For BMRB entry 18713: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 3.931 0.244 RESID 2 (I): CA 61.880 61.880 63.476 -1.596 RESID 2 (I): CB 37.770 37.770 38.002 -0.232 RESID 3 (S): N 116.020 116.020 114.512 1.508 RESID 3 (S): HA 4.435 4.435 4.320 0.115 RESID 3 (S): CA 59.590 59.590 60.098 -0.508 RESID 3 (S): CB 63.640 63.640 63.386 0.254 RESID 3 (S): H 7.913 7.913 8.052 -0.139 RESID 4 (K): N 120.030 120.030 119.383 0.647 RESID 4 (K): HA 4.380 4.380 4.411 -0.031 RESID 4 (K): CA 56.150 56.150 55.685 0.465 RESID 4 (K): CB 32.850 32.850 34.434 -1.584 RESID 4 (K): H 7.979 7.979 7.534 0.445 RESID 7 (F): HA 4.023 4.023 4.137 -0.114 RESID 7 (F): C 176.700 176.700 176.524 0.176 RESID 7 (F): CA 63.150 63.150 60.713 2.437 RESID 7 (F): CB 39.880 39.880 38.594 1.286 RESID 8 (A): N 121.230 121.230 122.096 -0.866 RESID 8 (A): HA 3.920 3.920 3.699 0.221 RESID 8 (A): C 178.010 178.010 179.497 -1.487 RESID 8 (A): CA 55.630 55.630 55.105 0.525 RESID 8 (A): CB 17.750 17.750 18.141 -0.391 RESID 8 (A): H 8.715 8.715 7.896 0.819 RESID 9 (R): N 118.910 118.910 118.230 0.680 RESID 9 (R): HA 4.081 4.081 3.888 0.193 RESID 9 (R): C 177.790 177.790 178.882 -1.092 RESID 9 (R): CA 58.700 58.700 59.477 -0.777 RESID 9 (R): CB 30.120 30.120 30.143 -0.023 RESID 9 (R): H 7.618 7.618 7.522 0.096 RESID 10 (L): N 120.830 120.830 120.621 0.209 RESID 10 (L): HA 4.233 4.233 3.920 0.313 RESID 10 (L): C 177.780 177.780 178.754 -0.974 RESID 10 (L): CA 57.680 57.680 57.930 -0.250 RESID 10 (L): CB 41.680 41.680 41.774 -0.094 RESID 10 (L): H 7.752 7.752 8.219 -0.467 RESID 11 (V): N 117.150 117.150 119.261 -2.111 RESID 11 (V): HA 3.425 3.425 3.322 0.103 RESID 11 (V): C 177.830 177.830 178.099 -0.269 RESID 11 (V): CA 66.930 66.930 66.965 -0.035 RESID 11 (V): CB 31.520 31.520 31.141 0.379 RESID 11 (V): H 8.180 8.180 8.363 -0.183 RESID 12 (K): N 121.880 121.880 119.739 2.141 RESID 12 (K): HA 3.998 3.998 3.871 0.127 RESID 12 (K): C 176.790 176.790 178.815 -2.025 RESID 12 (K): CA 58.950 58.950 59.880 -0.930 RESID 12 (K): CB 32.120 32.120 31.874 0.246 RESID 12 (K): H 7.668 7.668 8.189 -0.521 RESID 13 (E): N 118.250 118.250 119.445 -1.195 RESID 13 (E): HA 4.085 4.085 3.894 0.191 RESID 13 (E): C 179.280 179.280 178.844 0.436 RESID 13 (E): CA 59.650 59.650 59.362 0.288 RESID 13 (E): CB 29.770 29.770 29.492 0.278 RESID 13 (E): H 8.149 8.149 8.020 0.129 RESID 14 (V): N 117.450 117.450 119.412 -1.962 RESID 14 (V): HA 4.007 4.007 3.454 0.553 RESID 14 (V): C 178.350 178.350 177.729 0.621 RESID 14 (V): CA 66.220 66.220 66.324 -0.104 RESID 14 (V): CB 31.250 31.250 31.063 0.187 RESID 14 (V): H 7.974 7.974 7.989 -0.015 RESID 15 (T): N 113.780 113.780 116.806 -3.026 RESID 15 (T): HA 3.771 3.771 3.510 0.261 RESID 15 (T): C 178.190 178.190 176.082 2.108 RESID 15 (T): CA 66.990 66.990 67.401 -0.411 RESID 15 (T): CB 68.590 68.590 68.575 0.015 RESID 15 (T): H 8.569 8.569 8.101 0.468 RESID 16 (D): N 123.420 123.420 121.382 2.038 RESID 16 (D): HA 4.545 4.545 4.348 0.197 RESID 16 (D): C 178.450 178.450 178.029 0.421 RESID 16 (D): CA 57.410 57.410 57.281 0.130 RESID 16 (D): CB 39.880 39.880 39.963 -0.083 RESID 16 (D): H 8.664 8.664 8.258 0.406 RESID 17 (E): N 120.180 120.180 118.198 1.982 RESID 17 (E): HA 4.089 4.089 4.093 -0.004 RESID 17 (E): C 178.220 178.220 179.734 -1.514 RESID 17 (E): CA 59.050 59.050 58.879 0.171 RESID 17 (E): CB 28.850 28.850 29.410 -0.560 RESID 17 (E): H 7.705 7.705 7.435 0.270 RESID 18 (F): N 117.450 117.450 118.642 -1.192 RESID 18 (F): HA 4.396 4.396 4.532 -0.136 RESID 18 (F): C 177.130 177.130 178.059 -0.929 RESID 18 (F): CA 60.720 60.720 58.196 2.524 RESID 18 (F): CB 39.880 39.880 38.209 1.671 RESID 18 (F): H 7.911 7.911 7.495 0.415 RESID 19 (T): N 115.450 115.450 114.013 1.437 RESID 19 (T): HA 4.510 4.510 4.371 0.139 RESID 19 (T): C 175.160 175.160 174.930 0.230 RESID 19 (T): CA 63.880 63.880 63.258 0.623 RESID 19 (T): CB 69.450 69.450 68.664 0.786 RESID 19 (T): H 8.270 8.270 8.699 -0.429 RESID 20 (T): N 114.370 114.370 116.826 -2.456 RESID 20 (T): HA 4.262 4.262 4.039 0.223 RESID 20 (T): C 175.280 175.280 175.016 0.264 RESID 20 (T): CA 63.850 63.850 64.950 -1.100 RESID 20 (T): CB 69.250 69.250 68.534 0.716 RESID 20 (T): H 7.974 7.974 7.501 0.473 RESID 21 (K): N 119.710 119.710 119.885 -0.175 RESID 21 (K): HA 4.291 4.291 4.263 0.028 RESID 21 (K): C 176.070 176.070 176.777 -0.707 RESID 21 (K): CA 57.180 57.180 56.478 0.702 RESID 21 (K): CB 32.830 32.830 31.883 0.947 RESID 21 (K): H 7.519 7.519 7.860 -0.341 RESID 22 (D): N 119.020 119.020 121.171 -2.151 RESID 22 (D): HA 4.730 4.730 4.603 0.127 RESID 22 (D): C 175.080 175.080 176.513 -1.433 RESID 22 (D): CA 53.770 53.770 53.719 0.051 RESID 22 (D): CB 39.990 39.990 39.346 0.644 RESID 22 (D): H 7.841 7.841 7.604 0.237 RESID 23 (Q): N 120.720 120.720 117.977 2.743 RESID 23 (Q): HA 4.425 4.425 4.144 0.281 RESID 23 (Q): C 175.860 175.860 176.529 -0.669 RESID 23 (Q): CA 57.530 57.530 58.071 -0.541 RESID 23 (Q): CB 29.050 29.050 28.957 0.093 RESID 23 (Q): H 8.313 8.313 8.452 -0.139 RESID 24 (D): N 119.150 119.150 114.340 4.810 RESID 24 (D): HA 4.655 4.655 4.741 -0.086 RESID 24 (D): C 174.840 174.840 174.413 0.427 RESID 24 (D): CA 54.560 54.560 53.889 0.671 RESID 24 (D): CB 41.290 41.290 42.758 -1.468 RESID 24 (D): H 8.313 8.313 8.183 0.130 RESID 25 (L): N 121.240 121.240 120.928 0.312 RESID 25 (L): HA 4.602 4.602 4.231 0.371 RESID 25 (L): C 176.550 176.550 176.739 -0.189 RESID 25 (L): CA 55.060 55.060 55.925 -0.865 RESID 25 (L): CB 43.520 43.520 42.738 0.782 RESID 25 (L): H 7.572 7.572 8.050 -0.478 RESID 26 (R): N 123.560 123.560 119.890 3.670 RESID 26 (R): HA 4.787 4.787 4.656 0.131 RESID 26 (R): C 174.040 174.040 174.506 -0.466 RESID 26 (R): CA 54.010 54.010 54.907 -0.897 RESID 26 (R): CB 33.170 33.170 33.298 -0.128 RESID 26 (R): H 8.385 8.385 8.413 -0.028 RESID 27 (W): N 121.230 121.230 125.872 -4.642 RESID 27 (W): HA 4.608 4.608 4.849 -0.241 RESID 27 (W): C 176.280 176.280 176.544 -0.264 RESID 27 (W): CA 56.110 56.110 57.128 -1.018 RESID 27 (W): CB 30.350 30.350 29.744 0.606 RESID 27 (W): H 8.824 8.824 8.797 0.027 RESID 28 (Q): N 122.270 122.270 125.120 -2.850 RESID 28 (Q): HA 4.163 4.163 4.613 -0.450 RESID 28 (Q): C 176.280 176.280 177.222 -0.942 RESID 28 (Q): CA 56.850 56.850 54.433 2.417 RESID 28 (Q): CB 32.830 32.830 29.555 3.275 RESID 28 (Q): H 8.427 8.427 7.921 0.506 RESID 29 (S): HA 4.276 4.276 4.233 0.043 RESID 29 (S): CA 63.180 63.180 61.975 1.205 RESID 29 (S): CB 62.930 62.930 63.102 -0.172 RESID 30 (M): HA 4.430 4.430 4.203 0.227 RESID 30 (M): C 178.450 178.450 178.057 0.393 RESID 30 (M): CA 57.760 57.760 57.773 -0.013 RESID 30 (M): CB 32.120 32.120 31.237 0.883 RESID 31 (A): N 122.750 122.750 122.501 0.249 RESID 31 (A): HA 4.015 4.015 3.831 0.184 RESID 31 (A): C 178.090 178.090 179.895 -1.805 RESID 31 (A): CA 55.430 55.430 55.201 0.229 RESID 31 (A): CB 18.590 18.590 17.323 1.267 RESID 31 (A): H 7.619 7.619 8.380 -0.761 RESID 32 (I): N 117.950 117.950 118.287 -0.337 RESID 32 (I): HA 3.691 3.691 3.723 -0.032 RESID 32 (I): C 178.410 178.410 177.930 0.480 RESID 32 (I): CA 63.290 63.290 64.824 -1.534 RESID 32 (I): CB 36.120 36.120 37.829 -1.709 RESID 32 (I): H 7.503 7.503 7.265 0.238 RESID 33 (M): N 118.790 118.790 118.430 0.360 RESID 33 (M): HA 4.269 4.269 4.136 0.133 RESID 33 (M): C 177.970 177.970 178.509 -0.539 RESID 33 (M): CA 57.670 57.670 57.245 0.425 RESID 33 (M): CB 32.040 32.040 30.952 1.088 RESID 33 (M): H 8.034 8.034 7.746 0.288 RESID 34 (A): N 122.470 122.470 121.886 0.584 RESID 34 (A): HA 3.944 3.944 4.138 -0.194 RESID 34 (A): C 179.680 179.680 179.390 0.290 RESID 34 (A): CA 55.290 55.290 55.107 0.183 RESID 34 (A): CB 17.050 17.050 18.097 -1.047 RESID 34 (A): H 8.007 8.007 8.644 -0.637 RESID 35 (L): N 118.310 118.310 119.596 -1.286 RESID 35 (L): HA 3.945 3.945 4.037 -0.092 RESID 35 (L): C 179.630 179.630 179.337 0.293 RESID 35 (L): CA 57.880 57.880 58.418 -0.538 RESID 35 (L): CB 42.710 42.710 41.260 1.450 RESID 35 (L): H 8.003 8.003 7.650 0.353 RESID 36 (Q): N 122.480 122.480 118.140 4.340 RESID 36 (Q): HA 3.718 3.718 4.090 -0.372 RESID 36 (Q): C 177.850 177.850 178.936 -1.086 RESID 36 (Q): CA 60.150 60.150 58.949 1.201 RESID 36 (Q): CB 28.150 28.150 28.135 0.015 RESID 36 (Q): H 8.532 8.532 7.892 0.640 RESID 37 (E): N 120.790 120.790 120.393 0.397 RESID 37 (E): HA 4.043 4.043 4.385 -0.342 RESID 37 (E): C 179.190 179.190 179.114 0.076 RESID 37 (E): CA 59.650 59.650 59.073 0.577 RESID 37 (E): CB 28.120 28.120 29.547 -1.427 RESID 37 (E): H 8.562 8.562 8.527 0.035 RESID 38 (A): N 121.430 121.430 122.531 -1.101 RESID 38 (A): HA 4.228 4.228 4.022 0.205 RESID 38 (A): C 179.740 179.740 179.727 0.013 RESID 38 (A): CA 54.550 54.550 55.317 -0.767 RESID 38 (A): CB 19.050 19.050 18.194 0.856 RESID 38 (A): H 8.626 8.626 8.464 0.162 RESID 39 (S): N 115.350 115.350 114.452 0.898 RESID 39 (S): HA 4.159 4.159 4.241 -0.082 RESID 39 (S): C 174.490 174.490 176.934 -2.444 RESID 39 (S): CA 62.550 62.550 62.023 0.527 RESID 39 (S): CB 64.580 64.580 63.324 1.256 RESID 39 (S): H 8.160 8.160 8.188 -0.028 RESID 40 (E): N 123.380 123.380 120.654 2.726 RESID 40 (E): HA 3.545 3.545 4.179 -0.634 RESID 40 (E): C 177.080 177.080 178.609 -1.529 RESID 40 (E): CA 59.890 59.890 59.051 0.839 RESID 40 (E): CB 28.150 28.150 29.292 -1.142 RESID 40 (E): H 7.632 7.632 8.078 -0.446 RESID 41 (A): N 120.090 120.090 122.595 -2.505 RESID 41 (A): HA 4.007 4.007 4.049 -0.042 RESID 41 (A): C 180.370 180.370 179.437 0.933 RESID 41 (A): CA 54.930 54.930 54.711 0.220 RESID 41 (A): CB 18.150 18.150 17.953 0.197 RESID 41 (A): H 7.860 7.860 8.265 -0.405 RESID 42 (Y): N 120.400 120.400 119.939 0.461 RESID 42 (Y): HA 3.970 3.970 4.021 -0.051 RESID 42 (Y): C 177.220 177.220 177.602 -0.382 RESID 42 (Y): CA 60.350 60.350 62.010 -1.660 RESID 42 (Y): CB 38.450 38.450 38.617 -0.167 RESID 42 (Y): H 8.266 8.266 8.078 0.188 RESID 43 (L): N 119.630 119.630 119.360 0.270 RESID 43 (L): HA 3.812 3.812 3.897 -0.085 RESID 43 (L): C 177.790 177.790 178.777 -0.987 RESID 43 (L): CA 57.530 57.530 58.233 -0.703 RESID 43 (L): CB 41.990 41.990 41.845 0.145 RESID 43 (L): H 8.080 8.080 7.931 0.149 RESID 44 (V): N 118.320 118.320 118.793 -0.473 RESID 44 (V): HA 3.450 3.450 3.588 -0.138 RESID 44 (V): C 177.960 177.960 178.248 -0.288 RESID 44 (V): CA 67.150 67.150 66.921 0.229 RESID 44 (V): CB 31.250 31.250 30.707 0.543 RESID 44 (V): H 8.415 8.415 8.419 -0.004 RESID 45 (G): N 106.020 106.020 107.906 -1.886 RESID 45 (G): C 176.070 176.070 175.760 0.310 RESID 45 (G): CA 47.410 47.410 46.819 0.591 RESID 45 (G): H 7.747 7.747 8.046 -0.299 RESID 46 (L): N 122.340 122.340 123.814 -1.474 RESID 46 (L): HA 4.002 4.002 3.915 0.087 RESID 46 (L): C 179.520 179.520 178.528 0.992 RESID 46 (L): CA 57.410 57.410 57.118 0.292 RESID 46 (L): CB 42.350 42.350 41.919 0.431 RESID 46 (L): H 7.802 7.802 7.691 0.111 RESID 47 (L): N 118.450 118.450 120.995 -2.545 RESID 47 (L): HA 4.169 4.169 4.097 0.072 RESID 47 (L): C 178.210 178.210 178.820 -0.610 RESID 47 (L): CA 56.950 56.950 57.991 -1.041 RESID 47 (L): CB 41.850 41.850 41.415 0.435 RESID 47 (L): H 8.082 8.082 8.665 -0.583 RESID 48 (E): N 116.980 116.980 117.681 -0.701 RESID 48 (E): HA 4.142 4.142 3.956 0.186 RESID 48 (E): C 177.120 177.120 179.391 -2.271 RESID 48 (E): CA 57.450 57.450 59.464 -2.014 RESID 48 (E): CB 30.010 30.010 29.093 0.917 RESID 48 (E): H 7.870 7.870 8.568 -0.698 RESID 49 (H): N 114.660 114.660 118.275 -3.615 RESID 49 (H): HA 4.878 4.878 4.327 0.551 RESID 49 (H): C 174.070 174.070 177.861 -3.791 RESID 49 (H): CA 55.760 55.760 58.374 -2.614 RESID 49 (H): CB 29.880 29.880 30.052 -0.172 RESID 49 (H): H 7.833 7.833 8.059 -0.226 RESID 50 (T): N 113.050 113.050 113.378 -0.328 RESID 50 (T): HA 4.571 4.571 3.990 0.581 RESID 50 (T): C 173.390 173.390 176.593 -3.203 RESID 50 (T): CA 61.880 61.880 65.308 -3.428 RESID 50 (T): CB 70.350 70.350 68.506 1.844 RESID 50 (T): H 7.871 7.871 8.407 -0.536 RESID 51 (N): N 119.760 119.760 120.621 -0.861 RESID 51 (N): HA 4.868 4.868 4.506 0.362 RESID 51 (N): C 175.440 175.440 177.240 -1.800 RESID 51 (N): CA 52.870 52.870 55.875 -3.005 RESID 51 (N): CB 38.470 38.470 38.421 0.049 RESID 51 (N): H 8.477 8.477 7.837 0.640 RESID 52 (L): N 121.360 121.360 118.801 2.559 RESID 52 (L): HA 4.144 4.144 4.065 0.079 RESID 52 (L): C 177.440 177.440 179.308 -1.868 RESID 52 (L): CA 56.880 56.880 57.439 -0.559 RESID 52 (L): CB 42.240 42.240 41.914 0.326 RESID 52 (L): H 8.089 8.089 7.508 0.581 RESID 53 (L): N 119.350 119.350 120.098 -0.748 RESID 53 (L): HA 4.255 4.255 3.932 0.323 RESID 53 (L): C 177.360 177.360 178.377 -1.017 RESID 53 (L): CA 56.010 56.010 57.702 -1.692 RESID 53 (L): CB 41.770 41.770 41.061 0.709 RESID 53 (L): H 8.165 8.165 7.493 0.672 RESID 54 (A): N 122.310 122.310 120.343 1.967 RESID 54 (A): HA 4.222 4.222 4.271 -0.049 RESID 54 (A): C 177.620 177.620 179.150 -1.530 RESID 54 (A): CA 53.250 53.250 54.130 -0.880 RESID 54 (A): CB 18.820 18.820 18.521 0.299 RESID 54 (A): H 7.969 7.969 7.474 0.495 RESID 55 (L): N 117.930 117.930 117.271 0.659 RESID 55 (L): HA 4.233 4.233 3.992 0.241 RESID 55 (L): C 176.740 176.740 178.339 -1.599 RESID 55 (L): CA 55.420 55.420 57.184 -1.764 RESID 55 (L): CB 42.350 42.350 42.265 0.085 RESID 55 (L): H 7.696 7.696 7.714 -0.018 RESID 56 (H): N 117.120 117.120 114.352 2.768 RESID 56 (H): HA 4.665 4.665 4.627 0.038 RESID 56 (H): C 174.150 174.150 174.706 -0.556 RESID 56 (H): CA 55.420 55.420 56.306 -0.886 RESID 56 (H): CB 29.250 29.250 33.309 -4.059 RESID 56 (H): H 8.196 8.196 7.724 0.472 RESID 57 (L): N 120.690 120.690 121.652 -0.962 RESID 57 (L): HA 4.414 4.414 4.611 -0.197 RESID 57 (L): C 175.760 175.760 175.374 0.386 RESID 57 (L): CA 55.410 55.410 54.150 1.260 RESID 57 (L): CB 42.470 42.470 44.319 -1.849 RESID 57 (L): H 7.989 7.989 8.318 -0.329 RESID 58 (V): N 119.740 119.740 121.159 -1.419 RESID 58 (V): HA 4.485 4.485 4.471 0.014 RESID 58 (V): C 173.880 173.880 173.924 -0.044 RESID 58 (V): CA 59.520 59.520 58.351 1.169 RESID 58 (V): CB 32.710 32.710 33.768 -1.058 RESID 58 (V): H 7.848 7.848 8.344 -0.496 RESID 59 (P): HA 4.449 4.449 4.477 -0.028 RESID 59 (P): C 174.250 174.250 176.621 -2.371 RESID 59 (P): CA 63.200 63.200 63.100 0.100 RESID 59 (P): CB 32.120 32.120 32.273 -0.152 RESID 60 (R): N 121.450 121.450 124.826 -3.376 RESID 60 (R): HA 4.335 4.335 4.309 0.026 RESID 60 (R): C 176.620 176.620 177.220 -0.600 RESID 60 (R): CA 56.460 56.460 55.911 0.548 RESID 60 (R): CB 30.720 30.720 29.430 1.290 RESID 60 (R): H 8.397 8.397 8.590 -0.193 RESID 61 (G): N 110.770 110.770 111.137 -0.367 RESID 61 (G): C 174.090 174.090 174.166 -0.076 RESID 61 (G): CA 45.650 45.650 45.717 -0.066 RESID 61 (G): H 8.541 8.541 7.958 0.583 RESID 62 (S): N 115.890 115.890 114.859 1.031 RESID 62 (S): HA 4.470 4.470 4.531 -0.061 RESID 62 (S): C 174.270 174.270 174.416 -0.146 RESID 62 (S): CA 58.750 58.750 58.386 0.364 RESID 62 (S): CB 64.100 64.100 64.058 0.042 RESID 62 (S): H 8.145 8.145 7.868 0.277 RESID 63 (K): N 122.680 122.680 119.414 3.266 RESID 63 (K): HA 4.372 4.372 3.997 0.375 RESID 63 (K): C 175.950 175.950 176.194 -0.244 RESID 63 (K): CA 56.120 56.120 57.126 -1.006 RESID 63 (K): CB 32.830 32.830 30.999 1.831 RESID 63 (K): H 8.336 8.336 8.643 -0.307 RESID 64 (R): N 120.930 120.930 119.373 1.557 RESID 64 (R): HA 4.395 4.395 4.184 0.211 RESID 64 (R): C 175.550 175.550 175.536 0.014 RESID 64 (R): CA 56.350 56.350 56.370 -0.021 RESID 64 (R): CB 30.950 30.950 29.237 1.713 RESID 64 (R): H 8.187 8.187 8.508 -0.321 RESID 65 (I): N 121.120 121.120 124.152 -3.032 RESID 65 (I): HA 4.255 4.255 4.294 -0.039 RESID 65 (I): C 175.880 175.880 175.253 0.627 RESID 65 (I): CA 61.170 61.170 61.159 0.011 RESID 65 (I): CB 38.820 38.820 38.595 0.225 RESID 65 (I): H 8.165 8.165 8.572 -0.407 RESID 66 (S): N 120.720 120.720 123.754 -3.034 RESID 66 (S): HA 4.511 4.511 4.567 -0.056 RESID 66 (S): C 174.490 174.490 174.717 -0.227 RESID 66 (S): CA 58.580 58.580 57.707 0.873 RESID 66 (S): CB 64.110 64.110 63.644 0.466 RESID 66 (S): H 8.346 8.346 8.816 -0.470 RESID 67 (G): N 110.050 110.050 111.312 -1.262 RESID 67 (G): C 175.840 175.840 173.519 2.321 RESID 67 (G): CA 45.480 45.480 45.196 0.284 RESID 67 (G): H 8.275 8.275 8.451 -0.176 RESID 68 (L): N 120.990 120.990 117.238 3.752 RESID 68 (L): HA 4.492 4.492 3.980 0.512 RESID 68 (L): C 177.450 177.450 177.691 -0.241 RESID 68 (L): CA 55.410 55.410 55.050 0.360 RESID 68 (L): CB 42.710 42.710 39.999 2.711 RESID 68 (L): H 8.057 8.057 7.930 0.127 RESID 70 (Y): HA 4.039 4.039 4.122 -0.083 RESID 70 (Y): CA 61.650 61.650 62.338 -0.688 RESID 70 (Y): CB 38.250 38.250 37.324 0.926 RESID 71 (E): N 117.580 117.580 119.527 -1.947 RESID 71 (E): HA 4.173 4.173 4.093 0.080 RESID 71 (E): CA 60.120 60.120 59.708 0.412 RESID 71 (E): CB 29.080 29.080 28.871 0.209 RESID 71 (E): H 8.999 8.999 8.746 0.253 RESID 72 (E): N 119.620 119.620 120.174 -0.554 RESID 72 (E): HA 4.165 4.165 4.059 0.106 RESID 72 (E): C 178.090 178.090 179.465 -1.375 RESID 72 (E): CA 58.350 58.350 59.443 -1.093 RESID 72 (E): CB 29.880 29.880 29.744 0.136 RESID 72 (E): H 7.760 7.760 8.375 -0.615 RESID 73 (V): N 117.510 117.510 119.031 -1.521 RESID 73 (V): HA 3.757 3.757 3.705 0.052 RESID 73 (V): C 176.620 176.620 178.369 -1.749 RESID 73 (V): CA 65.450 65.450 66.474 -1.024 RESID 73 (V): CB 31.540 31.540 31.172 0.368 RESID 73 (V): H 7.869 7.869 8.610 -0.741 RESID 74 (R): N 120.440 120.440 119.873 0.567 RESID 74 (R): HA 3.649 3.649 4.019 -0.370 RESID 74 (R): C 176.860 176.860 178.614 -1.754 RESID 74 (R): CA 59.950 59.950 60.011 -0.061 RESID 74 (R): CB 30.070 30.070 30.064 0.006 RESID 74 (R): H 8.335 8.335 8.409 -0.074 RESID 75 (A): N 119.490 119.490 122.238 -2.748 RESID 75 (A): HA 4.157 4.157 4.105 0.052 RESID 75 (A): C 180.380 180.380 179.603 0.777 RESID 75 (A): CA 55.540 55.540 55.272 0.268 RESID 75 (A): CB 18.320 18.320 18.333 -0.013 RESID 75 (A): H 7.725 7.725 8.525 -0.800 RESID 76 (V): N 116.910 116.910 119.091 -2.181 RESID 76 (V): HA 4.125 4.125 3.757 0.368 RESID 76 (V): C 178.340 178.340 178.102 0.238 RESID 76 (V): CA 64.950 64.950 66.782 -1.832 RESID 76 (V): CB 31.820 31.820 31.351 0.469 RESID 76 (V): H 7.814 7.814 8.206 -0.392 RESID 77 (L): N 121.020 121.020 120.490 0.530 RESID 77 (L): HA 4.425 4.425 3.957 0.468 RESID 77 (L): C 177.930 177.930 178.625 -0.695 RESID 77 (L): CA 57.250 57.250 58.325 -1.075 RESID 77 (L): CB 43.010 43.010 41.340 1.670 RESID 77 (L): H 8.389 8.389 8.219 0.170 RESID 78 (K): N 120.530 120.530 120.381 0.149 RESID 78 (K): HA 3.907 3.907 4.050 -0.143 RESID 78 (K): C 177.320 177.320 178.510 -1.190 RESID 78 (K): CA 61.350 61.350 60.555 0.795 RESID 78 (K): CB 32.450 32.450 32.171 0.279 RESID 78 (K): H 8.757 8.757 8.544 0.213 RESID 79 (S): N 113.040 113.040 115.433 -2.393 RESID 79 (S): HA 4.270 4.270 4.151 0.119 RESID 79 (S): C 177.320 177.320 176.549 0.771 RESID 79 (S): CA 62.250 62.250 61.124 1.126 RESID 79 (S): CB 63.050 63.050 62.622 0.428 RESID 79 (S): H 8.055 8.055 7.944 0.111 RESID 80 (F): N 123.520 123.520 123.326 0.194 RESID 80 (F): HA 4.255 4.255 4.301 -0.046 RESID 80 (F): C 176.480 176.480 177.165 -0.685 RESID 80 (F): CA 60.650 60.650 61.087 -0.437 RESID 80 (F): CB 39.450 39.450 38.920 0.530 RESID 80 (F): H 7.734 7.734 8.048 -0.314 RESID 81 (L): N 119.370 119.370 119.542 -0.172 RESID 81 (L): HA 3.558 3.558 3.364 0.194 RESID 81 (L): C 178.280 178.280 179.130 -0.850 RESID 81 (L): CA 57.650 57.650 58.162 -0.512 RESID 81 (L): CB 42.750 42.750 41.535 1.215 RESID 81 (L): H 8.693 8.693 8.951 -0.258 RESID 82 (E): N 118.350 118.350 118.496 -0.146 RESID 82 (E): HA 3.785 3.785 3.823 -0.038 RESID 82 (E): C 177.870 177.870 179.166 -1.296 RESID 82 (E): CA 60.550 60.550 59.396 1.154 RESID 82 (E): CB 29.280 29.280 28.807 0.473 RESID 82 (E): H 8.869 8.869 8.679 0.190 RESID 83 (S): N 113.610 113.610 115.130 -1.520 RESID 83 (S): HA 4.165 4.165 4.130 0.035 RESID 83 (S): C 177.830 177.830 176.657 1.173 RESID 83 (S): CA 61.150 61.150 61.535 -0.385 RESID 83 (S): CB 62.750 62.750 62.897 -0.147 RESID 83 (S): H 7.474 7.474 8.259 -0.785 RESID 84 (V): N 121.040 121.040 121.969 -0.929 RESID 84 (V): HA 3.660 3.660 3.646 0.014 RESID 84 (V): C 179.270 179.270 178.163 1.107 RESID 84 (V): CA 65.750 65.750 66.475 -0.725 RESID 84 (V): CB 32.030 32.030 30.870 1.160 RESID 84 (V): H 7.668 7.668 8.140 -0.472 RESID 85 (I): N 123.350 123.350 119.701 3.649 RESID 85 (I): HA 3.537 3.537 3.710 -0.173 RESID 85 (I): C 176.550 176.550 178.437 -1.887 RESID 85 (I): CA 66.710 66.710 64.089 2.621 RESID 85 (I): CB 36.210 36.210 36.178 0.032 RESID 85 (I): H 9.086 9.086 8.060 1.026 RESID 86 (R): N 120.150 120.150 120.197 -0.047 RESID 86 (R): HA 3.802 3.802 4.009 -0.207 RESID 86 (R): C 178.920 178.920 179.130 -0.210 RESID 86 (R): CA 59.980 59.980 59.363 0.617 RESID 86 (R): CB 29.650 29.650 29.512 0.138 RESID 86 (R): H 8.125 8.125 7.801 0.324 RESID 87 (D): N 118.810 118.810 119.844 -1.034 RESID 87 (D): HA 4.537 4.537 4.510 0.027 RESID 87 (D): C 178.050 178.050 178.819 -0.769 RESID 87 (D): CA 57.140 57.140 57.087 0.052 RESID 87 (D): CB 40.520 40.520 40.350 0.170 RESID 87 (D): H 7.668 7.668 8.444 -0.776 RESID 88 (S): N 119.350 119.350 116.700 2.650 RESID 88 (S): HA 4.166 4.166 4.778 -0.612 RESID 88 (S): C 175.350 175.350 176.804 -1.454 RESID 88 (S): CA 57.170 57.170 61.756 -4.586 RESID 88 (S): CB 64.050 64.050 62.955 1.095 RESID 88 (S): H 8.506 8.506 8.269 0.237 RESID 89 (V): N 121.240 121.240 122.664 -1.424 RESID 89 (V): HA 3.611 3.611 3.966 -0.355 RESID 89 (V): C 177.440 177.440 178.718 -1.278 RESID 89 (V): CA 65.990 65.990 66.329 -0.339 RESID 89 (V): CB 31.240 31.240 31.460 -0.220 RESID 89 (V): H 8.505 8.505 8.775 -0.270 RESID 90 (T): N 117.040 117.040 117.580 -0.540 RESID 90 (T): HA 4.013 4.013 3.931 0.082 RESID 90 (T): C 177.410 177.410 177.017 0.393 RESID 90 (T): CA 66.550 66.550 67.373 -0.823 RESID 90 (T): CB 68.220 68.220 68.570 -0.350 RESID 90 (T): H 8.016 8.016 7.628 0.388 RESID 91 (Y): N 122.770 122.770 120.439 2.331 RESID 91 (Y): HA 4.162 4.162 4.410 -0.248 RESID 91 (Y): C 178.180 178.180 178.475 -0.295 RESID 91 (Y): CA 62.470 62.470 61.346 1.124 RESID 91 (Y): CB 38.030 38.030 37.934 0.095 RESID 91 (Y): H 7.822 7.822 8.438 -0.616 RESID 92 (T): N 119.350 119.350 113.282 6.068 RESID 92 (T): HA 3.678 3.678 4.021 -0.343 RESID 92 (T): C 175.880 175.880 176.949 -1.069 RESID 92 (T): CA 67.390 67.390 66.575 0.815 RESID 92 (T): CB 69.190 69.190 68.493 0.697 RESID 92 (T): H 8.160 8.160 8.808 -0.648 RESID 93 (E): N 118.840 118.840 121.933 -3.093 RESID 93 (E): HA 4.238 4.238 4.092 0.146 RESID 93 (E): C 181.340 181.340 179.380 1.960 RESID 93 (E): CA 58.290 58.290 59.318 -1.028 RESID 93 (E): CB 28.890 28.890 29.018 -0.128 RESID 93 (E): H 8.514 8.514 8.957 -0.443 RESID 94 (H): N 120.870 120.870 120.787 0.083 RESID 94 (H): HA 4.465 4.465 4.374 0.091 RESID 94 (H): C 175.390 175.390 175.888 -0.498 RESID 94 (H): CA 58.250 58.250 58.762 -0.512 RESID 94 (H): CB 28.110 28.110 30.018 -1.908 RESID 94 (H): H 8.531 8.531 8.224 0.307 RESID 95 (A): N 121.010 121.010 119.665 1.345 RESID 95 (A): HA 4.335 4.335 4.444 -0.109 RESID 95 (A): C 175.380 175.380 175.700 -0.320 RESID 95 (A): CA 51.750 51.750 51.441 0.309 RESID 95 (A): CB 18.710 18.710 18.927 -0.217 RESID 95 (A): H 7.525 7.525 7.610 -0.085 RESID 96 (K): N 115.990 115.990 114.431 1.559 RESID 96 (K): HA 3.955 3.955 3.848 0.107 RESID 96 (K): C 175.020 175.020 176.158 -1.138 RESID 96 (K): CA 56.590 56.590 57.215 -0.625 RESID 96 (K): CB 28.650 28.650 29.538 -0.888 RESID 96 (K): H 8.232 8.232 8.041 0.191 RESID 97 (R): N 116.850 116.850 120.645 -3.795 RESID 97 (R): HA 4.651 4.651 4.345 0.306 RESID 97 (R): C 175.250 175.250 175.738 -0.488 RESID 97 (R): CA 55.010 55.010 54.963 0.047 RESID 97 (R): CB 35.170 35.170 32.649 2.521 RESID 97 (R): H 7.685 7.685 8.418 -0.733 RESID 98 (K): N 115.990 115.990 121.898 -5.908 RESID 98 (K): HA 4.409 4.409 4.600 -0.191 RESID 98 (K): C 174.320 174.320 174.444 -0.124 RESID 98 (K): CA 54.500 54.500 55.693 -1.193 RESID 98 (K): CB 33.590 33.590 32.059 1.531 RESID 98 (K): H 8.232 8.232 8.309 -0.077 RESID 99 (T): N 114.310 114.310 114.442 -0.132 RESID 99 (T): HA 4.769 4.769 4.900 -0.131 RESID 99 (T): C 172.170 172.170 173.078 -0.908 RESID 99 (T): CA 60.510 60.510 61.689 -1.179 RESID 99 (T): CB 70.180 70.180 72.474 -2.294 RESID 99 (T): H 6.768 6.768 7.783 -1.015 RESID 100 (V): N 128.820 128.820 125.948 2.872 RESID 100 (V): HA 3.987 3.987 4.228 -0.241 RESID 100 (V): C 175.690 175.690 175.007 0.683 RESID 100 (V): CA 61.950 61.950 60.502 1.448 RESID 100 (V): CB 32.290 32.290 32.663 -0.373 RESID 100 (V): H 8.690 8.690 9.069 -0.379 RESID 101 (T): N 118.310 118.310 116.059 2.251 RESID 101 (T): HA 4.798 4.798 4.668 0.130 RESID 101 (T): C 176.460 176.460 174.962 1.498 RESID 101 (T): CA 59.990 59.990 59.528 0.462 RESID 101 (T): CB 72.550 72.550 72.011 0.539 RESID 101 (T): H 9.263 9.263 8.187 1.076 RESID 102 (S): N 115.810 115.810 118.423 -2.613 RESID 102 (S): HA 3.913 3.913 4.049 -0.136 RESID 102 (S): C 175.210 175.210 176.309 -1.099 RESID 102 (S): CA 61.850 61.850 61.127 0.723 RESID 102 (S): CB 61.850 61.850 62.561 -0.711 RESID 102 (S): H 9.148 9.148 8.776 0.372 RESID 103 (L): N 121.540 121.540 122.814 -1.274 RESID 103 (L): HA 3.965 3.965 3.839 0.126 RESID 103 (L): C 177.780 177.780 177.974 -0.194 RESID 103 (L): CA 57.630 57.630 57.980 -0.350 RESID 103 (L): CB 41.430 41.430 41.141 0.289 RESID 103 (L): H 7.389 7.389 7.675 -0.286 RESID 104 (D): N 120.260 120.260 118.393 1.867 RESID 104 (D): HA 4.240 4.240 3.751 0.489 RESID 104 (D): C 177.230 177.230 178.341 -1.111 RESID 104 (D): CA 58.140 58.140 56.702 1.438 RESID 104 (D): CB 41.050 41.050 40.548 0.502 RESID 104 (D): H 7.240 7.240 7.424 -0.184 RESID 105 (V): N 118.230 118.230 120.359 -2.129 RESID 105 (V): HA 4.025 4.025 3.615 0.410 RESID 105 (V): C 177.550 177.550 177.612 -0.062 RESID 105 (V): CA 65.270 65.270 66.390 -1.120 RESID 105 (V): CB 31.570 31.570 31.547 0.023 RESID 105 (V): H 7.150 7.150 7.489 -0.339 RESID 106 (V): N 120.450 120.450 120.539 -0.089 RESID 106 (V): HA 3.512 3.512 3.657 -0.145 RESID 106 (V): C 178.520 178.520 178.472 0.048 RESID 106 (V): CA 67.440 67.440 66.920 0.520 RESID 106 (V): CB 31.770 31.770 31.298 0.472 RESID 106 (V): H 8.380 8.380 7.990 0.390 RESID 107 (Y): N 120.160 120.160 119.132 1.028 RESID 107 (Y): HA 4.113 4.113 4.113 -0.000 RESID 107 (Y): C 177.950 177.950 178.019 -0.069 RESID 107 (Y): CA 60.150 60.150 59.108 1.042 RESID 107 (Y): CB 36.210 36.210 36.040 0.170 RESID 107 (Y): H 8.246 8.246 8.253 -0.007 RESID 108 (A): N 123.660 123.660 122.420 1.240 RESID 108 (A): HA 4.018 4.018 4.190 -0.172 RESID 108 (A): C 180.350 180.350 179.918 0.432 RESID 108 (A): CA 55.670 55.670 55.070 0.600 RESID 108 (A): CB 20.650 20.650 18.442 2.208 RESID 108 (A): H 7.912 7.912 8.305 -0.393 RESID 109 (L): N 119.820 119.820 119.040 0.780 RESID 109 (L): HA 3.887 3.887 4.030 -0.143 RESID 109 (L): C 179.290 179.290 178.961 0.329 RESID 109 (L): CA 57.870 57.870 57.658 0.212 RESID 109 (L): CB 41.430 41.430 41.833 -0.403 RESID 109 (L): H 8.727 8.727 8.464 0.263 RESID 110 (K): N 120.420 120.420 119.910 0.510 RESID 110 (K): HA 4.158 4.158 4.250 -0.092 RESID 110 (K): C 179.470 179.470 179.754 -0.284 RESID 110 (K): CA 58.850 58.850 59.401 -0.551 RESID 110 (K): CB 32.050 32.050 32.509 -0.459 RESID 110 (K): H 8.180 8.180 8.391 -0.211 RESID 111 (R): N 119.820 119.820 116.870 2.950 RESID 111 (R): HA 4.142 4.142 4.239 -0.097 RESID 111 (R): C 177.240 177.240 178.330 -1.090 RESID 111 (R): CA 58.150 58.150 58.028 0.122 RESID 111 (R): CB 29.810 29.810 29.799 0.011 RESID 111 (R): H 7.765 7.765 7.829 -0.064 RESID 112 (Q): N 116.120 116.120 118.720 -2.600 RESID 112 (Q): HA 4.435 4.435 4.278 0.157 RESID 112 (Q): C 176.060 176.060 176.690 -0.630 RESID 112 (Q): CA 55.550 55.550 56.766 -1.216 RESID 112 (Q): CB 28.760 28.760 29.321 -0.561 RESID 112 (Q): H 7.856 7.856 7.749 0.107 RESID 113 (G): N 108.070 108.070 106.080 1.990 RESID 113 (G): C 174.240 174.240 174.085 0.155 RESID 113 (G): CA 45.953 45.953 44.637 1.316 RESID 113 (G): H 8.048 8.048 7.597 0.451 RESID 114 (R): N 119.710 119.710 120.598 -0.888 RESID 114 (R): HA 4.565 4.565 4.714 -0.149 RESID 114 (R): C 175.490 175.490 177.075 -1.585 RESID 114 (R): CA 57.950 57.950 54.641 3.309 RESID 114 (R): CB 31.510 31.510 31.350 0.160 RESID 114 (R): H 8.116 8.116 7.764 0.352 RESID 115 (T): N 114.890 114.890 111.802 3.088 RESID 115 (T): HA 4.262 4.262 3.985 0.277 RESID 115 (T): C 173.460 173.460 175.012 -1.552 RESID 115 (T): CA 61.820 61.820 63.898 -2.078 RESID 115 (T): CB 70.050 70.050 68.114 1.936 RESID 115 (T): H 8.143 8.143 8.810 -0.667 RESID 116 (L): N 124.070 124.070 118.132 5.938 RESID 116 (L): HA 4.425 4.425 3.907 0.518 RESID 116 (L): C 175.830 175.830 176.849 -1.019 RESID 116 (L): CA 54.760 54.760 55.821 -1.061 RESID 116 (L): CB 43.280 43.280 40.340 2.940 RESID 116 (L): H 8.143 8.143 8.218 -0.075 RESID 117 (Y): N 121.630 121.630 119.062 2.568 RESID 117 (Y): HA 4.550 4.550 3.997 0.553 RESID 117 (Y): C 175.830 175.830 176.705 -0.875 RESID 117 (Y): CA 58.140 58.140 59.460 -1.320 RESID 117 (Y): CB 38.850 38.850 37.238 1.612 RESID 117 (Y): H 8.213 8.213 8.182 0.031 RESID 118 (G): N 110.050 110.050 104.601 5.449 RESID 118 (G): C 173.660 173.660 175.065 -1.405 RESID 118 (G): CA 45.470 45.470 45.316 0.154 RESID 118 (G): H 8.275 8.275 8.199 0.076 RESID 119 (F): N 119.610 119.610 121.101 -1.491 RESID 119 (F): HA 4.612 4.612 4.333 0.279 RESID 119 (F): C 175.280 175.280 176.891 -1.611 RESID 119 (F): CA 58.060 58.060 59.655 -1.595 RESID 119 (F): CB 40.050 40.050 39.127 0.923 RESID 119 (F): H 8.033 8.033 8.735 -0.702 RESID 120 (G): N 110.930 110.930 107.165 3.765 RESID 120 (G): C 173.050 173.050 174.987 -1.937 RESID 120 (G): CA 45.650 45.650 44.557 1.093 RESID 120 (G): H 8.334 8.334 7.912 0.422 N HA C CA CB H RESID 3 (S): 1.508 0.115 ----- -0.508 0.254 -0.139 RESID 4 (K): 0.647 -0.031 ----- 0.465 -1.584 0.445 RESID 7 (F): ----- -0.114 0.176 2.437 1.286 ----- RESID 8 (A): -0.866 0.221 -1.487 0.525 -0.391 0.819 RESID 9 (R): 0.680 0.193 -1.092 -0.777 -0.023 0.096 RESID 10 (L): 0.209 0.313 -0.974 -0.250 -0.094 -0.467 RESID 11 (V): -2.111 0.103 -0.269 -0.035 0.379 -0.183 RESID 12 (K): 2.141 0.127 -2.025 -0.930 0.246 -0.521 RESID 13 (E): -1.195 0.191 0.436 0.288 0.278 0.129 RESID 14 (V): -1.962 0.553 0.621 -0.104 0.187 -0.015 RESID 15 (T): -3.026 0.261 2.108 -0.411 0.015 0.468 RESID 16 (D): 2.038 0.197 0.421 0.130 -0.083 0.406 RESID 17 (E): 1.982 -0.004 -1.514 0.171 -0.560 0.270 RESID 18 (F): -1.192 -0.136 -0.929 2.524 1.671 0.415 RESID 19 (T): 1.437 0.139 0.230 0.623 0.786 -0.429 RESID 20 (T): -2.456 0.223 0.264 -1.100 0.716 0.473 RESID 21 (K): -0.175 0.028 -0.707 0.702 0.947 -0.341 RESID 22 (D): -2.151 0.127 -1.433 0.051 0.644 0.237 RESID 23 (Q): 2.743 0.281 -0.669 -0.541 0.093 -0.139 RESID 24 (D): 4.810 -0.086 0.427 0.671 -1.468 0.130 RESID 25 (L): 0.312 0.371 -0.189 -0.865 0.782 -0.478 RESID 26 (R): 3.670 0.131 -0.466 -0.897 -0.128 -0.028 RESID 27 (W): -4.642 -0.241 -0.264 -1.018 0.606 0.027 RESID 28 (Q): -2.850 -0.450 -0.942 2.417 3.275 0.506 RESID 29 (S): ----- 0.043 ----- 1.205 -0.172 ----- RESID 30 (M): ----- 0.227 0.393 -0.013 0.883 ----- RESID 31 (A): 0.249 0.184 -1.805 0.229 1.267 -0.761 RESID 32 (I): -0.337 -0.032 0.480 -1.534 -1.709 0.238 RESID 33 (M): 0.360 0.133 -0.539 0.425 1.088 0.288 RESID 34 (A): 0.584 -0.194 0.290 0.183 -1.047 -0.637 RESID 35 (L): -1.286 -0.092 0.293 -0.538 1.450 0.353 RESID 36 (Q): 4.340 -0.372 -1.086 1.201 0.015 0.640 RESID 37 (E): 0.397 -0.342 0.076 0.577 -1.427 0.035 RESID 38 (A): -1.101 0.205 0.013 -0.767 0.856 0.162 RESID 39 (S): 0.898 -0.082 -2.444 0.527 1.256 -0.028 RESID 40 (E): 2.726 -0.634 -1.529 0.839 -1.142 -0.446 RESID 41 (A): -2.505 -0.042 0.933 0.220 0.197 -0.405 RESID 42 (Y): 0.461 -0.051 -0.382 -1.660 -0.167 0.188 RESID 43 (L): 0.270 -0.085 -0.987 -0.703 0.145 0.149 RESID 44 (V): -0.473 -0.138 -0.288 0.229 0.543 -0.004 RESID 45 (G): -1.886 ----- 0.310 0.591 ----- -0.299 RESID 46 (L): -1.474 0.087 0.992 0.292 0.431 0.111 RESID 47 (L): -2.545 0.072 -0.610 -1.041 0.435 -0.583 RESID 48 (E): -0.701 0.186 -2.271 -2.014 0.917 -0.698 RESID 49 (H): -3.615 0.551 -3.791 -2.614 -0.172 -0.226 RESID 50 (T): -0.328 0.581 -3.203 -3.428 1.844 -0.536 RESID 51 (N): -0.861 0.362 -1.800 -3.005 0.049 0.640 RESID 52 (L): 2.559 0.079 -1.868 -0.559 0.326 0.581 RESID 53 (L): -0.748 0.323 -1.017 -1.692 0.709 0.672 RESID 54 (A): 1.967 -0.049 -1.530 -0.880 0.299 0.495 RESID 55 (L): 0.659 0.241 -1.599 -1.764 0.085 -0.018 RESID 56 (H): 2.768 0.038 -0.556 -0.886 -4.059 0.472 RESID 57 (L): -0.962 -0.197 0.386 1.260 -1.849 -0.329 RESID 58 (V): -1.419 0.014 -0.044 1.169 -1.058 -0.496 RESID 59 (P): ----- -0.028 -2.371 0.100 -0.152 ----- RESID 60 (R): -3.376 0.026 -0.600 0.548 1.290 -0.193 RESID 61 (G): -0.367 ----- -0.076 -0.066 ----- 0.583 RESID 62 (S): 1.031 -0.061 -0.146 0.364 0.042 0.277 RESID 63 (K): 3.266 0.375 -0.244 -1.006 1.831 -0.307 RESID 64 (R): 1.557 0.211 0.014 -0.021 1.713 -0.321 RESID 65 (I): -3.032 -0.039 0.627 0.011 0.225 -0.407 RESID 66 (S): -3.034 -0.056 -0.227 0.873 0.466 -0.470 RESID 67 (G): -1.262 ----- 2.321 0.284 ----- -0.176 RESID 68 (L): 3.752 0.512 -0.241 0.360 2.711 0.127 RESID 70 (Y): ----- -0.083 ----- -0.688 0.926 ----- RESID 71 (E): -1.947 0.080 ----- 0.412 0.209 0.253 RESID 72 (E): -0.554 0.106 -1.375 -1.093 0.136 -0.615 RESID 73 (V): -1.521 0.052 -1.749 -1.024 0.368 -0.741 RESID 74 (R): 0.567 -0.370 -1.754 -0.061 0.006 -0.074 RESID 75 (A): -2.748 0.052 0.777 0.268 -0.013 -0.800 RESID 76 (V): -2.181 0.368 0.238 -1.832 0.469 -0.392 RESID 77 (L): 0.530 0.468 -0.695 -1.075 1.670 0.170 RESID 78 (K): 0.149 -0.143 -1.190 0.795 0.279 0.213 RESID 79 (S): -2.393 0.119 0.771 1.126 0.428 0.111 RESID 80 (F): 0.194 -0.046 -0.685 -0.437 0.530 -0.314 RESID 81 (L): -0.172 0.194 -0.850 -0.512 1.215 -0.258 RESID 82 (E): -0.146 -0.038 -1.296 1.154 0.473 0.190 RESID 83 (S): -1.520 0.035 1.173 -0.385 -0.147 -0.785 RESID 84 (V): -0.929 0.014 1.107 -0.725 1.160 -0.472 RESID 85 (I): 3.649 -0.173 -1.887 2.621 0.032 1.026 RESID 86 (R): -0.047 -0.207 -0.210 0.617 0.138 0.324 RESID 87 (D): -1.034 0.027 -0.769 0.052 0.170 -0.776 RESID 88 (S): 2.650 -0.612 -1.454 -4.586 1.095 0.237 RESID 89 (V): -1.424 -0.355 -1.278 -0.339 -0.220 -0.270 RESID 90 (T): -0.540 0.082 0.393 -0.823 -0.350 0.388 RESID 91 (Y): 2.331 -0.248 -0.295 1.124 0.095 -0.616 RESID 92 (T): 6.068 -0.343 -1.069 0.815 0.697 -0.648 RESID 93 (E): -3.093 0.146 1.960 -1.028 -0.128 -0.443 RESID 94 (H): 0.083 0.091 -0.498 -0.512 -1.908 0.307 RESID 95 (A): 1.345 -0.109 -0.320 0.309 -0.217 -0.085 RESID 96 (K): 1.559 0.107 -1.138 -0.625 -0.888 0.191 RESID 97 (R): -3.795 0.306 -0.488 0.047 2.521 -0.733 RESID 98 (K): -5.908 -0.191 -0.124 -1.193 1.531 -0.077 RESID 99 (T): -0.132 -0.131 -0.908 -1.179 -2.294 -1.015 RESID 100 (V): 2.872 -0.241 0.683 1.448 -0.373 -0.379 RESID 101 (T): 2.251 0.130 1.498 0.462 0.539 1.076 RESID 102 (S): -2.613 -0.136 -1.099 0.723 -0.711 0.372 RESID 103 (L): -1.274 0.126 -0.194 -0.350 0.289 -0.286 RESID 104 (D): 1.867 0.489 -1.111 1.438 0.502 -0.184 RESID 105 (V): -2.129 0.410 -0.062 -1.120 0.023 -0.339 RESID 106 (V): -0.089 -0.145 0.048 0.520 0.472 0.390 RESID 107 (Y): 1.028 -0.000 -0.069 1.042 0.170 -0.007 RESID 108 (A): 1.240 -0.172 0.432 0.600 2.208 -0.393 RESID 109 (L): 0.780 -0.143 0.329 0.212 -0.403 0.263 RESID 110 (K): 0.510 -0.092 -0.284 -0.551 -0.459 -0.211 RESID 111 (R): 2.950 -0.097 -1.090 0.122 0.011 -0.064 RESID 112 (Q): -2.600 0.157 -0.630 -1.216 -0.561 0.107 RESID 113 (G): 1.990 ----- 0.155 1.316 ----- 0.451 RESID 114 (R): -0.888 -0.149 -1.585 3.309 0.160 0.352 RESID 115 (T): 3.088 0.277 -1.552 -2.078 1.936 -0.667 RESID 116 (L): 5.938 0.518 -1.019 -1.061 2.940 -0.075 RESID 117 (Y): 2.568 0.553 -0.875 -1.320 1.612 0.031 RESID 118 (G): 5.449 ----- -1.405 0.154 ----- 0.076 RESID 119 (F): -1.491 0.279 -1.611 -1.595 0.923 -0.702 RESID 120 (G): 3.765 ----- -1.937 1.093 ----- 0.422 DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 110 Average Difference: -0.094 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 122 Average Difference: -0.074 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 110 Average Difference: 0.522 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 116 Average Difference: 0.141 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 110 Average Difference: -0.300 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 110 Average Difference: 0.047 +/- 0.435 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 3.940 0.235 RESID 2 (I): CA 61.880 61.880 62.960 -1.080 RESID 2 (I): CB 37.770 37.770 38.296 -0.526 RESID 3 (S): N 116.020 116.020 115.220 0.800 RESID 3 (S): HA 4.435 4.435 4.300 0.135 RESID 3 (S): CA 59.590 59.590 59.857 -0.267 RESID 3 (S): CB 63.640 63.640 62.991 0.649 RESID 3 (S): H 7.913 7.913 7.921 -0.008 RESID 4 (K): N 120.030 120.030 121.691 -1.661 RESID 4 (K): HA 4.380 4.380 4.203 0.177 RESID 4 (K): CA 56.150 56.150 56.666 -0.516 RESID 4 (K): CB 32.850 32.850 33.067 -0.217 RESID 4 (K): H 7.979 7.979 7.382 0.597 RESID 7 (F): HA 4.023 4.023 4.180 -0.157 RESID 7 (F): C 176.700 176.700 177.755 -1.055 RESID 7 (F): CA 63.150 63.150 61.831 1.319 RESID 7 (F): CB 39.880 39.880 37.839 2.041 RESID 8 (A): N 121.230 121.230 122.269 -1.039 RESID 8 (A): HA 3.920 3.920 3.996 -0.076 RESID 8 (A): C 178.010 178.010 179.620 -1.610 RESID 8 (A): CA 55.630 55.630 55.344 0.286 RESID 8 (A): CB 17.750 17.750 18.237 -0.487 RESID 8 (A): H 8.715 8.715 7.991 0.724 RESID 9 (R): N 118.910 118.910 117.997 0.913 RESID 9 (R): HA 4.081 4.081 4.047 0.034 RESID 9 (R): C 177.790 177.790 178.948 -1.158 RESID 9 (R): CA 58.700 58.700 58.271 0.429 RESID 9 (R): CB 30.120 30.120 29.706 0.414 RESID 9 (R): H 7.618 7.618 7.693 -0.075 RESID 10 (L): N 120.830 120.830 120.917 -0.087 RESID 10 (L): HA 4.233 4.233 4.052 0.181 RESID 10 (L): C 177.780 177.780 179.097 -1.317 RESID 10 (L): CA 57.680 57.680 58.034 -0.354 RESID 10 (L): CB 41.680 41.680 41.815 -0.134 RESID 10 (L): H 7.752 7.752 8.412 -0.660 RESID 11 (V): N 117.150 117.150 119.488 -2.338 RESID 11 (V): HA 3.425 3.425 3.642 -0.217 RESID 11 (V): C 177.830 177.830 178.216 -0.386 RESID 11 (V): CA 66.930 66.930 66.721 0.209 RESID 11 (V): CB 31.520 31.520 30.886 0.635 RESID 11 (V): H 8.180 8.180 8.810 -0.630 RESID 12 (K): N 121.880 121.880 119.867 2.013 RESID 12 (K): HA 3.998 3.998 3.972 0.026 RESID 12 (K): C 176.790 176.790 179.105 -2.315 RESID 12 (K): CA 58.950 58.950 60.211 -1.261 RESID 12 (K): CB 32.120 32.120 32.021 0.099 RESID 12 (K): H 7.668 7.668 8.339 -0.671 RESID 13 (E): N 118.250 118.250 119.513 -1.263 RESID 13 (E): HA 4.085 4.085 3.961 0.124 RESID 13 (E): C 179.280 179.280 179.013 0.267 RESID 13 (E): CA 59.650 59.650 59.418 0.232 RESID 13 (E): CB 29.770 29.770 29.531 0.239 RESID 13 (E): H 8.149 8.149 8.070 0.079 RESID 14 (V): N 117.450 117.450 119.676 -2.226 RESID 14 (V): HA 4.007 4.007 3.462 0.545 RESID 14 (V): C 178.350 178.350 177.741 0.609 RESID 14 (V): CA 66.220 66.220 66.327 -0.107 RESID 14 (V): CB 31.250 31.250 31.359 -0.109 RESID 14 (V): H 7.974 7.974 8.273 -0.299 RESID 15 (T): N 113.780 113.780 116.858 -3.078 RESID 15 (T): HA 3.771 3.771 3.668 0.103 RESID 15 (T): C 178.190 178.190 176.266 1.924 RESID 15 (T): CA 66.990 66.990 67.351 -0.361 RESID 15 (T): CB 68.590 68.590 68.298 0.292 RESID 15 (T): H 8.569 8.569 8.274 0.295 RESID 16 (D): N 123.420 123.420 121.302 2.118 RESID 16 (D): HA 4.545 4.545 4.383 0.162 RESID 16 (D): C 178.450 178.450 177.989 0.461 RESID 16 (D): CA 57.410 57.410 57.130 0.280 RESID 16 (D): CB 39.880 39.880 40.013 -0.133 RESID 16 (D): H 8.664 8.664 8.303 0.361 RESID 17 (E): N 120.180 120.180 118.274 1.906 RESID 17 (E): HA 4.089 4.089 4.081 0.008 RESID 17 (E): C 178.220 178.220 179.727 -1.507 RESID 17 (E): CA 59.050 59.050 58.929 0.121 RESID 17 (E): CB 28.850 28.850 29.387 -0.537 RESID 17 (E): H 7.705 7.705 7.481 0.224 RESID 18 (F): N 117.450 117.450 118.572 -1.122 RESID 18 (F): HA 4.396 4.396 4.514 -0.118 RESID 18 (F): C 177.130 177.130 177.313 -0.183 RESID 18 (F): CA 60.720 60.720 58.335 2.385 RESID 18 (F): CB 39.880 39.880 38.074 1.806 RESID 18 (F): H 7.911 7.911 7.340 0.571 RESID 19 (T): N 115.450 115.450 113.295 2.155 RESID 19 (T): HA 4.510 4.510 4.335 0.175 RESID 19 (T): C 175.160 175.160 175.088 0.072 RESID 19 (T): CA 63.880 63.880 63.076 0.804 RESID 19 (T): CB 69.450 69.450 68.657 0.793 RESID 19 (T): H 8.270 8.270 8.618 -0.348 RESID 20 (T): N 114.370 114.370 116.831 -2.461 RESID 20 (T): HA 4.262 4.262 4.078 0.184 RESID 20 (T): C 175.280 175.280 175.700 -0.420 RESID 20 (T): CA 63.850 63.850 64.491 -0.641 RESID 20 (T): CB 69.250 69.250 68.733 0.517 RESID 20 (T): H 7.974 7.974 7.474 0.500 RESID 21 (K): N 119.710 119.710 120.955 -1.245 RESID 21 (K): HA 4.291 4.291 4.299 -0.008 RESID 21 (K): C 176.070 176.070 176.040 0.030 RESID 21 (K): CA 57.180 57.180 56.577 0.603 RESID 21 (K): CB 32.830 32.830 31.875 0.955 RESID 21 (K): H 7.519 7.519 7.954 -0.435 RESID 22 (D): N 119.020 119.020 121.237 -2.217 RESID 22 (D): HA 4.730 4.730 4.663 0.067 RESID 22 (D): C 175.080 175.080 176.268 -1.188 RESID 22 (D): CA 53.770 53.770 54.703 -0.933 RESID 22 (D): CB 39.990 39.990 38.824 1.166 RESID 22 (D): H 7.841 7.841 7.649 0.192 RESID 23 (Q): N 120.720 120.720 118.380 2.340 RESID 23 (Q): HA 4.425 4.425 4.084 0.341 RESID 23 (Q): C 175.860 175.860 177.100 -1.240 RESID 23 (Q): CA 57.530 57.530 58.108 -0.578 RESID 23 (Q): CB 29.050 29.050 28.762 0.288 RESID 23 (Q): H 8.313 8.313 8.446 -0.133 RESID 24 (D): N 119.150 119.150 114.939 4.211 RESID 24 (D): HA 4.655 4.655 4.810 -0.155 RESID 24 (D): C 174.840 174.840 175.110 -0.270 RESID 24 (D): CA 54.560 54.560 53.364 1.196 RESID 24 (D): CB 41.290 41.290 42.356 -1.066 RESID 24 (D): H 8.313 8.313 8.619 -0.306 RESID 25 (L): N 121.240 121.240 121.245 -0.005 RESID 25 (L): HA 4.602 4.602 4.311 0.291 RESID 25 (L): C 176.550 176.550 176.907 -0.357 RESID 25 (L): CA 55.060 55.060 55.525 -0.465 RESID 25 (L): CB 43.520 43.520 42.718 0.802 RESID 25 (L): H 7.572 7.572 7.627 -0.055 RESID 26 (R): N 123.560 123.560 120.447 3.113 RESID 26 (R): HA 4.787 4.787 4.728 0.059 RESID 26 (R): C 174.040 174.040 174.381 -0.341 RESID 26 (R): CA 54.010 54.010 55.088 -1.078 RESID 26 (R): CB 33.170 33.170 33.211 -0.041 RESID 26 (R): H 8.385 8.385 8.336 0.049 RESID 27 (W): N 121.230 121.230 125.840 -4.610 RESID 27 (W): HA 4.608 4.608 4.880 -0.272 RESID 27 (W): C 176.280 176.280 176.530 -0.250 RESID 27 (W): CA 56.110 56.110 56.942 -0.832 RESID 27 (W): CB 30.350 30.350 29.760 0.590 RESID 27 (W): H 8.824 8.824 8.805 0.019 RESID 28 (Q): N 122.270 122.270 124.276 -2.006 RESID 28 (Q): HA 4.163 4.163 4.608 -0.445 RESID 28 (Q): C 176.280 176.280 177.277 -0.997 RESID 28 (Q): CA 56.850 56.850 54.611 2.239 RESID 28 (Q): CB 32.830 32.830 29.420 3.410 RESID 28 (Q): H 8.427 8.427 7.965 0.462 RESID 29 (S): HA 4.276 4.276 4.233 0.043 RESID 29 (S): CA 63.180 63.180 61.195 1.985 RESID 29 (S): CB 62.930 62.930 62.940 -0.010 RESID 30 (M): HA 4.430 4.430 4.384 0.046 RESID 30 (M): C 178.450 178.450 178.096 0.354 RESID 30 (M): CA 57.760 57.760 56.795 0.964 RESID 30 (M): CB 32.120 32.120 30.983 1.137 RESID 31 (A): N 122.750 122.750 123.072 -0.322 RESID 31 (A): HA 4.015 4.015 3.896 0.119 RESID 31 (A): C 178.090 178.090 179.993 -1.903 RESID 31 (A): CA 55.430 55.430 55.056 0.374 RESID 31 (A): CB 18.590 18.590 17.605 0.985 RESID 31 (A): H 7.619 7.619 7.763 -0.144 RESID 32 (I): N 117.950 117.950 118.026 -0.076 RESID 32 (I): HA 3.691 3.691 3.752 -0.061 RESID 32 (I): C 178.410 178.410 177.813 0.597 RESID 32 (I): CA 63.290 63.290 65.103 -1.813 RESID 32 (I): CB 36.120 36.120 37.874 -1.754 RESID 32 (I): H 7.503 7.503 7.299 0.204 RESID 33 (M): N 118.790 118.790 118.545 0.245 RESID 33 (M): HA 4.269 4.269 4.148 0.121 RESID 33 (M): C 177.970 177.970 178.577 -0.607 RESID 33 (M): CA 57.670 57.670 57.335 0.335 RESID 33 (M): CB 32.040 32.040 31.056 0.984 RESID 33 (M): H 8.034 8.034 7.712 0.322 RESID 34 (A): N 122.470 122.470 122.247 0.223 RESID 34 (A): HA 3.944 3.944 4.083 -0.139 RESID 34 (A): C 179.680 179.680 179.245 0.435 RESID 34 (A): CA 55.290 55.290 55.538 -0.248 RESID 34 (A): CB 17.050 17.050 18.084 -1.034 RESID 34 (A): H 8.007 8.007 8.545 -0.538 RESID 35 (L): N 118.310 118.310 119.177 -0.867 RESID 35 (L): HA 3.945 3.945 4.059 -0.114 RESID 35 (L): C 179.630 179.630 179.245 0.385 RESID 35 (L): CA 57.880 57.880 58.501 -0.621 RESID 35 (L): CB 42.710 42.710 41.487 1.222 RESID 35 (L): H 8.003 8.003 7.425 0.578 RESID 36 (Q): N 122.480 122.480 118.338 4.142 RESID 36 (Q): HA 3.718 3.718 4.088 -0.370 RESID 36 (Q): C 177.850 177.850 179.006 -1.156 RESID 36 (Q): CA 60.150 60.150 58.445 1.705 RESID 36 (Q): CB 28.150 28.150 28.156 -0.006 RESID 36 (Q): H 8.532 8.532 7.801 0.731 RESID 37 (E): N 120.790 120.790 119.817 0.973 RESID 37 (E): HA 4.043 4.043 4.403 -0.360 RESID 37 (E): C 179.190 179.190 178.969 0.221 RESID 37 (E): CA 59.650 59.650 58.782 0.868 RESID 37 (E): CB 28.120 28.120 29.339 -1.219 RESID 37 (E): H 8.562 8.562 8.257 0.305 RESID 38 (A): N 121.430 121.430 122.315 -0.885 RESID 38 (A): HA 4.228 4.228 3.938 0.290 RESID 38 (A): C 179.740 179.740 179.963 -0.223 RESID 38 (A): CA 54.550 54.550 55.396 -0.846 RESID 38 (A): CB 19.050 19.050 18.307 0.743 RESID 38 (A): H 8.626 8.626 8.419 0.207 RESID 39 (S): N 115.350 115.350 114.231 1.119 RESID 39 (S): HA 4.159 4.159 4.146 0.013 RESID 39 (S): C 174.490 174.490 176.932 -2.442 RESID 39 (S): CA 62.550 62.550 61.763 0.787 RESID 39 (S): CB 64.580 64.580 63.013 1.567 RESID 39 (S): H 8.160 8.160 8.062 0.098 RESID 40 (E): N 123.380 123.380 121.374 2.006 RESID 40 (E): HA 3.545 3.545 4.185 -0.640 RESID 40 (E): C 177.080 177.080 178.493 -1.413 RESID 40 (E): CA 59.890 59.890 58.772 1.118 RESID 40 (E): CB 28.150 28.150 29.173 -1.023 RESID 40 (E): H 7.632 7.632 8.041 -0.409 RESID 41 (A): N 120.090 120.090 122.601 -2.511 RESID 41 (A): HA 4.007 4.007 4.069 -0.062 RESID 41 (A): C 180.370 180.370 179.396 0.974 RESID 41 (A): CA 54.930 54.930 54.672 0.258 RESID 41 (A): CB 18.150 18.150 18.018 0.132 RESID 41 (A): H 7.860 7.860 8.147 -0.287 RESID 42 (Y): N 120.400 120.400 119.828 0.572 RESID 42 (Y): HA 3.970 3.970 4.063 -0.093 RESID 42 (Y): C 177.220 177.220 177.569 -0.349 RESID 42 (Y): CA 60.350 60.350 61.823 -1.473 RESID 42 (Y): CB 38.450 38.450 38.600 -0.150 RESID 42 (Y): H 8.266 8.266 7.987 0.279 RESID 43 (L): N 119.630 119.630 119.534 0.096 RESID 43 (L): HA 3.812 3.812 3.862 -0.050 RESID 43 (L): C 177.790 177.790 178.636 -0.846 RESID 43 (L): CA 57.530 57.530 58.324 -0.794 RESID 43 (L): CB 41.990 41.990 41.856 0.134 RESID 43 (L): H 8.080 8.080 7.837 0.243 RESID 44 (V): N 118.320 118.320 118.752 -0.432 RESID 44 (V): HA 3.450 3.450 3.518 -0.068 RESID 44 (V): C 177.960 177.960 178.014 -0.054 RESID 44 (V): CA 67.150 67.150 66.990 0.160 RESID 44 (V): CB 31.250 31.250 31.336 -0.086 RESID 44 (V): H 8.415 8.415 7.958 0.457 RESID 45 (G): N 106.020 106.020 107.696 -1.676 RESID 45 (G): C 176.070 176.070 175.962 0.108 RESID 45 (G): CA 47.410 47.410 47.033 0.377 RESID 45 (G): H 7.747 7.747 7.833 -0.086 RESID 46 (L): N 122.340 122.340 123.952 -1.612 RESID 46 (L): HA 4.002 4.002 4.033 -0.031 RESID 46 (L): C 179.520 179.520 178.199 1.321 RESID 46 (L): CA 57.410 57.410 57.491 -0.081 RESID 46 (L): CB 42.350 42.350 41.908 0.441 RESID 46 (L): H 7.802 7.802 7.883 -0.081 RESID 47 (L): N 118.450 118.450 120.827 -2.377 RESID 47 (L): HA 4.169 4.169 3.964 0.205 RESID 47 (L): C 178.210 178.210 178.363 -0.153 RESID 47 (L): CA 56.950 56.950 58.158 -1.208 RESID 47 (L): CB 41.850 41.850 41.689 0.161 RESID 47 (L): H 8.082 8.082 8.558 -0.476 RESID 48 (E): N 116.980 116.980 117.341 -0.361 RESID 48 (E): HA 4.142 4.142 3.982 0.160 RESID 48 (E): C 177.120 177.120 178.215 -1.095 RESID 48 (E): CA 57.450 57.450 58.708 -1.258 RESID 48 (E): CB 30.010 30.010 29.790 0.220 RESID 48 (E): H 7.870 7.870 8.254 -0.384 RESID 49 (H): N 114.660 114.660 117.865 -3.205 RESID 49 (H): HA 4.878 4.878 4.402 0.476 RESID 49 (H): C 174.070 174.070 176.373 -2.303 RESID 49 (H): CA 55.760 55.760 58.322 -2.562 RESID 49 (H): CB 29.880 29.880 30.348 -0.468 RESID 49 (H): H 7.833 7.833 8.018 -0.185 RESID 50 (T): N 113.050 113.050 113.239 -0.189 RESID 50 (T): HA 4.571 4.571 4.167 0.404 RESID 50 (T): C 173.390 173.390 174.004 -0.614 RESID 50 (T): CA 61.880 61.880 61.166 0.714 RESID 50 (T): CB 70.350 70.350 70.111 0.240 RESID 50 (T): H 7.871 7.871 8.189 -0.318 RESID 51 (N): N 119.760 119.760 116.955 2.805 RESID 51 (N): HA 4.868 4.868 4.458 0.410 RESID 51 (N): C 175.440 175.440 176.740 -1.300 RESID 51 (N): CA 52.870 52.870 54.812 -1.942 RESID 51 (N): CB 38.470 38.470 37.547 0.923 RESID 51 (N): H 8.477 8.477 8.540 -0.063 RESID 52 (L): N 121.360 121.360 117.887 3.473 RESID 52 (L): HA 4.144 4.144 4.106 0.038 RESID 52 (L): C 177.440 177.440 178.523 -1.083 RESID 52 (L): CA 56.880 56.880 56.096 0.784 RESID 52 (L): CB 42.240 42.240 41.552 0.688 RESID 52 (L): H 8.089 8.089 8.069 0.020 RESID 53 (L): N 119.350 119.350 119.590 -0.240 RESID 53 (L): HA 4.255 4.255 4.000 0.255 RESID 53 (L): C 177.360 177.360 178.198 -0.838 RESID 53 (L): CA 56.010 56.010 57.149 -1.139 RESID 53 (L): CB 41.770 41.770 41.018 0.752 RESID 53 (L): H 8.165 8.165 7.935 0.230 RESID 54 (A): N 122.310 122.310 121.634 0.676 RESID 54 (A): HA 4.222 4.222 4.163 0.059 RESID 54 (A): C 177.620 177.620 178.446 -0.826 RESID 54 (A): CA 53.250 53.250 54.309 -1.059 RESID 54 (A): CB 18.820 18.820 18.342 0.478 RESID 54 (A): H 7.969 7.969 7.436 0.533 RESID 55 (L): N 117.930 117.930 117.224 0.706 RESID 55 (L): HA 4.233 4.233 4.296 -0.063 RESID 55 (L): C 176.740 176.740 176.359 0.381 RESID 55 (L): CA 55.420 55.420 54.118 1.302 RESID 55 (L): CB 42.350 42.350 41.769 0.581 RESID 55 (L): H 7.696 7.696 7.375 0.321 RESID 56 (H): N 117.120 117.120 117.336 -0.216 RESID 56 (H): HA 4.665 4.665 4.254 0.411 RESID 56 (H): C 174.150 174.150 173.930 0.220 RESID 56 (H): CA 55.420 55.420 56.602 -1.182 RESID 56 (H): CB 29.250 29.250 27.602 1.648 RESID 56 (H): H 8.196 8.196 7.764 0.432 RESID 57 (L): N 120.690 120.690 120.735 -0.045 RESID 57 (L): HA 4.414 4.414 4.371 0.043 RESID 57 (L): C 175.760 175.760 176.960 -1.200 RESID 57 (L): CA 55.410 55.410 54.623 0.787 RESID 57 (L): CB 42.470 42.470 43.262 -0.792 RESID 57 (L): H 7.989 7.989 7.711 0.278 RESID 58 (V): N 119.740 119.740 122.207 -2.467 RESID 58 (V): HA 4.485 4.485 4.423 0.062 RESID 58 (V): C 173.880 173.880 173.870 0.010 RESID 58 (V): CA 59.520 59.520 59.678 -0.158 RESID 58 (V): CB 32.710 32.710 32.537 0.173 RESID 58 (V): H 7.848 7.848 8.197 -0.349 RESID 59 (P): HA 4.449 4.449 4.559 -0.110 RESID 59 (P): C 174.250 174.250 176.332 -2.082 RESID 59 (P): CA 63.200 63.200 63.444 -0.244 RESID 59 (P): CB 32.120 32.120 32.559 -0.439 RESID 60 (R): N 121.450 121.450 123.031 -1.581 RESID 60 (R): HA 4.335 4.335 4.305 0.030 RESID 60 (R): C 176.620 176.620 176.884 -0.264 RESID 60 (R): CA 56.460 56.460 56.488 -0.028 RESID 60 (R): CB 30.720 30.720 30.357 0.363 RESID 60 (R): H 8.397 8.397 8.579 -0.182 RESID 61 (G): N 110.770 110.770 108.377 2.393 RESID 61 (G): C 174.090 174.090 175.247 -1.157 RESID 61 (G): CA 45.650 45.650 45.335 0.315 RESID 61 (G): H 8.541 8.541 8.192 0.349 RESID 62 (S): N 115.890 115.890 115.425 0.465 RESID 62 (S): HA 4.470 4.470 4.361 0.109 RESID 62 (S): C 174.270 174.270 174.966 -0.696 RESID 62 (S): CA 58.750 58.750 59.531 -0.781 RESID 62 (S): CB 64.100 64.100 63.433 0.667 RESID 62 (S): H 8.145 8.145 8.397 -0.252 RESID 63 (K): N 122.680 122.680 119.729 2.951 RESID 63 (K): HA 4.372 4.372 4.546 -0.174 RESID 63 (K): C 175.950 175.950 175.104 0.846 RESID 63 (K): CA 56.120 56.120 54.872 1.248 RESID 63 (K): CB 32.830 32.830 32.893 -0.063 RESID 63 (K): H 8.336 8.336 7.607 0.729 RESID 64 (R): N 120.930 120.930 125.704 -4.774 RESID 64 (R): HA 4.395 4.395 4.328 0.067 RESID 64 (R): C 175.550 175.550 176.076 -0.526 RESID 64 (R): CA 56.350 56.350 56.375 -0.025 RESID 64 (R): CB 30.950 30.950 30.622 0.328 RESID 64 (R): H 8.187 8.187 8.652 -0.465 RESID 65 (I): N 121.120 121.120 126.466 -5.346 RESID 65 (I): HA 4.255 4.255 4.252 0.003 RESID 65 (I): C 175.880 175.880 176.810 -0.930 RESID 65 (I): CA 61.170 61.170 61.767 -0.597 RESID 65 (I): CB 38.820 38.820 38.726 0.094 RESID 65 (I): H 8.165 8.165 8.593 -0.428 RESID 66 (S): N 120.720 120.720 112.920 7.800 RESID 66 (S): HA 4.511 4.511 4.152 0.359 RESID 66 (S): C 174.490 174.490 175.259 -0.769 RESID 66 (S): CA 58.580 58.580 59.304 -0.724 RESID 66 (S): CB 64.110 64.110 62.170 1.940 RESID 66 (S): H 8.346 8.346 8.216 0.130 RESID 67 (G): N 110.050 110.050 108.791 1.259 RESID 67 (G): C 175.840 175.840 174.576 1.264 RESID 67 (G): CA 45.480 45.480 45.426 0.054 RESID 67 (G): H 8.275 8.275 8.429 -0.154 RESID 68 (L): N 120.990 120.990 122.599 -1.609 RESID 68 (L): HA 4.492 4.492 4.694 -0.202 RESID 68 (L): C 177.450 177.450 176.944 0.506 RESID 68 (L): CA 55.410 55.410 53.412 1.998 RESID 68 (L): CB 42.710 42.710 41.311 1.399 RESID 68 (L): H 8.057 8.057 7.914 0.143 RESID 70 (Y): HA 4.039 4.039 4.016 0.023 RESID 70 (Y): CA 61.650 61.650 62.462 -0.812 RESID 70 (Y): CB 38.250 38.250 38.195 0.055 RESID 71 (E): N 117.580 117.580 119.433 -1.853 RESID 71 (E): HA 4.173 4.173 3.916 0.257 RESID 71 (E): CA 60.120 60.120 59.884 0.236 RESID 71 (E): CB 29.080 29.080 29.185 -0.105 RESID 71 (E): H 8.999 8.999 8.653 0.346 RESID 72 (E): N 119.620 119.620 119.595 0.025 RESID 72 (E): HA 4.165 4.165 4.034 0.131 RESID 72 (E): C 178.090 178.090 179.371 -1.281 RESID 72 (E): CA 58.350 58.350 59.229 -0.879 RESID 72 (E): CB 29.880 29.880 29.770 0.110 RESID 72 (E): H 7.760 7.760 7.772 -0.012 RESID 73 (V): N 117.510 117.510 119.945 -2.435 RESID 73 (V): HA 3.757 3.757 3.486 0.271 RESID 73 (V): C 176.620 176.620 177.540 -0.920 RESID 73 (V): CA 65.450 65.450 66.405 -0.955 RESID 73 (V): CB 31.540 31.540 31.437 0.103 RESID 73 (V): H 7.869 7.869 8.302 -0.433 RESID 74 (R): N 120.440 120.440 120.199 0.241 RESID 74 (R): HA 3.649 3.649 3.727 -0.078 RESID 74 (R): C 176.860 176.860 178.130 -1.270 RESID 74 (R): CA 59.950 59.950 59.461 0.489 RESID 74 (R): CB 30.070 30.070 29.947 0.123 RESID 74 (R): H 8.335 8.335 8.140 0.195 RESID 75 (A): N 119.490 119.490 121.079 -1.589 RESID 75 (A): HA 4.157 4.157 4.217 -0.060 RESID 75 (A): C 180.380 180.380 179.864 0.516 RESID 75 (A): CA 55.540 55.540 54.666 0.874 RESID 75 (A): CB 18.320 18.320 18.366 -0.046 RESID 75 (A): H 7.725 7.725 7.913 -0.188 RESID 76 (V): N 116.910 116.910 119.729 -2.819 RESID 76 (V): HA 4.125 4.125 3.846 0.279 RESID 76 (V): C 178.340 178.340 177.327 1.013 RESID 76 (V): CA 64.950 64.950 64.873 0.077 RESID 76 (V): CB 31.820 31.820 31.536 0.284 RESID 76 (V): H 7.814 7.814 7.802 0.012 RESID 77 (L): N 121.020 121.020 120.683 0.337 RESID 77 (L): HA 4.425 4.425 3.825 0.600 RESID 77 (L): C 177.930 177.930 178.339 -0.409 RESID 77 (L): CA 57.250 57.250 58.358 -1.108 RESID 77 (L): CB 43.010 43.010 41.263 1.747 RESID 77 (L): H 8.389 8.389 8.420 -0.031 RESID 78 (K): N 120.530 120.530 120.107 0.423 RESID 78 (K): HA 3.907 3.907 4.043 -0.136 RESID 78 (K): C 177.320 177.320 178.392 -1.072 RESID 78 (K): CA 61.350 61.350 60.573 0.777 RESID 78 (K): CB 32.450 32.450 32.066 0.384 RESID 78 (K): H 8.757 8.757 8.073 0.684 RESID 79 (S): N 113.040 113.040 115.039 -1.999 RESID 79 (S): HA 4.270 4.270 4.106 0.164 RESID 79 (S): C 177.320 177.320 176.490 0.830 RESID 79 (S): CA 62.250 62.250 61.647 0.603 RESID 79 (S): CB 63.050 63.050 62.970 0.080 RESID 79 (S): H 8.055 8.055 7.655 0.400 RESID 80 (F): N 123.520 123.520 122.857 0.663 RESID 80 (F): HA 4.255 4.255 4.224 0.031 RESID 80 (F): C 176.480 176.480 176.969 -0.489 RESID 80 (F): CA 60.650 60.650 61.092 -0.442 RESID 80 (F): CB 39.450 39.450 38.995 0.455 RESID 80 (F): H 7.734 7.734 8.078 -0.344 RESID 81 (L): N 119.370 119.370 119.744 -0.374 RESID 81 (L): HA 3.558 3.558 3.387 0.171 RESID 81 (L): C 178.280 178.280 179.039 -0.759 RESID 81 (L): CA 57.650 57.650 58.228 -0.578 RESID 81 (L): CB 42.750 42.750 41.480 1.270 RESID 81 (L): H 8.693 8.693 9.030 -0.337 RESID 82 (E): N 118.350 118.350 118.650 -0.300 RESID 82 (E): HA 3.785 3.785 3.905 -0.120 RESID 82 (E): C 177.870 177.870 179.218 -1.348 RESID 82 (E): CA 60.550 60.550 59.496 1.054 RESID 82 (E): CB 29.280 29.280 28.980 0.300 RESID 82 (E): H 8.869 8.869 8.698 0.171 RESID 83 (S): N 113.610 113.610 115.066 -1.456 RESID 83 (S): HA 4.165 4.165 4.197 -0.032 RESID 83 (S): C 177.830 177.830 176.605 1.225 RESID 83 (S): CA 61.150 61.150 61.000 0.150 RESID 83 (S): CB 62.750 62.750 62.504 0.246 RESID 83 (S): H 7.474 7.474 8.187 -0.713 RESID 84 (V): N 121.040 121.040 121.903 -0.863 RESID 84 (V): HA 3.660 3.660 3.568 0.092 RESID 84 (V): C 179.270 179.270 178.081 1.189 RESID 84 (V): CA 65.750 65.750 66.671 -0.921 RESID 84 (V): CB 32.030 32.030 30.904 1.126 RESID 84 (V): H 7.668 7.668 7.995 -0.327 RESID 85 (I): N 123.350 123.350 119.788 3.562 RESID 85 (I): HA 3.537 3.537 3.551 -0.014 RESID 85 (I): C 176.550 176.550 177.948 -1.398 RESID 85 (I): CA 66.710 66.710 65.660 1.050 RESID 85 (I): CB 36.210 36.210 37.425 -1.215 RESID 85 (I): H 9.086 9.086 7.970 1.116 RESID 86 (R): N 120.150 120.150 119.587 0.563 RESID 86 (R): HA 3.802 3.802 3.928 -0.126 RESID 86 (R): C 178.920 178.920 178.991 -0.071 RESID 86 (R): CA 59.980 59.980 60.182 -0.202 RESID 86 (R): CB 29.650 29.650 29.901 -0.252 RESID 86 (R): H 8.125 8.125 7.726 0.399 RESID 87 (D): N 118.810 118.810 120.066 -1.256 RESID 87 (D): HA 4.537 4.537 4.515 0.022 RESID 87 (D): C 178.050 178.050 178.748 -0.698 RESID 87 (D): CA 57.140 57.140 56.830 0.310 RESID 87 (D): CB 40.520 40.520 40.281 0.239 RESID 87 (D): H 7.668 7.668 8.372 -0.704 RESID 88 (S): N 119.350 119.350 117.575 1.775 RESID 88 (S): HA 4.166 4.166 4.747 -0.581 RESID 88 (S): C 175.350 175.350 176.706 -1.356 RESID 88 (S): CA 57.170 57.170 61.608 -4.438 RESID 88 (S): CB 64.050 64.050 63.455 0.596 RESID 88 (S): H 8.506 8.506 8.338 0.168 RESID 89 (V): N 121.240 121.240 122.434 -1.194 RESID 89 (V): HA 3.611 3.611 3.927 -0.316 RESID 89 (V): C 177.440 177.440 178.404 -0.964 RESID 89 (V): CA 65.990 65.990 66.620 -0.630 RESID 89 (V): CB 31.240 31.240 30.997 0.242 RESID 89 (V): H 8.505 8.505 8.913 -0.408 RESID 90 (T): N 117.040 117.040 117.837 -0.797 RESID 90 (T): HA 4.013 4.013 3.953 0.060 RESID 90 (T): C 177.410 177.410 177.070 0.340 RESID 90 (T): CA 66.550 66.550 67.358 -0.808 RESID 90 (T): CB 68.220 68.220 68.525 -0.305 RESID 90 (T): H 8.016 8.016 7.654 0.362 RESID 91 (Y): N 122.770 122.770 120.450 2.320 RESID 91 (Y): HA 4.162 4.162 4.400 -0.238 RESID 91 (Y): C 178.180 178.180 178.480 -0.300 RESID 91 (Y): CA 62.470 62.470 61.288 1.182 RESID 91 (Y): CB 38.030 38.030 37.811 0.219 RESID 91 (Y): H 7.822 7.822 8.103 -0.281 RESID 92 (T): N 119.350 119.350 113.695 5.655 RESID 92 (T): HA 3.678 3.678 4.052 -0.374 RESID 92 (T): C 175.880 175.880 177.232 -1.352 RESID 92 (T): CA 67.390 67.390 66.121 1.269 RESID 92 (T): CB 69.190 69.190 68.375 0.815 RESID 92 (T): H 8.160 8.160 8.839 -0.679 RESID 93 (E): N 118.840 118.840 122.287 -3.447 RESID 93 (E): HA 4.238 4.238 4.096 0.142 RESID 93 (E): C 181.340 181.340 179.396 1.944 RESID 93 (E): CA 58.290 58.290 59.373 -1.083 RESID 93 (E): CB 28.890 28.890 28.879 0.011 RESID 93 (E): H 8.514 8.514 8.975 -0.461 RESID 94 (H): N 120.870 120.870 120.301 0.569 RESID 94 (H): HA 4.465 4.465 4.323 0.142 RESID 94 (H): C 175.390 175.390 175.467 -0.077 RESID 94 (H): CA 58.250 58.250 58.859 -0.609 RESID 94 (H): CB 28.110 28.110 29.953 -1.843 RESID 94 (H): H 8.531 8.531 8.156 0.375 RESID 95 (A): N 121.010 121.010 119.418 1.592 RESID 95 (A): HA 4.335 4.335 4.463 -0.128 RESID 95 (A): C 175.380 175.380 175.614 -0.234 RESID 95 (A): CA 51.750 51.750 51.154 0.596 RESID 95 (A): CB 18.710 18.710 19.076 -0.366 RESID 95 (A): H 7.525 7.525 7.686 -0.161 RESID 96 (K): N 115.990 115.990 114.833 1.157 RESID 96 (K): HA 3.955 3.955 3.857 0.098 RESID 96 (K): C 175.020 175.020 176.087 -1.067 RESID 96 (K): CA 56.590 56.590 57.324 -0.734 RESID 96 (K): CB 28.650 28.650 29.375 -0.725 RESID 96 (K): H 8.232 8.232 8.040 0.192 RESID 97 (R): N 116.850 116.850 120.145 -3.295 RESID 97 (R): HA 4.651 4.651 4.411 0.240 RESID 97 (R): C 175.250 175.250 174.300 0.950 RESID 97 (R): CA 55.010 55.010 54.812 0.198 RESID 97 (R): CB 35.170 35.170 33.368 1.802 RESID 97 (R): H 7.685 7.685 8.689 -1.004 RESID 98 (K): N 115.990 115.990 121.026 -5.036 RESID 98 (K): HA 4.409 4.409 4.600 -0.191 RESID 98 (K): C 174.320 174.320 174.301 0.019 RESID 98 (K): CA 54.500 54.500 55.341 -0.841 RESID 98 (K): CB 33.590 33.590 31.541 2.049 RESID 98 (K): H 8.232 8.232 8.412 -0.180 RESID 99 (T): N 114.310 114.310 115.344 -1.034 RESID 99 (T): HA 4.769 4.769 4.740 0.029 RESID 99 (T): C 172.170 172.170 172.734 -0.564 RESID 99 (T): CA 60.510 60.510 61.858 -1.348 RESID 99 (T): CB 70.180 70.180 72.361 -2.181 RESID 99 (T): H 6.768 6.768 7.752 -0.984 RESID 100 (V): N 128.820 128.820 124.504 4.316 RESID 100 (V): HA 3.987 3.987 4.130 -0.143 RESID 100 (V): C 175.690 175.690 174.697 0.993 RESID 100 (V): CA 61.950 61.950 60.779 1.171 RESID 100 (V): CB 32.290 32.290 32.420 -0.130 RESID 100 (V): H 8.690 8.690 9.106 -0.416 RESID 101 (T): N 118.310 118.310 115.962 2.348 RESID 101 (T): HA 4.798 4.798 4.709 0.089 RESID 101 (T): C 176.460 176.460 175.096 1.364 RESID 101 (T): CA 59.990 59.990 59.616 0.374 RESID 101 (T): CB 72.550 72.550 71.769 0.781 RESID 101 (T): H 9.263 9.263 8.231 1.032 RESID 102 (S): N 115.810 115.810 118.289 -2.479 RESID 102 (S): HA 3.913 3.913 4.104 -0.191 RESID 102 (S): C 175.210 175.210 176.269 -1.059 RESID 102 (S): CA 61.850 61.850 60.944 0.906 RESID 102 (S): CB 61.850 61.850 62.879 -1.029 RESID 102 (S): H 9.148 9.148 8.839 0.309 RESID 103 (L): N 121.540 121.540 123.616 -2.076 RESID 103 (L): HA 3.965 3.965 4.122 -0.157 RESID 103 (L): C 177.780 177.780 178.192 -0.412 RESID 103 (L): CA 57.630 57.630 57.417 0.213 RESID 103 (L): CB 41.430 41.430 40.652 0.778 RESID 103 (L): H 7.389 7.389 7.828 -0.439 RESID 104 (D): N 120.260 120.260 118.648 1.612 RESID 104 (D): HA 4.240 4.240 4.027 0.213 RESID 104 (D): C 177.230 177.230 178.653 -1.423 RESID 104 (D): CA 58.140 58.140 56.942 1.198 RESID 104 (D): CB 41.050 41.050 40.594 0.456 RESID 104 (D): H 7.240 7.240 7.659 -0.419 RESID 105 (V): N 118.230 118.230 119.963 -1.733 RESID 105 (V): HA 4.025 4.025 3.720 0.305 RESID 105 (V): C 177.550 177.550 178.263 -0.713 RESID 105 (V): CA 65.270 65.270 66.635 -1.365 RESID 105 (V): CB 31.570 31.570 31.519 0.051 RESID 105 (V): H 7.150 7.150 7.575 -0.425 RESID 106 (V): N 120.450 120.450 120.633 -0.183 RESID 106 (V): HA 3.512 3.512 3.591 -0.079 RESID 106 (V): C 178.520 178.520 178.348 0.172 RESID 106 (V): CA 67.440 67.440 67.180 0.260 RESID 106 (V): CB 31.770 31.770 31.807 -0.037 RESID 106 (V): H 8.380 8.380 8.015 0.365 RESID 107 (Y): N 120.160 120.160 119.196 0.964 RESID 107 (Y): HA 4.113 4.113 4.050 0.063 RESID 107 (Y): C 177.950 177.950 177.759 0.191 RESID 107 (Y): CA 60.150 60.150 60.065 0.085 RESID 107 (Y): CB 36.210 36.210 36.784 -0.574 RESID 107 (Y): H 8.246 8.246 8.198 0.048 RESID 108 (A): N 123.660 123.660 122.283 1.377 RESID 108 (A): HA 4.018 4.018 4.170 -0.152 RESID 108 (A): C 180.350 180.350 179.929 0.421 RESID 108 (A): CA 55.670 55.670 55.107 0.563 RESID 108 (A): CB 20.650 20.650 18.429 2.221 RESID 108 (A): H 7.912 7.912 8.163 -0.251 RESID 109 (L): N 119.820 119.820 119.265 0.555 RESID 109 (L): HA 3.887 3.887 4.086 -0.199 RESID 109 (L): C 179.290 179.290 179.280 0.010 RESID 109 (L): CA 57.870 57.870 57.337 0.533 RESID 109 (L): CB 41.430 41.430 41.885 -0.455 RESID 109 (L): H 8.727 8.727 8.328 0.399 RESID 110 (K): N 120.420 120.420 119.970 0.450 RESID 110 (K): HA 4.158 4.158 4.165 -0.007 RESID 110 (K): C 179.470 179.470 179.748 -0.278 RESID 110 (K): CA 58.850 58.850 59.293 -0.443 RESID 110 (K): CB 32.050 32.050 32.467 -0.416 RESID 110 (K): H 8.180 8.180 8.387 -0.207 RESID 111 (R): N 119.820 119.820 116.969 2.851 RESID 111 (R): HA 4.142 4.142 4.217 -0.075 RESID 111 (R): C 177.240 177.240 178.397 -1.157 RESID 111 (R): CA 58.150 58.150 58.261 -0.111 RESID 111 (R): CB 29.810 29.810 29.819 -0.009 RESID 111 (R): H 7.765 7.765 7.940 -0.175 RESID 112 (Q): N 116.120 116.120 118.348 -2.228 RESID 112 (Q): HA 4.435 4.435 4.294 0.141 RESID 112 (Q): C 176.060 176.060 176.168 -0.108 RESID 112 (Q): CA 55.550 55.550 56.254 -0.704 RESID 112 (Q): CB 28.760 28.760 29.388 -0.628 RESID 112 (Q): H 7.856 7.856 7.653 0.203 RESID 113 (G): N 108.070 108.070 107.299 0.771 RESID 113 (G): C 174.240 174.240 173.744 0.496 RESID 113 (G): CA 45.953 45.953 44.537 1.416 RESID 113 (G): H 8.048 8.048 7.672 0.376 RESID 114 (R): N 119.710 119.710 120.273 -0.563 RESID 114 (R): HA 4.565 4.565 4.657 -0.092 RESID 114 (R): C 175.490 175.490 176.493 -1.003 RESID 114 (R): CA 57.950 57.950 54.311 3.639 RESID 114 (R): CB 31.510 31.510 32.376 -0.866 RESID 114 (R): H 8.116 8.116 7.502 0.614 RESID 115 (T): N 114.890 114.890 112.330 2.560 RESID 115 (T): HA 4.262 4.262 3.784 0.478 RESID 115 (T): C 173.460 173.460 173.703 -0.243 RESID 115 (T): CA 61.820 61.820 63.178 -1.358 RESID 115 (T): CB 70.050 70.050 67.850 2.200 RESID 115 (T): H 8.143 8.143 8.476 -0.333 RESID 116 (L): N 124.070 124.070 119.588 4.482 RESID 116 (L): HA 4.425 4.425 4.258 0.167 RESID 116 (L): C 175.830 175.830 177.459 -1.629 RESID 116 (L): CA 54.760 54.760 54.846 -0.087 RESID 116 (L): CB 43.280 43.280 42.975 0.305 RESID 116 (L): H 8.143 8.143 7.425 0.718 RESID 117 (Y): N 121.630 121.630 120.836 0.794 RESID 117 (Y): HA 4.550 4.550 4.705 -0.155 RESID 117 (Y): C 175.830 175.830 176.589 -0.759 RESID 117 (Y): CA 58.140 58.140 58.317 -0.177 RESID 117 (Y): CB 38.850 38.850 39.380 -0.530 RESID 117 (Y): H 8.213 8.213 8.375 -0.162 RESID 118 (G): N 110.050 110.050 106.706 3.344 RESID 118 (G): C 173.660 173.660 173.990 -0.330 RESID 118 (G): CA 45.470 45.470 45.239 0.231 RESID 118 (G): H 8.275 8.275 8.050 0.225 RESID 119 (F): N 119.610 119.610 119.697 -0.087 RESID 119 (F): HA 4.612 4.612 4.683 -0.071 RESID 119 (F): C 175.280 175.280 175.734 -0.454 RESID 119 (F): CA 58.060 58.060 57.224 0.836 RESID 119 (F): CB 40.050 40.050 39.798 0.252 RESID 119 (F): H 8.033 8.033 8.123 -0.090 RESID 120 (G): N 110.930 110.930 109.549 1.381 RESID 120 (G): C 173.050 173.050 174.103 -1.053 RESID 120 (G): CA 45.650 45.650 44.919 0.731 RESID 120 (G): H 8.334 8.334 7.903 0.431 N HA C CA CB H RESID 3 (S): 0.800 0.135 ----- -0.267 0.649 -0.008 RESID 4 (K): -1.661 0.177 ----- -0.516 -0.217 0.597 RESID 7 (F): ----- -0.157 -1.055 1.319 2.041 ----- RESID 8 (A): -1.039 -0.076 -1.610 0.286 -0.487 0.724 RESID 9 (R): 0.913 0.034 -1.158 0.429 0.414 -0.075 RESID 10 (L): -0.087 0.181 -1.317 -0.354 -0.134 -0.660 RESID 11 (V): -2.338 -0.217 -0.386 0.209 0.635 -0.630 RESID 12 (K): 2.013 0.026 -2.315 -1.261 0.099 -0.671 RESID 13 (E): -1.263 0.124 0.267 0.232 0.239 0.079 RESID 14 (V): -2.226 0.545 0.609 -0.107 -0.109 -0.299 RESID 15 (T): -3.078 0.103 1.924 -0.361 0.292 0.295 RESID 16 (D): 2.118 0.162 0.461 0.280 -0.133 0.361 RESID 17 (E): 1.906 0.008 -1.507 0.121 -0.537 0.224 RESID 18 (F): -1.122 -0.118 -0.183 2.385 1.806 0.571 RESID 19 (T): 2.155 0.175 0.072 0.804 0.793 -0.348 RESID 20 (T): -2.461 0.184 -0.420 -0.641 0.517 0.500 RESID 21 (K): -1.245 -0.008 0.030 0.603 0.955 -0.435 RESID 22 (D): -2.217 0.067 -1.188 -0.933 1.166 0.192 RESID 23 (Q): 2.340 0.341 -1.240 -0.578 0.288 -0.133 RESID 24 (D): 4.211 -0.155 -0.270 1.196 -1.066 -0.306 RESID 25 (L): -0.005 0.291 -0.357 -0.465 0.802 -0.055 RESID 26 (R): 3.113 0.059 -0.341 -1.078 -0.041 0.049 RESID 27 (W): -4.610 -0.272 -0.250 -0.832 0.590 0.019 RESID 28 (Q): -2.006 -0.445 -0.997 2.239 3.410 0.462 RESID 29 (S): ----- 0.043 ----- 1.985 -0.010 ----- RESID 30 (M): ----- 0.046 0.354 0.964 1.137 ----- RESID 31 (A): -0.322 0.119 -1.903 0.374 0.985 -0.144 RESID 32 (I): -0.076 -0.061 0.597 -1.813 -1.754 0.204 RESID 33 (M): 0.245 0.121 -0.607 0.335 0.984 0.322 RESID 34 (A): 0.223 -0.139 0.435 -0.248 -1.034 -0.538 RESID 35 (L): -0.867 -0.114 0.385 -0.621 1.222 0.578 RESID 36 (Q): 4.142 -0.370 -1.156 1.705 -0.006 0.731 RESID 37 (E): 0.973 -0.360 0.221 0.868 -1.219 0.305 RESID 38 (A): -0.885 0.290 -0.223 -0.846 0.743 0.207 RESID 39 (S): 1.119 0.013 -2.442 0.787 1.567 0.098 RESID 40 (E): 2.006 -0.640 -1.413 1.118 -1.023 -0.409 RESID 41 (A): -2.511 -0.062 0.974 0.258 0.132 -0.287 RESID 42 (Y): 0.572 -0.093 -0.349 -1.473 -0.150 0.279 RESID 43 (L): 0.096 -0.050 -0.846 -0.794 0.134 0.243 RESID 44 (V): -0.432 -0.068 -0.054 0.160 -0.086 0.457 RESID 45 (G): -1.676 ----- 0.108 0.377 ----- -0.086 RESID 46 (L): -1.612 -0.031 1.321 -0.081 0.441 -0.081 RESID 47 (L): -2.377 0.205 -0.153 -1.208 0.161 -0.476 RESID 48 (E): -0.361 0.160 -1.095 -1.258 0.220 -0.384 RESID 49 (H): -3.205 0.476 -2.303 -2.562 -0.468 -0.185 RESID 50 (T): -0.189 0.404 -0.614 0.714 0.240 -0.318 RESID 51 (N): 2.805 0.410 -1.300 -1.942 0.923 -0.063 RESID 52 (L): 3.473 0.038 -1.083 0.784 0.688 0.020 RESID 53 (L): -0.240 0.255 -0.838 -1.139 0.752 0.230 RESID 54 (A): 0.676 0.059 -0.826 -1.059 0.478 0.533 RESID 55 (L): 0.706 -0.063 0.381 1.302 0.581 0.321 RESID 56 (H): -0.216 0.411 0.220 -1.182 1.648 0.432 RESID 57 (L): -0.045 0.043 -1.200 0.787 -0.792 0.278 RESID 58 (V): -2.467 0.062 0.010 -0.158 0.173 -0.349 RESID 59 (P): ----- -0.110 -2.082 -0.244 -0.439 ----- RESID 60 (R): -1.581 0.030 -0.264 -0.028 0.363 -0.182 RESID 61 (G): 2.393 ----- -1.157 0.315 ----- 0.349 RESID 62 (S): 0.465 0.109 -0.696 -0.781 0.667 -0.252 RESID 63 (K): 2.951 -0.174 0.846 1.248 -0.063 0.729 RESID 64 (R): -4.774 0.067 -0.526 -0.025 0.328 -0.465 RESID 65 (I): -5.346 0.003 -0.930 -0.597 0.094 -0.428 RESID 66 (S): 7.800 0.359 -0.769 -0.724 1.940 0.130 RESID 67 (G): 1.259 ----- 1.264 0.054 ----- -0.154 RESID 68 (L): -1.609 -0.202 0.506 1.998 1.399 0.143 RESID 70 (Y): ----- 0.023 ----- -0.812 0.055 ----- RESID 71 (E): -1.853 0.257 ----- 0.236 -0.105 0.346 RESID 72 (E): 0.025 0.131 -1.281 -0.879 0.110 -0.012 RESID 73 (V): -2.435 0.271 -0.920 -0.955 0.103 -0.433 RESID 74 (R): 0.241 -0.078 -1.270 0.489 0.123 0.195 RESID 75 (A): -1.589 -0.060 0.516 0.874 -0.046 -0.188 RESID 76 (V): -2.819 0.279 1.013 0.077 0.284 0.012 RESID 77 (L): 0.337 0.600 -0.409 -1.108 1.747 -0.031 RESID 78 (K): 0.423 -0.136 -1.072 0.777 0.384 0.684 RESID 79 (S): -1.999 0.164 0.830 0.603 0.080 0.400 RESID 80 (F): 0.663 0.031 -0.489 -0.442 0.455 -0.344 RESID 81 (L): -0.374 0.171 -0.759 -0.578 1.270 -0.337 RESID 82 (E): -0.300 -0.120 -1.348 1.054 0.300 0.171 RESID 83 (S): -1.456 -0.032 1.225 0.150 0.246 -0.713 RESID 84 (V): -0.863 0.092 1.189 -0.921 1.126 -0.327 RESID 85 (I): 3.562 -0.014 -1.398 1.050 -1.215 1.116 RESID 86 (R): 0.563 -0.126 -0.071 -0.202 -0.252 0.399 RESID 87 (D): -1.256 0.022 -0.698 0.310 0.239 -0.704 RESID 88 (S): 1.775 -0.581 -1.356 -4.438 0.596 0.168 RESID 89 (V): -1.194 -0.316 -0.964 -0.630 0.242 -0.408 RESID 90 (T): -0.797 0.060 0.340 -0.808 -0.305 0.362 RESID 91 (Y): 2.320 -0.238 -0.300 1.182 0.219 -0.281 RESID 92 (T): 5.655 -0.374 -1.352 1.269 0.815 -0.679 RESID 93 (E): -3.447 0.142 1.944 -1.083 0.011 -0.461 RESID 94 (H): 0.569 0.142 -0.077 -0.609 -1.843 0.375 RESID 95 (A): 1.592 -0.128 -0.234 0.596 -0.366 -0.161 RESID 96 (K): 1.157 0.098 -1.067 -0.734 -0.725 0.192 RESID 97 (R): -3.295 0.240 0.950 0.198 1.802 -1.004 RESID 98 (K): -5.036 -0.191 0.019 -0.841 2.049 -0.180 RESID 99 (T): -1.034 0.029 -0.564 -1.348 -2.181 -0.984 RESID 100 (V): 4.316 -0.143 0.993 1.171 -0.130 -0.416 RESID 101 (T): 2.348 0.089 1.364 0.374 0.781 1.032 RESID 102 (S): -2.479 -0.191 -1.059 0.906 -1.029 0.309 RESID 103 (L): -2.076 -0.157 -0.412 0.213 0.778 -0.439 RESID 104 (D): 1.612 0.213 -1.423 1.198 0.456 -0.419 RESID 105 (V): -1.733 0.305 -0.713 -1.365 0.051 -0.425 RESID 106 (V): -0.183 -0.079 0.172 0.260 -0.037 0.365 RESID 107 (Y): 0.964 0.063 0.191 0.085 -0.574 0.048 RESID 108 (A): 1.377 -0.152 0.421 0.563 2.221 -0.251 RESID 109 (L): 0.555 -0.199 0.010 0.533 -0.455 0.399 RESID 110 (K): 0.450 -0.007 -0.278 -0.443 -0.416 -0.207 RESID 111 (R): 2.851 -0.075 -1.157 -0.111 -0.009 -0.175 RESID 112 (Q): -2.228 0.141 -0.108 -0.704 -0.628 0.203 RESID 113 (G): 0.771 ----- 0.496 1.416 ----- 0.376 RESID 114 (R): -0.563 -0.092 -1.003 3.639 -0.866 0.614 RESID 115 (T): 2.560 0.478 -0.243 -1.358 2.200 -0.333 RESID 116 (L): 4.482 0.167 -1.629 -0.087 0.305 0.718 RESID 117 (Y): 0.794 -0.155 -0.759 -0.177 -0.530 -0.162 RESID 118 (G): 3.344 ----- -0.330 0.231 ----- 0.225 RESID 119 (F): -0.087 -0.071 -0.454 0.836 0.252 -0.090 RESID 120 (G): 1.381 ----- -1.053 0.731 ----- 0.431 DATA CS_STAT_INFO N RMS: 2.268 ppm Count: 110 Average Difference: -0.026 +/- 2.278 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 122 Average Difference: -0.048 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 110 Average Difference: 0.391 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 116 Average Difference: 0.005 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 110 Average Difference: -0.273 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 110 Average Difference: -0.011 +/- 0.420 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 3.922 0.253 RESID 2 (I): CA 61.880 61.880 63.471 -1.591 RESID 2 (I): CB 37.770 37.770 37.643 0.127 RESID 3 (S): N 116.020 116.020 115.478 0.542 RESID 3 (S): HA 4.435 4.435 4.325 0.110 RESID 3 (S): CA 59.590 59.590 59.584 0.006 RESID 3 (S): CB 63.640 63.640 63.427 0.213 RESID 3 (S): H 7.913 7.913 7.920 -0.007 RESID 4 (K): N 120.030 120.030 118.496 1.534 RESID 4 (K): HA 4.380 4.380 4.119 0.261 RESID 4 (K): CA 56.150 56.150 57.082 -0.932 RESID 4 (K): CB 32.850 32.850 32.134 0.716 RESID 4 (K): H 7.979 7.979 7.729 0.250 RESID 7 (F): HA 4.023 4.023 4.226 -0.203 RESID 7 (F): C 176.700 176.700 176.486 0.214 RESID 7 (F): CA 63.150 63.150 60.668 2.482 RESID 7 (F): CB 39.880 39.880 38.439 1.441 RESID 8 (A): N 121.230 121.230 122.240 -1.010 RESID 8 (A): HA 3.920 3.920 4.089 -0.169 RESID 8 (A): C 178.010 178.010 179.647 -1.637 RESID 8 (A): CA 55.630 55.630 55.286 0.344 RESID 8 (A): CB 17.750 17.750 18.264 -0.513 RESID 8 (A): H 8.715 8.715 8.761 -0.046 RESID 9 (R): N 118.910 118.910 118.145 0.765 RESID 9 (R): HA 4.081 4.081 3.945 0.136 RESID 9 (R): C 177.790 177.790 178.810 -1.020 RESID 9 (R): CA 58.700 58.700 59.472 -0.772 RESID 9 (R): CB 30.120 30.120 30.074 0.046 RESID 9 (R): H 7.618 7.618 7.677 -0.059 RESID 10 (L): N 120.830 120.830 120.707 0.123 RESID 10 (L): HA 4.233 4.233 4.003 0.230 RESID 10 (L): C 177.780 177.780 178.668 -0.888 RESID 10 (L): CA 57.680 57.680 57.901 -0.221 RESID 10 (L): CB 41.680 41.680 41.365 0.315 RESID 10 (L): H 7.752 7.752 7.776 -0.024 RESID 11 (V): N 117.150 117.150 120.001 -2.851 RESID 11 (V): HA 3.425 3.425 3.424 0.001 RESID 11 (V): C 177.830 177.830 178.051 -0.221 RESID 11 (V): CA 66.930 66.930 67.584 -0.654 RESID 11 (V): CB 31.520 31.520 31.591 -0.071 RESID 11 (V): H 8.180 8.180 8.632 -0.452 RESID 12 (K): N 121.880 121.880 119.550 2.330 RESID 12 (K): HA 3.998 3.998 3.967 0.031 RESID 12 (K): C 176.790 176.790 179.003 -2.213 RESID 12 (K): CA 58.950 58.950 60.048 -1.098 RESID 12 (K): CB 32.120 32.120 31.992 0.128 RESID 12 (K): H 7.668 7.668 8.470 -0.802 RESID 13 (E): N 118.250 118.250 119.599 -1.349 RESID 13 (E): HA 4.085 4.085 3.925 0.160 RESID 13 (E): C 179.280 179.280 178.866 0.414 RESID 13 (E): CA 59.650 59.650 59.348 0.302 RESID 13 (E): CB 29.770 29.770 29.548 0.222 RESID 13 (E): H 8.149 8.149 8.034 0.115 RESID 14 (V): N 117.450 117.450 119.839 -2.389 RESID 14 (V): HA 4.007 4.007 3.470 0.537 RESID 14 (V): C 178.350 178.350 177.929 0.421 RESID 14 (V): CA 66.220 66.220 66.409 -0.189 RESID 14 (V): CB 31.250 31.250 31.003 0.247 RESID 14 (V): H 7.974 7.974 8.481 -0.507 RESID 15 (T): N 113.780 113.780 116.394 -2.614 RESID 15 (T): HA 3.771 3.771 3.651 0.120 RESID 15 (T): C 178.190 178.190 176.384 1.806 RESID 15 (T): CA 66.990 66.990 67.202 -0.212 RESID 15 (T): CB 68.590 68.590 68.305 0.285 RESID 15 (T): H 8.569 8.569 8.343 0.226 RESID 16 (D): N 123.420 123.420 121.449 1.971 RESID 16 (D): HA 4.545 4.545 4.356 0.189 RESID 16 (D): C 178.450 178.450 177.922 0.528 RESID 16 (D): CA 57.410 57.410 57.000 0.410 RESID 16 (D): CB 39.880 39.880 39.721 0.159 RESID 16 (D): H 8.664 8.664 8.266 0.398 RESID 17 (E): N 120.180 120.180 118.200 1.980 RESID 17 (E): HA 4.089 4.089 4.074 0.015 RESID 17 (E): C 178.220 178.220 179.723 -1.503 RESID 17 (E): CA 59.050 59.050 58.927 0.123 RESID 17 (E): CB 28.850 28.850 29.408 -0.558 RESID 17 (E): H 7.705 7.705 7.484 0.221 RESID 18 (F): N 117.450 117.450 118.336 -0.886 RESID 18 (F): HA 4.396 4.396 4.496 -0.100 RESID 18 (F): C 177.130 177.130 178.006 -0.876 RESID 18 (F): CA 60.720 60.720 58.214 2.506 RESID 18 (F): CB 39.880 39.880 38.203 1.677 RESID 18 (F): H 7.911 7.911 7.437 0.474 RESID 19 (T): N 115.450 115.450 113.889 1.561 RESID 19 (T): HA 4.510 4.510 4.397 0.113 RESID 19 (T): C 175.160 175.160 174.996 0.164 RESID 19 (T): CA 63.880 63.880 63.681 0.199 RESID 19 (T): CB 69.450 69.450 67.705 1.745 RESID 19 (T): H 8.270 8.270 8.725 -0.455 RESID 20 (T): N 114.370 114.370 116.247 -1.877 RESID 20 (T): HA 4.262 4.262 4.079 0.183 RESID 20 (T): C 175.280 175.280 176.083 -0.803 RESID 20 (T): CA 63.850 63.850 64.543 -0.693 RESID 20 (T): CB 69.250 69.250 68.416 0.834 RESID 20 (T): H 7.974 7.974 7.445 0.529 RESID 21 (K): N 119.710 119.710 121.119 -1.409 RESID 21 (K): HA 4.291 4.291 4.288 0.003 RESID 21 (K): C 176.070 176.070 176.346 -0.276 RESID 21 (K): CA 57.180 57.180 56.605 0.575 RESID 21 (K): CB 32.830 32.830 31.905 0.925 RESID 21 (K): H 7.519 7.519 7.923 -0.404 RESID 22 (D): N 119.020 119.020 122.419 -3.399 RESID 22 (D): HA 4.730 4.730 4.598 0.132 RESID 22 (D): C 175.080 175.080 176.433 -1.353 RESID 22 (D): CA 53.770 53.770 54.976 -1.206 RESID 22 (D): CB 39.990 39.990 38.763 1.228 RESID 22 (D): H 7.841 7.841 7.818 0.023 RESID 23 (Q): N 120.720 120.720 117.108 3.612 RESID 23 (Q): HA 4.425 4.425 4.094 0.331 RESID 23 (Q): C 175.860 175.860 176.499 -0.639 RESID 23 (Q): CA 57.530 57.530 58.154 -0.624 RESID 23 (Q): CB 29.050 29.050 28.820 0.230 RESID 23 (Q): H 8.313 8.313 8.419 -0.106 RESID 24 (D): N 119.150 119.150 114.159 4.991 RESID 24 (D): HA 4.655 4.655 4.733 -0.078 RESID 24 (D): C 174.840 174.840 174.577 0.263 RESID 24 (D): CA 54.560 54.560 53.870 0.690 RESID 24 (D): CB 41.290 41.290 42.580 -1.290 RESID 24 (D): H 8.313 8.313 8.167 0.146 RESID 25 (L): N 121.240 121.240 120.884 0.356 RESID 25 (L): HA 4.602 4.602 4.266 0.336 RESID 25 (L): C 176.550 176.550 176.820 -0.270 RESID 25 (L): CA 55.060 55.060 55.780 -0.720 RESID 25 (L): CB 43.520 43.520 42.751 0.769 RESID 25 (L): H 7.572 7.572 8.063 -0.491 RESID 26 (R): N 123.560 123.560 120.439 3.121 RESID 26 (R): HA 4.787 4.787 4.737 0.050 RESID 26 (R): C 174.040 174.040 174.367 -0.327 RESID 26 (R): CA 54.010 54.010 55.059 -1.049 RESID 26 (R): CB 33.170 33.170 33.229 -0.059 RESID 26 (R): H 8.385 8.385 8.341 0.044 RESID 27 (W): N 121.230 121.230 125.728 -4.498 RESID 27 (W): HA 4.608 4.608 4.876 -0.268 RESID 27 (W): C 176.280 176.280 176.552 -0.272 RESID 27 (W): CA 56.110 56.110 57.002 -0.892 RESID 27 (W): CB 30.350 30.350 29.767 0.583 RESID 27 (W): H 8.824 8.824 8.811 0.013 RESID 28 (Q): N 122.270 122.270 124.816 -2.546 RESID 28 (Q): HA 4.163 4.163 4.696 -0.533 RESID 28 (Q): C 176.280 176.280 177.443 -1.163 RESID 28 (Q): CA 56.850 56.850 54.393 2.457 RESID 28 (Q): CB 32.830 32.830 29.612 3.218 RESID 28 (Q): H 8.427 8.427 7.951 0.476 RESID 29 (S): HA 4.276 4.276 4.204 0.072 RESID 29 (S): CA 63.180 63.180 61.615 1.565 RESID 29 (S): CB 62.930 62.930 63.086 -0.156 RESID 30 (M): HA 4.430 4.430 4.336 0.094 RESID 30 (M): C 178.450 178.450 177.818 0.632 RESID 30 (M): CA 57.760 57.760 58.473 -0.713 RESID 30 (M): CB 32.120 32.120 32.002 0.118 RESID 31 (A): N 122.750 122.750 122.929 -0.179 RESID 31 (A): HA 4.015 4.015 3.914 0.101 RESID 31 (A): C 178.090 178.090 179.737 -1.647 RESID 31 (A): CA 55.430 55.430 54.981 0.449 RESID 31 (A): CB 18.590 18.590 17.630 0.960 RESID 31 (A): H 7.619 7.619 7.733 -0.114 RESID 32 (I): N 117.950 117.950 118.213 -0.263 RESID 32 (I): HA 3.691 3.691 3.763 -0.072 RESID 32 (I): C 178.410 178.410 177.757 0.653 RESID 32 (I): CA 63.290 63.290 65.083 -1.793 RESID 32 (I): CB 36.120 36.120 37.924 -1.804 RESID 32 (I): H 7.503 7.503 7.281 0.222 RESID 33 (M): N 118.790 118.790 118.673 0.117 RESID 33 (M): HA 4.269 4.269 4.140 0.129 RESID 33 (M): C 177.970 177.970 178.553 -0.583 RESID 33 (M): CA 57.670 57.670 57.390 0.280 RESID 33 (M): CB 32.040 32.040 31.102 0.938 RESID 33 (M): H 8.034 8.034 7.771 0.263 RESID 34 (A): N 122.470 122.470 122.333 0.137 RESID 34 (A): HA 3.944 3.944 4.047 -0.103 RESID 34 (A): C 179.680 179.680 179.421 0.259 RESID 34 (A): CA 55.290 55.290 55.570 -0.280 RESID 34 (A): CB 17.050 17.050 17.994 -0.944 RESID 34 (A): H 8.007 8.007 8.536 -0.529 RESID 35 (L): N 118.310 118.310 118.959 -0.649 RESID 35 (L): HA 3.945 3.945 4.067 -0.122 RESID 35 (L): C 179.630 179.630 179.443 0.187 RESID 35 (L): CA 57.880 57.880 57.782 0.098 RESID 35 (L): CB 42.710 42.710 41.616 1.094 RESID 35 (L): H 8.003 8.003 7.297 0.706 RESID 36 (Q): N 122.480 122.480 118.145 4.335 RESID 36 (Q): HA 3.718 3.718 4.029 -0.311 RESID 36 (Q): C 177.850 177.850 178.955 -1.105 RESID 36 (Q): CA 60.150 60.150 58.773 1.377 RESID 36 (Q): CB 28.150 28.150 28.058 0.092 RESID 36 (Q): H 8.532 8.532 7.888 0.644 RESID 37 (E): N 120.790 120.790 119.495 1.295 RESID 37 (E): HA 4.043 4.043 4.398 -0.355 RESID 37 (E): C 179.190 179.190 178.941 0.249 RESID 37 (E): CA 59.650 59.650 58.661 0.989 RESID 37 (E): CB 28.120 28.120 29.312 -1.192 RESID 37 (E): H 8.562 8.562 8.312 0.250 RESID 38 (A): N 121.430 121.430 122.773 -1.343 RESID 38 (A): HA 4.228 4.228 3.949 0.279 RESID 38 (A): C 179.740 179.740 179.970 -0.230 RESID 38 (A): CA 54.550 54.550 55.323 -0.773 RESID 38 (A): CB 19.050 19.050 18.182 0.868 RESID 38 (A): H 8.626 8.626 8.449 0.177 RESID 39 (S): N 115.350 115.350 114.434 0.916 RESID 39 (S): HA 4.159 4.159 4.196 -0.037 RESID 39 (S): C 174.490 174.490 176.817 -2.327 RESID 39 (S): CA 62.550 62.550 61.534 1.016 RESID 39 (S): CB 64.580 64.580 62.996 1.584 RESID 39 (S): H 8.160 8.160 8.131 0.029 RESID 40 (E): N 123.380 123.380 120.587 2.793 RESID 40 (E): HA 3.545 3.545 4.140 -0.595 RESID 40 (E): C 177.080 177.080 178.596 -1.516 RESID 40 (E): CA 59.890 59.890 58.979 0.911 RESID 40 (E): CB 28.150 28.150 29.292 -1.142 RESID 40 (E): H 7.632 7.632 7.944 -0.312 RESID 41 (A): N 120.090 120.090 122.649 -2.559 RESID 41 (A): HA 4.007 4.007 4.057 -0.050 RESID 41 (A): C 180.370 180.370 179.403 0.967 RESID 41 (A): CA 54.930 54.930 54.697 0.233 RESID 41 (A): CB 18.150 18.150 17.976 0.174 RESID 41 (A): H 7.860 7.860 8.120 -0.260 RESID 42 (Y): N 120.400 120.400 119.911 0.489 RESID 42 (Y): HA 3.970 3.970 4.070 -0.100 RESID 42 (Y): C 177.220 177.220 177.607 -0.387 RESID 42 (Y): CA 60.350 60.350 61.986 -1.636 RESID 42 (Y): CB 38.450 38.450 38.688 -0.238 RESID 42 (Y): H 8.266 8.266 7.937 0.329 RESID 43 (L): N 119.630 119.630 119.660 -0.030 RESID 43 (L): HA 3.812 3.812 3.891 -0.079 RESID 43 (L): C 177.790 177.790 178.654 -0.864 RESID 43 (L): CA 57.530 57.530 58.394 -0.864 RESID 43 (L): CB 41.990 41.990 41.870 0.120 RESID 43 (L): H 8.080 8.080 7.887 0.193 RESID 44 (V): N 118.320 118.320 118.745 -0.425 RESID 44 (V): HA 3.450 3.450 3.524 -0.074 RESID 44 (V): C 177.960 177.960 178.022 -0.062 RESID 44 (V): CA 67.150 67.150 67.023 0.127 RESID 44 (V): CB 31.250 31.250 31.338 -0.088 RESID 44 (V): H 8.415 8.415 8.231 0.184 RESID 45 (G): N 106.020 106.020 107.759 -1.739 RESID 45 (G): C 176.070 176.070 175.998 0.072 RESID 45 (G): CA 47.410 47.410 47.059 0.351 RESID 45 (G): H 7.747 7.747 7.950 -0.203 RESID 46 (L): N 122.340 122.340 124.076 -1.736 RESID 46 (L): HA 4.002 4.002 4.020 -0.018 RESID 46 (L): C 179.520 179.520 178.384 1.136 RESID 46 (L): CA 57.410 57.410 57.394 0.016 RESID 46 (L): CB 42.350 42.350 42.016 0.334 RESID 46 (L): H 7.802 7.802 7.952 -0.150 RESID 47 (L): N 118.450 118.450 121.045 -2.595 RESID 47 (L): HA 4.169 4.169 4.021 0.148 RESID 47 (L): C 178.210 178.210 178.509 -0.299 RESID 47 (L): CA 56.950 56.950 58.231 -1.281 RESID 47 (L): CB 41.850 41.850 41.762 0.088 RESID 47 (L): H 8.082 8.082 8.707 -0.625 RESID 48 (E): N 116.980 116.980 116.179 0.801 RESID 48 (E): HA 4.142 4.142 3.922 0.220 RESID 48 (E): C 177.120 177.120 178.089 -0.969 RESID 48 (E): CA 57.450 57.450 59.196 -1.746 RESID 48 (E): CB 30.010 30.010 29.784 0.226 RESID 48 (E): H 7.870 7.870 8.335 -0.465 RESID 49 (H): N 114.660 114.660 117.861 -3.201 RESID 49 (H): HA 4.878 4.878 4.413 0.465 RESID 49 (H): C 174.070 174.070 176.268 -2.198 RESID 49 (H): CA 55.760 55.760 58.254 -2.494 RESID 49 (H): CB 29.880 29.880 30.644 -0.764 RESID 49 (H): H 7.833 7.833 7.854 -0.021 RESID 50 (T): N 113.050 113.050 114.111 -1.061 RESID 50 (T): HA 4.571 4.571 4.265 0.306 RESID 50 (T): C 173.390 173.390 173.722 -0.332 RESID 50 (T): CA 61.880 61.880 62.299 -0.419 RESID 50 (T): CB 70.350 70.350 67.905 2.445 RESID 50 (T): H 7.871 7.871 8.110 -0.239 RESID 51 (N): N 119.760 119.760 125.726 -5.966 RESID 51 (N): HA 4.868 4.868 4.711 0.157 RESID 51 (N): C 175.440 175.440 176.055 -0.615 RESID 51 (N): CA 52.870 52.870 54.364 -1.494 RESID 51 (N): CB 38.470 38.470 39.316 -0.846 RESID 51 (N): H 8.477 8.477 8.118 0.359 RESID 52 (L): N 121.360 121.360 121.547 -0.187 RESID 52 (L): HA 4.144 4.144 4.197 -0.053 RESID 52 (L): C 177.440 177.440 178.683 -1.243 RESID 52 (L): CA 56.880 56.880 56.768 0.112 RESID 52 (L): CB 42.240 42.240 42.001 0.239 RESID 52 (L): H 8.089 8.089 7.710 0.379 RESID 53 (L): N 119.350 119.350 120.217 -0.867 RESID 53 (L): HA 4.255 4.255 3.970 0.285 RESID 53 (L): C 177.360 177.360 178.152 -0.792 RESID 53 (L): CA 56.010 56.010 57.484 -1.474 RESID 53 (L): CB 41.770 41.770 41.012 0.758 RESID 53 (L): H 8.165 8.165 7.921 0.244 RESID 54 (A): N 122.310 122.310 119.911 2.399 RESID 54 (A): HA 4.222 4.222 4.313 -0.091 RESID 54 (A): C 177.620 177.620 178.938 -1.318 RESID 54 (A): CA 53.250 53.250 54.069 -0.819 RESID 54 (A): CB 18.820 18.820 18.486 0.334 RESID 54 (A): H 7.969 7.969 7.640 0.329 RESID 55 (L): N 117.930 117.930 117.311 0.619 RESID 55 (L): HA 4.233 4.233 3.985 0.248 RESID 55 (L): C 176.740 176.740 178.367 -1.627 RESID 55 (L): CA 55.420 55.420 57.127 -1.707 RESID 55 (L): CB 42.350 42.350 42.212 0.138 RESID 55 (L): H 7.696 7.696 7.544 0.152 RESID 56 (H): N 117.120 117.120 114.927 2.193 RESID 56 (H): HA 4.665 4.665 4.584 0.081 RESID 56 (H): C 174.150 174.150 174.419 -0.269 RESID 56 (H): CA 55.420 55.420 56.324 -0.904 RESID 56 (H): CB 29.250 29.250 33.356 -4.106 RESID 56 (H): H 8.196 8.196 7.747 0.449 RESID 57 (L): N 120.690 120.690 122.044 -1.354 RESID 57 (L): HA 4.414 4.414 4.663 -0.249 RESID 57 (L): C 175.760 175.760 175.859 -0.099 RESID 57 (L): CA 55.410 55.410 54.372 1.038 RESID 57 (L): CB 42.470 42.470 44.724 -2.254 RESID 57 (L): H 7.989 7.989 8.726 -0.737 RESID 58 (V): N 119.740 119.740 121.397 -1.657 RESID 58 (V): HA 4.485 4.485 4.343 0.142 RESID 58 (V): C 173.880 173.880 174.355 -0.475 RESID 58 (V): CA 59.520 59.520 59.229 0.291 RESID 58 (V): CB 32.710 32.710 32.346 0.364 RESID 58 (V): H 7.848 7.848 8.366 -0.518 RESID 59 (P): HA 4.449 4.449 4.571 -0.122 RESID 59 (P): C 174.250 174.250 176.321 -2.071 RESID 59 (P): CA 63.200 63.200 63.295 -0.096 RESID 59 (P): CB 32.120 32.120 32.379 -0.259 RESID 60 (R): N 121.450 121.450 122.481 -1.031 RESID 60 (R): HA 4.335 4.335 4.526 -0.191 RESID 60 (R): C 176.620 176.620 177.220 -0.600 RESID 60 (R): CA 56.460 56.460 55.741 0.719 RESID 60 (R): CB 30.720 30.720 30.812 -0.092 RESID 60 (R): H 8.397 8.397 8.393 0.004 RESID 61 (G): N 110.770 110.770 107.304 3.466 RESID 61 (G): C 174.090 174.090 174.779 -0.689 RESID 61 (G): CA 45.650 45.650 44.410 1.240 RESID 61 (G): H 8.541 8.541 8.307 0.234 RESID 62 (S): N 115.890 115.890 116.337 -0.447 RESID 62 (S): HA 4.470 4.470 4.113 0.357 RESID 62 (S): C 174.270 174.270 176.353 -2.083 RESID 62 (S): CA 58.750 58.750 61.141 -2.391 RESID 62 (S): CB 64.100 64.100 63.205 0.895 RESID 62 (S): H 8.145 8.145 8.157 -0.012 RESID 63 (K): N 122.680 122.680 120.664 2.016 RESID 63 (K): HA 4.372 4.372 4.098 0.274 RESID 63 (K): C 175.950 175.950 177.163 -1.213 RESID 63 (K): CA 56.120 56.120 58.174 -2.054 RESID 63 (K): CB 32.830 32.830 32.502 0.328 RESID 63 (K): H 8.336 8.336 8.012 0.324 RESID 64 (R): N 120.930 120.930 112.903 8.027 RESID 64 (R): HA 4.395 4.395 3.992 0.403 RESID 64 (R): C 175.550 175.550 175.793 -0.243 RESID 64 (R): CA 56.350 56.350 57.914 -1.564 RESID 64 (R): CB 30.950 30.950 29.143 1.807 RESID 64 (R): H 8.187 8.187 7.793 0.394 RESID 65 (I): N 121.120 121.120 110.466 10.654 RESID 65 (I): HA 4.255 4.255 4.525 -0.270 RESID 65 (I): C 175.880 175.880 176.343 -0.463 RESID 65 (I): CA 61.170 61.170 60.821 0.349 RESID 65 (I): CB 38.820 38.820 38.503 0.317 RESID 65 (I): H 8.165 8.165 7.640 0.525 RESID 66 (S): N 120.720 120.720 117.521 3.199 RESID 66 (S): HA 4.511 4.511 4.369 0.142 RESID 66 (S): C 174.490 174.490 175.529 -1.039 RESID 66 (S): CA 58.580 58.580 60.348 -1.768 RESID 66 (S): CB 64.110 64.110 63.397 0.713 RESID 66 (S): H 8.346 8.346 8.175 0.171 RESID 67 (G): N 110.050 110.050 107.748 2.302 RESID 67 (G): C 175.840 175.840 172.802 3.038 RESID 67 (G): CA 45.480 45.480 44.412 1.068 RESID 67 (G): H 8.275 8.275 7.704 0.571 RESID 68 (L): N 120.990 120.990 121.717 -0.727 RESID 68 (L): HA 4.492 4.492 4.455 0.037 RESID 68 (L): C 177.450 177.450 177.717 -0.267 RESID 68 (L): CA 55.410 55.410 54.539 0.871 RESID 68 (L): CB 42.710 42.710 41.479 1.231 RESID 68 (L): H 8.057 8.057 8.343 -0.286 RESID 70 (Y): HA 4.039 4.039 4.224 -0.185 RESID 70 (Y): CA 61.650 61.650 62.214 -0.564 RESID 70 (Y): CB 38.250 38.250 37.504 0.746 RESID 71 (E): N 117.580 117.580 119.563 -1.983 RESID 71 (E): HA 4.173 4.173 4.041 0.132 RESID 71 (E): CA 60.120 60.120 59.987 0.133 RESID 71 (E): CB 29.080 29.080 28.994 0.086 RESID 71 (E): H 8.999 8.999 8.803 0.196 RESID 72 (E): N 119.620 119.620 119.917 -0.297 RESID 72 (E): HA 4.165 4.165 4.073 0.092 RESID 72 (E): C 178.090 178.090 179.435 -1.345 RESID 72 (E): CA 58.350 58.350 59.291 -0.941 RESID 72 (E): CB 29.880 29.880 29.755 0.125 RESID 72 (E): H 7.760 7.760 7.779 -0.019 RESID 73 (V): N 117.510 117.510 119.908 -2.398 RESID 73 (V): HA 3.757 3.757 3.505 0.252 RESID 73 (V): C 176.620 176.620 178.127 -1.507 RESID 73 (V): CA 65.450 65.450 66.631 -1.181 RESID 73 (V): CB 31.540 31.540 31.524 0.016 RESID 73 (V): H 7.869 7.869 8.309 -0.440 RESID 74 (R): N 120.440 120.440 119.750 0.690 RESID 74 (R): HA 3.649 3.649 4.042 -0.393 RESID 74 (R): C 176.860 176.860 178.625 -1.765 RESID 74 (R): CA 59.950 59.950 59.968 -0.018 RESID 74 (R): CB 30.070 30.070 30.099 -0.029 RESID 74 (R): H 8.335 8.335 8.547 -0.212 RESID 75 (A): N 119.490 119.490 121.707 -2.217 RESID 75 (A): HA 4.157 4.157 4.225 -0.068 RESID 75 (A): C 180.380 180.380 179.868 0.512 RESID 75 (A): CA 55.540 55.540 54.900 0.640 RESID 75 (A): CB 18.320 18.320 18.277 0.043 RESID 75 (A): H 7.725 7.725 8.362 -0.637 RESID 76 (V): N 116.910 116.910 119.393 -2.483 RESID 76 (V): HA 4.125 4.125 3.601 0.524 RESID 76 (V): C 178.340 178.340 177.788 0.552 RESID 76 (V): CA 64.950 64.950 66.415 -1.465 RESID 76 (V): CB 31.820 31.820 31.759 0.060 RESID 76 (V): H 7.814 7.814 7.941 -0.127 RESID 77 (L): N 121.020 121.020 120.559 0.461 RESID 77 (L): HA 4.425 4.425 3.925 0.500 RESID 77 (L): C 177.930 177.930 178.534 -0.604 RESID 77 (L): CA 57.250 57.250 58.120 -0.869 RESID 77 (L): CB 43.010 43.010 41.353 1.657 RESID 77 (L): H 8.389 8.389 8.424 -0.035 RESID 78 (K): N 120.530 120.530 120.355 0.175 RESID 78 (K): HA 3.907 3.907 4.075 -0.168 RESID 78 (K): C 177.320 177.320 178.487 -1.167 RESID 78 (K): CA 61.350 61.350 60.655 0.695 RESID 78 (K): CB 32.450 32.450 32.146 0.304 RESID 78 (K): H 8.757 8.757 8.473 0.284 RESID 79 (S): N 113.040 113.040 115.014 -1.974 RESID 79 (S): HA 4.270 4.270 4.138 0.132 RESID 79 (S): C 177.320 177.320 176.471 0.849 RESID 79 (S): CA 62.250 62.250 61.714 0.536 RESID 79 (S): CB 63.050 63.050 62.961 0.089 RESID 79 (S): H 8.055 8.055 7.739 0.316 RESID 80 (F): N 123.520 123.520 123.138 0.382 RESID 80 (F): HA 4.255 4.255 4.229 0.026 RESID 80 (F): C 176.480 176.480 177.090 -0.610 RESID 80 (F): CA 60.650 60.650 61.188 -0.538 RESID 80 (F): CB 39.450 39.450 38.971 0.479 RESID 80 (F): H 7.734 7.734 7.877 -0.142 RESID 81 (L): N 119.370 119.370 119.840 -0.470 RESID 81 (L): HA 3.558 3.558 3.413 0.145 RESID 81 (L): C 178.280 178.280 179.056 -0.776 RESID 81 (L): CA 57.650 57.650 58.295 -0.645 RESID 81 (L): CB 42.750 42.750 41.511 1.239 RESID 81 (L): H 8.693 8.693 9.071 -0.378 RESID 82 (E): N 118.350 118.350 118.535 -0.185 RESID 82 (E): HA 3.785 3.785 3.905 -0.120 RESID 82 (E): C 177.870 177.870 179.201 -1.331 RESID 82 (E): CA 60.550 60.550 59.480 1.070 RESID 82 (E): CB 29.280 29.280 28.937 0.343 RESID 82 (E): H 8.869 8.869 8.732 0.137 RESID 83 (S): N 113.610 113.610 115.016 -1.406 RESID 83 (S): HA 4.165 4.165 4.171 -0.006 RESID 83 (S): C 177.830 177.830 176.703 1.127 RESID 83 (S): CA 61.150 61.150 61.505 -0.355 RESID 83 (S): CB 62.750 62.750 62.795 -0.045 RESID 83 (S): H 7.474 7.474 8.277 -0.803 RESID 84 (V): N 121.040 121.040 122.330 -1.290 RESID 84 (V): HA 3.660 3.660 3.597 0.063 RESID 84 (V): C 179.270 179.270 178.090 1.180 RESID 84 (V): CA 65.750 65.750 66.680 -0.930 RESID 84 (V): CB 32.030 32.030 31.162 0.868 RESID 84 (V): H 7.668 7.668 7.986 -0.318 RESID 85 (I): N 123.350 123.350 119.990 3.360 RESID 85 (I): HA 3.537 3.537 3.558 -0.021 RESID 85 (I): C 176.550 176.550 178.043 -1.493 RESID 85 (I): CA 66.710 66.710 65.529 1.181 RESID 85 (I): CB 36.210 36.210 37.382 -1.172 RESID 85 (I): H 9.086 9.086 8.015 1.071 RESID 86 (R): N 120.150 120.150 119.317 0.833 RESID 86 (R): HA 3.802 3.802 3.992 -0.190 RESID 86 (R): C 178.920 178.920 179.083 -0.163 RESID 86 (R): CA 59.980 59.980 59.270 0.710 RESID 86 (R): CB 29.650 29.650 29.455 0.195 RESID 86 (R): H 8.125 8.125 7.703 0.422 RESID 87 (D): N 118.810 118.810 120.149 -1.339 RESID 87 (D): HA 4.537 4.537 4.543 -0.006 RESID 87 (D): C 178.050 178.050 178.866 -0.816 RESID 87 (D): CA 57.140 57.140 57.019 0.121 RESID 87 (D): CB 40.520 40.520 40.276 0.244 RESID 87 (D): H 7.668 7.668 8.434 -0.766 RESID 88 (S): N 119.350 119.350 117.241 2.109 RESID 88 (S): HA 4.166 4.166 4.810 -0.644 RESID 88 (S): C 175.350 175.350 176.818 -1.468 RESID 88 (S): CA 57.170 57.170 62.032 -4.862 RESID 88 (S): CB 64.050 64.050 63.099 0.951 RESID 88 (S): H 8.506 8.506 8.411 0.095 RESID 89 (V): N 121.240 121.240 123.018 -1.778 RESID 89 (V): HA 3.611 3.611 3.964 -0.353 RESID 89 (V): C 177.440 177.440 178.566 -1.126 RESID 89 (V): CA 65.990 65.990 66.529 -0.539 RESID 89 (V): CB 31.240 31.240 31.469 -0.229 RESID 89 (V): H 8.505 8.505 8.844 -0.339 RESID 90 (T): N 117.040 117.040 117.570 -0.530 RESID 90 (T): HA 4.013 4.013 3.942 0.071 RESID 90 (T): C 177.410 177.410 177.021 0.389 RESID 90 (T): CA 66.550 66.550 67.336 -0.786 RESID 90 (T): CB 68.220 68.220 68.564 -0.344 RESID 90 (T): H 8.016 8.016 7.626 0.390 RESID 91 (Y): N 122.770 122.770 120.456 2.314 RESID 91 (Y): HA 4.162 4.162 4.422 -0.260 RESID 91 (Y): C 178.180 178.180 178.463 -0.283 RESID 91 (Y): CA 62.470 62.470 61.398 1.072 RESID 91 (Y): CB 38.030 38.030 37.950 0.080 RESID 91 (Y): H 7.822 7.822 8.348 -0.526 RESID 92 (T): N 119.350 119.350 113.413 5.937 RESID 92 (T): HA 3.678 3.678 4.038 -0.360 RESID 92 (T): C 175.880 175.880 177.209 -1.329 RESID 92 (T): CA 67.390 67.390 66.575 0.815 RESID 92 (T): CB 69.190 69.190 68.740 0.450 RESID 92 (T): H 8.160 8.160 8.867 -0.707 RESID 93 (E): N 118.840 118.840 121.977 -3.137 RESID 93 (E): HA 4.238 4.238 4.104 0.134 RESID 93 (E): C 181.340 181.340 179.431 1.909 RESID 93 (E): CA 58.290 58.290 59.311 -1.021 RESID 93 (E): CB 28.890 28.890 29.018 -0.128 RESID 93 (E): H 8.514 8.514 8.953 -0.439 RESID 94 (H): N 120.870 120.870 120.374 0.496 RESID 94 (H): HA 4.465 4.465 4.320 0.145 RESID 94 (H): C 175.390 175.390 175.483 -0.093 RESID 94 (H): CA 58.250 58.250 58.876 -0.626 RESID 94 (H): CB 28.110 28.110 29.935 -1.825 RESID 94 (H): H 8.531 8.531 8.225 0.306 RESID 95 (A): N 121.010 121.010 119.797 1.213 RESID 95 (A): HA 4.335 4.335 4.440 -0.105 RESID 95 (A): C 175.380 175.380 175.670 -0.290 RESID 95 (A): CA 51.750 51.750 51.344 0.406 RESID 95 (A): CB 18.710 18.710 19.128 -0.418 RESID 95 (A): H 7.525 7.525 7.699 -0.174 RESID 96 (K): N 115.990 115.990 114.260 1.730 RESID 96 (K): HA 3.955 3.955 3.817 0.138 RESID 96 (K): C 175.020 175.020 175.958 -0.938 RESID 96 (K): CA 56.590 56.590 57.325 -0.735 RESID 96 (K): CB 28.650 28.650 29.185 -0.535 RESID 96 (K): H 8.232 8.232 8.095 0.137 RESID 97 (R): N 116.850 116.850 119.509 -2.659 RESID 97 (R): HA 4.651 4.651 4.418 0.233 RESID 97 (R): C 175.250 175.250 174.911 0.339 RESID 97 (R): CA 55.010 55.010 55.011 -0.001 RESID 97 (R): CB 35.170 35.170 32.849 2.321 RESID 97 (R): H 7.685 7.685 8.365 -0.680 RESID 98 (K): N 115.990 115.990 120.196 -4.206 RESID 98 (K): HA 4.409 4.409 4.552 -0.143 RESID 98 (K): C 174.320 174.320 174.478 -0.158 RESID 98 (K): CA 54.500 54.500 55.669 -1.169 RESID 98 (K): CB 33.590 33.590 32.266 1.324 RESID 98 (K): H 8.232 8.232 8.392 -0.160 RESID 99 (T): N 114.310 114.310 114.335 -0.025 RESID 99 (T): HA 4.769 4.769 4.851 -0.082 RESID 99 (T): C 172.170 172.170 173.150 -0.980 RESID 99 (T): CA 60.510 60.510 61.751 -1.241 RESID 99 (T): CB 70.180 70.180 72.372 -2.192 RESID 99 (T): H 6.768 6.768 7.793 -1.025 RESID 100 (V): N 128.820 128.820 124.490 4.330 RESID 100 (V): HA 3.987 3.987 4.168 -0.181 RESID 100 (V): C 175.690 175.690 174.539 1.151 RESID 100 (V): CA 61.950 61.950 61.206 0.744 RESID 100 (V): CB 32.290 32.290 32.381 -0.091 RESID 100 (V): H 8.690 8.690 9.051 -0.361 RESID 101 (T): N 118.310 118.310 115.431 2.879 RESID 101 (T): HA 4.798 4.798 4.723 0.075 RESID 101 (T): C 176.460 176.460 175.240 1.220 RESID 101 (T): CA 59.990 59.990 59.257 0.733 RESID 101 (T): CB 72.550 72.550 71.370 1.180 RESID 101 (T): H 9.263 9.263 8.265 0.998 RESID 102 (S): N 115.810 115.810 118.203 -2.393 RESID 102 (S): HA 3.913 3.913 4.136 -0.223 RESID 102 (S): C 175.210 175.210 175.667 -0.457 RESID 102 (S): CA 61.850 61.850 60.882 0.968 RESID 102 (S): CB 61.850 61.850 62.763 -0.913 RESID 102 (S): H 9.148 9.148 8.873 0.275 RESID 103 (L): N 121.540 121.540 123.522 -1.982 RESID 103 (L): HA 3.965 3.965 3.832 0.133 RESID 103 (L): C 177.780 177.780 177.819 -0.039 RESID 103 (L): CA 57.630 57.630 57.870 -0.239 RESID 103 (L): CB 41.430 41.430 41.415 0.015 RESID 103 (L): H 7.389 7.389 7.513 -0.124 RESID 104 (D): N 120.260 120.260 118.446 1.814 RESID 104 (D): HA 4.240 4.240 3.752 0.488 RESID 104 (D): C 177.230 177.230 178.352 -1.122 RESID 104 (D): CA 58.140 58.140 56.606 1.534 RESID 104 (D): CB 41.050 41.050 40.568 0.482 RESID 104 (D): H 7.240 7.240 7.423 -0.183 RESID 105 (V): N 118.230 118.230 120.700 -2.470 RESID 105 (V): HA 4.025 4.025 3.674 0.351 RESID 105 (V): C 177.550 177.550 178.144 -0.594 RESID 105 (V): CA 65.270 65.270 66.316 -1.046 RESID 105 (V): CB 31.570 31.570 31.717 -0.147 RESID 105 (V): H 7.150 7.150 7.504 -0.354 RESID 106 (V): N 120.450 120.450 120.377 0.073 RESID 106 (V): HA 3.512 3.512 3.566 -0.054 RESID 106 (V): C 178.520 178.520 177.942 0.578 RESID 106 (V): CA 67.440 67.440 66.844 0.597 RESID 106 (V): CB 31.770 31.770 31.642 0.128 RESID 106 (V): H 8.380 8.380 7.756 0.624 RESID 107 (Y): N 120.160 120.160 118.668 1.492 RESID 107 (Y): HA 4.113 4.113 4.081 0.032 RESID 107 (Y): C 177.950 177.950 177.914 0.036 RESID 107 (Y): CA 60.150 60.150 58.729 1.421 RESID 107 (Y): CB 36.210 36.210 36.147 0.063 RESID 107 (Y): H 8.246 8.246 7.894 0.352 RESID 108 (A): N 123.660 123.660 122.344 1.316 RESID 108 (A): HA 4.018 4.018 4.219 -0.201 RESID 108 (A): C 180.350 180.350 179.920 0.430 RESID 108 (A): CA 55.670 55.670 55.073 0.597 RESID 108 (A): CB 20.650 20.650 18.403 2.247 RESID 108 (A): H 7.912 7.912 8.297 -0.385 RESID 109 (L): N 119.820 119.820 119.030 0.790 RESID 109 (L): HA 3.887 3.887 4.094 -0.207 RESID 109 (L): C 179.290 179.290 178.883 0.407 RESID 109 (L): CA 57.870 57.870 57.542 0.328 RESID 109 (L): CB 41.430 41.430 41.973 -0.543 RESID 109 (L): H 8.727 8.727 8.386 0.341 RESID 110 (K): N 120.420 120.420 120.328 0.092 RESID 110 (K): HA 4.158 4.158 4.146 0.012 RESID 110 (K): C 179.470 179.470 179.708 -0.238 RESID 110 (K): CA 58.850 58.850 59.431 -0.581 RESID 110 (K): CB 32.050 32.050 32.462 -0.411 RESID 110 (K): H 8.180 8.180 8.466 -0.286 RESID 111 (R): N 119.820 119.820 116.586 3.234 RESID 111 (R): HA 4.142 4.142 4.419 -0.277 RESID 111 (R): C 177.240 177.240 178.152 -0.912 RESID 111 (R): CA 58.150 58.150 58.062 0.088 RESID 111 (R): CB 29.810 29.810 29.809 0.001 RESID 111 (R): H 7.765 7.765 7.951 -0.186 RESID 112 (Q): N 116.120 116.120 118.406 -2.286 RESID 112 (Q): HA 4.435 4.435 4.302 0.133 RESID 112 (Q): C 176.060 176.060 175.893 0.167 RESID 112 (Q): CA 55.550 55.550 56.414 -0.865 RESID 112 (Q): CB 28.760 28.760 29.316 -0.556 RESID 112 (Q): H 7.856 7.856 7.685 0.171 RESID 113 (G): N 108.070 108.070 106.487 1.583 RESID 113 (G): C 174.240 174.240 174.594 -0.354 RESID 113 (G): CA 45.953 45.953 44.867 1.087 RESID 113 (G): H 8.048 8.048 7.775 0.273 RESID 114 (R): N 119.710 119.710 121.047 -1.337 RESID 114 (R): HA 4.565 4.565 4.676 -0.111 RESID 114 (R): C 175.490 175.490 176.860 -1.370 RESID 114 (R): CA 57.950 57.950 54.934 3.016 RESID 114 (R): CB 31.510 31.510 30.836 0.674 RESID 114 (R): H 8.116 8.116 8.003 0.113 RESID 115 (T): N 114.890 114.890 111.294 3.596 RESID 115 (T): HA 4.262 4.262 3.876 0.386 RESID 115 (T): C 173.460 173.460 173.752 -0.292 RESID 115 (T): CA 61.820 61.820 63.388 -1.568 RESID 115 (T): CB 70.050 70.050 68.188 1.862 RESID 115 (T): H 8.143 8.143 8.578 -0.435 RESID 116 (L): N 124.070 124.070 120.024 4.046 RESID 116 (L): HA 4.425 4.425 4.114 0.311 RESID 116 (L): C 175.830 175.830 177.543 -1.713 RESID 116 (L): CA 54.760 54.760 55.433 -0.673 RESID 116 (L): CB 43.280 43.280 41.933 1.347 RESID 116 (L): H 8.143 8.143 7.650 0.493 RESID 117 (Y): N 121.630 121.630 123.110 -1.480 RESID 117 (Y): HA 4.550 4.550 4.325 0.225 RESID 117 (Y): C 175.830 175.830 176.881 -1.051 RESID 117 (Y): CA 58.140 58.140 59.386 -1.246 RESID 117 (Y): CB 38.850 38.850 38.857 -0.007 RESID 117 (Y): H 8.213 8.213 8.745 -0.532 RESID 118 (G): N 110.050 110.050 102.966 7.084 RESID 118 (G): C 173.660 173.660 174.814 -1.154 RESID 118 (G): CA 45.470 45.470 45.004 0.466 RESID 118 (G): H 8.275 8.275 8.058 0.217 RESID 119 (F): N 119.610 119.610 120.980 -1.370 RESID 119 (F): HA 4.612 4.612 4.489 0.123 RESID 119 (F): C 175.280 175.280 177.369 -2.089 RESID 119 (F): CA 58.060 58.060 59.853 -1.793 RESID 119 (F): CB 40.050 40.050 39.331 0.719 RESID 119 (F): H 8.033 8.033 8.137 -0.104 RESID 120 (G): N 110.930 110.930 107.424 3.506 RESID 120 (G): C 173.050 173.050 174.355 -1.305 RESID 120 (G): CA 45.650 45.650 44.649 1.001 RESID 120 (G): H 8.334 8.334 8.033 0.301 N HA C CA CB H RESID 3 (S): 0.542 0.110 ----- 0.006 0.213 -0.007 RESID 4 (K): 1.534 0.261 ----- -0.932 0.716 0.250 RESID 7 (F): ----- -0.203 0.214 2.482 1.441 ----- RESID 8 (A): -1.010 -0.169 -1.637 0.344 -0.513 -0.046 RESID 9 (R): 0.765 0.136 -1.020 -0.772 0.046 -0.059 RESID 10 (L): 0.123 0.230 -0.888 -0.221 0.315 -0.024 RESID 11 (V): -2.851 0.001 -0.221 -0.654 -0.071 -0.452 RESID 12 (K): 2.330 0.031 -2.213 -1.098 0.128 -0.802 RESID 13 (E): -1.349 0.160 0.414 0.302 0.222 0.115 RESID 14 (V): -2.389 0.537 0.421 -0.189 0.247 -0.507 RESID 15 (T): -2.614 0.120 1.806 -0.212 0.285 0.226 RESID 16 (D): 1.971 0.189 0.528 0.410 0.159 0.398 RESID 17 (E): 1.980 0.015 -1.503 0.123 -0.558 0.221 RESID 18 (F): -0.886 -0.100 -0.876 2.506 1.677 0.474 RESID 19 (T): 1.561 0.113 0.164 0.199 1.745 -0.455 RESID 20 (T): -1.877 0.183 -0.803 -0.693 0.834 0.529 RESID 21 (K): -1.409 0.003 -0.276 0.575 0.925 -0.404 RESID 22 (D): -3.399 0.132 -1.353 -1.206 1.228 0.023 RESID 23 (Q): 3.612 0.331 -0.639 -0.624 0.230 -0.106 RESID 24 (D): 4.991 -0.078 0.263 0.690 -1.290 0.146 RESID 25 (L): 0.356 0.336 -0.270 -0.720 0.769 -0.491 RESID 26 (R): 3.121 0.050 -0.327 -1.049 -0.059 0.044 RESID 27 (W): -4.498 -0.268 -0.272 -0.892 0.583 0.013 RESID 28 (Q): -2.546 -0.533 -1.163 2.457 3.218 0.476 RESID 29 (S): ----- 0.072 ----- 1.565 -0.156 ----- RESID 30 (M): ----- 0.094 0.632 -0.713 0.118 ----- RESID 31 (A): -0.179 0.101 -1.647 0.449 0.960 -0.114 RESID 32 (I): -0.263 -0.072 0.653 -1.793 -1.804 0.222 RESID 33 (M): 0.117 0.129 -0.583 0.280 0.938 0.263 RESID 34 (A): 0.137 -0.103 0.259 -0.280 -0.944 -0.529 RESID 35 (L): -0.649 -0.122 0.187 0.098 1.094 0.706 RESID 36 (Q): 4.335 -0.311 -1.105 1.377 0.092 0.644 RESID 37 (E): 1.295 -0.355 0.249 0.989 -1.192 0.250 RESID 38 (A): -1.343 0.279 -0.230 -0.773 0.868 0.177 RESID 39 (S): 0.916 -0.037 -2.327 1.016 1.584 0.029 RESID 40 (E): 2.793 -0.595 -1.516 0.911 -1.142 -0.312 RESID 41 (A): -2.559 -0.050 0.967 0.233 0.174 -0.260 RESID 42 (Y): 0.489 -0.100 -0.387 -1.636 -0.238 0.329 RESID 43 (L): -0.030 -0.079 -0.864 -0.864 0.120 0.193 RESID 44 (V): -0.425 -0.074 -0.062 0.127 -0.088 0.184 RESID 45 (G): -1.739 ----- 0.072 0.351 ----- -0.203 RESID 46 (L): -1.736 -0.018 1.136 0.016 0.334 -0.150 RESID 47 (L): -2.595 0.148 -0.299 -1.281 0.088 -0.625 RESID 48 (E): 0.801 0.220 -0.969 -1.746 0.226 -0.465 RESID 49 (H): -3.201 0.465 -2.198 -2.494 -0.764 -0.021 RESID 50 (T): -1.061 0.306 -0.332 -0.419 2.445 -0.239 RESID 51 (N): -5.966 0.157 -0.615 -1.494 -0.846 0.359 RESID 52 (L): -0.187 -0.053 -1.243 0.112 0.239 0.379 RESID 53 (L): -0.867 0.285 -0.792 -1.474 0.758 0.244 RESID 54 (A): 2.399 -0.091 -1.318 -0.819 0.334 0.329 RESID 55 (L): 0.619 0.248 -1.627 -1.707 0.138 0.152 RESID 56 (H): 2.193 0.081 -0.269 -0.904 -4.106 0.449 RESID 57 (L): -1.354 -0.249 -0.099 1.038 -2.254 -0.737 RESID 58 (V): -1.657 0.142 -0.475 0.291 0.364 -0.518 RESID 59 (P): ----- -0.122 -2.071 -0.096 -0.259 ----- RESID 60 (R): -1.031 -0.191 -0.600 0.719 -0.092 0.004 RESID 61 (G): 3.466 ----- -0.689 1.240 ----- 0.234 RESID 62 (S): -0.447 0.357 -2.083 -2.391 0.895 -0.012 RESID 63 (K): 2.016 0.274 -1.213 -2.054 0.328 0.324 RESID 64 (R): 8.027 0.403 -0.243 -1.564 1.807 0.394 RESID 65 (I): 10.654 -0.270 -0.463 0.349 0.317 0.525 RESID 66 (S): 3.199 0.142 -1.039 -1.768 0.713 0.171 RESID 67 (G): 2.302 ----- 3.038 1.068 ----- 0.571 RESID 68 (L): -0.727 0.037 -0.267 0.871 1.231 -0.286 RESID 70 (Y): ----- -0.185 ----- -0.564 0.746 ----- RESID 71 (E): -1.983 0.132 ----- 0.133 0.086 0.196 RESID 72 (E): -0.297 0.092 -1.345 -0.941 0.125 -0.019 RESID 73 (V): -2.398 0.252 -1.507 -1.181 0.016 -0.440 RESID 74 (R): 0.690 -0.393 -1.765 -0.018 -0.029 -0.212 RESID 75 (A): -2.217 -0.068 0.512 0.640 0.043 -0.637 RESID 76 (V): -2.483 0.524 0.552 -1.465 0.060 -0.127 RESID 77 (L): 0.461 0.500 -0.604 -0.869 1.657 -0.035 RESID 78 (K): 0.175 -0.168 -1.167 0.695 0.304 0.284 RESID 79 (S): -1.974 0.132 0.849 0.536 0.089 0.316 RESID 80 (F): 0.382 0.026 -0.610 -0.538 0.479 -0.142 RESID 81 (L): -0.470 0.145 -0.776 -0.645 1.239 -0.378 RESID 82 (E): -0.185 -0.120 -1.331 1.070 0.343 0.137 RESID 83 (S): -1.406 -0.006 1.127 -0.355 -0.045 -0.803 RESID 84 (V): -1.290 0.063 1.180 -0.930 0.868 -0.318 RESID 85 (I): 3.360 -0.021 -1.493 1.181 -1.172 1.071 RESID 86 (R): 0.833 -0.190 -0.163 0.710 0.195 0.422 RESID 87 (D): -1.339 -0.006 -0.816 0.121 0.244 -0.766 RESID 88 (S): 2.109 -0.644 -1.468 -4.862 0.951 0.095 RESID 89 (V): -1.778 -0.353 -1.126 -0.539 -0.229 -0.339 RESID 90 (T): -0.530 0.071 0.389 -0.786 -0.344 0.390 RESID 91 (Y): 2.314 -0.260 -0.283 1.072 0.080 -0.526 RESID 92 (T): 5.937 -0.360 -1.329 0.815 0.450 -0.707 RESID 93 (E): -3.137 0.134 1.909 -1.021 -0.128 -0.439 RESID 94 (H): 0.496 0.145 -0.093 -0.626 -1.825 0.306 RESID 95 (A): 1.213 -0.105 -0.290 0.406 -0.418 -0.174 RESID 96 (K): 1.730 0.138 -0.938 -0.735 -0.535 0.137 RESID 97 (R): -2.659 0.233 0.339 -0.001 2.321 -0.680 RESID 98 (K): -4.206 -0.143 -0.158 -1.169 1.324 -0.160 RESID 99 (T): -0.025 -0.082 -0.980 -1.241 -2.192 -1.025 RESID 100 (V): 4.330 -0.181 1.151 0.744 -0.091 -0.361 RESID 101 (T): 2.879 0.075 1.220 0.733 1.180 0.998 RESID 102 (S): -2.393 -0.223 -0.457 0.968 -0.913 0.275 RESID 103 (L): -1.982 0.133 -0.039 -0.239 0.015 -0.124 RESID 104 (D): 1.814 0.488 -1.122 1.534 0.482 -0.183 RESID 105 (V): -2.470 0.351 -0.594 -1.046 -0.147 -0.354 RESID 106 (V): 0.073 -0.054 0.578 0.597 0.128 0.624 RESID 107 (Y): 1.492 0.032 0.036 1.421 0.063 0.352 RESID 108 (A): 1.316 -0.201 0.430 0.597 2.247 -0.385 RESID 109 (L): 0.790 -0.207 0.407 0.328 -0.543 0.341 RESID 110 (K): 0.092 0.012 -0.238 -0.581 -0.411 -0.286 RESID 111 (R): 3.234 -0.277 -0.912 0.088 0.001 -0.186 RESID 112 (Q): -2.286 0.133 0.167 -0.865 -0.556 0.171 RESID 113 (G): 1.583 ----- -0.354 1.087 ----- 0.273 RESID 114 (R): -1.337 -0.111 -1.370 3.016 0.674 0.113 RESID 115 (T): 3.596 0.386 -0.292 -1.568 1.862 -0.435 RESID 116 (L): 4.046 0.311 -1.713 -0.673 1.347 0.493 RESID 117 (Y): -1.480 0.225 -1.051 -1.246 -0.007 -0.532 RESID 118 (G): 7.084 ----- -1.154 0.466 ----- 0.217 RESID 119 (F): -1.370 0.123 -2.089 -1.793 0.719 -0.104 RESID 120 (G): 3.506 ----- -1.305 1.001 ----- 0.301 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 110 Average Difference: -0.269 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 122 Average Difference: -0.037 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 110 Average Difference: 0.456 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 116 Average Difference: 0.176 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 110 Average Difference: -0.233 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 110 Average Difference: 0.010 +/- 0.403 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 4.253 -0.078 RESID 2 (I): CA 61.880 61.880 62.351 -0.471 RESID 2 (I): CB 37.770 37.770 37.992 -0.222 RESID 3 (S): N 116.020 116.020 115.655 0.365 RESID 3 (S): HA 4.435 4.435 4.184 0.251 RESID 3 (S): CA 59.590 59.590 60.100 -0.510 RESID 3 (S): CB 63.640 63.640 63.422 0.218 RESID 3 (S): H 7.913 7.913 8.165 -0.252 RESID 4 (K): N 120.030 120.030 118.454 1.576 RESID 4 (K): HA 4.380 4.380 3.921 0.459 RESID 4 (K): CA 56.150 56.150 58.026 -1.876 RESID 4 (K): CB 32.850 32.850 31.518 1.332 RESID 4 (K): H 7.979 7.979 7.519 0.460 RESID 7 (F): HA 4.023 4.023 4.276 -0.253 RESID 7 (F): C 176.700 176.700 176.997 -0.297 RESID 7 (F): CA 63.150 63.150 60.507 2.643 RESID 7 (F): CB 39.880 39.880 38.099 1.781 RESID 8 (A): N 121.230 121.230 121.557 -0.327 RESID 8 (A): HA 3.920 3.920 3.756 0.164 RESID 8 (A): C 178.010 178.010 179.532 -1.522 RESID 8 (A): CA 55.630 55.630 55.091 0.539 RESID 8 (A): CB 17.750 17.750 18.137 -0.387 RESID 8 (A): H 8.715 8.715 8.656 0.059 RESID 9 (R): N 118.910 118.910 118.209 0.701 RESID 9 (R): HA 4.081 4.081 3.902 0.179 RESID 9 (R): C 177.790 177.790 178.883 -1.093 RESID 9 (R): CA 58.700 58.700 59.464 -0.764 RESID 9 (R): CB 30.120 30.120 30.145 -0.025 RESID 9 (R): H 7.618 7.618 7.519 0.099 RESID 10 (L): N 120.830 120.830 120.653 0.177 RESID 10 (L): HA 4.233 4.233 3.932 0.301 RESID 10 (L): C 177.780 177.780 178.722 -0.942 RESID 10 (L): CA 57.680 57.680 57.939 -0.259 RESID 10 (L): CB 41.680 41.680 41.801 -0.121 RESID 10 (L): H 7.752 7.752 8.156 -0.404 RESID 11 (V): N 117.150 117.150 119.532 -2.382 RESID 11 (V): HA 3.425 3.425 3.319 0.106 RESID 11 (V): C 177.830 177.830 177.790 0.040 RESID 11 (V): CA 66.930 66.930 66.957 -0.027 RESID 11 (V): CB 31.520 31.520 31.104 0.416 RESID 11 (V): H 8.180 8.180 8.346 -0.166 RESID 12 (K): N 121.880 121.880 119.822 2.058 RESID 12 (K): HA 3.998 3.998 3.968 0.030 RESID 12 (K): C 176.790 176.790 179.229 -2.439 RESID 12 (K): CA 58.950 58.950 59.520 -0.570 RESID 12 (K): CB 32.120 32.120 32.003 0.117 RESID 12 (K): H 7.668 7.668 8.163 -0.495 RESID 13 (E): N 118.250 118.250 119.422 -1.172 RESID 13 (E): HA 4.085 4.085 4.044 0.041 RESID 13 (E): C 179.280 179.280 178.977 0.303 RESID 13 (E): CA 59.650 59.650 59.315 0.335 RESID 13 (E): CB 29.770 29.770 29.513 0.257 RESID 13 (E): H 8.149 8.149 7.987 0.162 RESID 14 (V): N 117.450 117.450 118.648 -1.198 RESID 14 (V): HA 4.007 4.007 3.428 0.579 RESID 14 (V): C 178.350 178.350 177.460 0.890 RESID 14 (V): CA 66.220 66.220 66.187 0.033 RESID 14 (V): CB 31.250 31.250 31.341 -0.091 RESID 14 (V): H 7.974 7.974 8.042 -0.068 RESID 15 (T): N 113.780 113.780 111.805 1.975 RESID 15 (T): HA 3.771 3.771 3.527 0.244 RESID 15 (T): C 178.190 178.190 176.123 2.067 RESID 15 (T): CA 66.990 66.990 66.179 0.811 RESID 15 (T): CB 68.590 68.590 68.503 0.087 RESID 15 (T): H 8.569 8.569 7.919 0.650 RESID 16 (D): N 123.420 123.420 122.069 1.351 RESID 16 (D): HA 4.545 4.545 4.315 0.230 RESID 16 (D): C 178.450 178.450 178.072 0.378 RESID 16 (D): CA 57.410 57.410 57.146 0.264 RESID 16 (D): CB 39.880 39.880 39.928 -0.048 RESID 16 (D): H 8.664 8.664 8.157 0.507 RESID 17 (E): N 120.180 120.180 118.837 1.343 RESID 17 (E): HA 4.089 4.089 4.074 0.015 RESID 17 (E): C 178.220 178.220 179.821 -1.601 RESID 17 (E): CA 59.050 59.050 59.008 0.042 RESID 17 (E): CB 28.850 28.850 29.611 -0.761 RESID 17 (E): H 7.705 7.705 7.382 0.323 RESID 18 (F): N 117.450 117.450 118.059 -0.609 RESID 18 (F): HA 4.396 4.396 4.502 -0.106 RESID 18 (F): C 177.130 177.130 177.941 -0.811 RESID 18 (F): CA 60.720 60.720 58.023 2.697 RESID 18 (F): CB 39.880 39.880 38.379 1.501 RESID 18 (F): H 7.911 7.911 7.533 0.378 RESID 19 (T): N 115.450 115.450 113.680 1.770 RESID 19 (T): HA 4.510 4.510 4.442 0.068 RESID 19 (T): C 175.160 175.160 175.039 0.121 RESID 19 (T): CA 63.880 63.880 63.461 0.419 RESID 19 (T): CB 69.450 69.450 68.072 1.378 RESID 19 (T): H 8.270 8.270 8.754 -0.484 RESID 20 (T): N 114.370 114.370 116.908 -2.538 RESID 20 (T): HA 4.262 4.262 3.998 0.264 RESID 20 (T): C 175.280 175.280 174.955 0.325 RESID 20 (T): CA 63.850 63.850 64.487 -0.637 RESID 20 (T): CB 69.250 69.250 68.746 0.504 RESID 20 (T): H 7.974 7.974 7.444 0.530 RESID 21 (K): N 119.710 119.710 118.467 1.243 RESID 21 (K): HA 4.291 4.291 4.188 0.103 RESID 21 (K): C 176.070 176.070 176.819 -0.749 RESID 21 (K): CA 57.180 57.180 56.792 0.388 RESID 21 (K): CB 32.830 32.830 31.640 1.190 RESID 21 (K): H 7.519 7.519 7.923 -0.404 RESID 22 (D): N 119.020 119.020 122.066 -3.046 RESID 22 (D): HA 4.730 4.730 4.632 0.098 RESID 22 (D): C 175.080 175.080 176.480 -1.400 RESID 22 (D): CA 53.770 53.770 53.226 0.544 RESID 22 (D): CB 39.990 39.990 39.531 0.459 RESID 22 (D): H 7.841 7.841 8.086 -0.245 RESID 23 (Q): N 120.720 120.720 117.785 2.935 RESID 23 (Q): HA 4.425 4.425 4.111 0.314 RESID 23 (Q): C 175.860 175.860 176.449 -0.589 RESID 23 (Q): CA 57.530 57.530 58.092 -0.562 RESID 23 (Q): CB 29.050 29.050 28.852 0.198 RESID 23 (Q): H 8.313 8.313 8.469 -0.156 RESID 24 (D): N 119.150 119.150 113.840 5.310 RESID 24 (D): HA 4.655 4.655 4.700 -0.045 RESID 24 (D): C 174.840 174.840 174.666 0.174 RESID 24 (D): CA 54.560 54.560 53.837 0.723 RESID 24 (D): CB 41.290 41.290 42.209 -0.919 RESID 24 (D): H 8.313 8.313 8.131 0.182 RESID 25 (L): N 121.240 121.240 120.896 0.344 RESID 25 (L): HA 4.602 4.602 4.180 0.422 RESID 25 (L): C 176.550 176.550 176.834 -0.284 RESID 25 (L): CA 55.060 55.060 56.215 -1.155 RESID 25 (L): CB 43.520 43.520 42.551 0.969 RESID 25 (L): H 7.572 7.572 7.971 -0.399 RESID 26 (R): N 123.560 123.560 119.434 4.126 RESID 26 (R): HA 4.787 4.787 4.663 0.124 RESID 26 (R): C 174.040 174.040 174.376 -0.336 RESID 26 (R): CA 54.010 54.010 55.283 -1.273 RESID 26 (R): CB 33.170 33.170 32.856 0.314 RESID 26 (R): H 8.385 8.385 8.415 -0.030 RESID 27 (W): N 121.230 121.230 126.164 -4.934 RESID 27 (W): HA 4.608 4.608 4.895 -0.287 RESID 27 (W): C 176.280 176.280 176.433 -0.153 RESID 27 (W): CA 56.110 56.110 56.817 -0.707 RESID 27 (W): CB 30.350 30.350 29.681 0.669 RESID 27 (W): H 8.824 8.824 8.817 0.007 RESID 28 (Q): N 122.270 122.270 124.435 -2.165 RESID 28 (Q): HA 4.163 4.163 4.574 -0.411 RESID 28 (Q): C 176.280 176.280 177.063 -0.783 RESID 28 (Q): CA 56.850 56.850 54.546 2.304 RESID 28 (Q): CB 32.830 32.830 29.457 3.373 RESID 28 (Q): H 8.427 8.427 7.926 0.501 RESID 29 (S): HA 4.276 4.276 4.199 0.077 RESID 29 (S): CA 63.180 63.180 61.651 1.529 RESID 29 (S): CB 62.930 62.930 63.064 -0.134 RESID 30 (M): HA 4.430 4.430 4.102 0.328 RESID 30 (M): C 178.450 178.450 177.634 0.816 RESID 30 (M): CA 57.760 57.760 58.537 -0.777 RESID 30 (M): CB 32.120 32.120 32.190 -0.070 RESID 31 (A): N 122.750 122.750 122.172 0.578 RESID 31 (A): HA 4.015 4.015 3.882 0.133 RESID 31 (A): C 178.090 178.090 179.640 -1.550 RESID 31 (A): CA 55.430 55.430 55.122 0.308 RESID 31 (A): CB 18.590 18.590 17.475 1.115 RESID 31 (A): H 7.619 7.619 8.333 -0.714 RESID 32 (I): N 117.950 117.950 118.827 -0.877 RESID 32 (I): HA 3.691 3.691 3.754 -0.063 RESID 32 (I): C 178.410 178.410 177.869 0.541 RESID 32 (I): CA 63.290 63.290 64.739 -1.449 RESID 32 (I): CB 36.120 36.120 37.929 -1.809 RESID 32 (I): H 7.503 7.503 7.245 0.258 RESID 33 (M): N 118.790 118.790 119.027 -0.237 RESID 33 (M): HA 4.269 4.269 4.183 0.086 RESID 33 (M): C 177.970 177.970 177.763 0.207 RESID 33 (M): CA 57.670 57.670 58.442 -0.772 RESID 33 (M): CB 32.040 32.040 31.667 0.373 RESID 33 (M): H 8.034 8.034 7.686 0.348 RESID 34 (A): N 122.470 122.470 122.130 0.340 RESID 34 (A): HA 3.944 3.944 4.071 -0.127 RESID 34 (A): C 179.680 179.680 179.119 0.561 RESID 34 (A): CA 55.290 55.290 55.018 0.272 RESID 34 (A): CB 17.050 17.050 18.137 -1.087 RESID 34 (A): H 8.007 8.007 8.244 -0.237 RESID 35 (L): N 118.310 118.310 119.717 -1.407 RESID 35 (L): HA 3.945 3.945 4.053 -0.108 RESID 35 (L): C 179.630 179.630 179.365 0.265 RESID 35 (L): CA 57.880 57.880 58.339 -0.459 RESID 35 (L): CB 42.710 42.710 41.199 1.511 RESID 35 (L): H 8.003 8.003 7.786 0.217 RESID 36 (Q): N 122.480 122.480 118.000 4.480 RESID 36 (Q): HA 3.718 3.718 4.115 -0.397 RESID 36 (Q): C 177.850 177.850 178.993 -1.143 RESID 36 (Q): CA 60.150 60.150 58.848 1.302 RESID 36 (Q): CB 28.150 28.150 28.086 0.064 RESID 36 (Q): H 8.532 8.532 7.801 0.731 RESID 37 (E): N 120.790 120.790 119.732 1.058 RESID 37 (E): HA 4.043 4.043 4.419 -0.376 RESID 37 (E): C 179.190 179.190 178.987 0.203 RESID 37 (E): CA 59.650 59.650 58.810 0.840 RESID 37 (E): CB 28.120 28.120 29.345 -1.225 RESID 37 (E): H 8.562 8.562 8.371 0.191 RESID 38 (A): N 121.430 121.430 122.783 -1.353 RESID 38 (A): HA 4.228 4.228 3.966 0.262 RESID 38 (A): C 179.740 179.740 179.982 -0.242 RESID 38 (A): CA 54.550 54.550 55.189 -0.639 RESID 38 (A): CB 19.050 19.050 18.202 0.848 RESID 38 (A): H 8.626 8.626 8.388 0.238 RESID 39 (S): N 115.350 115.350 114.563 0.787 RESID 39 (S): HA 4.159 4.159 4.164 -0.005 RESID 39 (S): C 174.490 174.490 177.033 -2.543 RESID 39 (S): CA 62.550 62.550 62.435 0.115 RESID 39 (S): CB 64.580 64.580 63.485 1.095 RESID 39 (S): H 8.160 8.160 8.111 0.049 RESID 40 (E): N 123.380 123.380 120.537 2.843 RESID 40 (E): HA 3.545 3.545 4.176 -0.631 RESID 40 (E): C 177.080 177.080 178.606 -1.526 RESID 40 (E): CA 59.890 59.890 59.067 0.823 RESID 40 (E): CB 28.150 28.150 29.276 -1.126 RESID 40 (E): H 7.632 7.632 8.016 -0.384 RESID 41 (A): N 120.090 120.090 122.591 -2.501 RESID 41 (A): HA 4.007 4.007 4.045 -0.038 RESID 41 (A): C 180.370 180.370 179.446 0.924 RESID 41 (A): CA 54.930 54.930 54.715 0.214 RESID 41 (A): CB 18.150 18.150 17.964 0.186 RESID 41 (A): H 7.860 7.860 8.222 -0.362 RESID 42 (Y): N 120.400 120.400 119.796 0.604 RESID 42 (Y): HA 3.970 3.970 4.027 -0.057 RESID 42 (Y): C 177.220 177.220 177.567 -0.347 RESID 42 (Y): CA 60.350 60.350 61.889 -1.540 RESID 42 (Y): CB 38.450 38.450 38.566 -0.116 RESID 42 (Y): H 8.266 8.266 8.046 0.220 RESID 43 (L): N 119.630 119.630 119.509 0.121 RESID 43 (L): HA 3.812 3.812 3.832 -0.020 RESID 43 (L): C 177.790 177.790 178.607 -0.817 RESID 43 (L): CA 57.530 57.530 58.255 -0.725 RESID 43 (L): CB 41.990 41.990 41.855 0.135 RESID 43 (L): H 8.080 8.080 7.730 0.350 RESID 44 (V): N 118.320 118.320 118.902 -0.582 RESID 44 (V): HA 3.450 3.450 3.481 -0.031 RESID 44 (V): C 177.960 177.960 177.898 0.062 RESID 44 (V): CA 67.150 67.150 67.010 0.140 RESID 44 (V): CB 31.250 31.250 31.288 -0.038 RESID 44 (V): H 8.415 8.415 8.313 0.102 RESID 45 (G): N 106.020 106.020 107.631 -1.611 RESID 45 (G): C 176.070 176.070 175.533 0.537 RESID 45 (G): CA 47.410 47.410 46.763 0.647 RESID 45 (G): H 7.747 7.747 7.911 -0.164 RESID 46 (L): N 122.340 122.340 123.798 -1.458 RESID 46 (L): HA 4.002 4.002 3.927 0.075 RESID 46 (L): C 179.520 179.520 178.490 1.030 RESID 46 (L): CA 57.410 57.410 57.127 0.283 RESID 46 (L): CB 42.350 42.350 41.926 0.424 RESID 46 (L): H 7.802 7.802 7.705 0.097 RESID 47 (L): N 118.450 118.450 120.235 -1.785 RESID 47 (L): HA 4.169 4.169 3.916 0.253 RESID 47 (L): C 178.210 178.210 178.224 -0.014 RESID 47 (L): CA 56.950 56.950 58.409 -1.459 RESID 47 (L): CB 41.850 41.850 41.584 0.266 RESID 47 (L): H 8.082 8.082 8.470 -0.388 RESID 48 (E): N 116.980 116.980 115.690 1.290 RESID 48 (E): HA 4.142 4.142 4.003 0.139 RESID 48 (E): C 177.120 177.120 178.493 -1.373 RESID 48 (E): CA 57.450 57.450 58.740 -1.290 RESID 48 (E): CB 30.010 30.010 29.749 0.261 RESID 48 (E): H 7.870 7.870 8.116 -0.246 RESID 49 (H): N 114.660 114.660 116.266 -1.606 RESID 49 (H): HA 4.878 4.878 4.388 0.490 RESID 49 (H): C 174.070 174.070 176.305 -2.235 RESID 49 (H): CA 55.760 55.760 57.347 -1.587 RESID 49 (H): CB 29.880 29.880 30.418 -0.538 RESID 49 (H): H 7.833 7.833 7.907 -0.074 RESID 50 (T): N 113.050 113.050 111.337 1.713 RESID 50 (T): HA 4.571 4.571 4.491 0.080 RESID 50 (T): C 173.390 173.390 175.162 -1.772 RESID 50 (T): CA 61.880 61.880 60.765 1.115 RESID 50 (T): CB 70.350 70.350 70.166 0.184 RESID 50 (T): H 7.871 7.871 8.024 -0.153 RESID 51 (N): N 119.760 119.760 116.961 2.799 RESID 51 (N): HA 4.868 4.868 4.414 0.454 RESID 51 (N): C 175.440 175.440 175.922 -0.482 RESID 51 (N): CA 52.870 52.870 55.581 -2.711 RESID 51 (N): CB 38.470 38.470 37.190 1.280 RESID 51 (N): H 8.477 8.477 8.815 -0.338 RESID 52 (L): N 121.360 121.360 119.756 1.604 RESID 52 (L): HA 4.144 4.144 4.233 -0.089 RESID 52 (L): C 177.440 177.440 178.808 -1.368 RESID 52 (L): CA 56.880 56.880 56.392 0.488 RESID 52 (L): CB 42.240 42.240 41.900 0.341 RESID 52 (L): H 8.089 8.089 8.235 -0.146 RESID 53 (L): N 119.350 119.350 119.644 -0.294 RESID 53 (L): HA 4.255 4.255 3.994 0.261 RESID 53 (L): C 177.360 177.360 178.045 -0.685 RESID 53 (L): CA 56.010 56.010 57.349 -1.339 RESID 53 (L): CB 41.770 41.770 41.106 0.664 RESID 53 (L): H 8.165 8.165 7.837 0.328 RESID 54 (A): N 122.310 122.310 120.495 1.815 RESID 54 (A): HA 4.222 4.222 4.322 -0.100 RESID 54 (A): C 177.620 177.620 178.989 -1.369 RESID 54 (A): CA 53.250 53.250 54.016 -0.765 RESID 54 (A): CB 18.820 18.820 18.567 0.253 RESID 54 (A): H 7.969 7.969 7.420 0.549 RESID 55 (L): N 117.930 117.930 117.375 0.555 RESID 55 (L): HA 4.233 4.233 3.991 0.242 RESID 55 (L): C 176.740 176.740 178.331 -1.591 RESID 55 (L): CA 55.420 55.420 57.168 -1.748 RESID 55 (L): CB 42.350 42.350 42.243 0.107 RESID 55 (L): H 7.696 7.696 7.613 0.083 RESID 56 (H): N 117.120 117.120 114.671 2.449 RESID 56 (H): HA 4.665 4.665 4.602 0.063 RESID 56 (H): C 174.150 174.150 174.391 -0.241 RESID 56 (H): CA 55.420 55.420 56.247 -0.827 RESID 56 (H): CB 29.250 29.250 33.000 -3.750 RESID 56 (H): H 8.196 8.196 7.689 0.507 RESID 57 (L): N 120.690 120.690 121.965 -1.275 RESID 57 (L): HA 4.414 4.414 4.595 -0.181 RESID 57 (L): C 175.760 175.760 175.547 0.213 RESID 57 (L): CA 55.410 55.410 54.526 0.884 RESID 57 (L): CB 42.470 42.470 44.372 -1.902 RESID 57 (L): H 7.989 7.989 8.526 -0.537 RESID 58 (V): N 119.740 119.740 121.198 -1.458 RESID 58 (V): HA 4.485 4.485 4.362 0.123 RESID 58 (V): C 173.880 173.880 174.288 -0.408 RESID 58 (V): CA 59.520 59.520 59.503 0.017 RESID 58 (V): CB 32.710 32.710 32.304 0.406 RESID 58 (V): H 7.848 7.848 8.383 -0.535 RESID 59 (P): HA 4.449 4.449 4.498 -0.049 RESID 59 (P): C 174.250 174.250 176.239 -1.989 RESID 59 (P): CA 63.200 63.200 63.149 0.051 RESID 59 (P): CB 32.120 32.120 32.217 -0.097 RESID 60 (R): N 121.450 121.450 124.409 -2.959 RESID 60 (R): HA 4.335 4.335 4.532 -0.197 RESID 60 (R): C 176.620 176.620 177.054 -0.434 RESID 60 (R): CA 56.460 56.460 55.436 1.024 RESID 60 (R): CB 30.720 30.720 29.915 0.805 RESID 60 (R): H 8.397 8.397 8.440 -0.043 RESID 61 (G): N 110.770 110.770 108.225 2.545 RESID 61 (G): C 174.090 174.090 174.967 -0.877 RESID 61 (G): CA 45.650 45.650 45.216 0.434 RESID 61 (G): H 8.541 8.541 8.131 0.410 RESID 62 (S): N 115.890 115.890 117.637 -1.747 RESID 62 (S): HA 4.470 4.470 4.443 0.027 RESID 62 (S): C 174.270 174.270 173.843 0.427 RESID 62 (S): CA 58.750 58.750 58.990 -0.240 RESID 62 (S): CB 64.100 64.100 63.074 1.026 RESID 62 (S): H 8.145 8.145 8.305 -0.160 RESID 63 (K): N 122.680 122.680 126.289 -3.609 RESID 63 (K): HA 4.372 4.372 4.347 0.025 RESID 63 (K): C 175.950 175.950 174.859 1.091 RESID 63 (K): CA 56.120 56.120 56.943 -0.823 RESID 63 (K): CB 32.830 32.830 33.514 -0.684 RESID 63 (K): H 8.336 8.336 8.276 0.060 RESID 64 (R): N 120.930 120.930 121.107 -0.177 RESID 64 (R): HA 4.395 4.395 4.644 -0.249 RESID 64 (R): C 175.550 175.550 175.005 0.545 RESID 64 (R): CA 56.350 56.350 56.241 0.109 RESID 64 (R): CB 30.950 30.950 31.816 -0.866 RESID 64 (R): H 8.187 8.187 8.510 -0.323 RESID 65 (I): N 121.120 121.120 126.118 -4.998 RESID 65 (I): HA 4.255 4.255 4.499 -0.244 RESID 65 (I): C 175.880 175.880 175.940 -0.060 RESID 65 (I): CA 61.170 61.170 61.267 -0.097 RESID 65 (I): CB 38.820 38.820 38.806 0.014 RESID 65 (I): H 8.165 8.165 8.369 -0.204 RESID 66 (S): N 120.720 120.720 118.637 2.083 RESID 66 (S): HA 4.511 4.511 4.357 0.154 RESID 66 (S): C 174.490 174.490 175.539 -1.049 RESID 66 (S): CA 58.580 58.580 59.100 -0.520 RESID 66 (S): CB 64.110 64.110 63.495 0.615 RESID 66 (S): H 8.346 8.346 8.328 0.018 RESID 67 (G): N 110.050 110.050 110.104 -0.054 RESID 67 (G): C 175.840 175.840 173.146 2.694 RESID 67 (G): CA 45.480 45.480 44.495 0.985 RESID 67 (G): H 8.275 8.275 7.823 0.452 RESID 68 (L): N 120.990 120.990 123.343 -2.353 RESID 68 (L): HA 4.492 4.492 4.604 -0.112 RESID 68 (L): C 177.450 177.450 177.397 0.053 RESID 68 (L): CA 55.410 55.410 53.947 1.463 RESID 68 (L): CB 42.710 42.710 42.542 0.168 RESID 68 (L): H 8.057 8.057 8.366 -0.309 RESID 70 (Y): HA 4.039 4.039 4.100 -0.061 RESID 70 (Y): CA 61.650 61.650 62.225 -0.575 RESID 70 (Y): CB 38.250 38.250 38.074 0.176 RESID 71 (E): N 117.580 117.580 118.802 -1.222 RESID 71 (E): HA 4.173 4.173 4.070 0.103 RESID 71 (E): CA 60.120 60.120 59.830 0.290 RESID 71 (E): CB 29.080 29.080 28.905 0.175 RESID 71 (E): H 8.999 8.999 8.848 0.151 RESID 72 (E): N 119.620 119.620 119.151 0.469 RESID 72 (E): HA 4.165 4.165 4.070 0.095 RESID 72 (E): C 178.090 178.090 179.419 -1.329 RESID 72 (E): CA 58.350 58.350 59.321 -0.971 RESID 72 (E): CB 29.880 29.880 29.507 0.373 RESID 72 (E): H 7.760 7.760 7.949 -0.189 RESID 73 (V): N 117.510 117.510 119.969 -2.459 RESID 73 (V): HA 3.757 3.757 3.533 0.224 RESID 73 (V): C 176.620 176.620 177.779 -1.159 RESID 73 (V): CA 65.450 65.450 66.676 -1.226 RESID 73 (V): CB 31.540 31.540 31.448 0.092 RESID 73 (V): H 7.869 7.869 8.293 -0.424 RESID 74 (R): N 120.440 120.440 120.080 0.360 RESID 74 (R): HA 3.649 3.649 3.792 -0.143 RESID 74 (R): C 176.860 176.860 178.152 -1.292 RESID 74 (R): CA 59.950 59.950 59.397 0.553 RESID 74 (R): CB 30.070 30.070 30.034 0.036 RESID 74 (R): H 8.335 8.335 8.107 0.228 RESID 75 (A): N 119.490 119.490 120.702 -1.212 RESID 75 (A): HA 4.157 4.157 4.163 -0.006 RESID 75 (A): C 180.380 180.380 179.429 0.951 RESID 75 (A): CA 55.540 55.540 54.677 0.863 RESID 75 (A): CB 18.320 18.320 18.667 -0.347 RESID 75 (A): H 7.725 7.725 8.258 -0.533 RESID 76 (V): N 116.910 116.910 119.603 -2.693 RESID 76 (V): HA 4.125 4.125 3.809 0.316 RESID 76 (V): C 178.340 178.340 177.218 1.122 RESID 76 (V): CA 64.950 64.950 65.770 -0.820 RESID 76 (V): CB 31.820 31.820 32.231 -0.411 RESID 76 (V): H 7.814 7.814 7.934 -0.120 RESID 77 (L): N 121.020 121.020 120.477 0.543 RESID 77 (L): HA 4.425 4.425 3.863 0.562 RESID 77 (L): C 177.930 177.930 178.326 -0.396 RESID 77 (L): CA 57.250 57.250 58.257 -1.007 RESID 77 (L): CB 43.010 43.010 41.310 1.700 RESID 77 (L): H 8.389 8.389 8.241 0.148 RESID 78 (K): N 120.530 120.530 120.136 0.394 RESID 78 (K): HA 3.907 3.907 4.093 -0.186 RESID 78 (K): C 177.320 177.320 178.666 -1.346 RESID 78 (K): CA 61.350 61.350 60.311 1.039 RESID 78 (K): CB 32.450 32.450 32.087 0.363 RESID 78 (K): H 8.757 8.757 8.103 0.654 RESID 79 (S): N 113.040 113.040 114.991 -1.951 RESID 79 (S): HA 4.270 4.270 4.138 0.132 RESID 79 (S): C 177.320 177.320 176.309 1.011 RESID 79 (S): CA 62.250 62.250 61.820 0.430 RESID 79 (S): CB 63.050 63.050 63.035 0.015 RESID 79 (S): H 8.055 8.055 7.674 0.381 RESID 80 (F): N 123.520 123.520 123.124 0.396 RESID 80 (F): HA 4.255 4.255 4.203 0.052 RESID 80 (F): C 176.480 176.480 177.025 -0.545 RESID 80 (F): CA 60.650 60.650 61.293 -0.643 RESID 80 (F): CB 39.450 39.450 38.981 0.469 RESID 80 (F): H 7.734 7.734 8.066 -0.332 RESID 81 (L): N 119.370 119.370 119.393 -0.023 RESID 81 (L): HA 3.558 3.558 3.457 0.101 RESID 81 (L): C 178.280 178.280 179.164 -0.884 RESID 81 (L): CA 57.650 57.650 58.245 -0.595 RESID 81 (L): CB 42.750 42.750 41.589 1.161 RESID 81 (L): H 8.693 8.693 8.995 -0.302 RESID 82 (E): N 118.350 118.350 118.912 -0.562 RESID 82 (E): HA 3.785 3.785 3.898 -0.113 RESID 82 (E): C 177.870 177.870 179.421 -1.551 RESID 82 (E): CA 60.550 60.550 59.506 1.044 RESID 82 (E): CB 29.280 29.280 28.997 0.283 RESID 82 (E): H 8.869 8.869 8.729 0.140 RESID 83 (S): N 113.610 113.610 115.314 -1.704 RESID 83 (S): HA 4.165 4.165 4.162 0.003 RESID 83 (S): C 177.830 177.830 176.804 1.026 RESID 83 (S): CA 61.150 61.150 62.059 -0.909 RESID 83 (S): CB 62.750 62.750 62.980 -0.230 RESID 83 (S): H 7.474 7.474 8.241 -0.767 RESID 84 (V): N 121.040 121.040 122.763 -1.723 RESID 84 (V): HA 3.660 3.660 3.477 0.183 RESID 84 (V): C 179.270 179.270 177.905 1.365 RESID 84 (V): CA 65.750 65.750 66.776 -1.026 RESID 84 (V): CB 32.030 32.030 31.252 0.778 RESID 84 (V): H 7.668 7.668 8.021 -0.353 RESID 85 (I): N 123.350 123.350 119.578 3.772 RESID 85 (I): HA 3.537 3.537 3.525 0.012 RESID 85 (I): C 176.550 176.550 177.938 -1.388 RESID 85 (I): CA 66.710 66.710 65.527 1.183 RESID 85 (I): CB 36.210 36.210 37.472 -1.262 RESID 85 (I): H 9.086 9.086 7.889 1.197 RESID 86 (R): N 120.150 120.150 119.488 0.662 RESID 86 (R): HA 3.802 3.802 3.913 -0.111 RESID 86 (R): C 178.920 178.920 178.654 0.266 RESID 86 (R): CA 59.980 59.980 60.049 -0.069 RESID 86 (R): CB 29.650 29.650 30.038 -0.388 RESID 86 (R): H 8.125 8.125 7.620 0.505 RESID 87 (D): N 118.810 118.810 118.447 0.363 RESID 87 (D): HA 4.537 4.537 4.517 0.020 RESID 87 (D): C 178.050 178.050 178.714 -0.664 RESID 87 (D): CA 57.140 57.140 56.833 0.307 RESID 87 (D): CB 40.520 40.520 40.270 0.250 RESID 87 (D): H 7.668 7.668 8.298 -0.630 RESID 88 (S): N 119.350 119.350 116.258 3.092 RESID 88 (S): HA 4.166 4.166 4.708 -0.542 RESID 88 (S): C 175.350 175.350 176.194 -0.844 RESID 88 (S): CA 57.170 57.170 61.106 -3.936 RESID 88 (S): CB 64.050 64.050 63.088 0.962 RESID 88 (S): H 8.506 8.506 8.307 0.199 RESID 89 (V): N 121.240 121.240 122.518 -1.278 RESID 89 (V): HA 3.611 3.611 4.103 -0.492 RESID 89 (V): C 177.440 177.440 177.613 -0.173 RESID 89 (V): CA 65.990 65.990 65.044 0.945 RESID 89 (V): CB 31.240 31.240 31.119 0.121 RESID 89 (V): H 8.505 8.505 8.619 -0.114 RESID 90 (T): N 117.040 117.040 117.787 -0.747 RESID 90 (T): HA 4.013 4.013 3.952 0.061 RESID 90 (T): C 177.410 177.410 176.922 0.488 RESID 90 (T): CA 66.550 66.550 67.601 -1.051 RESID 90 (T): CB 68.220 68.220 68.464 -0.244 RESID 90 (T): H 8.016 8.016 7.605 0.411 RESID 91 (Y): N 122.770 122.770 120.186 2.584 RESID 91 (Y): HA 4.162 4.162 4.398 -0.236 RESID 91 (Y): C 178.180 178.180 178.463 -0.283 RESID 91 (Y): CA 62.470 62.470 61.405 1.065 RESID 91 (Y): CB 38.030 38.030 37.844 0.186 RESID 91 (Y): H 7.822 7.822 7.852 -0.030 RESID 92 (T): N 119.350 119.350 113.560 5.790 RESID 92 (T): HA 3.678 3.678 4.098 -0.420 RESID 92 (T): C 175.880 175.880 177.388 -1.508 RESID 92 (T): CA 67.390 67.390 66.053 1.337 RESID 92 (T): CB 69.190 69.190 68.401 0.789 RESID 92 (T): H 8.160 8.160 8.504 -0.344 RESID 93 (E): N 118.840 118.840 122.392 -3.552 RESID 93 (E): HA 4.238 4.238 4.088 0.150 RESID 93 (E): C 181.340 181.340 179.321 2.019 RESID 93 (E): CA 58.290 58.290 59.444 -1.154 RESID 93 (E): CB 28.890 28.890 28.883 0.007 RESID 93 (E): H 8.514 8.514 8.979 -0.465 RESID 94 (H): N 120.870 120.870 120.070 0.800 RESID 94 (H): HA 4.465 4.465 4.318 0.147 RESID 94 (H): C 175.390 175.390 175.491 -0.101 RESID 94 (H): CA 58.250 58.250 58.655 -0.405 RESID 94 (H): CB 28.110 28.110 29.845 -1.735 RESID 94 (H): H 8.531 8.531 8.206 0.325 RESID 95 (A): N 121.010 121.010 120.227 0.783 RESID 95 (A): HA 4.335 4.335 4.450 -0.115 RESID 95 (A): C 175.380 175.380 175.618 -0.238 RESID 95 (A): CA 51.750 51.750 51.168 0.582 RESID 95 (A): CB 18.710 18.710 19.143 -0.433 RESID 95 (A): H 7.525 7.525 7.738 -0.213 RESID 96 (K): N 115.990 115.990 114.941 1.049 RESID 96 (K): HA 3.955 3.955 3.893 0.062 RESID 96 (K): C 175.020 175.020 176.084 -1.064 RESID 96 (K): CA 56.590 56.590 57.325 -0.736 RESID 96 (K): CB 28.650 28.650 29.711 -1.061 RESID 96 (K): H 8.232 8.232 7.776 0.456 RESID 97 (R): N 116.850 116.850 119.490 -2.640 RESID 97 (R): HA 4.651 4.651 4.514 0.137 RESID 97 (R): C 175.250 175.250 174.742 0.508 RESID 97 (R): CA 55.010 55.010 54.139 0.871 RESID 97 (R): CB 35.170 35.170 33.554 1.616 RESID 97 (R): H 7.685 7.685 8.522 -0.837 RESID 98 (K): N 115.990 115.990 121.050 -5.060 RESID 98 (K): HA 4.409 4.409 4.564 -0.155 RESID 98 (K): C 174.320 174.320 174.832 -0.512 RESID 98 (K): CA 54.500 54.500 55.415 -0.915 RESID 98 (K): CB 33.590 33.590 32.121 1.469 RESID 98 (K): H 8.232 8.232 8.417 -0.185 RESID 99 (T): N 114.310 114.310 114.405 -0.095 RESID 99 (T): HA 4.769 4.769 4.679 0.090 RESID 99 (T): C 172.170 172.170 172.755 -0.585 RESID 99 (T): CA 60.510 60.510 61.278 -0.768 RESID 99 (T): CB 70.180 70.180 72.232 -2.052 RESID 99 (T): H 6.768 6.768 7.927 -1.159 RESID 100 (V): N 128.820 128.820 124.958 3.862 RESID 100 (V): HA 3.987 3.987 4.209 -0.222 RESID 100 (V): C 175.690 175.690 175.047 0.643 RESID 100 (V): CA 61.950 61.950 59.657 2.293 RESID 100 (V): CB 32.290 32.290 32.047 0.243 RESID 100 (V): H 8.690 8.690 9.108 -0.418 RESID 101 (T): N 118.310 118.310 115.889 2.421 RESID 101 (T): HA 4.798 4.798 4.682 0.116 RESID 101 (T): C 176.460 176.460 175.055 1.405 RESID 101 (T): CA 59.990 59.990 59.740 0.250 RESID 101 (T): CB 72.550 72.550 71.788 0.762 RESID 101 (T): H 9.263 9.263 8.230 1.033 RESID 102 (S): N 115.810 115.810 118.420 -2.610 RESID 102 (S): HA 3.913 3.913 4.125 -0.212 RESID 102 (S): C 175.210 175.210 175.830 -0.620 RESID 102 (S): CA 61.850 61.850 61.026 0.824 RESID 102 (S): CB 61.850 61.850 62.743 -0.893 RESID 102 (S): H 9.148 9.148 8.805 0.343 RESID 103 (L): N 121.540 121.540 122.334 -0.794 RESID 103 (L): HA 3.965 3.965 3.722 0.243 RESID 103 (L): C 177.780 177.780 177.705 0.075 RESID 103 (L): CA 57.630 57.630 57.976 -0.346 RESID 103 (L): CB 41.430 41.430 41.318 0.112 RESID 103 (L): H 7.389 7.389 7.557 -0.168 RESID 104 (D): N 120.260 120.260 118.672 1.588 RESID 104 (D): HA 4.240 4.240 3.984 0.256 RESID 104 (D): C 177.230 177.230 178.401 -1.171 RESID 104 (D): CA 58.140 58.140 56.757 1.383 RESID 104 (D): CB 41.050 41.050 40.444 0.606 RESID 104 (D): H 7.240 7.240 7.445 -0.205 RESID 105 (V): N 118.230 118.230 119.852 -1.622 RESID 105 (V): HA 4.025 4.025 3.640 0.385 RESID 105 (V): C 177.550 177.550 177.795 -0.245 RESID 105 (V): CA 65.270 65.270 66.617 -1.347 RESID 105 (V): CB 31.570 31.570 31.454 0.115 RESID 105 (V): H 7.150 7.150 7.539 -0.389 RESID 106 (V): N 120.450 120.450 120.676 -0.226 RESID 106 (V): HA 3.512 3.512 3.646 -0.134 RESID 106 (V): C 178.520 178.520 178.543 -0.023 RESID 106 (V): CA 67.440 67.440 66.958 0.482 RESID 106 (V): CB 31.770 31.770 31.058 0.712 RESID 106 (V): H 8.380 8.380 7.827 0.553 RESID 107 (Y): N 120.160 120.160 119.011 1.149 RESID 107 (Y): HA 4.113 4.113 4.118 -0.005 RESID 107 (Y): C 177.950 177.950 177.982 -0.032 RESID 107 (Y): CA 60.150 60.150 59.265 0.885 RESID 107 (Y): CB 36.210 36.210 36.041 0.169 RESID 107 (Y): H 8.246 8.246 8.097 0.149 RESID 108 (A): N 123.660 123.660 122.329 1.331 RESID 108 (A): HA 4.018 4.018 4.212 -0.194 RESID 108 (A): C 180.350 180.350 180.002 0.348 RESID 108 (A): CA 55.670 55.670 55.098 0.572 RESID 108 (A): CB 20.650 20.650 18.232 2.418 RESID 108 (A): H 7.912 7.912 8.415 -0.503 RESID 109 (L): N 119.820 119.820 118.778 1.042 RESID 109 (L): HA 3.887 3.887 4.073 -0.186 RESID 109 (L): C 179.290 179.290 178.926 0.364 RESID 109 (L): CA 57.870 57.870 57.396 0.474 RESID 109 (L): CB 41.430 41.430 41.987 -0.557 RESID 109 (L): H 8.727 8.727 8.373 0.354 RESID 110 (K): N 120.420 120.420 119.976 0.444 RESID 110 (K): HA 4.158 4.158 4.316 -0.158 RESID 110 (K): C 179.470 179.470 179.740 -0.270 RESID 110 (K): CA 58.850 58.850 59.377 -0.527 RESID 110 (K): CB 32.050 32.050 32.507 -0.457 RESID 110 (K): H 8.180 8.180 8.305 -0.125 RESID 111 (R): N 119.820 119.820 116.652 3.168 RESID 111 (R): HA 4.142 4.142 4.273 -0.131 RESID 111 (R): C 177.240 177.240 178.250 -1.010 RESID 111 (R): CA 58.150 58.150 58.156 -0.006 RESID 111 (R): CB 29.810 29.810 29.855 -0.045 RESID 111 (R): H 7.765 7.765 7.842 -0.077 RESID 112 (Q): N 116.120 116.120 119.012 -2.892 RESID 112 (Q): HA 4.435 4.435 4.307 0.128 RESID 112 (Q): C 176.060 176.060 176.152 -0.092 RESID 112 (Q): CA 55.550 55.550 56.103 -0.553 RESID 112 (Q): CB 28.760 28.760 29.381 -0.621 RESID 112 (Q): H 7.856 7.856 7.690 0.166 RESID 113 (G): N 108.070 108.070 107.501 0.569 RESID 113 (G): C 174.240 174.240 173.757 0.483 RESID 113 (G): CA 45.953 45.953 44.598 1.355 RESID 113 (G): H 8.048 8.048 7.687 0.361 RESID 114 (R): N 119.710 119.710 120.445 -0.735 RESID 114 (R): HA 4.565 4.565 4.738 -0.173 RESID 114 (R): C 175.490 175.490 175.339 0.151 RESID 114 (R): CA 57.950 57.950 54.152 3.798 RESID 114 (R): CB 31.510 31.510 32.972 -1.462 RESID 114 (R): H 8.116 8.116 7.695 0.421 RESID 115 (T): N 114.890 114.890 114.756 0.134 RESID 115 (T): HA 4.262 4.262 4.531 -0.269 RESID 115 (T): C 173.460 173.460 174.075 -0.615 RESID 115 (T): CA 61.820 61.820 61.421 0.399 RESID 115 (T): CB 70.050 70.050 69.506 0.544 RESID 115 (T): H 8.143 8.143 8.417 -0.274 RESID 116 (L): N 124.070 124.070 126.580 -2.510 RESID 116 (L): HA 4.425 4.425 4.762 -0.337 RESID 116 (L): C 175.830 175.830 177.006 -1.176 RESID 116 (L): CA 54.760 54.760 54.600 0.160 RESID 116 (L): CB 43.280 43.280 42.185 1.095 RESID 116 (L): H 8.143 8.143 8.507 -0.364 RESID 117 (Y): N 121.630 121.630 127.853 -6.223 RESID 117 (Y): HA 4.550 4.550 4.484 0.066 RESID 117 (Y): C 175.830 175.830 175.970 -0.140 RESID 117 (Y): CA 58.140 58.140 57.631 0.509 RESID 117 (Y): CB 38.850 38.850 37.475 1.375 RESID 117 (Y): H 8.213 8.213 9.310 -1.097 RESID 118 (G): N 110.050 110.050 108.517 1.533 RESID 118 (G): C 173.660 173.660 174.549 -0.889 RESID 118 (G): CA 45.470 45.470 45.715 -0.244 RESID 118 (G): H 8.275 8.275 7.700 0.575 RESID 119 (F): N 119.610 119.610 120.249 -0.639 RESID 119 (F): HA 4.612 4.612 4.445 0.167 RESID 119 (F): C 175.280 175.280 177.398 -2.118 RESID 119 (F): CA 58.060 58.060 59.133 -1.073 RESID 119 (F): CB 40.050 40.050 38.584 1.466 RESID 119 (F): H 8.033 8.033 7.867 0.166 RESID 120 (G): N 110.930 110.930 107.085 3.845 RESID 120 (G): C 173.050 173.050 174.309 -1.259 RESID 120 (G): CA 45.650 45.650 44.789 0.861 RESID 120 (G): H 8.334 8.334 8.424 -0.090 N HA C CA CB H RESID 3 (S): 0.365 0.251 ----- -0.510 0.218 -0.252 RESID 4 (K): 1.576 0.459 ----- -1.876 1.332 0.460 RESID 7 (F): ----- -0.253 -0.297 2.643 1.781 ----- RESID 8 (A): -0.327 0.164 -1.522 0.539 -0.387 0.059 RESID 9 (R): 0.701 0.179 -1.093 -0.764 -0.025 0.099 RESID 10 (L): 0.177 0.301 -0.942 -0.259 -0.121 -0.404 RESID 11 (V): -2.382 0.106 0.040 -0.027 0.416 -0.166 RESID 12 (K): 2.058 0.030 -2.439 -0.570 0.117 -0.495 RESID 13 (E): -1.172 0.041 0.303 0.335 0.257 0.162 RESID 14 (V): -1.198 0.579 0.890 0.033 -0.091 -0.068 RESID 15 (T): 1.975 0.244 2.067 0.811 0.087 0.650 RESID 16 (D): 1.351 0.230 0.378 0.264 -0.048 0.507 RESID 17 (E): 1.343 0.015 -1.601 0.042 -0.761 0.323 RESID 18 (F): -0.609 -0.106 -0.811 2.697 1.501 0.378 RESID 19 (T): 1.770 0.068 0.121 0.419 1.378 -0.484 RESID 20 (T): -2.538 0.264 0.325 -0.637 0.504 0.530 RESID 21 (K): 1.243 0.103 -0.749 0.388 1.190 -0.404 RESID 22 (D): -3.046 0.098 -1.400 0.544 0.459 -0.245 RESID 23 (Q): 2.935 0.314 -0.589 -0.562 0.198 -0.156 RESID 24 (D): 5.310 -0.045 0.174 0.723 -0.919 0.182 RESID 25 (L): 0.344 0.422 -0.284 -1.155 0.969 -0.399 RESID 26 (R): 4.126 0.124 -0.336 -1.273 0.314 -0.030 RESID 27 (W): -4.934 -0.287 -0.153 -0.707 0.669 0.007 RESID 28 (Q): -2.165 -0.411 -0.783 2.304 3.373 0.501 RESID 29 (S): ----- 0.077 ----- 1.529 -0.134 ----- RESID 30 (M): ----- 0.328 0.816 -0.777 -0.070 ----- RESID 31 (A): 0.578 0.133 -1.550 0.308 1.115 -0.714 RESID 32 (I): -0.877 -0.063 0.541 -1.449 -1.809 0.258 RESID 33 (M): -0.237 0.086 0.207 -0.772 0.373 0.348 RESID 34 (A): 0.340 -0.127 0.561 0.272 -1.087 -0.237 RESID 35 (L): -1.407 -0.108 0.265 -0.459 1.511 0.217 RESID 36 (Q): 4.480 -0.397 -1.143 1.302 0.064 0.731 RESID 37 (E): 1.058 -0.376 0.203 0.840 -1.225 0.191 RESID 38 (A): -1.353 0.262 -0.242 -0.639 0.848 0.238 RESID 39 (S): 0.787 -0.005 -2.543 0.115 1.095 0.049 RESID 40 (E): 2.843 -0.631 -1.526 0.823 -1.126 -0.384 RESID 41 (A): -2.501 -0.038 0.924 0.214 0.186 -0.362 RESID 42 (Y): 0.604 -0.057 -0.347 -1.540 -0.116 0.220 RESID 43 (L): 0.121 -0.020 -0.817 -0.725 0.135 0.350 RESID 44 (V): -0.582 -0.031 0.062 0.140 -0.038 0.102 RESID 45 (G): -1.611 ----- 0.537 0.647 ----- -0.164 RESID 46 (L): -1.458 0.075 1.030 0.283 0.424 0.097 RESID 47 (L): -1.785 0.253 -0.014 -1.459 0.266 -0.388 RESID 48 (E): 1.290 0.139 -1.373 -1.290 0.261 -0.246 RESID 49 (H): -1.606 0.490 -2.235 -1.587 -0.538 -0.074 RESID 50 (T): 1.713 0.080 -1.772 1.115 0.184 -0.153 RESID 51 (N): 2.799 0.454 -0.482 -2.711 1.280 -0.338 RESID 52 (L): 1.604 -0.089 -1.368 0.488 0.341 -0.146 RESID 53 (L): -0.294 0.261 -0.685 -1.339 0.664 0.328 RESID 54 (A): 1.815 -0.100 -1.369 -0.765 0.253 0.549 RESID 55 (L): 0.555 0.242 -1.591 -1.748 0.107 0.083 RESID 56 (H): 2.449 0.063 -0.241 -0.827 -3.750 0.507 RESID 57 (L): -1.275 -0.181 0.213 0.884 -1.902 -0.537 RESID 58 (V): -1.458 0.123 -0.408 0.017 0.406 -0.535 RESID 59 (P): ----- -0.049 -1.989 0.051 -0.097 ----- RESID 60 (R): -2.959 -0.197 -0.434 1.024 0.805 -0.043 RESID 61 (G): 2.545 ----- -0.877 0.434 ----- 0.410 RESID 62 (S): -1.747 0.027 0.427 -0.240 1.026 -0.160 RESID 63 (K): -3.609 0.025 1.091 -0.823 -0.684 0.060 RESID 64 (R): -0.177 -0.249 0.545 0.109 -0.866 -0.323 RESID 65 (I): -4.998 -0.244 -0.060 -0.097 0.014 -0.204 RESID 66 (S): 2.083 0.154 -1.049 -0.520 0.615 0.018 RESID 67 (G): -0.054 ----- 2.694 0.985 ----- 0.452 RESID 68 (L): -2.353 -0.112 0.053 1.463 0.168 -0.309 RESID 70 (Y): ----- -0.061 ----- -0.575 0.176 ----- RESID 71 (E): -1.222 0.103 ----- 0.290 0.175 0.151 RESID 72 (E): 0.469 0.095 -1.329 -0.971 0.373 -0.189 RESID 73 (V): -2.459 0.224 -1.159 -1.226 0.092 -0.424 RESID 74 (R): 0.360 -0.143 -1.292 0.553 0.036 0.228 RESID 75 (A): -1.212 -0.006 0.951 0.863 -0.347 -0.533 RESID 76 (V): -2.693 0.316 1.122 -0.820 -0.411 -0.120 RESID 77 (L): 0.543 0.562 -0.396 -1.007 1.700 0.148 RESID 78 (K): 0.394 -0.186 -1.346 1.039 0.363 0.654 RESID 79 (S): -1.951 0.132 1.011 0.430 0.015 0.381 RESID 80 (F): 0.396 0.052 -0.545 -0.643 0.469 -0.332 RESID 81 (L): -0.023 0.101 -0.884 -0.595 1.161 -0.302 RESID 82 (E): -0.562 -0.113 -1.551 1.044 0.283 0.140 RESID 83 (S): -1.704 0.003 1.026 -0.909 -0.230 -0.767 RESID 84 (V): -1.723 0.183 1.365 -1.026 0.778 -0.353 RESID 85 (I): 3.772 0.012 -1.388 1.183 -1.262 1.197 RESID 86 (R): 0.662 -0.111 0.266 -0.069 -0.388 0.505 RESID 87 (D): 0.363 0.020 -0.664 0.307 0.250 -0.630 RESID 88 (S): 3.092 -0.542 -0.844 -3.936 0.962 0.199 RESID 89 (V): -1.278 -0.492 -0.173 0.945 0.121 -0.114 RESID 90 (T): -0.747 0.061 0.488 -1.051 -0.244 0.411 RESID 91 (Y): 2.584 -0.236 -0.283 1.065 0.186 -0.030 RESID 92 (T): 5.790 -0.420 -1.508 1.337 0.789 -0.344 RESID 93 (E): -3.552 0.150 2.019 -1.154 0.007 -0.465 RESID 94 (H): 0.800 0.147 -0.101 -0.405 -1.735 0.325 RESID 95 (A): 0.783 -0.115 -0.238 0.582 -0.433 -0.213 RESID 96 (K): 1.049 0.062 -1.064 -0.736 -1.061 0.456 RESID 97 (R): -2.640 0.137 0.508 0.871 1.616 -0.837 RESID 98 (K): -5.060 -0.155 -0.512 -0.915 1.469 -0.185 RESID 99 (T): -0.095 0.090 -0.585 -0.768 -2.052 -1.159 RESID 100 (V): 3.862 -0.222 0.643 2.293 0.243 -0.418 RESID 101 (T): 2.421 0.116 1.405 0.250 0.762 1.033 RESID 102 (S): -2.610 -0.212 -0.620 0.824 -0.893 0.343 RESID 103 (L): -0.794 0.243 0.075 -0.346 0.112 -0.168 RESID 104 (D): 1.588 0.256 -1.171 1.383 0.606 -0.205 RESID 105 (V): -1.622 0.385 -0.245 -1.347 0.115 -0.389 RESID 106 (V): -0.226 -0.134 -0.023 0.482 0.712 0.553 RESID 107 (Y): 1.149 -0.005 -0.032 0.885 0.169 0.149 RESID 108 (A): 1.331 -0.194 0.348 0.572 2.418 -0.503 RESID 109 (L): 1.042 -0.186 0.364 0.474 -0.557 0.354 RESID 110 (K): 0.444 -0.158 -0.270 -0.527 -0.457 -0.125 RESID 111 (R): 3.168 -0.131 -1.010 -0.006 -0.045 -0.077 RESID 112 (Q): -2.892 0.128 -0.092 -0.553 -0.621 0.166 RESID 113 (G): 0.569 ----- 0.483 1.355 ----- 0.361 RESID 114 (R): -0.735 -0.173 0.151 3.798 -1.462 0.421 RESID 115 (T): 0.134 -0.269 -0.615 0.399 0.544 -0.274 RESID 116 (L): -2.510 -0.337 -1.176 0.160 1.095 -0.364 RESID 117 (Y): -6.223 0.066 -0.140 0.509 1.375 -1.097 RESID 118 (G): 1.533 ----- -0.889 -0.244 ----- 0.575 RESID 119 (F): -0.639 0.167 -2.118 -1.073 1.466 0.166 RESID 120 (G): 3.845 ----- -1.259 0.861 ----- -0.090 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 110 Average Difference: 0.007 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 122 Average Difference: -0.047 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 110 Average Difference: 0.327 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 116 Average Difference: -0.001 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 110 Average Difference: -0.176 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 110 Average Difference: 0.010 +/- 0.414 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 4.031 0.144 RESID 2 (I): CA 61.880 61.880 62.741 -0.861 RESID 2 (I): CB 37.770 37.770 37.849 -0.079 RESID 3 (S): N 116.020 116.020 113.674 2.346 RESID 3 (S): HA 4.435 4.435 4.198 0.237 RESID 3 (S): CA 59.590 59.590 60.224 -0.633 RESID 3 (S): CB 63.640 63.640 62.904 0.736 RESID 3 (S): H 7.913 7.913 8.178 -0.265 RESID 4 (K): N 120.030 120.030 119.288 0.742 RESID 4 (K): HA 4.380 4.380 3.963 0.417 RESID 4 (K): CA 56.150 56.150 58.617 -2.467 RESID 4 (K): CB 32.850 32.850 31.325 1.525 RESID 4 (K): H 7.979 7.979 7.663 0.316 RESID 7 (F): HA 4.023 4.023 4.311 -0.288 RESID 7 (F): C 176.700 176.700 177.080 -0.380 RESID 7 (F): CA 63.150 63.150 60.626 2.524 RESID 7 (F): CB 39.880 39.880 38.246 1.634 RESID 8 (A): N 121.230 121.230 121.849 -0.619 RESID 8 (A): HA 3.920 3.920 4.094 -0.174 RESID 8 (A): C 178.010 178.010 179.622 -1.612 RESID 8 (A): CA 55.630 55.630 55.290 0.340 RESID 8 (A): CB 17.750 17.750 18.258 -0.508 RESID 8 (A): H 8.715 8.715 8.764 -0.049 RESID 9 (R): N 118.910 118.910 117.906 1.004 RESID 9 (R): HA 4.081 4.081 4.007 0.074 RESID 9 (R): C 177.790 177.790 178.835 -1.045 RESID 9 (R): CA 58.700 58.700 58.930 -0.230 RESID 9 (R): CB 30.120 30.120 29.903 0.217 RESID 9 (R): H 7.618 7.618 7.627 -0.009 RESID 10 (L): N 120.830 120.830 120.318 0.512 RESID 10 (L): HA 4.233 4.233 3.955 0.278 RESID 10 (L): C 177.780 177.780 178.877 -1.097 RESID 10 (L): CA 57.680 57.680 57.837 -0.157 RESID 10 (L): CB 41.680 41.680 41.587 0.093 RESID 10 (L): H 7.752 7.752 7.678 0.074 RESID 11 (V): N 117.150 117.150 119.695 -2.545 RESID 11 (V): HA 3.425 3.425 3.582 -0.157 RESID 11 (V): C 177.830 177.830 177.937 -0.107 RESID 11 (V): CA 66.930 66.930 67.280 -0.350 RESID 11 (V): CB 31.520 31.520 31.410 0.111 RESID 11 (V): H 8.180 8.180 8.387 -0.207 RESID 12 (K): N 121.880 121.880 119.758 2.122 RESID 12 (K): HA 3.998 3.998 3.962 0.036 RESID 12 (K): C 176.790 176.790 178.991 -2.201 RESID 12 (K): CA 58.950 58.950 60.115 -1.165 RESID 12 (K): CB 32.120 32.120 32.014 0.106 RESID 12 (K): H 7.668 7.668 8.474 -0.806 RESID 13 (E): N 118.250 118.250 119.543 -1.293 RESID 13 (E): HA 4.085 4.085 3.935 0.150 RESID 13 (E): C 179.280 179.280 178.991 0.289 RESID 13 (E): CA 59.650 59.650 59.398 0.252 RESID 13 (E): CB 29.770 29.770 29.556 0.214 RESID 13 (E): H 8.149 8.149 8.047 0.102 RESID 14 (V): N 117.450 117.450 120.010 -2.560 RESID 14 (V): HA 4.007 4.007 3.374 0.633 RESID 14 (V): C 178.350 178.350 177.693 0.657 RESID 14 (V): CA 66.220 66.220 66.348 -0.128 RESID 14 (V): CB 31.250 31.250 31.555 -0.305 RESID 14 (V): H 7.974 7.974 8.244 -0.270 RESID 15 (T): N 113.780 113.780 116.200 -2.420 RESID 15 (T): HA 3.771 3.771 3.637 0.134 RESID 15 (T): C 178.190 178.190 176.329 1.861 RESID 15 (T): CA 66.990 66.990 67.013 -0.023 RESID 15 (T): CB 68.590 68.590 68.199 0.391 RESID 15 (T): H 8.569 8.569 8.066 0.503 RESID 16 (D): N 123.420 123.420 121.614 1.806 RESID 16 (D): HA 4.545 4.545 4.339 0.206 RESID 16 (D): C 178.450 178.450 178.007 0.443 RESID 16 (D): CA 57.410 57.410 57.171 0.239 RESID 16 (D): CB 39.880 39.880 39.875 0.005 RESID 16 (D): H 8.664 8.664 8.250 0.414 RESID 17 (E): N 120.180 120.180 118.141 2.039 RESID 17 (E): HA 4.089 4.089 4.075 0.014 RESID 17 (E): C 178.220 178.220 179.718 -1.498 RESID 17 (E): CA 59.050 59.050 58.904 0.145 RESID 17 (E): CB 28.850 28.850 29.422 -0.572 RESID 17 (E): H 7.705 7.705 7.480 0.225 RESID 18 (F): N 117.450 117.450 118.167 -0.717 RESID 18 (F): HA 4.396 4.396 4.495 -0.099 RESID 18 (F): C 177.130 177.130 177.973 -0.843 RESID 18 (F): CA 60.720 60.720 58.178 2.542 RESID 18 (F): CB 39.880 39.880 38.208 1.672 RESID 18 (F): H 7.911 7.911 7.456 0.455 RESID 19 (T): N 115.450 115.450 113.426 2.024 RESID 19 (T): HA 4.510 4.510 4.415 0.095 RESID 19 (T): C 175.160 175.160 175.015 0.145 RESID 19 (T): CA 63.880 63.880 63.228 0.652 RESID 19 (T): CB 69.450 69.450 67.954 1.496 RESID 19 (T): H 8.270 8.270 8.722 -0.452 RESID 20 (T): N 114.370 114.370 116.962 -2.592 RESID 20 (T): HA 4.262 4.262 4.079 0.183 RESID 20 (T): C 175.280 175.280 175.751 -0.471 RESID 20 (T): CA 63.850 63.850 64.835 -0.985 RESID 20 (T): CB 69.250 69.250 68.497 0.753 RESID 20 (T): H 7.974 7.974 7.446 0.528 RESID 21 (K): N 119.710 119.710 120.498 -0.788 RESID 21 (K): HA 4.291 4.291 4.249 0.042 RESID 21 (K): C 176.070 176.070 176.212 -0.142 RESID 21 (K): CA 57.180 57.180 56.785 0.395 RESID 21 (K): CB 32.830 32.830 31.501 1.329 RESID 21 (K): H 7.519 7.519 7.964 -0.445 RESID 22 (D): N 119.020 119.020 121.712 -2.692 RESID 22 (D): HA 4.730 4.730 4.628 0.102 RESID 22 (D): C 175.080 175.080 176.566 -1.486 RESID 22 (D): CA 53.770 53.770 53.467 0.303 RESID 22 (D): CB 39.990 39.990 39.237 0.753 RESID 22 (D): H 7.841 7.841 7.652 0.189 RESID 23 (Q): N 120.720 120.720 117.866 2.854 RESID 23 (Q): HA 4.425 4.425 4.120 0.305 RESID 23 (Q): C 175.860 175.860 176.460 -0.600 RESID 23 (Q): CA 57.530 57.530 58.073 -0.543 RESID 23 (Q): CB 29.050 29.050 28.885 0.165 RESID 23 (Q): H 8.313 8.313 8.470 -0.157 RESID 24 (D): N 119.150 119.150 114.618 4.532 RESID 24 (D): HA 4.655 4.655 4.668 -0.013 RESID 24 (D): C 174.840 174.840 174.634 0.206 RESID 24 (D): CA 54.560 54.560 53.837 0.723 RESID 24 (D): CB 41.290 41.290 41.856 -0.566 RESID 24 (D): H 8.313 8.313 8.208 0.105 RESID 25 (L): N 121.240 121.240 120.688 0.552 RESID 25 (L): HA 4.602 4.602 4.233 0.369 RESID 25 (L): C 176.550 176.550 176.927 -0.377 RESID 25 (L): CA 55.060 55.060 55.510 -0.450 RESID 25 (L): CB 43.520 43.520 42.872 0.648 RESID 25 (L): H 7.572 7.572 7.714 -0.142 RESID 26 (R): N 123.560 123.560 119.813 3.747 RESID 26 (R): HA 4.787 4.787 4.673 0.114 RESID 26 (R): C 174.040 174.040 174.350 -0.310 RESID 26 (R): CA 54.010 54.010 55.051 -1.042 RESID 26 (R): CB 33.170 33.170 33.268 -0.098 RESID 26 (R): H 8.385 8.385 8.360 0.025 RESID 27 (W): N 121.230 121.230 125.921 -4.691 RESID 27 (W): HA 4.608 4.608 4.960 -0.352 RESID 27 (W): C 176.280 176.280 176.550 -0.270 RESID 27 (W): CA 56.110 56.110 56.984 -0.874 RESID 27 (W): CB 30.350 30.350 29.681 0.669 RESID 27 (W): H 8.824 8.824 8.840 -0.016 RESID 28 (Q): N 122.270 122.270 124.744 -2.474 RESID 28 (Q): HA 4.163 4.163 4.643 -0.480 RESID 28 (Q): C 176.280 176.280 176.894 -0.614 RESID 28 (Q): CA 56.850 56.850 54.699 2.151 RESID 28 (Q): CB 32.830 32.830 29.213 3.617 RESID 28 (Q): H 8.427 8.427 8.206 0.221 RESID 29 (S): HA 4.276 4.276 4.200 0.076 RESID 29 (S): CA 63.180 63.180 61.882 1.298 RESID 29 (S): CB 62.930 62.930 62.936 -0.006 RESID 30 (M): HA 4.430 4.430 4.268 0.162 RESID 30 (M): C 178.450 178.450 177.922 0.528 RESID 30 (M): CA 57.760 57.760 57.445 0.315 RESID 30 (M): CB 32.120 32.120 31.340 0.780 RESID 31 (A): N 122.750 122.750 122.599 0.151 RESID 31 (A): HA 4.015 4.015 3.858 0.157 RESID 31 (A): C 178.090 178.090 179.742 -1.652 RESID 31 (A): CA 55.430 55.430 55.320 0.110 RESID 31 (A): CB 18.590 18.590 17.609 0.981 RESID 31 (A): H 7.619 7.619 7.611 0.008 RESID 32 (I): N 117.950 117.950 117.770 0.180 RESID 32 (I): HA 3.691 3.691 3.786 -0.095 RESID 32 (I): C 178.410 178.410 177.847 0.563 RESID 32 (I): CA 63.290 63.290 64.836 -1.546 RESID 32 (I): CB 36.120 36.120 37.870 -1.750 RESID 32 (I): H 7.503 7.503 7.249 0.254 RESID 33 (M): N 118.790 118.790 118.800 -0.010 RESID 33 (M): HA 4.269 4.269 4.142 0.127 RESID 33 (M): C 177.970 177.970 178.575 -0.605 RESID 33 (M): CA 57.670 57.670 57.345 0.325 RESID 33 (M): CB 32.040 32.040 31.026 1.014 RESID 33 (M): H 8.034 8.034 7.762 0.272 RESID 34 (A): N 122.470 122.470 122.395 0.075 RESID 34 (A): HA 3.944 3.944 4.075 -0.131 RESID 34 (A): C 179.680 179.680 179.449 0.231 RESID 34 (A): CA 55.290 55.290 55.591 -0.301 RESID 34 (A): CB 17.050 17.050 18.028 -0.978 RESID 34 (A): H 8.007 8.007 8.559 -0.552 RESID 35 (L): N 118.310 118.310 118.605 -0.295 RESID 35 (L): HA 3.945 3.945 4.008 -0.063 RESID 35 (L): C 179.630 179.630 179.222 0.408 RESID 35 (L): CA 57.880 57.880 57.854 0.026 RESID 35 (L): CB 42.710 42.710 41.580 1.130 RESID 35 (L): H 8.003 8.003 7.337 0.666 RESID 36 (Q): N 122.480 122.480 118.188 4.292 RESID 36 (Q): HA 3.718 3.718 4.036 -0.318 RESID 36 (Q): C 177.850 177.850 178.973 -1.123 RESID 36 (Q): CA 60.150 60.150 58.806 1.344 RESID 36 (Q): CB 28.150 28.150 28.050 0.100 RESID 36 (Q): H 8.532 8.532 8.028 0.504 RESID 37 (E): N 120.790 120.790 119.624 1.166 RESID 37 (E): HA 4.043 4.043 4.109 -0.066 RESID 37 (E): C 179.190 179.190 178.873 0.317 RESID 37 (E): CA 59.650 59.650 58.891 0.759 RESID 37 (E): CB 28.120 28.120 29.292 -1.172 RESID 37 (E): H 8.562 8.562 8.431 0.131 RESID 38 (A): N 121.430 121.430 122.992 -1.562 RESID 38 (A): HA 4.228 4.228 3.918 0.310 RESID 38 (A): C 179.740 179.740 179.624 0.116 RESID 38 (A): CA 54.550 54.550 55.582 -1.032 RESID 38 (A): CB 19.050 19.050 18.236 0.814 RESID 38 (A): H 8.626 8.626 8.583 0.043 RESID 39 (S): N 115.350 115.350 114.262 1.088 RESID 39 (S): HA 4.159 4.159 4.254 -0.095 RESID 39 (S): C 174.490 174.490 176.963 -2.473 RESID 39 (S): CA 62.550 62.550 61.419 1.131 RESID 39 (S): CB 64.580 64.580 63.106 1.474 RESID 39 (S): H 8.160 8.160 8.188 -0.028 RESID 40 (E): N 123.380 123.380 121.444 1.936 RESID 40 (E): HA 3.545 3.545 4.180 -0.635 RESID 40 (E): C 177.080 177.080 178.593 -1.513 RESID 40 (E): CA 59.890 59.890 58.959 0.931 RESID 40 (E): CB 28.150 28.150 28.868 -0.718 RESID 40 (E): H 7.632 7.632 8.095 -0.463 RESID 41 (A): N 120.090 120.090 122.702 -2.612 RESID 41 (A): HA 4.007 4.007 4.082 -0.075 RESID 41 (A): C 180.370 180.370 179.481 0.889 RESID 41 (A): CA 54.930 54.930 54.795 0.135 RESID 41 (A): CB 18.150 18.150 17.932 0.218 RESID 41 (A): H 7.860 7.860 8.401 -0.541 RESID 42 (Y): N 120.400 120.400 119.817 0.583 RESID 42 (Y): HA 3.970 3.970 4.096 -0.126 RESID 42 (Y): C 177.220 177.220 177.692 -0.472 RESID 42 (Y): CA 60.350 60.350 61.993 -1.643 RESID 42 (Y): CB 38.450 38.450 38.623 -0.173 RESID 42 (Y): H 8.266 8.266 7.905 0.361 RESID 43 (L): N 119.630 119.630 119.664 -0.034 RESID 43 (L): HA 3.812 3.812 3.889 -0.077 RESID 43 (L): C 177.790 177.790 178.616 -0.826 RESID 43 (L): CA 57.530 57.530 58.321 -0.791 RESID 43 (L): CB 41.990 41.990 42.055 -0.065 RESID 43 (L): H 8.080 8.080 7.779 0.301 RESID 44 (V): N 118.320 118.320 119.022 -0.702 RESID 44 (V): HA 3.450 3.450 3.504 -0.054 RESID 44 (V): C 177.960 177.960 178.010 -0.050 RESID 44 (V): CA 67.150 67.150 67.175 -0.025 RESID 44 (V): CB 31.250 31.250 31.357 -0.107 RESID 44 (V): H 8.415 8.415 8.633 -0.218 RESID 45 (G): N 106.020 106.020 107.692 -1.672 RESID 45 (G): C 176.070 176.070 176.025 0.045 RESID 45 (G): CA 47.410 47.410 47.193 0.217 RESID 45 (G): H 7.747 7.747 8.207 -0.460 RESID 46 (L): N 122.340 122.340 122.457 -0.117 RESID 46 (L): HA 4.002 4.002 4.063 -0.061 RESID 46 (L): C 179.520 179.520 177.933 1.587 RESID 46 (L): CA 57.410 57.410 57.218 0.192 RESID 46 (L): CB 42.350 42.350 41.996 0.353 RESID 46 (L): H 7.802 7.802 7.560 0.242 RESID 47 (L): N 118.450 118.450 119.264 -0.814 RESID 47 (L): HA 4.169 4.169 4.088 0.081 RESID 47 (L): C 178.210 178.210 179.150 -0.940 RESID 47 (L): CA 56.950 56.950 57.648 -0.698 RESID 47 (L): CB 41.850 41.850 41.906 -0.056 RESID 47 (L): H 8.082 8.082 8.382 -0.300 RESID 48 (E): N 116.980 116.980 116.871 0.109 RESID 48 (E): HA 4.142 4.142 3.872 0.270 RESID 48 (E): C 177.120 177.120 177.596 -0.476 RESID 48 (E): CA 57.450 57.450 58.618 -1.168 RESID 48 (E): CB 30.010 30.010 29.576 0.434 RESID 48 (E): H 7.870 7.870 8.432 -0.562 RESID 49 (H): N 114.660 114.660 113.766 0.894 RESID 49 (H): HA 4.878 4.878 4.907 -0.029 RESID 49 (H): C 174.070 174.070 174.546 -0.476 RESID 49 (H): CA 55.760 55.760 54.722 1.038 RESID 49 (H): CB 29.880 29.880 29.995 -0.115 RESID 49 (H): H 7.833 7.833 7.704 0.129 RESID 50 (T): N 113.050 113.050 118.396 -5.346 RESID 50 (T): HA 4.571 4.571 4.031 0.540 RESID 50 (T): C 173.390 173.390 174.639 -1.249 RESID 50 (T): CA 61.880 61.880 64.093 -2.212 RESID 50 (T): CB 70.350 70.350 67.743 2.607 RESID 50 (T): H 7.871 7.871 7.193 0.678 RESID 51 (N): N 119.760 119.760 122.176 -2.416 RESID 51 (N): HA 4.868 4.868 4.343 0.525 RESID 51 (N): C 175.440 175.440 176.073 -0.633 RESID 51 (N): CA 52.870 52.870 53.404 -0.534 RESID 51 (N): CB 38.470 38.470 38.216 0.254 RESID 51 (N): H 8.477 8.477 8.578 -0.101 RESID 52 (L): N 121.360 121.360 115.279 6.081 RESID 52 (L): HA 4.144 4.144 4.310 -0.166 RESID 52 (L): C 177.440 177.440 177.458 -0.018 RESID 52 (L): CA 56.880 56.880 56.761 0.119 RESID 52 (L): CB 42.240 42.240 41.664 0.576 RESID 52 (L): H 8.089 8.089 7.750 0.339 RESID 53 (L): N 119.350 119.350 120.585 -1.235 RESID 53 (L): HA 4.255 4.255 3.986 0.269 RESID 53 (L): C 177.360 177.360 178.114 -0.754 RESID 53 (L): CA 56.010 56.010 56.734 -0.724 RESID 53 (L): CB 41.770 41.770 40.509 1.261 RESID 53 (L): H 8.165 8.165 7.782 0.383 RESID 54 (A): N 122.310 122.310 121.157 1.153 RESID 54 (A): HA 4.222 4.222 4.105 0.117 RESID 54 (A): C 177.620 177.620 179.102 -1.482 RESID 54 (A): CA 53.250 53.250 54.038 -0.788 RESID 54 (A): CB 18.820 18.820 18.451 0.369 RESID 54 (A): H 7.969 7.969 7.666 0.303 RESID 55 (L): N 117.930 117.930 117.664 0.266 RESID 55 (L): HA 4.233 4.233 4.115 0.118 RESID 55 (L): C 176.740 176.740 178.093 -1.353 RESID 55 (L): CA 55.420 55.420 57.136 -1.716 RESID 55 (L): CB 42.350 42.350 42.540 -0.190 RESID 55 (L): H 7.696 7.696 7.718 -0.022 RESID 56 (H): N 117.120 117.120 108.766 8.354 RESID 56 (H): HA 4.665 4.665 4.611 0.054 RESID 56 (H): C 174.150 174.150 173.922 0.228 RESID 56 (H): CA 55.420 55.420 55.460 -0.040 RESID 56 (H): CB 29.250 29.250 29.228 0.022 RESID 56 (H): H 8.196 8.196 7.591 0.605 RESID 57 (L): N 120.690 120.690 122.506 -1.816 RESID 57 (L): HA 4.414 4.414 4.467 -0.053 RESID 57 (L): C 175.760 175.760 175.733 0.027 RESID 57 (L): CA 55.410 55.410 54.175 1.235 RESID 57 (L): CB 42.470 42.470 43.904 -1.435 RESID 57 (L): H 7.989 7.989 8.120 -0.131 RESID 58 (V): N 119.740 119.740 121.559 -1.819 RESID 58 (V): HA 4.485 4.485 4.465 0.020 RESID 58 (V): C 173.880 173.880 174.344 -0.464 RESID 58 (V): CA 59.520 59.520 58.860 0.660 RESID 58 (V): CB 32.710 32.710 32.578 0.132 RESID 58 (V): H 7.848 7.848 8.175 -0.327 RESID 59 (P): HA 4.449 4.449 4.439 0.010 RESID 59 (P): C 174.250 174.250 175.645 -1.395 RESID 59 (P): CA 63.200 63.200 63.546 -0.346 RESID 59 (P): CB 32.120 32.120 32.169 -0.049 RESID 60 (R): N 121.450 121.450 125.546 -4.096 RESID 60 (R): HA 4.335 4.335 4.302 0.033 RESID 60 (R): C 176.620 176.620 178.008 -1.388 RESID 60 (R): CA 56.460 56.460 56.908 -0.448 RESID 60 (R): CB 30.720 30.720 31.224 -0.503 RESID 60 (R): H 8.397 8.397 8.617 -0.220 RESID 61 (G): N 110.770 110.770 108.724 2.046 RESID 61 (G): C 174.090 174.090 175.006 -0.916 RESID 61 (G): CA 45.650 45.650 46.884 -1.234 RESID 61 (G): H 8.541 8.541 8.675 -0.134 RESID 62 (S): N 115.890 115.890 115.095 0.795 RESID 62 (S): HA 4.470 4.470 4.243 0.227 RESID 62 (S): C 174.270 174.270 175.625 -1.355 RESID 62 (S): CA 58.750 58.750 60.779 -2.030 RESID 62 (S): CB 64.100 64.100 63.199 0.901 RESID 62 (S): H 8.145 8.145 7.982 0.163 RESID 63 (K): N 122.680 122.680 120.125 2.555 RESID 63 (K): HA 4.372 4.372 4.054 0.318 RESID 63 (K): C 175.950 175.950 177.008 -1.058 RESID 63 (K): CA 56.120 56.120 57.785 -1.665 RESID 63 (K): CB 32.830 32.830 32.510 0.321 RESID 63 (K): H 8.336 8.336 7.867 0.469 RESID 64 (R): N 120.930 120.930 118.275 2.655 RESID 64 (R): HA 4.395 4.395 4.190 0.205 RESID 64 (R): C 175.550 175.550 176.583 -1.033 RESID 64 (R): CA 56.350 56.350 56.276 0.073 RESID 64 (R): CB 30.950 30.950 30.737 0.213 RESID 64 (R): H 8.187 8.187 7.523 0.664 RESID 65 (I): N 121.120 121.120 124.672 -3.552 RESID 65 (I): HA 4.255 4.255 4.125 0.130 RESID 65 (I): C 175.880 175.880 176.629 -0.749 RESID 65 (I): CA 61.170 61.170 61.352 -0.182 RESID 65 (I): CB 38.820 38.820 36.881 1.939 RESID 65 (I): H 8.165 8.165 8.604 -0.439 RESID 66 (S): N 120.720 120.720 122.263 -1.543 RESID 66 (S): HA 4.511 4.511 4.306 0.205 RESID 66 (S): C 174.490 174.490 175.041 -0.551 RESID 66 (S): CA 58.580 58.580 59.749 -1.169 RESID 66 (S): CB 64.110 64.110 63.875 0.235 RESID 66 (S): H 8.346 8.346 8.452 -0.106 RESID 67 (G): N 110.050 110.050 108.892 1.158 RESID 67 (G): C 175.840 175.840 172.419 3.421 RESID 67 (G): CA 45.480 45.480 44.432 1.048 RESID 67 (G): H 8.275 8.275 7.896 0.379 RESID 68 (L): N 120.990 120.990 122.803 -1.813 RESID 68 (L): HA 4.492 4.492 4.448 0.044 RESID 68 (L): C 177.450 177.450 178.628 -1.178 RESID 68 (L): CA 55.410 55.410 54.810 0.600 RESID 68 (L): CB 42.710 42.710 42.534 0.176 RESID 68 (L): H 8.057 8.057 8.257 -0.200 RESID 70 (Y): HA 4.039 4.039 4.240 -0.201 RESID 70 (Y): CA 61.650 61.650 61.940 -0.290 RESID 70 (Y): CB 38.250 38.250 37.166 1.084 RESID 71 (E): N 117.580 117.580 119.576 -1.996 RESID 71 (E): HA 4.173 4.173 4.077 0.096 RESID 71 (E): CA 60.120 60.120 59.801 0.319 RESID 71 (E): CB 29.080 29.080 28.813 0.267 RESID 71 (E): H 8.999 8.999 8.814 0.185 RESID 72 (E): N 119.620 119.620 119.930 -0.310 RESID 72 (E): HA 4.165 4.165 4.071 0.094 RESID 72 (E): C 178.090 178.090 179.460 -1.370 RESID 72 (E): CA 58.350 58.350 59.425 -1.075 RESID 72 (E): CB 29.880 29.880 29.739 0.141 RESID 72 (E): H 7.760 7.760 7.873 -0.113 RESID 73 (V): N 117.510 117.510 119.877 -2.367 RESID 73 (V): HA 3.757 3.757 3.698 0.059 RESID 73 (V): C 176.620 176.620 178.365 -1.745 RESID 73 (V): CA 65.450 65.450 66.666 -1.216 RESID 73 (V): CB 31.540 31.540 31.681 -0.141 RESID 73 (V): H 7.869 7.869 8.386 -0.517 RESID 74 (R): N 120.440 120.440 119.630 0.810 RESID 74 (R): HA 3.649 3.649 4.013 -0.364 RESID 74 (R): C 176.860 176.860 178.572 -1.712 RESID 74 (R): CA 59.950 59.950 59.897 0.053 RESID 74 (R): CB 30.070 30.070 30.071 -0.001 RESID 74 (R): H 8.335 8.335 8.535 -0.200 RESID 75 (A): N 119.490 119.490 122.085 -2.595 RESID 75 (A): HA 4.157 4.157 4.123 0.034 RESID 75 (A): C 180.380 180.380 179.682 0.698 RESID 75 (A): CA 55.540 55.540 55.134 0.406 RESID 75 (A): CB 18.320 18.320 18.407 -0.087 RESID 75 (A): H 7.725 7.725 8.608 -0.883 RESID 76 (V): N 116.910 116.910 119.463 -2.553 RESID 76 (V): HA 4.125 4.125 3.762 0.363 RESID 76 (V): C 178.340 178.340 177.878 0.462 RESID 76 (V): CA 64.950 64.950 66.538 -1.588 RESID 76 (V): CB 31.820 31.820 31.673 0.147 RESID 76 (V): H 7.814 7.814 8.132 -0.318 RESID 77 (L): N 121.020 121.020 120.219 0.801 RESID 77 (L): HA 4.425 4.425 3.922 0.503 RESID 77 (L): C 177.930 177.930 178.622 -0.692 RESID 77 (L): CA 57.250 57.250 58.292 -1.042 RESID 77 (L): CB 43.010 43.010 41.298 1.712 RESID 77 (L): H 8.389 8.389 8.140 0.249 RESID 78 (K): N 120.530 120.530 120.425 0.105 RESID 78 (K): HA 3.907 3.907 4.064 -0.157 RESID 78 (K): C 177.320 177.320 178.495 -1.175 RESID 78 (K): CA 61.350 61.350 60.626 0.724 RESID 78 (K): CB 32.450 32.450 32.170 0.280 RESID 78 (K): H 8.757 8.757 8.611 0.146 RESID 79 (S): N 113.040 113.040 115.068 -2.028 RESID 79 (S): HA 4.270 4.270 4.153 0.117 RESID 79 (S): C 177.320 177.320 176.315 1.005 RESID 79 (S): CA 62.250 62.250 61.918 0.332 RESID 79 (S): CB 63.050 63.050 63.067 -0.017 RESID 79 (S): H 8.055 8.055 7.959 0.096 RESID 80 (F): N 123.520 123.520 123.133 0.387 RESID 80 (F): HA 4.255 4.255 4.174 0.081 RESID 80 (F): C 176.480 176.480 176.940 -0.460 RESID 80 (F): CA 60.650 60.650 61.279 -0.629 RESID 80 (F): CB 39.450 39.450 38.945 0.505 RESID 80 (F): H 7.734 7.734 8.065 -0.331 RESID 81 (L): N 119.370 119.370 119.470 -0.100 RESID 81 (L): HA 3.558 3.558 3.438 0.120 RESID 81 (L): C 178.280 178.280 179.182 -0.902 RESID 81 (L): CA 57.650 57.650 58.250 -0.600 RESID 81 (L): CB 42.750 42.750 41.603 1.147 RESID 81 (L): H 8.693 8.693 9.002 -0.309 RESID 82 (E): N 118.350 118.350 119.168 -0.818 RESID 82 (E): HA 3.785 3.785 3.943 -0.158 RESID 82 (E): C 177.870 177.870 179.389 -1.519 RESID 82 (E): CA 60.550 60.550 59.608 0.942 RESID 82 (E): CB 29.280 29.280 29.126 0.154 RESID 82 (E): H 8.869 8.869 8.795 0.074 RESID 83 (S): N 113.610 113.610 115.943 -2.333 RESID 83 (S): HA 4.165 4.165 4.133 0.032 RESID 83 (S): C 177.830 177.830 176.608 1.222 RESID 83 (S): CA 61.150 61.150 62.046 -0.896 RESID 83 (S): CB 62.750 62.750 63.102 -0.352 RESID 83 (S): H 7.474 7.474 8.382 -0.908 RESID 84 (V): N 121.040 121.040 122.789 -1.749 RESID 84 (V): HA 3.660 3.660 3.589 0.071 RESID 84 (V): C 179.270 179.270 177.646 1.624 RESID 84 (V): CA 65.750 65.750 66.717 -0.967 RESID 84 (V): CB 32.030 32.030 31.114 0.916 RESID 84 (V): H 7.668 7.668 7.975 -0.307 RESID 85 (I): N 123.350 123.350 120.323 3.027 RESID 85 (I): HA 3.537 3.537 3.676 -0.139 RESID 85 (I): C 176.550 176.550 178.545 -1.995 RESID 85 (I): CA 66.710 66.710 65.268 1.442 RESID 85 (I): CB 36.210 36.210 37.552 -1.342 RESID 85 (I): H 9.086 9.086 7.940 1.146 RESID 86 (R): N 120.150 120.150 119.420 0.730 RESID 86 (R): HA 3.802 3.802 3.948 -0.146 RESID 86 (R): C 178.920 178.920 178.977 -0.057 RESID 86 (R): CA 59.980 59.980 60.167 -0.187 RESID 86 (R): CB 29.650 29.650 29.927 -0.277 RESID 86 (R): H 8.125 8.125 7.684 0.441 RESID 87 (D): N 118.810 118.810 119.470 -0.660 RESID 87 (D): HA 4.537 4.537 4.576 -0.039 RESID 87 (D): C 178.050 178.050 178.473 -0.423 RESID 87 (D): CA 57.140 57.140 56.805 0.335 RESID 87 (D): CB 40.520 40.520 40.477 0.043 RESID 87 (D): H 7.668 7.668 8.319 -0.651 RESID 88 (S): N 119.350 119.350 116.450 2.900 RESID 88 (S): HA 4.166 4.166 4.861 -0.695 RESID 88 (S): C 175.350 175.350 176.694 -1.344 RESID 88 (S): CA 57.170 57.170 61.434 -4.264 RESID 88 (S): CB 64.050 64.050 63.590 0.460 RESID 88 (S): H 8.506 8.506 8.146 0.360 RESID 89 (V): N 121.240 121.240 123.754 -2.514 RESID 89 (V): HA 3.611 3.611 3.832 -0.221 RESID 89 (V): C 177.440 177.440 178.404 -0.964 RESID 89 (V): CA 65.990 65.990 66.572 -0.582 RESID 89 (V): CB 31.240 31.240 31.707 -0.467 RESID 89 (V): H 8.505 8.505 8.785 -0.280 RESID 90 (T): N 117.040 117.040 117.009 0.031 RESID 90 (T): HA 4.013 4.013 3.988 0.025 RESID 90 (T): C 177.410 177.410 176.705 0.705 RESID 90 (T): CA 66.550 66.550 67.120 -0.570 RESID 90 (T): CB 68.220 68.220 68.749 -0.529 RESID 90 (T): H 8.016 8.016 7.688 0.328 RESID 91 (Y): N 122.770 122.770 120.193 2.577 RESID 91 (Y): HA 4.162 4.162 4.387 -0.225 RESID 91 (Y): C 178.180 178.180 178.464 -0.284 RESID 91 (Y): CA 62.470 62.470 61.175 1.294 RESID 91 (Y): CB 38.030 38.030 38.047 -0.017 RESID 91 (Y): H 7.822 7.822 7.960 -0.138 RESID 92 (T): N 119.350 119.350 113.624 5.726 RESID 92 (T): HA 3.678 3.678 3.985 -0.307 RESID 92 (T): C 175.880 175.880 177.106 -1.226 RESID 92 (T): CA 67.390 67.390 66.610 0.780 RESID 92 (T): CB 69.190 69.190 68.441 0.749 RESID 92 (T): H 8.160 8.160 8.799 -0.639 RESID 93 (E): N 118.840 118.840 122.592 -3.752 RESID 93 (E): HA 4.238 4.238 4.022 0.216 RESID 93 (E): C 181.340 181.340 179.353 1.987 RESID 93 (E): CA 58.290 58.290 59.322 -1.032 RESID 93 (E): CB 28.890 28.890 29.245 -0.355 RESID 93 (E): H 8.514 8.514 8.868 -0.354 RESID 94 (H): N 120.870 120.870 120.241 0.629 RESID 94 (H): HA 4.465 4.465 4.378 0.087 RESID 94 (H): C 175.390 175.390 175.744 -0.354 RESID 94 (H): CA 58.250 58.250 59.014 -0.764 RESID 94 (H): CB 28.110 28.110 30.096 -1.986 RESID 94 (H): H 8.531 8.531 8.192 0.339 RESID 95 (A): N 121.010 121.010 119.468 1.542 RESID 95 (A): HA 4.335 4.335 4.487 -0.152 RESID 95 (A): C 175.380 175.380 175.785 -0.405 RESID 95 (A): CA 51.750 51.750 51.475 0.275 RESID 95 (A): CB 18.710 18.710 19.351 -0.641 RESID 95 (A): H 7.525 7.525 7.661 -0.136 RESID 96 (K): N 115.990 115.990 114.457 1.533 RESID 96 (K): HA 3.955 3.955 3.819 0.136 RESID 96 (K): C 175.020 175.020 175.996 -0.976 RESID 96 (K): CA 56.590 56.590 57.438 -0.848 RESID 96 (K): CB 28.650 28.650 29.042 -0.392 RESID 96 (K): H 8.232 8.232 8.083 0.149 RESID 97 (R): N 116.850 116.850 120.125 -3.275 RESID 97 (R): HA 4.651 4.651 4.329 0.322 RESID 97 (R): C 175.250 175.250 174.732 0.518 RESID 97 (R): CA 55.010 55.010 55.545 -0.535 RESID 97 (R): CB 35.170 35.170 32.718 2.452 RESID 97 (R): H 7.685 7.685 8.396 -0.711 RESID 98 (K): N 115.990 115.990 120.204 -4.214 RESID 98 (K): HA 4.409 4.409 4.589 -0.180 RESID 98 (K): C 174.320 174.320 174.465 -0.145 RESID 98 (K): CA 54.500 54.500 55.757 -1.256 RESID 98 (K): CB 33.590 33.590 32.160 1.430 RESID 98 (K): H 8.232 8.232 8.376 -0.144 RESID 99 (T): N 114.310 114.310 114.256 0.054 RESID 99 (T): HA 4.769 4.769 4.789 -0.020 RESID 99 (T): C 172.170 172.170 173.247 -1.077 RESID 99 (T): CA 60.510 60.510 61.907 -1.397 RESID 99 (T): CB 70.180 70.180 72.463 -2.283 RESID 99 (T): H 6.768 6.768 7.742 -0.974 RESID 100 (V): N 128.820 128.820 126.141 2.679 RESID 100 (V): HA 3.987 3.987 4.168 -0.181 RESID 100 (V): C 175.690 175.690 174.554 1.136 RESID 100 (V): CA 61.950 61.950 61.210 0.740 RESID 100 (V): CB 32.290 32.290 32.142 0.149 RESID 100 (V): H 8.690 8.690 9.040 -0.350 RESID 101 (T): N 118.310 118.310 116.068 2.242 RESID 101 (T): HA 4.798 4.798 5.046 -0.248 RESID 101 (T): C 176.460 176.460 175.517 0.943 RESID 101 (T): CA 59.990 59.990 59.195 0.795 RESID 101 (T): CB 72.550 72.550 71.707 0.843 RESID 101 (T): H 9.263 9.263 7.936 1.327 RESID 102 (S): N 115.810 115.810 119.973 -4.163 RESID 102 (S): HA 3.913 3.913 4.189 -0.276 RESID 102 (S): C 175.210 175.210 175.834 -0.624 RESID 102 (S): CA 61.850 61.850 61.269 0.581 RESID 102 (S): CB 61.850 61.850 62.607 -0.757 RESID 102 (S): H 9.148 9.148 8.863 0.285 RESID 103 (L): N 121.540 121.540 122.938 -1.398 RESID 103 (L): HA 3.965 3.965 4.090 -0.125 RESID 103 (L): C 177.780 177.780 177.882 -0.102 RESID 103 (L): CA 57.630 57.630 56.887 0.743 RESID 103 (L): CB 41.430 41.430 40.773 0.657 RESID 103 (L): H 7.389 7.389 7.448 -0.059 RESID 104 (D): N 120.260 120.260 118.843 1.417 RESID 104 (D): HA 4.240 4.240 4.055 0.185 RESID 104 (D): C 177.230 177.230 178.638 -1.408 RESID 104 (D): CA 58.140 58.140 57.023 1.117 RESID 104 (D): CB 41.050 41.050 40.748 0.302 RESID 104 (D): H 7.240 7.240 7.746 -0.506 RESID 105 (V): N 118.230 118.230 120.278 -2.048 RESID 105 (V): HA 4.025 4.025 3.705 0.320 RESID 105 (V): C 177.550 177.550 177.825 -0.275 RESID 105 (V): CA 65.270 65.270 66.524 -1.254 RESID 105 (V): CB 31.570 31.570 31.570 -0.000 RESID 105 (V): H 7.150 7.150 7.618 -0.468 RESID 106 (V): N 120.450 120.450 120.640 -0.190 RESID 106 (V): HA 3.512 3.512 3.700 -0.188 RESID 106 (V): C 178.520 178.520 178.222 0.298 RESID 106 (V): CA 67.440 67.440 66.974 0.466 RESID 106 (V): CB 31.770 31.770 31.569 0.201 RESID 106 (V): H 8.380 8.380 7.998 0.382 RESID 107 (Y): N 120.160 120.160 119.493 0.667 RESID 107 (Y): HA 4.113 4.113 4.052 0.061 RESID 107 (Y): C 177.950 177.950 177.799 0.151 RESID 107 (Y): CA 60.150 60.150 60.132 0.018 RESID 107 (Y): CB 36.210 36.210 36.778 -0.568 RESID 107 (Y): H 8.246 8.246 8.267 -0.021 RESID 108 (A): N 123.660 123.660 122.180 1.480 RESID 108 (A): HA 4.018 4.018 4.165 -0.147 RESID 108 (A): C 180.350 180.350 179.941 0.409 RESID 108 (A): CA 55.670 55.670 55.131 0.539 RESID 108 (A): CB 20.650 20.650 18.437 2.213 RESID 108 (A): H 7.912 7.912 8.417 -0.505 RESID 109 (L): N 119.820 119.820 118.829 0.991 RESID 109 (L): HA 3.887 3.887 4.087 -0.200 RESID 109 (L): C 179.290 179.290 178.938 0.352 RESID 109 (L): CA 57.870 57.870 57.446 0.424 RESID 109 (L): CB 41.430 41.430 41.964 -0.534 RESID 109 (L): H 8.727 8.727 8.467 0.260 RESID 110 (K): N 120.420 120.420 120.021 0.399 RESID 110 (K): HA 4.158 4.158 4.294 -0.136 RESID 110 (K): C 179.470 179.470 179.730 -0.260 RESID 110 (K): CA 58.850 58.850 59.340 -0.490 RESID 110 (K): CB 32.050 32.050 32.447 -0.397 RESID 110 (K): H 8.180 8.180 8.295 -0.115 RESID 111 (R): N 119.820 119.820 117.123 2.697 RESID 111 (R): HA 4.142 4.142 4.202 -0.060 RESID 111 (R): C 177.240 177.240 178.285 -1.045 RESID 111 (R): CA 58.150 58.150 58.128 0.022 RESID 111 (R): CB 29.810 29.810 29.620 0.190 RESID 111 (R): H 7.765 7.765 7.912 -0.147 RESID 112 (Q): N 116.120 116.120 118.847 -2.727 RESID 112 (Q): HA 4.435 4.435 4.283 0.152 RESID 112 (Q): C 176.060 176.060 176.224 -0.164 RESID 112 (Q): CA 55.550 55.550 56.178 -0.628 RESID 112 (Q): CB 28.760 28.760 29.108 -0.347 RESID 112 (Q): H 7.856 7.856 7.661 0.195 RESID 113 (G): N 108.070 108.070 107.186 0.884 RESID 113 (G): C 174.240 174.240 173.890 0.350 RESID 113 (G): CA 45.953 45.953 44.544 1.409 RESID 113 (G): H 8.048 8.048 7.665 0.383 RESID 114 (R): N 119.710 119.710 120.528 -0.818 RESID 114 (R): HA 4.565 4.565 4.675 -0.110 RESID 114 (R): C 175.490 175.490 176.649 -1.159 RESID 114 (R): CA 57.950 57.950 53.962 3.988 RESID 114 (R): CB 31.510 31.510 31.855 -0.345 RESID 114 (R): H 8.116 8.116 7.552 0.564 RESID 115 (T): N 114.890 114.890 112.616 2.274 RESID 115 (T): HA 4.262 4.262 3.731 0.531 RESID 115 (T): C 173.460 173.460 173.524 -0.064 RESID 115 (T): CA 61.820 61.820 63.202 -1.382 RESID 115 (T): CB 70.050 70.050 67.692 2.358 RESID 115 (T): H 8.143 8.143 8.512 -0.369 RESID 116 (L): N 124.070 124.070 119.685 4.385 RESID 116 (L): HA 4.425 4.425 4.231 0.194 RESID 116 (L): C 175.830 175.830 177.386 -1.556 RESID 116 (L): CA 54.760 54.760 55.331 -0.571 RESID 116 (L): CB 43.280 43.280 42.363 0.917 RESID 116 (L): H 8.143 8.143 7.506 0.637 RESID 117 (Y): N 121.630 121.630 122.059 -0.429 RESID 117 (Y): HA 4.550 4.550 4.601 -0.050 RESID 117 (Y): C 175.830 175.830 176.378 -0.548 RESID 117 (Y): CA 58.140 58.140 58.102 0.038 RESID 117 (Y): CB 38.850 38.850 39.176 -0.326 RESID 117 (Y): H 8.213 8.213 8.482 -0.269 RESID 118 (G): N 110.050 110.050 106.196 3.854 RESID 118 (G): C 173.660 173.660 174.664 -1.004 RESID 118 (G): CA 45.470 45.470 45.026 0.444 RESID 118 (G): H 8.275 8.275 7.990 0.285 RESID 119 (F): N 119.610 119.610 120.221 -0.611 RESID 119 (F): HA 4.612 4.612 4.276 0.336 RESID 119 (F): C 175.280 175.280 176.629 -1.349 RESID 119 (F): CA 58.060 58.060 58.949 -0.889 RESID 119 (F): CB 40.050 40.050 39.164 0.886 RESID 119 (F): H 8.033 8.033 7.917 0.116 RESID 120 (G): N 110.930 110.930 108.005 2.925 RESID 120 (G): C 173.050 173.050 173.851 -0.801 RESID 120 (G): CA 45.650 45.650 44.952 0.698 RESID 120 (G): H 8.334 8.334 8.100 0.234 N HA C CA CB H RESID 3 (S): 2.346 0.237 ----- -0.633 0.736 -0.265 RESID 4 (K): 0.742 0.417 ----- -2.467 1.525 0.316 RESID 7 (F): ----- -0.288 -0.380 2.524 1.634 ----- RESID 8 (A): -0.619 -0.174 -1.612 0.340 -0.508 -0.049 RESID 9 (R): 1.004 0.074 -1.045 -0.230 0.217 -0.009 RESID 10 (L): 0.512 0.278 -1.097 -0.157 0.093 0.074 RESID 11 (V): -2.545 -0.157 -0.107 -0.350 0.111 -0.207 RESID 12 (K): 2.122 0.036 -2.201 -1.165 0.106 -0.806 RESID 13 (E): -1.293 0.150 0.289 0.252 0.214 0.102 RESID 14 (V): -2.560 0.633 0.657 -0.128 -0.305 -0.270 RESID 15 (T): -2.420 0.134 1.861 -0.023 0.391 0.503 RESID 16 (D): 1.806 0.206 0.443 0.239 0.005 0.414 RESID 17 (E): 2.039 0.014 -1.498 0.145 -0.572 0.225 RESID 18 (F): -0.717 -0.099 -0.843 2.542 1.672 0.455 RESID 19 (T): 2.024 0.095 0.145 0.652 1.496 -0.452 RESID 20 (T): -2.592 0.183 -0.471 -0.985 0.753 0.528 RESID 21 (K): -0.788 0.042 -0.142 0.395 1.329 -0.445 RESID 22 (D): -2.692 0.102 -1.486 0.303 0.753 0.189 RESID 23 (Q): 2.854 0.305 -0.600 -0.543 0.165 -0.157 RESID 24 (D): 4.532 -0.013 0.206 0.723 -0.566 0.105 RESID 25 (L): 0.552 0.369 -0.377 -0.450 0.648 -0.142 RESID 26 (R): 3.747 0.114 -0.310 -1.042 -0.098 0.025 RESID 27 (W): -4.691 -0.352 -0.270 -0.874 0.669 -0.016 RESID 28 (Q): -2.474 -0.480 -0.614 2.151 3.617 0.221 RESID 29 (S): ----- 0.076 ----- 1.298 -0.006 ----- RESID 30 (M): ----- 0.162 0.528 0.315 0.780 ----- RESID 31 (A): 0.151 0.157 -1.652 0.110 0.981 0.008 RESID 32 (I): 0.180 -0.095 0.563 -1.546 -1.750 0.254 RESID 33 (M): -0.010 0.127 -0.605 0.325 1.014 0.272 RESID 34 (A): 0.075 -0.131 0.231 -0.301 -0.978 -0.552 RESID 35 (L): -0.295 -0.063 0.408 0.026 1.130 0.666 RESID 36 (Q): 4.292 -0.318 -1.123 1.344 0.100 0.504 RESID 37 (E): 1.166 -0.066 0.317 0.759 -1.172 0.131 RESID 38 (A): -1.562 0.310 0.116 -1.032 0.814 0.043 RESID 39 (S): 1.088 -0.095 -2.473 1.131 1.474 -0.028 RESID 40 (E): 1.936 -0.635 -1.513 0.931 -0.718 -0.463 RESID 41 (A): -2.612 -0.075 0.889 0.135 0.218 -0.541 RESID 42 (Y): 0.583 -0.126 -0.472 -1.643 -0.173 0.361 RESID 43 (L): -0.034 -0.077 -0.826 -0.791 -0.065 0.301 RESID 44 (V): -0.702 -0.054 -0.050 -0.025 -0.107 -0.218 RESID 45 (G): -1.672 ----- 0.045 0.217 ----- -0.460 RESID 46 (L): -0.117 -0.061 1.587 0.192 0.353 0.242 RESID 47 (L): -0.814 0.081 -0.940 -0.698 -0.056 -0.300 RESID 48 (E): 0.109 0.270 -0.476 -1.168 0.434 -0.562 RESID 49 (H): 0.894 -0.029 -0.476 1.038 -0.115 0.129 RESID 50 (T): -5.346 0.540 -1.249 -2.212 2.607 0.678 RESID 51 (N): -2.416 0.525 -0.633 -0.534 0.254 -0.101 RESID 52 (L): 6.081 -0.166 -0.018 0.119 0.576 0.339 RESID 53 (L): -1.235 0.269 -0.754 -0.724 1.261 0.383 RESID 54 (A): 1.153 0.117 -1.482 -0.788 0.369 0.303 RESID 55 (L): 0.266 0.118 -1.353 -1.716 -0.190 -0.022 RESID 56 (H): 8.354 0.054 0.228 -0.040 0.022 0.605 RESID 57 (L): -1.816 -0.053 0.027 1.235 -1.435 -0.131 RESID 58 (V): -1.819 0.020 -0.464 0.660 0.132 -0.327 RESID 59 (P): ----- 0.010 -1.395 -0.346 -0.049 ----- RESID 60 (R): -4.096 0.033 -1.388 -0.448 -0.503 -0.220 RESID 61 (G): 2.046 ----- -0.916 -1.234 ----- -0.134 RESID 62 (S): 0.795 0.227 -1.355 -2.030 0.901 0.163 RESID 63 (K): 2.555 0.318 -1.058 -1.665 0.321 0.469 RESID 64 (R): 2.655 0.205 -1.033 0.073 0.213 0.664 RESID 65 (I): -3.552 0.130 -0.749 -0.182 1.939 -0.439 RESID 66 (S): -1.543 0.205 -0.551 -1.169 0.235 -0.106 RESID 67 (G): 1.158 ----- 3.421 1.048 ----- 0.379 RESID 68 (L): -1.813 0.044 -1.178 0.600 0.176 -0.200 RESID 70 (Y): ----- -0.201 ----- -0.290 1.084 ----- RESID 71 (E): -1.996 0.096 ----- 0.319 0.267 0.185 RESID 72 (E): -0.310 0.094 -1.370 -1.075 0.141 -0.113 RESID 73 (V): -2.367 0.059 -1.745 -1.216 -0.141 -0.517 RESID 74 (R): 0.810 -0.364 -1.712 0.053 -0.001 -0.200 RESID 75 (A): -2.595 0.034 0.698 0.406 -0.087 -0.883 RESID 76 (V): -2.553 0.363 0.462 -1.588 0.147 -0.318 RESID 77 (L): 0.801 0.503 -0.692 -1.042 1.712 0.249 RESID 78 (K): 0.105 -0.157 -1.175 0.724 0.280 0.146 RESID 79 (S): -2.028 0.117 1.005 0.332 -0.017 0.096 RESID 80 (F): 0.387 0.081 -0.460 -0.629 0.505 -0.331 RESID 81 (L): -0.100 0.120 -0.902 -0.600 1.147 -0.309 RESID 82 (E): -0.818 -0.158 -1.519 0.942 0.154 0.074 RESID 83 (S): -2.333 0.032 1.222 -0.896 -0.352 -0.908 RESID 84 (V): -1.749 0.071 1.624 -0.967 0.916 -0.307 RESID 85 (I): 3.027 -0.139 -1.995 1.442 -1.342 1.146 RESID 86 (R): 0.730 -0.146 -0.057 -0.187 -0.277 0.441 RESID 87 (D): -0.660 -0.039 -0.423 0.335 0.043 -0.651 RESID 88 (S): 2.900 -0.695 -1.344 -4.264 0.460 0.360 RESID 89 (V): -2.514 -0.221 -0.964 -0.582 -0.467 -0.280 RESID 90 (T): 0.031 0.025 0.705 -0.570 -0.529 0.328 RESID 91 (Y): 2.577 -0.225 -0.284 1.294 -0.017 -0.138 RESID 92 (T): 5.726 -0.307 -1.226 0.780 0.749 -0.639 RESID 93 (E): -3.752 0.216 1.987 -1.032 -0.355 -0.354 RESID 94 (H): 0.629 0.087 -0.354 -0.764 -1.986 0.339 RESID 95 (A): 1.542 -0.152 -0.405 0.275 -0.641 -0.136 RESID 96 (K): 1.533 0.136 -0.976 -0.848 -0.392 0.149 RESID 97 (R): -3.275 0.322 0.518 -0.535 2.452 -0.711 RESID 98 (K): -4.214 -0.180 -0.145 -1.256 1.430 -0.144 RESID 99 (T): 0.054 -0.020 -1.077 -1.397 -2.283 -0.974 RESID 100 (V): 2.679 -0.181 1.136 0.740 0.149 -0.350 RESID 101 (T): 2.242 -0.248 0.943 0.795 0.843 1.327 RESID 102 (S): -4.163 -0.276 -0.624 0.581 -0.757 0.285 RESID 103 (L): -1.398 -0.125 -0.102 0.743 0.657 -0.059 RESID 104 (D): 1.417 0.185 -1.408 1.117 0.302 -0.506 RESID 105 (V): -2.048 0.320 -0.275 -1.254 -0.000 -0.468 RESID 106 (V): -0.190 -0.188 0.298 0.466 0.201 0.382 RESID 107 (Y): 0.667 0.061 0.151 0.018 -0.568 -0.021 RESID 108 (A): 1.480 -0.147 0.409 0.539 2.213 -0.505 RESID 109 (L): 0.991 -0.200 0.352 0.424 -0.534 0.260 RESID 110 (K): 0.399 -0.136 -0.260 -0.490 -0.397 -0.115 RESID 111 (R): 2.697 -0.060 -1.045 0.022 0.190 -0.147 RESID 112 (Q): -2.727 0.152 -0.164 -0.628 -0.347 0.195 RESID 113 (G): 0.884 ----- 0.350 1.409 ----- 0.383 RESID 114 (R): -0.818 -0.110 -1.159 3.988 -0.345 0.564 RESID 115 (T): 2.274 0.531 -0.064 -1.382 2.358 -0.369 RESID 116 (L): 4.385 0.194 -1.556 -0.571 0.917 0.637 RESID 117 (Y): -0.429 -0.050 -0.548 0.038 -0.326 -0.269 RESID 118 (G): 3.854 ----- -1.004 0.444 ----- 0.285 RESID 119 (F): -0.611 0.336 -1.349 -0.889 0.886 0.116 RESID 120 (G): 2.925 ----- -0.801 0.698 ----- 0.234 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 110 Average Difference: -0.082 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 122 Average Difference: -0.044 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 110 Average Difference: 0.405 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 116 Average Difference: 0.124 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 110 Average Difference: -0.282 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 110 Average Difference: 0.001 +/- 0.414 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 3.944 0.231 RESID 2 (I): CA 61.880 61.880 63.303 -1.423 RESID 2 (I): CB 37.770 37.770 38.478 -0.708 RESID 3 (S): N 116.020 116.020 114.799 1.221 RESID 3 (S): HA 4.435 4.435 4.314 0.121 RESID 3 (S): CA 59.590 59.590 60.450 -0.860 RESID 3 (S): CB 63.640 63.640 63.115 0.525 RESID 3 (S): H 7.913 7.913 8.221 -0.308 RESID 4 (K): N 120.030 120.030 117.611 2.419 RESID 4 (K): HA 4.380 4.380 3.893 0.487 RESID 4 (K): CA 56.150 56.150 58.213 -2.063 RESID 4 (K): CB 32.850 32.850 31.360 1.490 RESID 4 (K): H 7.979 7.979 7.583 0.396 RESID 7 (F): HA 4.023 4.023 4.238 -0.215 RESID 7 (F): C 176.700 176.700 176.948 -0.248 RESID 7 (F): CA 63.150 63.150 61.209 1.941 RESID 7 (F): CB 39.880 39.880 38.269 1.611 RESID 8 (A): N 121.230 121.230 121.988 -0.758 RESID 8 (A): HA 3.920 3.920 4.179 -0.259 RESID 8 (A): C 178.010 178.010 179.991 -1.981 RESID 8 (A): CA 55.630 55.630 55.022 0.608 RESID 8 (A): CB 17.750 17.750 18.329 -0.579 RESID 8 (A): H 8.715 8.715 8.694 0.021 RESID 9 (R): N 118.910 118.910 118.269 0.641 RESID 9 (R): HA 4.081 4.081 3.923 0.158 RESID 9 (R): C 177.790 177.790 178.902 -1.112 RESID 9 (R): CA 58.700 58.700 59.498 -0.798 RESID 9 (R): CB 30.120 30.120 30.128 -0.008 RESID 9 (R): H 7.618 7.618 7.589 0.029 RESID 10 (L): N 120.830 120.830 120.340 0.490 RESID 10 (L): HA 4.233 4.233 3.906 0.327 RESID 10 (L): C 177.780 177.780 178.751 -0.971 RESID 10 (L): CA 57.680 57.680 57.845 -0.165 RESID 10 (L): CB 41.680 41.680 41.642 0.038 RESID 10 (L): H 7.752 7.752 8.208 -0.456 RESID 11 (V): N 117.150 117.150 119.424 -2.274 RESID 11 (V): HA 3.425 3.425 3.440 -0.015 RESID 11 (V): C 177.830 177.830 177.792 0.038 RESID 11 (V): CA 66.930 66.930 67.210 -0.280 RESID 11 (V): CB 31.520 31.520 31.185 0.335 RESID 11 (V): H 8.180 8.180 8.133 0.047 RESID 12 (K): N 121.880 121.880 119.861 2.019 RESID 12 (K): HA 3.998 3.998 3.911 0.087 RESID 12 (K): C 176.790 176.790 178.941 -2.151 RESID 12 (K): CA 58.950 58.950 60.097 -1.147 RESID 12 (K): CB 32.120 32.120 31.942 0.178 RESID 12 (K): H 7.668 7.668 8.335 -0.667 RESID 13 (E): N 118.250 118.250 119.466 -1.216 RESID 13 (E): HA 4.085 4.085 3.921 0.164 RESID 13 (E): C 179.280 179.280 178.957 0.323 RESID 13 (E): CA 59.650 59.650 59.401 0.249 RESID 13 (E): CB 29.770 29.770 29.544 0.226 RESID 13 (E): H 8.149 8.149 8.011 0.138 RESID 14 (V): N 117.450 117.450 119.685 -2.235 RESID 14 (V): HA 4.007 4.007 3.360 0.647 RESID 14 (V): C 178.350 178.350 177.577 0.773 RESID 14 (V): CA 66.220 66.220 66.290 -0.070 RESID 14 (V): CB 31.250 31.250 31.600 -0.350 RESID 14 (V): H 7.974 7.974 8.034 -0.060 RESID 15 (T): N 113.780 113.780 116.409 -2.629 RESID 15 (T): HA 3.771 3.771 3.630 0.141 RESID 15 (T): C 178.190 178.190 176.188 2.002 RESID 15 (T): CA 66.990 66.990 67.263 -0.273 RESID 15 (T): CB 68.590 68.590 68.172 0.418 RESID 15 (T): H 8.569 8.569 8.258 0.311 RESID 16 (D): N 123.420 123.420 121.204 2.216 RESID 16 (D): HA 4.545 4.545 4.350 0.195 RESID 16 (D): C 178.450 178.450 177.948 0.502 RESID 16 (D): CA 57.410 57.410 57.185 0.225 RESID 16 (D): CB 39.880 39.880 40.067 -0.187 RESID 16 (D): H 8.664 8.664 8.246 0.418 RESID 17 (E): N 120.180 120.180 118.115 2.065 RESID 17 (E): HA 4.089 4.089 4.067 0.022 RESID 17 (E): C 178.220 178.220 179.701 -1.481 RESID 17 (E): CA 59.050 59.050 58.894 0.156 RESID 17 (E): CB 28.850 28.850 29.409 -0.559 RESID 17 (E): H 7.705 7.705 7.440 0.265 RESID 18 (F): N 117.450 117.450 118.558 -1.108 RESID 18 (F): HA 4.396 4.396 4.510 -0.114 RESID 18 (F): C 177.130 177.130 178.083 -0.953 RESID 18 (F): CA 60.720 60.720 58.278 2.442 RESID 18 (F): CB 39.880 39.880 38.147 1.734 RESID 18 (F): H 7.911 7.911 7.371 0.540 RESID 19 (T): N 115.450 115.450 114.338 1.112 RESID 19 (T): HA 4.510 4.510 4.369 0.141 RESID 19 (T): C 175.160 175.160 174.859 0.301 RESID 19 (T): CA 63.880 63.880 63.237 0.643 RESID 19 (T): CB 69.450 69.450 68.243 1.207 RESID 19 (T): H 8.270 8.270 8.688 -0.418 RESID 20 (T): N 114.370 114.370 116.551 -2.181 RESID 20 (T): HA 4.262 4.262 4.075 0.187 RESID 20 (T): C 175.280 175.280 175.945 -0.665 RESID 20 (T): CA 63.850 63.850 64.613 -0.763 RESID 20 (T): CB 69.250 69.250 68.573 0.677 RESID 20 (T): H 7.974 7.974 7.412 0.562 RESID 21 (K): N 119.710 119.710 121.144 -1.434 RESID 21 (K): HA 4.291 4.291 4.266 0.025 RESID 21 (K): C 176.070 176.070 176.363 -0.293 RESID 21 (K): CA 57.180 57.180 56.502 0.678 RESID 21 (K): CB 32.830 32.830 31.769 1.061 RESID 21 (K): H 7.519 7.519 7.899 -0.380 RESID 22 (D): N 119.020 119.020 121.950 -2.930 RESID 22 (D): HA 4.730 4.730 4.632 0.098 RESID 22 (D): C 175.080 175.080 176.518 -1.438 RESID 22 (D): CA 53.770 53.770 53.417 0.353 RESID 22 (D): CB 39.990 39.990 39.347 0.643 RESID 22 (D): H 7.841 7.841 7.773 0.068 RESID 23 (Q): N 120.720 120.720 117.855 2.865 RESID 23 (Q): HA 4.425 4.425 4.115 0.310 RESID 23 (Q): C 175.860 175.860 176.472 -0.612 RESID 23 (Q): CA 57.530 57.530 58.073 -0.543 RESID 23 (Q): CB 29.050 29.050 28.885 0.165 RESID 23 (Q): H 8.313 8.313 8.460 -0.147 RESID 24 (D): N 119.150 119.150 114.613 4.537 RESID 24 (D): HA 4.655 4.655 4.670 -0.015 RESID 24 (D): C 174.840 174.840 174.777 0.063 RESID 24 (D): CA 54.560 54.560 53.853 0.707 RESID 24 (D): CB 41.290 41.290 41.756 -0.466 RESID 24 (D): H 8.313 8.313 8.251 0.062 RESID 25 (L): N 121.240 121.240 120.746 0.494 RESID 25 (L): HA 4.602 4.602 4.247 0.355 RESID 25 (L): C 176.550 176.550 176.866 -0.316 RESID 25 (L): CA 55.060 55.060 55.506 -0.446 RESID 25 (L): CB 43.520 43.520 42.937 0.583 RESID 25 (L): H 7.572 7.572 7.729 -0.157 RESID 26 (R): N 123.560 123.560 119.599 3.961 RESID 26 (R): HA 4.787 4.787 4.669 0.118 RESID 26 (R): C 174.040 174.040 174.311 -0.271 RESID 26 (R): CA 54.010 54.010 55.019 -1.009 RESID 26 (R): CB 33.170 33.170 33.377 -0.207 RESID 26 (R): H 8.385 8.385 8.347 0.038 RESID 27 (W): N 121.230 121.230 125.551 -4.321 RESID 27 (W): HA 4.608 4.608 4.859 -0.251 RESID 27 (W): C 176.280 176.280 176.510 -0.230 RESID 27 (W): CA 56.110 56.110 56.965 -0.855 RESID 27 (W): CB 30.350 30.350 29.765 0.585 RESID 27 (W): H 8.824 8.824 8.788 0.036 RESID 28 (Q): N 122.270 122.270 124.103 -1.833 RESID 28 (Q): HA 4.163 4.163 4.588 -0.425 RESID 28 (Q): C 176.280 176.280 177.352 -1.072 RESID 28 (Q): CA 56.850 56.850 54.360 2.490 RESID 28 (Q): CB 32.830 32.830 29.502 3.328 RESID 28 (Q): H 8.427 8.427 8.093 0.334 RESID 29 (S): HA 4.276 4.276 4.170 0.106 RESID 29 (S): CA 63.180 63.180 61.938 1.242 RESID 29 (S): CB 62.930 62.930 63.013 -0.083 RESID 30 (M): HA 4.430 4.430 4.305 0.125 RESID 30 (M): C 178.450 178.450 177.652 0.798 RESID 30 (M): CA 57.760 57.760 58.423 -0.663 RESID 30 (M): CB 32.120 32.120 32.045 0.075 RESID 31 (A): N 122.750 122.750 122.989 -0.239 RESID 31 (A): HA 4.015 4.015 3.923 0.092 RESID 31 (A): C 178.090 178.090 179.531 -1.441 RESID 31 (A): CA 55.430 55.430 54.938 0.492 RESID 31 (A): CB 18.590 18.590 17.808 0.782 RESID 31 (A): H 7.619 7.619 7.958 -0.339 RESID 32 (I): N 117.950 117.950 119.323 -1.373 RESID 32 (I): HA 3.691 3.691 3.760 -0.069 RESID 32 (I): C 178.410 178.410 177.955 0.455 RESID 32 (I): CA 63.290 63.290 65.316 -2.026 RESID 32 (I): CB 36.120 36.120 38.046 -1.926 RESID 32 (I): H 7.503 7.503 7.349 0.154 RESID 33 (M): N 118.790 118.790 117.843 0.947 RESID 33 (M): HA 4.269 4.269 4.081 0.188 RESID 33 (M): C 177.970 177.970 177.799 0.171 RESID 33 (M): CA 57.670 57.670 58.958 -1.288 RESID 33 (M): CB 32.040 32.040 31.650 0.390 RESID 33 (M): H 8.034 8.034 7.820 0.214 RESID 34 (A): N 122.470 122.470 122.595 -0.125 RESID 34 (A): HA 3.944 3.944 4.073 -0.129 RESID 34 (A): C 179.680 179.680 179.331 0.349 RESID 34 (A): CA 55.290 55.290 54.962 0.328 RESID 34 (A): CB 17.050 17.050 18.142 -1.092 RESID 34 (A): H 8.007 8.007 7.812 0.195 RESID 35 (L): N 118.310 118.310 119.810 -1.500 RESID 35 (L): HA 3.945 3.945 4.167 -0.222 RESID 35 (L): C 179.630 179.630 179.545 0.085 RESID 35 (L): CA 57.880 57.880 58.075 -0.195 RESID 35 (L): CB 42.710 42.710 41.386 1.324 RESID 35 (L): H 8.003 8.003 8.042 -0.039 RESID 36 (Q): N 122.480 122.480 118.316 4.164 RESID 36 (Q): HA 3.718 3.718 4.087 -0.369 RESID 36 (Q): C 177.850 177.850 179.044 -1.194 RESID 36 (Q): CA 60.150 60.150 58.882 1.268 RESID 36 (Q): CB 28.150 28.150 28.049 0.101 RESID 36 (Q): H 8.532 8.532 8.307 0.225 RESID 37 (E): N 120.790 120.790 119.713 1.077 RESID 37 (E): HA 4.043 4.043 4.112 -0.069 RESID 37 (E): C 179.190 179.190 178.877 0.313 RESID 37 (E): CA 59.650 59.650 58.891 0.759 RESID 37 (E): CB 28.120 28.120 29.358 -1.238 RESID 37 (E): H 8.562 8.562 8.657 -0.095 RESID 38 (A): N 121.430 121.430 122.947 -1.517 RESID 38 (A): HA 4.228 4.228 3.896 0.332 RESID 38 (A): C 179.740 179.740 179.379 0.361 RESID 38 (A): CA 54.550 54.550 55.416 -0.866 RESID 38 (A): CB 19.050 19.050 18.213 0.837 RESID 38 (A): H 8.626 8.626 8.561 0.065 RESID 39 (S): N 115.350 115.350 113.997 1.353 RESID 39 (S): HA 4.159 4.159 4.219 -0.060 RESID 39 (S): C 174.490 174.490 176.912 -2.422 RESID 39 (S): CA 62.550 62.550 61.836 0.714 RESID 39 (S): CB 64.580 64.580 63.304 1.276 RESID 39 (S): H 8.160 8.160 8.327 -0.167 RESID 40 (E): N 123.380 123.380 121.168 2.212 RESID 40 (E): HA 3.545 3.545 4.143 -0.598 RESID 40 (E): C 177.080 177.080 178.520 -1.440 RESID 40 (E): CA 59.890 59.890 58.817 1.073 RESID 40 (E): CB 28.150 28.150 28.944 -0.794 RESID 40 (E): H 7.632 7.632 8.030 -0.398 RESID 41 (A): N 120.090 120.090 122.647 -2.557 RESID 41 (A): HA 4.007 4.007 4.103 -0.096 RESID 41 (A): C 180.370 180.370 179.424 0.946 RESID 41 (A): CA 54.930 54.930 54.702 0.228 RESID 41 (A): CB 18.150 18.150 18.044 0.106 RESID 41 (A): H 7.860 7.860 8.311 -0.451 RESID 42 (Y): N 120.400 120.400 119.824 0.576 RESID 42 (Y): HA 3.970 3.970 4.091 -0.121 RESID 42 (Y): C 177.220 177.220 177.600 -0.380 RESID 42 (Y): CA 60.350 60.350 61.877 -1.527 RESID 42 (Y): CB 38.450 38.450 38.683 -0.233 RESID 42 (Y): H 8.266 8.266 8.051 0.215 RESID 43 (L): N 119.630 119.630 119.541 0.089 RESID 43 (L): HA 3.812 3.812 3.915 -0.103 RESID 43 (L): C 177.790 177.790 178.769 -0.979 RESID 43 (L): CA 57.530 57.530 58.342 -0.812 RESID 43 (L): CB 41.990 41.990 41.824 0.166 RESID 43 (L): H 8.080 8.080 7.857 0.223 RESID 44 (V): N 118.320 118.320 118.562 -0.242 RESID 44 (V): HA 3.450 3.450 3.617 -0.167 RESID 44 (V): C 177.960 177.960 178.319 -0.359 RESID 44 (V): CA 67.150 67.150 66.898 0.252 RESID 44 (V): CB 31.250 31.250 30.758 0.492 RESID 44 (V): H 8.415 8.415 8.029 0.386 RESID 45 (G): N 106.020 106.020 107.997 -1.977 RESID 45 (G): C 176.070 176.070 176.169 -0.099 RESID 45 (G): CA 47.410 47.410 47.082 0.328 RESID 45 (G): H 7.747 7.747 7.888 -0.141 RESID 46 (L): N 122.340 122.340 124.006 -1.666 RESID 46 (L): HA 4.002 4.002 3.980 0.022 RESID 46 (L): C 179.520 179.520 178.385 1.135 RESID 46 (L): CA 57.410 57.410 57.434 -0.023 RESID 46 (L): CB 42.350 42.350 41.982 0.368 RESID 46 (L): H 7.802 7.802 7.949 -0.147 RESID 47 (L): N 118.450 118.450 121.129 -2.679 RESID 47 (L): HA 4.169 4.169 4.111 0.058 RESID 47 (L): C 178.210 178.210 178.723 -0.513 RESID 47 (L): CA 56.950 56.950 57.883 -0.933 RESID 47 (L): CB 41.850 41.850 41.553 0.297 RESID 47 (L): H 8.082 8.082 8.590 -0.508 RESID 48 (E): N 116.980 116.980 116.464 0.516 RESID 48 (E): HA 4.142 4.142 3.920 0.222 RESID 48 (E): C 177.120 177.120 178.704 -1.584 RESID 48 (E): CA 57.450 57.450 59.283 -1.833 RESID 48 (E): CB 30.010 30.010 29.356 0.654 RESID 48 (E): H 7.870 7.870 8.432 -0.562 RESID 49 (H): N 114.660 114.660 118.624 -3.964 RESID 49 (H): HA 4.878 4.878 4.395 0.483 RESID 49 (H): C 174.070 174.070 176.948 -2.878 RESID 49 (H): CA 55.760 55.760 58.681 -2.921 RESID 49 (H): CB 29.880 29.880 30.393 -0.513 RESID 49 (H): H 7.833 7.833 7.996 -0.163 RESID 50 (T): N 113.050 113.050 113.865 -0.815 RESID 50 (T): HA 4.571 4.571 4.157 0.414 RESID 50 (T): C 173.390 173.390 174.619 -1.229 RESID 50 (T): CA 61.880 61.880 64.030 -2.150 RESID 50 (T): CB 70.350 70.350 67.378 2.972 RESID 50 (T): H 7.871 7.871 8.350 -0.479 RESID 51 (N): N 119.760 119.760 121.933 -2.173 RESID 51 (N): HA 4.868 4.868 4.651 0.217 RESID 51 (N): C 175.440 175.440 176.229 -0.789 RESID 51 (N): CA 52.870 52.870 54.574 -1.704 RESID 51 (N): CB 38.470 38.470 38.708 -0.238 RESID 51 (N): H 8.477 8.477 8.462 0.015 RESID 52 (L): N 121.360 121.360 122.921 -1.561 RESID 52 (L): HA 4.144 4.144 4.064 0.080 RESID 52 (L): C 177.440 177.440 178.277 -0.837 RESID 52 (L): CA 56.880 56.880 57.751 -0.871 RESID 52 (L): CB 42.240 42.240 42.041 0.199 RESID 52 (L): H 8.089 8.089 7.667 0.422 RESID 53 (L): N 119.350 119.350 115.043 4.307 RESID 53 (L): HA 4.255 4.255 4.014 0.241 RESID 53 (L): C 177.360 177.360 178.703 -1.343 RESID 53 (L): CA 56.010 56.010 57.096 -1.086 RESID 53 (L): CB 41.770 41.770 39.607 2.163 RESID 53 (L): H 8.165 8.165 7.459 0.706 RESID 54 (A): N 122.310 122.310 121.976 0.334 RESID 54 (A): HA 4.222 4.222 4.051 0.171 RESID 54 (A): C 177.620 177.620 178.835 -1.215 RESID 54 (A): CA 53.250 53.250 54.727 -1.477 RESID 54 (A): CB 18.820 18.820 18.830 -0.010 RESID 54 (A): H 7.969 7.969 7.458 0.511 RESID 55 (L): N 117.930 117.930 116.282 1.648 RESID 55 (L): HA 4.233 4.233 4.293 -0.060 RESID 55 (L): C 176.740 176.740 179.021 -2.281 RESID 55 (L): CA 55.420 55.420 56.528 -1.108 RESID 55 (L): CB 42.350 42.350 42.446 -0.096 RESID 55 (L): H 7.696 7.696 8.184 -0.488 RESID 56 (H): N 117.120 117.120 117.945 -0.825 RESID 56 (H): HA 4.665 4.665 4.390 0.275 RESID 56 (H): C 174.150 174.150 175.255 -1.105 RESID 56 (H): CA 55.420 55.420 58.563 -3.143 RESID 56 (H): CB 29.250 29.250 30.520 -1.270 RESID 56 (H): H 8.196 8.196 7.748 0.448 RESID 57 (L): N 120.690 120.690 118.787 1.903 RESID 57 (L): HA 4.414 4.414 4.431 -0.017 RESID 57 (L): C 175.760 175.760 174.967 0.793 RESID 57 (L): CA 55.410 55.410 53.661 1.749 RESID 57 (L): CB 42.470 42.470 44.991 -2.521 RESID 57 (L): H 7.989 7.989 7.447 0.542 RESID 58 (V): N 119.740 119.740 120.236 -0.496 RESID 58 (V): HA 4.485 4.485 4.474 0.011 RESID 58 (V): C 173.880 173.880 173.911 -0.031 RESID 58 (V): CA 59.520 59.520 58.330 1.190 RESID 58 (V): CB 32.710 32.710 33.368 -0.658 RESID 58 (V): H 7.848 7.848 8.231 -0.383 RESID 59 (P): HA 4.449 4.449 4.532 -0.083 RESID 59 (P): C 174.250 174.250 176.822 -2.572 RESID 59 (P): CA 63.200 63.200 63.111 0.089 RESID 59 (P): CB 32.120 32.120 32.592 -0.472 RESID 60 (R): N 121.450 121.450 122.868 -1.418 RESID 60 (R): HA 4.335 4.335 4.093 0.242 RESID 60 (R): C 176.620 176.620 177.631 -1.011 RESID 60 (R): CA 56.460 56.460 57.395 -0.935 RESID 60 (R): CB 30.720 30.720 30.312 0.408 RESID 60 (R): H 8.397 8.397 8.467 -0.070 RESID 61 (G): N 110.770 110.770 107.263 3.507 RESID 61 (G): C 174.090 174.090 175.138 -1.048 RESID 61 (G): CA 45.650 45.650 46.267 -0.617 RESID 61 (G): H 8.541 8.541 8.341 0.200 RESID 62 (S): N 115.890 115.890 115.496 0.394 RESID 62 (S): HA 4.470 4.470 4.414 0.056 RESID 62 (S): C 174.270 174.270 175.789 -1.519 RESID 62 (S): CA 58.750 58.750 60.588 -1.838 RESID 62 (S): CB 64.100 64.100 63.398 0.702 RESID 62 (S): H 8.145 8.145 8.142 0.003 RESID 63 (K): N 122.680 122.680 118.841 3.839 RESID 63 (K): HA 4.372 4.372 4.439 -0.067 RESID 63 (K): C 175.950 175.950 175.239 0.711 RESID 63 (K): CA 56.120 56.120 55.524 0.596 RESID 63 (K): CB 32.830 32.830 33.347 -0.517 RESID 63 (K): H 8.336 8.336 7.938 0.398 RESID 64 (R): N 120.930 120.930 121.299 -0.369 RESID 64 (R): HA 4.395 4.395 4.194 0.201 RESID 64 (R): C 175.550 175.550 175.746 -0.196 RESID 64 (R): CA 56.350 56.350 57.267 -0.917 RESID 64 (R): CB 30.950 30.950 29.932 1.018 RESID 64 (R): H 8.187 8.187 7.801 0.386 RESID 65 (I): N 121.120 121.120 124.973 -3.853 RESID 65 (I): HA 4.255 4.255 4.171 0.084 RESID 65 (I): C 175.880 175.880 175.409 0.471 RESID 65 (I): CA 61.170 61.170 61.271 -0.101 RESID 65 (I): CB 38.820 38.820 38.733 0.087 RESID 65 (I): H 8.165 8.165 8.563 -0.398 RESID 66 (S): N 120.720 120.720 114.158 6.562 RESID 66 (S): HA 4.511 4.511 4.126 0.385 RESID 66 (S): C 174.490 174.490 175.623 -1.133 RESID 66 (S): CA 58.580 58.580 59.086 -0.506 RESID 66 (S): CB 64.110 64.110 62.398 1.712 RESID 66 (S): H 8.346 8.346 8.509 -0.163 RESID 67 (G): N 110.050 110.050 107.789 2.261 RESID 67 (G): C 175.840 175.840 174.394 1.446 RESID 67 (G): CA 45.480 45.480 45.985 -0.505 RESID 67 (G): H 8.275 8.275 8.570 -0.295 RESID 68 (L): N 120.990 120.990 121.557 -0.567 RESID 68 (L): HA 4.492 4.492 4.718 -0.226 RESID 68 (L): C 177.450 177.450 176.634 0.816 RESID 68 (L): CA 55.410 55.410 53.513 1.897 RESID 68 (L): CB 42.710 42.710 41.583 1.127 RESID 68 (L): H 8.057 8.057 7.647 0.410 RESID 70 (Y): HA 4.039 4.039 4.165 -0.126 RESID 70 (Y): CA 61.650 61.650 62.222 -0.572 RESID 70 (Y): CB 38.250 38.250 37.440 0.810 RESID 71 (E): N 117.580 117.580 119.534 -1.954 RESID 71 (E): HA 4.173 4.173 4.088 0.085 RESID 71 (E): CA 60.120 60.120 59.756 0.364 RESID 71 (E): CB 29.080 29.080 28.909 0.171 RESID 71 (E): H 8.999 8.999 8.809 0.190 RESID 72 (E): N 119.620 119.620 119.267 0.353 RESID 72 (E): HA 4.165 4.165 4.088 0.077 RESID 72 (E): C 178.090 178.090 179.422 -1.332 RESID 72 (E): CA 58.350 58.350 59.294 -0.944 RESID 72 (E): CB 29.880 29.880 29.472 0.408 RESID 72 (E): H 7.760 7.760 7.814 -0.054 RESID 73 (V): N 117.510 117.510 119.397 -1.887 RESID 73 (V): HA 3.757 3.757 3.677 0.080 RESID 73 (V): C 176.620 176.620 178.448 -1.828 RESID 73 (V): CA 65.450 65.450 66.287 -0.837 RESID 73 (V): CB 31.540 31.540 31.096 0.444 RESID 73 (V): H 7.869 7.869 8.279 -0.410 RESID 74 (R): N 120.440 120.440 120.008 0.432 RESID 74 (R): HA 3.649 3.649 4.043 -0.394 RESID 74 (R): C 176.860 176.860 178.660 -1.800 RESID 74 (R): CA 59.950 59.950 60.055 -0.105 RESID 74 (R): CB 30.070 30.070 30.081 -0.011 RESID 74 (R): H 8.335 8.335 8.534 -0.199 RESID 75 (A): N 119.490 119.490 121.676 -2.186 RESID 75 (A): HA 4.157 4.157 4.225 -0.068 RESID 75 (A): C 180.380 180.380 179.845 0.535 RESID 75 (A): CA 55.540 55.540 54.868 0.672 RESID 75 (A): CB 18.320 18.320 18.303 0.017 RESID 75 (A): H 7.725 7.725 8.345 -0.620 RESID 76 (V): N 116.910 116.910 119.440 -2.530 RESID 76 (V): HA 4.125 4.125 3.588 0.537 RESID 76 (V): C 178.340 178.340 177.758 0.582 RESID 76 (V): CA 64.950 64.950 66.472 -1.522 RESID 76 (V): CB 31.820 31.820 31.791 0.029 RESID 76 (V): H 7.814 7.814 8.020 -0.206 RESID 77 (L): N 121.020 121.020 120.144 0.876 RESID 77 (L): HA 4.425 4.425 3.892 0.533 RESID 77 (L): C 177.930 177.930 178.469 -0.539 RESID 77 (L): CA 57.250 57.250 58.064 -0.814 RESID 77 (L): CB 43.010 43.010 41.419 1.591 RESID 77 (L): H 8.389 8.389 8.261 0.128 RESID 78 (K): N 120.530 120.530 120.477 0.053 RESID 78 (K): HA 3.907 3.907 4.041 -0.134 RESID 78 (K): C 177.320 177.320 178.411 -1.091 RESID 78 (K): CA 61.350 61.350 60.517 0.833 RESID 78 (K): CB 32.450 32.450 32.057 0.393 RESID 78 (K): H 8.757 8.757 8.307 0.450 RESID 79 (S): N 113.040 113.040 115.292 -2.252 RESID 79 (S): HA 4.270 4.270 4.124 0.146 RESID 79 (S): C 177.320 177.320 176.547 0.773 RESID 79 (S): CA 62.250 62.250 61.676 0.574 RESID 79 (S): CB 63.050 63.050 62.913 0.138 RESID 79 (S): H 8.055 8.055 7.677 0.378 RESID 80 (F): N 123.520 123.520 123.674 -0.154 RESID 80 (F): HA 4.255 4.255 4.247 0.008 RESID 80 (F): C 176.480 176.480 177.206 -0.726 RESID 80 (F): CA 60.650 60.650 61.197 -0.547 RESID 80 (F): CB 39.450 39.450 38.897 0.553 RESID 80 (F): H 7.734 7.734 7.871 -0.137 RESID 81 (L): N 119.370 119.370 119.464 -0.094 RESID 81 (L): HA 3.558 3.558 3.457 0.101 RESID 81 (L): C 178.280 178.280 179.156 -0.876 RESID 81 (L): CA 57.650 57.650 58.261 -0.611 RESID 81 (L): CB 42.750 42.750 41.594 1.156 RESID 81 (L): H 8.693 8.693 9.013 -0.320 RESID 82 (E): N 118.350 118.350 118.572 -0.222 RESID 82 (E): HA 3.785 3.785 3.888 -0.103 RESID 82 (E): C 177.870 177.870 179.200 -1.330 RESID 82 (E): CA 60.550 60.550 59.442 1.108 RESID 82 (E): CB 29.280 29.280 28.911 0.369 RESID 82 (E): H 8.869 8.869 8.690 0.179 RESID 83 (S): N 113.610 113.610 115.001 -1.391 RESID 83 (S): HA 4.165 4.165 4.163 0.002 RESID 83 (S): C 177.830 177.830 176.697 1.133 RESID 83 (S): CA 61.150 61.150 61.443 -0.293 RESID 83 (S): CB 62.750 62.750 62.761 -0.011 RESID 83 (S): H 7.474 7.474 8.303 -0.829 RESID 84 (V): N 121.040 121.040 122.342 -1.302 RESID 84 (V): HA 3.660 3.660 3.575 0.085 RESID 84 (V): C 179.270 179.270 178.097 1.173 RESID 84 (V): CA 65.750 65.750 66.647 -0.897 RESID 84 (V): CB 32.030 32.030 31.136 0.894 RESID 84 (V): H 7.668 7.668 8.025 -0.357 RESID 85 (I): N 123.350 123.350 119.946 3.404 RESID 85 (I): HA 3.537 3.537 3.543 -0.006 RESID 85 (I): C 176.550 176.550 177.993 -1.443 RESID 85 (I): CA 66.710 66.710 65.513 1.197 RESID 85 (I): CB 36.210 36.210 37.357 -1.147 RESID 85 (I): H 9.086 9.086 8.000 1.086 RESID 86 (R): N 120.150 120.150 119.326 0.824 RESID 86 (R): HA 3.802 3.802 3.980 -0.178 RESID 86 (R): C 178.920 178.920 179.071 -0.151 RESID 86 (R): CA 59.980 59.980 59.256 0.724 RESID 86 (R): CB 29.650 29.650 29.427 0.223 RESID 86 (R): H 8.125 8.125 7.686 0.439 RESID 87 (D): N 118.810 118.810 119.921 -1.111 RESID 87 (D): HA 4.537 4.537 4.500 0.037 RESID 87 (D): C 178.050 178.050 178.751 -0.701 RESID 87 (D): CA 57.140 57.140 56.969 0.171 RESID 87 (D): CB 40.520 40.520 40.269 0.251 RESID 87 (D): H 7.668 7.668 8.335 -0.667 RESID 88 (S): N 119.350 119.350 116.326 3.024 RESID 88 (S): HA 4.166 4.166 4.811 -0.645 RESID 88 (S): C 175.350 175.350 176.626 -1.276 RESID 88 (S): CA 57.170 57.170 61.174 -4.004 RESID 88 (S): CB 64.050 64.050 63.037 1.013 RESID 88 (S): H 8.506 8.506 8.282 0.224 RESID 89 (V): N 121.240 121.240 122.334 -1.094 RESID 89 (V): HA 3.611 3.611 3.955 -0.344 RESID 89 (V): C 177.440 177.440 178.482 -1.042 RESID 89 (V): CA 65.990 65.990 66.594 -0.604 RESID 89 (V): CB 31.240 31.240 30.924 0.316 RESID 89 (V): H 8.505 8.505 8.850 -0.345 RESID 90 (T): N 117.040 117.040 117.879 -0.839 RESID 90 (T): HA 4.013 4.013 3.957 0.056 RESID 90 (T): C 177.410 177.410 177.083 0.327 RESID 90 (T): CA 66.550 66.550 67.371 -0.821 RESID 90 (T): CB 68.220 68.220 68.554 -0.334 RESID 90 (T): H 8.016 8.016 7.652 0.364 RESID 91 (Y): N 122.770 122.770 120.462 2.308 RESID 91 (Y): HA 4.162 4.162 4.384 -0.222 RESID 91 (Y): C 178.180 178.180 178.550 -0.370 RESID 91 (Y): CA 62.470 62.470 61.361 1.109 RESID 91 (Y): CB 38.030 38.030 37.865 0.165 RESID 91 (Y): H 7.822 7.822 8.279 -0.457 RESID 92 (T): N 119.350 119.350 113.659 5.691 RESID 92 (T): HA 3.678 3.678 4.061 -0.383 RESID 92 (T): C 175.880 175.880 177.202 -1.322 RESID 92 (T): CA 67.390 67.390 66.243 1.147 RESID 92 (T): CB 69.190 69.190 68.421 0.769 RESID 92 (T): H 8.160 8.160 8.849 -0.689 RESID 93 (E): N 118.840 118.840 122.259 -3.419 RESID 93 (E): HA 4.238 4.238 4.058 0.180 RESID 93 (E): C 181.340 181.340 179.263 2.077 RESID 93 (E): CA 58.290 58.290 59.381 -1.091 RESID 93 (E): CB 28.890 28.890 28.862 0.028 RESID 93 (E): H 8.514 8.514 8.908 -0.394 RESID 94 (H): N 120.870 120.870 120.283 0.587 RESID 94 (H): HA 4.465 4.465 4.389 0.076 RESID 94 (H): C 175.390 175.390 175.840 -0.450 RESID 94 (H): CA 58.250 58.250 58.982 -0.732 RESID 94 (H): CB 28.110 28.110 30.129 -2.019 RESID 94 (H): H 8.531 8.531 8.171 0.360 RESID 95 (A): N 121.010 121.010 119.496 1.514 RESID 95 (A): HA 4.335 4.335 4.495 -0.160 RESID 95 (A): C 175.380 175.380 175.792 -0.412 RESID 95 (A): CA 51.750 51.750 51.478 0.272 RESID 95 (A): CB 18.710 18.710 19.377 -0.667 RESID 95 (A): H 7.525 7.525 7.659 -0.134 RESID 96 (K): N 115.990 115.990 114.126 1.864 RESID 96 (K): HA 3.955 3.955 3.816 0.139 RESID 96 (K): C 175.020 175.020 175.988 -0.968 RESID 96 (K): CA 56.590 56.590 57.357 -0.767 RESID 96 (K): CB 28.650 28.650 29.203 -0.553 RESID 96 (K): H 8.232 8.232 8.079 0.153 RESID 97 (R): N 116.850 116.850 119.594 -2.744 RESID 97 (R): HA 4.651 4.651 4.398 0.253 RESID 97 (R): C 175.250 175.250 175.106 0.144 RESID 97 (R): CA 55.010 55.010 55.125 -0.115 RESID 97 (R): CB 35.170 35.170 32.766 2.404 RESID 97 (R): H 7.685 7.685 8.378 -0.693 RESID 98 (K): N 115.990 115.990 120.010 -4.020 RESID 98 (K): HA 4.409 4.409 4.575 -0.166 RESID 98 (K): C 174.320 174.320 174.568 -0.248 RESID 98 (K): CA 54.500 54.500 55.659 -1.159 RESID 98 (K): CB 33.590 33.590 31.766 1.824 RESID 98 (K): H 8.232 8.232 8.395 -0.163 RESID 99 (T): N 114.310 114.310 115.142 -0.832 RESID 99 (T): HA 4.769 4.769 4.770 -0.001 RESID 99 (T): C 172.170 172.170 172.679 -0.509 RESID 99 (T): CA 60.510 60.510 61.724 -1.214 RESID 99 (T): CB 70.180 70.180 72.229 -2.049 RESID 99 (T): H 6.768 6.768 7.803 -1.035 RESID 100 (V): N 128.820 128.820 123.800 5.020 RESID 100 (V): HA 3.987 3.987 4.205 -0.218 RESID 100 (V): C 175.690 175.690 174.775 0.915 RESID 100 (V): CA 61.950 61.950 60.725 1.225 RESID 100 (V): CB 32.290 32.290 33.016 -0.726 RESID 100 (V): H 8.690 8.690 8.984 -0.294 RESID 101 (T): N 118.310 118.310 115.896 2.414 RESID 101 (T): HA 4.798 4.798 4.682 0.116 RESID 101 (T): C 176.460 176.460 175.209 1.251 RESID 101 (T): CA 59.990 59.990 59.056 0.934 RESID 101 (T): CB 72.550 72.550 71.509 1.041 RESID 101 (T): H 9.263 9.263 8.334 0.929 RESID 102 (S): N 115.810 115.810 118.626 -2.816 RESID 102 (S): HA 3.913 3.913 4.130 -0.217 RESID 102 (S): C 175.210 175.210 175.562 -0.352 RESID 102 (S): CA 61.850 61.850 61.334 0.516 RESID 102 (S): CB 61.850 61.850 62.678 -0.828 RESID 102 (S): H 9.148 9.148 8.875 0.273 RESID 103 (L): N 121.540 121.540 123.958 -2.418 RESID 103 (L): HA 3.965 3.965 3.816 0.149 RESID 103 (L): C 177.780 177.780 177.872 -0.092 RESID 103 (L): CA 57.630 57.630 57.976 -0.346 RESID 103 (L): CB 41.430 41.430 41.431 -0.001 RESID 103 (L): H 7.389 7.389 7.378 0.011 RESID 104 (D): N 120.260 120.260 118.463 1.797 RESID 104 (D): HA 4.240 4.240 3.713 0.527 RESID 104 (D): C 177.230 177.230 178.541 -1.311 RESID 104 (D): CA 58.140 58.140 56.664 1.476 RESID 104 (D): CB 41.050 41.050 40.523 0.527 RESID 104 (D): H 7.240 7.240 7.411 -0.171 RESID 105 (V): N 118.230 118.230 120.340 -2.110 RESID 105 (V): HA 4.025 4.025 3.467 0.558 RESID 105 (V): C 177.550 177.550 177.671 -0.121 RESID 105 (V): CA 65.270 65.270 66.800 -1.530 RESID 105 (V): CB 31.570 31.570 31.864 -0.294 RESID 105 (V): H 7.150 7.150 7.422 -0.272 RESID 106 (V): N 120.450 120.450 120.597 -0.147 RESID 106 (V): HA 3.512 3.512 3.549 -0.037 RESID 106 (V): C 178.520 178.520 178.079 0.441 RESID 106 (V): CA 67.440 67.440 66.816 0.624 RESID 106 (V): CB 31.770 31.770 31.635 0.135 RESID 106 (V): H 8.380 8.380 7.794 0.586 RESID 107 (Y): N 120.160 120.160 118.584 1.576 RESID 107 (Y): HA 4.113 4.113 4.020 0.093 RESID 107 (Y): C 177.950 177.950 178.285 -0.335 RESID 107 (Y): CA 60.150 60.150 58.454 1.696 RESID 107 (Y): CB 36.210 36.210 36.127 0.083 RESID 107 (Y): H 8.246 8.246 7.989 0.257 RESID 108 (A): N 123.660 123.660 122.448 1.212 RESID 108 (A): HA 4.018 4.018 4.184 -0.166 RESID 108 (A): C 180.350 180.350 179.911 0.439 RESID 108 (A): CA 55.670 55.670 55.049 0.621 RESID 108 (A): CB 20.650 20.650 18.326 2.324 RESID 108 (A): H 7.912 7.912 8.329 -0.417 RESID 109 (L): N 119.820 119.820 119.144 0.676 RESID 109 (L): HA 3.887 3.887 4.051 -0.164 RESID 109 (L): C 179.290 179.290 178.946 0.344 RESID 109 (L): CA 57.870 57.870 57.735 0.135 RESID 109 (L): CB 41.430 41.430 41.800 -0.370 RESID 109 (L): H 8.727 8.727 8.504 0.223 RESID 110 (K): N 120.420 120.420 120.395 0.025 RESID 110 (K): HA 4.158 4.158 4.316 -0.158 RESID 110 (K): C 179.470 179.470 179.806 -0.336 RESID 110 (K): CA 58.850 58.850 59.242 -0.392 RESID 110 (K): CB 32.050 32.050 32.149 -0.099 RESID 110 (K): H 8.180 8.180 8.228 -0.048 RESID 111 (R): N 119.820 119.820 118.701 1.119 RESID 111 (R): HA 4.142 4.142 4.082 0.060 RESID 111 (R): C 177.240 177.240 178.381 -1.141 RESID 111 (R): CA 58.150 58.150 58.545 -0.395 RESID 111 (R): CB 29.810 29.810 30.131 -0.321 RESID 111 (R): H 7.765 7.765 7.774 -0.009 RESID 112 (Q): N 116.120 116.120 116.145 -0.025 RESID 112 (Q): HA 4.435 4.435 4.253 0.182 RESID 112 (Q): C 176.060 176.060 176.024 0.036 RESID 112 (Q): CA 55.550 55.550 56.373 -0.823 RESID 112 (Q): CB 28.760 28.760 28.739 0.021 RESID 112 (Q): H 7.856 7.856 7.754 0.102 RESID 113 (G): N 108.070 108.070 106.142 1.928 RESID 113 (G): C 174.240 174.240 174.533 -0.293 RESID 113 (G): CA 45.953 45.953 45.267 0.686 RESID 113 (G): H 8.048 8.048 7.917 0.131 RESID 114 (R): N 119.710 119.710 120.693 -0.983 RESID 114 (R): HA 4.565 4.565 4.651 -0.086 RESID 114 (R): C 175.490 175.490 176.608 -1.118 RESID 114 (R): CA 57.950 57.950 54.314 3.636 RESID 114 (R): CB 31.510 31.510 31.264 0.246 RESID 114 (R): H 8.116 8.116 8.060 0.056 RESID 115 (T): N 114.890 114.890 113.711 1.179 RESID 115 (T): HA 4.262 4.262 4.033 0.229 RESID 115 (T): C 173.460 173.460 175.260 -1.800 RESID 115 (T): CA 61.820 61.820 63.014 -1.194 RESID 115 (T): CB 70.050 70.050 68.108 1.942 RESID 115 (T): H 8.143 8.143 8.784 -0.641 RESID 116 (L): N 124.070 124.070 126.314 -2.244 RESID 116 (L): HA 4.425 4.425 3.949 0.476 RESID 116 (L): C 175.830 175.830 177.517 -1.687 RESID 116 (L): CA 54.760 54.760 56.991 -2.231 RESID 116 (L): CB 43.280 43.280 42.114 1.166 RESID 116 (L): H 8.143 8.143 8.537 -0.394 RESID 117 (Y): N 121.630 121.630 116.548 5.082 RESID 117 (Y): HA 4.550 4.550 4.254 0.296 RESID 117 (Y): C 175.830 175.830 175.799 0.031 RESID 117 (Y): CA 58.140 58.140 58.529 -0.389 RESID 117 (Y): CB 38.850 38.850 37.159 1.691 RESID 117 (Y): H 8.213 8.213 7.953 0.260 RESID 118 (G): N 110.050 110.050 104.722 5.328 RESID 118 (G): C 173.660 173.660 174.884 -1.224 RESID 118 (G): CA 45.470 45.470 45.175 0.295 RESID 118 (G): H 8.275 8.275 8.398 -0.123 RESID 119 (F): N 119.610 119.610 120.754 -1.144 RESID 119 (F): HA 4.612 4.612 4.369 0.243 RESID 119 (F): C 175.280 175.280 176.828 -1.548 RESID 119 (F): CA 58.060 58.060 59.031 -0.970 RESID 119 (F): CB 40.050 40.050 38.840 1.210 RESID 119 (F): H 8.033 8.033 7.627 0.406 RESID 120 (G): N 110.930 110.930 107.494 3.436 RESID 120 (G): C 173.050 173.050 173.840 -0.790 RESID 120 (G): CA 45.650 45.650 45.021 0.629 RESID 120 (G): H 8.334 8.334 8.093 0.241 N HA C CA CB H RESID 3 (S): 1.221 0.121 ----- -0.860 0.525 -0.308 RESID 4 (K): 2.419 0.487 ----- -2.063 1.490 0.396 RESID 7 (F): ----- -0.215 -0.248 1.941 1.611 ----- RESID 8 (A): -0.758 -0.259 -1.981 0.608 -0.579 0.021 RESID 9 (R): 0.641 0.158 -1.112 -0.798 -0.008 0.029 RESID 10 (L): 0.490 0.327 -0.971 -0.165 0.038 -0.456 RESID 11 (V): -2.274 -0.015 0.038 -0.280 0.335 0.047 RESID 12 (K): 2.019 0.087 -2.151 -1.147 0.178 -0.667 RESID 13 (E): -1.216 0.164 0.323 0.249 0.226 0.138 RESID 14 (V): -2.235 0.647 0.773 -0.070 -0.350 -0.060 RESID 15 (T): -2.629 0.141 2.002 -0.273 0.418 0.311 RESID 16 (D): 2.216 0.195 0.502 0.225 -0.187 0.418 RESID 17 (E): 2.065 0.022 -1.481 0.156 -0.559 0.265 RESID 18 (F): -1.108 -0.114 -0.953 2.442 1.734 0.540 RESID 19 (T): 1.112 0.141 0.301 0.643 1.207 -0.418 RESID 20 (T): -2.181 0.187 -0.665 -0.763 0.677 0.562 RESID 21 (K): -1.434 0.025 -0.293 0.678 1.061 -0.380 RESID 22 (D): -2.930 0.098 -1.438 0.353 0.643 0.068 RESID 23 (Q): 2.865 0.310 -0.612 -0.543 0.165 -0.147 RESID 24 (D): 4.537 -0.015 0.063 0.707 -0.466 0.062 RESID 25 (L): 0.494 0.355 -0.316 -0.446 0.583 -0.157 RESID 26 (R): 3.961 0.118 -0.271 -1.009 -0.207 0.038 RESID 27 (W): -4.321 -0.251 -0.230 -0.855 0.585 0.036 RESID 28 (Q): -1.833 -0.425 -1.072 2.490 3.328 0.334 RESID 29 (S): ----- 0.106 ----- 1.242 -0.083 ----- RESID 30 (M): ----- 0.125 0.798 -0.663 0.075 ----- RESID 31 (A): -0.239 0.092 -1.441 0.492 0.782 -0.339 RESID 32 (I): -1.373 -0.069 0.455 -2.026 -1.926 0.154 RESID 33 (M): 0.947 0.188 0.171 -1.288 0.390 0.214 RESID 34 (A): -0.125 -0.129 0.349 0.328 -1.092 0.195 RESID 35 (L): -1.500 -0.222 0.085 -0.195 1.324 -0.039 RESID 36 (Q): 4.164 -0.369 -1.194 1.268 0.101 0.225 RESID 37 (E): 1.077 -0.069 0.313 0.759 -1.238 -0.095 RESID 38 (A): -1.517 0.332 0.361 -0.866 0.837 0.065 RESID 39 (S): 1.353 -0.060 -2.422 0.714 1.276 -0.167 RESID 40 (E): 2.212 -0.598 -1.440 1.073 -0.794 -0.398 RESID 41 (A): -2.557 -0.096 0.946 0.228 0.106 -0.451 RESID 42 (Y): 0.576 -0.121 -0.380 -1.527 -0.233 0.215 RESID 43 (L): 0.089 -0.103 -0.979 -0.812 0.166 0.223 RESID 44 (V): -0.242 -0.167 -0.359 0.252 0.492 0.386 RESID 45 (G): -1.977 ----- -0.099 0.328 ----- -0.141 RESID 46 (L): -1.666 0.022 1.135 -0.023 0.368 -0.147 RESID 47 (L): -2.679 0.058 -0.513 -0.933 0.297 -0.508 RESID 48 (E): 0.516 0.222 -1.584 -1.833 0.654 -0.562 RESID 49 (H): -3.964 0.483 -2.878 -2.921 -0.513 -0.163 RESID 50 (T): -0.815 0.414 -1.229 -2.150 2.972 -0.479 RESID 51 (N): -2.173 0.217 -0.789 -1.704 -0.238 0.015 RESID 52 (L): -1.561 0.080 -0.837 -0.871 0.199 0.422 RESID 53 (L): 4.307 0.241 -1.343 -1.086 2.163 0.706 RESID 54 (A): 0.334 0.171 -1.215 -1.477 -0.010 0.511 RESID 55 (L): 1.648 -0.060 -2.281 -1.108 -0.096 -0.488 RESID 56 (H): -0.825 0.275 -1.105 -3.143 -1.270 0.448 RESID 57 (L): 1.903 -0.017 0.793 1.749 -2.521 0.542 RESID 58 (V): -0.496 0.011 -0.031 1.190 -0.658 -0.383 RESID 59 (P): ----- -0.083 -2.572 0.089 -0.472 ----- RESID 60 (R): -1.418 0.242 -1.011 -0.935 0.408 -0.070 RESID 61 (G): 3.507 ----- -1.048 -0.617 ----- 0.200 RESID 62 (S): 0.394 0.056 -1.519 -1.838 0.702 0.003 RESID 63 (K): 3.839 -0.067 0.711 0.596 -0.517 0.398 RESID 64 (R): -0.369 0.201 -0.196 -0.917 1.018 0.386 RESID 65 (I): -3.853 0.084 0.471 -0.101 0.087 -0.398 RESID 66 (S): 6.562 0.385 -1.133 -0.506 1.712 -0.163 RESID 67 (G): 2.261 ----- 1.446 -0.505 ----- -0.295 RESID 68 (L): -0.567 -0.226 0.816 1.897 1.127 0.410 RESID 70 (Y): ----- -0.126 ----- -0.572 0.810 ----- RESID 71 (E): -1.954 0.085 ----- 0.364 0.171 0.190 RESID 72 (E): 0.353 0.077 -1.332 -0.944 0.408 -0.054 RESID 73 (V): -1.887 0.080 -1.828 -0.837 0.444 -0.410 RESID 74 (R): 0.432 -0.394 -1.800 -0.105 -0.011 -0.199 RESID 75 (A): -2.186 -0.068 0.535 0.672 0.017 -0.620 RESID 76 (V): -2.530 0.537 0.582 -1.522 0.029 -0.206 RESID 77 (L): 0.876 0.533 -0.539 -0.814 1.591 0.128 RESID 78 (K): 0.053 -0.134 -1.091 0.833 0.393 0.450 RESID 79 (S): -2.252 0.146 0.773 0.574 0.138 0.378 RESID 80 (F): -0.154 0.008 -0.726 -0.547 0.553 -0.137 RESID 81 (L): -0.094 0.101 -0.876 -0.611 1.156 -0.320 RESID 82 (E): -0.222 -0.103 -1.330 1.108 0.369 0.179 RESID 83 (S): -1.391 0.002 1.133 -0.293 -0.011 -0.829 RESID 84 (V): -1.302 0.085 1.173 -0.897 0.894 -0.357 RESID 85 (I): 3.404 -0.006 -1.443 1.197 -1.147 1.086 RESID 86 (R): 0.824 -0.178 -0.151 0.724 0.223 0.439 RESID 87 (D): -1.111 0.037 -0.701 0.171 0.251 -0.667 RESID 88 (S): 3.024 -0.645 -1.276 -4.004 1.013 0.224 RESID 89 (V): -1.094 -0.344 -1.042 -0.604 0.316 -0.345 RESID 90 (T): -0.839 0.056 0.327 -0.821 -0.334 0.364 RESID 91 (Y): 2.308 -0.222 -0.370 1.109 0.165 -0.457 RESID 92 (T): 5.691 -0.383 -1.322 1.147 0.769 -0.689 RESID 93 (E): -3.419 0.180 2.077 -1.091 0.028 -0.394 RESID 94 (H): 0.587 0.076 -0.450 -0.732 -2.019 0.360 RESID 95 (A): 1.514 -0.160 -0.412 0.272 -0.667 -0.134 RESID 96 (K): 1.864 0.139 -0.968 -0.767 -0.553 0.153 RESID 97 (R): -2.744 0.253 0.144 -0.115 2.404 -0.693 RESID 98 (K): -4.020 -0.166 -0.248 -1.159 1.824 -0.163 RESID 99 (T): -0.832 -0.001 -0.509 -1.214 -2.049 -1.035 RESID 100 (V): 5.020 -0.218 0.915 1.225 -0.726 -0.294 RESID 101 (T): 2.414 0.116 1.251 0.934 1.041 0.929 RESID 102 (S): -2.816 -0.217 -0.352 0.516 -0.828 0.273 RESID 103 (L): -2.418 0.149 -0.092 -0.346 -0.001 0.011 RESID 104 (D): 1.797 0.527 -1.311 1.476 0.527 -0.171 RESID 105 (V): -2.110 0.558 -0.121 -1.530 -0.294 -0.272 RESID 106 (V): -0.147 -0.037 0.441 0.624 0.135 0.586 RESID 107 (Y): 1.576 0.093 -0.335 1.696 0.083 0.257 RESID 108 (A): 1.212 -0.166 0.439 0.621 2.324 -0.417 RESID 109 (L): 0.676 -0.164 0.344 0.135 -0.370 0.223 RESID 110 (K): 0.025 -0.158 -0.336 -0.392 -0.099 -0.048 RESID 111 (R): 1.119 0.060 -1.141 -0.395 -0.321 -0.009 RESID 112 (Q): -0.025 0.182 0.036 -0.823 0.021 0.102 RESID 113 (G): 1.928 ----- -0.293 0.686 ----- 0.131 RESID 114 (R): -0.983 -0.086 -1.118 3.636 0.246 0.056 RESID 115 (T): 1.179 0.229 -1.800 -1.194 1.942 -0.641 RESID 116 (L): -2.244 0.476 -1.687 -2.231 1.166 -0.394 RESID 117 (Y): 5.082 0.296 0.031 -0.389 1.691 0.260 RESID 118 (G): 5.328 ----- -1.224 0.295 ----- -0.123 RESID 119 (F): -1.144 0.243 -1.548 -0.970 1.210 0.406 RESID 120 (G): 3.436 ----- -0.790 0.629 ----- 0.241 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 110 Average Difference: -0.170 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 122 Average Difference: -0.066 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 110 Average Difference: 0.463 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 116 Average Difference: 0.201 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 110 Average Difference: -0.293 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 110 Average Difference: 0.014 +/- 0.385 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 4.067 0.108 RESID 2 (I): CA 61.880 61.880 64.367 -2.487 RESID 2 (I): CB 37.770 37.770 36.785 0.985 RESID 3 (S): N 116.020 116.020 115.588 0.432 RESID 3 (S): HA 4.435 4.435 4.273 0.162 RESID 3 (S): CA 59.590 59.590 61.024 -1.434 RESID 3 (S): CB 63.640 63.640 63.218 0.422 RESID 3 (S): H 7.913 7.913 8.081 -0.168 RESID 4 (K): N 120.030 120.030 119.868 0.162 RESID 4 (K): HA 4.380 4.380 4.180 0.200 RESID 4 (K): CA 56.150 56.150 57.007 -0.856 RESID 4 (K): CB 32.850 32.850 32.721 0.129 RESID 4 (K): H 7.979 7.979 7.742 0.237 RESID 7 (F): HA 4.023 4.023 4.131 -0.108 RESID 7 (F): C 176.700 176.700 176.589 0.111 RESID 7 (F): CA 63.150 63.150 61.557 1.593 RESID 7 (F): CB 39.880 39.880 38.743 1.137 RESID 8 (A): N 121.230 121.230 121.980 -0.750 RESID 8 (A): HA 3.920 3.920 4.068 -0.148 RESID 8 (A): C 178.010 178.010 179.591 -1.581 RESID 8 (A): CA 55.630 55.630 55.336 0.294 RESID 8 (A): CB 17.750 17.750 18.295 -0.545 RESID 8 (A): H 8.715 8.715 8.063 0.652 RESID 9 (R): N 118.910 118.910 118.246 0.664 RESID 9 (R): HA 4.081 4.081 3.931 0.150 RESID 9 (R): C 177.790 177.790 178.831 -1.041 RESID 9 (R): CA 58.700 58.700 59.444 -0.744 RESID 9 (R): CB 30.120 30.120 30.053 0.067 RESID 9 (R): H 7.618 7.618 7.551 0.067 RESID 10 (L): N 120.830 120.830 120.878 -0.048 RESID 10 (L): HA 4.233 4.233 4.002 0.231 RESID 10 (L): C 177.780 177.780 178.784 -1.004 RESID 10 (L): CA 57.680 57.680 58.007 -0.327 RESID 10 (L): CB 41.680 41.680 41.218 0.462 RESID 10 (L): H 7.752 7.752 8.172 -0.420 RESID 11 (V): N 117.150 117.150 119.766 -2.616 RESID 11 (V): HA 3.425 3.425 3.517 -0.092 RESID 11 (V): C 177.830 177.830 178.318 -0.488 RESID 11 (V): CA 66.930 66.930 66.932 -0.002 RESID 11 (V): CB 31.520 31.520 31.017 0.503 RESID 11 (V): H 8.180 8.180 8.672 -0.492 RESID 12 (K): N 121.880 121.880 119.755 2.125 RESID 12 (K): HA 3.998 3.998 3.964 0.034 RESID 12 (K): C 176.790 176.790 179.096 -2.306 RESID 12 (K): CA 58.950 58.950 60.176 -1.226 RESID 12 (K): CB 32.120 32.120 32.020 0.100 RESID 12 (K): H 7.668 7.668 8.565 -0.897 RESID 13 (E): N 118.250 118.250 119.653 -1.403 RESID 13 (E): HA 4.085 4.085 3.934 0.151 RESID 13 (E): C 179.280 179.280 179.002 0.278 RESID 13 (E): CA 59.650 59.650 59.401 0.249 RESID 13 (E): CB 29.770 29.770 29.563 0.207 RESID 13 (E): H 8.149 8.149 7.951 0.198 RESID 14 (V): N 117.450 117.450 119.870 -2.420 RESID 14 (V): HA 4.007 4.007 3.379 0.628 RESID 14 (V): C 178.350 178.350 177.727 0.623 RESID 14 (V): CA 66.220 66.220 66.348 -0.128 RESID 14 (V): CB 31.250 31.250 31.539 -0.289 RESID 14 (V): H 7.974 7.974 8.195 -0.221 RESID 15 (T): N 113.780 113.780 116.226 -2.446 RESID 15 (T): HA 3.771 3.771 3.627 0.144 RESID 15 (T): C 178.190 178.190 176.317 1.873 RESID 15 (T): CA 66.990 66.990 67.039 -0.049 RESID 15 (T): CB 68.590 68.590 68.176 0.414 RESID 15 (T): H 8.569 8.569 8.125 0.444 RESID 16 (D): N 123.420 123.420 121.733 1.687 RESID 16 (D): HA 4.545 4.545 4.393 0.152 RESID 16 (D): C 178.450 178.450 177.904 0.546 RESID 16 (D): CA 57.410 57.410 57.128 0.282 RESID 16 (D): CB 39.880 39.880 39.920 -0.040 RESID 16 (D): H 8.664 8.664 8.237 0.427 RESID 17 (E): N 120.180 120.180 118.561 1.619 RESID 17 (E): HA 4.089 4.089 4.052 0.037 RESID 17 (E): C 178.220 178.220 179.771 -1.551 RESID 17 (E): CA 59.050 59.050 58.978 0.072 RESID 17 (E): CB 28.850 28.850 29.606 -0.756 RESID 17 (E): H 7.705 7.705 7.410 0.295 RESID 18 (F): N 117.450 117.450 117.849 -0.399 RESID 18 (F): HA 4.396 4.396 4.520 -0.124 RESID 18 (F): C 177.130 177.130 177.367 -0.237 RESID 18 (F): CA 60.720 60.720 57.926 2.794 RESID 18 (F): CB 39.880 39.880 38.294 1.586 RESID 18 (F): H 7.911 7.911 7.397 0.514 RESID 19 (T): N 115.450 115.450 113.177 2.273 RESID 19 (T): HA 4.510 4.510 4.386 0.124 RESID 19 (T): C 175.160 175.160 175.224 -0.064 RESID 19 (T): CA 63.880 63.880 63.837 0.043 RESID 19 (T): CB 69.450 69.450 67.877 1.573 RESID 19 (T): H 8.270 8.270 8.710 -0.440 RESID 20 (T): N 114.370 114.370 116.496 -2.126 RESID 20 (T): HA 4.262 4.262 3.995 0.267 RESID 20 (T): C 175.280 175.280 175.071 0.209 RESID 20 (T): CA 63.850 63.850 64.611 -0.761 RESID 20 (T): CB 69.250 69.250 68.534 0.716 RESID 20 (T): H 7.974 7.974 7.322 0.652 RESID 21 (K): N 119.710 119.710 119.567 0.143 RESID 21 (K): HA 4.291 4.291 4.274 0.017 RESID 21 (K): C 176.070 176.070 176.727 -0.657 RESID 21 (K): CA 57.180 57.180 56.445 0.735 RESID 21 (K): CB 32.830 32.830 32.021 0.809 RESID 21 (K): H 7.519 7.519 7.820 -0.301 RESID 22 (D): N 119.020 119.020 121.423 -2.403 RESID 22 (D): HA 4.730 4.730 4.628 0.102 RESID 22 (D): C 175.080 175.080 176.598 -1.518 RESID 22 (D): CA 53.770 53.770 53.451 0.319 RESID 22 (D): CB 39.990 39.990 39.167 0.823 RESID 22 (D): H 7.841 7.841 7.613 0.228 RESID 23 (Q): N 120.720 120.720 117.921 2.799 RESID 23 (Q): HA 4.425 4.425 4.121 0.304 RESID 23 (Q): C 175.860 175.860 176.463 -0.603 RESID 23 (Q): CA 57.530 57.530 58.074 -0.544 RESID 23 (Q): CB 29.050 29.050 28.892 0.158 RESID 23 (Q): H 8.313 8.313 8.457 -0.144 RESID 24 (D): N 119.150 119.150 114.587 4.563 RESID 24 (D): HA 4.655 4.655 4.677 -0.022 RESID 24 (D): C 174.840 174.840 174.652 0.188 RESID 24 (D): CA 54.560 54.560 53.805 0.755 RESID 24 (D): CB 41.290 41.290 41.888 -0.598 RESID 24 (D): H 8.313 8.313 8.230 0.083 RESID 25 (L): N 121.240 121.240 120.705 0.535 RESID 25 (L): HA 4.602 4.602 4.256 0.346 RESID 25 (L): C 176.550 176.550 176.847 -0.297 RESID 25 (L): CA 55.060 55.060 55.414 -0.354 RESID 25 (L): CB 43.520 43.520 42.900 0.620 RESID 25 (L): H 7.572 7.572 7.756 -0.184 RESID 26 (R): N 123.560 123.560 119.732 3.828 RESID 26 (R): HA 4.787 4.787 4.679 0.108 RESID 26 (R): C 174.040 174.040 174.385 -0.345 RESID 26 (R): CA 54.010 54.010 55.018 -1.008 RESID 26 (R): CB 33.170 33.170 33.338 -0.168 RESID 26 (R): H 8.385 8.385 8.362 0.023 RESID 27 (W): N 121.230 121.230 125.799 -4.569 RESID 27 (W): HA 4.608 4.608 4.868 -0.260 RESID 27 (W): C 176.280 176.280 176.549 -0.269 RESID 27 (W): CA 56.110 56.110 56.972 -0.862 RESID 27 (W): CB 30.350 30.350 29.725 0.625 RESID 27 (W): H 8.824 8.824 8.817 0.007 RESID 28 (Q): N 122.270 122.270 124.700 -2.430 RESID 28 (Q): HA 4.163 4.163 4.639 -0.476 RESID 28 (Q): C 176.280 176.280 177.377 -1.097 RESID 28 (Q): CA 56.850 56.850 54.491 2.359 RESID 28 (Q): CB 32.830 32.830 29.429 3.401 RESID 28 (Q): H 8.427 8.427 7.962 0.465 RESID 29 (S): HA 4.276 4.276 4.239 0.037 RESID 29 (S): CA 63.180 63.180 61.292 1.888 RESID 29 (S): CB 62.930 62.930 62.890 0.040 RESID 30 (M): HA 4.430 4.430 4.396 0.034 RESID 30 (M): C 178.450 178.450 178.113 0.337 RESID 30 (M): CA 57.760 57.760 56.818 0.942 RESID 30 (M): CB 32.120 32.120 30.910 1.210 RESID 31 (A): N 122.750 122.750 123.118 -0.368 RESID 31 (A): HA 4.015 4.015 3.901 0.114 RESID 31 (A): C 178.090 178.090 179.988 -1.898 RESID 31 (A): CA 55.430 55.430 55.050 0.380 RESID 31 (A): CB 18.590 18.590 17.646 0.944 RESID 31 (A): H 7.619 7.619 7.803 -0.184 RESID 32 (I): N 117.950 117.950 118.219 -0.269 RESID 32 (I): HA 3.691 3.691 3.739 -0.048 RESID 32 (I): C 178.410 178.410 177.778 0.632 RESID 32 (I): CA 63.290 63.290 65.156 -1.866 RESID 32 (I): CB 36.120 36.120 37.871 -1.752 RESID 32 (I): H 7.503 7.503 7.306 0.197 RESID 33 (M): N 118.790 118.790 118.550 0.240 RESID 33 (M): HA 4.269 4.269 4.133 0.136 RESID 33 (M): C 177.970 177.970 178.556 -0.586 RESID 33 (M): CA 57.670 57.670 57.356 0.314 RESID 33 (M): CB 32.040 32.040 31.031 1.009 RESID 33 (M): H 8.034 8.034 7.772 0.262 RESID 34 (A): N 122.470 122.470 122.220 0.250 RESID 34 (A): HA 3.944 3.944 4.067 -0.123 RESID 34 (A): C 179.680 179.680 179.279 0.401 RESID 34 (A): CA 55.290 55.290 55.505 -0.215 RESID 34 (A): CB 17.050 17.050 18.069 -1.019 RESID 34 (A): H 8.007 8.007 8.506 -0.499 RESID 35 (L): N 118.310 118.310 119.548 -1.238 RESID 35 (L): HA 3.945 3.945 4.134 -0.189 RESID 35 (L): C 179.630 179.630 179.381 0.249 RESID 35 (L): CA 57.880 57.880 58.211 -0.331 RESID 35 (L): CB 42.710 42.710 41.473 1.237 RESID 35 (L): H 8.003 8.003 7.328 0.675 RESID 36 (Q): N 122.480 122.480 117.901 4.579 RESID 36 (Q): HA 3.718 3.718 4.021 -0.303 RESID 36 (Q): C 177.850 177.850 178.959 -1.109 RESID 36 (Q): CA 60.150 60.150 58.826 1.324 RESID 36 (Q): CB 28.150 28.150 28.067 0.083 RESID 36 (Q): H 8.532 8.532 7.912 0.620 RESID 37 (E): N 120.790 120.790 119.702 1.088 RESID 37 (E): HA 4.043 4.043 4.088 -0.045 RESID 37 (E): C 179.190 179.190 178.849 0.341 RESID 37 (E): CA 59.650 59.650 58.882 0.768 RESID 37 (E): CB 28.120 28.120 29.294 -1.174 RESID 37 (E): H 8.562 8.562 8.349 0.213 RESID 38 (A): N 121.430 121.430 123.130 -1.700 RESID 38 (A): HA 4.228 4.228 3.850 0.378 RESID 38 (A): C 179.740 179.740 179.699 0.041 RESID 38 (A): CA 54.550 54.550 55.459 -0.909 RESID 38 (A): CB 19.050 19.050 18.267 0.782 RESID 38 (A): H 8.626 8.626 8.587 0.039 RESID 39 (S): N 115.350 115.350 114.474 0.876 RESID 39 (S): HA 4.159 4.159 4.221 -0.062 RESID 39 (S): C 174.490 174.490 177.127 -2.637 RESID 39 (S): CA 62.550 62.550 61.897 0.653 RESID 39 (S): CB 64.580 64.580 63.205 1.375 RESID 39 (S): H 8.160 8.160 8.020 0.140 RESID 40 (E): N 123.380 123.380 121.373 2.007 RESID 40 (E): HA 3.545 3.545 4.179 -0.634 RESID 40 (E): C 177.080 177.080 178.490 -1.410 RESID 40 (E): CA 59.890 59.890 58.903 0.987 RESID 40 (E): CB 28.150 28.150 28.827 -0.677 RESID 40 (E): H 7.632 7.632 8.022 -0.390 RESID 41 (A): N 120.090 120.090 122.693 -2.603 RESID 41 (A): HA 4.007 4.007 4.064 -0.057 RESID 41 (A): C 180.370 180.370 179.395 0.975 RESID 41 (A): CA 54.930 54.930 54.706 0.224 RESID 41 (A): CB 18.150 18.150 17.965 0.184 RESID 41 (A): H 7.860 7.860 8.438 -0.578 RESID 42 (Y): N 120.400 120.400 119.829 0.571 RESID 42 (Y): HA 3.970 3.970 4.046 -0.076 RESID 42 (Y): C 177.220 177.220 177.566 -0.346 RESID 42 (Y): CA 60.350 60.350 61.839 -1.488 RESID 42 (Y): CB 38.450 38.450 38.548 -0.098 RESID 42 (Y): H 8.266 8.266 8.036 0.230 RESID 43 (L): N 119.630 119.630 119.323 0.307 RESID 43 (L): HA 3.812 3.812 3.853 -0.041 RESID 43 (L): C 177.790 177.790 178.728 -0.938 RESID 43 (L): CA 57.530 57.530 58.192 -0.662 RESID 43 (L): CB 41.990 41.990 41.849 0.141 RESID 43 (L): H 8.080 8.080 7.782 0.298 RESID 44 (V): N 118.320 118.320 118.781 -0.461 RESID 44 (V): HA 3.450 3.450 3.558 -0.108 RESID 44 (V): C 177.960 177.960 178.214 -0.254 RESID 44 (V): CA 67.150 67.150 66.852 0.298 RESID 44 (V): CB 31.250 31.250 30.682 0.568 RESID 44 (V): H 8.415 8.415 8.448 -0.033 RESID 45 (G): N 106.020 106.020 107.845 -1.825 RESID 45 (G): C 176.070 176.070 175.758 0.312 RESID 45 (G): CA 47.410 47.410 46.749 0.661 RESID 45 (G): H 7.747 7.747 8.163 -0.416 RESID 46 (L): N 122.340 122.340 123.457 -1.117 RESID 46 (L): HA 4.002 4.002 3.914 0.088 RESID 46 (L): C 179.520 179.520 178.384 1.136 RESID 46 (L): CA 57.410 57.410 57.179 0.231 RESID 46 (L): CB 42.350 42.350 41.856 0.494 RESID 46 (L): H 7.802 7.802 7.740 0.062 RESID 47 (L): N 118.450 118.450 120.447 -1.997 RESID 47 (L): HA 4.169 4.169 3.901 0.268 RESID 47 (L): C 178.210 178.210 178.730 -0.520 RESID 47 (L): CA 56.950 56.950 58.499 -1.550 RESID 47 (L): CB 41.850 41.850 41.552 0.298 RESID 47 (L): H 8.082 8.082 8.578 -0.496 RESID 48 (E): N 116.980 116.980 117.292 -0.312 RESID 48 (E): HA 4.142 4.142 4.082 0.060 RESID 48 (E): C 177.120 177.120 178.497 -1.377 RESID 48 (E): CA 57.450 57.450 58.688 -1.238 RESID 48 (E): CB 30.010 30.010 29.609 0.401 RESID 48 (E): H 7.870 7.870 8.353 -0.483 RESID 49 (H): N 114.660 114.660 116.529 -1.869 RESID 49 (H): HA 4.878 4.878 4.636 0.242 RESID 49 (H): C 174.070 174.070 177.543 -3.473 RESID 49 (H): CA 55.760 55.760 56.998 -1.238 RESID 49 (H): CB 29.880 29.880 30.908 -1.028 RESID 49 (H): H 7.833 7.833 7.713 0.120 RESID 50 (T): N 113.050 113.050 115.611 -2.561 RESID 50 (T): HA 4.571 4.571 4.134 0.437 RESID 50 (T): C 173.390 173.390 176.246 -2.856 RESID 50 (T): CA 61.880 61.880 65.334 -3.454 RESID 50 (T): CB 70.350 70.350 68.533 1.817 RESID 50 (T): H 7.871 7.871 8.753 -0.882 RESID 51 (N): N 119.760 119.760 119.837 -0.077 RESID 51 (N): HA 4.868 4.868 4.637 0.231 RESID 51 (N): C 175.440 175.440 177.186 -1.746 RESID 51 (N): CA 52.870 52.870 55.133 -2.264 RESID 51 (N): CB 38.470 38.470 37.586 0.885 RESID 51 (N): H 8.477 8.477 7.953 0.524 RESID 52 (L): N 121.360 121.360 120.057 1.303 RESID 52 (L): HA 4.144 4.144 4.276 -0.132 RESID 52 (L): C 177.440 177.440 178.263 -0.823 RESID 52 (L): CA 56.880 56.880 56.119 0.761 RESID 52 (L): CB 42.240 42.240 41.595 0.645 RESID 52 (L): H 8.089 8.089 7.364 0.725 RESID 53 (L): N 119.350 119.350 120.436 -1.086 RESID 53 (L): HA 4.255 4.255 4.034 0.221 RESID 53 (L): C 177.360 177.360 177.861 -0.501 RESID 53 (L): CA 56.010 56.010 57.266 -1.256 RESID 53 (L): CB 41.770 41.770 41.270 0.500 RESID 53 (L): H 8.165 8.165 7.551 0.614 RESID 54 (A): N 122.310 122.310 120.368 1.942 RESID 54 (A): HA 4.222 4.222 4.302 -0.080 RESID 54 (A): C 177.620 177.620 178.924 -1.304 RESID 54 (A): CA 53.250 53.250 54.013 -0.763 RESID 54 (A): CB 18.820 18.820 18.433 0.387 RESID 54 (A): H 7.969 7.969 7.453 0.516 RESID 55 (L): N 117.930 117.930 117.334 0.596 RESID 55 (L): HA 4.233 4.233 3.992 0.241 RESID 55 (L): C 176.740 176.740 178.349 -1.609 RESID 55 (L): CA 55.420 55.420 57.128 -1.708 RESID 55 (L): CB 42.350 42.350 42.233 0.117 RESID 55 (L): H 7.696 7.696 7.472 0.224 RESID 56 (H): N 117.120 117.120 114.683 2.437 RESID 56 (H): HA 4.665 4.665 4.623 0.042 RESID 56 (H): C 174.150 174.150 174.365 -0.215 RESID 56 (H): CA 55.420 55.420 56.166 -0.747 RESID 56 (H): CB 29.250 29.250 33.376 -4.126 RESID 56 (H): H 8.196 8.196 7.847 0.349 RESID 57 (L): N 120.690 120.690 122.538 -1.848 RESID 57 (L): HA 4.414 4.414 4.705 -0.291 RESID 57 (L): C 175.760 175.760 174.886 0.874 RESID 57 (L): CA 55.410 55.410 53.899 1.511 RESID 57 (L): CB 42.470 42.470 44.360 -1.890 RESID 57 (L): H 7.989 7.989 8.414 -0.425 RESID 58 (V): N 119.740 119.740 127.364 -7.624 RESID 58 (V): HA 4.485 4.485 4.291 0.194 RESID 58 (V): C 173.880 173.880 173.845 0.035 RESID 58 (V): CA 59.520 59.520 59.044 0.476 RESID 58 (V): CB 32.710 32.710 32.282 0.428 RESID 58 (V): H 7.848 7.848 8.341 -0.493 RESID 59 (P): HA 4.449 4.449 4.376 0.073 RESID 59 (P): C 174.250 174.250 175.554 -1.304 RESID 59 (P): CA 63.200 63.200 63.440 -0.240 RESID 59 (P): CB 32.120 32.120 32.116 0.004 RESID 60 (R): N 121.450 121.450 123.273 -1.823 RESID 60 (R): HA 4.335 4.335 4.453 -0.118 RESID 60 (R): C 176.620 176.620 175.591 1.029 RESID 60 (R): CA 56.460 56.460 54.600 1.860 RESID 60 (R): CB 30.720 30.720 30.945 -0.225 RESID 60 (R): H 8.397 8.397 8.337 0.060 RESID 61 (G): N 110.770 110.770 108.012 2.758 RESID 61 (G): C 174.090 174.090 175.289 -1.199 RESID 61 (G): CA 45.650 45.650 45.266 0.385 RESID 61 (G): H 8.541 8.541 8.409 0.132 RESID 62 (S): N 115.890 115.890 116.170 -0.280 RESID 62 (S): HA 4.470 4.470 4.286 0.184 RESID 62 (S): C 174.270 174.270 175.524 -1.254 RESID 62 (S): CA 58.750 58.750 60.083 -1.333 RESID 62 (S): CB 64.100 64.100 63.454 0.646 RESID 62 (S): H 8.145 8.145 8.382 -0.237 RESID 63 (K): N 122.680 122.680 117.484 5.196 RESID 63 (K): HA 4.372 4.372 4.121 0.251 RESID 63 (K): C 175.950 175.950 177.051 -1.101 RESID 63 (K): CA 56.120 56.120 57.226 -1.106 RESID 63 (K): CB 32.830 32.830 32.149 0.681 RESID 63 (K): H 8.336 8.336 8.008 0.328 RESID 64 (R): N 120.930 120.930 121.123 -0.193 RESID 64 (R): HA 4.395 4.395 4.326 0.069 RESID 64 (R): C 175.550 175.550 175.271 0.279 RESID 64 (R): CA 56.350 56.350 55.626 0.724 RESID 64 (R): CB 30.950 30.950 30.046 0.905 RESID 64 (R): H 8.187 8.187 7.371 0.816 RESID 65 (I): N 121.120 121.120 126.892 -5.772 RESID 65 (I): HA 4.255 4.255 4.398 -0.143 RESID 65 (I): C 175.880 175.880 176.217 -0.337 RESID 65 (I): CA 61.170 61.170 59.896 1.274 RESID 65 (I): CB 38.820 38.820 35.942 2.878 RESID 65 (I): H 8.165 8.165 8.550 -0.385 RESID 66 (S): N 120.720 120.720 122.266 -1.546 RESID 66 (S): HA 4.511 4.511 4.573 -0.062 RESID 66 (S): C 174.490 174.490 175.372 -0.882 RESID 66 (S): CA 58.580 58.580 58.459 0.121 RESID 66 (S): CB 64.110 64.110 64.761 -0.651 RESID 66 (S): H 8.346 8.346 8.636 -0.290 RESID 67 (G): N 110.050 110.050 111.696 -1.646 RESID 67 (G): C 175.840 175.840 173.494 2.346 RESID 67 (G): CA 45.480 45.480 44.633 0.847 RESID 67 (G): H 8.275 8.275 7.981 0.294 RESID 68 (L): N 120.990 120.990 125.147 -4.157 RESID 68 (L): HA 4.492 4.492 4.319 0.173 RESID 68 (L): C 177.450 177.450 177.857 -0.407 RESID 68 (L): CA 55.410 55.410 55.150 0.260 RESID 68 (L): CB 42.710 42.710 42.259 0.451 RESID 68 (L): H 8.057 8.057 8.712 -0.655 RESID 70 (Y): HA 4.039 4.039 4.270 -0.231 RESID 70 (Y): CA 61.650 61.650 61.635 0.015 RESID 70 (Y): CB 38.250 38.250 37.587 0.663 RESID 71 (E): N 117.580 117.580 119.821 -2.241 RESID 71 (E): HA 4.173 4.173 4.006 0.167 RESID 71 (E): CA 60.120 60.120 60.181 -0.061 RESID 71 (E): CB 29.080 29.080 29.170 -0.090 RESID 71 (E): H 8.999 8.999 8.802 0.197 RESID 72 (E): N 119.620 119.620 119.529 0.091 RESID 72 (E): HA 4.165 4.165 4.060 0.105 RESID 72 (E): C 178.090 178.090 179.453 -1.363 RESID 72 (E): CA 58.350 58.350 59.345 -0.995 RESID 72 (E): CB 29.880 29.880 29.739 0.141 RESID 72 (E): H 7.760 7.760 7.806 -0.046 RESID 73 (V): N 117.510 117.510 119.798 -2.288 RESID 73 (V): HA 3.757 3.757 3.706 0.051 RESID 73 (V): C 176.620 176.620 178.054 -1.434 RESID 73 (V): CA 65.450 65.450 66.680 -1.230 RESID 73 (V): CB 31.540 31.540 31.437 0.103 RESID 73 (V): H 7.869 7.869 7.986 -0.117 RESID 74 (R): N 120.440 120.440 120.002 0.438 RESID 74 (R): HA 3.649 3.649 4.036 -0.387 RESID 74 (R): C 176.860 176.860 178.689 -1.829 RESID 74 (R): CA 59.950 59.950 59.971 -0.021 RESID 74 (R): CB 30.070 30.070 30.055 0.015 RESID 74 (R): H 8.335 8.335 8.447 -0.112 RESID 75 (A): N 119.490 119.490 121.986 -2.496 RESID 75 (A): HA 4.157 4.157 4.253 -0.096 RESID 75 (A): C 180.380 180.380 179.755 0.625 RESID 75 (A): CA 55.540 55.540 54.849 0.691 RESID 75 (A): CB 18.320 18.320 18.353 -0.033 RESID 75 (A): H 7.725 7.725 8.339 -0.614 RESID 76 (V): N 116.910 116.910 119.196 -2.286 RESID 76 (V): HA 4.125 4.125 3.784 0.341 RESID 76 (V): C 178.340 178.340 177.420 0.920 RESID 76 (V): CA 64.950 64.950 65.484 -0.534 RESID 76 (V): CB 31.820 31.820 32.010 -0.190 RESID 76 (V): H 7.814 7.814 7.954 -0.140 RESID 77 (L): N 121.020 121.020 120.845 0.175 RESID 77 (L): HA 4.425 4.425 3.899 0.526 RESID 77 (L): C 177.930 177.930 178.329 -0.399 RESID 77 (L): CA 57.250 57.250 58.149 -0.899 RESID 77 (L): CB 43.010 43.010 41.499 1.511 RESID 77 (L): H 8.389 8.389 8.253 0.136 RESID 78 (K): N 120.530 120.530 120.348 0.182 RESID 78 (K): HA 3.907 3.907 4.068 -0.161 RESID 78 (K): C 177.320 177.320 178.362 -1.042 RESID 78 (K): CA 61.350 61.350 60.617 0.733 RESID 78 (K): CB 32.450 32.450 32.093 0.357 RESID 78 (K): H 8.757 8.757 8.339 0.418 RESID 79 (S): N 113.040 113.040 115.077 -2.037 RESID 79 (S): HA 4.270 4.270 4.126 0.144 RESID 79 (S): C 177.320 177.320 176.543 0.777 RESID 79 (S): CA 62.250 62.250 61.520 0.730 RESID 79 (S): CB 63.050 63.050 62.984 0.066 RESID 79 (S): H 8.055 8.055 7.674 0.381 RESID 80 (F): N 123.520 123.520 123.172 0.348 RESID 80 (F): HA 4.255 4.255 4.166 0.089 RESID 80 (F): C 176.480 176.480 176.966 -0.486 RESID 80 (F): CA 60.650 60.650 61.236 -0.586 RESID 80 (F): CB 39.450 39.450 38.941 0.509 RESID 80 (F): H 7.734 7.734 8.007 -0.273 RESID 81 (L): N 119.370 119.370 119.784 -0.414 RESID 81 (L): HA 3.558 3.558 3.382 0.176 RESID 81 (L): C 178.280 178.280 179.051 -0.771 RESID 81 (L): CA 57.650 57.650 58.261 -0.611 RESID 81 (L): CB 42.750 42.750 41.487 1.263 RESID 81 (L): H 8.693 8.693 9.036 -0.343 RESID 82 (E): N 118.350 118.350 118.678 -0.328 RESID 82 (E): HA 3.785 3.785 3.890 -0.105 RESID 82 (E): C 177.870 177.870 179.156 -1.286 RESID 82 (E): CA 60.550 60.550 59.448 1.102 RESID 82 (E): CB 29.280 29.280 28.905 0.375 RESID 82 (E): H 8.869 8.869 8.693 0.176 RESID 83 (S): N 113.610 113.610 115.308 -1.698 RESID 83 (S): HA 4.165 4.165 4.141 0.024 RESID 83 (S): C 177.830 177.830 176.830 1.000 RESID 83 (S): CA 61.150 61.150 61.570 -0.420 RESID 83 (S): CB 62.750 62.750 62.884 -0.134 RESID 83 (S): H 7.474 7.474 8.240 -0.766 RESID 84 (V): N 121.040 121.040 122.399 -1.359 RESID 84 (V): HA 3.660 3.660 3.520 0.140 RESID 84 (V): C 179.270 179.270 178.044 1.226 RESID 84 (V): CA 65.750 65.750 66.699 -0.949 RESID 84 (V): CB 32.030 32.030 31.394 0.636 RESID 84 (V): H 7.668 7.668 8.046 -0.378 RESID 85 (I): N 123.350 123.350 119.689 3.661 RESID 85 (I): HA 3.537 3.537 3.560 -0.023 RESID 85 (I): C 176.550 176.550 177.967 -1.417 RESID 85 (I): CA 66.710 66.710 65.522 1.188 RESID 85 (I): CB 36.210 36.210 37.487 -1.277 RESID 85 (I): H 9.086 9.086 7.864 1.222 RESID 86 (R): N 120.150 120.150 119.664 0.486 RESID 86 (R): HA 3.802 3.802 3.912 -0.110 RESID 86 (R): C 178.920 178.920 178.758 0.162 RESID 86 (R): CA 59.980 59.980 60.211 -0.231 RESID 86 (R): CB 29.650 29.650 29.983 -0.333 RESID 86 (R): H 8.125 8.125 7.745 0.380 RESID 87 (D): N 118.810 118.810 119.793 -0.983 RESID 87 (D): HA 4.537 4.537 4.515 0.022 RESID 87 (D): C 178.050 178.050 178.892 -0.842 RESID 87 (D): CA 57.140 57.140 57.000 0.140 RESID 87 (D): CB 40.520 40.520 40.187 0.333 RESID 87 (D): H 7.668 7.668 8.386 -0.718 RESID 88 (S): N 119.350 119.350 117.774 1.576 RESID 88 (S): HA 4.166 4.166 4.739 -0.573 RESID 88 (S): C 175.350 175.350 176.674 -1.324 RESID 88 (S): CA 57.170 57.170 62.051 -4.881 RESID 88 (S): CB 64.050 64.050 63.284 0.766 RESID 88 (S): H 8.506 8.506 8.367 0.139 RESID 89 (V): N 121.240 121.240 122.642 -1.402 RESID 89 (V): HA 3.611 3.611 3.923 -0.312 RESID 89 (V): C 177.440 177.440 178.256 -0.816 RESID 89 (V): CA 65.990 65.990 66.568 -0.578 RESID 89 (V): CB 31.240 31.240 31.519 -0.279 RESID 89 (V): H 8.505 8.505 8.756 -0.251 RESID 90 (T): N 117.040 117.040 117.511 -0.471 RESID 90 (T): HA 4.013 4.013 3.993 0.020 RESID 90 (T): C 177.410 177.410 176.818 0.592 RESID 90 (T): CA 66.550 66.550 67.129 -0.579 RESID 90 (T): CB 68.220 68.220 68.743 -0.523 RESID 90 (T): H 8.016 8.016 7.554 0.462 RESID 91 (Y): N 122.770 122.770 120.391 2.379 RESID 91 (Y): HA 4.162 4.162 4.411 -0.249 RESID 91 (Y): C 178.180 178.180 178.432 -0.252 RESID 91 (Y): CA 62.470 62.470 61.272 1.198 RESID 91 (Y): CB 38.030 38.030 38.051 -0.021 RESID 91 (Y): H 7.822 7.822 8.205 -0.383 RESID 92 (T): N 119.350 119.350 113.663 5.687 RESID 92 (T): HA 3.678 3.678 4.007 -0.329 RESID 92 (T): C 175.880 175.880 177.079 -1.199 RESID 92 (T): CA 67.390 67.390 66.621 0.769 RESID 92 (T): CB 69.190 69.190 68.672 0.518 RESID 92 (T): H 8.160 8.160 8.856 -0.696 RESID 93 (E): N 118.840 118.840 122.325 -3.485 RESID 93 (E): HA 4.238 4.238 3.991 0.247 RESID 93 (E): C 181.340 181.340 179.255 2.085 RESID 93 (E): CA 58.290 58.290 59.436 -1.146 RESID 93 (E): CB 28.890 28.890 29.387 -0.497 RESID 93 (E): H 8.514 8.514 8.839 -0.325 RESID 94 (H): N 120.870 120.870 120.218 0.652 RESID 94 (H): HA 4.465 4.465 4.383 0.082 RESID 94 (H): C 175.390 175.390 175.757 -0.367 RESID 94 (H): CA 58.250 58.250 59.014 -0.764 RESID 94 (H): CB 28.110 28.110 30.089 -1.979 RESID 94 (H): H 8.531 8.531 8.173 0.358 RESID 95 (A): N 121.010 121.010 119.483 1.527 RESID 95 (A): HA 4.335 4.335 4.492 -0.157 RESID 95 (A): C 175.380 175.380 175.817 -0.437 RESID 95 (A): CA 51.750 51.750 51.507 0.243 RESID 95 (A): CB 18.710 18.710 19.374 -0.664 RESID 95 (A): H 7.525 7.525 7.666 -0.141 RESID 96 (K): N 115.990 115.990 114.836 1.154 RESID 96 (K): HA 3.955 3.955 3.853 0.102 RESID 96 (K): C 175.020 175.020 176.110 -1.090 RESID 96 (K): CA 56.590 56.590 57.407 -0.817 RESID 96 (K): CB 28.650 28.650 29.085 -0.435 RESID 96 (K): H 8.232 8.232 8.157 0.075 RESID 97 (R): N 116.850 116.850 119.554 -2.704 RESID 97 (R): HA 4.651 4.651 4.376 0.275 RESID 97 (R): C 175.250 175.250 175.692 -0.442 RESID 97 (R): CA 55.010 55.010 55.199 -0.189 RESID 97 (R): CB 35.170 35.170 32.264 2.906 RESID 97 (R): H 7.685 7.685 8.367 -0.682 RESID 98 (K): N 115.990 115.990 120.968 -4.978 RESID 98 (K): HA 4.409 4.409 4.579 -0.170 RESID 98 (K): C 174.320 174.320 174.610 -0.290 RESID 98 (K): CA 54.500 54.500 55.755 -1.255 RESID 98 (K): CB 33.590 33.590 32.428 1.162 RESID 98 (K): H 8.232 8.232 8.367 -0.135 RESID 99 (T): N 114.310 114.310 114.763 -0.453 RESID 99 (T): HA 4.769 4.769 4.824 -0.055 RESID 99 (T): C 172.170 172.170 172.831 -0.661 RESID 99 (T): CA 60.510 60.510 61.547 -1.036 RESID 99 (T): CB 70.180 70.180 72.279 -2.099 RESID 99 (T): H 6.768 6.768 7.893 -1.125 RESID 100 (V): N 128.820 128.820 124.608 4.212 RESID 100 (V): HA 3.987 3.987 4.166 -0.179 RESID 100 (V): C 175.690 175.690 174.763 0.927 RESID 100 (V): CA 61.950 61.950 60.021 1.929 RESID 100 (V): CB 32.290 32.290 31.844 0.446 RESID 100 (V): H 8.690 8.690 9.109 -0.419 RESID 101 (T): N 118.310 118.310 116.150 2.160 RESID 101 (T): HA 4.798 4.798 4.679 0.119 RESID 101 (T): C 176.460 176.460 175.084 1.376 RESID 101 (T): CA 59.990 59.990 59.702 0.289 RESID 101 (T): CB 72.550 72.550 71.962 0.588 RESID 101 (T): H 9.263 9.263 8.205 1.058 RESID 102 (S): N 115.810 115.810 118.797 -2.987 RESID 102 (S): HA 3.913 3.913 4.074 -0.161 RESID 102 (S): C 175.210 175.210 176.328 -1.118 RESID 102 (S): CA 61.850 61.850 61.179 0.671 RESID 102 (S): CB 61.850 61.850 62.695 -0.845 RESID 102 (S): H 9.148 9.148 8.803 0.345 RESID 103 (L): N 121.540 121.540 122.708 -1.168 RESID 103 (L): HA 3.965 3.965 3.876 0.089 RESID 103 (L): C 177.780 177.780 178.107 -0.327 RESID 103 (L): CA 57.630 57.630 58.030 -0.400 RESID 103 (L): CB 41.430 41.430 41.213 0.217 RESID 103 (L): H 7.389 7.389 7.679 -0.290 RESID 104 (D): N 120.260 120.260 118.396 1.864 RESID 104 (D): HA 4.240 4.240 3.691 0.549 RESID 104 (D): C 177.230 177.230 178.384 -1.154 RESID 104 (D): CA 58.140 58.140 56.574 1.566 RESID 104 (D): CB 41.050 41.050 40.468 0.582 RESID 104 (D): H 7.240 7.240 7.376 -0.136 RESID 105 (V): N 118.230 118.230 120.249 -2.019 RESID 105 (V): HA 4.025 4.025 3.673 0.352 RESID 105 (V): C 177.550 177.550 178.113 -0.563 RESID 105 (V): CA 65.270 65.270 66.486 -1.216 RESID 105 (V): CB 31.570 31.570 31.378 0.192 RESID 105 (V): H 7.150 7.150 7.607 -0.457 RESID 106 (V): N 120.450 120.450 120.270 0.180 RESID 106 (V): HA 3.512 3.512 3.647 -0.135 RESID 106 (V): C 178.520 178.520 178.518 0.002 RESID 106 (V): CA 67.440 67.440 66.739 0.701 RESID 106 (V): CB 31.770 31.770 31.192 0.578 RESID 106 (V): H 8.380 8.380 8.010 0.370 RESID 107 (Y): N 120.160 120.160 118.957 1.203 RESID 107 (Y): HA 4.113 4.113 4.111 0.002 RESID 107 (Y): C 177.950 177.950 177.991 -0.041 RESID 107 (Y): CA 60.150 60.150 59.155 0.995 RESID 107 (Y): CB 36.210 36.210 36.006 0.204 RESID 107 (Y): H 8.246 8.246 7.925 0.321 RESID 108 (A): N 123.660 123.660 122.505 1.155 RESID 108 (A): HA 4.018 4.018 4.191 -0.173 RESID 108 (A): C 180.350 180.350 179.908 0.442 RESID 108 (A): CA 55.670 55.670 55.002 0.668 RESID 108 (A): CB 20.650 20.650 18.442 2.208 RESID 108 (A): H 7.912 7.912 8.229 -0.317 RESID 109 (L): N 119.820 119.820 118.973 0.847 RESID 109 (L): HA 3.887 3.887 4.052 -0.165 RESID 109 (L): C 179.290 179.290 178.995 0.295 RESID 109 (L): CA 57.870 57.870 57.648 0.222 RESID 109 (L): CB 41.430 41.430 41.862 -0.432 RESID 109 (L): H 8.727 8.727 8.457 0.270 RESID 110 (K): N 120.420 120.420 119.843 0.577 RESID 110 (K): HA 4.158 4.158 4.317 -0.159 RESID 110 (K): C 179.470 179.470 179.702 -0.232 RESID 110 (K): CA 58.850 58.850 59.346 -0.497 RESID 110 (K): CB 32.050 32.050 32.557 -0.507 RESID 110 (K): H 8.180 8.180 8.348 -0.168 RESID 111 (R): N 119.820 119.820 117.143 2.677 RESID 111 (R): HA 4.142 4.142 4.236 -0.094 RESID 111 (R): C 177.240 177.240 178.464 -1.224 RESID 111 (R): CA 58.150 58.150 58.121 0.029 RESID 111 (R): CB 29.810 29.810 29.652 0.158 RESID 111 (R): H 7.765 7.765 7.896 -0.131 RESID 112 (Q): N 116.120 116.120 118.732 -2.612 RESID 112 (Q): HA 4.435 4.435 4.265 0.170 RESID 112 (Q): C 176.060 176.060 176.606 -0.546 RESID 112 (Q): CA 55.550 55.550 56.844 -1.294 RESID 112 (Q): CB 28.760 28.760 29.234 -0.474 RESID 112 (Q): H 7.856 7.856 7.705 0.151 RESID 113 (G): N 108.070 108.070 106.688 1.382 RESID 113 (G): C 174.240 174.240 173.969 0.271 RESID 113 (G): CA 45.953 45.953 44.758 1.195 RESID 113 (G): H 8.048 8.048 7.720 0.328 RESID 114 (R): N 119.710 119.710 120.000 -0.290 RESID 114 (R): HA 4.565 4.565 4.680 -0.115 RESID 114 (R): C 175.490 175.490 176.491 -1.001 RESID 114 (R): CA 57.950 57.950 54.946 3.004 RESID 114 (R): CB 31.510 31.510 32.545 -1.035 RESID 114 (R): H 8.116 8.116 7.522 0.594 RESID 115 (T): N 114.890 114.890 111.776 3.114 RESID 115 (T): HA 4.262 4.262 3.764 0.498 RESID 115 (T): C 173.460 173.460 173.676 -0.216 RESID 115 (T): CA 61.820 61.820 63.067 -1.247 RESID 115 (T): CB 70.050 70.050 68.155 1.895 RESID 115 (T): H 8.143 8.143 8.571 -0.428 RESID 116 (L): N 124.070 124.070 119.905 4.165 RESID 116 (L): HA 4.425 4.425 4.194 0.231 RESID 116 (L): C 175.830 175.830 177.910 -2.080 RESID 116 (L): CA 54.760 54.760 55.721 -0.961 RESID 116 (L): CB 43.280 43.280 42.606 0.674 RESID 116 (L): H 8.143 8.143 7.549 0.594 RESID 117 (Y): N 121.630 121.630 121.191 0.439 RESID 117 (Y): HA 4.550 4.550 4.579 -0.029 RESID 117 (Y): C 175.830 175.830 176.439 -0.609 RESID 117 (Y): CA 58.140 58.140 58.256 -0.116 RESID 117 (Y): CB 38.850 38.850 39.034 -0.184 RESID 117 (Y): H 8.213 8.213 8.410 -0.197 RESID 118 (G): N 110.050 110.050 105.204 4.846 RESID 118 (G): C 173.660 173.660 174.840 -1.180 RESID 118 (G): CA 45.470 45.470 45.204 0.266 RESID 118 (G): H 8.275 8.275 8.065 0.210 RESID 119 (F): N 119.610 119.610 120.943 -1.333 RESID 119 (F): HA 4.612 4.612 4.490 0.122 RESID 119 (F): C 175.280 175.280 177.300 -2.020 RESID 119 (F): CA 58.060 58.060 59.941 -1.881 RESID 119 (F): CB 40.050 40.050 39.335 0.715 RESID 119 (F): H 8.033 8.033 8.088 -0.055 RESID 120 (G): N 110.930 110.930 107.211 3.719 RESID 120 (G): C 173.050 173.050 174.254 -1.204 RESID 120 (G): CA 45.650 45.650 44.618 1.032 RESID 120 (G): H 8.334 8.334 8.004 0.330 N HA C CA CB H RESID 3 (S): 0.432 0.162 ----- -1.434 0.422 -0.168 RESID 4 (K): 0.162 0.200 ----- -0.856 0.129 0.237 RESID 7 (F): ----- -0.108 0.111 1.593 1.137 ----- RESID 8 (A): -0.750 -0.148 -1.581 0.294 -0.545 0.652 RESID 9 (R): 0.664 0.150 -1.041 -0.744 0.067 0.067 RESID 10 (L): -0.048 0.231 -1.004 -0.327 0.462 -0.420 RESID 11 (V): -2.616 -0.092 -0.488 -0.002 0.503 -0.492 RESID 12 (K): 2.125 0.034 -2.306 -1.226 0.100 -0.897 RESID 13 (E): -1.403 0.151 0.278 0.249 0.207 0.198 RESID 14 (V): -2.420 0.628 0.623 -0.128 -0.289 -0.221 RESID 15 (T): -2.446 0.144 1.873 -0.049 0.414 0.444 RESID 16 (D): 1.687 0.152 0.546 0.282 -0.040 0.427 RESID 17 (E): 1.619 0.037 -1.551 0.072 -0.756 0.295 RESID 18 (F): -0.399 -0.124 -0.237 2.794 1.586 0.514 RESID 19 (T): 2.273 0.124 -0.064 0.043 1.573 -0.440 RESID 20 (T): -2.126 0.267 0.209 -0.761 0.716 0.652 RESID 21 (K): 0.143 0.017 -0.657 0.735 0.809 -0.301 RESID 22 (D): -2.403 0.102 -1.518 0.319 0.823 0.228 RESID 23 (Q): 2.799 0.304 -0.603 -0.544 0.158 -0.144 RESID 24 (D): 4.563 -0.022 0.188 0.755 -0.598 0.083 RESID 25 (L): 0.535 0.346 -0.297 -0.354 0.620 -0.184 RESID 26 (R): 3.828 0.108 -0.345 -1.008 -0.168 0.023 RESID 27 (W): -4.569 -0.260 -0.269 -0.862 0.625 0.007 RESID 28 (Q): -2.430 -0.476 -1.097 2.359 3.401 0.465 RESID 29 (S): ----- 0.037 ----- 1.888 0.040 ----- RESID 30 (M): ----- 0.034 0.337 0.942 1.210 ----- RESID 31 (A): -0.368 0.114 -1.898 0.380 0.944 -0.184 RESID 32 (I): -0.269 -0.048 0.632 -1.866 -1.752 0.197 RESID 33 (M): 0.240 0.136 -0.586 0.314 1.009 0.262 RESID 34 (A): 0.250 -0.123 0.401 -0.215 -1.019 -0.499 RESID 35 (L): -1.238 -0.189 0.249 -0.331 1.237 0.675 RESID 36 (Q): 4.579 -0.303 -1.109 1.324 0.083 0.620 RESID 37 (E): 1.088 -0.045 0.341 0.768 -1.174 0.213 RESID 38 (A): -1.700 0.378 0.041 -0.909 0.782 0.039 RESID 39 (S): 0.876 -0.062 -2.637 0.653 1.375 0.140 RESID 40 (E): 2.007 -0.634 -1.410 0.987 -0.677 -0.390 RESID 41 (A): -2.603 -0.057 0.975 0.224 0.184 -0.578 RESID 42 (Y): 0.571 -0.076 -0.346 -1.488 -0.098 0.230 RESID 43 (L): 0.307 -0.041 -0.938 -0.662 0.141 0.298 RESID 44 (V): -0.461 -0.108 -0.254 0.298 0.568 -0.033 RESID 45 (G): -1.825 ----- 0.312 0.661 ----- -0.416 RESID 46 (L): -1.117 0.088 1.136 0.231 0.494 0.062 RESID 47 (L): -1.997 0.268 -0.520 -1.550 0.298 -0.496 RESID 48 (E): -0.312 0.060 -1.377 -1.238 0.401 -0.483 RESID 49 (H): -1.869 0.242 -3.473 -1.238 -1.028 0.120 RESID 50 (T): -2.561 0.437 -2.856 -3.454 1.817 -0.882 RESID 51 (N): -0.077 0.231 -1.746 -2.264 0.885 0.524 RESID 52 (L): 1.303 -0.132 -0.823 0.761 0.645 0.725 RESID 53 (L): -1.086 0.221 -0.501 -1.256 0.500 0.614 RESID 54 (A): 1.942 -0.080 -1.304 -0.763 0.387 0.516 RESID 55 (L): 0.596 0.241 -1.609 -1.708 0.117 0.224 RESID 56 (H): 2.437 0.042 -0.215 -0.747 -4.126 0.349 RESID 57 (L): -1.848 -0.291 0.874 1.511 -1.890 -0.425 RESID 58 (V): -7.624 0.194 0.035 0.476 0.428 -0.493 RESID 59 (P): ----- 0.073 -1.304 -0.240 0.004 ----- RESID 60 (R): -1.823 -0.118 1.029 1.860 -0.225 0.060 RESID 61 (G): 2.758 ----- -1.199 0.385 ----- 0.132 RESID 62 (S): -0.280 0.184 -1.254 -1.333 0.646 -0.237 RESID 63 (K): 5.196 0.251 -1.101 -1.106 0.681 0.328 RESID 64 (R): -0.193 0.069 0.279 0.724 0.905 0.816 RESID 65 (I): -5.772 -0.143 -0.337 1.274 2.878 -0.385 RESID 66 (S): -1.546 -0.062 -0.882 0.121 -0.651 -0.290 RESID 67 (G): -1.646 ----- 2.346 0.847 ----- 0.294 RESID 68 (L): -4.157 0.173 -0.407 0.260 0.451 -0.655 RESID 70 (Y): ----- -0.231 ----- 0.015 0.663 ----- RESID 71 (E): -2.241 0.167 ----- -0.061 -0.090 0.197 RESID 72 (E): 0.091 0.105 -1.363 -0.995 0.141 -0.046 RESID 73 (V): -2.288 0.051 -1.434 -1.230 0.103 -0.117 RESID 74 (R): 0.438 -0.387 -1.829 -0.021 0.015 -0.112 RESID 75 (A): -2.496 -0.096 0.625 0.691 -0.033 -0.614 RESID 76 (V): -2.286 0.341 0.920 -0.534 -0.190 -0.140 RESID 77 (L): 0.175 0.526 -0.399 -0.899 1.511 0.136 RESID 78 (K): 0.182 -0.161 -1.042 0.733 0.357 0.418 RESID 79 (S): -2.037 0.144 0.777 0.730 0.066 0.381 RESID 80 (F): 0.348 0.089 -0.486 -0.586 0.509 -0.273 RESID 81 (L): -0.414 0.176 -0.771 -0.611 1.263 -0.343 RESID 82 (E): -0.328 -0.105 -1.286 1.102 0.375 0.176 RESID 83 (S): -1.698 0.024 1.000 -0.420 -0.134 -0.766 RESID 84 (V): -1.359 0.140 1.226 -0.949 0.636 -0.378 RESID 85 (I): 3.661 -0.023 -1.417 1.188 -1.277 1.222 RESID 86 (R): 0.486 -0.110 0.162 -0.231 -0.333 0.380 RESID 87 (D): -0.983 0.022 -0.842 0.140 0.333 -0.718 RESID 88 (S): 1.576 -0.573 -1.324 -4.881 0.766 0.139 RESID 89 (V): -1.402 -0.312 -0.816 -0.578 -0.279 -0.251 RESID 90 (T): -0.471 0.020 0.592 -0.579 -0.523 0.462 RESID 91 (Y): 2.379 -0.249 -0.252 1.198 -0.021 -0.383 RESID 92 (T): 5.687 -0.329 -1.199 0.769 0.518 -0.696 RESID 93 (E): -3.485 0.247 2.085 -1.146 -0.497 -0.325 RESID 94 (H): 0.652 0.082 -0.367 -0.764 -1.979 0.358 RESID 95 (A): 1.527 -0.157 -0.437 0.243 -0.664 -0.141 RESID 96 (K): 1.154 0.102 -1.090 -0.817 -0.435 0.075 RESID 97 (R): -2.704 0.275 -0.442 -0.189 2.906 -0.682 RESID 98 (K): -4.978 -0.170 -0.290 -1.255 1.162 -0.135 RESID 99 (T): -0.453 -0.055 -0.661 -1.036 -2.099 -1.125 RESID 100 (V): 4.212 -0.179 0.927 1.929 0.446 -0.419 RESID 101 (T): 2.160 0.119 1.376 0.289 0.588 1.058 RESID 102 (S): -2.987 -0.161 -1.118 0.671 -0.845 0.345 RESID 103 (L): -1.168 0.089 -0.327 -0.400 0.217 -0.290 RESID 104 (D): 1.864 0.549 -1.154 1.566 0.582 -0.136 RESID 105 (V): -2.019 0.352 -0.563 -1.216 0.192 -0.457 RESID 106 (V): 0.180 -0.135 0.002 0.701 0.578 0.370 RESID 107 (Y): 1.203 0.002 -0.041 0.995 0.204 0.321 RESID 108 (A): 1.155 -0.173 0.442 0.668 2.208 -0.317 RESID 109 (L): 0.847 -0.165 0.295 0.222 -0.432 0.270 RESID 110 (K): 0.577 -0.159 -0.232 -0.497 -0.507 -0.168 RESID 111 (R): 2.677 -0.094 -1.224 0.029 0.158 -0.131 RESID 112 (Q): -2.612 0.170 -0.546 -1.294 -0.474 0.151 RESID 113 (G): 1.382 ----- 0.271 1.195 ----- 0.328 RESID 114 (R): -0.290 -0.115 -1.001 3.004 -1.035 0.594 RESID 115 (T): 3.114 0.498 -0.216 -1.247 1.895 -0.428 RESID 116 (L): 4.165 0.231 -2.080 -0.961 0.674 0.594 RESID 117 (Y): 0.439 -0.029 -0.609 -0.116 -0.184 -0.197 RESID 118 (G): 4.846 ----- -1.180 0.266 ----- 0.210 RESID 119 (F): -1.333 0.122 -2.020 -1.881 0.715 -0.055 RESID 120 (G): 3.719 ----- -1.204 1.032 ----- 0.330 DATA CS_STAT_INFO N RMS: 2.350 ppm Count: 110 Average Difference: 0.074 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 122 Average Difference: -0.045 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 110 Average Difference: 0.463 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 116 Average Difference: 0.110 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 110 Average Difference: -0.241 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 110 Average Difference: -0.006 +/- 0.437 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 4.112 0.063 RESID 2 (I): CA 61.880 61.880 63.089 -1.209 RESID 2 (I): CB 37.770 37.770 37.932 -0.162 RESID 3 (S): N 116.020 116.020 116.113 -0.093 RESID 3 (S): HA 4.435 4.435 4.192 0.243 RESID 3 (S): CA 59.590 59.590 60.182 -0.592 RESID 3 (S): CB 63.640 63.640 62.953 0.687 RESID 3 (S): H 7.913 7.913 7.886 0.027 RESID 4 (K): N 120.030 120.030 121.653 -1.623 RESID 4 (K): HA 4.380 4.380 4.010 0.370 RESID 4 (K): CA 56.150 56.150 56.651 -0.501 RESID 4 (K): CB 32.850 32.850 31.214 1.636 RESID 4 (K): H 7.979 7.979 7.553 0.426 RESID 7 (F): HA 4.023 4.023 4.195 -0.172 RESID 7 (F): C 176.700 176.700 176.865 -0.165 RESID 7 (F): CA 63.150 63.150 60.808 2.342 RESID 7 (F): CB 39.880 39.880 38.752 1.128 RESID 8 (A): N 121.230 121.230 122.076 -0.846 RESID 8 (A): HA 3.920 3.920 3.708 0.212 RESID 8 (A): C 178.010 178.010 179.562 -1.552 RESID 8 (A): CA 55.630 55.630 55.038 0.592 RESID 8 (A): CB 17.750 17.750 18.148 -0.398 RESID 8 (A): H 8.715 8.715 7.916 0.799 RESID 9 (R): N 118.910 118.910 118.173 0.737 RESID 9 (R): HA 4.081 4.081 3.964 0.117 RESID 9 (R): C 177.790 177.790 178.783 -0.993 RESID 9 (R): CA 58.700 58.700 59.205 -0.505 RESID 9 (R): CB 30.120 30.120 30.144 -0.024 RESID 9 (R): H 7.618 7.618 7.469 0.149 RESID 10 (L): N 120.830 120.830 120.672 0.158 RESID 10 (L): HA 4.233 4.233 4.029 0.204 RESID 10 (L): C 177.780 177.780 178.806 -1.026 RESID 10 (L): CA 57.680 57.680 58.172 -0.492 RESID 10 (L): CB 41.680 41.680 41.571 0.109 RESID 10 (L): H 7.752 7.752 8.327 -0.575 RESID 11 (V): N 117.150 117.150 119.430 -2.280 RESID 11 (V): HA 3.425 3.425 3.449 -0.024 RESID 11 (V): C 177.830 177.830 177.101 0.729 RESID 11 (V): CA 66.930 66.930 66.734 0.196 RESID 11 (V): CB 31.520 31.520 31.430 0.090 RESID 11 (V): H 8.180 8.180 8.209 -0.029 RESID 12 (K): N 121.880 121.880 119.615 2.265 RESID 12 (K): HA 3.998 3.998 4.065 -0.067 RESID 12 (K): C 176.790 176.790 179.551 -2.761 RESID 12 (K): CA 58.950 58.950 59.566 -0.616 RESID 12 (K): CB 32.120 32.120 32.029 0.091 RESID 12 (K): H 7.668 7.668 7.782 -0.114 RESID 13 (E): N 118.250 118.250 119.978 -1.728 RESID 13 (E): HA 4.085 4.085 4.050 0.035 RESID 13 (E): C 179.280 179.280 178.704 0.576 RESID 13 (E): CA 59.650 59.650 59.207 0.443 RESID 13 (E): CB 29.770 29.770 29.594 0.176 RESID 13 (E): H 8.149 8.149 8.014 0.135 RESID 14 (V): N 117.450 117.450 119.249 -1.799 RESID 14 (V): HA 4.007 4.007 3.489 0.518 RESID 14 (V): C 178.350 178.350 177.898 0.452 RESID 14 (V): CA 66.220 66.220 66.404 -0.184 RESID 14 (V): CB 31.250 31.250 31.080 0.170 RESID 14 (V): H 7.974 7.974 8.461 -0.487 RESID 15 (T): N 113.780 113.780 112.529 1.251 RESID 15 (T): HA 3.771 3.771 3.538 0.233 RESID 15 (T): C 178.190 178.190 176.254 1.936 RESID 15 (T): CA 66.990 66.990 66.285 0.705 RESID 15 (T): CB 68.590 68.590 68.258 0.332 RESID 15 (T): H 8.569 8.569 8.326 0.243 RESID 16 (D): N 123.420 123.420 122.398 1.022 RESID 16 (D): HA 4.545 4.545 4.333 0.212 RESID 16 (D): C 178.450 178.450 178.054 0.396 RESID 16 (D): CA 57.410 57.410 57.140 0.270 RESID 16 (D): CB 39.880 39.880 39.780 0.100 RESID 16 (D): H 8.664 8.664 8.127 0.537 RESID 17 (E): N 120.180 120.180 118.345 1.835 RESID 17 (E): HA 4.089 4.089 4.089 0.000 RESID 17 (E): C 178.220 178.220 179.725 -1.505 RESID 17 (E): CA 59.050 59.050 58.877 0.173 RESID 17 (E): CB 28.850 28.850 29.352 -0.502 RESID 17 (E): H 7.705 7.705 7.409 0.296 RESID 18 (F): N 117.450 117.450 118.572 -1.122 RESID 18 (F): HA 4.396 4.396 4.526 -0.130 RESID 18 (F): C 177.130 177.130 177.403 -0.273 RESID 18 (F): CA 60.720 60.720 58.043 2.677 RESID 18 (F): CB 39.880 39.880 38.050 1.830 RESID 18 (F): H 7.911 7.911 7.428 0.483 RESID 19 (T): N 115.450 115.450 112.994 2.456 RESID 19 (T): HA 4.510 4.510 4.417 0.093 RESID 19 (T): C 175.160 175.160 175.398 -0.238 RESID 19 (T): CA 63.880 63.880 63.618 0.262 RESID 19 (T): CB 69.450 69.450 68.090 1.360 RESID 19 (T): H 8.270 8.270 8.837 -0.567 RESID 20 (T): N 114.370 114.370 116.906 -2.536 RESID 20 (T): HA 4.262 4.262 4.008 0.254 RESID 20 (T): C 175.280 175.280 175.037 0.243 RESID 20 (T): CA 63.850 63.850 65.002 -1.152 RESID 20 (T): CB 69.250 69.250 68.438 0.812 RESID 20 (T): H 7.974 7.974 7.502 0.472 RESID 21 (K): N 119.710 119.710 119.122 0.588 RESID 21 (K): HA 4.291 4.291 4.283 0.008 RESID 21 (K): C 176.070 176.070 177.684 -1.614 RESID 21 (K): CA 57.180 57.180 56.613 0.567 RESID 21 (K): CB 32.830 32.830 31.696 1.134 RESID 21 (K): H 7.519 7.519 7.692 -0.173 RESID 22 (D): N 119.020 119.020 122.787 -3.767 RESID 22 (D): HA 4.730 4.730 4.644 0.086 RESID 22 (D): C 175.080 175.080 176.349 -1.269 RESID 22 (D): CA 53.770 53.770 54.413 -0.643 RESID 22 (D): CB 39.990 39.990 38.649 1.341 RESID 22 (D): H 7.841 7.841 8.149 -0.308 RESID 23 (Q): N 120.720 120.720 116.745 3.975 RESID 23 (Q): HA 4.425 4.425 4.084 0.341 RESID 23 (Q): C 175.860 175.860 176.505 -0.645 RESID 23 (Q): CA 57.530 57.530 58.194 -0.664 RESID 23 (Q): CB 29.050 29.050 28.788 0.262 RESID 23 (Q): H 8.313 8.313 8.396 -0.083 RESID 24 (D): N 119.150 119.150 114.036 5.114 RESID 24 (D): HA 4.655 4.655 4.727 -0.072 RESID 24 (D): C 174.840 174.840 174.957 -0.117 RESID 24 (D): CA 54.560 54.560 53.818 0.742 RESID 24 (D): CB 41.290 41.290 42.481 -1.191 RESID 24 (D): H 8.313 8.313 8.171 0.142 RESID 25 (L): N 121.240 121.240 120.913 0.327 RESID 25 (L): HA 4.602 4.602 4.212 0.390 RESID 25 (L): C 176.550 176.550 176.612 -0.062 RESID 25 (L): CA 55.060 55.060 55.982 -0.922 RESID 25 (L): CB 43.520 43.520 42.648 0.872 RESID 25 (L): H 7.572 7.572 8.058 -0.486 RESID 26 (R): N 123.560 123.560 120.697 2.863 RESID 26 (R): HA 4.787 4.787 4.662 0.125 RESID 26 (R): C 174.040 174.040 174.444 -0.404 RESID 26 (R): CA 54.010 54.010 54.844 -0.835 RESID 26 (R): CB 33.170 33.170 33.508 -0.338 RESID 26 (R): H 8.385 8.385 8.355 0.030 RESID 27 (W): N 121.230 121.230 125.086 -3.856 RESID 27 (W): HA 4.608 4.608 4.920 -0.312 RESID 27 (W): C 176.280 176.280 176.542 -0.262 RESID 27 (W): CA 56.110 56.110 56.764 -0.654 RESID 27 (W): CB 30.350 30.350 29.661 0.689 RESID 27 (W): H 8.824 8.824 8.810 0.014 RESID 28 (Q): N 122.270 122.270 124.791 -2.521 RESID 28 (Q): HA 4.163 4.163 4.651 -0.488 RESID 28 (Q): C 176.280 176.280 177.410 -1.130 RESID 28 (Q): CA 56.850 56.850 54.602 2.248 RESID 28 (Q): CB 32.830 32.830 29.557 3.273 RESID 28 (Q): H 8.427 8.427 7.985 0.442 RESID 29 (S): HA 4.276 4.276 4.168 0.108 RESID 29 (S): CA 63.180 63.180 61.481 1.699 RESID 29 (S): CB 62.930 62.930 62.989 -0.059 RESID 30 (M): HA 4.430 4.430 4.342 0.088 RESID 30 (M): C 178.450 178.450 177.796 0.654 RESID 30 (M): CA 57.760 57.760 58.398 -0.638 RESID 30 (M): CB 32.120 32.120 31.995 0.125 RESID 31 (A): N 122.750 122.750 122.999 -0.249 RESID 31 (A): HA 4.015 4.015 3.885 0.130 RESID 31 (A): C 178.090 178.090 179.712 -1.622 RESID 31 (A): CA 55.430 55.430 54.987 0.443 RESID 31 (A): CB 18.590 18.590 17.566 1.024 RESID 31 (A): H 7.619 7.619 7.641 -0.022 RESID 32 (I): N 117.950 117.950 117.847 0.103 RESID 32 (I): HA 3.691 3.691 3.719 -0.028 RESID 32 (I): C 178.410 178.410 177.823 0.587 RESID 32 (I): CA 63.290 63.290 65.008 -1.718 RESID 32 (I): CB 36.120 36.120 37.873 -1.753 RESID 32 (I): H 7.503 7.503 7.258 0.245 RESID 33 (M): N 118.790 118.790 118.696 0.094 RESID 33 (M): HA 4.269 4.269 4.161 0.108 RESID 33 (M): C 177.970 177.970 178.551 -0.581 RESID 33 (M): CA 57.670 57.670 57.315 0.355 RESID 33 (M): CB 32.040 32.040 31.070 0.970 RESID 33 (M): H 8.034 8.034 7.686 0.348 RESID 34 (A): N 122.470 122.470 122.709 -0.239 RESID 34 (A): HA 3.944 3.944 4.159 -0.215 RESID 34 (A): C 179.680 179.680 179.648 0.032 RESID 34 (A): CA 55.290 55.290 55.028 0.262 RESID 34 (A): CB 17.050 17.050 18.267 -1.217 RESID 34 (A): H 8.007 8.007 8.619 -0.612 RESID 35 (L): N 118.310 118.310 119.204 -0.894 RESID 35 (L): HA 3.945 3.945 4.133 -0.188 RESID 35 (L): C 179.630 179.630 179.546 0.084 RESID 35 (L): CA 57.880 57.880 57.936 -0.056 RESID 35 (L): CB 42.710 42.710 41.023 1.687 RESID 35 (L): H 8.003 8.003 7.618 0.385 RESID 36 (Q): N 122.480 122.480 118.216 4.264 RESID 36 (Q): HA 3.718 3.718 4.152 -0.434 RESID 36 (Q): C 177.850 177.850 178.939 -1.089 RESID 36 (Q): CA 60.150 60.150 59.001 1.149 RESID 36 (Q): CB 28.150 28.150 28.209 -0.059 RESID 36 (Q): H 8.532 8.532 7.939 0.594 RESID 37 (E): N 120.790 120.790 120.305 0.485 RESID 37 (E): HA 4.043 4.043 4.398 -0.355 RESID 37 (E): C 179.190 179.190 179.113 0.077 RESID 37 (E): CA 59.650 59.650 59.062 0.588 RESID 37 (E): CB 28.120 28.120 29.561 -1.441 RESID 37 (E): H 8.562 8.562 8.492 0.070 RESID 38 (A): N 121.430 121.430 122.578 -1.148 RESID 38 (A): HA 4.228 4.228 4.032 0.196 RESID 38 (A): C 179.740 179.740 179.846 -0.106 RESID 38 (A): CA 54.550 54.550 55.418 -0.868 RESID 38 (A): CB 19.050 19.050 18.303 0.747 RESID 38 (A): H 8.626 8.626 8.443 0.183 RESID 39 (S): N 115.350 115.350 114.566 0.784 RESID 39 (S): HA 4.159 4.159 4.285 -0.126 RESID 39 (S): C 174.490 174.490 176.900 -2.410 RESID 39 (S): CA 62.550 62.550 61.713 0.837 RESID 39 (S): CB 64.580 64.580 63.186 1.394 RESID 39 (S): H 8.160 8.160 8.033 0.127 RESID 40 (E): N 123.380 123.380 120.609 2.771 RESID 40 (E): HA 3.545 3.545 4.164 -0.619 RESID 40 (E): C 177.080 177.080 178.606 -1.526 RESID 40 (E): CA 59.890 59.890 59.055 0.835 RESID 40 (E): CB 28.150 28.150 29.304 -1.154 RESID 40 (E): H 7.632 7.632 8.047 -0.415 RESID 41 (A): N 120.090 120.090 122.549 -2.459 RESID 41 (A): HA 4.007 4.007 4.097 -0.090 RESID 41 (A): C 180.370 180.370 179.474 0.896 RESID 41 (A): CA 54.930 54.930 54.688 0.242 RESID 41 (A): CB 18.150 18.150 18.060 0.090 RESID 41 (A): H 7.860 7.860 8.072 -0.212 RESID 42 (Y): N 120.400 120.400 119.924 0.476 RESID 42 (Y): HA 3.970 3.970 4.111 -0.141 RESID 42 (Y): C 177.220 177.220 177.793 -0.573 RESID 42 (Y): CA 60.350 60.350 62.141 -1.791 RESID 42 (Y): CB 38.450 38.450 38.739 -0.289 RESID 42 (Y): H 8.266 8.266 7.964 0.302 RESID 43 (L): N 119.630 119.630 119.377 0.253 RESID 43 (L): HA 3.812 3.812 3.908 -0.096 RESID 43 (L): C 177.790 177.790 178.596 -0.806 RESID 43 (L): CA 57.530 57.530 58.415 -0.885 RESID 43 (L): CB 41.990 41.990 41.887 0.103 RESID 43 (L): H 8.080 8.080 7.865 0.215 RESID 44 (V): N 118.320 118.320 116.551 1.769 RESID 44 (V): HA 3.450 3.450 3.643 -0.193 RESID 44 (V): C 177.960 177.960 177.898 0.062 RESID 44 (V): CA 67.150 67.150 66.262 0.888 RESID 44 (V): CB 31.250 31.250 30.343 0.907 RESID 44 (V): H 8.415 8.415 7.738 0.677 RESID 45 (G): N 106.020 106.020 107.862 -1.842 RESID 45 (G): C 176.070 176.070 175.666 0.404 RESID 45 (G): CA 47.410 47.410 47.017 0.393 RESID 45 (G): H 7.747 7.747 7.777 -0.030 RESID 46 (L): N 122.340 122.340 123.886 -1.546 RESID 46 (L): HA 4.002 4.002 4.081 -0.079 RESID 46 (L): C 179.520 179.520 178.421 1.099 RESID 46 (L): CA 57.410 57.410 57.676 -0.266 RESID 46 (L): CB 42.350 42.350 41.974 0.376 RESID 46 (L): H 7.802 7.802 7.877 -0.075 RESID 47 (L): N 118.450 118.450 119.766 -1.316 RESID 47 (L): HA 4.169 4.169 4.139 0.030 RESID 47 (L): C 178.210 178.210 178.133 0.077 RESID 47 (L): CA 56.950 56.950 57.774 -0.824 RESID 47 (L): CB 41.850 41.850 41.613 0.237 RESID 47 (L): H 8.082 8.082 8.540 -0.458 RESID 48 (E): N 116.980 116.980 116.124 0.856 RESID 48 (E): HA 4.142 4.142 4.017 0.125 RESID 48 (E): C 177.120 177.120 179.396 -2.276 RESID 48 (E): CA 57.450 57.450 58.735 -1.285 RESID 48 (E): CB 30.010 30.010 29.580 0.430 RESID 48 (E): H 7.870 7.870 8.305 -0.435 RESID 49 (H): N 114.660 114.660 117.751 -3.091 RESID 49 (H): HA 4.878 4.878 4.473 0.405 RESID 49 (H): C 174.070 174.070 177.462 -3.392 RESID 49 (H): CA 55.760 55.760 58.489 -2.729 RESID 49 (H): CB 29.880 29.880 29.757 0.123 RESID 49 (H): H 7.833 7.833 8.156 -0.323 RESID 50 (T): N 113.050 113.050 112.223 0.827 RESID 50 (T): HA 4.571 4.571 4.214 0.357 RESID 50 (T): C 173.390 173.390 175.217 -1.827 RESID 50 (T): CA 61.880 61.880 62.913 -1.034 RESID 50 (T): CB 70.350 70.350 67.297 3.053 RESID 50 (T): H 7.871 7.871 8.310 -0.439 RESID 51 (N): N 119.760 119.760 119.372 0.388 RESID 51 (N): HA 4.868 4.868 4.701 0.167 RESID 51 (N): C 175.440 175.440 176.787 -1.347 RESID 51 (N): CA 52.870 52.870 54.098 -1.228 RESID 51 (N): CB 38.470 38.470 37.827 0.643 RESID 51 (N): H 8.477 8.477 7.725 0.752 RESID 52 (L): N 121.360 121.360 120.458 0.902 RESID 52 (L): HA 4.144 4.144 4.091 0.053 RESID 52 (L): C 177.440 177.440 178.264 -0.824 RESID 52 (L): CA 56.880 56.880 57.052 -0.172 RESID 52 (L): CB 42.240 42.240 41.250 0.990 RESID 52 (L): H 8.089 8.089 7.590 0.499 RESID 53 (L): N 119.350 119.350 120.313 -0.963 RESID 53 (L): HA 4.255 4.255 4.011 0.244 RESID 53 (L): C 177.360 177.360 178.134 -0.774 RESID 53 (L): CA 56.010 56.010 57.199 -1.189 RESID 53 (L): CB 41.770 41.770 41.159 0.611 RESID 53 (L): H 8.165 8.165 7.461 0.704 RESID 54 (A): N 122.310 122.310 120.825 1.485 RESID 54 (A): HA 4.222 4.222 4.190 0.032 RESID 54 (A): C 177.620 177.620 178.627 -1.007 RESID 54 (A): CA 53.250 53.250 53.840 -0.590 RESID 54 (A): CB 18.820 18.820 18.497 0.324 RESID 54 (A): H 7.969 7.969 8.169 -0.200 RESID 55 (L): N 117.930 117.930 119.195 -1.265 RESID 55 (L): HA 4.233 4.233 4.277 -0.044 RESID 55 (L): C 176.740 176.740 176.604 0.136 RESID 55 (L): CA 55.420 55.420 54.427 0.993 RESID 55 (L): CB 42.350 42.350 41.507 0.843 RESID 55 (L): H 7.696 7.696 7.594 0.102 RESID 56 (H): N 117.120 117.120 116.349 0.771 RESID 56 (H): HA 4.665 4.665 4.224 0.441 RESID 56 (H): C 174.150 174.150 173.805 0.345 RESID 56 (H): CA 55.420 55.420 57.140 -1.720 RESID 56 (H): CB 29.250 29.250 27.500 1.750 RESID 56 (H): H 8.196 8.196 7.790 0.406 RESID 57 (L): N 120.690 120.690 120.599 0.091 RESID 57 (L): HA 4.414 4.414 4.472 -0.058 RESID 57 (L): C 175.760 175.760 175.917 -0.157 RESID 57 (L): CA 55.410 55.410 54.079 1.331 RESID 57 (L): CB 42.470 42.470 43.710 -1.240 RESID 57 (L): H 7.989 7.989 7.648 0.341 RESID 58 (V): N 119.740 119.740 122.015 -2.275 RESID 58 (V): HA 4.485 4.485 4.382 0.103 RESID 58 (V): C 173.880 173.880 174.193 -0.313 RESID 58 (V): CA 59.520 59.520 58.497 1.023 RESID 58 (V): CB 32.710 32.710 32.785 -0.075 RESID 58 (V): H 7.848 7.848 8.172 -0.324 RESID 59 (P): HA 4.449 4.449 4.655 -0.206 RESID 59 (P): C 174.250 174.250 176.816 -2.566 RESID 59 (P): CA 63.200 63.200 62.599 0.601 RESID 59 (P): CB 32.120 32.120 32.398 -0.278 RESID 60 (R): N 121.450 121.450 124.378 -2.928 RESID 60 (R): HA 4.335 4.335 4.143 0.192 RESID 60 (R): C 176.620 176.620 177.503 -0.883 RESID 60 (R): CA 56.460 56.460 56.877 -0.417 RESID 60 (R): CB 30.720 30.720 30.201 0.519 RESID 60 (R): H 8.397 8.397 8.607 -0.210 RESID 61 (G): N 110.770 110.770 107.166 3.604 RESID 61 (G): C 174.090 174.090 174.900 -0.810 RESID 61 (G): CA 45.650 45.650 45.515 0.135 RESID 61 (G): H 8.541 8.541 8.120 0.421 RESID 62 (S): N 115.890 115.890 114.833 1.057 RESID 62 (S): HA 4.470 4.470 4.338 0.132 RESID 62 (S): C 174.270 174.270 175.370 -1.100 RESID 62 (S): CA 58.750 58.750 59.742 -0.992 RESID 62 (S): CB 64.100 64.100 63.368 0.732 RESID 62 (S): H 8.145 8.145 8.401 -0.256 RESID 63 (K): N 122.680 122.680 119.236 3.444 RESID 63 (K): HA 4.372 4.372 4.365 0.007 RESID 63 (K): C 175.950 175.950 176.608 -0.658 RESID 63 (K): CA 56.120 56.120 56.370 -0.250 RESID 63 (K): CB 32.830 32.830 32.817 0.013 RESID 63 (K): H 8.336 8.336 7.733 0.603 RESID 64 (R): N 120.930 120.930 119.327 1.603 RESID 64 (R): HA 4.395 4.395 4.111 0.284 RESID 64 (R): C 175.550 175.550 175.035 0.515 RESID 64 (R): CA 56.350 56.350 56.957 -0.607 RESID 64 (R): CB 30.950 30.950 28.798 2.152 RESID 64 (R): H 8.187 8.187 8.329 -0.142 RESID 65 (I): N 121.120 121.120 115.360 5.760 RESID 65 (I): HA 4.255 4.255 4.597 -0.342 RESID 65 (I): C 175.880 175.880 176.236 -0.356 RESID 65 (I): CA 61.170 61.170 60.653 0.517 RESID 65 (I): CB 38.820 38.820 38.998 -0.178 RESID 65 (I): H 8.165 8.165 7.970 0.195 RESID 66 (S): N 120.720 120.720 116.900 3.820 RESID 66 (S): HA 4.511 4.511 4.389 0.122 RESID 66 (S): C 174.490 174.490 175.590 -1.100 RESID 66 (S): CA 58.580 58.580 60.463 -1.883 RESID 66 (S): CB 64.110 64.110 63.387 0.723 RESID 66 (S): H 8.346 8.346 8.671 -0.325 RESID 67 (G): N 110.050 110.050 108.007 2.043 RESID 67 (G): C 175.840 175.840 172.801 3.039 RESID 67 (G): CA 45.480 45.480 44.229 1.251 RESID 67 (G): H 8.275 8.275 7.733 0.542 RESID 68 (L): N 120.990 120.990 122.154 -1.164 RESID 68 (L): HA 4.492 4.492 4.683 -0.191 RESID 68 (L): C 177.450 177.450 177.565 -0.115 RESID 68 (L): CA 55.410 55.410 54.052 1.358 RESID 68 (L): CB 42.710 42.710 42.385 0.325 RESID 68 (L): H 8.057 8.057 8.517 -0.460 RESID 70 (Y): HA 4.039 4.039 4.177 -0.138 RESID 70 (Y): CA 61.650 61.650 62.523 -0.873 RESID 70 (Y): CB 38.250 38.250 37.180 1.070 RESID 71 (E): N 117.580 117.580 119.443 -1.863 RESID 71 (E): HA 4.173 4.173 4.087 0.086 RESID 71 (E): CA 60.120 60.120 59.751 0.369 RESID 71 (E): CB 29.080 29.080 28.833 0.247 RESID 71 (E): H 8.999 8.999 8.866 0.133 RESID 72 (E): N 119.620 119.620 119.762 -0.142 RESID 72 (E): HA 4.165 4.165 4.045 0.120 RESID 72 (E): C 178.090 178.090 179.427 -1.337 RESID 72 (E): CA 58.350 58.350 59.382 -1.032 RESID 72 (E): CB 29.880 29.880 29.708 0.172 RESID 72 (E): H 7.760 7.760 7.843 -0.083 RESID 73 (V): N 117.510 117.510 119.702 -2.192 RESID 73 (V): HA 3.757 3.757 3.647 0.110 RESID 73 (V): C 176.620 176.620 178.000 -1.380 RESID 73 (V): CA 65.450 65.450 66.595 -1.145 RESID 73 (V): CB 31.540 31.540 31.375 0.165 RESID 73 (V): H 7.869 7.869 8.225 -0.356 RESID 74 (R): N 120.440 120.440 120.043 0.397 RESID 74 (R): HA 3.649 3.649 4.025 -0.376 RESID 74 (R): C 176.860 176.860 178.694 -1.834 RESID 74 (R): CA 59.950 59.950 59.998 -0.048 RESID 74 (R): CB 30.070 30.070 30.041 0.029 RESID 74 (R): H 8.335 8.335 8.519 -0.184 RESID 75 (A): N 119.490 119.490 121.583 -2.093 RESID 75 (A): HA 4.157 4.157 4.167 -0.010 RESID 75 (A): C 180.380 180.380 179.354 1.026 RESID 75 (A): CA 55.540 55.540 54.971 0.569 RESID 75 (A): CB 18.320 18.320 18.561 -0.241 RESID 75 (A): H 7.725 7.725 8.351 -0.626 RESID 76 (V): N 116.910 116.910 119.295 -2.385 RESID 76 (V): HA 4.125 4.125 3.780 0.345 RESID 76 (V): C 178.340 178.340 177.437 0.903 RESID 76 (V): CA 64.950 64.950 65.485 -0.535 RESID 76 (V): CB 31.820 31.820 32.007 -0.187 RESID 76 (V): H 7.814 7.814 7.977 -0.163 RESID 77 (L): N 121.020 121.020 120.902 0.118 RESID 77 (L): HA 4.425 4.425 3.948 0.477 RESID 77 (L): C 177.930 177.930 178.364 -0.434 RESID 77 (L): CA 57.250 57.250 58.268 -1.018 RESID 77 (L): CB 43.010 43.010 41.505 1.505 RESID 77 (L): H 8.389 8.389 8.358 0.031 RESID 78 (K): N 120.530 120.530 120.106 0.424 RESID 78 (K): HA 3.907 3.907 4.090 -0.183 RESID 78 (K): C 177.320 177.320 178.709 -1.389 RESID 78 (K): CA 61.350 61.350 60.119 1.231 RESID 78 (K): CB 32.450 32.450 32.100 0.350 RESID 78 (K): H 8.757 8.757 8.335 0.422 RESID 79 (S): N 113.040 113.040 115.368 -2.328 RESID 79 (S): HA 4.270 4.270 4.127 0.143 RESID 79 (S): C 177.320 177.320 176.600 0.720 RESID 79 (S): CA 62.250 62.250 61.664 0.585 RESID 79 (S): CB 63.050 63.050 62.968 0.082 RESID 79 (S): H 8.055 8.055 7.668 0.387 RESID 80 (F): N 123.520 123.520 123.711 -0.191 RESID 80 (F): HA 4.255 4.255 4.286 -0.031 RESID 80 (F): C 176.480 176.480 177.220 -0.740 RESID 80 (F): CA 60.650 60.650 61.197 -0.547 RESID 80 (F): CB 39.450 39.450 38.936 0.514 RESID 80 (F): H 7.734 7.734 8.165 -0.431 RESID 81 (L): N 119.370 119.370 119.484 -0.114 RESID 81 (L): HA 3.558 3.558 3.427 0.131 RESID 81 (L): C 178.280 178.280 179.176 -0.896 RESID 81 (L): CA 57.650 57.650 58.209 -0.559 RESID 81 (L): CB 42.750 42.750 41.600 1.150 RESID 81 (L): H 8.693 8.693 8.991 -0.298 RESID 82 (E): N 118.350 118.350 118.653 -0.303 RESID 82 (E): HA 3.785 3.785 3.827 -0.042 RESID 82 (E): C 177.870 177.870 179.173 -1.303 RESID 82 (E): CA 60.550 60.550 59.434 1.116 RESID 82 (E): CB 29.280 29.280 28.878 0.402 RESID 82 (E): H 8.869 8.869 8.721 0.148 RESID 83 (S): N 113.610 113.610 115.192 -1.582 RESID 83 (S): HA 4.165 4.165 4.202 -0.037 RESID 83 (S): C 177.830 177.830 176.683 1.147 RESID 83 (S): CA 61.150 61.150 61.152 -0.002 RESID 83 (S): CB 62.750 62.750 62.552 0.198 RESID 83 (S): H 7.474 7.474 8.290 -0.816 RESID 84 (V): N 121.040 121.040 121.825 -0.785 RESID 84 (V): HA 3.660 3.660 3.611 0.049 RESID 84 (V): C 179.270 179.270 178.095 1.175 RESID 84 (V): CA 65.750 65.750 66.492 -0.742 RESID 84 (V): CB 32.030 32.030 30.902 1.128 RESID 84 (V): H 7.668 7.668 8.099 -0.431 RESID 85 (I): N 123.350 123.350 119.778 3.572 RESID 85 (I): HA 3.537 3.537 3.749 -0.212 RESID 85 (I): C 176.550 176.550 178.797 -2.247 RESID 85 (I): CA 66.710 66.710 64.818 1.892 RESID 85 (I): CB 36.210 36.210 36.964 -0.754 RESID 85 (I): H 9.086 9.086 8.271 0.815 RESID 86 (R): N 120.150 120.150 119.715 0.435 RESID 86 (R): HA 3.802 3.802 4.016 -0.214 RESID 86 (R): C 178.920 178.920 179.097 -0.177 RESID 86 (R): CA 59.980 59.980 59.459 0.521 RESID 86 (R): CB 29.650 29.650 29.607 0.043 RESID 86 (R): H 8.125 8.125 7.938 0.187 RESID 87 (D): N 118.810 118.810 119.327 -0.517 RESID 87 (D): HA 4.537 4.537 4.612 -0.075 RESID 87 (D): C 178.050 178.050 178.493 -0.443 RESID 87 (D): CA 57.140 57.140 56.657 0.483 RESID 87 (D): CB 40.520 40.520 40.555 -0.035 RESID 87 (D): H 7.668 7.668 8.354 -0.686 RESID 88 (S): N 119.350 119.350 116.412 2.938 RESID 88 (S): HA 4.166 4.166 4.883 -0.717 RESID 88 (S): C 175.350 175.350 176.619 -1.269 RESID 88 (S): CA 57.170 57.170 61.426 -4.256 RESID 88 (S): CB 64.050 64.050 63.586 0.464 RESID 88 (S): H 8.506 8.506 8.101 0.405 RESID 89 (V): N 121.240 121.240 123.675 -2.435 RESID 89 (V): HA 3.611 3.611 3.854 -0.243 RESID 89 (V): C 177.440 177.440 178.373 -0.933 RESID 89 (V): CA 65.990 65.990 66.468 -0.478 RESID 89 (V): CB 31.240 31.240 31.707 -0.467 RESID 89 (V): H 8.505 8.505 8.678 -0.173 RESID 90 (T): N 117.040 117.040 117.476 -0.436 RESID 90 (T): HA 4.013 4.013 3.919 0.094 RESID 90 (T): C 177.410 177.410 176.736 0.674 RESID 90 (T): CA 66.550 66.550 67.356 -0.805 RESID 90 (T): CB 68.220 68.220 68.620 -0.400 RESID 90 (T): H 8.016 8.016 7.685 0.331 RESID 91 (Y): N 122.770 122.770 120.327 2.443 RESID 91 (Y): HA 4.162 4.162 4.380 -0.218 RESID 91 (Y): C 178.180 178.180 178.439 -0.259 RESID 91 (Y): CA 62.470 62.470 61.439 1.031 RESID 91 (Y): CB 38.030 38.030 37.942 0.088 RESID 91 (Y): H 7.822 7.822 7.943 -0.121 RESID 92 (T): N 119.350 119.350 113.647 5.703 RESID 92 (T): HA 3.678 3.678 4.040 -0.362 RESID 92 (T): C 175.880 175.880 177.275 -1.395 RESID 92 (T): CA 67.390 67.390 66.175 1.215 RESID 92 (T): CB 69.190 69.190 68.386 0.804 RESID 92 (T): H 8.160 8.160 8.644 -0.484 RESID 93 (E): N 118.840 118.840 122.226 -3.386 RESID 93 (E): HA 4.238 4.238 4.051 0.187 RESID 93 (E): C 181.340 181.340 179.230 2.110 RESID 93 (E): CA 58.290 58.290 59.388 -1.098 RESID 93 (E): CB 28.890 28.890 28.877 0.013 RESID 93 (E): H 8.514 8.514 8.932 -0.418 RESID 94 (H): N 120.870 120.870 119.808 1.062 RESID 94 (H): HA 4.465 4.465 4.325 0.140 RESID 94 (H): C 175.390 175.390 175.631 -0.241 RESID 94 (H): CA 58.250 58.250 58.999 -0.749 RESID 94 (H): CB 28.110 28.110 29.987 -1.877 RESID 94 (H): H 8.531 8.531 8.395 0.136 RESID 95 (A): N 121.010 121.010 120.290 0.720 RESID 95 (A): HA 4.335 4.335 4.459 -0.124 RESID 95 (A): C 175.380 175.380 175.602 -0.222 RESID 95 (A): CA 51.750 51.750 51.442 0.308 RESID 95 (A): CB 18.710 18.710 19.555 -0.845 RESID 95 (A): H 7.525 7.525 7.804 -0.279 RESID 96 (K): N 115.990 115.990 115.431 0.559 RESID 96 (K): HA 3.955 3.955 3.844 0.111 RESID 96 (K): C 175.020 175.020 176.111 -1.091 RESID 96 (K): CA 56.590 56.590 57.334 -0.744 RESID 96 (K): CB 28.650 28.650 29.345 -0.695 RESID 96 (K): H 8.232 8.232 8.015 0.217 RESID 97 (R): N 116.850 116.850 119.559 -2.709 RESID 97 (R): HA 4.651 4.651 4.396 0.255 RESID 97 (R): C 175.250 175.250 175.679 -0.429 RESID 97 (R): CA 55.010 55.010 55.013 -0.003 RESID 97 (R): CB 35.170 35.170 32.553 2.617 RESID 97 (R): H 7.685 7.685 8.432 -0.747 RESID 98 (K): N 115.990 115.990 121.278 -5.288 RESID 98 (K): HA 4.409 4.409 4.584 -0.175 RESID 98 (K): C 174.320 174.320 174.572 -0.252 RESID 98 (K): CA 54.500 54.500 55.723 -1.223 RESID 98 (K): CB 33.590 33.590 31.484 2.106 RESID 98 (K): H 8.232 8.232 8.400 -0.168 RESID 99 (T): N 114.310 114.310 115.082 -0.772 RESID 99 (T): HA 4.769 4.769 4.779 -0.010 RESID 99 (T): C 172.170 172.170 172.897 -0.727 RESID 99 (T): CA 60.510 60.510 61.845 -1.335 RESID 99 (T): CB 70.180 70.180 72.541 -2.361 RESID 99 (T): H 6.768 6.768 7.864 -1.096 RESID 100 (V): N 128.820 128.820 124.404 4.416 RESID 100 (V): HA 3.987 3.987 4.212 -0.225 RESID 100 (V): C 175.690 175.690 174.397 1.293 RESID 100 (V): CA 61.950 61.950 61.015 0.935 RESID 100 (V): CB 32.290 32.290 32.933 -0.643 RESID 100 (V): H 8.690 8.690 9.235 -0.545 RESID 101 (T): N 118.310 118.310 115.813 2.497 RESID 101 (T): HA 4.798 4.798 4.703 0.095 RESID 101 (T): C 176.460 176.460 175.226 1.234 RESID 101 (T): CA 59.990 59.990 59.330 0.660 RESID 101 (T): CB 72.550 72.550 71.361 1.189 RESID 101 (T): H 9.263 9.263 8.297 0.966 RESID 102 (S): N 115.810 115.810 118.046 -2.236 RESID 102 (S): HA 3.913 3.913 4.165 -0.252 RESID 102 (S): C 175.210 175.210 175.731 -0.521 RESID 102 (S): CA 61.850 61.850 61.072 0.778 RESID 102 (S): CB 61.850 61.850 62.834 -0.984 RESID 102 (S): H 9.148 9.148 8.951 0.197 RESID 103 (L): N 121.540 121.540 123.496 -1.956 RESID 103 (L): HA 3.965 3.965 4.059 -0.094 RESID 103 (L): C 177.780 177.780 177.770 0.010 RESID 103 (L): CA 57.630 57.630 57.292 0.338 RESID 103 (L): CB 41.430 41.430 41.565 -0.134 RESID 103 (L): H 7.389 7.389 7.582 -0.193 RESID 104 (D): N 120.260 120.260 118.802 1.458 RESID 104 (D): HA 4.240 4.240 4.034 0.206 RESID 104 (D): C 177.230 177.230 178.510 -1.280 RESID 104 (D): CA 58.140 58.140 56.953 1.187 RESID 104 (D): CB 41.050 41.050 40.490 0.560 RESID 104 (D): H 7.240 7.240 7.589 -0.349 RESID 105 (V): N 118.230 118.230 119.823 -1.593 RESID 105 (V): HA 4.025 4.025 3.659 0.366 RESID 105 (V): C 177.550 177.550 177.760 -0.210 RESID 105 (V): CA 65.270 65.270 66.589 -1.319 RESID 105 (V): CB 31.570 31.570 31.391 0.179 RESID 105 (V): H 7.150 7.150 7.562 -0.412 RESID 106 (V): N 120.450 120.450 120.788 -0.338 RESID 106 (V): HA 3.512 3.512 3.705 -0.193 RESID 106 (V): C 178.520 178.520 178.712 -0.192 RESID 106 (V): CA 67.440 67.440 67.075 0.365 RESID 106 (V): CB 31.770 31.770 31.309 0.461 RESID 106 (V): H 8.380 8.380 8.148 0.232 RESID 107 (Y): N 120.160 120.160 119.593 0.567 RESID 107 (Y): HA 4.113 4.113 4.084 0.029 RESID 107 (Y): C 177.950 177.950 177.916 0.034 RESID 107 (Y): CA 60.150 60.150 60.342 -0.192 RESID 107 (Y): CB 36.210 36.210 36.605 -0.395 RESID 107 (Y): H 8.246 8.246 8.410 -0.164 RESID 108 (A): N 123.660 123.660 122.401 1.259 RESID 108 (A): HA 4.018 4.018 4.171 -0.153 RESID 108 (A): C 180.350 180.350 179.963 0.387 RESID 108 (A): CA 55.670 55.670 55.121 0.548 RESID 108 (A): CB 20.650 20.650 18.436 2.214 RESID 108 (A): H 7.912 7.912 8.371 -0.459 RESID 109 (L): N 119.820 119.820 119.060 0.760 RESID 109 (L): HA 3.887 3.887 4.072 -0.185 RESID 109 (L): C 179.290 179.290 178.934 0.356 RESID 109 (L): CA 57.870 57.870 57.706 0.164 RESID 109 (L): CB 41.430 41.430 41.885 -0.455 RESID 109 (L): H 8.727 8.727 8.508 0.219 RESID 110 (K): N 120.420 120.420 119.829 0.591 RESID 110 (K): HA 4.158 4.158 4.109 0.049 RESID 110 (K): C 179.470 179.470 179.508 -0.038 RESID 110 (K): CA 58.850 58.850 59.725 -0.875 RESID 110 (K): CB 32.050 32.050 32.399 -0.349 RESID 110 (K): H 8.180 8.180 8.452 -0.272 RESID 111 (R): N 119.820 119.820 117.401 2.419 RESID 111 (R): HA 4.142 4.142 4.212 -0.070 RESID 111 (R): C 177.240 177.240 178.353 -1.113 RESID 111 (R): CA 58.150 58.150 58.141 0.009 RESID 111 (R): CB 29.810 29.810 29.605 0.205 RESID 111 (R): H 7.765 7.765 7.975 -0.210 RESID 112 (Q): N 116.120 116.120 118.648 -2.528 RESID 112 (Q): HA 4.435 4.435 4.273 0.162 RESID 112 (Q): C 176.060 176.060 176.762 -0.702 RESID 112 (Q): CA 55.550 55.550 56.824 -1.274 RESID 112 (Q): CB 28.760 28.760 29.253 -0.492 RESID 112 (Q): H 7.856 7.856 7.742 0.114 RESID 113 (G): N 108.070 108.070 106.380 1.690 RESID 113 (G): C 174.240 174.240 174.736 -0.496 RESID 113 (G): CA 45.953 45.953 44.769 1.184 RESID 113 (G): H 8.048 8.048 7.676 0.372 RESID 114 (R): N 119.710 119.710 120.021 -0.311 RESID 114 (R): HA 4.565 4.565 4.345 0.220 RESID 114 (R): C 175.490 175.490 176.269 -0.779 RESID 114 (R): CA 57.950 57.950 56.882 1.069 RESID 114 (R): CB 31.510 31.510 31.098 0.412 RESID 114 (R): H 8.116 8.116 7.935 0.181 RESID 115 (T): N 114.890 114.890 113.209 1.681 RESID 115 (T): HA 4.262 4.262 4.196 0.066 RESID 115 (T): C 173.460 173.460 175.705 -2.245 RESID 115 (T): CA 61.820 61.820 62.828 -1.008 RESID 115 (T): CB 70.050 70.050 68.722 1.328 RESID 115 (T): H 8.143 8.143 8.175 -0.032 RESID 116 (L): N 124.070 124.070 124.451 -0.381 RESID 116 (L): HA 4.425 4.425 4.203 0.222 RESID 116 (L): C 175.830 175.830 178.173 -2.343 RESID 116 (L): CA 54.760 54.760 56.811 -2.051 RESID 116 (L): CB 43.280 43.280 41.531 1.749 RESID 116 (L): H 8.143 8.143 8.549 -0.406 RESID 117 (Y): N 121.630 121.630 119.261 2.369 RESID 117 (Y): HA 4.550 4.550 4.114 0.436 RESID 117 (Y): C 175.830 175.830 175.273 0.557 RESID 117 (Y): CA 58.140 58.140 58.866 -0.726 RESID 117 (Y): CB 38.850 38.850 36.645 2.205 RESID 117 (Y): H 8.213 8.213 8.286 -0.073 RESID 118 (G): N 110.050 110.050 103.937 6.113 RESID 118 (G): C 173.660 173.660 173.883 -0.223 RESID 118 (G): CA 45.470 45.470 44.733 0.737 RESID 118 (G): H 8.275 8.275 7.974 0.301 RESID 119 (F): N 119.610 119.610 120.308 -0.698 RESID 119 (F): HA 4.612 4.612 4.759 -0.147 RESID 119 (F): C 175.280 175.280 176.267 -0.987 RESID 119 (F): CA 58.060 58.060 56.574 1.486 RESID 119 (F): CB 40.050 40.050 39.527 0.523 RESID 119 (F): H 8.033 8.033 7.722 0.311 RESID 120 (G): N 110.930 110.930 108.787 2.143 RESID 120 (G): C 173.050 173.050 174.529 -1.479 RESID 120 (G): CA 45.650 45.650 44.828 0.822 RESID 120 (G): H 8.334 8.334 7.745 0.589 N HA C CA CB H RESID 3 (S): -0.093 0.243 ----- -0.592 0.687 0.027 RESID 4 (K): -1.623 0.370 ----- -0.501 1.636 0.426 RESID 7 (F): ----- -0.172 -0.165 2.342 1.128 ----- RESID 8 (A): -0.846 0.212 -1.552 0.592 -0.398 0.799 RESID 9 (R): 0.737 0.117 -0.993 -0.505 -0.024 0.149 RESID 10 (L): 0.158 0.204 -1.026 -0.492 0.109 -0.575 RESID 11 (V): -2.280 -0.024 0.729 0.196 0.090 -0.029 RESID 12 (K): 2.265 -0.067 -2.761 -0.616 0.091 -0.114 RESID 13 (E): -1.728 0.035 0.576 0.443 0.176 0.135 RESID 14 (V): -1.799 0.518 0.452 -0.184 0.170 -0.487 RESID 15 (T): 1.251 0.233 1.936 0.705 0.332 0.243 RESID 16 (D): 1.022 0.212 0.396 0.270 0.100 0.537 RESID 17 (E): 1.835 0.000 -1.505 0.173 -0.502 0.296 RESID 18 (F): -1.122 -0.130 -0.273 2.677 1.830 0.483 RESID 19 (T): 2.456 0.093 -0.238 0.262 1.360 -0.567 RESID 20 (T): -2.536 0.254 0.243 -1.152 0.812 0.472 RESID 21 (K): 0.588 0.008 -1.614 0.567 1.134 -0.173 RESID 22 (D): -3.767 0.086 -1.269 -0.643 1.341 -0.308 RESID 23 (Q): 3.975 0.341 -0.645 -0.664 0.262 -0.083 RESID 24 (D): 5.114 -0.072 -0.117 0.742 -1.191 0.142 RESID 25 (L): 0.327 0.390 -0.062 -0.922 0.872 -0.486 RESID 26 (R): 2.863 0.125 -0.404 -0.835 -0.338 0.030 RESID 27 (W): -3.856 -0.312 -0.262 -0.654 0.689 0.014 RESID 28 (Q): -2.521 -0.488 -1.130 2.248 3.273 0.442 RESID 29 (S): ----- 0.108 ----- 1.699 -0.059 ----- RESID 30 (M): ----- 0.088 0.654 -0.638 0.125 ----- RESID 31 (A): -0.249 0.130 -1.622 0.443 1.024 -0.022 RESID 32 (I): 0.103 -0.028 0.587 -1.718 -1.753 0.245 RESID 33 (M): 0.094 0.108 -0.581 0.355 0.970 0.348 RESID 34 (A): -0.239 -0.215 0.032 0.262 -1.217 -0.612 RESID 35 (L): -0.894 -0.188 0.084 -0.056 1.687 0.385 RESID 36 (Q): 4.264 -0.434 -1.089 1.149 -0.059 0.594 RESID 37 (E): 0.485 -0.355 0.077 0.588 -1.441 0.070 RESID 38 (A): -1.148 0.196 -0.106 -0.868 0.747 0.183 RESID 39 (S): 0.784 -0.126 -2.410 0.837 1.394 0.127 RESID 40 (E): 2.771 -0.619 -1.526 0.835 -1.154 -0.415 RESID 41 (A): -2.459 -0.090 0.896 0.242 0.090 -0.212 RESID 42 (Y): 0.476 -0.141 -0.573 -1.791 -0.289 0.302 RESID 43 (L): 0.253 -0.096 -0.806 -0.885 0.103 0.215 RESID 44 (V): 1.769 -0.193 0.062 0.888 0.907 0.677 RESID 45 (G): -1.842 ----- 0.404 0.393 ----- -0.030 RESID 46 (L): -1.546 -0.079 1.099 -0.266 0.376 -0.075 RESID 47 (L): -1.316 0.030 0.077 -0.824 0.237 -0.458 RESID 48 (E): 0.856 0.125 -2.276 -1.285 0.430 -0.435 RESID 49 (H): -3.091 0.405 -3.392 -2.729 0.123 -0.323 RESID 50 (T): 0.827 0.357 -1.827 -1.034 3.053 -0.439 RESID 51 (N): 0.388 0.167 -1.347 -1.228 0.643 0.752 RESID 52 (L): 0.902 0.053 -0.824 -0.172 0.990 0.499 RESID 53 (L): -0.963 0.244 -0.774 -1.189 0.611 0.704 RESID 54 (A): 1.485 0.032 -1.007 -0.590 0.324 -0.200 RESID 55 (L): -1.265 -0.044 0.136 0.993 0.843 0.102 RESID 56 (H): 0.771 0.441 0.345 -1.720 1.750 0.406 RESID 57 (L): 0.091 -0.058 -0.157 1.331 -1.240 0.341 RESID 58 (V): -2.275 0.103 -0.313 1.023 -0.075 -0.324 RESID 59 (P): ----- -0.206 -2.566 0.601 -0.278 ----- RESID 60 (R): -2.928 0.192 -0.883 -0.417 0.519 -0.210 RESID 61 (G): 3.604 ----- -0.810 0.135 ----- 0.421 RESID 62 (S): 1.057 0.132 -1.100 -0.992 0.732 -0.256 RESID 63 (K): 3.444 0.007 -0.658 -0.250 0.013 0.603 RESID 64 (R): 1.603 0.284 0.515 -0.607 2.152 -0.142 RESID 65 (I): 5.760 -0.342 -0.356 0.517 -0.178 0.195 RESID 66 (S): 3.820 0.122 -1.100 -1.883 0.723 -0.325 RESID 67 (G): 2.043 ----- 3.039 1.251 ----- 0.542 RESID 68 (L): -1.164 -0.191 -0.115 1.358 0.325 -0.460 RESID 70 (Y): ----- -0.138 ----- -0.873 1.070 ----- RESID 71 (E): -1.863 0.086 ----- 0.369 0.247 0.133 RESID 72 (E): -0.142 0.120 -1.337 -1.032 0.172 -0.083 RESID 73 (V): -2.192 0.110 -1.380 -1.145 0.165 -0.356 RESID 74 (R): 0.397 -0.376 -1.834 -0.048 0.029 -0.184 RESID 75 (A): -2.093 -0.010 1.026 0.569 -0.241 -0.626 RESID 76 (V): -2.385 0.345 0.903 -0.535 -0.187 -0.163 RESID 77 (L): 0.118 0.477 -0.434 -1.018 1.505 0.031 RESID 78 (K): 0.424 -0.183 -1.389 1.231 0.350 0.422 RESID 79 (S): -2.328 0.143 0.720 0.585 0.082 0.387 RESID 80 (F): -0.191 -0.031 -0.740 -0.547 0.514 -0.431 RESID 81 (L): -0.114 0.131 -0.896 -0.559 1.150 -0.298 RESID 82 (E): -0.303 -0.042 -1.303 1.116 0.402 0.148 RESID 83 (S): -1.582 -0.037 1.147 -0.002 0.198 -0.816 RESID 84 (V): -0.785 0.049 1.175 -0.742 1.128 -0.431 RESID 85 (I): 3.572 -0.212 -2.247 1.892 -0.754 0.815 RESID 86 (R): 0.435 -0.214 -0.177 0.521 0.043 0.187 RESID 87 (D): -0.517 -0.075 -0.443 0.483 -0.035 -0.686 RESID 88 (S): 2.938 -0.717 -1.269 -4.256 0.464 0.405 RESID 89 (V): -2.435 -0.243 -0.933 -0.478 -0.467 -0.173 RESID 90 (T): -0.436 0.094 0.674 -0.805 -0.400 0.331 RESID 91 (Y): 2.443 -0.218 -0.259 1.031 0.088 -0.121 RESID 92 (T): 5.703 -0.362 -1.395 1.215 0.804 -0.484 RESID 93 (E): -3.386 0.187 2.110 -1.098 0.013 -0.418 RESID 94 (H): 1.062 0.140 -0.241 -0.749 -1.877 0.136 RESID 95 (A): 0.720 -0.124 -0.222 0.308 -0.845 -0.279 RESID 96 (K): 0.559 0.111 -1.091 -0.744 -0.695 0.217 RESID 97 (R): -2.709 0.255 -0.429 -0.003 2.617 -0.747 RESID 98 (K): -5.288 -0.175 -0.252 -1.223 2.106 -0.168 RESID 99 (T): -0.772 -0.010 -0.727 -1.335 -2.361 -1.096 RESID 100 (V): 4.416 -0.225 1.293 0.935 -0.643 -0.545 RESID 101 (T): 2.497 0.095 1.234 0.660 1.189 0.966 RESID 102 (S): -2.236 -0.252 -0.521 0.778 -0.984 0.197 RESID 103 (L): -1.956 -0.094 0.010 0.338 -0.134 -0.193 RESID 104 (D): 1.458 0.206 -1.280 1.187 0.560 -0.349 RESID 105 (V): -1.593 0.366 -0.210 -1.319 0.179 -0.412 RESID 106 (V): -0.338 -0.193 -0.192 0.365 0.461 0.232 RESID 107 (Y): 0.567 0.029 0.034 -0.192 -0.395 -0.164 RESID 108 (A): 1.259 -0.153 0.387 0.548 2.214 -0.459 RESID 109 (L): 0.760 -0.185 0.356 0.164 -0.455 0.219 RESID 110 (K): 0.591 0.049 -0.038 -0.875 -0.349 -0.272 RESID 111 (R): 2.419 -0.070 -1.113 0.009 0.205 -0.210 RESID 112 (Q): -2.528 0.162 -0.702 -1.274 -0.492 0.114 RESID 113 (G): 1.690 ----- -0.496 1.184 ----- 0.372 RESID 114 (R): -0.311 0.220 -0.779 1.069 0.412 0.181 RESID 115 (T): 1.681 0.066 -2.245 -1.008 1.328 -0.032 RESID 116 (L): -0.381 0.222 -2.343 -2.051 1.749 -0.406 RESID 117 (Y): 2.369 0.436 0.557 -0.726 2.205 -0.073 RESID 118 (G): 6.113 ----- -0.223 0.737 ----- 0.301 RESID 119 (F): -0.698 -0.147 -0.987 1.486 0.523 0.311 RESID 120 (G): 2.143 ----- -1.479 0.822 ----- 0.589 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 110 Average Difference: -0.213 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 122 Average Difference: -0.035 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 110 Average Difference: 0.453 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 116 Average Difference: 0.078 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 110 Average Difference: -0.359 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 110 Average Difference: -0.002 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 3.958 0.217 RESID 2 (I): CA 61.880 61.880 63.488 -1.608 RESID 2 (I): CB 37.770 37.770 38.169 -0.398 RESID 3 (S): N 116.020 116.020 115.259 0.761 RESID 3 (S): HA 4.435 4.435 4.356 0.079 RESID 3 (S): CA 59.590 59.590 59.772 -0.181 RESID 3 (S): CB 63.640 63.640 63.269 0.371 RESID 3 (S): H 7.913 7.913 7.993 -0.080 RESID 4 (K): N 120.030 120.030 121.366 -1.336 RESID 4 (K): HA 4.380 4.380 4.286 0.094 RESID 4 (K): CA 56.150 56.150 56.708 -0.558 RESID 4 (K): CB 32.850 32.850 33.253 -0.403 RESID 4 (K): H 7.979 7.979 7.500 0.479 RESID 7 (F): HA 4.023 4.023 4.184 -0.161 RESID 7 (F): C 176.700 176.700 176.492 0.208 RESID 7 (F): CA 63.150 63.150 60.569 2.581 RESID 7 (F): CB 39.880 39.880 38.624 1.256 RESID 8 (A): N 121.230 121.230 121.999 -0.769 RESID 8 (A): HA 3.920 3.920 3.716 0.204 RESID 8 (A): C 178.010 178.010 179.582 -1.572 RESID 8 (A): CA 55.630 55.630 55.017 0.614 RESID 8 (A): CB 17.750 17.750 18.155 -0.405 RESID 8 (A): H 8.715 8.715 7.831 0.884 RESID 9 (R): N 118.910 118.910 117.969 0.941 RESID 9 (R): HA 4.081 4.081 3.940 0.141 RESID 9 (R): C 177.790 177.790 178.836 -1.046 RESID 9 (R): CA 58.700 58.700 59.325 -0.625 RESID 9 (R): CB 30.120 30.120 30.235 -0.115 RESID 9 (R): H 7.618 7.618 7.494 0.124 RESID 10 (L): N 120.830 120.830 121.003 -0.173 RESID 10 (L): HA 4.233 4.233 3.982 0.251 RESID 10 (L): C 177.780 177.780 178.889 -1.109 RESID 10 (L): CA 57.680 57.680 57.959 -0.279 RESID 10 (L): CB 41.680 41.680 41.783 -0.103 RESID 10 (L): H 7.752 7.752 8.348 -0.596 RESID 11 (V): N 117.150 117.150 119.296 -2.146 RESID 11 (V): HA 3.425 3.425 3.513 -0.088 RESID 11 (V): C 177.830 177.830 177.354 0.476 RESID 11 (V): CA 66.930 66.930 65.749 1.181 RESID 11 (V): CB 31.520 31.520 31.035 0.485 RESID 11 (V): H 8.180 8.180 8.348 -0.168 RESID 12 (K): N 121.880 121.880 119.564 2.316 RESID 12 (K): HA 3.998 3.998 3.935 0.063 RESID 12 (K): C 176.790 176.790 178.976 -2.186 RESID 12 (K): CA 58.950 58.950 60.101 -1.151 RESID 12 (K): CB 32.120 32.120 32.010 0.111 RESID 12 (K): H 7.668 7.668 7.800 -0.132 RESID 13 (E): N 118.250 118.250 119.423 -1.173 RESID 13 (E): HA 4.085 4.085 3.931 0.154 RESID 13 (E): C 179.280 179.280 178.956 0.324 RESID 13 (E): CA 59.650 59.650 59.378 0.272 RESID 13 (E): CB 29.770 29.770 29.534 0.236 RESID 13 (E): H 8.149 8.149 8.070 0.079 RESID 14 (V): N 117.450 117.450 119.681 -2.231 RESID 14 (V): HA 4.007 4.007 3.427 0.580 RESID 14 (V): C 178.350 178.350 177.505 0.845 RESID 14 (V): CA 66.220 66.220 66.215 0.005 RESID 14 (V): CB 31.250 31.250 31.387 -0.137 RESID 14 (V): H 7.974 7.974 8.207 -0.233 RESID 15 (T): N 113.780 113.780 117.199 -3.419 RESID 15 (T): HA 3.771 3.771 3.560 0.211 RESID 15 (T): C 178.190 178.190 176.035 2.155 RESID 15 (T): CA 66.990 66.990 67.422 -0.432 RESID 15 (T): CB 68.590 68.590 68.524 0.066 RESID 15 (T): H 8.569 8.569 8.197 0.372 RESID 16 (D): N 123.420 123.420 121.050 2.370 RESID 16 (D): HA 4.545 4.545 4.329 0.216 RESID 16 (D): C 178.450 178.450 177.791 0.659 RESID 16 (D): CA 57.410 57.410 56.973 0.437 RESID 16 (D): CB 39.880 39.880 39.929 -0.049 RESID 16 (D): H 8.664 8.664 8.182 0.482 RESID 17 (E): N 120.180 120.180 118.142 2.038 RESID 17 (E): HA 4.089 4.089 4.041 0.048 RESID 17 (E): C 178.220 178.220 179.420 -1.200 RESID 17 (E): CA 59.050 59.050 58.846 0.204 RESID 17 (E): CB 28.850 28.850 29.379 -0.529 RESID 17 (E): H 7.705 7.705 7.432 0.273 RESID 18 (F): N 117.450 117.450 118.043 -0.593 RESID 18 (F): HA 4.396 4.396 4.513 -0.117 RESID 18 (F): C 177.130 177.130 178.077 -0.947 RESID 18 (F): CA 60.720 60.720 58.010 2.710 RESID 18 (F): CB 39.880 39.880 38.166 1.714 RESID 18 (F): H 7.911 7.911 7.403 0.508 RESID 19 (T): N 115.450 115.450 113.817 1.633 RESID 19 (T): HA 4.510 4.510 4.370 0.140 RESID 19 (T): C 175.160 175.160 174.996 0.164 RESID 19 (T): CA 63.880 63.880 63.445 0.435 RESID 19 (T): CB 69.450 69.450 67.818 1.632 RESID 19 (T): H 8.270 8.270 8.737 -0.467 RESID 20 (T): N 114.370 114.370 116.675 -2.305 RESID 20 (T): HA 4.262 4.262 4.087 0.175 RESID 20 (T): C 175.280 175.280 175.137 0.143 RESID 20 (T): CA 63.850 63.850 64.360 -0.510 RESID 20 (T): CB 69.250 69.250 68.718 0.532 RESID 20 (T): H 7.974 7.974 7.340 0.634 RESID 21 (K): N 119.710 119.710 118.953 0.757 RESID 21 (K): HA 4.291 4.291 4.258 0.033 RESID 21 (K): C 176.070 176.070 177.404 -1.334 RESID 21 (K): CA 57.180 57.180 56.543 0.637 RESID 21 (K): CB 32.830 32.830 31.579 1.251 RESID 21 (K): H 7.519 7.519 7.758 -0.239 RESID 22 (D): N 119.020 119.020 122.466 -3.446 RESID 22 (D): HA 4.730 4.730 4.583 0.147 RESID 22 (D): C 175.080 175.080 176.291 -1.211 RESID 22 (D): CA 53.770 53.770 55.274 -1.504 RESID 22 (D): CB 39.990 39.990 38.796 1.194 RESID 22 (D): H 7.841 7.841 8.147 -0.306 RESID 23 (Q): N 120.720 120.720 117.501 3.219 RESID 23 (Q): HA 4.425 4.425 4.107 0.318 RESID 23 (Q): C 175.860 175.860 176.419 -0.559 RESID 23 (Q): CA 57.530 57.530 58.105 -0.575 RESID 23 (Q): CB 29.050 29.050 28.839 0.211 RESID 23 (Q): H 8.313 8.313 8.424 -0.111 RESID 24 (D): N 119.150 119.150 114.294 4.856 RESID 24 (D): HA 4.655 4.655 4.752 -0.097 RESID 24 (D): C 174.840 174.840 174.603 0.237 RESID 24 (D): CA 54.560 54.560 53.892 0.668 RESID 24 (D): CB 41.290 41.290 42.860 -1.570 RESID 24 (D): H 8.313 8.313 8.095 0.218 RESID 25 (L): N 121.240 121.240 120.844 0.396 RESID 25 (L): HA 4.602 4.602 4.307 0.295 RESID 25 (L): C 176.550 176.550 176.769 -0.219 RESID 25 (L): CA 55.060 55.060 55.678 -0.618 RESID 25 (L): CB 43.520 43.520 42.715 0.805 RESID 25 (L): H 7.572 7.572 7.980 -0.408 RESID 26 (R): N 123.560 123.560 120.343 3.217 RESID 26 (R): HA 4.787 4.787 4.727 0.060 RESID 26 (R): C 174.040 174.040 174.405 -0.365 RESID 26 (R): CA 54.010 54.010 55.047 -1.038 RESID 26 (R): CB 33.170 33.170 33.262 -0.092 RESID 26 (R): H 8.385 8.385 8.323 0.062 RESID 27 (W): N 121.230 121.230 125.803 -4.573 RESID 27 (W): HA 4.608 4.608 4.866 -0.258 RESID 27 (W): C 176.280 176.280 176.521 -0.241 RESID 27 (W): CA 56.110 56.110 57.052 -0.942 RESID 27 (W): CB 30.350 30.350 29.729 0.622 RESID 27 (W): H 8.824 8.824 8.810 0.014 RESID 28 (Q): N 122.270 122.270 124.060 -1.790 RESID 28 (Q): HA 4.163 4.163 4.624 -0.461 RESID 28 (Q): C 176.280 176.280 177.036 -0.756 RESID 28 (Q): CA 56.850 56.850 54.343 2.507 RESID 28 (Q): CB 32.830 32.830 29.540 3.290 RESID 28 (Q): H 8.427 8.427 8.017 0.410 RESID 29 (S): HA 4.276 4.276 4.149 0.127 RESID 29 (S): CA 63.180 63.180 61.567 1.613 RESID 29 (S): CB 62.930 62.930 62.996 -0.066 RESID 30 (M): HA 4.430 4.430 4.249 0.181 RESID 30 (M): C 178.450 178.450 177.632 0.818 RESID 30 (M): CA 57.760 57.760 58.772 -1.012 RESID 30 (M): CB 32.120 32.120 32.059 0.060 RESID 31 (A): N 122.750 122.750 122.633 0.117 RESID 31 (A): HA 4.015 4.015 3.861 0.154 RESID 31 (A): C 178.090 178.090 179.524 -1.434 RESID 31 (A): CA 55.430 55.430 55.239 0.191 RESID 31 (A): CB 18.590 18.590 17.473 1.117 RESID 31 (A): H 7.619 7.619 7.708 -0.089 RESID 32 (I): N 117.950 117.950 117.698 0.252 RESID 32 (I): HA 3.691 3.691 3.747 -0.056 RESID 32 (I): C 178.410 178.410 177.887 0.523 RESID 32 (I): CA 63.290 63.290 64.806 -1.516 RESID 32 (I): CB 36.120 36.120 37.864 -1.744 RESID 32 (I): H 7.503 7.503 7.207 0.296 RESID 33 (M): N 118.790 118.790 118.712 0.078 RESID 33 (M): HA 4.269 4.269 4.152 0.117 RESID 33 (M): C 177.970 177.970 178.559 -0.589 RESID 33 (M): CA 57.670 57.670 57.365 0.305 RESID 33 (M): CB 32.040 32.040 31.074 0.966 RESID 33 (M): H 8.034 8.034 7.665 0.369 RESID 34 (A): N 122.470 122.470 122.623 -0.153 RESID 34 (A): HA 3.944 3.944 4.065 -0.121 RESID 34 (A): C 179.680 179.680 179.481 0.199 RESID 34 (A): CA 55.290 55.290 55.221 0.069 RESID 34 (A): CB 17.050 17.050 18.171 -1.121 RESID 34 (A): H 8.007 8.007 8.681 -0.674 RESID 35 (L): N 118.310 118.310 119.162 -0.852 RESID 35 (L): HA 3.945 3.945 4.072 -0.127 RESID 35 (L): C 179.630 179.630 179.509 0.121 RESID 35 (L): CA 57.880 57.880 58.142 -0.261 RESID 35 (L): CB 42.710 42.710 40.933 1.777 RESID 35 (L): H 8.003 8.003 7.637 0.366 RESID 36 (Q): N 122.480 122.480 118.255 4.225 RESID 36 (Q): HA 3.718 3.718 4.169 -0.451 RESID 36 (Q): C 177.850 177.850 178.998 -1.148 RESID 36 (Q): CA 60.150 60.150 58.931 1.219 RESID 36 (Q): CB 28.150 28.150 28.121 0.029 RESID 36 (Q): H 8.532 8.532 7.946 0.586 RESID 37 (E): N 120.790 120.790 119.763 1.027 RESID 37 (E): HA 4.043 4.043 4.434 -0.391 RESID 37 (E): C 179.190 179.190 179.010 0.180 RESID 37 (E): CA 59.650 59.650 58.778 0.873 RESID 37 (E): CB 28.120 28.120 29.354 -1.234 RESID 37 (E): H 8.562 8.562 8.410 0.152 RESID 38 (A): N 121.430 121.430 122.438 -1.008 RESID 38 (A): HA 4.228 4.228 4.026 0.202 RESID 38 (A): C 179.740 179.740 180.010 -0.270 RESID 38 (A): CA 54.550 54.550 55.260 -0.710 RESID 38 (A): CB 19.050 19.050 18.321 0.729 RESID 38 (A): H 8.626 8.626 8.480 0.146 RESID 39 (S): N 115.350 115.350 114.300 1.050 RESID 39 (S): HA 4.159 4.159 4.235 -0.076 RESID 39 (S): C 174.490 174.490 176.760 -2.270 RESID 39 (S): CA 62.550 62.550 61.797 0.753 RESID 39 (S): CB 64.580 64.580 63.342 1.238 RESID 39 (S): H 8.160 8.160 8.248 -0.088 RESID 40 (E): N 123.380 123.380 120.641 2.739 RESID 40 (E): HA 3.545 3.545 4.133 -0.588 RESID 40 (E): C 177.080 177.080 178.683 -1.603 RESID 40 (E): CA 59.890 59.890 58.939 0.951 RESID 40 (E): CB 28.150 28.150 29.392 -1.242 RESID 40 (E): H 7.632 7.632 8.078 -0.446 RESID 41 (A): N 120.090 120.090 122.557 -2.467 RESID 41 (A): HA 4.007 4.007 4.080 -0.073 RESID 41 (A): C 180.370 180.370 179.474 0.896 RESID 41 (A): CA 54.930 54.930 54.679 0.251 RESID 41 (A): CB 18.150 18.150 18.033 0.117 RESID 41 (A): H 7.860 7.860 8.066 -0.206 RESID 42 (Y): N 120.400 120.400 119.892 0.508 RESID 42 (Y): HA 3.970 3.970 4.118 -0.148 RESID 42 (Y): C 177.220 177.220 177.629 -0.409 RESID 42 (Y): CA 60.350 60.350 61.869 -1.519 RESID 42 (Y): CB 38.450 38.450 38.655 -0.205 RESID 42 (Y): H 8.266 8.266 8.102 0.164 RESID 43 (L): N 119.630 119.630 119.742 -0.112 RESID 43 (L): HA 3.812 3.812 3.879 -0.067 RESID 43 (L): C 177.790 177.790 178.612 -0.822 RESID 43 (L): CA 57.530 57.530 58.449 -0.919 RESID 43 (L): CB 41.990 41.990 41.863 0.127 RESID 43 (L): H 8.080 8.080 7.922 0.158 RESID 44 (V): N 118.320 118.320 118.796 -0.476 RESID 44 (V): HA 3.450 3.450 3.492 -0.042 RESID 44 (V): C 177.960 177.960 177.943 0.017 RESID 44 (V): CA 67.150 67.150 66.991 0.159 RESID 44 (V): CB 31.250 31.250 31.295 -0.045 RESID 44 (V): H 8.415 8.415 7.895 0.520 RESID 45 (G): N 106.020 106.020 107.800 -1.780 RESID 45 (G): C 176.070 176.070 175.926 0.144 RESID 45 (G): CA 47.410 47.410 47.139 0.271 RESID 45 (G): H 7.747 7.747 7.736 0.011 RESID 46 (L): N 122.340 122.340 123.604 -1.264 RESID 46 (L): HA 4.002 4.002 4.077 -0.075 RESID 46 (L): C 179.520 179.520 178.792 0.728 RESID 46 (L): CA 57.410 57.410 57.564 -0.154 RESID 46 (L): CB 42.350 42.350 42.040 0.310 RESID 46 (L): H 7.802 7.802 7.814 -0.012 RESID 47 (L): N 118.450 118.450 120.475 -2.025 RESID 47 (L): HA 4.169 4.169 3.956 0.213 RESID 47 (L): C 178.210 178.210 178.503 -0.293 RESID 47 (L): CA 56.950 56.950 58.202 -1.252 RESID 47 (L): CB 41.850 41.850 41.718 0.132 RESID 47 (L): H 8.082 8.082 8.547 -0.465 RESID 48 (E): N 116.980 116.980 116.377 0.603 RESID 48 (E): HA 4.142 4.142 3.963 0.179 RESID 48 (E): C 177.120 177.120 178.393 -1.273 RESID 48 (E): CA 57.450 57.450 58.596 -1.146 RESID 48 (E): CB 30.010 30.010 29.592 0.418 RESID 48 (E): H 7.870 7.870 8.286 -0.416 RESID 49 (H): N 114.660 114.660 114.276 0.384 RESID 49 (H): HA 4.878 4.878 4.726 0.152 RESID 49 (H): C 174.070 174.070 176.259 -2.189 RESID 49 (H): CA 55.760 55.760 57.629 -1.869 RESID 49 (H): CB 29.880 29.880 31.538 -1.657 RESID 49 (H): H 7.833 7.833 8.199 -0.366 RESID 50 (T): N 113.050 113.050 113.014 0.036 RESID 50 (T): HA 4.571 4.571 3.835 0.736 RESID 50 (T): C 173.390 173.390 175.133 -1.743 RESID 50 (T): CA 61.880 61.880 64.841 -2.961 RESID 50 (T): CB 70.350 70.350 67.838 2.512 RESID 50 (T): H 7.871 7.871 8.459 -0.588 RESID 51 (N): N 119.760 119.760 118.787 0.973 RESID 51 (N): HA 4.868 4.868 4.337 0.531 RESID 51 (N): C 175.440 175.440 175.830 -0.390 RESID 51 (N): CA 52.870 52.870 54.475 -1.605 RESID 51 (N): CB 38.470 38.470 37.160 1.310 RESID 51 (N): H 8.477 8.477 8.565 -0.088 RESID 52 (L): N 121.360 121.360 118.129 3.231 RESID 52 (L): HA 4.144 4.144 4.173 -0.029 RESID 52 (L): C 177.440 177.440 178.349 -0.909 RESID 52 (L): CA 56.880 56.880 55.930 0.950 RESID 52 (L): CB 42.240 42.240 41.073 1.167 RESID 52 (L): H 8.089 8.089 8.446 -0.357 RESID 53 (L): N 119.350 119.350 117.091 2.259 RESID 53 (L): HA 4.255 4.255 4.106 0.149 RESID 53 (L): C 177.360 177.360 178.380 -1.020 RESID 53 (L): CA 56.010 56.010 56.906 -0.896 RESID 53 (L): CB 41.770 41.770 39.828 1.942 RESID 53 (L): H 8.165 8.165 7.895 0.270 RESID 54 (A): N 122.310 122.310 122.322 -0.012 RESID 54 (A): HA 4.222 4.222 4.077 0.145 RESID 54 (A): C 177.620 177.620 178.888 -1.268 RESID 54 (A): CA 53.250 53.250 54.938 -1.688 RESID 54 (A): CB 18.820 18.820 18.629 0.191 RESID 54 (A): H 7.969 7.969 7.621 0.348 RESID 55 (L): N 117.930 117.930 115.848 2.082 RESID 55 (L): HA 4.233 4.233 4.193 0.040 RESID 55 (L): C 176.740 176.740 178.853 -2.113 RESID 55 (L): CA 55.420 55.420 56.974 -1.554 RESID 55 (L): CB 42.350 42.350 42.083 0.267 RESID 55 (L): H 7.696 7.696 7.803 -0.107 RESID 56 (H): N 117.120 117.120 116.741 0.379 RESID 56 (H): HA 4.665 4.665 4.438 0.227 RESID 56 (H): C 174.150 174.150 175.073 -0.923 RESID 56 (H): CA 55.420 55.420 58.639 -3.219 RESID 56 (H): CB 29.250 29.250 30.392 -1.142 RESID 56 (H): H 8.196 8.196 7.599 0.597 RESID 57 (L): N 120.690 120.690 118.200 2.490 RESID 57 (L): HA 4.414 4.414 4.631 -0.217 RESID 57 (L): C 175.760 175.760 175.364 0.396 RESID 57 (L): CA 55.410 55.410 54.205 1.205 RESID 57 (L): CB 42.470 42.470 44.763 -2.293 RESID 57 (L): H 7.989 7.989 7.573 0.416 RESID 58 (V): N 119.740 119.740 120.559 -0.819 RESID 58 (V): HA 4.485 4.485 4.519 -0.034 RESID 58 (V): C 173.880 173.880 174.016 -0.136 RESID 58 (V): CA 59.520 59.520 58.251 1.269 RESID 58 (V): CB 32.710 32.710 32.802 -0.092 RESID 58 (V): H 7.848 7.848 8.152 -0.304 RESID 59 (P): HA 4.449 4.449 4.422 0.027 RESID 59 (P): C 174.250 174.250 176.360 -2.110 RESID 59 (P): CA 63.200 63.200 62.781 0.419 RESID 59 (P): CB 32.120 32.120 32.229 -0.109 RESID 60 (R): N 121.450 121.450 122.942 -1.492 RESID 60 (R): HA 4.335 4.335 4.167 0.168 RESID 60 (R): C 176.620 176.620 177.823 -1.203 RESID 60 (R): CA 56.460 56.460 57.636 -1.176 RESID 60 (R): CB 30.720 30.720 30.143 0.577 RESID 60 (R): H 8.397 8.397 8.604 -0.207 RESID 61 (G): N 110.770 110.770 110.490 0.280 RESID 61 (G): C 174.090 174.090 174.680 -0.590 RESID 61 (G): CA 45.650 45.650 44.681 0.969 RESID 61 (G): H 8.541 8.541 8.563 -0.022 RESID 62 (S): N 115.890 115.890 115.000 0.890 RESID 62 (S): HA 4.470 4.470 4.113 0.357 RESID 62 (S): C 174.270 174.270 175.323 -1.053 RESID 62 (S): CA 58.750 58.750 59.293 -0.543 RESID 62 (S): CB 64.100 64.100 62.191 1.909 RESID 62 (S): H 8.145 8.145 7.977 0.168 RESID 63 (K): N 122.680 122.680 123.590 -0.910 RESID 63 (K): HA 4.372 4.372 3.955 0.417 RESID 63 (K): C 175.950 175.950 177.161 -1.211 RESID 63 (K): CA 56.120 56.120 58.127 -2.007 RESID 63 (K): CB 32.830 32.830 32.626 0.205 RESID 63 (K): H 8.336 8.336 8.406 -0.070 RESID 64 (R): N 120.930 120.930 115.993 4.937 RESID 64 (R): HA 4.395 4.395 4.087 0.308 RESID 64 (R): C 175.550 175.550 176.735 -1.185 RESID 64 (R): CA 56.350 56.350 57.537 -1.187 RESID 64 (R): CB 30.950 30.950 28.873 2.077 RESID 64 (R): H 8.187 8.187 8.353 -0.166 RESID 65 (I): N 121.120 121.120 116.851 4.269 RESID 65 (I): HA 4.255 4.255 3.809 0.446 RESID 65 (I): C 175.880 175.880 176.440 -0.560 RESID 65 (I): CA 61.170 61.170 63.102 -1.933 RESID 65 (I): CB 38.820 38.820 38.173 0.646 RESID 65 (I): H 8.165 8.165 7.728 0.437 RESID 66 (S): N 120.720 120.720 112.246 8.474 RESID 66 (S): HA 4.511 4.511 4.155 0.356 RESID 66 (S): C 174.490 174.490 174.207 0.283 RESID 66 (S): CA 58.580 58.580 58.704 -0.124 RESID 66 (S): CB 64.110 64.110 62.223 1.887 RESID 66 (S): H 8.346 8.346 8.205 0.141 RESID 67 (G): N 110.050 110.050 106.448 3.602 RESID 67 (G): C 175.840 175.840 174.199 1.641 RESID 67 (G): CA 45.480 45.480 44.495 0.985 RESID 67 (G): H 8.275 8.275 7.902 0.373 RESID 68 (L): N 120.990 120.990 123.294 -2.304 RESID 68 (L): HA 4.492 4.492 4.374 0.118 RESID 68 (L): C 177.450 177.450 178.347 -0.897 RESID 68 (L): CA 55.410 55.410 55.243 0.167 RESID 68 (L): CB 42.710 42.710 42.264 0.446 RESID 68 (L): H 8.057 8.057 8.627 -0.570 RESID 70 (Y): HA 4.039 4.039 4.199 -0.160 RESID 70 (Y): CA 61.650 61.650 61.634 0.016 RESID 70 (Y): CB 38.250 38.250 37.937 0.313 RESID 71 (E): N 117.580 117.580 118.618 -1.038 RESID 71 (E): HA 4.173 4.173 3.943 0.230 RESID 71 (E): CA 60.120 60.120 60.290 -0.170 RESID 71 (E): CB 29.080 29.080 29.211 -0.131 RESID 71 (E): H 8.999 8.999 8.880 0.119 RESID 72 (E): N 119.620 119.620 119.855 -0.235 RESID 72 (E): HA 4.165 4.165 4.029 0.136 RESID 72 (E): C 178.090 178.090 179.302 -1.212 RESID 72 (E): CA 58.350 58.350 59.293 -0.943 RESID 72 (E): CB 29.880 29.880 29.690 0.190 RESID 72 (E): H 7.760 7.760 7.947 -0.187 RESID 73 (V): N 117.510 117.510 119.395 -1.885 RESID 73 (V): HA 3.757 3.757 3.605 0.152 RESID 73 (V): C 176.620 176.620 178.298 -1.678 RESID 73 (V): CA 65.450 65.450 66.361 -0.911 RESID 73 (V): CB 31.540 31.540 30.914 0.626 RESID 73 (V): H 7.869 7.869 8.239 -0.370 RESID 74 (R): N 120.440 120.440 119.525 0.915 RESID 74 (R): HA 3.649 3.649 3.974 -0.325 RESID 74 (R): C 176.860 176.860 178.504 -1.644 RESID 74 (R): CA 59.950 59.950 58.809 1.141 RESID 74 (R): CB 30.070 30.070 29.626 0.444 RESID 74 (R): H 8.335 8.335 7.935 0.400 RESID 75 (A): N 119.490 119.490 122.226 -2.736 RESID 75 (A): HA 4.157 4.157 4.249 -0.092 RESID 75 (A): C 180.380 180.380 180.009 0.371 RESID 75 (A): CA 55.540 55.540 54.786 0.754 RESID 75 (A): CB 18.320 18.320 18.329 -0.009 RESID 75 (A): H 7.725 7.725 8.369 -0.644 RESID 76 (V): N 116.910 116.910 119.413 -2.503 RESID 76 (V): HA 4.125 4.125 3.889 0.236 RESID 76 (V): C 178.340 178.340 177.197 1.143 RESID 76 (V): CA 64.950 64.950 64.947 0.003 RESID 76 (V): CB 31.820 31.820 31.610 0.210 RESID 76 (V): H 7.814 7.814 8.322 -0.508 RESID 77 (L): N 121.020 121.020 120.567 0.453 RESID 77 (L): HA 4.425 4.425 3.876 0.549 RESID 77 (L): C 177.930 177.930 178.374 -0.444 RESID 77 (L): CA 57.250 57.250 58.215 -0.965 RESID 77 (L): CB 43.010 43.010 41.303 1.707 RESID 77 (L): H 8.389 8.389 7.788 0.601 RESID 78 (K): N 120.530 120.530 120.139 0.391 RESID 78 (K): HA 3.907 3.907 4.029 -0.122 RESID 78 (K): C 177.320 177.320 178.384 -1.064 RESID 78 (K): CA 61.350 61.350 60.478 0.872 RESID 78 (K): CB 32.450 32.450 32.022 0.428 RESID 78 (K): H 8.757 8.757 8.094 0.663 RESID 79 (S): N 113.040 113.040 115.546 -2.506 RESID 79 (S): HA 4.270 4.270 4.153 0.117 RESID 79 (S): C 177.320 177.320 176.372 0.948 RESID 79 (S): CA 62.250 62.250 61.656 0.594 RESID 79 (S): CB 63.050 63.050 62.776 0.274 RESID 79 (S): H 8.055 8.055 7.635 0.420 RESID 80 (F): N 123.520 123.520 123.795 -0.275 RESID 80 (F): HA 4.255 4.255 4.172 0.083 RESID 80 (F): C 176.480 176.480 177.072 -0.592 RESID 80 (F): CA 60.650 60.650 61.298 -0.648 RESID 80 (F): CB 39.450 39.450 38.829 0.621 RESID 80 (F): H 7.734 7.734 8.147 -0.413 RESID 81 (L): N 119.370 119.370 119.762 -0.392 RESID 81 (L): HA 3.558 3.558 3.369 0.189 RESID 81 (L): C 178.280 178.280 179.047 -0.767 RESID 81 (L): CA 57.650 57.650 58.203 -0.553 RESID 81 (L): CB 42.750 42.750 41.481 1.269 RESID 81 (L): H 8.693 8.693 9.021 -0.328 RESID 82 (E): N 118.350 118.350 118.949 -0.599 RESID 82 (E): HA 3.785 3.785 3.885 -0.100 RESID 82 (E): C 177.870 177.870 179.409 -1.539 RESID 82 (E): CA 60.550 60.550 59.501 1.049 RESID 82 (E): CB 29.280 29.280 28.979 0.301 RESID 82 (E): H 8.869 8.869 8.705 0.164 RESID 83 (S): N 113.610 113.610 115.495 -1.885 RESID 83 (S): HA 4.165 4.165 4.132 0.033 RESID 83 (S): C 177.830 177.830 176.770 1.060 RESID 83 (S): CA 61.150 61.150 62.209 -1.059 RESID 83 (S): CB 62.750 62.750 63.122 -0.372 RESID 83 (S): H 7.474 7.474 8.289 -0.815 RESID 84 (V): N 121.040 121.040 122.532 -1.492 RESID 84 (V): HA 3.660 3.660 3.460 0.200 RESID 84 (V): C 179.270 179.270 177.826 1.444 RESID 84 (V): CA 65.750 65.750 66.717 -0.967 RESID 84 (V): CB 32.030 32.030 31.262 0.768 RESID 84 (V): H 7.668 7.668 7.993 -0.325 RESID 85 (I): N 123.350 123.350 119.465 3.885 RESID 85 (I): HA 3.537 3.537 3.540 -0.003 RESID 85 (I): C 176.550 176.550 177.970 -1.420 RESID 85 (I): CA 66.710 66.710 65.484 1.226 RESID 85 (I): CB 36.210 36.210 37.471 -1.261 RESID 85 (I): H 9.086 9.086 7.825 1.261 RESID 86 (R): N 120.150 120.150 119.519 0.631 RESID 86 (R): HA 3.802 3.802 3.948 -0.146 RESID 86 (R): C 178.920 178.920 178.976 -0.056 RESID 86 (R): CA 59.980 59.980 60.094 -0.114 RESID 86 (R): CB 29.650 29.650 30.004 -0.354 RESID 86 (R): H 8.125 8.125 7.634 0.491 RESID 87 (D): N 118.810 118.810 118.975 -0.165 RESID 87 (D): HA 4.537 4.537 4.589 -0.052 RESID 87 (D): C 178.050 178.050 178.707 -0.657 RESID 87 (D): CA 57.140 57.140 56.734 0.406 RESID 87 (D): CB 40.520 40.520 40.236 0.284 RESID 87 (D): H 7.668 7.668 8.484 -0.816 RESID 88 (S): N 119.350 119.350 116.867 2.483 RESID 88 (S): HA 4.166 4.166 4.796 -0.630 RESID 88 (S): C 175.350 175.350 176.021 -0.671 RESID 88 (S): CA 57.170 57.170 61.393 -4.223 RESID 88 (S): CB 64.050 64.050 63.102 0.948 RESID 88 (S): H 8.506 8.506 8.310 0.196 RESID 89 (V): N 121.240 121.240 123.001 -1.761 RESID 89 (V): HA 3.611 3.611 4.020 -0.409 RESID 89 (V): C 177.440 177.440 177.438 0.002 RESID 89 (V): CA 65.990 65.990 65.092 0.898 RESID 89 (V): CB 31.240 31.240 31.931 -0.691 RESID 89 (V): H 8.505 8.505 8.674 -0.169 RESID 90 (T): N 117.040 117.040 117.368 -0.328 RESID 90 (T): HA 4.013 4.013 3.957 0.056 RESID 90 (T): C 177.410 177.410 176.785 0.625 RESID 90 (T): CA 66.550 66.550 67.549 -0.999 RESID 90 (T): CB 68.220 68.220 68.490 -0.270 RESID 90 (T): H 8.016 8.016 7.677 0.339 RESID 91 (Y): N 122.770 122.770 120.318 2.452 RESID 91 (Y): HA 4.162 4.162 4.394 -0.232 RESID 91 (Y): C 178.180 178.180 178.404 -0.224 RESID 91 (Y): CA 62.470 62.470 61.417 1.053 RESID 91 (Y): CB 38.030 38.030 37.951 0.079 RESID 91 (Y): H 7.822 7.822 7.740 0.082 RESID 92 (T): N 119.350 119.350 113.194 6.156 RESID 92 (T): HA 3.678 3.678 4.042 -0.364 RESID 92 (T): C 175.880 175.880 177.287 -1.407 RESID 92 (T): CA 67.390 67.390 66.677 0.713 RESID 92 (T): CB 69.190 69.190 68.876 0.314 RESID 92 (T): H 8.160 8.160 8.553 -0.393 RESID 93 (E): N 118.840 118.840 122.180 -3.340 RESID 93 (E): HA 4.238 4.238 4.022 0.216 RESID 93 (E): C 181.340 181.340 179.241 2.099 RESID 93 (E): CA 58.290 58.290 59.443 -1.153 RESID 93 (E): CB 28.890 28.890 28.928 -0.038 RESID 93 (E): H 8.514 8.514 8.957 -0.443 RESID 94 (H): N 120.870 120.870 119.552 1.318 RESID 94 (H): HA 4.465 4.465 4.326 0.139 RESID 94 (H): C 175.390 175.390 175.105 0.285 RESID 94 (H): CA 58.250 58.250 59.005 -0.755 RESID 94 (H): CB 28.110 28.110 29.974 -1.864 RESID 94 (H): H 8.531 8.531 8.388 0.143 RESID 95 (A): N 121.010 121.010 120.295 0.715 RESID 95 (A): HA 4.335 4.335 4.466 -0.131 RESID 95 (A): C 175.380 175.380 175.765 -0.385 RESID 95 (A): CA 51.750 51.750 51.477 0.273 RESID 95 (A): CB 18.710 18.710 19.132 -0.422 RESID 95 (A): H 7.525 7.525 7.377 0.148 RESID 96 (K): N 115.990 115.990 114.646 1.344 RESID 96 (K): HA 3.955 3.955 3.851 0.104 RESID 96 (K): C 175.020 175.020 176.262 -1.242 RESID 96 (K): CA 56.590 56.590 57.401 -0.811 RESID 96 (K): CB 28.650 28.650 29.277 -0.627 RESID 96 (K): H 8.232 8.232 8.064 0.168 RESID 97 (R): N 116.850 116.850 120.273 -3.423 RESID 97 (R): HA 4.651 4.651 4.349 0.302 RESID 97 (R): C 175.250 175.250 174.872 0.378 RESID 97 (R): CA 55.010 55.010 55.169 -0.159 RESID 97 (R): CB 35.170 35.170 32.214 2.956 RESID 97 (R): H 7.685 7.685 8.338 -0.653 RESID 98 (K): N 115.990 115.990 119.625 -3.635 RESID 98 (K): HA 4.409 4.409 4.605 -0.196 RESID 98 (K): C 174.320 174.320 174.753 -0.433 RESID 98 (K): CA 54.500 54.500 55.789 -1.289 RESID 98 (K): CB 33.590 33.590 32.081 1.509 RESID 98 (K): H 8.232 8.232 8.322 -0.090 RESID 99 (T): N 114.310 114.310 115.580 -1.270 RESID 99 (T): HA 4.769 4.769 4.670 0.099 RESID 99 (T): C 172.170 172.170 172.555 -0.385 RESID 99 (T): CA 60.510 60.510 61.760 -1.250 RESID 99 (T): CB 70.180 70.180 72.180 -2.000 RESID 99 (T): H 6.768 6.768 7.829 -1.061 RESID 100 (V): N 128.820 128.820 125.465 3.355 RESID 100 (V): HA 3.987 3.987 4.093 -0.106 RESID 100 (V): C 175.690 175.690 174.893 0.797 RESID 100 (V): CA 61.950 61.950 60.404 1.546 RESID 100 (V): CB 32.290 32.290 31.514 0.777 RESID 100 (V): H 8.690 8.690 9.082 -0.392 RESID 101 (T): N 118.310 118.310 116.985 1.325 RESID 101 (T): HA 4.798 4.798 4.617 0.181 RESID 101 (T): C 176.460 176.460 175.189 1.271 RESID 101 (T): CA 59.990 59.990 59.615 0.375 RESID 101 (T): CB 72.550 72.550 72.027 0.523 RESID 101 (T): H 9.263 9.263 8.205 1.058 RESID 102 (S): N 115.810 115.810 119.721 -3.911 RESID 102 (S): HA 3.913 3.913 4.176 -0.263 RESID 102 (S): C 175.210 175.210 175.773 -0.563 RESID 102 (S): CA 61.850 61.850 61.074 0.776 RESID 102 (S): CB 61.850 61.850 62.345 -0.495 RESID 102 (S): H 9.148 9.148 8.881 0.267 RESID 103 (L): N 121.540 121.540 123.735 -2.195 RESID 103 (L): HA 3.965 3.965 3.877 0.088 RESID 103 (L): C 177.780 177.780 177.827 -0.047 RESID 103 (L): CA 57.630 57.630 58.041 -0.411 RESID 103 (L): CB 41.430 41.430 41.450 -0.020 RESID 103 (L): H 7.389 7.389 7.501 -0.112 RESID 104 (D): N 120.260 120.260 118.559 1.701 RESID 104 (D): HA 4.240 4.240 3.781 0.459 RESID 104 (D): C 177.230 177.230 178.385 -1.155 RESID 104 (D): CA 58.140 58.140 56.615 1.525 RESID 104 (D): CB 41.050 41.050 40.442 0.608 RESID 104 (D): H 7.240 7.240 7.402 -0.162 RESID 105 (V): N 118.230 118.230 120.103 -1.873 RESID 105 (V): HA 4.025 4.025 3.673 0.352 RESID 105 (V): C 177.550 177.550 178.210 -0.660 RESID 105 (V): CA 65.270 65.270 66.557 -1.287 RESID 105 (V): CB 31.570 31.570 31.473 0.097 RESID 105 (V): H 7.150 7.150 7.470 -0.320 RESID 106 (V): N 120.450 120.450 120.453 -0.003 RESID 106 (V): HA 3.512 3.512 3.560 -0.048 RESID 106 (V): C 178.520 178.520 178.492 0.028 RESID 106 (V): CA 67.440 67.440 67.120 0.320 RESID 106 (V): CB 31.770 31.770 31.740 0.030 RESID 106 (V): H 8.380 8.380 7.907 0.473 RESID 107 (Y): N 120.160 120.160 118.597 1.563 RESID 107 (Y): HA 4.113 4.113 4.108 0.005 RESID 107 (Y): C 177.950 177.950 177.933 0.017 RESID 107 (Y): CA 60.150 60.150 58.786 1.364 RESID 107 (Y): CB 36.210 36.210 36.219 -0.009 RESID 107 (Y): H 8.246 8.246 7.917 0.329 RESID 108 (A): N 123.660 123.660 122.195 1.465 RESID 108 (A): HA 4.018 4.018 4.171 -0.153 RESID 108 (A): C 180.350 180.350 179.830 0.520 RESID 108 (A): CA 55.670 55.670 55.164 0.505 RESID 108 (A): CB 20.650 20.650 18.382 2.268 RESID 108 (A): H 7.912 7.912 8.249 -0.337 RESID 109 (L): N 119.820 119.820 119.660 0.160 RESID 109 (L): HA 3.887 3.887 4.383 -0.496 RESID 109 (L): C 179.290 179.290 179.251 0.039 RESID 109 (L): CA 57.870 57.870 57.242 0.628 RESID 109 (L): CB 41.430 41.430 41.962 -0.533 RESID 109 (L): H 8.727 8.727 8.459 0.268 RESID 110 (K): N 120.420 120.420 120.201 0.219 RESID 110 (K): HA 4.158 4.158 4.235 -0.077 RESID 110 (K): C 179.470 179.470 179.763 -0.293 RESID 110 (K): CA 58.850 58.850 59.415 -0.565 RESID 110 (K): CB 32.050 32.050 32.483 -0.433 RESID 110 (K): H 8.180 8.180 8.484 -0.304 RESID 111 (R): N 119.820 119.820 117.229 2.591 RESID 111 (R): HA 4.142 4.142 4.260 -0.118 RESID 111 (R): C 177.240 177.240 178.370 -1.130 RESID 111 (R): CA 58.150 58.150 58.233 -0.082 RESID 111 (R): CB 29.810 29.810 29.870 -0.060 RESID 111 (R): H 7.765 7.765 7.866 -0.101 RESID 112 (Q): N 116.120 116.120 118.083 -1.963 RESID 112 (Q): HA 4.435 4.435 4.299 0.136 RESID 112 (Q): C 176.060 176.060 176.420 -0.360 RESID 112 (Q): CA 55.550 55.550 56.469 -0.919 RESID 112 (Q): CB 28.760 28.760 29.226 -0.466 RESID 112 (Q): H 7.856 7.856 7.707 0.149 RESID 113 (G): N 108.070 108.070 106.256 1.814 RESID 113 (G): C 174.240 174.240 173.858 0.382 RESID 113 (G): CA 45.953 45.953 44.582 1.371 RESID 113 (G): H 8.048 8.048 7.671 0.377 RESID 114 (R): N 119.710 119.710 120.485 -0.775 RESID 114 (R): HA 4.565 4.565 4.576 -0.011 RESID 114 (R): C 175.490 175.490 176.460 -0.970 RESID 114 (R): CA 57.950 57.950 54.438 3.512 RESID 114 (R): CB 31.510 31.510 31.493 0.017 RESID 114 (R): H 8.116 8.116 8.208 -0.092 RESID 115 (T): N 114.890 114.890 112.763 2.127 RESID 115 (T): HA 4.262 4.262 3.762 0.500 RESID 115 (T): C 173.460 173.460 173.352 0.108 RESID 115 (T): CA 61.820 61.820 62.755 -0.935 RESID 115 (T): CB 70.050 70.050 67.519 2.531 RESID 115 (T): H 8.143 8.143 8.487 -0.344 RESID 116 (L): N 124.070 124.070 120.419 3.651 RESID 116 (L): HA 4.425 4.425 4.379 0.046 RESID 116 (L): C 175.830 175.830 177.497 -1.667 RESID 116 (L): CA 54.760 54.760 55.508 -0.749 RESID 116 (L): CB 43.280 43.280 42.474 0.806 RESID 116 (L): H 8.143 8.143 7.670 0.473 RESID 117 (Y): N 121.630 121.630 123.406 -1.776 RESID 117 (Y): HA 4.550 4.550 4.682 -0.132 RESID 117 (Y): C 175.830 175.830 176.393 -0.563 RESID 117 (Y): CA 58.140 58.140 58.065 0.075 RESID 117 (Y): CB 38.850 38.850 38.722 0.128 RESID 117 (Y): H 8.213 8.213 8.835 -0.622 RESID 118 (G): N 110.050 110.050 106.257 3.793 RESID 118 (G): C 173.660 173.660 174.746 -1.086 RESID 118 (G): CA 45.470 45.470 45.049 0.421 RESID 118 (G): H 8.275 8.275 8.010 0.265 RESID 119 (F): N 119.610 119.610 120.367 -0.757 RESID 119 (F): HA 4.612 4.612 4.429 0.183 RESID 119 (F): C 175.280 175.280 176.977 -1.697 RESID 119 (F): CA 58.060 58.060 58.584 -0.524 RESID 119 (F): CB 40.050 40.050 39.191 0.859 RESID 119 (F): H 8.033 8.033 8.022 0.011 RESID 120 (G): N 110.930 110.930 107.924 3.006 RESID 120 (G): C 173.050 173.050 174.818 -1.768 RESID 120 (G): CA 45.650 45.650 44.485 1.165 RESID 120 (G): H 8.334 8.334 8.083 0.251 N HA C CA CB H RESID 3 (S): 0.761 0.079 ----- -0.181 0.371 -0.080 RESID 4 (K): -1.336 0.094 ----- -0.558 -0.403 0.479 RESID 7 (F): ----- -0.161 0.208 2.581 1.256 ----- RESID 8 (A): -0.769 0.204 -1.572 0.614 -0.405 0.884 RESID 9 (R): 0.941 0.141 -1.046 -0.625 -0.115 0.124 RESID 10 (L): -0.173 0.251 -1.109 -0.279 -0.103 -0.596 RESID 11 (V): -2.146 -0.088 0.476 1.181 0.485 -0.168 RESID 12 (K): 2.316 0.063 -2.186 -1.151 0.111 -0.132 RESID 13 (E): -1.173 0.154 0.324 0.272 0.236 0.079 RESID 14 (V): -2.231 0.580 0.845 0.005 -0.137 -0.233 RESID 15 (T): -3.419 0.211 2.155 -0.432 0.066 0.372 RESID 16 (D): 2.370 0.216 0.659 0.437 -0.049 0.482 RESID 17 (E): 2.038 0.048 -1.200 0.204 -0.529 0.273 RESID 18 (F): -0.593 -0.117 -0.947 2.710 1.714 0.508 RESID 19 (T): 1.633 0.140 0.164 0.435 1.632 -0.467 RESID 20 (T): -2.305 0.175 0.143 -0.510 0.532 0.634 RESID 21 (K): 0.757 0.033 -1.334 0.637 1.251 -0.239 RESID 22 (D): -3.446 0.147 -1.211 -1.504 1.194 -0.306 RESID 23 (Q): 3.219 0.318 -0.559 -0.575 0.211 -0.111 RESID 24 (D): 4.856 -0.097 0.237 0.668 -1.570 0.218 RESID 25 (L): 0.396 0.295 -0.219 -0.618 0.805 -0.408 RESID 26 (R): 3.217 0.060 -0.365 -1.038 -0.092 0.062 RESID 27 (W): -4.573 -0.258 -0.241 -0.942 0.622 0.014 RESID 28 (Q): -1.790 -0.461 -0.756 2.507 3.290 0.410 RESID 29 (S): ----- 0.127 ----- 1.613 -0.066 ----- RESID 30 (M): ----- 0.181 0.818 -1.012 0.060 ----- RESID 31 (A): 0.117 0.154 -1.434 0.191 1.117 -0.089 RESID 32 (I): 0.252 -0.056 0.523 -1.516 -1.744 0.296 RESID 33 (M): 0.078 0.117 -0.589 0.305 0.966 0.369 RESID 34 (A): -0.153 -0.121 0.199 0.069 -1.121 -0.674 RESID 35 (L): -0.852 -0.127 0.121 -0.261 1.777 0.366 RESID 36 (Q): 4.225 -0.451 -1.148 1.219 0.029 0.586 RESID 37 (E): 1.027 -0.391 0.180 0.873 -1.234 0.152 RESID 38 (A): -1.008 0.202 -0.270 -0.710 0.729 0.146 RESID 39 (S): 1.050 -0.076 -2.270 0.753 1.238 -0.088 RESID 40 (E): 2.739 -0.588 -1.603 0.951 -1.242 -0.446 RESID 41 (A): -2.467 -0.073 0.896 0.251 0.117 -0.206 RESID 42 (Y): 0.508 -0.148 -0.409 -1.519 -0.205 0.164 RESID 43 (L): -0.112 -0.067 -0.822 -0.919 0.127 0.158 RESID 44 (V): -0.476 -0.042 0.017 0.159 -0.045 0.520 RESID 45 (G): -1.780 ----- 0.144 0.271 ----- 0.011 RESID 46 (L): -1.264 -0.075 0.728 -0.154 0.310 -0.012 RESID 47 (L): -2.025 0.213 -0.293 -1.252 0.132 -0.465 RESID 48 (E): 0.603 0.179 -1.273 -1.146 0.418 -0.416 RESID 49 (H): 0.384 0.152 -2.189 -1.869 -1.657 -0.366 RESID 50 (T): 0.036 0.736 -1.743 -2.961 2.512 -0.588 RESID 51 (N): 0.973 0.531 -0.390 -1.605 1.310 -0.088 RESID 52 (L): 3.231 -0.029 -0.909 0.950 1.167 -0.357 RESID 53 (L): 2.259 0.149 -1.020 -0.896 1.942 0.270 RESID 54 (A): -0.012 0.145 -1.268 -1.688 0.191 0.348 RESID 55 (L): 2.082 0.040 -2.113 -1.554 0.267 -0.107 RESID 56 (H): 0.379 0.227 -0.923 -3.219 -1.142 0.597 RESID 57 (L): 2.490 -0.217 0.396 1.205 -2.293 0.416 RESID 58 (V): -0.819 -0.034 -0.136 1.269 -0.092 -0.304 RESID 59 (P): ----- 0.027 -2.110 0.419 -0.109 ----- RESID 60 (R): -1.492 0.168 -1.203 -1.176 0.577 -0.207 RESID 61 (G): 0.280 ----- -0.590 0.969 ----- -0.022 RESID 62 (S): 0.890 0.357 -1.053 -0.543 1.909 0.168 RESID 63 (K): -0.910 0.417 -1.211 -2.007 0.205 -0.070 RESID 64 (R): 4.937 0.308 -1.185 -1.187 2.077 -0.166 RESID 65 (I): 4.269 0.446 -0.560 -1.933 0.646 0.437 RESID 66 (S): 8.474 0.356 0.283 -0.124 1.887 0.141 RESID 67 (G): 3.602 ----- 1.641 0.985 ----- 0.373 RESID 68 (L): -2.304 0.118 -0.897 0.167 0.446 -0.570 RESID 70 (Y): ----- -0.160 ----- 0.016 0.313 ----- RESID 71 (E): -1.038 0.230 ----- -0.170 -0.131 0.119 RESID 72 (E): -0.235 0.136 -1.212 -0.943 0.190 -0.187 RESID 73 (V): -1.885 0.152 -1.678 -0.911 0.626 -0.370 RESID 74 (R): 0.915 -0.325 -1.644 1.141 0.444 0.400 RESID 75 (A): -2.736 -0.092 0.371 0.754 -0.009 -0.644 RESID 76 (V): -2.503 0.236 1.143 0.003 0.210 -0.508 RESID 77 (L): 0.453 0.549 -0.444 -0.965 1.707 0.601 RESID 78 (K): 0.391 -0.122 -1.064 0.872 0.428 0.663 RESID 79 (S): -2.506 0.117 0.948 0.594 0.274 0.420 RESID 80 (F): -0.275 0.083 -0.592 -0.648 0.621 -0.413 RESID 81 (L): -0.392 0.189 -0.767 -0.553 1.269 -0.328 RESID 82 (E): -0.599 -0.100 -1.539 1.049 0.301 0.164 RESID 83 (S): -1.885 0.033 1.060 -1.059 -0.372 -0.815 RESID 84 (V): -1.492 0.200 1.444 -0.967 0.768 -0.325 RESID 85 (I): 3.885 -0.003 -1.420 1.226 -1.261 1.261 RESID 86 (R): 0.631 -0.146 -0.056 -0.114 -0.354 0.491 RESID 87 (D): -0.165 -0.052 -0.657 0.406 0.284 -0.816 RESID 88 (S): 2.483 -0.630 -0.671 -4.223 0.948 0.196 RESID 89 (V): -1.761 -0.409 0.002 0.898 -0.691 -0.169 RESID 90 (T): -0.328 0.056 0.625 -0.999 -0.270 0.339 RESID 91 (Y): 2.452 -0.232 -0.224 1.053 0.079 0.082 RESID 92 (T): 6.156 -0.364 -1.407 0.713 0.314 -0.393 RESID 93 (E): -3.340 0.216 2.099 -1.153 -0.038 -0.443 RESID 94 (H): 1.318 0.139 0.285 -0.755 -1.864 0.143 RESID 95 (A): 0.715 -0.131 -0.385 0.273 -0.422 0.148 RESID 96 (K): 1.344 0.104 -1.242 -0.811 -0.627 0.168 RESID 97 (R): -3.423 0.302 0.378 -0.159 2.956 -0.653 RESID 98 (K): -3.635 -0.196 -0.433 -1.289 1.509 -0.090 RESID 99 (T): -1.270 0.099 -0.385 -1.250 -2.000 -1.061 RESID 100 (V): 3.355 -0.106 0.797 1.546 0.777 -0.392 RESID 101 (T): 1.325 0.181 1.271 0.375 0.523 1.058 RESID 102 (S): -3.911 -0.263 -0.563 0.776 -0.495 0.267 RESID 103 (L): -2.195 0.088 -0.047 -0.411 -0.020 -0.112 RESID 104 (D): 1.701 0.459 -1.155 1.525 0.608 -0.162 RESID 105 (V): -1.873 0.352 -0.660 -1.287 0.097 -0.320 RESID 106 (V): -0.003 -0.048 0.028 0.320 0.030 0.473 RESID 107 (Y): 1.563 0.005 0.017 1.364 -0.009 0.329 RESID 108 (A): 1.465 -0.153 0.520 0.505 2.268 -0.337 RESID 109 (L): 0.160 -0.496 0.039 0.628 -0.533 0.268 RESID 110 (K): 0.219 -0.077 -0.293 -0.565 -0.433 -0.304 RESID 111 (R): 2.591 -0.118 -1.130 -0.082 -0.060 -0.101 RESID 112 (Q): -1.963 0.136 -0.360 -0.919 -0.466 0.149 RESID 113 (G): 1.814 ----- 0.382 1.371 ----- 0.377 RESID 114 (R): -0.775 -0.011 -0.970 3.512 0.017 -0.092 RESID 115 (T): 2.127 0.500 0.108 -0.935 2.531 -0.344 RESID 116 (L): 3.651 0.046 -1.667 -0.749 0.806 0.473 RESID 117 (Y): -1.776 -0.132 -0.563 0.075 0.128 -0.622 RESID 118 (G): 3.793 ----- -1.086 0.421 ----- 0.265 RESID 119 (F): -0.757 0.183 -1.697 -0.524 0.859 0.011 RESID 120 (G): 3.006 ----- -1.768 1.165 ----- 0.251 DATA CS_STAT_INFO N RMS: 2.311 ppm Count: 110 Average Difference: -0.296 +/- 2.302 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 122 Average Difference: -0.064 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 110 Average Difference: 0.431 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 116 Average Difference: 0.123 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 110 Average Difference: -0.300 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 110 Average Difference: -0.011 +/- 0.413 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.175 4.175 4.103 0.072 RESID 2 (I): CA 61.880 61.880 63.154 -1.274 RESID 2 (I): CB 37.770 37.770 37.776 -0.006 RESID 3 (S): N 116.020 116.020 117.173 -1.153 RESID 3 (S): HA 4.435 4.435 4.250 0.185 RESID 3 (S): CA 59.590 59.590 60.743 -1.153 RESID 3 (S): CB 63.640 63.640 63.242 0.398 RESID 3 (S): H 7.913 7.913 8.261 -0.348 RESID 4 (K): N 120.030 120.030 118.811 1.219 RESID 4 (K): HA 4.380 4.380 4.295 0.085 RESID 4 (K): CA 56.150 56.150 54.744 1.406 RESID 4 (K): CB 32.850 32.850 32.783 0.067 RESID 4 (K): H 7.979 7.979 7.555 0.424 RESID 7 (F): HA 4.023 4.023 4.234 -0.211 RESID 7 (F): C 176.700 176.700 177.755 -1.055 RESID 7 (F): CA 63.150 63.150 60.448 2.702 RESID 7 (F): CB 39.880 39.880 38.096 1.784 RESID 8 (A): N 121.230 121.230 122.199 -0.969 RESID 8 (A): HA 3.920 3.920 3.966 -0.046 RESID 8 (A): C 178.010 178.010 179.615 -1.605 RESID 8 (A): CA 55.630 55.630 55.360 0.270 RESID 8 (A): CB 17.750 17.750 18.245 -0.495 RESID 8 (A): H 8.715 8.715 8.101 0.614 RESID 9 (R): N 118.910 118.910 118.440 0.470 RESID 9 (R): HA 4.081 4.081 3.956 0.125 RESID 9 (R): C 177.790 177.790 178.980 -1.190 RESID 9 (R): CA 58.700 58.700 59.595 -0.895 RESID 9 (R): CB 30.120 30.120 30.217 -0.097 RESID 9 (R): H 7.618 7.618 7.604 0.014 RESID 10 (L): N 120.830 120.830 120.923 -0.093 RESID 10 (L): HA 4.233 4.233 3.948 0.285 RESID 10 (L): C 177.780 177.780 178.913 -1.133 RESID 10 (L): CA 57.680 57.680 58.042 -0.362 RESID 10 (L): CB 41.680 41.680 41.667 0.013 RESID 10 (L): H 7.752 7.752 8.545 -0.793 RESID 11 (V): N 117.150 117.150 119.445 -2.295 RESID 11 (V): HA 3.425 3.425 3.546 -0.121 RESID 11 (V): C 177.830 177.830 178.244 -0.414 RESID 11 (V): CA 66.930 66.930 66.838 0.092 RESID 11 (V): CB 31.520 31.520 30.929 0.591 RESID 11 (V): H 8.180 8.180 8.691 -0.511 RESID 12 (K): N 121.880 121.880 119.728 2.152 RESID 12 (K): HA 3.998 3.998 3.958 0.040 RESID 12 (K): C 176.790 176.790 179.108 -2.318 RESID 12 (K): CA 58.950 58.950 60.126 -1.176 RESID 12 (K): CB 32.120 32.120 32.040 0.080 RESID 12 (K): H 7.668 7.668 8.383 -0.715 RESID 13 (E): N 118.250 118.250 119.659 -1.409 RESID 13 (E): HA 4.085 4.085 3.917 0.168 RESID 13 (E): C 179.280 179.280 178.884 0.396 RESID 13 (E): CA 59.650 59.650 59.356 0.294 RESID 13 (E): CB 29.770 29.770 29.552 0.218 RESID 13 (E): H 8.149 8.149 8.096 0.053 RESID 14 (V): N 117.450 117.450 119.657 -2.207 RESID 14 (V): HA 4.007 4.007 3.459 0.548 RESID 14 (V): C 178.350 178.350 177.939 0.411 RESID 14 (V): CA 66.220 66.220 66.425 -0.205 RESID 14 (V): CB 31.250 31.250 30.962 0.288 RESID 14 (V): H 7.974 7.974 8.429 -0.455 RESID 15 (T): N 113.780 113.780 116.288 -2.508 RESID 15 (T): HA 3.771 3.771 3.645 0.126 RESID 15 (T): C 178.190 178.190 176.377 1.813 RESID 15 (T): CA 66.990 66.990 67.179 -0.189 RESID 15 (T): CB 68.590 68.590 68.285 0.305 RESID 15 (T): H 8.569 8.569 8.132 0.437 RESID 16 (D): N 123.420 123.420 121.760 1.660 RESID 16 (D): HA 4.545 4.545 4.382 0.163 RESID 16 (D): C 178.450 178.450 177.913 0.537 RESID 16 (D): CA 57.410 57.410 57.119 0.291 RESID 16 (D): CB 39.880 39.880 39.911 -0.031 RESID 16 (D): H 8.664 8.664 8.176 0.488 RESID 17 (E): N 120.180 120.180 118.596 1.584 RESID 17 (E): HA 4.089 4.089 4.044 0.045 RESID 17 (E): C 178.220 178.220 179.782 -1.562 RESID 17 (E): CA 59.050 59.050 58.972 0.078 RESID 17 (E): CB 28.850 28.850 29.595 -0.745 RESID 17 (E): H 7.705 7.705 7.454 0.251 RESID 18 (F): N 117.450 117.450 118.313 -0.863 RESID 18 (F): HA 4.396 4.396 4.514 -0.118 RESID 18 (F): C 177.130 177.130 178.053 -0.923 RESID 18 (F): CA 60.720 60.720 58.068 2.652 RESID 18 (F): CB 39.880 39.880 38.346 1.534 RESID 18 (F): H 7.911 7.911 7.394 0.517 RESID 19 (T): N 115.450 115.450 114.154 1.296 RESID 19 (T): HA 4.510 4.510 4.338 0.172 RESID 19 (T): C 175.160 175.160 174.884 0.276 RESID 19 (T): CA 63.880 63.880 63.187 0.693 RESID 19 (T): CB 69.450 69.450 68.559 0.891 RESID 19 (T): H 8.270 8.270 8.696 -0.426 RESID 20 (T): N 114.370 114.370 116.908 -2.538 RESID 20 (T): HA 4.262 4.262 4.080 0.182 RESID 20 (T): C 175.280 175.280 175.837 -0.557 RESID 20 (T): CA 63.850 63.850 65.024 -1.174 RESID 20 (T): CB 69.250 69.250 68.539 0.711 RESID 20 (T): H 7.974 7.974 7.447 0.527 RESID 21 (K): N 119.710 119.710 121.588 -1.878 RESID 21 (K): HA 4.291 4.291 4.272 0.019 RESID 21 (K): C 176.070 176.070 176.317 -0.247 RESID 21 (K): CA 57.180 57.180 56.431 0.749 RESID 21 (K): CB 32.830 32.830 31.555 1.275 RESID 21 (K): H 7.519 7.519 7.827 -0.308 RESID 22 (D): N 119.020 119.020 121.687 -2.667 RESID 22 (D): HA 4.730 4.730 4.694 0.036 RESID 22 (D): C 175.080 175.080 176.406 -1.326 RESID 22 (D): CA 53.770 53.770 53.077 0.694 RESID 22 (D): CB 39.990 39.990 39.437 0.553 RESID 22 (D): H 7.841 7.841 7.793 0.048 RESID 23 (Q): N 120.720 120.720 119.034 1.686 RESID 23 (Q): HA 4.425 4.425 4.094 0.331 RESID 23 (Q): C 175.860 175.860 176.998 -1.138 RESID 23 (Q): CA 57.530 57.530 57.969 -0.439 RESID 23 (Q): CB 29.050 29.050 28.871 0.179 RESID 23 (Q): H 8.313 8.313 8.546 -0.233 RESID 24 (D): N 119.150 119.150 113.922 5.228 RESID 24 (D): HA 4.655 4.655 4.737 -0.082 RESID 24 (D): C 174.840 174.840 175.117 -0.277 RESID 24 (D): CA 54.560 54.560 53.531 1.029 RESID 24 (D): CB 41.290 41.290 42.853 -1.563 RESID 24 (D): H 8.313 8.313 8.439 -0.126 RESID 25 (L): N 121.240 121.240 121.796 -0.556 RESID 25 (L): HA 4.602 4.602 4.209 0.393 RESID 25 (L): C 176.550 176.550 176.714 -0.164 RESID 25 (L): CA 55.060 55.060 55.733 -0.673 RESID 25 (L): CB 43.520 43.520 42.739 0.781 RESID 25 (L): H 7.572 7.572 7.755 -0.183 RESID 26 (R): N 123.560 123.560 119.572 3.988 RESID 26 (R): HA 4.787 4.787 4.666 0.121 RESID 26 (R): C 174.040 174.040 174.311 -0.271 RESID 26 (R): CA 54.010 54.010 55.004 -0.994 RESID 26 (R): CB 33.170 33.170 33.338 -0.168 RESID 26 (R): H 8.385 8.385 8.391 -0.006 RESID 27 (W): N 121.230 121.230 125.461 -4.231 RESID 27 (W): HA 4.608 4.608 4.883 -0.275 RESID 27 (W): C 176.280 176.280 176.506 -0.226 RESID 27 (W): CA 56.110 56.110 56.951 -0.841 RESID 27 (W): CB 30.350 30.350 29.884 0.466 RESID 27 (W): H 8.824 8.824 8.782 0.042 RESID 28 (Q): N 122.270 122.270 125.016 -2.746 RESID 28 (Q): HA 4.163 4.163 4.616 -0.453 RESID 28 (Q): C 176.280 176.280 177.259 -0.979 RESID 28 (Q): CA 56.850 56.850 54.460 2.390 RESID 28 (Q): CB 32.830 32.830 29.544 3.286 RESID 28 (Q): H 8.427 8.427 7.941 0.486 RESID 29 (S): HA 4.276 4.276 4.253 0.023 RESID 29 (S): CA 63.180 63.180 61.949 1.231 RESID 29 (S): CB 62.930 62.930 63.078 -0.148 RESID 30 (M): HA 4.430 4.430 4.159 0.271 RESID 30 (M): C 178.450 178.450 177.622 0.828 RESID 30 (M): CA 57.760 57.760 58.360 -0.600 RESID 30 (M): CB 32.120 32.120 32.192 -0.072 RESID 31 (A): N 122.750 122.750 122.096 0.654 RESID 31 (A): HA 4.015 4.015 3.920 0.095 RESID 31 (A): C 178.090 178.090 179.604 -1.514 RESID 31 (A): CA 55.430 55.430 55.018 0.412 RESID 31 (A): CB 18.590 18.590 17.619 0.971 RESID 31 (A): H 7.619 7.619 7.733 -0.114 RESID 32 (I): N 117.950 117.950 118.512 -0.562 RESID 32 (I): HA 3.691 3.691 3.775 -0.084 RESID 32 (I): C 178.410 178.410 177.799 0.611 RESID 32 (I): CA 63.290 63.290 64.741 -1.451 RESID 32 (I): CB 36.120 36.120 37.939 -1.819 RESID 32 (I): H 7.503 7.503 7.452 0.051 RESID 33 (M): N 118.790 118.790 118.828 -0.038 RESID 33 (M): HA 4.269 4.269 4.152 0.117 RESID 33 (M): C 177.970 177.970 178.573 -0.603 RESID 33 (M): CA 57.670 57.670 57.373 0.297 RESID 33 (M): CB 32.040 32.040 31.068 0.972 RESID 33 (M): H 8.034 8.034 7.759 0.275 RESID 34 (A): N 122.470 122.470 122.391 0.079 RESID 34 (A): HA 3.944 3.944 4.076 -0.132 RESID 34 (A): C 179.680 179.680 179.454 0.226 RESID 34 (A): CA 55.290 55.290 55.582 -0.292 RESID 34 (A): CB 17.050 17.050 18.036 -0.986 RESID 34 (A): H 8.007 8.007 8.605 -0.598 RESID 35 (L): N 118.310 118.310 118.554 -0.244 RESID 35 (L): HA 3.945 3.945 4.000 -0.055 RESID 35 (L): C 179.630 179.630 179.197 0.433 RESID 35 (L): CA 57.880 57.880 57.838 0.042 RESID 35 (L): CB 42.710 42.710 41.560 1.150 RESID 35 (L): H 8.003 8.003 7.336 0.667 RESID 36 (Q): N 122.480 122.480 118.179 4.301 RESID 36 (Q): HA 3.718 3.718 4.083 -0.365 RESID 36 (Q): C 177.850 177.850 179.076 -1.226 RESID 36 (Q): CA 60.150 60.150 58.821 1.329 RESID 36 (Q): CB 28.150 28.150 28.113 0.037 RESID 36 (Q): H 8.532 8.532 7.974 0.558 RESID 37 (E): N 120.790 120.790 119.587 1.203 RESID 37 (E): HA 4.043 4.043 4.132 -0.089 RESID 37 (E): C 179.190 179.190 178.843 0.347 RESID 37 (E): CA 59.650 59.650 58.888 0.762 RESID 37 (E): CB 28.120 28.120 29.292 -1.172 RESID 37 (E): H 8.562 8.562 8.459 0.103 RESID 38 (A): N 121.430 121.430 123.418 -1.988 RESID 38 (A): HA 4.228 4.228 4.010 0.218 RESID 38 (A): C 179.740 179.740 180.149 -0.409 RESID 38 (A): CA 54.550 54.550 55.439 -0.889 RESID 38 (A): CB 19.050 19.050 18.280 0.770 RESID 38 (A): H 8.626 8.626 8.456 0.170 RESID 39 (S): N 115.350 115.350 114.437 0.913 RESID 39 (S): HA 4.159 4.159 4.241 -0.082 RESID 39 (S): C 174.490 174.490 177.025 -2.535 RESID 39 (S): CA 62.550 62.550 62.000 0.550 RESID 39 (S): CB 64.580 64.580 63.083 1.497 RESID 39 (S): H 8.160 8.160 8.077 0.083 RESID 40 (E): N 123.380 123.380 122.503 0.877 RESID 40 (E): HA 3.545 3.545 4.134 -0.589 RESID 40 (E): C 177.080 177.080 178.534 -1.454 RESID 40 (E): CA 59.890 59.890 59.072 0.818 RESID 40 (E): CB 28.150 28.150 29.256 -1.106 RESID 40 (E): H 7.632 7.632 8.011 -0.379 RESID 41 (A): N 120.090 120.090 121.820 -1.730 RESID 41 (A): HA 4.007 4.007 4.090 -0.083 RESID 41 (A): C 180.370 180.370 179.574 0.796 RESID 41 (A): CA 54.930 54.930 54.902 0.028 RESID 41 (A): CB 18.150 18.150 18.041 0.109 RESID 41 (A): H 7.860 7.860 8.587 -0.727 RESID 42 (Y): N 120.400 120.400 120.119 0.281 RESID 42 (Y): HA 3.970 3.970 4.066 -0.096 RESID 42 (Y): C 177.220 177.220 177.830 -0.610 RESID 42 (Y): CA 60.350 60.350 62.169 -1.819 RESID 42 (Y): CB 38.450 38.450 38.545 -0.095 RESID 42 (Y): H 8.266 8.266 8.078 0.188 RESID 43 (L): N 119.630 119.630 119.247 0.383 RESID 43 (L): HA 3.812 3.812 3.889 -0.077 RESID 43 (L): C 177.790 177.790 178.770 -0.980 RESID 43 (L): CA 57.530 57.530 58.210 -0.680 RESID 43 (L): CB 41.990 41.990 41.784 0.206 RESID 43 (L): H 8.080 8.080 8.087 -0.007 RESID 44 (V): N 118.320 118.320 119.281 -0.961 RESID 44 (V): HA 3.450 3.450 3.603 -0.153 RESID 44 (V): C 177.960 177.960 178.200 -0.240 RESID 44 (V): CA 67.150 67.150 66.864 0.286 RESID 44 (V): CB 31.250 31.250 30.897 0.353 RESID 44 (V): H 8.415 8.415 8.265 0.150 RESID 45 (G): N 106.020 106.020 107.617 -1.597 RESID 45 (G): C 176.070 176.070 175.895 0.175 RESID 45 (G): CA 47.410 47.410 47.045 0.364 RESID 45 (G): H 7.747 7.747 8.171 -0.424 RESID 46 (L): N 122.340 122.340 123.988 -1.648 RESID 46 (L): HA 4.002 4.002 4.113 -0.111 RESID 46 (L): C 179.520 179.520 178.389 1.131 RESID 46 (L): CA 57.410 57.410 57.550 -0.140 RESID 46 (L): CB 42.350 42.350 41.916 0.434 RESID 46 (L): H 7.802 7.802 7.852 -0.050 RESID 47 (L): N 118.450 118.450 120.869 -2.419 RESID 47 (L): HA 4.169 4.169 4.080 0.089 RESID 47 (L): C 178.210 178.210 178.858 -0.648 RESID 47 (L): CA 56.950 56.950 57.930 -0.980 RESID 47 (L): CB 41.850 41.850 41.436 0.414 RESID 47 (L): H 8.082 8.082 8.653 -0.571 RESID 48 (E): N 116.980 116.980 117.176 -0.196 RESID 48 (E): HA 4.142 4.142 3.930 0.212 RESID 48 (E): C 177.120 177.120 179.665 -2.545 RESID 48 (E): CA 57.450 57.450 59.231 -1.781 RESID 48 (E): CB 30.010 30.010 28.993 1.017 RESID 48 (E): H 7.870 7.870 8.406 -0.536 RESID 49 (H): N 114.660 114.660 118.728 -4.068 RESID 49 (H): HA 4.878 4.878 4.458 0.420 RESID 49 (H): C 174.070 174.070 177.831 -3.761 RESID 49 (H): CA 55.760 55.760 58.842 -3.082 RESID 49 (H): CB 29.880 29.880 29.699 0.181 RESID 49 (H): H 7.833 7.833 8.112 -0.279 RESID 50 (T): N 113.050 113.050 111.789 1.261 RESID 50 (T): HA 4.571 4.571 4.096 0.475 RESID 50 (T): C 173.390 173.390 176.516 -3.126 RESID 50 (T): CA 61.880 61.880 64.700 -2.820 RESID 50 (T): CB 70.350 70.350 68.608 1.742 RESID 50 (T): H 7.871 7.871 8.530 -0.659 RESID 51 (N): N 119.760 119.760 121.165 -1.405 RESID 51 (N): HA 4.868 4.868 4.497 0.371 RESID 51 (N): C 175.440 175.440 177.152 -1.712 RESID 51 (N): CA 52.870 52.870 55.796 -2.926 RESID 51 (N): CB 38.470 38.470 38.392 0.077 RESID 51 (N): H 8.477 8.477 7.630 0.847 RESID 52 (L): N 121.360 121.360 119.802 1.558 RESID 52 (L): HA 4.144 4.144 4.067 0.077 RESID 52 (L): C 177.440 177.440 178.665 -1.225 RESID 52 (L): CA 56.880 56.880 57.123 -0.243 RESID 52 (L): CB 42.240 42.240 41.782 0.458 RESID 52 (L): H 8.089 8.089 7.601 0.488 RESID 53 (L): N 119.350 119.350 119.722 -0.372 RESID 53 (L): HA 4.255 4.255 4.016 0.239 RESID 53 (L): C 177.360 177.360 177.980 -0.620 RESID 53 (L): CA 56.010 56.010 57.136 -1.126 RESID 53 (L): CB 41.770 41.770 41.118 0.652 RESID 53 (L): H 8.165 8.165 7.740 0.425 RESID 54 (A): N 122.310 122.310 120.421 1.889 RESID 54 (A): HA 4.222 4.222 4.152 0.070 RESID 54 (A): C 177.620 177.620 178.598 -0.978 RESID 54 (A): CA 53.250 53.250 53.497 -0.247 RESID 54 (A): CB 18.820 18.820 18.470 0.350 RESID 54 (A): H 7.969 7.969 7.678 0.291 RESID 55 (L): N 117.930 117.930 118.310 -0.380 RESID 55 (L): HA 4.233 4.233 4.180 0.053 RESID 55 (L): C 176.740 176.740 177.098 -0.358 RESID 55 (L): CA 55.420 55.420 55.160 0.260 RESID 55 (L): CB 42.350 42.350 41.250 1.100 RESID 55 (L): H 7.696 7.696 7.597 0.099 RESID 56 (H): N 117.120 117.120 114.276 2.844 RESID 56 (H): HA 4.665 4.665 4.225 0.440 RESID 56 (H): C 174.150 174.150 173.876 0.274 RESID 56 (H): CA 55.420 55.420 56.196 -0.776 RESID 56 (H): CB 29.250 29.250 28.366 0.884 RESID 56 (H): H 8.196 8.196 7.897 0.299 RESID 57 (L): N 120.690 120.690 120.450 0.240 RESID 57 (L): HA 4.414 4.414 4.549 -0.135 RESID 57 (L): C 175.760 175.760 176.617 -0.857 RESID 57 (L): CA 55.410 55.410 54.782 0.628 RESID 57 (L): CB 42.470 42.470 43.277 -0.807 RESID 57 (L): H 7.989 7.989 7.989 -0.000 RESID 58 (V): N 119.740 119.740 122.138 -2.398 RESID 58 (V): HA 4.485 4.485 4.556 -0.071 RESID 58 (V): C 173.880 173.880 174.113 -0.233 RESID 58 (V): CA 59.520 59.520 58.779 0.741 RESID 58 (V): CB 32.710 32.710 33.409 -0.699 RESID 58 (V): H 7.848 7.848 8.299 -0.451 RESID 59 (P): HA 4.449 4.449 4.498 -0.049 RESID 59 (P): C 174.250 174.250 176.538 -2.288 RESID 59 (P): CA 63.200 63.200 63.118 0.082 RESID 59 (P): CB 32.120 32.120 32.123 -0.003 RESID 60 (R): N 121.450 121.450 125.193 -3.743 RESID 60 (R): HA 4.335 4.335 4.475 -0.140 RESID 60 (R): C 176.620 176.620 176.905 -0.285 RESID 60 (R): CA 56.460 56.460 55.558 0.902 RESID 60 (R): CB 30.720 30.720 28.967 1.753 RESID 60 (R): H 8.397 8.397 8.583 -0.186 RESID 61 (G): N 110.770 110.770 108.814 1.956 RESID 61 (G): C 174.090 174.090 174.116 -0.026 RESID 61 (G): CA 45.650 45.650 44.990 0.660 RESID 61 (G): H 8.541 8.541 7.828 0.713 RESID 62 (S): N 115.890 115.890 114.174 1.716 RESID 62 (S): HA 4.470 4.470 4.648 -0.178 RESID 62 (S): C 174.270 174.270 173.452 0.818 RESID 62 (S): CA 58.750 58.750 56.954 1.796 RESID 62 (S): CB 64.100 64.100 64.392 -0.292 RESID 62 (S): H 8.145 8.145 7.307 0.838 RESID 63 (K): N 122.680 122.680 118.798 3.882 RESID 63 (K): HA 4.372 4.372 4.057 0.315 RESID 63 (K): C 175.950 175.950 177.258 -1.308 RESID 63 (K): CA 56.120 56.120 57.418 -1.298 RESID 63 (K): CB 32.830 32.830 30.586 2.244 RESID 63 (K): H 8.336 8.336 8.681 -0.345 RESID 64 (R): N 120.930 120.930 116.003 4.927 RESID 64 (R): HA 4.395 4.395 3.864 0.531 RESID 64 (R): C 175.550 175.550 176.213 -0.663 RESID 64 (R): CA 56.350 56.350 58.748 -2.398 RESID 64 (R): CB 30.950 30.950 30.010 0.940 RESID 64 (R): H 8.187 8.187 8.673 -0.486 RESID 65 (I): N 121.120 121.120 116.152 4.968 RESID 65 (I): HA 4.255 4.255 3.747 0.508 RESID 65 (I): C 175.880 175.880 175.121 0.759 RESID 65 (I): CA 61.170 61.170 62.903 -1.733 RESID 65 (I): CB 38.820 38.820 37.440 1.380 RESID 65 (I): H 8.165 8.165 8.489 -0.324 RESID 66 (S): N 120.720 120.720 110.561 10.159 RESID 66 (S): HA 4.511 4.511 4.182 0.329 RESID 66 (S): C 174.490 174.490 174.103 0.387 RESID 66 (S): CA 58.580 58.580 59.534 -0.954 RESID 66 (S): CB 64.110 64.110 62.093 2.017 RESID 66 (S): H 8.346 8.346 8.416 -0.070 RESID 67 (G): N 110.050 110.050 107.570 2.480 RESID 67 (G): C 175.840 175.840 172.921 2.919 RESID 67 (G): CA 45.480 45.480 44.501 0.979 RESID 67 (G): H 8.275 8.275 7.441 0.834 RESID 68 (L): N 120.990 120.990 125.918 -4.928 RESID 68 (L): HA 4.492 4.492 4.725 -0.233 RESID 68 (L): C 177.450 177.450 177.179 0.271 RESID 68 (L): CA 55.410 55.410 53.877 1.533 RESID 68 (L): CB 42.710 42.710 41.932 0.778 RESID 68 (L): H 8.057 8.057 8.600 -0.543 RESID 70 (Y): HA 4.039 4.039 4.171 -0.132 RESID 70 (Y): CA 61.650 61.650 62.135 -0.485 RESID 70 (Y): CB 38.250 38.250 37.537 0.713 RESID 71 (E): N 117.580 117.580 119.824 -2.244 RESID 71 (E): HA 4.173 4.173 3.998 0.175 RESID 71 (E): CA 60.120 60.120 60.183 -0.063 RESID 71 (E): CB 29.080 29.080 29.185 -0.105 RESID 71 (E): H 8.999 8.999 8.792 0.207 RESID 72 (E): N 119.620 119.620 119.873 -0.253 RESID 72 (E): HA 4.165 4.165 4.059 0.106 RESID 72 (E): C 178.090 178.090 179.460 -1.370 RESID 72 (E): CA 58.350 58.350 59.375 -1.025 RESID 72 (E): CB 29.880 29.880 29.789 0.091 RESID 72 (E): H 7.760 7.760 7.780 -0.020 RESID 73 (V): N 117.510 117.510 119.926 -2.416 RESID 73 (V): HA 3.757 3.757 3.717 0.040 RESID 73 (V): C 176.620 176.620 178.146 -1.526 RESID 73 (V): CA 65.450 65.450 66.573 -1.123 RESID 73 (V): CB 31.540 31.540 31.735 -0.195 RESID 73 (V): H 7.869 7.869 8.245 -0.376 RESID 74 (R): N 120.440 120.440 120.221 0.219 RESID 74 (R): HA 3.649 3.649 3.962 -0.313 RESID 74 (R): C 176.860 176.860 178.396 -1.536 RESID 74 (R): CA 59.950 59.950 59.763 0.187 RESID 74 (R): CB 30.070 30.070 30.200 -0.130 RESID 74 (R): H 8.335 8.335 8.476 -0.141 RESID 75 (A): N 119.490 119.490 121.319 -1.829 RESID 75 (A): HA 4.157 4.157 4.171 -0.014 RESID 75 (A): C 180.380 180.380 179.948 0.432 RESID 75 (A): CA 55.540 55.540 55.021 0.519 RESID 75 (A): CB 18.320 18.320 18.298 0.022 RESID 75 (A): H 7.725 7.725 8.512 -0.787 RESID 76 (V): N 116.910 116.910 119.623 -2.713 RESID 76 (V): HA 4.125 4.125 3.752 0.373 RESID 76 (V): C 178.340 178.340 177.842 0.498 RESID 76 (V): CA 64.950 64.950 66.590 -1.640 RESID 76 (V): CB 31.820 31.820 31.716 0.104 RESID 76 (V): H 7.814 7.814 7.950 -0.136 RESID 77 (L): N 121.020 121.020 120.136 0.884 RESID 77 (L): HA 4.425 4.425 3.902 0.523 RESID 77 (L): C 177.930 177.930 178.577 -0.647 RESID 77 (L): CA 57.250 57.250 58.243 -0.994 RESID 77 (L): CB 43.010 43.010 41.251 1.759 RESID 77 (L): H 8.389 8.389 8.254 0.135 RESID 78 (K): N 120.530 120.530 120.420 0.110 RESID 78 (K): HA 3.907 3.907 4.033 -0.126 RESID 78 (K): C 177.320 177.320 178.432 -1.112 RESID 78 (K): CA 61.350 61.350 60.591 0.759 RESID 78 (K): CB 32.450 32.450 32.119 0.331 RESID 78 (K): H 8.757 8.757 8.476 0.281 RESID 79 (S): N 113.040 113.040 115.088 -2.048 RESID 79 (S): HA 4.270 4.270 4.118 0.152 RESID 79 (S): C 177.320 177.320 176.467 0.853 RESID 79 (S): CA 62.250 62.250 61.751 0.499 RESID 79 (S): CB 63.050 63.050 62.992 0.058 RESID 79 (S): H 8.055 8.055 7.886 0.169 RESID 80 (F): N 123.520 123.520 123.122 0.398 RESID 80 (F): HA 4.255 4.255 4.169 0.086 RESID 80 (F): C 176.480 176.480 176.950 -0.470 RESID 80 (F): CA 60.650 60.650 61.250 -0.600 RESID 80 (F): CB 39.450 39.450 38.937 0.513 RESID 80 (F): H 7.734 7.734 8.010 -0.276 RESID 81 (L): N 119.370 119.370 119.820 -0.450 RESID 81 (L): HA 3.558 3.558 3.364 0.194 RESID 81 (L): C 178.280 178.280 179.044 -0.764 RESID 81 (L): CA 57.650 57.650 58.232 -0.582 RESID 81 (L): CB 42.750 42.750 41.478 1.272 RESID 81 (L): H 8.693 8.693 9.021 -0.328 RESID 82 (E): N 118.350 118.350 118.796 -0.446 RESID 82 (E): HA 3.785 3.785 3.908 -0.123 RESID 82 (E): C 177.870 177.870 179.213 -1.343 RESID 82 (E): CA 60.550 60.550 59.504 1.046 RESID 82 (E): CB 29.280 29.280 29.009 0.271 RESID 82 (E): H 8.869 8.869 8.742 0.127 RESID 83 (S): N 113.610 113.610 115.046 -1.436 RESID 83 (S): HA 4.165 4.165 4.183 -0.018 RESID 83 (S): C 177.830 177.830 176.602 1.228 RESID 83 (S): CA 61.150 61.150 61.258 -0.108 RESID 83 (S): CB 62.750 62.750 62.721 0.029 RESID 83 (S): H 7.474 7.474 8.304 -0.830 RESID 84 (V): N 121.040 121.040 122.066 -1.026 RESID 84 (V): HA 3.660 3.660 3.594 0.066 RESID 84 (V): C 179.270 179.270 178.052 1.218 RESID 84 (V): CA 65.750 65.750 66.666 -0.916 RESID 84 (V): CB 32.030 32.030 30.953 1.077 RESID 84 (V): H 7.668 7.668 8.011 -0.343 RESID 85 (I): N 123.350 123.350 119.778 3.572 RESID 85 (I): HA 3.537 3.537 3.562 -0.025 RESID 85 (I): C 176.550 176.550 177.995 -1.445 RESID 85 (I): CA 66.710 66.710 65.631 1.079 RESID 85 (I): CB 36.210 36.210 37.440 -1.230 RESID 85 (I): H 9.086 9.086 7.962 1.124 RESID 86 (R): N 120.150 120.150 119.582 0.568 RESID 86 (R): HA 3.802 3.802 3.884 -0.082 RESID 86 (R): C 178.920 178.920 178.261 0.659 RESID 86 (R): CA 59.980 59.980 60.131 -0.151 RESID 86 (R): CB 29.650 29.650 30.028 -0.378 RESID 86 (R): H 8.125 8.125 7.748 0.377 RESID 87 (D): N 118.810 118.810 118.123 0.687 RESID 87 (D): HA 4.537 4.537 4.516 0.021 RESID 87 (D): C 178.050 178.050 179.171 -1.121 RESID 87 (D): CA 57.140 57.140 56.955 0.185 RESID 87 (D): CB 40.520 40.520 40.308 0.212 RESID 87 (D): H 7.668 7.668 8.278 -0.610 RESID 88 (S): N 119.350 119.350 117.307 2.043 RESID 88 (S): HA 4.166 4.166 4.772 -0.606 RESID 88 (S): C 175.350 175.350 176.780 -1.430 RESID 88 (S): CA 57.170 57.170 62.255 -5.085 RESID 88 (S): CB 64.050 64.050 63.416 0.634 RESID 88 (S): H 8.506 8.506 8.338 0.168 RESID 89 (V): N 121.240 121.240 122.468 -1.228 RESID 89 (V): HA 3.611 3.611 3.988 -0.377 RESID 89 (V): C 177.440 177.440 178.497 -1.057 RESID 89 (V): CA 65.990 65.990 66.344 -0.354 RESID 89 (V): CB 31.240 31.240 31.487 -0.247 RESID 89 (V): H 8.505 8.505 8.844 -0.339 RESID 90 (T): N 117.040 117.040 117.649 -0.609 RESID 90 (T): HA 4.013 4.013 3.972 0.041 RESID 90 (T): C 177.410 177.410 176.825 0.585 RESID 90 (T): CA 66.550 66.550 67.235 -0.685 RESID 90 (T): CB 68.220 68.220 68.493 -0.273 RESID 90 (T): H 8.016 8.016 7.653 0.363 RESID 91 (Y): N 122.770 122.770 120.535 2.235 RESID 91 (Y): HA 4.162 4.162 4.399 -0.237 RESID 91 (Y): C 178.180 178.180 178.422 -0.242 RESID 91 (Y): CA 62.470 62.470 61.209 1.261 RESID 91 (Y): CB 38.030 38.030 37.938 0.092 RESID 91 (Y): H 7.822 7.822 8.255 -0.433 RESID 92 (T): N 119.350 119.350 113.296 6.054 RESID 92 (T): HA 3.678 3.678 4.027 -0.349 RESID 92 (T): C 175.880 175.880 177.284 -1.404 RESID 92 (T): CA 67.390 67.390 66.447 0.943 RESID 92 (T): CB 69.190 69.190 68.518 0.672 RESID 92 (T): H 8.160 8.160 8.831 -0.671 RESID 93 (E): N 118.840 118.840 122.168 -3.328 RESID 93 (E): HA 4.238 4.238 4.076 0.162 RESID 93 (E): C 181.340 181.340 179.368 1.972 RESID 93 (E): CA 58.290 58.290 59.358 -1.068 RESID 93 (E): CB 28.890 28.890 28.780 0.110 RESID 93 (E): H 8.514 8.514 8.964 -0.450 RESID 94 (H): N 120.870 120.870 119.741 1.129 RESID 94 (H): HA 4.465 4.465 4.336 0.129 RESID 94 (H): C 175.390 175.390 175.578 -0.188 RESID 94 (H): CA 58.250 58.250 59.027 -0.777 RESID 94 (H): CB 28.110 28.110 30.057 -1.947 RESID 94 (H): H 8.531 8.531 8.235 0.296 RESID 95 (A): N 121.010 121.010 119.870 1.140 RESID 95 (A): HA 4.335 4.335 4.453 -0.118 RESID 95 (A): C 175.380 175.380 175.616 -0.236 RESID 95 (A): CA 51.750 51.750 51.303 0.447 RESID 95 (A): CB 18.710 18.710 19.369 -0.659 RESID 95 (A): H 7.525 7.525 7.708 -0.183 RESID 96 (K): N 115.990 115.990 115.035 0.955 RESID 96 (K): HA 3.955 3.955 3.843 0.112 RESID 96 (K): C 175.020 175.020 175.890 -0.870 RESID 96 (K): CA 56.590 56.590 57.279 -0.689 RESID 96 (K): CB 28.650 28.650 29.497 -0.847 RESID 96 (K): H 8.232 8.232 7.937 0.295 RESID 97 (R): N 116.850 116.850 119.543 -2.693 RESID 97 (R): HA 4.651 4.651 4.437 0.214 RESID 97 (R): C 175.250 175.250 176.043 -0.793 RESID 97 (R): CA 55.010 55.010 54.333 0.677 RESID 97 (R): CB 35.170 35.170 32.639 2.531 RESID 97 (R): H 7.685 7.685 8.452 -0.767 RESID 98 (K): N 115.990 115.990 121.427 -5.437 RESID 98 (K): HA 4.409 4.409 4.569 -0.160 RESID 98 (K): C 174.320 174.320 174.878 -0.558 RESID 98 (K): CA 54.500 54.500 55.684 -1.185 RESID 98 (K): CB 33.590 33.590 32.725 0.865 RESID 98 (K): H 8.232 8.232 8.323 -0.091 RESID 99 (T): N 114.310 114.310 114.453 -0.143 RESID 99 (T): HA 4.769 4.769 4.797 -0.028 RESID 99 (T): C 172.170 172.170 172.939 -0.769 RESID 99 (T): CA 60.510 60.510 61.459 -0.950 RESID 99 (T): CB 70.180 70.180 72.206 -2.026 RESID 99 (T): H 6.768 6.768 7.873 -1.105 RESID 100 (V): N 128.820 128.820 123.861 4.959 RESID 100 (V): HA 3.987 3.987 4.143 -0.156 RESID 100 (V): C 175.690 175.690 174.425 1.265 RESID 100 (V): CA 61.950 61.950 60.858 1.092 RESID 100 (V): CB 32.290 32.290 32.588 -0.298 RESID 100 (V): H 8.690 8.690 9.078 -0.388 RESID 101 (T): N 118.310 118.310 116.388 1.922 RESID 101 (T): HA 4.798 4.798 4.670 0.128 RESID 101 (T): C 176.460 176.460 174.961 1.499 RESID 101 (T): CA 59.990 59.990 59.543 0.447 RESID 101 (T): CB 72.550 72.550 72.182 0.368 RESID 101 (T): H 9.263 9.263 8.339 0.924 RESID 102 (S): N 115.810 115.810 119.401 -3.591 RESID 102 (S): HA 3.913 3.913 4.199 -0.286 RESID 102 (S): C 175.210 175.210 175.975 -0.765 RESID 102 (S): CA 61.850 61.850 61.082 0.768 RESID 102 (S): CB 61.850 61.850 62.526 -0.676 RESID 102 (S): H 9.148 9.148 8.871 0.277 RESID 103 (L): N 121.540 121.540 123.172 -1.632 RESID 103 (L): HA 3.965 3.965 4.131 -0.166 RESID 103 (L): C 177.780 177.780 177.877 -0.097 RESID 103 (L): CA 57.630 57.630 56.900 0.730 RESID 103 (L): CB 41.430 41.430 40.831 0.599 RESID 103 (L): H 7.389 7.389 7.499 -0.110 RESID 104 (D): N 120.260 120.260 118.749 1.511 RESID 104 (D): HA 4.240 4.240 4.032 0.208 RESID 104 (D): C 177.230 177.230 178.663 -1.433 RESID 104 (D): CA 58.140 58.140 56.962 1.178 RESID 104 (D): CB 41.050 41.050 40.593 0.457 RESID 104 (D): H 7.240 7.240 7.622 -0.382 RESID 105 (V): N 118.230 118.230 119.954 -1.724 RESID 105 (V): HA 4.025 4.025 3.741 0.284 RESID 105 (V): C 177.550 177.550 178.307 -0.757 RESID 105 (V): CA 65.270 65.270 66.684 -1.414 RESID 105 (V): CB 31.570 31.570 31.446 0.124 RESID 105 (V): H 7.150 7.150 7.685 -0.535 RESID 106 (V): N 120.450 120.450 121.116 -0.666 RESID 106 (V): HA 3.512 3.512 3.724 -0.212 RESID 106 (V): C 178.520 178.520 178.287 0.233 RESID 106 (V): CA 67.440 67.440 66.900 0.540 RESID 106 (V): CB 31.770 31.770 31.302 0.468 RESID 106 (V): H 8.380 8.380 7.854 0.526 RESID 107 (Y): N 120.160 120.160 119.290 0.870 RESID 107 (Y): HA 4.113 4.113 4.033 0.080 RESID 107 (Y): C 177.950 177.950 178.110 -0.160 RESID 107 (Y): CA 60.150 60.150 60.017 0.133 RESID 107 (Y): CB 36.210 36.210 36.898 -0.688 RESID 107 (Y): H 8.246 8.246 8.274 -0.028 RESID 108 (A): N 123.660 123.660 122.362 1.298 RESID 108 (A): HA 4.018 4.018 4.182 -0.164 RESID 108 (A): C 180.350 180.350 179.990 0.360 RESID 108 (A): CA 55.670 55.670 55.112 0.558 RESID 108 (A): CB 20.650 20.650 18.412 2.238 RESID 108 (A): H 7.912 7.912 8.399 -0.487 RESID 109 (L): N 119.820 119.820 119.055 0.765 RESID 109 (L): HA 3.887 3.887 4.100 -0.213 RESID 109 (L): C 179.290 179.290 178.810 0.480 RESID 109 (L): CA 57.870 57.870 57.599 0.271 RESID 109 (L): CB 41.430 41.430 41.969 -0.539 RESID 109 (L): H 8.727 8.727 8.480 0.247 RESID 110 (K): N 120.420 120.420 119.938 0.482 RESID 110 (K): HA 4.158 4.158 4.019 0.139 RESID 110 (K): C 179.470 179.470 179.445 0.025 RESID 110 (K): CA 58.850 58.850 59.764 -0.914 RESID 110 (K): CB 32.050 32.050 32.374 -0.324 RESID 110 (K): H 8.180 8.180 8.412 -0.232 RESID 111 (R): N 119.820 119.820 117.358 2.462 RESID 111 (R): HA 4.142 4.142 4.206 -0.064 RESID 111 (R): C 177.240 177.240 178.313 -1.073 RESID 111 (R): CA 58.150 58.150 58.181 -0.031 RESID 111 (R): CB 29.810 29.810 29.586 0.224 RESID 111 (R): H 7.765 7.765 8.006 -0.241 RESID 112 (Q): N 116.120 116.120 118.538 -2.418 RESID 112 (Q): HA 4.435 4.435 4.280 0.155 RESID 112 (Q): C 176.060 176.060 176.759 -0.699 RESID 112 (Q): CA 55.550 55.550 56.712 -1.162 RESID 112 (Q): CB 28.760 28.760 29.194 -0.434 RESID 112 (Q): H 7.856 7.856 7.711 0.145 RESID 113 (G): N 108.070 108.070 106.095 1.975 RESID 113 (G): C 174.240 174.240 174.994 -0.754 RESID 113 (G): CA 45.953 45.953 44.822 1.131 RESID 113 (G): H 8.048 8.048 7.776 0.272 RESID 114 (R): N 119.710 119.710 119.652 0.058 RESID 114 (R): HA 4.565 4.565 4.207 0.358 RESID 114 (R): C 175.490 175.490 176.691 -1.201 RESID 114 (R): CA 57.950 57.950 57.616 0.334 RESID 114 (R): CB 31.510 31.510 30.942 0.568 RESID 114 (R): H 8.116 8.116 8.148 -0.032 RESID 115 (T): N 114.890 114.890 111.756 3.134 RESID 115 (T): HA 4.262 4.262 4.546 -0.284 RESID 115 (T): C 173.460 173.460 172.953 0.507 RESID 115 (T): CA 61.820 61.820 61.433 0.387 RESID 115 (T): CB 70.050 70.050 69.128 0.922 RESID 115 (T): H 8.143 8.143 7.752 0.391 RESID 116 (L): N 124.070 124.070 128.022 -3.952 RESID 116 (L): HA 4.425 4.425 4.604 -0.179 RESID 116 (L): C 175.830 175.830 177.864 -2.034 RESID 116 (L): CA 54.760 54.760 54.534 0.226 RESID 116 (L): CB 43.280 43.280 41.368 1.912 RESID 116 (L): H 8.143 8.143 8.767 -0.624 RESID 117 (Y): N 121.630 121.630 121.306 0.324 RESID 117 (Y): HA 4.550 4.550 4.299 0.251 RESID 117 (Y): C 175.830 175.830 175.773 0.057 RESID 117 (Y): CA 58.140 58.140 59.047 -0.907 RESID 117 (Y): CB 38.850 38.850 36.660 2.190 RESID 117 (Y): H 8.213 8.213 8.440 -0.227 RESID 118 (G): N 110.050 110.050 104.336 5.714 RESID 118 (G): C 173.660 173.660 173.657 0.003 RESID 118 (G): CA 45.470 45.470 44.820 0.650 RESID 118 (G): H 8.275 8.275 8.205 0.070 RESID 119 (F): N 119.610 119.610 120.030 -0.420 RESID 119 (F): HA 4.612 4.612 4.664 -0.052 RESID 119 (F): C 175.280 175.280 175.663 -0.383 RESID 119 (F): CA 58.060 58.060 57.073 0.987 RESID 119 (F): CB 40.050 40.050 39.969 0.080 RESID 119 (F): H 8.033 8.033 7.703 0.330 RESID 120 (G): N 110.930 110.930 108.825 2.105 RESID 120 (G): C 173.050 173.050 175.033 -1.983 RESID 120 (G): CA 45.650 45.650 44.898 0.752 RESID 120 (G): H 8.334 8.334 7.797 0.537 N HA C CA CB H RESID 3 (S): -1.153 0.185 ----- -1.153 0.398 -0.348 RESID 4 (K): 1.219 0.085 ----- 1.406 0.067 0.424 RESID 7 (F): ----- -0.211 -1.055 2.702 1.784 ----- RESID 8 (A): -0.969 -0.046 -1.605 0.270 -0.495 0.614 RESID 9 (R): 0.470 0.125 -1.190 -0.895 -0.097 0.014 RESID 10 (L): -0.093 0.285 -1.133 -0.362 0.013 -0.793 RESID 11 (V): -2.295 -0.121 -0.414 0.092 0.591 -0.511 RESID 12 (K): 2.152 0.040 -2.318 -1.176 0.080 -0.715 RESID 13 (E): -1.409 0.168 0.396 0.294 0.218 0.053 RESID 14 (V): -2.207 0.548 0.411 -0.205 0.288 -0.455 RESID 15 (T): -2.508 0.126 1.813 -0.189 0.305 0.437 RESID 16 (D): 1.660 0.163 0.537 0.291 -0.031 0.488 RESID 17 (E): 1.584 0.045 -1.562 0.078 -0.745 0.251 RESID 18 (F): -0.863 -0.118 -0.923 2.652 1.534 0.517 RESID 19 (T): 1.296 0.172 0.276 0.693 0.891 -0.426 RESID 20 (T): -2.538 0.182 -0.557 -1.174 0.711 0.527 RESID 21 (K): -1.878 0.019 -0.247 0.749 1.275 -0.308 RESID 22 (D): -2.667 0.036 -1.326 0.694 0.553 0.048 RESID 23 (Q): 1.686 0.331 -1.138 -0.439 0.179 -0.233 RESID 24 (D): 5.228 -0.082 -0.277 1.029 -1.563 -0.126 RESID 25 (L): -0.556 0.393 -0.164 -0.673 0.781 -0.183 RESID 26 (R): 3.988 0.121 -0.271 -0.994 -0.168 -0.006 RESID 27 (W): -4.231 -0.275 -0.226 -0.841 0.466 0.042 RESID 28 (Q): -2.746 -0.453 -0.979 2.390 3.286 0.486 RESID 29 (S): ----- 0.023 ----- 1.231 -0.148 ----- RESID 30 (M): ----- 0.271 0.828 -0.600 -0.072 ----- RESID 31 (A): 0.654 0.095 -1.514 0.412 0.971 -0.114 RESID 32 (I): -0.562 -0.084 0.611 -1.451 -1.819 0.051 RESID 33 (M): -0.038 0.117 -0.603 0.297 0.972 0.275 RESID 34 (A): 0.079 -0.132 0.226 -0.292 -0.986 -0.598 RESID 35 (L): -0.244 -0.055 0.433 0.042 1.150 0.667 RESID 36 (Q): 4.301 -0.365 -1.226 1.329 0.037 0.558 RESID 37 (E): 1.203 -0.089 0.347 0.762 -1.172 0.103 RESID 38 (A): -1.988 0.218 -0.409 -0.889 0.770 0.170 RESID 39 (S): 0.913 -0.082 -2.535 0.550 1.497 0.083 RESID 40 (E): 0.877 -0.589 -1.454 0.818 -1.106 -0.379 RESID 41 (A): -1.730 -0.083 0.796 0.028 0.109 -0.727 RESID 42 (Y): 0.281 -0.096 -0.610 -1.819 -0.095 0.188 RESID 43 (L): 0.383 -0.077 -0.980 -0.680 0.206 -0.007 RESID 44 (V): -0.961 -0.153 -0.240 0.286 0.353 0.150 RESID 45 (G): -1.597 ----- 0.175 0.364 ----- -0.424 RESID 46 (L): -1.648 -0.111 1.131 -0.140 0.434 -0.050 RESID 47 (L): -2.419 0.089 -0.648 -0.980 0.414 -0.571 RESID 48 (E): -0.196 0.212 -2.545 -1.781 1.017 -0.536 RESID 49 (H): -4.068 0.420 -3.761 -3.082 0.181 -0.279 RESID 50 (T): 1.261 0.475 -3.126 -2.820 1.742 -0.659 RESID 51 (N): -1.405 0.371 -1.712 -2.926 0.077 0.847 RESID 52 (L): 1.558 0.077 -1.225 -0.243 0.458 0.488 RESID 53 (L): -0.372 0.239 -0.620 -1.126 0.652 0.425 RESID 54 (A): 1.889 0.070 -0.978 -0.247 0.350 0.291 RESID 55 (L): -0.380 0.053 -0.358 0.260 1.100 0.099 RESID 56 (H): 2.844 0.440 0.274 -0.776 0.884 0.299 RESID 57 (L): 0.240 -0.135 -0.857 0.628 -0.807 -0.000 RESID 58 (V): -2.398 -0.071 -0.233 0.741 -0.699 -0.451 RESID 59 (P): ----- -0.049 -2.288 0.082 -0.003 ----- RESID 60 (R): -3.743 -0.140 -0.285 0.902 1.753 -0.186 RESID 61 (G): 1.956 ----- -0.026 0.660 ----- 0.713 RESID 62 (S): 1.716 -0.178 0.818 1.796 -0.292 0.838 RESID 63 (K): 3.882 0.315 -1.308 -1.298 2.244 -0.345 RESID 64 (R): 4.927 0.531 -0.663 -2.398 0.940 -0.486 RESID 65 (I): 4.968 0.508 0.759 -1.733 1.380 -0.324 RESID 66 (S): 10.159 0.329 0.387 -0.954 2.017 -0.070 RESID 67 (G): 2.480 ----- 2.919 0.979 ----- 0.834 RESID 68 (L): -4.928 -0.233 0.271 1.533 0.778 -0.543 RESID 70 (Y): ----- -0.132 ----- -0.485 0.713 ----- RESID 71 (E): -2.244 0.175 ----- -0.063 -0.105 0.207 RESID 72 (E): -0.253 0.106 -1.370 -1.025 0.091 -0.020 RESID 73 (V): -2.416 0.040 -1.526 -1.123 -0.195 -0.376 RESID 74 (R): 0.219 -0.313 -1.536 0.187 -0.130 -0.141 RESID 75 (A): -1.829 -0.014 0.432 0.519 0.022 -0.787 RESID 76 (V): -2.713 0.373 0.498 -1.640 0.104 -0.136 RESID 77 (L): 0.884 0.523 -0.647 -0.994 1.759 0.135 RESID 78 (K): 0.110 -0.126 -1.112 0.759 0.331 0.281 RESID 79 (S): -2.048 0.152 0.853 0.499 0.058 0.169 RESID 80 (F): 0.398 0.086 -0.470 -0.600 0.513 -0.276 RESID 81 (L): -0.450 0.194 -0.764 -0.582 1.272 -0.328 RESID 82 (E): -0.446 -0.123 -1.343 1.046 0.271 0.127 RESID 83 (S): -1.436 -0.018 1.228 -0.108 0.029 -0.830 RESID 84 (V): -1.026 0.066 1.218 -0.916 1.077 -0.343 RESID 85 (I): 3.572 -0.025 -1.445 1.079 -1.230 1.124 RESID 86 (R): 0.568 -0.082 0.659 -0.151 -0.378 0.377 RESID 87 (D): 0.687 0.021 -1.121 0.185 0.212 -0.610 RESID 88 (S): 2.043 -0.606 -1.430 -5.085 0.634 0.168 RESID 89 (V): -1.228 -0.377 -1.057 -0.354 -0.247 -0.339 RESID 90 (T): -0.609 0.041 0.585 -0.685 -0.273 0.363 RESID 91 (Y): 2.235 -0.237 -0.242 1.261 0.092 -0.433 RESID 92 (T): 6.054 -0.349 -1.404 0.943 0.672 -0.671 RESID 93 (E): -3.328 0.162 1.972 -1.068 0.110 -0.450 RESID 94 (H): 1.129 0.129 -0.188 -0.777 -1.947 0.296 RESID 95 (A): 1.140 -0.118 -0.236 0.447 -0.659 -0.183 RESID 96 (K): 0.955 0.112 -0.870 -0.689 -0.847 0.295 RESID 97 (R): -2.693 0.214 -0.793 0.677 2.531 -0.767 RESID 98 (K): -5.437 -0.160 -0.558 -1.185 0.865 -0.091 RESID 99 (T): -0.143 -0.028 -0.769 -0.950 -2.026 -1.105 RESID 100 (V): 4.959 -0.156 1.265 1.092 -0.298 -0.388 RESID 101 (T): 1.922 0.128 1.499 0.447 0.368 0.924 RESID 102 (S): -3.591 -0.286 -0.765 0.768 -0.676 0.277 RESID 103 (L): -1.632 -0.166 -0.097 0.730 0.599 -0.110 RESID 104 (D): 1.511 0.208 -1.433 1.178 0.457 -0.382 RESID 105 (V): -1.724 0.284 -0.757 -1.414 0.124 -0.535 RESID 106 (V): -0.666 -0.212 0.233 0.540 0.468 0.526 RESID 107 (Y): 0.870 0.080 -0.160 0.133 -0.688 -0.028 RESID 108 (A): 1.298 -0.164 0.360 0.558 2.238 -0.487 RESID 109 (L): 0.765 -0.213 0.480 0.271 -0.539 0.247 RESID 110 (K): 0.482 0.139 0.025 -0.914 -0.324 -0.232 RESID 111 (R): 2.462 -0.064 -1.073 -0.031 0.224 -0.241 RESID 112 (Q): -2.418 0.155 -0.699 -1.162 -0.434 0.145 RESID 113 (G): 1.975 ----- -0.754 1.131 ----- 0.272 RESID 114 (R): 0.058 0.358 -1.201 0.334 0.568 -0.032 RESID 115 (T): 3.134 -0.284 0.507 0.387 0.922 0.391 RESID 116 (L): -3.952 -0.179 -2.034 0.226 1.912 -0.624 RESID 117 (Y): 0.324 0.251 0.057 -0.907 2.190 -0.227 RESID 118 (G): 5.714 ----- 0.003 0.650 ----- 0.070 RESID 119 (F): -0.420 -0.052 -0.383 0.987 0.080 0.330 RESID 120 (G): 2.105 ----- -1.983 0.752 ----- 0.537 DATA CS_STAT_INFO N RMS: 2.520 ppm Count: 110 Average Difference: -0.145 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 122 Average Difference: -0.041 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 110 Average Difference: 0.459 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 116 Average Difference: 0.118 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 110 Average Difference: -0.328 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 110 Average Difference: 0.034 +/- 0.444 ppm