347 -1.296 3.748 -0.209 RESID 26 (L): 3.613 ----- 0.618 0.274 1.099 1.060 RESID 27 (K): -6.078 ----- -0.035 0.820 0.538 0.610 RESID 28 (Y): 0.237 ----- -2.407 0.258 -0.453 -0.201 RESID 29 (R): 8.065 ----- -1.159 -0.857 -0.868 0.659 RESID 30 (Y): 5.235 ----- -0.540 0.734 0.655 0.602 RESID 31 (E): 4.672 ----- -1.821 -1.587 1.898 -0.551 RESID 32 (E): -2.147 ----- 1.385 -0.546 -2.187 0.562 RESID 33 (D): 0.622 ----- 0.350 2.162 -1.671 0.165 RESID 34 (N): -2.628 ----- -1.995 -2.134 -0.516 -0.121 RESID 35 (S): -0.371 ----- ----- -4.156 1.645 -0.770 RESID 36 (P): ----- ----- ----- 1.422 -1.395 ----- RESID 37 (L): 0.581 ----- -1.128 -0.499 0.975 -0.386 RESID 38 (G): 9.190 ----- -1.242 -0.094 ----- 1.022 RESID 39 (V): -8.946 ----- -3.474 -3.019 3.164 0.149 RESID 40 (I): -1.637 ----- -3.397 -1.061 2.896 0.624 RESID 41 (G): -0.860 ----- 0.028 -0.911 ----- 0.380 RESID 42 (S): -0.297 ----- -0.745 -0.108 -3.760 0.929 RESID 43 (F): 9.136 ----- -2.733 -0.334 -0.084 0.866 RESID 44 (T): 7.932 ----- -1.794 -0.821 -1.209 0.317 RESID 45 (Y): 1.025 ----- -1.558 -0.165 -1.135 -0.534 RESID 46 (T): 3.015 ----- -2.529 -1.374 0.543 0.202 RESID 47 (E): -11.624 ----- ----- -0.695 -2.428 -0.763 RESID 49 (S): ----- ----- ----- 0.379 0.672 165.454 RESID 50 (R): -1.464 ----- 0.408 1.496 0.270 -0.069 RESID 51 (T): 3.168 ----- -0.134 -0.017 ----- 0.205 RESID 52 (A): ----- ----- ----- -0.577 0.139 166.700 RESID 53 (S): -5.715 ----- 1.514 0.811 -2.135 -0.281 RESID 54 (S): -3.523 ----- -1.852 -1.233 -0.183 -0.549 RESID 55 (G): 3.661 ----- ----- -0.870 ----- 0.215 RESID 56 (D): ----- ----- ----- -0.982 2.291 167.992 RESID 57 (Y): -1.295 ----- ----- -3.007 -0.519 -0.436 RESID 59 (K): ----- ----- ----- -3.314 1.366 ----- RESID 60 (N): 6.633 ----- 1.745 0.480 0.820 0.539 RESID 61 (Q): -3.015 ----- -1.697 0.596 1.627 0.761 RESID 62 (Y): 3.599 ----- -3.483 1.042 -1.916 0.382 RESID 63 (Y): 2.922 ----- -1.081 -1.738 0.415 -0.413 RESID 64 (G): -3.120 ----- 1.873 0.632 ----- 0.063 RESID 65 (I): 2.459 ----- -0.649 -0.113 -0.381 0.630 RESID 66 (T): -2.768 ----- -0.448 -0.760 1.193 0.491 RESID 67 (A): -3.414 ----- 1.231 1.002 -0.758 0.645 RESID 68 (G): -2.332 ----- ----- 1.952 ----- 0.687 RESID 69 (P): ----- ----- ----- -0.018 -0.006 ----- RESID 70 (A): -6.810 ----- -0.444 -1.591 0.272 -0.585 RESID 71 (Y): 4.025 ----- -1.193 -0.963 -0.090 0.671 RESID 72 (R): 5.692 ----- -0.699 0.504 -1.159 0.003 RESID 73 (I): 2.237 ----- -0.306 2.349 -0.632 0.559 RESID 74 (N): -9.978 ----- -0.191 -2.997 -1.765 -0.718 RESID 75 (D): -4.546 ----- -1.056 3.368 -1.286 0.600 RESID 76 (W): -7.940 ----- 0.809 -1.445 2.537 -0.429 RESID 77 (A): 4.118 ----- -1.415 1.071 1.379 0.280 RESID 78 (S): -1.826 ----- -3.761 -2.683 1.240 0.759 RESID 79 (I): 3.351 ----- -1.919 -0.765 0.076 0.777 RESID 80 (Y): -0.532 ----- -0.839 0.445 -0.116 -0.155 RESID 81 (G): -1.598 ----- -1.303 0.103 ----- -0.248 RESID 82 (V): -11.491 ----- 0.460 -2.761 -0.383 -0.100 RESID 83 (V): -11.966 ----- 0.806 -0.239 0.108 0.408 RESID 84 (G): -5.724 ----- -0.263 2.434 ----- 0.096 RESID 85 (V): 3.188 ----- -2.479 -1.650 1.914 0.935 RESID 86 (G): -0.466 ----- -0.022 -0.311 ----- 0.597 RESID 87 (Y): 1.097 ----- -1.387 -0.090 0.317 0.462 RESID 88 (G): 2.136 ----- -1.394 1.119 ----- -0.900 RESID 89 (K): -1.496 ----- ----- -0.488 ----- 0.245 RESID 90 (F): ----- ----- -0.970 -1.745 -0.972 ----- RESID 91 (Q): -1.309 ----- ----- -0.238 -1.048 0.181 RESID 94 (E): 53.450 ----- ----- -0.141 0.370 ----- RESID 95 (Y): -2.587 ----- ----- -0.778 -2.399 -0.035 RESID 97 (T): ----- ----- ----- -1.111 ----- 166.091 RESID 98 (Y): -3.208 ----- 0.802 0.105 -3.144 -0.330 RESID 101 (D): ----- ----- ----- -2.102 -1.158 167.103 RESID 102 (T): 8.825 ----- -0.762 -1.139 1.605 0.499 RESID 103 (S): 0.486 ----- -0.576 -1.808 ----- -0.265 RESID 104 (D): -3.199 ----- -1.186 0.144 1.524 0.070 RESID 105 (Y): -2.474 ----- 0.788 0.229 1.055 0.254 RESID 106 (G): 0.088 ----- 0.697 0.531 ----- 0.997 RESID 107 (F): 3.106 ----- 0.454 0.693 -1.177 0.394 RESID 108 (S): 5.655 ----- -1.466 -0.151 0.530 -0.149 RESID 109 (Y): -6.863 ----- -1.620 -0.593 -3.445 0.114 RESID 110 (G): -1.045 ----- -0.179 1.550 ----- 0.211 RESID 111 (A): -1.141 ----- -0.256 0.305 -0.599 0.349 RESID 112 (G): -0.764 ----- -1.724 0.844 ----- 0.139 RESID 113 (L): -4.053 ----- 0.522 -0.365 -0.269 0.460 RESID 114 (Q): -7.093 ----- 2.693 -0.477 0.853 -0.478 RESID 115 (F): 1.831 ----- 2.120 -2.089 1.637 0.895 RESID 116 (N): -0.801 ----- ----- 1.356 0.629 1.126 RESID 117 (P): ----- ----- ----- 2.242 ----- ----- RESID 118 (M): -8.191 ----- -1.181 -2.966 3.737 -1.000 RESID 119 (E): -0.341 ----- -1.003 1.333 0.058 0.357 RESID 120 (N): -7.014 ----- -2.387 -1.474 0.480 -0.321 RESID 121 (V): -0.183 ----- -0.592 -1.958 4.881 0.218 RESID 122 (A): 3.489 ----- 0.090 -1.357 0.758 0.956 RESID 123 (L): -3.757 ----- -0.429 -0.643 -2.858 0.222 RESID 124 (D): 2.568 ----- -2.578 0.976 2.591 -0.134 RESID 125 (F): -3.970 ----- 0.605 -0.803 -0.623 0.178 RESID 126 (S): -3.349 ----- -1.939 1.586 1.036 1.239 RESID 127 (Y): -5.622 ----- 1.116 -0.654 0.831 0.077 RESID 128 (E): 5.747 ----- -2.109 0.087 -0.531 0.831 RESID 129 (Q): 8.096 ----- -0.991 -0.627 -1.985 0.548 RESID 130 (S): 0.926 ----- 0.177 -0.188 1.081 0.590 RESID 131 (R): 0.727 ----- -1.131 -0.265 -0.726 -1.077 RESID 132 (I): 2.395 ----- -0.885 -1.474 2.496 0.066 RESID 133 (R): -0.944 ----- ----- 2.843 -3.829 1.400 RESID 134 (S): ----- ----- -0.360 -2.399 -0.133 ----- RESID 135 (V): 4.804 ----- 0.067 0.442 -2.356 0.843 RESID 136 (D): 1.937 ----- -0.033 1.498 -1.375 -0.429 RESID 137 (V): 3.037 ----- -0.738 0.156 0.055 0.874 RESID 138 (G): 2.407 ----- 0.202 0.110 ----- -0.150 RESID 139 (T): 3.114 ----- -0.922 -0.010 -1.188 1.233 RESID 140 (W): -0.911 ----- -0.138 -0.676 0.382 0.015 RESID 141 (I): 1.259 ----- 0.518 0.740 -1.179 0.474 RESID 142 (A): -0.423 ----- -0.167 0.042 -0.451 -0.275 RESID 143 (G): -1.131 ----- 0.718 1.082 ----- 1.088 RESID 144 (V): -6.599 ----- -0.230 -0.841 -0.479 0.313 RESID 145 (G): -6.868 ----- -0.509 1.848 ----- 0.170 RESID 146 (Y): 6.861 ----- -1.126 0.251 3.134 0.429 RESID 147 (R): 9.359 ----- -2.312 -1.351 -0.336 -0.854 DATA CS_STAT_INFO N RMS: 6.632 ppm Count: 128 Average Difference: -0.340 +/- 6.649 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 119 Average Difference: 0.548 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 139 Average Difference: 0.281 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 114 Average Difference: 0.020 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 32.444 ppm Count: 132 Average Difference: -6.530 +/- 31.901 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.280 114.280 112.497 1.783 RESID 2 (T): C 173.570 173.570 173.800 -0.230 RESID 2 (T): CA 61.040 61.040 61.374 -0.334 RESID 2 (T): CB 71.930 71.930 70.616 1.314 RESID 2 (T): H 8.490 8.490 8.449 0.041 RESID 3 (S): N 122.430 122.430 116.515 5.915 RESID 3 (S): C 172.590 172.590 172.975 -0.385 RESID 3 (S): CA 56.760 56.760 57.556 -0.796 RESID 3 (S): CB 65.480 65.480 66.117 -0.637 RESID 3 (S): H 9.000 9.000 8.473 0.527 RESID 4 (T): N 117.240 117.240 114.636 2.604 RESID 4 (T): C 174.640 174.640 172.903 1.737 RESID 4 (T): CA 61.390 61.390 59.828 1.562 RESID 4 (T): CB 70.680 70.680 71.308 -0.628 RESID 4 (T): H 8.610 8.610 8.126 0.484 RESID 5 (V): N 129.440 129.440 122.149 7.291 RESID 5 (V): C 174.770 174.770 174.531 0.239 RESID 5 (V): CA 59.760 59.760 60.881 -1.121 RESID 5 (V): CB 33.490 33.490 33.808 -0.318 RESID 5 (V): H 8.750 8.750 7.750 1.000 RESID 6 (T): N 116.430 116.430 122.520 -6.090 RESID 6 (T): C 172.930 172.930 173.170 -0.240 RESID 6 (T): CA 58.590 58.590 60.957 -2.367 RESID 6 (T): CB 70.930 70.930 71.713 -0.783 RESID 6 (T): H 8.890 8.890 8.240 0.650 RESID 7 (G): N 105.590 105.590 111.010 -5.420 RESID 7 (G): C 172.430 172.430 171.706 0.724 RESID 7 (G): CA 44.320 44.320 43.573 0.747 RESID 7 (G): H 8.760 8.760 8.214 0.546 RESID 8 (G): N 106.530 106.530 109.028 -2.498 RESID 8 (G): C 173.030 173.030 171.534 1.496 RESID 8 (G): CA 45.930 45.930 44.262 1.668 RESID 8 (G): H 9.100 9.100 7.506 1.594 RESID 9 (Y): N 121.730 121.730 118.408 3.322 RESID 9 (Y): C 172.390 172.390 174.279 -1.889 RESID 9 (Y): CA 56.840 56.840 56.232 0.608 RESID 9 (Y): CB 41.080 41.080 42.405 -1.325 RESID 9 (Y): H 8.410 8.410 8.145 0.265 RESID 10 (A): N 128.460 128.460 123.297 5.163 RESID 10 (A): C 174.020 174.020 175.907 -1.887 RESID 10 (A): CA 48.210 48.210 49.643 -1.433 RESID 10 (A): CB 22.220 22.220 22.719 -0.499 RESID 10 (A): H 6.910 6.910 9.074 -2.164 RESID 11 (Q): N 118.830 118.830 120.465 -1.635 RESID 11 (Q): C 175.650 175.650 175.384 0.266 RESID 11 (Q): CA 53.830 53.830 53.593 0.237 RESID 11 (Q): CB 32.060 32.060 32.632 -0.572 RESID 11 (Q): H 8.100 8.100 8.362 -0.262 RESID 12 (S): N 124.200 124.200 118.558 5.642 RESID 12 (S): C 172.710 172.710 173.936 -1.226 RESID 12 (S): CA 57.190 57.190 56.133 1.057 RESID 12 (S): CB 64.180 64.180 64.741 -0.561 RESID 12 (S): H 9.160 9.160 8.678 0.482 RESID 13 (D): N 124.950 124.950 128.305 -3.355 RESID 13 (D): C 174.860 174.860 174.921 -0.061 RESID 13 (D): CA 52.960 52.960 54.629 -1.669 RESID 13 (D): CB 42.920 42.920 42.187 0.733 RESID 13 (D): H 9.070 9.070 8.188 0.882 RESID 14 (A): N 128.730 128.730 126.144 2.586 RESID 14 (A): C 176.230 176.230 176.710 -0.480 RESID 14 (A): CA 49.810 49.810 51.439 -1.629 RESID 14 (A): CB 19.500 19.500 20.443 -0.943 RESID 14 (A): H 8.560 8.560 8.121 0.439 RESID 15 (Q): N 122.750 122.750 122.205 0.545 RESID 15 (Q): C 176.660 176.660 176.391 0.269 RESID 15 (Q): CA 57.120 57.120 54.612 2.508 RESID 15 (Q): CB 28.160 28.160 30.641 -2.481 RESID 15 (Q): H 8.340 8.340 8.600 -0.260 RESID 16 (G): N 112.800 112.800 109.483 3.317 RESID 16 (G): C 174.400 174.400 173.982 0.418 RESID 16 (G): CA 45.180 45.180 45.799 -0.619 RESID 16 (G): H 8.650 8.650 8.530 0.120 RESID 17 (Q): N 119.300 119.300 118.730 0.570 RESID 17 (Q): C 175.720 175.720 174.841 0.879 RESID 17 (Q): CA 54.600 54.600 56.943 -2.343 RESID 17 (Q): CB 32.800 32.800 27.072 5.728 RESID 17 (Q): H 8.080 8.080 8.881 -0.801 RESID 18 (M): N 120.170 120.170 116.949 3.221 RESID 18 (M): C 175.400 175.400 174.424 0.976 RESID 18 (M): CA 55.980 55.980 54.238 1.742 RESID 18 (M): CB 35.590 35.590 36.002 -0.412 RESID 18 (M): H 8.370 8.370 7.766 0.604 RESID 19 (N): N 117.900 117.900 119.077 -1.177 RESID 19 (N): C 174.400 174.400 174.257 0.143 RESID 19 (N): CA 52.300 52.300 52.166 0.134 RESID 19 (N): CB 39.400 39.400 39.232 0.168 RESID 19 (N): H 7.990 7.990 8.426 -0.436 RESID 20 (K): N 120.800 120.800 119.528 1.272 RESID 20 (K): C 176.410 176.410 175.897 0.513 RESID 20 (K): CA 55.700 55.700 55.994 -0.294 RESID 20 (K): CB 31.900 31.900 34.197 -2.297 RESID 20 (K): H 8.340 8.340 8.273 0.067 RESID 21 (M): N 120.500 120.500 117.172 3.328 RESID 21 (M): C 175.270 175.270 174.775 0.495 RESID 21 (M): CA 54.800 54.800 54.657 0.143 RESID 21 (M): CB 34.730 34.730 37.810 -3.080 RESID 21 (M): H 8.580 8.580 8.160 0.420 RESID 22 (G): N 111.280 111.280 107.504 3.776 RESID 22 (G): C 174.030 174.030 172.392 1.638 RESID 22 (G): CA 43.810 43.810 44.011 -0.201 RESID 22 (G): H 8.430 8.430 8.423 0.007 RESID 23 (G): N 120.170 120.170 109.352 10.818 RESID 23 (G): C 171.850 171.850 171.732 0.118 RESID 23 (G): CA 46.150 46.150 43.995 2.155 RESID 23 (G): H 8.180 8.180 8.427 -0.247 RESID 24 (F): N 121.370 121.370 123.558 -2.188 RESID 24 (F): C 171.570 171.570 173.433 -1.863 RESID 24 (F): CA 54.730 54.730 55.783 -1.053 RESID 24 (F): CB 43.510 43.510 42.951 0.559 RESID 24 (F): H 9.230 9.230 8.614 0.616 RESID 25 (N): N 118.950 118.950 124.784 -5.834 RESID 25 (N): C 172.080 172.080 173.016 -0.936 RESID 25 (N): CA 50.870 50.870 51.712 -0.842 RESID 25 (N): CB 46.450 46.450 42.174 4.276 RESID 25 (N): H 8.520 8.520 7.678 0.842 RESID 26 (L): N 126.150 126.150 124.111 2.039 RESID 26 (L): C 175.620 175.620 174.154 1.466 RESID 26 (L): CA 53.490 53.490 53.402 0.088 RESID 26 (L): CB 46.630 46.630 45.827 0.803 RESID 26 (L): H 9.340 9.340 8.346 0.994 RESID 27 (K): N 117.980 117.980 122.662 -4.682 RESID 27 (K): C 175.120 175.120 174.197 0.923 RESID 27 (K): CA 55.190 55.190 53.958 1.232 RESID 27 (K): CB 36.570 36.570 36.208 0.362 RESID 27 (K): H 8.850 8.850 8.294 0.556 RESID 28 (Y): N 120.820 120.820 118.689 2.131 RESID 28 (Y): C 172.480 172.480 174.708 -2.228 RESID 28 (Y): CA 56.280 56.280 56.227 0.053 RESID 28 (Y): CB 41.900 41.900 42.520 -0.620 RESID 28 (Y): H 8.430 8.430 8.400 0.030 RESID 29 (R): N 129.660 129.660 120.341 9.319 RESID 29 (R): C 172.780 172.780 175.021 -2.241 RESID 29 (R): CA 53.000 53.000 53.763 -0.763 RESID 29 (R): CB 34.010 34.010 34.907 -0.897 RESID 29 (R): H 8.670 8.670 8.250 0.420 RESID 30 (Y): N 127.210 127.210 123.675 3.535 RESID 30 (Y): C 175.000 175.000 174.461 0.539 RESID 30 (Y): CA 56.830 56.830 57.300 -0.470 RESID 30 (Y): CB 42.140 42.140 41.031 1.109 RESID 30 (Y): H 8.930 8.930 8.205 0.725 RESID 31 (E): N 128.090 128.090 123.011 5.079 RESID 31 (E): C 174.250 174.250 175.745 -1.495 RESID 31 (E): CA 54.630 54.630 56.086 -1.456 RESID 31 (E): CB 32.490 32.490 30.648 1.842 RESID 31 (E): H 8.170 8.170 8.236 -0.066 RESID 32 (E): N 122.610 122.610 125.316 -2.706 RESID 32 (E): C 176.920 176.920 175.834 1.086 RESID 32 (E): CA 54.570 54.570 54.889 -0.319 RESID 32 (E): CB 30.770 30.770 32.574 -1.804 RESID 32 (E): H 9.120 9.120 8.548 0.572 RESID 33 (D): N 121.920 121.920 121.376 0.544 RESID 33 (D): C 176.990 176.990 176.387 0.603 RESID 33 (D): CA 55.870 55.870 53.920 1.950 RESID 33 (D): CB 40.270 40.270 42.072 -1.802 RESID 33 (D): H 8.600 8.600 8.418 0.182 RESID 34 (N): N 115.300 115.300 117.125 -1.825 RESID 34 (N): C 174.280 174.280 176.235 -1.955 RESID 34 (N): CA 53.360 53.360 55.238 -1.878 RESID 34 (N): CB 37.950 37.950 38.822 -0.872 RESID 34 (N): H 8.420 8.420 8.533 -0.113 RESID 35 (S): N 112.970 112.970 112.617 0.353 RESID 35 (S): CA 54.260 54.260 58.071 -3.811 RESID 35 (S): CB 64.920 64.920 63.194 1.726 RESID 35 (S): H 7.270 7.270 8.055 -0.785 RESID 36 (P): CA 63.360 63.360 61.970 1.390 RESID 36 (P): CB 31.470 31.470 32.473 -1.003 RESID 37 (L): N 123.000 123.000 122.910 0.090 RESID 37 (L): C 176.300 176.300 177.407 -1.107 RESID 37 (L): CA 53.840 53.840 54.489 -0.649 RESID 37 (L): CB 43.690 43.690 42.724 0.966 RESID 37 (L): H 7.910 7.910 8.427 -0.517 RESID 38 (G): N 117.320 117.320 109.524 7.796 RESID 38 (G): C 172.340 172.340 173.077 -0.737 RESID 38 (G): CA 44.430 44.430 44.207 0.223 RESID 38 (G): H 9.110 9.110 8.233 0.877 RESID 39 (V): N 116.550 116.550 125.049 -8.499 RESID 39 (V): C 171.720 171.720 175.340 -3.620 RESID 39 (V): CA 59.000 59.000 61.827 -2.827 RESID 39 (V): CB 35.610 35.610 33.009 2.601 RESID 39 (V): H 7.980 7.980 8.568 -0.588 RESID 40 (I): N 125.640 125.640 127.229 -1.589 RESID 40 (I): C 171.600 171.600 174.968 -3.368 RESID 40 (I): CA 58.540 58.540 59.478 -0.938 RESID 40 (I): CB 44.130 44.130 40.979 3.151 RESID 40 (I): H 9.160 9.160 8.443 0.717 RESID 41 (G): N 111.830 111.830 113.221 -1.391 RESID 41 (G): C 172.000 172.000 171.628 0.372 RESID 41 (G): CA 43.150 43.150 44.021 -0.871 RESID 41 (G): H 8.930 8.930 8.322 0.608 RESID 42 (S): N 116.940 116.940 117.910 -0.970 RESID 42 (S): C 172.100 172.100 172.520 -0.420 RESID 42 (S): CA 56.220 56.220 56.074 0.146 RESID 42 (S): CB 62.920 62.920 65.565 -2.645 RESID 42 (S): H 9.190 9.190 8.153 1.037 RESID 43 (F): N 129.230 129.230 123.272 5.958 RESID 43 (F): C 172.920 172.920 175.190 -2.270 RESID 43 (F): CA 55.960 55.960 55.912 0.048 RESID 43 (F): CB 42.430 42.430 42.474 -0.044 RESID 43 (F): H 9.300 9.300 8.641 0.659 RESID 44 (T): N 126.530 126.530 115.198 11.332 RESID 44 (T): C 171.340 171.340 173.238 -1.898 RESID 44 (T): CA 60.410 60.410 59.443 0.967 RESID 44 (T): CB 70.220 70.220 71.375 -1.155 RESID 44 (T): H 8.820 8.820 8.695 0.125 RESID 45 (Y): N 125.840 125.840 123.031 2.809 RESID 45 (Y): C 174.000 174.000 175.572 -1.572 RESID 45 (Y): CA 55.670 55.670 56.067 -0.397 RESID 45 (Y): CB 41.000 41.000 42.077 -1.077 RESID 45 (Y): H 8.210 8.210 8.610 -0.400 RESID 46 (T): N 117.670 117.670 119.894 -2.224 RESID 46 (T): C 171.910 171.910 174.196 -2.286 RESID 46 (T): CA 58.720 58.720 60.928 -2.208 RESID 46 (T): CB 71.710 71.710 70.772 0.938 RESID 46 (T): H 8.550 8.550 8.379 0.171 RESID 47 (E): N 112.160 112.160 123.526 -11.366 RESID 47 (E): CA 54.580 54.580 55.079 -0.499 RESID 47 (E): CB 32.670 32.670 34.452 -1.782 RESID 47 (E): H 8.170 8.170 8.952 -0.782 RESID 49 (S): CA 58.210 58.210 57.461 0.749 RESID 49 (S): CB 64.070 64.070 65.114 -1.044 RESID 49 (S): H 174.130 174.130 8.089 166.041 RESID 50 (R): N 124.000 124.000 120.914 3.086 RESID 50 (R): C 176.270 176.270 176.308 -0.038 RESID 50 (R): CA 55.960 55.960 55.951 0.009 RESID 50 (R): CB 30.980 30.980 30.830 0.150 RESID 50 (R): H 8.600 8.600 8.312 0.288 RESID 51 (T): N 115.720 115.720 117.085 -1.365 RESID 51 (T): C 174.400 174.400 174.421 -0.021 RESID 51 (T): CA 61.820 61.820 63.506 -1.686 RESID 51 (T): H 8.240 8.240 8.318 -0.078 RESID 52 (A): CA 52.000 52.000 50.677 1.323 RESID 52 (A): CB 18.800 18.800 21.764 -2.963 RESID 52 (A): H 175.230 175.230 7.793 167.437 RESID 53 (S): N 113.990 113.990 116.817 -2.827 RESID 53 (S): C 175.360 175.360 175.163 0.197 RESID 53 (S): CA 58.350 58.350 58.182 0.168 RESID 53 (S): CB 62.930 62.930 64.158 -1.228 RESID 53 (S): H 8.000 8.000 8.526 -0.526 RESID 54 (S): N 113.510 113.510 115.939 -2.429 RESID 54 (S): C 173.880 173.880 175.441 -1.561 RESID 54 (S): CA 58.500 58.500 60.509 -2.009 RESID 54 (S): CB 62.960 62.960 63.186 -0.226 RESID 54 (S): H 8.050 8.050 8.543 -0.493 RESID 55 (G): N 112.640 112.640 107.145 5.495 RESID 55 (G): CA 44.200 44.200 44.513 -0.313 RESID 55 (G): H 8.140 8.140 7.797 0.343 RESID 56 (D): CA 54.100 54.100 54.356 -0.256 RESID 56 (D): CB 41.000 41.000 41.390 -0.390 RESID 56 (D): H 175.600 175.600 7.668 167.932 RESID 57 (Y): N 121.140 121.140 122.177 -1.037 RESID 57 (Y): CA 57.280 57.280 60.934 -3.655 RESID 57 (Y): CB 38.400 38.400 37.145 1.255 RESID 57 (Y): H 8.150 8.150 8.231 -0.081 RESID 59 (K): CA 55.410 55.410 57.071 -1.661 RESID 59 (K): CB 34.220 34.220 33.289 0.931 RESID 60 (N): N 122.740 122.740 118.252 4.488 RESID 60 (N): C 175.260 175.260 173.411 1.849 RESID 60 (N): CA 52.200 52.200 53.856 -1.656 RESID 60 (N): CB 40.230 40.230 37.916 2.314 RESID 60 (N): H 8.360 8.360 8.753 -0.393 RESID 61 (Q): N 120.450 120.450 121.355 -0.905 RESID 61 (Q): C 172.500 172.500 173.812 -1.312 RESID 61 (Q): CA 54.740 54.740 54.050 0.690 RESID 61 (Q): CB 34.840 34.840 33.016 1.824 RESID 61 (Q): H 8.530 8.530 7.454 1.076 RESID 62 (Y): N 123.620 123.620 123.381 0.239 RESID 62 (Y): C 171.430 171.430 175.319 -3.889 RESID 62 (Y): CA 56.840 56.840 55.712 1.128 RESID 62 (Y): CB 39.930 39.930 42.154 -2.224 RESID 62 (Y): H 8.610 8.610 7.988 0.622 RESID 63 (Y): N 123.920 123.920 120.451 3.469 RESID 63 (Y): C 174.280 174.280 175.356 -1.076 RESID 63 (Y): CA 54.580 54.580 56.208 -1.627 RESID 63 (Y): CB 41.320 41.320 42.008 -0.688 RESID 63 (Y): H 8.400 8.400 8.945 -0.545 RESID 64 (G): N 107.510 107.510 109.888 -2.378 RESID 64 (G): C 174.090 174.090 172.107 1.983 RESID 64 (G): CA 44.570 44.570 44.068 0.502 RESID 64 (G): H 8.760 8.760 8.689 0.071 RESID 65 (I): N 128.470 128.470 125.222 3.248 RESID 65 (I): C 174.350 174.350 175.004 -0.654 RESID 65 (I): CA 59.960 59.960 60.008 -0.048 RESID 65 (I): CB 39.740 39.740 40.618 -0.878 RESID 65 (I): H 8.900 8.900 8.201 0.699 RESID 66 (T): N 115.890 115.890 117.321 -1.431 RESID 66 (T): C 172.600 172.600 173.178 -0.578 RESID 66 (T): CA 58.670 58.670 59.453 -0.783 RESID 66 (T): CB 73.100 73.100 71.559 1.541 RESID 66 (T): H 8.900 8.900 8.379 0.521 RESID 67 (A): N 119.730 119.730 123.953 -4.223 RESID 67 (A): C 176.670 176.670 175.465 1.205 RESID 67 (A): CA 51.500 51.500 50.652 0.848 RESID 67 (A): CB 22.060 22.060 22.728 -0.668 RESID 67 (A): H 9.370 9.370 8.489 0.881 RESID 68 (G): N 104.240 104.240 106.800 -2.560 RESID 68 (G): CA 45.920 45.920 44.578 1.342 RESID 68 (G): H 8.900 8.900 8.110 0.790 RESID 69 (P): CA 61.040 61.040 61.197 -0.157 RESID 69 (P): CB 32.690 32.690 32.991 -0.301 RESID 70 (A): N 120.220 120.220 127.207 -6.987 RESID 70 (A): C 175.590 175.590 175.886 -0.296 RESID 70 (A): CA 49.490 49.490 51.364 -1.874 RESID 70 (A): CB 20.980 20.980 20.792 0.188 RESID 70 (A): H 7.870 7.870 8.685 -0.815 RESID 71 (Y): N 126.080 126.080 125.076 1.004 RESID 71 (Y): C 174.090 174.090 173.845 0.245 RESID 71 (Y): CA 56.120 56.120 57.584 -1.464 RESID 71 (Y): CB 41.920 41.920 42.884 -0.964 RESID 71 (Y): H 9.780 9.780 9.069 0.711 RESID 72 (R): N 131.410 131.410 123.121 8.289 RESID 72 (R): C 174.160 174.160 174.680 -0.520 RESID 72 (R): CA 56.020 56.020 54.500 1.520 RESID 72 (R): CB 29.620 29.620 30.195 -0.575 RESID 72 (R): H 8.770 8.770 7.701 1.069 RESID 73 (I): N 129.550 129.550 124.873 4.677 RESID 73 (I): C 175.730 175.730 176.783 -1.053 RESID 73 (I): CA 62.950 62.950 60.724 2.226 RESID 73 (I): CB 38.510 38.510 39.707 -1.197 RESID 73 (I): H 8.400 8.400 8.550 -0.150 RESID 74 (N): N 114.870 114.870 125.979 -11.109 RESID 74 (N): C 174.860 174.860 175.892 -1.032 RESID 74 (N): CA 51.830 51.830 55.510 -3.680 RESID 74 (N): CB 36.840 36.840 38.044 -1.204 RESID 74 (N): H 7.920 7.920 8.885 -0.965 RESID 75 (D): N 113.980 113.980 118.246 -4.266 RESID 75 (D): C 175.820 175.820 175.183 0.637 RESID 75 (D): CA 56.920 56.920 55.591 1.329 RESID 75 (D): CB 40.230 40.230 40.887 -0.657 RESID 75 (D): H 8.320 8.320 8.262 0.058 RESID 76 (W): N 113.600 113.600 118.204 -4.604 RESID 76 (W): C 176.310 176.310 176.406 -0.096 RESID 76 (W): CA 55.410 55.410 55.621 -0.211 RESID 76 (W): CB 31.160 31.160 31.071 0.089 RESID 76 (W): H 7.970 7.970 7.651 0.319 RESID 77 (A): N 125.520 125.520 123.280 2.240 RESID 77 (A): C 175.620 175.620 177.002 -1.382 RESID 77 (A): CA 52.070 52.070 53.137 -1.067 RESID 77 (A): CB 21.140 21.140 19.186 1.954 RESID 77 (A): H 7.740 7.740 8.363 -0.623 RESID 78 (S): N 114.140 114.140 111.319 2.821 RESID 78 (S): C 170.060 170.060 172.509 -2.449 RESID 78 (S): CA 57.250 57.250 57.905 -0.655 RESID 78 (S): CB 65.320 65.320 65.428 -0.108 RESID 78 (S): H 8.100 8.100 7.346 0.754 RESID 79 (I): N 120.650 120.650 126.951 -6.301 RESID 79 (I): C 172.470 172.470 173.118 -0.648 RESID 79 (I): CA 58.450 58.450 59.905 -1.455 RESID 79 (I): CB 42.100 42.100 41.694 0.406 RESID 79 (I): H 8.960 8.960 8.417 0.543 RESID 80 (Y): N 120.580 120.580 125.915 -5.335 RESID 80 (Y): C 173.000 173.000 173.328 -0.328 RESID 80 (Y): CA 55.980 55.980 55.396 0.584 RESID 80 (Y): CB 41.030 41.030 41.496 -0.466 RESID 80 (Y): H 8.360 8.360 8.270 0.090 RESID 81 (G): N 106.140 106.140 107.819 -1.679 RESID 81 (G): C 170.920 170.920 172.243 -1.323 RESID 81 (G): CA 44.000 44.000 44.086 -0.086 RESID 81 (G): H 8.050 8.050 8.160 -0.110 RESID 82 (V): N 111.380 111.380 118.985 -7.605 RESID 82 (V): C 174.370 174.370 174.046 0.324 RESID 82 (V): CA 58.180 58.180 59.459 -1.279 RESID 82 (V): CB 35.440 35.440 35.633 -0.194 RESID 82 (V): H 8.490 8.490 8.338 0.152 RESID 83 (V): N 113.660 113.660 115.330 -1.670 RESID 83 (V): C 174.680 174.680 174.964 -0.284 RESID 83 (V): CA 59.090 59.090 58.845 0.245 RESID 83 (V): CB 36.020 36.020 34.843 1.177 RESID 83 (V): H 8.970 8.970 8.402 0.568 RESID 84 (G): N 108.310 108.310 111.171 -2.861 RESID 84 (G): C 171.440 171.440 171.528 -0.088 RESID 84 (G): CA 46.770 46.770 44.311 2.459 RESID 84 (G): H 8.480 8.480 8.617 -0.137 RESID 85 (V): N 122.520 122.520 120.273 2.247 RESID 85 (V): C 172.560 172.560 173.965 -1.405 RESID 85 (V): CA 59.170 59.170 58.531 0.639 RESID 85 (V): CB 35.810 35.810 35.184 0.626 RESID 85 (V): H 8.920 8.920 8.028 0.892 RESID 86 (G): N 113.360 113.360 115.750 -2.390 RESID 86 (G): C 172.210 172.210 171.989 0.221 RESID 86 (G): CA 43.280 43.280 43.785 -0.506 RESID 86 (G): H 8.880 8.880 8.383 0.497 RESID 87 (Y): N 123.830 123.830 122.625 1.205 RESID 87 (Y): C 174.030 174.030 175.480 -1.450 RESID 87 (Y): CA 55.930 55.930 56.134 -0.204 RESID 87 (Y): CB 42.030 42.030 42.218 -0.188 RESID 87 (Y): H 9.310 9.310 8.827 0.483 RESID 88 (G): N 112.300 112.300 109.517 2.783 RESID 88 (G): C 170.620 170.620 171.906 -1.286 RESID 88 (G): CA 44.400 44.400 43.446 0.954 RESID 88 (G): H 8.000 8.000 8.958 -0.958 RESID 89 (K): N 122.410 122.410 123.920 -1.510 RESID 89 (K): CA 54.480 54.480 54.457 0.023 RESID 89 (K): H 8.230 8.230 8.305 -0.075 RESID 90 (F): C 175.190 175.190 173.471 1.719 RESID 90 (F): CA 55.030 55.030 57.269 -2.239 RESID 90 (F): CB 40.510 40.510 41.878 -1.368 RESID 91 (Q): N 122.380 122.380 125.678 -3.298 RESID 91 (Q): CA 55.330 55.330 54.478 0.852 RESID 91 (Q): CB 29.700 29.700 32.423 -2.723 RESID 91 (Q): H 8.370 8.370 7.950 0.420 RESID 94 (E): N 175.780 175.780 121.778 54.002 RESID 94 (E): CA 57.030 57.030 58.403 -1.373 RESID 94 (E): CB 29.460 29.460 30.320 -0.860 RESID 95 (Y): N 120.240 120.240 115.116 5.124 RESID 95 (Y): CA 55.290 55.290 59.108 -3.818 RESID 95 (Y): CB 37.730 37.730 38.930 -1.200 RESID 95 (Y): H 7.830 7.830 7.820 0.010 RESID 97 (T): CA 62.210 62.210 61.550 0.660 RESID 97 (T): H 174.320 174.320 8.295 166.025 RESID 98 (Y): N 122.540 122.540 123.599 -1.059 RESID 98 (Y): C 175.000 175.000 175.375 -0.375 RESID 98 (Y): CA 57.530 57.530 59.111 -1.581 RESID 98 (Y): CB 38.350 38.350 38.806 -0.456 RESID 98 (Y): H 8.040 8.040 8.302 -0.262 RESID 101 (D): CA 54.020 54.020 53.544 0.476 RESID 101 (D): CB 39.700 39.700 43.450 -3.750 RESID 101 (D): H 176.040 176.040 8.032 168.008 RESID 102 (T): N 117.650 117.650 120.512 -2.862 RESID 102 (T): C 173.840 173.840 173.462 0.378 RESID 102 (T): CA 61.590 61.590 62.179 -0.589 RESID 102 (T): CB 69.970 69.970 71.695 -1.725 RESID 102 (T): H 8.520 8.520 8.456 0.064 RESID 103 (S): N 119.470 119.470 120.579 -1.109 RESID 103 (S): C 173.580 173.580 173.413 0.167 RESID 103 (S): CA 57.310 57.310 57.402 -0.092 RESID 103 (S): H 8.240 8.240 8.607 -0.367 RESID 104 (D): N 122.250 122.250 123.693 -1.443 RESID 104 (D): C 173.100 173.100 174.310 -1.210 RESID 104 (D): CA 53.600 53.600 54.402 -0.802 RESID 104 (D): CB 44.060 44.060 43.763 0.297 RESID 104 (D): H 8.270 8.270 8.497 -0.227 RESID 105 (Y): N 116.040 116.040 121.149 -5.109 RESID 105 (Y): C 175.860 175.860 174.476 1.384 RESID 105 (Y): CA 55.550 55.550 55.597 -0.047 RESID 105 (Y): CB 41.630 41.630 41.520 0.110 RESID 105 (Y): H 8.560 8.560 8.165 0.395 RESID 106 (G): N 108.500 108.500 108.819 -0.319 RESID 106 (G): C 172.030 172.030 171.711 0.319 RESID 106 (G): CA 44.490 44.490 44.115 0.375 RESID 106 (G): H 9.190 9.190 8.349 0.841 RESID 107 (F): N 121.420 121.420 118.979 2.441 RESID 107 (F): C 175.430 175.430 175.411 0.019 RESID 107 (F): CA 57.540 57.540 56.814 0.726 RESID 107 (F): CB 40.200 40.200 41.657 -1.457 RESID 107 (F): H 8.860 8.860 8.587 0.273 RESID 108 (S): N 123.250 123.250 118.783 4.467 RESID 108 (S): C 171.430 171.430 173.097 -1.667 RESID 108 (S): CA 56.100 56.100 56.428 -0.328 RESID 108 (S): CB 65.720 65.720 66.074 -0.354 RESID 108 (S): H 8.110 8.110 8.918 -0.808 RESID 109 (Y): N 117.840 117.840 124.111 -6.271 RESID 109 (Y): C 173.560 173.560 173.971 -0.411 RESID 109 (Y): CA 55.320 55.320 56.531 -1.211 RESID 109 (Y): CB 39.560 39.560 42.799 -3.239 RESID 109 (Y): H 8.480 8.480 8.460 0.020 RESID 110 (G): N 106.400 106.400 110.987 -4.587 RESID 110 (G): C 171.350 171.350 171.210 0.140 RESID 110 (G): CA 46.160 46.160 44.024 2.136 RESID 110 (G): H 8.980 8.980 8.013 0.967 RESID 111 (A): N 119.140 119.140 121.180 -2.040 RESID 111 (A): C 174.640 174.640 174.818 -0.178 RESID 111 (A): CA 50.970 50.970 50.101 0.869 RESID 111 (A): CB 22.150 22.150 22.777 -0.627 RESID 111 (A): H 8.390 8.390 8.091 0.299 RESID 112 (G): N 106.070 106.070 106.375 -0.305 RESID 112 (G): C 169.770 169.770 171.339 -1.569 RESID 112 (G): CA 45.270 45.270 44.296 0.974 RESID 112 (G): H 7.820 7.820 7.409 0.411 RESID 113 (L): N 116.370 116.370 120.313 -3.943 RESID 113 (L): C 175.090 175.090 174.969 0.121 RESID 113 (L): CA 52.690 52.690 52.387 0.303 RESID 113 (L): CB 46.560 46.560 45.414 1.146 RESID 113 (L): H 8.930 8.930 8.202 0.728 RESID 114 (Q): N 115.860 115.860 119.926 -4.066 RESID 114 (Q): C 176.910 176.910 174.578 2.332 RESID 114 (Q): CA 53.730 53.730 54.390 -0.660 RESID 114 (Q): CB 33.290 33.290 33.046 0.244 RESID 114 (Q): H 7.860 7.860 7.874 -0.014 RESID 115 (F): N 126.580 126.580 125.004 1.576 RESID 115 (F): C 175.740 175.740 174.514 1.226 RESID 115 (F): CA 55.200 55.200 56.833 -1.633 RESID 115 (F): CB 43.370 43.370 41.046 2.324 RESID 115 (F): H 9.750 9.750 8.864 0.886 RESID 116 (N): N 119.920 119.920 123.409 -3.489 RESID 116 (N): CA 51.200 51.200 51.401 -0.201 RESID 116 (N): CB 40.650 40.650 40.141 0.510 RESID 116 (N): H 9.450 9.450 8.936 0.514 RESID 117 (P): CA 63.700 63.700 61.752 1.948 RESID 118 (M): N 110.530 110.530 118.737 -8.207 RESID 118 (M): C 176.130 176.130 176.769 -0.639 RESID 118 (M): CA 53.980 53.980 56.701 -2.721 RESID 118 (M): CB 36.310 36.310 32.797 3.513 RESID 118 (M): H 7.310 7.310 8.376 -1.066 RESID 119 (E): N 120.320 120.320 117.629 2.691 RESID 119 (E): C 176.810 176.810 177.116 -0.306 RESID 119 (E): CA 59.600 59.600 57.312 2.288 RESID 119 (E): CB 29.150 29.150 28.852 0.298 RESID 119 (E): H 9.120 9.120 8.847 0.273 RESID 120 (N): N 112.490 112.490 117.780 -5.290 RESID 120 (N): C 174.080 174.080 176.103 -2.023 RESID 120 (N): CA 53.400 53.400 55.520 -2.120 RESID 120 (N): CB 38.830 38.830 37.681 1.149 RESID 120 (N): H 8.430 8.430 8.663 -0.233 RESID 121 (V): N 117.760 117.760 119.249 -1.489 RESID 121 (V): C 174.750 174.750 175.443 -0.693 RESID 121 (V): CA 60.690 60.690 62.834 -2.144 RESID 121 (V): CB 34.900 34.900 29.739 5.161 RESID 121 (V): H 7.500 7.500 7.297 0.203 RESID 122 (A): N 127.190 127.190 123.683 3.507 RESID 122 (A): C 175.140 175.140 175.342 -0.202 RESID 122 (A): CA 49.390 49.390 50.856 -1.466 RESID 122 (A): CB 22.820 22.820 22.161 0.659 RESID 122 (A): H 8.230 8.230 7.365 0.865 RESID 123 (L): N 120.270 120.270 122.818 -2.548 RESID 123 (L): C 174.310 174.310 175.278 -0.968 RESID 123 (L): CA 53.660 53.660 54.348 -0.688 RESID 123 (L): CB 44.510 44.510 46.058 -1.548 RESID 123 (L): H 8.910 8.910 8.187 0.723 RESID 124 (D): N 127.350 127.350 120.222 7.128 RESID 124 (D): C 171.830 171.830 174.295 -2.465 RESID 124 (D): CA 53.820 53.820 52.628 1.192 RESID 124 (D): CB 47.490 47.490 44.949 2.541 RESID 124 (D): H 8.580 8.580 8.190 0.390 RESID 125 (F): N 123.390 123.390 122.027 1.363 RESID 125 (F): C 174.130 174.130 174.600 -0.470 RESID 125 (F): CA 55.660 55.660 56.212 -0.552 RESID 125 (F): CB 42.700 42.700 43.077 -0.377 RESID 125 (F): H 8.670 8.670 8.484 0.186 RESID 126 (S): N 118.680 118.680 115.794 2.886 RESID 126 (S): C 169.980 169.980 172.252 -2.272 RESID 126 (S): CA 58.120 58.120 56.797 1.323 RESID 126 (S): CB 66.950 66.950 66.383 0.567 RESID 126 (S): H 9.390 9.390 8.363 1.027 RESID 127 (Y): N 119.080 119.080 124.955 -5.875 RESID 127 (Y): C 174.390 174.390 173.383 1.007 RESID 127 (Y): CA 55.440 55.440 56.130 -0.691 RESID 127 (Y): CB 43.100 43.100 43.025 0.075 RESID 127 (Y): H 8.610 8.610 8.665 -0.055 RESID 128 (E): N 130.070 130.070 125.702 4.368 RESID 128 (E): C 172.590 172.590 174.395 -1.805 RESID 128 (E): CA 54.130 54.130 54.005 0.125 RESID 128 (E): CB 33.500 33.500 33.793 -0.293 RESID 128 (E): H 8.510 8.510 8.154 0.356 RESID 129 (Q): N 128.670 128.670 123.847 4.823 RESID 129 (Q): C 173.690 173.690 175.092 -1.402 RESID 129 (Q): CA 53.210 53.210 53.737 -0.527 RESID 129 (Q): CB 31.050 31.050 33.336 -2.286 RESID 129 (Q): H 9.330 9.330 8.717 0.613 RESID 130 (S): N 118.630 118.630 118.218 0.412 RESID 130 (S): C 174.210 174.210 174.189 0.021 RESID 130 (S): CA 56.450 56.450 57.260 -0.810 RESID 130 (S): CB 66.260 66.260 65.230 1.030 RESID 130 (S): H 8.580 8.580 8.193 0.387 RESID 131 (R): N 126.850 126.850 122.956 3.894 RESID 131 (R): C 174.740 174.740 176.492 -1.752 RESID 131 (R): CA 55.340 55.340 55.691 -0.351 RESID 131 (R): CB 30.910 30.910 31.588 -0.678 RESID 131 (R): H 7.690 7.690 8.795 -1.105 RESID 132 (I): N 129.470 129.470 120.163 9.307 RESID 132 (I): C 175.500 175.500 176.088 -0.588 RESID 132 (I): CA 58.890 58.890 60.876 -1.986 RESID 132 (I): CB 38.320 38.320 37.018 1.302 RESID 132 (I): H 8.730 8.730 8.526 0.204 RESID 133 (R): N 127.220 127.220 127.171 0.049 RESID 133 (R): CA 58.110 58.110 55.227 2.883 RESID 133 (R): CB 27.320 27.320 30.756 -3.436 RESID 133 (R): H 9.400 9.400 8.304 1.096 RESID 134 (S): C 173.290 173.290 173.330 -0.040 RESID 134 (S): CA 58.490 58.490 60.227 -1.737 RESID 134 (S): CB 62.860 62.860 63.060 -0.200 RESID 135 (V): N 124.810 124.810 114.726 10.084 RESID 135 (V): C 174.650 174.650 174.138 0.512 RESID 135 (V): CA 61.870 61.870 60.835 1.035 RESID 135 (V): CB 32.060 32.060 34.654 -2.595 RESID 135 (V): H 8.270 8.270 7.268 1.002 RESID 136 (D): N 127.750 127.750 124.276 3.474 RESID 136 (D): C 175.130 175.130 175.668 -0.538 RESID 136 (D): CA 54.220 54.220 52.755 1.465 RESID 136 (D): CB 41.750 41.750 42.917 -1.167 RESID 136 (D): H 8.010 8.010 8.335 -0.325 RESID 137 (V): N 124.520 124.520 124.680 -0.160 RESID 137 (V): C 174.690 174.690 175.000 -0.310 RESID 137 (V): CA 60.450 60.450 60.852 -0.402 RESID 137 (V): CB 32.800 32.800 32.773 0.027 RESID 137 (V): H 8.720 8.720 7.774 0.946 RESID 138 (G): N 116.920 116.920 114.616 2.304 RESID 138 (G): C 172.930 172.930 172.983 -0.053 RESID 138 (G): CA 44.480 44.480 44.358 0.122 RESID 138 (G): H 8.240 8.240 8.591 -0.351 RESID 139 (T): N 125.070 125.070 122.088 2.982 RESID 139 (T): C 171.920 171.920 172.638 -0.718 RESID 139 (T): CA 60.890 60.890 61.395 -0.505 RESID 139 (T): CB 70.290 70.290 71.873 -1.583 RESID 139 (T): H 8.710 8.710 7.939 0.771 RESID 140 (W): N 125.840 125.840 130.512 -4.672 RESID 140 (W): C 175.070 175.070 173.825 1.245 RESID 140 (W): CA 55.130 55.130 56.136 -1.006 RESID 140 (W): CB 32.100 32.100 32.578 -0.478 RESID 140 (W): H 8.330 8.330 8.577 -0.247 RESID 141 (I): N 123.240 123.240 127.227 -3.987 RESID 141 (I): C 174.870 174.870 172.583 2.287 RESID 141 (I): CA 60.390 60.390 58.438 1.952 RESID 141 (I): CB 40.630 40.630 42.317 -1.687 RESID 141 (I): H 8.980 8.980 8.102 0.878 RESID 142 (A): N 127.680 127.680 128.422 -0.742 RESID 142 (A): C 175.700 175.700 175.412 0.288 RESID 142 (A): CA 50.530 50.530 49.667 0.863 RESID 142 (A): CB 22.210 22.210 22.344 -0.134 RESID 142 (A): H 8.350 8.350 8.179 0.171 RESID 143 (G): N 109.030 109.030 109.013 0.017 RESID 143 (G): C 172.090 172.090 171.719 0.371 RESID 143 (G): CA 45.430 45.430 44.125 1.305 RESID 143 (G): H 9.520 9.520 8.181 1.339 RESID 144 (V): N 114.110 114.110 120.147 -6.037 RESID 144 (V): C 174.010 174.010 175.135 -1.125 RESID 144 (V): CA 58.270 58.270 59.498 -1.228 RESID 144 (V): CB 35.490 35.490 34.773 0.718 RESID 144 (V): H 8.750 8.750 8.437 0.313 RESID 145 (G): N 107.360 107.360 112.744 -5.384 RESID 145 (G): C 171.210 171.210 171.574 -0.364 RESID 145 (G): CA 46.770 46.770 44.909 1.861 RESID 145 (G): H 8.590 8.590 8.618 -0.028 RESID 146 (Y): N 121.960 121.960 115.300 6.660 RESID 146 (Y): C 172.440 172.440 173.671 -1.231 RESID 146 (Y): CA 55.250 55.250 54.983 0.268 RESID 146 (Y): CB 44.270 44.270 41.269 3.001 RESID 146 (Y): H 8.370 8.370 7.719 0.651 RESID 147 (R): N 129.590 129.590 120.388 9.202 RESID 147 (R): C 173.850 173.850 175.993 -2.143 RESID 147 (R): CA 53.360 53.360 54.690 -1.330 RESID 147 (R): CB 32.420 32.420 33.262 -0.842 RESID 147 (R): H 7.690 7.690 8.339 -0.649 N HA C CA CB H RESID 3 (S): 5.915 ----- -0.385 -0.796 -0.637 0.527 RESID 4 (T): 2.604 ----- 1.737 1.562 -0.628 0.484 RESID 5 (V): 7.291 ----- 0.239 -1.121 -0.318 1.000 RESID 6 (T): -6.090 ----- -0.240 -2.367 -0.783 0.650 RESID 7 (G): -5.420 ----- 0.724 0.747 ----- 0.546 RESID 8 (G): -2.498 ----- 1.496 1.668 ----- 1.594 RESID 9 (Y): 3.322 ----- -1.889 0.608 -1.325 0.265 RESID 10 (A): 5.163 ----- -1.887 -1.433 -0.499 -2.164 RESID 11 (Q): -1.635 ----- 0.266 0.237 -0.572 -0.262 RESID 12 (S): 5.642 ----- -1.226 1.057 -0.561 0.482 RESID 13 (D): -3.355 ----- -0.061 -1.669 0.733 0.882 RESID 14 (A): 2.586 ----- -0.480 -1.629 -0.943 0.439 RESID 15 (Q): 0.545 ----- 0.269 2.508 -2.481 -0.260 RESID 16 (G): 3.317 ----- 0.418 -0.619 ----- 0.120 RESID 17 (Q): 0.570 ----- 0.879 -2.343 5.728 -0.801 RESID 18 (M): 3.221 ----- 0.976 1.742 -0.412 0.604 RESID 19 (N): -1.177 ----- 0.143 0.134 0.168 -0.436 RESID 20 (K): 1.272 ----- 0.513 -0.294 -2.297 0.067 RESID 21 (M): 3.328 ----- 0.495 0.143 -3.080 0.420 RESID 22 (G): 3.776 ----- 1.638 -0.201 ----- 0.007 RESID 23 (G): 10.818 ----- 0.118 2.155 ----- -0.247 RESID 24 (F): -2.188 ----- -1.863 -1.053 0.559 0.616 RESID 25 (N): -5.834 ----- -0.936 -0.842 4.276 0.842 RESID 26 (L): 2.039 ----- 1.466 0.088 0.803 0.994 RESID 27 (K): -4.682 ----- 0.923 1.232 0.362 0.556 RESID 28 (Y): 2.131 ----- -2.228 0.053 -0.620 0.030 RESID 29 (R): 9.319 ----- -2.241 -0.763 -0.897 0.420 RESID 30 (Y): 3.535 ----- 0.539 -0.470 1.109 0.725 RESID 31 (E): 5.079 ----- -1.495 -1.456 1.842 -0.066 RESID 32 (E): -2.706 ----- 1.086 -0.319 -1.804 0.572 RESID 33 (D): 0.544 ----- 0.603 1.950 -1.802 0.182 RESID 34 (N): -1.825 ----- -1.955 -1.878 -0.872 -0.113 RESID 35 (S): 0.353 ----- ----- -3.811 1.726 -0.785 RESID 36 (P): ----- ----- ----- 1.390 -1.003 ----- RESID 37 (L): 0.090 ----- -1.107 -0.649 0.966 -0.517 RESID 38 (G): 7.796 ----- -0.737 0.223 ----- 0.877 RESID 39 (V): -8.499 ----- -3.620 -2.827 2.601 -0.588 RESID 40 (I): -1.589 ----- -3.368 -0.938 3.151 0.717 RESID 41 (G): -1.391 ----- 0.372 -0.871 ----- 0.608 RESID 42 (S): -0.970 ----- -0.420 0.146 -2.645 1.037 RESID 43 (F): 5.958 ----- -2.270 0.048 -0.044 0.659 RESID 44 (T): 11.332 ----- -1.898 0.967 -1.155 0.125 RESID 45 (Y): 2.809 ----- -1.572 -0.397 -1.077 -0.400 RESID 46 (T): -2.224 ----- -2.286 -2.208 0.938 0.171 RESID 47 (E): -11.366 ----- ----- -0.499 -1.782 -0.782 RESID 49 (S): ----- ----- ----- 0.749 -1.044 166.041 RESID 50 (R): 3.086 ----- -0.038 0.009 0.150 0.288 RESID 51 (T): -1.365 ----- -0.021 -1.686 ----- -0.078 RESID 52 (A): ----- ----- ----- 1.323 -2.963 167.437 RESID 53 (S): -2.827 ----- 0.197 0.168 -1.228 -0.526 RESID 54 (S): -2.429 ----- -1.561 -2.009 -0.226 -0.493 RESID 55 (G): 5.495 ----- ----- -0.313 ----- 0.343 RESID 56 (D): ----- ----- ----- -0.256 -0.390 167.932 RESID 57 (Y): -1.037 ----- ----- -3.655 1.255 -0.081 RESID 59 (K): ----- ----- ----- -1.661 0.931 ----- RESID 60 (N): 4.488 ----- 1.849 -1.656 2.314 -0.393 RESID 61 (Q): -0.905 ----- -1.312 0.690 1.824 1.076 RESID 62 (Y): 0.239 ----- -3.889 1.128 -2.224 0.622 RESID 63 (Y): 3.469 ----- -1.076 -1.627 -0.688 -0.545 RESID 64 (G): -2.378 ----- 1.983 0.502 ----- 0.071 RESID 65 (I): 3.248 ----- -0.654 -0.048 -0.878 0.699 RESID 66 (T): -1.431 ----- -0.578 -0.783 1.541 0.521 RESID 67 (A): -4.223 ----- 1.205 0.848 -0.668 0.881 RESID 68 (G): -2.560 ----- ----- 1.342 ----- 0.790 RESID 69 (P): ----- ----- ----- -0.157 -0.301 ----- RESID 70 (A): -6.987 ----- -0.296 -1.874 0.188 -0.815 RESID 71 (Y): 1.004 ----- 0.245 -1.464 -0.964 0.711 RESID 72 (R): 8.289 ----- -0.520 1.520 -0.575 1.069 RESID 73 (I): 4.677 ----- -1.053 2.226 -1.197 -0.150 RESID 74 (N): -11.109 ----- -1.032 -3.680 -1.204 -0.965 RESID 75 (D): -4.266 ----- 0.637 1.329 -0.657 0.058 RESID 76 (W): -4.604 ----- -0.096 -0.211 0.089 0.319 RESID 77 (A): 2.240 ----- -1.382 -1.067 1.954 -0.623 RESID 78 (S): 2.821 ----- -2.449 -0.655 -0.108 0.754 RESID 79 (I): -6.301 ----- -0.648 -1.455 0.406 0.543 RESID 80 (Y): -5.335 ----- -0.328 0.584 -0.466 0.090 RESID 81 (G): -1.679 ----- -1.323 -0.086 ----- -0.110 RESID 82 (V): -7.605 ----- 0.324 -1.279 -0.194 0.152 RESID 83 (V): -1.670 ----- -0.284 0.245 1.177 0.568 RESID 84 (G): -2.861 ----- -0.088 2.459 ----- -0.137 RESID 85 (V): 2.247 ----- -1.405 0.639 0.626 0.892 RESID 86 (G): -2.390 ----- 0.221 -0.506 ----- 0.497 RESID 87 (Y): 1.205 ----- -1.450 -0.204 -0.188 0.483 RESID 88 (G): 2.783 ----- -1.286 0.954 ----- -0.958 RESID 89 (K): -1.510 ----- ----- 0.023 ----- -0.075 RESID 90 (F): ----- ----- 1.719 -2.239 -1.368 ----- RESID 91 (Q): -3.298 ----- ----- 0.852 -2.723 0.420 RESID 94 (E): 54.002 ----- ----- -1.373 -0.860 ----- RESID 95 (Y): 5.124 ----- ----- -3.818 -1.200 0.010 RESID 97 (T): ----- ----- ----- 0.660 ----- 166.025 RESID 98 (Y): -1.059 ----- -0.375 -1.581 -0.456 -0.262 RESID 101 (D): ----- ----- ----- 0.476 -3.750 168.008 RESID 102 (T): -2.862 ----- 0.378 -0.589 -1.725 0.064 RESID 103 (S): -1.109 ----- 0.167 -0.092 ----- -0.367 RESID 104 (D): -1.443 ----- -1.210 -0.802 0.297 -0.227 RESID 105 (Y): -5.109 ----- 1.384 -0.047 0.110 0.395 RESID 106 (G): -0.319 ----- 0.319 0.375 ----- 0.841 RESID 107 (F): 2.441 ----- 0.019 0.726 -1.457 0.273 RESID 108 (S): 4.467 ----- -1.667 -0.328 -0.354 -0.808 RESID 109 (Y): -6.271 ----- -0.411 -1.211 -3.239 0.020 RESID 110 (G): -4.587 ----- 0.140 2.136 ----- 0.967 RESID 111 (A): -2.040 ----- -0.178 0.869 -0.627 0.299 RESID 112 (G): -0.305 ----- -1.569 0.974 ----- 0.411 RESID 113 (L): -3.943 ----- 0.121 0.303 1.146 0.728 RESID 114 (Q): -4.066 ----- 2.332 -0.660 0.244 -0.014 RESID 115 (F): 1.576 ----- 1.226 -1.633 2.324 0.886 RESID 116 (N): -3.489 ----- ----- -0.201 0.510 0.514 RESID 117 (P): ----- ----- ----- 1.948 ----- ----- RESID 118 (M): -8.207 ----- -0.639 -2.721 3.513 -1.066 RESID 119 (E): 2.691 ----- -0.306 2.288 0.298 0.273 RESID 120 (N): -5.290 ----- -2.023 -2.120 1.149 -0.233 RESID 121 (V): -1.489 ----- -0.693 -2.144 5.161 0.203 RESID 122 (A): 3.507 ----- -0.202 -1.466 0.659 0.865 RESID 123 (L): -2.548 ----- -0.968 -0.688 -1.548 0.723 RESID 124 (D): 7.128 ----- -2.465 1.192 2.541 0.390 RESID 125 (F): 1.363 ----- -0.470 -0.552 -0.377 0.186 RESID 126 (S): 2.886 ----- -2.272 1.323 0.567 1.027 RESID 127 (Y): -5.875 ----- 1.007 -0.691 0.075 -0.055 RESID 128 (E): 4.368 ----- -1.805 0.125 -0.293 0.356 RESID 129 (Q): 4.823 ----- -1.402 -0.527 -2.286 0.613 RESID 130 (S): 0.412 ----- 0.021 -0.810 1.030 0.387 RESID 131 (R): 3.894 ----- -1.752 -0.351 -0.678 -1.105 RESID 132 (I): 9.307 ----- -0.588 -1.986 1.302 0.204 RESID 133 (R): 0.049 ----- ----- 2.883 -3.436 1.096 RESID 134 (S): ----- ----- -0.040 -1.737 -0.200 ----- RESID 135 (V): 10.084 ----- 0.512 1.035 -2.595 1.002 RESID 136 (D): 3.474 ----- -0.538 1.465 -1.167 -0.325 RESID 137 (V): -0.160 ----- -0.310 -0.402 0.027 0.946 RESID 138 (G): 2.304 ----- -0.053 0.122 ----- -0.351 RESID 139 (T): 2.982 ----- -0.718 -0.505 -1.583 0.771 RESID 140 (W): -4.672 ----- 1.245 -1.006 -0.478 -0.247 RESID 141 (I): -3.987 ----- 2.287 1.952 -1.687 0.878 RESID 142 (A): -0.742 ----- 0.288 0.863 -0.134 0.171 RESID 143 (G): 0.017 ----- 0.371 1.305 ----- 1.339 RESID 144 (V): -6.037 ----- -1.125 -1.228 0.718 0.313 RESID 145 (G): -5.384 ----- -0.364 1.861 ----- -0.028 RESID 146 (Y): 6.660 ----- -1.231 0.268 3.001 0.651 RESID 147 (R): 9.202 ----- -2.143 -1.330 -0.842 -0.649 DATA CS_STAT_INFO N RMS: 6.580 ppm Count: 128 Average Difference: -0.601 +/- 6.578 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 119 Average Difference: 0.417 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 139 Average Difference: 0.227 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 114 Average Difference: 0.141 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 32.526 ppm Count: 132 Average Difference: -6.540 +/- 31.983 ppm