For BMRB entry 18887: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 122.679 -1.729 RESID 2 (K): HA 4.330 4.330 4.626 -0.296 RESID 2 (K): C 176.040 176.040 175.695 0.345 RESID 2 (K): CA 57.850 57.850 55.619 2.231 RESID 2 (K): CB 33.480 33.480 32.281 1.199 RESID 2 (K): H 8.220 8.220 8.076 0.144 RESID 3 (R): N 120.340 120.340 125.534 -5.194 RESID 3 (R): HA 4.660 4.660 4.222 0.438 RESID 3 (R): C 175.960 175.960 176.049 -0.089 RESID 3 (R): CA 53.810 53.810 55.608 -1.798 RESID 3 (R): CB 29.710 29.710 31.300 -1.591 RESID 3 (R): H 8.220 8.220 8.949 -0.729 RESID 4 (K): N 121.540 121.540 126.010 -4.470 RESID 4 (K): HA 4.770 4.770 4.853 -0.083 RESID 4 (K): C 174.820 174.820 175.912 -1.092 RESID 4 (K): CA 57.230 57.230 55.240 1.990 RESID 4 (K): CB 33.800 33.800 31.845 1.956 RESID 4 (K): H 8.880 8.880 8.250 0.630 RESID 5 (I): N 125.030 125.030 125.894 -0.864 RESID 5 (I): HA 4.530 4.530 4.789 -0.259 RESID 5 (I): C 175.420 175.420 174.261 1.159 RESID 5 (I): CA 61.120 61.120 60.240 0.880 RESID 5 (I): CB 41.880 41.880 42.129 -0.249 RESID 5 (I): H 8.760 8.760 9.067 -0.307 RESID 6 (I): N 119.270 119.270 120.989 -1.719 RESID 6 (I): HA 5.440 5.440 5.204 0.236 RESID 6 (I): C 173.880 173.880 173.704 0.176 RESID 6 (I): CA 60.480 60.480 58.136 2.344 RESID 6 (I): CB 42.120 42.120 41.074 1.046 RESID 6 (I): H 8.110 8.110 9.078 -0.968 RESID 7 (A): N 122.330 122.330 126.621 -4.291 RESID 7 (A): HA 5.780 5.780 5.082 0.698 RESID 7 (A): C 173.950 173.950 175.242 -1.292 RESID 7 (A): CA 51.280 51.280 50.663 0.618 RESID 7 (A): CB 25.930 25.930 22.616 3.314 RESID 7 (A): H 8.790 8.790 9.108 -0.318 RESID 8 (V): N 119.860 119.860 124.381 -4.521 RESID 8 (V): HA 5.190 5.190 4.657 0.533 RESID 8 (V): C 175.590 175.590 175.382 0.208 RESID 8 (V): CA 61.340 61.340 60.130 1.210 RESID 8 (V): CB 36.650 36.650 33.568 3.082 RESID 8 (V): H 8.950 8.950 8.650 0.300 RESID 9 (T): N 116.320 116.320 118.207 -1.887 RESID 9 (T): HA 5.500 5.500 5.440 0.060 RESID 9 (T): C 172.920 172.920 172.940 -0.020 RESID 9 (T): CA 59.470 59.470 59.382 0.088 RESID 9 (T): CB 71.510 71.510 70.403 1.107 RESID 9 (T): H 8.860 8.860 9.213 -0.353 RESID 10 (A): N 121.780 121.780 128.577 -6.797 RESID 10 (A): HA 4.800 4.800 5.220 -0.420 RESID 10 (A): C 174.680 174.680 174.965 -0.285 RESID 10 (A): CA 54.300 54.300 51.636 2.664 RESID 10 (A): CB 22.940 22.940 22.284 0.656 RESID 10 (A): H 7.710 7.710 8.235 -0.525 RESID 11 (C): N 121.780 121.780 119.723 2.057 RESID 11 (C): HA 5.160 5.160 4.742 0.418 RESID 11 (C): C 174.700 174.700 173.163 1.537 RESID 11 (C): CA 57.150 57.150 57.688 -0.538 RESID 11 (C): CB 30.830 30.830 32.263 -1.433 RESID 11 (C): H 8.140 8.140 8.277 -0.137 RESID 12 (A): N 113.900 113.900 127.574 -13.674 RESID 12 (A): HA 4.220 4.220 4.387 -0.167 RESID 12 (A): C 168.950 168.950 177.339 -8.389 RESID 12 (A): CA 55.270 55.270 53.325 1.946 RESID 12 (A): CB 20.320 20.320 19.399 0.921 RESID 12 (A): H 10.630 10.630 8.574 2.056 RESID 13 (T): N 109.490 109.490 111.070 -1.580 RESID 13 (T): HA 4.390 4.390 4.414 -0.024 RESID 13 (T): C 174.870 174.870 174.980 -0.110 RESID 13 (T): CA 62.910 62.910 61.307 1.603 RESID 13 (T): CB 70.640 70.640 68.263 2.377 RESID 13 (T): H 8.180 8.180 8.009 0.171 RESID 14 (G): N 111.450 111.450 115.505 -4.055 RESID 14 (G): C 173.680 173.680 175.233 -1.553 RESID 14 (G): CA 47.050 47.050 44.910 2.140 RESID 14 (G): H 7.880 7.880 8.391 -0.511 RESID 15 (V): N 119.530 119.530 116.749 2.781 RESID 15 (V): HA 4.110 4.110 4.005 0.105 RESID 15 (V): C 176.860 176.860 177.053 -0.193 RESID 15 (V): CA 64.740 64.740 64.553 0.187 RESID 15 (V): CB 33.690 33.690 31.146 2.543 RESID 15 (V): H 8.250 8.250 8.286 -0.036 RESID 16 (A): N 123.230 123.230 124.409 -1.179 RESID 16 (A): HA 4.230 4.230 4.041 0.189 RESID 16 (A): C 170.610 170.610 179.551 -8.941 RESID 16 (A): CA 56.280 56.280 54.721 1.559 RESID 16 (A): CB 19.320 19.320 18.155 1.165 RESID 16 (A): H 8.430 8.430 8.157 0.273 RESID 17 (H): HA 4.380 4.380 4.216 0.164 RESID 17 (H): C 177.260 177.260 177.900 -0.640 RESID 17 (H): CA 60.060 60.060 60.220 -0.160 RESID 17 (H): CB 31.990 31.990 29.706 2.284 RESID 18 (T): N 115.830 115.830 117.216 -1.386 RESID 18 (T): HA 3.540 3.540 3.934 -0.394 RESID 18 (T): C 176.690 176.690 176.481 0.209 RESID 18 (T): CA 67.700 67.700 67.127 0.573 RESID 18 (T): CB 69.550 69.550 68.575 0.975 RESID 18 (T): H 7.590 7.590 7.852 -0.262 RESID 19 (Y): N 121.050 121.050 120.531 0.519 RESID 19 (Y): HA 4.340 4.340 4.275 0.065 RESID 19 (Y): C 178.420 178.420 178.154 0.266 RESID 19 (Y): CA 61.220 61.220 61.744 -0.524 RESID 19 (Y): CB 38.400 38.400 37.812 0.589 RESID 19 (Y): H 7.710 7.710 8.425 -0.715 RESID 20 (M): N 120.220 120.220 119.319 0.901 RESID 20 (M): HA 4.160 4.160 4.066 0.094 RESID 20 (M): C 169.550 169.550 178.108 -8.558 RESID 20 (M): CA 60.050 60.050 57.129 2.921 RESID 20 (M): CB 34.410 34.410 32.054 2.356 RESID 20 (M): H 8.470 8.470 8.048 0.422 RESID 21 (A): N 122.280 122.280 121.497 0.783 RESID 21 (A): HA 3.870 3.870 3.939 -0.069 RESID 21 (A): C 178.630 178.630 178.942 -0.312 RESID 21 (A): CA 56.760 56.760 55.332 1.428 RESID 21 (A): CB 19.690 19.690 18.090 1.600 RESID 21 (A): H 8.490 8.490 8.577 -0.087 RESID 22 (A): N 120.240 120.240 119.928 0.312 RESID 22 (A): HA 3.900 3.900 3.998 -0.098 RESID 22 (A): C 169.200 169.200 180.316 -11.116 RESID 22 (A): CA 56.880 56.880 54.922 1.958 RESID 22 (A): CB 19.560 19.560 18.221 1.339 RESID 22 (A): H 7.660 7.660 8.051 -0.391 RESID 23 (Q): N 116.680 116.680 118.386 -1.706 RESID 23 (Q): HA 3.940 3.940 4.144 -0.204 RESID 23 (Q): C 178.500 178.500 178.522 -0.022 RESID 23 (Q): CA 59.550 59.550 57.984 1.566 RESID 23 (Q): CB 29.660 29.660 28.398 1.262 RESID 23 (Q): H 8.430 8.430 8.030 0.400 RESID 24 (A): N 121.760 121.760 123.066 -1.306 RESID 24 (A): HA 4.140 4.140 4.050 0.090 RESID 24 (A): C 171.490 171.490 179.466 -7.976 RESID 24 (A): CA 56.060 56.060 55.277 0.783 RESID 24 (A): CB 19.760 19.760 18.493 1.267 RESID 24 (A): H 8.130 8.130 8.531 -0.401 RESID 25 (L): N 118.730 118.730 119.806 -1.076 RESID 25 (L): HA 3.850 3.850 3.993 -0.143 RESID 25 (L): C 177.990 177.990 178.440 -0.450 RESID 25 (L): CA 59.280 59.280 58.276 1.004 RESID 25 (L): CB 43.190 43.190 41.620 1.570 RESID 25 (L): H 8.030 8.030 8.622 -0.592 RESID 26 (K): N 118.850 118.850 119.006 -0.156 RESID 26 (K): HA 3.840 3.840 3.897 -0.057 RESID 26 (K): C 169.460 169.460 178.811 -9.351 RESID 26 (K): CA 61.420 61.420 59.820 1.600 RESID 26 (K): CB 33.440 33.440 32.227 1.212 RESID 26 (K): H 8.000 8.000 7.521 0.479 RESID 27 (K): N 120.350 120.350 118.784 1.566 RESID 27 (K): HA 3.990 3.990 3.981 0.009 RESID 27 (K): C 169.670 169.670 179.147 -9.477 RESID 27 (K): CA 60.700 60.700 59.522 1.178 RESID 27 (K): CB 33.620 33.620 32.320 1.300 RESID 27 (K): H 8.350 8.350 8.268 0.082 RESID 28 (G): N 125.170 125.170 106.577 18.593 RESID 28 (G): C 174.520 174.520 175.776 -1.256 RESID 28 (G): CA 47.870 47.870 46.990 0.880 RESID 28 (G): H 8.410 8.410 8.386 0.024 RESID 29 (A): N 122.370 122.370 124.567 -2.197 RESID 29 (A): HA 3.820 3.820 4.082 -0.262 RESID 29 (A): C 169.050 169.050 179.316 -10.266 RESID 29 (A): CA 56.840 56.840 54.971 1.869 RESID 29 (A): CB 18.800 18.800 18.386 0.414 RESID 29 (A): H 8.280 8.280 8.163 0.117 RESID 30 (K): N 117.490 117.490 118.965 -1.475 RESID 30 (K): HA 4.130 4.130 4.121 0.009 RESID 30 (K): C 170.330 170.330 178.688 -8.358 RESID 30 (K): CA 60.420 60.420 58.304 2.116 RESID 30 (K): CB 33.230 33.230 32.302 0.928 RESID 30 (K): H 7.720 7.720 8.074 -0.354 RESID 31 (K): N 121.050 121.050 119.585 1.465 RESID 31 (K): HA 4.020 4.020 4.097 -0.077 RESID 31 (K): C 178.160 178.160 178.911 -0.751 RESID 31 (K): CA 60.360 60.360 58.635 1.725 RESID 31 (K): CB 33.380 33.380 32.121 1.259 RESID 31 (K): H 7.930 7.930 7.892 0.038 RESID 32 (M): N 114.620 114.620 115.695 -1.075 RESID 32 (M): HA 4.240 4.240 4.420 -0.180 RESID 32 (M): C 175.810 175.810 177.156 -1.346 RESID 32 (M): CA 57.400 57.400 55.377 2.023 RESID 32 (M): CB 37.710 37.710 32.904 4.806 RESID 32 (M): H 7.420 7.420 8.021 -0.601 RESID 33 (G): N 124.900 124.900 109.025 15.875 RESID 33 (G): C 174.340 174.340 173.270 1.070 RESID 33 (G): CA 46.830 46.830 45.000 1.830 RESID 33 (G): H 7.860 7.860 7.846 0.014 RESID 34 (N): N 116.070 116.070 117.997 -1.927 RESID 34 (N): HA 5.210 5.210 5.520 -0.310 RESID 34 (N): C 173.080 173.080 173.749 -0.669 RESID 34 (N): CA 52.770 52.770 52.103 0.667 RESID 34 (N): CB 42.880 42.880 42.510 0.370 RESID 34 (N): H 8.160 8.160 8.088 0.072 RESID 35 (L): N 121.450 121.450 121.364 0.086 RESID 35 (L): HA 4.620 4.620 4.766 -0.146 RESID 35 (L): C 174.930 174.930 175.085 -0.155 RESID 35 (L): CA 55.150 55.150 53.843 1.307 RESID 35 (L): CB 44.760 44.760 43.804 0.956 RESID 35 (L): H 8.770 8.770 8.452 0.318 RESID 36 (I): N 119.690 119.690 124.043 -4.353 RESID 36 (I): HA 5.660 5.660 5.360 0.300 RESID 36 (I): C 172.620 172.620 175.001 -2.381 RESID 36 (I): CA 59.410 59.410 58.703 0.708 RESID 36 (I): CB 44.340 44.340 41.489 2.851 RESID 36 (I): H 8.390 8.390 8.587 -0.197 RESID 37 (K): N 126.230 126.230 129.053 -2.823 RESID 37 (K): HA 4.590 4.590 4.673 -0.083 RESID 37 (K): C 174.340 174.340 174.666 -0.326 RESID 37 (K): CA 57.050 57.050 54.159 2.891 RESID 37 (K): CB 36.860 36.860 33.059 3.801 RESID 37 (K): H 7.210 7.210 8.740 -1.530 RESID 38 (V): N 124.270 124.270 126.030 -1.760 RESID 38 (V): HA 4.920 4.920 4.820 0.100 RESID 38 (V): C 174.660 174.660 175.825 -1.165 RESID 38 (V): CA 61.420 61.420 61.455 -0.035 RESID 38 (V): CB 35.020 35.020 32.220 2.800 RESID 38 (V): H 8.760 8.760 8.684 0.076 RESID 39 (E): N 114.800 114.800 129.043 -14.243 RESID 39 (E): HA 5.020 5.020 4.681 0.339 RESID 39 (E): C 175.680 175.680 175.310 0.370 RESID 39 (E): CA 55.680 55.680 55.126 0.554 RESID 39 (E): CB 33.940 33.940 32.428 1.512 RESID 39 (E): H 9.210 9.210 9.100 0.110 RESID 40 (T): N 115.120 115.120 122.275 -7.155 RESID 40 (T): HA 5.180 5.180 4.939 0.241 RESID 40 (T): C 174.200 174.200 173.412 0.788 RESID 40 (T): CA 59.710 59.710 62.224 -2.514 RESID 40 (T): CB 71.270 71.270 69.825 1.445 RESID 40 (T): H 8.500 8.500 8.446 0.054 RESID 41 (Q): N 119.850 119.850 127.794 -7.944 RESID 41 (Q): HA 4.990 4.990 4.848 0.142 RESID 41 (Q): C 175.110 175.110 176.833 -1.723 RESID 41 (Q): CA 54.980 54.980 54.717 0.263 RESID 41 (Q): CB 29.780 29.780 30.932 -1.152 RESID 41 (Q): H 8.470 8.470 9.176 -0.706 RESID 42 (G): N 109.530 109.530 112.683 -3.153 RESID 42 (G): C 174.750 174.750 173.818 0.932 RESID 42 (G): CA 45.630 45.630 44.993 0.637 RESID 42 (G): H 7.890 7.890 9.204 -1.314 RESID 43 (A): N 123.850 123.850 127.380 -3.530 RESID 43 (A): HA 4.170 4.170 3.911 0.259 RESID 43 (A): C 169.490 169.490 176.751 -7.261 RESID 43 (A): CA 56.170 56.170 54.660 1.510 RESID 43 (A): CB 19.910 19.910 17.216 2.693 RESID 43 (A): H 8.730 8.730 8.153 0.577 RESID 44 (T): N 122.380 122.380 116.014 6.366 RESID 44 (T): HA 4.390 4.390 4.422 -0.032 RESID 44 (T): C 174.260 174.260 174.723 -0.463 RESID 44 (T): CA 62.190 62.190 62.480 -0.290 RESID 44 (T): CB 70.080 70.080 70.845 -0.765 RESID 44 (T): H 7.950 7.950 7.904 0.046 RESID 45 (G): N 109.360 109.360 112.003 -2.643 RESID 45 (G): C 172.380 172.380 172.881 -0.501 RESID 45 (G): CA 45.510 45.510 44.789 0.721 RESID 45 (G): H 7.560 7.560 7.629 -0.069 RESID 46 (I): N 122.050 122.050 127.258 -5.208 RESID 46 (I): HA 4.780 4.780 4.251 0.529 RESID 46 (I): C 176.010 176.010 176.270 -0.260 RESID 46 (I): CA 61.950 61.950 61.774 0.176 RESID 46 (I): CB 40.810 40.810 37.932 2.878 RESID 46 (I): H 8.480 8.480 8.336 0.144 RESID 47 (E): N 109.160 109.160 127.279 -18.119 RESID 47 (E): HA 4.660 4.660 4.349 0.311 RESID 47 (E): C 174.750 174.750 176.369 -1.619 RESID 47 (E): CA 55.940 55.940 56.813 -0.873 RESID 47 (E): CB 33.640 33.640 30.684 2.956 RESID 47 (E): H 9.000 9.000 9.117 -0.117 RESID 48 (N): N 120.510 120.510 118.539 1.971 RESID 48 (N): HA 4.230 4.230 4.881 -0.651 RESID 48 (N): C 173.090 173.090 173.216 -0.126 RESID 48 (N): CA 54.770 54.770 52.817 1.953 RESID 48 (N): CB 38.800 38.800 39.562 -0.762 RESID 48 (N): H 8.930 8.930 7.706 1.224 RESID 49 (E): N 114.160 114.160 124.468 -10.308 RESID 49 (E): HA 3.890 3.890 4.455 -0.565 RESID 49 (E): C 177.780 177.780 176.019 1.761 RESID 49 (E): CA 57.870 57.870 56.368 1.502 RESID 49 (E): CB 31.900 31.900 29.848 2.052 RESID 49 (E): H 7.690 7.690 8.419 -0.729 RESID 50 (L): N 109.440 109.440 130.025 -20.585 RESID 50 (L): HA 4.680 4.680 4.465 0.215 RESID 50 (L): C 177.490 177.490 177.351 0.139 RESID 50 (L): CA 55.520 55.520 54.554 0.966 RESID 50 (L): CB 43.440 43.440 41.519 1.921 RESID 50 (L): H 9.560 9.560 9.755 -0.195 RESID 51 (T): N 117.490 117.490 117.437 0.053 RESID 51 (T): HA 4.420 4.420 4.307 0.113 RESID 51 (T): C 175.010 175.010 175.479 -0.469 RESID 51 (T): CA 61.230 61.230 60.745 0.485 RESID 51 (T): CB 72.860 72.860 70.014 2.846 RESID 51 (T): H 9.380 9.380 9.081 0.299 RESID 52 (E): N 120.490 120.490 121.181 -0.691 RESID 52 (E): HA 3.860 3.860 3.864 -0.004 RESID 52 (E): C 178.660 178.660 178.815 -0.155 RESID 52 (E): CA 61.130 61.130 60.589 0.541 RESID 52 (E): CB 30.280 30.280 28.942 1.338 RESID 52 (E): H 8.910 8.910 8.815 0.095 RESID 53 (K): N 118.660 118.660 118.742 -0.082 RESID 53 (K): HA 4.020 4.020 3.930 0.090 RESID 53 (K): C 178.190 178.190 178.402 -0.212 RESID 53 (K): CA 60.390 60.390 59.451 0.939 RESID 53 (K): CB 33.210 33.210 32.098 1.112 RESID 53 (K): H 7.890 7.890 8.287 -0.397 RESID 54 (D): N 118.400 118.400 119.416 -1.016 RESID 54 (D): HA 4.200 4.200 4.391 -0.191 RESID 54 (D): C 169.070 169.070 178.751 -9.681 RESID 54 (D): CA 58.300 58.300 57.327 0.973 RESID 54 (D): CB 43.110 43.110 40.741 2.369 RESID 54 (D): H 7.440 7.440 7.621 -0.181 RESID 55 (V): N 118.420 118.420 119.213 -0.793 RESID 55 (V): HA 3.520 3.520 3.677 -0.157 RESID 55 (V): C 176.980 176.980 176.661 0.319 RESID 55 (V): CA 66.950 66.950 65.580 1.370 RESID 55 (V): CB 32.360 32.360 31.086 1.274 RESID 55 (V): H 8.150 8.150 8.193 -0.043 RESID 56 (N): N 117.100 117.100 115.343 1.757 RESID 56 (N): HA 4.410 4.410 4.547 -0.137 RESID 56 (N): C 177.330 177.330 177.032 0.298 RESID 56 (N): CA 57.170 57.170 55.166 2.005 RESID 56 (N): CB 39.930 39.930 39.215 0.715 RESID 56 (N): H 8.000 8.000 7.881 0.119 RESID 57 (I): N 115.580 115.580 119.103 -3.523 RESID 57 (I): HA 3.950 3.950 3.953 -0.003 RESID 57 (I): C 176.980 176.980 176.854 0.126 RESID 57 (I): CA 63.240 63.240 63.676 -0.436 RESID 57 (I): CB 39.890 39.890 38.514 1.376 RESID 57 (I): H 7.600 7.600 7.446 0.154 RESID 58 (G): N 124.080 124.080 105.606 18.474 RESID 58 (G): C 173.190 173.190 174.467 -1.277 RESID 58 (G): CA 47.110 47.110 44.718 2.392 RESID 58 (G): H 7.630 7.630 7.724 -0.094 RESID 59 (E): N 123.240 123.240 125.367 -2.127 RESID 59 (E): HA 4.240 4.240 4.307 -0.067 RESID 59 (E): C 176.750 176.750 176.623 0.127 RESID 59 (E): CA 59.830 59.830 57.491 2.339 RESID 59 (E): CB 33.100 33.100 30.485 2.615 RESID 59 (E): H 9.350 9.350 8.924 0.426 RESID 60 (V): N 114.370 114.370 120.360 -5.990 RESID 60 (V): HA 4.410 4.410 4.678 -0.268 RESID 60 (V): C 170.270 170.270 174.955 -4.685 RESID 60 (V): CA 60.710 60.710 61.283 -0.573 RESID 60 (V): CB 35.150 35.150 32.725 2.425 RESID 60 (V): H 7.640 7.640 7.283 0.357 RESID 61 (V): N 125.780 125.780 128.056 -2.276 RESID 61 (V): HA 4.970 4.970 4.822 0.148 RESID 61 (V): C 174.450 174.450 175.437 -0.987 RESID 61 (V): CA 60.260 60.260 61.119 -0.859 RESID 61 (V): CB 34.710 34.710 32.264 2.446 RESID 61 (V): H 8.290 8.290 9.097 -0.807 RESID 62 (I): N 124.740 124.740 127.854 -3.114 RESID 62 (I): HA 4.820 4.820 4.444 0.376 RESID 62 (I): C 175.020 175.020 174.483 0.537 RESID 62 (I): CA 60.490 60.490 60.738 -0.248 RESID 62 (I): CB 42.560 42.560 38.965 3.595 RESID 62 (I): H 8.580 8.580 8.878 -0.298 RESID 63 (F): N 109.510 109.510 127.318 -17.808 RESID 63 (F): HA 5.490 5.490 4.944 0.546 RESID 63 (F): C 173.600 173.600 174.138 -0.538 RESID 63 (F): CA 53.020 53.020 56.046 -3.026 RESID 63 (F): CB 40.150 40.150 40.674 -0.524 RESID 63 (F): H 9.320 9.320 9.084 0.236 RESID 64 (A): N 112.790 112.790 128.788 -15.998 RESID 64 (A): HA 5.430 5.430 5.714 -0.284 RESID 64 (A): C 175.040 175.040 175.669 -0.629 RESID 64 (A): CA 50.740 50.740 49.977 0.763 RESID 64 (A): CB 19.690 19.690 19.971 -0.281 RESID 64 (A): H 8.840 8.840 8.894 -0.054 RESID 65 (V): N 110.260 110.260 117.462 -7.202 RESID 65 (V): HA 5.690 5.690 5.100 0.590 RESID 65 (V): C 175.380 175.380 174.259 1.121 RESID 65 (V): CA 59.060 59.060 59.922 -0.862 RESID 65 (V): CB 38.800 38.800 35.275 3.525 RESID 65 (V): H 8.080 8.080 7.596 0.484 RESID 66 (D): N 119.250 119.250 122.010 -2.760 RESID 66 (D): HA 4.870 4.870 4.911 -0.041 RESID 66 (D): C 175.600 175.600 175.963 -0.363 RESID 66 (D): CA 53.780 53.780 55.849 -2.069 RESID 66 (D): CB 42.910 42.910 42.706 0.203 RESID 66 (D): H 7.760 7.760 9.029 -1.269 RESID 67 (T): N 112.330 112.330 114.416 -2.086 RESID 67 (T): HA 4.510 4.510 4.522 -0.012 RESID 67 (T): C 172.370 172.370 173.048 -0.678 RESID 67 (T): CA 59.650 59.650 60.828 -1.177 RESID 67 (T): CB 70.230 70.230 70.879 -0.649 RESID 67 (T): H 7.070 7.070 7.464 -0.394 RESID 68 (K): N 121.380 121.380 121.004 0.376 RESID 68 (K): HA 4.080 4.080 4.365 -0.285 RESID 68 (K): C 176.250 176.250 175.241 1.009 RESID 68 (K): CA 57.470 57.470 55.693 1.777 RESID 68 (K): CB 34.020 34.020 33.509 0.511 RESID 68 (K): H 7.540 7.540 8.298 -0.758 RESID 69 (V): N 125.310 125.310 119.741 5.569 RESID 69 (V): HA 3.320 3.320 4.332 -1.012 RESID 69 (V): C 175.890 175.890 175.519 0.371 RESID 69 (V): CA 64.110 64.110 60.743 3.367 RESID 69 (V): CB 33.810 33.810 34.180 -0.370 RESID 69 (V): H 8.320 8.320 8.196 0.124 RESID 70 (R): N 111.240 111.240 125.644 -14.404 RESID 70 (R): HA 4.160 4.160 4.407 -0.247 RESID 70 (R): C 177.030 177.030 177.973 -0.943 RESID 70 (R): CA 57.630 57.630 58.667 -1.037 RESID 70 (R): CB 31.440 31.440 30.805 0.635 RESID 70 (R): H 9.580 9.580 9.568 0.012 RESID 71 (N): N 120.660 120.660 118.442 2.218 RESID 71 (N): HA 4.670 4.670 4.695 -0.025 RESID 71 (N): C 177.530 177.530 176.654 0.876 RESID 71 (N): CA 54.770 54.770 54.332 0.438 RESID 71 (N): CB 37.130 37.130 38.416 -1.286 RESID 71 (N): H 9.170 9.170 8.025 1.145 RESID 72 (K): N 120.730 120.730 120.769 -0.039 RESID 72 (K): HA 4.010 4.010 4.489 -0.479 RESID 72 (K): C 177.790 177.790 178.134 -0.344 RESID 72 (K): CA 59.910 59.910 59.740 0.169 RESID 72 (K): CB 33.260 33.260 31.646 1.614 RESID 72 (K): H 8.400 8.400 8.358 0.042 RESID 73 (E): N 122.670 122.670 119.025 3.645 RESID 73 (E): HA 4.160 4.160 4.032 0.128 RESID 73 (E): C 177.620 177.620 177.913 -0.293 RESID 73 (E): CA 60.380 60.380 59.046 1.334 RESID 73 (E): CB 28.660 28.660 29.053 -0.393 RESID 73 (E): H 9.960 9.960 7.925 2.035 RESID 74 (R): N 117.370 117.370 116.543 0.827 RESID 74 (R): HA 3.770 3.770 4.114 -0.344 RESID 74 (R): C 177.380 177.380 177.518 -0.138 RESID 74 (R): CA 59.010 59.010 57.694 1.316 RESID 74 (R): CB 32.720 32.720 30.078 2.642 RESID 74 (R): H 6.830 6.830 8.082 -1.252 RESID 75 (F): N 112.920 112.920 118.234 -5.314 RESID 75 (F): HA 4.280 4.280 4.453 -0.173 RESID 75 (F): C 174.870 174.870 175.885 -1.015 RESID 75 (F): CA 57.370 57.370 60.445 -3.075 RESID 75 (F): CB 39.380 39.380 39.264 0.117 RESID 75 (F): H 7.670 7.670 7.356 0.314 RESID 76 (D): N 121.780 121.780 118.647 3.133 RESID 76 (D): HA 4.380 4.380 4.579 -0.199 RESID 76 (D): C 177.380 177.380 177.199 0.181 RESID 76 (D): CA 57.700 57.700 56.279 1.421 RESID 76 (D): CB 41.270 41.270 41.532 -0.262 RESID 76 (D): H 7.210 7.210 8.186 -0.976 RESID 77 (G): N 111.910 111.910 110.913 0.997 RESID 77 (G): C 174.310 174.310 174.337 -0.027 RESID 77 (G): CA 46.290 46.290 44.959 1.331 RESID 77 (G): H 8.920 8.920 8.482 0.438 RESID 78 (K): N 117.910 117.910 120.118 -2.208 RESID 78 (K): HA 4.540 4.540 4.838 -0.298 RESID 78 (K): C 175.910 175.910 175.634 0.276 RESID 78 (K): CA 53.410 53.410 54.917 -1.507 RESID 78 (K): CB 32.780 32.780 34.375 -1.595 RESID 78 (K): H 7.700 7.700 7.735 -0.035 RESID 79 (V): N 124.500 124.500 122.373 2.127 RESID 79 (V): HA 3.850 3.850 4.308 -0.458 RESID 79 (V): C 174.140 174.140 174.560 -0.420 RESID 79 (V): CA 64.810 64.810 62.104 2.706 RESID 79 (V): CB 32.390 32.390 32.431 -0.041 RESID 79 (V): H 8.890 8.890 8.544 0.346 RESID 80 (V): N 125.810 125.810 124.766 1.044 RESID 80 (V): HA 4.690 4.690 5.124 -0.434 RESID 80 (V): C 175.270 175.270 173.918 1.352 RESID 80 (V): CA 60.670 60.670 58.635 2.035 RESID 80 (V): CB 35.970 35.970 35.132 0.838 RESID 80 (V): H 7.860 7.860 8.288 -0.428 RESID 81 (L): N 110.550 110.550 123.884 -13.334 RESID 81 (L): HA 4.490 4.490 4.791 -0.301 RESID 81 (L): C 173.930 173.930 175.067 -1.137 RESID 81 (L): CA 54.410 54.410 54.095 0.315 RESID 81 (L): CB 45.100 45.100 43.685 1.415 RESID 81 (L): H 8.790 8.790 9.034 -0.244 RESID 82 (E): N 111.070 111.070 128.438 -17.368 RESID 82 (E): HA 5.460 5.460 4.944 0.516 RESID 82 (E): C 175.440 175.440 175.426 0.014 RESID 82 (E): CA 56.010 56.010 55.760 0.250 RESID 82 (E): CB 32.100 32.100 30.583 1.517 RESID 82 (E): H 8.750 8.750 8.792 -0.042 RESID 83 (V): N 119.980 119.980 120.790 -0.810 RESID 83 (V): HA 4.950 4.950 4.779 0.171 RESID 83 (V): C 172.120 172.120 173.439 -1.319 RESID 83 (V): CA 58.760 58.760 58.192 0.568 RESID 83 (V): CB 34.570 34.570 34.086 0.484 RESID 83 (V): H 9.390 9.390 8.941 0.449 RESID 84 (P): HA 4.740 4.740 4.470 0.270 RESID 84 (P): C 178.300 178.300 177.717 0.583 RESID 84 (P): CA 63.330 63.330 62.738 0.592 RESID 84 (P): CB 33.430 33.430 32.074 1.356 RESID 85 (V): N 122.390 122.390 121.411 0.979 RESID 85 (V): HA 3.320 3.320 3.776 -0.456 RESID 85 (V): C 174.190 174.190 176.442 -2.252 RESID 85 (V): CA 66.540 66.540 64.320 2.220 RESID 85 (V): CB 32.970 32.970 32.194 0.776 RESID 85 (V): H 7.240 7.240 8.636 -1.396 RESID 86 (S): N 125.590 125.590 113.024 12.566 RESID 86 (S): HA 4.020 4.020 4.238 -0.218 RESID 86 (S): C 176.940 176.940 175.462 1.478 RESID 86 (S): CA 60.200 60.200 60.426 -0.226 RESID 86 (S): CB 64.060 64.060 62.961 1.099 RESID 86 (S): H 7.600 7.600 7.829 -0.229 RESID 87 (A): N 125.200 125.200 125.487 -0.287 RESID 87 (A): HA 4.280 4.280 4.230 0.050 RESID 87 (A): C 177.370 177.370 176.266 1.104 RESID 87 (A): CA 57.600 57.600 55.967 1.633 RESID 87 (A): CB 16.620 16.620 16.353 0.267 RESID 87 (A): H 7.870 7.870 7.774 0.096 RESID 88 (P): HA 4.000 4.000 4.311 -0.311 RESID 88 (P): C 175.090 175.090 176.823 -1.733 RESID 88 (P): CA 65.410 65.410 64.905 0.505 RESID 88 (P): CB 32.130 32.130 31.140 0.990 RESID 89 (I): N 114.700 114.700 116.246 -1.546 RESID 89 (I): HA 3.310 3.310 3.953 -0.643 RESID 89 (I): C 177.850 177.850 177.297 0.553 RESID 89 (I): CA 66.320 66.320 63.616 2.704 RESID 89 (I): CB 38.790 38.790 38.269 0.521 RESID 89 (I): H 6.300 6.300 7.280 -0.980 RESID 90 (K): N 118.530 118.530 118.280 0.250 RESID 90 (K): HA 4.060 4.060 4.368 -0.308 RESID 90 (K): C 177.390 177.390 177.268 0.122 RESID 90 (K): CA 59.710 59.710 57.360 2.350 RESID 90 (K): CB 33.940 33.940 33.939 0.001 RESID 90 (K): H 7.440 7.440 7.686 -0.246 RESID 91 (D): N 114.670 114.670 119.528 -4.858 RESID 91 (D): HA 4.530 4.530 4.863 -0.333 RESID 91 (D): C 174.350 174.350 175.581 -1.231 RESID 91 (D): CA 55.120 55.120 53.769 1.351 RESID 91 (D): CB 41.530 41.530 42.037 -0.507 RESID 91 (D): H 7.700 7.700 8.499 -0.799 RESID 92 (A): N 111.350 111.350 122.817 -11.467 RESID 92 (A): HA 3.830 3.830 3.903 -0.073 RESID 92 (A): C 169.330 169.330 178.954 -9.624 RESID 92 (A): CA 57.220 57.220 55.999 1.221 RESID 92 (A): CB 20.700 20.700 18.741 1.959 RESID 92 (A): H 8.860 8.860 8.371 0.489 RESID 93 (E): N 117.860 117.860 117.520 0.340 RESID 93 (E): HA 3.860 3.860 3.954 -0.094 RESID 93 (E): C 177.970 177.970 178.712 -0.742 RESID 93 (E): CA 61.240 61.240 59.930 1.310 RESID 93 (E): CB 30.570 30.570 28.569 2.001 RESID 93 (E): H 8.520 8.520 8.740 -0.220 RESID 94 (K): N 119.790 119.790 119.880 -0.090 RESID 94 (K): HA 3.930 3.930 4.157 -0.227 RESID 94 (K): C 169.840 169.840 178.705 -8.865 RESID 94 (K): CA 60.600 60.600 58.583 2.017 RESID 94 (K): CB 33.550 33.550 31.815 1.735 RESID 94 (K): H 7.670 7.670 7.337 0.333 RESID 95 (V): N 118.850 118.850 120.394 -1.544 RESID 95 (V): HA 3.590 3.590 3.660 -0.070 RESID 95 (V): C 176.620 176.620 178.034 -1.414 RESID 95 (V): CA 67.220 67.220 66.760 0.460 RESID 95 (V): CB 32.880 32.880 31.583 1.297 RESID 95 (V): H 7.150 7.150 8.129 -0.979 RESID 96 (I): N 119.120 119.120 120.191 -1.071 RESID 96 (I): HA 3.380 3.380 3.532 -0.152 RESID 96 (I): C 177.750 177.750 177.980 -0.230 RESID 96 (I): CA 67.190 67.190 65.700 1.490 RESID 96 (I): CB 38.440 38.440 37.178 1.262 RESID 96 (I): H 8.380 8.380 8.180 0.200 RESID 97 (N): N 117.000 117.000 118.326 -1.326 RESID 97 (N): HA 4.420 4.420 4.430 -0.010 RESID 97 (N): C 178.380 178.380 177.657 0.723 RESID 97 (N): CA 57.430 57.430 56.671 0.759 RESID 97 (N): CB 39.030 39.030 38.464 0.566 RESID 97 (N): H 8.730 8.730 7.990 0.740 RESID 98 (A): N 123.790 123.790 122.662 1.128 RESID 98 (A): HA 4.100 4.100 4.108 -0.008 RESID 98 (A): C 169.600 169.600 179.231 -9.631 RESID 98 (A): CA 55.890 55.890 54.908 0.982 RESID 98 (A): CB 18.850 18.850 18.227 0.623 RESID 98 (A): H 7.950 7.950 8.140 -0.190 RESID 99 (A): N 122.120 122.120 121.121 0.999 RESID 99 (A): HA 3.930 3.930 3.985 -0.055 RESID 99 (A): C 178.700 178.700 180.081 -1.381 RESID 99 (A): CA 55.920 55.920 54.663 1.257 RESID 99 (A): CB 18.960 18.960 18.520 0.440 RESID 99 (A): H 7.930 7.930 7.741 0.189 RESID 100 (L): N 115.870 115.870 118.993 -3.123 RESID 100 (L): HA 3.900 3.900 4.015 -0.115 RESID 100 (L): C 169.150 169.150 179.049 -9.899 RESID 100 (L): CA 58.140 58.140 57.303 0.837 RESID 100 (L): CB 41.730 41.730 41.518 0.212 RESID 100 (L): H 8.220 8.220 7.914 0.306 RESID 101 (A): N 120.410 120.410 121.826 -1.416 RESID 101 (A): HA 4.100 4.100 4.249 -0.149 RESID 101 (A): C 169.730 169.730 178.533 -8.803 RESID 101 (A): CA 55.680 55.680 54.646 1.034 RESID 101 (A): CB 18.860 18.860 18.485 0.375 RESID 101 (A): H 7.970 7.970 7.865 0.105 RESID 102 (L): N 115.090 115.090 118.078 -2.988 RESID 102 (L): HA 4.120 4.120 4.346 -0.226 RESID 102 (L): C 169.060 169.060 178.221 -9.161 RESID 102 (L): CA 57.870 57.870 56.428 1.442 RESID 102 (L): CB 43.730 43.730 42.250 1.480 RESID 102 (L): H 7.330 7.330 7.573 -0.243 RESID 103 (I): N 110.170 110.170 113.178 -3.008 RESID 103 (I): HA 4.430 4.430 4.349 0.081 RESID 103 (I): C 176.670 176.670 176.998 -0.328 RESID 103 (I): CA 62.520 62.520 61.853 0.667 RESID 103 (I): CB 40.020 40.020 39.804 0.215 RESID 103 (I): H 7.140 7.140 7.364 -0.224 RESID 104 (D): N 122.560 122.560 119.391 3.169 RESID 104 (D): HA 4.650 4.650 4.662 -0.012 RESID 104 (D): C 176.670 176.670 175.437 1.233 RESID 104 (D): CA 56.220 56.220 54.394 1.826 RESID 104 (D): CB 42.080 42.080 44.205 -2.125 RESID 104 (D): H 8.000 8.000 8.036 -0.036 RESID 105 (E): N 120.750 120.750 119.229 1.521 RESID 105 (E): HA 4.300 4.300 3.947 0.353 RESID 105 (E): C 175.470 175.470 174.580 0.890 RESID 105 (E): CA 57.640 57.640 57.521 0.119 RESID 105 (E): CB 30.870 30.870 28.966 1.904 RESID 105 (E): H 8.030 8.030 8.390 -0.360 N HA C CA CB H RESID 3 (R): -5.194 0.438 -0.089 -1.798 -1.591 -0.729 RESID 4 (K): -4.470 -0.083 -1.092 1.990 1.956 0.630 RESID 5 (I): -0.864 -0.259 1.159 0.880 -0.249 -0.307 RESID 6 (I): -1.719 0.236 0.176 2.344 1.046 -0.968 RESID 7 (A): -4.291 0.698 -1.292 0.618 3.314 -0.318 RESID 8 (V): -4.521 0.533 0.208 1.210 3.082 0.300 RESID 9 (T): -1.887 0.060 -0.020 0.088 1.107 -0.353 RESID 10 (A): -6.797 -0.420 -0.285 2.664 0.656 -0.525 RESID 11 (C): 2.057 0.418 1.537 -0.538 -1.433 -0.137 RESID 12 (A): -13.674 -0.167 -8.389 1.946 0.921 2.056 RESID 13 (T): -1.580 -0.024 -0.110 1.603 2.377 0.171 RESID 14 (G): -4.055 ----- -1.553 2.140 ----- -0.511 RESID 15 (V): 2.781 0.105 -0.193 0.187 2.543 -0.036 RESID 16 (A): -1.179 0.189 -8.941 1.559 1.165 0.273 RESID 17 (H): ----- 0.164 -0.640 -0.160 2.284 ----- RESID 18 (T): -1.386 -0.394 0.209 0.573 0.975 -0.262 RESID 19 (Y): 0.519 0.065 0.266 -0.524 0.589 -0.715 RESID 20 (M): 0.901 0.094 -8.558 2.921 2.356 0.422 RESID 21 (A): 0.783 -0.069 -0.312 1.428 1.600 -0.087 RESID 22 (A): 0.312 -0.098 -11.116 1.958 1.339 -0.391 RESID 23 (Q): -1.706 -0.204 -0.022 1.566 1.262 0.400 RESID 24 (A): -1.306 0.090 -7.976 0.783 1.267 -0.401 RESID 25 (L): -1.076 -0.143 -0.450 1.004 1.570 -0.592 RESID 26 (K): -0.156 -0.057 -9.351 1.600 1.212 0.479 RESID 27 (K): 1.566 0.009 -9.477 1.178 1.300 0.082 RESID 28 (G): 18.593 ----- -1.256 0.880 ----- 0.024 RESID 29 (A): -2.197 -0.262 -10.266 1.869 0.414 0.117 RESID 30 (K): -1.475 0.009 -8.358 2.116 0.928 -0.354 RESID 31 (K): 1.465 -0.077 -0.751 1.725 1.259 0.038 RESID 32 (M): -1.075 -0.180 -1.346 2.023 4.806 -0.601 RESID 33 (G): 15.875 ----- 1.070 1.830 ----- 0.014 RESID 34 (N): -1.927 -0.310 -0.669 0.667 0.370 0.072 RESID 35 (L): 0.086 -0.146 -0.155 1.307 0.956 0.318 RESID 36 (I): -4.353 0.300 -2.381 0.708 2.851 -0.197 RESID 37 (K): -2.823 -0.083 -0.326 2.891 3.801 -1.530 RESID 38 (V): -1.760 0.100 -1.165 -0.035 2.800 0.076 RESID 39 (E): -14.243 0.339 0.370 0.554 1.512 0.110 RESID 40 (T): -7.155 0.241 0.788 -2.514 1.445 0.054 RESID 41 (Q): -7.944 0.142 -1.723 0.263 -1.152 -0.706 RESID 42 (G): -3.153 ----- 0.932 0.637 ----- -1.314 RESID 43 (A): -3.530 0.259 -7.261 1.510 2.693 0.577 RESID 44 (T): 6.366 -0.032 -0.463 -0.290 -0.765 0.046 RESID 45 (G): -2.643 ----- -0.501 0.721 ----- -0.069 RESID 46 (I): -5.208 0.529 -0.260 0.176 2.878 0.144 RESID 47 (E): -18.119 0.311 -1.619 -0.873 2.956 -0.117 RESID 48 (N): 1.971 -0.651 -0.126 1.953 -0.762 1.224 RESID 49 (E): -10.308 -0.565 1.761 1.502 2.052 -0.729 RESID 50 (L): -20.585 0.215 0.139 0.966 1.921 -0.195 RESID 51 (T): 0.053 0.113 -0.469 0.485 2.846 0.299 RESID 52 (E): -0.691 -0.004 -0.155 0.541 1.338 0.095 RESID 53 (K): -0.082 0.090 -0.212 0.939 1.112 -0.397 RESID 54 (D): -1.016 -0.191 -9.681 0.973 2.369 -0.181 RESID 55 (V): -0.793 -0.157 0.319 1.370 1.274 -0.043 RESID 56 (N): 1.757 -0.137 0.298 2.005 0.715 0.119 RESID 57 (I): -3.523 -0.003 0.126 -0.436 1.376 0.154 RESID 58 (G): 18.474 ----- -1.277 2.392 ----- -0.094 RESID 59 (E): -2.127 -0.067 0.127 2.339 2.615 0.426 RESID 60 (V): -5.990 -0.268 -4.685 -0.573 2.425 0.357 RESID 61 (V): -2.276 0.148 -0.987 -0.859 2.446 -0.807 RESID 62 (I): -3.114 0.376 0.537 -0.248 3.595 -0.298 RESID 63 (F): -17.808 0.546 -0.538 -3.026 -0.524 0.236 RESID 64 (A): -15.998 -0.284 -0.629 0.763 -0.281 -0.054 RESID 65 (V): -7.202 0.590 1.121 -0.862 3.525 0.484 RESID 66 (D): -2.760 -0.041 -0.363 -2.069 0.203 -1.269 RESID 67 (T): -2.086 -0.012 -0.678 -1.177 -0.649 -0.394 RESID 68 (K): 0.376 -0.285 1.009 1.777 0.511 -0.758 RESID 69 (V): 5.569 -1.012 0.371 3.367 -0.370 0.124 RESID 70 (R): -14.404 -0.247 -0.943 -1.037 0.635 0.012 RESID 71 (N): 2.218 -0.025 0.876 0.438 -1.286 1.145 RESID 72 (K): -0.039 -0.479 -0.344 0.169 1.614 0.042 RESID 73 (E): 3.645 0.128 -0.293 1.334 -0.393 2.035 RESID 74 (R): 0.827 -0.344 -0.138 1.316 2.642 -1.252 RESID 75 (F): -5.314 -0.173 -1.015 -3.075 0.117 0.314 RESID 76 (D): 3.133 -0.199 0.181 1.421 -0.262 -0.976 RESID 77 (G): 0.997 ----- -0.027 1.331 ----- 0.438 RESID 78 (K): -2.208 -0.298 0.276 -1.507 -1.595 -0.035 RESID 79 (V): 2.127 -0.458 -0.420 2.706 -0.041 0.346 RESID 80 (V): 1.044 -0.434 1.352 2.035 0.838 -0.428 RESID 81 (L): -13.334 -0.301 -1.137 0.315 1.415 -0.244 RESID 82 (E): -17.368 0.516 0.014 0.250 1.517 -0.042 RESID 83 (V): -0.810 0.171 -1.319 0.568 0.484 0.449 RESID 84 (P): ----- 0.270 0.583 0.592 1.356 ----- RESID 85 (V): 0.979 -0.456 -2.252 2.220 0.776 -1.396 RESID 86 (S): 12.566 -0.218 1.478 -0.226 1.099 -0.229 RESID 87 (A): -0.287 0.050 1.104 1.633 0.267 0.096 RESID 88 (P): ----- -0.311 -1.733 0.505 0.990 ----- RESID 89 (I): -1.546 -0.643 0.553 2.704 0.521 -0.980 RESID 90 (K): 0.250 -0.308 0.122 2.350 0.001 -0.246 RESID 91 (D): -4.858 -0.333 -1.231 1.351 -0.507 -0.799 RESID 92 (A): -11.467 -0.073 -9.624 1.221 1.959 0.489 RESID 93 (E): 0.340 -0.094 -0.742 1.310 2.001 -0.220 RESID 94 (K): -0.090 -0.227 -8.865 2.017 1.735 0.333 RESID 95 (V): -1.544 -0.070 -1.414 0.460 1.297 -0.979 RESID 96 (I): -1.071 -0.152 -0.230 1.490 1.262 0.200 RESID 97 (N): -1.326 -0.010 0.723 0.759 0.566 0.740 RESID 98 (A): 1.128 -0.008 -9.631 0.982 0.623 -0.190 RESID 99 (A): 0.999 -0.055 -1.381 1.257 0.440 0.189 RESID 100 (L): -3.123 -0.115 -9.899 0.837 0.212 0.306 RESID 101 (A): -1.416 -0.149 -8.803 1.034 0.375 0.105 RESID 102 (L): -2.988 -0.226 -9.161 1.442 1.480 -0.243 RESID 103 (I): -3.008 0.081 -0.328 0.667 0.215 -0.224 RESID 104 (D): 3.169 -0.012 1.233 1.826 -2.125 -0.036 RESID 105 (E): 1.521 0.353 0.890 0.119 1.904 -0.360 DATA CS_STAT_INFO N RMS: 6.672 ppm Count: 101 Average Difference: 2.013 +/- 6.393 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 111 Average Difference: 0.029 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 3.829 ppm Count: 104 Average Difference: 1.700 +/- 3.448 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 104 Average Difference: -0.871 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.715 ppm Count: 97 Average Difference: -1.129 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 101 Average Difference: 0.079 +/- 0.591 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 122.678 -1.728 RESID 2 (K): HA 4.330 4.330 4.629 -0.299 RESID 2 (K): C 176.040 176.040 175.674 0.366 RESID 2 (K): CA 57.850 57.850 55.617 2.233 RESID 2 (K): CB 33.480 33.480 31.400 2.080 RESID 2 (K): H 8.220 8.220 8.519 -0.299 RESID 3 (R): N 120.340 120.340 124.389 -4.049 RESID 3 (R): HA 4.660 4.660 4.322 0.338 RESID 3 (R): C 175.960 175.960 176.100 -0.140 RESID 3 (R): CA 53.810 53.810 55.125 -1.315 RESID 3 (R): CB 29.710 29.710 31.743 -2.033 RESID 3 (R): H 8.220 8.220 7.934 0.286 RESID 4 (K): N 121.540 121.540 125.581 -4.041 RESID 4 (K): HA 4.770 4.770 4.901 -0.131 RESID 4 (K): C 174.820 174.820 175.408 -0.588 RESID 4 (K): CA 57.230 57.230 55.701 1.529 RESID 4 (K): CB 33.800 33.800 32.391 1.409 RESID 4 (K): H 8.880 8.880 8.092 0.788 RESID 5 (I): N 125.030 125.030 125.537 -0.507 RESID 5 (I): HA 4.530 4.530 5.010 -0.480 RESID 5 (I): C 175.420 175.420 174.514 0.906 RESID 5 (I): CA 61.120 61.120 59.504 1.616 RESID 5 (I): CB 41.880 41.880 42.203 -0.322 RESID 5 (I): H 8.760 8.760 9.018 -0.258 RESID 6 (I): N 119.270 119.270 121.056 -1.786 RESID 6 (I): HA 5.440 5.440 4.948 0.492 RESID 6 (I): C 173.880 173.880 173.586 0.294 RESID 6 (I): CA 60.480 60.480 58.063 2.417 RESID 6 (I): CB 42.120 42.120 39.808 2.312 RESID 6 (I): H 8.110 8.110 8.241 -0.131 RESID 7 (A): N 122.330 122.330 128.109 -5.779 RESID 7 (A): HA 5.780 5.780 5.066 0.714 RESID 7 (A): C 173.950 173.950 175.387 -1.437 RESID 7 (A): CA 51.280 51.280 50.248 1.032 RESID 7 (A): CB 25.930 25.930 22.710 3.220 RESID 7 (A): H 8.790 8.790 8.970 -0.180 RESID 8 (V): N 119.860 119.860 124.633 -4.773 RESID 8 (V): HA 5.190 5.190 4.468 0.722 RESID 8 (V): C 175.590 175.590 175.407 0.183 RESID 8 (V): CA 61.340 61.340 60.625 0.715 RESID 8 (V): CB 36.650 36.650 33.018 3.632 RESID 8 (V): H 8.950 8.950 8.498 0.452 RESID 9 (T): N 116.320 116.320 119.126 -2.806 RESID 9 (T): HA 5.500 5.500 5.267 0.233 RESID 9 (T): C 172.920 172.920 173.391 -0.471 RESID 9 (T): CA 59.470 59.470 59.771 -0.301 RESID 9 (T): CB 71.510 71.510 69.440 2.070 RESID 9 (T): H 8.860 8.860 9.042 -0.182 RESID 10 (A): N 121.780 121.780 129.862 -8.082 RESID 10 (A): HA 4.800 4.800 5.507 -0.707 RESID 10 (A): C 174.680 174.680 175.335 -0.655 RESID 10 (A): CA 54.300 54.300 50.717 3.583 RESID 10 (A): CB 22.940 22.940 22.037 0.903 RESID 10 (A): H 7.710 7.710 8.649 -0.939 RESID 11 (C): N 121.780 121.780 122.519 -0.739 RESID 11 (C): HA 5.160 5.160 4.846 0.314 RESID 11 (C): C 174.700 174.700 173.910 0.790 RESID 11 (C): CA 57.150 57.150 57.702 -0.552 RESID 11 (C): CB 30.830 30.830 31.434 -0.604 RESID 11 (C): H 8.140 8.140 8.045 0.095 RESID 12 (A): N 113.900 113.900 129.122 -15.222 RESID 12 (A): HA 4.220 4.220 4.470 -0.250 RESID 12 (A): C 168.950 168.950 177.887 -8.937 RESID 12 (A): CA 55.270 55.270 52.724 2.546 RESID 12 (A): CB 20.320 20.320 19.194 1.127 RESID 12 (A): H 10.630 10.630 8.593 2.037 RESID 13 (T): N 109.490 109.490 114.626 -5.136 RESID 13 (T): HA 4.390 4.390 4.298 0.092 RESID 13 (T): C 174.870 174.870 175.321 -0.451 RESID 13 (T): CA 62.910 62.910 64.621 -1.711 RESID 13 (T): CB 70.640 70.640 69.723 0.917 RESID 13 (T): H 8.180 8.180 7.618 0.562 RESID 14 (G): N 111.450 111.450 109.681 1.769 RESID 14 (G): C 173.680 173.680 174.259 -0.579 RESID 14 (G): CA 47.050 47.050 44.583 2.467 RESID 14 (G): H 7.880 7.880 7.858 0.022 RESID 15 (V): N 119.530 119.530 125.213 -5.683 RESID 15 (V): HA 4.110 4.110 3.671 0.439 RESID 15 (V): C 176.860 176.860 177.462 -0.602 RESID 15 (V): CA 64.740 64.740 65.330 -0.590 RESID 15 (V): CB 33.690 33.690 31.979 1.711 RESID 15 (V): H 8.250 8.250 8.694 -0.444 RESID 16 (A): N 123.230 123.230 121.922 1.308 RESID 16 (A): HA 4.230 4.230 4.101 0.129 RESID 16 (A): C 170.610 170.610 179.542 -8.932 RESID 16 (A): CA 56.280 56.280 54.635 1.645 RESID 16 (A): CB 19.320 19.320 18.095 1.225 RESID 16 (A): H 8.430 8.430 8.152 0.278 RESID 17 (H): HA 4.380 4.380 4.343 0.037 RESID 17 (H): C 177.260 177.260 177.911 -0.651 RESID 17 (H): CA 60.060 60.060 58.284 1.776 RESID 17 (H): CB 31.990 31.990 29.816 2.174 RESID 18 (T): N 115.830 115.830 117.803 -1.973 RESID 18 (T): HA 3.540 3.540 3.938 -0.398 RESID 18 (T): C 176.690 176.690 176.087 0.603 RESID 18 (T): CA 67.700 67.700 67.563 0.137 RESID 18 (T): CB 69.550 69.550 68.806 0.744 RESID 18 (T): H 7.590 7.590 7.657 -0.067 RESID 19 (Y): N 121.050 121.050 119.624 1.426 RESID 19 (Y): HA 4.340 4.340 4.373 -0.033 RESID 19 (Y): C 178.420 178.420 177.908 0.512 RESID 19 (Y): CA 61.220 61.220 61.370 -0.150 RESID 19 (Y): CB 38.400 38.400 37.990 0.410 RESID 19 (Y): H 7.710 7.710 7.608 0.102 RESID 20 (M): N 120.220 120.220 120.135 0.085 RESID 20 (M): HA 4.160 4.160 3.997 0.163 RESID 20 (M): C 169.550 169.550 177.952 -8.402 RESID 20 (M): CA 60.050 60.050 58.990 1.060 RESID 20 (M): CB 34.410 34.410 32.772 1.638 RESID 20 (M): H 8.470 8.470 8.555 -0.085 RESID 21 (A): N 122.280 122.280 121.516 0.764 RESID 21 (A): HA 3.870 3.870 3.964 -0.094 RESID 21 (A): C 178.630 178.630 179.032 -0.402 RESID 21 (A): CA 56.760 56.760 55.294 1.466 RESID 21 (A): CB 19.690 19.690 18.166 1.524 RESID 21 (A): H 8.490 8.490 8.620 -0.130 RESID 22 (A): N 120.240 120.240 120.578 -0.338 RESID 22 (A): HA 3.900 3.900 3.904 -0.004 RESID 22 (A): C 169.200 169.200 180.109 -10.909 RESID 22 (A): CA 56.880 56.880 55.135 1.745 RESID 22 (A): CB 19.560 19.560 18.108 1.452 RESID 22 (A): H 7.660 7.660 7.757 -0.097 RESID 23 (Q): N 116.680 116.680 118.572 -1.892 RESID 23 (Q): HA 3.940 3.940 4.021 -0.081 RESID 23 (Q): C 178.500 178.500 178.565 -0.065 RESID 23 (Q): CA 59.550 59.550 58.684 0.866 RESID 23 (Q): CB 29.660 29.660 28.878 0.782 RESID 23 (Q): H 8.430 8.430 8.000 0.430 RESID 24 (A): N 121.760 121.760 122.973 -1.213 RESID 24 (A): HA 4.140 4.140 4.032 0.108 RESID 24 (A): C 171.490 171.490 179.412 -7.922 RESID 24 (A): CA 56.060 56.060 55.230 0.830 RESID 24 (A): CB 19.760 19.760 18.577 1.183 RESID 24 (A): H 8.130 8.130 8.233 -0.103 RESID 25 (L): N 118.730 118.730 120.696 -1.966 RESID 25 (L): HA 3.850 3.850 4.030 -0.180 RESID 25 (L): C 177.990 177.990 178.440 -0.450 RESID 25 (L): CA 59.280 59.280 57.894 1.386 RESID 25 (L): CB 43.190 43.190 41.687 1.503 RESID 25 (L): H 8.030 8.030 8.605 -0.575 RESID 26 (K): N 118.850 118.850 118.642 0.208 RESID 26 (K): HA 3.840 3.840 3.888 -0.048 RESID 26 (K): C 169.460 169.460 178.657 -9.197 RESID 26 (K): CA 61.420 61.420 59.660 1.760 RESID 26 (K): CB 33.440 33.440 32.216 1.224 RESID 26 (K): H 8.000 8.000 7.924 0.076 RESID 27 (K): N 120.350 120.350 119.849 0.501 RESID 27 (K): HA 3.990 3.990 4.057 -0.067 RESID 27 (K): C 169.670 169.670 179.218 -9.548 RESID 27 (K): CA 60.700 60.700 58.985 1.715 RESID 27 (K): CB 33.620 33.620 31.965 1.655 RESID 27 (K): H 8.350 8.350 8.000 0.350 RESID 28 (G): N 125.170 125.170 106.178 18.992 RESID 28 (G): C 174.520 174.520 175.805 -1.285 RESID 28 (G): CA 47.870 47.870 46.801 1.069 RESID 28 (G): H 8.410 8.410 8.012 0.398 RESID 29 (A): N 122.370 122.370 125.205 -2.835 RESID 29 (A): HA 3.820 3.820 4.002 -0.182 RESID 29 (A): C 169.050 169.050 178.989 -9.939 RESID 29 (A): CA 56.840 56.840 54.709 2.131 RESID 29 (A): CB 18.800 18.800 18.307 0.493 RESID 29 (A): H 8.280 8.280 8.059 0.221 RESID 30 (K): N 117.490 117.490 118.473 -0.983 RESID 30 (K): HA 4.130 4.130 4.048 0.082 RESID 30 (K): C 170.330 170.330 178.603 -8.273 RESID 30 (K): CA 60.420 60.420 58.905 1.515 RESID 30 (K): CB 33.230 33.230 32.463 0.767 RESID 30 (K): H 7.720 7.720 8.260 -0.540 RESID 31 (K): N 121.050 121.050 118.726 2.324 RESID 31 (K): HA 4.020 4.020 4.091 -0.071 RESID 31 (K): C 178.160 178.160 178.476 -0.316 RESID 31 (K): CA 60.360 60.360 58.831 1.529 RESID 31 (K): CB 33.380 33.380 32.437 0.943 RESID 31 (K): H 7.930 7.930 7.600 0.330 RESID 32 (M): N 114.620 114.620 115.800 -1.180 RESID 32 (M): HA 4.240 4.240 4.462 -0.222 RESID 32 (M): C 175.810 175.810 177.440 -1.630 RESID 32 (M): CA 57.400 57.400 55.688 1.712 RESID 32 (M): CB 37.710 37.710 33.306 4.404 RESID 32 (M): H 7.420 7.420 7.645 -0.225 RESID 33 (G): N 124.900 124.900 107.624 17.276 RESID 33 (G): C 174.340 174.340 173.629 0.711 RESID 33 (G): CA 46.830 46.830 44.850 1.980 RESID 33 (G): H 7.860 7.860 8.118 -0.258 RESID 34 (N): N 116.070 116.070 117.550 -1.480 RESID 34 (N): HA 5.210 5.210 4.923 0.287 RESID 34 (N): C 173.080 173.080 173.859 -0.779 RESID 34 (N): CA 52.770 52.770 51.704 1.066 RESID 34 (N): CB 42.880 42.880 40.976 1.904 RESID 34 (N): H 8.160 8.160 7.746 0.414 RESID 35 (L): N 121.450 121.450 119.623 1.827 RESID 35 (L): HA 4.620 4.620 4.744 -0.124 RESID 35 (L): C 174.930 174.930 175.679 -0.749 RESID 35 (L): CA 55.150 55.150 53.917 1.233 RESID 35 (L): CB 44.760 44.760 43.438 1.322 RESID 35 (L): H 8.770 8.770 8.284 0.486 RESID 36 (I): N 119.690 119.690 122.553 -2.863 RESID 36 (I): HA 5.660 5.660 5.177 0.483 RESID 36 (I): C 172.620 172.620 174.499 -1.879 RESID 36 (I): CA 59.410 59.410 59.200 0.210 RESID 36 (I): CB 44.340 44.340 41.778 2.562 RESID 36 (I): H 8.390 8.390 8.468 -0.078 RESID 37 (K): N 126.230 126.230 129.508 -3.278 RESID 37 (K): HA 4.590 4.590 4.682 -0.092 RESID 37 (K): C 174.340 174.340 174.670 -0.330 RESID 37 (K): CA 57.050 57.050 53.546 3.504 RESID 37 (K): CB 36.860 36.860 32.554 4.306 RESID 37 (K): H 7.210 7.210 8.853 -1.643 RESID 38 (V): N 124.270 124.270 122.237 2.033 RESID 38 (V): HA 4.920 4.920 5.187 -0.267 RESID 38 (V): C 174.660 174.660 175.789 -1.129 RESID 38 (V): CA 61.420 61.420 59.913 1.507 RESID 38 (V): CB 35.020 35.020 32.754 2.266 RESID 38 (V): H 8.760 8.760 8.488 0.272 RESID 39 (E): N 114.800 114.800 126.828 -12.028 RESID 39 (E): HA 5.020 5.020 4.705 0.315 RESID 39 (E): C 175.680 175.680 175.350 0.330 RESID 39 (E): CA 55.680 55.680 54.183 1.497 RESID 39 (E): CB 33.940 33.940 32.968 0.972 RESID 39 (E): H 9.210 9.210 9.016 0.194 RESID 40 (T): N 115.120 115.120 118.979 -3.859 RESID 40 (T): HA 5.180 5.180 4.923 0.257 RESID 40 (T): C 174.200 174.200 173.355 0.845 RESID 40 (T): CA 59.710 59.710 60.541 -0.831 RESID 40 (T): CB 71.270 71.270 69.407 1.863 RESID 40 (T): H 8.500 8.500 8.595 -0.095 RESID 41 (Q): N 119.850 119.850 126.463 -6.613 RESID 41 (Q): HA 4.990 4.990 5.257 -0.267 RESID 41 (Q): C 175.110 175.110 174.439 0.671 RESID 41 (Q): CA 54.980 54.980 53.820 1.160 RESID 41 (Q): CB 29.780 29.780 33.452 -3.672 RESID 41 (Q): H 8.470 8.470 8.832 -0.362 RESID 42 (G): N 109.530 109.530 108.694 0.836 RESID 42 (G): C 174.750 174.750 172.162 2.588 RESID 42 (G): CA 45.630 45.630 46.207 -0.577 RESID 42 (G): H 7.890 7.890 8.166 -0.276 RESID 43 (A): N 123.850 123.850 123.199 0.651 RESID 43 (A): HA 4.170 4.170 4.777 -0.607 RESID 43 (A): C 169.490 169.490 176.765 -7.275 RESID 43 (A): CA 56.170 56.170 52.371 3.799 RESID 43 (A): CB 19.910 19.910 20.102 -0.193 RESID 43 (A): H 8.730 8.730 7.915 0.815 RESID 44 (T): N 122.380 122.380 113.676 8.704 RESID 44 (T): HA 4.390 4.390 3.980 0.410 RESID 44 (T): C 174.260 174.260 173.362 0.898 RESID 44 (T): CA 62.190 62.190 62.831 -0.641 RESID 44 (T): CB 70.080 70.080 68.144 1.936 RESID 44 (T): H 7.950 7.950 8.536 -0.586 RESID 45 (G): N 109.360 109.360 108.220 1.140 RESID 45 (G): C 172.380 172.380 172.170 0.210 RESID 45 (G): CA 45.510 45.510 44.649 0.861 RESID 45 (G): H 7.560 7.560 7.967 -0.407 RESID 46 (I): N 122.050 122.050 124.167 -2.117 RESID 46 (I): HA 4.780 4.780 4.486 0.294 RESID 46 (I): C 176.010 176.010 175.535 0.475 RESID 46 (I): CA 61.950 61.950 60.697 1.253 RESID 46 (I): CB 40.810 40.810 39.686 1.124 RESID 46 (I): H 8.480 8.480 8.322 0.158 RESID 47 (E): N 109.160 109.160 129.687 -20.527 RESID 47 (E): HA 4.660 4.660 4.237 0.423 RESID 47 (E): C 174.750 174.750 177.153 -2.403 RESID 47 (E): CA 55.940 55.940 57.715 -1.775 RESID 47 (E): CB 33.640 33.640 30.373 3.267 RESID 47 (E): H 9.000 9.000 9.033 -0.033 RESID 48 (N): N 120.510 120.510 117.823 2.687 RESID 48 (N): HA 4.230 4.230 4.562 -0.332 RESID 48 (N): C 173.090 173.090 174.566 -1.476 RESID 48 (N): CA 54.770 54.770 54.013 0.757 RESID 48 (N): CB 38.800 38.800 38.939 -0.139 RESID 48 (N): H 8.930 8.930 8.046 0.884 RESID 49 (E): N 114.160 114.160 118.529 -4.369 RESID 49 (E): HA 3.890 3.890 4.147 -0.257 RESID 49 (E): C 177.780 177.780 175.279 2.501 RESID 49 (E): CA 57.870 57.870 56.989 0.881 RESID 49 (E): CB 31.900 31.900 28.392 3.508 RESID 49 (E): H 7.690 7.690 8.249 -0.559 RESID 50 (L): N 109.440 109.440 126.979 -17.539 RESID 50 (L): HA 4.680 4.680 4.308 0.372 RESID 50 (L): C 177.490 177.490 177.215 0.275 RESID 50 (L): CA 55.520 55.520 55.029 0.491 RESID 50 (L): CB 43.440 43.440 41.870 1.570 RESID 50 (L): H 9.560 9.560 9.328 0.232 RESID 51 (T): N 117.490 117.490 118.177 -0.687 RESID 51 (T): HA 4.420 4.420 4.271 0.149 RESID 51 (T): C 175.010 175.010 175.646 -0.636 RESID 51 (T): CA 61.230 61.230 61.209 0.021 RESID 51 (T): CB 72.860 72.860 70.108 2.752 RESID 51 (T): H 9.380 9.380 8.255 1.125 RESID 52 (E): N 120.490 120.490 123.025 -2.535 RESID 52 (E): HA 3.860 3.860 3.901 -0.041 RESID 52 (E): C 178.660 178.660 178.765 -0.105 RESID 52 (E): CA 61.130 61.130 60.339 0.791 RESID 52 (E): CB 30.280 30.280 28.966 1.313 RESID 52 (E): H 8.910 8.910 8.896 0.014 RESID 53 (K): N 118.660 118.660 118.864 -0.204 RESID 53 (K): HA 4.020 4.020 4.004 0.016 RESID 53 (K): C 178.190 178.190 178.888 -0.698 RESID 53 (K): CA 60.390 60.390 59.834 0.556 RESID 53 (K): CB 33.210 33.210 31.960 1.250 RESID 53 (K): H 7.890 7.890 8.376 -0.486 RESID 54 (D): N 118.400 118.400 119.463 -1.063 RESID 54 (D): HA 4.200 4.200 4.437 -0.237 RESID 54 (D): C 169.070 169.070 178.709 -9.639 RESID 54 (D): CA 58.300 58.300 57.604 0.696 RESID 54 (D): CB 43.110 43.110 40.207 2.903 RESID 54 (D): H 7.440 7.440 7.765 -0.325 RESID 55 (V): N 118.420 118.420 119.644 -1.224 RESID 55 (V): HA 3.520 3.520 3.898 -0.378 RESID 55 (V): C 176.980 176.980 177.306 -0.326 RESID 55 (V): CA 66.950 66.950 66.501 0.449 RESID 55 (V): CB 32.360 32.360 31.222 1.138 RESID 55 (V): H 8.150 8.150 8.123 0.027 RESID 56 (N): N 117.100 117.100 115.243 1.857 RESID 56 (N): HA 4.410 4.410 4.628 -0.218 RESID 56 (N): C 177.330 177.330 176.957 0.373 RESID 56 (N): CA 57.170 57.170 55.084 2.086 RESID 56 (N): CB 39.930 39.930 39.359 0.571 RESID 56 (N): H 8.000 8.000 7.880 0.120 RESID 57 (I): N 115.580 115.580 119.571 -3.991 RESID 57 (I): HA 3.950 3.950 3.980 -0.030 RESID 57 (I): C 176.980 176.980 176.841 0.139 RESID 57 (I): CA 63.240 63.240 63.635 -0.395 RESID 57 (I): CB 39.890 39.890 38.589 1.301 RESID 57 (I): H 7.600 7.600 7.709 -0.109 RESID 58 (G): N 124.080 124.080 106.705 17.375 RESID 58 (G): C 173.190 173.190 174.181 -0.991 RESID 58 (G): CA 47.110 47.110 45.087 2.023 RESID 58 (G): H 7.630 7.630 8.107 -0.477 RESID 59 (E): N 123.240 123.240 126.466 -3.226 RESID 59 (E): HA 4.240 4.240 4.250 -0.010 RESID 59 (E): C 176.750 176.750 176.945 -0.195 RESID 59 (E): CA 59.830 59.830 58.823 1.007 RESID 59 (E): CB 33.100 33.100 30.557 2.543 RESID 59 (E): H 9.350 9.350 8.867 0.483 RESID 60 (V): N 114.370 114.370 113.641 0.729 RESID 60 (V): HA 4.410 4.410 4.654 -0.244 RESID 60 (V): C 170.270 170.270 174.922 -4.652 RESID 60 (V): CA 60.710 60.710 61.100 -0.390 RESID 60 (V): CB 35.150 35.150 33.223 1.927 RESID 60 (V): H 7.640 7.640 7.369 0.271 RESID 61 (V): N 125.780 125.780 122.689 3.091 RESID 61 (V): HA 4.970 4.970 4.916 0.054 RESID 61 (V): C 174.450 174.450 175.110 -0.660 RESID 61 (V): CA 60.260 60.260 59.764 0.496 RESID 61 (V): CB 34.710 34.710 33.721 0.989 RESID 61 (V): H 8.290 8.290 8.802 -0.512 RESID 62 (I): N 124.740 124.740 124.834 -0.094 RESID 62 (I): HA 4.820 4.820 4.669 0.151 RESID 62 (I): C 175.020 175.020 174.235 0.785 RESID 62 (I): CA 60.490 60.490 59.859 0.631 RESID 62 (I): CB 42.560 42.560 40.721 1.839 RESID 62 (I): H 8.580 8.580 8.637 -0.057 RESID 63 (F): N 109.510 109.510 126.238 -16.728 RESID 63 (F): HA 5.490 5.490 5.034 0.456 RESID 63 (F): C 173.600 173.600 174.118 -0.518 RESID 63 (F): CA 53.020 53.020 56.029 -3.009 RESID 63 (F): CB 40.150 40.150 41.393 -1.243 RESID 63 (F): H 9.320 9.320 9.037 0.283 RESID 64 (A): N 112.790 112.790 128.822 -16.032 RESID 64 (A): HA 5.430 5.430 5.586 -0.156 RESID 64 (A): C 175.040 175.040 175.815 -0.775 RESID 64 (A): CA 50.740 50.740 50.065 0.675 RESID 64 (A): CB 19.690 19.690 19.657 0.034 RESID 64 (A): H 8.840 8.840 8.717 0.123 RESID 65 (V): N 110.260 110.260 117.396 -7.136 RESID 65 (V): HA 5.690 5.690 5.170 0.520 RESID 65 (V): C 175.380 175.380 174.445 0.935 RESID 65 (V): CA 59.060 59.060 59.796 -0.736 RESID 65 (V): CB 38.800 38.800 35.565 3.235 RESID 65 (V): H 8.080 8.080 7.623 0.457 RESID 66 (D): N 119.250 119.250 122.009 -2.759 RESID 66 (D): HA 4.870 4.870 4.892 -0.022 RESID 66 (D): C 175.600 175.600 176.470 -0.870 RESID 66 (D): CA 53.780 53.780 56.347 -2.567 RESID 66 (D): CB 42.910 42.910 42.582 0.328 RESID 66 (D): H 7.760 7.760 8.904 -1.144 RESID 67 (T): N 112.330 112.330 114.110 -1.780 RESID 67 (T): HA 4.510 4.510 4.417 0.093 RESID 67 (T): C 172.370 172.370 172.940 -0.570 RESID 67 (T): CA 59.650 59.650 60.444 -0.794 RESID 67 (T): CB 70.230 70.230 70.027 0.203 RESID 67 (T): H 7.070 7.070 7.412 -0.342 RESID 68 (K): N 121.380 121.380 120.680 0.700 RESID 68 (K): HA 4.080 4.080 4.267 -0.187 RESID 68 (K): C 176.250 176.250 175.166 1.084 RESID 68 (K): CA 57.470 57.470 56.363 1.107 RESID 68 (K): CB 34.020 34.020 32.941 1.079 RESID 68 (K): H 7.540 7.540 8.270 -0.730 RESID 69 (V): N 125.310 125.310 119.462 5.848 RESID 69 (V): HA 3.320 3.320 4.359 -1.039 RESID 69 (V): C 175.890 175.890 176.394 -0.504 RESID 69 (V): CA 64.110 64.110 61.132 2.978 RESID 69 (V): CB 33.810 33.810 33.992 -0.182 RESID 69 (V): H 8.320 8.320 8.094 0.226 RESID 70 (R): N 111.240 111.240 127.170 -15.930 RESID 70 (R): HA 4.160 4.160 4.056 0.104 RESID 70 (R): C 177.030 177.030 177.650 -0.620 RESID 70 (R): CA 57.630 57.630 59.538 -1.908 RESID 70 (R): CB 31.440 31.440 30.780 0.660 RESID 70 (R): H 9.580 9.580 8.422 1.158 RESID 71 (N): N 120.660 120.660 117.462 3.198 RESID 71 (N): HA 4.670 4.670 4.607 0.063 RESID 71 (N): C 177.530 177.530 177.271 0.259 RESID 71 (N): CA 54.770 54.770 55.139 -0.368 RESID 71 (N): CB 37.130 37.130 37.603 -0.473 RESID 71 (N): H 9.170 9.170 8.900 0.270 RESID 72 (K): N 120.730 120.730 121.104 -0.374 RESID 72 (K): HA 4.010 4.010 4.637 -0.627 RESID 72 (K): C 177.790 177.790 177.957 -0.167 RESID 72 (K): CA 59.910 59.910 58.965 0.945 RESID 72 (K): CB 33.260 33.260 31.091 2.169 RESID 72 (K): H 8.400 8.400 8.207 0.193 RESID 73 (E): N 122.670 122.670 118.494 4.176 RESID 73 (E): HA 4.160 4.160 3.900 0.260 RESID 73 (E): C 177.620 177.620 178.776 -1.156 RESID 73 (E): CA 60.380 60.380 58.991 1.389 RESID 73 (E): CB 28.660 28.660 29.027 -0.367 RESID 73 (E): H 9.960 9.960 7.918 2.042 RESID 74 (R): N 117.370 117.370 117.784 -0.414 RESID 74 (R): HA 3.770 3.770 4.144 -0.374 RESID 74 (R): C 177.380 177.380 178.209 -0.829 RESID 74 (R): CA 59.010 59.010 57.840 1.170 RESID 74 (R): CB 32.720 32.720 29.944 2.776 RESID 74 (R): H 6.830 6.830 7.557 -0.727 RESID 75 (F): N 112.920 112.920 118.286 -5.366 RESID 75 (F): HA 4.280 4.280 4.655 -0.375 RESID 75 (F): C 174.870 174.870 177.342 -2.472 RESID 75 (F): CA 57.370 57.370 58.532 -1.162 RESID 75 (F): CB 39.380 39.380 38.537 0.843 RESID 75 (F): H 7.670 7.670 7.266 0.404 RESID 76 (D): N 121.780 121.780 121.331 0.449 RESID 76 (D): HA 4.380 4.380 4.524 -0.144 RESID 76 (D): C 177.380 177.380 177.560 -0.180 RESID 76 (D): CA 57.700 57.700 56.487 1.213 RESID 76 (D): CB 41.270 41.270 40.870 0.400 RESID 76 (D): H 7.210 7.210 7.999 -0.789 RESID 77 (G): N 111.910 111.910 106.504 5.406 RESID 77 (G): C 174.310 174.310 174.265 0.045 RESID 77 (G): CA 46.290 46.290 45.053 1.237 RESID 77 (G): H 8.920 8.920 8.363 0.557 RESID 78 (K): N 117.910 117.910 119.098 -1.188 RESID 78 (K): HA 4.540 4.540 4.809 -0.269 RESID 78 (K): C 175.910 175.910 175.137 0.773 RESID 78 (K): CA 53.410 53.410 54.435 -1.025 RESID 78 (K): CB 32.780 32.780 35.161 -2.381 RESID 78 (K): H 7.700 7.700 7.665 0.035 RESID 79 (V): N 124.500 124.500 121.942 2.558 RESID 79 (V): HA 3.850 3.850 4.391 -0.541 RESID 79 (V): C 174.140 174.140 174.199 -0.059 RESID 79 (V): CA 64.810 64.810 60.941 3.869 RESID 79 (V): CB 32.390 32.390 31.910 0.480 RESID 79 (V): H 8.890 8.890 8.571 0.319 RESID 80 (V): N 125.810 125.810 123.856 1.954 RESID 80 (V): HA 4.690 4.690 5.159 -0.469 RESID 80 (V): C 175.270 175.270 174.349 0.921 RESID 80 (V): CA 60.670 60.670 58.898 1.772 RESID 80 (V): CB 35.970 35.970 35.098 0.872 RESID 80 (V): H 7.860 7.860 8.219 -0.359 RESID 81 (L): N 110.550 110.550 124.302 -13.752 RESID 81 (L): HA 4.490 4.490 4.792 -0.302 RESID 81 (L): C 173.930 173.930 175.015 -1.085 RESID 81 (L): CA 54.410 54.410 54.144 0.266 RESID 81 (L): CB 45.100 45.100 44.095 1.005 RESID 81 (L): H 8.790 8.790 9.041 -0.251 RESID 82 (E): N 111.070 111.070 128.393 -17.323 RESID 82 (E): HA 5.460 5.460 4.952 0.508 RESID 82 (E): C 175.440 175.440 175.260 0.180 RESID 82 (E): CA 56.010 56.010 55.635 0.375 RESID 82 (E): CB 32.100 32.100 31.103 0.997 RESID 82 (E): H 8.750 8.750 8.762 -0.012 RESID 83 (V): N 119.980 119.980 120.557 -0.577 RESID 83 (V): HA 4.950 4.950 4.725 0.225 RESID 83 (V): C 172.120 172.120 173.335 -1.215 RESID 83 (V): CA 58.760 58.760 58.377 0.383 RESID 83 (V): CB 34.570 34.570 33.501 1.069 RESID 83 (V): H 9.390 9.390 9.071 0.319 RESID 84 (P): HA 4.740 4.740 4.510 0.230 RESID 84 (P): C 178.300 178.300 177.926 0.374 RESID 84 (P): CA 63.330 63.330 62.339 0.991 RESID 84 (P): CB 33.430 33.430 32.283 1.147 RESID 85 (V): N 122.390 122.390 122.193 0.197 RESID 85 (V): HA 3.320 3.320 3.796 -0.476 RESID 85 (V): C 174.190 174.190 176.673 -2.483 RESID 85 (V): CA 66.540 66.540 64.200 2.340 RESID 85 (V): CB 32.970 32.970 31.562 1.408 RESID 85 (V): H 7.240 7.240 8.841 -1.601 RESID 86 (S): N 125.590 125.590 113.292 12.298 RESID 86 (S): HA 4.020 4.020 4.015 0.005 RESID 86 (S): C 176.940 176.940 175.741 1.199 RESID 86 (S): CA 60.200 60.200 60.029 0.171 RESID 86 (S): CB 64.060 64.060 62.590 1.470 RESID 86 (S): H 7.600 7.600 8.326 -0.726 RESID 87 (A): N 125.200 125.200 124.098 1.102 RESID 87 (A): HA 4.280 4.280 4.256 0.024 RESID 87 (A): C 177.370 177.370 176.024 1.346 RESID 87 (A): CA 57.600 57.600 56.275 1.325 RESID 87 (A): CB 16.620 16.620 16.746 -0.126 RESID 87 (A): H 7.870 7.870 7.753 0.117 RESID 88 (P): HA 4.000 4.000 4.345 -0.345 RESID 88 (P): C 175.090 175.090 177.587 -2.497 RESID 88 (P): CA 65.410 65.410 64.979 0.431 RESID 88 (P): CB 32.130 32.130 31.077 1.053 RESID 89 (I): N 114.700 114.700 117.024 -2.324 RESID 89 (I): HA 3.310 3.310 3.821 -0.511 RESID 89 (I): C 177.850 177.850 176.714 1.136 RESID 89 (I): CA 66.320 66.320 63.622 2.698 RESID 89 (I): CB 38.790 38.790 38.081 0.709 RESID 89 (I): H 6.300 6.300 7.168 -0.868 RESID 90 (K): N 118.530 118.530 117.668 0.862 RESID 90 (K): HA 4.060 4.060 4.261 -0.201 RESID 90 (K): C 177.390 177.390 177.292 0.098 RESID 90 (K): CA 59.710 59.710 57.658 2.052 RESID 90 (K): CB 33.940 33.940 34.139 -0.199 RESID 90 (K): H 7.440 7.440 7.625 -0.185 RESID 91 (D): N 114.670 114.670 120.772 -6.102 RESID 91 (D): HA 4.530 4.530 4.926 -0.396 RESID 91 (D): C 174.350 174.350 175.905 -1.555 RESID 91 (D): CA 55.120 55.120 53.983 1.137 RESID 91 (D): CB 41.530 41.530 41.179 0.351 RESID 91 (D): H 7.700 7.700 8.600 -0.900 RESID 92 (A): N 111.350 111.350 123.390 -12.040 RESID 92 (A): HA 3.830 3.830 3.953 -0.123 RESID 92 (A): C 169.330 169.330 179.131 -9.801 RESID 92 (A): CA 57.220 57.220 55.473 1.747 RESID 92 (A): CB 20.700 20.700 18.446 2.254 RESID 92 (A): H 8.860 8.860 8.395 0.465 RESID 93 (E): N 117.860 117.860 116.787 1.073 RESID 93 (E): HA 3.860 3.860 3.934 -0.074 RESID 93 (E): C 177.970 177.970 178.693 -0.723 RESID 93 (E): CA 61.240 61.240 59.548 1.692 RESID 93 (E): CB 30.570 30.570 29.100 1.470 RESID 93 (E): H 8.520 8.520 8.792 -0.272 RESID 94 (K): N 119.790 119.790 120.110 -0.320 RESID 94 (K): HA 3.930 3.930 4.167 -0.237 RESID 94 (K): C 169.840 169.840 178.884 -9.044 RESID 94 (K): CA 60.600 60.600 58.466 2.134 RESID 94 (K): CB 33.550 33.550 32.172 1.378 RESID 94 (K): H 7.670 7.670 7.363 0.307 RESID 95 (V): N 118.850 118.850 120.486 -1.636 RESID 95 (V): HA 3.590 3.590 3.655 -0.065 RESID 95 (V): C 176.620 176.620 177.675 -1.055 RESID 95 (V): CA 67.220 67.220 66.013 1.207 RESID 95 (V): CB 32.880 32.880 31.813 1.067 RESID 95 (V): H 7.150 7.150 8.182 -1.032 RESID 96 (I): N 119.120 119.120 120.226 -1.106 RESID 96 (I): HA 3.380 3.380 3.477 -0.097 RESID 96 (I): C 177.750 177.750 177.712 0.038 RESID 96 (I): CA 67.190 67.190 65.802 1.388 RESID 96 (I): CB 38.440 38.440 37.515 0.925 RESID 96 (I): H 8.380 8.380 8.270 0.110 RESID 97 (N): N 117.000 117.000 117.918 -0.918 RESID 97 (N): HA 4.420 4.420 4.404 0.016 RESID 97 (N): C 178.380 178.380 177.724 0.656 RESID 97 (N): CA 57.430 57.430 56.585 0.845 RESID 97 (N): CB 39.030 39.030 38.503 0.527 RESID 97 (N): H 8.730 8.730 7.915 0.815 RESID 98 (A): N 123.790 123.790 122.386 1.404 RESID 98 (A): HA 4.100 4.100 4.139 -0.039 RESID 98 (A): C 169.600 169.600 179.110 -9.510 RESID 98 (A): CA 55.890 55.890 54.771 1.119 RESID 98 (A): CB 18.850 18.850 18.277 0.573 RESID 98 (A): H 7.950 7.950 8.170 -0.220 RESID 99 (A): N 122.120 122.120 121.339 0.781 RESID 99 (A): HA 3.930 3.930 3.997 -0.067 RESID 99 (A): C 178.700 178.700 179.908 -1.208 RESID 99 (A): CA 55.920 55.920 54.720 1.200 RESID 99 (A): CB 18.960 18.960 18.500 0.460 RESID 99 (A): H 7.930 7.930 7.628 0.302 RESID 100 (L): N 115.870 115.870 119.140 -3.270 RESID 100 (L): HA 3.900 3.900 4.101 -0.201 RESID 100 (L): C 169.150 169.150 178.792 -9.642 RESID 100 (L): CA 58.140 58.140 56.842 1.298 RESID 100 (L): CB 41.730 41.730 40.407 1.323 RESID 100 (L): H 8.220 8.220 7.886 0.334 RESID 101 (A): N 120.410 120.410 121.335 -0.925 RESID 101 (A): HA 4.100 4.100 4.144 -0.044 RESID 101 (A): C 169.730 169.730 179.389 -9.659 RESID 101 (A): CA 55.680 55.680 54.791 0.889 RESID 101 (A): CB 18.860 18.860 18.049 0.811 RESID 101 (A): H 7.970 7.970 7.658 0.312 RESID 102 (L): N 115.090 115.090 116.994 -1.904 RESID 102 (L): HA 4.120 4.120 4.088 0.032 RESID 102 (L): C 169.060 169.060 177.859 -8.799 RESID 102 (L): CA 57.870 57.870 57.436 0.434 RESID 102 (L): CB 43.730 43.730 42.134 1.596 RESID 102 (L): H 7.330 7.330 7.596 -0.266 RESID 103 (I): N 110.170 110.170 112.716 -2.546 RESID 103 (I): HA 4.430 4.430 4.312 0.118 RESID 103 (I): C 176.670 176.670 177.062 -0.392 RESID 103 (I): CA 62.520 62.520 62.207 0.313 RESID 103 (I): CB 40.020 40.020 39.593 0.427 RESID 103 (I): H 7.140 7.140 7.519 -0.379 RESID 104 (D): N 122.560 122.560 119.821 2.739 RESID 104 (D): HA 4.650 4.650 4.674 -0.024 RESID 104 (D): C 176.670 176.670 177.910 -1.240 RESID 104 (D): CA 56.220 56.220 56.173 0.047 RESID 104 (D): CB 42.080 42.080 42.065 0.015 RESID 104 (D): H 8.000 8.000 8.378 -0.378 RESID 105 (E): N 120.750 120.750 118.371 2.379 RESID 105 (E): HA 4.300 4.300 4.269 0.031 RESID 105 (E): C 175.470 175.470 176.374 -0.904 RESID 105 (E): CA 57.640 57.640 56.586 1.054 RESID 105 (E): CB 30.870 30.870 30.187 0.683 RESID 105 (E): H 8.030 8.030 7.877 0.153 N HA C CA CB H RESID 3 (R): -4.049 0.338 -0.140 -1.315 -2.033 0.286 RESID 4 (K): -4.041 -0.131 -0.588 1.529 1.409 0.788 RESID 5 (I): -0.507 -0.480 0.906 1.616 -0.322 -0.258 RESID 6 (I): -1.786 0.492 0.294 2.417 2.312 -0.131 RESID 7 (A): -5.779 0.714 -1.437 1.032 3.220 -0.180 RESID 8 (V): -4.773 0.722 0.183 0.715 3.632 0.452 RESID 9 (T): -2.806 0.233 -0.471 -0.301 2.070 -0.182 RESID 10 (A): -8.082 -0.707 -0.655 3.583 0.903 -0.939 RESID 11 (C): -0.739 0.314 0.790 -0.552 -0.604 0.095 RESID 12 (A): -15.222 -0.250 -8.937 2.546 1.127 2.037 RESID 13 (T): -5.136 0.092 -0.451 -1.711 0.917 0.562 RESID 14 (G): 1.769 ----- -0.579 2.467 ----- 0.022 RESID 15 (V): -5.683 0.439 -0.602 -0.590 1.711 -0.444 RESID 16 (A): 1.308 0.129 -8.932 1.645 1.225 0.278 RESID 17 (H): ----- 0.037 -0.651 1.776 2.174 ----- RESID 18 (T): -1.973 -0.398 0.603 0.137 0.744 -0.067 RESID 19 (Y): 1.426 -0.033 0.512 -0.150 0.410 0.102 RESID 20 (M): 0.085 0.163 -8.402 1.060 1.638 -0.085 RESID 21 (A): 0.764 -0.094 -0.402 1.466 1.524 -0.130 RESID 22 (A): -0.338 -0.004 -10.909 1.745 1.452 -0.097 RESID 23 (Q): -1.892 -0.081 -0.065 0.866 0.782 0.430 RESID 24 (A): -1.213 0.108 -7.922 0.830 1.183 -0.103 RESID 25 (L): -1.966 -0.180 -0.450 1.386 1.503 -0.575 RESID 26 (K): 0.208 -0.048 -9.197 1.760 1.224 0.076 RESID 27 (K): 0.501 -0.067 -9.548 1.715 1.655 0.350 RESID 28 (G): 18.992 ----- -1.285 1.069 ----- 0.398 RESID 29 (A): -2.835 -0.182 -9.939 2.131 0.493 0.221 RESID 30 (K): -0.983 0.082 -8.273 1.515 0.767 -0.540 RESID 31 (K): 2.324 -0.071 -0.316 1.529 0.943 0.330 RESID 32 (M): -1.180 -0.222 -1.630 1.712 4.404 -0.225 RESID 33 (G): 17.276 ----- 0.711 1.980 ----- -0.258 RESID 34 (N): -1.480 0.287 -0.779 1.066 1.904 0.414 RESID 35 (L): 1.827 -0.124 -0.749 1.233 1.322 0.486 RESID 36 (I): -2.863 0.483 -1.879 0.210 2.562 -0.078 RESID 37 (K): -3.278 -0.092 -0.330 3.504 4.306 -1.643 RESID 38 (V): 2.033 -0.267 -1.129 1.507 2.266 0.272 RESID 39 (E): -12.028 0.315 0.330 1.497 0.972 0.194 RESID 40 (T): -3.859 0.257 0.845 -0.831 1.863 -0.095 RESID 41 (Q): -6.613 -0.267 0.671 1.160 -3.672 -0.362 RESID 42 (G): 0.836 ----- 2.588 -0.577 ----- -0.276 RESID 43 (A): 0.651 -0.607 -7.275 3.799 -0.193 0.815 RESID 44 (T): 8.704 0.410 0.898 -0.641 1.936 -0.586 RESID 45 (G): 1.140 ----- 0.210 0.861 ----- -0.407 RESID 46 (I): -2.117 0.294 0.475 1.253 1.124 0.158 RESID 47 (E): -20.527 0.423 -2.403 -1.775 3.267 -0.033 RESID 48 (N): 2.687 -0.332 -1.476 0.757 -0.139 0.884 RESID 49 (E): -4.369 -0.257 2.501 0.881 3.508 -0.559 RESID 50 (L): -17.539 0.372 0.275 0.491 1.570 0.232 RESID 51 (T): -0.687 0.149 -0.636 0.021 2.752 1.125 RESID 52 (E): -2.535 -0.041 -0.105 0.791 1.313 0.014 RESID 53 (K): -0.204 0.016 -0.698 0.556 1.250 -0.486 RESID 54 (D): -1.063 -0.237 -9.639 0.696 2.903 -0.325 RESID 55 (V): -1.224 -0.378 -0.326 0.449 1.138 0.027 RESID 56 (N): 1.857 -0.218 0.373 2.086 0.571 0.120 RESID 57 (I): -3.991 -0.030 0.139 -0.395 1.301 -0.109 RESID 58 (G): 17.375 ----- -0.991 2.023 ----- -0.477 RESID 59 (E): -3.226 -0.010 -0.195 1.007 2.543 0.483 RESID 60 (V): 0.729 -0.244 -4.652 -0.390 1.927 0.271 RESID 61 (V): 3.091 0.054 -0.660 0.496 0.989 -0.512 RESID 62 (I): -0.094 0.151 0.785 0.631 1.839 -0.057 RESID 63 (F): -16.728 0.456 -0.518 -3.009 -1.243 0.283 RESID 64 (A): -16.032 -0.156 -0.775 0.675 0.034 0.123 RESID 65 (V): -7.136 0.520 0.935 -0.736 3.235 0.457 RESID 66 (D): -2.759 -0.022 -0.870 -2.567 0.328 -1.144 RESID 67 (T): -1.780 0.093 -0.570 -0.794 0.203 -0.342 RESID 68 (K): 0.700 -0.187 1.084 1.107 1.079 -0.730 RESID 69 (V): 5.848 -1.039 -0.504 2.978 -0.182 0.226 RESID 70 (R): -15.930 0.104 -0.620 -1.908 0.660 1.158 RESID 71 (N): 3.198 0.063 0.259 -0.368 -0.473 0.270 RESID 72 (K): -0.374 -0.627 -0.167 0.945 2.169 0.193 RESID 73 (E): 4.176 0.260 -1.156 1.389 -0.367 2.042 RESID 74 (R): -0.414 -0.374 -0.829 1.170 2.776 -0.727 RESID 75 (F): -5.366 -0.375 -2.472 -1.162 0.843 0.404 RESID 76 (D): 0.449 -0.144 -0.180 1.213 0.400 -0.789 RESID 77 (G): 5.406 ----- 0.045 1.237 ----- 0.557 RESID 78 (K): -1.188 -0.269 0.773 -1.025 -2.381 0.035 RESID 79 (V): 2.558 -0.541 -0.059 3.869 0.480 0.319 RESID 80 (V): 1.954 -0.469 0.921 1.772 0.872 -0.359 RESID 81 (L): -13.752 -0.302 -1.085 0.266 1.005 -0.251 RESID 82 (E): -17.323 0.508 0.180 0.375 0.997 -0.012 RESID 83 (V): -0.577 0.225 -1.215 0.383 1.069 0.319 RESID 84 (P): ----- 0.230 0.374 0.991 1.147 ----- RESID 85 (V): 0.197 -0.476 -2.483 2.340 1.408 -1.601 RESID 86 (S): 12.298 0.005 1.199 0.171 1.470 -0.726 RESID 87 (A): 1.102 0.024 1.346 1.325 -0.126 0.117 RESID 88 (P): ----- -0.345 -2.497 0.431 1.053 ----- RESID 89 (I): -2.324 -0.511 1.136 2.698 0.709 -0.868 RESID 90 (K): 0.862 -0.201 0.098 2.052 -0.199 -0.185 RESID 91 (D): -6.102 -0.396 -1.555 1.137 0.351 -0.900 RESID 92 (A): -12.040 -0.123 -9.801 1.747 2.254 0.465 RESID 93 (E): 1.073 -0.074 -0.723 1.692 1.470 -0.272 RESID 94 (K): -0.320 -0.237 -9.044 2.134 1.378 0.307 RESID 95 (V): -1.636 -0.065 -1.055 1.207 1.067 -1.032 RESID 96 (I): -1.106 -0.097 0.038 1.388 0.925 0.110 RESID 97 (N): -0.918 0.016 0.656 0.845 0.527 0.815 RESID 98 (A): 1.404 -0.039 -9.510 1.119 0.573 -0.220 RESID 99 (A): 0.781 -0.067 -1.208 1.200 0.460 0.302 RESID 100 (L): -3.270 -0.201 -9.642 1.298 1.323 0.334 RESID 101 (A): -0.925 -0.044 -9.659 0.889 0.811 0.312 RESID 102 (L): -1.904 0.032 -8.799 0.434 1.596 -0.266 RESID 103 (I): -2.546 0.118 -0.392 0.313 0.427 -0.379 RESID 104 (D): 2.739 -0.024 -1.240 0.047 0.015 -0.378 RESID 105 (E): 2.379 0.031 -0.904 1.054 0.683 0.153 DATA CS_STAT_INFO N RMS: 6.627 ppm Count: 101 Average Difference: 1.586 +/- 6.466 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 111 Average Difference: 0.040 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 3.850 ppm Count: 104 Average Difference: 1.747 +/- 3.447 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 104 Average Difference: -0.890 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.689 ppm Count: 97 Average Difference: -1.139 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 101 Average Difference: 0.005 +/- 0.583 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 121.328 -0.378 RESID 2 (K): HA 4.330 4.330 4.150 0.180 RESID 2 (K): C 176.040 176.040 176.013 0.027 RESID 2 (K): CA 57.850 57.850 57.234 0.616 RESID 2 (K): CB 33.480 33.480 31.073 2.407 RESID 2 (K): H 8.220 8.220 8.215 0.005 RESID 3 (R): N 120.340 120.340 123.313 -2.973 RESID 3 (R): HA 4.660 4.660 4.421 0.239 RESID 3 (R): C 175.960 175.960 174.274 1.686 RESID 3 (R): CA 53.810 53.810 54.573 -0.763 RESID 3 (R): CB 29.710 29.710 33.728 -4.018 RESID 3 (R): H 8.220 8.220 7.823 0.397 RESID 4 (K): N 121.540 121.540 125.528 -3.988 RESID 4 (K): HA 4.770 4.770 4.984 -0.214 RESID 4 (K): C 174.820 174.820 175.791 -0.971 RESID 4 (K): CA 57.230 57.230 55.840 1.390 RESID 4 (K): CB 33.800 33.800 32.358 1.442 RESID 4 (K): H 8.880 8.880 8.723 0.157 RESID 5 (I): N 125.030 125.030 125.076 -0.046 RESID 5 (I): HA 4.530 4.530 4.788 -0.258 RESID 5 (I): C 175.420 175.420 174.552 0.868 RESID 5 (I): CA 61.120 61.120 60.041 1.079 RESID 5 (I): CB 41.880 41.880 41.520 0.360 RESID 5 (I): H 8.760 8.760 8.867 -0.107 RESID 6 (I): N 119.270 119.270 122.137 -2.867 RESID 6 (I): HA 5.440 5.440 5.141 0.299 RESID 6 (I): C 173.880 173.880 173.888 -0.008 RESID 6 (I): CA 60.480 60.480 58.137 2.343 RESID 6 (I): CB 42.120 42.120 39.413 2.707 RESID 6 (I): H 8.110 8.110 8.177 -0.067 RESID 7 (A): N 122.330 122.330 128.882 -6.552 RESID 7 (A): HA 5.780 5.780 5.181 0.599 RESID 7 (A): C 173.950 173.950 175.362 -1.412 RESID 7 (A): CA 51.280 51.280 50.328 0.952 RESID 7 (A): CB 25.930 25.930 22.362 3.568 RESID 7 (A): H 8.790 8.790 8.980 -0.190 RESID 8 (V): N 119.860 119.860 124.928 -5.068 RESID 8 (V): HA 5.190 5.190 4.626 0.564 RESID 8 (V): C 175.590 175.590 175.245 0.345 RESID 8 (V): CA 61.340 61.340 60.441 0.899 RESID 8 (V): CB 36.650 36.650 33.997 2.653 RESID 8 (V): H 8.950 8.950 8.776 0.174 RESID 9 (T): N 116.320 116.320 118.135 -1.815 RESID 9 (T): HA 5.500 5.500 5.446 0.054 RESID 9 (T): C 172.920 172.920 173.373 -0.453 RESID 9 (T): CA 59.470 59.470 59.438 0.033 RESID 9 (T): CB 71.510 71.510 70.129 1.381 RESID 9 (T): H 8.860 8.860 9.194 -0.334 RESID 10 (A): N 121.780 121.780 129.756 -7.976 RESID 10 (A): HA 4.800 4.800 5.569 -0.769 RESID 10 (A): C 174.680 174.680 175.167 -0.487 RESID 10 (A): CA 54.300 54.300 50.990 3.310 RESID 10 (A): CB 22.940 22.940 22.111 0.829 RESID 10 (A): H 7.710 7.710 8.785 -1.075 RESID 11 (C): N 121.780 121.780 123.038 -1.258 RESID 11 (C): HA 5.160 5.160 5.089 0.071 RESID 11 (C): C 174.700 174.700 173.359 1.341 RESID 11 (C): CA 57.150 57.150 57.636 -0.486 RESID 11 (C): CB 30.830 30.830 30.746 0.084 RESID 11 (C): H 8.140 8.140 8.101 0.039 RESID 12 (A): N 113.900 113.900 130.630 -16.730 RESID 12 (A): HA 4.220 4.220 4.667 -0.447 RESID 12 (A): C 168.950 168.950 177.974 -9.024 RESID 12 (A): CA 55.270 55.270 53.273 1.997 RESID 12 (A): CB 20.320 20.320 19.730 0.590 RESID 12 (A): H 10.630 10.630 8.859 1.771 RESID 13 (T): N 109.490 109.490 112.447 -2.957 RESID 13 (T): HA 4.390 4.390 4.175 0.215 RESID 13 (T): C 174.870 174.870 176.278 -1.408 RESID 13 (T): CA 62.910 62.910 64.067 -1.157 RESID 13 (T): CB 70.640 70.640 69.425 1.215 RESID 13 (T): H 8.180 8.180 7.951 0.229 RESID 14 (G): N 111.450 111.450 111.519 -0.069 RESID 14 (G): C 173.680 173.680 174.615 -0.935 RESID 14 (G): CA 47.050 47.050 44.468 2.582 RESID 14 (G): H 7.880 7.880 7.624 0.256 RESID 15 (V): N 119.530 119.530 120.801 -1.271 RESID 15 (V): HA 4.110 4.110 3.860 0.250 RESID 15 (V): C 176.860 176.860 177.179 -0.319 RESID 15 (V): CA 64.740 64.740 64.828 -0.088 RESID 15 (V): CB 33.690 33.690 31.776 1.914 RESID 15 (V): H 8.250 8.250 8.170 0.080 RESID 16 (A): N 123.230 123.230 121.652 1.578 RESID 16 (A): HA 4.230 4.230 4.167 0.063 RESID 16 (A): C 170.610 170.610 179.312 -8.702 RESID 16 (A): CA 56.280 56.280 54.651 1.629 RESID 16 (A): CB 19.320 19.320 18.380 0.940 RESID 16 (A): H 8.430 8.430 8.335 0.095 RESID 17 (H): HA 4.380 4.380 4.328 0.052 RESID 17 (H): C 177.260 177.260 177.810 -0.550 RESID 17 (H): CA 60.060 60.060 59.462 0.598 RESID 17 (H): CB 31.990 31.990 29.970 2.020 RESID 18 (T): N 115.830 115.830 117.956 -2.126 RESID 18 (T): HA 3.540 3.540 3.889 -0.349 RESID 18 (T): C 176.690 176.690 176.282 0.408 RESID 18 (T): CA 67.700 67.700 67.497 0.203 RESID 18 (T): CB 69.550 69.550 68.693 0.857 RESID 18 (T): H 7.590 7.590 7.588 0.002 RESID 19 (Y): N 121.050 121.050 119.290 1.760 RESID 19 (Y): HA 4.340 4.340 4.398 -0.058 RESID 19 (Y): C 178.420 178.420 178.028 0.392 RESID 19 (Y): CA 61.220 61.220 60.429 0.791 RESID 19 (Y): CB 38.400 38.400 37.373 1.027 RESID 19 (Y): H 7.710 7.710 7.648 0.062 RESID 20 (M): N 120.220 120.220 120.224 -0.004 RESID 20 (M): HA 4.160 4.160 4.092 0.068 RESID 20 (M): C 169.550 169.550 177.843 -8.293 RESID 20 (M): CA 60.050 60.050 57.408 2.642 RESID 20 (M): CB 34.410 34.410 32.166 2.244 RESID 20 (M): H 8.470 8.470 7.733 0.737 RESID 21 (A): N 122.280 122.280 121.032 1.248 RESID 21 (A): HA 3.870 3.870 3.995 -0.125 RESID 21 (A): C 178.630 178.630 179.334 -0.704 RESID 21 (A): CA 56.760 56.760 54.958 1.802 RESID 21 (A): CB 19.690 19.690 18.028 1.662 RESID 21 (A): H 8.490 8.490 8.019 0.471 RESID 22 (A): N 120.240 120.240 121.367 -1.127 RESID 22 (A): HA 3.900 3.900 3.850 0.050 RESID 22 (A): C 169.200 169.200 179.781 -10.581 RESID 22 (A): CA 56.880 56.880 55.316 1.564 RESID 22 (A): CB 19.560 19.560 18.379 1.181 RESID 22 (A): H 7.660 7.660 8.250 -0.590 RESID 23 (Q): N 116.680 116.680 118.032 -1.352 RESID 23 (Q): HA 3.940 3.940 4.050 -0.110 RESID 23 (Q): C 178.500 178.500 178.487 0.013 RESID 23 (Q): CA 59.550 59.550 58.422 1.128 RESID 23 (Q): CB 29.660 29.660 28.889 0.771 RESID 23 (Q): H 8.430 8.430 7.741 0.689 RESID 24 (A): N 121.760 121.760 123.640 -1.880 RESID 24 (A): HA 4.140 4.140 4.000 0.140 RESID 24 (A): C 171.490 171.490 179.346 -7.856 RESID 24 (A): CA 56.060 56.060 55.339 0.721 RESID 24 (A): CB 19.760 19.760 18.381 1.379 RESID 24 (A): H 8.130 8.130 8.539 -0.409 RESID 25 (L): N 118.730 118.730 118.356 0.374 RESID 25 (L): HA 3.850 3.850 3.826 0.024 RESID 25 (L): C 177.990 177.990 179.385 -1.395 RESID 25 (L): CA 59.280 59.280 57.826 1.454 RESID 25 (L): CB 43.190 43.190 41.600 1.590 RESID 25 (L): H 8.030 8.030 8.493 -0.463 RESID 26 (K): N 118.850 118.850 118.622 0.228 RESID 26 (K): HA 3.840 3.840 3.940 -0.100 RESID 26 (K): C 169.460 169.460 179.194 -9.734 RESID 26 (K): CA 61.420 61.420 59.667 1.753 RESID 26 (K): CB 33.440 33.440 32.257 1.183 RESID 26 (K): H 8.000 8.000 7.640 0.360 RESID 27 (K): N 120.350 120.350 119.322 1.028 RESID 27 (K): HA 3.990 3.990 4.086 -0.096 RESID 27 (K): C 169.670 169.670 179.413 -9.743 RESID 27 (K): CA 60.700 60.700 59.185 1.515 RESID 27 (K): CB 33.620 33.620 32.350 1.270 RESID 27 (K): H 8.350 8.350 8.201 0.149 RESID 28 (G): N 125.170 125.170 106.694 18.476 RESID 28 (G): C 174.520 174.520 175.584 -1.064 RESID 28 (G): CA 47.870 47.870 46.791 1.079 RESID 28 (G): H 8.410 8.410 8.448 -0.038 RESID 29 (A): N 122.370 122.370 124.806 -2.436 RESID 29 (A): HA 3.820 3.820 3.884 -0.064 RESID 29 (A): C 169.050 169.050 179.305 -10.255 RESID 29 (A): CA 56.840 56.840 55.143 1.697 RESID 29 (A): CB 18.800 18.800 18.390 0.410 RESID 29 (A): H 8.280 8.280 7.759 0.521 RESID 30 (K): N 117.490 117.490 117.013 0.477 RESID 30 (K): HA 4.130 4.130 4.082 0.048 RESID 30 (K): C 170.330 170.330 179.064 -8.734 RESID 30 (K): CA 60.420 60.420 58.773 1.647 RESID 30 (K): CB 33.230 33.230 32.158 1.072 RESID 30 (K): H 7.720 7.720 7.747 -0.027 RESID 31 (K): N 121.050 121.050 119.671 1.379 RESID 31 (K): HA 4.020 4.020 4.103 -0.083 RESID 31 (K): C 178.160 178.160 177.959 0.201 RESID 31 (K): CA 60.360 60.360 58.831 1.529 RESID 31 (K): CB 33.380 33.380 32.550 0.830 RESID 31 (K): H 7.930 7.930 7.300 0.630 RESID 32 (M): N 114.620 114.620 114.683 -0.063 RESID 32 (M): HA 4.240 4.240 4.577 -0.337 RESID 32 (M): C 175.810 175.810 176.947 -1.137 RESID 32 (M): CA 57.400 57.400 54.740 2.660 RESID 32 (M): CB 37.710 37.710 33.388 4.322 RESID 32 (M): H 7.420 7.420 7.772 -0.352 RESID 33 (G): N 124.900 124.900 108.704 16.196 RESID 33 (G): C 174.340 174.340 173.318 1.022 RESID 33 (G): CA 46.830 46.830 45.534 1.296 RESID 33 (G): H 7.860 7.860 8.346 -0.486 RESID 34 (N): N 116.070 116.070 116.400 -0.330 RESID 34 (N): HA 5.210 5.210 5.366 -0.156 RESID 34 (N): C 173.080 173.080 174.398 -1.318 RESID 34 (N): CA 52.770 52.770 51.005 1.766 RESID 34 (N): CB 42.880 42.880 41.408 1.472 RESID 34 (N): H 8.160 8.160 7.985 0.175 RESID 35 (L): N 121.450 121.450 119.989 1.461 RESID 35 (L): HA 4.620 4.620 4.720 -0.100 RESID 35 (L): C 174.930 174.930 175.036 -0.106 RESID 35 (L): CA 55.150 55.150 53.883 1.266 RESID 35 (L): CB 44.760 44.760 43.048 1.712 RESID 35 (L): H 8.770 8.770 8.481 0.289 RESID 36 (I): N 119.690 119.690 124.875 -5.185 RESID 36 (I): HA 5.660 5.660 5.093 0.567 RESID 36 (I): C 172.620 172.620 175.264 -2.644 RESID 36 (I): CA 59.410 59.410 59.241 0.169 RESID 36 (I): CB 44.340 44.340 40.923 3.417 RESID 36 (I): H 8.390 8.390 8.582 -0.192 RESID 37 (K): N 126.230 126.230 128.909 -2.679 RESID 37 (K): HA 4.590 4.590 4.665 -0.075 RESID 37 (K): C 174.340 174.340 174.768 -0.428 RESID 37 (K): CA 57.050 57.050 53.821 3.229 RESID 37 (K): CB 36.860 36.860 32.708 4.152 RESID 37 (K): H 7.210 7.210 8.924 -1.714 RESID 38 (V): N 124.270 124.270 125.557 -1.287 RESID 38 (V): HA 4.920 4.920 5.047 -0.127 RESID 38 (V): C 174.660 174.660 176.236 -1.576 RESID 38 (V): CA 61.420 61.420 60.641 0.779 RESID 38 (V): CB 35.020 35.020 32.152 2.868 RESID 38 (V): H 8.760 8.760 8.645 0.115 RESID 39 (E): N 114.800 114.800 128.072 -13.272 RESID 39 (E): HA 5.020 5.020 4.846 0.174 RESID 39 (E): C 175.680 175.680 175.348 0.332 RESID 39 (E): CA 55.680 55.680 54.551 1.129 RESID 39 (E): CB 33.940 33.940 33.090 0.850 RESID 39 (E): H 9.210 9.210 9.155 0.055 RESID 40 (T): N 115.120 115.120 121.675 -6.555 RESID 40 (T): HA 5.180 5.180 5.399 -0.219 RESID 40 (T): C 174.200 174.200 173.218 0.982 RESID 40 (T): CA 59.710 59.710 61.352 -1.642 RESID 40 (T): CB 71.270 71.270 70.827 0.443 RESID 40 (T): H 8.500 8.500 8.495 0.005 RESID 41 (Q): N 119.850 119.850 126.199 -6.349 RESID 41 (Q): HA 4.990 4.990 5.512 -0.522 RESID 41 (Q): C 175.110 175.110 175.983 -0.873 RESID 41 (Q): CA 54.980 54.980 53.859 1.121 RESID 41 (Q): CB 29.780 29.780 33.350 -3.570 RESID 41 (Q): H 8.470 8.470 8.957 -0.487 RESID 42 (G): N 109.530 109.530 109.906 -0.376 RESID 42 (G): C 174.750 174.750 173.778 0.972 RESID 42 (G): CA 45.630 45.630 46.273 -0.643 RESID 42 (G): H 7.890 7.890 8.816 -0.926 RESID 43 (A): N 123.850 123.850 119.577 4.273 RESID 43 (A): HA 4.170 4.170 4.693 -0.523 RESID 43 (A): C 169.490 169.490 177.527 -8.037 RESID 43 (A): CA 56.170 56.170 53.576 2.594 RESID 43 (A): CB 19.910 19.910 19.265 0.645 RESID 43 (A): H 8.730 8.730 8.418 0.312 RESID 44 (T): N 122.380 122.380 113.359 9.021 RESID 44 (T): HA 4.390 4.390 4.410 -0.020 RESID 44 (T): C 174.260 174.260 175.135 -0.875 RESID 44 (T): CA 62.190 62.190 62.059 0.131 RESID 44 (T): CB 70.080 70.080 69.722 0.358 RESID 44 (T): H 7.950 7.950 8.018 -0.068 RESID 45 (G): N 109.360 109.360 112.052 -2.692 RESID 45 (G): C 172.380 172.380 172.830 -0.450 RESID 45 (G): CA 45.510 45.510 44.573 0.937 RESID 45 (G): H 7.560 7.560 7.885 -0.325 RESID 46 (I): N 122.050 122.050 124.895 -2.845 RESID 46 (I): HA 4.780 4.780 4.699 0.081 RESID 46 (I): C 176.010 176.010 175.841 0.169 RESID 46 (I): CA 61.950 61.950 60.620 1.331 RESID 46 (I): CB 40.810 40.810 39.658 1.152 RESID 46 (I): H 8.480 8.480 8.542 -0.062 RESID 47 (E): N 109.160 109.160 127.729 -18.569 RESID 47 (E): HA 4.660 4.660 4.281 0.379 RESID 47 (E): C 174.750 174.750 176.324 -1.574 RESID 47 (E): CA 55.940 55.940 57.646 -1.706 RESID 47 (E): CB 33.640 33.640 31.066 2.574 RESID 47 (E): H 9.000 9.000 9.179 -0.179 RESID 48 (N): N 120.510 120.510 118.044 2.466 RESID 48 (N): HA 4.230 4.230 4.892 -0.662 RESID 48 (N): C 173.090 173.090 173.289 -0.199 RESID 48 (N): CA 54.770 54.770 53.211 1.560 RESID 48 (N): CB 38.800 38.800 40.020 -1.220 RESID 48 (N): H 8.930 8.930 7.796 1.134 RESID 49 (E): N 114.160 114.160 123.011 -8.851 RESID 49 (E): HA 3.890 3.890 4.548 -0.658 RESID 49 (E): C 177.780 177.780 175.915 1.865 RESID 49 (E): CA 57.870 57.870 56.347 1.523 RESID 49 (E): CB 31.900 31.900 29.933 1.967 RESID 49 (E): H 7.690 7.690 8.397 -0.707 RESID 50 (L): N 109.440 109.440 128.161 -18.721 RESID 50 (L): HA 4.680 4.680 4.446 0.234 RESID 50 (L): C 177.490 177.490 177.262 0.228 RESID 50 (L): CA 55.520 55.520 54.509 1.011 RESID 50 (L): CB 43.440 43.440 42.660 0.780 RESID 50 (L): H 9.560 9.560 9.361 0.199 RESID 51 (T): N 117.490 117.490 112.438 5.052 RESID 51 (T): HA 4.420 4.420 4.477 -0.057 RESID 51 (T): C 175.010 175.010 175.601 -0.591 RESID 51 (T): CA 61.230 61.230 59.978 1.252 RESID 51 (T): CB 72.860 72.860 71.471 1.389 RESID 51 (T): H 9.380 9.380 8.117 1.263 RESID 52 (E): N 120.490 120.490 122.952 -2.462 RESID 52 (E): HA 3.860 3.860 3.775 0.085 RESID 52 (E): C 178.660 178.660 178.290 0.370 RESID 52 (E): CA 61.130 61.130 60.268 0.862 RESID 52 (E): CB 30.280 30.280 29.308 0.972 RESID 52 (E): H 8.910 8.910 9.015 -0.105 RESID 53 (K): N 118.660 118.660 115.819 2.841 RESID 53 (K): HA 4.020 4.020 4.051 -0.031 RESID 53 (K): C 178.190 178.190 178.735 -0.545 RESID 53 (K): CA 60.390 60.390 59.068 1.322 RESID 53 (K): CB 33.210 33.210 31.770 1.440 RESID 53 (K): H 7.890 7.890 8.217 -0.327 RESID 54 (D): N 118.400 118.400 121.318 -2.918 RESID 54 (D): HA 4.200 4.200 4.436 -0.236 RESID 54 (D): C 169.070 169.070 178.697 -9.627 RESID 54 (D): CA 58.300 58.300 57.606 0.694 RESID 54 (D): CB 43.110 43.110 40.907 2.203 RESID 54 (D): H 7.440 7.440 7.688 -0.248 RESID 55 (V): N 118.420 118.420 118.154 0.266 RESID 55 (V): HA 3.520 3.520 3.868 -0.348 RESID 55 (V): C 176.980 176.980 177.082 -0.102 RESID 55 (V): CA 66.950 66.950 65.216 1.734 RESID 55 (V): CB 32.360 32.360 31.037 1.323 RESID 55 (V): H 8.150 8.150 7.941 0.209 RESID 56 (N): N 117.100 117.100 116.621 0.479 RESID 56 (N): HA 4.410 4.410 4.579 -0.169 RESID 56 (N): C 177.330 177.330 177.060 0.270 RESID 56 (N): CA 57.170 57.170 55.664 1.506 RESID 56 (N): CB 39.930 39.930 39.378 0.552 RESID 56 (N): H 8.000 8.000 7.847 0.153 RESID 57 (I): N 115.580 115.580 117.035 -1.455 RESID 57 (I): HA 3.950 3.950 4.055 -0.105 RESID 57 (I): C 176.980 176.980 177.042 -0.062 RESID 57 (I): CA 63.240 63.240 62.066 1.174 RESID 57 (I): CB 39.890 39.890 37.410 2.481 RESID 57 (I): H 7.600 7.600 7.767 -0.167 RESID 58 (G): N 124.080 124.080 107.717 16.363 RESID 58 (G): C 173.190 173.190 174.200 -1.010 RESID 58 (G): CA 47.110 47.110 44.778 2.332 RESID 58 (G): H 7.630 7.630 7.738 -0.108 RESID 59 (E): N 123.240 123.240 122.091 1.149 RESID 59 (E): HA 4.240 4.240 4.374 -0.134 RESID 59 (E): C 176.750 176.750 176.616 0.134 RESID 59 (E): CA 59.830 59.830 58.108 1.722 RESID 59 (E): CB 33.100 33.100 31.044 2.056 RESID 59 (E): H 9.350 9.350 8.228 1.122 RESID 60 (V): N 114.370 114.370 110.625 3.745 RESID 60 (V): HA 4.410 4.410 5.036 -0.626 RESID 60 (V): C 170.270 170.270 174.254 -3.984 RESID 60 (V): CA 60.710 60.710 59.900 0.810 RESID 60 (V): CB 35.150 35.150 34.846 0.304 RESID 60 (V): H 7.640 7.640 7.313 0.327 RESID 61 (V): N 125.780 125.780 121.840 3.940 RESID 61 (V): HA 4.970 4.970 5.157 -0.187 RESID 61 (V): C 174.450 174.450 175.122 -0.672 RESID 61 (V): CA 60.260 60.260 59.478 0.782 RESID 61 (V): CB 34.710 34.710 34.515 0.195 RESID 61 (V): H 8.290 8.290 8.845 -0.555 RESID 62 (I): N 124.740 124.740 125.703 -0.963 RESID 62 (I): HA 4.820 4.820 4.719 0.101 RESID 62 (I): C 175.020 175.020 174.154 0.866 RESID 62 (I): CA 60.490 60.490 58.621 1.869 RESID 62 (I): CB 42.560 42.560 39.715 2.845 RESID 62 (I): H 8.580 8.580 8.766 -0.186 RESID 63 (F): N 109.510 109.510 126.635 -17.125 RESID 63 (F): HA 5.490 5.490 4.950 0.540 RESID 63 (F): C 173.600 173.600 173.937 -0.337 RESID 63 (F): CA 53.020 53.020 56.043 -3.023 RESID 63 (F): CB 40.150 40.150 40.998 -0.848 RESID 63 (F): H 9.320 9.320 8.912 0.408 RESID 64 (A): N 112.790 112.790 129.193 -16.403 RESID 64 (A): HA 5.430 5.430 5.538 -0.108 RESID 64 (A): C 175.040 175.040 175.709 -0.669 RESID 64 (A): CA 50.740 50.740 50.036 0.704 RESID 64 (A): CB 19.690 19.690 19.592 0.098 RESID 64 (A): H 8.840 8.840 8.979 -0.139 RESID 65 (V): N 110.260 110.260 118.861 -8.601 RESID 65 (V): HA 5.690 5.690 5.164 0.526 RESID 65 (V): C 175.380 175.380 174.094 1.286 RESID 65 (V): CA 59.060 59.060 60.062 -1.002 RESID 65 (V): CB 38.800 38.800 35.917 2.883 RESID 65 (V): H 8.080 8.080 7.567 0.513 RESID 66 (D): N 119.250 119.250 121.879 -2.629 RESID 66 (D): HA 4.870 4.870 4.901 -0.031 RESID 66 (D): C 175.600 175.600 176.264 -0.664 RESID 66 (D): CA 53.780 53.780 54.408 -0.628 RESID 66 (D): CB 42.910 42.910 43.653 -0.743 RESID 66 (D): H 7.760 7.760 9.037 -1.277 RESID 67 (T): N 112.330 112.330 113.089 -0.759 RESID 67 (T): HA 4.510 4.510 4.524 -0.014 RESID 67 (T): C 172.370 172.370 173.295 -0.925 RESID 67 (T): CA 59.650 59.650 60.072 -0.422 RESID 67 (T): CB 70.230 70.230 71.204 -0.974 RESID 67 (T): H 7.070 7.070 7.708 -0.638 RESID 68 (K): N 121.380 121.380 120.839 0.541 RESID 68 (K): HA 4.080 4.080 4.409 -0.329 RESID 68 (K): C 176.250 176.250 175.379 0.871 RESID 68 (K): CA 57.470 57.470 56.028 1.442 RESID 68 (K): CB 34.020 34.020 33.530 0.490 RESID 68 (K): H 7.540 7.540 8.405 -0.865 RESID 69 (V): N 125.310 125.310 124.137 1.173 RESID 69 (V): HA 3.320 3.320 4.469 -1.149 RESID 69 (V): C 175.890 175.890 175.973 -0.083 RESID 69 (V): CA 64.110 64.110 60.234 3.876 RESID 69 (V): CB 33.810 33.810 34.900 -1.090 RESID 69 (V): H 8.320 8.320 8.221 0.099 RESID 70 (R): N 111.240 111.240 129.323 -18.083 RESID 70 (R): HA 4.160 4.160 4.356 -0.196 RESID 70 (R): C 177.030 177.030 177.564 -0.534 RESID 70 (R): CA 57.630 57.630 58.390 -0.760 RESID 70 (R): CB 31.440 31.440 30.574 0.866 RESID 70 (R): H 9.580 9.580 9.430 0.150 RESID 71 (N): N 120.660 120.660 118.252 2.408 RESID 71 (N): HA 4.670 4.670 4.761 -0.091 RESID 71 (N): C 177.530 177.530 176.378 1.152 RESID 71 (N): CA 54.770 54.770 54.193 0.577 RESID 71 (N): CB 37.130 37.130 38.407 -1.277 RESID 71 (N): H 9.170 9.170 8.191 0.979 RESID 72 (K): N 120.730 120.730 121.760 -1.030 RESID 72 (K): HA 4.010 4.010 4.625 -0.615 RESID 72 (K): C 177.790 177.790 177.876 -0.086 RESID 72 (K): CA 59.910 59.910 59.816 0.094 RESID 72 (K): CB 33.260 33.260 32.410 0.850 RESID 72 (K): H 8.400 8.400 7.674 0.726 RESID 73 (E): N 122.670 122.670 118.079 4.591 RESID 73 (E): HA 4.160 4.160 3.975 0.185 RESID 73 (E): C 177.620 177.620 179.177 -1.557 RESID 73 (E): CA 60.380 60.380 59.064 1.316 RESID 73 (E): CB 28.660 28.660 29.330 -0.670 RESID 73 (E): H 9.960 9.960 7.811 2.149 RESID 74 (R): N 117.370 117.370 118.061 -0.691 RESID 74 (R): HA 3.770 3.770 3.941 -0.171 RESID 74 (R): C 177.380 177.380 178.032 -0.652 RESID 74 (R): CA 59.010 59.010 59.272 -0.262 RESID 74 (R): CB 32.720 32.720 29.951 2.769 RESID 74 (R): H 6.830 6.830 8.040 -1.210 RESID 75 (F): N 112.920 112.920 113.509 -0.589 RESID 75 (F): HA 4.280 4.280 4.527 -0.247 RESID 75 (F): C 174.870 174.870 177.467 -2.597 RESID 75 (F): CA 57.370 57.370 58.691 -1.321 RESID 75 (F): CB 39.380 39.380 38.142 1.238 RESID 75 (F): H 7.670 7.670 7.365 0.305 RESID 76 (D): N 121.780 121.780 122.297 -0.517 RESID 76 (D): HA 4.380 4.380 4.507 -0.127 RESID 76 (D): C 177.380 177.380 177.243 0.137 RESID 76 (D): CA 57.700 57.700 57.019 0.681 RESID 76 (D): CB 41.270 41.270 40.780 0.490 RESID 76 (D): H 7.210 7.210 7.666 -0.456 RESID 77 (G): N 111.910 111.910 107.276 4.634 RESID 77 (G): C 174.310 174.310 174.221 0.089 RESID 77 (G): CA 46.290 46.290 45.039 1.251 RESID 77 (G): H 8.920 8.920 8.304 0.616 RESID 78 (K): N 117.910 117.910 119.954 -2.044 RESID 78 (K): HA 4.540 4.540 4.649 -0.109 RESID 78 (K): C 175.910 175.910 175.794 0.116 RESID 78 (K): CA 53.410 53.410 54.667 -1.257 RESID 78 (K): CB 32.780 32.780 34.933 -2.153 RESID 78 (K): H 7.700 7.700 7.378 0.322 RESID 79 (V): N 124.500 124.500 121.004 3.496 RESID 79 (V): HA 3.850 3.850 4.252 -0.402 RESID 79 (V): C 174.140 174.140 174.818 -0.678 RESID 79 (V): CA 64.810 64.810 62.121 2.689 RESID 79 (V): CB 32.390 32.390 31.777 0.613 RESID 79 (V): H 8.890 8.890 8.758 0.132 RESID 80 (V): N 125.810 125.810 123.900 1.910 RESID 80 (V): HA 4.690 4.690 5.127 -0.437 RESID 80 (V): C 175.270 175.270 174.516 0.754 RESID 80 (V): CA 60.670 60.670 59.599 1.071 RESID 80 (V): CB 35.970 35.970 35.632 0.338 RESID 80 (V): H 7.860 7.860 8.316 -0.456 RESID 81 (L): N 110.550 110.550 125.431 -14.881 RESID 81 (L): HA 4.490 4.490 4.796 -0.306 RESID 81 (L): C 173.930 173.930 175.145 -1.215 RESID 81 (L): CA 54.410 54.410 53.939 0.471 RESID 81 (L): CB 45.100 45.100 43.155 1.945 RESID 81 (L): H 8.790 8.790 9.201 -0.411 RESID 82 (E): N 111.070 111.070 128.345 -17.275 RESID 82 (E): HA 5.460 5.460 5.052 0.408 RESID 82 (E): C 175.440 175.440 175.315 0.125 RESID 82 (E): CA 56.010 56.010 55.586 0.424 RESID 82 (E): CB 32.100 32.100 31.256 0.844 RESID 82 (E): H 8.750 8.750 8.798 -0.048 RESID 83 (V): N 119.980 119.980 120.476 -0.496 RESID 83 (V): HA 4.950 4.950 4.731 0.218 RESID 83 (V): C 172.120 172.120 173.290 -1.170 RESID 83 (V): CA 58.760 58.760 58.413 0.347 RESID 83 (V): CB 34.570 34.570 33.412 1.158 RESID 83 (V): H 9.390 9.390 9.133 0.257 RESID 84 (P): HA 4.740 4.740 4.475 0.265 RESID 84 (P): C 178.300 178.300 177.996 0.304 RESID 84 (P): CA 63.330 63.330 62.679 0.651 RESID 84 (P): CB 33.430 33.430 32.174 1.256 RESID 85 (V): N 122.390 122.390 121.933 0.457 RESID 85 (V): HA 3.320 3.320 3.777 -0.457 RESID 85 (V): C 174.190 174.190 176.393 -2.203 RESID 85 (V): CA 66.540 66.540 64.459 2.081 RESID 85 (V): CB 32.970 32.970 31.924 1.046 RESID 85 (V): H 7.240 7.240 8.671 -1.431 RESID 86 (S): N 125.590 125.590 114.086 11.504 RESID 86 (S): HA 4.020 4.020 4.357 -0.337 RESID 86 (S): C 176.940 176.940 175.813 1.127 RESID 86 (S): CA 60.200 60.200 61.019 -0.819 RESID 86 (S): CB 64.060 64.060 63.173 0.887 RESID 86 (S): H 7.600 7.600 8.104 -0.504 RESID 87 (A): N 125.200 125.200 125.288 -0.088 RESID 87 (A): HA 4.280 4.280 4.213 0.067 RESID 87 (A): C 177.370 177.370 175.903 1.467 RESID 87 (A): CA 57.600 57.600 56.352 1.248 RESID 87 (A): CB 16.620 16.620 16.430 0.190 RESID 87 (A): H 7.870 7.870 7.715 0.155 RESID 88 (P): HA 4.000 4.000 4.363 -0.363 RESID 88 (P): C 175.090 175.090 176.726 -1.636 RESID 88 (P): CA 65.410 65.410 64.104 1.306 RESID 88 (P): CB 32.130 32.130 31.010 1.120 RESID 89 (I): N 114.700 114.700 117.834 -3.134 RESID 89 (I): HA 3.310 3.310 3.804 -0.494 RESID 89 (I): C 177.850 177.850 177.498 0.352 RESID 89 (I): CA 66.320 66.320 64.205 2.115 RESID 89 (I): CB 38.790 38.790 38.002 0.788 RESID 89 (I): H 6.300 6.300 7.430 -1.130 RESID 90 (K): N 118.530 118.530 117.510 1.020 RESID 90 (K): HA 4.060 4.060 4.370 -0.310 RESID 90 (K): C 177.390 177.390 177.313 0.077 RESID 90 (K): CA 59.710 59.710 57.753 1.957 RESID 90 (K): CB 33.940 33.940 33.627 0.313 RESID 90 (K): H 7.440 7.440 7.634 -0.194 RESID 91 (D): N 114.670 114.670 120.657 -5.987 RESID 91 (D): HA 4.530 4.530 4.897 -0.367 RESID 91 (D): C 174.350 174.350 176.011 -1.661 RESID 91 (D): CA 55.120 55.120 53.966 1.154 RESID 91 (D): CB 41.530 41.530 40.986 0.544 RESID 91 (D): H 7.700 7.700 7.719 -0.019 RESID 92 (A): N 111.350 111.350 122.958 -11.608 RESID 92 (A): HA 3.830 3.830 3.997 -0.167 RESID 92 (A): C 169.330 169.330 179.213 -9.883 RESID 92 (A): CA 57.220 57.220 55.489 1.731 RESID 92 (A): CB 20.700 20.700 18.856 1.844 RESID 92 (A): H 8.860 8.860 7.648 1.212 RESID 93 (E): N 117.860 117.860 118.321 -0.461 RESID 93 (E): HA 3.860 3.860 3.991 -0.131 RESID 93 (E): C 177.970 177.970 178.675 -0.705 RESID 93 (E): CA 61.240 61.240 59.986 1.254 RESID 93 (E): CB 30.570 30.570 28.759 1.811 RESID 93 (E): H 8.520 8.520 8.870 -0.350 RESID 94 (K): N 119.790 119.790 118.547 1.243 RESID 94 (K): HA 3.930 3.930 4.067 -0.137 RESID 94 (K): C 169.840 169.840 178.390 -8.550 RESID 94 (K): CA 60.600 60.600 58.771 1.829 RESID 94 (K): CB 33.550 33.550 31.627 1.923 RESID 94 (K): H 7.670 7.670 7.723 -0.053 RESID 95 (V): N 118.850 118.850 121.285 -2.435 RESID 95 (V): HA 3.590 3.590 3.774 -0.184 RESID 95 (V): C 176.620 176.620 177.849 -1.229 RESID 95 (V): CA 67.220 67.220 65.559 1.661 RESID 95 (V): CB 32.880 32.880 31.427 1.453 RESID 95 (V): H 7.150 7.150 8.379 -1.229 RESID 96 (I): N 119.120 119.120 120.509 -1.389 RESID 96 (I): HA 3.380 3.380 3.525 -0.145 RESID 96 (I): C 177.750 177.750 177.768 -0.018 RESID 96 (I): CA 67.190 67.190 65.778 1.412 RESID 96 (I): CB 38.440 38.440 37.358 1.082 RESID 96 (I): H 8.380 8.380 7.948 0.432 RESID 97 (N): N 117.000 117.000 118.421 -1.421 RESID 97 (N): HA 4.420 4.420 4.403 0.017 RESID 97 (N): C 178.380 178.380 177.702 0.678 RESID 97 (N): CA 57.430 57.430 56.752 0.678 RESID 97 (N): CB 39.030 39.030 38.425 0.605 RESID 97 (N): H 8.730 8.730 7.934 0.796 RESID 98 (A): N 123.790 123.790 122.480 1.310 RESID 98 (A): HA 4.100 4.100 4.004 0.096 RESID 98 (A): C 169.600 169.600 178.730 -9.130 RESID 98 (A): CA 55.890 55.890 54.757 1.133 RESID 98 (A): CB 18.850 18.850 18.465 0.385 RESID 98 (A): H 7.950 7.950 8.133 -0.183 RESID 99 (A): N 122.120 122.120 120.639 1.481 RESID 99 (A): HA 3.930 3.930 4.037 -0.107 RESID 99 (A): C 178.700 178.700 180.055 -1.355 RESID 99 (A): CA 55.920 55.920 54.589 1.331 RESID 99 (A): CB 18.960 18.960 18.797 0.163 RESID 99 (A): H 7.930 7.930 7.601 0.329 RESID 100 (L): N 115.870 115.870 119.491 -3.621 RESID 100 (L): HA 3.900 3.900 3.926 -0.026 RESID 100 (L): C 169.150 169.150 178.683 -9.533 RESID 100 (L): CA 58.140 58.140 57.453 0.687 RESID 100 (L): CB 41.730 41.730 41.364 0.366 RESID 100 (L): H 8.220 8.220 8.599 -0.379 RESID 101 (A): N 120.410 120.410 122.062 -1.652 RESID 101 (A): HA 4.100 4.100 4.205 -0.105 RESID 101 (A): C 169.730 169.730 178.954 -9.224 RESID 101 (A): CA 55.680 55.680 54.822 0.858 RESID 101 (A): CB 18.860 18.860 18.477 0.383 RESID 101 (A): H 7.970 7.970 7.891 0.079 RESID 102 (L): N 115.090 115.090 118.295 -3.205 RESID 102 (L): HA 4.120 4.120 4.225 -0.105 RESID 102 (L): C 169.060 169.060 178.126 -9.066 RESID 102 (L): CA 57.870 57.870 56.674 1.196 RESID 102 (L): CB 43.730 43.730 42.094 1.636 RESID 102 (L): H 7.330 7.330 7.935 -0.605 RESID 103 (I): N 110.170 110.170 113.266 -3.096 RESID 103 (I): HA 4.430 4.430 4.290 0.140 RESID 103 (I): C 176.670 176.670 176.761 -0.091 RESID 103 (I): CA 62.520 62.520 62.160 0.360 RESID 103 (I): CB 40.020 40.020 39.994 0.026 RESID 103 (I): H 7.140 7.140 7.607 -0.467 RESID 104 (D): N 122.560 122.560 119.440 3.120 RESID 104 (D): HA 4.650 4.650 4.694 -0.044 RESID 104 (D): C 176.670 176.670 175.861 0.809 RESID 104 (D): CA 56.220 56.220 54.234 1.986 RESID 104 (D): CB 42.080 42.080 43.517 -1.437 RESID 104 (D): H 8.000 8.000 8.313 -0.313 RESID 105 (E): N 120.750 120.750 119.366 1.384 RESID 105 (E): HA 4.300 4.300 3.917 0.383 RESID 105 (E): C 175.470 175.470 174.904 0.566 RESID 105 (E): CA 57.640 57.640 57.834 -0.194 RESID 105 (E): CB 30.870 30.870 28.068 2.802 RESID 105 (E): H 8.030 8.030 8.050 -0.020 N HA C CA CB H RESID 3 (R): -2.973 0.239 1.686 -0.763 -4.018 0.397 RESID 4 (K): -3.988 -0.214 -0.971 1.390 1.442 0.157 RESID 5 (I): -0.046 -0.258 0.868 1.079 0.360 -0.107 RESID 6 (I): -2.867 0.299 -0.008 2.343 2.707 -0.067 RESID 7 (A): -6.552 0.599 -1.412 0.952 3.568 -0.190 RESID 8 (V): -5.068 0.564 0.345 0.899 2.653 0.174 RESID 9 (T): -1.815 0.054 -0.453 0.033 1.381 -0.334 RESID 10 (A): -7.976 -0.769 -0.487 3.310 0.829 -1.075 RESID 11 (C): -1.258 0.071 1.341 -0.486 0.084 0.039 RESID 12 (A): -16.730 -0.447 -9.024 1.997 0.590 1.771 RESID 13 (T): -2.957 0.215 -1.408 -1.157 1.215 0.229 RESID 14 (G): -0.069 ----- -0.935 2.582 ----- 0.256 RESID 15 (V): -1.271 0.250 -0.319 -0.088 1.914 0.080 RESID 16 (A): 1.578 0.063 -8.702 1.629 0.940 0.095 RESID 17 (H): ----- 0.052 -0.550 0.598 2.020 ----- RESID 18 (T): -2.126 -0.349 0.408 0.203 0.857 0.002 RESID 19 (Y): 1.760 -0.058 0.392 0.791 1.027 0.062 RESID 20 (M): -0.004 0.068 -8.293 2.642 2.244 0.737 RESID 21 (A): 1.248 -0.125 -0.704 1.802 1.662 0.471 RESID 22 (A): -1.127 0.050 -10.581 1.564 1.181 -0.590 RESID 23 (Q): -1.352 -0.110 0.013 1.128 0.771 0.689 RESID 24 (A): -1.880 0.140 -7.856 0.721 1.379 -0.409 RESID 25 (L): 0.374 0.024 -1.395 1.454 1.590 -0.463 RESID 26 (K): 0.228 -0.100 -9.734 1.753 1.183 0.360 RESID 27 (K): 1.028 -0.096 -9.743 1.515 1.270 0.149 RESID 28 (G): 18.476 ----- -1.064 1.079 ----- -0.038 RESID 29 (A): -2.436 -0.064 -10.255 1.697 0.410 0.521 RESID 30 (K): 0.477 0.048 -8.734 1.647 1.072 -0.027 RESID 31 (K): 1.379 -0.083 0.201 1.529 0.830 0.630 RESID 32 (M): -0.063 -0.337 -1.137 2.660 4.322 -0.352 RESID 33 (G): 16.196 ----- 1.022 1.296 ----- -0.486 RESID 34 (N): -0.330 -0.156 -1.318 1.766 1.472 0.175 RESID 35 (L): 1.461 -0.100 -0.106 1.266 1.712 0.289 RESID 36 (I): -5.185 0.567 -2.644 0.169 3.417 -0.192 RESID 37 (K): -2.679 -0.075 -0.428 3.229 4.152 -1.714 RESID 38 (V): -1.287 -0.127 -1.576 0.779 2.868 0.115 RESID 39 (E): -13.272 0.174 0.332 1.129 0.850 0.055 RESID 40 (T): -6.555 -0.219 0.982 -1.642 0.443 0.005 RESID 41 (Q): -6.349 -0.522 -0.873 1.121 -3.570 -0.487 RESID 42 (G): -0.376 ----- 0.972 -0.643 ----- -0.926 RESID 43 (A): 4.273 -0.523 -8.037 2.594 0.645 0.312 RESID 44 (T): 9.021 -0.020 -0.875 0.131 0.358 -0.068 RESID 45 (G): -2.692 ----- -0.450 0.937 ----- -0.325 RESID 46 (I): -2.845 0.081 0.169 1.331 1.152 -0.062 RESID 47 (E): -18.569 0.379 -1.574 -1.706 2.574 -0.179 RESID 48 (N): 2.466 -0.662 -0.199 1.560 -1.220 1.134 RESID 49 (E): -8.851 -0.658 1.865 1.523 1.967 -0.707 RESID 50 (L): -18.721 0.234 0.228 1.011 0.780 0.199 RESID 51 (T): 5.052 -0.057 -0.591 1.252 1.389 1.263 RESID 52 (E): -2.462 0.085 0.370 0.862 0.972 -0.105 RESID 53 (K): 2.841 -0.031 -0.545 1.322 1.440 -0.327 RESID 54 (D): -2.918 -0.236 -9.627 0.694 2.203 -0.248 RESID 55 (V): 0.266 -0.348 -0.102 1.734 1.323 0.209 RESID 56 (N): 0.479 -0.169 0.270 1.506 0.552 0.153 RESID 57 (I): -1.455 -0.105 -0.062 1.174 2.481 -0.167 RESID 58 (G): 16.363 ----- -1.010 2.332 ----- -0.108 RESID 59 (E): 1.149 -0.134 0.134 1.722 2.056 1.122 RESID 60 (V): 3.745 -0.626 -3.984 0.810 0.304 0.327 RESID 61 (V): 3.940 -0.187 -0.672 0.782 0.195 -0.555 RESID 62 (I): -0.963 0.101 0.866 1.869 2.845 -0.186 RESID 63 (F): -17.125 0.540 -0.337 -3.023 -0.848 0.408 RESID 64 (A): -16.403 -0.108 -0.669 0.704 0.098 -0.139 RESID 65 (V): -8.601 0.526 1.286 -1.002 2.883 0.513 RESID 66 (D): -2.629 -0.031 -0.664 -0.628 -0.743 -1.277 RESID 67 (T): -0.759 -0.014 -0.925 -0.422 -0.974 -0.638 RESID 68 (K): 0.541 -0.329 0.871 1.442 0.490 -0.865 RESID 69 (V): 1.173 -1.149 -0.083 3.876 -1.090 0.099 RESID 70 (R): -18.083 -0.196 -0.534 -0.760 0.866 0.150 RESID 71 (N): 2.408 -0.091 1.152 0.577 -1.277 0.979 RESID 72 (K): -1.030 -0.615 -0.086 0.094 0.850 0.726 RESID 73 (E): 4.591 0.185 -1.557 1.316 -0.670 2.149 RESID 74 (R): -0.691 -0.171 -0.652 -0.262 2.769 -1.210 RESID 75 (F): -0.589 -0.247 -2.597 -1.321 1.238 0.305 RESID 76 (D): -0.517 -0.127 0.137 0.681 0.490 -0.456 RESID 77 (G): 4.634 ----- 0.089 1.251 ----- 0.616 RESID 78 (K): -2.044 -0.109 0.116 -1.257 -2.153 0.322 RESID 79 (V): 3.496 -0.402 -0.678 2.689 0.613 0.132 RESID 80 (V): 1.910 -0.437 0.754 1.071 0.338 -0.456 RESID 81 (L): -14.881 -0.306 -1.215 0.471 1.945 -0.411 RESID 82 (E): -17.275 0.408 0.125 0.424 0.844 -0.048 RESID 83 (V): -0.496 0.218 -1.170 0.347 1.158 0.257 RESID 84 (P): ----- 0.265 0.304 0.651 1.256 ----- RESID 85 (V): 0.457 -0.457 -2.203 2.081 1.046 -1.431 RESID 86 (S): 11.504 -0.337 1.127 -0.819 0.887 -0.504 RESID 87 (A): -0.088 0.067 1.467 1.248 0.190 0.155 RESID 88 (P): ----- -0.363 -1.636 1.306 1.120 ----- RESID 89 (I): -3.134 -0.494 0.352 2.115 0.788 -1.130 RESID 90 (K): 1.020 -0.310 0.077 1.957 0.313 -0.194 RESID 91 (D): -5.987 -0.367 -1.661 1.154 0.544 -0.019 RESID 92 (A): -11.608 -0.167 -9.883 1.731 1.844 1.212 RESID 93 (E): -0.461 -0.131 -0.705 1.254 1.811 -0.350 RESID 94 (K): 1.243 -0.137 -8.550 1.829 1.923 -0.053 RESID 95 (V): -2.435 -0.184 -1.229 1.661 1.453 -1.229 RESID 96 (I): -1.389 -0.145 -0.018 1.412 1.082 0.432 RESID 97 (N): -1.421 0.017 0.678 0.678 0.605 0.796 RESID 98 (A): 1.310 0.096 -9.130 1.133 0.385 -0.183 RESID 99 (A): 1.481 -0.107 -1.355 1.331 0.163 0.329 RESID 100 (L): -3.621 -0.026 -9.533 0.687 0.366 -0.379 RESID 101 (A): -1.652 -0.105 -9.224 0.858 0.383 0.079 RESID 102 (L): -3.205 -0.105 -9.066 1.196 1.636 -0.605 RESID 103 (I): -3.096 0.140 -0.091 0.360 0.026 -0.467 RESID 104 (D): 3.120 -0.044 0.809 1.986 -1.437 -0.313 RESID 105 (E): 1.384 0.383 0.566 -0.194 2.802 -0.020 DATA CS_STAT_INFO N RMS: 6.730 ppm Count: 101 Average Difference: 1.620 +/- 6.564 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 111 Average Difference: 0.076 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 3.845 ppm Count: 104 Average Difference: 1.745 +/- 3.443 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 104 Average Difference: -0.970 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 97 Average Difference: -1.003 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 101 Average Difference: 0.010 +/- 0.620 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 123.849 -2.899 RESID 2 (K): HA 4.330 4.330 4.808 -0.478 RESID 2 (K): C 176.040 176.040 175.471 0.569 RESID 2 (K): CA 57.850 57.850 55.356 2.494 RESID 2 (K): CB 33.480 33.480 32.649 0.831 RESID 2 (K): H 8.220 8.220 8.184 0.036 RESID 3 (R): N 120.340 120.340 126.379 -6.039 RESID 3 (R): HA 4.660 4.660 4.189 0.471 RESID 3 (R): C 175.960 175.960 175.865 0.095 RESID 3 (R): CA 53.810 53.810 55.985 -2.175 RESID 3 (R): CB 29.710 29.710 30.915 -1.205 RESID 3 (R): H 8.220 8.220 8.417 -0.197 RESID 4 (K): N 121.540 121.540 127.488 -5.948 RESID 4 (K): HA 4.770 4.770 4.534 0.236 RESID 4 (K): C 174.820 174.820 175.975 -1.155 RESID 4 (K): CA 57.230 57.230 55.401 1.829 RESID 4 (K): CB 33.800 33.800 31.290 2.510 RESID 4 (K): H 8.880 8.880 8.116 0.764 RESID 5 (I): N 125.030 125.030 127.096 -2.066 RESID 5 (I): HA 4.530 4.530 4.821 -0.291 RESID 5 (I): C 175.420 175.420 174.605 0.815 RESID 5 (I): CA 61.120 61.120 60.121 0.999 RESID 5 (I): CB 41.880 41.880 40.845 1.035 RESID 5 (I): H 8.760 8.760 9.185 -0.425 RESID 6 (I): N 119.270 119.270 122.944 -3.674 RESID 6 (I): HA 5.440 5.440 5.120 0.320 RESID 6 (I): C 173.880 173.880 173.561 0.319 RESID 6 (I): CA 60.480 60.480 58.149 2.331 RESID 6 (I): CB 42.120 42.120 39.269 2.851 RESID 6 (I): H 8.110 8.110 8.495 -0.385 RESID 7 (A): N 122.330 122.330 129.294 -6.964 RESID 7 (A): HA 5.780 5.780 4.992 0.788 RESID 7 (A): C 173.950 173.950 175.285 -1.335 RESID 7 (A): CA 51.280 51.280 49.977 1.303 RESID 7 (A): CB 25.930 25.930 22.927 3.003 RESID 7 (A): H 8.790 8.790 9.072 -0.282 RESID 8 (V): N 119.860 119.860 123.219 -3.359 RESID 8 (V): HA 5.190 5.190 4.538 0.652 RESID 8 (V): C 175.590 175.590 175.170 0.420 RESID 8 (V): CA 61.340 61.340 60.524 0.816 RESID 8 (V): CB 36.650 36.650 34.118 2.532 RESID 8 (V): H 8.950 8.950 8.520 0.430 RESID 9 (T): N 116.320 116.320 117.620 -1.300 RESID 9 (T): HA 5.500 5.500 5.453 0.047 RESID 9 (T): C 172.920 172.920 173.288 -0.368 RESID 9 (T): CA 59.470 59.470 59.461 0.009 RESID 9 (T): CB 71.510 71.510 70.554 0.956 RESID 9 (T): H 8.860 8.860 8.971 -0.111 RESID 10 (A): N 121.780 121.780 128.676 -6.896 RESID 10 (A): HA 4.800 4.800 5.476 -0.676 RESID 10 (A): C 174.680 174.680 175.140 -0.460 RESID 10 (A): CA 54.300 54.300 51.294 3.006 RESID 10 (A): CB 22.940 22.940 22.334 0.606 RESID 10 (A): H 7.710 7.710 8.476 -0.766 RESID 11 (C): N 121.780 121.780 121.858 -0.078 RESID 11 (C): HA 5.160 5.160 4.824 0.336 RESID 11 (C): C 174.700 174.700 173.320 1.380 RESID 11 (C): CA 57.150 57.150 58.054 -0.904 RESID 11 (C): CB 30.830 30.830 31.183 -0.353 RESID 11 (C): H 8.140 8.140 8.257 -0.117 RESID 12 (A): N 113.900 113.900 129.744 -15.844 RESID 12 (A): HA 4.220 4.220 4.923 -0.703 RESID 12 (A): C 168.950 168.950 177.219 -8.269 RESID 12 (A): CA 55.270 55.270 52.420 2.850 RESID 12 (A): CB 20.320 20.320 20.226 0.094 RESID 12 (A): H 10.630 10.630 8.693 1.937 RESID 13 (T): N 109.490 109.490 112.178 -2.688 RESID 13 (T): HA 4.390 4.390 4.374 0.016 RESID 13 (T): C 174.870 174.870 174.691 0.179 RESID 13 (T): CA 62.910 62.910 61.426 1.484 RESID 13 (T): CB 70.640 70.640 68.580 2.060 RESID 13 (T): H 8.180 8.180 7.636 0.544 RESID 14 (G): N 111.450 111.450 116.142 -4.692 RESID 14 (G): C 173.680 173.680 175.106 -1.426 RESID 14 (G): CA 47.050 47.050 45.100 1.950 RESID 14 (G): H 7.880 7.880 8.732 -0.852 RESID 15 (V): N 119.530 119.530 123.563 -4.033 RESID 15 (V): HA 4.110 4.110 3.593 0.517 RESID 15 (V): C 176.860 176.860 177.207 -0.347 RESID 15 (V): CA 64.740 64.740 65.068 -0.328 RESID 15 (V): CB 33.690 33.690 31.798 1.892 RESID 15 (V): H 8.250 8.250 8.611 -0.361 RESID 16 (A): N 123.230 123.230 120.531 2.699 RESID 16 (A): HA 4.230 4.230 4.250 -0.020 RESID 16 (A): C 170.610 170.610 179.372 -8.762 RESID 16 (A): CA 56.280 56.280 54.690 1.590 RESID 16 (A): CB 19.320 19.320 17.955 1.365 RESID 16 (A): H 8.430 8.430 8.366 0.064 RESID 17 (H): HA 4.380 4.380 4.189 0.191 RESID 17 (H): C 177.260 177.260 177.896 -0.636 RESID 17 (H): CA 60.060 60.060 59.432 0.628 RESID 17 (H): CB 31.990 31.990 29.762 2.228 RESID 18 (T): N 115.830 115.830 115.550 0.280 RESID 18 (T): HA 3.540 3.540 4.030 -0.490 RESID 18 (T): C 176.690 176.690 175.732 0.958 RESID 18 (T): CA 67.700 67.700 66.253 1.447 RESID 18 (T): CB 69.550 69.550 68.669 0.881 RESID 18 (T): H 7.590 7.590 7.961 -0.371 RESID 19 (Y): N 121.050 121.050 120.343 0.707 RESID 19 (Y): HA 4.340 4.340 4.525 -0.185 RESID 19 (Y): C 178.420 178.420 177.576 0.844 RESID 19 (Y): CA 61.220 61.220 60.249 0.971 RESID 19 (Y): CB 38.400 38.400 37.976 0.424 RESID 19 (Y): H 7.710 7.710 7.144 0.566 RESID 20 (M): N 120.220 120.220 121.374 -1.154 RESID 20 (M): HA 4.160 4.160 4.493 -0.333 RESID 20 (M): C 169.550 169.550 178.231 -8.681 RESID 20 (M): CA 60.050 60.050 56.634 3.416 RESID 20 (M): CB 34.410 34.410 32.498 1.912 RESID 20 (M): H 8.470 8.470 8.853 -0.383 RESID 21 (A): N 122.280 122.280 121.339 0.941 RESID 21 (A): HA 3.870 3.870 4.005 -0.135 RESID 21 (A): C 178.630 178.630 178.980 -0.350 RESID 21 (A): CA 56.760 56.760 55.472 1.288 RESID 21 (A): CB 19.690 19.690 18.104 1.586 RESID 21 (A): H 8.490 8.490 8.696 -0.206 RESID 22 (A): N 120.240 120.240 121.398 -1.158 RESID 22 (A): HA 3.900 3.900 3.929 -0.029 RESID 22 (A): C 169.200 169.200 179.734 -10.534 RESID 22 (A): CA 56.880 56.880 55.227 1.653 RESID 22 (A): CB 19.560 19.560 18.617 0.943 RESID 22 (A): H 7.660 7.660 7.694 -0.034 RESID 23 (Q): N 116.680 116.680 117.775 -1.095 RESID 23 (Q): HA 3.940 3.940 4.132 -0.192 RESID 23 (Q): C 178.500 178.500 178.290 0.210 RESID 23 (Q): CA 59.550 59.550 58.296 1.254 RESID 23 (Q): CB 29.660 29.660 28.641 1.019 RESID 23 (Q): H 8.430 8.430 8.250 0.180 RESID 24 (A): N 121.760 121.760 123.718 -1.958 RESID 24 (A): HA 4.140 4.140 4.087 0.053 RESID 24 (A): C 171.490 171.490 179.471 -7.981 RESID 24 (A): CA 56.060 56.060 55.029 1.032 RESID 24 (A): CB 19.760 19.760 18.609 1.151 RESID 24 (A): H 8.130 8.130 8.534 -0.404 RESID 25 (L): N 118.730 118.730 120.534 -1.804 RESID 25 (L): HA 3.850 3.850 4.024 -0.174 RESID 25 (L): C 177.990 177.990 178.451 -0.461 RESID 25 (L): CA 59.280 59.280 57.858 1.422 RESID 25 (L): CB 43.190 43.190 41.623 1.567 RESID 25 (L): H 8.030 8.030 8.591 -0.561 RESID 26 (K): N 118.850 118.850 119.334 -0.484 RESID 26 (K): HA 3.840 3.840 3.890 -0.050 RESID 26 (K): C 169.460 169.460 178.799 -9.339 RESID 26 (K): CA 61.420 61.420 59.802 1.618 RESID 26 (K): CB 33.440 33.440 32.176 1.264 RESID 26 (K): H 8.000 8.000 7.923 0.077 RESID 27 (K): N 120.350 120.350 118.753 1.597 RESID 27 (K): HA 3.990 3.990 4.072 -0.082 RESID 27 (K): C 169.670 169.670 179.155 -9.485 RESID 27 (K): CA 60.700 60.700 58.801 1.899 RESID 27 (K): CB 33.620 33.620 31.966 1.654 RESID 27 (K): H 8.350 8.350 8.003 0.347 RESID 28 (G): N 125.170 125.170 106.680 18.490 RESID 28 (G): C 174.520 174.520 175.954 -1.434 RESID 28 (G): CA 47.870 47.870 47.084 0.786 RESID 28 (G): H 8.410 8.410 8.443 -0.033 RESID 29 (A): N 122.370 122.370 124.593 -2.223 RESID 29 (A): HA 3.820 3.820 3.952 -0.132 RESID 29 (A): C 169.050 169.050 179.001 -9.951 RESID 29 (A): CA 56.840 56.840 54.908 1.931 RESID 29 (A): CB 18.800 18.800 18.312 0.488 RESID 29 (A): H 8.280 8.280 8.195 0.085 RESID 30 (K): N 117.490 117.490 117.914 -0.424 RESID 30 (K): HA 4.130 4.130 4.060 0.070 RESID 30 (K): C 170.330 170.330 178.852 -8.522 RESID 30 (K): CA 60.420 60.420 58.531 1.889 RESID 30 (K): CB 33.230 33.230 32.534 0.696 RESID 30 (K): H 7.720 7.720 7.969 -0.249 RESID 31 (K): N 121.050 121.050 119.723 1.327 RESID 31 (K): HA 4.020 4.020 4.089 -0.069 RESID 31 (K): C 178.160 178.160 178.307 -0.147 RESID 31 (K): CA 60.360 60.360 58.660 1.700 RESID 31 (K): CB 33.380 33.380 32.322 1.058 RESID 31 (K): H 7.930 7.930 7.966 -0.036 RESID 32 (M): N 114.620 114.620 114.211 0.409 RESID 32 (M): HA 4.240 4.240 4.607 -0.367 RESID 32 (M): C 175.810 175.810 176.685 -0.875 RESID 32 (M): CA 57.400 57.400 54.430 2.970 RESID 32 (M): CB 37.710 37.710 33.323 4.387 RESID 32 (M): H 7.420 7.420 7.664 -0.244 RESID 33 (G): N 124.900 124.900 108.473 16.427 RESID 33 (G): C 174.340 174.340 173.314 1.026 RESID 33 (G): CA 46.830 46.830 45.296 1.534 RESID 33 (G): H 7.860 7.860 7.992 -0.132 RESID 34 (N): N 116.070 116.070 118.128 -2.058 RESID 34 (N): HA 5.210 5.210 5.005 0.205 RESID 34 (N): C 173.080 173.080 174.315 -1.235 RESID 34 (N): CA 52.770 52.770 52.141 0.629 RESID 34 (N): CB 42.880 42.880 42.078 0.802 RESID 34 (N): H 8.160 8.160 8.126 0.034 RESID 35 (L): N 121.450 121.450 121.795 -0.345 RESID 35 (L): HA 4.620 4.620 4.712 -0.092 RESID 35 (L): C 174.930 174.930 175.040 -0.110 RESID 35 (L): CA 55.150 55.150 53.925 1.225 RESID 35 (L): CB 44.760 44.760 43.699 1.061 RESID 35 (L): H 8.770 8.770 8.436 0.334 RESID 36 (I): N 119.690 119.690 124.187 -4.497 RESID 36 (I): HA 5.660 5.660 4.957 0.703 RESID 36 (I): C 172.620 172.620 174.623 -2.003 RESID 36 (I): CA 59.410 59.410 58.953 0.457 RESID 36 (I): CB 44.340 44.340 41.578 2.761 RESID 36 (I): H 8.390 8.390 8.596 -0.206 RESID 37 (K): N 126.230 126.230 129.912 -3.682 RESID 37 (K): HA 4.590 4.590 4.711 -0.121 RESID 37 (K): C 174.340 174.340 174.145 0.195 RESID 37 (K): CA 57.050 57.050 54.723 2.327 RESID 37 (K): CB 36.860 36.860 33.514 3.346 RESID 37 (K): H 7.210 7.210 8.922 -1.712 RESID 38 (V): N 124.270 124.270 126.658 -2.388 RESID 38 (V): HA 4.920 4.920 5.034 -0.114 RESID 38 (V): C 174.660 174.660 175.357 -0.697 RESID 38 (V): CA 61.420 61.420 60.183 1.237 RESID 38 (V): CB 35.020 35.020 33.844 1.176 RESID 38 (V): H 8.760 8.760 8.592 0.168 RESID 39 (E): N 114.800 114.800 129.544 -14.744 RESID 39 (E): HA 5.020 5.020 4.679 0.341 RESID 39 (E): C 175.680 175.680 175.082 0.598 RESID 39 (E): CA 55.680 55.680 53.818 1.862 RESID 39 (E): CB 33.940 33.940 33.263 0.677 RESID 39 (E): H 9.210 9.210 9.271 -0.061 RESID 40 (T): N 115.120 115.120 120.596 -5.476 RESID 40 (T): HA 5.180 5.180 4.906 0.274 RESID 40 (T): C 174.200 174.200 173.394 0.806 RESID 40 (T): CA 59.710 59.710 61.267 -1.557 RESID 40 (T): CB 71.270 71.270 69.614 1.656 RESID 40 (T): H 8.500 8.500 8.546 -0.046 RESID 41 (Q): N 119.850 119.850 127.494 -7.644 RESID 41 (Q): HA 4.990 4.990 4.826 0.164 RESID 41 (Q): C 175.110 175.110 176.825 -1.715 RESID 41 (Q): CA 54.980 54.980 54.722 0.258 RESID 41 (Q): CB 29.780 29.780 29.812 -0.032 RESID 41 (Q): H 8.470 8.470 9.005 -0.535 RESID 42 (G): N 109.530 109.530 111.777 -2.247 RESID 42 (G): C 174.750 174.750 173.209 1.541 RESID 42 (G): CA 45.630 45.630 45.863 -0.233 RESID 42 (G): H 7.890 7.890 9.006 -1.116 RESID 43 (A): N 123.850 123.850 121.551 2.299 RESID 43 (A): HA 4.170 4.170 4.504 -0.334 RESID 43 (A): C 169.490 169.490 175.888 -6.398 RESID 43 (A): CA 56.170 56.170 52.285 3.885 RESID 43 (A): CB 19.910 19.910 18.843 1.067 RESID 43 (A): H 8.730 8.730 7.142 1.588 RESID 44 (T): N 122.380 122.380 115.375 7.005 RESID 44 (T): HA 4.390 4.390 4.421 -0.031 RESID 44 (T): C 174.260 174.260 175.027 -0.767 RESID 44 (T): CA 62.190 62.190 63.331 -1.141 RESID 44 (T): CB 70.080 70.080 69.226 0.854 RESID 44 (T): H 7.950 7.950 8.287 -0.337 RESID 45 (G): N 109.360 109.360 109.166 0.194 RESID 45 (G): C 172.380 172.380 172.584 -0.204 RESID 45 (G): CA 45.510 45.510 43.802 1.708 RESID 45 (G): H 7.560 7.560 7.552 0.008 RESID 46 (I): N 122.050 122.050 119.496 2.554 RESID 46 (I): HA 4.780 4.780 4.382 0.398 RESID 46 (I): C 176.010 176.010 175.341 0.669 RESID 46 (I): CA 61.950 61.950 60.359 1.591 RESID 46 (I): CB 40.810 40.810 41.306 -0.496 RESID 46 (I): H 8.480 8.480 8.433 0.047 RESID 47 (E): N 109.160 109.160 127.772 -18.612 RESID 47 (E): HA 4.660 4.660 4.407 0.253 RESID 47 (E): C 174.750 174.750 177.403 -2.653 RESID 47 (E): CA 55.940 55.940 57.569 -1.629 RESID 47 (E): CB 33.640 33.640 30.773 2.867 RESID 47 (E): H 9.000 9.000 8.689 0.311 RESID 48 (N): N 120.510 120.510 117.153 3.357 RESID 48 (N): HA 4.230 4.230 4.676 -0.446 RESID 48 (N): C 173.090 173.090 174.828 -1.738 RESID 48 (N): CA 54.770 54.770 54.153 0.617 RESID 48 (N): CB 38.800 38.800 39.919 -1.119 RESID 48 (N): H 8.930 8.930 8.549 0.381 RESID 49 (E): N 114.160 114.160 118.977 -4.817 RESID 49 (E): HA 3.890 3.890 3.959 -0.069 RESID 49 (E): C 177.780 177.780 174.921 2.859 RESID 49 (E): CA 57.870 57.870 56.879 0.991 RESID 49 (E): CB 31.900 31.900 28.971 2.929 RESID 49 (E): H 7.690 7.690 8.509 -0.819 RESID 50 (L): N 109.440 109.440 128.000 -18.560 RESID 50 (L): HA 4.680 4.680 4.545 0.135 RESID 50 (L): C 177.490 177.490 177.443 0.047 RESID 50 (L): CA 55.520 55.520 54.155 1.365 RESID 50 (L): CB 43.440 43.440 41.385 2.055 RESID 50 (L): H 9.560 9.560 8.453 1.107 RESID 51 (T): N 117.490 117.490 115.506 1.984 RESID 51 (T): HA 4.420 4.420 4.217 0.203 RESID 51 (T): C 175.010 175.010 175.823 -0.813 RESID 51 (T): CA 61.230 61.230 62.148 -0.917 RESID 51 (T): CB 72.860 72.860 70.436 2.424 RESID 51 (T): H 9.380 9.380 8.068 1.312 RESID 52 (E): N 120.490 120.490 124.647 -4.157 RESID 52 (E): HA 3.860 3.860 3.864 -0.004 RESID 52 (E): C 178.660 178.660 178.604 0.056 RESID 52 (E): CA 61.130 61.130 60.617 0.513 RESID 52 (E): CB 30.280 30.280 29.527 0.753 RESID 52 (E): H 8.910 8.910 9.028 -0.118 RESID 53 (K): N 118.660 118.660 117.696 0.964 RESID 53 (K): HA 4.020 4.020 4.048 -0.028 RESID 53 (K): C 178.190 178.190 178.959 -0.769 RESID 53 (K): CA 60.390 60.390 59.387 1.003 RESID 53 (K): CB 33.210 33.210 32.100 1.110 RESID 53 (K): H 7.890 7.890 8.163 -0.273 RESID 54 (D): N 118.400 118.400 120.457 -2.057 RESID 54 (D): HA 4.200 4.200 4.446 -0.246 RESID 54 (D): C 169.070 169.070 178.743 -9.673 RESID 54 (D): CA 58.300 58.300 57.541 0.758 RESID 54 (D): CB 43.110 43.110 40.762 2.348 RESID 54 (D): H 7.440 7.440 7.787 -0.347 RESID 55 (V): N 118.420 118.420 120.482 -2.062 RESID 55 (V): HA 3.520 3.520 3.804 -0.284 RESID 55 (V): C 176.980 176.980 177.491 -0.511 RESID 55 (V): CA 66.950 66.950 66.283 0.667 RESID 55 (V): CB 32.360 32.360 31.324 1.036 RESID 55 (V): H 8.150 8.150 8.274 -0.124 RESID 56 (N): N 117.100 117.100 116.844 0.256 RESID 56 (N): HA 4.410 4.410 4.547 -0.137 RESID 56 (N): C 177.330 177.330 177.422 -0.092 RESID 56 (N): CA 57.170 57.170 55.793 1.377 RESID 56 (N): CB 39.930 39.930 38.801 1.129 RESID 56 (N): H 8.000 8.000 7.791 0.209 RESID 57 (I): N 115.580 115.580 118.405 -2.825 RESID 57 (I): HA 3.950 3.950 4.039 -0.089 RESID 57 (I): C 176.980 176.980 177.089 -0.109 RESID 57 (I): CA 63.240 63.240 62.516 0.724 RESID 57 (I): CB 39.890 39.890 38.026 1.863 RESID 57 (I): H 7.600 7.600 7.779 -0.179 RESID 58 (G): N 124.080 124.080 105.957 18.123 RESID 58 (G): C 173.190 173.190 174.067 -0.877 RESID 58 (G): CA 47.110 47.110 44.936 2.174 RESID 58 (G): H 7.630 7.630 8.071 -0.441 RESID 59 (E): N 123.240 123.240 124.873 -1.633 RESID 59 (E): HA 4.240 4.240 4.400 -0.160 RESID 59 (E): C 176.750 176.750 176.600 0.150 RESID 59 (E): CA 59.830 59.830 58.232 1.598 RESID 59 (E): CB 33.100 33.100 31.199 1.901 RESID 59 (E): H 9.350 9.350 8.889 0.461 RESID 60 (V): N 114.370 114.370 114.759 -0.389 RESID 60 (V): HA 4.410 4.410 4.571 -0.161 RESID 60 (V): C 170.270 170.270 174.552 -4.282 RESID 60 (V): CA 60.710 60.710 61.160 -0.450 RESID 60 (V): CB 35.150 35.150 32.966 2.184 RESID 60 (V): H 7.640 7.640 7.346 0.294 RESID 61 (V): N 125.780 125.780 125.262 0.518 RESID 61 (V): HA 4.970 4.970 4.907 0.063 RESID 61 (V): C 174.450 174.450 174.908 -0.458 RESID 61 (V): CA 60.260 60.260 60.182 0.078 RESID 61 (V): CB 34.710 34.710 32.741 1.969 RESID 61 (V): H 8.290 8.290 8.913 -0.623 RESID 62 (I): N 124.740 124.740 128.319 -3.579 RESID 62 (I): HA 4.820 4.820 4.643 0.177 RESID 62 (I): C 175.020 175.020 174.476 0.544 RESID 62 (I): CA 60.490 60.490 59.520 0.970 RESID 62 (I): CB 42.560 42.560 39.207 3.353 RESID 62 (I): H 8.580 8.580 8.412 0.168 RESID 63 (F): N 109.510 109.510 128.146 -18.636 RESID 63 (F): HA 5.490 5.490 5.082 0.408 RESID 63 (F): C 173.600 173.600 174.390 -0.790 RESID 63 (F): CA 53.020 53.020 56.008 -2.988 RESID 63 (F): CB 40.150 40.150 40.533 -0.383 RESID 63 (F): H 9.320 9.320 9.193 0.127 RESID 64 (A): N 112.790 112.790 129.103 -16.313 RESID 64 (A): HA 5.430 5.430 5.406 0.024 RESID 64 (A): C 175.040 175.040 175.932 -0.892 RESID 64 (A): CA 50.740 50.740 50.104 0.636 RESID 64 (A): CB 19.690 19.690 19.294 0.396 RESID 64 (A): H 8.840 8.840 8.554 0.286 RESID 65 (V): N 110.260 110.260 117.495 -7.235 RESID 65 (V): HA 5.690 5.690 5.039 0.651 RESID 65 (V): C 175.380 175.380 174.051 1.329 RESID 65 (V): CA 59.060 59.060 59.520 -0.460 RESID 65 (V): CB 38.800 38.800 35.510 3.290 RESID 65 (V): H 8.080 8.080 7.554 0.526 RESID 66 (D): N 119.250 119.250 120.884 -1.634 RESID 66 (D): HA 4.870 4.870 4.905 -0.035 RESID 66 (D): C 175.600 175.600 176.349 -0.749 RESID 66 (D): CA 53.780 53.780 54.623 -0.843 RESID 66 (D): CB 42.910 42.910 43.589 -0.679 RESID 66 (D): H 7.760 7.760 9.055 -1.295 RESID 67 (T): N 112.330 112.330 114.517 -2.187 RESID 67 (T): HA 4.510 4.510 4.503 0.007 RESID 67 (T): C 172.370 172.370 173.020 -0.650 RESID 67 (T): CA 59.650 59.650 60.566 -0.916 RESID 67 (T): CB 70.230 70.230 70.056 0.174 RESID 67 (T): H 7.070 7.070 7.625 -0.555 RESID 68 (K): N 121.380 121.380 119.181 2.199 RESID 68 (K): HA 4.080 4.080 4.551 -0.471 RESID 68 (K): C 176.250 176.250 175.333 0.917 RESID 68 (K): CA 57.470 57.470 55.477 1.993 RESID 68 (K): CB 34.020 34.020 34.023 -0.003 RESID 68 (K): H 7.540 7.540 8.352 -0.812 RESID 69 (V): N 125.310 125.310 113.221 12.089 RESID 69 (V): HA 3.320 3.320 4.609 -1.289 RESID 69 (V): C 175.890 175.890 174.908 0.982 RESID 69 (V): CA 64.110 64.110 60.511 3.599 RESID 69 (V): CB 33.810 33.810 34.716 -0.906 RESID 69 (V): H 8.320 8.320 7.933 0.387 RESID 70 (R): N 111.240 111.240 122.592 -11.352 RESID 70 (R): HA 4.160 4.160 4.399 -0.239 RESID 70 (R): C 177.030 177.030 178.116 -1.086 RESID 70 (R): CA 57.630 57.630 57.921 -0.291 RESID 70 (R): CB 31.440 31.440 31.694 -0.254 RESID 70 (R): H 9.580 9.580 9.112 0.468 RESID 71 (N): N 120.660 120.660 119.112 1.548 RESID 71 (N): HA 4.670 4.670 4.456 0.214 RESID 71 (N): C 177.530 177.530 176.729 0.801 RESID 71 (N): CA 54.770 54.770 55.714 -0.944 RESID 71 (N): CB 37.130 37.130 38.254 -1.124 RESID 71 (N): H 9.170 9.170 8.037 1.133 RESID 72 (K): N 120.730 120.730 121.359 -0.629 RESID 72 (K): HA 4.010 4.010 4.635 -0.625 RESID 72 (K): C 177.790 177.790 179.020 -1.230 RESID 72 (K): CA 59.910 59.910 59.007 0.903 RESID 72 (K): CB 33.260 33.260 32.106 1.153 RESID 72 (K): H 8.400 8.400 8.302 0.098 RESID 73 (E): N 122.670 122.670 118.403 4.267 RESID 73 (E): HA 4.160 4.160 4.021 0.139 RESID 73 (E): C 177.620 177.620 179.115 -1.495 RESID 73 (E): CA 60.380 60.380 59.145 1.235 RESID 73 (E): CB 28.660 28.660 29.125 -0.465 RESID 73 (E): H 9.960 9.960 7.750 2.210 RESID 74 (R): N 117.370 117.370 116.649 0.721 RESID 74 (R): HA 3.770 3.770 4.080 -0.310 RESID 74 (R): C 177.380 177.380 176.706 0.674 RESID 74 (R): CA 59.010 59.010 57.593 1.417 RESID 74 (R): CB 32.720 32.720 29.479 3.241 RESID 74 (R): H 6.830 6.830 7.440 -0.610 RESID 75 (F): N 112.920 112.920 116.472 -3.552 RESID 75 (F): HA 4.280 4.280 4.593 -0.313 RESID 75 (F): C 174.870 174.870 175.216 -0.346 RESID 75 (F): CA 57.370 57.370 57.529 -0.159 RESID 75 (F): CB 39.380 39.380 38.951 0.429 RESID 75 (F): H 7.670 7.670 7.286 0.384 RESID 76 (D): N 121.780 121.780 120.821 0.959 RESID 76 (D): HA 4.380 4.380 4.577 -0.197 RESID 76 (D): C 177.380 177.380 177.400 -0.020 RESID 76 (D): CA 57.700 57.700 56.129 1.571 RESID 76 (D): CB 41.270 41.270 41.568 -0.298 RESID 76 (D): H 7.210 7.210 7.609 -0.400 RESID 77 (G): N 111.910 111.910 110.855 1.055 RESID 77 (G): C 174.310 174.310 174.314 -0.004 RESID 77 (G): CA 46.290 46.290 45.362 0.928 RESID 77 (G): H 8.920 8.920 8.565 0.355 RESID 78 (K): N 117.910 117.910 119.853 -1.943 RESID 78 (K): HA 4.540 4.540 4.887 -0.347 RESID 78 (K): C 175.910 175.910 175.997 -0.087 RESID 78 (K): CA 53.410 53.410 54.848 -1.438 RESID 78 (K): CB 32.780 32.780 34.913 -2.134 RESID 78 (K): H 7.700 7.700 7.626 0.074 RESID 79 (V): N 124.500 124.500 121.238 3.262 RESID 79 (V): HA 3.850 3.850 4.152 -0.302 RESID 79 (V): C 174.140 174.140 174.649 -0.509 RESID 79 (V): CA 64.810 64.810 62.389 2.421 RESID 79 (V): CB 32.390 32.390 32.196 0.194 RESID 79 (V): H 8.890 8.890 8.238 0.652 RESID 80 (V): N 125.810 125.810 126.507 -0.697 RESID 80 (V): HA 4.690 4.690 4.858 -0.168 RESID 80 (V): C 175.270 175.270 174.955 0.315 RESID 80 (V): CA 60.670 60.670 60.570 0.100 RESID 80 (V): CB 35.970 35.970 34.325 1.645 RESID 80 (V): H 7.860 7.860 8.405 -0.545 RESID 81 (L): N 110.550 110.550 128.138 -17.588 RESID 81 (L): HA 4.490 4.490 4.814 -0.324 RESID 81 (L): C 173.930 173.930 174.677 -0.747 RESID 81 (L): CA 54.410 54.410 53.724 0.686 RESID 81 (L): CB 45.100 45.100 44.576 0.524 RESID 81 (L): H 8.790 8.790 9.237 -0.447 RESID 82 (E): N 111.070 111.070 127.854 -16.784 RESID 82 (E): HA 5.460 5.460 4.937 0.523 RESID 82 (E): C 175.440 175.440 175.272 0.168 RESID 82 (E): CA 56.010 56.010 55.420 0.590 RESID 82 (E): CB 32.100 32.100 31.309 0.791 RESID 82 (E): H 8.750 8.750 8.761 -0.011 RESID 83 (V): N 119.980 119.980 121.091 -1.111 RESID 83 (V): HA 4.950 4.950 4.690 0.260 RESID 83 (V): C 172.120 172.120 173.091 -0.971 RESID 83 (V): CA 58.760 58.760 58.207 0.553 RESID 83 (V): CB 34.570 34.570 33.758 0.812 RESID 83 (V): H 9.390 9.390 8.987 0.403 RESID 84 (P): HA 4.740 4.740 4.506 0.234 RESID 84 (P): C 178.300 178.300 177.891 0.409 RESID 84 (P): CA 63.330 63.330 62.553 0.777 RESID 84 (P): CB 33.430 33.430 32.140 1.290 RESID 85 (V): N 122.390 122.390 122.769 -0.379 RESID 85 (V): HA 3.320 3.320 3.791 -0.471 RESID 85 (V): C 174.190 174.190 176.069 -1.879 RESID 85 (V): CA 66.540 66.540 64.000 2.540 RESID 85 (V): CB 32.970 32.970 31.838 1.131 RESID 85 (V): H 7.240 7.240 8.122 -0.882 RESID 86 (S): N 125.590 125.590 113.448 12.142 RESID 86 (S): HA 4.020 4.020 4.157 -0.137 RESID 86 (S): C 176.940 176.940 175.970 0.970 RESID 86 (S): CA 60.200 60.200 60.615 -0.415 RESID 86 (S): CB 64.060 64.060 62.628 1.432 RESID 86 (S): H 7.600 7.600 8.010 -0.410 RESID 87 (A): N 125.200 125.200 125.401 -0.201 RESID 87 (A): HA 4.280 4.280 4.238 0.042 RESID 87 (A): C 177.370 177.370 176.177 1.193 RESID 87 (A): CA 57.600 57.600 55.943 1.657 RESID 87 (A): CB 16.620 16.620 16.560 0.060 RESID 87 (A): H 7.870 7.870 7.774 0.096 RESID 88 (P): HA 4.000 4.000 4.366 -0.366 RESID 88 (P): C 175.090 175.090 176.764 -1.674 RESID 88 (P): CA 65.410 65.410 64.290 1.120 RESID 88 (P): CB 32.130 32.130 31.027 1.103 RESID 89 (I): N 114.700 114.700 118.000 -3.300 RESID 89 (I): HA 3.310 3.310 3.901 -0.591 RESID 89 (I): C 177.850 177.850 177.346 0.504 RESID 89 (I): CA 66.320 66.320 63.861 2.459 RESID 89 (I): CB 38.790 38.790 38.150 0.640 RESID 89 (I): H 6.300 6.300 7.336 -1.036 RESID 90 (K): N 118.530 118.530 118.840 -0.310 RESID 90 (K): HA 4.060 4.060 4.319 -0.259 RESID 90 (K): C 177.390 177.390 177.962 -0.572 RESID 90 (K): CA 59.710 59.710 57.950 1.760 RESID 90 (K): CB 33.940 33.940 33.916 0.024 RESID 90 (K): H 7.440 7.440 7.541 -0.101 RESID 91 (D): N 114.670 114.670 121.776 -7.106 RESID 91 (D): HA 4.530 4.530 4.825 -0.295 RESID 91 (D): C 174.350 174.350 175.572 -1.222 RESID 91 (D): CA 55.120 55.120 54.037 1.083 RESID 91 (D): CB 41.530 41.530 39.939 1.591 RESID 91 (D): H 7.700 7.700 8.101 -0.401 RESID 92 (A): N 111.350 111.350 122.771 -11.421 RESID 92 (A): HA 3.830 3.830 3.969 -0.139 RESID 92 (A): C 169.330 169.330 178.785 -9.455 RESID 92 (A): CA 57.220 57.220 55.585 1.635 RESID 92 (A): CB 20.700 20.700 18.694 2.006 RESID 92 (A): H 8.860 8.860 7.562 1.298 RESID 93 (E): N 117.860 117.860 116.309 1.551 RESID 93 (E): HA 3.860 3.860 4.002 -0.142 RESID 93 (E): C 177.970 177.970 178.150 -0.180 RESID 93 (E): CA 61.240 61.240 58.834 2.406 RESID 93 (E): CB 30.570 30.570 28.840 1.730 RESID 93 (E): H 8.520 8.520 8.770 -0.249 RESID 94 (K): N 119.790 119.790 120.363 -0.573 RESID 94 (K): HA 3.930 3.930 4.118 -0.188 RESID 94 (K): C 169.840 169.840 178.494 -8.654 RESID 94 (K): CA 60.600 60.600 58.557 2.043 RESID 94 (K): CB 33.550 33.550 31.660 1.890 RESID 94 (K): H 7.670 7.670 7.902 -0.232 RESID 95 (V): N 118.850 118.850 120.095 -1.245 RESID 95 (V): HA 3.590 3.590 3.613 -0.023 RESID 95 (V): C 176.620 176.620 177.936 -1.316 RESID 95 (V): CA 67.220 67.220 66.561 0.659 RESID 95 (V): CB 32.880 32.880 31.739 1.141 RESID 95 (V): H 7.150 7.150 8.185 -1.035 RESID 96 (I): N 119.120 119.120 120.164 -1.044 RESID 96 (I): HA 3.380 3.380 3.537 -0.157 RESID 96 (I): C 177.750 177.750 177.822 -0.072 RESID 96 (I): CA 67.190 67.190 65.565 1.625 RESID 96 (I): CB 38.440 38.440 37.392 1.048 RESID 96 (I): H 8.380 8.380 7.698 0.682 RESID 97 (N): N 117.000 117.000 118.273 -1.273 RESID 97 (N): HA 4.420 4.420 4.406 0.014 RESID 97 (N): C 178.380 178.380 177.662 0.718 RESID 97 (N): CA 57.430 57.430 56.699 0.731 RESID 97 (N): CB 39.030 39.030 38.353 0.677 RESID 97 (N): H 8.730 8.730 8.135 0.595 RESID 98 (A): N 123.790 123.790 122.601 1.189 RESID 98 (A): HA 4.100 4.100 4.126 -0.026 RESID 98 (A): C 169.600 169.600 179.152 -9.552 RESID 98 (A): CA 55.890 55.890 54.870 1.020 RESID 98 (A): CB 18.850 18.850 18.232 0.618 RESID 98 (A): H 7.950 7.950 7.729 0.221 RESID 99 (A): N 122.120 122.120 121.118 1.002 RESID 99 (A): HA 3.930 3.930 3.995 -0.065 RESID 99 (A): C 178.700 178.700 179.970 -1.270 RESID 99 (A): CA 55.920 55.920 54.660 1.260 RESID 99 (A): CB 18.960 18.960 18.518 0.442 RESID 99 (A): H 7.930 7.930 7.587 0.343 RESID 100 (L): N 115.870 115.870 119.313 -3.443 RESID 100 (L): HA 3.900 3.900 4.047 -0.147 RESID 100 (L): C 169.150 169.150 178.811 -9.661 RESID 100 (L): CA 58.140 58.140 57.258 0.882 RESID 100 (L): CB 41.730 41.730 40.679 1.051 RESID 100 (L): H 8.220 8.220 8.435 -0.215 RESID 101 (A): N 120.410 120.410 121.186 -0.776 RESID 101 (A): HA 4.100 4.100 4.219 -0.119 RESID 101 (A): C 169.730 169.730 178.996 -9.266 RESID 101 (A): CA 55.680 55.680 54.647 1.033 RESID 101 (A): CB 18.860 18.860 18.458 0.402 RESID 101 (A): H 7.970 7.970 7.786 0.184 RESID 102 (L): N 115.090 115.090 116.698 -1.608 RESID 102 (L): HA 4.120 4.120 4.327 -0.207 RESID 102 (L): C 169.060 169.060 177.890 -8.830 RESID 102 (L): CA 57.870 57.870 55.903 1.967 RESID 102 (L): CB 43.730 43.730 42.484 1.246 RESID 102 (L): H 7.330 7.330 7.624 -0.294 RESID 103 (I): N 110.170 110.170 111.331 -1.161 RESID 103 (I): HA 4.430 4.430 4.378 0.052 RESID 103 (I): C 176.670 176.670 176.398 0.272 RESID 103 (I): CA 62.520 62.520 61.383 1.137 RESID 103 (I): CB 40.020 40.020 40.007 0.013 RESID 103 (I): H 7.140 7.140 7.473 -0.333 RESID 104 (D): N 122.560 122.560 119.963 2.597 RESID 104 (D): HA 4.650 4.650 4.643 0.007 RESID 104 (D): C 176.670 176.670 175.371 1.299 RESID 104 (D): CA 56.220 56.220 54.342 1.878 RESID 104 (D): CB 42.080 42.080 43.868 -1.788 RESID 104 (D): H 8.000 8.000 8.173 -0.173 RESID 105 (E): N 120.750 120.750 120.824 -0.074 RESID 105 (E): HA 4.300 4.300 3.919 0.381 RESID 105 (E): C 175.470 175.470 174.927 0.543 RESID 105 (E): CA 57.640 57.640 57.355 0.285 RESID 105 (E): CB 30.870 30.870 28.622 2.248 RESID 105 (E): H 8.030 8.030 8.228 -0.198 N HA C CA CB H RESID 3 (R): -6.039 0.471 0.095 -2.175 -1.205 -0.197 RESID 4 (K): -5.948 0.236 -1.155 1.829 2.510 0.764 RESID 5 (I): -2.066 -0.291 0.815 0.999 1.035 -0.425 RESID 6 (I): -3.674 0.320 0.319 2.331 2.851 -0.385 RESID 7 (A): -6.964 0.788 -1.335 1.303 3.003 -0.282 RESID 8 (V): -3.359 0.652 0.420 0.816 2.532 0.430 RESID 9 (T): -1.300 0.047 -0.368 0.009 0.956 -0.111 RESID 10 (A): -6.896 -0.676 -0.460 3.006 0.606 -0.766 RESID 11 (C): -0.078 0.336 1.380 -0.904 -0.353 -0.117 RESID 12 (A): -15.844 -0.703 -8.269 2.850 0.094 1.937 RESID 13 (T): -2.688 0.016 0.179 1.484 2.060 0.544 RESID 14 (G): -4.692 ----- -1.426 1.950 ----- -0.852 RESID 15 (V): -4.033 0.517 -0.347 -0.328 1.892 -0.361 RESID 16 (A): 2.699 -0.020 -8.762 1.590 1.365 0.064 RESID 17 (H): ----- 0.191 -0.636 0.628 2.228 ----- RESID 18 (T): 0.280 -0.490 0.958 1.447 0.881 -0.371 RESID 19 (Y): 0.707 -0.185 0.844 0.971 0.424 0.566 RESID 20 (M): -1.154 -0.333 -8.681 3.416 1.912 -0.383 RESID 21 (A): 0.941 -0.135 -0.350 1.288 1.586 -0.206 RESID 22 (A): -1.158 -0.029 -10.534 1.653 0.943 -0.034 RESID 23 (Q): -1.095 -0.192 0.210 1.254 1.019 0.180 RESID 24 (A): -1.958 0.053 -7.981 1.032 1.151 -0.404 RESID 25 (L): -1.804 -0.174 -0.461 1.422 1.567 -0.561 RESID 26 (K): -0.484 -0.050 -9.339 1.618 1.264 0.077 RESID 27 (K): 1.597 -0.082 -9.485 1.899 1.654 0.347 RESID 28 (G): 18.490 ----- -1.434 0.786 ----- -0.033 RESID 29 (A): -2.223 -0.132 -9.951 1.931 0.488 0.085 RESID 30 (K): -0.424 0.070 -8.522 1.889 0.696 -0.249 RESID 31 (K): 1.327 -0.069 -0.147 1.700 1.058 -0.036 RESID 32 (M): 0.409 -0.367 -0.875 2.970 4.387 -0.244 RESID 33 (G): 16.427 ----- 1.026 1.534 ----- -0.132 RESID 34 (N): -2.058 0.205 -1.235 0.629 0.802 0.034 RESID 35 (L): -0.345 -0.092 -0.110 1.225 1.061 0.334 RESID 36 (I): -4.497 0.703 -2.003 0.457 2.761 -0.206 RESID 37 (K): -3.682 -0.121 0.195 2.327 3.346 -1.712 RESID 38 (V): -2.388 -0.114 -0.697 1.237 1.176 0.168 RESID 39 (E): -14.744 0.341 0.598 1.862 0.677 -0.061 RESID 40 (T): -5.476 0.274 0.806 -1.557 1.656 -0.046 RESID 41 (Q): -7.644 0.164 -1.715 0.258 -0.032 -0.535 RESID 42 (G): -2.247 ----- 1.541 -0.233 ----- -1.116 RESID 43 (A): 2.299 -0.334 -6.398 3.885 1.067 1.588 RESID 44 (T): 7.005 -0.031 -0.767 -1.141 0.854 -0.337 RESID 45 (G): 0.194 ----- -0.204 1.708 ----- 0.008 RESID 46 (I): 2.554 0.398 0.669 1.591 -0.496 0.047 RESID 47 (E): -18.612 0.253 -2.653 -1.629 2.867 0.311 RESID 48 (N): 3.357 -0.446 -1.738 0.617 -1.119 0.381 RESID 49 (E): -4.817 -0.069 2.859 0.991 2.929 -0.819 RESID 50 (L): -18.560 0.135 0.047 1.365 2.055 1.107 RESID 51 (T): 1.984 0.203 -0.813 -0.917 2.424 1.312 RESID 52 (E): -4.157 -0.004 0.056 0.513 0.753 -0.118 RESID 53 (K): 0.964 -0.028 -0.769 1.003 1.110 -0.273 RESID 54 (D): -2.057 -0.246 -9.673 0.758 2.348 -0.347 RESID 55 (V): -2.062 -0.284 -0.511 0.667 1.036 -0.124 RESID 56 (N): 0.256 -0.137 -0.092 1.377 1.129 0.209 RESID 57 (I): -2.825 -0.089 -0.109 0.724 1.863 -0.179 RESID 58 (G): 18.123 ----- -0.877 2.174 ----- -0.441 RESID 59 (E): -1.633 -0.160 0.150 1.598 1.901 0.461 RESID 60 (V): -0.389 -0.161 -4.282 -0.450 2.184 0.294 RESID 61 (V): 0.518 0.063 -0.458 0.078 1.969 -0.623 RESID 62 (I): -3.579 0.177 0.544 0.970 3.353 0.168 RESID 63 (F): -18.636 0.408 -0.790 -2.988 -0.383 0.127 RESID 64 (A): -16.313 0.024 -0.892 0.636 0.396 0.286 RESID 65 (V): -7.235 0.651 1.329 -0.460 3.290 0.526 RESID 66 (D): -1.634 -0.035 -0.749 -0.843 -0.679 -1.295 RESID 67 (T): -2.187 0.007 -0.650 -0.916 0.174 -0.555 RESID 68 (K): 2.199 -0.471 0.917 1.993 -0.003 -0.812 RESID 69 (V): 12.089 -1.289 0.982 3.599 -0.906 0.387 RESID 70 (R): -11.352 -0.239 -1.086 -0.291 -0.254 0.468 RESID 71 (N): 1.548 0.214 0.801 -0.944 -1.124 1.133 RESID 72 (K): -0.629 -0.625 -1.230 0.903 1.153 0.098 RESID 73 (E): 4.267 0.139 -1.495 1.235 -0.465 2.210 RESID 74 (R): 0.721 -0.310 0.674 1.417 3.241 -0.610 RESID 75 (F): -3.552 -0.313 -0.346 -0.159 0.429 0.384 RESID 76 (D): 0.959 -0.197 -0.020 1.571 -0.298 -0.400 RESID 77 (G): 1.055 ----- -0.004 0.928 ----- 0.355 RESID 78 (K): -1.943 -0.347 -0.087 -1.438 -2.134 0.074 RESID 79 (V): 3.262 -0.302 -0.509 2.421 0.194 0.652 RESID 80 (V): -0.697 -0.168 0.315 0.100 1.645 -0.545 RESID 81 (L): -17.588 -0.324 -0.747 0.686 0.524 -0.447 RESID 82 (E): -16.784 0.523 0.168 0.590 0.791 -0.011 RESID 83 (V): -1.111 0.260 -0.971 0.553 0.812 0.403 RESID 84 (P): ----- 0.234 0.409 0.777 1.290 ----- RESID 85 (V): -0.379 -0.471 -1.879 2.540 1.131 -0.882 RESID 86 (S): 12.142 -0.137 0.970 -0.415 1.432 -0.410 RESID 87 (A): -0.201 0.042 1.193 1.657 0.060 0.096 RESID 88 (P): ----- -0.366 -1.674 1.120 1.103 ----- RESID 89 (I): -3.300 -0.591 0.504 2.459 0.640 -1.036 RESID 90 (K): -0.310 -0.259 -0.572 1.760 0.024 -0.101 RESID 91 (D): -7.106 -0.295 -1.222 1.083 1.591 -0.401 RESID 92 (A): -11.421 -0.139 -9.455 1.635 2.006 1.298 RESID 93 (E): 1.551 -0.142 -0.180 2.406 1.730 -0.249 RESID 94 (K): -0.573 -0.188 -8.654 2.043 1.890 -0.232 RESID 95 (V): -1.245 -0.023 -1.316 0.659 1.141 -1.035 RESID 96 (I): -1.044 -0.157 -0.072 1.625 1.048 0.682 RESID 97 (N): -1.273 0.014 0.718 0.731 0.677 0.595 RESID 98 (A): 1.189 -0.026 -9.552 1.020 0.618 0.221 RESID 99 (A): 1.002 -0.065 -1.270 1.260 0.442 0.343 RESID 100 (L): -3.443 -0.147 -9.661 0.882 1.051 -0.215 RESID 101 (A): -0.776 -0.119 -9.266 1.033 0.402 0.184 RESID 102 (L): -1.608 -0.207 -8.830 1.967 1.246 -0.294 RESID 103 (I): -1.161 0.052 0.272 1.137 0.013 -0.333 RESID 104 (D): 2.597 0.007 1.299 1.878 -1.788 -0.173 RESID 105 (E): -0.074 0.381 0.543 0.285 2.248 -0.198 DATA CS_STAT_INFO N RMS: 6.776 ppm Count: 101 Average Difference: 1.856 +/- 6.549 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 111 Average Difference: 0.024 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 3.785 ppm Count: 104 Average Difference: 1.668 +/- 3.415 ppm DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 104 Average Difference: -1.009 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.601 ppm Count: 97 Average Difference: -1.088 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 101 Average Difference: 0.013 +/- 0.619 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 120.110 0.840 RESID 2 (K): HA 4.330 4.330 4.073 0.257 RESID 2 (K): C 176.040 176.040 175.059 0.981 RESID 2 (K): CA 57.850 57.850 56.546 1.304 RESID 2 (K): CB 33.480 33.480 31.398 2.082 RESID 2 (K): H 8.220 8.220 8.627 -0.407 RESID 3 (R): N 120.340 120.340 123.044 -2.704 RESID 3 (R): HA 4.660 4.660 4.096 0.564 RESID 3 (R): C 175.960 175.960 176.453 -0.493 RESID 3 (R): CA 53.810 53.810 56.296 -2.486 RESID 3 (R): CB 29.710 29.710 30.891 -1.181 RESID 3 (R): H 8.220 8.220 8.584 -0.364 RESID 4 (K): N 121.540 121.540 127.363 -5.823 RESID 4 (K): HA 4.770 4.770 4.557 0.213 RESID 4 (K): C 174.820 174.820 175.762 -0.942 RESID 4 (K): CA 57.230 57.230 55.586 1.644 RESID 4 (K): CB 33.800 33.800 31.244 2.556 RESID 4 (K): H 8.880 8.880 8.207 0.673 RESID 5 (I): N 125.030 125.030 125.923 -0.893 RESID 5 (I): HA 4.530 4.530 4.861 -0.331 RESID 5 (I): C 175.420 175.420 174.589 0.831 RESID 5 (I): CA 61.120 61.120 60.018 1.102 RESID 5 (I): CB 41.880 41.880 41.196 0.684 RESID 5 (I): H 8.760 8.760 8.881 -0.121 RESID 6 (I): N 119.270 119.270 122.352 -3.082 RESID 6 (I): HA 5.440 5.440 4.995 0.445 RESID 6 (I): C 173.880 173.880 173.726 0.154 RESID 6 (I): CA 60.480 60.480 58.171 2.309 RESID 6 (I): CB 42.120 42.120 39.277 2.843 RESID 6 (I): H 8.110 8.110 8.466 -0.356 RESID 7 (A): N 122.330 122.330 128.845 -6.515 RESID 7 (A): HA 5.780 5.780 4.926 0.854 RESID 7 (A): C 173.950 173.950 174.925 -0.975 RESID 7 (A): CA 51.280 51.280 50.247 1.033 RESID 7 (A): CB 25.930 25.930 22.912 3.018 RESID 7 (A): H 8.790 8.790 8.988 -0.198 RESID 8 (V): N 119.860 119.860 123.698 -3.838 RESID 8 (V): HA 5.190 5.190 4.559 0.631 RESID 8 (V): C 175.590 175.590 175.296 0.294 RESID 8 (V): CA 61.340 61.340 61.181 0.159 RESID 8 (V): CB 36.650 36.650 34.141 2.509 RESID 8 (V): H 8.950 8.950 8.392 0.558 RESID 9 (T): N 116.320 116.320 118.658 -2.338 RESID 9 (T): HA 5.500 5.500 5.327 0.173 RESID 9 (T): C 172.920 172.920 173.573 -0.653 RESID 9 (T): CA 59.470 59.470 59.595 -0.125 RESID 9 (T): CB 71.510 71.510 70.108 1.402 RESID 9 (T): H 8.860 8.860 9.192 -0.332 RESID 10 (A): N 121.780 121.780 129.466 -7.686 RESID 10 (A): HA 4.800 4.800 5.412 -0.612 RESID 10 (A): C 174.680 174.680 175.126 -0.446 RESID 10 (A): CA 54.300 54.300 51.046 3.254 RESID 10 (A): CB 22.940 22.940 21.403 1.537 RESID 10 (A): H 7.710 7.710 8.544 -0.834 RESID 11 (C): N 121.780 121.780 120.835 0.945 RESID 11 (C): HA 5.160 5.160 4.778 0.382 RESID 11 (C): C 174.700 174.700 174.189 0.511 RESID 11 (C): CA 57.150 57.150 57.895 -0.745 RESID 11 (C): CB 30.830 30.830 30.881 -0.051 RESID 11 (C): H 8.140 8.140 8.267 -0.127 RESID 12 (A): N 113.900 113.900 130.844 -16.944 RESID 12 (A): HA 4.220 4.220 4.237 -0.017 RESID 12 (A): C 168.950 168.950 178.594 -9.644 RESID 12 (A): CA 55.270 55.270 54.785 0.485 RESID 12 (A): CB 20.320 20.320 19.034 1.286 RESID 12 (A): H 10.630 10.630 8.780 1.850 RESID 13 (T): N 109.490 109.490 114.496 -5.006 RESID 13 (T): HA 4.390 4.390 4.031 0.359 RESID 13 (T): C 174.870 174.870 175.607 -0.737 RESID 13 (T): CA 62.910 62.910 65.685 -2.775 RESID 13 (T): CB 70.640 70.640 68.899 1.741 RESID 13 (T): H 8.180 8.180 7.998 0.182 RESID 14 (G): N 111.450 111.450 110.066 1.384 RESID 14 (G): C 173.680 173.680 173.722 -0.042 RESID 14 (G): CA 47.050 47.050 44.383 2.667 RESID 14 (G): H 7.880 7.880 7.724 0.156 RESID 15 (V): N 119.530 119.530 125.019 -5.489 RESID 15 (V): HA 4.110 4.110 3.946 0.164 RESID 15 (V): C 176.860 176.860 177.066 -0.206 RESID 15 (V): CA 64.740 64.740 64.956 -0.216 RESID 15 (V): CB 33.690 33.690 31.794 1.896 RESID 15 (V): H 8.250 8.250 8.397 -0.147 RESID 16 (A): N 123.230 123.230 120.830 2.400 RESID 16 (A): HA 4.230 4.230 3.931 0.299 RESID 16 (A): C 170.610 170.610 179.561 -8.951 RESID 16 (A): CA 56.280 56.280 54.742 1.538 RESID 16 (A): CB 19.320 19.320 18.415 0.905 RESID 16 (A): H 8.430 8.430 8.320 0.110 RESID 17 (H): HA 4.380 4.380 4.322 0.058 RESID 17 (H): C 177.260 177.260 177.776 -0.516 RESID 17 (H): CA 60.060 60.060 59.105 0.955 RESID 17 (H): CB 31.990 31.990 29.888 2.102 RESID 18 (T): N 115.830 115.830 117.219 -1.389 RESID 18 (T): HA 3.540 3.540 4.114 -0.574 RESID 18 (T): C 176.690 176.690 176.677 0.013 RESID 18 (T): CA 67.700 67.700 67.722 -0.022 RESID 18 (T): CB 69.550 69.550 68.905 0.645 RESID 18 (T): H 7.590 7.590 7.887 -0.297 RESID 19 (Y): N 121.050 121.050 120.143 0.907 RESID 19 (Y): HA 4.340 4.340 4.438 -0.098 RESID 19 (Y): C 178.420 178.420 178.177 0.243 RESID 19 (Y): CA 61.220 61.220 59.761 1.459 RESID 19 (Y): CB 38.400 38.400 37.296 1.104 RESID 19 (Y): H 7.710 7.710 8.052 -0.342 RESID 20 (M): N 120.220 120.220 119.556 0.664 RESID 20 (M): HA 4.160 4.160 4.024 0.136 RESID 20 (M): C 169.550 169.550 177.962 -8.412 RESID 20 (M): CA 60.050 60.050 58.702 1.349 RESID 20 (M): CB 34.410 34.410 32.596 1.814 RESID 20 (M): H 8.470 8.470 8.239 0.231 RESID 21 (A): N 122.280 122.280 121.708 0.572 RESID 21 (A): HA 3.870 3.870 3.914 -0.044 RESID 21 (A): C 178.630 178.630 178.905 -0.275 RESID 21 (A): CA 56.760 56.760 55.320 1.440 RESID 21 (A): CB 19.690 19.690 18.092 1.598 RESID 21 (A): H 8.490 8.490 8.461 0.029 RESID 22 (A): N 120.240 120.240 120.413 -0.173 RESID 22 (A): HA 3.900 3.900 3.902 -0.002 RESID 22 (A): C 169.200 169.200 180.138 -10.938 RESID 22 (A): CA 56.880 56.880 55.098 1.782 RESID 22 (A): CB 19.560 19.560 18.118 1.442 RESID 22 (A): H 7.660 7.660 7.967 -0.307 RESID 23 (Q): N 116.680 116.680 118.602 -1.922 RESID 23 (Q): HA 3.940 3.940 3.996 -0.056 RESID 23 (Q): C 178.500 178.500 178.536 -0.036 RESID 23 (Q): CA 59.550 59.550 58.605 0.945 RESID 23 (Q): CB 29.660 29.660 28.840 0.820 RESID 23 (Q): H 8.430 8.430 7.766 0.664 RESID 24 (A): N 121.760 121.760 122.906 -1.146 RESID 24 (A): HA 4.140 4.140 4.030 0.110 RESID 24 (A): C 171.490 171.490 179.499 -8.009 RESID 24 (A): CA 56.060 56.060 55.193 0.868 RESID 24 (A): CB 19.760 19.760 18.586 1.174 RESID 24 (A): H 8.130 8.130 8.472 -0.342 RESID 25 (L): N 118.730 118.730 120.199 -1.469 RESID 25 (L): HA 3.850 3.850 4.066 -0.216 RESID 25 (L): C 177.990 177.990 178.392 -0.402 RESID 25 (L): CA 59.280 59.280 57.681 1.599 RESID 25 (L): CB 43.190 43.190 41.745 1.445 RESID 25 (L): H 8.030 8.030 8.615 -0.585 RESID 26 (K): N 118.850 118.850 119.027 -0.177 RESID 26 (K): HA 3.840 3.840 3.948 -0.108 RESID 26 (K): C 169.460 169.460 178.876 -9.416 RESID 26 (K): CA 61.420 61.420 59.397 2.023 RESID 26 (K): CB 33.440 33.440 32.131 1.309 RESID 26 (K): H 8.000 8.000 7.735 0.265 RESID 27 (K): N 120.350 120.350 119.064 1.286 RESID 27 (K): HA 3.990 3.990 4.096 -0.106 RESID 27 (K): C 169.670 169.670 179.085 -9.415 RESID 27 (K): CA 60.700 60.700 58.767 1.933 RESID 27 (K): CB 33.620 33.620 31.893 1.727 RESID 27 (K): H 8.350 8.350 7.967 0.383 RESID 28 (G): N 125.170 125.170 106.806 18.364 RESID 28 (G): C 174.520 174.520 175.692 -1.172 RESID 28 (G): CA 47.870 47.870 47.093 0.777 RESID 28 (G): H 8.410 8.410 8.002 0.408 RESID 29 (A): N 122.370 122.370 124.302 -1.932 RESID 29 (A): HA 3.820 3.820 4.078 -0.258 RESID 29 (A): C 169.050 169.050 179.758 -10.708 RESID 29 (A): CA 56.840 56.840 55.006 1.834 RESID 29 (A): CB 18.800 18.800 18.253 0.547 RESID 29 (A): H 8.280 8.280 7.765 0.515 RESID 30 (K): N 117.490 117.490 117.871 -0.381 RESID 30 (K): HA 4.130 4.130 4.007 0.123 RESID 30 (K): C 170.330 170.330 179.047 -8.717 RESID 30 (K): CA 60.420 60.420 59.225 1.195 RESID 30 (K): CB 33.230 33.230 32.370 0.860 RESID 30 (K): H 7.720 7.720 7.936 -0.216 RESID 31 (K): N 121.050 121.050 119.978 1.072 RESID 31 (K): HA 4.020 4.020 4.069 -0.049 RESID 31 (K): C 178.160 178.160 178.542 -0.382 RESID 31 (K): CA 60.360 60.360 58.858 1.502 RESID 31 (K): CB 33.380 33.380 32.644 0.736 RESID 31 (K): H 7.930 7.930 7.778 0.152 RESID 32 (M): N 114.620 114.620 114.488 0.132 RESID 32 (M): HA 4.240 4.240 4.413 -0.173 RESID 32 (M): C 175.810 175.810 177.257 -1.447 RESID 32 (M): CA 57.400 57.400 55.219 2.181 RESID 32 (M): CB 37.710 37.710 33.179 4.531 RESID 32 (M): H 7.420 7.420 8.196 -0.776 RESID 33 (G): N 124.900 124.900 107.736 17.164 RESID 33 (G): C 174.340 174.340 173.079 1.261 RESID 33 (G): CA 46.830 46.830 45.056 1.774 RESID 33 (G): H 7.860 7.860 8.293 -0.433 RESID 34 (N): N 116.070 116.070 118.227 -2.157 RESID 34 (N): HA 5.210 5.210 5.070 0.140 RESID 34 (N): C 173.080 173.080 173.856 -0.776 RESID 34 (N): CA 52.770 52.770 52.252 0.519 RESID 34 (N): CB 42.880 42.880 42.422 0.458 RESID 34 (N): H 8.160 8.160 8.401 -0.241 RESID 35 (L): N 121.450 121.450 122.065 -0.615 RESID 35 (L): HA 4.620 4.620 4.697 -0.077 RESID 35 (L): C 174.930 174.930 175.026 -0.096 RESID 35 (L): CA 55.150 55.150 53.886 1.264 RESID 35 (L): CB 44.760 44.760 43.533 1.227 RESID 35 (L): H 8.770 8.770 8.243 0.527 RESID 36 (I): N 119.690 119.690 124.249 -4.559 RESID 36 (I): HA 5.660 5.660 5.210 0.450 RESID 36 (I): C 172.620 172.620 174.873 -2.253 RESID 36 (I): CA 59.410 59.410 58.934 0.476 RESID 36 (I): CB 44.340 44.340 41.330 3.010 RESID 36 (I): H 8.390 8.390 8.555 -0.165 RESID 37 (K): N 126.230 126.230 128.975 -2.745 RESID 37 (K): HA 4.590 4.590 4.625 -0.035 RESID 37 (K): C 174.340 174.340 174.651 -0.311 RESID 37 (K): CA 57.050 57.050 54.187 2.863 RESID 37 (K): CB 36.860 36.860 32.789 4.071 RESID 37 (K): H 7.210 7.210 8.780 -1.570 RESID 38 (V): N 124.270 124.270 125.889 -1.619 RESID 38 (V): HA 4.920 4.920 4.756 0.164 RESID 38 (V): C 174.660 174.660 175.547 -0.887 RESID 38 (V): CA 61.420 61.420 60.964 0.456 RESID 38 (V): CB 35.020 35.020 32.827 2.193 RESID 38 (V): H 8.760 8.760 8.649 0.111 RESID 39 (E): N 114.800 114.800 128.694 -13.894 RESID 39 (E): HA 5.020 5.020 4.678 0.342 RESID 39 (E): C 175.680 175.680 175.738 -0.058 RESID 39 (E): CA 55.680 55.680 54.790 0.890 RESID 39 (E): CB 33.940 33.940 33.036 0.904 RESID 39 (E): H 9.210 9.210 9.109 0.101 RESID 40 (T): N 115.120 115.120 118.732 -3.612 RESID 40 (T): HA 5.180 5.180 4.988 0.192 RESID 40 (T): C 174.200 174.200 173.443 0.757 RESID 40 (T): CA 59.710 59.710 60.342 -0.632 RESID 40 (T): CB 71.270 71.270 69.355 1.915 RESID 40 (T): H 8.500 8.500 8.897 -0.397 RESID 41 (Q): N 119.850 119.850 128.332 -8.482 RESID 41 (Q): HA 4.990 4.990 5.037 -0.047 RESID 41 (Q): C 175.110 175.110 175.271 -0.161 RESID 41 (Q): CA 54.980 54.980 53.714 1.266 RESID 41 (Q): CB 29.780 29.780 31.290 -1.510 RESID 41 (Q): H 8.470 8.470 9.005 -0.535 RESID 42 (G): N 109.530 109.530 114.642 -5.112 RESID 42 (G): C 174.750 174.750 173.503 1.247 RESID 42 (G): CA 45.630 45.630 45.523 0.107 RESID 42 (G): H 7.890 7.890 8.232 -0.342 RESID 43 (A): N 123.850 123.850 123.162 0.688 RESID 43 (A): HA 4.170 4.170 4.587 -0.417 RESID 43 (A): C 169.490 169.490 177.080 -7.590 RESID 43 (A): CA 56.170 56.170 51.913 4.257 RESID 43 (A): CB 19.910 19.910 18.572 1.338 RESID 43 (A): H 8.730 8.730 8.061 0.669 RESID 44 (T): N 122.380 122.380 111.846 10.534 RESID 44 (T): HA 4.390 4.390 4.036 0.354 RESID 44 (T): C 174.260 174.260 174.377 -0.117 RESID 44 (T): CA 62.190 62.190 63.050 -0.860 RESID 44 (T): CB 70.080 70.080 67.733 2.348 RESID 44 (T): H 7.950 7.950 8.304 -0.354 RESID 45 (G): N 109.360 109.360 109.763 -0.403 RESID 45 (G): C 172.380 172.380 173.056 -0.676 RESID 45 (G): CA 45.510 45.510 44.491 1.019 RESID 45 (G): H 7.560 7.560 7.821 -0.261 RESID 46 (I): N 122.050 122.050 126.135 -4.085 RESID 46 (I): HA 4.780 4.780 4.422 0.358 RESID 46 (I): C 176.010 176.010 175.526 0.484 RESID 46 (I): CA 61.950 61.950 59.172 2.778 RESID 46 (I): CB 40.810 40.810 37.314 3.496 RESID 46 (I): H 8.480 8.480 8.495 -0.015 RESID 47 (E): N 109.160 109.160 127.350 -18.190 RESID 47 (E): HA 4.660 4.660 4.543 0.117 RESID 47 (E): C 174.750 174.750 175.502 -0.752 RESID 47 (E): CA 55.940 55.940 54.884 1.056 RESID 47 (E): CB 33.640 33.640 32.343 1.297 RESID 47 (E): H 9.000 9.000 8.570 0.430 RESID 48 (N): N 120.510 120.510 120.747 -0.237 RESID 48 (N): HA 4.230 4.230 4.323 -0.093 RESID 48 (N): C 173.090 173.090 173.590 -0.500 RESID 48 (N): CA 54.770 54.770 53.271 1.499 RESID 48 (N): CB 38.800 38.800 38.311 0.489 RESID 48 (N): H 8.930 8.930 8.859 0.071 RESID 49 (E): N 114.160 114.160 118.811 -4.651 RESID 49 (E): HA 3.890 3.890 4.254 -0.364 RESID 49 (E): C 177.780 177.780 176.091 1.689 RESID 49 (E): CA 57.870 57.870 56.445 1.425 RESID 49 (E): CB 31.900 31.900 29.969 1.931 RESID 49 (E): H 7.690 7.690 8.274 -0.584 RESID 50 (L): N 109.440 109.440 129.946 -20.506 RESID 50 (L): HA 4.680 4.680 4.501 0.179 RESID 50 (L): C 177.490 177.490 175.713 1.777 RESID 50 (L): CA 55.520 55.520 54.284 1.236 RESID 50 (L): CB 43.440 43.440 42.078 1.363 RESID 50 (L): H 9.560 9.560 9.587 -0.027 RESID 51 (T): N 117.490 117.490 121.074 -3.584 RESID 51 (T): HA 4.420 4.420 4.376 0.044 RESID 51 (T): C 175.010 175.010 175.653 -0.643 RESID 51 (T): CA 61.230 61.230 60.817 0.413 RESID 51 (T): CB 72.860 72.860 70.439 2.421 RESID 51 (T): H 9.380 9.380 8.025 1.355 RESID 52 (E): N 120.490 120.490 122.645 -2.155 RESID 52 (E): HA 3.860 3.860 3.820 0.040 RESID 52 (E): C 178.660 178.660 178.515 0.145 RESID 52 (E): CA 61.130 61.130 60.192 0.938 RESID 52 (E): CB 30.280 30.280 29.472 0.808 RESID 52 (E): H 8.910 8.910 8.886 0.024 RESID 53 (K): N 118.660 118.660 118.528 0.132 RESID 53 (K): HA 4.020 4.020 4.017 0.003 RESID 53 (K): C 178.190 178.190 179.008 -0.818 RESID 53 (K): CA 60.390 60.390 58.963 1.427 RESID 53 (K): CB 33.210 33.210 31.750 1.460 RESID 53 (K): H 7.890 7.890 8.009 -0.119 RESID 54 (D): N 118.400 118.400 120.250 -1.850 RESID 54 (D): HA 4.200 4.200 4.451 -0.251 RESID 54 (D): C 169.070 169.070 178.730 -9.660 RESID 54 (D): CA 58.300 58.300 57.464 0.836 RESID 54 (D): CB 43.110 43.110 40.862 2.248 RESID 54 (D): H 7.440 7.440 7.679 -0.239 RESID 55 (V): N 118.420 118.420 119.790 -1.370 RESID 55 (V): HA 3.520 3.520 3.622 -0.102 RESID 55 (V): C 176.980 176.980 177.019 -0.039 RESID 55 (V): CA 66.950 66.950 66.462 0.488 RESID 55 (V): CB 32.360 32.360 31.683 0.677 RESID 55 (V): H 8.150 8.150 7.918 0.232 RESID 56 (N): N 117.100 117.100 116.149 0.951 RESID 56 (N): HA 4.410 4.410 4.521 -0.111 RESID 56 (N): C 177.330 177.330 177.506 -0.176 RESID 56 (N): CA 57.170 57.170 55.734 1.436 RESID 56 (N): CB 39.930 39.930 38.927 1.003 RESID 56 (N): H 8.000 8.000 8.163 -0.163 RESID 57 (I): N 115.580 115.580 118.825 -3.245 RESID 57 (I): HA 3.950 3.950 4.045 -0.095 RESID 57 (I): C 176.980 176.980 177.255 -0.275 RESID 57 (I): CA 63.240 63.240 62.456 0.784 RESID 57 (I): CB 39.890 39.890 38.035 1.855 RESID 57 (I): H 7.600 7.600 7.591 0.009 RESID 58 (G): N 124.080 124.080 106.670 17.410 RESID 58 (G): C 173.190 173.190 174.683 -1.493 RESID 58 (G): CA 47.110 47.110 45.005 2.105 RESID 58 (G): H 7.630 7.630 8.147 -0.517 RESID 59 (E): N 123.240 123.240 124.447 -1.207 RESID 59 (E): HA 4.240 4.240 4.420 -0.180 RESID 59 (E): C 176.750 176.750 176.149 0.601 RESID 59 (E): CA 59.830 59.830 57.788 2.042 RESID 59 (E): CB 33.100 33.100 30.755 2.345 RESID 59 (E): H 9.350 9.350 8.636 0.714 RESID 60 (V): N 114.370 114.370 114.869 -0.499 RESID 60 (V): HA 4.410 4.410 5.138 -0.728 RESID 60 (V): C 170.270 170.270 174.617 -4.347 RESID 60 (V): CA 60.710 60.710 59.765 0.945 RESID 60 (V): CB 35.150 35.150 33.390 1.760 RESID 60 (V): H 7.640 7.640 7.269 0.371 RESID 61 (V): N 125.780 125.780 125.208 0.572 RESID 61 (V): HA 4.970 4.970 5.170 -0.200 RESID 61 (V): C 174.450 174.450 175.190 -0.740 RESID 61 (V): CA 60.260 60.260 59.687 0.573 RESID 61 (V): CB 34.710 34.710 33.749 0.961 RESID 61 (V): H 8.290 8.290 9.030 -0.740 RESID 62 (I): N 124.740 124.740 126.050 -1.310 RESID 62 (I): HA 4.820 4.820 4.505 0.315 RESID 62 (I): C 175.020 175.020 174.388 0.632 RESID 62 (I): CA 60.490 60.490 60.251 0.239 RESID 62 (I): CB 42.560 42.560 39.656 2.904 RESID 62 (I): H 8.580 8.580 8.554 0.026 RESID 63 (F): N 109.510 109.510 127.264 -17.754 RESID 63 (F): HA 5.490 5.490 5.060 0.430 RESID 63 (F): C 173.600 173.600 174.448 -0.848 RESID 63 (F): CA 53.020 53.020 55.743 -2.723 RESID 63 (F): CB 40.150 40.150 39.742 0.408 RESID 63 (F): H 9.320 9.320 9.384 -0.064 RESID 64 (A): N 112.790 112.790 128.934 -16.144 RESID 64 (A): HA 5.430 5.430 5.323 0.107 RESID 64 (A): C 175.040 175.040 176.517 -1.477 RESID 64 (A): CA 50.740 50.740 50.552 0.188 RESID 64 (A): CB 19.690 19.690 18.780 0.910 RESID 64 (A): H 8.840 8.840 8.424 0.416 RESID 65 (V): N 110.260 110.260 119.195 -8.935 RESID 65 (V): HA 5.690 5.690 4.704 0.986 RESID 65 (V): C 175.380 175.380 173.956 1.424 RESID 65 (V): CA 59.060 59.060 60.331 -1.272 RESID 65 (V): CB 38.800 38.800 35.229 3.571 RESID 65 (V): H 8.080 8.080 8.114 -0.034 RESID 66 (D): N 119.250 119.250 118.083 1.167 RESID 66 (D): HA 4.870 4.870 4.806 0.064 RESID 66 (D): C 175.600 175.600 175.790 -0.190 RESID 66 (D): CA 53.780 53.780 55.199 -1.419 RESID 66 (D): CB 42.910 42.910 43.860 -0.950 RESID 66 (D): H 7.760 7.760 8.881 -1.121 RESID 67 (T): N 112.330 112.330 115.143 -2.813 RESID 67 (T): HA 4.510 4.510 4.489 0.021 RESID 67 (T): C 172.370 172.370 173.533 -1.163 RESID 67 (T): CA 59.650 59.650 60.726 -1.076 RESID 67 (T): CB 70.230 70.230 70.134 0.096 RESID 67 (T): H 7.070 7.070 8.037 -0.967 RESID 68 (K): N 121.380 121.380 121.308 0.072 RESID 68 (K): HA 4.080 4.080 4.350 -0.270 RESID 68 (K): C 176.250 176.250 175.451 0.799 RESID 68 (K): CA 57.470 57.470 55.807 1.663 RESID 68 (K): CB 34.020 34.020 32.977 1.043 RESID 68 (K): H 7.540 7.540 8.198 -0.658 RESID 69 (V): N 125.310 125.310 120.473 4.837 RESID 69 (V): HA 3.320 3.320 4.412 -1.092 RESID 69 (V): C 175.890 175.890 175.771 0.119 RESID 69 (V): CA 64.110 64.110 61.153 2.957 RESID 69 (V): CB 33.810 33.810 33.118 0.692 RESID 69 (V): H 8.320 8.320 8.021 0.299 RESID 70 (R): N 111.240 111.240 128.914 -17.674 RESID 70 (R): HA 4.160 4.160 4.175 -0.015 RESID 70 (R): C 177.030 177.030 177.273 -0.243 RESID 70 (R): CA 57.630 57.630 59.072 -1.442 RESID 70 (R): CB 31.440 31.440 31.026 0.414 RESID 70 (R): H 9.580 9.580 9.614 -0.034 RESID 71 (N): N 120.660 120.660 117.204 3.456 RESID 71 (N): HA 4.670 4.670 4.715 -0.045 RESID 71 (N): C 177.530 177.530 176.964 0.566 RESID 71 (N): CA 54.770 54.770 54.988 -0.218 RESID 71 (N): CB 37.130 37.130 37.793 -0.663 RESID 71 (N): H 9.170 9.170 8.745 0.425 RESID 72 (K): N 120.730 120.730 120.854 -0.124 RESID 72 (K): HA 4.010 4.010 4.602 -0.592 RESID 72 (K): C 177.790 177.790 178.011 -0.221 RESID 72 (K): CA 59.910 59.910 59.214 0.696 RESID 72 (K): CB 33.260 33.260 31.093 2.167 RESID 72 (K): H 8.400 8.400 8.370 0.030 RESID 73 (E): N 122.670 122.670 118.425 4.245 RESID 73 (E): HA 4.160 4.160 3.913 0.247 RESID 73 (E): C 177.620 177.620 177.715 -0.095 RESID 73 (E): CA 60.380 60.380 59.075 1.305 RESID 73 (E): CB 28.660 28.660 28.940 -0.280 RESID 73 (E): H 9.960 9.960 7.857 2.103 RESID 74 (R): N 117.370 117.370 117.429 -0.059 RESID 74 (R): HA 3.770 3.770 4.085 -0.315 RESID 74 (R): C 177.380 177.380 177.127 0.253 RESID 74 (R): CA 59.010 59.010 57.540 1.470 RESID 74 (R): CB 32.720 32.720 30.233 2.487 RESID 74 (R): H 6.830 6.830 7.785 -0.955 RESID 75 (F): N 112.920 112.920 117.388 -4.468 RESID 75 (F): HA 4.280 4.280 4.517 -0.237 RESID 75 (F): C 174.870 174.870 175.904 -1.034 RESID 75 (F): CA 57.370 57.370 59.207 -1.837 RESID 75 (F): CB 39.380 39.380 39.180 0.200 RESID 75 (F): H 7.670 7.670 7.157 0.513 RESID 76 (D): N 121.780 121.780 119.308 2.472 RESID 76 (D): HA 4.380 4.380 4.512 -0.132 RESID 76 (D): C 177.380 177.380 177.129 0.251 RESID 76 (D): CA 57.700 57.700 56.284 1.416 RESID 76 (D): CB 41.270 41.270 41.245 0.025 RESID 76 (D): H 7.210 7.210 8.221 -1.011 RESID 77 (G): N 111.910 111.910 111.112 0.798 RESID 77 (G): C 174.310 174.310 174.290 0.020 RESID 77 (G): CA 46.290 46.290 44.970 1.320 RESID 77 (G): H 8.920 8.920 8.438 0.482 RESID 78 (K): N 117.910 117.910 120.120 -2.210 RESID 78 (K): HA 4.540 4.540 4.934 -0.394 RESID 78 (K): C 175.910 175.910 175.904 0.006 RESID 78 (K): CA 53.410 53.410 54.697 -1.287 RESID 78 (K): CB 32.780 32.780 34.830 -2.050 RESID 78 (K): H 7.700 7.700 7.858 -0.158 RESID 79 (V): N 124.500 124.500 122.452 2.048 RESID 79 (V): HA 3.850 3.850 4.352 -0.502 RESID 79 (V): C 174.140 174.140 174.754 -0.614 RESID 79 (V): CA 64.810 64.810 61.841 2.969 RESID 79 (V): CB 32.390 32.390 30.677 1.713 RESID 79 (V): H 8.890 8.890 8.594 0.296 RESID 80 (V): N 125.810 125.810 123.045 2.765 RESID 80 (V): HA 4.690 4.690 5.251 -0.561 RESID 80 (V): C 175.270 175.270 174.444 0.826 RESID 80 (V): CA 60.670 60.670 58.836 1.834 RESID 80 (V): CB 35.970 35.970 35.324 0.646 RESID 80 (V): H 7.860 7.860 8.083 -0.223 RESID 81 (L): N 110.550 110.550 124.519 -13.969 RESID 81 (L): HA 4.490 4.490 4.796 -0.306 RESID 81 (L): C 173.930 173.930 175.008 -1.078 RESID 81 (L): CA 54.410 54.410 54.195 0.215 RESID 81 (L): CB 45.100 45.100 46.120 -1.020 RESID 81 (L): H 8.790 8.790 9.154 -0.364 RESID 82 (E): N 111.070 111.070 127.724 -16.654 RESID 82 (E): HA 5.460 5.460 5.002 0.458 RESID 82 (E): C 175.440 175.440 175.461 -0.021 RESID 82 (E): CA 56.010 56.010 55.148 0.862 RESID 82 (E): CB 32.100 32.100 30.837 1.263 RESID 82 (E): H 8.750 8.750 8.739 0.011 RESID 83 (V): N 119.980 119.980 121.608 -1.628 RESID 83 (V): HA 4.950 4.950 4.753 0.197 RESID 83 (V): C 172.120 172.120 173.195 -1.075 RESID 83 (V): CA 58.760 58.760 57.980 0.780 RESID 83 (V): CB 34.570 34.570 33.438 1.132 RESID 83 (V): H 9.390 9.390 8.693 0.697 RESID 84 (P): HA 4.740 4.740 4.746 -0.006 RESID 84 (P): C 178.300 178.300 178.167 0.133 RESID 84 (P): CA 63.330 63.330 62.549 0.781 RESID 84 (P): CB 33.430 33.430 32.077 1.353 RESID 85 (V): N 122.390 122.390 123.720 -1.330 RESID 85 (V): HA 3.320 3.320 3.805 -0.485 RESID 85 (V): C 174.190 174.190 176.585 -2.395 RESID 85 (V): CA 66.540 66.540 64.569 1.971 RESID 85 (V): CB 32.970 32.970 31.945 1.025 RESID 85 (V): H 7.240 7.240 8.202 -0.962 RESID 86 (S): N 125.590 125.590 113.603 11.987 RESID 86 (S): HA 4.020 4.020 4.303 -0.283 RESID 86 (S): C 176.940 176.940 175.476 1.464 RESID 86 (S): CA 60.200 60.200 60.748 -0.548 RESID 86 (S): CB 64.060 64.060 63.242 0.818 RESID 86 (S): H 7.600 7.600 8.359 -0.759 RESID 87 (A): N 125.200 125.200 124.329 0.871 RESID 87 (A): HA 4.280 4.280 4.271 0.009 RESID 87 (A): C 177.370 177.370 176.117 1.253 RESID 87 (A): CA 57.600 57.600 56.213 1.387 RESID 87 (A): CB 16.620 16.620 16.674 -0.054 RESID 87 (A): H 7.870 7.870 7.671 0.199 RESID 88 (P): HA 4.000 4.000 4.342 -0.342 RESID 88 (P): C 175.090 175.090 176.854 -1.764 RESID 88 (P): CA 65.410 65.410 64.501 0.909 RESID 88 (P): CB 32.130 32.130 31.034 1.096 RESID 89 (I): N 114.700 114.700 117.281 -2.581 RESID 89 (I): HA 3.310 3.310 3.866 -0.556 RESID 89 (I): C 177.850 177.850 177.501 0.349 RESID 89 (I): CA 66.320 66.320 64.038 2.282 RESID 89 (I): CB 38.790 38.790 37.954 0.836 RESID 89 (I): H 6.300 6.300 7.354 -1.054 RESID 90 (K): N 118.530 118.530 118.769 -0.239 RESID 90 (K): HA 4.060 4.060 4.307 -0.247 RESID 90 (K): C 177.390 177.390 178.196 -0.806 RESID 90 (K): CA 59.710 59.710 57.942 1.768 RESID 90 (K): CB 33.940 33.940 33.880 0.060 RESID 90 (K): H 7.440 7.440 7.574 -0.134 RESID 91 (D): N 114.670 114.670 121.995 -7.325 RESID 91 (D): HA 4.530 4.530 4.798 -0.268 RESID 91 (D): C 174.350 174.350 175.671 -1.321 RESID 91 (D): CA 55.120 55.120 54.255 0.865 RESID 91 (D): CB 41.530 41.530 39.952 1.578 RESID 91 (D): H 7.700 7.700 8.185 -0.485 RESID 92 (A): N 111.350 111.350 123.236 -11.886 RESID 92 (A): HA 3.830 3.830 3.971 -0.141 RESID 92 (A): C 169.330 169.330 179.168 -9.838 RESID 92 (A): CA 57.220 57.220 55.668 1.552 RESID 92 (A): CB 20.700 20.700 18.602 2.098 RESID 92 (A): H 8.860 8.860 7.597 1.263 RESID 93 (E): N 117.860 117.860 116.735 1.125 RESID 93 (E): HA 3.860 3.860 3.950 -0.090 RESID 93 (E): C 177.970 177.970 178.844 -0.874 RESID 93 (E): CA 61.240 61.240 59.114 2.126 RESID 93 (E): CB 30.570 30.570 28.860 1.710 RESID 93 (E): H 8.520 8.520 8.852 -0.332 RESID 94 (K): N 119.790 119.790 120.367 -0.577 RESID 94 (K): HA 3.930 3.930 4.149 -0.219 RESID 94 (K): C 169.840 169.840 179.107 -9.267 RESID 94 (K): CA 60.600 60.600 58.923 1.677 RESID 94 (K): CB 33.550 33.550 32.364 1.187 RESID 94 (K): H 7.670 7.670 7.354 0.316 RESID 95 (V): N 118.850 118.850 120.358 -1.508 RESID 95 (V): HA 3.590 3.590 3.601 -0.011 RESID 95 (V): C 176.620 176.620 178.092 -1.472 RESID 95 (V): CA 67.220 67.220 66.533 0.687 RESID 95 (V): CB 32.880 32.880 31.743 1.137 RESID 95 (V): H 7.150 7.150 8.181 -1.031 RESID 96 (I): N 119.120 119.120 120.275 -1.155 RESID 96 (I): HA 3.380 3.380 3.537 -0.157 RESID 96 (I): C 177.750 177.750 178.003 -0.253 RESID 96 (I): CA 67.190 67.190 65.676 1.514 RESID 96 (I): CB 38.440 38.440 37.451 0.989 RESID 96 (I): H 8.380 8.380 8.235 0.145 RESID 97 (N): N 117.000 117.000 118.033 -1.033 RESID 97 (N): HA 4.420 4.420 4.462 -0.042 RESID 97 (N): C 178.380 178.380 177.673 0.707 RESID 97 (N): CA 57.430 57.430 56.521 0.909 RESID 97 (N): CB 39.030 39.030 38.471 0.559 RESID 97 (N): H 8.730 8.730 8.206 0.524 RESID 98 (A): N 123.790 123.790 122.871 0.919 RESID 98 (A): HA 4.100 4.100 4.151 -0.051 RESID 98 (A): C 169.600 169.600 179.139 -9.539 RESID 98 (A): CA 55.890 55.890 54.865 1.025 RESID 98 (A): CB 18.850 18.850 18.210 0.640 RESID 98 (A): H 7.950 7.950 8.138 -0.188 RESID 99 (A): N 122.120 122.120 120.949 1.171 RESID 99 (A): HA 3.930 3.930 4.024 -0.094 RESID 99 (A): C 178.700 178.700 180.090 -1.390 RESID 99 (A): CA 55.920 55.920 54.685 1.235 RESID 99 (A): CB 18.960 18.960 18.552 0.408 RESID 99 (A): H 7.930 7.930 7.653 0.277 RESID 100 (L): N 115.870 115.870 118.970 -3.100 RESID 100 (L): HA 3.900 3.900 4.050 -0.150 RESID 100 (L): C 169.150 169.150 178.637 -9.487 RESID 100 (L): CA 58.140 58.140 57.260 0.880 RESID 100 (L): CB 41.730 41.730 41.556 0.174 RESID 100 (L): H 8.220 8.220 7.734 0.486 RESID 101 (A): N 120.410 120.410 121.265 -0.855 RESID 101 (A): HA 4.100 4.100 4.131 -0.031 RESID 101 (A): C 169.730 169.730 179.446 -9.716 RESID 101 (A): CA 55.680 55.680 54.835 0.845 RESID 101 (A): CB 18.860 18.860 18.063 0.797 RESID 101 (A): H 7.970 7.970 8.181 -0.211 RESID 102 (L): N 115.090 115.090 117.735 -2.645 RESID 102 (L): HA 4.120 4.120 4.138 -0.018 RESID 102 (L): C 169.060 169.060 177.763 -8.703 RESID 102 (L): CA 57.870 57.870 57.250 0.620 RESID 102 (L): CB 43.730 43.730 42.092 1.638 RESID 102 (L): H 7.330 7.330 7.582 -0.252 RESID 103 (I): N 110.170 110.170 113.601 -3.431 RESID 103 (I): HA 4.430 4.430 4.161 0.269 RESID 103 (I): C 176.670 176.670 177.304 -0.634 RESID 103 (I): CA 62.520 62.520 63.204 -0.684 RESID 103 (I): CB 40.020 40.020 38.706 1.314 RESID 103 (I): H 7.140 7.140 7.423 -0.283 RESID 104 (D): N 122.560 122.560 119.387 3.173 RESID 104 (D): HA 4.650 4.650 4.633 0.017 RESID 104 (D): C 176.670 176.670 176.232 0.438 RESID 104 (D): CA 56.220 56.220 55.965 0.255 RESID 104 (D): CB 42.080 42.080 41.664 0.416 RESID 104 (D): H 8.000 8.000 8.272 -0.272 RESID 105 (E): N 120.750 120.750 115.313 5.437 RESID 105 (E): HA 4.300 4.300 4.056 0.244 RESID 105 (E): C 175.470 175.470 175.449 0.021 RESID 105 (E): CA 57.640 57.640 57.533 0.107 RESID 105 (E): CB 30.870 30.870 27.522 3.348 RESID 105 (E): H 8.030 8.030 7.876 0.154 N HA C CA CB H RESID 3 (R): -2.704 0.564 -0.493 -2.486 -1.181 -0.364 RESID 4 (K): -5.823 0.213 -0.942 1.644 2.556 0.673 RESID 5 (I): -0.893 -0.331 0.831 1.102 0.684 -0.121 RESID 6 (I): -3.082 0.445 0.154 2.309 2.843 -0.356 RESID 7 (A): -6.515 0.854 -0.975 1.033 3.018 -0.198 RESID 8 (V): -3.838 0.631 0.294 0.159 2.509 0.558 RESID 9 (T): -2.338 0.173 -0.653 -0.125 1.402 -0.332 RESID 10 (A): -7.686 -0.612 -0.446 3.254 1.537 -0.834 RESID 11 (C): 0.945 0.382 0.511 -0.745 -0.051 -0.127 RESID 12 (A): -16.944 -0.017 -9.644 0.485 1.286 1.850 RESID 13 (T): -5.006 0.359 -0.737 -2.775 1.741 0.182 RESID 14 (G): 1.384 ----- -0.042 2.667 ----- 0.156 RESID 15 (V): -5.489 0.164 -0.206 -0.216 1.896 -0.147 RESID 16 (A): 2.400 0.299 -8.951 1.538 0.905 0.110 RESID 17 (H): ----- 0.058 -0.516 0.955 2.102 ----- RESID 18 (T): -1.389 -0.574 0.013 -0.022 0.645 -0.297 RESID 19 (Y): 0.907 -0.098 0.243 1.459 1.104 -0.342 RESID 20 (M): 0.664 0.136 -8.412 1.349 1.814 0.231 RESID 21 (A): 0.572 -0.044 -0.275 1.440 1.598 0.029 RESID 22 (A): -0.173 -0.002 -10.938 1.782 1.442 -0.307 RESID 23 (Q): -1.922 -0.056 -0.036 0.945 0.820 0.664 RESID 24 (A): -1.146 0.110 -8.009 0.868 1.174 -0.342 RESID 25 (L): -1.469 -0.216 -0.402 1.599 1.445 -0.585 RESID 26 (K): -0.177 -0.108 -9.416 2.023 1.309 0.265 RESID 27 (K): 1.286 -0.106 -9.415 1.933 1.727 0.383 RESID 28 (G): 18.364 ----- -1.172 0.777 ----- 0.408 RESID 29 (A): -1.932 -0.258 -10.708 1.834 0.547 0.515 RESID 30 (K): -0.381 0.123 -8.717 1.195 0.860 -0.216 RESID 31 (K): 1.072 -0.049 -0.382 1.502 0.736 0.152 RESID 32 (M): 0.132 -0.173 -1.447 2.181 4.531 -0.776 RESID 33 (G): 17.164 ----- 1.261 1.774 ----- -0.433 RESID 34 (N): -2.157 0.140 -0.776 0.519 0.458 -0.241 RESID 35 (L): -0.615 -0.077 -0.096 1.264 1.227 0.527 RESID 36 (I): -4.559 0.450 -2.253 0.476 3.010 -0.165 RESID 37 (K): -2.745 -0.035 -0.311 2.863 4.071 -1.570 RESID 38 (V): -1.619 0.164 -0.887 0.456 2.193 0.111 RESID 39 (E): -13.894 0.342 -0.058 0.890 0.904 0.101 RESID 40 (T): -3.612 0.192 0.757 -0.632 1.915 -0.397 RESID 41 (Q): -8.482 -0.047 -0.161 1.266 -1.510 -0.535 RESID 42 (G): -5.112 ----- 1.247 0.107 ----- -0.342 RESID 43 (A): 0.688 -0.417 -7.590 4.257 1.338 0.669 RESID 44 (T): 10.534 0.354 -0.117 -0.860 2.348 -0.354 RESID 45 (G): -0.403 ----- -0.676 1.019 ----- -0.261 RESID 46 (I): -4.085 0.358 0.484 2.778 3.496 -0.015 RESID 47 (E): -18.190 0.117 -0.752 1.056 1.297 0.430 RESID 48 (N): -0.237 -0.093 -0.500 1.499 0.489 0.071 RESID 49 (E): -4.651 -0.364 1.689 1.425 1.931 -0.584 RESID 50 (L): -20.506 0.179 1.777 1.236 1.363 -0.027 RESID 51 (T): -3.584 0.044 -0.643 0.413 2.421 1.355 RESID 52 (E): -2.155 0.040 0.145 0.938 0.808 0.024 RESID 53 (K): 0.132 0.003 -0.818 1.427 1.460 -0.119 RESID 54 (D): -1.850 -0.251 -9.660 0.836 2.248 -0.239 RESID 55 (V): -1.370 -0.102 -0.039 0.488 0.677 0.232 RESID 56 (N): 0.951 -0.111 -0.176 1.436 1.003 -0.163 RESID 57 (I): -3.245 -0.095 -0.275 0.784 1.855 0.009 RESID 58 (G): 17.410 ----- -1.493 2.105 ----- -0.517 RESID 59 (E): -1.207 -0.180 0.601 2.042 2.345 0.714 RESID 60 (V): -0.499 -0.728 -4.347 0.945 1.760 0.371 RESID 61 (V): 0.572 -0.200 -0.740 0.573 0.961 -0.740 RESID 62 (I): -1.310 0.315 0.632 0.239 2.904 0.026 RESID 63 (F): -17.754 0.430 -0.848 -2.723 0.408 -0.064 RESID 64 (A): -16.144 0.107 -1.477 0.188 0.910 0.416 RESID 65 (V): -8.935 0.986 1.424 -1.272 3.571 -0.034 RESID 66 (D): 1.167 0.064 -0.190 -1.419 -0.950 -1.121 RESID 67 (T): -2.813 0.021 -1.163 -1.076 0.096 -0.967 RESID 68 (K): 0.072 -0.270 0.799 1.663 1.043 -0.658 RESID 69 (V): 4.837 -1.092 0.119 2.957 0.692 0.299 RESID 70 (R): -17.674 -0.015 -0.243 -1.442 0.414 -0.034 RESID 71 (N): 3.456 -0.045 0.566 -0.218 -0.663 0.425 RESID 72 (K): -0.124 -0.592 -0.221 0.696 2.167 0.030 RESID 73 (E): 4.245 0.247 -0.095 1.305 -0.280 2.103 RESID 74 (R): -0.059 -0.315 0.253 1.470 2.487 -0.955 RESID 75 (F): -4.468 -0.237 -1.034 -1.837 0.200 0.513 RESID 76 (D): 2.472 -0.132 0.251 1.416 0.025 -1.011 RESID 77 (G): 0.798 ----- 0.020 1.320 ----- 0.482 RESID 78 (K): -2.210 -0.394 0.006 -1.287 -2.050 -0.158 RESID 79 (V): 2.048 -0.502 -0.614 2.969 1.713 0.296 RESID 80 (V): 2.765 -0.561 0.826 1.834 0.646 -0.223 RESID 81 (L): -13.969 -0.306 -1.078 0.215 -1.020 -0.364 RESID 82 (E): -16.654 0.458 -0.021 0.862 1.263 0.011 RESID 83 (V): -1.628 0.197 -1.075 0.780 1.132 0.697 RESID 84 (P): ----- -0.006 0.133 0.781 1.353 ----- RESID 85 (V): -1.330 -0.485 -2.395 1.971 1.025 -0.962 RESID 86 (S): 11.987 -0.283 1.464 -0.548 0.818 -0.759 RESID 87 (A): 0.871 0.009 1.253 1.387 -0.054 0.199 RESID 88 (P): ----- -0.342 -1.764 0.909 1.096 ----- RESID 89 (I): -2.581 -0.556 0.349 2.282 0.836 -1.054 RESID 90 (K): -0.239 -0.247 -0.806 1.768 0.060 -0.134 RESID 91 (D): -7.325 -0.268 -1.321 0.865 1.578 -0.485 RESID 92 (A): -11.886 -0.141 -9.838 1.552 2.098 1.263 RESID 93 (E): 1.125 -0.090 -0.874 2.126 1.710 -0.332 RESID 94 (K): -0.577 -0.219 -9.267 1.677 1.187 0.316 RESID 95 (V): -1.508 -0.011 -1.472 0.687 1.137 -1.031 RESID 96 (I): -1.155 -0.157 -0.253 1.514 0.989 0.145 RESID 97 (N): -1.033 -0.042 0.707 0.909 0.559 0.524 RESID 98 (A): 0.919 -0.051 -9.539 1.025 0.640 -0.188 RESID 99 (A): 1.171 -0.094 -1.390 1.235 0.408 0.277 RESID 100 (L): -3.100 -0.150 -9.487 0.880 0.174 0.486 RESID 101 (A): -0.855 -0.031 -9.716 0.845 0.797 -0.211 RESID 102 (L): -2.645 -0.018 -8.703 0.620 1.638 -0.252 RESID 103 (I): -3.431 0.269 -0.634 -0.684 1.314 -0.283 RESID 104 (D): 3.173 0.017 0.438 0.255 0.416 -0.272 RESID 105 (E): 5.437 0.244 0.021 0.107 3.348 0.154 DATA CS_STAT_INFO N RMS: 6.844 ppm Count: 101 Average Difference: 1.906 +/- 6.606 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 111 Average Difference: 0.022 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.878 ppm Count: 104 Average Difference: 1.736 +/- 3.485 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 104 Average Difference: -0.896 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 97 Average Difference: -1.247 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 101 Average Difference: 0.045 +/- 0.579 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 117.627 3.323 RESID 2 (K): HA 4.330 4.330 4.018 0.312 RESID 2 (K): C 176.040 176.040 175.065 0.975 RESID 2 (K): CA 57.850 57.850 56.653 1.198 RESID 2 (K): CB 33.480 33.480 31.037 2.443 RESID 2 (K): H 8.220 8.220 8.327 -0.107 RESID 3 (R): N 120.340 120.340 119.633 0.707 RESID 3 (R): HA 4.660 4.660 4.112 0.548 RESID 3 (R): C 175.960 175.960 176.513 -0.553 RESID 3 (R): CA 53.810 53.810 56.368 -2.558 RESID 3 (R): CB 29.710 29.710 30.397 -0.687 RESID 3 (R): H 8.220 8.220 7.935 0.285 RESID 4 (K): N 121.540 121.540 127.023 -5.483 RESID 4 (K): HA 4.770 4.770 4.711 0.059 RESID 4 (K): C 174.820 174.820 175.988 -1.168 RESID 4 (K): CA 57.230 57.230 55.812 1.418 RESID 4 (K): CB 33.800 33.800 31.566 2.234 RESID 4 (K): H 8.880 8.880 8.511 0.369 RESID 5 (I): N 125.030 125.030 126.024 -0.994 RESID 5 (I): HA 4.530 4.530 4.812 -0.282 RESID 5 (I): C 175.420 175.420 174.497 0.923 RESID 5 (I): CA 61.120 61.120 59.992 1.127 RESID 5 (I): CB 41.880 41.880 41.664 0.216 RESID 5 (I): H 8.760 8.760 9.077 -0.317 RESID 6 (I): N 119.270 119.270 121.404 -2.134 RESID 6 (I): HA 5.440 5.440 5.225 0.215 RESID 6 (I): C 173.880 173.880 173.639 0.241 RESID 6 (I): CA 60.480 60.480 58.092 2.388 RESID 6 (I): CB 42.120 42.120 40.279 1.841 RESID 6 (I): H 8.110 8.110 8.301 -0.191 RESID 7 (A): N 122.330 122.330 127.615 -5.285 RESID 7 (A): HA 5.780 5.780 4.797 0.983 RESID 7 (A): C 173.950 173.950 174.800 -0.850 RESID 7 (A): CA 51.280 51.280 50.608 0.672 RESID 7 (A): CB 25.930 25.930 23.013 2.917 RESID 7 (A): H 8.790 8.790 9.058 -0.268 RESID 8 (V): N 119.860 119.860 122.682 -2.822 RESID 8 (V): HA 5.190 5.190 4.668 0.522 RESID 8 (V): C 175.590 175.590 175.134 0.456 RESID 8 (V): CA 61.340 61.340 60.895 0.445 RESID 8 (V): CB 36.650 36.650 34.101 2.549 RESID 8 (V): H 8.950 8.950 8.373 0.577 RESID 9 (T): N 116.320 116.320 120.004 -3.684 RESID 9 (T): HA 5.500 5.500 5.300 0.200 RESID 9 (T): C 172.920 172.920 173.588 -0.668 RESID 9 (T): CA 59.470 59.470 59.603 -0.133 RESID 9 (T): CB 71.510 71.510 69.580 1.930 RESID 9 (T): H 8.860 8.860 8.802 0.058 RESID 10 (A): N 121.780 121.780 128.688 -6.908 RESID 10 (A): HA 4.800 4.800 5.457 -0.657 RESID 10 (A): C 174.680 174.680 175.734 -1.054 RESID 10 (A): CA 54.300 54.300 50.420 3.880 RESID 10 (A): CB 22.940 22.940 23.376 -0.436 RESID 10 (A): H 7.710 7.710 9.033 -1.323 RESID 11 (C): N 121.780 121.780 119.655 2.125 RESID 11 (C): HA 5.160 5.160 4.622 0.538 RESID 11 (C): C 174.700 174.700 172.957 1.743 RESID 11 (C): CA 57.150 57.150 58.679 -1.529 RESID 11 (C): CB 30.830 30.830 31.092 -0.262 RESID 11 (C): H 8.140 8.140 8.191 -0.051 RESID 12 (A): N 113.900 113.900 129.503 -15.603 RESID 12 (A): HA 4.220 4.220 4.613 -0.393 RESID 12 (A): C 168.950 168.950 178.170 -9.220 RESID 12 (A): CA 55.270 55.270 53.825 1.445 RESID 12 (A): CB 20.320 20.320 19.631 0.689 RESID 12 (A): H 10.630 10.630 9.158 1.472 RESID 13 (T): N 109.490 109.490 112.946 -3.456 RESID 13 (T): HA 4.390 4.390 4.186 0.204 RESID 13 (T): C 174.870 174.870 176.233 -1.363 RESID 13 (T): CA 62.910 62.910 64.062 -1.152 RESID 13 (T): CB 70.640 70.640 69.338 1.302 RESID 13 (T): H 8.180 8.180 8.436 -0.256 RESID 14 (G): N 111.450 111.450 110.332 1.118 RESID 14 (G): C 173.680 173.680 173.924 -0.244 RESID 14 (G): CA 47.050 47.050 44.197 2.853 RESID 14 (G): H 7.880 7.880 7.790 0.090 RESID 15 (V): N 119.530 119.530 125.941 -6.411 RESID 15 (V): HA 4.110 4.110 3.681 0.429 RESID 15 (V): C 176.860 176.860 177.878 -1.018 RESID 15 (V): CA 64.740 64.740 65.461 -0.721 RESID 15 (V): CB 33.690 33.690 31.645 2.045 RESID 15 (V): H 8.250 8.250 8.476 -0.226 RESID 16 (A): N 123.230 123.230 120.186 3.044 RESID 16 (A): HA 4.230 4.230 4.103 0.127 RESID 16 (A): C 170.610 170.610 179.135 -8.525 RESID 16 (A): CA 56.280 56.280 54.602 1.678 RESID 16 (A): CB 19.320 19.320 18.312 1.008 RESID 16 (A): H 8.430 8.430 8.483 -0.053 RESID 17 (H): HA 4.380 4.380 4.264 0.116 RESID 17 (H): C 177.260 177.260 177.596 -0.336 RESID 17 (H): CA 60.060 60.060 58.853 1.207 RESID 17 (H): CB 31.990 31.990 29.681 2.308 RESID 18 (T): N 115.830 115.830 116.955 -1.125 RESID 18 (T): HA 3.540 3.540 3.983 -0.443 RESID 18 (T): C 176.690 176.690 176.180 0.510 RESID 18 (T): CA 67.700 67.700 67.345 0.355 RESID 18 (T): CB 69.550 69.550 68.304 1.246 RESID 18 (T): H 7.590 7.590 7.707 -0.117 RESID 19 (Y): N 121.050 121.050 120.464 0.586 RESID 19 (Y): HA 4.340 4.340 4.365 -0.025 RESID 19 (Y): C 178.420 178.420 177.732 0.688 RESID 19 (Y): CA 61.220 61.220 61.425 -0.205 RESID 19 (Y): CB 38.400 38.400 37.887 0.513 RESID 19 (Y): H 7.710 7.710 7.405 0.305 RESID 20 (M): N 120.220 120.220 120.973 -0.753 RESID 20 (M): HA 4.160 4.160 4.314 -0.154 RESID 20 (M): C 169.550 169.550 178.086 -8.536 RESID 20 (M): CA 60.050 60.050 57.115 2.935 RESID 20 (M): CB 34.410 34.410 32.423 1.987 RESID 20 (M): H 8.470 8.470 8.746 -0.276 RESID 21 (A): N 122.280 122.280 121.495 0.785 RESID 21 (A): HA 3.870 3.870 3.958 -0.088 RESID 21 (A): C 178.630 178.630 179.116 -0.486 RESID 21 (A): CA 56.760 56.760 55.470 1.290 RESID 21 (A): CB 19.690 19.690 18.101 1.589 RESID 21 (A): H 8.490 8.490 8.333 0.157 RESID 22 (A): N 120.240 120.240 120.531 -0.291 RESID 22 (A): HA 3.900 3.900 3.981 -0.081 RESID 22 (A): C 169.200 169.200 180.066 -10.866 RESID 22 (A): CA 56.880 56.880 54.966 1.914 RESID 22 (A): CB 19.560 19.560 18.188 1.372 RESID 22 (A): H 7.660 7.660 7.663 -0.003 RESID 23 (Q): N 116.680 116.680 119.047 -2.367 RESID 23 (Q): HA 3.940 3.940 3.987 -0.047 RESID 23 (Q): C 178.500 178.500 178.553 -0.053 RESID 23 (Q): CA 59.550 59.550 58.835 0.715 RESID 23 (Q): CB 29.660 29.660 28.817 0.843 RESID 23 (Q): H 8.430 8.430 8.431 -0.001 RESID 24 (A): N 121.760 121.760 123.059 -1.299 RESID 24 (A): HA 4.140 4.140 4.001 0.139 RESID 24 (A): C 171.490 171.490 179.502 -8.012 RESID 24 (A): CA 56.060 56.060 55.354 0.706 RESID 24 (A): CB 19.760 19.760 18.442 1.318 RESID 24 (A): H 8.130 8.130 8.479 -0.349 RESID 25 (L): N 118.730 118.730 119.070 -0.340 RESID 25 (L): HA 3.850 3.850 3.868 -0.018 RESID 25 (L): C 177.990 177.990 179.051 -1.061 RESID 25 (L): CA 59.280 59.280 57.886 1.393 RESID 25 (L): CB 43.190 43.190 41.595 1.595 RESID 25 (L): H 8.030 8.030 8.322 -0.292 RESID 26 (K): N 118.850 118.850 118.798 0.052 RESID 26 (K): HA 3.840 3.840 3.896 -0.056 RESID 26 (K): C 169.460 169.460 178.972 -9.512 RESID 26 (K): CA 61.420 61.420 59.677 1.743 RESID 26 (K): CB 33.440 33.440 32.181 1.258 RESID 26 (K): H 8.000 8.000 8.226 -0.226 RESID 27 (K): N 120.350 120.350 118.761 1.589 RESID 27 (K): HA 3.990 3.990 4.191 -0.201 RESID 27 (K): C 169.670 169.670 179.079 -9.409 RESID 27 (K): CA 60.700 60.700 58.342 2.358 RESID 27 (K): CB 33.620 33.620 32.196 1.424 RESID 27 (K): H 8.350 8.350 7.866 0.484 RESID 28 (G): N 125.170 125.170 107.256 17.914 RESID 28 (G): C 174.520 174.520 175.905 -1.385 RESID 28 (G): CA 47.870 47.870 47.118 0.752 RESID 28 (G): H 8.410 8.410 8.540 -0.130 RESID 29 (A): N 122.370 122.370 124.203 -1.833 RESID 29 (A): HA 3.820 3.820 4.128 -0.308 RESID 29 (A): C 169.050 169.050 179.652 -10.602 RESID 29 (A): CA 56.840 56.840 55.482 1.358 RESID 29 (A): CB 18.800 18.800 18.425 0.375 RESID 29 (A): H 8.280 8.280 8.300 -0.020 RESID 30 (K): N 117.490 117.490 117.515 -0.025 RESID 30 (K): HA 4.130 4.130 4.109 0.021 RESID 30 (K): C 170.330 170.330 178.928 -8.598 RESID 30 (K): CA 60.420 60.420 58.425 1.995 RESID 30 (K): CB 33.230 33.230 31.979 1.251 RESID 30 (K): H 7.720 7.720 7.982 -0.262 RESID 31 (K): N 121.050 121.050 119.713 1.337 RESID 31 (K): HA 4.020 4.020 4.102 -0.082 RESID 31 (K): C 178.160 178.160 177.983 0.177 RESID 31 (K): CA 60.360 60.360 58.579 1.781 RESID 31 (K): CB 33.380 33.380 32.358 1.022 RESID 31 (K): H 7.930 7.930 7.882 0.048 RESID 32 (M): N 114.620 114.620 114.997 -0.377 RESID 32 (M): HA 4.240 4.240 4.581 -0.341 RESID 32 (M): C 175.810 175.810 176.039 -0.229 RESID 32 (M): CA 57.400 57.400 55.593 1.807 RESID 32 (M): CB 37.710 37.710 33.795 3.915 RESID 32 (M): H 7.420 7.420 7.695 -0.275 RESID 33 (G): N 124.900 124.900 108.647 16.253 RESID 33 (G): C 174.340 174.340 173.253 1.087 RESID 33 (G): CA 46.830 46.830 45.341 1.489 RESID 33 (G): H 7.860 7.860 7.998 -0.138 RESID 34 (N): N 116.070 116.070 116.668 -0.598 RESID 34 (N): HA 5.210 5.210 5.515 -0.305 RESID 34 (N): C 173.080 173.080 174.089 -1.009 RESID 34 (N): CA 52.770 52.770 51.394 1.376 RESID 34 (N): CB 42.880 42.880 41.504 1.376 RESID 34 (N): H 8.160 8.160 8.206 -0.046 RESID 35 (L): N 121.450 121.450 119.778 1.672 RESID 35 (L): HA 4.620 4.620 4.698 -0.078 RESID 35 (L): C 174.930 174.930 175.279 -0.349 RESID 35 (L): CA 55.150 55.150 54.129 1.021 RESID 35 (L): CB 44.760 44.760 43.998 0.762 RESID 35 (L): H 8.770 8.770 8.305 0.465 RESID 36 (I): N 119.690 119.690 124.004 -4.314 RESID 36 (I): HA 5.660 5.660 5.094 0.566 RESID 36 (I): C 172.620 172.620 175.114 -2.494 RESID 36 (I): CA 59.410 59.410 59.039 0.371 RESID 36 (I): CB 44.340 44.340 41.077 3.263 RESID 36 (I): H 8.390 8.390 8.594 -0.204 RESID 37 (K): N 126.230 126.230 129.383 -3.153 RESID 37 (K): HA 4.590 4.590 4.691 -0.101 RESID 37 (K): C 174.340 174.340 174.252 0.088 RESID 37 (K): CA 57.050 57.050 54.121 2.929 RESID 37 (K): CB 36.860 36.860 33.216 3.644 RESID 37 (K): H 7.210 7.210 8.786 -1.576 RESID 38 (V): N 124.270 124.270 125.788 -1.518 RESID 38 (V): HA 4.920 4.920 4.997 -0.077 RESID 38 (V): C 174.660 174.660 175.146 -0.486 RESID 38 (V): CA 61.420 61.420 59.443 1.977 RESID 38 (V): CB 35.020 35.020 34.550 0.470 RESID 38 (V): H 8.760 8.760 8.691 0.069 RESID 39 (E): N 114.800 114.800 130.448 -15.648 RESID 39 (E): HA 5.020 5.020 4.874 0.146 RESID 39 (E): C 175.680 175.680 175.513 0.167 RESID 39 (E): CA 55.680 55.680 54.823 0.857 RESID 39 (E): CB 33.940 33.940 31.377 2.563 RESID 39 (E): H 9.210 9.210 9.058 0.152 RESID 40 (T): N 115.120 115.120 124.762 -9.642 RESID 40 (T): HA 5.180 5.180 4.448 0.732 RESID 40 (T): C 174.200 174.200 173.677 0.523 RESID 40 (T): CA 59.710 59.710 63.097 -3.387 RESID 40 (T): CB 71.270 71.270 68.458 2.812 RESID 40 (T): H 8.500 8.500 8.695 -0.195 RESID 41 (Q): N 119.850 119.850 128.750 -8.900 RESID 41 (Q): HA 4.990 4.990 4.800 0.190 RESID 41 (Q): C 175.110 175.110 176.499 -1.389 RESID 41 (Q): CA 54.980 54.980 54.741 0.239 RESID 41 (Q): CB 29.780 29.780 29.786 -0.006 RESID 41 (Q): H 8.470 8.470 8.852 -0.382 RESID 42 (G): N 109.530 109.530 113.991 -4.461 RESID 42 (G): C 174.750 174.750 173.279 1.471 RESID 42 (G): CA 45.630 45.630 44.413 1.217 RESID 42 (G): H 7.890 7.890 8.416 -0.526 RESID 43 (A): N 123.850 123.850 124.145 -0.295 RESID 43 (A): HA 4.170 4.170 4.072 0.098 RESID 43 (A): C 169.490 169.490 177.392 -7.902 RESID 43 (A): CA 56.170 56.170 52.375 3.795 RESID 43 (A): CB 19.910 19.910 17.598 2.312 RESID 43 (A): H 8.730 8.730 8.030 0.700 RESID 44 (T): N 122.380 122.380 111.132 11.248 RESID 44 (T): HA 4.390 4.390 3.954 0.436 RESID 44 (T): C 174.260 174.260 175.450 -1.190 RESID 44 (T): CA 62.190 62.190 65.069 -2.879 RESID 44 (T): CB 70.080 70.080 68.232 1.848 RESID 44 (T): H 7.950 7.950 8.881 -0.931 RESID 45 (G): N 109.360 109.360 110.032 -0.672 RESID 45 (G): C 172.380 172.380 172.881 -0.501 RESID 45 (G): CA 45.510 45.510 44.659 0.851 RESID 45 (G): H 7.560 7.560 7.706 -0.146 RESID 46 (I): N 122.050 122.050 120.850 1.200 RESID 46 (I): HA 4.780 4.780 4.512 0.268 RESID 46 (I): C 176.010 176.010 175.698 0.312 RESID 46 (I): CA 61.950 61.950 59.060 2.889 RESID 46 (I): CB 40.810 40.810 40.057 0.753 RESID 46 (I): H 8.480 8.480 8.269 0.211 RESID 47 (E): N 109.160 109.160 127.359 -18.199 RESID 47 (E): HA 4.660 4.660 4.278 0.382 RESID 47 (E): C 174.750 174.750 175.977 -1.227 RESID 47 (E): CA 55.940 55.940 57.445 -1.505 RESID 47 (E): CB 33.640 33.640 31.480 2.160 RESID 47 (E): H 9.000 9.000 8.895 0.105 RESID 48 (N): N 120.510 120.510 117.818 2.692 RESID 48 (N): HA 4.230 4.230 4.865 -0.635 RESID 48 (N): C 173.090 173.090 173.641 -0.551 RESID 48 (N): CA 54.770 54.770 53.007 1.763 RESID 48 (N): CB 38.800 38.800 39.792 -0.992 RESID 48 (N): H 8.930 8.930 8.086 0.844 RESID 49 (E): N 114.160 114.160 124.146 -9.986 RESID 49 (E): HA 3.890 3.890 4.497 -0.607 RESID 49 (E): C 177.780 177.780 176.404 1.376 RESID 49 (E): CA 57.870 57.870 57.155 0.715 RESID 49 (E): CB 31.900 31.900 30.308 1.592 RESID 49 (E): H 7.690 7.690 8.557 -0.867 RESID 50 (L): N 109.440 109.440 128.423 -18.983 RESID 50 (L): HA 4.680 4.680 4.544 0.136 RESID 50 (L): C 177.490 177.490 176.418 1.072 RESID 50 (L): CA 55.520 55.520 53.684 1.837 RESID 50 (L): CB 43.440 43.440 41.443 1.997 RESID 50 (L): H 9.560 9.560 8.147 1.413 RESID 51 (T): N 117.490 117.490 117.109 0.381 RESID 51 (T): HA 4.420 4.420 4.217 0.203 RESID 51 (T): C 175.010 175.010 175.516 -0.506 RESID 51 (T): CA 61.230 61.230 61.439 -0.209 RESID 51 (T): CB 72.860 72.860 69.947 2.913 RESID 51 (T): H 9.380 9.380 8.360 1.020 RESID 52 (E): N 120.490 120.490 123.934 -3.444 RESID 52 (E): HA 3.860 3.860 3.844 0.016 RESID 52 (E): C 178.660 178.660 178.338 0.322 RESID 52 (E): CA 61.130 61.130 60.614 0.516 RESID 52 (E): CB 30.280 30.280 29.444 0.836 RESID 52 (E): H 8.910 8.910 8.847 0.063 RESID 53 (K): N 118.660 118.660 116.405 2.255 RESID 53 (K): HA 4.020 4.020 4.039 -0.019 RESID 53 (K): C 178.190 178.190 178.590 -0.400 RESID 53 (K): CA 60.390 60.390 59.346 1.044 RESID 53 (K): CB 33.210 33.210 31.715 1.495 RESID 53 (K): H 7.890 7.890 8.308 -0.418 RESID 54 (D): N 118.400 118.400 120.701 -2.301 RESID 54 (D): HA 4.200 4.200 4.444 -0.244 RESID 54 (D): C 169.070 169.070 178.787 -9.717 RESID 54 (D): CA 58.300 58.300 57.919 0.381 RESID 54 (D): CB 43.110 43.110 40.441 2.668 RESID 54 (D): H 7.440 7.440 7.672 -0.232 RESID 55 (V): N 118.420 118.420 119.616 -1.196 RESID 55 (V): HA 3.520 3.520 3.662 -0.142 RESID 55 (V): C 176.980 176.980 176.943 0.037 RESID 55 (V): CA 66.950 66.950 66.795 0.155 RESID 55 (V): CB 32.360 32.360 31.879 0.481 RESID 55 (V): H 8.150 8.150 7.817 0.333 RESID 56 (N): N 117.100 117.100 116.103 0.997 RESID 56 (N): HA 4.410 4.410 4.530 -0.120 RESID 56 (N): C 177.330 177.330 177.744 -0.414 RESID 56 (N): CA 57.170 57.170 55.739 1.431 RESID 56 (N): CB 39.930 39.930 39.026 0.904 RESID 56 (N): H 8.000 8.000 7.699 0.301 RESID 57 (I): N 115.580 115.580 119.028 -3.448 RESID 57 (I): HA 3.950 3.950 3.997 -0.047 RESID 57 (I): C 176.980 176.980 176.912 0.068 RESID 57 (I): CA 63.240 63.240 63.164 0.076 RESID 57 (I): CB 39.890 39.890 38.438 1.452 RESID 57 (I): H 7.600 7.600 7.740 -0.140 RESID 58 (G): N 124.080 124.080 106.913 17.167 RESID 58 (G): C 173.190 173.190 174.593 -1.403 RESID 58 (G): CA 47.110 47.110 44.935 2.175 RESID 58 (G): H 7.630 7.630 8.021 -0.391 RESID 59 (E): N 123.240 123.240 124.312 -1.072 RESID 59 (E): HA 4.240 4.240 4.408 -0.168 RESID 59 (E): C 176.750 176.750 176.751 -0.001 RESID 59 (E): CA 59.830 59.830 58.434 1.396 RESID 59 (E): CB 33.100 33.100 30.514 2.586 RESID 59 (E): H 9.350 9.350 9.000 0.350 RESID 60 (V): N 114.370 114.370 113.691 0.679 RESID 60 (V): HA 4.410 4.410 4.974 -0.564 RESID 60 (V): C 170.270 170.270 174.932 -4.662 RESID 60 (V): CA 60.710 60.710 59.903 0.807 RESID 60 (V): CB 35.150 35.150 32.953 2.197 RESID 60 (V): H 7.640 7.640 7.485 0.155 RESID 61 (V): N 125.780 125.780 123.967 1.813 RESID 61 (V): HA 4.970 4.970 4.991 -0.021 RESID 61 (V): C 174.450 174.450 175.296 -0.846 RESID 61 (V): CA 60.260 60.260 60.077 0.183 RESID 61 (V): CB 34.710 34.710 32.903 1.807 RESID 61 (V): H 8.290 8.290 8.811 -0.521 RESID 62 (I): N 124.740 124.740 127.238 -2.498 RESID 62 (I): HA 4.820 4.820 4.320 0.500 RESID 62 (I): C 175.020 175.020 174.529 0.491 RESID 62 (I): CA 60.490 60.490 60.447 0.043 RESID 62 (I): CB 42.560 42.560 38.958 3.602 RESID 62 (I): H 8.580 8.580 8.372 0.208 RESID 63 (F): N 109.510 109.510 127.797 -18.287 RESID 63 (F): HA 5.490 5.490 4.986 0.504 RESID 63 (F): C 173.600 173.600 174.229 -0.629 RESID 63 (F): CA 53.020 53.020 55.963 -2.943 RESID 63 (F): CB 40.150 40.150 40.169 -0.019 RESID 63 (F): H 9.320 9.320 9.290 0.030 RESID 64 (A): N 112.790 112.790 128.898 -16.108 RESID 64 (A): HA 5.430 5.430 5.587 -0.157 RESID 64 (A): C 175.040 175.040 175.795 -0.755 RESID 64 (A): CA 50.740 50.740 50.001 0.739 RESID 64 (A): CB 19.690 19.690 19.678 0.012 RESID 64 (A): H 8.840 8.840 8.605 0.235 RESID 65 (V): N 110.260 110.260 118.679 -8.419 RESID 65 (V): HA 5.690 5.690 5.197 0.493 RESID 65 (V): C 175.380 175.380 174.541 0.839 RESID 65 (V): CA 59.060 59.060 60.172 -1.112 RESID 65 (V): CB 38.800 38.800 35.593 3.207 RESID 65 (V): H 8.080 8.080 7.578 0.502 RESID 66 (D): N 119.250 119.250 123.795 -4.545 RESID 66 (D): HA 4.870 4.870 4.762 0.108 RESID 66 (D): C 175.600 175.600 175.635 -0.035 RESID 66 (D): CA 53.780 53.780 53.900 -0.120 RESID 66 (D): CB 42.910 42.910 42.012 0.898 RESID 66 (D): H 7.760 7.760 8.771 -1.011 RESID 67 (T): N 112.330 112.330 112.451 -0.121 RESID 67 (T): HA 4.510 4.510 4.423 0.087 RESID 67 (T): C 172.370 172.370 172.853 -0.483 RESID 67 (T): CA 59.650 59.650 60.993 -1.343 RESID 67 (T): CB 70.230 70.230 70.720 -0.490 RESID 67 (T): H 7.070 7.070 7.480 -0.410 RESID 68 (K): N 121.380 121.380 121.705 -0.325 RESID 68 (K): HA 4.080 4.080 4.303 -0.223 RESID 68 (K): C 176.250 176.250 175.274 0.976 RESID 68 (K): CA 57.470 57.470 56.541 0.929 RESID 68 (K): CB 34.020 34.020 33.082 0.938 RESID 68 (K): H 7.540 7.540 8.227 -0.687 RESID 69 (V): N 125.310 125.310 112.065 13.245 RESID 69 (V): HA 3.320 3.320 4.659 -1.339 RESID 69 (V): C 175.890 175.890 175.654 0.236 RESID 69 (V): CA 64.110 64.110 59.950 4.160 RESID 69 (V): CB 33.810 33.810 35.170 -1.360 RESID 69 (V): H 8.320 8.320 7.940 0.380 RESID 70 (R): N 111.240 111.240 119.091 -7.851 RESID 70 (R): HA 4.160 4.160 4.400 -0.240 RESID 70 (R): C 177.030 177.030 177.843 -0.813 RESID 70 (R): CA 57.630 57.630 57.836 -0.206 RESID 70 (R): CB 31.440 31.440 30.382 1.058 RESID 70 (R): H 9.580 9.580 9.059 0.521 RESID 71 (N): N 120.660 120.660 119.081 1.579 RESID 71 (N): HA 4.670 4.670 4.726 -0.056 RESID 71 (N): C 177.530 177.530 176.598 0.932 RESID 71 (N): CA 54.770 54.770 53.884 0.886 RESID 71 (N): CB 37.130 37.130 37.919 -0.789 RESID 71 (N): H 9.170 9.170 8.560 0.610 RESID 72 (K): N 120.730 120.730 122.320 -1.590 RESID 72 (K): HA 4.010 4.010 4.305 -0.295 RESID 72 (K): C 177.790 177.790 177.957 -0.167 RESID 72 (K): CA 59.910 59.910 59.437 0.473 RESID 72 (K): CB 33.260 33.260 32.114 1.147 RESID 72 (K): H 8.400 8.400 8.269 0.131 RESID 73 (E): N 122.670 122.670 118.493 4.177 RESID 73 (E): HA 4.160 4.160 3.980 0.180 RESID 73 (E): C 177.620 177.620 178.738 -1.118 RESID 73 (E): CA 60.380 60.380 59.159 1.221 RESID 73 (E): CB 28.660 28.660 29.372 -0.712 RESID 73 (E): H 9.960 9.960 7.718 2.242 RESID 74 (R): N 117.370 117.370 116.521 0.849 RESID 74 (R): HA 3.770 3.770 4.192 -0.422 RESID 74 (R): C 177.380 177.380 177.753 -0.373 RESID 74 (R): CA 59.010 59.010 57.551 1.459 RESID 74 (R): CB 32.720 32.720 30.420 2.300 RESID 74 (R): H 6.830 6.830 7.671 -0.841 RESID 75 (F): N 112.920 112.920 117.881 -4.961 RESID 75 (F): HA 4.280 4.280 4.482 -0.202 RESID 75 (F): C 174.870 174.870 175.891 -1.021 RESID 75 (F): CA 57.370 57.370 58.807 -1.437 RESID 75 (F): CB 39.380 39.380 38.841 0.539 RESID 75 (F): H 7.670 7.670 7.186 0.484 RESID 76 (D): N 121.780 121.780 119.737 2.043 RESID 76 (D): HA 4.380 4.380 4.550 -0.170 RESID 76 (D): C 177.380 177.380 177.201 0.179 RESID 76 (D): CA 57.700 57.700 56.294 1.407 RESID 76 (D): CB 41.270 41.270 41.075 0.195 RESID 76 (D): H 7.210 7.210 7.803 -0.593 RESID 77 (G): N 111.910 111.910 112.425 -0.515 RESID 77 (G): C 174.310 174.310 174.415 -0.105 RESID 77 (G): CA 46.290 46.290 44.879 1.411 RESID 77 (G): H 8.920 8.920 8.366 0.554 RESID 78 (K): N 117.910 117.910 120.685 -2.775 RESID 78 (K): HA 4.540 4.540 4.801 -0.261 RESID 78 (K): C 175.910 175.910 176.031 -0.121 RESID 78 (K): CA 53.410 53.410 55.043 -1.633 RESID 78 (K): CB 32.780 32.780 34.165 -1.385 RESID 78 (K): H 7.700 7.700 7.821 -0.121 RESID 79 (V): N 124.500 124.500 122.174 2.326 RESID 79 (V): HA 3.850 3.850 4.285 -0.435 RESID 79 (V): C 174.140 174.140 174.831 -0.691 RESID 79 (V): CA 64.810 64.810 62.001 2.809 RESID 79 (V): CB 32.390 32.390 30.529 1.861 RESID 79 (V): H 8.890 8.890 8.689 0.201 RESID 80 (V): N 125.810 125.810 123.275 2.535 RESID 80 (V): HA 4.690 4.690 5.291 -0.601 RESID 80 (V): C 175.270 175.270 174.412 0.858 RESID 80 (V): CA 60.670 60.670 58.747 1.923 RESID 80 (V): CB 35.970 35.970 35.362 0.608 RESID 80 (V): H 7.860 7.860 8.005 -0.145 RESID 81 (L): N 110.550 110.550 124.311 -13.761 RESID 81 (L): HA 4.490 4.490 4.780 -0.290 RESID 81 (L): C 173.930 173.930 174.977 -1.047 RESID 81 (L): CA 54.410 54.410 54.228 0.181 RESID 81 (L): CB 45.100 45.100 45.632 -0.532 RESID 81 (L): H 8.790 8.790 9.113 -0.323 RESID 82 (E): N 111.070 111.070 128.453 -17.383 RESID 82 (E): HA 5.460 5.460 4.901 0.559 RESID 82 (E): C 175.440 175.440 175.565 -0.125 RESID 82 (E): CA 56.010 56.010 55.394 0.616 RESID 82 (E): CB 32.100 32.100 30.252 1.848 RESID 82 (E): H 8.750 8.750 8.802 -0.052 RESID 83 (V): N 119.980 119.980 121.848 -1.868 RESID 83 (V): HA 4.950 4.950 4.741 0.209 RESID 83 (V): C 172.120 172.120 173.341 -1.221 RESID 83 (V): CA 58.760 58.760 58.060 0.700 RESID 83 (V): CB 34.570 34.570 33.191 1.379 RESID 83 (V): H 9.390 9.390 8.757 0.633 RESID 84 (P): HA 4.740 4.740 4.492 0.248 RESID 84 (P): C 178.300 178.300 178.105 0.195 RESID 84 (P): CA 63.330 63.330 62.291 1.039 RESID 84 (P): CB 33.430 33.430 32.227 1.203 RESID 85 (V): N 122.390 122.390 122.190 0.200 RESID 85 (V): HA 3.320 3.320 3.738 -0.418 RESID 85 (V): C 174.190 174.190 177.030 -2.840 RESID 85 (V): CA 66.540 66.540 64.890 1.650 RESID 85 (V): CB 32.970 32.970 31.760 1.210 RESID 85 (V): H 7.240 7.240 8.630 -1.390 RESID 86 (S): N 125.590 125.590 114.585 11.005 RESID 86 (S): HA 4.020 4.020 4.064 -0.044 RESID 86 (S): C 176.940 176.940 175.537 1.403 RESID 86 (S): CA 60.200 60.200 60.405 -0.205 RESID 86 (S): CB 64.060 64.060 62.684 1.376 RESID 86 (S): H 7.600 7.600 8.182 -0.582 RESID 87 (A): N 125.200 125.200 124.497 0.703 RESID 87 (A): HA 4.280 4.280 4.257 0.023 RESID 87 (A): C 177.370 177.370 176.188 1.182 RESID 87 (A): CA 57.600 57.600 56.285 1.315 RESID 87 (A): CB 16.620 16.620 16.527 0.093 RESID 87 (A): H 7.870 7.870 7.788 0.082 RESID 88 (P): HA 4.000 4.000 4.262 -0.262 RESID 88 (P): C 175.090 175.090 178.090 -3.000 RESID 88 (P): CA 65.410 65.410 65.293 0.117 RESID 88 (P): CB 32.130 32.130 31.039 1.091 RESID 89 (I): N 114.700 114.700 118.103 -3.403 RESID 89 (I): HA 3.310 3.310 3.871 -0.561 RESID 89 (I): C 177.850 177.850 177.169 0.681 RESID 89 (I): CA 66.320 66.320 64.025 2.295 RESID 89 (I): CB 38.790 38.790 37.738 1.052 RESID 89 (I): H 6.300 6.300 7.622 -1.322 RESID 90 (K): N 118.530 118.530 117.692 0.838 RESID 90 (K): HA 4.060 4.060 4.420 -0.360 RESID 90 (K): C 177.390 177.390 177.511 -0.121 RESID 90 (K): CA 59.710 59.710 57.231 2.479 RESID 90 (K): CB 33.940 33.940 33.620 0.320 RESID 90 (K): H 7.440 7.440 7.595 -0.155 RESID 91 (D): N 114.670 114.670 119.502 -4.832 RESID 91 (D): HA 4.530 4.530 4.874 -0.344 RESID 91 (D): C 174.350 174.350 175.924 -1.574 RESID 91 (D): CA 55.120 55.120 53.436 1.684 RESID 91 (D): CB 41.530 41.530 41.316 0.213 RESID 91 (D): H 7.700 7.700 8.424 -0.724 RESID 92 (A): N 111.350 111.350 123.350 -12.000 RESID 92 (A): HA 3.830 3.830 3.895 -0.065 RESID 92 (A): C 169.330 169.330 178.960 -9.630 RESID 92 (A): CA 57.220 57.220 55.932 1.288 RESID 92 (A): CB 20.700 20.700 18.386 2.314 RESID 92 (A): H 8.860 8.860 8.086 0.774 RESID 93 (E): N 117.860 117.860 117.126 0.734 RESID 93 (E): HA 3.860 3.860 4.023 -0.163 RESID 93 (E): C 177.970 177.970 178.729 -0.759 RESID 93 (E): CA 61.240 61.240 59.224 2.016 RESID 93 (E): CB 30.570 30.570 29.173 1.397 RESID 93 (E): H 8.520 8.520 8.782 -0.262 RESID 94 (K): N 119.790 119.790 120.607 -0.817 RESID 94 (K): HA 3.930 3.930 4.126 -0.196 RESID 94 (K): C 169.840 169.840 178.803 -8.963 RESID 94 (K): CA 60.600 60.600 58.884 1.716 RESID 94 (K): CB 33.550 33.550 32.043 1.507 RESID 94 (K): H 7.670 7.670 7.327 0.343 RESID 95 (V): N 118.850 118.850 120.682 -1.832 RESID 95 (V): HA 3.590 3.590 3.650 -0.059 RESID 95 (V): C 176.620 176.620 177.547 -0.927 RESID 95 (V): CA 67.220 67.220 66.115 1.105 RESID 95 (V): CB 32.880 32.880 31.789 1.091 RESID 95 (V): H 7.150 7.150 8.458 -1.308 RESID 96 (I): N 119.120 119.120 120.251 -1.131 RESID 96 (I): HA 3.380 3.380 3.525 -0.145 RESID 96 (I): C 177.750 177.750 177.786 -0.036 RESID 96 (I): CA 67.190 67.190 65.634 1.556 RESID 96 (I): CB 38.440 38.440 37.564 0.876 RESID 96 (I): H 8.380 8.380 7.844 0.536 RESID 97 (N): N 117.000 117.000 118.426 -1.426 RESID 97 (N): HA 4.420 4.420 4.376 0.044 RESID 97 (N): C 178.380 178.380 177.690 0.690 RESID 97 (N): CA 57.430 57.430 56.331 1.099 RESID 97 (N): CB 39.030 39.030 37.822 1.208 RESID 97 (N): H 8.730 8.730 7.924 0.806 RESID 98 (A): N 123.790 123.790 122.409 1.381 RESID 98 (A): HA 4.100 4.100 4.107 -0.007 RESID 98 (A): C 169.600 169.600 179.413 -9.813 RESID 98 (A): CA 55.890 55.890 54.979 0.911 RESID 98 (A): CB 18.850 18.850 18.218 0.632 RESID 98 (A): H 7.950 7.950 8.559 -0.609 RESID 99 (A): N 122.120 122.120 120.798 1.322 RESID 99 (A): HA 3.930 3.930 3.998 -0.068 RESID 99 (A): C 178.700 178.700 179.558 -0.858 RESID 99 (A): CA 55.920 55.920 54.656 1.264 RESID 99 (A): CB 18.960 18.960 18.613 0.347 RESID 99 (A): H 7.930 7.930 7.619 0.311 RESID 100 (L): N 115.870 115.870 118.513 -2.643 RESID 100 (L): HA 3.900 3.900 3.982 -0.082 RESID 100 (L): C 169.150 169.150 179.083 -9.933 RESID 100 (L): CA 58.140 58.140 57.355 0.785 RESID 100 (L): CB 41.730 41.730 41.516 0.214 RESID 100 (L): H 8.220 8.220 7.965 0.255 RESID 101 (A): N 120.410 120.410 120.929 -0.519 RESID 101 (A): HA 4.100 4.100 4.112 -0.012 RESID 101 (A): C 169.730 169.730 179.530 -9.800 RESID 101 (A): CA 55.680 55.680 54.656 1.024 RESID 101 (A): CB 18.860 18.860 18.295 0.565 RESID 101 (A): H 7.970 7.970 8.231 -0.261 RESID 102 (L): N 115.090 115.090 118.187 -3.097 RESID 102 (L): HA 4.120 4.120 4.084 0.036 RESID 102 (L): C 169.060 169.060 177.990 -8.930 RESID 102 (L): CA 57.870 57.870 57.184 0.686 RESID 102 (L): CB 43.730 43.730 42.025 1.705 RESID 102 (L): H 7.330 7.330 7.526 -0.196 RESID 103 (I): N 110.170 110.170 111.907 -1.737 RESID 103 (I): HA 4.430 4.430 4.324 0.106 RESID 103 (I): C 176.670 176.670 175.635 1.035 RESID 103 (I): CA 62.520 62.520 60.084 2.436 RESID 103 (I): CB 40.020 40.020 38.425 1.595 RESID 103 (I): H 7.140 7.140 7.303 -0.163 RESID 104 (D): N 122.560 122.560 120.659 1.901 RESID 104 (D): HA 4.650 4.650 4.440 0.210 RESID 104 (D): C 176.670 176.670 175.705 0.965 RESID 104 (D): CA 56.220 56.220 55.534 0.686 RESID 104 (D): CB 42.080 42.080 39.957 2.123 RESID 104 (D): H 8.000 8.000 7.483 0.517 RESID 105 (E): N 120.750 120.750 114.263 6.487 RESID 105 (E): HA 4.300 4.300 3.882 0.418 RESID 105 (E): C 175.470 175.470 175.358 0.112 RESID 105 (E): CA 57.640 57.640 57.730 -0.090 RESID 105 (E): CB 30.870 30.870 28.400 2.470 RESID 105 (E): H 8.030 8.030 8.523 -0.493 N HA C CA CB H RESID 3 (R): 0.707 0.548 -0.553 -2.558 -0.687 0.285 RESID 4 (K): -5.483 0.059 -1.168 1.418 2.234 0.369 RESID 5 (I): -0.994 -0.282 0.923 1.127 0.216 -0.317 RESID 6 (I): -2.134 0.215 0.241 2.388 1.841 -0.191 RESID 7 (A): -5.285 0.983 -0.850 0.672 2.917 -0.268 RESID 8 (V): -2.822 0.522 0.456 0.445 2.549 0.577 RESID 9 (T): -3.684 0.200 -0.668 -0.133 1.930 0.058 RESID 10 (A): -6.908 -0.657 -1.054 3.880 -0.436 -1.323 RESID 11 (C): 2.125 0.538 1.743 -1.529 -0.262 -0.051 RESID 12 (A): -15.603 -0.393 -9.220 1.445 0.689 1.472 RESID 13 (T): -3.456 0.204 -1.363 -1.152 1.302 -0.256 RESID 14 (G): 1.118 ----- -0.244 2.853 ----- 0.090 RESID 15 (V): -6.411 0.429 -1.018 -0.721 2.045 -0.226 RESID 16 (A): 3.044 0.127 -8.525 1.678 1.008 -0.053 RESID 17 (H): ----- 0.116 -0.336 1.207 2.308 ----- RESID 18 (T): -1.125 -0.443 0.510 0.355 1.246 -0.117 RESID 19 (Y): 0.586 -0.025 0.688 -0.205 0.513 0.305 RESID 20 (M): -0.753 -0.154 -8.536 2.935 1.987 -0.276 RESID 21 (A): 0.785 -0.088 -0.486 1.290 1.589 0.157 RESID 22 (A): -0.291 -0.081 -10.866 1.914 1.372 -0.003 RESID 23 (Q): -2.367 -0.047 -0.053 0.715 0.843 -0.001 RESID 24 (A): -1.299 0.139 -8.012 0.706 1.318 -0.349 RESID 25 (L): -0.340 -0.018 -1.061 1.393 1.595 -0.292 RESID 26 (K): 0.052 -0.056 -9.512 1.743 1.258 -0.226 RESID 27 (K): 1.589 -0.201 -9.409 2.358 1.424 0.484 RESID 28 (G): 17.914 ----- -1.385 0.752 ----- -0.130 RESID 29 (A): -1.833 -0.308 -10.602 1.358 0.375 -0.020 RESID 30 (K): -0.025 0.021 -8.598 1.995 1.251 -0.262 RESID 31 (K): 1.337 -0.082 0.177 1.781 1.022 0.048 RESID 32 (M): -0.377 -0.341 -0.229 1.807 3.915 -0.275 RESID 33 (G): 16.253 ----- 1.087 1.489 ----- -0.138 RESID 34 (N): -0.598 -0.305 -1.009 1.376 1.376 -0.046 RESID 35 (L): 1.672 -0.078 -0.349 1.021 0.762 0.465 RESID 36 (I): -4.314 0.566 -2.494 0.371 3.263 -0.204 RESID 37 (K): -3.153 -0.101 0.088 2.929 3.644 -1.576 RESID 38 (V): -1.518 -0.077 -0.486 1.977 0.470 0.069 RESID 39 (E): -15.648 0.146 0.167 0.857 2.563 0.152 RESID 40 (T): -9.642 0.732 0.523 -3.387 2.812 -0.195 RESID 41 (Q): -8.900 0.190 -1.389 0.239 -0.006 -0.382 RESID 42 (G): -4.461 ----- 1.471 1.217 ----- -0.526 RESID 43 (A): -0.295 0.098 -7.902 3.795 2.312 0.700 RESID 44 (T): 11.248 0.436 -1.190 -2.879 1.848 -0.931 RESID 45 (G): -0.672 ----- -0.501 0.851 ----- -0.146 RESID 46 (I): 1.200 0.268 0.312 2.889 0.753 0.211 RESID 47 (E): -18.199 0.382 -1.227 -1.505 2.160 0.105 RESID 48 (N): 2.692 -0.635 -0.551 1.763 -0.992 0.844 RESID 49 (E): -9.986 -0.607 1.376 0.715 1.592 -0.867 RESID 50 (L): -18.983 0.136 1.072 1.837 1.997 1.413 RESID 51 (T): 0.381 0.203 -0.506 -0.209 2.913 1.020 RESID 52 (E): -3.444 0.016 0.322 0.516 0.836 0.063 RESID 53 (K): 2.255 -0.019 -0.400 1.044 1.495 -0.418 RESID 54 (D): -2.301 -0.244 -9.717 0.381 2.668 -0.232 RESID 55 (V): -1.196 -0.142 0.037 0.155 0.481 0.333 RESID 56 (N): 0.997 -0.120 -0.414 1.431 0.904 0.301 RESID 57 (I): -3.448 -0.047 0.068 0.076 1.452 -0.140 RESID 58 (G): 17.167 ----- -1.403 2.175 ----- -0.391 RESID 59 (E): -1.072 -0.168 -0.001 1.396 2.586 0.350 RESID 60 (V): 0.679 -0.564 -4.662 0.807 2.197 0.155 RESID 61 (V): 1.813 -0.021 -0.846 0.183 1.807 -0.521 RESID 62 (I): -2.498 0.500 0.491 0.043 3.602 0.208 RESID 63 (F): -18.287 0.504 -0.629 -2.943 -0.019 0.030 RESID 64 (A): -16.108 -0.157 -0.755 0.739 0.012 0.235 RESID 65 (V): -8.419 0.493 0.839 -1.112 3.207 0.502 RESID 66 (D): -4.545 0.108 -0.035 -0.120 0.898 -1.011 RESID 67 (T): -0.121 0.087 -0.483 -1.343 -0.490 -0.410 RESID 68 (K): -0.325 -0.223 0.976 0.929 0.938 -0.687 RESID 69 (V): 13.245 -1.339 0.236 4.160 -1.360 0.380 RESID 70 (R): -7.851 -0.240 -0.813 -0.206 1.058 0.521 RESID 71 (N): 1.579 -0.056 0.932 0.886 -0.789 0.610 RESID 72 (K): -1.590 -0.295 -0.167 0.473 1.147 0.131 RESID 73 (E): 4.177 0.180 -1.118 1.221 -0.712 2.242 RESID 74 (R): 0.849 -0.422 -0.373 1.459 2.300 -0.841 RESID 75 (F): -4.961 -0.202 -1.021 -1.437 0.539 0.484 RESID 76 (D): 2.043 -0.170 0.179 1.407 0.195 -0.593 RESID 77 (G): -0.515 ----- -0.105 1.411 ----- 0.554 RESID 78 (K): -2.775 -0.261 -0.121 -1.633 -1.385 -0.121 RESID 79 (V): 2.326 -0.435 -0.691 2.809 1.861 0.201 RESID 80 (V): 2.535 -0.601 0.858 1.923 0.608 -0.145 RESID 81 (L): -13.761 -0.290 -1.047 0.181 -0.532 -0.323 RESID 82 (E): -17.383 0.559 -0.125 0.616 1.848 -0.052 RESID 83 (V): -1.868 0.209 -1.221 0.700 1.379 0.633 RESID 84 (P): ----- 0.248 0.195 1.039 1.203 ----- RESID 85 (V): 0.200 -0.418 -2.840 1.650 1.210 -1.390 RESID 86 (S): 11.005 -0.044 1.403 -0.205 1.376 -0.582 RESID 87 (A): 0.703 0.023 1.182 1.315 0.093 0.082 RESID 88 (P): ----- -0.262 -3.000 0.117 1.091 ----- RESID 89 (I): -3.403 -0.561 0.681 2.295 1.052 -1.322 RESID 90 (K): 0.838 -0.360 -0.121 2.479 0.320 -0.155 RESID 91 (D): -4.832 -0.344 -1.574 1.684 0.213 -0.724 RESID 92 (A): -12.000 -0.065 -9.630 1.288 2.314 0.774 RESID 93 (E): 0.734 -0.163 -0.759 2.016 1.397 -0.262 RESID 94 (K): -0.817 -0.196 -8.963 1.716 1.507 0.343 RESID 95 (V): -1.832 -0.059 -0.927 1.105 1.091 -1.308 RESID 96 (I): -1.131 -0.145 -0.036 1.556 0.876 0.536 RESID 97 (N): -1.426 0.044 0.690 1.099 1.208 0.806 RESID 98 (A): 1.381 -0.007 -9.813 0.911 0.632 -0.609 RESID 99 (A): 1.322 -0.068 -0.858 1.264 0.347 0.311 RESID 100 (L): -2.643 -0.082 -9.933 0.785 0.214 0.255 RESID 101 (A): -0.519 -0.012 -9.800 1.024 0.565 -0.261 RESID 102 (L): -3.097 0.036 -8.930 0.686 1.705 -0.196 RESID 103 (I): -1.737 0.106 1.035 2.436 1.595 -0.163 RESID 104 (D): 1.901 0.210 0.965 0.686 2.123 0.517 RESID 105 (E): 6.487 0.418 0.112 -0.090 2.470 -0.493 DATA CS_STAT_INFO N RMS: 6.798 ppm Count: 101 Average Difference: 1.616 +/- 6.636 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 111 Average Difference: 0.008 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.897 ppm Count: 104 Average Difference: 1.747 +/- 3.500 ppm DATA CS_STAT_INFO CA RMS: 1.623 ppm Count: 104 Average Difference: -0.900 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 97 Average Difference: -1.243 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 101 Average Difference: 0.027 +/- 0.592 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 121.995 -1.045 RESID 2 (K): HA 4.330 4.330 4.411 -0.081 RESID 2 (K): C 176.040 176.040 176.079 -0.039 RESID 2 (K): CA 57.850 57.850 55.926 1.924 RESID 2 (K): CB 33.480 33.480 31.153 2.327 RESID 2 (K): H 8.220 8.220 8.468 -0.248 RESID 3 (R): N 120.340 120.340 125.360 -5.020 RESID 3 (R): HA 4.660 4.660 4.392 0.268 RESID 3 (R): C 175.960 175.960 175.724 0.236 RESID 3 (R): CA 53.810 53.810 55.890 -2.080 RESID 3 (R): CB 29.710 29.710 31.668 -1.958 RESID 3 (R): H 8.220 8.220 9.068 -0.848 RESID 4 (K): N 121.540 121.540 124.332 -2.792 RESID 4 (K): HA 4.770 4.770 4.955 -0.184 RESID 4 (K): C 174.820 174.820 176.234 -1.414 RESID 4 (K): CA 57.230 57.230 54.691 2.539 RESID 4 (K): CB 33.800 33.800 32.208 1.592 RESID 4 (K): H 8.880 8.880 8.953 -0.073 RESID 5 (I): N 125.030 125.030 126.336 -1.306 RESID 5 (I): HA 4.530 4.530 4.930 -0.400 RESID 5 (I): C 175.420 175.420 174.195 1.225 RESID 5 (I): CA 61.120 61.120 60.097 1.023 RESID 5 (I): CB 41.880 41.880 42.138 -0.258 RESID 5 (I): H 8.760 8.760 9.107 -0.347 RESID 6 (I): N 119.270 119.270 121.299 -2.029 RESID 6 (I): HA 5.440 5.440 5.042 0.398 RESID 6 (I): C 173.880 173.880 173.523 0.357 RESID 6 (I): CA 60.480 60.480 58.160 2.320 RESID 6 (I): CB 42.120 42.120 40.490 1.630 RESID 6 (I): H 8.110 8.110 8.436 -0.326 RESID 7 (A): N 122.330 122.330 127.827 -5.497 RESID 7 (A): HA 5.780 5.780 5.002 0.778 RESID 7 (A): C 173.950 173.950 175.207 -1.257 RESID 7 (A): CA 51.280 51.280 50.066 1.214 RESID 7 (A): CB 25.930 25.930 22.948 2.982 RESID 7 (A): H 8.790 8.790 8.813 -0.023 RESID 8 (V): N 119.860 119.860 122.149 -2.289 RESID 8 (V): HA 5.190 5.190 4.941 0.249 RESID 8 (V): C 175.590 175.590 175.238 0.352 RESID 8 (V): CA 61.340 61.340 59.798 1.542 RESID 8 (V): CB 36.650 36.650 34.986 1.664 RESID 8 (V): H 8.950 8.950 8.298 0.652 RESID 9 (T): N 116.320 116.320 117.134 -0.814 RESID 9 (T): HA 5.500 5.500 5.356 0.144 RESID 9 (T): C 172.920 172.920 173.157 -0.237 RESID 9 (T): CA 59.470 59.470 59.664 -0.195 RESID 9 (T): CB 71.510 71.510 70.606 0.904 RESID 9 (T): H 8.860 8.860 9.145 -0.285 RESID 10 (A): N 121.780 121.780 128.702 -6.922 RESID 10 (A): HA 4.800 4.800 5.098 -0.298 RESID 10 (A): C 174.680 174.680 175.117 -0.437 RESID 10 (A): CA 54.300 54.300 51.771 2.529 RESID 10 (A): CB 22.940 22.940 21.176 1.764 RESID 10 (A): H 7.710 7.710 8.956 -1.246 RESID 11 (C): N 121.780 121.780 122.426 -0.646 RESID 11 (C): HA 5.160 5.160 4.729 0.431 RESID 11 (C): C 174.700 174.700 173.965 0.735 RESID 11 (C): CA 57.150 57.150 57.713 -0.563 RESID 11 (C): CB 30.830 30.830 31.212 -0.382 RESID 11 (C): H 8.140 8.140 8.327 -0.187 RESID 12 (A): N 113.900 113.900 129.823 -15.923 RESID 12 (A): HA 4.220 4.220 4.506 -0.286 RESID 12 (A): C 168.950 168.950 178.088 -9.138 RESID 12 (A): CA 55.270 55.270 53.496 1.774 RESID 12 (A): CB 20.320 20.320 19.128 1.192 RESID 12 (A): H 10.630 10.630 8.729 1.901 RESID 13 (T): N 109.490 109.490 114.523 -5.033 RESID 13 (T): HA 4.390 4.390 4.162 0.228 RESID 13 (T): C 174.870 174.870 175.155 -0.285 RESID 13 (T): CA 62.910 62.910 64.423 -1.513 RESID 13 (T): CB 70.640 70.640 69.373 1.267 RESID 13 (T): H 8.180 8.180 7.692 0.488 RESID 14 (G): N 111.450 111.450 110.063 1.387 RESID 14 (G): C 173.680 173.680 174.382 -0.702 RESID 14 (G): CA 47.050 47.050 44.636 2.414 RESID 14 (G): H 7.880 7.880 7.637 0.243 RESID 15 (V): N 119.530 119.530 124.025 -4.495 RESID 15 (V): HA 4.110 4.110 3.824 0.286 RESID 15 (V): C 176.860 176.860 177.202 -0.342 RESID 15 (V): CA 64.740 64.740 64.564 0.176 RESID 15 (V): CB 33.690 33.690 31.299 2.392 RESID 15 (V): H 8.250 8.250 8.687 -0.437 RESID 16 (A): N 123.230 123.230 122.160 1.070 RESID 16 (A): HA 4.230 4.230 4.271 -0.041 RESID 16 (A): C 170.610 170.610 179.582 -8.972 RESID 16 (A): CA 56.280 56.280 55.036 1.244 RESID 16 (A): CB 19.320 19.320 17.880 1.440 RESID 16 (A): H 8.430 8.430 8.526 -0.096 RESID 17 (H): HA 4.380 4.380 4.368 0.012 RESID 17 (H): C 177.260 177.260 177.837 -0.577 RESID 17 (H): CA 60.060 60.060 59.243 0.817 RESID 17 (H): CB 31.990 31.990 29.843 2.147 RESID 18 (T): N 115.830 115.830 117.983 -2.153 RESID 18 (T): HA 3.540 3.540 4.032 -0.492 RESID 18 (T): C 176.690 176.690 176.209 0.481 RESID 18 (T): CA 67.700 67.700 67.239 0.461 RESID 18 (T): CB 69.550 69.550 68.426 1.124 RESID 18 (T): H 7.590 7.590 7.662 -0.072 RESID 19 (Y): N 121.050 121.050 120.813 0.237 RESID 19 (Y): HA 4.340 4.340 4.313 0.027 RESID 19 (Y): C 178.420 178.420 177.914 0.506 RESID 19 (Y): CA 61.220 61.220 61.649 -0.429 RESID 19 (Y): CB 38.400 38.400 37.790 0.610 RESID 19 (Y): H 7.710 7.710 7.866 -0.156 RESID 20 (M): N 120.220 120.220 119.109 1.111 RESID 20 (M): HA 4.160 4.160 4.291 -0.131 RESID 20 (M): C 169.550 169.550 177.992 -8.442 RESID 20 (M): CA 60.050 60.050 58.222 1.828 RESID 20 (M): CB 34.410 34.410 32.795 1.615 RESID 20 (M): H 8.470 8.470 7.848 0.622 RESID 21 (A): N 122.280 122.280 121.963 0.317 RESID 21 (A): HA 3.870 3.870 3.982 -0.112 RESID 21 (A): C 178.630 178.630 179.078 -0.448 RESID 21 (A): CA 56.760 56.760 55.320 1.440 RESID 21 (A): CB 19.690 19.690 18.147 1.543 RESID 21 (A): H 8.490 8.490 8.579 -0.089 RESID 22 (A): N 120.240 120.240 121.291 -1.051 RESID 22 (A): HA 3.900 3.900 3.923 -0.023 RESID 22 (A): C 169.200 169.200 179.446 -10.246 RESID 22 (A): CA 56.880 56.880 55.285 1.595 RESID 22 (A): CB 19.560 19.560 18.611 0.949 RESID 22 (A): H 7.660 7.660 7.652 0.008 RESID 23 (Q): N 116.680 116.680 117.858 -1.178 RESID 23 (Q): HA 3.940 3.940 4.116 -0.176 RESID 23 (Q): C 178.500 178.500 178.282 0.218 RESID 23 (Q): CA 59.550 59.550 58.321 1.230 RESID 23 (Q): CB 29.660 29.660 28.612 1.048 RESID 23 (Q): H 8.430 8.430 7.952 0.478 RESID 24 (A): N 121.760 121.760 123.471 -1.711 RESID 24 (A): HA 4.140 4.140 4.110 0.030 RESID 24 (A): C 171.490 171.490 179.422 -7.932 RESID 24 (A): CA 56.060 56.060 54.962 1.098 RESID 24 (A): CB 19.760 19.760 18.646 1.114 RESID 24 (A): H 8.130 8.130 8.548 -0.418 RESID 25 (L): N 118.730 118.730 119.513 -0.783 RESID 25 (L): HA 3.850 3.850 3.873 -0.023 RESID 25 (L): C 177.990 177.990 179.020 -1.030 RESID 25 (L): CA 59.280 59.280 57.897 1.383 RESID 25 (L): CB 43.190 43.190 41.653 1.537 RESID 25 (L): H 8.030 8.030 8.267 -0.237 RESID 26 (K): N 118.850 118.850 119.102 -0.252 RESID 26 (K): HA 3.840 3.840 3.934 -0.094 RESID 26 (K): C 169.460 169.460 178.429 -8.969 RESID 26 (K): CA 61.420 61.420 59.675 1.745 RESID 26 (K): CB 33.440 33.440 32.207 1.233 RESID 26 (K): H 8.000 8.000 8.075 -0.075 RESID 27 (K): N 120.350 120.350 119.521 0.829 RESID 27 (K): HA 3.990 3.990 4.000 -0.010 RESID 27 (K): C 169.670 169.670 178.829 -9.159 RESID 27 (K): CA 60.700 60.700 59.625 1.075 RESID 27 (K): CB 33.620 33.620 32.178 1.442 RESID 27 (K): H 8.350 8.350 7.899 0.452 RESID 28 (G): N 125.170 125.170 106.464 18.706 RESID 28 (G): C 174.520 174.520 175.920 -1.400 RESID 28 (G): CA 47.870 47.870 46.840 1.030 RESID 28 (G): H 8.410 8.410 8.174 0.236 RESID 29 (A): N 122.370 122.370 124.522 -2.152 RESID 29 (A): HA 3.820 3.820 4.107 -0.287 RESID 29 (A): C 169.050 169.050 179.770 -10.720 RESID 29 (A): CA 56.840 56.840 54.921 1.919 RESID 29 (A): CB 18.800 18.800 18.459 0.341 RESID 29 (A): H 8.280 8.280 8.092 0.188 RESID 30 (K): N 117.490 117.490 118.634 -1.144 RESID 30 (K): HA 4.130 4.130 4.179 -0.049 RESID 30 (K): C 170.330 170.330 179.673 -9.343 RESID 30 (K): CA 60.420 60.420 58.381 2.039 RESID 30 (K): CB 33.230 33.230 32.199 1.032 RESID 30 (K): H 7.720 7.720 8.129 -0.409 RESID 31 (K): N 121.050 121.050 120.461 0.589 RESID 31 (K): HA 4.020 4.020 4.085 -0.065 RESID 31 (K): C 178.160 178.160 177.352 0.808 RESID 31 (K): CA 60.360 60.360 59.079 1.281 RESID 31 (K): CB 33.380 33.380 32.568 0.812 RESID 31 (K): H 7.930 7.930 8.034 -0.104 RESID 32 (M): N 114.620 114.620 115.077 -0.457 RESID 32 (M): HA 4.240 4.240 4.592 -0.352 RESID 32 (M): C 175.810 175.810 176.112 -0.302 RESID 32 (M): CA 57.400 57.400 53.557 3.843 RESID 32 (M): CB 37.710 37.710 32.516 5.194 RESID 32 (M): H 7.420 7.420 7.452 -0.032 RESID 33 (G): N 124.900 124.900 108.871 16.029 RESID 33 (G): C 174.340 174.340 174.684 -0.344 RESID 33 (G): CA 46.830 46.830 45.771 1.059 RESID 33 (G): H 7.860 7.860 7.864 -0.004 RESID 34 (N): N 116.070 116.070 117.914 -1.844 RESID 34 (N): HA 5.210 5.210 4.789 0.421 RESID 34 (N): C 173.080 173.080 173.802 -0.722 RESID 34 (N): CA 52.770 52.770 53.255 -0.485 RESID 34 (N): CB 42.880 42.880 40.207 2.673 RESID 34 (N): H 8.160 8.160 8.284 -0.124 RESID 35 (L): N 121.450 121.450 121.270 0.180 RESID 35 (L): HA 4.620 4.620 4.842 -0.222 RESID 35 (L): C 174.930 174.930 175.120 -0.190 RESID 35 (L): CA 55.150 55.150 54.103 1.046 RESID 35 (L): CB 44.760 44.760 43.250 1.510 RESID 35 (L): H 8.770 8.770 8.700 0.070 RESID 36 (I): N 119.690 119.690 123.358 -3.668 RESID 36 (I): HA 5.660 5.660 5.345 0.315 RESID 36 (I): C 172.620 172.620 174.636 -2.016 RESID 36 (I): CA 59.410 59.410 58.994 0.416 RESID 36 (I): CB 44.340 44.340 41.768 2.572 RESID 36 (I): H 8.390 8.390 8.540 -0.150 RESID 37 (K): N 126.230 126.230 128.712 -2.482 RESID 37 (K): HA 4.590 4.590 4.699 -0.109 RESID 37 (K): C 174.340 174.340 174.742 -0.402 RESID 37 (K): CA 57.050 57.050 53.737 3.313 RESID 37 (K): CB 36.860 36.860 33.016 3.844 RESID 37 (K): H 7.210 7.210 8.344 -1.134 RESID 38 (V): N 124.270 124.270 125.637 -1.367 RESID 38 (V): HA 4.920 4.920 4.917 0.003 RESID 38 (V): C 174.660 174.660 176.133 -1.473 RESID 38 (V): CA 61.420 61.420 60.712 0.708 RESID 38 (V): CB 35.020 35.020 31.879 3.141 RESID 38 (V): H 8.760 8.760 8.657 0.103 RESID 39 (E): N 114.800 114.800 129.014 -14.214 RESID 39 (E): HA 5.020 5.020 4.561 0.459 RESID 39 (E): C 175.680 175.680 175.121 0.559 RESID 39 (E): CA 55.680 55.680 54.981 0.699 RESID 39 (E): CB 33.940 33.940 32.648 1.292 RESID 39 (E): H 9.210 9.210 9.238 -0.028 RESID 40 (T): N 115.120 115.120 118.947 -3.827 RESID 40 (T): HA 5.180 5.180 5.146 0.034 RESID 40 (T): C 174.200 174.200 172.570 1.630 RESID 40 (T): CA 59.710 59.710 61.476 -1.766 RESID 40 (T): CB 71.270 71.270 70.918 0.352 RESID 40 (T): H 8.500 8.500 8.444 0.056 RESID 41 (Q): N 119.850 119.850 126.752 -6.902 RESID 41 (Q): HA 4.990 4.990 5.054 -0.064 RESID 41 (Q): C 175.110 175.110 174.496 0.614 RESID 41 (Q): CA 54.980 54.980 54.311 0.669 RESID 41 (Q): CB 29.780 29.780 33.379 -3.599 RESID 41 (Q): H 8.470 8.470 9.186 -0.716 RESID 42 (G): N 109.530 109.530 111.813 -2.283 RESID 42 (G): C 174.750 174.750 174.188 0.562 RESID 42 (G): CA 45.630 45.630 44.314 1.316 RESID 42 (G): H 7.890 7.890 9.084 -1.194 RESID 43 (A): N 123.850 123.850 126.878 -3.028 RESID 43 (A): HA 4.170 4.170 3.854 0.316 RESID 43 (A): C 169.490 169.490 176.318 -6.828 RESID 43 (A): CA 56.170 56.170 54.620 1.550 RESID 43 (A): CB 19.910 19.910 17.579 2.331 RESID 43 (A): H 8.730 8.730 8.809 -0.079 RESID 44 (T): N 122.380 122.380 111.354 11.026 RESID 44 (T): HA 4.390 4.390 4.431 -0.041 RESID 44 (T): C 174.260 174.260 173.987 0.273 RESID 44 (T): CA 62.190 62.190 62.661 -0.471 RESID 44 (T): CB 70.080 70.080 70.065 0.015 RESID 44 (T): H 7.950 7.950 8.295 -0.345 RESID 45 (G): N 109.360 109.360 112.303 -2.943 RESID 45 (G): C 172.380 172.380 172.925 -0.545 RESID 45 (G): CA 45.510 45.510 44.424 1.086 RESID 45 (G): H 7.560 7.560 7.598 -0.038 RESID 46 (I): N 122.050 122.050 126.756 -4.706 RESID 46 (I): HA 4.780 4.780 4.376 0.404 RESID 46 (I): C 176.010 176.010 176.345 -0.335 RESID 46 (I): CA 61.950 61.950 61.528 0.422 RESID 46 (I): CB 40.810 40.810 38.377 2.433 RESID 46 (I): H 8.480 8.480 8.537 -0.057 RESID 47 (E): N 109.160 109.160 129.145 -19.985 RESID 47 (E): HA 4.660 4.660 4.160 0.500 RESID 47 (E): C 174.750 174.750 177.552 -2.802 RESID 47 (E): CA 55.940 55.940 58.916 -2.975 RESID 47 (E): CB 33.640 33.640 29.906 3.734 RESID 47 (E): H 9.000 9.000 9.038 -0.038 RESID 48 (N): N 120.510 120.510 117.140 3.370 RESID 48 (N): HA 4.230 4.230 4.629 -0.399 RESID 48 (N): C 173.090 173.090 174.663 -1.573 RESID 48 (N): CA 54.770 54.770 53.290 1.480 RESID 48 (N): CB 38.800 38.800 39.663 -0.864 RESID 48 (N): H 8.930 8.930 7.894 1.036 RESID 49 (E): N 114.160 114.160 118.211 -4.051 RESID 49 (E): HA 3.890 3.890 4.084 -0.194 RESID 49 (E): C 177.780 177.780 174.792 2.988 RESID 49 (E): CA 57.870 57.870 56.874 0.996 RESID 49 (E): CB 31.900 31.900 28.443 3.457 RESID 49 (E): H 7.690 7.690 8.381 -0.691 RESID 50 (L): N 109.440 109.440 126.209 -16.769 RESID 50 (L): HA 4.680 4.680 4.375 0.305 RESID 50 (L): C 177.490 177.490 176.256 1.234 RESID 50 (L): CA 55.520 55.520 54.742 0.778 RESID 50 (L): CB 43.440 43.440 42.508 0.932 RESID 50 (L): H 9.560 9.560 9.585 -0.025 RESID 51 (T): N 117.490 117.490 119.781 -2.291 RESID 51 (T): HA 4.420 4.420 4.326 0.094 RESID 51 (T): C 175.010 175.010 175.967 -0.957 RESID 51 (T): CA 61.230 61.230 61.500 -0.270 RESID 51 (T): CB 72.860 72.860 70.184 2.676 RESID 51 (T): H 9.380 9.380 8.252 1.128 RESID 52 (E): N 120.490 120.490 122.100 -1.610 RESID 52 (E): HA 3.860 3.860 3.888 -0.028 RESID 52 (E): C 178.660 178.660 178.681 -0.021 RESID 52 (E): CA 61.130 61.130 60.495 0.635 RESID 52 (E): CB 30.280 30.280 29.185 1.095 RESID 52 (E): H 8.910 8.910 8.878 0.032 RESID 53 (K): N 118.660 118.660 119.110 -0.450 RESID 53 (K): HA 4.020 4.020 4.023 -0.003 RESID 53 (K): C 178.190 178.190 178.874 -0.684 RESID 53 (K): CA 60.390 60.390 59.270 1.120 RESID 53 (K): CB 33.210 33.210 32.162 1.048 RESID 53 (K): H 7.890 7.890 8.233 -0.343 RESID 54 (D): N 118.400 118.400 120.403 -2.003 RESID 54 (D): HA 4.200 4.200 4.431 -0.231 RESID 54 (D): C 169.070 169.070 178.667 -9.597 RESID 54 (D): CA 58.300 58.300 57.527 0.773 RESID 54 (D): CB 43.110 43.110 40.977 2.133 RESID 54 (D): H 7.440 7.440 7.637 -0.197 RESID 55 (V): N 118.420 118.420 120.357 -1.937 RESID 55 (V): HA 3.520 3.520 3.668 -0.148 RESID 55 (V): C 176.980 176.980 177.997 -1.017 RESID 55 (V): CA 66.950 66.950 66.978 -0.028 RESID 55 (V): CB 32.360 32.360 31.801 0.559 RESID 55 (V): H 8.150 8.150 8.644 -0.494 RESID 56 (N): N 117.100 117.100 116.088 1.012 RESID 56 (N): HA 4.410 4.410 4.622 -0.212 RESID 56 (N): C 177.330 177.330 176.804 0.526 RESID 56 (N): CA 57.170 57.170 55.076 2.094 RESID 56 (N): CB 39.930 39.930 38.334 1.596 RESID 56 (N): H 8.000 8.000 8.539 -0.539 RESID 57 (I): N 115.580 115.580 119.149 -3.569 RESID 57 (I): HA 3.950 3.950 3.992 -0.042 RESID 57 (I): C 176.980 176.980 176.421 0.559 RESID 57 (I): CA 63.240 63.240 63.219 0.021 RESID 57 (I): CB 39.890 39.890 38.635 1.255 RESID 57 (I): H 7.600 7.600 7.329 0.271 RESID 58 (G): N 124.080 124.080 106.188 17.892 RESID 58 (G): C 173.190 173.190 173.384 -0.194 RESID 58 (G): CA 47.110 47.110 44.750 2.360 RESID 58 (G): H 7.630 7.630 7.592 0.038 RESID 59 (E): N 123.240 123.240 124.491 -1.251 RESID 59 (E): HA 4.240 4.240 4.233 0.007 RESID 59 (E): C 176.750 176.750 176.839 -0.089 RESID 59 (E): CA 59.830 59.830 58.748 1.083 RESID 59 (E): CB 33.100 33.100 30.537 2.563 RESID 59 (E): H 9.350 9.350 8.674 0.676 RESID 60 (V): N 114.370 114.370 114.102 0.268 RESID 60 (V): HA 4.410 4.410 4.758 -0.348 RESID 60 (V): C 170.270 170.270 174.634 -4.364 RESID 60 (V): CA 60.710 60.710 60.940 -0.230 RESID 60 (V): CB 35.150 35.150 33.332 1.818 RESID 60 (V): H 7.640 7.640 7.339 0.301 RESID 61 (V): N 125.780 125.780 122.789 2.991 RESID 61 (V): HA 4.970 4.970 4.961 0.009 RESID 61 (V): C 174.450 174.450 175.053 -0.603 RESID 61 (V): CA 60.260 60.260 59.935 0.325 RESID 61 (V): CB 34.710 34.710 33.529 1.181 RESID 61 (V): H 8.290 8.290 8.691 -0.401 RESID 62 (I): N 124.740 124.740 126.076 -1.336 RESID 62 (I): HA 4.820 4.820 4.773 0.047 RESID 62 (I): C 175.020 175.020 174.659 0.361 RESID 62 (I): CA 60.490 60.490 59.454 1.036 RESID 62 (I): CB 42.560 42.560 40.384 2.176 RESID 62 (I): H 8.580 8.580 8.306 0.274 RESID 63 (F): N 109.510 109.510 127.191 -17.681 RESID 63 (F): HA 5.490 5.490 5.132 0.358 RESID 63 (F): C 173.600 173.600 174.669 -1.069 RESID 63 (F): CA 53.020 53.020 55.959 -2.939 RESID 63 (F): CB 40.150 40.150 40.687 -0.537 RESID 63 (F): H 9.320 9.320 8.222 1.098 RESID 64 (A): N 112.790 112.790 129.152 -16.362 RESID 64 (A): HA 5.430 5.430 5.090 0.340 RESID 64 (A): C 175.040 175.040 175.861 -0.821 RESID 64 (A): CA 50.740 50.740 50.448 0.292 RESID 64 (A): CB 19.690 19.690 18.796 0.894 RESID 64 (A): H 8.840 8.840 8.587 0.253 RESID 65 (V): N 110.260 110.260 117.019 -6.759 RESID 65 (V): HA 5.690 5.690 4.887 0.803 RESID 65 (V): C 175.380 175.380 174.037 1.343 RESID 65 (V): CA 59.060 59.060 59.699 -0.639 RESID 65 (V): CB 38.800 38.800 35.392 3.408 RESID 65 (V): H 8.080 8.080 7.499 0.581 RESID 66 (D): N 119.250 119.250 121.938 -2.688 RESID 66 (D): HA 4.870 4.870 4.903 -0.033 RESID 66 (D): C 175.600 175.600 176.276 -0.676 RESID 66 (D): CA 53.780 53.780 54.517 -0.737 RESID 66 (D): CB 42.910 42.910 43.355 -0.445 RESID 66 (D): H 7.760 7.760 9.080 -1.320 RESID 67 (T): N 112.330 112.330 115.387 -3.057 RESID 67 (T): HA 4.510 4.510 4.487 0.023 RESID 67 (T): C 172.370 172.370 172.973 -0.603 RESID 67 (T): CA 59.650 59.650 60.252 -0.602 RESID 67 (T): CB 70.230 70.230 69.667 0.563 RESID 67 (T): H 7.070 7.070 7.760 -0.690 RESID 68 (K): N 121.380 121.380 120.956 0.424 RESID 68 (K): HA 4.080 4.080 4.372 -0.292 RESID 68 (K): C 176.250 176.250 174.620 1.630 RESID 68 (K): CA 57.470 57.470 55.860 1.610 RESID 68 (K): CB 34.020 34.020 33.297 0.723 RESID 68 (K): H 7.540 7.540 8.314 -0.774 RESID 69 (V): N 125.310 125.310 113.422 11.888 RESID 69 (V): HA 3.320 3.320 4.509 -1.189 RESID 69 (V): C 175.890 175.890 175.717 0.173 RESID 69 (V): CA 64.110 64.110 59.775 4.335 RESID 69 (V): CB 33.810 33.810 34.728 -0.918 RESID 69 (V): H 8.320 8.320 7.798 0.522 RESID 70 (R): N 111.240 111.240 122.638 -11.398 RESID 70 (R): HA 4.160 4.160 4.258 -0.098 RESID 70 (R): C 177.030 177.030 177.611 -0.581 RESID 70 (R): CA 57.630 57.630 57.936 -0.306 RESID 70 (R): CB 31.440 31.440 30.829 0.611 RESID 70 (R): H 9.580 9.580 8.936 0.644 RESID 71 (N): N 120.660 120.660 117.875 2.785 RESID 71 (N): HA 4.670 4.670 4.475 0.195 RESID 71 (N): C 177.530 177.530 176.970 0.560 RESID 71 (N): CA 54.770 54.770 54.596 0.174 RESID 71 (N): CB 37.130 37.130 37.507 -0.376 RESID 71 (N): H 9.170 9.170 8.711 0.459 RESID 72 (K): N 120.730 120.730 122.277 -1.547 RESID 72 (K): HA 4.010 4.010 4.578 -0.568 RESID 72 (K): C 177.790 177.790 178.665 -0.875 RESID 72 (K): CA 59.910 59.910 59.364 0.547 RESID 72 (K): CB 33.260 33.260 32.109 1.151 RESID 72 (K): H 8.400 8.400 8.229 0.171 RESID 73 (E): N 122.670 122.670 119.127 3.543 RESID 73 (E): HA 4.160 4.160 3.946 0.214 RESID 73 (E): C 177.620 177.620 179.189 -1.569 RESID 73 (E): CA 60.380 60.380 59.330 1.050 RESID 73 (E): CB 28.660 28.660 29.141 -0.481 RESID 73 (E): H 9.960 9.960 7.826 2.134 RESID 74 (R): N 117.370 117.370 118.149 -0.779 RESID 74 (R): HA 3.770 3.770 3.935 -0.165 RESID 74 (R): C 177.380 177.380 178.597 -1.217 RESID 74 (R): CA 59.010 59.010 58.824 0.186 RESID 74 (R): CB 32.720 32.720 29.815 2.905 RESID 74 (R): H 6.830 6.830 7.566 -0.736 RESID 75 (F): N 112.920 112.920 116.102 -3.182 RESID 75 (F): HA 4.280 4.280 4.565 -0.285 RESID 75 (F): C 174.870 174.870 177.319 -2.449 RESID 75 (F): CA 57.370 57.370 57.519 -0.149 RESID 75 (F): CB 39.380 39.380 38.226 1.154 RESID 75 (F): H 7.670 7.670 7.328 0.342 RESID 76 (D): N 121.780 121.780 121.172 0.608 RESID 76 (D): HA 4.380 4.380 4.527 -0.147 RESID 76 (D): C 177.380 177.380 177.701 -0.321 RESID 76 (D): CA 57.700 57.700 56.612 1.088 RESID 76 (D): CB 41.270 41.270 40.878 0.392 RESID 76 (D): H 7.210 7.210 7.696 -0.486 RESID 77 (G): N 111.910 111.910 106.711 5.199 RESID 77 (G): C 174.310 174.310 174.463 -0.153 RESID 77 (G): CA 46.290 46.290 45.468 0.822 RESID 77 (G): H 8.920 8.920 7.925 0.995 RESID 78 (K): N 117.910 117.910 119.455 -1.545 RESID 78 (K): HA 4.540 4.540 4.785 -0.245 RESID 78 (K): C 175.910 175.910 175.600 0.310 RESID 78 (K): CA 53.410 53.410 54.803 -1.393 RESID 78 (K): CB 32.780 32.780 35.394 -2.614 RESID 78 (K): H 7.700 7.700 7.506 0.194 RESID 79 (V): N 124.500 124.500 120.730 3.770 RESID 79 (V): HA 3.850 3.850 4.282 -0.432 RESID 79 (V): C 174.140 174.140 174.498 -0.358 RESID 79 (V): CA 64.810 64.810 61.608 3.202 RESID 79 (V): CB 32.390 32.390 32.808 -0.418 RESID 79 (V): H 8.890 8.890 8.215 0.675 RESID 80 (V): N 125.810 125.810 125.794 0.016 RESID 80 (V): HA 4.690 4.690 4.857 -0.167 RESID 80 (V): C 175.270 175.270 175.001 0.269 RESID 80 (V): CA 60.670 60.670 60.383 0.287 RESID 80 (V): CB 35.970 35.970 34.104 1.866 RESID 80 (V): H 7.860 7.860 8.441 -0.581 RESID 81 (L): N 110.550 110.550 129.424 -18.874 RESID 81 (L): HA 4.490 4.490 4.790 -0.300 RESID 81 (L): C 173.930 173.930 175.015 -1.085 RESID 81 (L): CA 54.410 54.410 53.926 0.484 RESID 81 (L): CB 45.100 45.100 43.642 1.458 RESID 81 (L): H 8.790 8.790 9.205 -0.415 RESID 82 (E): N 111.070 111.070 125.771 -14.701 RESID 82 (E): HA 5.460 5.460 4.776 0.684 RESID 82 (E): C 175.440 175.440 175.531 -0.091 RESID 82 (E): CA 56.010 56.010 56.236 -0.226 RESID 82 (E): CB 32.100 32.100 31.275 0.825 RESID 82 (E): H 8.750 8.750 8.733 0.017 RESID 83 (V): N 119.980 119.980 118.531 1.449 RESID 83 (V): HA 4.950 4.950 4.672 0.278 RESID 83 (V): C 172.120 172.120 173.195 -1.075 RESID 83 (V): CA 58.760 58.760 58.233 0.527 RESID 83 (V): CB 34.570 34.570 33.300 1.270 RESID 83 (V): H 9.390 9.390 8.840 0.550 RESID 84 (P): HA 4.740 4.740 4.495 0.245 RESID 84 (P): C 178.300 178.300 177.912 0.388 RESID 84 (P): CA 63.330 63.330 62.630 0.700 RESID 84 (P): CB 33.430 33.430 32.180 1.250 RESID 85 (V): N 122.390 122.390 122.381 0.009 RESID 85 (V): HA 3.320 3.320 3.776 -0.456 RESID 85 (V): C 174.190 174.190 176.459 -2.269 RESID 85 (V): CA 66.540 66.540 64.360 2.180 RESID 85 (V): CB 32.970 32.970 31.843 1.127 RESID 85 (V): H 7.240 7.240 8.668 -1.428 RESID 86 (S): N 125.590 125.590 112.855 12.735 RESID 86 (S): HA 4.020 4.020 4.110 -0.090 RESID 86 (S): C 176.940 176.940 175.747 1.193 RESID 86 (S): CA 60.200 60.200 60.252 -0.052 RESID 86 (S): CB 64.060 64.060 62.620 1.440 RESID 86 (S): H 7.600 7.600 7.950 -0.350 RESID 87 (A): N 125.200 125.200 124.960 0.240 RESID 87 (A): HA 4.280 4.280 4.320 -0.040 RESID 87 (A): C 177.370 177.370 176.438 0.932 RESID 87 (A): CA 57.600 57.600 55.952 1.648 RESID 87 (A): CB 16.620 16.620 16.640 -0.020 RESID 87 (A): H 7.870 7.870 7.752 0.118 RESID 88 (P): HA 4.000 4.000 4.305 -0.305 RESID 88 (P): C 175.090 175.090 176.880 -1.790 RESID 88 (P): CA 65.410 65.410 64.784 0.626 RESID 88 (P): CB 32.130 32.130 31.099 1.031 RESID 89 (I): N 114.700 114.700 117.132 -2.432 RESID 89 (I): HA 3.310 3.310 3.988 -0.678 RESID 89 (I): C 177.850 177.850 177.274 0.576 RESID 89 (I): CA 66.320 66.320 63.517 2.803 RESID 89 (I): CB 38.790 38.790 38.175 0.615 RESID 89 (I): H 6.300 6.300 7.251 -0.951 RESID 90 (K): N 118.530 118.530 117.598 0.932 RESID 90 (K): HA 4.060 4.060 4.410 -0.350 RESID 90 (K): C 177.390 177.390 177.393 -0.003 RESID 90 (K): CA 59.710 59.710 56.756 2.954 RESID 90 (K): CB 33.940 33.940 33.324 0.616 RESID 90 (K): H 7.440 7.440 7.699 -0.259 RESID 91 (D): N 114.670 114.670 119.295 -4.625 RESID 91 (D): HA 4.530 4.530 4.763 -0.233 RESID 91 (D): C 174.350 174.350 176.435 -2.085 RESID 91 (D): CA 55.120 55.120 52.747 2.373 RESID 91 (D): CB 41.530 41.530 41.372 0.158 RESID 91 (D): H 7.700 7.700 8.350 -0.650 RESID 92 (A): N 111.350 111.350 123.096 -11.746 RESID 92 (A): HA 3.830 3.830 3.919 -0.089 RESID 92 (A): C 169.330 169.330 179.229 -9.899 RESID 92 (A): CA 57.220 57.220 55.872 1.348 RESID 92 (A): CB 20.700 20.700 18.612 2.088 RESID 92 (A): H 8.860 8.860 8.238 0.622 RESID 93 (E): N 117.860 117.860 117.387 0.473 RESID 93 (E): HA 3.860 3.860 3.974 -0.114 RESID 93 (E): C 177.970 177.970 178.670 -0.700 RESID 93 (E): CA 61.240 61.240 60.042 1.198 RESID 93 (E): CB 30.570 30.570 28.718 1.851 RESID 93 (E): H 8.520 8.520 8.729 -0.209 RESID 94 (K): N 119.790 119.790 120.107 -0.317 RESID 94 (K): HA 3.930 3.930 4.168 -0.238 RESID 94 (K): C 169.840 169.840 178.803 -8.963 RESID 94 (K): CA 60.600 60.600 58.415 2.185 RESID 94 (K): CB 33.550 33.550 31.791 1.759 RESID 94 (K): H 7.670 7.670 7.369 0.301 RESID 95 (V): N 118.850 118.850 120.523 -1.673 RESID 95 (V): HA 3.590 3.590 3.590 -0.000 RESID 95 (V): C 176.620 176.620 178.015 -1.395 RESID 95 (V): CA 67.220 67.220 67.013 0.207 RESID 95 (V): CB 32.880 32.880 31.741 1.139 RESID 95 (V): H 7.150 7.150 8.457 -1.307 RESID 96 (I): N 119.120 119.120 120.202 -1.082 RESID 96 (I): HA 3.380 3.380 3.546 -0.166 RESID 96 (I): C 177.750 177.750 178.004 -0.254 RESID 96 (I): CA 67.190 67.190 65.611 1.579 RESID 96 (I): CB 38.440 38.440 37.448 0.992 RESID 96 (I): H 8.380 8.380 8.137 0.243 RESID 97 (N): N 117.000 117.000 117.987 -0.987 RESID 97 (N): HA 4.420 4.420 4.472 -0.052 RESID 97 (N): C 178.380 178.380 177.606 0.774 RESID 97 (N): CA 57.430 57.430 56.458 0.972 RESID 97 (N): CB 39.030 39.030 38.449 0.581 RESID 97 (N): H 8.730 8.730 8.087 0.643 RESID 98 (A): N 123.790 123.790 122.774 1.016 RESID 98 (A): HA 4.100 4.100 4.191 -0.091 RESID 98 (A): C 169.600 169.600 179.788 -10.188 RESID 98 (A): CA 55.890 55.890 54.734 1.156 RESID 98 (A): CB 18.850 18.850 18.313 0.537 RESID 98 (A): H 7.950 7.950 8.055 -0.105 RESID 99 (A): N 122.120 122.120 121.831 0.289 RESID 99 (A): HA 3.930 3.930 3.984 -0.054 RESID 99 (A): C 178.700 178.700 179.804 -1.104 RESID 99 (A): CA 55.920 55.920 54.720 1.200 RESID 99 (A): CB 18.960 18.960 18.452 0.508 RESID 99 (A): H 7.930 7.930 8.192 -0.262 RESID 100 (L): N 115.870 115.870 118.248 -2.378 RESID 100 (L): HA 3.900 3.900 4.021 -0.121 RESID 100 (L): C 169.150 169.150 178.386 -9.236 RESID 100 (L): CA 58.140 58.140 57.228 0.911 RESID 100 (L): CB 41.730 41.730 41.304 0.426 RESID 100 (L): H 8.220 8.220 8.031 0.189 RESID 101 (A): N 120.410 120.410 121.595 -1.185 RESID 101 (A): HA 4.100 4.100 4.113 -0.013 RESID 101 (A): C 169.730 169.730 179.593 -9.863 RESID 101 (A): CA 55.680 55.680 54.784 0.896 RESID 101 (A): CB 18.860 18.860 18.114 0.746 RESID 101 (A): H 7.970 7.970 7.684 0.286 RESID 102 (L): N 115.090 115.090 117.712 -2.622 RESID 102 (L): HA 4.120 4.120 4.202 -0.082 RESID 102 (L): C 169.060 169.060 178.119 -9.059 RESID 102 (L): CA 57.870 57.870 57.502 0.368 RESID 102 (L): CB 43.730 43.730 41.481 2.249 RESID 102 (L): H 7.330 7.330 7.790 -0.460 RESID 103 (I): N 110.170 110.170 113.404 -3.234 RESID 103 (I): HA 4.430 4.430 4.177 0.253 RESID 103 (I): C 176.670 176.670 177.518 -0.848 RESID 103 (I): CA 62.520 62.520 62.090 0.430 RESID 103 (I): CB 40.020 40.020 38.870 1.150 RESID 103 (I): H 7.140 7.140 7.421 -0.281 RESID 104 (D): N 122.560 122.560 119.425 3.135 RESID 104 (D): HA 4.650 4.650 4.604 0.046 RESID 104 (D): C 176.670 176.670 176.519 0.151 RESID 104 (D): CA 56.220 56.220 55.906 0.314 RESID 104 (D): CB 42.080 42.080 42.191 -0.110 RESID 104 (D): H 8.000 8.000 8.294 -0.294 RESID 105 (E): N 120.750 120.750 113.362 7.388 RESID 105 (E): HA 4.300 4.300 4.104 0.196 RESID 105 (E): C 175.470 175.470 175.652 -0.182 RESID 105 (E): CA 57.640 57.640 57.836 -0.196 RESID 105 (E): CB 30.870 30.870 27.867 3.002 RESID 105 (E): H 8.030 8.030 7.886 0.144 N HA C CA CB H RESID 3 (R): -5.020 0.268 0.236 -2.080 -1.958 -0.848 RESID 4 (K): -2.792 -0.184 -1.414 2.539 1.592 -0.073 RESID 5 (I): -1.306 -0.400 1.225 1.023 -0.258 -0.347 RESID 6 (I): -2.029 0.398 0.357 2.320 1.630 -0.326 RESID 7 (A): -5.497 0.778 -1.257 1.214 2.982 -0.023 RESID 8 (V): -2.289 0.249 0.352 1.542 1.664 0.652 RESID 9 (T): -0.814 0.144 -0.237 -0.195 0.904 -0.285 RESID 10 (A): -6.922 -0.298 -0.437 2.529 1.764 -1.246 RESID 11 (C): -0.646 0.431 0.735 -0.563 -0.382 -0.187 RESID 12 (A): -15.923 -0.286 -9.138 1.774 1.192 1.901 RESID 13 (T): -5.033 0.228 -0.285 -1.513 1.267 0.488 RESID 14 (G): 1.387 ----- -0.702 2.414 ----- 0.243 RESID 15 (V): -4.495 0.286 -0.342 0.176 2.392 -0.437 RESID 16 (A): 1.070 -0.041 -8.972 1.244 1.440 -0.096 RESID 17 (H): ----- 0.012 -0.577 0.817 2.147 ----- RESID 18 (T): -2.153 -0.492 0.481 0.461 1.124 -0.072 RESID 19 (Y): 0.237 0.027 0.506 -0.429 0.610 -0.156 RESID 20 (M): 1.111 -0.131 -8.442 1.828 1.615 0.622 RESID 21 (A): 0.317 -0.112 -0.448 1.440 1.543 -0.089 RESID 22 (A): -1.051 -0.023 -10.246 1.595 0.949 0.008 RESID 23 (Q): -1.178 -0.176 0.218 1.230 1.048 0.478 RESID 24 (A): -1.711 0.030 -7.932 1.098 1.114 -0.418 RESID 25 (L): -0.783 -0.023 -1.030 1.383 1.537 -0.237 RESID 26 (K): -0.252 -0.094 -8.969 1.745 1.233 -0.075 RESID 27 (K): 0.829 -0.010 -9.159 1.075 1.442 0.452 RESID 28 (G): 18.706 ----- -1.400 1.030 ----- 0.236 RESID 29 (A): -2.152 -0.287 -10.720 1.919 0.341 0.188 RESID 30 (K): -1.144 -0.049 -9.343 2.039 1.032 -0.409 RESID 31 (K): 0.589 -0.065 0.808 1.281 0.812 -0.104 RESID 32 (M): -0.457 -0.352 -0.302 3.843 5.194 -0.032 RESID 33 (G): 16.029 ----- -0.344 1.059 ----- -0.004 RESID 34 (N): -1.844 0.421 -0.722 -0.485 2.673 -0.124 RESID 35 (L): 0.180 -0.222 -0.190 1.046 1.510 0.070 RESID 36 (I): -3.668 0.315 -2.016 0.416 2.572 -0.150 RESID 37 (K): -2.482 -0.109 -0.402 3.313 3.844 -1.134 RESID 38 (V): -1.367 0.003 -1.473 0.708 3.141 0.103 RESID 39 (E): -14.214 0.459 0.559 0.699 1.292 -0.028 RESID 40 (T): -3.827 0.034 1.630 -1.766 0.352 0.056 RESID 41 (Q): -6.902 -0.064 0.614 0.669 -3.599 -0.716 RESID 42 (G): -2.283 ----- 0.562 1.316 ----- -1.194 RESID 43 (A): -3.028 0.316 -6.828 1.550 2.331 -0.079 RESID 44 (T): 11.026 -0.041 0.273 -0.471 0.015 -0.345 RESID 45 (G): -2.943 ----- -0.545 1.086 ----- -0.038 RESID 46 (I): -4.706 0.404 -0.335 0.422 2.433 -0.057 RESID 47 (E): -19.985 0.500 -2.802 -2.975 3.734 -0.038 RESID 48 (N): 3.370 -0.399 -1.573 1.480 -0.864 1.036 RESID 49 (E): -4.051 -0.194 2.988 0.996 3.457 -0.691 RESID 50 (L): -16.769 0.305 1.234 0.778 0.932 -0.025 RESID 51 (T): -2.291 0.094 -0.957 -0.270 2.676 1.128 RESID 52 (E): -1.610 -0.028 -0.021 0.635 1.095 0.032 RESID 53 (K): -0.450 -0.003 -0.684 1.120 1.048 -0.343 RESID 54 (D): -2.003 -0.231 -9.597 0.773 2.133 -0.197 RESID 55 (V): -1.937 -0.148 -1.017 -0.028 0.559 -0.494 RESID 56 (N): 1.012 -0.212 0.526 2.094 1.596 -0.539 RESID 57 (I): -3.569 -0.042 0.559 0.021 1.255 0.271 RESID 58 (G): 17.892 ----- -0.194 2.360 ----- 0.038 RESID 59 (E): -1.251 0.007 -0.089 1.083 2.563 0.676 RESID 60 (V): 0.268 -0.348 -4.364 -0.230 1.818 0.301 RESID 61 (V): 2.991 0.009 -0.603 0.325 1.181 -0.401 RESID 62 (I): -1.336 0.047 0.361 1.036 2.176 0.274 RESID 63 (F): -17.681 0.358 -1.069 -2.939 -0.537 1.098 RESID 64 (A): -16.362 0.340 -0.821 0.292 0.894 0.253 RESID 65 (V): -6.759 0.803 1.343 -0.639 3.408 0.581 RESID 66 (D): -2.688 -0.033 -0.676 -0.737 -0.445 -1.320 RESID 67 (T): -3.057 0.023 -0.603 -0.602 0.563 -0.690 RESID 68 (K): 0.424 -0.292 1.630 1.610 0.723 -0.774 RESID 69 (V): 11.888 -1.189 0.173 4.335 -0.918 0.522 RESID 70 (R): -11.398 -0.098 -0.581 -0.306 0.611 0.644 RESID 71 (N): 2.785 0.195 0.560 0.174 -0.376 0.459 RESID 72 (K): -1.547 -0.568 -0.875 0.547 1.151 0.171 RESID 73 (E): 3.543 0.214 -1.569 1.050 -0.481 2.134 RESID 74 (R): -0.779 -0.165 -1.217 0.186 2.905 -0.736 RESID 75 (F): -3.182 -0.285 -2.449 -0.149 1.154 0.342 RESID 76 (D): 0.608 -0.147 -0.321 1.088 0.392 -0.486 RESID 77 (G): 5.199 ----- -0.153 0.822 ----- 0.995 RESID 78 (K): -1.545 -0.245 0.310 -1.393 -2.614 0.194 RESID 79 (V): 3.770 -0.432 -0.358 3.202 -0.418 0.675 RESID 80 (V): 0.016 -0.167 0.269 0.287 1.866 -0.581 RESID 81 (L): -18.874 -0.300 -1.085 0.484 1.458 -0.415 RESID 82 (E): -14.701 0.684 -0.091 -0.226 0.825 0.017 RESID 83 (V): 1.449 0.278 -1.075 0.527 1.270 0.550 RESID 84 (P): ----- 0.245 0.388 0.700 1.250 ----- RESID 85 (V): 0.009 -0.456 -2.269 2.180 1.127 -1.428 RESID 86 (S): 12.735 -0.090 1.193 -0.052 1.440 -0.350 RESID 87 (A): 0.240 -0.040 0.932 1.648 -0.020 0.118 RESID 88 (P): ----- -0.305 -1.790 0.626 1.031 ----- RESID 89 (I): -2.432 -0.678 0.576 2.803 0.615 -0.951 RESID 90 (K): 0.932 -0.350 -0.003 2.954 0.616 -0.259 RESID 91 (D): -4.625 -0.233 -2.085 2.373 0.158 -0.650 RESID 92 (A): -11.746 -0.089 -9.899 1.348 2.088 0.622 RESID 93 (E): 0.473 -0.114 -0.700 1.198 1.851 -0.209 RESID 94 (K): -0.317 -0.238 -8.963 2.185 1.759 0.301 RESID 95 (V): -1.673 -0.000 -1.395 0.207 1.139 -1.307 RESID 96 (I): -1.082 -0.166 -0.254 1.579 0.992 0.243 RESID 97 (N): -0.987 -0.052 0.774 0.972 0.581 0.643 RESID 98 (A): 1.016 -0.091 -10.188 1.156 0.537 -0.105 RESID 99 (A): 0.289 -0.054 -1.104 1.200 0.508 -0.262 RESID 100 (L): -2.378 -0.121 -9.236 0.911 0.426 0.189 RESID 101 (A): -1.185 -0.013 -9.863 0.896 0.746 0.286 RESID 102 (L): -2.622 -0.082 -9.059 0.368 2.249 -0.460 RESID 103 (I): -3.234 0.253 -0.848 0.430 1.150 -0.281 RESID 104 (D): 3.135 0.046 0.151 0.314 -0.110 -0.294 RESID 105 (E): 7.388 0.196 -0.182 -0.196 3.002 0.144 DATA CS_STAT_INFO N RMS: 6.726 ppm Count: 101 Average Difference: 1.635 +/- 6.556 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 111 Average Difference: 0.033 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 3.877 ppm Count: 104 Average Difference: 1.773 +/- 3.465 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 104 Average Difference: -0.855 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 97 Average Difference: -1.183 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 101 Average Difference: 0.034 +/- 0.602 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 118.102 2.848 RESID 2 (K): HA 4.330 4.330 3.984 0.346 RESID 2 (K): C 176.040 176.040 175.536 0.504 RESID 2 (K): CA 57.850 57.850 57.313 0.537 RESID 2 (K): CB 33.480 33.480 30.140 3.340 RESID 2 (K): H 8.220 8.220 8.476 -0.256 RESID 3 (R): N 120.340 120.340 120.067 0.273 RESID 3 (R): HA 4.660 4.660 4.336 0.324 RESID 3 (R): C 175.960 175.960 175.618 0.342 RESID 3 (R): CA 53.810 53.810 54.864 -1.054 RESID 3 (R): CB 29.710 29.710 31.782 -2.072 RESID 3 (R): H 8.220 8.220 7.616 0.604 RESID 4 (K): N 121.540 121.540 124.930 -3.390 RESID 4 (K): HA 4.770 4.770 4.987 -0.217 RESID 4 (K): C 174.820 174.820 176.004 -1.184 RESID 4 (K): CA 57.230 57.230 55.525 1.705 RESID 4 (K): CB 33.800 33.800 32.305 1.495 RESID 4 (K): H 8.880 8.880 8.676 0.204 RESID 5 (I): N 125.030 125.030 125.426 -0.396 RESID 5 (I): HA 4.530 4.530 4.518 0.012 RESID 5 (I): C 175.420 175.420 174.516 0.904 RESID 5 (I): CA 61.120 61.120 60.112 1.008 RESID 5 (I): CB 41.880 41.880 41.136 0.744 RESID 5 (I): H 8.760 8.760 8.637 0.123 RESID 6 (I): N 119.270 119.270 122.744 -3.474 RESID 6 (I): HA 5.440 5.440 5.020 0.420 RESID 6 (I): C 173.880 173.880 173.741 0.139 RESID 6 (I): CA 60.480 60.480 58.082 2.398 RESID 6 (I): CB 42.120 42.120 38.181 3.939 RESID 6 (I): H 8.110 8.110 8.020 0.090 RESID 7 (A): N 122.330 122.330 129.290 -6.960 RESID 7 (A): HA 5.780 5.780 5.160 0.620 RESID 7 (A): C 173.950 173.950 175.128 -1.178 RESID 7 (A): CA 51.280 51.280 50.081 1.198 RESID 7 (A): CB 25.930 25.930 23.084 2.846 RESID 7 (A): H 8.790 8.790 9.012 -0.222 RESID 8 (V): N 119.860 119.860 123.361 -3.501 RESID 8 (V): HA 5.190 5.190 4.988 0.202 RESID 8 (V): C 175.590 175.590 175.237 0.353 RESID 8 (V): CA 61.340 61.340 60.944 0.396 RESID 8 (V): CB 36.650 36.650 35.143 1.507 RESID 8 (V): H 8.950 8.950 8.801 0.149 RESID 9 (T): N 116.320 116.320 119.306 -2.986 RESID 9 (T): HA 5.500 5.500 5.337 0.163 RESID 9 (T): C 172.920 172.920 173.621 -0.701 RESID 9 (T): CA 59.470 59.470 59.517 -0.047 RESID 9 (T): CB 71.510 71.510 69.558 1.952 RESID 9 (T): H 8.860 8.860 9.219 -0.359 RESID 10 (A): N 121.780 121.780 129.495 -7.715 RESID 10 (A): HA 4.800 4.800 5.291 -0.491 RESID 10 (A): C 174.680 174.680 175.856 -1.176 RESID 10 (A): CA 54.300 54.300 50.638 3.663 RESID 10 (A): CB 22.940 22.940 21.119 1.821 RESID 10 (A): H 7.710 7.710 8.709 -0.999 RESID 11 (C): N 121.780 121.780 122.331 -0.551 RESID 11 (C): HA 5.160 5.160 4.698 0.462 RESID 11 (C): C 174.700 174.700 173.480 1.220 RESID 11 (C): CA 57.150 57.150 57.376 -0.226 RESID 11 (C): CB 30.830 30.830 31.123 -0.293 RESID 11 (C): H 8.140 8.140 8.637 -0.497 RESID 12 (A): N 113.900 113.900 130.137 -16.237 RESID 12 (A): HA 4.220 4.220 4.462 -0.242 RESID 12 (A): C 168.950 168.950 177.584 -8.634 RESID 12 (A): CA 55.270 55.270 53.768 1.502 RESID 12 (A): CB 20.320 20.320 19.800 0.520 RESID 12 (A): H 10.630 10.630 8.884 1.746 RESID 13 (T): N 109.490 109.490 112.167 -2.677 RESID 13 (T): HA 4.390 4.390 4.402 -0.012 RESID 13 (T): C 174.870 174.870 174.969 -0.099 RESID 13 (T): CA 62.910 62.910 62.178 0.732 RESID 13 (T): CB 70.640 70.640 68.453 2.187 RESID 13 (T): H 8.180 8.180 7.990 0.190 RESID 14 (G): N 111.450 111.450 116.089 -4.639 RESID 14 (G): C 173.680 173.680 175.720 -2.040 RESID 14 (G): CA 47.050 47.050 44.834 2.216 RESID 14 (G): H 7.880 7.880 8.392 -0.512 RESID 15 (V): N 119.530 119.530 117.833 1.697 RESID 15 (V): HA 4.110 4.110 3.964 0.146 RESID 15 (V): C 176.860 176.860 176.917 -0.057 RESID 15 (V): CA 64.740 64.740 64.727 0.013 RESID 15 (V): CB 33.690 33.690 31.246 2.444 RESID 15 (V): H 8.250 8.250 8.275 -0.025 RESID 16 (A): N 123.230 123.230 123.352 -0.122 RESID 16 (A): HA 4.230 4.230 4.127 0.103 RESID 16 (A): C 170.610 170.610 179.358 -8.748 RESID 16 (A): CA 56.280 56.280 54.518 1.762 RESID 16 (A): CB 19.320 19.320 18.180 1.140 RESID 16 (A): H 8.430 8.430 8.165 0.265 RESID 17 (H): HA 4.380 4.380 4.329 0.051 RESID 17 (H): C 177.260 177.260 177.806 -0.546 RESID 17 (H): CA 60.060 60.060 59.857 0.203 RESID 17 (H): CB 31.990 31.990 29.667 2.323 RESID 18 (T): N 115.830 115.830 116.775 -0.945 RESID 18 (T): HA 3.540 3.540 4.021 -0.481 RESID 18 (T): C 176.690 176.690 176.431 0.259 RESID 18 (T): CA 67.700 67.700 67.373 0.327 RESID 18 (T): CB 69.550 69.550 68.739 0.811 RESID 18 (T): H 7.590 7.590 7.717 -0.127 RESID 19 (Y): N 121.050 121.050 120.189 0.861 RESID 19 (Y): HA 4.340 4.340 4.441 -0.101 RESID 19 (Y): C 178.420 178.420 177.830 0.590 RESID 19 (Y): CA 61.220 61.220 61.475 -0.255 RESID 19 (Y): CB 38.400 38.400 38.127 0.274 RESID 19 (Y): H 7.710 7.710 7.584 0.126 RESID 20 (M): N 120.220 120.220 119.949 0.271 RESID 20 (M): HA 4.160 4.160 4.133 0.026 RESID 20 (M): C 169.550 169.550 177.879 -8.329 RESID 20 (M): CA 60.050 60.050 56.743 3.307 RESID 20 (M): CB 34.410 34.410 32.097 2.313 RESID 20 (M): H 8.470 8.470 8.276 0.194 RESID 21 (A): N 122.280 122.280 121.856 0.424 RESID 21 (A): HA 3.870 3.870 3.992 -0.122 RESID 21 (A): C 178.630 178.630 179.117 -0.487 RESID 21 (A): CA 56.760 56.760 55.460 1.300 RESID 21 (A): CB 19.690 19.690 18.122 1.568 RESID 21 (A): H 8.490 8.490 8.325 0.165 RESID 22 (A): N 120.240 120.240 120.624 -0.384 RESID 22 (A): HA 3.900 3.900 3.860 0.040 RESID 22 (A): C 169.200 169.200 179.798 -10.598 RESID 22 (A): CA 56.880 56.880 55.015 1.865 RESID 22 (A): CB 19.560 19.560 18.260 1.300 RESID 22 (A): H 7.660 7.660 7.631 0.029 RESID 23 (Q): N 116.680 116.680 118.901 -2.221 RESID 23 (Q): HA 3.940 3.940 3.986 -0.046 RESID 23 (Q): C 178.500 178.500 178.536 -0.036 RESID 23 (Q): CA 59.550 59.550 58.846 0.703 RESID 23 (Q): CB 29.660 29.660 28.800 0.860 RESID 23 (Q): H 8.430 8.430 7.889 0.541 RESID 24 (A): N 121.760 121.760 122.736 -0.976 RESID 24 (A): HA 4.140 4.140 4.045 0.095 RESID 24 (A): C 171.490 171.490 179.468 -7.978 RESID 24 (A): CA 56.060 56.060 55.211 0.849 RESID 24 (A): CB 19.760 19.760 18.607 1.153 RESID 24 (A): H 8.130 8.130 8.285 -0.155 RESID 25 (L): N 118.730 118.730 120.709 -1.979 RESID 25 (L): HA 3.850 3.850 4.022 -0.172 RESID 25 (L): C 177.990 177.990 178.434 -0.444 RESID 25 (L): CA 59.280 59.280 57.869 1.411 RESID 25 (L): CB 43.190 43.190 41.670 1.520 RESID 25 (L): H 8.030 8.030 8.424 -0.394 RESID 26 (K): N 118.850 118.850 119.058 -0.208 RESID 26 (K): HA 3.840 3.840 3.898 -0.058 RESID 26 (K): C 169.460 169.460 178.984 -9.524 RESID 26 (K): CA 61.420 61.420 59.719 1.701 RESID 26 (K): CB 33.440 33.440 32.237 1.203 RESID 26 (K): H 8.000 8.000 8.056 -0.056 RESID 27 (K): N 120.350 120.350 118.778 1.572 RESID 27 (K): HA 3.990 3.990 4.121 -0.131 RESID 27 (K): C 169.670 169.670 179.224 -9.554 RESID 27 (K): CA 60.700 60.700 58.751 1.949 RESID 27 (K): CB 33.620 33.620 32.114 1.506 RESID 27 (K): H 8.350 8.350 8.146 0.204 RESID 28 (G): N 125.170 125.170 106.432 18.738 RESID 28 (G): C 174.520 174.520 175.826 -1.306 RESID 28 (G): CA 47.870 47.870 46.931 0.939 RESID 28 (G): H 8.410 8.410 8.271 0.139 RESID 29 (A): N 122.370 122.370 123.882 -1.512 RESID 29 (A): HA 3.820 3.820 4.139 -0.319 RESID 29 (A): C 169.050 169.050 179.209 -10.159 RESID 29 (A): CA 56.840 56.840 54.501 2.339 RESID 29 (A): CB 18.800 18.800 18.299 0.501 RESID 29 (A): H 8.280 8.280 7.892 0.388 RESID 30 (K): N 117.490 117.490 119.232 -1.742 RESID 30 (K): HA 4.130 4.130 4.095 0.035 RESID 30 (K): C 170.330 170.330 179.119 -8.789 RESID 30 (K): CA 60.420 60.420 58.656 1.764 RESID 30 (K): CB 33.230 33.230 32.382 0.848 RESID 30 (K): H 7.720 7.720 7.954 -0.234 RESID 31 (K): N 121.050 121.050 120.138 0.912 RESID 31 (K): HA 4.020 4.020 4.101 -0.081 RESID 31 (K): C 178.160 178.160 177.511 0.649 RESID 31 (K): CA 60.360 60.360 58.874 1.486 RESID 31 (K): CB 33.380 33.380 32.539 0.841 RESID 31 (K): H 7.930 7.930 7.737 0.193 RESID 32 (M): N 114.620 114.620 115.890 -1.270 RESID 32 (M): HA 4.240 4.240 4.572 -0.332 RESID 32 (M): C 175.810 175.810 175.992 -0.182 RESID 32 (M): CA 57.400 57.400 53.621 3.779 RESID 32 (M): CB 37.710 37.710 32.283 5.426 RESID 32 (M): H 7.420 7.420 7.427 -0.007 RESID 33 (G): N 124.900 124.900 109.905 14.995 RESID 33 (G): C 174.340 174.340 173.762 0.578 RESID 33 (G): CA 46.830 46.830 46.003 0.827 RESID 33 (G): H 7.860 7.860 8.163 -0.303 RESID 34 (N): N 116.070 116.070 117.434 -1.364 RESID 34 (N): HA 5.210 5.210 5.058 0.152 RESID 34 (N): C 173.080 173.080 174.057 -0.977 RESID 34 (N): CA 52.770 52.770 52.169 0.602 RESID 34 (N): CB 42.880 42.880 42.017 0.863 RESID 34 (N): H 8.160 8.160 7.714 0.446 RESID 35 (L): N 121.450 121.450 122.574 -1.124 RESID 35 (L): HA 4.620 4.620 4.657 -0.037 RESID 35 (L): C 174.930 174.930 175.240 -0.310 RESID 35 (L): CA 55.150 55.150 53.816 1.334 RESID 35 (L): CB 44.760 44.760 42.474 2.286 RESID 35 (L): H 8.770 8.770 8.217 0.553 RESID 36 (I): N 119.690 119.690 124.552 -4.862 RESID 36 (I): HA 5.660 5.660 4.798 0.862 RESID 36 (I): C 172.620 172.620 175.096 -2.476 RESID 36 (I): CA 59.410 59.410 59.479 -0.069 RESID 36 (I): CB 44.340 44.340 40.678 3.662 RESID 36 (I): H 8.390 8.390 8.392 -0.002 RESID 37 (K): N 126.230 126.230 129.386 -3.156 RESID 37 (K): HA 4.590 4.590 4.658 -0.068 RESID 37 (K): C 174.340 174.340 174.617 -0.277 RESID 37 (K): CA 57.050 57.050 54.041 3.009 RESID 37 (K): CB 36.860 36.860 33.137 3.723 RESID 37 (K): H 7.210 7.210 9.082 -1.871 RESID 38 (V): N 124.270 124.270 125.829 -1.559 RESID 38 (V): HA 4.920 4.920 4.774 0.146 RESID 38 (V): C 174.660 174.660 175.818 -1.158 RESID 38 (V): CA 61.420 61.420 61.449 -0.029 RESID 38 (V): CB 35.020 35.020 32.388 2.632 RESID 38 (V): H 8.760 8.760 8.660 0.100 RESID 39 (E): N 114.800 114.800 128.609 -13.809 RESID 39 (E): HA 5.020 5.020 4.579 0.441 RESID 39 (E): C 175.680 175.680 175.545 0.135 RESID 39 (E): CA 55.680 55.680 54.939 0.741 RESID 39 (E): CB 33.940 33.940 32.612 1.328 RESID 39 (E): H 9.210 9.210 9.304 -0.094 RESID 40 (T): N 115.120 115.120 123.416 -8.296 RESID 40 (T): HA 5.180 5.180 4.851 0.329 RESID 40 (T): C 174.200 174.200 173.161 1.039 RESID 40 (T): CA 59.710 59.710 61.858 -2.147 RESID 40 (T): CB 71.270 71.270 68.809 2.461 RESID 40 (T): H 8.500 8.500 8.432 0.068 RESID 41 (Q): N 119.850 119.850 128.388 -8.538 RESID 41 (Q): HA 4.990 4.990 4.851 0.139 RESID 41 (Q): C 175.110 175.110 176.323 -1.213 RESID 41 (Q): CA 54.980 54.980 54.374 0.606 RESID 41 (Q): CB 29.780 29.780 30.007 -0.227 RESID 41 (Q): H 8.470 8.470 8.420 0.050 RESID 42 (G): N 109.530 109.530 114.802 -5.272 RESID 42 (G): C 174.750 174.750 173.738 1.012 RESID 42 (G): CA 45.630 45.630 44.777 0.853 RESID 42 (G): H 7.890 7.890 8.581 -0.691 RESID 43 (A): N 123.850 123.850 128.348 -4.498 RESID 43 (A): HA 4.170 4.170 3.893 0.277 RESID 43 (A): C 169.490 169.490 176.971 -7.481 RESID 43 (A): CA 56.170 56.170 54.681 1.489 RESID 43 (A): CB 19.910 19.910 17.101 2.809 RESID 43 (A): H 8.730 8.730 8.212 0.518 RESID 44 (T): N 122.380 122.380 116.080 6.300 RESID 44 (T): HA 4.390 4.390 4.459 -0.069 RESID 44 (T): C 174.260 174.260 174.873 -0.613 RESID 44 (T): CA 62.190 62.190 63.009 -0.819 RESID 44 (T): CB 70.080 70.080 70.504 -0.424 RESID 44 (T): H 7.950 7.950 8.083 -0.133 RESID 45 (G): N 109.360 109.360 109.595 -0.235 RESID 45 (G): C 172.380 172.380 172.577 -0.197 RESID 45 (G): CA 45.510 45.510 43.745 1.764 RESID 45 (G): H 7.560 7.560 7.579 -0.019 RESID 46 (I): N 122.050 122.050 121.013 1.037 RESID 46 (I): HA 4.780 4.780 4.284 0.496 RESID 46 (I): C 176.010 176.010 174.839 1.171 RESID 46 (I): CA 61.950 61.950 60.573 1.377 RESID 46 (I): CB 40.810 40.810 40.743 0.067 RESID 46 (I): H 8.480 8.480 8.276 0.204 RESID 47 (E): N 109.160 109.160 127.609 -18.449 RESID 47 (E): HA 4.660 4.660 4.520 0.140 RESID 47 (E): C 174.750 174.750 177.003 -2.253 RESID 47 (E): CA 55.940 55.940 55.815 0.125 RESID 47 (E): CB 33.640 33.640 30.937 2.703 RESID 47 (E): H 9.000 9.000 8.865 0.135 RESID 48 (N): N 120.510 120.510 121.968 -1.458 RESID 48 (N): HA 4.230 4.230 4.306 -0.076 RESID 48 (N): C 173.090 173.090 174.256 -1.166 RESID 48 (N): CA 54.770 54.770 54.755 0.015 RESID 48 (N): CB 38.800 38.800 38.341 0.459 RESID 48 (N): H 8.930 8.930 8.743 0.187 RESID 49 (E): N 114.160 114.160 119.545 -5.385 RESID 49 (E): HA 3.890 3.890 4.074 -0.184 RESID 49 (E): C 177.780 177.780 175.576 2.204 RESID 49 (E): CA 57.870 57.870 57.207 0.663 RESID 49 (E): CB 31.900 31.900 29.319 2.581 RESID 49 (E): H 7.690 7.690 8.195 -0.505 RESID 50 (L): N 109.440 109.440 127.967 -18.527 RESID 50 (L): HA 4.680 4.680 4.297 0.383 RESID 50 (L): C 177.490 177.490 176.715 0.775 RESID 50 (L): CA 55.520 55.520 55.394 0.126 RESID 50 (L): CB 43.440 43.440 42.251 1.189 RESID 50 (L): H 9.560 9.560 9.453 0.107 RESID 51 (T): N 117.490 117.490 117.166 0.324 RESID 51 (T): HA 4.420 4.420 4.306 0.114 RESID 51 (T): C 175.010 175.010 175.832 -0.822 RESID 51 (T): CA 61.230 61.230 61.139 0.091 RESID 51 (T): CB 72.860 72.860 69.861 2.999 RESID 51 (T): H 9.380 9.380 8.090 1.290 RESID 52 (E): N 120.490 120.490 124.725 -4.235 RESID 52 (E): HA 3.860 3.860 3.860 0.000 RESID 52 (E): C 178.660 178.660 178.765 -0.105 RESID 52 (E): CA 61.130 61.130 60.551 0.579 RESID 52 (E): CB 30.280 30.280 29.360 0.920 RESID 52 (E): H 8.910 8.910 8.933 -0.023 RESID 53 (K): N 118.660 118.660 119.341 -0.681 RESID 53 (K): HA 4.020 4.020 4.068 -0.048 RESID 53 (K): C 178.190 178.190 178.548 -0.358 RESID 53 (K): CA 60.390 60.390 59.109 1.281 RESID 53 (K): CB 33.210 33.210 31.778 1.432 RESID 53 (K): H 7.890 7.890 8.352 -0.462 RESID 54 (D): N 118.400 118.400 119.266 -0.866 RESID 54 (D): HA 4.200 4.200 4.449 -0.249 RESID 54 (D): C 169.070 169.070 178.793 -9.723 RESID 54 (D): CA 58.300 58.300 57.623 0.677 RESID 54 (D): CB 43.110 43.110 40.754 2.356 RESID 54 (D): H 7.440 7.440 7.491 -0.051 RESID 55 (V): N 118.420 118.420 121.042 -2.622 RESID 55 (V): HA 3.520 3.520 3.788 -0.268 RESID 55 (V): C 176.980 176.980 177.545 -0.565 RESID 55 (V): CA 66.950 66.950 66.596 0.354 RESID 55 (V): CB 32.360 32.360 31.335 1.025 RESID 55 (V): H 8.150 8.150 8.452 -0.302 RESID 56 (N): N 117.100 117.100 115.712 1.388 RESID 56 (N): HA 4.410 4.410 4.583 -0.173 RESID 56 (N): C 177.330 177.330 177.511 -0.181 RESID 56 (N): CA 57.170 57.170 55.577 1.593 RESID 56 (N): CB 39.930 39.930 39.007 0.923 RESID 56 (N): H 8.000 8.000 8.103 -0.103 RESID 57 (I): N 115.580 115.580 117.671 -2.091 RESID 57 (I): HA 3.950 3.950 4.163 -0.213 RESID 57 (I): C 176.980 176.980 176.623 0.357 RESID 57 (I): CA 63.240 63.240 61.048 2.192 RESID 57 (I): CB 39.890 39.890 37.826 2.064 RESID 57 (I): H 7.600 7.600 7.443 0.157 RESID 58 (G): N 124.080 124.080 108.395 15.685 RESID 58 (G): C 173.190 173.190 174.693 -1.503 RESID 58 (G): CA 47.110 47.110 45.231 1.879 RESID 58 (G): H 7.630 7.630 8.147 -0.517 RESID 59 (E): N 123.240 123.240 126.368 -3.128 RESID 59 (E): HA 4.240 4.240 4.344 -0.104 RESID 59 (E): C 176.750 176.750 177.139 -0.389 RESID 59 (E): CA 59.830 59.830 58.307 1.523 RESID 59 (E): CB 33.100 33.100 30.575 2.525 RESID 59 (E): H 9.350 9.350 8.810 0.540 RESID 60 (V): N 114.370 114.370 113.189 1.181 RESID 60 (V): HA 4.410 4.410 4.252 0.158 RESID 60 (V): C 170.270 170.270 174.753 -4.483 RESID 60 (V): CA 60.710 60.710 61.182 -0.472 RESID 60 (V): CB 35.150 35.150 32.887 2.263 RESID 60 (V): H 7.640 7.640 7.662 -0.022 RESID 61 (V): N 125.780 125.780 123.633 2.147 RESID 61 (V): HA 4.970 4.970 4.708 0.262 RESID 61 (V): C 174.450 174.450 175.053 -0.603 RESID 61 (V): CA 60.260 60.260 60.194 0.065 RESID 61 (V): CB 34.710 34.710 32.592 2.119 RESID 61 (V): H 8.290 8.290 8.701 -0.411 RESID 62 (I): N 124.740 124.740 126.902 -2.162 RESID 62 (I): HA 4.820 4.820 5.018 -0.198 RESID 62 (I): C 175.020 175.020 174.673 0.347 RESID 62 (I): CA 60.490 60.490 59.478 1.012 RESID 62 (I): CB 42.560 42.560 40.299 2.261 RESID 62 (I): H 8.580 8.580 8.622 -0.042 RESID 63 (F): N 109.510 109.510 125.505 -15.995 RESID 63 (F): HA 5.490 5.490 5.280 0.210 RESID 63 (F): C 173.600 173.600 174.173 -0.573 RESID 63 (F): CA 53.020 53.020 55.741 -2.721 RESID 63 (F): CB 40.150 40.150 43.039 -2.889 RESID 63 (F): H 9.320 9.320 9.061 0.259 RESID 64 (A): N 112.790 112.790 126.801 -14.011 RESID 64 (A): HA 5.430 5.430 5.731 -0.301 RESID 64 (A): C 175.040 175.040 175.762 -0.722 RESID 64 (A): CA 50.740 50.740 50.461 0.279 RESID 64 (A): CB 19.690 19.690 20.282 -0.592 RESID 64 (A): H 8.840 8.840 9.311 -0.471 RESID 65 (V): N 110.260 110.260 118.156 -7.896 RESID 65 (V): HA 5.690 5.690 4.840 0.850 RESID 65 (V): C 175.380 175.380 174.190 1.190 RESID 65 (V): CA 59.060 59.060 59.528 -0.468 RESID 65 (V): CB 38.800 38.800 35.211 3.589 RESID 65 (V): H 8.080 8.080 7.577 0.503 RESID 66 (D): N 119.250 119.250 123.294 -4.044 RESID 66 (D): HA 4.870 4.870 4.830 0.040 RESID 66 (D): C 175.600 175.600 176.337 -0.737 RESID 66 (D): CA 53.780 53.780 55.192 -1.412 RESID 66 (D): CB 42.910 42.910 42.916 -0.006 RESID 66 (D): H 7.760 7.760 9.137 -1.377 RESID 67 (T): N 112.330 112.330 114.698 -2.368 RESID 67 (T): HA 4.510 4.510 4.567 -0.057 RESID 67 (T): C 172.370 172.370 172.967 -0.597 RESID 67 (T): CA 59.650 59.650 60.299 -0.649 RESID 67 (T): CB 70.230 70.230 70.878 -0.648 RESID 67 (T): H 7.070 7.070 7.705 -0.635 RESID 68 (K): N 121.380 121.380 120.182 1.198 RESID 68 (K): HA 4.080 4.080 4.344 -0.264 RESID 68 (K): C 176.250 176.250 175.623 0.627 RESID 68 (K): CA 57.470 57.470 55.605 1.865 RESID 68 (K): CB 34.020 34.020 33.033 0.987 RESID 68 (K): H 7.540 7.540 8.176 -0.636 RESID 69 (V): N 125.310 125.310 119.345 5.965 RESID 69 (V): HA 3.320 3.320 4.433 -1.113 RESID 69 (V): C 175.890 175.890 175.937 -0.047 RESID 69 (V): CA 64.110 64.110 60.895 3.215 RESID 69 (V): CB 33.810 33.810 33.611 0.199 RESID 69 (V): H 8.320 8.320 8.153 0.167 RESID 70 (R): N 111.240 111.240 124.287 -13.047 RESID 70 (R): HA 4.160 4.160 4.227 -0.067 RESID 70 (R): C 177.030 177.030 178.289 -1.259 RESID 70 (R): CA 57.630 57.630 59.461 -1.831 RESID 70 (R): CB 31.440 31.440 30.740 0.700 RESID 70 (R): H 9.580 9.580 9.307 0.273 RESID 71 (N): N 120.660 120.660 117.737 2.923 RESID 71 (N): HA 4.670 4.670 4.638 0.032 RESID 71 (N): C 177.530 177.530 176.785 0.745 RESID 71 (N): CA 54.770 54.770 54.501 0.269 RESID 71 (N): CB 37.130 37.130 37.888 -0.758 RESID 71 (N): H 9.170 9.170 8.464 0.706 RESID 72 (K): N 120.730 120.730 121.779 -1.049 RESID 72 (K): HA 4.010 4.010 4.620 -0.610 RESID 72 (K): C 177.790 177.790 178.431 -0.641 RESID 72 (K): CA 59.910 59.910 59.723 0.187 RESID 72 (K): CB 33.260 33.260 32.244 1.016 RESID 72 (K): H 8.400 8.400 8.259 0.141 RESID 73 (E): N 122.670 122.670 117.990 4.680 RESID 73 (E): HA 4.160 4.160 3.991 0.169 RESID 73 (E): C 177.620 177.620 178.872 -1.252 RESID 73 (E): CA 60.380 60.380 58.940 1.440 RESID 73 (E): CB 28.660 28.660 29.000 -0.340 RESID 73 (E): H 9.960 9.960 7.817 2.143 RESID 74 (R): N 117.370 117.370 117.065 0.305 RESID 74 (R): HA 3.770 3.770 4.184 -0.414 RESID 74 (R): C 177.380 177.380 176.614 0.766 RESID 74 (R): CA 59.010 59.010 57.071 1.939 RESID 74 (R): CB 32.720 32.720 29.862 2.858 RESID 74 (R): H 6.830 6.830 7.505 -0.675 RESID 75 (F): N 112.920 112.920 119.174 -6.254 RESID 75 (F): HA 4.280 4.280 4.793 -0.513 RESID 75 (F): C 174.870 174.870 176.528 -1.658 RESID 75 (F): CA 57.370 57.370 56.570 0.800 RESID 75 (F): CB 39.380 39.380 38.264 1.116 RESID 75 (F): H 7.670 7.670 7.689 -0.019 RESID 76 (D): N 121.780 121.780 122.357 -0.577 RESID 76 (D): HA 4.380 4.380 4.476 -0.096 RESID 76 (D): C 177.380 177.380 176.972 0.408 RESID 76 (D): CA 57.700 57.700 56.555 1.145 RESID 76 (D): CB 41.270 41.270 40.148 1.123 RESID 76 (D): H 7.210 7.210 7.761 -0.551 RESID 77 (G): N 111.910 111.910 107.444 4.466 RESID 77 (G): C 174.310 174.310 174.096 0.214 RESID 77 (G): CA 46.290 46.290 44.695 1.595 RESID 77 (G): H 8.920 8.920 8.692 0.228 RESID 78 (K): N 117.910 117.910 120.104 -2.194 RESID 78 (K): HA 4.540 4.540 4.731 -0.191 RESID 78 (K): C 175.910 175.910 175.366 0.544 RESID 78 (K): CA 53.410 53.410 54.866 -1.456 RESID 78 (K): CB 32.780 32.780 35.054 -2.274 RESID 78 (K): H 7.700 7.700 7.551 0.149 RESID 79 (V): N 124.500 124.500 121.759 2.741 RESID 79 (V): HA 3.850 3.850 4.125 -0.275 RESID 79 (V): C 174.140 174.140 174.219 -0.079 RESID 79 (V): CA 64.810 64.810 62.295 2.515 RESID 79 (V): CB 32.390 32.390 32.341 0.049 RESID 79 (V): H 8.890 8.890 8.669 0.221 RESID 80 (V): N 125.810 125.810 129.168 -3.358 RESID 80 (V): HA 4.690 4.690 4.691 -0.001 RESID 80 (V): C 175.270 175.270 175.039 0.231 RESID 80 (V): CA 60.670 60.670 60.955 -0.285 RESID 80 (V): CB 35.970 35.970 33.110 2.860 RESID 80 (V): H 7.860 7.860 8.387 -0.527 RESID 81 (L): N 110.550 110.550 131.087 -20.537 RESID 81 (L): HA 4.490 4.490 4.803 -0.313 RESID 81 (L): C 173.930 173.930 174.516 -0.586 RESID 81 (L): CA 54.410 54.410 53.792 0.618 RESID 81 (L): CB 45.100 45.100 43.977 1.123 RESID 81 (L): H 8.790 8.790 9.172 -0.382 RESID 82 (E): N 111.070 111.070 127.610 -16.540 RESID 82 (E): HA 5.460 5.460 5.101 0.359 RESID 82 (E): C 175.440 175.440 175.222 0.218 RESID 82 (E): CA 56.010 56.010 55.115 0.895 RESID 82 (E): CB 32.100 32.100 32.258 -0.158 RESID 82 (E): H 8.750 8.750 8.727 0.023 RESID 83 (V): N 119.980 119.980 120.649 -0.669 RESID 83 (V): HA 4.950 4.950 4.741 0.209 RESID 83 (V): C 172.120 172.120 173.290 -1.170 RESID 83 (V): CA 58.760 58.760 58.176 0.584 RESID 83 (V): CB 34.570 34.570 33.565 1.005 RESID 83 (V): H 9.390 9.390 8.985 0.405 RESID 84 (P): HA 4.740 4.740 4.484 0.256 RESID 84 (P): C 178.300 178.300 177.803 0.497 RESID 84 (P): CA 63.330 63.330 62.944 0.386 RESID 84 (P): CB 33.430 33.430 32.102 1.328 RESID 85 (V): N 122.390 122.390 121.229 1.161 RESID 85 (V): HA 3.320 3.320 3.739 -0.419 RESID 85 (V): C 174.190 174.190 176.484 -2.294 RESID 85 (V): CA 66.540 66.540 64.243 2.297 RESID 85 (V): CB 32.970 32.970 32.243 0.727 RESID 85 (V): H 7.240 7.240 8.525 -1.285 RESID 86 (S): N 125.590 125.590 112.607 12.983 RESID 86 (S): HA 4.020 4.020 4.278 -0.258 RESID 86 (S): C 176.940 176.940 175.326 1.614 RESID 86 (S): CA 60.200 60.200 60.560 -0.360 RESID 86 (S): CB 64.060 64.060 63.032 1.028 RESID 86 (S): H 7.600 7.600 7.882 -0.282 RESID 87 (A): N 125.200 125.200 124.906 0.294 RESID 87 (A): HA 4.280 4.280 4.286 -0.006 RESID 87 (A): C 177.370 177.370 176.392 0.978 RESID 87 (A): CA 57.600 57.600 55.784 1.816 RESID 87 (A): CB 16.620 16.620 16.677 -0.057 RESID 87 (A): H 7.870 7.870 7.668 0.202 RESID 88 (P): HA 4.000 4.000 4.358 -0.358 RESID 88 (P): C 175.090 175.090 176.943 -1.853 RESID 88 (P): CA 65.410 65.410 64.601 0.809 RESID 88 (P): CB 32.130 32.130 31.048 1.082 RESID 89 (I): N 114.700 114.700 117.411 -2.711 RESID 89 (I): HA 3.310 3.310 3.797 -0.487 RESID 89 (I): C 177.850 177.850 176.815 1.035 RESID 89 (I): CA 66.320 66.320 63.571 2.749 RESID 89 (I): CB 38.790 38.790 38.237 0.553 RESID 89 (I): H 6.300 6.300 7.358 -1.058 RESID 90 (K): N 118.530 118.530 116.786 1.744 RESID 90 (K): HA 4.060 4.060 4.370 -0.310 RESID 90 (K): C 177.390 177.390 177.834 -0.444 RESID 90 (K): CA 59.710 59.710 56.923 2.787 RESID 90 (K): CB 33.940 33.940 33.397 0.543 RESID 90 (K): H 7.440 7.440 7.603 -0.163 RESID 91 (D): N 114.670 114.670 120.669 -5.999 RESID 91 (D): HA 4.530 4.530 4.849 -0.319 RESID 91 (D): C 174.350 174.350 176.336 -1.986 RESID 91 (D): CA 55.120 55.120 54.258 0.862 RESID 91 (D): CB 41.530 41.530 41.072 0.459 RESID 91 (D): H 7.700 7.700 8.323 -0.623 RESID 92 (A): N 111.350 111.350 123.108 -11.758 RESID 92 (A): HA 3.830 3.830 3.957 -0.127 RESID 92 (A): C 169.330 169.330 179.220 -9.890 RESID 92 (A): CA 57.220 57.220 55.531 1.690 RESID 92 (A): CB 20.700 20.700 18.676 2.024 RESID 92 (A): H 8.860 8.860 7.449 1.411 RESID 93 (E): N 117.860 117.860 117.425 0.435 RESID 93 (E): HA 3.860 3.860 3.935 -0.075 RESID 93 (E): C 177.970 177.970 178.532 -0.562 RESID 93 (E): CA 61.240 61.240 59.527 1.713 RESID 93 (E): CB 30.570 30.570 29.129 1.441 RESID 93 (E): H 8.520 8.520 8.769 -0.249 RESID 94 (K): N 119.790 119.790 120.472 -0.682 RESID 94 (K): HA 3.930 3.930 4.102 -0.172 RESID 94 (K): C 169.840 169.840 178.638 -8.798 RESID 94 (K): CA 60.600 60.600 58.618 1.982 RESID 94 (K): CB 33.550 33.550 31.774 1.776 RESID 94 (K): H 7.670 7.670 7.810 -0.140 RESID 95 (V): N 118.850 118.850 119.759 -0.909 RESID 95 (V): HA 3.590 3.590 3.588 0.002 RESID 95 (V): C 176.620 176.620 178.207 -1.587 RESID 95 (V): CA 67.220 67.220 66.624 0.596 RESID 95 (V): CB 32.880 32.880 31.704 1.175 RESID 95 (V): H 7.150 7.150 8.237 -1.087 RESID 96 (I): N 119.120 119.120 120.210 -1.090 RESID 96 (I): HA 3.380 3.380 3.521 -0.141 RESID 96 (I): C 177.750 177.750 177.913 -0.163 RESID 96 (I): CA 67.190 67.190 65.573 1.617 RESID 96 (I): CB 38.440 38.440 37.499 0.941 RESID 96 (I): H 8.380 8.380 8.031 0.349 RESID 97 (N): N 117.000 117.000 118.394 -1.394 RESID 97 (N): HA 4.420 4.420 4.397 0.023 RESID 97 (N): C 178.380 178.380 177.786 0.594 RESID 97 (N): CA 57.430 57.430 56.262 1.168 RESID 97 (N): CB 39.030 39.030 37.902 1.128 RESID 97 (N): H 8.730 8.730 8.402 0.328 RESID 98 (A): N 123.790 123.790 122.556 1.234 RESID 98 (A): HA 4.100 4.100 4.085 0.015 RESID 98 (A): C 169.600 169.600 179.317 -9.717 RESID 98 (A): CA 55.890 55.890 54.963 0.927 RESID 98 (A): CB 18.850 18.850 18.198 0.652 RESID 98 (A): H 7.950 7.950 8.385 -0.435 RESID 99 (A): N 122.120 122.120 121.061 1.059 RESID 99 (A): HA 3.930 3.930 3.982 -0.052 RESID 99 (A): C 178.700 178.700 179.984 -1.284 RESID 99 (A): CA 55.920 55.920 54.756 1.164 RESID 99 (A): CB 18.960 18.960 18.503 0.457 RESID 99 (A): H 7.930 7.930 7.511 0.419 RESID 100 (L): N 115.870 115.870 119.227 -3.357 RESID 100 (L): HA 3.900 3.900 4.099 -0.199 RESID 100 (L): C 169.150 169.150 178.865 -9.715 RESID 100 (L): CA 58.140 58.140 56.752 1.388 RESID 100 (L): CB 41.730 41.730 40.524 1.206 RESID 100 (L): H 8.220 8.220 7.929 0.291 RESID 101 (A): N 120.410 120.410 121.670 -1.260 RESID 101 (A): HA 4.100 4.100 4.204 -0.104 RESID 101 (A): C 169.730 169.730 179.003 -9.273 RESID 101 (A): CA 55.680 55.680 54.709 0.971 RESID 101 (A): CB 18.860 18.860 18.262 0.598 RESID 101 (A): H 7.970 7.970 8.189 -0.219 RESID 102 (L): N 115.090 115.090 118.517 -3.427 RESID 102 (L): HA 4.120 4.120 4.180 -0.060 RESID 102 (L): C 169.060 169.060 178.001 -8.941 RESID 102 (L): CA 57.870 57.870 56.647 1.223 RESID 102 (L): CB 43.730 43.730 42.393 1.337 RESID 102 (L): H 7.330 7.330 7.629 -0.299 RESID 103 (I): N 110.170 110.170 113.879 -3.709 RESID 103 (I): HA 4.430 4.430 4.294 0.136 RESID 103 (I): C 176.670 176.670 177.069 -0.399 RESID 103 (I): CA 62.520 62.520 62.403 0.117 RESID 103 (I): CB 40.020 40.020 39.726 0.294 RESID 103 (I): H 7.140 7.140 7.629 -0.489 RESID 104 (D): N 122.560 122.560 119.425 3.135 RESID 104 (D): HA 4.650 4.650 4.697 -0.047 RESID 104 (D): C 176.670 176.670 175.321 1.349 RESID 104 (D): CA 56.220 56.220 53.848 2.372 RESID 104 (D): CB 42.080 42.080 43.291 -1.211 RESID 104 (D): H 8.000 8.000 8.141 -0.141 RESID 105 (E): N 120.750 120.750 118.156 2.594 RESID 105 (E): HA 4.300 4.300 3.947 0.353 RESID 105 (E): C 175.470 175.470 175.179 0.291 RESID 105 (E): CA 57.640 57.640 57.641 -0.001 RESID 105 (E): CB 30.870 30.870 28.081 2.788 RESID 105 (E): H 8.030 8.030 8.054 -0.024 N HA C CA CB H RESID 3 (R): 0.273 0.324 0.342 -1.054 -2.072 0.604 RESID 4 (K): -3.390 -0.217 -1.184 1.705 1.495 0.204 RESID 5 (I): -0.396 0.012 0.904 1.008 0.744 0.123 RESID 6 (I): -3.474 0.420 0.139 2.398 3.939 0.090 RESID 7 (A): -6.960 0.620 -1.178 1.198 2.846 -0.222 RESID 8 (V): -3.501 0.202 0.353 0.396 1.507 0.149 RESID 9 (T): -2.986 0.163 -0.701 -0.047 1.952 -0.359 RESID 10 (A): -7.715 -0.491 -1.176 3.663 1.821 -0.999 RESID 11 (C): -0.551 0.462 1.220 -0.226 -0.293 -0.497 RESID 12 (A): -16.237 -0.242 -8.634 1.502 0.520 1.746 RESID 13 (T): -2.677 -0.012 -0.099 0.732 2.187 0.190 RESID 14 (G): -4.639 ----- -2.040 2.216 ----- -0.512 RESID 15 (V): 1.697 0.146 -0.057 0.013 2.444 -0.025 RESID 16 (A): -0.122 0.103 -8.748 1.762 1.140 0.265 RESID 17 (H): ----- 0.051 -0.546 0.203 2.323 ----- RESID 18 (T): -0.945 -0.481 0.259 0.327 0.811 -0.127 RESID 19 (Y): 0.861 -0.101 0.590 -0.255 0.274 0.126 RESID 20 (M): 0.271 0.026 -8.329 3.307 2.313 0.194 RESID 21 (A): 0.424 -0.122 -0.487 1.300 1.568 0.165 RESID 22 (A): -0.384 0.040 -10.598 1.865 1.300 0.029 RESID 23 (Q): -2.221 -0.046 -0.036 0.703 0.860 0.541 RESID 24 (A): -0.976 0.095 -7.978 0.849 1.153 -0.155 RESID 25 (L): -1.979 -0.172 -0.444 1.411 1.520 -0.394 RESID 26 (K): -0.208 -0.058 -9.524 1.701 1.203 -0.056 RESID 27 (K): 1.572 -0.131 -9.554 1.949 1.506 0.204 RESID 28 (G): 18.738 ----- -1.306 0.939 ----- 0.139 RESID 29 (A): -1.512 -0.319 -10.159 2.339 0.501 0.388 RESID 30 (K): -1.742 0.035 -8.789 1.764 0.848 -0.234 RESID 31 (K): 0.912 -0.081 0.649 1.486 0.841 0.193 RESID 32 (M): -1.270 -0.332 -0.182 3.779 5.426 -0.007 RESID 33 (G): 14.995 ----- 0.578 0.827 ----- -0.303 RESID 34 (N): -1.364 0.152 -0.977 0.602 0.863 0.446 RESID 35 (L): -1.124 -0.037 -0.310 1.334 2.286 0.553 RESID 36 (I): -4.862 0.862 -2.476 -0.069 3.662 -0.002 RESID 37 (K): -3.156 -0.068 -0.277 3.009 3.723 -1.871 RESID 38 (V): -1.559 0.146 -1.158 -0.029 2.632 0.100 RESID 39 (E): -13.809 0.441 0.135 0.741 1.328 -0.094 RESID 40 (T): -8.296 0.329 1.039 -2.147 2.461 0.068 RESID 41 (Q): -8.538 0.139 -1.213 0.606 -0.227 0.050 RESID 42 (G): -5.272 ----- 1.012 0.853 ----- -0.691 RESID 43 (A): -4.498 0.277 -7.481 1.489 2.809 0.518 RESID 44 (T): 6.300 -0.069 -0.613 -0.819 -0.424 -0.133 RESID 45 (G): -0.235 ----- -0.197 1.764 ----- -0.019 RESID 46 (I): 1.037 0.496 1.171 1.377 0.067 0.204 RESID 47 (E): -18.449 0.140 -2.253 0.125 2.703 0.135 RESID 48 (N): -1.458 -0.076 -1.166 0.015 0.459 0.187 RESID 49 (E): -5.385 -0.184 2.204 0.663 2.581 -0.505 RESID 50 (L): -18.527 0.383 0.775 0.126 1.189 0.107 RESID 51 (T): 0.324 0.114 -0.822 0.091 2.999 1.290 RESID 52 (E): -4.235 0.000 -0.105 0.579 0.920 -0.023 RESID 53 (K): -0.681 -0.048 -0.358 1.281 1.432 -0.462 RESID 54 (D): -0.866 -0.249 -9.723 0.677 2.356 -0.051 RESID 55 (V): -2.622 -0.268 -0.565 0.354 1.025 -0.302 RESID 56 (N): 1.388 -0.173 -0.181 1.593 0.923 -0.103 RESID 57 (I): -2.091 -0.213 0.357 2.192 2.064 0.157 RESID 58 (G): 15.685 ----- -1.503 1.879 ----- -0.517 RESID 59 (E): -3.128 -0.104 -0.389 1.523 2.525 0.540 RESID 60 (V): 1.181 0.158 -4.483 -0.472 2.263 -0.022 RESID 61 (V): 2.147 0.262 -0.603 0.065 2.119 -0.411 RESID 62 (I): -2.162 -0.198 0.347 1.012 2.261 -0.042 RESID 63 (F): -15.995 0.210 -0.573 -2.721 -2.889 0.259 RESID 64 (A): -14.011 -0.301 -0.722 0.279 -0.592 -0.471 RESID 65 (V): -7.896 0.850 1.190 -0.468 3.589 0.503 RESID 66 (D): -4.044 0.040 -0.737 -1.412 -0.006 -1.377 RESID 67 (T): -2.368 -0.057 -0.597 -0.649 -0.648 -0.635 RESID 68 (K): 1.198 -0.264 0.627 1.865 0.987 -0.636 RESID 69 (V): 5.965 -1.113 -0.047 3.215 0.199 0.167 RESID 70 (R): -13.047 -0.067 -1.259 -1.831 0.700 0.273 RESID 71 (N): 2.923 0.032 0.745 0.269 -0.758 0.706 RESID 72 (K): -1.049 -0.610 -0.641 0.187 1.016 0.141 RESID 73 (E): 4.680 0.169 -1.252 1.440 -0.340 2.143 RESID 74 (R): 0.305 -0.414 0.766 1.939 2.858 -0.675 RESID 75 (F): -6.254 -0.513 -1.658 0.800 1.116 -0.019 RESID 76 (D): -0.577 -0.096 0.408 1.145 1.123 -0.551 RESID 77 (G): 4.466 ----- 0.214 1.595 ----- 0.228 RESID 78 (K): -2.194 -0.191 0.544 -1.456 -2.274 0.149 RESID 79 (V): 2.741 -0.275 -0.079 2.515 0.049 0.221 RESID 80 (V): -3.358 -0.001 0.231 -0.285 2.860 -0.527 RESID 81 (L): -20.537 -0.313 -0.586 0.618 1.123 -0.382 RESID 82 (E): -16.540 0.359 0.218 0.895 -0.158 0.023 RESID 83 (V): -0.669 0.209 -1.170 0.584 1.005 0.405 RESID 84 (P): ----- 0.256 0.497 0.386 1.328 ----- RESID 85 (V): 1.161 -0.419 -2.294 2.297 0.727 -1.285 RESID 86 (S): 12.983 -0.258 1.614 -0.360 1.028 -0.282 RESID 87 (A): 0.294 -0.006 0.978 1.816 -0.057 0.202 RESID 88 (P): ----- -0.358 -1.853 0.809 1.082 ----- RESID 89 (I): -2.711 -0.487 1.035 2.749 0.553 -1.058 RESID 90 (K): 1.744 -0.310 -0.444 2.787 0.543 -0.163 RESID 91 (D): -5.999 -0.319 -1.986 0.862 0.459 -0.623 RESID 92 (A): -11.758 -0.127 -9.890 1.690 2.024 1.411 RESID 93 (E): 0.435 -0.075 -0.562 1.713 1.441 -0.249 RESID 94 (K): -0.682 -0.172 -8.798 1.982 1.776 -0.140 RESID 95 (V): -0.909 0.002 -1.587 0.596 1.175 -1.087 RESID 96 (I): -1.090 -0.141 -0.163 1.617 0.941 0.349 RESID 97 (N): -1.394 0.023 0.594 1.168 1.128 0.328 RESID 98 (A): 1.234 0.015 -9.717 0.927 0.652 -0.435 RESID 99 (A): 1.059 -0.052 -1.284 1.164 0.457 0.419 RESID 100 (L): -3.357 -0.199 -9.715 1.388 1.206 0.291 RESID 101 (A): -1.260 -0.104 -9.273 0.971 0.598 -0.219 RESID 102 (L): -3.427 -0.060 -8.941 1.223 1.337 -0.299 RESID 103 (I): -3.709 0.136 -0.399 0.117 0.294 -0.489 RESID 104 (D): 3.135 -0.047 1.349 2.372 -1.211 -0.141 RESID 105 (E): 2.594 0.353 0.291 -0.001 2.788 -0.024 DATA CS_STAT_INFO N RMS: 6.675 ppm Count: 101 Average Difference: 2.015 +/- 6.395 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 111 Average Difference: 0.021 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 3.852 ppm Count: 104 Average Difference: 1.740 +/- 3.453 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 104 Average Difference: -0.938 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.811 ppm Count: 97 Average Difference: -1.240 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 101 Average Difference: 0.032 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 121.379 -0.429 RESID 2 (K): HA 4.330 4.330 4.188 0.142 RESID 2 (K): C 176.040 176.040 175.159 0.881 RESID 2 (K): CA 57.850 57.850 56.620 1.230 RESID 2 (K): CB 33.480 33.480 31.021 2.459 RESID 2 (K): H 8.220 8.220 8.135 0.085 RESID 3 (R): N 120.340 120.340 120.831 -0.491 RESID 3 (R): HA 4.660 4.660 4.368 0.292 RESID 3 (R): C 175.960 175.960 174.977 0.983 RESID 3 (R): CA 53.810 53.810 55.047 -1.237 RESID 3 (R): CB 29.710 29.710 32.633 -2.923 RESID 3 (R): H 8.220 8.220 8.241 -0.021 RESID 4 (K): N 121.540 121.540 120.810 0.730 RESID 4 (K): HA 4.770 4.770 5.214 -0.444 RESID 4 (K): C 174.820 174.820 175.845 -1.025 RESID 4 (K): CA 57.230 57.230 54.895 2.335 RESID 4 (K): CB 33.800 33.800 33.177 0.623 RESID 4 (K): H 8.880 8.880 8.492 0.389 RESID 5 (I): N 125.030 125.030 125.309 -0.279 RESID 5 (I): HA 4.530 4.530 4.744 -0.214 RESID 5 (I): C 175.420 175.420 174.023 1.397 RESID 5 (I): CA 61.120 61.120 60.324 0.796 RESID 5 (I): CB 41.880 41.880 41.953 -0.073 RESID 5 (I): H 8.760 8.760 9.172 -0.412 RESID 6 (I): N 119.270 119.270 122.301 -3.031 RESID 6 (I): HA 5.440 5.440 5.066 0.374 RESID 6 (I): C 173.880 173.880 173.699 0.181 RESID 6 (I): CA 60.480 60.480 58.089 2.392 RESID 6 (I): CB 42.120 42.120 39.137 2.983 RESID 6 (I): H 8.110 8.110 8.336 -0.226 RESID 7 (A): N 122.330 122.330 128.944 -6.614 RESID 7 (A): HA 5.780 5.780 4.964 0.816 RESID 7 (A): C 173.950 173.950 175.438 -1.488 RESID 7 (A): CA 51.280 51.280 50.601 0.679 RESID 7 (A): CB 25.930 25.930 22.660 3.270 RESID 7 (A): H 8.790 8.790 8.990 -0.200 RESID 8 (V): N 119.860 119.860 125.783 -5.923 RESID 8 (V): HA 5.190 5.190 4.287 0.903 RESID 8 (V): C 175.590 175.590 174.992 0.598 RESID 8 (V): CA 61.340 61.340 61.934 -0.594 RESID 8 (V): CB 36.650 36.650 32.650 4.000 RESID 8 (V): H 8.950 8.950 8.215 0.735 RESID 9 (T): N 116.320 116.320 120.240 -3.920 RESID 9 (T): HA 5.500 5.500 5.501 -0.001 RESID 9 (T): C 172.920 172.920 173.444 -0.524 RESID 9 (T): CA 59.470 59.470 59.577 -0.107 RESID 9 (T): CB 71.510 71.510 69.812 1.698 RESID 9 (T): H 8.860 8.860 8.636 0.224 RESID 10 (A): N 121.780 121.780 127.929 -6.149 RESID 10 (A): HA 4.800 4.800 4.754 0.046 RESID 10 (A): C 174.680 174.680 175.116 -0.436 RESID 10 (A): CA 54.300 54.300 51.628 2.672 RESID 10 (A): CB 22.940 22.940 23.023 -0.083 RESID 10 (A): H 7.710 7.710 8.701 -0.991 RESID 11 (C): N 121.780 121.780 116.154 5.626 RESID 11 (C): HA 5.160 5.160 4.959 0.201 RESID 11 (C): C 174.700 174.700 173.094 1.606 RESID 11 (C): CA 57.150 57.150 57.038 0.112 RESID 11 (C): CB 30.830 30.830 31.055 -0.225 RESID 11 (C): H 8.140 8.140 8.327 -0.187 RESID 12 (A): N 113.900 113.900 125.127 -11.227 RESID 12 (A): HA 4.220 4.220 4.602 -0.382 RESID 12 (A): C 168.950 168.950 177.826 -8.876 RESID 12 (A): CA 55.270 55.270 52.775 2.495 RESID 12 (A): CB 20.320 20.320 20.230 0.090 RESID 12 (A): H 10.630 10.630 8.655 1.975 RESID 13 (T): N 109.490 109.490 111.099 -1.609 RESID 13 (T): HA 4.390 4.390 4.544 -0.154 RESID 13 (T): C 174.870 174.870 175.201 -0.331 RESID 13 (T): CA 62.910 62.910 60.869 2.041 RESID 13 (T): CB 70.640 70.640 70.153 0.487 RESID 13 (T): H 8.180 8.180 8.443 -0.263 RESID 14 (G): N 111.450 111.450 114.688 -3.238 RESID 14 (G): C 173.680 173.680 175.307 -1.627 RESID 14 (G): CA 47.050 47.050 45.213 1.837 RESID 14 (G): H 7.880 7.880 8.931 -1.051 RESID 15 (V): N 119.530 119.530 119.452 0.078 RESID 15 (V): HA 4.110 4.110 3.801 0.309 RESID 15 (V): C 176.860 176.860 177.464 -0.604 RESID 15 (V): CA 64.740 64.740 64.356 0.384 RESID 15 (V): CB 33.690 33.690 31.294 2.397 RESID 15 (V): H 8.250 8.250 8.250 -0.000 RESID 16 (A): N 123.230 123.230 123.214 0.016 RESID 16 (A): HA 4.230 4.230 4.235 -0.005 RESID 16 (A): C 170.610 170.610 179.116 -8.506 RESID 16 (A): CA 56.280 56.280 54.734 1.546 RESID 16 (A): CB 19.320 19.320 17.847 1.473 RESID 16 (A): H 8.430 8.430 8.311 0.119 RESID 17 (H): HA 4.380 4.380 4.251 0.129 RESID 17 (H): C 177.260 177.260 177.877 -0.617 RESID 17 (H): CA 60.060 60.060 59.772 0.288 RESID 17 (H): CB 31.990 31.990 29.590 2.400 RESID 18 (T): N 115.830 115.830 115.877 -0.047 RESID 18 (T): HA 3.540 3.540 3.966 -0.426 RESID 18 (T): C 176.690 176.690 175.760 0.930 RESID 18 (T): CA 67.700 67.700 66.738 0.962 RESID 18 (T): CB 69.550 69.550 68.539 1.011 RESID 18 (T): H 7.590 7.590 7.840 -0.250 RESID 19 (Y): N 121.050 121.050 119.671 1.379 RESID 19 (Y): HA 4.340 4.340 4.513 -0.172 RESID 19 (Y): C 178.420 178.420 177.678 0.742 RESID 19 (Y): CA 61.220 61.220 60.616 0.604 RESID 19 (Y): CB 38.400 38.400 37.772 0.628 RESID 19 (Y): H 7.710 7.710 7.254 0.456 RESID 20 (M): N 120.220 120.220 120.293 -0.073 RESID 20 (M): HA 4.160 4.160 4.132 0.028 RESID 20 (M): C 169.550 169.550 178.012 -8.462 RESID 20 (M): CA 60.050 60.050 56.902 3.148 RESID 20 (M): CB 34.410 34.410 32.214 2.196 RESID 20 (M): H 8.470 8.470 8.459 0.011 RESID 21 (A): N 122.280 122.280 120.908 1.372 RESID 21 (A): HA 3.870 3.870 3.966 -0.096 RESID 21 (A): C 178.630 178.630 178.738 -0.108 RESID 21 (A): CA 56.760 56.760 55.371 1.389 RESID 21 (A): CB 19.690 19.690 17.997 1.693 RESID 21 (A): H 8.490 8.490 8.348 0.142 RESID 22 (A): N 120.240 120.240 120.809 -0.569 RESID 22 (A): HA 3.900 3.900 3.905 -0.005 RESID 22 (A): C 169.200 169.200 180.057 -10.857 RESID 22 (A): CA 56.880 56.880 54.995 1.885 RESID 22 (A): CB 19.560 19.560 18.265 1.294 RESID 22 (A): H 7.660 7.660 7.788 -0.128 RESID 23 (Q): N 116.680 116.680 118.607 -1.927 RESID 23 (Q): HA 3.940 3.940 4.036 -0.096 RESID 23 (Q): C 178.500 178.500 178.560 -0.060 RESID 23 (Q): CA 59.550 59.550 58.719 0.831 RESID 23 (Q): CB 29.660 29.660 28.848 0.812 RESID 23 (Q): H 8.430 8.430 7.911 0.519 RESID 24 (A): N 121.760 121.760 123.203 -1.443 RESID 24 (A): HA 4.140 4.140 4.072 0.068 RESID 24 (A): C 171.490 171.490 179.379 -7.889 RESID 24 (A): CA 56.060 56.060 55.183 0.877 RESID 24 (A): CB 19.760 19.760 18.599 1.161 RESID 24 (A): H 8.130 8.130 8.330 -0.200 RESID 25 (L): N 118.730 118.730 120.439 -1.709 RESID 25 (L): HA 3.850 3.850 4.048 -0.198 RESID 25 (L): C 177.990 177.990 178.525 -0.535 RESID 25 (L): CA 59.280 59.280 57.690 1.591 RESID 25 (L): CB 43.190 43.190 41.632 1.558 RESID 25 (L): H 8.030 8.030 8.631 -0.601 RESID 26 (K): N 118.850 118.850 119.437 -0.587 RESID 26 (K): HA 3.840 3.840 3.878 -0.038 RESID 26 (K): C 169.460 169.460 178.529 -9.069 RESID 26 (K): CA 61.420 61.420 59.611 1.809 RESID 26 (K): CB 33.440 33.440 31.974 1.466 RESID 26 (K): H 8.000 8.000 8.173 -0.173 RESID 27 (K): N 120.350 120.350 119.099 1.251 RESID 27 (K): HA 3.990 3.990 4.003 -0.013 RESID 27 (K): C 169.670 169.670 178.894 -9.224 RESID 27 (K): CA 60.700 60.700 59.671 1.029 RESID 27 (K): CB 33.620 33.620 32.318 1.302 RESID 27 (K): H 8.350 8.350 7.939 0.411 RESID 28 (G): N 125.170 125.170 106.377 18.793 RESID 28 (G): C 174.520 174.520 175.705 -1.185 RESID 28 (G): CA 47.870 47.870 46.979 0.891 RESID 28 (G): H 8.410 8.410 8.165 0.245 RESID 29 (A): N 122.370 122.370 124.683 -2.313 RESID 29 (A): HA 3.820 3.820 4.089 -0.269 RESID 29 (A): C 169.050 169.050 179.289 -10.239 RESID 29 (A): CA 56.840 56.840 54.948 1.892 RESID 29 (A): CB 18.800 18.800 18.381 0.419 RESID 29 (A): H 8.280 8.280 8.367 -0.087 RESID 30 (K): N 117.490 117.490 119.057 -1.567 RESID 30 (K): HA 4.130 4.130 4.067 0.063 RESID 30 (K): C 170.330 170.330 178.791 -8.461 RESID 30 (K): CA 60.420 60.420 58.695 1.725 RESID 30 (K): CB 33.230 33.230 32.195 1.035 RESID 30 (K): H 7.720 7.720 8.200 -0.480 RESID 31 (K): N 121.050 121.050 119.413 1.637 RESID 31 (K): HA 4.020 4.020 4.075 -0.056 RESID 31 (K): C 178.160 178.160 179.349 -1.189 RESID 31 (K): CA 60.360 60.360 58.878 1.482 RESID 31 (K): CB 33.380 33.380 32.548 0.832 RESID 31 (K): H 7.930 7.930 7.910 0.020 RESID 32 (M): N 114.620 114.620 115.024 -0.404 RESID 32 (M): HA 4.240 4.240 4.300 -0.060 RESID 32 (M): C 175.810 175.810 176.656 -0.846 RESID 32 (M): CA 57.400 57.400 56.909 0.491 RESID 32 (M): CB 37.710 37.710 33.544 4.166 RESID 32 (M): H 7.420 7.420 8.123 -0.703 RESID 33 (G): N 124.900 124.900 107.722 17.178 RESID 33 (G): C 174.340 174.340 172.902 1.438 RESID 33 (G): CA 46.830 46.830 44.934 1.896 RESID 33 (G): H 7.860 7.860 8.146 -0.286 RESID 34 (N): N 116.070 116.070 117.676 -1.606 RESID 34 (N): HA 5.210 5.210 5.636 -0.426 RESID 34 (N): C 173.080 173.080 174.060 -0.980 RESID 34 (N): CA 52.770 52.770 51.745 1.025 RESID 34 (N): CB 42.880 42.880 41.717 1.163 RESID 34 (N): H 8.160 8.160 8.135 0.025 RESID 35 (L): N 121.450 121.450 120.898 0.552 RESID 35 (L): HA 4.620 4.620 4.724 -0.104 RESID 35 (L): C 174.930 174.930 175.355 -0.425 RESID 35 (L): CA 55.150 55.150 53.665 1.485 RESID 35 (L): CB 44.760 44.760 41.328 3.432 RESID 35 (L): H 8.770 8.770 8.960 -0.190 RESID 36 (I): N 119.690 119.690 124.453 -4.763 RESID 36 (I): HA 5.660 5.660 5.049 0.611 RESID 36 (I): C 172.620 172.620 175.129 -2.509 RESID 36 (I): CA 59.410 59.410 59.326 0.084 RESID 36 (I): CB 44.340 44.340 41.231 3.109 RESID 36 (I): H 8.390 8.390 8.548 -0.158 RESID 37 (K): N 126.230 126.230 129.793 -3.563 RESID 37 (K): HA 4.590 4.590 4.670 -0.080 RESID 37 (K): C 174.340 174.340 174.671 -0.331 RESID 37 (K): CA 57.050 57.050 53.943 3.107 RESID 37 (K): CB 36.860 36.860 32.536 4.324 RESID 37 (K): H 7.210 7.210 9.006 -1.796 RESID 38 (V): N 124.270 124.270 121.700 2.570 RESID 38 (V): HA 4.920 4.920 5.240 -0.320 RESID 38 (V): C 174.660 174.660 175.851 -1.191 RESID 38 (V): CA 61.420 61.420 59.816 1.604 RESID 38 (V): CB 35.020 35.020 32.762 2.258 RESID 38 (V): H 8.760 8.760 8.467 0.293 RESID 39 (E): N 114.800 114.800 127.519 -12.719 RESID 39 (E): HA 5.020 5.020 4.778 0.242 RESID 39 (E): C 175.680 175.680 175.817 -0.137 RESID 39 (E): CA 55.680 55.680 54.986 0.694 RESID 39 (E): CB 33.940 33.940 32.786 1.154 RESID 39 (E): H 9.210 9.210 8.878 0.332 RESID 40 (T): N 115.120 115.120 121.109 -5.989 RESID 40 (T): HA 5.180 5.180 4.908 0.272 RESID 40 (T): C 174.200 174.200 172.986 1.214 RESID 40 (T): CA 59.710 59.710 61.612 -1.902 RESID 40 (T): CB 71.270 71.270 70.253 1.017 RESID 40 (T): H 8.500 8.500 8.279 0.221 RESID 41 (Q): N 119.850 119.850 127.839 -7.989 RESID 41 (Q): HA 4.990 4.990 5.254 -0.264 RESID 41 (Q): C 175.110 175.110 175.475 -0.365 RESID 41 (Q): CA 54.980 54.980 53.594 1.386 RESID 41 (Q): CB 29.780 29.780 32.649 -2.869 RESID 41 (Q): H 8.470 8.470 8.414 0.056 RESID 42 (G): N 109.530 109.530 111.485 -1.955 RESID 42 (G): C 174.750 174.750 173.924 0.826 RESID 42 (G): CA 45.630 45.630 46.601 -0.971 RESID 42 (G): H 7.890 7.890 8.480 -0.590 RESID 43 (A): N 123.850 123.850 116.624 7.226 RESID 43 (A): HA 4.170 4.170 4.643 -0.473 RESID 43 (A): C 169.490 169.490 176.270 -6.780 RESID 43 (A): CA 56.170 56.170 53.175 2.995 RESID 43 (A): CB 19.910 19.910 20.153 -0.243 RESID 43 (A): H 8.730 8.730 8.106 0.624 RESID 44 (T): N 122.380 122.380 111.624 10.756 RESID 44 (T): HA 4.390 4.390 4.375 0.015 RESID 44 (T): C 174.260 174.260 174.267 -0.007 RESID 44 (T): CA 62.190 62.190 62.319 -0.129 RESID 44 (T): CB 70.080 70.080 69.841 0.239 RESID 44 (T): H 7.950 7.950 7.955 -0.005 RESID 45 (G): N 109.360 109.360 111.193 -1.833 RESID 45 (G): C 172.380 172.380 173.049 -0.669 RESID 45 (G): CA 45.510 45.510 44.296 1.214 RESID 45 (G): H 7.560 7.560 7.905 -0.345 RESID 46 (I): N 122.050 122.050 125.094 -3.044 RESID 46 (I): HA 4.780 4.780 4.585 0.195 RESID 46 (I): C 176.010 176.010 175.727 0.283 RESID 46 (I): CA 61.950 61.950 61.001 0.949 RESID 46 (I): CB 40.810 40.810 38.937 1.873 RESID 46 (I): H 8.480 8.480 8.648 -0.168 RESID 47 (E): N 109.160 109.160 127.842 -18.682 RESID 47 (E): HA 4.660 4.660 4.306 0.354 RESID 47 (E): C 174.750 174.750 176.997 -2.247 RESID 47 (E): CA 55.940 55.940 57.855 -1.915 RESID 47 (E): CB 33.640 33.640 31.172 2.468 RESID 47 (E): H 9.000 9.000 9.150 -0.150 RESID 48 (N): N 120.510 120.510 119.690 0.820 RESID 48 (N): HA 4.230 4.230 4.832 -0.602 RESID 48 (N): C 173.090 173.090 174.124 -1.034 RESID 48 (N): CA 54.770 54.770 52.208 2.562 RESID 48 (N): CB 38.800 38.800 38.590 0.210 RESID 48 (N): H 8.930 8.930 7.871 1.059 RESID 49 (E): N 114.160 114.160 122.302 -8.142 RESID 49 (E): HA 3.890 3.890 4.312 -0.422 RESID 49 (E): C 177.780 177.780 176.275 1.505 RESID 49 (E): CA 57.870 57.870 56.816 1.054 RESID 49 (E): CB 31.900 31.900 29.922 1.978 RESID 49 (E): H 7.690 7.690 7.780 -0.090 RESID 50 (L): N 109.440 109.440 129.092 -19.652 RESID 50 (L): HA 4.680 4.680 4.325 0.355 RESID 50 (L): C 177.490 177.490 176.781 0.709 RESID 50 (L): CA 55.520 55.520 54.684 0.836 RESID 50 (L): CB 43.440 43.440 41.123 2.317 RESID 50 (L): H 9.560 9.560 9.255 0.305 RESID 51 (T): N 117.490 117.490 115.835 1.655 RESID 51 (T): HA 4.420 4.420 4.442 -0.022 RESID 51 (T): C 175.010 175.010 175.290 -0.280 RESID 51 (T): CA 61.230 61.230 59.989 1.241 RESID 51 (T): CB 72.860 72.860 70.740 2.120 RESID 51 (T): H 9.380 9.380 9.012 0.368 RESID 52 (E): N 120.490 120.490 121.803 -1.313 RESID 52 (E): HA 3.860 3.860 3.882 -0.022 RESID 52 (E): C 178.660 178.660 178.260 0.400 RESID 52 (E): CA 61.130 61.130 61.102 0.028 RESID 52 (E): CB 30.280 30.280 29.371 0.909 RESID 52 (E): H 8.910 8.910 8.855 0.055 RESID 53 (K): N 118.660 118.660 117.535 1.125 RESID 53 (K): HA 4.020 4.020 4.031 -0.011 RESID 53 (K): C 178.190 178.190 178.686 -0.496 RESID 53 (K): CA 60.390 60.390 59.217 1.173 RESID 53 (K): CB 33.210 33.210 31.910 1.300 RESID 53 (K): H 7.890 7.890 8.205 -0.315 RESID 54 (D): N 118.400 118.400 119.724 -1.324 RESID 54 (D): HA 4.200 4.200 4.410 -0.210 RESID 54 (D): C 169.070 169.070 178.768 -9.698 RESID 54 (D): CA 58.300 58.300 57.391 0.909 RESID 54 (D): CB 43.110 43.110 40.765 2.345 RESID 54 (D): H 7.440 7.440 7.642 -0.202 RESID 55 (V): N 118.420 118.420 120.568 -2.148 RESID 55 (V): HA 3.520 3.520 3.764 -0.244 RESID 55 (V): C 176.980 176.980 177.512 -0.532 RESID 55 (V): CA 66.950 66.950 66.596 0.354 RESID 55 (V): CB 32.360 32.360 31.621 0.739 RESID 55 (V): H 8.150 8.150 8.408 -0.258 RESID 56 (N): N 117.100 117.100 115.330 1.770 RESID 56 (N): HA 4.410 4.410 4.568 -0.158 RESID 56 (N): C 177.330 177.330 176.677 0.653 RESID 56 (N): CA 57.170 57.170 55.349 1.821 RESID 56 (N): CB 39.930 39.930 38.908 1.022 RESID 56 (N): H 8.000 8.000 7.878 0.122 RESID 57 (I): N 115.580 115.580 118.063 -2.483 RESID 57 (I): HA 3.950 3.950 4.096 -0.146 RESID 57 (I): C 176.980 176.980 176.713 0.267 RESID 57 (I): CA 63.240 63.240 61.703 1.537 RESID 57 (I): CB 39.890 39.890 38.040 1.850 RESID 57 (I): H 7.600 7.600 7.303 0.297 RESID 58 (G): N 124.080 124.080 106.940 17.140 RESID 58 (G): C 173.190 173.190 174.530 -1.340 RESID 58 (G): CA 47.110 47.110 45.110 2.000 RESID 58 (G): H 7.630 7.630 8.062 -0.432 RESID 59 (E): N 123.240 123.240 125.275 -2.035 RESID 59 (E): HA 4.240 4.240 4.242 -0.002 RESID 59 (E): C 176.750 176.750 176.896 -0.146 RESID 59 (E): CA 59.830 59.830 58.884 0.946 RESID 59 (E): CB 33.100 33.100 30.327 2.773 RESID 59 (E): H 9.350 9.350 8.756 0.594 RESID 60 (V): N 114.370 114.370 112.899 1.471 RESID 60 (V): HA 4.410 4.410 4.911 -0.501 RESID 60 (V): C 170.270 170.270 174.548 -4.278 RESID 60 (V): CA 60.710 60.710 60.108 0.601 RESID 60 (V): CB 35.150 35.150 34.098 1.052 RESID 60 (V): H 7.640 7.640 7.241 0.399 RESID 61 (V): N 125.780 125.780 122.394 3.386 RESID 61 (V): HA 4.970 4.970 4.866 0.104 RESID 61 (V): C 174.450 174.450 175.152 -0.702 RESID 61 (V): CA 60.260 60.260 60.179 0.081 RESID 61 (V): CB 34.710 34.710 32.495 2.215 RESID 61 (V): H 8.290 8.290 8.747 -0.457 RESID 62 (I): N 124.740 124.740 127.087 -2.347 RESID 62 (I): HA 4.820 4.820 4.598 0.222 RESID 62 (I): C 175.020 175.020 174.597 0.423 RESID 62 (I): CA 60.490 60.490 59.900 0.590 RESID 62 (I): CB 42.560 42.560 39.730 2.830 RESID 62 (I): H 8.580 8.580 8.341 0.239 RESID 63 (F): N 109.510 109.510 126.246 -16.736 RESID 63 (F): HA 5.490 5.490 4.975 0.515 RESID 63 (F): C 173.600 173.600 174.223 -0.623 RESID 63 (F): CA 53.020 53.020 56.003 -2.983 RESID 63 (F): CB 40.150 40.150 40.957 -0.807 RESID 63 (F): H 9.320 9.320 8.882 0.438 RESID 64 (A): N 112.790 112.790 128.432 -15.642 RESID 64 (A): HA 5.430 5.430 5.744 -0.314 RESID 64 (A): C 175.040 175.040 175.660 -0.620 RESID 64 (A): CA 50.740 50.740 50.042 0.698 RESID 64 (A): CB 19.690 19.690 20.013 -0.323 RESID 64 (A): H 8.840 8.840 9.062 -0.222 RESID 65 (V): N 110.260 110.260 117.736 -7.476 RESID 65 (V): HA 5.690 5.690 5.500 0.190 RESID 65 (V): C 175.380 175.380 174.436 0.944 RESID 65 (V): CA 59.060 59.060 59.956 -0.896 RESID 65 (V): CB 38.800 38.800 35.300 3.499 RESID 65 (V): H 8.080 8.080 7.558 0.522 RESID 66 (D): N 119.250 119.250 124.530 -5.280 RESID 66 (D): HA 4.870 4.870 4.785 0.085 RESID 66 (D): C 175.600 175.600 176.046 -0.446 RESID 66 (D): CA 53.780 53.780 54.727 -0.948 RESID 66 (D): CB 42.910 42.910 42.476 0.434 RESID 66 (D): H 7.760 7.760 8.821 -1.061 RESID 67 (T): N 112.330 112.330 114.567 -2.237 RESID 67 (T): HA 4.510 4.510 4.458 0.052 RESID 67 (T): C 172.370 172.370 173.091 -0.721 RESID 67 (T): CA 59.650 59.650 60.281 -0.631 RESID 67 (T): CB 70.230 70.230 70.228 0.002 RESID 67 (T): H 7.070 7.070 7.358 -0.288 RESID 68 (K): N 121.380 121.380 124.777 -3.397 RESID 68 (K): HA 4.080 4.080 4.336 -0.256 RESID 68 (K): C 176.250 176.250 174.968 1.282 RESID 68 (K): CA 57.470 57.470 56.000 1.470 RESID 68 (K): CB 34.020 34.020 33.401 0.619 RESID 68 (K): H 7.540 7.540 8.160 -0.620 RESID 69 (V): N 125.310 125.310 115.785 9.525 RESID 69 (V): HA 3.320 3.320 4.499 -1.179 RESID 69 (V): C 175.890 175.890 175.133 0.757 RESID 69 (V): CA 64.110 64.110 60.340 3.770 RESID 69 (V): CB 33.810 33.810 34.250 -0.440 RESID 69 (V): H 8.320 8.320 8.025 0.295 RESID 70 (R): N 111.240 111.240 124.870 -13.630 RESID 70 (R): HA 4.160 4.160 4.266 -0.106 RESID 70 (R): C 177.030 177.030 177.577 -0.547 RESID 70 (R): CA 57.630 57.630 57.755 -0.125 RESID 70 (R): CB 31.440 31.440 30.610 0.831 RESID 70 (R): H 9.580 9.580 8.862 0.718 RESID 71 (N): N 120.660 120.660 118.733 1.927 RESID 71 (N): HA 4.670 4.670 4.643 0.027 RESID 71 (N): C 177.530 177.530 177.323 0.207 RESID 71 (N): CA 54.770 54.770 55.056 -0.286 RESID 71 (N): CB 37.130 37.130 37.514 -0.384 RESID 71 (N): H 9.170 9.170 8.717 0.453 RESID 72 (K): N 120.730 120.730 122.103 -1.373 RESID 72 (K): HA 4.010 4.010 4.450 -0.440 RESID 72 (K): C 177.790 177.790 177.939 -0.149 RESID 72 (K): CA 59.910 59.910 59.213 0.697 RESID 72 (K): CB 33.260 33.260 32.056 1.204 RESID 72 (K): H 8.400 8.400 8.180 0.220 RESID 73 (E): N 122.670 122.670 117.565 5.105 RESID 73 (E): HA 4.160 4.160 3.914 0.246 RESID 73 (E): C 177.620 177.620 178.324 -0.704 RESID 73 (E): CA 60.380 60.380 59.263 1.117 RESID 73 (E): CB 28.660 28.660 29.413 -0.753 RESID 73 (E): H 9.960 9.960 7.929 2.031 RESID 74 (R): N 117.370 117.370 116.187 1.183 RESID 74 (R): HA 3.770 3.770 4.189 -0.418 RESID 74 (R): C 177.380 177.380 178.356 -0.976 RESID 74 (R): CA 59.010 59.010 57.694 1.317 RESID 74 (R): CB 32.720 32.720 30.151 2.569 RESID 74 (R): H 6.830 6.830 7.645 -0.815 RESID 75 (F): N 112.920 112.920 119.208 -6.288 RESID 75 (F): HA 4.280 4.280 4.671 -0.391 RESID 75 (F): C 174.870 174.870 177.171 -2.301 RESID 75 (F): CA 57.370 57.370 58.198 -0.828 RESID 75 (F): CB 39.380 39.380 38.184 1.196 RESID 75 (F): H 7.670 7.670 7.171 0.498 RESID 76 (D): N 121.780 121.780 120.158 1.622 RESID 76 (D): HA 4.380 4.380 4.548 -0.168 RESID 76 (D): C 177.380 177.380 177.471 -0.091 RESID 76 (D): CA 57.700 57.700 57.005 0.695 RESID 76 (D): CB 41.270 41.270 40.739 0.531 RESID 76 (D): H 7.210 7.210 8.038 -0.828 RESID 77 (G): N 111.910 111.910 106.141 5.769 RESID 77 (G): C 174.310 174.310 174.002 0.308 RESID 77 (G): CA 46.290 46.290 44.952 1.338 RESID 77 (G): H 8.920 8.920 8.081 0.839 RESID 78 (K): N 117.910 117.910 119.967 -2.057 RESID 78 (K): HA 4.540 4.540 4.837 -0.297 RESID 78 (K): C 175.910 175.910 175.640 0.270 RESID 78 (K): CA 53.410 53.410 54.587 -1.177 RESID 78 (K): CB 32.780 32.780 36.246 -3.466 RESID 78 (K): H 7.700 7.700 7.748 -0.048 RESID 79 (V): N 124.500 124.500 121.931 2.569 RESID 79 (V): HA 3.850 3.850 4.228 -0.378 RESID 79 (V): C 174.140 174.140 174.600 -0.460 RESID 79 (V): CA 64.810 64.810 62.393 2.417 RESID 79 (V): CB 32.390 32.390 31.284 1.106 RESID 79 (V): H 8.890 8.890 8.735 0.155 RESID 80 (V): N 125.810 125.810 124.288 1.522 RESID 80 (V): HA 4.690 4.690 5.233 -0.543 RESID 80 (V): C 175.270 175.270 174.328 0.942 RESID 80 (V): CA 60.670 60.670 58.578 2.092 RESID 80 (V): CB 35.970 35.970 35.123 0.847 RESID 80 (V): H 7.860 7.860 8.233 -0.373 RESID 81 (L): N 110.550 110.550 123.993 -13.443 RESID 81 (L): HA 4.490 4.490 4.801 -0.311 RESID 81 (L): C 173.930 173.930 175.103 -1.173 RESID 81 (L): CA 54.410 54.410 54.873 -0.463 RESID 81 (L): CB 45.100 45.100 44.757 0.343 RESID 81 (L): H 8.790 8.790 8.996 -0.206 RESID 82 (E): N 111.070 111.070 127.139 -16.069 RESID 82 (E): HA 5.460 5.460 5.230 0.230 RESID 82 (E): C 175.440 175.440 175.457 -0.017 RESID 82 (E): CA 56.010 56.010 55.680 0.330 RESID 82 (E): CB 32.100 32.100 31.282 0.818 RESID 82 (E): H 8.750 8.750 8.706 0.044 RESID 83 (V): N 119.980 119.980 118.997 0.983 RESID 83 (V): HA 4.950 4.950 4.729 0.221 RESID 83 (V): C 172.120 172.120 173.357 -1.237 RESID 83 (V): CA 58.760 58.760 58.253 0.507 RESID 83 (V): CB 34.570 34.570 33.325 1.245 RESID 83 (V): H 9.390 9.390 9.044 0.346 RESID 84 (P): HA 4.740 4.740 4.475 0.265 RESID 84 (P): C 178.300 178.300 177.917 0.383 RESID 84 (P): CA 63.330 63.330 62.915 0.415 RESID 84 (P): CB 33.430 33.430 32.011 1.419 RESID 85 (V): N 122.390 122.390 122.573 -0.183 RESID 85 (V): HA 3.320 3.320 3.734 -0.414 RESID 85 (V): C 174.190 174.190 176.498 -2.308 RESID 85 (V): CA 66.540 66.540 64.300 2.240 RESID 85 (V): CB 32.970 32.970 31.941 1.029 RESID 85 (V): H 7.240 7.240 8.472 -1.232 RESID 86 (S): N 125.590 125.590 112.862 12.728 RESID 86 (S): HA 4.020 4.020 4.243 -0.223 RESID 86 (S): C 176.940 176.940 175.576 1.364 RESID 86 (S): CA 60.200 60.200 59.974 0.226 RESID 86 (S): CB 64.060 64.060 63.027 1.033 RESID 86 (S): H 7.600 7.600 7.918 -0.318 RESID 87 (A): N 125.200 125.200 124.161 1.039 RESID 87 (A): HA 4.280 4.280 4.319 -0.039 RESID 87 (A): C 177.370 177.370 176.140 1.230 RESID 87 (A): CA 57.600 57.600 56.425 1.175 RESID 87 (A): CB 16.620 16.620 16.724 -0.104 RESID 87 (A): H 7.870 7.870 7.764 0.106 RESID 88 (P): HA 4.000 4.000 4.398 -0.398 RESID 88 (P): C 175.090 175.090 177.390 -2.300 RESID 88 (P): CA 65.410 65.410 64.834 0.576 RESID 88 (P): CB 32.130 32.130 31.027 1.103 RESID 89 (I): N 114.700 114.700 118.979 -4.279 RESID 89 (I): HA 3.310 3.310 3.841 -0.531 RESID 89 (I): C 177.850 177.850 176.512 1.338 RESID 89 (I): CA 66.320 66.320 63.917 2.403 RESID 89 (I): CB 38.790 38.790 38.256 0.534 RESID 89 (I): H 6.300 6.300 7.294 -0.994 RESID 90 (K): N 118.530 118.530 116.212 2.318 RESID 90 (K): HA 4.060 4.060 4.430 -0.370 RESID 90 (K): C 177.390 177.390 177.244 0.146 RESID 90 (K): CA 59.710 59.710 56.599 3.111 RESID 90 (K): CB 33.940 33.940 33.467 0.473 RESID 90 (K): H 7.440 7.440 7.610 -0.170 RESID 91 (D): N 114.670 114.670 118.990 -4.320 RESID 91 (D): HA 4.530 4.530 4.848 -0.318 RESID 91 (D): C 174.350 174.350 176.002 -1.652 RESID 91 (D): CA 55.120 55.120 52.151 2.969 RESID 91 (D): CB 41.530 41.530 41.202 0.328 RESID 91 (D): H 7.700 7.700 8.363 -0.663 RESID 92 (A): N 111.350 111.350 122.930 -11.580 RESID 92 (A): HA 3.830 3.830 3.935 -0.105 RESID 92 (A): C 169.330 169.330 179.122 -9.792 RESID 92 (A): CA 57.220 57.220 55.375 1.845 RESID 92 (A): CB 20.700 20.700 18.596 2.104 RESID 92 (A): H 8.860 8.860 8.343 0.517 RESID 93 (E): N 117.860 117.860 117.984 -0.124 RESID 93 (E): HA 3.860 3.860 3.952 -0.092 RESID 93 (E): C 177.970 177.970 178.684 -0.714 RESID 93 (E): CA 61.240 61.240 59.460 1.780 RESID 93 (E): CB 30.570 30.570 29.139 1.431 RESID 93 (E): H 8.520 8.520 8.620 -0.100 RESID 94 (K): N 119.790 119.790 120.490 -0.700 RESID 94 (K): HA 3.930 3.930 4.089 -0.159 RESID 94 (K): C 169.840 169.840 178.915 -9.075 RESID 94 (K): CA 60.600 60.600 59.123 1.477 RESID 94 (K): CB 33.550 33.550 32.417 1.133 RESID 94 (K): H 7.670 7.670 7.674 -0.004 RESID 95 (V): N 118.850 118.850 119.545 -0.695 RESID 95 (V): HA 3.590 3.590 3.597 -0.007 RESID 95 (V): C 176.620 176.620 178.003 -1.383 RESID 95 (V): CA 67.220 67.220 66.497 0.723 RESID 95 (V): CB 32.880 32.880 31.740 1.140 RESID 95 (V): H 7.150 7.150 7.584 -0.434 RESID 96 (I): N 119.120 119.120 119.960 -0.840 RESID 96 (I): HA 3.380 3.380 3.520 -0.140 RESID 96 (I): C 177.750 177.750 177.957 -0.207 RESID 96 (I): CA 67.190 67.190 65.559 1.631 RESID 96 (I): CB 38.440 38.440 37.448 0.992 RESID 96 (I): H 8.380 8.380 8.124 0.256 RESID 97 (N): N 117.000 117.000 118.419 -1.419 RESID 97 (N): HA 4.420 4.420 4.372 0.048 RESID 97 (N): C 178.380 178.380 177.626 0.754 RESID 97 (N): CA 57.430 57.430 56.904 0.526 RESID 97 (N): CB 39.030 39.030 38.477 0.553 RESID 97 (N): H 8.730 8.730 8.154 0.576 RESID 98 (A): N 123.790 123.790 122.558 1.232 RESID 98 (A): HA 4.100 4.100 4.074 0.026 RESID 98 (A): C 169.600 169.600 179.212 -9.612 RESID 98 (A): CA 55.890 55.890 54.981 0.909 RESID 98 (A): CB 18.850 18.850 18.221 0.629 RESID 98 (A): H 7.950 7.950 8.327 -0.377 RESID 99 (A): N 122.120 122.120 120.594 1.526 RESID 99 (A): HA 3.930 3.930 4.027 -0.097 RESID 99 (A): C 178.700 178.700 180.049 -1.349 RESID 99 (A): CA 55.920 55.920 54.403 1.517 RESID 99 (A): CB 18.960 18.960 18.595 0.365 RESID 99 (A): H 7.930 7.930 7.402 0.528 RESID 100 (L): N 115.870 115.870 119.587 -3.717 RESID 100 (L): HA 3.900 3.900 3.975 -0.075 RESID 100 (L): C 169.150 169.150 178.627 -9.477 RESID 100 (L): CA 58.140 58.140 57.396 0.744 RESID 100 (L): CB 41.730 41.730 41.572 0.158 RESID 100 (L): H 8.220 8.220 7.878 0.342 RESID 101 (A): N 120.410 120.410 120.832 -0.422 RESID 101 (A): HA 4.100 4.100 4.199 -0.100 RESID 101 (A): C 169.730 169.730 179.521 -9.791 RESID 101 (A): CA 55.680 55.680 54.699 0.981 RESID 101 (A): CB 18.860 18.860 18.195 0.665 RESID 101 (A): H 7.970 7.970 8.129 -0.159 RESID 102 (L): N 115.090 115.090 118.030 -2.940 RESID 102 (L): HA 4.120 4.120 4.130 -0.010 RESID 102 (L): C 169.060 169.060 177.811 -8.751 RESID 102 (L): CA 57.870 57.870 57.124 0.746 RESID 102 (L): CB 43.730 43.730 42.204 1.526 RESID 102 (L): H 7.330 7.330 7.629 -0.299 RESID 103 (I): N 110.170 110.170 114.856 -4.686 RESID 103 (I): HA 4.430 4.430 4.193 0.237 RESID 103 (I): C 176.670 176.670 177.161 -0.491 RESID 103 (I): CA 62.520 62.520 62.994 -0.474 RESID 103 (I): CB 40.020 40.020 39.108 0.912 RESID 103 (I): H 7.140 7.140 7.467 -0.327 RESID 104 (D): N 122.560 122.560 119.268 3.292 RESID 104 (D): HA 4.650 4.650 4.723 -0.073 RESID 104 (D): C 176.670 176.670 175.880 0.790 RESID 104 (D): CA 56.220 56.220 53.585 2.635 RESID 104 (D): CB 42.080 42.080 42.988 -0.908 RESID 104 (D): H 8.000 8.000 8.140 -0.140 RESID 105 (E): N 120.750 120.750 116.681 4.069 RESID 105 (E): HA 4.300 4.300 4.035 0.265 RESID 105 (E): C 175.470 175.470 175.590 -0.120 RESID 105 (E): CA 57.640 57.640 57.522 0.118 RESID 105 (E): CB 30.870 30.870 27.145 3.725 RESID 105 (E): H 8.030 8.030 7.956 0.074 N HA C CA CB H RESID 3 (R): -0.491 0.292 0.983 -1.237 -2.923 -0.021 RESID 4 (K): 0.730 -0.444 -1.025 2.335 0.623 0.389 RESID 5 (I): -0.279 -0.214 1.397 0.796 -0.073 -0.412 RESID 6 (I): -3.031 0.374 0.181 2.392 2.983 -0.226 RESID 7 (A): -6.614 0.816 -1.488 0.679 3.270 -0.200 RESID 8 (V): -5.923 0.903 0.598 -0.594 4.000 0.735 RESID 9 (T): -3.920 -0.001 -0.524 -0.107 1.698 0.224 RESID 10 (A): -6.149 0.046 -0.436 2.672 -0.083 -0.991 RESID 11 (C): 5.626 0.201 1.606 0.112 -0.225 -0.187 RESID 12 (A): -11.227 -0.382 -8.876 2.495 0.090 1.975 RESID 13 (T): -1.609 -0.154 -0.331 2.041 0.487 -0.263 RESID 14 (G): -3.238 ----- -1.627 1.837 ----- -1.051 RESID 15 (V): 0.078 0.309 -0.604 0.384 2.397 -0.000 RESID 16 (A): 0.016 -0.005 -8.506 1.546 1.473 0.119 RESID 17 (H): ----- 0.129 -0.617 0.288 2.400 ----- RESID 18 (T): -0.047 -0.426 0.930 0.962 1.011 -0.250 RESID 19 (Y): 1.379 -0.172 0.742 0.604 0.628 0.456 RESID 20 (M): -0.073 0.028 -8.462 3.148 2.196 0.011 RESID 21 (A): 1.372 -0.096 -0.108 1.389 1.693 0.142 RESID 22 (A): -0.569 -0.005 -10.857 1.885 1.294 -0.128 RESID 23 (Q): -1.927 -0.096 -0.060 0.831 0.812 0.519 RESID 24 (A): -1.443 0.068 -7.889 0.877 1.161 -0.200 RESID 25 (L): -1.709 -0.198 -0.535 1.591 1.558 -0.601 RESID 26 (K): -0.587 -0.038 -9.069 1.809 1.466 -0.173 RESID 27 (K): 1.251 -0.013 -9.224 1.029 1.302 0.411 RESID 28 (G): 18.793 ----- -1.185 0.891 ----- 0.245 RESID 29 (A): -2.313 -0.269 -10.239 1.892 0.419 -0.087 RESID 30 (K): -1.567 0.063 -8.461 1.725 1.035 -0.480 RESID 31 (K): 1.637 -0.056 -1.189 1.482 0.832 0.020 RESID 32 (M): -0.404 -0.060 -0.846 0.491 4.166 -0.703 RESID 33 (G): 17.178 ----- 1.438 1.896 ----- -0.286 RESID 34 (N): -1.606 -0.426 -0.980 1.025 1.163 0.025 RESID 35 (L): 0.552 -0.104 -0.425 1.485 3.432 -0.190 RESID 36 (I): -4.763 0.611 -2.509 0.084 3.109 -0.158 RESID 37 (K): -3.563 -0.080 -0.331 3.107 4.324 -1.796 RESID 38 (V): 2.570 -0.320 -1.191 1.604 2.258 0.293 RESID 39 (E): -12.719 0.242 -0.137 0.694 1.154 0.332 RESID 40 (T): -5.989 0.272 1.214 -1.902 1.017 0.221 RESID 41 (Q): -7.989 -0.264 -0.365 1.386 -2.869 0.056 RESID 42 (G): -1.955 ----- 0.826 -0.971 ----- -0.590 RESID 43 (A): 7.226 -0.473 -6.780 2.995 -0.243 0.624 RESID 44 (T): 10.756 0.015 -0.007 -0.129 0.239 -0.005 RESID 45 (G): -1.833 ----- -0.669 1.214 ----- -0.345 RESID 46 (I): -3.044 0.195 0.283 0.949 1.873 -0.168 RESID 47 (E): -18.682 0.354 -2.247 -1.915 2.468 -0.150 RESID 48 (N): 0.820 -0.602 -1.034 2.562 0.210 1.059 RESID 49 (E): -8.142 -0.422 1.505 1.054 1.978 -0.090 RESID 50 (L): -19.652 0.355 0.709 0.836 2.317 0.305 RESID 51 (T): 1.655 -0.022 -0.280 1.241 2.120 0.368 RESID 52 (E): -1.313 -0.022 0.400 0.028 0.909 0.055 RESID 53 (K): 1.125 -0.011 -0.496 1.173 1.300 -0.315 RESID 54 (D): -1.324 -0.210 -9.698 0.909 2.345 -0.202 RESID 55 (V): -2.148 -0.244 -0.532 0.354 0.739 -0.258 RESID 56 (N): 1.770 -0.158 0.653 1.821 1.022 0.122 RESID 57 (I): -2.483 -0.146 0.267 1.537 1.850 0.297 RESID 58 (G): 17.140 ----- -1.340 2.000 ----- -0.432 RESID 59 (E): -2.035 -0.002 -0.146 0.946 2.773 0.594 RESID 60 (V): 1.471 -0.501 -4.278 0.601 1.052 0.399 RESID 61 (V): 3.386 0.104 -0.702 0.081 2.215 -0.457 RESID 62 (I): -2.347 0.222 0.423 0.590 2.830 0.239 RESID 63 (F): -16.736 0.515 -0.623 -2.983 -0.807 0.438 RESID 64 (A): -15.642 -0.314 -0.620 0.698 -0.323 -0.222 RESID 65 (V): -7.476 0.190 0.944 -0.896 3.499 0.522 RESID 66 (D): -5.280 0.085 -0.446 -0.948 0.434 -1.061 RESID 67 (T): -2.237 0.052 -0.721 -0.631 0.002 -0.288 RESID 68 (K): -3.397 -0.256 1.282 1.470 0.619 -0.620 RESID 69 (V): 9.525 -1.179 0.757 3.770 -0.440 0.295 RESID 70 (R): -13.630 -0.106 -0.547 -0.125 0.831 0.718 RESID 71 (N): 1.927 0.027 0.207 -0.286 -0.384 0.453 RESID 72 (K): -1.373 -0.440 -0.149 0.697 1.204 0.220 RESID 73 (E): 5.105 0.246 -0.704 1.117 -0.753 2.031 RESID 74 (R): 1.183 -0.418 -0.976 1.317 2.569 -0.815 RESID 75 (F): -6.288 -0.391 -2.301 -0.828 1.196 0.498 RESID 76 (D): 1.622 -0.168 -0.091 0.695 0.531 -0.828 RESID 77 (G): 5.769 ----- 0.308 1.338 ----- 0.839 RESID 78 (K): -2.057 -0.297 0.270 -1.177 -3.466 -0.048 RESID 79 (V): 2.569 -0.378 -0.460 2.417 1.106 0.155 RESID 80 (V): 1.522 -0.543 0.942 2.092 0.847 -0.373 RESID 81 (L): -13.443 -0.311 -1.173 -0.463 0.343 -0.206 RESID 82 (E): -16.069 0.230 -0.017 0.330 0.818 0.044 RESID 83 (V): 0.983 0.221 -1.237 0.507 1.245 0.346 RESID 84 (P): ----- 0.265 0.383 0.415 1.419 ----- RESID 85 (V): -0.183 -0.414 -2.308 2.240 1.029 -1.232 RESID 86 (S): 12.728 -0.223 1.364 0.226 1.033 -0.318 RESID 87 (A): 1.039 -0.039 1.230 1.175 -0.104 0.106 RESID 88 (P): ----- -0.398 -2.300 0.576 1.103 ----- RESID 89 (I): -4.279 -0.531 1.338 2.403 0.534 -0.994 RESID 90 (K): 2.318 -0.370 0.146 3.111 0.473 -0.170 RESID 91 (D): -4.320 -0.318 -1.652 2.969 0.328 -0.663 RESID 92 (A): -11.580 -0.105 -9.792 1.845 2.104 0.517 RESID 93 (E): -0.124 -0.092 -0.714 1.780 1.431 -0.100 RESID 94 (K): -0.700 -0.159 -9.075 1.477 1.133 -0.004 RESID 95 (V): -0.695 -0.007 -1.383 0.723 1.140 -0.434 RESID 96 (I): -0.840 -0.140 -0.207 1.631 0.992 0.256 RESID 97 (N): -1.419 0.048 0.754 0.526 0.553 0.576 RESID 98 (A): 1.232 0.026 -9.612 0.909 0.629 -0.377 RESID 99 (A): 1.526 -0.097 -1.349 1.517 0.365 0.528 RESID 100 (L): -3.717 -0.075 -9.477 0.744 0.158 0.342 RESID 101 (A): -0.422 -0.100 -9.791 0.981 0.665 -0.159 RESID 102 (L): -2.940 -0.010 -8.751 0.746 1.526 -0.299 RESID 103 (I): -4.686 0.237 -0.491 -0.474 0.912 -0.327 RESID 104 (D): 3.292 -0.073 0.790 2.635 -0.908 -0.140 RESID 105 (E): 4.069 0.265 -0.120 0.118 3.725 0.074 DATA CS_STAT_INFO N RMS: 6.675 ppm Count: 101 Average Difference: 1.403 +/- 6.558 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 111 Average Difference: 0.052 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 3.828 ppm Count: 104 Average Difference: 1.708 +/- 3.442 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 104 Average Difference: -0.972 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.752 ppm Count: 97 Average Difference: -1.124 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 101 Average Difference: 0.018 +/- 0.554 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 122.500 -1.550 RESID 2 (K): HA 4.330 4.330 4.372 -0.042 RESID 2 (K): C 176.040 176.040 175.984 0.056 RESID 2 (K): CA 57.850 57.850 56.137 1.713 RESID 2 (K): CB 33.480 33.480 31.825 1.655 RESID 2 (K): H 8.220 8.220 8.053 0.167 RESID 3 (R): N 120.340 120.340 125.540 -5.200 RESID 3 (R): HA 4.660 4.660 4.248 0.412 RESID 3 (R): C 175.960 175.960 176.105 -0.145 RESID 3 (R): CA 53.810 53.810 55.466 -1.656 RESID 3 (R): CB 29.710 29.710 31.870 -2.160 RESID 3 (R): H 8.220 8.220 9.005 -0.785 RESID 4 (K): N 121.540 121.540 124.284 -2.744 RESID 4 (K): HA 4.770 4.770 4.802 -0.032 RESID 4 (K): C 174.820 174.820 176.139 -1.319 RESID 4 (K): CA 57.230 57.230 54.946 2.284 RESID 4 (K): CB 33.800 33.800 32.149 1.651 RESID 4 (K): H 8.880 8.880 8.110 0.770 RESID 5 (I): N 125.030 125.030 126.560 -1.530 RESID 5 (I): HA 4.530 4.530 4.885 -0.355 RESID 5 (I): C 175.420 175.420 174.455 0.965 RESID 5 (I): CA 61.120 61.120 60.090 1.030 RESID 5 (I): CB 41.880 41.880 41.129 0.751 RESID 5 (I): H 8.760 8.760 9.048 -0.288 RESID 6 (I): N 119.270 119.270 123.197 -3.927 RESID 6 (I): HA 5.440 5.440 5.005 0.435 RESID 6 (I): C 173.880 173.880 173.783 0.097 RESID 6 (I): CA 60.480 60.480 58.191 2.289 RESID 6 (I): CB 42.120 42.120 38.193 3.927 RESID 6 (I): H 8.110 8.110 8.458 -0.348 RESID 7 (A): N 122.330 122.330 129.881 -7.551 RESID 7 (A): HA 5.780 5.780 5.310 0.470 RESID 7 (A): C 173.950 173.950 175.379 -1.429 RESID 7 (A): CA 51.280 51.280 50.139 1.141 RESID 7 (A): CB 25.930 25.930 23.101 2.829 RESID 7 (A): H 8.790 8.790 9.123 -0.333 RESID 8 (V): N 119.860 119.860 124.304 -4.444 RESID 8 (V): HA 5.190 5.190 4.705 0.485 RESID 8 (V): C 175.590 175.590 175.430 0.160 RESID 8 (V): CA 61.340 61.340 61.588 -0.248 RESID 8 (V): CB 36.650 36.650 34.678 1.972 RESID 8 (V): H 8.950 8.950 8.505 0.445 RESID 9 (T): N 116.320 116.320 119.663 -3.343 RESID 9 (T): HA 5.500 5.500 5.497 0.003 RESID 9 (T): C 172.920 172.920 173.683 -0.763 RESID 9 (T): CA 59.470 59.470 59.573 -0.103 RESID 9 (T): CB 71.510 71.510 69.890 1.620 RESID 9 (T): H 8.860 8.860 9.047 -0.187 RESID 10 (A): N 121.780 121.780 128.161 -6.381 RESID 10 (A): HA 4.800 4.800 5.793 -0.993 RESID 10 (A): C 174.680 174.680 175.739 -1.059 RESID 10 (A): CA 54.300 54.300 49.790 4.510 RESID 10 (A): CB 22.940 22.940 23.265 -0.325 RESID 10 (A): H 7.710 7.710 8.763 -1.053 RESID 11 (C): N 121.780 121.780 117.140 4.640 RESID 11 (C): HA 5.160 5.160 4.706 0.454 RESID 11 (C): C 174.700 174.700 172.724 1.976 RESID 11 (C): CA 57.150 57.150 57.894 -0.744 RESID 11 (C): CB 30.830 30.830 31.368 -0.538 RESID 11 (C): H 8.140 8.140 8.253 -0.113 RESID 12 (A): N 113.900 113.900 127.385 -13.485 RESID 12 (A): HA 4.220 4.220 4.655 -0.435 RESID 12 (A): C 168.950 168.950 177.777 -8.827 RESID 12 (A): CA 55.270 55.270 52.978 2.292 RESID 12 (A): CB 20.320 20.320 20.582 -0.262 RESID 12 (A): H 10.630 10.630 9.038 1.592 RESID 13 (T): N 109.490 109.490 114.108 -4.618 RESID 13 (T): HA 4.390 4.390 4.485 -0.095 RESID 13 (T): C 174.870 174.870 176.213 -1.343 RESID 13 (T): CA 62.910 62.910 62.502 0.408 RESID 13 (T): CB 70.640 70.640 69.487 1.153 RESID 13 (T): H 8.180 8.180 8.033 0.147 RESID 14 (G): N 111.450 111.450 110.887 0.563 RESID 14 (G): C 173.680 173.680 175.597 -1.917 RESID 14 (G): CA 47.050 47.050 44.535 2.515 RESID 14 (G): H 7.880 7.880 8.266 -0.386 RESID 15 (V): N 119.530 119.530 128.605 -9.075 RESID 15 (V): HA 4.110 4.110 3.663 0.447 RESID 15 (V): C 176.860 176.860 177.829 -0.969 RESID 15 (V): CA 64.740 64.740 65.665 -0.925 RESID 15 (V): CB 33.690 33.690 31.973 1.717 RESID 15 (V): H 8.250 8.250 8.862 -0.612 RESID 16 (A): N 123.230 123.230 121.543 1.687 RESID 16 (A): HA 4.230 4.230 4.215 0.015 RESID 16 (A): C 170.610 170.610 179.423 -8.813 RESID 16 (A): CA 56.280 56.280 54.778 1.502 RESID 16 (A): CB 19.320 19.320 17.752 1.568 RESID 16 (A): H 8.430 8.430 8.533 -0.103 RESID 17 (H): HA 4.380 4.380 4.402 -0.022 RESID 17 (H): C 177.260 177.260 177.801 -0.541 RESID 17 (H): CA 60.060 60.060 59.667 0.393 RESID 17 (H): CB 31.990 31.990 29.750 2.240 RESID 18 (T): N 115.830 115.830 114.180 1.650 RESID 18 (T): HA 3.540 3.540 3.985 -0.445 RESID 18 (T): C 176.690 176.690 176.332 0.358 RESID 18 (T): CA 67.700 67.700 66.919 0.780 RESID 18 (T): CB 69.550 69.550 68.837 0.713 RESID 18 (T): H 7.590 7.590 8.103 -0.513 RESID 19 (Y): N 121.050 121.050 121.116 -0.066 RESID 19 (Y): HA 4.340 4.340 4.268 0.072 RESID 19 (Y): C 178.420 178.420 178.005 0.415 RESID 19 (Y): CA 61.220 61.220 61.805 -0.585 RESID 19 (Y): CB 38.400 38.400 37.701 0.699 RESID 19 (Y): H 7.710 7.710 7.760 -0.050 RESID 20 (M): N 120.220 120.220 119.219 1.001 RESID 20 (M): HA 4.160 4.160 3.953 0.207 RESID 20 (M): C 169.550 169.550 178.079 -8.529 RESID 20 (M): CA 60.050 60.050 59.040 1.010 RESID 20 (M): CB 34.410 34.410 32.611 1.799 RESID 20 (M): H 8.470 8.470 8.034 0.436 RESID 21 (A): N 122.280 122.280 121.759 0.521 RESID 21 (A): HA 3.870 3.870 4.001 -0.131 RESID 21 (A): C 178.630 178.630 179.257 -0.627 RESID 21 (A): CA 56.760 56.760 55.239 1.521 RESID 21 (A): CB 19.690 19.690 18.245 1.445 RESID 21 (A): H 8.490 8.490 8.363 0.127 RESID 22 (A): N 120.240 120.240 120.948 -0.708 RESID 22 (A): HA 3.900 3.900 3.932 -0.032 RESID 22 (A): C 169.200 169.200 179.996 -10.796 RESID 22 (A): CA 56.880 56.880 55.173 1.707 RESID 22 (A): CB 19.560 19.560 18.111 1.449 RESID 22 (A): H 7.660 7.660 8.482 -0.822 RESID 23 (Q): N 116.680 116.680 118.864 -2.184 RESID 23 (Q): HA 3.940 3.940 3.981 -0.041 RESID 23 (Q): C 178.500 178.500 178.686 -0.186 RESID 23 (Q): CA 59.550 59.550 58.900 0.650 RESID 23 (Q): CB 29.660 29.660 28.809 0.851 RESID 23 (Q): H 8.430 8.430 8.586 -0.156 RESID 24 (A): N 121.760 121.760 122.346 -0.586 RESID 24 (A): HA 4.140 4.140 4.078 0.062 RESID 24 (A): C 171.490 171.490 179.446 -7.956 RESID 24 (A): CA 56.060 56.060 55.056 1.004 RESID 24 (A): CB 19.760 19.760 18.645 1.115 RESID 24 (A): H 8.130 8.130 8.217 -0.087 RESID 25 (L): N 118.730 118.730 120.913 -2.183 RESID 25 (L): HA 3.850 3.850 4.081 -0.231 RESID 25 (L): C 177.990 177.990 178.474 -0.484 RESID 25 (L): CA 59.280 59.280 57.668 1.612 RESID 25 (L): CB 43.190 43.190 41.789 1.401 RESID 25 (L): H 8.030 8.030 8.397 -0.367 RESID 26 (K): N 118.850 118.850 118.712 0.138 RESID 26 (K): HA 3.840 3.840 3.898 -0.058 RESID 26 (K): C 169.460 169.460 178.619 -9.159 RESID 26 (K): CA 61.420 61.420 59.634 1.786 RESID 26 (K): CB 33.440 33.440 32.279 1.161 RESID 26 (K): H 8.000 8.000 8.295 -0.295 RESID 27 (K): N 120.350 120.350 119.728 0.622 RESID 27 (K): HA 3.990 3.990 4.031 -0.041 RESID 27 (K): C 169.670 169.670 178.973 -9.303 RESID 27 (K): CA 60.700 60.700 59.209 1.491 RESID 27 (K): CB 33.620 33.620 31.899 1.721 RESID 27 (K): H 8.350 8.350 7.956 0.394 RESID 28 (G): N 125.170 125.170 105.913 19.257 RESID 28 (G): C 174.520 174.520 175.732 -1.212 RESID 28 (G): CA 47.870 47.870 46.787 1.083 RESID 28 (G): H 8.410 8.410 7.797 0.613 RESID 29 (A): N 122.370 122.370 124.549 -2.179 RESID 29 (A): HA 3.820 3.820 4.055 -0.235 RESID 29 (A): C 169.050 169.050 179.264 -10.214 RESID 29 (A): CA 56.840 56.840 55.034 1.806 RESID 29 (A): CB 18.800 18.800 18.249 0.551 RESID 29 (A): H 8.280 8.280 7.685 0.595 RESID 30 (K): N 117.490 117.490 118.901 -1.411 RESID 30 (K): HA 4.130 4.130 4.047 0.083 RESID 30 (K): C 170.330 170.330 178.735 -8.405 RESID 30 (K): CA 60.420 60.420 58.851 1.569 RESID 30 (K): CB 33.230 33.230 32.449 0.781 RESID 30 (K): H 7.720 7.720 8.093 -0.373 RESID 31 (K): N 121.050 121.050 119.451 1.599 RESID 31 (K): HA 4.020 4.020 4.085 -0.065 RESID 31 (K): C 178.160 178.160 178.368 -0.208 RESID 31 (K): CA 60.360 60.360 58.834 1.526 RESID 31 (K): CB 33.380 33.380 32.503 0.877 RESID 31 (K): H 7.930 7.930 7.920 0.010 RESID 32 (M): N 114.620 114.620 115.578 -0.958 RESID 32 (M): HA 4.240 4.240 4.546 -0.306 RESID 32 (M): C 175.810 175.810 176.759 -0.949 RESID 32 (M): CA 57.400 57.400 55.973 1.427 RESID 32 (M): CB 37.710 37.710 34.202 3.508 RESID 32 (M): H 7.420 7.420 7.771 -0.351 RESID 33 (G): N 124.900 124.900 109.150 15.750 RESID 33 (G): C 174.340 174.340 173.240 1.100 RESID 33 (G): CA 46.830 46.830 44.945 1.885 RESID 33 (G): H 7.860 7.860 8.091 -0.231 RESID 34 (N): N 116.070 116.070 117.869 -1.799 RESID 34 (N): HA 5.210 5.210 5.444 -0.234 RESID 34 (N): C 173.080 173.080 174.405 -1.325 RESID 34 (N): CA 52.770 52.770 52.162 0.608 RESID 34 (N): CB 42.880 42.880 42.263 0.617 RESID 34 (N): H 8.160 8.160 8.383 -0.223 RESID 35 (L): N 121.450 121.450 121.833 -0.383 RESID 35 (L): HA 4.620 4.620 4.707 -0.087 RESID 35 (L): C 174.930 174.930 175.011 -0.081 RESID 35 (L): CA 55.150 55.150 53.948 1.202 RESID 35 (L): CB 44.760 44.760 43.617 1.143 RESID 35 (L): H 8.770 8.770 8.537 0.233 RESID 36 (I): N 119.690 119.690 123.886 -4.196 RESID 36 (I): HA 5.660 5.660 4.925 0.735 RESID 36 (I): C 172.620 172.620 174.659 -2.039 RESID 36 (I): CA 59.410 59.410 59.263 0.147 RESID 36 (I): CB 44.340 44.340 41.408 2.932 RESID 36 (I): H 8.390 8.390 8.579 -0.189 RESID 37 (K): N 126.230 126.230 129.345 -3.115 RESID 37 (K): HA 4.590 4.590 4.642 -0.052 RESID 37 (K): C 174.340 174.340 174.507 -0.167 RESID 37 (K): CA 57.050 57.050 53.945 3.105 RESID 37 (K): CB 36.860 36.860 32.622 4.238 RESID 37 (K): H 7.210 7.210 8.885 -1.675 RESID 38 (V): N 124.270 124.270 125.456 -1.186 RESID 38 (V): HA 4.920 4.920 4.937 -0.017 RESID 38 (V): C 174.660 174.660 176.138 -1.478 RESID 38 (V): CA 61.420 61.420 60.585 0.835 RESID 38 (V): CB 35.020 35.020 32.064 2.956 RESID 38 (V): H 8.760 8.760 8.647 0.113 RESID 39 (E): N 114.800 114.800 128.180 -13.380 RESID 39 (E): HA 5.020 5.020 4.514 0.506 RESID 39 (E): C 175.680 175.680 175.291 0.389 RESID 39 (E): CA 55.680 55.680 54.621 1.059 RESID 39 (E): CB 33.940 33.940 32.549 1.391 RESID 39 (E): H 9.210 9.210 9.203 0.007 RESID 40 (T): N 115.120 115.120 121.785 -6.665 RESID 40 (T): HA 5.180 5.180 4.464 0.716 RESID 40 (T): C 174.200 174.200 173.391 0.809 RESID 40 (T): CA 59.710 59.710 62.385 -2.675 RESID 40 (T): CB 71.270 71.270 68.386 2.884 RESID 40 (T): H 8.500 8.500 8.605 -0.105 RESID 41 (Q): N 119.850 119.850 128.465 -8.615 RESID 41 (Q): HA 4.990 4.990 4.967 0.023 RESID 41 (Q): C 175.110 175.110 176.742 -1.632 RESID 41 (Q): CA 54.980 54.980 53.930 1.050 RESID 41 (Q): CB 29.780 29.780 29.414 0.366 RESID 41 (Q): H 8.470 8.470 8.665 -0.195 RESID 42 (G): N 109.530 109.530 113.844 -4.314 RESID 42 (G): C 174.750 174.750 173.356 1.394 RESID 42 (G): CA 45.630 45.630 47.091 -1.461 RESID 42 (G): H 7.890 7.890 8.175 -0.285 RESID 43 (A): N 123.850 123.850 122.359 1.491 RESID 43 (A): HA 4.170 4.170 5.116 -0.946 RESID 43 (A): C 169.490 169.490 176.886 -7.396 RESID 43 (A): CA 56.170 56.170 50.584 5.586 RESID 43 (A): CB 19.910 19.910 18.550 1.360 RESID 43 (A): H 8.730 8.730 7.851 0.879 RESID 44 (T): N 122.380 122.380 111.711 10.669 RESID 44 (T): HA 4.390 4.390 3.843 0.547 RESID 44 (T): C 174.260 174.260 173.486 0.774 RESID 44 (T): CA 62.190 62.190 62.963 -0.773 RESID 44 (T): CB 70.080 70.080 68.064 2.016 RESID 44 (T): H 7.950 7.950 8.333 -0.383 RESID 45 (G): N 109.360 109.360 106.223 3.137 RESID 45 (G): C 172.380 172.380 172.291 0.089 RESID 45 (G): CA 45.510 45.510 43.339 2.171 RESID 45 (G): H 7.560 7.560 7.880 -0.320 RESID 46 (I): N 122.050 122.050 120.364 1.686 RESID 46 (I): HA 4.780 4.780 4.247 0.533 RESID 46 (I): C 176.010 176.010 175.578 0.432 RESID 46 (I): CA 61.950 61.950 60.084 1.866 RESID 46 (I): CB 40.810 40.810 38.796 2.014 RESID 46 (I): H 8.480 8.480 8.502 -0.022 RESID 47 (E): N 109.160 109.160 129.204 -20.044 RESID 47 (E): HA 4.660 4.660 4.318 0.342 RESID 47 (E): C 174.750 174.750 176.892 -2.142 RESID 47 (E): CA 55.940 55.940 56.858 -0.918 RESID 47 (E): CB 33.640 33.640 30.796 2.844 RESID 47 (E): H 9.000 9.000 8.525 0.475 RESID 48 (N): N 120.510 120.510 118.431 2.079 RESID 48 (N): HA 4.230 4.230 4.544 -0.314 RESID 48 (N): C 173.090 173.090 174.369 -1.279 RESID 48 (N): CA 54.770 54.770 54.054 0.716 RESID 48 (N): CB 38.800 38.800 39.134 -0.334 RESID 48 (N): H 8.930 8.930 8.272 0.658 RESID 49 (E): N 114.160 114.160 117.115 -2.955 RESID 49 (E): HA 3.890 3.890 4.232 -0.342 RESID 49 (E): C 177.780 177.780 174.936 2.844 RESID 49 (E): CA 57.870 57.870 56.881 0.989 RESID 49 (E): CB 31.900 31.900 29.393 2.507 RESID 49 (E): H 7.690 7.690 8.129 -0.439 RESID 50 (L): N 109.440 109.440 127.908 -18.468 RESID 50 (L): HA 4.680 4.680 4.626 0.054 RESID 50 (L): C 177.490 177.490 177.266 0.224 RESID 50 (L): CA 55.520 55.520 53.875 1.645 RESID 50 (L): CB 43.440 43.440 42.261 1.179 RESID 50 (L): H 9.560 9.560 8.421 1.139 RESID 51 (T): N 117.490 117.490 115.870 1.620 RESID 51 (T): HA 4.420 4.420 4.399 0.021 RESID 51 (T): C 175.010 175.010 175.576 -0.566 RESID 51 (T): CA 61.230 61.230 60.808 0.422 RESID 51 (T): CB 72.860 72.860 70.564 2.296 RESID 51 (T): H 9.380 9.380 9.021 0.359 RESID 52 (E): N 120.490 120.490 121.709 -1.219 RESID 52 (E): HA 3.860 3.860 3.955 -0.095 RESID 52 (E): C 178.660 178.660 178.556 0.104 RESID 52 (E): CA 61.130 61.130 60.008 1.122 RESID 52 (E): CB 30.280 30.280 28.253 2.027 RESID 52 (E): H 8.910 8.910 8.971 -0.061 RESID 53 (K): N 118.660 118.660 119.191 -0.531 RESID 53 (K): HA 4.020 4.020 4.041 -0.021 RESID 53 (K): C 178.190 178.190 179.140 -0.950 RESID 53 (K): CA 60.390 60.390 58.790 1.600 RESID 53 (K): CB 33.210 33.210 31.514 1.696 RESID 53 (K): H 7.890 7.890 8.381 -0.491 RESID 54 (D): N 118.400 118.400 119.969 -1.569 RESID 54 (D): HA 4.200 4.200 4.368 -0.168 RESID 54 (D): C 169.070 169.070 178.769 -9.699 RESID 54 (D): CA 58.300 58.300 57.337 0.963 RESID 54 (D): CB 43.110 43.110 40.550 2.561 RESID 54 (D): H 7.440 7.440 7.606 -0.166 RESID 55 (V): N 118.420 118.420 120.090 -1.670 RESID 55 (V): HA 3.520 3.520 3.835 -0.315 RESID 55 (V): C 176.980 176.980 177.810 -0.830 RESID 55 (V): CA 66.950 66.950 66.520 0.430 RESID 55 (V): CB 32.360 32.360 31.270 1.090 RESID 55 (V): H 8.150 8.150 8.334 -0.184 RESID 56 (N): N 117.100 117.100 115.429 1.671 RESID 56 (N): HA 4.410 4.410 4.608 -0.198 RESID 56 (N): C 177.330 177.330 176.989 0.341 RESID 56 (N): CA 57.170 57.170 55.139 2.031 RESID 56 (N): CB 39.930 39.930 39.082 0.848 RESID 56 (N): H 8.000 8.000 7.949 0.051 RESID 57 (I): N 115.580 115.580 118.924 -3.344 RESID 57 (I): HA 3.950 3.950 4.059 -0.109 RESID 57 (I): C 176.980 176.980 176.458 0.522 RESID 57 (I): CA 63.240 63.240 63.275 -0.035 RESID 57 (I): CB 39.890 39.890 38.839 1.051 RESID 57 (I): H 7.600 7.600 7.782 -0.182 RESID 58 (G): N 124.080 124.080 106.725 17.355 RESID 58 (G): C 173.190 173.190 173.837 -0.647 RESID 58 (G): CA 47.110 47.110 45.120 1.990 RESID 58 (G): H 7.630 7.630 8.152 -0.522 RESID 59 (E): N 123.240 123.240 126.204 -2.964 RESID 59 (E): HA 4.240 4.240 4.315 -0.075 RESID 59 (E): C 176.750 176.750 176.560 0.190 RESID 59 (E): CA 59.830 59.830 58.493 1.337 RESID 59 (E): CB 33.100 33.100 30.912 2.188 RESID 59 (E): H 9.350 9.350 8.773 0.577 RESID 60 (V): N 114.370 114.370 112.630 1.740 RESID 60 (V): HA 4.410 4.410 4.384 0.026 RESID 60 (V): C 170.270 170.270 174.213 -3.943 RESID 60 (V): CA 60.710 60.710 60.719 -0.010 RESID 60 (V): CB 35.150 35.150 33.772 1.378 RESID 60 (V): H 7.640 7.640 7.460 0.180 RESID 61 (V): N 125.780 125.780 123.599 2.181 RESID 61 (V): HA 4.970 4.970 4.634 0.336 RESID 61 (V): C 174.450 174.450 174.950 -0.500 RESID 61 (V): CA 60.260 60.260 60.049 0.211 RESID 61 (V): CB 34.710 34.710 32.863 1.847 RESID 61 (V): H 8.290 8.290 8.556 -0.266 RESID 62 (I): N 124.740 124.740 127.110 -2.370 RESID 62 (I): HA 4.820 4.820 4.804 0.016 RESID 62 (I): C 175.020 175.020 174.678 0.342 RESID 62 (I): CA 60.490 60.490 59.563 0.927 RESID 62 (I): CB 42.560 42.560 40.131 2.429 RESID 62 (I): H 8.580 8.580 8.503 0.077 RESID 63 (F): N 109.510 109.510 127.425 -17.915 RESID 63 (F): HA 5.490 5.490 5.064 0.426 RESID 63 (F): C 173.600 173.600 174.336 -0.736 RESID 63 (F): CA 53.020 53.020 54.858 -1.838 RESID 63 (F): CB 40.150 40.150 40.354 -0.204 RESID 63 (F): H 9.320 9.320 8.964 0.356 RESID 64 (A): N 112.790 112.790 129.159 -16.369 RESID 64 (A): HA 5.430 5.430 5.250 0.180 RESID 64 (A): C 175.040 175.040 175.803 -0.763 RESID 64 (A): CA 50.740 50.740 50.278 0.462 RESID 64 (A): CB 19.690 19.690 19.377 0.313 RESID 64 (A): H 8.840 8.840 8.523 0.317 RESID 65 (V): N 110.260 110.260 117.806 -7.546 RESID 65 (V): HA 5.690 5.690 5.303 0.387 RESID 65 (V): C 175.380 175.380 174.541 0.839 RESID 65 (V): CA 59.060 59.060 59.806 -0.746 RESID 65 (V): CB 38.800 38.800 35.762 3.038 RESID 65 (V): H 8.080 8.080 7.704 0.376 RESID 66 (D): N 119.250 119.250 121.135 -1.885 RESID 66 (D): HA 4.870 4.870 4.806 0.064 RESID 66 (D): C 175.600 175.600 175.300 0.300 RESID 66 (D): CA 53.780 53.780 53.526 0.254 RESID 66 (D): CB 42.910 42.910 41.931 0.979 RESID 66 (D): H 7.760 7.760 8.627 -0.867 RESID 67 (T): N 112.330 112.330 112.430 -0.100 RESID 67 (T): HA 4.510 4.510 4.399 0.111 RESID 67 (T): C 172.370 172.370 173.117 -0.747 RESID 67 (T): CA 59.650 59.650 60.976 -1.326 RESID 67 (T): CB 70.230 70.230 70.565 -0.335 RESID 67 (T): H 7.070 7.070 7.414 -0.344 RESID 68 (K): N 121.380 121.380 120.894 0.486 RESID 68 (K): HA 4.080 4.080 4.267 -0.187 RESID 68 (K): C 176.250 176.250 175.256 0.994 RESID 68 (K): CA 57.470 57.470 56.365 1.105 RESID 68 (K): CB 34.020 34.020 32.853 1.167 RESID 68 (K): H 7.540 7.540 8.265 -0.725 RESID 69 (V): N 125.310 125.310 110.691 14.619 RESID 69 (V): HA 3.320 3.320 4.832 -1.512 RESID 69 (V): C 175.890 175.890 175.608 0.282 RESID 69 (V): CA 64.110 64.110 59.676 4.434 RESID 69 (V): CB 33.810 33.810 35.136 -1.326 RESID 69 (V): H 8.320 8.320 7.988 0.332 RESID 70 (R): N 111.240 111.240 122.175 -10.935 RESID 70 (R): HA 4.160 4.160 4.301 -0.141 RESID 70 (R): C 177.030 177.030 177.309 -0.279 RESID 70 (R): CA 57.630 57.630 56.845 0.785 RESID 70 (R): CB 31.440 31.440 30.375 1.065 RESID 70 (R): H 9.580 9.580 8.520 1.060 RESID 71 (N): N 120.660 120.660 116.281 4.379 RESID 71 (N): HA 4.670 4.670 4.486 0.184 RESID 71 (N): C 177.530 177.530 176.618 0.912 RESID 71 (N): CA 54.770 54.770 54.794 -0.024 RESID 71 (N): CB 37.130 37.130 38.267 -1.137 RESID 71 (N): H 9.170 9.170 8.439 0.731 RESID 72 (K): N 120.730 120.730 121.163 -0.433 RESID 72 (K): HA 4.010 4.010 4.354 -0.344 RESID 72 (K): C 177.790 177.790 177.432 0.358 RESID 72 (K): CA 59.910 59.910 58.084 1.826 RESID 72 (K): CB 33.260 33.260 31.998 1.262 RESID 72 (K): H 8.400 8.400 8.230 0.170 RESID 73 (E): N 122.670 122.670 117.004 5.666 RESID 73 (E): HA 4.160 4.160 4.032 0.128 RESID 73 (E): C 177.620 177.620 178.470 -0.850 RESID 73 (E): CA 60.380 60.380 58.701 1.679 RESID 73 (E): CB 28.660 28.660 29.655 -0.996 RESID 73 (E): H 9.960 9.960 7.655 2.305 RESID 74 (R): N 117.370 117.370 116.062 1.308 RESID 74 (R): HA 3.770 3.770 4.256 -0.486 RESID 74 (R): C 177.380 177.380 177.603 -0.223 RESID 74 (R): CA 59.010 59.010 57.026 1.984 RESID 74 (R): CB 32.720 32.720 30.547 2.173 RESID 74 (R): H 6.830 6.830 7.310 -0.480 RESID 75 (F): N 112.920 112.920 121.186 -8.266 RESID 75 (F): HA 4.280 4.280 4.751 -0.471 RESID 75 (F): C 174.870 174.870 175.527 -0.657 RESID 75 (F): CA 57.370 57.370 55.532 1.838 RESID 75 (F): CB 39.380 39.380 36.730 2.650 RESID 75 (F): H 7.670 7.670 7.490 0.180 RESID 76 (D): N 121.780 121.780 122.465 -0.685 RESID 76 (D): HA 4.380 4.380 4.495 -0.115 RESID 76 (D): C 177.380 177.380 178.150 -0.770 RESID 76 (D): CA 57.700 57.700 56.319 1.381 RESID 76 (D): CB 41.270 41.270 40.563 0.707 RESID 76 (D): H 7.210 7.210 7.703 -0.493 RESID 77 (G): N 111.910 111.910 108.957 2.953 RESID 77 (G): C 174.310 174.310 173.487 0.823 RESID 77 (G): CA 46.290 46.290 44.597 1.693 RESID 77 (G): H 8.920 8.920 8.679 0.241 RESID 78 (K): N 117.910 117.910 120.356 -2.446 RESID 78 (K): HA 4.540 4.540 4.501 0.039 RESID 78 (K): C 175.910 175.910 175.022 0.888 RESID 78 (K): CA 53.410 53.410 54.639 -1.229 RESID 78 (K): CB 32.780 32.780 36.115 -3.335 RESID 78 (K): H 7.700 7.700 7.596 0.104 RESID 79 (V): N 124.500 124.500 122.528 1.972 RESID 79 (V): HA 3.850 3.850 4.148 -0.298 RESID 79 (V): C 174.140 174.140 173.942 0.198 RESID 79 (V): CA 64.810 64.810 61.941 2.869 RESID 79 (V): CB 32.390 32.390 32.444 -0.055 RESID 79 (V): H 8.890 8.890 8.631 0.259 RESID 80 (V): N 125.810 125.810 129.026 -3.216 RESID 80 (V): HA 4.690 4.690 4.313 0.377 RESID 80 (V): C 175.270 175.270 174.811 0.459 RESID 80 (V): CA 60.670 60.670 60.825 -0.155 RESID 80 (V): CB 35.970 35.970 32.932 3.038 RESID 80 (V): H 7.860 7.860 8.430 -0.570 RESID 81 (L): N 110.550 110.550 130.951 -20.401 RESID 81 (L): HA 4.490 4.490 4.732 -0.242 RESID 81 (L): C 173.930 173.930 174.688 -0.758 RESID 81 (L): CA 54.410 54.410 53.496 0.914 RESID 81 (L): CB 45.100 45.100 43.368 1.732 RESID 81 (L): H 8.790 8.790 9.040 -0.251 RESID 82 (E): N 111.070 111.070 127.858 -16.788 RESID 82 (E): HA 5.460 5.460 4.916 0.544 RESID 82 (E): C 175.440 175.440 175.321 0.119 RESID 82 (E): CA 56.010 56.010 55.352 0.658 RESID 82 (E): CB 32.100 32.100 31.787 0.313 RESID 82 (E): H 8.750 8.750 8.725 0.025 RESID 83 (V): N 119.980 119.980 120.200 -0.220 RESID 83 (V): HA 4.950 4.950 4.719 0.231 RESID 83 (V): C 172.120 172.120 173.255 -1.135 RESID 83 (V): CA 58.760 58.760 58.140 0.620 RESID 83 (V): CB 34.570 34.570 34.016 0.554 RESID 83 (V): H 9.390 9.390 8.983 0.407 RESID 84 (P): HA 4.740 4.740 4.678 0.062 RESID 84 (P): C 178.300 178.300 178.140 0.160 RESID 84 (P): CA 63.330 63.330 62.708 0.623 RESID 84 (P): CB 33.430 33.430 32.262 1.168 RESID 85 (V): N 122.390 122.390 122.751 -0.361 RESID 85 (V): HA 3.320 3.320 3.660 -0.340 RESID 85 (V): C 174.190 174.190 176.841 -2.651 RESID 85 (V): CA 66.540 66.540 64.940 1.600 RESID 85 (V): CB 32.970 32.970 31.978 0.992 RESID 85 (V): H 7.240 7.240 8.050 -0.810 RESID 86 (S): N 125.590 125.590 113.222 12.368 RESID 86 (S): HA 4.020 4.020 4.254 -0.234 RESID 86 (S): C 176.940 176.940 175.563 1.377 RESID 86 (S): CA 60.200 60.200 60.365 -0.165 RESID 86 (S): CB 64.060 64.060 62.611 1.449 RESID 86 (S): H 7.600 7.600 8.132 -0.532 RESID 87 (A): N 125.200 125.200 124.337 0.863 RESID 87 (A): HA 4.280 4.280 4.315 -0.035 RESID 87 (A): C 177.370 177.370 175.923 1.447 RESID 87 (A): CA 57.600 57.600 56.483 1.117 RESID 87 (A): CB 16.620 16.620 16.812 -0.192 RESID 87 (A): H 7.870 7.870 8.115 -0.245 RESID 88 (P): HA 4.000 4.000 4.397 -0.397 RESID 88 (P): C 175.090 175.090 177.523 -2.433 RESID 88 (P): CA 65.410 65.410 64.893 0.517 RESID 88 (P): CB 32.130 32.130 31.078 1.052 RESID 89 (I): N 114.700 114.700 117.810 -3.110 RESID 89 (I): HA 3.310 3.310 3.969 -0.659 RESID 89 (I): C 177.850 177.850 177.366 0.484 RESID 89 (I): CA 66.320 66.320 63.885 2.435 RESID 89 (I): CB 38.790 38.790 37.999 0.791 RESID 89 (I): H 6.300 6.300 7.306 -1.006 RESID 90 (K): N 118.530 118.530 119.198 -0.668 RESID 90 (K): HA 4.060 4.060 4.362 -0.302 RESID 90 (K): C 177.390 177.390 177.387 0.003 RESID 90 (K): CA 59.710 59.710 57.786 1.924 RESID 90 (K): CB 33.940 33.940 34.044 -0.104 RESID 90 (K): H 7.440 7.440 7.680 -0.240 RESID 91 (D): N 114.670 114.670 120.900 -6.230 RESID 91 (D): HA 4.530 4.530 4.924 -0.394 RESID 91 (D): C 174.350 174.350 176.039 -1.689 RESID 91 (D): CA 55.120 55.120 54.002 1.118 RESID 91 (D): CB 41.530 41.530 40.916 0.614 RESID 91 (D): H 7.700 7.700 8.423 -0.723 RESID 92 (A): N 111.350 111.350 123.480 -12.130 RESID 92 (A): HA 3.830 3.830 3.993 -0.163 RESID 92 (A): C 169.330 169.330 179.183 -9.853 RESID 92 (A): CA 57.220 57.220 55.610 1.610 RESID 92 (A): CB 20.700 20.700 18.665 2.035 RESID 92 (A): H 8.860 8.860 7.711 1.149 RESID 93 (E): N 117.860 117.860 117.186 0.674 RESID 93 (E): HA 3.860 3.860 3.954 -0.094 RESID 93 (E): C 177.970 177.970 178.849 -0.879 RESID 93 (E): CA 61.240 61.240 59.515 1.725 RESID 93 (E): CB 30.570 30.570 28.960 1.610 RESID 93 (E): H 8.520 8.520 8.751 -0.231 RESID 94 (K): N 119.790 119.790 120.127 -0.337 RESID 94 (K): HA 3.930 3.930 4.125 -0.195 RESID 94 (K): C 169.840 169.840 179.090 -9.250 RESID 94 (K): CA 60.600 60.600 59.125 1.475 RESID 94 (K): CB 33.550 33.550 32.223 1.327 RESID 94 (K): H 7.670 7.670 7.297 0.373 RESID 95 (V): N 118.850 118.850 120.292 -1.442 RESID 95 (V): HA 3.590 3.590 3.639 -0.049 RESID 95 (V): C 176.620 176.620 178.072 -1.452 RESID 95 (V): CA 67.220 67.220 66.899 0.321 RESID 95 (V): CB 32.880 32.880 31.640 1.240 RESID 95 (V): H 7.150 7.150 8.445 -1.295 RESID 96 (I): N 119.120 119.120 120.243 -1.123 RESID 96 (I): HA 3.380 3.380 3.523 -0.143 RESID 96 (I): C 177.750 177.750 177.993 -0.243 RESID 96 (I): CA 67.190 67.190 65.513 1.677 RESID 96 (I): CB 38.440 38.440 37.366 1.074 RESID 96 (I): H 8.380 8.380 8.091 0.289 RESID 97 (N): N 117.000 117.000 118.380 -1.380 RESID 97 (N): HA 4.420 4.420 4.425 -0.005 RESID 97 (N): C 178.380 178.380 177.658 0.722 RESID 97 (N): CA 57.430 57.430 56.210 1.220 RESID 97 (N): CB 39.030 39.030 37.866 1.164 RESID 97 (N): H 8.730 8.730 8.401 0.329 RESID 98 (A): N 123.790 123.790 122.728 1.062 RESID 98 (A): HA 4.100 4.100 4.071 0.029 RESID 98 (A): C 169.600 169.600 179.355 -9.755 RESID 98 (A): CA 55.890 55.890 55.016 0.874 RESID 98 (A): CB 18.850 18.850 18.188 0.662 RESID 98 (A): H 7.950 7.950 8.260 -0.310 RESID 99 (A): N 122.120 122.120 120.632 1.488 RESID 99 (A): HA 3.930 3.930 3.929 0.001 RESID 99 (A): C 178.700 178.700 179.622 -0.922 RESID 99 (A): CA 55.920 55.920 54.861 1.059 RESID 99 (A): CB 18.960 18.960 18.480 0.480 RESID 99 (A): H 7.930 7.930 7.600 0.330 RESID 100 (L): N 115.870 115.870 118.117 -2.247 RESID 100 (L): HA 3.900 3.900 3.983 -0.083 RESID 100 (L): C 169.150 169.150 178.890 -9.740 RESID 100 (L): CA 58.140 58.140 57.254 0.886 RESID 100 (L): CB 41.730 41.730 41.627 0.103 RESID 100 (L): H 8.220 8.220 7.555 0.665 RESID 101 (A): N 120.410 120.410 121.003 -0.593 RESID 101 (A): HA 4.100 4.100 4.272 -0.172 RESID 101 (A): C 169.730 169.730 179.756 -10.026 RESID 101 (A): CA 55.680 55.680 54.869 0.811 RESID 101 (A): CB 18.860 18.860 18.087 0.773 RESID 101 (A): H 7.970 7.970 8.195 -0.225 RESID 102 (L): N 115.090 115.090 117.974 -2.884 RESID 102 (L): HA 4.120 4.120 4.147 -0.027 RESID 102 (L): C 169.060 169.060 178.235 -9.175 RESID 102 (L): CA 57.870 57.870 57.444 0.426 RESID 102 (L): CB 43.730 43.730 42.155 1.575 RESID 102 (L): H 7.330 7.330 7.360 -0.030 RESID 103 (I): N 110.170 110.170 114.073 -3.903 RESID 103 (I): HA 4.430 4.430 4.204 0.226 RESID 103 (I): C 176.670 176.670 177.255 -0.585 RESID 103 (I): CA 62.520 62.520 62.826 -0.306 RESID 103 (I): CB 40.020 40.020 39.079 0.941 RESID 103 (I): H 7.140 7.140 7.470 -0.330 RESID 104 (D): N 122.560 122.560 120.072 2.488 RESID 104 (D): HA 4.650 4.650 4.667 -0.017 RESID 104 (D): C 176.670 176.670 175.471 1.199 RESID 104 (D): CA 56.220 56.220 54.021 2.199 RESID 104 (D): CB 42.080 42.080 42.669 -0.589 RESID 104 (D): H 8.000 8.000 8.224 -0.224 RESID 105 (E): N 120.750 120.750 117.082 3.668 RESID 105 (E): HA 4.300 4.300 3.995 0.305 RESID 105 (E): C 175.470 175.470 174.989 0.481 RESID 105 (E): CA 57.640 57.640 57.593 0.047 RESID 105 (E): CB 30.870 30.870 28.052 2.818 RESID 105 (E): H 8.030 8.030 7.655 0.375 N HA C CA CB H RESID 3 (R): -5.200 0.412 -0.145 -1.656 -2.160 -0.785 RESID 4 (K): -2.744 -0.032 -1.319 2.284 1.651 0.770 RESID 5 (I): -1.530 -0.355 0.965 1.030 0.751 -0.288 RESID 6 (I): -3.927 0.435 0.097 2.289 3.927 -0.348 RESID 7 (A): -7.551 0.470 -1.429 1.141 2.829 -0.333 RESID 8 (V): -4.444 0.485 0.160 -0.248 1.972 0.445 RESID 9 (T): -3.343 0.003 -0.763 -0.103 1.620 -0.187 RESID 10 (A): -6.381 -0.993 -1.059 4.510 -0.325 -1.053 RESID 11 (C): 4.640 0.454 1.976 -0.744 -0.538 -0.113 RESID 12 (A): -13.485 -0.435 -8.827 2.292 -0.262 1.592 RESID 13 (T): -4.618 -0.095 -1.343 0.408 1.153 0.147 RESID 14 (G): 0.563 ----- -1.917 2.515 ----- -0.386 RESID 15 (V): -9.075 0.447 -0.969 -0.925 1.717 -0.612 RESID 16 (A): 1.687 0.015 -8.813 1.502 1.568 -0.103 RESID 17 (H): ----- -0.022 -0.541 0.393 2.240 ----- RESID 18 (T): 1.650 -0.445 0.358 0.780 0.713 -0.513 RESID 19 (Y): -0.066 0.072 0.415 -0.585 0.699 -0.050 RESID 20 (M): 1.001 0.207 -8.529 1.010 1.799 0.436 RESID 21 (A): 0.521 -0.131 -0.627 1.521 1.445 0.127 RESID 22 (A): -0.708 -0.032 -10.796 1.707 1.449 -0.822 RESID 23 (Q): -2.184 -0.041 -0.186 0.650 0.851 -0.156 RESID 24 (A): -0.586 0.062 -7.956 1.004 1.115 -0.087 RESID 25 (L): -2.183 -0.231 -0.484 1.612 1.401 -0.367 RESID 26 (K): 0.138 -0.058 -9.159 1.786 1.161 -0.295 RESID 27 (K): 0.622 -0.041 -9.303 1.491 1.721 0.394 RESID 28 (G): 19.257 ----- -1.212 1.083 ----- 0.613 RESID 29 (A): -2.179 -0.235 -10.214 1.806 0.551 0.595 RESID 30 (K): -1.411 0.083 -8.405 1.569 0.781 -0.373 RESID 31 (K): 1.599 -0.065 -0.208 1.526 0.877 0.010 RESID 32 (M): -0.958 -0.306 -0.949 1.427 3.508 -0.351 RESID 33 (G): 15.750 ----- 1.100 1.885 ----- -0.231 RESID 34 (N): -1.799 -0.234 -1.325 0.608 0.617 -0.223 RESID 35 (L): -0.383 -0.087 -0.081 1.202 1.143 0.233 RESID 36 (I): -4.196 0.735 -2.039 0.147 2.932 -0.189 RESID 37 (K): -3.115 -0.052 -0.167 3.105 4.238 -1.675 RESID 38 (V): -1.186 -0.017 -1.478 0.835 2.956 0.113 RESID 39 (E): -13.380 0.506 0.389 1.059 1.391 0.007 RESID 40 (T): -6.665 0.716 0.809 -2.675 2.884 -0.105 RESID 41 (Q): -8.615 0.023 -1.632 1.050 0.366 -0.195 RESID 42 (G): -4.314 ----- 1.394 -1.461 ----- -0.285 RESID 43 (A): 1.491 -0.946 -7.396 5.586 1.360 0.879 RESID 44 (T): 10.669 0.547 0.774 -0.773 2.016 -0.383 RESID 45 (G): 3.137 ----- 0.089 2.171 ----- -0.320 RESID 46 (I): 1.686 0.533 0.432 1.866 2.014 -0.022 RESID 47 (E): -20.044 0.342 -2.142 -0.918 2.844 0.475 RESID 48 (N): 2.079 -0.314 -1.279 0.716 -0.334 0.658 RESID 49 (E): -2.955 -0.342 2.844 0.989 2.507 -0.439 RESID 50 (L): -18.468 0.054 0.224 1.645 1.179 1.139 RESID 51 (T): 1.620 0.021 -0.566 0.422 2.296 0.359 RESID 52 (E): -1.219 -0.095 0.104 1.122 2.027 -0.061 RESID 53 (K): -0.531 -0.021 -0.950 1.600 1.696 -0.491 RESID 54 (D): -1.569 -0.168 -9.699 0.963 2.561 -0.166 RESID 55 (V): -1.670 -0.315 -0.830 0.430 1.090 -0.184 RESID 56 (N): 1.671 -0.198 0.341 2.031 0.848 0.051 RESID 57 (I): -3.344 -0.109 0.522 -0.035 1.051 -0.182 RESID 58 (G): 17.355 ----- -0.647 1.990 ----- -0.522 RESID 59 (E): -2.964 -0.075 0.190 1.337 2.188 0.577 RESID 60 (V): 1.740 0.026 -3.943 -0.010 1.378 0.180 RESID 61 (V): 2.181 0.336 -0.500 0.211 1.847 -0.266 RESID 62 (I): -2.370 0.016 0.342 0.927 2.429 0.077 RESID 63 (F): -17.915 0.426 -0.736 -1.838 -0.204 0.356 RESID 64 (A): -16.369 0.180 -0.763 0.462 0.313 0.317 RESID 65 (V): -7.546 0.387 0.839 -0.746 3.038 0.376 RESID 66 (D): -1.885 0.064 0.300 0.254 0.979 -0.867 RESID 67 (T): -0.100 0.111 -0.747 -1.326 -0.335 -0.344 RESID 68 (K): 0.486 -0.187 0.994 1.105 1.167 -0.725 RESID 69 (V): 14.619 -1.512 0.282 4.434 -1.326 0.332 RESID 70 (R): -10.935 -0.141 -0.279 0.785 1.065 1.060 RESID 71 (N): 4.379 0.184 0.912 -0.024 -1.137 0.731 RESID 72 (K): -0.433 -0.344 0.358 1.826 1.262 0.170 RESID 73 (E): 5.666 0.128 -0.850 1.679 -0.996 2.305 RESID 74 (R): 1.308 -0.486 -0.223 1.984 2.173 -0.480 RESID 75 (F): -8.266 -0.471 -0.657 1.838 2.650 0.180 RESID 76 (D): -0.685 -0.115 -0.770 1.381 0.707 -0.493 RESID 77 (G): 2.953 ----- 0.823 1.693 ----- 0.241 RESID 78 (K): -2.446 0.039 0.888 -1.229 -3.335 0.104 RESID 79 (V): 1.972 -0.298 0.198 2.869 -0.055 0.259 RESID 80 (V): -3.216 0.377 0.459 -0.155 3.038 -0.570 RESID 81 (L): -20.401 -0.242 -0.758 0.914 1.732 -0.251 RESID 82 (E): -16.788 0.544 0.119 0.658 0.313 0.025 RESID 83 (V): -0.220 0.231 -1.135 0.620 0.554 0.407 RESID 84 (P): ----- 0.062 0.160 0.623 1.168 ----- RESID 85 (V): -0.361 -0.340 -2.651 1.600 0.992 -0.810 RESID 86 (S): 12.368 -0.234 1.377 -0.165 1.449 -0.532 RESID 87 (A): 0.863 -0.035 1.447 1.117 -0.192 -0.245 RESID 88 (P): ----- -0.397 -2.433 0.517 1.052 ----- RESID 89 (I): -3.110 -0.659 0.484 2.435 0.791 -1.006 RESID 90 (K): -0.668 -0.302 0.003 1.924 -0.104 -0.240 RESID 91 (D): -6.230 -0.394 -1.689 1.118 0.614 -0.723 RESID 92 (A): -12.130 -0.163 -9.853 1.610 2.035 1.149 RESID 93 (E): 0.674 -0.094 -0.879 1.725 1.610 -0.231 RESID 94 (K): -0.337 -0.195 -9.250 1.475 1.327 0.373 RESID 95 (V): -1.442 -0.049 -1.452 0.321 1.240 -1.295 RESID 96 (I): -1.123 -0.143 -0.243 1.677 1.074 0.289 RESID 97 (N): -1.380 -0.005 0.722 1.220 1.164 0.329 RESID 98 (A): 1.062 0.029 -9.755 0.874 0.662 -0.310 RESID 99 (A): 1.488 0.001 -0.922 1.059 0.480 0.330 RESID 100 (L): -2.247 -0.083 -9.740 0.886 0.103 0.665 RESID 101 (A): -0.593 -0.172 -10.026 0.811 0.773 -0.225 RESID 102 (L): -2.884 -0.027 -9.175 0.426 1.575 -0.030 RESID 103 (I): -3.903 0.226 -0.585 -0.306 0.941 -0.330 RESID 104 (D): 2.488 -0.017 1.199 2.199 -0.589 -0.224 RESID 105 (E): 3.668 0.305 0.481 0.047 2.818 0.375 DATA CS_STAT_INFO N RMS: 7.006 ppm Count: 101 Average Difference: 1.698 +/- 6.831 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 111 Average Difference: 0.032 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 3.879 ppm Count: 104 Average Difference: 1.729 +/- 3.490 ppm DATA CS_STAT_INFO CA RMS: 1.592 ppm Count: 104 Average Difference: -0.992 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 97 Average Difference: -1.196 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 101 Average Difference: 0.026 +/- 0.575 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 117.906 3.044 RESID 2 (K): HA 4.330 4.330 3.946 0.384 RESID 2 (K): C 176.040 176.040 175.703 0.337 RESID 2 (K): CA 57.850 57.850 57.117 0.733 RESID 2 (K): CB 33.480 33.480 30.483 2.997 RESID 2 (K): H 8.220 8.220 8.739 -0.519 RESID 3 (R): N 120.340 120.340 120.223 0.117 RESID 3 (R): HA 4.660 4.660 4.156 0.504 RESID 3 (R): C 175.960 175.960 175.632 0.328 RESID 3 (R): CA 53.810 53.810 56.158 -2.348 RESID 3 (R): CB 29.710 29.710 31.140 -1.430 RESID 3 (R): H 8.220 8.220 8.140 0.080 RESID 4 (K): N 121.540 121.540 126.249 -4.709 RESID 4 (K): HA 4.770 4.770 4.798 -0.028 RESID 4 (K): C 174.820 174.820 175.986 -1.166 RESID 4 (K): CA 57.230 57.230 55.996 1.234 RESID 4 (K): CB 33.800 33.800 31.930 1.870 RESID 4 (K): H 8.880 8.880 8.566 0.314 RESID 5 (I): N 125.030 125.030 126.067 -1.037 RESID 5 (I): HA 4.530 4.530 4.759 -0.229 RESID 5 (I): C 175.420 175.420 174.023 1.397 RESID 5 (I): CA 61.120 61.120 60.314 0.806 RESID 5 (I): CB 41.880 41.880 42.160 -0.280 RESID 5 (I): H 8.760 8.760 9.197 -0.437 RESID 6 (I): N 119.270 119.270 121.815 -2.545 RESID 6 (I): HA 5.440 5.440 5.103 0.337 RESID 6 (I): C 173.880 173.880 173.527 0.353 RESID 6 (I): CA 60.480 60.480 57.969 2.510 RESID 6 (I): CB 42.120 42.120 40.166 1.954 RESID 6 (I): H 8.110 8.110 8.287 -0.177 RESID 7 (A): N 122.330 122.330 128.252 -5.922 RESID 7 (A): HA 5.780 5.780 4.929 0.851 RESID 7 (A): C 173.950 173.950 175.325 -1.375 RESID 7 (A): CA 51.280 51.280 50.301 0.979 RESID 7 (A): CB 25.930 25.930 22.563 3.367 RESID 7 (A): H 8.790 8.790 8.735 0.055 RESID 8 (V): N 119.860 119.860 125.136 -5.276 RESID 8 (V): HA 5.190 5.190 4.603 0.587 RESID 8 (V): C 175.590 175.590 175.461 0.129 RESID 8 (V): CA 61.340 61.340 60.621 0.719 RESID 8 (V): CB 36.650 36.650 32.859 3.791 RESID 8 (V): H 8.950 8.950 8.824 0.126 RESID 9 (T): N 116.320 116.320 119.282 -2.962 RESID 9 (T): HA 5.500 5.500 5.231 0.269 RESID 9 (T): C 172.920 172.920 173.311 -0.391 RESID 9 (T): CA 59.470 59.470 59.836 -0.365 RESID 9 (T): CB 71.510 71.510 69.572 1.938 RESID 9 (T): H 8.860 8.860 9.307 -0.447 RESID 10 (A): N 121.780 121.780 129.337 -7.557 RESID 10 (A): HA 4.800 4.800 5.690 -0.890 RESID 10 (A): C 174.680 174.680 175.240 -0.560 RESID 10 (A): CA 54.300 54.300 50.786 3.514 RESID 10 (A): CB 22.940 22.940 22.895 0.045 RESID 10 (A): H 7.710 7.710 9.388 -1.678 RESID 11 (C): N 121.780 121.780 121.589 0.191 RESID 11 (C): HA 5.160 5.160 4.721 0.440 RESID 11 (C): C 174.700 174.700 173.967 0.733 RESID 11 (C): CA 57.150 57.150 58.477 -1.327 RESID 11 (C): CB 30.830 30.830 31.395 -0.565 RESID 11 (C): H 8.140 8.140 8.368 -0.228 RESID 12 (A): N 113.900 113.900 128.978 -15.078 RESID 12 (A): HA 4.220 4.220 4.341 -0.121 RESID 12 (A): C 168.950 168.950 176.894 -7.944 RESID 12 (A): CA 55.270 55.270 53.963 1.307 RESID 12 (A): CB 20.320 20.320 19.605 0.715 RESID 12 (A): H 10.630 10.630 8.702 1.928 RESID 13 (T): N 109.490 109.490 111.083 -1.593 RESID 13 (T): HA 4.390 4.390 4.398 -0.008 RESID 13 (T): C 174.870 174.870 174.852 0.018 RESID 13 (T): CA 62.910 62.910 61.158 1.752 RESID 13 (T): CB 70.640 70.640 69.294 1.346 RESID 13 (T): H 8.180 8.180 7.544 0.636 RESID 14 (G): N 111.450 111.450 114.811 -3.361 RESID 14 (G): C 173.680 173.680 174.660 -0.980 RESID 14 (G): CA 47.050 47.050 44.753 2.297 RESID 14 (G): H 7.880 7.880 8.822 -0.942 RESID 15 (V): N 119.530 119.530 122.936 -3.406 RESID 15 (V): HA 4.110 4.110 3.566 0.544 RESID 15 (V): C 176.860 176.860 177.548 -0.688 RESID 15 (V): CA 64.740 64.740 64.986 -0.246 RESID 15 (V): CB 33.690 33.690 31.775 1.915 RESID 15 (V): H 8.250 8.250 8.382 -0.132 RESID 16 (A): N 123.230 123.230 120.974 2.256 RESID 16 (A): HA 4.230 4.230 4.265 -0.035 RESID 16 (A): C 170.610 170.610 179.585 -8.975 RESID 16 (A): CA 56.280 56.280 54.973 1.307 RESID 16 (A): CB 19.320 19.320 17.910 1.410 RESID 16 (A): H 8.430 8.430 8.580 -0.150 RESID 17 (H): HA 4.380 4.380 4.352 0.028 RESID 17 (H): C 177.260 177.260 177.703 -0.443 RESID 17 (H): CA 60.060 60.060 58.295 1.765 RESID 17 (H): CB 31.990 31.990 30.075 1.915 RESID 18 (T): N 115.830 115.830 117.779 -1.949 RESID 18 (T): HA 3.540 3.540 4.019 -0.479 RESID 18 (T): C 176.690 176.690 176.099 0.591 RESID 18 (T): CA 67.700 67.700 67.501 0.199 RESID 18 (T): CB 69.550 69.550 68.680 0.870 RESID 18 (T): H 7.590 7.590 8.108 -0.518 RESID 19 (Y): N 121.050 121.050 122.814 -1.764 RESID 19 (Y): HA 4.340 4.340 4.365 -0.025 RESID 19 (Y): C 178.420 178.420 176.991 1.429 RESID 19 (Y): CA 61.220 61.220 61.091 0.129 RESID 19 (Y): CB 38.400 38.400 38.481 -0.081 RESID 19 (Y): H 7.710 7.710 8.495 -0.785 RESID 20 (M): N 120.220 120.220 119.817 0.403 RESID 20 (M): HA 4.160 4.160 3.869 0.291 RESID 20 (M): C 169.550 169.550 177.834 -8.284 RESID 20 (M): CA 60.050 60.050 59.061 0.989 RESID 20 (M): CB 34.410 34.410 32.485 1.925 RESID 20 (M): H 8.470 8.470 8.027 0.443 RESID 21 (A): N 122.280 122.280 120.533 1.747 RESID 21 (A): HA 3.870 3.870 3.927 -0.057 RESID 21 (A): C 178.630 178.630 179.087 -0.457 RESID 21 (A): CA 56.760 56.760 55.033 1.727 RESID 21 (A): CB 19.690 19.690 18.048 1.642 RESID 21 (A): H 8.490 8.490 8.069 0.421 RESID 22 (A): N 120.240 120.240 121.700 -1.460 RESID 22 (A): HA 3.900 3.900 3.830 0.070 RESID 22 (A): C 169.200 169.200 179.332 -10.132 RESID 22 (A): CA 56.880 56.880 55.154 1.726 RESID 22 (A): CB 19.560 19.560 18.460 1.100 RESID 22 (A): H 7.660 7.660 7.537 0.123 RESID 23 (Q): N 116.680 116.680 117.615 -0.935 RESID 23 (Q): HA 3.940 3.940 3.909 0.031 RESID 23 (Q): C 178.500 178.500 178.194 0.306 RESID 23 (Q): CA 59.550 59.550 58.072 1.478 RESID 23 (Q): CB 29.660 29.660 28.293 1.367 RESID 23 (Q): H 8.430 8.430 8.260 0.170 RESID 24 (A): N 121.760 121.760 123.650 -1.890 RESID 24 (A): HA 4.140 4.140 3.982 0.158 RESID 24 (A): C 171.490 171.490 179.343 -7.853 RESID 24 (A): CA 56.060 56.060 55.083 0.977 RESID 24 (A): CB 19.760 19.760 18.547 1.213 RESID 24 (A): H 8.130 8.130 8.289 -0.159 RESID 25 (L): N 118.730 118.730 119.335 -0.605 RESID 25 (L): HA 3.850 3.850 3.814 0.036 RESID 25 (L): C 177.990 177.990 178.954 -0.964 RESID 25 (L): CA 59.280 59.280 57.923 1.357 RESID 25 (L): CB 43.190 43.190 41.518 1.672 RESID 25 (L): H 8.030 8.030 8.319 -0.289 RESID 26 (K): N 118.850 118.850 119.050 -0.200 RESID 26 (K): HA 3.840 3.840 3.860 -0.020 RESID 26 (K): C 169.460 169.460 178.572 -9.112 RESID 26 (K): CA 61.420 61.420 59.577 1.843 RESID 26 (K): CB 33.440 33.440 32.200 1.240 RESID 26 (K): H 8.000 8.000 8.151 -0.151 RESID 27 (K): N 120.350 120.350 118.554 1.796 RESID 27 (K): HA 3.990 3.990 4.034 -0.044 RESID 27 (K): C 169.670 169.670 178.865 -9.195 RESID 27 (K): CA 60.700 60.700 59.258 1.442 RESID 27 (K): CB 33.620 33.620 32.350 1.270 RESID 27 (K): H 8.350 8.350 7.726 0.624 RESID 28 (G): N 125.170 125.170 106.627 18.543 RESID 28 (G): C 174.520 174.520 175.853 -1.333 RESID 28 (G): CA 47.870 47.870 47.129 0.741 RESID 28 (G): H 8.410 8.410 8.389 0.021 RESID 29 (A): N 122.370 122.370 123.796 -1.426 RESID 29 (A): HA 3.820 3.820 3.985 -0.165 RESID 29 (A): C 169.050 169.050 178.804 -9.754 RESID 29 (A): CA 56.840 56.840 54.519 2.321 RESID 29 (A): CB 18.800 18.800 18.277 0.522 RESID 29 (A): H 8.280 8.280 8.117 0.163 RESID 30 (K): N 117.490 117.490 118.554 -1.064 RESID 30 (K): HA 4.130 4.130 4.008 0.122 RESID 30 (K): C 170.330 170.330 178.678 -8.348 RESID 30 (K): CA 60.420 60.420 58.830 1.590 RESID 30 (K): CB 33.230 33.230 32.451 0.779 RESID 30 (K): H 7.720 7.720 7.580 0.140 RESID 31 (K): N 121.050 121.050 119.974 1.076 RESID 31 (K): HA 4.020 4.020 4.072 -0.052 RESID 31 (K): C 178.160 178.160 178.703 -0.543 RESID 31 (K): CA 60.360 60.360 58.583 1.777 RESID 31 (K): CB 33.380 33.380 32.129 1.251 RESID 31 (K): H 7.930 7.930 7.881 0.049 RESID 32 (M): N 114.620 114.620 114.630 -0.010 RESID 32 (M): HA 4.240 4.240 4.351 -0.111 RESID 32 (M): C 175.810 175.810 176.653 -0.843 RESID 32 (M): CA 57.400 57.400 56.573 0.827 RESID 32 (M): CB 37.710 37.710 33.651 4.059 RESID 32 (M): H 7.420 7.420 7.631 -0.211 RESID 33 (G): N 124.900 124.900 107.165 17.735 RESID 33 (G): C 174.340 174.340 172.943 1.397 RESID 33 (G): CA 46.830 46.830 44.985 1.845 RESID 33 (G): H 7.860 7.860 7.853 0.007 RESID 34 (N): N 116.070 116.070 117.871 -1.801 RESID 34 (N): HA 5.210 5.210 5.485 -0.275 RESID 34 (N): C 173.080 173.080 174.293 -1.213 RESID 34 (N): CA 52.770 52.770 51.843 0.927 RESID 34 (N): CB 42.880 42.880 42.304 0.576 RESID 34 (N): H 8.160 8.160 7.967 0.193 RESID 35 (L): N 121.450 121.450 122.373 -0.923 RESID 35 (L): HA 4.620 4.620 4.646 -0.026 RESID 35 (L): C 174.930 174.930 175.064 -0.134 RESID 35 (L): CA 55.150 55.150 54.051 1.099 RESID 35 (L): CB 44.760 44.760 43.369 1.391 RESID 35 (L): H 8.770 8.770 8.649 0.121 RESID 36 (I): N 119.690 119.690 124.314 -4.624 RESID 36 (I): HA 5.660 5.660 5.226 0.434 RESID 36 (I): C 172.620 172.620 174.930 -2.310 RESID 36 (I): CA 59.410 59.410 59.191 0.219 RESID 36 (I): CB 44.340 44.340 41.074 3.266 RESID 36 (I): H 8.390 8.390 8.584 -0.194 RESID 37 (K): N 126.230 126.230 129.617 -3.387 RESID 37 (K): HA 4.590 4.590 4.678 -0.088 RESID 37 (K): C 174.340 174.340 174.885 -0.545 RESID 37 (K): CA 57.050 57.050 54.846 2.204 RESID 37 (K): CB 36.860 36.860 33.750 3.110 RESID 37 (K): H 7.210 7.210 8.840 -1.630 RESID 38 (V): N 124.270 124.270 126.150 -1.880 RESID 38 (V): HA 4.920 4.920 4.714 0.206 RESID 38 (V): C 174.660 174.660 175.590 -0.930 RESID 38 (V): CA 61.420 61.420 61.161 0.259 RESID 38 (V): CB 35.020 35.020 32.741 2.279 RESID 38 (V): H 8.760 8.760 8.671 0.089 RESID 39 (E): N 114.800 114.800 128.478 -13.678 RESID 39 (E): HA 5.020 5.020 4.848 0.172 RESID 39 (E): C 175.680 175.680 175.616 0.064 RESID 39 (E): CA 55.680 55.680 54.720 0.960 RESID 39 (E): CB 33.940 33.940 32.877 1.063 RESID 39 (E): H 9.210 9.210 9.202 0.008 RESID 40 (T): N 115.120 115.120 123.247 -8.127 RESID 40 (T): HA 5.180 5.180 4.989 0.191 RESID 40 (T): C 174.200 174.200 173.167 1.033 RESID 40 (T): CA 59.710 59.710 62.068 -2.358 RESID 40 (T): CB 71.270 71.270 68.924 2.346 RESID 40 (T): H 8.500 8.500 8.777 -0.277 RESID 41 (Q): N 119.850 119.850 128.957 -9.107 RESID 41 (Q): HA 4.990 4.990 4.958 0.032 RESID 41 (Q): C 175.110 175.110 175.173 -0.063 RESID 41 (Q): CA 54.980 54.980 54.404 0.576 RESID 41 (Q): CB 29.780 29.780 31.159 -1.379 RESID 41 (Q): H 8.470 8.470 8.954 -0.484 RESID 42 (G): N 109.530 109.530 114.092 -4.562 RESID 42 (G): C 174.750 174.750 173.410 1.340 RESID 42 (G): CA 45.630 45.630 44.821 0.810 RESID 42 (G): H 7.890 7.890 8.826 -0.936 RESID 43 (A): N 123.850 123.850 125.091 -1.241 RESID 43 (A): HA 4.170 4.170 4.646 -0.476 RESID 43 (A): C 169.490 169.490 177.145 -7.655 RESID 43 (A): CA 56.170 56.170 51.866 4.304 RESID 43 (A): CB 19.910 19.910 17.598 2.312 RESID 43 (A): H 8.730 8.730 8.127 0.603 RESID 44 (T): N 122.380 122.380 111.450 10.930 RESID 44 (T): HA 4.390 4.390 4.056 0.334 RESID 44 (T): C 174.260 174.260 173.923 0.337 RESID 44 (T): CA 62.190 62.190 62.979 -0.789 RESID 44 (T): CB 70.080 70.080 67.481 2.599 RESID 44 (T): H 7.950 7.950 8.080 -0.130 RESID 45 (G): N 109.360 109.360 108.077 1.283 RESID 45 (G): C 172.380 172.380 172.162 0.218 RESID 45 (G): CA 45.510 45.510 44.143 1.367 RESID 45 (G): H 7.560 7.560 7.719 -0.159 RESID 46 (I): N 122.050 122.050 120.852 1.198 RESID 46 (I): HA 4.780 4.780 4.857 -0.077 RESID 46 (I): C 176.010 176.010 176.001 0.009 RESID 46 (I): CA 61.950 61.950 58.371 3.579 RESID 46 (I): CB 40.810 40.810 38.423 2.386 RESID 46 (I): H 8.480 8.480 8.477 0.003 RESID 47 (E): N 109.160 109.160 128.063 -18.903 RESID 47 (E): HA 4.660 4.660 4.229 0.431 RESID 47 (E): C 174.750 174.750 176.442 -1.692 RESID 47 (E): CA 55.940 55.940 58.154 -2.214 RESID 47 (E): CB 33.640 33.640 30.934 2.706 RESID 47 (E): H 9.000 9.000 9.189 -0.189 RESID 48 (N): N 120.510 120.510 118.526 1.984 RESID 48 (N): HA 4.230 4.230 4.936 -0.706 RESID 48 (N): C 173.090 173.090 173.403 -0.313 RESID 48 (N): CA 54.770 54.770 52.457 2.313 RESID 48 (N): CB 38.800 38.800 39.467 -0.667 RESID 48 (N): H 8.930 8.930 7.825 1.105 RESID 49 (E): N 114.160 114.160 120.962 -6.802 RESID 49 (E): HA 3.890 3.890 4.591 -0.701 RESID 49 (E): C 177.780 177.780 176.218 1.562 RESID 49 (E): CA 57.870 57.870 56.028 1.842 RESID 49 (E): CB 31.900 31.900 29.823 2.078 RESID 49 (E): H 7.690 7.690 8.318 -0.628 RESID 50 (L): N 109.440 109.440 127.467 -18.027 RESID 50 (L): HA 4.680 4.680 4.347 0.333 RESID 50 (L): C 177.490 177.490 177.272 0.218 RESID 50 (L): CA 55.520 55.520 55.075 0.445 RESID 50 (L): CB 43.440 43.440 42.629 0.811 RESID 50 (L): H 9.560 9.560 9.314 0.246 RESID 51 (T): N 117.490 117.490 112.651 4.839 RESID 51 (T): HA 4.420 4.420 4.582 -0.162 RESID 51 (T): C 175.010 175.010 175.209 -0.199 RESID 51 (T): CA 61.230 61.230 59.630 1.600 RESID 51 (T): CB 72.860 72.860 70.779 2.081 RESID 51 (T): H 9.380 9.380 9.285 0.095 RESID 52 (E): N 120.490 120.490 121.613 -1.123 RESID 52 (E): HA 3.860 3.860 4.031 -0.171 RESID 52 (E): C 178.660 178.660 178.496 0.164 RESID 52 (E): CA 61.130 61.130 60.675 0.455 RESID 52 (E): CB 30.280 30.280 29.132 1.148 RESID 52 (E): H 8.910 8.910 8.778 0.132 RESID 53 (K): N 118.660 118.660 115.852 2.808 RESID 53 (K): HA 4.020 4.020 4.027 -0.007 RESID 53 (K): C 178.190 178.190 178.618 -0.428 RESID 53 (K): CA 60.390 60.390 59.072 1.318 RESID 53 (K): CB 33.210 33.210 31.825 1.385 RESID 53 (K): H 7.890 7.890 8.347 -0.457 RESID 54 (D): N 118.400 118.400 120.745 -2.345 RESID 54 (D): HA 4.200 4.200 4.467 -0.267 RESID 54 (D): C 169.070 169.070 178.573 -9.503 RESID 54 (D): CA 58.300 58.300 56.961 1.339 RESID 54 (D): CB 43.110 43.110 40.592 2.518 RESID 54 (D): H 7.440 7.440 7.653 -0.213 RESID 55 (V): N 118.420 118.420 119.998 -1.578 RESID 55 (V): HA 3.520 3.520 3.778 -0.258 RESID 55 (V): C 176.980 176.980 177.174 -0.194 RESID 55 (V): CA 66.950 66.950 66.664 0.286 RESID 55 (V): CB 32.360 32.360 31.813 0.547 RESID 55 (V): H 8.150 8.150 7.888 0.262 RESID 56 (N): N 117.100 117.100 115.029 2.071 RESID 56 (N): HA 4.410 4.410 4.584 -0.174 RESID 56 (N): C 177.330 177.330 176.365 0.965 RESID 56 (N): CA 57.170 57.170 54.711 2.459 RESID 56 (N): CB 39.930 39.930 38.734 1.196 RESID 56 (N): H 8.000 8.000 8.005 -0.005 RESID 57 (I): N 115.580 115.580 117.821 -2.241 RESID 57 (I): HA 3.950 3.950 4.061 -0.111 RESID 57 (I): C 176.980 176.980 176.651 0.329 RESID 57 (I): CA 63.240 63.240 62.302 0.938 RESID 57 (I): CB 39.890 39.890 38.700 1.190 RESID 57 (I): H 7.600 7.600 7.078 0.522 RESID 58 (G): N 124.080 124.080 107.579 16.501 RESID 58 (G): C 173.190 173.190 174.688 -1.498 RESID 58 (G): CA 47.110 47.110 45.146 1.964 RESID 58 (G): H 7.630 7.630 8.029 -0.399 RESID 59 (E): N 123.240 123.240 125.224 -1.984 RESID 59 (E): HA 4.240 4.240 4.286 -0.046 RESID 59 (E): C 176.750 176.750 176.698 0.052 RESID 59 (E): CA 59.830 59.830 58.902 0.928 RESID 59 (E): CB 33.100 33.100 30.277 2.823 RESID 59 (E): H 9.350 9.350 8.830 0.520 RESID 60 (V): N 114.370 114.370 112.132 2.238 RESID 60 (V): HA 4.410 4.410 4.918 -0.508 RESID 60 (V): C 170.270 170.270 174.378 -4.108 RESID 60 (V): CA 60.710 60.710 59.461 1.249 RESID 60 (V): CB 35.150 35.150 34.405 0.745 RESID 60 (V): H 7.640 7.640 7.315 0.325 RESID 61 (V): N 125.780 125.780 122.241 3.539 RESID 61 (V): HA 4.970 4.970 5.004 -0.034 RESID 61 (V): C 174.450 174.450 175.068 -0.618 RESID 61 (V): CA 60.260 60.260 59.548 0.711 RESID 61 (V): CB 34.710 34.710 32.734 1.976 RESID 61 (V): H 8.290 8.290 8.823 -0.533 RESID 62 (I): N 124.740 124.740 128.336 -3.596 RESID 62 (I): HA 4.820 4.820 4.553 0.267 RESID 62 (I): C 175.020 175.020 174.338 0.682 RESID 62 (I): CA 60.490 60.490 59.812 0.678 RESID 62 (I): CB 42.560 42.560 39.457 3.103 RESID 62 (I): H 8.580 8.580 8.297 0.283 RESID 63 (F): N 109.510 109.510 126.936 -17.426 RESID 63 (F): HA 5.490 5.490 5.173 0.317 RESID 63 (F): C 173.600 173.600 174.377 -0.777 RESID 63 (F): CA 53.020 53.020 56.057 -3.037 RESID 63 (F): CB 40.150 40.150 41.532 -1.382 RESID 63 (F): H 9.320 9.320 9.168 0.152 RESID 64 (A): N 112.790 112.790 128.538 -15.748 RESID 64 (A): HA 5.430 5.430 5.527 -0.097 RESID 64 (A): C 175.040 175.040 175.657 -0.617 RESID 64 (A): CA 50.740 50.740 50.109 0.631 RESID 64 (A): CB 19.690 19.690 19.913 -0.223 RESID 64 (A): H 8.840 8.840 9.155 -0.315 RESID 65 (V): N 110.260 110.260 119.923 -9.663 RESID 65 (V): HA 5.690 5.690 5.451 0.239 RESID 65 (V): C 175.380 175.380 174.646 0.734 RESID 65 (V): CA 59.060 59.060 60.144 -1.084 RESID 65 (V): CB 38.800 38.800 35.302 3.498 RESID 65 (V): H 8.080 8.080 7.599 0.481 RESID 66 (D): N 119.250 119.250 125.528 -6.278 RESID 66 (D): HA 4.870 4.870 4.835 0.035 RESID 66 (D): C 175.600 175.600 176.168 -0.568 RESID 66 (D): CA 53.780 53.780 55.063 -1.283 RESID 66 (D): CB 42.910 42.910 42.589 0.321 RESID 66 (D): H 7.760 7.760 9.139 -1.379 RESID 67 (T): N 112.330 112.330 113.520 -1.190 RESID 67 (T): HA 4.510 4.510 4.509 0.001 RESID 67 (T): C 172.370 172.370 173.037 -0.667 RESID 67 (T): CA 59.650 59.650 60.699 -1.049 RESID 67 (T): CB 70.230 70.230 70.451 -0.221 RESID 67 (T): H 7.070 7.070 7.596 -0.526 RESID 68 (K): N 121.380 121.380 121.653 -0.273 RESID 68 (K): HA 4.080 4.080 4.397 -0.317 RESID 68 (K): C 176.250 176.250 175.935 0.315 RESID 68 (K): CA 57.470 57.470 55.586 1.884 RESID 68 (K): CB 34.020 34.020 33.133 0.887 RESID 68 (K): H 7.540 7.540 8.295 -0.755 RESID 69 (V): N 125.310 125.310 117.734 7.576 RESID 69 (V): HA 3.320 3.320 4.891 -1.571 RESID 69 (V): C 175.890 175.890 176.939 -1.049 RESID 69 (V): CA 64.110 64.110 60.056 4.054 RESID 69 (V): CB 33.810 33.810 35.072 -1.262 RESID 69 (V): H 8.320 8.320 8.067 0.253 RESID 70 (R): N 111.240 111.240 124.185 -12.945 RESID 70 (R): HA 4.160 4.160 4.195 -0.035 RESID 70 (R): C 177.030 177.030 177.712 -0.682 RESID 70 (R): CA 57.630 57.630 58.774 -1.144 RESID 70 (R): CB 31.440 31.440 30.178 1.262 RESID 70 (R): H 9.580 9.580 8.759 0.821 RESID 71 (N): N 120.660 120.660 117.967 2.693 RESID 71 (N): HA 4.670 4.670 4.659 0.011 RESID 71 (N): C 177.530 177.530 176.106 1.424 RESID 71 (N): CA 54.770 54.770 54.297 0.473 RESID 71 (N): CB 37.130 37.130 38.142 -1.012 RESID 71 (N): H 9.170 9.170 8.646 0.524 RESID 72 (K): N 120.730 120.730 120.789 -0.059 RESID 72 (K): HA 4.010 4.010 4.548 -0.538 RESID 72 (K): C 177.790 177.790 177.915 -0.125 RESID 72 (K): CA 59.910 59.910 59.117 0.793 RESID 72 (K): CB 33.260 33.260 32.469 0.791 RESID 72 (K): H 8.400 8.400 7.892 0.508 RESID 73 (E): N 122.670 122.670 118.824 3.846 RESID 73 (E): HA 4.160 4.160 3.952 0.208 RESID 73 (E): C 177.620 177.620 178.343 -0.723 RESID 73 (E): CA 60.380 60.380 59.270 1.110 RESID 73 (E): CB 28.660 28.660 29.422 -0.762 RESID 73 (E): H 9.960 9.960 7.714 2.246 RESID 74 (R): N 117.370 117.370 116.666 0.704 RESID 74 (R): HA 3.770 3.770 4.155 -0.385 RESID 74 (R): C 177.380 177.380 178.720 -1.340 RESID 74 (R): CA 59.010 59.010 58.163 0.847 RESID 74 (R): CB 32.720 32.720 29.878 2.842 RESID 74 (R): H 6.830 6.830 7.293 -0.463 RESID 75 (F): N 112.920 112.920 119.333 -6.413 RESID 75 (F): HA 4.280 4.280 4.475 -0.195 RESID 75 (F): C 174.870 174.870 177.378 -2.508 RESID 75 (F): CA 57.370 57.370 58.680 -1.310 RESID 75 (F): CB 39.380 39.380 37.842 1.538 RESID 75 (F): H 7.670 7.670 7.255 0.415 RESID 76 (D): N 121.780 121.780 121.557 0.223 RESID 76 (D): HA 4.380 4.380 4.490 -0.110 RESID 76 (D): C 177.380 177.380 177.769 -0.389 RESID 76 (D): CA 57.700 57.700 56.591 1.109 RESID 76 (D): CB 41.270 41.270 40.941 0.329 RESID 76 (D): H 7.210 7.210 7.887 -0.677 RESID 77 (G): N 111.910 111.910 106.939 4.971 RESID 77 (G): C 174.310 174.310 173.624 0.686 RESID 77 (G): CA 46.290 46.290 45.035 1.255 RESID 77 (G): H 8.920 8.920 7.848 1.072 RESID 78 (K): N 117.910 117.910 119.285 -1.375 RESID 78 (K): HA 4.540 4.540 4.787 -0.247 RESID 78 (K): C 175.910 175.910 175.320 0.590 RESID 78 (K): CA 53.410 53.410 54.657 -1.247 RESID 78 (K): CB 32.780 32.780 36.300 -3.520 RESID 78 (K): H 7.700 7.700 7.546 0.154 RESID 79 (V): N 124.500 124.500 122.229 2.271 RESID 79 (V): HA 3.850 3.850 4.315 -0.465 RESID 79 (V): C 174.140 174.140 174.784 -0.644 RESID 79 (V): CA 64.810 64.810 61.568 3.242 RESID 79 (V): CB 32.390 32.390 30.875 1.514 RESID 79 (V): H 8.890 8.890 8.747 0.143 RESID 80 (V): N 125.810 125.810 123.779 2.031 RESID 80 (V): HA 4.690 4.690 5.269 -0.579 RESID 80 (V): C 175.270 175.270 174.497 0.773 RESID 80 (V): CA 60.670 60.670 59.183 1.487 RESID 80 (V): CB 35.970 35.970 35.613 0.357 RESID 80 (V): H 7.860 7.860 8.277 -0.417 RESID 81 (L): N 110.550 110.550 124.468 -13.918 RESID 81 (L): HA 4.490 4.490 4.799 -0.309 RESID 81 (L): C 173.930 173.930 174.844 -0.914 RESID 81 (L): CA 54.410 54.410 54.731 -0.321 RESID 81 (L): CB 45.100 45.100 44.225 0.875 RESID 81 (L): H 8.790 8.790 9.073 -0.283 RESID 82 (E): N 111.070 111.070 128.360 -17.290 RESID 82 (E): HA 5.460 5.460 5.264 0.196 RESID 82 (E): C 175.440 175.440 175.344 0.096 RESID 82 (E): CA 56.010 56.010 55.274 0.736 RESID 82 (E): CB 32.100 32.100 31.235 0.865 RESID 82 (E): H 8.750 8.750 8.735 0.015 RESID 83 (V): N 119.980 119.980 120.467 -0.487 RESID 83 (V): HA 4.950 4.950 4.810 0.140 RESID 83 (V): C 172.120 172.120 173.470 -1.350 RESID 83 (V): CA 58.760 58.760 58.228 0.532 RESID 83 (V): CB 34.570 34.570 33.980 0.590 RESID 83 (V): H 9.390 9.390 9.056 0.334 RESID 84 (P): HA 4.740 4.740 4.510 0.230 RESID 84 (P): C 178.300 178.300 178.144 0.156 RESID 84 (P): CA 63.330 63.330 62.699 0.631 RESID 84 (P): CB 33.430 33.430 32.270 1.160 RESID 85 (V): N 122.390 122.390 122.539 -0.149 RESID 85 (V): HA 3.320 3.320 3.750 -0.430 RESID 85 (V): C 174.190 174.190 176.936 -2.746 RESID 85 (V): CA 66.540 66.540 64.913 1.627 RESID 85 (V): CB 32.970 32.970 32.141 0.830 RESID 85 (V): H 7.240 7.240 8.588 -1.348 RESID 86 (S): N 125.590 125.590 112.882 12.708 RESID 86 (S): HA 4.020 4.020 4.218 -0.198 RESID 86 (S): C 176.940 176.940 175.979 0.961 RESID 86 (S): CA 60.200 60.200 59.908 0.292 RESID 86 (S): CB 64.060 64.060 63.104 0.956 RESID 86 (S): H 7.600 7.600 8.129 -0.529 RESID 87 (A): N 125.200 125.200 124.491 0.709 RESID 87 (A): HA 4.280 4.280 4.243 0.037 RESID 87 (A): C 177.370 177.370 175.970 1.400 RESID 87 (A): CA 57.600 57.600 56.287 1.313 RESID 87 (A): CB 16.620 16.620 16.722 -0.102 RESID 87 (A): H 7.870 7.870 7.671 0.199 RESID 88 (P): HA 4.000 4.000 4.320 -0.320 RESID 88 (P): C 175.090 175.090 176.600 -1.510 RESID 88 (P): CA 65.410 65.410 64.471 0.939 RESID 88 (P): CB 32.130 32.130 31.115 1.015 RESID 89 (I): N 114.700 114.700 115.728 -1.028 RESID 89 (I): HA 3.310 3.310 3.875 -0.565 RESID 89 (I): C 177.850 177.850 177.432 0.418 RESID 89 (I): CA 66.320 66.320 63.824 2.497 RESID 89 (I): CB 38.790 38.790 38.276 0.514 RESID 89 (I): H 6.300 6.300 7.295 -0.995 RESID 90 (K): N 118.530 118.530 117.319 1.211 RESID 90 (K): HA 4.060 4.060 4.317 -0.257 RESID 90 (K): C 177.390 177.390 177.507 -0.117 RESID 90 (K): CA 59.710 59.710 57.354 2.356 RESID 90 (K): CB 33.940 33.940 33.476 0.464 RESID 90 (K): H 7.440 7.440 7.522 -0.082 RESID 91 (D): N 114.670 114.670 121.649 -6.979 RESID 91 (D): HA 4.530 4.530 4.945 -0.415 RESID 91 (D): C 174.350 174.350 175.639 -1.289 RESID 91 (D): CA 55.120 55.120 53.495 1.625 RESID 91 (D): CB 41.530 41.530 41.340 0.190 RESID 91 (D): H 7.700 7.700 7.931 -0.231 RESID 92 (A): N 111.350 111.350 123.004 -11.654 RESID 92 (A): HA 3.830 3.830 3.930 -0.100 RESID 92 (A): C 169.330 169.330 179.073 -9.743 RESID 92 (A): CA 57.220 57.220 55.832 1.388 RESID 92 (A): CB 20.700 20.700 18.788 1.912 RESID 92 (A): H 8.860 8.860 8.306 0.554 RESID 93 (E): N 117.860 117.860 117.524 0.336 RESID 93 (E): HA 3.860 3.860 3.971 -0.111 RESID 93 (E): C 177.970 177.970 178.584 -0.614 RESID 93 (E): CA 61.240 61.240 60.194 1.046 RESID 93 (E): CB 30.570 30.570 28.933 1.637 RESID 93 (E): H 8.520 8.520 8.642 -0.122 RESID 94 (K): N 119.790 119.790 120.160 -0.370 RESID 94 (K): HA 3.930 3.930 4.098 -0.168 RESID 94 (K): C 169.840 169.840 178.846 -9.006 RESID 94 (K): CA 60.600 60.600 59.141 1.459 RESID 94 (K): CB 33.550 33.550 32.160 1.390 RESID 94 (K): H 7.670 7.670 7.338 0.332 RESID 95 (V): N 118.850 118.850 120.338 -1.488 RESID 95 (V): HA 3.590 3.590 3.641 -0.051 RESID 95 (V): C 176.620 176.620 177.990 -1.370 RESID 95 (V): CA 67.220 67.220 66.836 0.384 RESID 95 (V): CB 32.880 32.880 31.605 1.276 RESID 95 (V): H 7.150 7.150 8.266 -1.116 RESID 96 (I): N 119.120 119.120 120.511 -1.391 RESID 96 (I): HA 3.380 3.380 3.508 -0.128 RESID 96 (I): C 177.750 177.750 177.923 -0.173 RESID 96 (I): CA 67.190 67.190 65.678 1.512 RESID 96 (I): CB 38.440 38.440 37.352 1.088 RESID 96 (I): H 8.380 8.380 7.948 0.432 RESID 97 (N): N 117.000 117.000 118.505 -1.505 RESID 97 (N): HA 4.420 4.420 4.418 0.002 RESID 97 (N): C 178.380 178.380 177.742 0.638 RESID 97 (N): CA 57.430 57.430 56.244 1.186 RESID 97 (N): CB 39.030 39.030 37.959 1.071 RESID 97 (N): H 8.730 8.730 8.425 0.305 RESID 98 (A): N 123.790 123.790 122.602 1.188 RESID 98 (A): HA 4.100 4.100 4.110 -0.010 RESID 98 (A): C 169.600 169.600 179.347 -9.747 RESID 98 (A): CA 55.890 55.890 55.010 0.880 RESID 98 (A): CB 18.850 18.850 18.252 0.598 RESID 98 (A): H 7.950 7.950 8.180 -0.230 RESID 99 (A): N 122.120 122.120 121.026 1.094 RESID 99 (A): HA 3.930 3.930 4.007 -0.077 RESID 99 (A): C 178.700 178.700 180.168 -1.468 RESID 99 (A): CA 55.920 55.920 54.578 1.342 RESID 99 (A): CB 18.960 18.960 18.551 0.409 RESID 99 (A): H 7.930 7.930 7.678 0.252 RESID 100 (L): N 115.870 115.870 119.221 -3.351 RESID 100 (L): HA 3.900 3.900 3.894 0.006 RESID 100 (L): C 169.150 169.150 178.564 -9.414 RESID 100 (L): CA 58.140 58.140 57.615 0.525 RESID 100 (L): CB 41.730 41.730 41.627 0.103 RESID 100 (L): H 8.220 8.220 8.146 0.074 RESID 101 (A): N 120.410 120.410 121.087 -0.677 RESID 101 (A): HA 4.100 4.100 4.137 -0.037 RESID 101 (A): C 169.730 169.730 178.807 -9.077 RESID 101 (A): CA 55.680 55.680 54.622 1.058 RESID 101 (A): CB 18.860 18.860 18.271 0.589 RESID 101 (A): H 7.970 7.970 7.852 0.118 RESID 102 (L): N 115.090 115.090 118.830 -3.740 RESID 102 (L): HA 4.120 4.120 4.081 0.039 RESID 102 (L): C 169.060 169.060 178.224 -9.164 RESID 102 (L): CA 57.870 57.870 57.062 0.808 RESID 102 (L): CB 43.730 43.730 42.256 1.474 RESID 102 (L): H 7.330 7.330 7.664 -0.334 RESID 103 (I): N 110.170 110.170 112.492 -2.322 RESID 103 (I): HA 4.430 4.430 4.315 0.115 RESID 103 (I): C 176.670 176.670 176.775 -0.105 RESID 103 (I): CA 62.520 62.520 61.843 0.677 RESID 103 (I): CB 40.020 40.020 39.876 0.145 RESID 103 (I): H 7.140 7.140 7.543 -0.403 RESID 104 (D): N 122.560 122.560 119.088 3.472 RESID 104 (D): HA 4.650 4.650 4.784 -0.134 RESID 104 (D): C 176.670 176.670 176.199 0.471 RESID 104 (D): CA 56.220 56.220 54.572 1.648 RESID 104 (D): CB 42.080 42.080 43.356 -1.276 RESID 104 (D): H 8.000 8.000 8.278 -0.278 RESID 105 (E): N 120.750 120.750 117.452 3.298 RESID 105 (E): HA 4.300 4.300 4.201 0.099 RESID 105 (E): C 175.470 175.470 174.622 0.848 RESID 105 (E): CA 57.640 57.640 57.222 0.418 RESID 105 (E): CB 30.870 30.870 31.505 -0.635 RESID 105 (E): H 8.030 8.030 8.324 -0.294 N HA C CA CB H RESID 3 (R): 0.117 0.504 0.328 -2.348 -1.430 0.080 RESID 4 (K): -4.709 -0.028 -1.166 1.234 1.870 0.314 RESID 5 (I): -1.037 -0.229 1.397 0.806 -0.280 -0.437 RESID 6 (I): -2.545 0.337 0.353 2.510 1.954 -0.177 RESID 7 (A): -5.922 0.851 -1.375 0.979 3.367 0.055 RESID 8 (V): -5.276 0.587 0.129 0.719 3.791 0.126 RESID 9 (T): -2.962 0.269 -0.391 -0.365 1.938 -0.447 RESID 10 (A): -7.557 -0.890 -0.560 3.514 0.045 -1.678 RESID 11 (C): 0.191 0.440 0.733 -1.327 -0.565 -0.228 RESID 12 (A): -15.078 -0.121 -7.944 1.307 0.715 1.928 RESID 13 (T): -1.593 -0.008 0.018 1.752 1.346 0.636 RESID 14 (G): -3.361 ----- -0.980 2.297 ----- -0.942 RESID 15 (V): -3.406 0.544 -0.688 -0.246 1.915 -0.132 RESID 16 (A): 2.256 -0.035 -8.975 1.307 1.410 -0.150 RESID 17 (H): ----- 0.028 -0.443 1.765 1.915 ----- RESID 18 (T): -1.949 -0.479 0.591 0.199 0.870 -0.518 RESID 19 (Y): -1.764 -0.025 1.429 0.129 -0.081 -0.785 RESID 20 (M): 0.403 0.291 -8.284 0.989 1.925 0.443 RESID 21 (A): 1.747 -0.057 -0.457 1.727 1.642 0.421 RESID 22 (A): -1.460 0.070 -10.132 1.726 1.100 0.123 RESID 23 (Q): -0.935 0.031 0.306 1.478 1.367 0.170 RESID 24 (A): -1.890 0.158 -7.853 0.977 1.213 -0.159 RESID 25 (L): -0.605 0.036 -0.964 1.357 1.672 -0.289 RESID 26 (K): -0.200 -0.020 -9.112 1.843 1.240 -0.151 RESID 27 (K): 1.796 -0.044 -9.195 1.442 1.270 0.624 RESID 28 (G): 18.543 ----- -1.333 0.741 ----- 0.021 RESID 29 (A): -1.426 -0.165 -9.754 2.321 0.522 0.163 RESID 30 (K): -1.064 0.122 -8.348 1.590 0.779 0.140 RESID 31 (K): 1.076 -0.052 -0.543 1.777 1.251 0.049 RESID 32 (M): -0.010 -0.111 -0.843 0.827 4.059 -0.211 RESID 33 (G): 17.735 ----- 1.397 1.845 ----- 0.007 RESID 34 (N): -1.801 -0.275 -1.213 0.927 0.576 0.193 RESID 35 (L): -0.923 -0.026 -0.134 1.099 1.391 0.121 RESID 36 (I): -4.624 0.434 -2.310 0.219 3.266 -0.194 RESID 37 (K): -3.387 -0.088 -0.545 2.204 3.110 -1.630 RESID 38 (V): -1.880 0.206 -0.930 0.259 2.279 0.089 RESID 39 (E): -13.678 0.172 0.064 0.960 1.063 0.008 RESID 40 (T): -8.127 0.191 1.033 -2.358 2.346 -0.277 RESID 41 (Q): -9.107 0.032 -0.063 0.576 -1.379 -0.484 RESID 42 (G): -4.562 ----- 1.340 0.810 ----- -0.936 RESID 43 (A): -1.241 -0.476 -7.655 4.304 2.312 0.603 RESID 44 (T): 10.930 0.334 0.337 -0.789 2.599 -0.130 RESID 45 (G): 1.283 ----- 0.218 1.367 ----- -0.159 RESID 46 (I): 1.198 -0.077 0.009 3.579 2.386 0.003 RESID 47 (E): -18.903 0.431 -1.692 -2.214 2.706 -0.189 RESID 48 (N): 1.984 -0.706 -0.313 2.313 -0.667 1.105 RESID 49 (E): -6.802 -0.701 1.562 1.842 2.078 -0.628 RESID 50 (L): -18.027 0.333 0.218 0.445 0.811 0.246 RESID 51 (T): 4.839 -0.162 -0.199 1.600 2.081 0.095 RESID 52 (E): -1.123 -0.171 0.164 0.455 1.148 0.132 RESID 53 (K): 2.808 -0.007 -0.428 1.318 1.385 -0.457 RESID 54 (D): -2.345 -0.267 -9.503 1.339 2.518 -0.213 RESID 55 (V): -1.578 -0.258 -0.194 0.286 0.547 0.262 RESID 56 (N): 2.071 -0.174 0.965 2.459 1.196 -0.005 RESID 57 (I): -2.241 -0.111 0.329 0.938 1.190 0.522 RESID 58 (G): 16.501 ----- -1.498 1.964 ----- -0.399 RESID 59 (E): -1.984 -0.046 0.052 0.928 2.823 0.520 RESID 60 (V): 2.238 -0.508 -4.108 1.249 0.745 0.325 RESID 61 (V): 3.539 -0.034 -0.618 0.711 1.976 -0.533 RESID 62 (I): -3.596 0.267 0.682 0.678 3.103 0.283 RESID 63 (F): -17.426 0.317 -0.777 -3.037 -1.382 0.152 RESID 64 (A): -15.748 -0.097 -0.617 0.631 -0.223 -0.315 RESID 65 (V): -9.663 0.239 0.734 -1.084 3.498 0.481 RESID 66 (D): -6.278 0.035 -0.568 -1.283 0.321 -1.379 RESID 67 (T): -1.190 0.001 -0.667 -1.049 -0.221 -0.526 RESID 68 (K): -0.273 -0.317 0.315 1.884 0.887 -0.755 RESID 69 (V): 7.576 -1.571 -1.049 4.054 -1.262 0.253 RESID 70 (R): -12.945 -0.035 -0.682 -1.144 1.262 0.821 RESID 71 (N): 2.693 0.011 1.424 0.473 -1.012 0.524 RESID 72 (K): -0.059 -0.538 -0.125 0.793 0.791 0.508 RESID 73 (E): 3.846 0.208 -0.723 1.110 -0.762 2.246 RESID 74 (R): 0.704 -0.385 -1.340 0.847 2.842 -0.463 RESID 75 (F): -6.413 -0.195 -2.508 -1.310 1.538 0.415 RESID 76 (D): 0.223 -0.110 -0.389 1.109 0.329 -0.677 RESID 77 (G): 4.971 ----- 0.686 1.255 ----- 1.072 RESID 78 (K): -1.375 -0.247 0.590 -1.247 -3.520 0.154 RESID 79 (V): 2.271 -0.465 -0.644 3.242 1.514 0.143 RESID 80 (V): 2.031 -0.579 0.773 1.487 0.357 -0.417 RESID 81 (L): -13.918 -0.309 -0.914 -0.321 0.875 -0.283 RESID 82 (E): -17.290 0.196 0.096 0.736 0.865 0.015 RESID 83 (V): -0.487 0.140 -1.350 0.532 0.590 0.334 RESID 84 (P): ----- 0.230 0.156 0.631 1.160 ----- RESID 85 (V): -0.149 -0.430 -2.746 1.627 0.830 -1.348 RESID 86 (S): 12.708 -0.198 0.961 0.292 0.956 -0.529 RESID 87 (A): 0.709 0.037 1.400 1.313 -0.102 0.199 RESID 88 (P): ----- -0.320 -1.510 0.939 1.015 ----- RESID 89 (I): -1.028 -0.565 0.418 2.497 0.514 -0.995 RESID 90 (K): 1.211 -0.257 -0.117 2.356 0.464 -0.082 RESID 91 (D): -6.979 -0.415 -1.289 1.625 0.190 -0.231 RESID 92 (A): -11.654 -0.100 -9.743 1.388 1.912 0.554 RESID 93 (E): 0.336 -0.111 -0.614 1.046 1.637 -0.122 RESID 94 (K): -0.370 -0.168 -9.006 1.459 1.390 0.332 RESID 95 (V): -1.488 -0.051 -1.370 0.384 1.276 -1.116 RESID 96 (I): -1.391 -0.128 -0.173 1.512 1.088 0.432 RESID 97 (N): -1.505 0.002 0.638 1.186 1.071 0.305 RESID 98 (A): 1.188 -0.010 -9.747 0.880 0.598 -0.230 RESID 99 (A): 1.094 -0.077 -1.468 1.342 0.409 0.252 RESID 100 (L): -3.351 0.006 -9.414 0.525 0.103 0.074 RESID 101 (A): -0.677 -0.037 -9.077 1.058 0.589 0.118 RESID 102 (L): -3.740 0.039 -9.164 0.808 1.474 -0.334 RESID 103 (I): -2.322 0.115 -0.105 0.677 0.145 -0.403 RESID 104 (D): 3.472 -0.134 0.471 1.648 -1.276 -0.278 RESID 105 (E): 3.298 0.099 0.848 0.418 -0.635 -0.294 DATA CS_STAT_INFO N RMS: 6.774 ppm Count: 101 Average Difference: 1.641 +/- 6.605 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 111 Average Difference: 0.040 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 3.770 ppm Count: 104 Average Difference: 1.684 +/- 3.389 ppm DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 104 Average Difference: -0.946 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 97 Average Difference: -1.088 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 101 Average Difference: 0.046 +/- 0.596 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 124.300 -3.350 RESID 2 (K): HA 4.330 4.330 4.444 -0.114 RESID 2 (K): C 176.040 176.040 175.951 0.089 RESID 2 (K): CA 57.850 57.850 56.620 1.230 RESID 2 (K): CB 33.480 33.480 32.448 1.032 RESID 2 (K): H 8.220 8.220 8.371 -0.151 RESID 3 (R): N 120.340 120.340 125.196 -4.856 RESID 3 (R): HA 4.660 4.660 4.439 0.221 RESID 3 (R): C 175.960 175.960 174.589 1.371 RESID 3 (R): CA 53.810 53.810 54.898 -1.088 RESID 3 (R): CB 29.710 29.710 33.500 -3.790 RESID 3 (R): H 8.220 8.220 8.321 -0.101 RESID 4 (K): N 121.540 121.540 126.115 -4.575 RESID 4 (K): HA 4.770 4.770 4.974 -0.204 RESID 4 (K): C 174.820 174.820 176.140 -1.320 RESID 4 (K): CA 57.230 57.230 55.481 1.749 RESID 4 (K): CB 33.800 33.800 32.377 1.423 RESID 4 (K): H 8.880 8.880 8.669 0.211 RESID 5 (I): N 125.030 125.030 126.647 -1.617 RESID 5 (I): HA 4.530 4.530 4.803 -0.273 RESID 5 (I): C 175.420 175.420 174.714 0.706 RESID 5 (I): CA 61.120 61.120 60.329 0.791 RESID 5 (I): CB 41.880 41.880 40.461 1.419 RESID 5 (I): H 8.760 8.760 8.772 -0.012 RESID 6 (I): N 119.270 119.270 124.427 -5.157 RESID 6 (I): HA 5.440 5.440 5.291 0.149 RESID 6 (I): C 173.880 173.880 174.129 -0.249 RESID 6 (I): CA 60.480 60.480 58.233 2.247 RESID 6 (I): CB 42.120 42.120 37.758 4.362 RESID 6 (I): H 8.110 8.110 8.349 -0.239 RESID 7 (A): N 122.330 122.330 130.397 -8.067 RESID 7 (A): HA 5.780 5.780 5.174 0.606 RESID 7 (A): C 173.950 173.950 175.554 -1.604 RESID 7 (A): CA 51.280 51.280 49.971 1.309 RESID 7 (A): CB 25.930 25.930 22.423 3.507 RESID 7 (A): H 8.790 8.790 8.890 -0.100 RESID 8 (V): N 119.860 119.860 125.340 -5.480 RESID 8 (V): HA 5.190 5.190 4.756 0.434 RESID 8 (V): C 175.590 175.590 175.413 0.177 RESID 8 (V): CA 61.340 61.340 60.619 0.721 RESID 8 (V): CB 36.650 36.650 33.827 2.823 RESID 8 (V): H 8.950 8.950 8.622 0.328 RESID 9 (T): N 116.320 116.320 118.240 -1.920 RESID 9 (T): HA 5.500 5.500 5.515 -0.015 RESID 9 (T): C 172.920 172.920 173.250 -0.330 RESID 9 (T): CA 59.470 59.470 59.350 0.120 RESID 9 (T): CB 71.510 71.510 70.577 0.933 RESID 9 (T): H 8.860 8.860 9.242 -0.382 RESID 10 (A): N 121.780 121.780 128.170 -6.390 RESID 10 (A): HA 4.800 4.800 4.779 0.021 RESID 10 (A): C 174.680 174.680 174.921 -0.241 RESID 10 (A): CA 54.300 54.300 51.366 2.934 RESID 10 (A): CB 22.940 22.940 21.336 1.604 RESID 10 (A): H 7.710 7.710 8.692 -0.982 RESID 11 (C): N 121.780 121.780 122.585 -0.805 RESID 11 (C): HA 5.160 5.160 4.666 0.494 RESID 11 (C): C 174.700 174.700 174.218 0.482 RESID 11 (C): CA 57.150 57.150 57.991 -0.841 RESID 11 (C): CB 30.830 30.830 31.114 -0.284 RESID 11 (C): H 8.140 8.140 8.551 -0.411 RESID 12 (A): N 113.900 113.900 131.010 -17.110 RESID 12 (A): HA 4.220 4.220 4.378 -0.158 RESID 12 (A): C 168.950 168.950 178.528 -9.578 RESID 12 (A): CA 55.270 55.270 54.223 1.047 RESID 12 (A): CB 20.320 20.320 19.028 1.292 RESID 12 (A): H 10.630 10.630 8.766 1.864 RESID 13 (T): N 109.490 109.490 114.156 -4.666 RESID 13 (T): HA 4.390 4.390 4.071 0.319 RESID 13 (T): C 174.870 174.870 175.657 -0.787 RESID 13 (T): CA 62.910 62.910 65.273 -2.363 RESID 13 (T): CB 70.640 70.640 69.141 1.499 RESID 13 (T): H 8.180 8.180 8.306 -0.126 RESID 14 (G): N 111.450 111.450 109.441 2.009 RESID 14 (G): C 173.680 173.680 174.927 -1.247 RESID 14 (G): CA 47.050 47.050 44.477 2.573 RESID 14 (G): H 7.880 7.880 7.612 0.268 RESID 15 (V): N 119.530 119.530 122.139 -2.609 RESID 15 (V): HA 4.110 4.110 3.921 0.189 RESID 15 (V): C 176.860 176.860 177.023 -0.163 RESID 15 (V): CA 64.740 64.740 64.929 -0.189 RESID 15 (V): CB 33.690 33.690 31.363 2.327 RESID 15 (V): H 8.250 8.250 8.731 -0.481 RESID 16 (A): N 123.230 123.230 123.555 -0.325 RESID 16 (A): HA 4.230 4.230 4.142 0.088 RESID 16 (A): C 170.610 170.610 179.492 -8.882 RESID 16 (A): CA 56.280 56.280 54.658 1.622 RESID 16 (A): CB 19.320 19.320 18.370 0.950 RESID 16 (A): H 8.430 8.430 8.232 0.198 RESID 17 (H): HA 4.380 4.380 4.335 0.045 RESID 17 (H): C 177.260 177.260 177.741 -0.481 RESID 17 (H): CA 60.060 60.060 59.479 0.581 RESID 17 (H): CB 31.990 31.990 30.143 1.847 RESID 18 (T): N 115.830 115.830 117.130 -1.300 RESID 18 (T): HA 3.540 3.540 4.052 -0.512 RESID 18 (T): C 176.690 176.690 176.264 0.426 RESID 18 (T): CA 67.700 67.700 67.574 0.126 RESID 18 (T): CB 69.550 69.550 68.776 0.774 RESID 18 (T): H 7.590 7.590 7.823 -0.233 RESID 19 (Y): N 121.050 121.050 122.535 -1.485 RESID 19 (Y): HA 4.340 4.340 4.252 0.088 RESID 19 (Y): C 178.420 178.420 177.362 1.058 RESID 19 (Y): CA 61.220 61.220 61.902 -0.682 RESID 19 (Y): CB 38.400 38.400 38.509 -0.109 RESID 19 (Y): H 7.710 7.710 8.175 -0.465 RESID 20 (M): N 120.220 120.220 119.533 0.687 RESID 20 (M): HA 4.160 4.160 4.147 0.013 RESID 20 (M): C 169.550 169.550 177.954 -8.404 RESID 20 (M): CA 60.050 60.050 57.222 2.828 RESID 20 (M): CB 34.410 34.410 32.102 2.308 RESID 20 (M): H 8.470 8.470 8.262 0.208 RESID 21 (A): N 122.280 122.280 121.974 0.306 RESID 21 (A): HA 3.870 3.870 3.926 -0.056 RESID 21 (A): C 178.630 178.630 179.123 -0.493 RESID 21 (A): CA 56.760 56.760 55.465 1.295 RESID 21 (A): CB 19.690 19.690 18.127 1.563 RESID 21 (A): H 8.490 8.490 8.440 0.050 RESID 22 (A): N 120.240 120.240 120.350 -0.110 RESID 22 (A): HA 3.900 3.900 3.937 -0.037 RESID 22 (A): C 169.200 169.200 179.891 -10.691 RESID 22 (A): CA 56.880 56.880 54.982 1.898 RESID 22 (A): CB 19.560 19.560 18.291 1.269 RESID 22 (A): H 7.660 7.660 7.868 -0.208 RESID 23 (Q): N 116.680 116.680 117.720 -1.040 RESID 23 (Q): HA 3.940 3.940 4.010 -0.070 RESID 23 (Q): C 178.500 178.500 178.110 0.390 RESID 23 (Q): CA 59.550 59.550 58.074 1.476 RESID 23 (Q): CB 29.660 29.660 28.447 1.213 RESID 23 (Q): H 8.430 8.430 7.834 0.596 RESID 24 (A): N 121.760 121.760 123.564 -1.804 RESID 24 (A): HA 4.140 4.140 4.024 0.116 RESID 24 (A): C 171.490 171.490 179.568 -8.078 RESID 24 (A): CA 56.060 56.060 55.043 1.017 RESID 24 (A): CB 19.760 19.760 18.584 1.176 RESID 24 (A): H 8.130 8.130 8.456 -0.326 RESID 25 (L): N 118.730 118.730 119.891 -1.161 RESID 25 (L): HA 3.850 3.850 4.032 -0.182 RESID 25 (L): C 177.990 177.990 178.332 -0.342 RESID 25 (L): CA 59.280 59.280 57.852 1.428 RESID 25 (L): CB 43.190 43.190 41.637 1.553 RESID 25 (L): H 8.030 8.030 8.642 -0.612 RESID 26 (K): N 118.850 118.850 119.451 -0.601 RESID 26 (K): HA 3.840 3.840 3.867 -0.027 RESID 26 (K): C 169.460 169.460 178.766 -9.306 RESID 26 (K): CA 61.420 61.420 59.882 1.538 RESID 26 (K): CB 33.440 33.440 32.139 1.301 RESID 26 (K): H 8.000 8.000 7.602 0.398 RESID 27 (K): N 120.350 120.350 118.698 1.652 RESID 27 (K): HA 3.990 3.990 3.996 -0.006 RESID 27 (K): C 169.670 169.670 179.163 -9.493 RESID 27 (K): CA 60.700 60.700 59.324 1.376 RESID 27 (K): CB 33.620 33.620 32.282 1.338 RESID 27 (K): H 8.350 8.350 8.254 0.096 RESID 28 (G): N 125.170 125.170 106.861 18.309 RESID 28 (G): C 174.520 174.520 175.719 -1.199 RESID 28 (G): CA 47.870 47.870 47.047 0.823 RESID 28 (G): H 8.410 8.410 8.234 0.176 RESID 29 (A): N 122.370 122.370 124.490 -2.120 RESID 29 (A): HA 3.820 3.820 4.097 -0.277 RESID 29 (A): C 169.050 169.050 179.777 -10.727 RESID 29 (A): CA 56.840 56.840 54.840 2.000 RESID 29 (A): CB 18.800 18.800 18.379 0.421 RESID 29 (A): H 8.280 8.280 8.136 0.144 RESID 30 (K): N 117.490 117.490 118.631 -1.141 RESID 30 (K): HA 4.130 4.130 4.065 0.065 RESID 30 (K): C 170.330 170.330 178.998 -8.668 RESID 30 (K): CA 60.420 60.420 58.730 1.690 RESID 30 (K): CB 33.230 33.230 32.085 1.145 RESID 30 (K): H 7.720 7.720 8.238 -0.518 RESID 31 (K): N 121.050 121.050 119.570 1.480 RESID 31 (K): HA 4.020 4.020 4.070 -0.050 RESID 31 (K): C 178.160 178.160 178.361 -0.201 RESID 31 (K): CA 60.360 60.360 58.776 1.584 RESID 31 (K): CB 33.380 33.380 32.304 1.076 RESID 31 (K): H 7.930 7.930 7.842 0.088 RESID 32 (M): N 114.620 114.620 114.438 0.182 RESID 32 (M): HA 4.240 4.240 4.614 -0.374 RESID 32 (M): C 175.810 175.810 176.321 -0.511 RESID 32 (M): CA 57.400 57.400 54.137 3.263 RESID 32 (M): CB 37.710 37.710 32.655 5.055 RESID 32 (M): H 7.420 7.420 7.490 -0.070 RESID 33 (G): N 124.900 124.900 108.914 15.986 RESID 33 (G): C 174.340 174.340 174.248 0.092 RESID 33 (G): CA 46.830 46.830 45.617 1.213 RESID 33 (G): H 7.860 7.860 7.789 0.071 RESID 34 (N): N 116.070 116.070 117.683 -1.613 RESID 34 (N): HA 5.210 5.210 5.114 0.096 RESID 34 (N): C 173.080 173.080 174.994 -1.914 RESID 34 (N): CA 52.770 52.770 52.810 -0.040 RESID 34 (N): CB 42.880 42.880 40.927 1.953 RESID 34 (N): H 8.160 8.160 8.247 -0.087 RESID 35 (L): N 121.450 121.450 121.906 -0.456 RESID 35 (L): HA 4.620 4.620 4.633 -0.013 RESID 35 (L): C 174.930 174.930 175.267 -0.337 RESID 35 (L): CA 55.150 55.150 53.956 1.194 RESID 35 (L): CB 44.760 44.760 43.073 1.687 RESID 35 (L): H 8.770 8.770 8.752 0.019 RESID 36 (I): N 119.690 119.690 124.586 -4.896 RESID 36 (I): HA 5.660 5.660 4.734 0.926 RESID 36 (I): C 172.620 172.620 174.977 -2.357 RESID 36 (I): CA 59.410 59.410 59.538 -0.128 RESID 36 (I): CB 44.340 44.340 40.669 3.671 RESID 36 (I): H 8.390 8.390 8.597 -0.207 RESID 37 (K): N 126.230 126.230 129.633 -3.403 RESID 37 (K): HA 4.590 4.590 4.699 -0.109 RESID 37 (K): C 174.340 174.340 174.172 0.168 RESID 37 (K): CA 57.050 57.050 54.561 2.489 RESID 37 (K): CB 36.860 36.860 33.336 3.524 RESID 37 (K): H 7.210 7.210 9.053 -1.843 RESID 38 (V): N 124.270 124.270 126.518 -2.248 RESID 38 (V): HA 4.920 4.920 5.037 -0.117 RESID 38 (V): C 174.660 174.660 174.852 -0.192 RESID 38 (V): CA 61.420 61.420 59.492 1.929 RESID 38 (V): CB 35.020 35.020 33.808 1.212 RESID 38 (V): H 8.760 8.760 8.671 0.088 RESID 39 (E): N 114.800 114.800 128.831 -14.031 RESID 39 (E): HA 5.020 5.020 4.998 0.022 RESID 39 (E): C 175.680 175.680 175.195 0.485 RESID 39 (E): CA 55.680 55.680 54.505 1.175 RESID 39 (E): CB 33.940 33.940 32.980 0.960 RESID 39 (E): H 9.210 9.210 9.076 0.134 RESID 40 (T): N 115.120 115.120 120.898 -5.778 RESID 40 (T): HA 5.180 5.180 5.160 0.020 RESID 40 (T): C 174.200 174.200 174.517 -0.317 RESID 40 (T): CA 59.710 59.710 60.579 -0.869 RESID 40 (T): CB 71.270 71.270 69.471 1.799 RESID 40 (T): H 8.500 8.500 8.805 -0.305 RESID 41 (Q): N 119.850 119.850 126.691 -6.841 RESID 41 (Q): HA 4.990 4.990 5.084 -0.094 RESID 41 (Q): C 175.110 175.110 175.952 -0.842 RESID 41 (Q): CA 54.980 54.980 54.173 0.807 RESID 41 (Q): CB 29.780 29.780 31.322 -1.542 RESID 41 (Q): H 8.470 8.470 8.957 -0.487 RESID 42 (G): N 109.530 109.530 106.443 3.087 RESID 42 (G): C 174.750 174.750 173.149 1.601 RESID 42 (G): CA 45.630 45.630 45.395 0.235 RESID 42 (G): H 7.890 7.890 8.560 -0.670 RESID 43 (A): N 123.850 123.850 125.726 -1.876 RESID 43 (A): HA 4.170 4.170 4.759 -0.589 RESID 43 (A): C 169.490 169.490 177.898 -8.408 RESID 43 (A): CA 56.170 56.170 51.193 4.977 RESID 43 (A): CB 19.910 19.910 17.802 2.108 RESID 43 (A): H 8.730 8.730 8.366 0.364 RESID 44 (T): N 122.380 122.380 115.738 6.642 RESID 44 (T): HA 4.390 4.390 4.000 0.390 RESID 44 (T): C 174.260 174.260 174.362 -0.102 RESID 44 (T): CA 62.190 62.190 64.451 -2.261 RESID 44 (T): CB 70.080 70.080 67.949 2.131 RESID 44 (T): H 7.950 7.950 8.539 -0.589 RESID 45 (G): N 109.360 109.360 108.603 0.757 RESID 45 (G): C 172.380 172.380 172.438 -0.058 RESID 45 (G): CA 45.510 45.510 43.991 1.519 RESID 45 (G): H 7.560 7.560 7.919 -0.359 RESID 46 (I): N 122.050 122.050 120.428 1.622 RESID 46 (I): HA 4.780 4.780 4.610 0.170 RESID 46 (I): C 176.010 176.010 175.706 0.304 RESID 46 (I): CA 61.950 61.950 60.527 1.423 RESID 46 (I): CB 40.810 40.810 40.171 0.639 RESID 46 (I): H 8.480 8.480 8.477 0.003 RESID 47 (E): N 109.160 109.160 126.925 -17.765 RESID 47 (E): HA 4.660 4.660 4.179 0.481 RESID 47 (E): C 174.750 174.750 176.406 -1.656 RESID 47 (E): CA 55.940 55.940 58.400 -2.460 RESID 47 (E): CB 33.640 33.640 30.778 2.862 RESID 47 (E): H 9.000 9.000 9.129 -0.129 RESID 48 (N): N 120.510 120.510 117.933 2.577 RESID 48 (N): HA 4.230 4.230 4.903 -0.673 RESID 48 (N): C 173.090 173.090 173.605 -0.515 RESID 48 (N): CA 54.770 54.770 52.317 2.453 RESID 48 (N): CB 38.800 38.800 39.336 -0.536 RESID 48 (N): H 8.930 8.930 8.037 0.893 RESID 49 (E): N 114.160 114.160 123.294 -9.134 RESID 49 (E): HA 3.890 3.890 4.351 -0.461 RESID 49 (E): C 177.780 177.780 176.085 1.695 RESID 49 (E): CA 57.870 57.870 56.661 1.209 RESID 49 (E): CB 31.900 31.900 29.789 2.111 RESID 49 (E): H 7.690 7.690 8.613 -0.923 RESID 50 (L): N 109.440 109.440 128.640 -19.200 RESID 50 (L): HA 4.680 4.680 4.436 0.244 RESID 50 (L): C 177.490 177.490 177.375 0.115 RESID 50 (L): CA 55.520 55.520 54.284 1.236 RESID 50 (L): CB 43.440 43.440 41.620 1.820 RESID 50 (L): H 9.560 9.560 9.724 -0.164 RESID 51 (T): N 117.490 117.490 117.119 0.371 RESID 51 (T): HA 4.420 4.420 4.276 0.144 RESID 51 (T): C 175.010 175.010 175.352 -0.342 RESID 51 (T): CA 61.230 61.230 60.901 0.329 RESID 51 (T): CB 72.860 72.860 70.113 2.747 RESID 51 (T): H 9.380 9.380 8.866 0.514 RESID 52 (E): N 120.490 120.490 121.390 -0.900 RESID 52 (E): HA 3.860 3.860 3.835 0.025 RESID 52 (E): C 178.660 178.660 178.494 0.166 RESID 52 (E): CA 61.130 61.130 60.085 1.045 RESID 52 (E): CB 30.280 30.280 29.380 0.900 RESID 52 (E): H 8.910 8.910 8.856 0.054 RESID 53 (K): N 118.660 118.660 119.189 -0.529 RESID 53 (K): HA 4.020 4.020 4.020 -0.000 RESID 53 (K): C 178.190 178.190 178.531 -0.341 RESID 53 (K): CA 60.390 60.390 59.298 1.092 RESID 53 (K): CB 33.210 33.210 32.167 1.043 RESID 53 (K): H 7.890 7.890 8.050 -0.160 RESID 54 (D): N 118.400 118.400 120.067 -1.667 RESID 54 (D): HA 4.200 4.200 4.342 -0.142 RESID 54 (D): C 169.070 169.070 178.860 -9.790 RESID 54 (D): CA 58.300 58.300 57.566 0.734 RESID 54 (D): CB 43.110 43.110 40.614 2.496 RESID 54 (D): H 7.440 7.440 7.803 -0.363 RESID 55 (V): N 118.420 118.420 118.368 0.052 RESID 55 (V): HA 3.520 3.520 3.614 -0.094 RESID 55 (V): C 176.980 176.980 177.005 -0.025 RESID 55 (V): CA 66.950 66.950 65.847 1.103 RESID 55 (V): CB 32.360 32.360 30.838 1.522 RESID 55 (V): H 8.150 8.150 8.031 0.119 RESID 56 (N): N 117.100 117.100 116.916 0.184 RESID 56 (N): HA 4.410 4.410 4.490 -0.080 RESID 56 (N): C 177.330 177.330 177.725 -0.395 RESID 56 (N): CA 57.170 57.170 55.725 1.445 RESID 56 (N): CB 39.930 39.930 38.850 1.080 RESID 56 (N): H 8.000 8.000 7.559 0.441 RESID 57 (I): N 115.580 115.580 119.361 -3.781 RESID 57 (I): HA 3.950 3.950 3.905 0.045 RESID 57 (I): C 176.980 176.980 176.667 0.313 RESID 57 (I): CA 63.240 63.240 63.770 -0.530 RESID 57 (I): CB 39.890 39.890 38.363 1.527 RESID 57 (I): H 7.600 7.600 7.752 -0.152 RESID 58 (G): N 124.080 124.080 105.868 18.212 RESID 58 (G): C 173.190 173.190 174.393 -1.203 RESID 58 (G): CA 47.110 47.110 44.846 2.264 RESID 58 (G): H 7.630 7.630 7.830 -0.200 RESID 59 (E): N 123.240 123.240 125.350 -2.110 RESID 59 (E): HA 4.240 4.240 4.292 -0.052 RESID 59 (E): C 176.750 176.750 177.246 -0.496 RESID 59 (E): CA 59.830 59.830 58.276 1.554 RESID 59 (E): CB 33.100 33.100 30.554 2.546 RESID 59 (E): H 9.350 9.350 8.659 0.691 RESID 60 (V): N 114.370 114.370 113.658 0.712 RESID 60 (V): HA 4.410 4.410 4.574 -0.164 RESID 60 (V): C 170.270 170.270 174.936 -4.666 RESID 60 (V): CA 60.710 60.710 61.025 -0.315 RESID 60 (V): CB 35.150 35.150 33.120 2.030 RESID 60 (V): H 7.640 7.640 7.358 0.282 RESID 61 (V): N 125.780 125.780 122.871 2.909 RESID 61 (V): HA 4.970 4.970 5.090 -0.120 RESID 61 (V): C 174.450 174.450 175.184 -0.734 RESID 61 (V): CA 60.260 60.260 60.369 -0.109 RESID 61 (V): CB 34.710 34.710 33.973 0.737 RESID 61 (V): H 8.290 8.290 8.911 -0.621 RESID 62 (I): N 124.740 124.740 125.127 -0.387 RESID 62 (I): HA 4.820 4.820 4.715 0.105 RESID 62 (I): C 175.020 175.020 174.248 0.772 RESID 62 (I): CA 60.490 60.490 59.830 0.660 RESID 62 (I): CB 42.560 42.560 40.858 1.702 RESID 62 (I): H 8.580 8.580 8.425 0.155 RESID 63 (F): N 109.510 109.510 126.562 -17.052 RESID 63 (F): HA 5.490 5.490 5.079 0.411 RESID 63 (F): C 173.600 173.600 174.325 -0.725 RESID 63 (F): CA 53.020 53.020 55.595 -2.575 RESID 63 (F): CB 40.150 40.150 40.763 -0.613 RESID 63 (F): H 9.320 9.320 8.994 0.326 RESID 64 (A): N 112.790 112.790 129.014 -16.224 RESID 64 (A): HA 5.430 5.430 5.610 -0.180 RESID 64 (A): C 175.040 175.040 175.879 -0.839 RESID 64 (A): CA 50.740 50.740 50.061 0.679 RESID 64 (A): CB 19.690 19.690 19.580 0.110 RESID 64 (A): H 8.840 8.840 8.869 -0.029 RESID 65 (V): N 110.260 110.260 119.331 -9.071 RESID 65 (V): HA 5.690 5.690 4.663 1.027 RESID 65 (V): C 175.380 175.380 174.097 1.283 RESID 65 (V): CA 59.060 59.060 60.508 -1.448 RESID 65 (V): CB 38.800 38.800 35.370 3.430 RESID 65 (V): H 8.080 8.080 7.676 0.404 RESID 66 (D): N 119.250 119.250 123.719 -4.469 RESID 66 (D): HA 4.870 4.870 4.935 -0.065 RESID 66 (D): C 175.600 175.600 176.039 -0.439 RESID 66 (D): CA 53.780 53.780 54.489 -0.709 RESID 66 (D): CB 42.910 42.910 42.841 0.069 RESID 66 (D): H 7.760 7.760 9.101 -1.341 RESID 67 (T): N 112.330 112.330 114.011 -1.681 RESID 67 (T): HA 4.510 4.510 4.577 -0.067 RESID 67 (T): C 172.370 172.370 172.768 -0.398 RESID 67 (T): CA 59.650 59.650 60.696 -1.046 RESID 67 (T): CB 70.230 70.230 71.118 -0.888 RESID 67 (T): H 7.070 7.070 7.554 -0.484 RESID 68 (K): N 121.380 121.380 121.081 0.299 RESID 68 (K): HA 4.080 4.080 4.248 -0.168 RESID 68 (K): C 176.250 176.250 175.646 0.604 RESID 68 (K): CA 57.470 57.470 55.801 1.669 RESID 68 (K): CB 34.020 34.020 32.828 1.192 RESID 68 (K): H 7.540 7.540 8.239 -0.699 RESID 69 (V): N 125.310 125.310 122.291 3.019 RESID 69 (V): HA 3.320 3.320 4.500 -1.180 RESID 69 (V): C 175.890 175.890 176.151 -0.261 RESID 69 (V): CA 64.110 64.110 60.451 3.659 RESID 69 (V): CB 33.810 33.810 32.732 1.078 RESID 69 (V): H 8.320 8.320 8.238 0.082 RESID 70 (R): N 111.240 111.240 128.506 -17.266 RESID 70 (R): HA 4.160 4.160 4.169 -0.009 RESID 70 (R): C 177.030 177.030 177.668 -0.638 RESID 70 (R): CA 57.630 57.630 58.863 -1.233 RESID 70 (R): CB 31.440 31.440 30.352 1.088 RESID 70 (R): H 9.580 9.580 8.905 0.675 RESID 71 (N): N 120.660 120.660 116.469 4.191 RESID 71 (N): HA 4.670 4.670 4.658 0.012 RESID 71 (N): C 177.530 177.530 176.812 0.718 RESID 71 (N): CA 54.770 54.770 54.561 0.209 RESID 71 (N): CB 37.130 37.130 38.009 -0.879 RESID 71 (N): H 9.170 9.170 8.737 0.433 RESID 72 (K): N 120.730 120.730 121.325 -0.595 RESID 72 (K): HA 4.010 4.010 4.542 -0.532 RESID 72 (K): C 177.790 177.790 177.841 -0.051 RESID 72 (K): CA 59.910 59.910 59.130 0.780 RESID 72 (K): CB 33.260 33.260 32.193 1.067 RESID 72 (K): H 8.400 8.400 7.665 0.735 RESID 73 (E): N 122.670 122.670 117.730 4.940 RESID 73 (E): HA 4.160 4.160 4.026 0.134 RESID 73 (E): C 177.620 177.620 179.050 -1.430 RESID 73 (E): CA 60.380 60.380 59.261 1.119 RESID 73 (E): CB 28.660 28.660 29.604 -0.944 RESID 73 (E): H 9.960 9.960 7.803 2.157 RESID 74 (R): N 117.370 117.370 117.703 -0.333 RESID 74 (R): HA 3.770 3.770 4.164 -0.394 RESID 74 (R): C 177.380 177.380 177.275 0.105 RESID 74 (R): CA 59.010 59.010 58.034 0.976 RESID 74 (R): CB 32.720 32.720 30.057 2.663 RESID 74 (R): H 6.830 6.830 8.042 -1.212 RESID 75 (F): N 112.920 112.920 117.093 -4.173 RESID 75 (F): HA 4.280 4.280 4.678 -0.398 RESID 75 (F): C 174.870 174.870 175.743 -0.873 RESID 75 (F): CA 57.370 57.370 57.811 -0.441 RESID 75 (F): CB 39.380 39.380 38.493 0.887 RESID 75 (F): H 7.670 7.670 7.438 0.232 RESID 76 (D): N 121.780 121.780 122.156 -0.376 RESID 76 (D): HA 4.380 4.380 4.616 -0.236 RESID 76 (D): C 177.380 177.380 177.932 -0.552 RESID 76 (D): CA 57.700 57.700 56.305 1.395 RESID 76 (D): CB 41.270 41.270 41.360 -0.090 RESID 76 (D): H 7.210 7.210 7.569 -0.359 RESID 77 (G): N 111.910 111.910 109.025 2.885 RESID 77 (G): C 174.310 174.310 173.958 0.352 RESID 77 (G): CA 46.290 46.290 44.905 1.385 RESID 77 (G): H 8.920 8.920 8.677 0.243 RESID 78 (K): N 117.910 117.910 119.842 -1.932 RESID 78 (K): HA 4.540 4.540 4.597 -0.057 RESID 78 (K): C 175.910 175.910 174.969 0.941 RESID 78 (K): CA 53.410 53.410 54.273 -0.863 RESID 78 (K): CB 32.780 32.780 36.093 -3.313 RESID 78 (K): H 7.700 7.700 7.532 0.168 RESID 79 (V): N 124.500 124.500 123.037 1.463 RESID 79 (V): HA 3.850 3.850 4.385 -0.535 RESID 79 (V): C 174.140 174.140 174.011 0.129 RESID 79 (V): CA 64.810 64.810 61.517 3.293 RESID 79 (V): CB 32.390 32.390 32.018 0.372 RESID 79 (V): H 8.890 8.890 8.867 0.023 RESID 80 (V): N 125.810 125.810 125.150 0.660 RESID 80 (V): HA 4.690 4.690 5.160 -0.470 RESID 80 (V): C 175.270 175.270 174.019 1.251 RESID 80 (V): CA 60.670 60.670 58.664 2.006 RESID 80 (V): CB 35.970 35.970 34.657 1.313 RESID 80 (V): H 7.860 7.860 8.248 -0.388 RESID 81 (L): N 110.550 110.550 125.348 -14.798 RESID 81 (L): HA 4.490 4.490 4.817 -0.327 RESID 81 (L): C 173.930 173.930 175.172 -1.242 RESID 81 (L): CA 54.410 54.410 54.251 0.159 RESID 81 (L): CB 45.100 45.100 44.281 0.819 RESID 81 (L): H 8.790 8.790 8.935 -0.145 RESID 82 (E): N 111.070 111.070 127.115 -16.045 RESID 82 (E): HA 5.460 5.460 5.309 0.151 RESID 82 (E): C 175.440 175.440 175.388 0.052 RESID 82 (E): CA 56.010 56.010 55.444 0.566 RESID 82 (E): CB 32.100 32.100 31.671 0.429 RESID 82 (E): H 8.750 8.750 8.754 -0.004 RESID 83 (V): N 119.980 119.980 118.328 1.652 RESID 83 (V): HA 4.950 4.950 4.758 0.192 RESID 83 (V): C 172.120 172.120 173.397 -1.277 RESID 83 (V): CA 58.760 58.760 58.271 0.489 RESID 83 (V): CB 34.570 34.570 33.824 0.746 RESID 83 (V): H 9.390 9.390 9.131 0.259 RESID 84 (P): HA 4.740 4.740 4.498 0.242 RESID 84 (P): C 178.300 178.300 178.158 0.142 RESID 84 (P): CA 63.330 63.330 62.336 0.994 RESID 84 (P): CB 33.430 33.430 32.394 1.036 RESID 85 (V): N 122.390 122.390 121.023 1.367 RESID 85 (V): HA 3.320 3.320 3.824 -0.504 RESID 85 (V): C 174.190 174.190 176.808 -2.618 RESID 85 (V): CA 66.540 66.540 64.383 2.157 RESID 85 (V): CB 32.970 32.970 31.938 1.032 RESID 85 (V): H 7.240 7.240 8.701 -1.461 RESID 86 (S): N 125.590 125.590 113.453 12.137 RESID 86 (S): HA 4.020 4.020 4.281 -0.261 RESID 86 (S): C 176.940 176.940 175.114 1.826 RESID 86 (S): CA 60.200 60.200 60.674 -0.474 RESID 86 (S): CB 64.060 64.060 63.223 0.837 RESID 86 (S): H 7.600 7.600 8.170 -0.570 RESID 87 (A): N 125.200 125.200 124.591 0.609 RESID 87 (A): HA 4.280 4.280 4.345 -0.065 RESID 87 (A): C 177.370 177.370 176.359 1.011 RESID 87 (A): CA 57.600 57.600 55.992 1.608 RESID 87 (A): CB 16.620 16.620 16.745 -0.125 RESID 87 (A): H 7.870 7.870 7.597 0.273 RESID 88 (P): HA 4.000 4.000 4.337 -0.337 RESID 88 (P): C 175.090 175.090 176.996 -1.906 RESID 88 (P): CA 65.410 65.410 64.534 0.876 RESID 88 (P): CB 32.130 32.130 31.048 1.082 RESID 89 (I): N 114.700 114.700 116.100 -1.400 RESID 89 (I): HA 3.310 3.310 3.740 -0.430 RESID 89 (I): C 177.850 177.850 176.699 1.151 RESID 89 (I): CA 66.320 66.320 63.591 2.729 RESID 89 (I): CB 38.790 38.790 38.148 0.642 RESID 89 (I): H 6.300 6.300 7.320 -1.020 RESID 90 (K): N 118.530 118.530 117.900 0.630 RESID 90 (K): HA 4.060 4.060 4.306 -0.246 RESID 90 (K): C 177.390 177.390 177.192 0.198 RESID 90 (K): CA 59.710 59.710 57.219 2.491 RESID 90 (K): CB 33.940 33.940 34.141 -0.201 RESID 90 (K): H 7.440 7.440 7.857 -0.417 RESID 91 (D): N 114.670 114.670 118.785 -4.115 RESID 91 (D): HA 4.530 4.530 4.743 -0.213 RESID 91 (D): C 174.350 174.350 176.143 -1.793 RESID 91 (D): CA 55.120 55.120 52.362 2.758 RESID 91 (D): CB 41.530 41.530 40.358 1.172 RESID 91 (D): H 7.700 7.700 7.858 -0.158 RESID 92 (A): N 111.350 111.350 123.314 -11.964 RESID 92 (A): HA 3.830 3.830 3.933 -0.103 RESID 92 (A): C 169.330 169.330 179.177 -9.847 RESID 92 (A): CA 57.220 57.220 55.150 2.070 RESID 92 (A): CB 20.700 20.700 18.598 2.102 RESID 92 (A): H 8.860 8.860 7.665 1.195 RESID 93 (E): N 117.860 117.860 117.723 0.137 RESID 93 (E): HA 3.860 3.860 3.916 -0.056 RESID 93 (E): C 177.970 177.970 179.046 -1.076 RESID 93 (E): CA 61.240 61.240 59.516 1.724 RESID 93 (E): CB 30.570 30.570 29.089 1.481 RESID 93 (E): H 8.520 8.520 8.749 -0.229 RESID 94 (K): N 119.790 119.790 120.023 -0.233 RESID 94 (K): HA 3.930 3.930 4.057 -0.127 RESID 94 (K): C 169.840 169.840 179.068 -9.228 RESID 94 (K): CA 60.600 60.600 59.278 1.322 RESID 94 (K): CB 33.550 33.550 32.454 1.096 RESID 94 (K): H 7.670 7.670 7.630 0.040 RESID 95 (V): N 118.850 118.850 120.048 -1.198 RESID 95 (V): HA 3.590 3.590 3.568 0.022 RESID 95 (V): C 176.620 176.620 178.091 -1.471 RESID 95 (V): CA 67.220 67.220 66.490 0.730 RESID 95 (V): CB 32.880 32.880 31.540 1.340 RESID 95 (V): H 7.150 7.150 7.630 -0.480 RESID 96 (I): N 119.120 119.120 120.156 -1.036 RESID 96 (I): HA 3.380 3.380 3.528 -0.148 RESID 96 (I): C 177.750 177.750 177.916 -0.166 RESID 96 (I): CA 67.190 67.190 65.708 1.482 RESID 96 (I): CB 38.440 38.440 37.479 0.961 RESID 96 (I): H 8.380 8.380 8.532 -0.152 RESID 97 (N): N 117.000 117.000 118.372 -1.372 RESID 97 (N): HA 4.420 4.420 4.410 0.010 RESID 97 (N): C 178.380 178.380 177.702 0.678 RESID 97 (N): CA 57.430 57.430 56.734 0.696 RESID 97 (N): CB 39.030 39.030 38.392 0.638 RESID 97 (N): H 8.730 8.730 7.994 0.736 RESID 98 (A): N 123.790 123.790 122.532 1.258 RESID 98 (A): HA 4.100 4.100 4.139 -0.039 RESID 98 (A): C 169.600 169.600 178.702 -9.102 RESID 98 (A): CA 55.890 55.890 54.840 1.050 RESID 98 (A): CB 18.850 18.850 18.296 0.554 RESID 98 (A): H 7.950 7.950 8.434 -0.484 RESID 99 (A): N 122.120 122.120 120.150 1.970 RESID 99 (A): HA 3.930 3.930 4.061 -0.131 RESID 99 (A): C 178.700 178.700 180.097 -1.397 RESID 99 (A): CA 55.920 55.920 54.464 1.456 RESID 99 (A): CB 18.960 18.960 18.905 0.055 RESID 99 (A): H 7.930 7.930 7.532 0.398 RESID 100 (L): N 115.870 115.870 119.847 -3.977 RESID 100 (L): HA 3.900 3.900 3.953 -0.053 RESID 100 (L): C 169.150 169.150 178.687 -9.537 RESID 100 (L): CA 58.140 58.140 57.630 0.510 RESID 100 (L): CB 41.730 41.730 41.552 0.178 RESID 100 (L): H 8.220 8.220 8.261 -0.041 RESID 101 (A): N 120.410 120.410 120.687 -0.277 RESID 101 (A): HA 4.100 4.100 4.054 0.046 RESID 101 (A): C 169.730 169.730 179.223 -9.493 RESID 101 (A): CA 55.680 55.680 54.801 0.879 RESID 101 (A): CB 18.860 18.860 18.050 0.810 RESID 101 (A): H 7.970 7.970 8.373 -0.403 RESID 102 (L): N 115.090 115.090 117.441 -2.351 RESID 102 (L): HA 4.120 4.120 4.146 -0.026 RESID 102 (L): C 169.060 169.060 178.773 -9.713 RESID 102 (L): CA 57.870 57.870 57.520 0.350 RESID 102 (L): CB 43.730 43.730 42.189 1.541 RESID 102 (L): H 7.330 7.330 7.424 -0.094 RESID 103 (I): N 110.170 110.170 113.011 -2.841 RESID 103 (I): HA 4.430 4.430 4.182 0.248 RESID 103 (I): C 176.670 176.670 177.057 -0.387 RESID 103 (I): CA 62.520 62.520 62.830 -0.310 RESID 103 (I): CB 40.020 40.020 38.558 1.462 RESID 103 (I): H 7.140 7.140 7.641 -0.501 RESID 104 (D): N 122.560 122.560 120.493 2.067 RESID 104 (D): HA 4.650 4.650 4.730 -0.080 RESID 104 (D): C 176.670 176.670 176.140 0.530 RESID 104 (D): CA 56.220 56.220 54.902 1.318 RESID 104 (D): CB 42.080 42.080 41.509 0.571 RESID 104 (D): H 8.000 8.000 8.180 -0.180 RESID 105 (E): N 120.750 120.750 115.753 4.997 RESID 105 (E): HA 4.300 4.300 3.984 0.316 RESID 105 (E): C 175.470 175.470 174.987 0.483 RESID 105 (E): CA 57.640 57.640 57.707 -0.067 RESID 105 (E): CB 30.870 30.870 27.522 3.348 RESID 105 (E): H 8.030 8.030 8.005 0.025 N HA C CA CB H RESID 3 (R): -4.856 0.221 1.371 -1.088 -3.790 -0.101 RESID 4 (K): -4.575 -0.204 -1.320 1.749 1.423 0.211 RESID 5 (I): -1.617 -0.273 0.706 0.791 1.419 -0.012 RESID 6 (I): -5.157 0.149 -0.249 2.247 4.362 -0.239 RESID 7 (A): -8.067 0.606 -1.604 1.309 3.507 -0.100 RESID 8 (V): -5.480 0.434 0.177 0.721 2.823 0.328 RESID 9 (T): -1.920 -0.015 -0.330 0.120 0.933 -0.382 RESID 10 (A): -6.390 0.021 -0.241 2.934 1.604 -0.982 RESID 11 (C): -0.805 0.494 0.482 -0.841 -0.284 -0.411 RESID 12 (A): -17.110 -0.158 -9.578 1.047 1.292 1.864 RESID 13 (T): -4.666 0.319 -0.787 -2.363 1.499 -0.126 RESID 14 (G): 2.009 ----- -1.247 2.573 ----- 0.268 RESID 15 (V): -2.609 0.189 -0.163 -0.189 2.327 -0.481 RESID 16 (A): -0.325 0.088 -8.882 1.622 0.950 0.198 RESID 17 (H): ----- 0.045 -0.481 0.581 1.847 ----- RESID 18 (T): -1.300 -0.512 0.426 0.126 0.774 -0.233 RESID 19 (Y): -1.485 0.088 1.058 -0.682 -0.109 -0.465 RESID 20 (M): 0.687 0.013 -8.404 2.828 2.308 0.208 RESID 21 (A): 0.306 -0.056 -0.493 1.295 1.563 0.050 RESID 22 (A): -0.110 -0.037 -10.691 1.898 1.269 -0.208 RESID 23 (Q): -1.040 -0.070 0.390 1.476 1.213 0.596 RESID 24 (A): -1.804 0.116 -8.078 1.017 1.176 -0.326 RESID 25 (L): -1.161 -0.182 -0.342 1.428 1.553 -0.612 RESID 26 (K): -0.601 -0.027 -9.306 1.538 1.301 0.398 RESID 27 (K): 1.652 -0.006 -9.493 1.376 1.338 0.096 RESID 28 (G): 18.309 ----- -1.199 0.823 ----- 0.176 RESID 29 (A): -2.120 -0.277 -10.727 2.000 0.421 0.144 RESID 30 (K): -1.141 0.065 -8.668 1.690 1.145 -0.518 RESID 31 (K): 1.480 -0.050 -0.201 1.584 1.076 0.088 RESID 32 (M): 0.182 -0.374 -0.511 3.263 5.055 -0.070 RESID 33 (G): 15.986 ----- 0.092 1.213 ----- 0.071 RESID 34 (N): -1.613 0.096 -1.914 -0.040 1.953 -0.087 RESID 35 (L): -0.456 -0.013 -0.337 1.194 1.687 0.019 RESID 36 (I): -4.896 0.926 -2.357 -0.128 3.671 -0.207 RESID 37 (K): -3.403 -0.109 0.168 2.489 3.524 -1.843 RESID 38 (V): -2.248 -0.117 -0.192 1.929 1.212 0.088 RESID 39 (E): -14.031 0.022 0.485 1.175 0.960 0.134 RESID 40 (T): -5.778 0.020 -0.317 -0.869 1.799 -0.305 RESID 41 (Q): -6.841 -0.094 -0.842 0.807 -1.542 -0.487 RESID 42 (G): 3.087 ----- 1.601 0.235 ----- -0.670 RESID 43 (A): -1.876 -0.589 -8.408 4.977 2.108 0.364 RESID 44 (T): 6.642 0.390 -0.102 -2.261 2.131 -0.589 RESID 45 (G): 0.757 ----- -0.058 1.519 ----- -0.359 RESID 46 (I): 1.622 0.170 0.304 1.423 0.639 0.003 RESID 47 (E): -17.765 0.481 -1.656 -2.460 2.862 -0.129 RESID 48 (N): 2.577 -0.673 -0.515 2.453 -0.536 0.893 RESID 49 (E): -9.134 -0.461 1.695 1.209 2.111 -0.923 RESID 50 (L): -19.200 0.244 0.115 1.236 1.820 -0.164 RESID 51 (T): 0.371 0.144 -0.342 0.329 2.747 0.514 RESID 52 (E): -0.900 0.025 0.166 1.045 0.900 0.054 RESID 53 (K): -0.529 -0.000 -0.341 1.092 1.043 -0.160 RESID 54 (D): -1.667 -0.142 -9.790 0.734 2.496 -0.363 RESID 55 (V): 0.052 -0.094 -0.025 1.103 1.522 0.119 RESID 56 (N): 0.184 -0.080 -0.395 1.445 1.080 0.441 RESID 57 (I): -3.781 0.045 0.313 -0.530 1.527 -0.152 RESID 58 (G): 18.212 ----- -1.203 2.264 ----- -0.200 RESID 59 (E): -2.110 -0.052 -0.496 1.554 2.546 0.691 RESID 60 (V): 0.712 -0.164 -4.666 -0.315 2.030 0.282 RESID 61 (V): 2.909 -0.120 -0.734 -0.109 0.737 -0.621 RESID 62 (I): -0.387 0.105 0.772 0.660 1.702 0.155 RESID 63 (F): -17.052 0.411 -0.725 -2.575 -0.613 0.326 RESID 64 (A): -16.224 -0.180 -0.839 0.679 0.110 -0.029 RESID 65 (V): -9.071 1.027 1.283 -1.448 3.430 0.404 RESID 66 (D): -4.469 -0.065 -0.439 -0.709 0.069 -1.341 RESID 67 (T): -1.681 -0.067 -0.398 -1.046 -0.888 -0.484 RESID 68 (K): 0.299 -0.168 0.604 1.669 1.192 -0.699 RESID 69 (V): 3.019 -1.180 -0.261 3.659 1.078 0.082 RESID 70 (R): -17.266 -0.009 -0.638 -1.233 1.088 0.675 RESID 71 (N): 4.191 0.012 0.718 0.209 -0.879 0.433 RESID 72 (K): -0.595 -0.532 -0.051 0.780 1.067 0.735 RESID 73 (E): 4.940 0.134 -1.430 1.119 -0.944 2.157 RESID 74 (R): -0.333 -0.394 0.105 0.976 2.663 -1.212 RESID 75 (F): -4.173 -0.398 -0.873 -0.441 0.887 0.232 RESID 76 (D): -0.376 -0.236 -0.552 1.395 -0.090 -0.359 RESID 77 (G): 2.885 ----- 0.352 1.385 ----- 0.243 RESID 78 (K): -1.932 -0.057 0.941 -0.863 -3.313 0.168 RESID 79 (V): 1.463 -0.535 0.129 3.293 0.372 0.023 RESID 80 (V): 0.660 -0.470 1.251 2.006 1.313 -0.388 RESID 81 (L): -14.798 -0.327 -1.242 0.159 0.819 -0.145 RESID 82 (E): -16.045 0.151 0.052 0.566 0.429 -0.004 RESID 83 (V): 1.652 0.192 -1.277 0.489 0.746 0.259 RESID 84 (P): ----- 0.242 0.142 0.994 1.036 ----- RESID 85 (V): 1.367 -0.504 -2.618 2.157 1.032 -1.461 RESID 86 (S): 12.137 -0.261 1.826 -0.474 0.837 -0.570 RESID 87 (A): 0.609 -0.065 1.011 1.608 -0.125 0.273 RESID 88 (P): ----- -0.337 -1.906 0.876 1.082 ----- RESID 89 (I): -1.400 -0.430 1.151 2.729 0.642 -1.020 RESID 90 (K): 0.630 -0.246 0.198 2.491 -0.201 -0.417 RESID 91 (D): -4.115 -0.213 -1.793 2.758 1.172 -0.158 RESID 92 (A): -11.964 -0.103 -9.847 2.070 2.102 1.195 RESID 93 (E): 0.137 -0.056 -1.076 1.724 1.481 -0.229 RESID 94 (K): -0.233 -0.127 -9.228 1.322 1.096 0.040 RESID 95 (V): -1.198 0.022 -1.471 0.730 1.340 -0.480 RESID 96 (I): -1.036 -0.148 -0.166 1.482 0.961 -0.152 RESID 97 (N): -1.372 0.010 0.678 0.696 0.638 0.736 RESID 98 (A): 1.258 -0.039 -9.102 1.050 0.554 -0.484 RESID 99 (A): 1.970 -0.131 -1.397 1.456 0.055 0.398 RESID 100 (L): -3.977 -0.053 -9.537 0.510 0.178 -0.041 RESID 101 (A): -0.277 0.046 -9.493 0.879 0.810 -0.403 RESID 102 (L): -2.351 -0.026 -9.713 0.350 1.541 -0.094 RESID 103 (I): -2.841 0.248 -0.387 -0.310 1.462 -0.501 RESID 104 (D): 2.067 -0.080 0.530 1.318 0.571 -0.180 RESID 105 (E): 4.997 0.316 0.483 -0.067 3.348 0.025 DATA CS_STAT_INFO N RMS: 6.736 ppm Count: 101 Average Difference: 1.852 +/- 6.508 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 111 Average Difference: 0.038 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 3.912 ppm Count: 104 Average Difference: 1.753 +/- 3.514 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 104 Average Difference: -0.922 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.759 ppm Count: 97 Average Difference: -1.174 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 101 Average Difference: 0.066 +/- 0.569 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 124.887 -3.937 RESID 2 (K): HA 4.330 4.330 4.757 -0.427 RESID 2 (K): C 176.040 176.040 175.854 0.186 RESID 2 (K): CA 57.850 57.850 54.967 2.883 RESID 2 (K): CB 33.480 33.480 32.255 1.225 RESID 2 (K): H 8.220 8.220 8.456 -0.236 RESID 3 (R): N 120.340 120.340 125.005 -4.665 RESID 3 (R): HA 4.660 4.660 4.190 0.470 RESID 3 (R): C 175.960 175.960 175.922 0.038 RESID 3 (R): CA 53.810 53.810 55.729 -1.919 RESID 3 (R): CB 29.710 29.710 30.602 -0.892 RESID 3 (R): H 8.220 8.220 9.035 -0.815 RESID 4 (K): N 121.540 121.540 128.310 -6.770 RESID 4 (K): HA 4.770 4.770 4.630 0.140 RESID 4 (K): C 174.820 174.820 175.803 -0.983 RESID 4 (K): CA 57.230 57.230 55.506 1.724 RESID 4 (K): CB 33.800 33.800 31.410 2.389 RESID 4 (K): H 8.880 8.880 8.720 0.160 RESID 5 (I): N 125.030 125.030 126.606 -1.576 RESID 5 (I): HA 4.530 4.530 4.803 -0.273 RESID 5 (I): C 175.420 175.420 174.756 0.664 RESID 5 (I): CA 61.120 61.120 60.000 1.120 RESID 5 (I): CB 41.880 41.880 40.520 1.361 RESID 5 (I): H 8.760 8.760 9.078 -0.318 RESID 6 (I): N 119.270 119.270 123.136 -3.866 RESID 6 (I): HA 5.440 5.440 4.974 0.466 RESID 6 (I): C 173.880 173.880 173.800 0.080 RESID 6 (I): CA 60.480 60.480 58.156 2.324 RESID 6 (I): CB 42.120 42.120 38.347 3.772 RESID 6 (I): H 8.110 8.110 7.896 0.214 RESID 7 (A): N 122.330 122.330 129.127 -6.797 RESID 7 (A): HA 5.780 5.780 5.185 0.595 RESID 7 (A): C 173.950 173.950 175.260 -1.310 RESID 7 (A): CA 51.280 51.280 50.315 0.965 RESID 7 (A): CB 25.930 25.930 23.054 2.876 RESID 7 (A): H 8.790 8.790 9.030 -0.240 RESID 8 (V): N 119.860 119.860 122.863 -3.003 RESID 8 (V): HA 5.190 5.190 4.918 0.272 RESID 8 (V): C 175.590 175.590 174.856 0.734 RESID 8 (V): CA 61.340 61.340 61.684 -0.344 RESID 8 (V): CB 36.650 36.650 36.153 0.497 RESID 8 (V): H 8.950 8.950 8.696 0.254 RESID 9 (T): N 116.320 116.320 121.436 -5.116 RESID 9 (T): HA 5.500 5.500 5.315 0.185 RESID 9 (T): C 172.920 172.920 172.385 0.535 RESID 9 (T): CA 59.470 59.470 59.034 0.436 RESID 9 (T): CB 71.510 71.510 70.550 0.960 RESID 9 (T): H 8.860 8.860 9.210 -0.350 RESID 10 (A): N 121.780 121.780 131.063 -9.283 RESID 10 (A): HA 4.800 4.800 4.963 -0.163 RESID 10 (A): C 174.680 174.680 175.664 -0.984 RESID 10 (A): CA 54.300 54.300 51.848 2.452 RESID 10 (A): CB 22.940 22.940 20.712 2.228 RESID 10 (A): H 7.710 7.710 8.456 -0.746 RESID 11 (C): N 121.780 121.780 122.968 -1.188 RESID 11 (C): HA 5.160 5.160 4.663 0.497 RESID 11 (C): C 174.700 174.700 175.821 -1.121 RESID 11 (C): CA 57.150 57.150 57.974 -0.824 RESID 11 (C): CB 30.830 30.830 28.174 2.655 RESID 11 (C): H 8.140 8.140 8.772 -0.632 RESID 12 (A): N 113.900 113.900 123.560 -9.660 RESID 12 (A): HA 4.220 4.220 4.002 0.218 RESID 12 (A): C 168.950 168.950 178.270 -9.320 RESID 12 (A): CA 55.270 55.270 54.610 0.660 RESID 12 (A): CB 20.320 20.320 16.365 3.955 RESID 12 (A): H 10.630 10.630 8.060 2.570 RESID 13 (T): N 109.490 109.490 116.840 -7.350 RESID 13 (T): HA 4.390 4.390 4.035 0.355 RESID 13 (T): C 174.870 174.870 176.125 -1.255 RESID 13 (T): CA 62.910 62.910 65.111 -2.201 RESID 13 (T): CB 70.640 70.640 69.028 1.612 RESID 13 (T): H 8.180 8.180 8.075 0.105 RESID 14 (G): N 111.450 111.450 109.973 1.477 RESID 14 (G): C 173.680 173.680 174.327 -0.647 RESID 14 (G): CA 47.050 47.050 43.900 3.150 RESID 14 (G): H 7.880 7.880 7.863 0.017 RESID 15 (V): N 119.530 119.530 124.148 -4.618 RESID 15 (V): HA 4.110 4.110 3.767 0.343 RESID 15 (V): C 176.860 176.860 176.904 -0.044 RESID 15 (V): CA 64.740 64.740 64.794 -0.054 RESID 15 (V): CB 33.690 33.690 32.335 1.355 RESID 15 (V): H 8.250 8.250 7.463 0.787 RESID 16 (A): N 123.230 123.230 120.529 2.701 RESID 16 (A): HA 4.230 4.230 4.143 0.087 RESID 16 (A): C 170.610 170.610 179.722 -9.112 RESID 16 (A): CA 56.280 56.280 54.894 1.386 RESID 16 (A): CB 19.320 19.320 18.163 1.157 RESID 16 (A): H 8.430 8.430 8.335 0.095 RESID 17 (H): HA 4.380 4.380 4.356 0.024 RESID 17 (H): C 177.260 177.260 178.012 -0.752 RESID 17 (H): CA 60.060 60.060 58.466 1.594 RESID 17 (H): CB 31.990 31.990 29.850 2.140 RESID 18 (T): N 115.830 115.830 117.638 -1.808 RESID 18 (T): HA 3.540 3.540 4.046 -0.506 RESID 18 (T): C 176.690 176.690 176.494 0.196 RESID 18 (T): CA 67.700 67.700 67.225 0.475 RESID 18 (T): CB 69.550 69.550 68.614 0.936 RESID 18 (T): H 7.590 7.590 7.634 -0.044 RESID 19 (Y): N 121.050 121.050 120.274 0.776 RESID 19 (Y): HA 4.340 4.340 4.245 0.095 RESID 19 (Y): C 178.420 178.420 177.911 0.509 RESID 19 (Y): CA 61.220 61.220 61.879 -0.659 RESID 19 (Y): CB 38.400 38.400 37.815 0.585 RESID 19 (Y): H 7.710 7.710 7.660 0.050 RESID 20 (M): N 120.220 120.220 120.588 -0.368 RESID 20 (M): HA 4.160 4.160 4.464 -0.304 RESID 20 (M): C 169.550 169.550 178.165 -8.615 RESID 20 (M): CA 60.050 60.050 57.107 2.943 RESID 20 (M): CB 34.410 34.410 32.485 1.925 RESID 20 (M): H 8.470 8.470 8.041 0.429 RESID 21 (A): N 122.280 122.280 121.660 0.620 RESID 21 (A): HA 3.870 3.870 3.999 -0.129 RESID 21 (A): C 178.630 178.630 179.224 -0.594 RESID 21 (A): CA 56.760 56.760 55.286 1.474 RESID 21 (A): CB 19.690 19.690 18.192 1.498 RESID 21 (A): H 8.490 8.490 8.182 0.308 RESID 22 (A): N 120.240 120.240 121.121 -0.881 RESID 22 (A): HA 3.900 3.900 3.922 -0.022 RESID 22 (A): C 169.200 169.200 179.888 -10.688 RESID 22 (A): CA 56.880 56.880 55.235 1.645 RESID 22 (A): CB 19.560 19.560 18.265 1.295 RESID 22 (A): H 7.660 7.660 7.909 -0.249 RESID 23 (Q): N 116.680 116.680 117.917 -1.237 RESID 23 (Q): HA 3.940 3.940 4.044 -0.104 RESID 23 (Q): C 178.500 178.500 178.394 0.106 RESID 23 (Q): CA 59.550 59.550 58.470 1.080 RESID 23 (Q): CB 29.660 29.660 28.527 1.133 RESID 23 (Q): H 8.430 8.430 8.347 0.083 RESID 24 (A): N 121.760 121.760 123.255 -1.495 RESID 24 (A): HA 4.140 4.140 4.063 0.077 RESID 24 (A): C 171.490 171.490 179.569 -8.079 RESID 24 (A): CA 56.060 56.060 54.939 1.121 RESID 24 (A): CB 19.760 19.760 18.645 1.115 RESID 24 (A): H 8.130 8.130 7.873 0.257 RESID 25 (L): N 118.730 118.730 120.702 -1.972 RESID 25 (L): HA 3.850 3.850 3.997 -0.147 RESID 25 (L): C 177.990 177.990 178.591 -0.601 RESID 25 (L): CA 59.280 59.280 57.971 1.309 RESID 25 (L): CB 43.190 43.190 41.731 1.458 RESID 25 (L): H 8.030 8.030 8.427 -0.397 RESID 26 (K): N 118.850 118.850 118.166 0.684 RESID 26 (K): HA 3.840 3.840 3.932 -0.092 RESID 26 (K): C 169.460 169.460 178.682 -9.222 RESID 26 (K): CA 61.420 61.420 59.450 1.970 RESID 26 (K): CB 33.440 33.440 32.219 1.221 RESID 26 (K): H 8.000 8.000 8.239 -0.239 RESID 27 (K): N 120.350 120.350 119.595 0.755 RESID 27 (K): HA 3.990 3.990 4.058 -0.068 RESID 27 (K): C 169.670 169.670 178.956 -9.286 RESID 27 (K): CA 60.700 60.700 59.418 1.282 RESID 27 (K): CB 33.620 33.620 32.328 1.292 RESID 27 (K): H 8.350 8.350 7.721 0.629 RESID 28 (G): N 125.170 125.170 105.883 19.287 RESID 28 (G): C 174.520 174.520 175.643 -1.123 RESID 28 (G): CA 47.870 47.870 46.613 1.257 RESID 28 (G): H 8.410 8.410 7.897 0.513 RESID 29 (A): N 122.370 122.370 124.578 -2.208 RESID 29 (A): HA 3.820 3.820 4.064 -0.244 RESID 29 (A): C 169.050 169.050 179.134 -10.084 RESID 29 (A): CA 56.840 56.840 54.957 1.883 RESID 29 (A): CB 18.800 18.800 18.195 0.605 RESID 29 (A): H 8.280 8.280 7.624 0.656 RESID 30 (K): N 117.490 117.490 118.103 -0.613 RESID 30 (K): HA 4.130 4.130 4.076 0.054 RESID 30 (K): C 170.330 170.330 178.586 -8.256 RESID 30 (K): CA 60.420 60.420 58.611 1.810 RESID 30 (K): CB 33.230 33.230 32.565 0.665 RESID 30 (K): H 7.720 7.720 7.727 -0.007 RESID 31 (K): N 121.050 121.050 119.941 1.109 RESID 31 (K): HA 4.020 4.020 4.073 -0.053 RESID 31 (K): C 178.160 178.160 178.740 -0.580 RESID 31 (K): CA 60.360 60.360 58.646 1.714 RESID 31 (K): CB 33.380 33.380 32.062 1.318 RESID 31 (K): H 7.930 7.930 7.452 0.478 RESID 32 (M): N 114.620 114.620 113.885 0.735 RESID 32 (M): HA 4.240 4.240 4.521 -0.281 RESID 32 (M): C 175.810 175.810 176.414 -0.604 RESID 32 (M): CA 57.400 57.400 54.938 2.462 RESID 32 (M): CB 37.710 37.710 32.599 5.111 RESID 32 (M): H 7.420 7.420 7.684 -0.264 RESID 33 (G): N 124.900 124.900 108.486 16.414 RESID 33 (G): C 174.340 174.340 173.517 0.823 RESID 33 (G): CA 46.830 46.830 45.302 1.528 RESID 33 (G): H 7.860 7.860 7.887 -0.027 RESID 34 (N): N 116.070 116.070 116.735 -0.665 RESID 34 (N): HA 5.210 5.210 5.315 -0.105 RESID 34 (N): C 173.080 173.080 173.578 -0.498 RESID 34 (N): CA 52.770 52.770 52.190 0.580 RESID 34 (N): CB 42.880 42.880 42.476 0.404 RESID 34 (N): H 8.160 8.160 7.829 0.331 RESID 35 (L): N 121.450 121.450 121.310 0.140 RESID 35 (L): HA 4.620 4.620 4.755 -0.135 RESID 35 (L): C 174.930 174.930 175.223 -0.293 RESID 35 (L): CA 55.150 55.150 53.907 1.243 RESID 35 (L): CB 44.760 44.760 43.921 0.839 RESID 35 (L): H 8.770 8.770 8.134 0.636 RESID 36 (I): N 119.690 119.690 123.436 -3.746 RESID 36 (I): HA 5.660 5.660 5.171 0.489 RESID 36 (I): C 172.620 172.620 174.816 -2.196 RESID 36 (I): CA 59.410 59.410 59.092 0.318 RESID 36 (I): CB 44.340 44.340 41.466 2.874 RESID 36 (I): H 8.390 8.390 8.597 -0.207 RESID 37 (K): N 126.230 126.230 129.324 -3.094 RESID 37 (K): HA 4.590 4.590 4.713 -0.123 RESID 37 (K): C 174.340 174.340 174.647 -0.307 RESID 37 (K): CA 57.050 57.050 53.970 3.080 RESID 37 (K): CB 36.860 36.860 33.011 3.849 RESID 37 (K): H 7.210 7.210 8.991 -1.781 RESID 38 (V): N 124.270 124.270 125.660 -1.390 RESID 38 (V): HA 4.920 4.920 4.807 0.113 RESID 38 (V): C 174.660 174.660 175.814 -1.154 RESID 38 (V): CA 61.420 61.420 61.181 0.238 RESID 38 (V): CB 35.020 35.020 32.630 2.390 RESID 38 (V): H 8.760 8.760 8.703 0.057 RESID 39 (E): N 114.800 114.800 128.563 -13.763 RESID 39 (E): HA 5.020 5.020 4.669 0.351 RESID 39 (E): C 175.680 175.680 175.380 0.300 RESID 39 (E): CA 55.680 55.680 54.597 1.083 RESID 39 (E): CB 33.940 33.940 32.097 1.843 RESID 39 (E): H 9.210 9.210 9.233 -0.023 RESID 40 (T): N 115.120 115.120 119.712 -4.592 RESID 40 (T): HA 5.180 5.180 4.744 0.436 RESID 40 (T): C 174.200 174.200 173.605 0.595 RESID 40 (T): CA 59.710 59.710 60.486 -0.776 RESID 40 (T): CB 71.270 71.270 69.175 2.095 RESID 40 (T): H 8.500 8.500 8.761 -0.261 RESID 41 (Q): N 119.850 119.850 128.577 -8.727 RESID 41 (Q): HA 4.990 4.990 4.803 0.187 RESID 41 (Q): C 175.110 175.110 174.949 0.161 RESID 41 (Q): CA 54.980 54.980 53.977 1.003 RESID 41 (Q): CB 29.780 29.780 30.960 -1.180 RESID 41 (Q): H 8.470 8.470 8.538 -0.068 RESID 42 (G): N 109.530 109.530 113.689 -4.159 RESID 42 (G): C 174.750 174.750 173.031 1.719 RESID 42 (G): CA 45.630 45.630 45.110 0.520 RESID 42 (G): H 7.890 7.890 8.687 -0.797 RESID 43 (A): N 123.850 123.850 122.655 1.195 RESID 43 (A): HA 4.170 4.170 4.535 -0.365 RESID 43 (A): C 169.490 169.490 177.016 -7.526 RESID 43 (A): CA 56.170 56.170 51.935 4.235 RESID 43 (A): CB 19.910 19.910 18.156 1.754 RESID 43 (A): H 8.730 8.730 8.313 0.417 RESID 44 (T): N 122.380 122.380 113.379 9.001 RESID 44 (T): HA 4.390 4.390 3.962 0.428 RESID 44 (T): C 174.260 174.260 174.076 0.184 RESID 44 (T): CA 62.190 62.190 63.679 -1.489 RESID 44 (T): CB 70.080 70.080 68.059 2.021 RESID 44 (T): H 7.950 7.950 8.527 -0.577 RESID 45 (G): N 109.360 109.360 109.656 -0.296 RESID 45 (G): C 172.380 172.380 172.514 -0.134 RESID 45 (G): CA 45.510 45.510 44.431 1.079 RESID 45 (G): H 7.560 7.560 7.934 -0.374 RESID 46 (I): N 122.050 122.050 125.190 -3.140 RESID 46 (I): HA 4.780 4.780 4.623 0.157 RESID 46 (I): C 176.010 176.010 176.424 -0.414 RESID 46 (I): CA 61.950 61.950 60.700 1.250 RESID 46 (I): CB 40.810 40.810 39.253 1.557 RESID 46 (I): H 8.480 8.480 8.506 -0.026 RESID 47 (E): N 109.160 109.160 127.515 -18.355 RESID 47 (E): HA 4.660 4.660 4.366 0.294 RESID 47 (E): C 174.750 174.750 175.794 -1.044 RESID 47 (E): CA 55.940 55.940 56.684 -0.744 RESID 47 (E): CB 33.640 33.640 29.856 3.784 RESID 47 (E): H 9.000 9.000 8.704 0.296 RESID 48 (N): N 120.510 120.510 118.015 2.495 RESID 48 (N): HA 4.230 4.230 4.650 -0.420 RESID 48 (N): C 173.090 173.090 173.777 -0.687 RESID 48 (N): CA 54.770 54.770 53.465 1.305 RESID 48 (N): CB 38.800 38.800 39.461 -0.661 RESID 48 (N): H 8.930 8.930 7.810 1.120 RESID 49 (E): N 114.160 114.160 120.930 -6.770 RESID 49 (E): HA 3.890 3.890 4.267 -0.377 RESID 49 (E): C 177.780 177.780 175.151 2.629 RESID 49 (E): CA 57.870 57.870 57.181 0.689 RESID 49 (E): CB 31.900 31.900 28.764 3.136 RESID 49 (E): H 7.690 7.690 8.366 -0.676 RESID 50 (L): N 109.440 109.440 126.832 -17.392 RESID 50 (L): HA 4.680 4.680 4.265 0.415 RESID 50 (L): C 177.490 177.490 177.913 -0.423 RESID 50 (L): CA 55.520 55.520 55.351 0.169 RESID 50 (L): CB 43.440 43.440 42.271 1.169 RESID 50 (L): H 9.560 9.560 8.416 1.144 RESID 51 (T): N 117.490 117.490 115.369 2.121 RESID 51 (T): HA 4.420 4.420 4.305 0.115 RESID 51 (T): C 175.010 175.010 175.651 -0.641 RESID 51 (T): CA 61.230 61.230 61.474 -0.244 RESID 51 (T): CB 72.860 72.860 70.753 2.107 RESID 51 (T): H 9.380 9.380 8.343 1.037 RESID 52 (E): N 120.490 120.490 123.112 -2.622 RESID 52 (E): HA 3.860 3.860 3.958 -0.098 RESID 52 (E): C 178.660 178.660 178.643 0.017 RESID 52 (E): CA 61.130 61.130 60.654 0.476 RESID 52 (E): CB 30.280 30.280 29.515 0.765 RESID 52 (E): H 8.910 8.910 9.036 -0.126 RESID 53 (K): N 118.660 118.660 119.277 -0.617 RESID 53 (K): HA 4.020 4.020 4.089 -0.069 RESID 53 (K): C 178.190 178.190 178.903 -0.713 RESID 53 (K): CA 60.390 60.390 58.815 1.575 RESID 53 (K): CB 33.210 33.210 32.009 1.201 RESID 53 (K): H 7.890 7.890 8.099 -0.209 RESID 54 (D): N 118.400 118.400 120.587 -2.187 RESID 54 (D): HA 4.200 4.200 4.368 -0.168 RESID 54 (D): C 169.070 169.070 178.826 -9.756 RESID 54 (D): CA 58.300 58.300 57.942 0.358 RESID 54 (D): CB 43.110 43.110 40.858 2.252 RESID 54 (D): H 7.440 7.440 8.216 -0.776 RESID 55 (V): N 118.420 118.420 119.886 -1.466 RESID 55 (V): HA 3.520 3.520 3.861 -0.341 RESID 55 (V): C 176.980 176.980 177.738 -0.758 RESID 55 (V): CA 66.950 66.950 66.544 0.406 RESID 55 (V): CB 32.360 32.360 31.261 1.099 RESID 55 (V): H 8.150 8.150 8.481 -0.331 RESID 56 (N): N 117.100 117.100 116.655 0.445 RESID 56 (N): HA 4.410 4.410 4.600 -0.190 RESID 56 (N): C 177.330 177.330 177.360 -0.030 RESID 56 (N): CA 57.170 57.170 55.646 1.524 RESID 56 (N): CB 39.930 39.930 39.231 0.699 RESID 56 (N): H 8.000 8.000 7.583 0.417 RESID 57 (I): N 115.580 115.580 119.127 -3.547 RESID 57 (I): HA 3.950 3.950 3.895 0.055 RESID 57 (I): C 176.980 176.980 176.677 0.303 RESID 57 (I): CA 63.240 63.240 64.137 -0.897 RESID 57 (I): CB 39.890 39.890 38.428 1.462 RESID 57 (I): H 7.600 7.600 7.875 -0.275 RESID 58 (G): N 124.080 124.080 105.561 18.519 RESID 58 (G): C 173.190 173.190 173.409 -0.219 RESID 58 (G): CA 47.110 47.110 44.722 2.388 RESID 58 (G): H 7.630 7.630 7.947 -0.317 RESID 59 (E): N 123.240 123.240 123.253 -0.013 RESID 59 (E): HA 4.240 4.240 4.392 -0.152 RESID 59 (E): C 176.750 176.750 176.414 0.336 RESID 59 (E): CA 59.830 59.830 57.552 2.278 RESID 59 (E): CB 33.100 33.100 31.096 2.004 RESID 59 (E): H 9.350 9.350 8.694 0.656 RESID 60 (V): N 114.370 114.370 118.438 -4.068 RESID 60 (V): HA 4.410 4.410 4.372 0.038 RESID 60 (V): C 170.270 170.270 174.137 -3.867 RESID 60 (V): CA 60.710 60.710 60.648 0.062 RESID 60 (V): CB 35.150 35.150 33.444 1.706 RESID 60 (V): H 7.640 7.640 7.687 -0.047 RESID 61 (V): N 125.780 125.780 126.478 -0.698 RESID 61 (V): HA 4.970 4.970 4.726 0.244 RESID 61 (V): C 174.450 174.450 174.822 -0.372 RESID 61 (V): CA 60.260 60.260 59.362 0.898 RESID 61 (V): CB 34.710 34.710 33.272 1.438 RESID 61 (V): H 8.290 8.290 8.396 -0.106 RESID 62 (I): N 124.740 124.740 125.008 -0.268 RESID 62 (I): HA 4.820 4.820 4.457 0.363 RESID 62 (I): C 175.020 175.020 174.263 0.757 RESID 62 (I): CA 60.490 60.490 60.165 0.325 RESID 62 (I): CB 42.560 42.560 39.902 2.658 RESID 62 (I): H 8.580 8.580 8.472 0.108 RESID 63 (F): N 109.510 109.510 127.627 -18.117 RESID 63 (F): HA 5.490 5.490 5.219 0.271 RESID 63 (F): C 173.600 173.600 174.145 -0.545 RESID 63 (F): CA 53.020 53.020 54.590 -1.569 RESID 63 (F): CB 40.150 40.150 41.160 -1.010 RESID 63 (F): H 9.320 9.320 9.244 0.076 RESID 64 (A): N 112.790 112.790 129.197 -16.407 RESID 64 (A): HA 5.430 5.430 5.633 -0.203 RESID 64 (A): C 175.040 175.040 175.445 -0.405 RESID 64 (A): CA 50.740 50.740 50.167 0.573 RESID 64 (A): CB 19.690 19.690 20.307 -0.617 RESID 64 (A): H 8.840 8.840 8.978 -0.138 RESID 65 (V): N 110.260 110.260 118.108 -7.848 RESID 65 (V): HA 5.690 5.690 4.663 1.027 RESID 65 (V): C 175.380 175.380 173.558 1.822 RESID 65 (V): CA 59.060 59.060 59.828 -0.767 RESID 65 (V): CB 38.800 38.800 35.095 3.705 RESID 65 (V): H 8.080 8.080 7.463 0.617 RESID 66 (D): N 119.250 119.250 118.569 0.681 RESID 66 (D): HA 4.870 4.870 4.931 -0.061 RESID 66 (D): C 175.600 175.600 176.085 -0.485 RESID 66 (D): CA 53.780 53.780 54.424 -0.644 RESID 66 (D): CB 42.910 42.910 43.834 -0.924 RESID 66 (D): H 7.760 7.760 8.815 -1.055 RESID 67 (T): N 112.330 112.330 114.681 -2.351 RESID 67 (T): HA 4.510 4.510 4.635 -0.125 RESID 67 (T): C 172.370 172.370 173.261 -0.891 RESID 67 (T): CA 59.650 59.650 60.321 -0.671 RESID 67 (T): CB 70.230 70.230 69.919 0.311 RESID 67 (T): H 7.070 7.070 7.598 -0.528 RESID 68 (K): N 121.380 121.380 120.875 0.505 RESID 68 (K): HA 4.080 4.080 4.318 -0.238 RESID 68 (K): C 176.250 176.250 175.468 0.782 RESID 68 (K): CA 57.470 57.470 56.097 1.373 RESID 68 (K): CB 34.020 34.020 32.801 1.219 RESID 68 (K): H 7.540 7.540 8.204 -0.664 RESID 69 (V): N 125.310 125.310 120.617 4.693 RESID 69 (V): HA 3.320 3.320 4.210 -0.890 RESID 69 (V): C 175.890 175.890 176.310 -0.420 RESID 69 (V): CA 64.110 64.110 61.015 3.095 RESID 69 (V): CB 33.810 33.810 34.759 -0.949 RESID 69 (V): H 8.320 8.320 8.234 0.086 RESID 70 (R): N 111.240 111.240 125.153 -13.913 RESID 70 (R): HA 4.160 4.160 4.278 -0.118 RESID 70 (R): C 177.030 177.030 177.349 -0.319 RESID 70 (R): CA 57.630 57.630 58.324 -0.694 RESID 70 (R): CB 31.440 31.440 30.541 0.898 RESID 70 (R): H 9.580 9.580 8.741 0.839 RESID 71 (N): N 120.660 120.660 117.526 3.134 RESID 71 (N): HA 4.670 4.670 4.519 0.151 RESID 71 (N): C 177.530 177.530 175.835 1.695 RESID 71 (N): CA 54.770 54.770 54.653 0.117 RESID 71 (N): CB 37.130 37.130 38.506 -1.376 RESID 71 (N): H 9.170 9.170 8.664 0.506 RESID 72 (K): N 120.730 120.730 119.242 1.488 RESID 72 (K): HA 4.010 4.010 4.370 -0.360 RESID 72 (K): C 177.790 177.790 178.108 -0.318 RESID 72 (K): CA 59.910 59.910 59.837 0.073 RESID 72 (K): CB 33.260 33.260 32.303 0.957 RESID 72 (K): H 8.400 8.400 7.319 1.081 RESID 73 (E): N 122.670 122.670 117.027 5.643 RESID 73 (E): HA 4.160 4.160 4.107 0.053 RESID 73 (E): C 177.620 177.620 178.830 -1.210 RESID 73 (E): CA 60.380 60.380 58.721 1.659 RESID 73 (E): CB 28.660 28.660 28.703 -0.043 RESID 73 (E): H 9.960 9.960 8.575 1.385 RESID 74 (R): N 117.370 117.370 119.695 -2.325 RESID 74 (R): HA 3.770 3.770 4.024 -0.254 RESID 74 (R): C 177.380 177.380 177.627 -0.247 RESID 74 (R): CA 59.010 59.010 58.302 0.708 RESID 74 (R): CB 32.720 32.720 30.061 2.659 RESID 74 (R): H 6.830 6.830 7.512 -0.682 RESID 75 (F): N 112.920 112.920 113.515 -0.595 RESID 75 (F): HA 4.280 4.280 4.702 -0.422 RESID 75 (F): C 174.870 174.870 176.198 -1.328 RESID 75 (F): CA 57.370 57.370 55.518 1.852 RESID 75 (F): CB 39.380 39.380 38.154 1.226 RESID 75 (F): H 7.670 7.670 7.143 0.527 RESID 76 (D): N 121.780 121.780 122.414 -0.634 RESID 76 (D): HA 4.380 4.380 4.611 -0.231 RESID 76 (D): C 177.380 177.380 177.426 -0.046 RESID 76 (D): CA 57.700 57.700 56.623 1.077 RESID 76 (D): CB 41.270 41.270 41.230 0.040 RESID 76 (D): H 7.210 7.210 7.540 -0.330 RESID 77 (G): N 111.910 111.910 107.822 4.088 RESID 77 (G): C 174.310 174.310 174.121 0.189 RESID 77 (G): CA 46.290 46.290 45.032 1.258 RESID 77 (G): H 8.920 8.920 8.580 0.340 RESID 78 (K): N 117.910 117.910 119.721 -1.811 RESID 78 (K): HA 4.540 4.540 4.757 -0.217 RESID 78 (K): C 175.910 175.910 175.438 0.472 RESID 78 (K): CA 53.410 53.410 54.536 -1.126 RESID 78 (K): CB 32.780 32.780 35.608 -2.828 RESID 78 (K): H 7.700 7.700 7.428 0.272 RESID 79 (V): N 124.500 124.500 120.365 4.135 RESID 79 (V): HA 3.850 3.850 4.184 -0.334 RESID 79 (V): C 174.140 174.140 174.416 -0.276 RESID 79 (V): CA 64.810 64.810 62.150 2.660 RESID 79 (V): CB 32.390 32.390 32.164 0.226 RESID 79 (V): H 8.890 8.890 8.632 0.258 RESID 80 (V): N 125.810 125.810 126.948 -1.138 RESID 80 (V): HA 4.690 4.690 4.698 -0.008 RESID 80 (V): C 175.270 175.270 174.060 1.210 RESID 80 (V): CA 60.670 60.670 60.344 0.326 RESID 80 (V): CB 35.970 35.970 35.645 0.325 RESID 80 (V): H 7.860 7.860 8.254 -0.394 RESID 81 (L): N 110.550 110.550 129.324 -18.774 RESID 81 (L): HA 4.490 4.490 4.769 -0.279 RESID 81 (L): C 173.930 173.930 174.873 -0.943 RESID 81 (L): CA 54.410 54.410 53.834 0.576 RESID 81 (L): CB 45.100 45.100 44.416 0.683 RESID 81 (L): H 8.790 8.790 8.984 -0.194 RESID 82 (E): N 111.070 111.070 128.526 -17.456 RESID 82 (E): HA 5.460 5.460 4.884 0.576 RESID 82 (E): C 175.440 175.440 175.456 -0.016 RESID 82 (E): CA 56.010 56.010 55.205 0.805 RESID 82 (E): CB 32.100 32.100 30.898 1.202 RESID 82 (E): H 8.750 8.750 8.737 0.013 RESID 83 (V): N 119.980 119.980 122.492 -2.512 RESID 83 (V): HA 4.950 4.950 4.712 0.238 RESID 83 (V): C 172.120 172.120 173.518 -1.398 RESID 83 (V): CA 58.760 58.760 58.196 0.564 RESID 83 (V): CB 34.570 34.570 32.790 1.780 RESID 83 (V): H 9.390 9.390 8.852 0.538 RESID 84 (P): HA 4.740 4.740 4.453 0.287 RESID 84 (P): C 178.300 178.300 178.008 0.292 RESID 84 (P): CA 63.330 63.330 62.788 0.542 RESID 84 (P): CB 33.430 33.430 32.098 1.332 RESID 85 (V): N 122.390 122.390 122.107 0.283 RESID 85 (V): HA 3.320 3.320 3.761 -0.441 RESID 85 (V): C 174.190 174.190 176.048 -1.858 RESID 85 (V): CA 66.540 66.540 64.041 2.499 RESID 85 (V): CB 32.970 32.970 31.966 1.004 RESID 85 (V): H 7.240 7.240 8.571 -1.331 RESID 86 (S): N 125.590 125.590 113.267 12.323 RESID 86 (S): HA 4.020 4.020 4.128 -0.108 RESID 86 (S): C 176.940 176.940 176.026 0.914 RESID 86 (S): CA 60.200 60.200 61.256 -1.056 RESID 86 (S): CB 64.060 64.060 62.692 1.368 RESID 86 (S): H 7.600 7.600 8.049 -0.449 RESID 87 (A): N 125.200 125.200 124.612 0.588 RESID 87 (A): HA 4.280 4.280 4.264 0.016 RESID 87 (A): C 177.370 177.370 175.845 1.525 RESID 87 (A): CA 57.600 57.600 56.008 1.592 RESID 87 (A): CB 16.620 16.620 16.709 -0.089 RESID 87 (A): H 7.870 7.870 7.928 -0.058 RESID 88 (P): HA 4.000 4.000 4.443 -0.443 RESID 88 (P): C 175.090 175.090 176.690 -1.600 RESID 88 (P): CA 65.410 65.410 63.661 1.749 RESID 88 (P): CB 32.130 32.130 30.881 1.249 RESID 89 (I): N 114.700 114.700 118.932 -4.232 RESID 89 (I): HA 3.310 3.310 3.966 -0.656 RESID 89 (I): C 177.850 177.850 177.593 0.257 RESID 89 (I): CA 66.320 66.320 63.734 2.586 RESID 89 (I): CB 38.790 38.790 38.335 0.455 RESID 89 (I): H 6.300 6.300 7.197 -0.897 RESID 90 (K): N 118.530 118.530 117.206 1.324 RESID 90 (K): HA 4.060 4.060 4.349 -0.289 RESID 90 (K): C 177.390 177.390 177.015 0.375 RESID 90 (K): CA 59.710 59.710 57.339 2.371 RESID 90 (K): CB 33.940 33.940 33.278 0.662 RESID 90 (K): H 7.440 7.440 8.114 -0.674 RESID 91 (D): N 114.670 114.670 119.378 -4.708 RESID 91 (D): HA 4.530 4.530 4.908 -0.378 RESID 91 (D): C 174.350 174.350 175.730 -1.380 RESID 91 (D): CA 55.120 55.120 53.571 1.549 RESID 91 (D): CB 41.530 41.530 41.694 -0.164 RESID 91 (D): H 7.700 7.700 7.595 0.105 RESID 92 (A): N 111.350 111.350 122.938 -11.588 RESID 92 (A): HA 3.830 3.830 3.931 -0.101 RESID 92 (A): C 169.330 169.330 178.991 -9.661 RESID 92 (A): CA 57.220 57.220 55.802 1.418 RESID 92 (A): CB 20.700 20.700 18.732 1.968 RESID 92 (A): H 8.860 8.860 8.310 0.550 RESID 93 (E): N 117.860 117.860 117.277 0.583 RESID 93 (E): HA 3.860 3.860 3.933 -0.073 RESID 93 (E): C 177.970 177.970 178.494 -0.524 RESID 93 (E): CA 61.240 61.240 59.787 1.453 RESID 93 (E): CB 30.570 30.570 28.874 1.696 RESID 93 (E): H 8.520 8.520 8.767 -0.247 RESID 94 (K): N 119.790 119.790 119.374 0.416 RESID 94 (K): HA 3.930 3.930 4.105 -0.175 RESID 94 (K): C 169.840 169.840 179.019 -9.179 RESID 94 (K): CA 60.600 60.600 58.865 1.735 RESID 94 (K): CB 33.550 33.550 31.749 1.801 RESID 94 (K): H 7.670 7.670 7.281 0.389 RESID 95 (V): N 118.850 118.850 120.260 -1.410 RESID 95 (V): HA 3.590 3.590 3.698 -0.108 RESID 95 (V): C 176.620 176.620 178.238 -1.618 RESID 95 (V): CA 67.220 67.220 66.299 0.921 RESID 95 (V): CB 32.880 32.880 30.914 1.966 RESID 95 (V): H 7.150 7.150 8.115 -0.965 RESID 96 (I): N 119.120 119.120 120.674 -1.554 RESID 96 (I): HA 3.380 3.380 3.530 -0.150 RESID 96 (I): C 177.750 177.750 178.154 -0.404 RESID 96 (I): CA 67.190 67.190 65.607 1.583 RESID 96 (I): CB 38.440 38.440 37.396 1.044 RESID 96 (I): H 8.380 8.380 8.017 0.363 RESID 97 (N): N 117.000 117.000 118.227 -1.227 RESID 97 (N): HA 4.420 4.420 4.460 -0.040 RESID 97 (N): C 178.380 178.380 177.752 0.628 RESID 97 (N): CA 57.430 57.430 56.118 1.312 RESID 97 (N): CB 39.030 39.030 37.942 1.088 RESID 97 (N): H 8.730 8.730 8.114 0.616 RESID 98 (A): N 123.790 123.790 123.026 0.764 RESID 98 (A): HA 4.100 4.100 4.003 0.097 RESID 98 (A): C 169.600 169.600 178.950 -9.350 RESID 98 (A): CA 55.890 55.890 54.866 1.024 RESID 98 (A): CB 18.850 18.850 18.457 0.393 RESID 98 (A): H 7.950 7.950 8.427 -0.477 RESID 99 (A): N 122.120 122.120 121.238 0.882 RESID 99 (A): HA 3.930 3.930 3.964 -0.034 RESID 99 (A): C 178.700 178.700 179.532 -0.832 RESID 99 (A): CA 55.920 55.920 54.941 0.978 RESID 99 (A): CB 18.960 18.960 18.463 0.497 RESID 99 (A): H 7.930 7.930 8.066 -0.136 RESID 100 (L): N 115.870 115.870 117.433 -1.563 RESID 100 (L): HA 3.900 3.900 4.011 -0.111 RESID 100 (L): C 169.150 169.150 178.216 -9.066 RESID 100 (L): CA 58.140 58.140 57.044 1.095 RESID 100 (L): CB 41.730 41.730 41.697 0.033 RESID 100 (L): H 8.220 8.220 7.617 0.603 RESID 101 (A): N 120.410 120.410 120.311 0.099 RESID 101 (A): HA 4.100 4.100 4.066 0.034 RESID 101 (A): C 169.730 169.730 179.616 -9.886 RESID 101 (A): CA 55.680 55.680 54.406 1.274 RESID 101 (A): CB 18.860 18.860 18.957 -0.097 RESID 101 (A): H 7.970 7.970 7.429 0.541 RESID 102 (L): N 115.090 115.090 118.366 -3.276 RESID 102 (L): HA 4.120 4.120 4.023 0.097 RESID 102 (L): C 169.060 169.060 178.606 -9.546 RESID 102 (L): CA 57.870 57.870 57.489 0.381 RESID 102 (L): CB 43.730 43.730 42.114 1.616 RESID 102 (L): H 7.330 7.330 7.584 -0.254 RESID 103 (I): N 110.170 110.170 110.440 -0.270 RESID 103 (I): HA 4.430 4.430 4.273 0.157 RESID 103 (I): C 176.670 176.670 175.029 1.641 RESID 103 (I): CA 62.520 62.520 60.295 2.225 RESID 103 (I): CB 40.020 40.020 38.278 1.742 RESID 103 (I): H 7.140 7.140 7.300 -0.160 RESID 104 (D): N 122.560 122.560 120.325 2.235 RESID 104 (D): HA 4.650 4.650 4.357 0.293 RESID 104 (D): C 176.670 176.670 175.607 1.063 RESID 104 (D): CA 56.220 56.220 55.005 1.215 RESID 104 (D): CB 42.080 42.080 40.825 1.255 RESID 104 (D): H 8.000 8.000 7.465 0.535 RESID 105 (E): N 120.750 120.750 120.878 -0.128 RESID 105 (E): HA 4.300 4.300 4.096 0.204 RESID 105 (E): C 175.470 175.470 175.678 -0.208 RESID 105 (E): CA 57.640 57.640 57.339 0.301 RESID 105 (E): CB 30.870 30.870 29.537 1.333 RESID 105 (E): H 8.030 8.030 8.212 -0.182 N HA C CA CB H RESID 3 (R): -4.665 0.470 0.038 -1.919 -0.892 -0.815 RESID 4 (K): -6.770 0.140 -0.983 1.724 2.389 0.160 RESID 5 (I): -1.576 -0.273 0.664 1.120 1.361 -0.318 RESID 6 (I): -3.866 0.466 0.080 2.324 3.772 0.214 RESID 7 (A): -6.797 0.595 -1.310 0.965 2.876 -0.240 RESID 8 (V): -3.003 0.272 0.734 -0.344 0.497 0.254 RESID 9 (T): -5.116 0.185 0.535 0.436 0.960 -0.350 RESID 10 (A): -9.283 -0.163 -0.984 2.452 2.228 -0.746 RESID 11 (C): -1.188 0.497 -1.121 -0.824 2.655 -0.632 RESID 12 (A): -9.660 0.218 -9.320 0.660 3.955 2.570 RESID 13 (T): -7.350 0.355 -1.255 -2.201 1.612 0.105 RESID 14 (G): 1.477 ----- -0.647 3.150 ----- 0.017 RESID 15 (V): -4.618 0.343 -0.044 -0.054 1.355 0.787 RESID 16 (A): 2.701 0.087 -9.112 1.386 1.157 0.095 RESID 17 (H): ----- 0.024 -0.752 1.594 2.140 ----- RESID 18 (T): -1.808 -0.506 0.196 0.475 0.936 -0.044 RESID 19 (Y): 0.776 0.095 0.509 -0.659 0.585 0.050 RESID 20 (M): -0.368 -0.304 -8.615 2.943 1.925 0.429 RESID 21 (A): 0.620 -0.129 -0.594 1.474 1.498 0.308 RESID 22 (A): -0.881 -0.022 -10.688 1.645 1.295 -0.249 RESID 23 (Q): -1.237 -0.104 0.106 1.080 1.133 0.083 RESID 24 (A): -1.495 0.077 -8.079 1.121 1.115 0.257 RESID 25 (L): -1.972 -0.147 -0.601 1.309 1.458 -0.397 RESID 26 (K): 0.684 -0.092 -9.222 1.970 1.221 -0.239 RESID 27 (K): 0.755 -0.068 -9.286 1.282 1.292 0.629 RESID 28 (G): 19.287 ----- -1.123 1.257 ----- 0.513 RESID 29 (A): -2.208 -0.244 -10.084 1.883 0.605 0.656 RESID 30 (K): -0.613 0.054 -8.256 1.810 0.665 -0.007 RESID 31 (K): 1.109 -0.053 -0.580 1.714 1.318 0.478 RESID 32 (M): 0.735 -0.281 -0.604 2.462 5.111 -0.264 RESID 33 (G): 16.414 ----- 0.823 1.528 ----- -0.027 RESID 34 (N): -0.665 -0.105 -0.498 0.580 0.404 0.331 RESID 35 (L): 0.140 -0.135 -0.293 1.243 0.839 0.636 RESID 36 (I): -3.746 0.489 -2.196 0.318 2.874 -0.207 RESID 37 (K): -3.094 -0.123 -0.307 3.080 3.849 -1.781 RESID 38 (V): -1.390 0.113 -1.154 0.238 2.390 0.057 RESID 39 (E): -13.763 0.351 0.300 1.083 1.843 -0.023 RESID 40 (T): -4.592 0.436 0.595 -0.776 2.095 -0.261 RESID 41 (Q): -8.727 0.187 0.161 1.003 -1.180 -0.068 RESID 42 (G): -4.159 ----- 1.719 0.520 ----- -0.797 RESID 43 (A): 1.195 -0.365 -7.526 4.235 1.754 0.417 RESID 44 (T): 9.001 0.428 0.184 -1.489 2.021 -0.577 RESID 45 (G): -0.296 ----- -0.134 1.079 ----- -0.374 RESID 46 (I): -3.140 0.157 -0.414 1.250 1.557 -0.026 RESID 47 (E): -18.355 0.294 -1.044 -0.744 3.784 0.296 RESID 48 (N): 2.495 -0.420 -0.687 1.305 -0.661 1.120 RESID 49 (E): -6.770 -0.377 2.629 0.689 3.136 -0.676 RESID 50 (L): -17.392 0.415 -0.423 0.169 1.169 1.144 RESID 51 (T): 2.121 0.115 -0.641 -0.244 2.107 1.037 RESID 52 (E): -2.622 -0.098 0.017 0.476 0.765 -0.126 RESID 53 (K): -0.617 -0.069 -0.713 1.575 1.201 -0.209 RESID 54 (D): -2.187 -0.168 -9.756 0.358 2.252 -0.776 RESID 55 (V): -1.466 -0.341 -0.758 0.406 1.099 -0.331 RESID 56 (N): 0.445 -0.190 -0.030 1.524 0.699 0.417 RESID 57 (I): -3.547 0.055 0.303 -0.897 1.462 -0.275 RESID 58 (G): 18.519 ----- -0.219 2.388 ----- -0.317 RESID 59 (E): -0.013 -0.152 0.336 2.278 2.004 0.656 RESID 60 (V): -4.068 0.038 -3.867 0.062 1.706 -0.047 RESID 61 (V): -0.698 0.244 -0.372 0.898 1.438 -0.106 RESID 62 (I): -0.268 0.363 0.757 0.325 2.658 0.108 RESID 63 (F): -18.117 0.271 -0.545 -1.569 -1.010 0.076 RESID 64 (A): -16.407 -0.203 -0.405 0.573 -0.617 -0.138 RESID 65 (V): -7.848 1.027 1.822 -0.767 3.705 0.617 RESID 66 (D): 0.681 -0.061 -0.485 -0.644 -0.924 -1.055 RESID 67 (T): -2.351 -0.125 -0.891 -0.671 0.311 -0.528 RESID 68 (K): 0.505 -0.238 0.782 1.373 1.219 -0.664 RESID 69 (V): 4.693 -0.890 -0.420 3.095 -0.949 0.086 RESID 70 (R): -13.913 -0.118 -0.319 -0.694 0.898 0.839 RESID 71 (N): 3.134 0.151 1.695 0.117 -1.376 0.506 RESID 72 (K): 1.488 -0.360 -0.318 0.073 0.957 1.081 RESID 73 (E): 5.643 0.053 -1.210 1.659 -0.043 1.385 RESID 74 (R): -2.325 -0.254 -0.247 0.708 2.659 -0.682 RESID 75 (F): -0.595 -0.422 -1.328 1.852 1.226 0.527 RESID 76 (D): -0.634 -0.231 -0.046 1.077 0.040 -0.330 RESID 77 (G): 4.088 ----- 0.189 1.258 ----- 0.340 RESID 78 (K): -1.811 -0.217 0.472 -1.126 -2.828 0.272 RESID 79 (V): 4.135 -0.334 -0.276 2.660 0.226 0.258 RESID 80 (V): -1.138 -0.008 1.210 0.326 0.325 -0.394 RESID 81 (L): -18.774 -0.279 -0.943 0.576 0.683 -0.194 RESID 82 (E): -17.456 0.576 -0.016 0.805 1.202 0.013 RESID 83 (V): -2.512 0.238 -1.398 0.564 1.780 0.538 RESID 84 (P): ----- 0.287 0.292 0.542 1.332 ----- RESID 85 (V): 0.283 -0.441 -1.858 2.499 1.004 -1.331 RESID 86 (S): 12.323 -0.108 0.914 -1.056 1.368 -0.449 RESID 87 (A): 0.588 0.016 1.525 1.592 -0.089 -0.058 RESID 88 (P): ----- -0.443 -1.600 1.749 1.249 ----- RESID 89 (I): -4.232 -0.656 0.257 2.586 0.455 -0.897 RESID 90 (K): 1.324 -0.289 0.375 2.371 0.662 -0.674 RESID 91 (D): -4.708 -0.378 -1.380 1.549 -0.164 0.105 RESID 92 (A): -11.588 -0.101 -9.661 1.418 1.968 0.550 RESID 93 (E): 0.583 -0.073 -0.524 1.453 1.696 -0.247 RESID 94 (K): 0.416 -0.175 -9.179 1.735 1.801 0.389 RESID 95 (V): -1.410 -0.108 -1.618 0.921 1.966 -0.965 RESID 96 (I): -1.554 -0.150 -0.404 1.583 1.044 0.363 RESID 97 (N): -1.227 -0.040 0.628 1.312 1.088 0.616 RESID 98 (A): 0.764 0.097 -9.350 1.024 0.393 -0.477 RESID 99 (A): 0.882 -0.034 -0.832 0.978 0.497 -0.136 RESID 100 (L): -1.563 -0.111 -9.066 1.095 0.033 0.603 RESID 101 (A): 0.099 0.034 -9.886 1.274 -0.097 0.541 RESID 102 (L): -3.276 0.097 -9.546 0.381 1.616 -0.254 RESID 103 (I): -0.270 0.157 1.641 2.225 1.742 -0.160 RESID 104 (D): 2.235 0.293 1.063 1.215 1.255 0.535 RESID 105 (E): -0.128 0.204 -0.208 0.301 1.333 -0.182 DATA CS_STAT_INFO N RMS: 6.750 ppm Count: 101 Average Difference: 1.896 +/- 6.511 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 111 Average Difference: 0.012 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 3.845 ppm Count: 104 Average Difference: 1.678 +/- 3.476 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 104 Average Difference: -0.957 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.756 ppm Count: 97 Average Difference: -1.241 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 101 Average Difference: -0.027 +/- 0.604 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 122.635 -1.685 RESID 2 (K): HA 4.330 4.330 4.496 -0.166 RESID 2 (K): C 176.040 176.040 176.208 -0.168 RESID 2 (K): CA 57.850 57.850 56.280 1.570 RESID 2 (K): CB 33.480 33.480 32.592 0.888 RESID 2 (K): H 8.220 8.220 8.208 0.012 RESID 3 (R): N 120.340 120.340 125.180 -4.840 RESID 3 (R): HA 4.660 4.660 4.472 0.188 RESID 3 (R): C 175.960 175.960 174.084 1.876 RESID 3 (R): CA 53.810 53.810 54.641 -0.831 RESID 3 (R): CB 29.710 29.710 33.880 -4.170 RESID 3 (R): H 8.220 8.220 8.437 -0.217 RESID 4 (K): N 121.540 121.540 124.269 -2.729 RESID 4 (K): HA 4.770 4.770 4.842 -0.072 RESID 4 (K): C 174.820 174.820 176.052 -1.232 RESID 4 (K): CA 57.230 57.230 55.709 1.521 RESID 4 (K): CB 33.800 33.800 32.345 1.455 RESID 4 (K): H 8.880 8.880 8.618 0.262 RESID 5 (I): N 125.030 125.030 125.977 -0.947 RESID 5 (I): HA 4.530 4.530 4.734 -0.204 RESID 5 (I): C 175.420 175.420 174.269 1.151 RESID 5 (I): CA 61.120 61.120 60.313 0.807 RESID 5 (I): CB 41.880 41.880 41.579 0.301 RESID 5 (I): H 8.760 8.760 9.180 -0.420 RESID 6 (I): N 119.270 119.270 122.194 -2.924 RESID 6 (I): HA 5.440 5.440 5.075 0.364 RESID 6 (I): C 173.880 173.880 173.721 0.159 RESID 6 (I): CA 60.480 60.480 58.091 2.389 RESID 6 (I): CB 42.120 42.120 39.882 2.238 RESID 6 (I): H 8.110 8.110 8.318 -0.208 RESID 7 (A): N 122.330 122.330 128.015 -5.685 RESID 7 (A): HA 5.780 5.780 4.908 0.872 RESID 7 (A): C 173.950 173.950 175.065 -1.115 RESID 7 (A): CA 51.280 51.280 50.500 0.780 RESID 7 (A): CB 25.930 25.930 22.887 3.043 RESID 7 (A): H 8.790 8.790 8.833 -0.043 RESID 8 (V): N 119.860 119.860 124.240 -4.380 RESID 8 (V): HA 5.190 5.190 4.456 0.734 RESID 8 (V): C 175.590 175.590 175.336 0.254 RESID 8 (V): CA 61.340 61.340 61.269 0.071 RESID 8 (V): CB 36.650 36.650 33.451 3.199 RESID 8 (V): H 8.950 8.950 8.374 0.576 RESID 9 (T): N 116.320 116.320 120.937 -4.617 RESID 9 (T): HA 5.500 5.500 5.212 0.288 RESID 9 (T): C 172.920 172.920 173.434 -0.514 RESID 9 (T): CA 59.470 59.470 59.529 -0.059 RESID 9 (T): CB 71.510 71.510 68.930 2.580 RESID 9 (T): H 8.860 8.860 8.951 -0.091 RESID 10 (A): N 121.780 121.780 129.517 -7.737 RESID 10 (A): HA 4.800 4.800 5.669 -0.869 RESID 10 (A): C 174.680 174.680 175.672 -0.992 RESID 10 (A): CA 54.300 54.300 50.128 4.172 RESID 10 (A): CB 22.940 22.940 22.881 0.059 RESID 10 (A): H 7.710 7.710 9.050 -1.340 RESID 11 (C): N 121.780 121.780 119.583 2.197 RESID 11 (C): HA 5.160 5.160 4.640 0.520 RESID 11 (C): C 174.700 174.700 172.743 1.957 RESID 11 (C): CA 57.150 57.150 59.179 -2.029 RESID 11 (C): CB 30.830 30.830 31.213 -0.383 RESID 11 (C): H 8.140 8.140 8.351 -0.211 RESID 12 (A): N 113.900 113.900 130.451 -16.551 RESID 12 (A): HA 4.220 4.220 4.670 -0.450 RESID 12 (A): C 168.950 168.950 177.834 -8.884 RESID 12 (A): CA 55.270 55.270 52.725 2.545 RESID 12 (A): CB 20.320 20.320 20.240 0.080 RESID 12 (A): H 10.630 10.630 9.351 1.279 RESID 13 (T): N 109.490 109.490 112.593 -3.103 RESID 13 (T): HA 4.390 4.390 4.270 0.120 RESID 13 (T): C 174.870 174.870 176.127 -1.257 RESID 13 (T): CA 62.910 62.910 63.599 -0.689 RESID 13 (T): CB 70.640 70.640 69.852 0.788 RESID 13 (T): H 8.180 8.180 8.145 0.035 RESID 14 (G): N 111.450 111.450 110.894 0.556 RESID 14 (G): C 173.680 173.680 174.375 -0.695 RESID 14 (G): CA 47.050 47.050 44.060 2.990 RESID 14 (G): H 7.880 7.880 7.633 0.247 RESID 15 (V): N 119.530 119.530 125.738 -6.208 RESID 15 (V): HA 4.110 4.110 3.532 0.578 RESID 15 (V): C 176.860 176.860 177.493 -0.633 RESID 15 (V): CA 64.740 64.740 65.428 -0.688 RESID 15 (V): CB 33.690 33.690 31.919 1.771 RESID 15 (V): H 8.250 8.250 8.274 -0.024 RESID 16 (A): N 123.230 123.230 120.581 2.649 RESID 16 (A): HA 4.230 4.230 4.308 -0.078 RESID 16 (A): C 170.610 170.610 179.507 -8.897 RESID 16 (A): CA 56.280 56.280 54.606 1.673 RESID 16 (A): CB 19.320 19.320 18.329 0.990 RESID 16 (A): H 8.430 8.430 8.233 0.197 RESID 17 (H): HA 4.380 4.380 4.315 0.065 RESID 17 (H): C 177.260 177.260 177.528 -0.268 RESID 17 (H): CA 60.060 60.060 58.117 1.943 RESID 17 (H): CB 31.990 31.990 29.778 2.212 RESID 18 (T): N 115.830 115.830 117.034 -1.204 RESID 18 (T): HA 3.540 3.540 3.986 -0.446 RESID 18 (T): C 176.690 176.690 176.194 0.496 RESID 18 (T): CA 67.700 67.700 66.969 0.731 RESID 18 (T): CB 69.550 69.550 68.490 1.060 RESID 18 (T): H 7.590 7.590 7.713 -0.123 RESID 19 (Y): N 121.050 121.050 119.928 1.122 RESID 19 (Y): HA 4.340 4.340 4.426 -0.086 RESID 19 (Y): C 178.420 178.420 177.923 0.497 RESID 19 (Y): CA 61.220 61.220 60.975 0.245 RESID 19 (Y): CB 38.400 38.400 37.316 1.084 RESID 19 (Y): H 7.710 7.710 7.227 0.483 RESID 20 (M): N 120.220 120.220 119.791 0.429 RESID 20 (M): HA 4.160 4.160 4.038 0.122 RESID 20 (M): C 169.550 169.550 178.007 -8.457 RESID 20 (M): CA 60.050 60.050 58.693 1.357 RESID 20 (M): CB 34.410 34.410 32.732 1.678 RESID 20 (M): H 8.470 8.470 8.153 0.317 RESID 21 (A): N 122.280 122.280 121.419 0.861 RESID 21 (A): HA 3.870 3.870 3.958 -0.088 RESID 21 (A): C 178.630 178.630 179.169 -0.539 RESID 21 (A): CA 56.760 56.760 55.265 1.495 RESID 21 (A): CB 19.690 19.690 18.160 1.530 RESID 21 (A): H 8.490 8.490 8.452 0.038 RESID 22 (A): N 120.240 120.240 120.791 -0.551 RESID 22 (A): HA 3.900 3.900 3.960 -0.060 RESID 22 (A): C 169.200 169.200 179.797 -10.597 RESID 22 (A): CA 56.880 56.880 55.147 1.734 RESID 22 (A): CB 19.560 19.560 18.338 1.222 RESID 22 (A): H 7.660 7.660 7.621 0.039 RESID 23 (Q): N 116.680 116.680 118.022 -1.342 RESID 23 (Q): HA 3.940 3.940 4.048 -0.108 RESID 23 (Q): C 178.500 178.500 178.294 0.206 RESID 23 (Q): CA 59.550 59.550 58.471 1.079 RESID 23 (Q): CB 29.660 29.660 28.510 1.150 RESID 23 (Q): H 8.430 8.430 7.943 0.487 RESID 24 (A): N 121.760 121.760 122.976 -1.216 RESID 24 (A): HA 4.140 4.140 4.091 0.049 RESID 24 (A): C 171.490 171.490 179.491 -8.001 RESID 24 (A): CA 56.060 56.060 54.826 1.234 RESID 24 (A): CB 19.760 19.760 18.638 1.122 RESID 24 (A): H 8.130 8.130 8.196 -0.066 RESID 25 (L): N 118.730 118.730 120.418 -1.688 RESID 25 (L): HA 3.850 3.850 4.094 -0.244 RESID 25 (L): C 177.990 177.990 178.584 -0.594 RESID 25 (L): CA 59.280 59.280 57.312 1.968 RESID 25 (L): CB 43.190 43.190 41.625 1.565 RESID 25 (L): H 8.030 8.030 8.187 -0.157 RESID 26 (K): N 118.850 118.850 118.762 0.088 RESID 26 (K): HA 3.840 3.840 3.897 -0.057 RESID 26 (K): C 169.460 169.460 179.131 -9.671 RESID 26 (K): CA 61.420 61.420 59.253 2.167 RESID 26 (K): CB 33.440 33.440 31.521 1.919 RESID 26 (K): H 8.000 8.000 8.361 -0.361 RESID 27 (K): N 120.350 120.350 119.143 1.207 RESID 27 (K): HA 3.990 3.990 4.102 -0.112 RESID 27 (K): C 169.670 169.670 179.124 -9.454 RESID 27 (K): CA 60.700 60.700 58.904 1.796 RESID 27 (K): CB 33.620 33.620 31.979 1.641 RESID 27 (K): H 8.350 8.350 7.480 0.870 RESID 28 (G): N 125.170 125.170 106.397 18.773 RESID 28 (G): C 174.520 174.520 175.935 -1.415 RESID 28 (G): CA 47.870 47.870 46.905 0.965 RESID 28 (G): H 8.410 8.410 7.771 0.639 RESID 29 (A): N 122.370 122.370 124.643 -2.273 RESID 29 (A): HA 3.820 3.820 3.952 -0.132 RESID 29 (A): C 169.050 169.050 178.994 -9.944 RESID 29 (A): CA 56.840 56.840 54.902 1.938 RESID 29 (A): CB 18.800 18.800 18.431 0.368 RESID 29 (A): H 8.280 8.280 8.203 0.077 RESID 30 (K): N 117.490 117.490 118.840 -1.350 RESID 30 (K): HA 4.130 4.130 4.166 -0.036 RESID 30 (K): C 170.330 170.330 178.540 -8.210 RESID 30 (K): CA 60.420 60.420 58.049 2.371 RESID 30 (K): CB 33.230 33.230 32.164 1.066 RESID 30 (K): H 7.720 7.720 8.148 -0.428 RESID 31 (K): N 121.050 121.050 118.792 2.258 RESID 31 (K): HA 4.020 4.020 4.106 -0.086 RESID 31 (K): C 178.160 178.160 177.970 0.190 RESID 31 (K): CA 60.360 60.360 58.893 1.467 RESID 31 (K): CB 33.380 33.380 32.568 0.812 RESID 31 (K): H 7.930 7.930 7.694 0.236 RESID 32 (M): N 114.620 114.620 116.027 -1.407 RESID 32 (M): HA 4.240 4.240 4.554 -0.314 RESID 32 (M): C 175.810 175.810 176.465 -0.655 RESID 32 (M): CA 57.400 57.400 54.661 2.739 RESID 32 (M): CB 37.710 37.710 32.897 4.813 RESID 32 (M): H 7.420 7.420 7.417 0.003 RESID 33 (G): N 124.900 124.900 107.726 17.174 RESID 33 (G): C 174.340 174.340 173.411 0.929 RESID 33 (G): CA 46.830 46.830 45.320 1.510 RESID 33 (G): H 7.860 7.860 8.059 -0.199 RESID 34 (N): N 116.070 116.070 116.815 -0.745 RESID 34 (N): HA 5.210 5.210 5.564 -0.354 RESID 34 (N): C 173.080 173.080 174.000 -0.920 RESID 34 (N): CA 52.770 52.770 51.405 1.365 RESID 34 (N): CB 42.880 42.880 40.555 2.325 RESID 34 (N): H 8.160 8.160 7.752 0.408 RESID 35 (L): N 121.450 121.450 120.258 1.192 RESID 35 (L): HA 4.620 4.620 4.787 -0.167 RESID 35 (L): C 174.930 174.930 175.402 -0.472 RESID 35 (L): CA 55.150 55.150 53.599 1.551 RESID 35 (L): CB 44.760 44.760 42.089 2.671 RESID 35 (L): H 8.770 8.770 8.504 0.266 RESID 36 (I): N 119.690 119.690 123.931 -4.241 RESID 36 (I): HA 5.660 5.660 5.269 0.391 RESID 36 (I): C 172.620 172.620 174.814 -2.194 RESID 36 (I): CA 59.410 59.410 58.880 0.530 RESID 36 (I): CB 44.340 44.340 41.737 2.603 RESID 36 (I): H 8.390 8.390 8.545 -0.155 RESID 37 (K): N 126.230 126.230 129.267 -3.037 RESID 37 (K): HA 4.590 4.590 4.772 -0.182 RESID 37 (K): C 174.340 174.340 174.496 -0.156 RESID 37 (K): CA 57.050 57.050 54.170 2.880 RESID 37 (K): CB 36.860 36.860 33.637 3.223 RESID 37 (K): H 7.210 7.210 8.745 -1.535 RESID 38 (V): N 124.270 124.270 122.331 1.939 RESID 38 (V): HA 4.920 4.920 5.273 -0.353 RESID 38 (V): C 174.660 174.660 175.320 -0.660 RESID 38 (V): CA 61.420 61.420 59.458 1.962 RESID 38 (V): CB 35.020 35.020 33.491 1.529 RESID 38 (V): H 8.760 8.760 8.509 0.251 RESID 39 (E): N 114.800 114.800 126.390 -11.590 RESID 39 (E): HA 5.020 5.020 4.761 0.259 RESID 39 (E): C 175.680 175.680 175.919 -0.239 RESID 39 (E): CA 55.680 55.680 54.985 0.695 RESID 39 (E): CB 33.940 33.940 32.707 1.233 RESID 39 (E): H 9.210 9.210 8.976 0.234 RESID 40 (T): N 115.120 115.120 122.196 -7.076 RESID 40 (T): HA 5.180 5.180 4.781 0.399 RESID 40 (T): C 174.200 174.200 173.683 0.517 RESID 40 (T): CA 59.710 59.710 62.609 -2.899 RESID 40 (T): CB 71.270 71.270 68.385 2.885 RESID 40 (T): H 8.500 8.500 8.465 0.035 RESID 41 (Q): N 119.850 119.850 127.757 -7.907 RESID 41 (Q): HA 4.990 4.990 4.678 0.312 RESID 41 (Q): C 175.110 175.110 175.290 -0.180 RESID 41 (Q): CA 54.980 54.980 53.949 1.031 RESID 41 (Q): CB 29.780 29.780 31.070 -1.290 RESID 41 (Q): H 8.470 8.470 8.797 -0.327 RESID 42 (G): N 109.530 109.530 111.455 -1.925 RESID 42 (G): C 174.750 174.750 174.018 0.732 RESID 42 (G): CA 45.630 45.630 44.368 1.262 RESID 42 (G): H 7.890 7.890 8.793 -0.903 RESID 43 (A): N 123.850 123.850 123.956 -0.106 RESID 43 (A): HA 4.170 4.170 3.843 0.327 RESID 43 (A): C 169.490 169.490 178.272 -8.782 RESID 43 (A): CA 56.170 56.170 54.520 1.650 RESID 43 (A): CB 19.910 19.910 16.903 3.007 RESID 43 (A): H 8.730 8.730 7.949 0.781 RESID 44 (T): N 122.380 122.380 116.014 6.366 RESID 44 (T): HA 4.390 4.390 4.161 0.229 RESID 44 (T): C 174.260 174.260 175.354 -1.094 RESID 44 (T): CA 62.190 62.190 64.616 -2.426 RESID 44 (T): CB 70.080 70.080 69.282 0.798 RESID 44 (T): H 7.950 7.950 8.452 -0.502 RESID 45 (G): N 109.360 109.360 108.912 0.448 RESID 45 (G): C 172.380 172.380 171.866 0.514 RESID 45 (G): CA 45.510 45.510 45.003 0.507 RESID 45 (G): H 7.560 7.560 7.618 -0.058 RESID 46 (I): N 122.050 122.050 121.691 0.359 RESID 46 (I): HA 4.780 4.780 4.603 0.177 RESID 46 (I): C 176.010 176.010 175.817 0.193 RESID 46 (I): CA 61.950 61.950 60.612 1.338 RESID 46 (I): CB 40.810 40.810 39.300 1.510 RESID 46 (I): H 8.480 8.480 8.366 0.114 RESID 47 (E): N 109.160 109.160 128.443 -19.283 RESID 47 (E): HA 4.660 4.660 4.292 0.368 RESID 47 (E): C 174.750 174.750 176.272 -1.522 RESID 47 (E): CA 55.940 55.940 57.524 -1.584 RESID 47 (E): CB 33.640 33.640 30.869 2.771 RESID 47 (E): H 9.000 9.000 8.963 0.037 RESID 48 (N): N 120.510 120.510 118.231 2.279 RESID 48 (N): HA 4.230 4.230 4.878 -0.648 RESID 48 (N): C 173.090 173.090 173.285 -0.195 RESID 48 (N): CA 54.770 54.770 52.485 2.285 RESID 48 (N): CB 38.800 38.800 39.478 -0.678 RESID 48 (N): H 8.930 8.930 7.794 1.136 RESID 49 (E): N 114.160 114.160 124.951 -10.791 RESID 49 (E): HA 3.890 3.890 4.415 -0.525 RESID 49 (E): C 177.780 177.780 176.144 1.636 RESID 49 (E): CA 57.870 57.870 56.717 1.153 RESID 49 (E): CB 31.900 31.900 30.071 1.829 RESID 49 (E): H 7.690 7.690 8.571 -0.881 RESID 50 (L): N 109.440 109.440 130.097 -20.657 RESID 50 (L): HA 4.680 4.680 4.442 0.238 RESID 50 (L): C 177.490 177.490 177.056 0.434 RESID 50 (L): CA 55.520 55.520 54.471 1.049 RESID 50 (L): CB 43.440 43.440 41.041 2.399 RESID 50 (L): H 9.560 9.560 9.178 0.382 RESID 51 (T): N 117.490 117.490 115.652 1.838 RESID 51 (T): HA 4.420 4.420 4.390 0.030 RESID 51 (T): C 175.010 175.010 175.793 -0.783 RESID 51 (T): CA 61.230 61.230 60.305 0.925 RESID 51 (T): CB 72.860 72.860 70.443 2.417 RESID 51 (T): H 9.380 9.380 8.746 0.634 RESID 52 (E): N 120.490 120.490 121.353 -0.863 RESID 52 (E): HA 3.860 3.860 3.835 0.025 RESID 52 (E): C 178.660 178.660 178.892 -0.232 RESID 52 (E): CA 61.130 61.130 60.778 0.352 RESID 52 (E): CB 30.280 30.280 28.940 1.340 RESID 52 (E): H 8.910 8.910 8.856 0.054 RESID 53 (K): N 118.660 118.660 118.565 0.095 RESID 53 (K): HA 4.020 4.020 3.929 0.091 RESID 53 (K): C 178.190 178.190 178.548 -0.358 RESID 53 (K): CA 60.390 60.390 59.370 1.020 RESID 53 (K): CB 33.210 33.210 32.100 1.110 RESID 53 (K): H 7.890 7.890 8.280 -0.390 RESID 54 (D): N 118.400 118.400 119.459 -1.059 RESID 54 (D): HA 4.200 4.200 4.407 -0.207 RESID 54 (D): C 169.070 169.070 178.766 -9.696 RESID 54 (D): CA 58.300 58.300 57.512 0.788 RESID 54 (D): CB 43.110 43.110 40.967 2.143 RESID 54 (D): H 7.440 7.440 7.484 -0.044 RESID 55 (V): N 118.420 118.420 119.098 -0.678 RESID 55 (V): HA 3.520 3.520 3.705 -0.185 RESID 55 (V): C 176.980 176.980 177.103 -0.123 RESID 55 (V): CA 66.950 66.950 66.060 0.890 RESID 55 (V): CB 32.360 32.360 31.524 0.836 RESID 55 (V): H 8.150 8.150 7.998 0.152 RESID 56 (N): N 117.100 117.100 115.225 1.875 RESID 56 (N): HA 4.410 4.410 4.504 -0.094 RESID 56 (N): C 177.330 177.330 176.629 0.701 RESID 56 (N): CA 57.170 57.170 55.129 2.041 RESID 56 (N): CB 39.930 39.930 38.934 0.996 RESID 56 (N): H 8.000 8.000 8.038 -0.038 RESID 57 (I): N 115.580 115.580 118.393 -2.813 RESID 57 (I): HA 3.950 3.950 4.087 -0.137 RESID 57 (I): C 176.980 176.980 176.808 0.172 RESID 57 (I): CA 63.240 63.240 61.560 1.680 RESID 57 (I): CB 39.890 39.890 38.158 1.732 RESID 57 (I): H 7.600 7.600 7.260 0.340 RESID 58 (G): N 124.080 124.080 106.190 17.890 RESID 58 (G): C 173.190 173.190 174.687 -1.497 RESID 58 (G): CA 47.110 47.110 44.796 2.314 RESID 58 (G): H 7.630 7.630 7.675 -0.045 RESID 59 (E): N 123.240 123.240 124.431 -1.191 RESID 59 (E): HA 4.240 4.240 4.277 -0.037 RESID 59 (E): C 176.750 176.750 177.041 -0.291 RESID 59 (E): CA 59.830 59.830 58.867 0.963 RESID 59 (E): CB 33.100 33.100 30.414 2.686 RESID 59 (E): H 9.350 9.350 8.768 0.582 RESID 60 (V): N 114.370 114.370 113.910 0.460 RESID 60 (V): HA 4.410 4.410 4.612 -0.202 RESID 60 (V): C 170.270 170.270 175.011 -4.741 RESID 60 (V): CA 60.710 60.710 60.711 -0.001 RESID 60 (V): CB 35.150 35.150 33.038 2.111 RESID 60 (V): H 7.640 7.640 7.341 0.299 RESID 61 (V): N 125.780 125.780 123.473 2.307 RESID 61 (V): HA 4.970 4.970 4.849 0.121 RESID 61 (V): C 174.450 174.450 175.083 -0.633 RESID 61 (V): CA 60.260 60.260 60.637 -0.377 RESID 61 (V): CB 34.710 34.710 32.811 1.899 RESID 61 (V): H 8.290 8.290 9.027 -0.737 RESID 62 (I): N 124.740 124.740 127.626 -2.886 RESID 62 (I): HA 4.820 4.820 4.677 0.143 RESID 62 (I): C 175.020 175.020 174.567 0.453 RESID 62 (I): CA 60.490 60.490 60.292 0.198 RESID 62 (I): CB 42.560 42.560 38.900 3.660 RESID 62 (I): H 8.580 8.580 8.474 0.106 RESID 63 (F): N 109.510 109.510 127.928 -18.418 RESID 63 (F): HA 5.490 5.490 4.946 0.544 RESID 63 (F): C 173.600 173.600 174.110 -0.510 RESID 63 (F): CA 53.020 53.020 55.606 -2.586 RESID 63 (F): CB 40.150 40.150 40.620 -0.469 RESID 63 (F): H 9.320 9.320 9.089 0.231 RESID 64 (A): N 112.790 112.790 128.747 -15.957 RESID 64 (A): HA 5.430 5.430 5.642 -0.212 RESID 64 (A): C 175.040 175.040 175.713 -0.673 RESID 64 (A): CA 50.740 50.740 50.023 0.717 RESID 64 (A): CB 19.690 19.690 19.995 -0.305 RESID 64 (A): H 8.840 8.840 8.700 0.140 RESID 65 (V): N 110.260 110.260 118.201 -7.941 RESID 65 (V): HA 5.690 5.690 5.240 0.450 RESID 65 (V): C 175.380 175.380 174.377 1.003 RESID 65 (V): CA 59.060 59.060 59.713 -0.653 RESID 65 (V): CB 38.800 38.800 34.942 3.858 RESID 65 (V): H 8.080 8.080 7.632 0.448 RESID 66 (D): N 119.250 119.250 124.470 -5.220 RESID 66 (D): HA 4.870 4.870 4.695 0.175 RESID 66 (D): C 175.600 175.600 175.683 -0.083 RESID 66 (D): CA 53.780 53.780 55.390 -1.610 RESID 66 (D): CB 42.910 42.910 42.155 0.755 RESID 66 (D): H 7.760 7.760 9.003 -1.243 RESID 67 (T): N 112.330 112.330 111.776 0.554 RESID 67 (T): HA 4.510 4.510 4.472 0.038 RESID 67 (T): C 172.370 172.370 173.301 -0.931 RESID 67 (T): CA 59.650 59.650 59.707 -0.057 RESID 67 (T): CB 70.230 70.230 70.606 -0.376 RESID 67 (T): H 7.070 7.070 7.659 -0.589 RESID 68 (K): N 121.380 121.380 119.739 1.641 RESID 68 (K): HA 4.080 4.080 4.386 -0.306 RESID 68 (K): C 176.250 176.250 175.319 0.931 RESID 68 (K): CA 57.470 57.470 55.624 1.846 RESID 68 (K): CB 34.020 34.020 33.128 0.892 RESID 68 (K): H 7.540 7.540 8.166 -0.626 RESID 69 (V): N 125.310 125.310 119.809 5.501 RESID 69 (V): HA 3.320 3.320 4.283 -0.963 RESID 69 (V): C 175.890 175.890 175.892 -0.002 RESID 69 (V): CA 64.110 64.110 60.818 3.292 RESID 69 (V): CB 33.810 33.810 34.630 -0.820 RESID 69 (V): H 8.320 8.320 8.140 0.180 RESID 70 (R): N 111.240 111.240 129.150 -17.910 RESID 70 (R): HA 4.160 4.160 4.164 -0.004 RESID 70 (R): C 177.030 177.030 177.383 -0.353 RESID 70 (R): CA 57.630 57.630 58.773 -1.143 RESID 70 (R): CB 31.440 31.440 30.014 1.426 RESID 70 (R): H 9.580 9.580 8.858 0.722 RESID 71 (N): N 120.660 120.660 116.770 3.890 RESID 71 (N): HA 4.670 4.670 4.631 0.039 RESID 71 (N): C 177.530 177.530 176.893 0.637 RESID 71 (N): CA 54.770 54.770 54.730 0.040 RESID 71 (N): CB 37.130 37.130 38.048 -0.918 RESID 71 (N): H 9.170 9.170 8.658 0.512 RESID 72 (K): N 120.730 120.730 121.614 -0.884 RESID 72 (K): HA 4.010 4.010 4.561 -0.551 RESID 72 (K): C 177.790 177.790 177.941 -0.151 RESID 72 (K): CA 59.910 59.910 59.539 0.371 RESID 72 (K): CB 33.260 33.260 32.385 0.875 RESID 72 (K): H 8.400 8.400 7.619 0.781 RESID 73 (E): N 122.670 122.670 118.375 4.295 RESID 73 (E): HA 4.160 4.160 3.907 0.253 RESID 73 (E): C 177.620 177.620 179.084 -1.464 RESID 73 (E): CA 60.380 60.380 59.550 0.830 RESID 73 (E): CB 28.660 28.660 29.275 -0.615 RESID 73 (E): H 9.960 9.960 7.814 2.146 RESID 74 (R): N 117.370 117.370 117.240 0.130 RESID 74 (R): HA 3.770 3.770 4.157 -0.387 RESID 74 (R): C 177.380 177.380 178.699 -1.319 RESID 74 (R): CA 59.010 59.010 58.034 0.976 RESID 74 (R): CB 32.720 32.720 29.807 2.913 RESID 74 (R): H 6.830 6.830 7.613 -0.783 RESID 75 (F): N 112.920 112.920 120.188 -7.268 RESID 75 (F): HA 4.280 4.280 4.412 -0.132 RESID 75 (F): C 174.870 174.870 177.662 -2.792 RESID 75 (F): CA 57.370 57.370 60.634 -3.264 RESID 75 (F): CB 39.380 39.380 38.660 0.720 RESID 75 (F): H 7.670 7.670 7.394 0.276 RESID 76 (D): N 121.780 121.780 118.945 2.835 RESID 76 (D): HA 4.380 4.380 4.614 -0.234 RESID 76 (D): C 177.380 177.380 177.544 -0.164 RESID 76 (D): CA 57.700 57.700 56.290 1.410 RESID 76 (D): CB 41.270 41.270 40.935 0.335 RESID 76 (D): H 7.210 7.210 8.401 -1.191 RESID 77 (G): N 111.910 111.910 106.468 5.442 RESID 77 (G): C 174.310 174.310 174.295 0.015 RESID 77 (G): CA 46.290 46.290 45.139 1.151 RESID 77 (G): H 8.920 8.920 7.823 1.097 RESID 78 (K): N 117.910 117.910 119.345 -1.435 RESID 78 (K): HA 4.540 4.540 4.792 -0.252 RESID 78 (K): C 175.910 175.910 175.756 0.154 RESID 78 (K): CA 53.410 53.410 54.362 -0.952 RESID 78 (K): CB 32.780 32.780 35.721 -2.942 RESID 78 (K): H 7.700 7.700 7.611 0.089 RESID 79 (V): N 124.500 124.500 121.624 2.876 RESID 79 (V): HA 3.850 3.850 4.107 -0.257 RESID 79 (V): C 174.140 174.140 174.645 -0.505 RESID 79 (V): CA 64.810 64.810 62.681 2.129 RESID 79 (V): CB 32.390 32.390 31.646 0.744 RESID 79 (V): H 8.890 8.890 8.501 0.389 RESID 80 (V): N 125.810 125.810 127.191 -1.381 RESID 80 (V): HA 4.690 4.690 4.864 -0.174 RESID 80 (V): C 175.270 175.270 175.033 0.237 RESID 80 (V): CA 60.670 60.670 60.667 0.003 RESID 80 (V): CB 35.970 35.970 34.044 1.926 RESID 80 (V): H 7.860 7.860 8.439 -0.579 RESID 81 (L): N 110.550 110.550 128.439 -17.889 RESID 81 (L): HA 4.490 4.490 4.835 -0.345 RESID 81 (L): C 173.930 173.930 174.830 -0.900 RESID 81 (L): CA 54.410 54.410 53.647 0.763 RESID 81 (L): CB 45.100 45.100 44.610 0.490 RESID 81 (L): H 8.790 8.790 9.293 -0.503 RESID 82 (E): N 111.070 111.070 126.661 -15.591 RESID 82 (E): HA 5.460 5.460 5.206 0.254 RESID 82 (E): C 175.440 175.440 175.481 -0.041 RESID 82 (E): CA 56.010 56.010 55.616 0.394 RESID 82 (E): CB 32.100 32.100 31.861 0.239 RESID 82 (E): H 8.750 8.750 8.727 0.023 RESID 83 (V): N 119.980 119.980 118.881 1.099 RESID 83 (V): HA 4.950 4.950 4.723 0.227 RESID 83 (V): C 172.120 172.120 173.420 -1.300 RESID 83 (V): CA 58.760 58.760 58.139 0.621 RESID 83 (V): CB 34.570 34.570 33.596 0.974 RESID 83 (V): H 9.390 9.390 8.965 0.425 RESID 84 (P): HA 4.740 4.740 4.514 0.226 RESID 84 (P): C 178.300 178.300 177.971 0.329 RESID 84 (P): CA 63.330 63.330 62.593 0.737 RESID 84 (P): CB 33.430 33.430 32.381 1.049 RESID 85 (V): N 122.390 122.390 120.666 1.724 RESID 85 (V): HA 3.320 3.320 3.803 -0.483 RESID 85 (V): C 174.190 174.190 176.327 -2.137 RESID 85 (V): CA 66.540 66.540 64.129 2.411 RESID 85 (V): CB 32.970 32.970 32.016 0.954 RESID 85 (V): H 7.240 7.240 8.553 -1.313 RESID 86 (S): N 125.590 125.590 113.107 12.483 RESID 86 (S): HA 4.020 4.020 4.255 -0.235 RESID 86 (S): C 176.940 176.940 175.466 1.474 RESID 86 (S): CA 60.200 60.200 60.241 -0.041 RESID 86 (S): CB 64.060 64.060 63.201 0.859 RESID 86 (S): H 7.600 7.600 8.058 -0.458 RESID 87 (A): N 125.200 125.200 124.324 0.876 RESID 87 (A): HA 4.280 4.280 4.298 -0.018 RESID 87 (A): C 177.370 177.370 175.726 1.644 RESID 87 (A): CA 57.600 57.600 56.061 1.539 RESID 87 (A): CB 16.620 16.620 16.837 -0.217 RESID 87 (A): H 7.870 7.870 7.637 0.233 RESID 88 (P): HA 4.000 4.000 4.450 -0.450 RESID 88 (P): C 175.090 175.090 176.762 -1.672 RESID 88 (P): CA 65.410 65.410 64.531 0.879 RESID 88 (P): CB 32.130 32.130 30.765 1.365 RESID 89 (I): N 114.700 114.700 117.377 -2.677 RESID 89 (I): HA 3.310 3.310 3.853 -0.543 RESID 89 (I): C 177.850 177.850 176.688 1.162 RESID 89 (I): CA 66.320 66.320 63.611 2.709 RESID 89 (I): CB 38.790 38.790 38.351 0.439 RESID 89 (I): H 6.300 6.300 7.342 -1.042 RESID 90 (K): N 118.530 118.530 116.537 1.993 RESID 90 (K): HA 4.060 4.060 4.311 -0.251 RESID 90 (K): C 177.390 177.390 177.229 0.161 RESID 90 (K): CA 59.710 59.710 57.378 2.332 RESID 90 (K): CB 33.940 33.940 33.643 0.297 RESID 90 (K): H 7.440 7.440 7.726 -0.286 RESID 91 (D): N 114.670 114.670 119.452 -4.782 RESID 91 (D): HA 4.530 4.530 4.854 -0.324 RESID 91 (D): C 174.350 174.350 176.039 -1.689 RESID 91 (D): CA 55.120 55.120 53.603 1.516 RESID 91 (D): CB 41.530 41.530 41.729 -0.199 RESID 91 (D): H 7.700 7.700 8.552 -0.852 RESID 92 (A): N 111.350 111.350 123.194 -11.844 RESID 92 (A): HA 3.830 3.830 3.926 -0.096 RESID 92 (A): C 169.330 169.330 179.112 -9.782 RESID 92 (A): CA 57.220 57.220 55.541 1.679 RESID 92 (A): CB 20.700 20.700 18.584 2.116 RESID 92 (A): H 8.860 8.860 8.323 0.537 RESID 93 (E): N 117.860 117.860 117.064 0.796 RESID 93 (E): HA 3.860 3.860 3.958 -0.098 RESID 93 (E): C 177.970 177.970 178.835 -0.865 RESID 93 (E): CA 61.240 61.240 59.352 1.888 RESID 93 (E): CB 30.570 30.570 29.114 1.456 RESID 93 (E): H 8.520 8.520 8.831 -0.311 RESID 94 (K): N 119.790 119.790 120.248 -0.458 RESID 94 (K): HA 3.930 3.930 4.087 -0.157 RESID 94 (K): C 169.840 169.840 179.055 -9.215 RESID 94 (K): CA 60.600 60.600 59.159 1.441 RESID 94 (K): CB 33.550 33.550 32.401 1.149 RESID 94 (K): H 7.670 7.670 7.392 0.278 RESID 95 (V): N 118.850 118.850 120.474 -1.624 RESID 95 (V): HA 3.590 3.590 3.591 -0.001 RESID 95 (V): C 176.620 176.620 177.955 -1.335 RESID 95 (V): CA 67.220 67.220 66.524 0.696 RESID 95 (V): CB 32.880 32.880 31.523 1.357 RESID 95 (V): H 7.150 7.150 8.093 -0.943 RESID 96 (I): N 119.120 119.120 119.903 -0.783 RESID 96 (I): HA 3.380 3.380 3.527 -0.147 RESID 96 (I): C 177.750 177.750 177.934 -0.184 RESID 96 (I): CA 67.190 67.190 65.608 1.582 RESID 96 (I): CB 38.440 38.440 37.364 1.076 RESID 96 (I): H 8.380 8.380 8.020 0.360 RESID 97 (N): N 117.000 117.000 118.407 -1.407 RESID 97 (N): HA 4.420 4.420 4.413 0.007 RESID 97 (N): C 178.380 178.380 177.624 0.756 RESID 97 (N): CA 57.430 57.430 56.805 0.625 RESID 97 (N): CB 39.030 39.030 38.488 0.542 RESID 97 (N): H 8.730 8.730 7.974 0.755 RESID 98 (A): N 123.790 123.790 122.815 0.975 RESID 98 (A): HA 4.100 4.100 4.105 -0.005 RESID 98 (A): C 169.600 169.600 179.231 -9.631 RESID 98 (A): CA 55.890 55.890 55.038 0.852 RESID 98 (A): CB 18.850 18.850 18.229 0.622 RESID 98 (A): H 7.950 7.950 8.204 -0.254 RESID 99 (A): N 122.120 122.120 120.894 1.226 RESID 99 (A): HA 3.930 3.930 4.005 -0.075 RESID 99 (A): C 178.700 178.700 179.462 -0.762 RESID 99 (A): CA 55.920 55.920 54.623 1.297 RESID 99 (A): CB 18.960 18.960 18.624 0.336 RESID 99 (A): H 7.930 7.930 7.517 0.413 RESID 100 (L): N 115.870 115.870 118.858 -2.988 RESID 100 (L): HA 3.900 3.900 3.943 -0.043 RESID 100 (L): C 169.150 169.150 178.966 -9.816 RESID 100 (L): CA 58.140 58.140 57.504 0.636 RESID 100 (L): CB 41.730 41.730 41.567 0.163 RESID 100 (L): H 8.220 8.220 8.393 -0.173 RESID 101 (A): N 120.410 120.410 120.884 -0.474 RESID 101 (A): HA 4.100 4.100 4.121 -0.021 RESID 101 (A): C 169.730 169.730 179.855 -10.125 RESID 101 (A): CA 55.680 55.680 54.896 0.784 RESID 101 (A): CB 18.860 18.860 18.100 0.760 RESID 101 (A): H 7.970 7.970 8.133 -0.163 RESID 102 (L): N 115.090 115.090 118.887 -3.797 RESID 102 (L): HA 4.120 4.120 4.056 0.064 RESID 102 (L): C 169.060 169.060 178.360 -9.300 RESID 102 (L): CA 57.870 57.870 57.538 0.333 RESID 102 (L): CB 43.730 43.730 42.127 1.603 RESID 102 (L): H 7.330 7.330 7.500 -0.170 RESID 103 (I): N 110.170 110.170 114.212 -4.042 RESID 103 (I): HA 4.430 4.430 4.147 0.283 RESID 103 (I): C 176.670 176.670 177.511 -0.841 RESID 103 (I): CA 62.520 62.520 63.030 -0.510 RESID 103 (I): CB 40.020 40.020 38.809 1.212 RESID 103 (I): H 7.140 7.140 7.457 -0.317 RESID 104 (D): N 122.560 122.560 118.514 4.046 RESID 104 (D): HA 4.650 4.650 4.695 -0.045 RESID 104 (D): C 176.670 176.670 176.290 0.380 RESID 104 (D): CA 56.220 56.220 53.903 2.317 RESID 104 (D): CB 42.080 42.080 43.358 -1.278 RESID 104 (D): H 8.000 8.000 8.202 -0.202 RESID 105 (E): N 120.750 120.750 115.903 4.847 RESID 105 (E): HA 4.300 4.300 3.970 0.330 RESID 105 (E): C 175.470 175.470 175.499 -0.029 RESID 105 (E): CA 57.640 57.640 57.586 0.054 RESID 105 (E): CB 30.870 30.870 28.485 2.385 RESID 105 (E): H 8.030 8.030 8.152 -0.122 N HA C CA CB H RESID 3 (R): -4.840 0.188 1.876 -0.831 -4.170 -0.217 RESID 4 (K): -2.729 -0.072 -1.232 1.521 1.455 0.262 RESID 5 (I): -0.947 -0.204 1.151 0.807 0.301 -0.420 RESID 6 (I): -2.924 0.364 0.159 2.389 2.238 -0.208 RESID 7 (A): -5.685 0.872 -1.115 0.780 3.043 -0.043 RESID 8 (V): -4.380 0.734 0.254 0.071 3.199 0.576 RESID 9 (T): -4.617 0.288 -0.514 -0.059 2.580 -0.091 RESID 10 (A): -7.737 -0.869 -0.992 4.172 0.059 -1.340 RESID 11 (C): 2.197 0.520 1.957 -2.029 -0.383 -0.211 RESID 12 (A): -16.551 -0.450 -8.884 2.545 0.080 1.279 RESID 13 (T): -3.103 0.120 -1.257 -0.689 0.788 0.035 RESID 14 (G): 0.556 ----- -0.695 2.990 ----- 0.247 RESID 15 (V): -6.208 0.578 -0.633 -0.688 1.771 -0.024 RESID 16 (A): 2.649 -0.078 -8.897 1.673 0.990 0.197 RESID 17 (H): ----- 0.065 -0.268 1.943 2.212 ----- RESID 18 (T): -1.204 -0.446 0.496 0.731 1.060 -0.123 RESID 19 (Y): 1.122 -0.086 0.497 0.245 1.084 0.483 RESID 20 (M): 0.429 0.122 -8.457 1.357 1.678 0.317 RESID 21 (A): 0.861 -0.088 -0.539 1.495 1.530 0.038 RESID 22 (A): -0.551 -0.060 -10.597 1.734 1.222 0.039 RESID 23 (Q): -1.342 -0.108 0.206 1.079 1.150 0.487 RESID 24 (A): -1.216 0.049 -8.001 1.234 1.122 -0.066 RESID 25 (L): -1.688 -0.244 -0.594 1.968 1.565 -0.157 RESID 26 (K): 0.088 -0.057 -9.671 2.167 1.919 -0.361 RESID 27 (K): 1.207 -0.112 -9.454 1.796 1.641 0.870 RESID 28 (G): 18.773 ----- -1.415 0.965 ----- 0.639 RESID 29 (A): -2.273 -0.132 -9.944 1.938 0.368 0.077 RESID 30 (K): -1.350 -0.036 -8.210 2.371 1.066 -0.428 RESID 31 (K): 2.258 -0.086 0.190 1.467 0.812 0.236 RESID 32 (M): -1.407 -0.314 -0.655 2.739 4.813 0.003 RESID 33 (G): 17.174 ----- 0.929 1.510 ----- -0.199 RESID 34 (N): -0.745 -0.354 -0.920 1.365 2.325 0.408 RESID 35 (L): 1.192 -0.167 -0.472 1.551 2.671 0.266 RESID 36 (I): -4.241 0.391 -2.194 0.530 2.603 -0.155 RESID 37 (K): -3.037 -0.182 -0.156 2.880 3.223 -1.535 RESID 38 (V): 1.939 -0.353 -0.660 1.962 1.529 0.251 RESID 39 (E): -11.590 0.259 -0.239 0.695 1.233 0.234 RESID 40 (T): -7.076 0.399 0.517 -2.899 2.885 0.035 RESID 41 (Q): -7.907 0.312 -0.180 1.031 -1.290 -0.327 RESID 42 (G): -1.925 ----- 0.732 1.262 ----- -0.903 RESID 43 (A): -0.106 0.327 -8.782 1.650 3.007 0.781 RESID 44 (T): 6.366 0.229 -1.094 -2.426 0.798 -0.502 RESID 45 (G): 0.448 ----- 0.514 0.507 ----- -0.058 RESID 46 (I): 0.359 0.177 0.193 1.338 1.510 0.114 RESID 47 (E): -19.283 0.368 -1.522 -1.584 2.771 0.037 RESID 48 (N): 2.279 -0.648 -0.195 2.285 -0.678 1.136 RESID 49 (E): -10.791 -0.525 1.636 1.153 1.829 -0.881 RESID 50 (L): -20.657 0.238 0.434 1.049 2.399 0.382 RESID 51 (T): 1.838 0.030 -0.783 0.925 2.417 0.634 RESID 52 (E): -0.863 0.025 -0.232 0.352 1.340 0.054 RESID 53 (K): 0.095 0.091 -0.358 1.020 1.110 -0.390 RESID 54 (D): -1.059 -0.207 -9.696 0.788 2.143 -0.044 RESID 55 (V): -0.678 -0.185 -0.123 0.890 0.836 0.152 RESID 56 (N): 1.875 -0.094 0.701 2.041 0.996 -0.038 RESID 57 (I): -2.813 -0.137 0.172 1.680 1.732 0.340 RESID 58 (G): 17.890 ----- -1.497 2.314 ----- -0.045 RESID 59 (E): -1.191 -0.037 -0.291 0.963 2.686 0.582 RESID 60 (V): 0.460 -0.202 -4.741 -0.001 2.111 0.299 RESID 61 (V): 2.307 0.121 -0.633 -0.377 1.899 -0.737 RESID 62 (I): -2.886 0.143 0.453 0.198 3.660 0.106 RESID 63 (F): -18.418 0.544 -0.510 -2.586 -0.469 0.231 RESID 64 (A): -15.957 -0.212 -0.673 0.717 -0.305 0.140 RESID 65 (V): -7.941 0.450 1.003 -0.653 3.858 0.448 RESID 66 (D): -5.220 0.175 -0.083 -1.610 0.755 -1.243 RESID 67 (T): 0.554 0.038 -0.931 -0.057 -0.376 -0.589 RESID 68 (K): 1.641 -0.306 0.931 1.846 0.892 -0.626 RESID 69 (V): 5.501 -0.963 -0.002 3.292 -0.820 0.180 RESID 70 (R): -17.910 -0.004 -0.353 -1.143 1.426 0.722 RESID 71 (N): 3.890 0.039 0.637 0.040 -0.918 0.512 RESID 72 (K): -0.884 -0.551 -0.151 0.371 0.875 0.781 RESID 73 (E): 4.295 0.253 -1.464 0.830 -0.615 2.146 RESID 74 (R): 0.130 -0.387 -1.319 0.976 2.913 -0.783 RESID 75 (F): -7.268 -0.132 -2.792 -3.264 0.720 0.276 RESID 76 (D): 2.835 -0.234 -0.164 1.410 0.335 -1.191 RESID 77 (G): 5.442 ----- 0.015 1.151 ----- 1.097 RESID 78 (K): -1.435 -0.252 0.154 -0.952 -2.942 0.089 RESID 79 (V): 2.876 -0.257 -0.505 2.129 0.744 0.389 RESID 80 (V): -1.381 -0.174 0.237 0.003 1.926 -0.579 RESID 81 (L): -17.889 -0.345 -0.900 0.763 0.490 -0.503 RESID 82 (E): -15.591 0.254 -0.041 0.394 0.239 0.023 RESID 83 (V): 1.099 0.227 -1.300 0.621 0.974 0.425 RESID 84 (P): ----- 0.226 0.329 0.737 1.049 ----- RESID 85 (V): 1.724 -0.483 -2.137 2.411 0.954 -1.313 RESID 86 (S): 12.483 -0.235 1.474 -0.041 0.859 -0.458 RESID 87 (A): 0.876 -0.018 1.644 1.539 -0.217 0.233 RESID 88 (P): ----- -0.450 -1.672 0.879 1.365 ----- RESID 89 (I): -2.677 -0.543 1.162 2.709 0.439 -1.042 RESID 90 (K): 1.993 -0.251 0.161 2.332 0.297 -0.286 RESID 91 (D): -4.782 -0.324 -1.689 1.516 -0.199 -0.852 RESID 92 (A): -11.844 -0.096 -9.782 1.679 2.116 0.537 RESID 93 (E): 0.796 -0.098 -0.865 1.888 1.456 -0.311 RESID 94 (K): -0.458 -0.157 -9.215 1.441 1.149 0.278 RESID 95 (V): -1.624 -0.001 -1.335 0.696 1.357 -0.943 RESID 96 (I): -0.783 -0.147 -0.184 1.582 1.076 0.360 RESID 97 (N): -1.407 0.007 0.756 0.625 0.542 0.755 RESID 98 (A): 0.975 -0.005 -9.631 0.852 0.622 -0.254 RESID 99 (A): 1.226 -0.075 -0.762 1.297 0.336 0.413 RESID 100 (L): -2.988 -0.043 -9.816 0.636 0.163 -0.173 RESID 101 (A): -0.474 -0.021 -10.125 0.784 0.760 -0.163 RESID 102 (L): -3.797 0.064 -9.300 0.333 1.603 -0.170 RESID 103 (I): -4.042 0.283 -0.841 -0.510 1.212 -0.317 RESID 104 (D): 4.046 -0.045 0.380 2.317 -1.278 -0.202 RESID 105 (E): 4.847 0.330 -0.029 0.054 2.385 -0.122 DATA CS_STAT_INFO N RMS: 6.995 ppm Count: 101 Average Difference: 1.708 +/- 6.817 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 111 Average Difference: 0.032 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 3.904 ppm Count: 104 Average Difference: 1.765 +/- 3.499 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 104 Average Difference: -0.905 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 97 Average Difference: -1.150 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 101 Average Difference: -0.000 +/- 0.584 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 125.711 -4.761 RESID 2 (K): HA 4.330 4.330 4.713 -0.383 RESID 2 (K): C 176.040 176.040 176.030 0.010 RESID 2 (K): CA 57.850 57.850 55.041 2.809 RESID 2 (K): CB 33.480 33.480 30.231 3.249 RESID 2 (K): H 8.220 8.220 8.458 -0.238 RESID 3 (R): N 120.340 120.340 122.245 -1.905 RESID 3 (R): HA 4.660 4.660 4.312 0.348 RESID 3 (R): C 175.960 175.960 175.373 0.587 RESID 3 (R): CA 53.810 53.810 55.203 -1.393 RESID 3 (R): CB 29.710 29.710 31.751 -2.041 RESID 3 (R): H 8.220 8.220 8.107 0.113 RESID 4 (K): N 121.540 121.540 125.058 -3.518 RESID 4 (K): HA 4.770 4.770 5.040 -0.270 RESID 4 (K): C 174.820 174.820 176.211 -1.391 RESID 4 (K): CA 57.230 57.230 55.526 1.704 RESID 4 (K): CB 33.800 33.800 32.343 1.457 RESID 4 (K): H 8.880 8.880 8.605 0.275 RESID 5 (I): N 125.030 125.030 124.898 0.132 RESID 5 (I): HA 4.530 4.530 4.492 0.038 RESID 5 (I): C 175.420 175.420 174.036 1.384 RESID 5 (I): CA 61.120 61.120 60.362 0.758 RESID 5 (I): CB 41.880 41.880 42.231 -0.351 RESID 5 (I): H 8.760 8.760 8.902 -0.142 RESID 6 (I): N 119.270 119.270 121.490 -2.220 RESID 6 (I): HA 5.440 5.440 5.059 0.381 RESID 6 (I): C 173.880 173.880 173.612 0.268 RESID 6 (I): CA 60.480 60.480 58.063 2.417 RESID 6 (I): CB 42.120 42.120 39.651 2.469 RESID 6 (I): H 8.110 8.110 8.198 -0.088 RESID 7 (A): N 122.330 122.330 128.740 -6.410 RESID 7 (A): HA 5.780 5.780 5.073 0.707 RESID 7 (A): C 173.950 173.950 175.283 -1.333 RESID 7 (A): CA 51.280 51.280 50.541 0.738 RESID 7 (A): CB 25.930 25.930 22.597 3.333 RESID 7 (A): H 8.790 8.790 8.745 0.045 RESID 8 (V): N 119.860 119.860 125.000 -5.140 RESID 8 (V): HA 5.190 5.190 4.703 0.487 RESID 8 (V): C 175.590 175.590 175.465 0.125 RESID 8 (V): CA 61.340 61.340 60.616 0.724 RESID 8 (V): CB 36.650 36.650 33.755 2.895 RESID 8 (V): H 8.950 8.950 8.745 0.205 RESID 9 (T): N 116.320 116.320 119.718 -3.398 RESID 9 (T): HA 5.500 5.500 5.210 0.290 RESID 9 (T): C 172.920 172.920 173.756 -0.836 RESID 9 (T): CA 59.470 59.470 59.764 -0.294 RESID 9 (T): CB 71.510 71.510 69.143 2.367 RESID 9 (T): H 8.860 8.860 9.095 -0.235 RESID 10 (A): N 121.780 121.780 130.243 -8.463 RESID 10 (A): HA 4.800 4.800 5.435 -0.635 RESID 10 (A): C 174.680 174.680 175.782 -1.102 RESID 10 (A): CA 54.300 54.300 50.615 3.685 RESID 10 (A): CB 22.940 22.940 21.492 1.448 RESID 10 (A): H 7.710 7.710 8.492 -0.782 RESID 11 (C): N 121.780 121.780 122.467 -0.687 RESID 11 (C): HA 5.160 5.160 4.698 0.462 RESID 11 (C): C 174.700 174.700 173.133 1.567 RESID 11 (C): CA 57.150 57.150 57.666 -0.516 RESID 11 (C): CB 30.830 30.830 31.205 -0.375 RESID 11 (C): H 8.140 8.140 8.225 -0.085 RESID 12 (A): N 113.900 113.900 131.178 -17.278 RESID 12 (A): HA 4.220 4.220 4.490 -0.270 RESID 12 (A): C 168.950 168.950 178.496 -9.546 RESID 12 (A): CA 55.270 55.270 53.035 2.235 RESID 12 (A): CB 20.320 20.320 19.772 0.548 RESID 12 (A): H 10.630 10.630 8.844 1.786 RESID 13 (T): N 109.490 109.490 114.469 -4.979 RESID 13 (T): HA 4.390 4.390 4.156 0.234 RESID 13 (T): C 174.870 174.870 176.079 -1.209 RESID 13 (T): CA 62.910 62.910 65.235 -2.325 RESID 13 (T): CB 70.640 70.640 69.231 1.409 RESID 13 (T): H 8.180 8.180 8.435 -0.255 RESID 14 (G): N 111.450 111.450 111.051 0.399 RESID 14 (G): C 173.680 173.680 174.943 -1.263 RESID 14 (G): CA 47.050 47.050 44.284 2.766 RESID 14 (G): H 7.880 7.880 7.647 0.233 RESID 15 (V): N 119.530 119.530 122.448 -2.918 RESID 15 (V): HA 4.110 4.110 3.771 0.339 RESID 15 (V): C 176.860 176.860 177.160 -0.300 RESID 15 (V): CA 64.740 64.740 64.614 0.126 RESID 15 (V): CB 33.690 33.690 31.362 2.328 RESID 15 (V): H 8.250 8.250 8.214 0.036 RESID 16 (A): N 123.230 123.230 122.135 1.095 RESID 16 (A): HA 4.230 4.230 4.233 -0.003 RESID 16 (A): C 170.610 170.610 179.345 -8.735 RESID 16 (A): CA 56.280 56.280 54.540 1.740 RESID 16 (A): CB 19.320 19.320 18.702 0.618 RESID 16 (A): H 8.430 8.430 8.234 0.196 RESID 17 (H): HA 4.380 4.380 4.339 0.041 RESID 17 (H): C 177.260 177.260 177.850 -0.590 RESID 17 (H): CA 60.060 60.060 59.404 0.656 RESID 17 (H): CB 31.990 31.990 30.124 1.866 RESID 18 (T): N 115.830 115.830 117.413 -1.583 RESID 18 (T): HA 3.540 3.540 3.853 -0.313 RESID 18 (T): C 176.690 176.690 176.143 0.547 RESID 18 (T): CA 67.700 67.700 67.465 0.235 RESID 18 (T): CB 69.550 69.550 68.599 0.951 RESID 18 (T): H 7.590 7.590 7.592 -0.002 RESID 19 (Y): N 121.050 121.050 118.828 2.222 RESID 19 (Y): HA 4.340 4.340 4.452 -0.113 RESID 19 (Y): C 178.420 178.420 177.856 0.564 RESID 19 (Y): CA 61.220 61.220 60.380 0.840 RESID 19 (Y): CB 38.400 38.400 37.532 0.868 RESID 19 (Y): H 7.710 7.710 7.257 0.453 RESID 20 (M): N 120.220 120.220 120.034 0.186 RESID 20 (M): HA 4.160 4.160 4.063 0.097 RESID 20 (M): C 169.550 169.550 177.869 -8.319 RESID 20 (M): CA 60.050 60.050 58.553 1.497 RESID 20 (M): CB 34.410 34.410 32.654 1.756 RESID 20 (M): H 8.470 8.470 7.828 0.642 RESID 21 (A): N 122.280 122.280 121.984 0.296 RESID 21 (A): HA 3.870 3.870 3.961 -0.091 RESID 21 (A): C 178.630 178.630 179.092 -0.462 RESID 21 (A): CA 56.760 56.760 55.318 1.442 RESID 21 (A): CB 19.690 19.690 18.142 1.548 RESID 21 (A): H 8.490 8.490 8.488 0.002 RESID 22 (A): N 120.240 120.240 121.081 -0.841 RESID 22 (A): HA 3.900 3.900 3.859 0.041 RESID 22 (A): C 169.200 169.200 179.755 -10.555 RESID 22 (A): CA 56.880 56.880 55.326 1.554 RESID 22 (A): CB 19.560 19.560 18.340 1.220 RESID 22 (A): H 7.660 7.660 7.800 -0.140 RESID 23 (Q): N 116.680 116.680 118.451 -1.771 RESID 23 (Q): HA 3.940 3.940 4.028 -0.088 RESID 23 (Q): C 178.500 178.500 178.582 -0.082 RESID 23 (Q): CA 59.550 59.550 58.690 0.860 RESID 23 (Q): CB 29.660 29.660 28.830 0.830 RESID 23 (Q): H 8.430 8.430 7.874 0.556 RESID 24 (A): N 121.760 121.760 123.240 -1.480 RESID 24 (A): HA 4.140 4.140 4.050 0.090 RESID 24 (A): C 171.490 171.490 179.320 -7.830 RESID 24 (A): CA 56.060 56.060 55.169 0.891 RESID 24 (A): CB 19.760 19.760 18.560 1.200 RESID 24 (A): H 8.130 8.130 8.479 -0.349 RESID 25 (L): N 118.730 118.730 120.498 -1.768 RESID 25 (L): HA 3.850 3.850 4.034 -0.184 RESID 25 (L): C 177.990 177.990 178.539 -0.549 RESID 25 (L): CA 59.280 59.280 57.594 1.686 RESID 25 (L): CB 43.190 43.190 41.713 1.477 RESID 25 (L): H 8.030 8.030 8.481 -0.451 RESID 26 (K): N 118.850 118.850 119.079 -0.229 RESID 26 (K): HA 3.840 3.840 3.836 0.004 RESID 26 (K): C 169.460 169.460 178.840 -9.380 RESID 26 (K): CA 61.420 61.420 60.239 1.181 RESID 26 (K): CB 33.440 33.440 32.059 1.381 RESID 26 (K): H 8.000 8.000 8.299 -0.299 RESID 27 (K): N 120.350 120.350 119.806 0.544 RESID 27 (K): HA 3.990 3.990 4.059 -0.069 RESID 27 (K): C 169.670 169.670 179.313 -9.643 RESID 27 (K): CA 60.700 60.700 58.952 1.748 RESID 27 (K): CB 33.620 33.620 31.990 1.630 RESID 27 (K): H 8.350 8.350 8.039 0.311 RESID 28 (G): N 125.170 125.170 105.979 19.191 RESID 28 (G): C 174.520 174.520 175.799 -1.279 RESID 28 (G): CA 47.870 47.870 46.595 1.275 RESID 28 (G): H 8.410 8.410 8.069 0.341 RESID 29 (A): N 122.370 122.370 124.710 -2.340 RESID 29 (A): HA 3.820 3.820 3.958 -0.138 RESID 29 (A): C 169.050 169.050 178.821 -9.771 RESID 29 (A): CA 56.840 56.840 54.886 1.954 RESID 29 (A): CB 18.800 18.800 18.434 0.366 RESID 29 (A): H 8.280 8.280 8.427 -0.147 RESID 30 (K): N 117.490 117.490 119.035 -1.545 RESID 30 (K): HA 4.130 4.130 4.112 0.019 RESID 30 (K): C 170.330 170.330 178.385 -8.055 RESID 30 (K): CA 60.420 60.420 58.417 2.003 RESID 30 (K): CB 33.230 33.230 32.307 0.923 RESID 30 (K): H 7.720 7.720 8.462 -0.742 RESID 31 (K): N 121.050 121.050 119.260 1.790 RESID 31 (K): HA 4.020 4.020 4.072 -0.052 RESID 31 (K): C 178.160 178.160 177.916 0.244 RESID 31 (K): CA 60.360 60.360 58.990 1.370 RESID 31 (K): CB 33.380 33.380 32.447 0.934 RESID 31 (K): H 7.930 7.930 7.508 0.422 RESID 32 (M): N 114.620 114.620 115.042 -0.422 RESID 32 (M): HA 4.240 4.240 4.523 -0.283 RESID 32 (M): C 175.810 175.810 176.819 -1.009 RESID 32 (M): CA 57.400 57.400 54.578 2.821 RESID 32 (M): CB 37.710 37.710 32.660 5.050 RESID 32 (M): H 7.420 7.420 7.398 0.022 RESID 33 (G): N 124.900 124.900 107.297 17.603 RESID 33 (G): C 174.340 174.340 174.329 0.011 RESID 33 (G): CA 46.830 46.830 45.390 1.440 RESID 33 (G): H 7.860 7.860 7.958 -0.098 RESID 34 (N): N 116.070 116.070 118.868 -2.798 RESID 34 (N): HA 5.210 5.210 5.183 0.027 RESID 34 (N): C 173.080 173.080 175.752 -2.672 RESID 34 (N): CA 52.770 52.770 53.318 -0.548 RESID 34 (N): CB 42.880 42.880 39.556 3.324 RESID 34 (N): H 8.160 8.160 8.110 0.050 RESID 35 (L): N 121.450 121.450 122.791 -1.341 RESID 35 (L): HA 4.620 4.620 4.641 -0.021 RESID 35 (L): C 174.930 174.930 175.075 -0.145 RESID 35 (L): CA 55.150 55.150 53.782 1.368 RESID 35 (L): CB 44.760 44.760 42.452 2.308 RESID 35 (L): H 8.770 8.770 8.793 -0.023 RESID 36 (I): N 119.690 119.690 124.189 -4.499 RESID 36 (I): HA 5.660 5.660 5.066 0.594 RESID 36 (I): C 172.620 172.620 175.125 -2.505 RESID 36 (I): CA 59.410 59.410 59.053 0.357 RESID 36 (I): CB 44.340 44.340 41.096 3.244 RESID 36 (I): H 8.390 8.390 8.462 -0.072 RESID 37 (K): N 126.230 126.230 128.917 -2.687 RESID 37 (K): HA 4.590 4.590 4.700 -0.110 RESID 37 (K): C 174.340 174.340 174.792 -0.452 RESID 37 (K): CA 57.050 57.050 53.852 3.197 RESID 37 (K): CB 36.860 36.860 32.717 4.143 RESID 37 (K): H 7.210 7.210 8.973 -1.763 RESID 38 (V): N 124.270 124.270 126.141 -1.871 RESID 38 (V): HA 4.920 4.920 4.822 0.098 RESID 38 (V): C 174.660 174.660 175.866 -1.206 RESID 38 (V): CA 61.420 61.420 61.545 -0.125 RESID 38 (V): CB 35.020 35.020 32.466 2.554 RESID 38 (V): H 8.760 8.760 8.675 0.085 RESID 39 (E): N 114.800 114.800 129.025 -14.225 RESID 39 (E): HA 5.020 5.020 4.754 0.266 RESID 39 (E): C 175.680 175.680 175.835 -0.155 RESID 39 (E): CA 55.680 55.680 54.679 1.001 RESID 39 (E): CB 33.940 33.940 33.174 0.766 RESID 39 (E): H 9.210 9.210 9.102 0.108 RESID 40 (T): N 115.120 115.120 116.637 -1.517 RESID 40 (T): HA 5.180 5.180 5.205 -0.025 RESID 40 (T): C 174.200 174.200 173.476 0.724 RESID 40 (T): CA 59.710 59.710 60.463 -0.753 RESID 40 (T): CB 71.270 71.270 69.883 1.387 RESID 40 (T): H 8.500 8.500 8.302 0.198 RESID 41 (Q): N 119.850 119.850 127.339 -7.489 RESID 41 (Q): HA 4.990 4.990 5.223 -0.233 RESID 41 (Q): C 175.110 175.110 174.561 0.549 RESID 41 (Q): CA 54.980 54.980 54.054 0.926 RESID 41 (Q): CB 29.780 29.780 32.731 -2.951 RESID 41 (Q): H 8.470 8.470 8.118 0.352 RESID 42 (G): N 109.530 109.530 111.370 -1.840 RESID 42 (G): C 174.750 174.750 172.976 1.774 RESID 42 (G): CA 45.630 45.630 46.286 -0.656 RESID 42 (G): H 7.890 7.890 8.079 -0.189 RESID 43 (A): N 123.850 123.850 124.571 -0.721 RESID 43 (A): HA 4.170 4.170 4.746 -0.576 RESID 43 (A): C 169.490 169.490 177.770 -8.280 RESID 43 (A): CA 56.170 56.170 50.952 5.218 RESID 43 (A): CB 19.910 19.910 17.503 2.408 RESID 43 (A): H 8.730 8.730 8.118 0.612 RESID 44 (T): N 122.380 122.380 115.998 6.382 RESID 44 (T): HA 4.390 4.390 3.819 0.571 RESID 44 (T): C 174.260 174.260 174.809 -0.549 RESID 44 (T): CA 62.190 62.190 64.402 -2.212 RESID 44 (T): CB 70.080 70.080 68.059 2.021 RESID 44 (T): H 7.950 7.950 8.559 -0.609 RESID 45 (G): N 109.360 109.360 107.798 1.562 RESID 45 (G): C 172.380 172.380 172.235 0.145 RESID 45 (G): CA 45.510 45.510 43.494 2.016 RESID 45 (G): H 7.560 7.560 7.924 -0.364 RESID 46 (I): N 122.050 122.050 119.236 2.814 RESID 46 (I): HA 4.780 4.780 4.752 0.028 RESID 46 (I): C 176.010 176.010 176.041 -0.031 RESID 46 (I): CA 61.950 61.950 59.032 2.918 RESID 46 (I): CB 40.810 40.810 38.630 2.180 RESID 46 (I): H 8.480 8.480 8.339 0.141 RESID 47 (E): N 109.160 109.160 127.332 -18.172 RESID 47 (E): HA 4.660 4.660 4.311 0.349 RESID 47 (E): C 174.750 174.750 177.637 -2.887 RESID 47 (E): CA 55.940 55.940 58.108 -2.168 RESID 47 (E): CB 33.640 33.640 30.641 2.999 RESID 47 (E): H 9.000 9.000 9.117 -0.117 RESID 48 (N): N 120.510 120.510 119.994 0.516 RESID 48 (N): HA 4.230 4.230 4.745 -0.515 RESID 48 (N): C 173.090 173.090 173.925 -0.835 RESID 48 (N): CA 54.770 54.770 52.029 2.741 RESID 48 (N): CB 38.800 38.800 38.064 0.736 RESID 48 (N): H 8.930 8.930 8.121 0.809 RESID 49 (E): N 114.160 114.160 123.059 -8.899 RESID 49 (E): HA 3.890 3.890 4.214 -0.324 RESID 49 (E): C 177.780 177.780 176.225 1.555 RESID 49 (E): CA 57.870 57.870 57.184 0.686 RESID 49 (E): CB 31.900 31.900 29.753 2.147 RESID 49 (E): H 7.690 7.690 7.921 -0.231 RESID 50 (L): N 109.440 109.440 128.922 -19.482 RESID 50 (L): HA 4.680 4.680 4.455 0.225 RESID 50 (L): C 177.490 177.490 177.515 -0.025 RESID 50 (L): CA 55.520 55.520 54.708 0.812 RESID 50 (L): CB 43.440 43.440 43.093 0.346 RESID 50 (L): H 9.560 9.560 9.130 0.430 RESID 51 (T): N 117.490 117.490 114.171 3.319 RESID 51 (T): HA 4.420 4.420 4.653 -0.233 RESID 51 (T): C 175.010 175.010 175.407 -0.397 RESID 51 (T): CA 61.230 61.230 59.867 1.363 RESID 51 (T): CB 72.860 72.860 71.283 1.577 RESID 51 (T): H 9.380 9.380 9.005 0.375 RESID 52 (E): N 120.490 120.490 121.165 -0.675 RESID 52 (E): HA 3.860 3.860 4.043 -0.183 RESID 52 (E): C 178.660 178.660 178.857 -0.197 RESID 52 (E): CA 61.130 61.130 59.967 1.163 RESID 52 (E): CB 30.280 30.280 29.185 1.095 RESID 52 (E): H 8.910 8.910 8.856 0.054 RESID 53 (K): N 118.660 118.660 119.649 -0.989 RESID 53 (K): HA 4.020 4.020 4.011 0.009 RESID 53 (K): C 178.190 178.190 178.376 -0.186 RESID 53 (K): CA 60.390 60.390 59.343 1.047 RESID 53 (K): CB 33.210 33.210 32.218 0.992 RESID 53 (K): H 7.890 7.890 8.290 -0.400 RESID 54 (D): N 118.400 118.400 119.629 -1.229 RESID 54 (D): HA 4.200 4.200 4.369 -0.169 RESID 54 (D): C 169.070 169.070 178.768 -9.698 RESID 54 (D): CA 58.300 58.300 57.592 0.708 RESID 54 (D): CB 43.110 43.110 40.758 2.352 RESID 54 (D): H 7.440 7.440 7.662 -0.222 RESID 55 (V): N 118.420 118.420 120.201 -1.781 RESID 55 (V): HA 3.520 3.520 3.798 -0.278 RESID 55 (V): C 176.980 176.980 177.666 -0.686 RESID 55 (V): CA 66.950 66.950 66.907 0.043 RESID 55 (V): CB 32.360 32.360 31.576 0.784 RESID 55 (V): H 8.150 8.150 8.132 0.018 RESID 56 (N): N 117.100 117.100 115.445 1.655 RESID 56 (N): HA 4.410 4.410 4.681 -0.271 RESID 56 (N): C 177.330 177.330 176.188 1.142 RESID 56 (N): CA 57.170 57.170 54.998 2.172 RESID 56 (N): CB 39.930 39.930 39.286 0.644 RESID 56 (N): H 8.000 8.000 7.905 0.095 RESID 57 (I): N 115.580 115.580 118.791 -3.211 RESID 57 (I): HA 3.950 3.950 4.164 -0.214 RESID 57 (I): C 176.980 176.980 176.636 0.344 RESID 57 (I): CA 63.240 63.240 61.712 1.528 RESID 57 (I): CB 39.890 39.890 38.442 1.448 RESID 57 (I): H 7.600 7.600 7.651 -0.051 RESID 58 (G): N 124.080 124.080 107.644 16.436 RESID 58 (G): C 173.190 173.190 174.688 -1.498 RESID 58 (G): CA 47.110 47.110 45.075 2.035 RESID 58 (G): H 7.630 7.630 8.305 -0.675 RESID 59 (E): N 123.240 123.240 125.587 -2.347 RESID 59 (E): HA 4.240 4.240 4.201 0.039 RESID 59 (E): C 176.750 176.750 177.100 -0.350 RESID 59 (E): CA 59.830 59.830 58.908 0.922 RESID 59 (E): CB 33.100 33.100 30.385 2.715 RESID 59 (E): H 9.350 9.350 8.747 0.603 RESID 60 (V): N 114.370 114.370 112.366 2.004 RESID 60 (V): HA 4.410 4.410 4.334 0.076 RESID 60 (V): C 170.270 170.270 174.641 -4.371 RESID 60 (V): CA 60.710 60.710 60.690 0.021 RESID 60 (V): CB 35.150 35.150 33.528 1.622 RESID 60 (V): H 7.640 7.640 7.276 0.364 RESID 61 (V): N 125.780 125.780 122.515 3.265 RESID 61 (V): HA 4.970 4.970 4.718 0.252 RESID 61 (V): C 174.450 174.450 175.073 -0.623 RESID 61 (V): CA 60.260 60.260 60.165 0.095 RESID 61 (V): CB 34.710 34.710 32.559 2.151 RESID 61 (V): H 8.290 8.290 8.445 -0.155 RESID 62 (I): N 124.740 124.740 127.305 -2.565 RESID 62 (I): HA 4.820 4.820 4.672 0.148 RESID 62 (I): C 175.020 175.020 174.561 0.459 RESID 62 (I): CA 60.490 60.490 59.870 0.620 RESID 62 (I): CB 42.560 42.560 39.729 2.831 RESID 62 (I): H 8.580 8.580 8.455 0.125 RESID 63 (F): N 109.510 109.510 127.046 -17.536 RESID 63 (F): HA 5.490 5.490 5.096 0.394 RESID 63 (F): C 173.600 173.600 174.258 -0.658 RESID 63 (F): CA 53.020 53.020 55.429 -2.409 RESID 63 (F): CB 40.150 40.150 40.330 -0.180 RESID 63 (F): H 9.320 9.320 9.137 0.183 RESID 64 (A): N 112.790 112.790 128.930 -16.140 RESID 64 (A): HA 5.430 5.430 5.299 0.131 RESID 64 (A): C 175.040 175.040 176.106 -1.066 RESID 64 (A): CA 50.740 50.740 50.278 0.462 RESID 64 (A): CB 19.690 19.690 18.989 0.701 RESID 64 (A): H 8.840 8.840 8.477 0.363 RESID 65 (V): N 110.260 110.260 117.764 -7.504 RESID 65 (V): HA 5.690 5.690 4.955 0.735 RESID 65 (V): C 175.380 175.380 174.540 0.840 RESID 65 (V): CA 59.060 59.060 59.323 -0.263 RESID 65 (V): CB 38.800 38.800 35.398 3.401 RESID 65 (V): H 8.080 8.080 7.987 0.093 RESID 66 (D): N 119.250 119.250 122.644 -3.394 RESID 66 (D): HA 4.870 4.870 4.888 -0.018 RESID 66 (D): C 175.600 175.600 176.141 -0.541 RESID 66 (D): CA 53.780 53.780 54.881 -1.101 RESID 66 (D): CB 42.910 42.910 43.049 -0.139 RESID 66 (D): H 7.760 7.760 9.185 -1.425 RESID 67 (T): N 112.330 112.330 115.901 -3.571 RESID 67 (T): HA 4.510 4.510 4.454 0.056 RESID 67 (T): C 172.370 172.370 173.125 -0.755 RESID 67 (T): CA 59.650 59.650 59.897 -0.247 RESID 67 (T): CB 70.230 70.230 70.500 -0.270 RESID 67 (T): H 7.070 7.070 7.635 -0.565 RESID 68 (K): N 121.380 121.380 120.551 0.829 RESID 68 (K): HA 4.080 4.080 4.367 -0.287 RESID 68 (K): C 176.250 176.250 175.078 1.172 RESID 68 (K): CA 57.470 57.470 55.554 1.916 RESID 68 (K): CB 34.020 34.020 33.543 0.477 RESID 68 (K): H 7.540 7.540 8.107 -0.567 RESID 69 (V): N 125.310 125.310 113.839 11.471 RESID 69 (V): HA 3.320 3.320 4.475 -1.155 RESID 69 (V): C 175.890 175.890 175.047 0.843 RESID 69 (V): CA 64.110 64.110 59.990 4.120 RESID 69 (V): CB 33.810 33.810 34.741 -0.931 RESID 69 (V): H 8.320 8.320 7.954 0.366 RESID 70 (R): N 111.240 111.240 120.137 -8.897 RESID 70 (R): HA 4.160 4.160 4.336 -0.176 RESID 70 (R): C 177.030 177.030 178.159 -1.129 RESID 70 (R): CA 57.630 57.630 58.285 -0.655 RESID 70 (R): CB 31.440 31.440 31.118 0.322 RESID 70 (R): H 9.580 9.580 8.664 0.916 RESID 71 (N): N 120.660 120.660 118.460 2.200 RESID 71 (N): HA 4.670 4.670 4.604 0.066 RESID 71 (N): C 177.530 177.530 176.554 0.976 RESID 71 (N): CA 54.770 54.770 54.485 0.285 RESID 71 (N): CB 37.130 37.130 38.021 -0.891 RESID 71 (N): H 9.170 9.170 8.289 0.881 RESID 72 (K): N 120.730 120.730 121.578 -0.848 RESID 72 (K): HA 4.010 4.010 4.601 -0.591 RESID 72 (K): C 177.790 177.790 177.916 -0.126 RESID 72 (K): CA 59.910 59.910 59.090 0.820 RESID 72 (K): CB 33.260 33.260 32.305 0.955 RESID 72 (K): H 8.400 8.400 7.944 0.456 RESID 73 (E): N 122.670 122.670 118.656 4.014 RESID 73 (E): HA 4.160 4.160 3.956 0.204 RESID 73 (E): C 177.620 177.620 178.527 -0.907 RESID 73 (E): CA 60.380 60.380 59.314 1.066 RESID 73 (E): CB 28.660 28.660 29.442 -0.782 RESID 73 (E): H 9.960 9.960 7.696 2.264 RESID 74 (R): N 117.370 117.370 116.594 0.776 RESID 74 (R): HA 3.770 3.770 4.145 -0.375 RESID 74 (R): C 177.380 177.380 178.685 -1.305 RESID 74 (R): CA 59.010 59.010 58.074 0.936 RESID 74 (R): CB 32.720 32.720 29.822 2.898 RESID 74 (R): H 6.830 6.830 7.438 -0.608 RESID 75 (F): N 112.920 112.920 119.187 -6.267 RESID 75 (F): HA 4.280 4.280 4.542 -0.262 RESID 75 (F): C 174.870 174.870 177.318 -2.448 RESID 75 (F): CA 57.370 57.370 58.332 -0.962 RESID 75 (F): CB 39.380 39.380 37.964 1.416 RESID 75 (F): H 7.670 7.670 7.268 0.402 RESID 76 (D): N 121.780 121.780 121.313 0.467 RESID 76 (D): HA 4.380 4.380 4.512 -0.132 RESID 76 (D): C 177.380 177.380 177.609 -0.229 RESID 76 (D): CA 57.700 57.700 56.654 1.046 RESID 76 (D): CB 41.270 41.270 40.782 0.488 RESID 76 (D): H 7.210 7.210 7.772 -0.562 RESID 77 (G): N 111.910 111.910 106.819 5.091 RESID 77 (G): C 174.310 174.310 174.291 0.019 RESID 77 (G): CA 46.290 46.290 45.214 1.076 RESID 77 (G): H 8.920 8.920 8.258 0.662 RESID 78 (K): N 117.910 117.910 118.794 -0.884 RESID 78 (K): HA 4.540 4.540 4.754 -0.214 RESID 78 (K): C 175.910 175.910 175.139 0.771 RESID 78 (K): CA 53.410 53.410 54.531 -1.121 RESID 78 (K): CB 32.780 32.780 35.633 -2.853 RESID 78 (K): H 7.700 7.700 7.509 0.191 RESID 79 (V): N 124.500 124.500 120.906 3.594 RESID 79 (V): HA 3.850 3.850 4.248 -0.398 RESID 79 (V): C 174.140 174.140 174.346 -0.206 RESID 79 (V): CA 64.810 64.810 61.532 3.278 RESID 79 (V): CB 32.390 32.390 32.778 -0.388 RESID 79 (V): H 8.890 8.890 8.566 0.324 RESID 80 (V): N 125.810 125.810 128.389 -2.579 RESID 80 (V): HA 4.690 4.690 4.808 -0.118 RESID 80 (V): C 175.270 175.270 174.763 0.507 RESID 80 (V): CA 60.670 60.670 60.625 0.045 RESID 80 (V): CB 35.970 35.970 34.235 1.735 RESID 80 (V): H 7.860 7.860 8.257 -0.397 RESID 81 (L): N 110.550 110.550 128.506 -17.956 RESID 81 (L): HA 4.490 4.490 4.839 -0.349 RESID 81 (L): C 173.930 173.930 174.716 -0.786 RESID 81 (L): CA 54.410 54.410 53.614 0.796 RESID 81 (L): CB 45.100 45.100 44.863 0.237 RESID 81 (L): H 8.790 8.790 9.243 -0.453 RESID 82 (E): N 111.070 111.070 126.569 -15.499 RESID 82 (E): HA 5.460 5.460 5.270 0.190 RESID 82 (E): C 175.440 175.440 175.588 -0.148 RESID 82 (E): CA 56.010 56.010 55.360 0.650 RESID 82 (E): CB 32.100 32.100 31.948 0.152 RESID 82 (E): H 8.750 8.750 8.702 0.048 RESID 83 (V): N 119.980 119.980 117.150 2.830 RESID 83 (V): HA 4.950 4.950 4.834 0.116 RESID 83 (V): C 172.120 172.120 173.484 -1.364 RESID 83 (V): CA 58.760 58.760 58.104 0.656 RESID 83 (V): CB 34.570 34.570 34.185 0.385 RESID 83 (V): H 9.390 9.390 9.096 0.294 RESID 84 (P): HA 4.740 4.740 4.763 -0.023 RESID 84 (P): C 178.300 178.300 178.152 0.148 RESID 84 (P): CA 63.330 63.330 62.578 0.752 RESID 84 (P): CB 33.430 33.430 32.500 0.930 RESID 85 (V): N 122.390 122.390 122.209 0.181 RESID 85 (V): HA 3.320 3.320 3.791 -0.471 RESID 85 (V): C 174.190 174.190 176.612 -2.422 RESID 85 (V): CA 66.540 66.540 65.134 1.406 RESID 85 (V): CB 32.970 32.970 32.100 0.870 RESID 85 (V): H 7.240 7.240 7.926 -0.686 RESID 86 (S): N 125.590 125.590 113.549 12.041 RESID 86 (S): HA 4.020 4.020 4.281 -0.261 RESID 86 (S): C 176.940 176.940 175.242 1.698 RESID 86 (S): CA 60.200 60.200 60.263 -0.063 RESID 86 (S): CB 64.060 64.060 63.232 0.828 RESID 86 (S): H 7.600 7.600 8.227 -0.627 RESID 87 (A): N 125.200 125.200 124.634 0.566 RESID 87 (A): HA 4.280 4.280 4.302 -0.022 RESID 87 (A): C 177.370 177.370 176.065 1.305 RESID 87 (A): CA 57.600 57.600 56.092 1.508 RESID 87 (A): CB 16.620 16.620 16.671 -0.051 RESID 87 (A): H 7.870 7.870 7.626 0.244 RESID 88 (P): HA 4.000 4.000 4.270 -0.270 RESID 88 (P): C 175.090 175.090 177.118 -2.028 RESID 88 (P): CA 65.410 65.410 64.968 0.442 RESID 88 (P): CB 32.130 32.130 31.042 1.088 RESID 89 (I): N 114.700 114.700 115.176 -0.476 RESID 89 (I): HA 3.310 3.310 3.831 -0.521 RESID 89 (I): C 177.850 177.850 177.386 0.464 RESID 89 (I): CA 66.320 66.320 64.055 2.265 RESID 89 (I): CB 38.790 38.790 38.048 0.742 RESID 89 (I): H 6.300 6.300 7.390 -1.090 RESID 90 (K): N 118.530 118.530 117.603 0.927 RESID 90 (K): HA 4.060 4.060 4.381 -0.321 RESID 90 (K): C 177.390 177.390 178.284 -0.894 RESID 90 (K): CA 59.710 59.710 57.484 2.226 RESID 90 (K): CB 33.940 33.940 33.207 0.733 RESID 90 (K): H 7.440 7.440 7.702 -0.262 RESID 91 (D): N 114.670 114.670 122.588 -7.918 RESID 91 (D): HA 4.530 4.530 4.827 -0.297 RESID 91 (D): C 174.350 174.350 175.729 -1.379 RESID 91 (D): CA 55.120 55.120 53.978 1.142 RESID 91 (D): CB 41.530 41.530 39.008 2.522 RESID 91 (D): H 7.700 7.700 8.393 -0.693 RESID 92 (A): N 111.350 111.350 123.098 -11.748 RESID 92 (A): HA 3.830 3.830 3.997 -0.167 RESID 92 (A): C 169.330 169.330 179.053 -9.723 RESID 92 (A): CA 57.220 57.220 55.653 1.567 RESID 92 (A): CB 20.700 20.700 18.905 1.795 RESID 92 (A): H 8.860 8.860 7.587 1.273 RESID 93 (E): N 117.860 117.860 116.584 1.276 RESID 93 (E): HA 3.860 3.860 4.033 -0.173 RESID 93 (E): C 177.970 177.970 178.521 -0.551 RESID 93 (E): CA 61.240 61.240 59.385 1.855 RESID 93 (E): CB 30.570 30.570 29.067 1.503 RESID 93 (E): H 8.520 8.520 8.831 -0.311 RESID 94 (K): N 119.790 119.790 121.064 -1.274 RESID 94 (K): HA 3.930 3.930 4.114 -0.184 RESID 94 (K): C 169.840 169.840 178.479 -8.639 RESID 94 (K): CA 60.600 60.600 59.206 1.394 RESID 94 (K): CB 33.550 33.550 32.238 1.312 RESID 94 (K): H 7.670 7.670 7.252 0.418 RESID 95 (V): N 118.850 118.850 119.626 -0.776 RESID 95 (V): HA 3.590 3.590 3.686 -0.096 RESID 95 (V): C 176.620 176.620 178.220 -1.600 RESID 95 (V): CA 67.220 67.220 66.358 0.862 RESID 95 (V): CB 32.880 32.880 31.095 1.785 RESID 95 (V): H 7.150 7.150 8.512 -1.362 RESID 96 (I): N 119.120 119.120 120.272 -1.152 RESID 96 (I): HA 3.380 3.380 3.524 -0.144 RESID 96 (I): C 177.750 177.750 177.883 -0.133 RESID 96 (I): CA 67.190 67.190 65.581 1.609 RESID 96 (I): CB 38.440 38.440 37.322 1.119 RESID 96 (I): H 8.380 8.380 7.450 0.930 RESID 97 (N): N 117.000 117.000 118.203 -1.203 RESID 97 (N): HA 4.420 4.420 4.392 0.028 RESID 97 (N): C 178.380 178.380 177.724 0.656 RESID 97 (N): CA 57.430 57.430 56.612 0.818 RESID 97 (N): CB 39.030 39.030 38.439 0.591 RESID 97 (N): H 8.730 8.730 7.929 0.801 RESID 98 (A): N 123.790 123.790 122.579 1.211 RESID 98 (A): HA 4.100 4.100 4.083 0.017 RESID 98 (A): C 169.600 169.600 179.031 -9.431 RESID 98 (A): CA 55.890 55.890 54.924 0.966 RESID 98 (A): CB 18.850 18.850 18.225 0.625 RESID 98 (A): H 7.950 7.950 8.176 -0.226 RESID 99 (A): N 122.120 122.120 120.825 1.295 RESID 99 (A): HA 3.930 3.930 3.995 -0.065 RESID 99 (A): C 178.700 178.700 179.954 -1.254 RESID 99 (A): CA 55.920 55.920 54.657 1.263 RESID 99 (A): CB 18.960 18.960 18.558 0.401 RESID 99 (A): H 7.930 7.930 7.457 0.473 RESID 100 (L): N 115.870 115.870 119.030 -3.160 RESID 100 (L): HA 3.900 3.900 4.056 -0.156 RESID 100 (L): C 169.150 169.150 178.600 -9.450 RESID 100 (L): CA 58.140 58.140 56.725 1.415 RESID 100 (L): CB 41.730 41.730 40.431 1.299 RESID 100 (L): H 8.220 8.220 8.012 0.208 RESID 101 (A): N 120.410 120.410 121.953 -1.543 RESID 101 (A): HA 4.100 4.100 4.233 -0.133 RESID 101 (A): C 169.730 169.730 179.023 -9.293 RESID 101 (A): CA 55.680 55.680 54.735 0.945 RESID 101 (A): CB 18.860 18.860 18.392 0.468 RESID 101 (A): H 7.970 7.970 7.986 -0.016 RESID 102 (L): N 115.090 115.090 116.861 -1.771 RESID 102 (L): HA 4.120 4.120 4.312 -0.192 RESID 102 (L): C 169.060 169.060 177.886 -8.826 RESID 102 (L): CA 57.870 57.870 55.903 1.968 RESID 102 (L): CB 43.730 43.730 42.219 1.511 RESID 102 (L): H 7.330 7.330 7.643 -0.313 RESID 103 (I): N 110.170 110.170 111.206 -1.036 RESID 103 (I): HA 4.430 4.430 4.274 0.156 RESID 103 (I): C 176.670 176.670 176.511 0.159 RESID 103 (I): CA 62.520 62.520 62.062 0.458 RESID 103 (I): CB 40.020 40.020 40.528 -0.508 RESID 103 (I): H 7.140 7.140 7.636 -0.496 RESID 104 (D): N 122.560 122.560 120.189 2.371 RESID 104 (D): HA 4.650 4.650 4.688 -0.038 RESID 104 (D): C 176.670 176.670 176.257 0.413 RESID 104 (D): CA 56.220 56.220 55.064 1.156 RESID 104 (D): CB 42.080 42.080 43.627 -1.547 RESID 104 (D): H 8.000 8.000 8.357 -0.357 RESID 105 (E): N 120.750 120.750 115.746 5.004 RESID 105 (E): HA 4.300 4.300 3.967 0.333 RESID 105 (E): C 175.470 175.470 174.959 0.511 RESID 105 (E): CA 57.640 57.640 57.976 -0.336 RESID 105 (E): CB 30.870 30.870 28.154 2.716 RESID 105 (E): H 8.030 8.030 8.552 -0.522 N HA C CA CB H RESID 3 (R): -1.905 0.348 0.587 -1.393 -2.041 0.113 RESID 4 (K): -3.518 -0.270 -1.391 1.704 1.457 0.275 RESID 5 (I): 0.132 0.038 1.384 0.758 -0.351 -0.142 RESID 6 (I): -2.220 0.381 0.268 2.417 2.469 -0.088 RESID 7 (A): -6.410 0.707 -1.333 0.738 3.333 0.045 RESID 8 (V): -5.140 0.487 0.125 0.724 2.895 0.205 RESID 9 (T): -3.398 0.290 -0.836 -0.294 2.367 -0.235 RESID 10 (A): -8.463 -0.635 -1.102 3.685 1.448 -0.782 RESID 11 (C): -0.687 0.462 1.567 -0.516 -0.375 -0.085 RESID 12 (A): -17.278 -0.270 -9.546 2.235 0.548 1.786 RESID 13 (T): -4.979 0.234 -1.209 -2.325 1.409 -0.255 RESID 14 (G): 0.399 ----- -1.263 2.766 ----- 0.233 RESID 15 (V): -2.918 0.339 -0.300 0.126 2.328 0.036 RESID 16 (A): 1.095 -0.003 -8.735 1.740 0.618 0.196 RESID 17 (H): ----- 0.041 -0.590 0.656 1.866 ----- RESID 18 (T): -1.583 -0.313 0.547 0.235 0.951 -0.002 RESID 19 (Y): 2.222 -0.113 0.564 0.840 0.868 0.453 RESID 20 (M): 0.186 0.097 -8.319 1.497 1.756 0.642 RESID 21 (A): 0.296 -0.091 -0.462 1.442 1.548 0.002 RESID 22 (A): -0.841 0.041 -10.555 1.554 1.220 -0.140 RESID 23 (Q): -1.771 -0.088 -0.082 0.860 0.830 0.556 RESID 24 (A): -1.480 0.090 -7.830 0.891 1.200 -0.349 RESID 25 (L): -1.768 -0.184 -0.549 1.686 1.477 -0.451 RESID 26 (K): -0.229 0.004 -9.380 1.181 1.381 -0.299 RESID 27 (K): 0.544 -0.069 -9.643 1.748 1.630 0.311 RESID 28 (G): 19.191 ----- -1.279 1.275 ----- 0.341 RESID 29 (A): -2.340 -0.138 -9.771 1.954 0.366 -0.147 RESID 30 (K): -1.545 0.019 -8.055 2.003 0.923 -0.742 RESID 31 (K): 1.790 -0.052 0.244 1.370 0.934 0.422 RESID 32 (M): -0.422 -0.283 -1.009 2.821 5.050 0.022 RESID 33 (G): 17.603 ----- 0.011 1.440 ----- -0.098 RESID 34 (N): -2.798 0.027 -2.672 -0.548 3.324 0.050 RESID 35 (L): -1.341 -0.021 -0.145 1.368 2.308 -0.023 RESID 36 (I): -4.499 0.594 -2.505 0.357 3.244 -0.072 RESID 37 (K): -2.687 -0.110 -0.452 3.197 4.143 -1.763 RESID 38 (V): -1.871 0.098 -1.206 -0.125 2.554 0.085 RESID 39 (E): -14.225 0.266 -0.155 1.001 0.766 0.108 RESID 40 (T): -1.517 -0.025 0.724 -0.753 1.387 0.198 RESID 41 (Q): -7.489 -0.233 0.549 0.926 -2.951 0.352 RESID 42 (G): -1.840 ----- 1.774 -0.656 ----- -0.189 RESID 43 (A): -0.721 -0.576 -8.280 5.218 2.408 0.612 RESID 44 (T): 6.382 0.571 -0.549 -2.212 2.021 -0.609 RESID 45 (G): 1.562 ----- 0.145 2.016 ----- -0.364 RESID 46 (I): 2.814 0.028 -0.031 2.918 2.180 0.141 RESID 47 (E): -18.172 0.349 -2.887 -2.168 2.999 -0.117 RESID 48 (N): 0.516 -0.515 -0.835 2.741 0.736 0.809 RESID 49 (E): -8.899 -0.324 1.555 0.686 2.147 -0.231 RESID 50 (L): -19.482 0.225 -0.025 0.812 0.346 0.430 RESID 51 (T): 3.319 -0.233 -0.397 1.363 1.577 0.375 RESID 52 (E): -0.675 -0.183 -0.197 1.163 1.095 0.054 RESID 53 (K): -0.989 0.009 -0.186 1.047 0.992 -0.400 RESID 54 (D): -1.229 -0.169 -9.698 0.708 2.352 -0.222 RESID 55 (V): -1.781 -0.278 -0.686 0.043 0.784 0.018 RESID 56 (N): 1.655 -0.271 1.142 2.172 0.644 0.095 RESID 57 (I): -3.211 -0.214 0.344 1.528 1.448 -0.051 RESID 58 (G): 16.436 ----- -1.498 2.035 ----- -0.675 RESID 59 (E): -2.347 0.039 -0.350 0.922 2.715 0.603 RESID 60 (V): 2.004 0.076 -4.371 0.021 1.622 0.364 RESID 61 (V): 3.265 0.252 -0.623 0.095 2.151 -0.155 RESID 62 (I): -2.565 0.148 0.459 0.620 2.831 0.125 RESID 63 (F): -17.536 0.394 -0.658 -2.409 -0.180 0.183 RESID 64 (A): -16.140 0.131 -1.066 0.462 0.701 0.363 RESID 65 (V): -7.504 0.735 0.840 -0.263 3.401 0.093 RESID 66 (D): -3.394 -0.018 -0.541 -1.101 -0.139 -1.425 RESID 67 (T): -3.571 0.056 -0.755 -0.247 -0.270 -0.565 RESID 68 (K): 0.829 -0.287 1.172 1.916 0.477 -0.567 RESID 69 (V): 11.471 -1.155 0.843 4.120 -0.931 0.366 RESID 70 (R): -8.897 -0.176 -1.129 -0.655 0.322 0.916 RESID 71 (N): 2.200 0.066 0.976 0.285 -0.891 0.881 RESID 72 (K): -0.848 -0.591 -0.126 0.820 0.955 0.456 RESID 73 (E): 4.014 0.204 -0.907 1.066 -0.782 2.264 RESID 74 (R): 0.776 -0.375 -1.305 0.936 2.898 -0.608 RESID 75 (F): -6.267 -0.262 -2.448 -0.962 1.416 0.402 RESID 76 (D): 0.467 -0.132 -0.229 1.046 0.488 -0.562 RESID 77 (G): 5.091 ----- 0.019 1.076 ----- 0.662 RESID 78 (K): -0.884 -0.214 0.771 -1.121 -2.853 0.191 RESID 79 (V): 3.594 -0.398 -0.206 3.278 -0.388 0.324 RESID 80 (V): -2.579 -0.118 0.507 0.045 1.735 -0.397 RESID 81 (L): -17.956 -0.349 -0.786 0.796 0.237 -0.453 RESID 82 (E): -15.499 0.190 -0.148 0.650 0.152 0.048 RESID 83 (V): 2.830 0.116 -1.364 0.656 0.385 0.294 RESID 84 (P): ----- -0.023 0.148 0.752 0.930 ----- RESID 85 (V): 0.181 -0.471 -2.422 1.406 0.870 -0.686 RESID 86 (S): 12.041 -0.261 1.698 -0.063 0.828 -0.627 RESID 87 (A): 0.566 -0.022 1.305 1.508 -0.051 0.244 RESID 88 (P): ----- -0.270 -2.028 0.442 1.088 ----- RESID 89 (I): -0.476 -0.521 0.464 2.265 0.742 -1.090 RESID 90 (K): 0.927 -0.321 -0.894 2.226 0.733 -0.262 RESID 91 (D): -7.918 -0.297 -1.379 1.142 2.522 -0.693 RESID 92 (A): -11.748 -0.167 -9.723 1.567 1.795 1.273 RESID 93 (E): 1.276 -0.173 -0.551 1.855 1.503 -0.311 RESID 94 (K): -1.274 -0.184 -8.639 1.394 1.312 0.418 RESID 95 (V): -0.776 -0.096 -1.600 0.862 1.785 -1.362 RESID 96 (I): -1.152 -0.144 -0.133 1.609 1.119 0.930 RESID 97 (N): -1.203 0.028 0.656 0.818 0.591 0.801 RESID 98 (A): 1.211 0.017 -9.431 0.966 0.625 -0.226 RESID 99 (A): 1.295 -0.065 -1.254 1.263 0.401 0.473 RESID 100 (L): -3.160 -0.156 -9.450 1.415 1.299 0.208 RESID 101 (A): -1.543 -0.133 -9.293 0.945 0.468 -0.016 RESID 102 (L): -1.771 -0.192 -8.826 1.968 1.511 -0.313 RESID 103 (I): -1.036 0.156 0.159 0.458 -0.508 -0.496 RESID 104 (D): 2.371 -0.038 0.413 1.156 -1.547 -0.357 RESID 105 (E): 5.004 0.333 0.511 -0.336 2.716 -0.522 DATA CS_STAT_INFO N RMS: 6.785 ppm Count: 101 Average Difference: 1.659 +/- 6.612 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 111 Average Difference: 0.050 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 3.848 ppm Count: 104 Average Difference: 1.787 +/- 3.425 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 104 Average Difference: -0.972 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 97 Average Difference: -1.182 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 101 Average Difference: -0.014 +/- 0.582 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 121.342 -0.392 RESID 2 (K): HA 4.330 4.330 4.411 -0.081 RESID 2 (K): C 176.040 176.040 176.612 -0.572 RESID 2 (K): CA 57.850 57.850 56.543 1.307 RESID 2 (K): CB 33.480 33.480 31.973 1.507 RESID 2 (K): H 8.220 8.220 8.265 -0.045 RESID 3 (R): N 120.340 120.340 124.449 -4.109 RESID 3 (R): HA 4.660 4.660 4.521 0.139 RESID 3 (R): C 175.960 175.960 175.309 0.651 RESID 3 (R): CA 53.810 53.810 54.064 -0.254 RESID 3 (R): CB 29.710 29.710 33.782 -4.072 RESID 3 (R): H 8.220 8.220 9.135 -0.915 RESID 4 (K): N 121.540 121.540 121.902 -0.362 RESID 4 (K): HA 4.770 4.770 4.624 0.146 RESID 4 (K): C 174.820 174.820 175.807 -0.987 RESID 4 (K): CA 57.230 57.230 54.939 2.291 RESID 4 (K): CB 33.800 33.800 31.868 1.932 RESID 4 (K): H 8.880 8.880 8.114 0.766 RESID 5 (I): N 125.030 125.030 126.998 -1.968 RESID 5 (I): HA 4.530 4.530 4.968 -0.438 RESID 5 (I): C 175.420 175.420 174.529 0.891 RESID 5 (I): CA 61.120 61.120 60.147 0.973 RESID 5 (I): CB 41.880 41.880 40.941 0.939 RESID 5 (I): H 8.760 8.760 9.108 -0.348 RESID 6 (I): N 119.270 119.270 123.066 -3.796 RESID 6 (I): HA 5.440 5.440 5.223 0.217 RESID 6 (I): C 173.880 173.880 173.897 -0.017 RESID 6 (I): CA 60.480 60.480 58.217 2.263 RESID 6 (I): CB 42.120 42.120 39.542 2.578 RESID 6 (I): H 8.110 8.110 8.431 -0.321 RESID 7 (A): N 122.330 122.330 128.613 -6.283 RESID 7 (A): HA 5.780 5.780 5.294 0.486 RESID 7 (A): C 173.950 173.950 175.146 -1.196 RESID 7 (A): CA 51.280 51.280 50.073 1.207 RESID 7 (A): CB 25.930 25.930 22.978 2.952 RESID 7 (A): H 8.790 8.790 9.109 -0.319 RESID 8 (V): N 119.860 119.860 121.757 -1.897 RESID 8 (V): HA 5.190 5.190 4.375 0.815 RESID 8 (V): C 175.590 175.590 174.803 0.787 RESID 8 (V): CA 61.340 61.340 60.349 0.991 RESID 8 (V): CB 36.650 36.650 33.840 2.810 RESID 8 (V): H 8.950 8.950 8.506 0.444 RESID 9 (T): N 116.320 116.320 118.354 -2.034 RESID 9 (T): HA 5.500 5.500 5.402 0.098 RESID 9 (T): C 172.920 172.920 173.293 -0.373 RESID 9 (T): CA 59.470 59.470 59.228 0.242 RESID 9 (T): CB 71.510 71.510 70.259 1.251 RESID 9 (T): H 8.860 8.860 8.993 -0.133 RESID 10 (A): N 121.780 121.780 127.871 -6.091 RESID 10 (A): HA 4.800 4.800 5.034 -0.234 RESID 10 (A): C 174.680 174.680 175.449 -0.769 RESID 10 (A): CA 54.300 54.300 51.157 3.143 RESID 10 (A): CB 22.940 22.940 23.317 -0.377 RESID 10 (A): H 7.710 7.710 9.044 -1.334 RESID 11 (C): N 121.780 121.780 119.424 2.356 RESID 11 (C): HA 5.160 5.160 4.801 0.359 RESID 11 (C): C 174.700 174.700 173.891 0.809 RESID 11 (C): CA 57.150 57.150 57.602 -0.452 RESID 11 (C): CB 30.830 30.830 31.106 -0.276 RESID 11 (C): H 8.140 8.140 8.205 -0.065 RESID 12 (A): N 113.900 113.900 129.271 -15.371 RESID 12 (A): HA 4.220 4.220 4.700 -0.480 RESID 12 (A): C 168.950 168.950 177.996 -9.046 RESID 12 (A): CA 55.270 55.270 53.571 1.699 RESID 12 (A): CB 20.320 20.320 19.994 0.326 RESID 12 (A): H 10.630 10.630 9.571 1.059 RESID 13 (T): N 109.490 109.490 114.349 -4.859 RESID 13 (T): HA 4.390 4.390 4.319 0.071 RESID 13 (T): C 174.870 174.870 176.613 -1.743 RESID 13 (T): CA 62.910 62.910 64.704 -1.794 RESID 13 (T): CB 70.640 70.640 69.513 1.127 RESID 13 (T): H 8.180 8.180 8.151 0.029 RESID 14 (G): N 111.450 111.450 111.665 -0.215 RESID 14 (G): C 173.680 173.680 174.935 -1.255 RESID 14 (G): CA 47.050 47.050 44.226 2.824 RESID 14 (G): H 7.880 7.880 8.106 -0.226 RESID 15 (V): N 119.530 119.530 123.357 -3.827 RESID 15 (V): HA 4.110 4.110 3.621 0.489 RESID 15 (V): C 176.860 176.860 178.160 -1.300 RESID 15 (V): CA 64.740 64.740 65.407 -0.667 RESID 15 (V): CB 33.690 33.690 31.315 2.375 RESID 15 (V): H 8.250 8.250 7.877 0.373 RESID 16 (A): N 123.230 123.230 121.439 1.791 RESID 16 (A): HA 4.230 4.230 4.269 -0.039 RESID 16 (A): C 170.610 170.610 179.623 -9.013 RESID 16 (A): CA 56.280 56.280 54.728 1.552 RESID 16 (A): CB 19.320 19.320 18.397 0.923 RESID 16 (A): H 8.430 8.430 8.364 0.066 RESID 17 (H): HA 4.380 4.380 4.266 0.114 RESID 17 (H): C 177.260 177.260 177.704 -0.444 RESID 17 (H): CA 60.060 60.060 58.554 1.506 RESID 17 (H): CB 31.990 31.990 29.926 2.064 RESID 18 (T): N 115.830 115.830 116.407 -0.577 RESID 18 (T): HA 3.540 3.540 3.881 -0.341 RESID 18 (T): C 176.690 176.690 175.781 0.909 RESID 18 (T): CA 67.700 67.700 67.335 0.365 RESID 18 (T): CB 69.550 69.550 68.612 0.938 RESID 18 (T): H 7.590 7.590 7.801 -0.211 RESID 19 (Y): N 121.050 121.050 117.809 3.241 RESID 19 (Y): HA 4.340 4.340 4.463 -0.123 RESID 19 (Y): C 178.420 178.420 177.583 0.837 RESID 19 (Y): CA 61.220 61.220 60.232 0.988 RESID 19 (Y): CB 38.400 38.400 37.733 0.666 RESID 19 (Y): H 7.710 7.710 7.462 0.248 RESID 20 (M): N 120.220 120.220 120.462 -0.242 RESID 20 (M): HA 4.160 4.160 4.265 -0.105 RESID 20 (M): C 169.550 169.550 177.631 -8.081 RESID 20 (M): CA 60.050 60.050 56.323 3.727 RESID 20 (M): CB 34.410 34.410 32.461 1.949 RESID 20 (M): H 8.470 8.470 7.693 0.777 RESID 21 (A): N 122.280 122.280 121.524 0.756 RESID 21 (A): HA 3.870 3.870 3.998 -0.128 RESID 21 (A): C 178.630 178.630 179.087 -0.457 RESID 21 (A): CA 56.760 56.760 54.997 1.763 RESID 21 (A): CB 19.690 19.690 17.987 1.703 RESID 21 (A): H 8.490 8.490 8.476 0.014 RESID 22 (A): N 120.240 120.240 120.338 -0.098 RESID 22 (A): HA 3.900 3.900 3.853 0.047 RESID 22 (A): C 169.200 169.200 179.693 -10.493 RESID 22 (A): CA 56.880 56.880 55.258 1.622 RESID 22 (A): CB 19.560 19.560 18.217 1.343 RESID 22 (A): H 7.660 7.660 7.669 -0.009 RESID 23 (Q): N 116.680 116.680 117.507 -0.827 RESID 23 (Q): HA 3.940 3.940 4.178 -0.238 RESID 23 (Q): C 178.500 178.500 178.382 0.118 RESID 23 (Q): CA 59.550 59.550 57.865 1.685 RESID 23 (Q): CB 29.660 29.660 28.477 1.183 RESID 23 (Q): H 8.430 8.430 7.727 0.703 RESID 24 (A): N 121.760 121.760 124.254 -2.494 RESID 24 (A): HA 4.140 4.140 4.014 0.126 RESID 24 (A): C 171.490 171.490 179.507 -8.017 RESID 24 (A): CA 56.060 56.060 55.404 0.656 RESID 24 (A): CB 19.760 19.760 18.354 1.406 RESID 24 (A): H 8.130 8.130 8.395 -0.265 RESID 25 (L): N 118.730 118.730 118.208 0.522 RESID 25 (L): HA 3.850 3.850 3.851 -0.001 RESID 25 (L): C 177.990 177.990 179.249 -1.259 RESID 25 (L): CA 59.280 59.280 57.725 1.555 RESID 25 (L): CB 43.190 43.190 41.519 1.671 RESID 25 (L): H 8.030 8.030 8.438 -0.408 RESID 26 (K): N 118.850 118.850 119.674 -0.824 RESID 26 (K): HA 3.840 3.840 3.919 -0.079 RESID 26 (K): C 169.460 169.460 178.988 -9.528 RESID 26 (K): CA 61.420 61.420 59.988 1.432 RESID 26 (K): CB 33.440 33.440 32.036 1.404 RESID 26 (K): H 8.000 8.000 7.461 0.539 RESID 27 (K): N 120.350 120.350 119.614 0.736 RESID 27 (K): HA 3.990 3.990 4.047 -0.057 RESID 27 (K): C 169.670 169.670 179.314 -9.644 RESID 27 (K): CA 60.700 60.700 59.128 1.572 RESID 27 (K): CB 33.620 33.620 31.980 1.639 RESID 27 (K): H 8.350 8.350 8.266 0.084 RESID 28 (G): N 125.170 125.170 106.151 19.019 RESID 28 (G): C 174.520 174.520 175.697 -1.177 RESID 28 (G): CA 47.870 47.870 46.913 0.957 RESID 28 (G): H 8.410 8.410 8.250 0.160 RESID 29 (A): N 122.370 122.370 124.800 -2.430 RESID 29 (A): HA 3.820 3.820 4.117 -0.297 RESID 29 (A): C 169.050 169.050 179.847 -10.797 RESID 29 (A): CA 56.840 56.840 55.025 1.815 RESID 29 (A): CB 18.800 18.800 18.495 0.304 RESID 29 (A): H 8.280 8.280 8.224 0.056 RESID 30 (K): N 117.490 117.490 117.892 -0.402 RESID 30 (K): HA 4.130 4.130 4.173 -0.043 RESID 30 (K): C 170.330 170.330 179.073 -8.743 RESID 30 (K): CA 60.420 60.420 58.193 2.227 RESID 30 (K): CB 33.230 33.230 32.129 1.101 RESID 30 (K): H 7.720 7.720 8.453 -0.733 RESID 31 (K): N 121.050 121.050 120.274 0.776 RESID 31 (K): HA 4.020 4.020 4.090 -0.070 RESID 31 (K): C 178.160 178.160 178.447 -0.287 RESID 31 (K): CA 60.360 60.360 58.729 1.631 RESID 31 (K): CB 33.380 33.380 32.159 1.221 RESID 31 (K): H 7.930 7.930 7.778 0.152 RESID 32 (M): N 114.620 114.620 114.235 0.385 RESID 32 (M): HA 4.240 4.240 4.408 -0.168 RESID 32 (M): C 175.810 175.810 177.319 -1.509 RESID 32 (M): CA 57.400 57.400 55.769 1.631 RESID 32 (M): CB 37.710 37.710 33.363 4.347 RESID 32 (M): H 7.420 7.420 7.963 -0.543 RESID 33 (G): N 124.900 124.900 107.226 17.674 RESID 33 (G): C 174.340 174.340 172.869 1.471 RESID 33 (G): CA 46.830 46.830 44.911 1.919 RESID 33 (G): H 7.860 7.860 8.298 -0.438 RESID 34 (N): N 116.070 116.070 117.055 -0.985 RESID 34 (N): HA 5.210 5.210 5.607 -0.397 RESID 34 (N): C 173.080 173.080 173.482 -0.402 RESID 34 (N): CA 52.770 52.770 52.301 0.469 RESID 34 (N): CB 42.880 42.880 42.565 0.315 RESID 34 (N): H 8.160 8.160 8.143 0.017 RESID 35 (L): N 121.450 121.450 121.675 -0.225 RESID 35 (L): HA 4.620 4.620 4.880 -0.260 RESID 35 (L): C 174.930 174.930 175.344 -0.414 RESID 35 (L): CA 55.150 55.150 53.391 1.759 RESID 35 (L): CB 44.760 44.760 42.422 2.338 RESID 35 (L): H 8.770 8.770 8.566 0.204 RESID 36 (I): N 119.690 119.690 123.645 -3.955 RESID 36 (I): HA 5.660 5.660 5.154 0.506 RESID 36 (I): C 172.620 172.620 174.907 -2.287 RESID 36 (I): CA 59.410 59.410 59.285 0.125 RESID 36 (I): CB 44.340 44.340 41.557 2.783 RESID 36 (I): H 8.390 8.390 8.583 -0.193 RESID 37 (K): N 126.230 126.230 129.153 -2.923 RESID 37 (K): HA 4.590 4.590 4.756 -0.166 RESID 37 (K): C 174.340 174.340 174.847 -0.507 RESID 37 (K): CA 57.050 57.050 53.779 3.271 RESID 37 (K): CB 36.860 36.860 32.851 4.009 RESID 37 (K): H 7.210 7.210 8.807 -1.597 RESID 38 (V): N 124.270 124.270 120.812 3.458 RESID 38 (V): HA 4.920 4.920 5.281 -0.361 RESID 38 (V): C 174.660 174.660 175.844 -1.184 RESID 38 (V): CA 61.420 61.420 58.809 2.611 RESID 38 (V): CB 35.020 35.020 33.239 1.781 RESID 38 (V): H 8.760 8.760 8.525 0.235 RESID 39 (E): N 114.800 114.800 125.130 -10.330 RESID 39 (E): HA 5.020 5.020 4.665 0.355 RESID 39 (E): C 175.680 175.680 175.767 -0.087 RESID 39 (E): CA 55.680 55.680 54.283 1.397 RESID 39 (E): CB 33.940 33.940 32.519 1.421 RESID 39 (E): H 9.210 9.210 8.812 0.398 RESID 40 (T): N 115.120 115.120 120.096 -4.976 RESID 40 (T): HA 5.180 5.180 4.785 0.395 RESID 40 (T): C 174.200 174.200 173.974 0.226 RESID 40 (T): CA 59.710 59.710 60.730 -1.020 RESID 40 (T): CB 71.270 71.270 68.869 2.401 RESID 40 (T): H 8.500 8.500 8.531 -0.031 RESID 41 (Q): N 119.850 119.850 127.651 -7.801 RESID 41 (Q): HA 4.990 4.990 4.445 0.545 RESID 41 (Q): C 175.110 175.110 176.463 -1.353 RESID 41 (Q): CA 54.980 54.980 54.119 0.861 RESID 41 (Q): CB 29.780 29.780 28.304 1.476 RESID 41 (Q): H 8.470 8.470 8.945 -0.475 RESID 42 (G): N 109.530 109.530 113.218 -3.688 RESID 42 (G): C 174.750 174.750 173.301 1.449 RESID 42 (G): CA 45.630 45.630 44.497 1.133 RESID 42 (G): H 7.890 7.890 8.501 -0.611 RESID 43 (A): N 123.850 123.850 124.863 -1.013 RESID 43 (A): HA 4.170 4.170 3.989 0.181 RESID 43 (A): C 169.490 169.490 177.525 -8.035 RESID 43 (A): CA 56.170 56.170 52.597 3.573 RESID 43 (A): CB 19.910 19.910 17.371 2.539 RESID 43 (A): H 8.730 8.730 8.211 0.519 RESID 44 (T): N 122.380 122.380 111.183 11.197 RESID 44 (T): HA 4.390 4.390 3.838 0.552 RESID 44 (T): C 174.260 174.260 174.396 -0.136 RESID 44 (T): CA 62.190 62.190 64.751 -2.561 RESID 44 (T): CB 70.080 70.080 68.373 1.707 RESID 44 (T): H 7.950 7.950 8.846 -0.896 RESID 45 (G): N 109.360 109.360 109.403 -0.043 RESID 45 (G): C 172.380 172.380 172.604 -0.224 RESID 45 (G): CA 45.510 45.510 44.233 1.277 RESID 45 (G): H 7.560 7.560 7.786 -0.226 RESID 46 (I): N 122.050 122.050 126.177 -4.127 RESID 46 (I): HA 4.780 4.780 4.393 0.387 RESID 46 (I): C 176.010 176.010 175.904 0.106 RESID 46 (I): CA 61.950 61.950 61.589 0.361 RESID 46 (I): CB 40.810 40.810 38.470 2.340 RESID 46 (I): H 8.480 8.480 8.351 0.129 RESID 47 (E): N 109.160 109.160 126.739 -17.579 RESID 47 (E): HA 4.660 4.660 4.367 0.293 RESID 47 (E): C 174.750 174.750 177.258 -2.508 RESID 47 (E): CA 55.940 55.940 57.494 -1.554 RESID 47 (E): CB 33.640 33.640 30.548 3.092 RESID 47 (E): H 9.000 9.000 8.624 0.376 RESID 48 (N): N 120.510 120.510 117.933 2.577 RESID 48 (N): HA 4.230 4.230 4.670 -0.440 RESID 48 (N): C 173.090 173.090 174.317 -1.227 RESID 48 (N): CA 54.770 54.770 54.111 0.659 RESID 48 (N): CB 38.800 38.800 39.203 -0.404 RESID 48 (N): H 8.930 8.930 8.143 0.787 RESID 49 (E): N 114.160 114.160 118.218 -4.058 RESID 49 (E): HA 3.890 3.890 4.222 -0.332 RESID 49 (E): C 177.780 177.780 175.235 2.545 RESID 49 (E): CA 57.870 57.870 56.715 1.155 RESID 49 (E): CB 31.900 31.900 28.619 3.281 RESID 49 (E): H 7.690 7.690 8.136 -0.446 RESID 50 (L): N 109.440 109.440 126.662 -17.222 RESID 50 (L): HA 4.680 4.680 4.594 0.086 RESID 50 (L): C 177.490 177.490 177.159 0.331 RESID 50 (L): CA 55.520 55.520 54.457 1.063 RESID 50 (L): CB 43.440 43.440 43.147 0.293 RESID 50 (L): H 9.560 9.560 9.271 0.289 RESID 51 (T): N 117.490 117.490 113.379 4.111 RESID 51 (T): HA 4.420 4.420 4.356 0.064 RESID 51 (T): C 175.010 175.010 175.401 -0.391 RESID 51 (T): CA 61.230 61.230 59.955 1.276 RESID 51 (T): CB 72.860 72.860 70.946 1.914 RESID 51 (T): H 9.380 9.380 8.270 1.110 RESID 52 (E): N 120.490 120.490 124.063 -3.573 RESID 52 (E): HA 3.860 3.860 3.747 0.113 RESID 52 (E): C 178.660 178.660 178.313 0.347 RESID 52 (E): CA 61.130 61.130 60.948 0.182 RESID 52 (E): CB 30.280 30.280 29.452 0.828 RESID 52 (E): H 8.910 8.910 8.996 -0.086 RESID 53 (K): N 118.660 118.660 117.605 1.055 RESID 53 (K): HA 4.020 4.020 4.023 -0.003 RESID 53 (K): C 178.190 178.190 178.827 -0.637 RESID 53 (K): CA 60.390 60.390 59.307 1.083 RESID 53 (K): CB 33.210 33.210 32.103 1.107 RESID 53 (K): H 7.890 7.890 8.096 -0.206 RESID 54 (D): N 118.400 118.400 119.365 -0.965 RESID 54 (D): HA 4.200 4.200 4.464 -0.264 RESID 54 (D): C 169.070 169.070 178.688 -9.618 RESID 54 (D): CA 58.300 58.300 56.996 1.304 RESID 54 (D): CB 43.110 43.110 40.810 2.300 RESID 54 (D): H 7.440 7.440 7.539 -0.099 RESID 55 (V): N 118.420 118.420 118.811 -0.391 RESID 55 (V): HA 3.520 3.520 3.748 -0.228 RESID 55 (V): C 176.980 176.980 176.961 0.019 RESID 55 (V): CA 66.950 66.950 66.393 0.557 RESID 55 (V): CB 32.360 32.360 31.675 0.684 RESID 55 (V): H 8.150 8.150 8.340 -0.190 RESID 56 (N): N 117.100 117.100 115.222 1.878 RESID 56 (N): HA 4.410 4.410 4.510 -0.100 RESID 56 (N): C 177.330 177.330 176.463 0.867 RESID 56 (N): CA 57.170 57.170 54.916 2.254 RESID 56 (N): CB 39.930 39.930 38.854 1.076 RESID 56 (N): H 8.000 8.000 7.759 0.241 RESID 57 (I): N 115.580 115.580 117.359 -1.779 RESID 57 (I): HA 3.950 3.950 4.022 -0.072 RESID 57 (I): C 176.980 176.980 177.062 -0.082 RESID 57 (I): CA 63.240 63.240 61.980 1.260 RESID 57 (I): CB 39.890 39.890 38.052 1.838 RESID 57 (I): H 7.600 7.600 7.088 0.512 RESID 58 (G): N 124.080 124.080 105.985 18.095 RESID 58 (G): C 173.190 173.190 173.243 -0.053 RESID 58 (G): CA 47.110 47.110 44.689 2.421 RESID 58 (G): H 7.630 7.630 7.545 0.085 RESID 59 (E): N 123.240 123.240 120.351 2.889 RESID 59 (E): HA 4.240 4.240 4.455 -0.215 RESID 59 (E): C 176.750 176.750 176.424 0.326 RESID 59 (E): CA 59.830 59.830 57.673 2.157 RESID 59 (E): CB 33.100 33.100 31.820 1.280 RESID 59 (E): H 9.350 9.350 8.717 0.633 RESID 60 (V): N 114.370 114.370 114.996 -0.626 RESID 60 (V): HA 4.410 4.410 4.395 0.015 RESID 60 (V): C 170.270 170.270 174.210 -3.940 RESID 60 (V): CA 60.710 60.710 61.221 -0.511 RESID 60 (V): CB 35.150 35.150 33.346 1.804 RESID 60 (V): H 7.640 7.640 7.380 0.260 RESID 61 (V): N 125.780 125.780 124.513 1.267 RESID 61 (V): HA 4.970 4.970 5.249 -0.279 RESID 61 (V): C 174.450 174.450 175.451 -1.001 RESID 61 (V): CA 60.260 60.260 60.400 -0.140 RESID 61 (V): CB 34.710 34.710 33.737 0.973 RESID 61 (V): H 8.290 8.290 8.676 -0.386 RESID 62 (I): N 124.740 124.740 126.685 -1.945 RESID 62 (I): HA 4.820 4.820 4.710 0.110 RESID 62 (I): C 175.020 175.020 174.466 0.554 RESID 62 (I): CA 60.490 60.490 60.147 0.343 RESID 62 (I): CB 42.560 42.560 40.176 2.384 RESID 62 (I): H 8.580 8.580 8.895 -0.315 RESID 63 (F): N 109.510 109.510 127.378 -17.868 RESID 63 (F): HA 5.490 5.490 5.023 0.467 RESID 63 (F): C 173.600 173.600 173.784 -0.184 RESID 63 (F): CA 53.020 53.020 56.176 -3.156 RESID 63 (F): CB 40.150 40.150 42.272 -2.122 RESID 63 (F): H 9.320 9.320 9.300 0.020 RESID 64 (A): N 112.790 112.790 129.575 -16.785 RESID 64 (A): HA 5.430 5.430 5.696 -0.266 RESID 64 (A): C 175.040 175.040 175.552 -0.512 RESID 64 (A): CA 50.740 50.740 49.887 0.853 RESID 64 (A): CB 19.690 19.690 20.161 -0.471 RESID 64 (A): H 8.840 8.840 9.086 -0.246 RESID 65 (V): N 110.260 110.260 118.923 -8.663 RESID 65 (V): HA 5.690 5.690 5.213 0.477 RESID 65 (V): C 175.380 175.380 174.241 1.139 RESID 65 (V): CA 59.060 59.060 59.632 -0.571 RESID 65 (V): CB 38.800 38.800 35.154 3.646 RESID 65 (V): H 8.080 8.080 7.611 0.469 RESID 66 (D): N 119.250 119.250 123.759 -4.509 RESID 66 (D): HA 4.870 4.870 4.770 0.100 RESID 66 (D): C 175.600 175.600 175.354 0.246 RESID 66 (D): CA 53.780 53.780 53.973 -0.193 RESID 66 (D): CB 42.910 42.910 42.484 0.426 RESID 66 (D): H 7.760 7.760 8.771 -1.011 RESID 67 (T): N 112.330 112.330 111.343 0.987 RESID 67 (T): HA 4.510 4.510 4.434 0.076 RESID 67 (T): C 172.370 172.370 173.086 -0.716 RESID 67 (T): CA 59.650 59.650 59.568 0.082 RESID 67 (T): CB 70.230 70.230 70.146 0.084 RESID 67 (T): H 7.070 7.070 7.328 -0.258 RESID 68 (K): N 121.380 121.380 123.828 -2.448 RESID 68 (K): HA 4.080 4.080 4.309 -0.229 RESID 68 (K): C 176.250 176.250 174.685 1.565 RESID 68 (K): CA 57.470 57.470 57.021 0.449 RESID 68 (K): CB 34.020 34.020 33.052 0.968 RESID 68 (K): H 7.540 7.540 8.303 -0.763 RESID 69 (V): N 125.310 125.310 124.578 0.732 RESID 69 (V): HA 3.320 3.320 4.260 -0.940 RESID 69 (V): C 175.890 175.890 175.676 0.214 RESID 69 (V): CA 64.110 64.110 61.618 2.492 RESID 69 (V): CB 33.810 33.810 33.248 0.562 RESID 69 (V): H 8.320 8.320 8.477 -0.157 RESID 70 (R): N 111.240 111.240 125.375 -14.135 RESID 70 (R): HA 4.160 4.160 4.343 -0.183 RESID 70 (R): C 177.030 177.030 177.840 -0.810 RESID 70 (R): CA 57.630 57.630 58.801 -1.171 RESID 70 (R): CB 31.440 31.440 30.613 0.828 RESID 70 (R): H 9.580 9.580 8.830 0.750 RESID 71 (N): N 120.660 120.660 117.685 2.975 RESID 71 (N): HA 4.670 4.670 4.680 -0.010 RESID 71 (N): C 177.530 177.530 176.743 0.787 RESID 71 (N): CA 54.770 54.770 53.991 0.779 RESID 71 (N): CB 37.130 37.130 37.983 -0.853 RESID 71 (N): H 9.170 9.170 8.611 0.559 RESID 72 (K): N 120.730 120.730 122.160 -1.430 RESID 72 (K): HA 4.010 4.010 4.691 -0.681 RESID 72 (K): C 177.790 177.790 178.475 -0.685 RESID 72 (K): CA 59.910 59.910 59.739 0.171 RESID 72 (K): CB 33.260 33.260 32.294 0.966 RESID 72 (K): H 8.400 8.400 8.370 0.030 RESID 73 (E): N 122.670 122.670 117.973 4.697 RESID 73 (E): HA 4.160 4.160 4.073 0.087 RESID 73 (E): C 177.620 177.620 179.037 -1.417 RESID 73 (E): CA 60.380 60.380 59.015 1.365 RESID 73 (E): CB 28.660 28.660 29.142 -0.482 RESID 73 (E): H 9.960 9.960 8.030 1.930 RESID 74 (R): N 117.370 117.370 117.545 -0.175 RESID 74 (R): HA 3.770 3.770 4.178 -0.408 RESID 74 (R): C 177.380 177.380 176.939 0.441 RESID 74 (R): CA 59.010 59.010 57.615 1.395 RESID 74 (R): CB 32.720 32.720 29.659 3.061 RESID 74 (R): H 6.830 6.830 7.769 -0.939 RESID 75 (F): N 112.920 112.920 117.943 -5.023 RESID 75 (F): HA 4.280 4.280 4.656 -0.376 RESID 75 (F): C 174.870 174.870 174.920 -0.050 RESID 75 (F): CA 57.370 57.370 58.865 -1.495 RESID 75 (F): CB 39.380 39.380 39.217 0.163 RESID 75 (F): H 7.670 7.670 7.881 -0.211 RESID 76 (D): N 121.780 121.780 119.890 1.890 RESID 76 (D): HA 4.380 4.380 4.686 -0.306 RESID 76 (D): C 177.380 177.380 177.132 0.248 RESID 76 (D): CA 57.700 57.700 55.740 1.960 RESID 76 (D): CB 41.270 41.270 42.412 -1.142 RESID 76 (D): H 7.210 7.210 7.435 -0.225 RESID 77 (G): N 111.910 111.910 110.279 1.631 RESID 77 (G): C 174.310 174.310 173.874 0.436 RESID 77 (G): CA 46.290 46.290 45.622 0.668 RESID 77 (G): H 8.920 8.920 8.767 0.153 RESID 78 (K): N 117.910 117.910 118.686 -0.776 RESID 78 (K): HA 4.540 4.540 4.837 -0.297 RESID 78 (K): C 175.910 175.910 175.129 0.781 RESID 78 (K): CA 53.410 53.410 55.029 -1.619 RESID 78 (K): CB 32.780 32.780 35.451 -2.671 RESID 78 (K): H 7.700 7.700 7.642 0.058 RESID 79 (V): N 124.500 124.500 122.576 1.924 RESID 79 (V): HA 3.850 3.850 4.390 -0.540 RESID 79 (V): C 174.140 174.140 174.195 -0.055 RESID 79 (V): CA 64.810 64.810 60.969 3.841 RESID 79 (V): CB 32.390 32.390 32.588 -0.198 RESID 79 (V): H 8.890 8.890 8.630 0.260 RESID 80 (V): N 125.810 125.810 129.175 -3.365 RESID 80 (V): HA 4.690 4.690 4.620 0.070 RESID 80 (V): C 175.270 175.270 175.029 0.241 RESID 80 (V): CA 60.670 60.670 60.984 -0.314 RESID 80 (V): CB 35.970 35.970 32.775 3.195 RESID 80 (V): H 7.860 7.860 8.526 -0.666 RESID 81 (L): N 110.550 110.550 130.516 -19.966 RESID 81 (L): HA 4.490 4.490 4.691 -0.201 RESID 81 (L): C 173.930 173.930 174.891 -0.961 RESID 81 (L): CA 54.410 54.410 53.661 0.749 RESID 81 (L): CB 45.100 45.100 42.075 3.025 RESID 81 (L): H 8.790 8.790 9.227 -0.437 RESID 82 (E): N 111.070 111.070 128.497 -17.427 RESID 82 (E): HA 5.460 5.460 5.360 0.100 RESID 82 (E): C 175.440 175.440 175.407 0.033 RESID 82 (E): CA 56.010 56.010 55.141 0.869 RESID 82 (E): CB 32.100 32.100 31.535 0.565 RESID 82 (E): H 8.750 8.750 8.642 0.108 RESID 83 (V): N 119.980 119.980 121.395 -1.415 RESID 83 (V): HA 4.950 4.950 4.716 0.234 RESID 83 (V): C 172.120 172.120 173.285 -1.165 RESID 83 (V): CA 58.760 58.760 58.175 0.585 RESID 83 (V): CB 34.570 34.570 33.613 0.957 RESID 83 (V): H 9.390 9.390 8.971 0.419 RESID 84 (P): HA 4.740 4.740 4.499 0.241 RESID 84 (P): C 178.300 178.300 178.272 0.028 RESID 84 (P): CA 63.330 63.330 62.806 0.524 RESID 84 (P): CB 33.430 33.430 32.233 1.197 RESID 85 (V): N 122.390 122.390 122.740 -0.350 RESID 85 (V): HA 3.320 3.320 3.755 -0.435 RESID 85 (V): C 174.190 174.190 176.308 -2.118 RESID 85 (V): CA 66.540 66.540 64.674 1.866 RESID 85 (V): CB 32.970 32.970 32.169 0.802 RESID 85 (V): H 7.240 7.240 8.562 -1.322 RESID 86 (S): N 125.590 125.590 112.720 12.870 RESID 86 (S): HA 4.020 4.020 4.280 -0.260 RESID 86 (S): C 176.940 176.940 175.447 1.493 RESID 86 (S): CA 60.200 60.200 60.160 0.040 RESID 86 (S): CB 64.060 64.060 63.315 0.745 RESID 86 (S): H 7.600 7.600 8.115 -0.515 RESID 87 (A): N 125.200 125.200 124.026 1.174 RESID 87 (A): HA 4.280 4.280 4.369 -0.089 RESID 87 (A): C 177.370 177.370 175.967 1.403 RESID 87 (A): CA 57.600 57.600 55.781 1.819 RESID 87 (A): CB 16.620 16.620 16.910 -0.290 RESID 87 (A): H 7.870 7.870 7.706 0.164 RESID 88 (P): HA 4.000 4.000 4.342 -0.342 RESID 88 (P): C 175.090 175.090 176.494 -1.404 RESID 88 (P): CA 65.410 65.410 64.485 0.925 RESID 88 (P): CB 32.130 32.130 30.999 1.131 RESID 89 (I): N 114.700 114.700 116.945 -2.245 RESID 89 (I): HA 3.310 3.310 3.954 -0.644 RESID 89 (I): C 177.850 177.850 177.325 0.525 RESID 89 (I): CA 66.320 66.320 63.322 2.998 RESID 89 (I): CB 38.790 38.790 37.967 0.823 RESID 89 (I): H 6.300 6.300 7.270 -0.970 RESID 90 (K): N 118.530 118.530 119.502 -0.972 RESID 90 (K): HA 4.060 4.060 4.336 -0.276 RESID 90 (K): C 177.390 177.390 178.142 -0.752 RESID 90 (K): CA 59.710 59.710 58.198 1.512 RESID 90 (K): CB 33.940 33.940 34.090 -0.150 RESID 90 (K): H 7.440 7.440 7.712 -0.272 RESID 91 (D): N 114.670 114.670 121.486 -6.816 RESID 91 (D): HA 4.530 4.530 4.792 -0.262 RESID 91 (D): C 174.350 174.350 175.676 -1.326 RESID 91 (D): CA 55.120 55.120 54.064 1.056 RESID 91 (D): CB 41.530 41.530 39.549 1.981 RESID 91 (D): H 7.700 7.700 8.629 -0.929 RESID 92 (A): N 111.350 111.350 122.866 -11.516 RESID 92 (A): HA 3.830 3.830 3.963 -0.133 RESID 92 (A): C 169.330 169.330 179.061 -9.731 RESID 92 (A): CA 57.220 57.220 55.710 1.510 RESID 92 (A): CB 20.700 20.700 18.739 1.961 RESID 92 (A): H 8.860 8.860 7.520 1.340 RESID 93 (E): N 117.860 117.860 117.000 0.860 RESID 93 (E): HA 3.860 3.860 3.961 -0.101 RESID 93 (E): C 177.970 177.970 178.592 -0.622 RESID 93 (E): CA 61.240 61.240 59.373 1.867 RESID 93 (E): CB 30.570 30.570 29.218 1.352 RESID 93 (E): H 8.520 8.520 8.816 -0.296 RESID 94 (K): N 119.790 119.790 120.369 -0.579 RESID 94 (K): HA 3.930 3.930 4.062 -0.132 RESID 94 (K): C 169.840 169.840 178.698 -8.858 RESID 94 (K): CA 60.600 60.600 59.354 1.246 RESID 94 (K): CB 33.550 33.550 32.047 1.503 RESID 94 (K): H 7.670 7.670 7.344 0.326 RESID 95 (V): N 118.850 118.850 120.017 -1.167 RESID 95 (V): HA 3.590 3.590 3.665 -0.075 RESID 95 (V): C 176.620 176.620 178.028 -1.408 RESID 95 (V): CA 67.220 67.220 66.670 0.550 RESID 95 (V): CB 32.880 32.880 31.642 1.238 RESID 95 (V): H 7.150 7.150 8.342 -1.192 RESID 96 (I): N 119.120 119.120 120.075 -0.955 RESID 96 (I): HA 3.380 3.380 3.545 -0.165 RESID 96 (I): C 177.750 177.750 177.965 -0.215 RESID 96 (I): CA 67.190 67.190 65.663 1.527 RESID 96 (I): CB 38.440 38.440 37.352 1.088 RESID 96 (I): H 8.380 8.380 7.675 0.705 RESID 97 (N): N 117.000 117.000 117.988 -0.988 RESID 97 (N): HA 4.420 4.420 4.439 -0.019 RESID 97 (N): C 178.380 178.380 177.588 0.792 RESID 97 (N): CA 57.430 57.430 56.464 0.966 RESID 97 (N): CB 39.030 39.030 38.371 0.659 RESID 97 (N): H 8.730 8.730 8.338 0.392 RESID 98 (A): N 123.790 123.790 122.239 1.551 RESID 98 (A): HA 4.100 4.100 4.156 -0.056 RESID 98 (A): C 169.600 169.600 178.874 -9.274 RESID 98 (A): CA 55.890 55.890 54.896 0.994 RESID 98 (A): CB 18.850 18.850 18.156 0.694 RESID 98 (A): H 7.950 7.950 7.904 0.046 RESID 99 (A): N 122.120 122.120 120.881 1.239 RESID 99 (A): HA 3.930 3.930 4.070 -0.140 RESID 99 (A): C 178.700 178.700 179.906 -1.206 RESID 99 (A): CA 55.920 55.920 54.504 1.416 RESID 99 (A): CB 18.960 18.960 18.476 0.484 RESID 99 (A): H 7.930 7.930 7.425 0.505 RESID 100 (L): N 115.870 115.870 119.272 -3.402 RESID 100 (L): HA 3.900 3.900 4.103 -0.203 RESID 100 (L): C 169.150 169.150 178.573 -9.423 RESID 100 (L): CA 58.140 58.140 56.861 1.279 RESID 100 (L): CB 41.730 41.730 40.607 1.123 RESID 100 (L): H 8.220 8.220 7.774 0.446 RESID 101 (A): N 120.410 120.410 121.343 -0.933 RESID 101 (A): HA 4.100 4.100 4.226 -0.126 RESID 101 (A): C 169.730 169.730 178.999 -9.269 RESID 101 (A): CA 55.680 55.680 54.643 1.037 RESID 101 (A): CB 18.860 18.860 18.252 0.608 RESID 101 (A): H 7.970 7.970 7.979 -0.009 RESID 102 (L): N 115.090 115.090 118.430 -3.340 RESID 102 (L): HA 4.120 4.120 4.167 -0.047 RESID 102 (L): C 169.060 169.060 178.840 -9.780 RESID 102 (L): CA 57.870 57.870 57.151 0.719 RESID 102 (L): CB 43.730 43.730 42.290 1.440 RESID 102 (L): H 7.330 7.330 7.486 -0.156 RESID 103 (I): N 110.170 110.170 113.659 -3.489 RESID 103 (I): HA 4.430 4.430 4.163 0.267 RESID 103 (I): C 176.670 176.670 177.157 -0.487 RESID 103 (I): CA 62.520 62.520 63.507 -0.987 RESID 103 (I): CB 40.020 40.020 38.740 1.280 RESID 103 (I): H 7.140 7.140 7.408 -0.268 RESID 104 (D): N 122.560 122.560 119.484 3.076 RESID 104 (D): HA 4.650 4.650 4.749 -0.099 RESID 104 (D): C 176.670 176.670 175.925 0.745 RESID 104 (D): CA 56.220 56.220 54.749 1.471 RESID 104 (D): CB 42.080 42.080 42.472 -0.392 RESID 104 (D): H 8.000 8.000 8.228 -0.228 RESID 105 (E): N 120.750 120.750 118.391 2.359 RESID 105 (E): HA 4.300 4.300 3.862 0.438 RESID 105 (E): C 175.470 175.470 174.692 0.778 RESID 105 (E): CA 57.640 57.640 57.495 0.145 RESID 105 (E): CB 30.870 30.870 28.311 2.559 RESID 105 (E): H 8.030 8.030 8.283 -0.253 N HA C CA CB H RESID 3 (R): -4.109 0.139 0.651 -0.254 -4.072 -0.915 RESID 4 (K): -0.362 0.146 -0.987 2.291 1.932 0.766 RESID 5 (I): -1.968 -0.438 0.891 0.973 0.939 -0.348 RESID 6 (I): -3.796 0.217 -0.017 2.263 2.578 -0.321 RESID 7 (A): -6.283 0.486 -1.196 1.207 2.952 -0.319 RESID 8 (V): -1.897 0.815 0.787 0.991 2.810 0.444 RESID 9 (T): -2.034 0.098 -0.373 0.242 1.251 -0.133 RESID 10 (A): -6.091 -0.234 -0.769 3.143 -0.377 -1.334 RESID 11 (C): 2.356 0.359 0.809 -0.452 -0.276 -0.065 RESID 12 (A): -15.371 -0.480 -9.046 1.699 0.326 1.059 RESID 13 (T): -4.859 0.071 -1.743 -1.794 1.127 0.029 RESID 14 (G): -0.215 ----- -1.255 2.824 ----- -0.226 RESID 15 (V): -3.827 0.489 -1.300 -0.667 2.375 0.373 RESID 16 (A): 1.791 -0.039 -9.013 1.552 0.923 0.066 RESID 17 (H): ----- 0.114 -0.444 1.506 2.064 ----- RESID 18 (T): -0.577 -0.341 0.909 0.365 0.938 -0.211 RESID 19 (Y): 3.241 -0.123 0.837 0.988 0.666 0.248 RESID 20 (M): -0.242 -0.105 -8.081 3.727 1.949 0.777 RESID 21 (A): 0.756 -0.128 -0.457 1.763 1.703 0.014 RESID 22 (A): -0.098 0.047 -10.493 1.622 1.343 -0.009 RESID 23 (Q): -0.827 -0.238 0.118 1.685 1.183 0.703 RESID 24 (A): -2.494 0.126 -8.017 0.656 1.406 -0.265 RESID 25 (L): 0.522 -0.001 -1.259 1.555 1.671 -0.408 RESID 26 (K): -0.824 -0.079 -9.528 1.432 1.404 0.539 RESID 27 (K): 0.736 -0.057 -9.644 1.572 1.639 0.084 RESID 28 (G): 19.019 ----- -1.177 0.957 ----- 0.160 RESID 29 (A): -2.430 -0.297 -10.797 1.815 0.304 0.056 RESID 30 (K): -0.402 -0.043 -8.743 2.227 1.101 -0.733 RESID 31 (K): 0.776 -0.070 -0.287 1.631 1.221 0.152 RESID 32 (M): 0.385 -0.168 -1.509 1.631 4.347 -0.543 RESID 33 (G): 17.674 ----- 1.471 1.919 ----- -0.438 RESID 34 (N): -0.985 -0.397 -0.402 0.469 0.315 0.017 RESID 35 (L): -0.225 -0.260 -0.414 1.759 2.338 0.204 RESID 36 (I): -3.955 0.506 -2.287 0.125 2.783 -0.193 RESID 37 (K): -2.923 -0.166 -0.507 3.271 4.009 -1.597 RESID 38 (V): 3.458 -0.361 -1.184 2.611 1.781 0.235 RESID 39 (E): -10.330 0.355 -0.087 1.397 1.421 0.398 RESID 40 (T): -4.976 0.395 0.226 -1.020 2.401 -0.031 RESID 41 (Q): -7.801 0.545 -1.353 0.861 1.476 -0.475 RESID 42 (G): -3.688 ----- 1.449 1.133 ----- -0.611 RESID 43 (A): -1.013 0.181 -8.035 3.573 2.539 0.519 RESID 44 (T): 11.197 0.552 -0.136 -2.561 1.707 -0.896 RESID 45 (G): -0.043 ----- -0.224 1.277 ----- -0.226 RESID 46 (I): -4.127 0.387 0.106 0.361 2.340 0.129 RESID 47 (E): -17.579 0.293 -2.508 -1.554 3.092 0.376 RESID 48 (N): 2.577 -0.440 -1.227 0.659 -0.404 0.787 RESID 49 (E): -4.058 -0.332 2.545 1.155 3.281 -0.446 RESID 50 (L): -17.222 0.086 0.331 1.063 0.293 0.289 RESID 51 (T): 4.111 0.064 -0.391 1.276 1.914 1.110 RESID 52 (E): -3.573 0.113 0.347 0.182 0.828 -0.086 RESID 53 (K): 1.055 -0.003 -0.637 1.083 1.107 -0.206 RESID 54 (D): -0.965 -0.264 -9.618 1.304 2.300 -0.099 RESID 55 (V): -0.391 -0.228 0.019 0.557 0.684 -0.190 RESID 56 (N): 1.878 -0.100 0.867 2.254 1.076 0.241 RESID 57 (I): -1.779 -0.072 -0.082 1.260 1.838 0.512 RESID 58 (G): 18.095 ----- -0.053 2.421 ----- 0.085 RESID 59 (E): 2.889 -0.215 0.326 2.157 1.280 0.633 RESID 60 (V): -0.626 0.015 -3.940 -0.511 1.804 0.260 RESID 61 (V): 1.267 -0.279 -1.001 -0.140 0.973 -0.386 RESID 62 (I): -1.945 0.110 0.554 0.343 2.384 -0.315 RESID 63 (F): -17.868 0.467 -0.184 -3.156 -2.122 0.020 RESID 64 (A): -16.785 -0.266 -0.512 0.853 -0.471 -0.246 RESID 65 (V): -8.663 0.477 1.139 -0.571 3.646 0.469 RESID 66 (D): -4.509 0.100 0.246 -0.193 0.426 -1.011 RESID 67 (T): 0.987 0.076 -0.716 0.082 0.084 -0.258 RESID 68 (K): -2.448 -0.229 1.565 0.449 0.968 -0.763 RESID 69 (V): 0.732 -0.940 0.214 2.492 0.562 -0.157 RESID 70 (R): -14.135 -0.183 -0.810 -1.171 0.828 0.750 RESID 71 (N): 2.975 -0.010 0.787 0.779 -0.853 0.559 RESID 72 (K): -1.430 -0.681 -0.685 0.171 0.966 0.030 RESID 73 (E): 4.697 0.087 -1.417 1.365 -0.482 1.930 RESID 74 (R): -0.175 -0.408 0.441 1.395 3.061 -0.939 RESID 75 (F): -5.023 -0.376 -0.050 -1.495 0.163 -0.211 RESID 76 (D): 1.890 -0.306 0.248 1.960 -1.142 -0.225 RESID 77 (G): 1.631 ----- 0.436 0.668 ----- 0.153 RESID 78 (K): -0.776 -0.297 0.781 -1.619 -2.671 0.058 RESID 79 (V): 1.924 -0.540 -0.055 3.841 -0.198 0.260 RESID 80 (V): -3.365 0.070 0.241 -0.314 3.195 -0.666 RESID 81 (L): -19.966 -0.201 -0.961 0.749 3.025 -0.437 RESID 82 (E): -17.427 0.100 0.033 0.869 0.565 0.108 RESID 83 (V): -1.415 0.234 -1.165 0.585 0.957 0.419 RESID 84 (P): ----- 0.241 0.028 0.524 1.197 ----- RESID 85 (V): -0.350 -0.435 -2.118 1.866 0.802 -1.322 RESID 86 (S): 12.870 -0.260 1.493 0.040 0.745 -0.515 RESID 87 (A): 1.174 -0.089 1.403 1.819 -0.290 0.164 RESID 88 (P): ----- -0.342 -1.404 0.925 1.131 ----- RESID 89 (I): -2.245 -0.644 0.525 2.998 0.823 -0.970 RESID 90 (K): -0.972 -0.276 -0.752 1.512 -0.150 -0.272 RESID 91 (D): -6.816 -0.262 -1.326 1.056 1.981 -0.929 RESID 92 (A): -11.516 -0.133 -9.731 1.510 1.961 1.340 RESID 93 (E): 0.860 -0.101 -0.622 1.867 1.352 -0.296 RESID 94 (K): -0.579 -0.132 -8.858 1.246 1.503 0.326 RESID 95 (V): -1.167 -0.075 -1.408 0.550 1.238 -1.192 RESID 96 (I): -0.955 -0.165 -0.215 1.527 1.088 0.705 RESID 97 (N): -0.988 -0.019 0.792 0.966 0.659 0.392 RESID 98 (A): 1.551 -0.056 -9.274 0.994 0.694 0.046 RESID 99 (A): 1.239 -0.140 -1.206 1.416 0.484 0.505 RESID 100 (L): -3.402 -0.203 -9.423 1.279 1.123 0.446 RESID 101 (A): -0.933 -0.126 -9.269 1.037 0.608 -0.009 RESID 102 (L): -3.340 -0.047 -9.780 0.719 1.440 -0.156 RESID 103 (I): -3.489 0.267 -0.487 -0.987 1.280 -0.268 RESID 104 (D): 3.076 -0.099 0.745 1.471 -0.392 -0.228 RESID 105 (E): 2.359 0.438 0.778 0.145 2.559 -0.253 DATA CS_STAT_INFO N RMS: 6.748 ppm Count: 101 Average Difference: 1.646 +/- 6.576 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 111 Average Difference: 0.035 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 3.877 ppm Count: 104 Average Difference: 1.712 +/- 3.495 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 104 Average Difference: -0.975 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.762 ppm Count: 97 Average Difference: -1.184 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 101 Average Difference: 0.034 +/- 0.573 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 122.243 -1.293 RESID 2 (K): HA 4.330 4.330 4.637 -0.307 RESID 2 (K): C 176.040 176.040 175.625 0.415 RESID 2 (K): CA 57.850 57.850 55.583 2.267 RESID 2 (K): CB 33.480 33.480 32.761 0.718 RESID 2 (K): H 8.220 8.220 8.076 0.144 RESID 3 (R): N 120.340 120.340 125.496 -5.156 RESID 3 (R): HA 4.660 4.660 4.300 0.360 RESID 3 (R): C 175.960 175.960 176.204 -0.244 RESID 3 (R): CA 53.810 53.810 55.909 -2.099 RESID 3 (R): CB 29.710 29.710 30.719 -1.009 RESID 3 (R): H 8.220 8.220 8.559 -0.339 RESID 4 (K): N 121.540 121.540 127.857 -6.317 RESID 4 (K): HA 4.770 4.770 4.834 -0.064 RESID 4 (K): C 174.820 174.820 175.999 -1.179 RESID 4 (K): CA 57.230 57.230 55.099 2.131 RESID 4 (K): CB 33.800 33.800 32.244 1.556 RESID 4 (K): H 8.880 8.880 9.051 -0.171 RESID 5 (I): N 125.030 125.030 126.331 -1.301 RESID 5 (I): HA 4.530 4.530 5.058 -0.528 RESID 5 (I): C 175.420 175.420 174.490 0.930 RESID 5 (I): CA 61.120 61.120 59.941 1.179 RESID 5 (I): CB 41.880 41.880 41.746 0.134 RESID 5 (I): H 8.760 8.760 9.229 -0.469 RESID 6 (I): N 119.270 119.270 121.747 -2.477 RESID 6 (I): HA 5.440 5.440 5.142 0.298 RESID 6 (I): C 173.880 173.880 173.644 0.236 RESID 6 (I): CA 60.480 60.480 58.034 2.446 RESID 6 (I): CB 42.120 42.120 40.305 1.815 RESID 6 (I): H 8.110 8.110 8.263 -0.153 RESID 7 (A): N 122.330 122.330 127.791 -5.461 RESID 7 (A): HA 5.780 5.780 5.165 0.615 RESID 7 (A): C 173.950 173.950 175.201 -1.251 RESID 7 (A): CA 51.280 51.280 50.024 1.256 RESID 7 (A): CB 25.930 25.930 22.574 3.356 RESID 7 (A): H 8.790 8.790 8.614 0.176 RESID 8 (V): N 119.860 119.860 124.492 -4.632 RESID 8 (V): HA 5.190 5.190 4.578 0.612 RESID 8 (V): C 175.590 175.590 175.292 0.298 RESID 8 (V): CA 61.340 61.340 60.779 0.561 RESID 8 (V): CB 36.650 36.650 33.696 2.954 RESID 8 (V): H 8.950 8.950 8.202 0.748 RESID 9 (T): N 116.320 116.320 118.044 -1.724 RESID 9 (T): HA 5.500 5.500 5.490 0.010 RESID 9 (T): C 172.920 172.920 173.417 -0.497 RESID 9 (T): CA 59.470 59.470 59.257 0.213 RESID 9 (T): CB 71.510 71.510 70.604 0.906 RESID 9 (T): H 8.860 8.860 8.960 -0.100 RESID 10 (A): N 121.780 121.780 127.222 -5.442 RESID 10 (A): HA 4.800 4.800 4.946 -0.146 RESID 10 (A): C 174.680 174.680 175.567 -0.887 RESID 10 (A): CA 54.300 54.300 51.372 2.928 RESID 10 (A): CB 22.940 22.940 22.776 0.164 RESID 10 (A): H 7.710 7.710 8.903 -1.193 RESID 11 (C): N 121.780 121.780 118.042 3.738 RESID 11 (C): HA 5.160 5.160 4.426 0.734 RESID 11 (C): C 174.700 174.700 174.996 -0.296 RESID 11 (C): CA 57.150 57.150 59.806 -2.656 RESID 11 (C): CB 30.830 30.830 29.931 0.899 RESID 11 (C): H 8.140 8.140 8.875 -0.735 RESID 12 (A): N 113.900 113.900 123.394 -9.494 RESID 12 (A): HA 4.220 4.220 3.761 0.459 RESID 12 (A): C 168.950 168.950 177.938 -8.988 RESID 12 (A): CA 55.270 55.270 54.709 0.561 RESID 12 (A): CB 20.320 20.320 16.403 3.917 RESID 12 (A): H 10.630 10.630 8.528 2.102 RESID 13 (T): N 109.490 109.490 116.349 -6.859 RESID 13 (T): HA 4.390 4.390 4.161 0.229 RESID 13 (T): C 174.870 174.870 176.152 -1.282 RESID 13 (T): CA 62.910 62.910 64.680 -1.770 RESID 13 (T): CB 70.640 70.640 69.244 1.396 RESID 13 (T): H 8.180 8.180 8.121 0.059 RESID 14 (G): N 111.450 111.450 110.968 0.482 RESID 14 (G): C 173.680 173.680 174.751 -1.071 RESID 14 (G): CA 47.050 47.050 44.363 2.687 RESID 14 (G): H 7.880 7.880 7.846 0.034 RESID 15 (V): N 119.530 119.530 125.400 -5.870 RESID 15 (V): HA 4.110 4.110 3.696 0.414 RESID 15 (V): C 176.860 176.860 177.767 -0.907 RESID 15 (V): CA 64.740 64.740 65.684 -0.944 RESID 15 (V): CB 33.690 33.690 31.340 2.350 RESID 15 (V): H 8.250 8.250 7.784 0.466 RESID 16 (A): N 123.230 123.230 120.894 2.336 RESID 16 (A): HA 4.230 4.230 4.151 0.079 RESID 16 (A): C 170.610 170.610 179.571 -8.961 RESID 16 (A): CA 56.280 56.280 55.099 1.181 RESID 16 (A): CB 19.320 19.320 18.190 1.130 RESID 16 (A): H 8.430 8.430 8.577 -0.147 RESID 17 (H): HA 4.380 4.380 4.337 0.043 RESID 17 (H): C 177.260 177.260 177.473 -0.213 RESID 17 (H): CA 60.060 60.060 59.365 0.695 RESID 17 (H): CB 31.990 31.990 29.156 2.834 RESID 18 (T): N 115.830 115.830 118.002 -2.172 RESID 18 (T): HA 3.540 3.540 3.955 -0.415 RESID 18 (T): C 176.690 176.690 176.329 0.361 RESID 18 (T): CA 67.700 67.700 67.490 0.210 RESID 18 (T): CB 69.550 69.550 68.830 0.720 RESID 18 (T): H 7.590 7.590 7.842 -0.252 RESID 19 (Y): N 121.050 121.050 120.582 0.468 RESID 19 (Y): HA 4.340 4.340 4.309 0.031 RESID 19 (Y): C 178.420 178.420 178.066 0.354 RESID 19 (Y): CA 61.220 61.220 61.209 0.012 RESID 19 (Y): CB 38.400 38.400 37.696 0.704 RESID 19 (Y): H 7.710 7.710 7.692 0.018 RESID 20 (M): N 120.220 120.220 120.022 0.198 RESID 20 (M): HA 4.160 4.160 4.019 0.141 RESID 20 (M): C 169.550 169.550 178.094 -8.544 RESID 20 (M): CA 60.050 60.050 57.644 2.406 RESID 20 (M): CB 34.410 34.410 32.159 2.251 RESID 20 (M): H 8.470 8.470 8.566 -0.096 RESID 21 (A): N 122.280 122.280 120.709 1.571 RESID 21 (A): HA 3.870 3.870 3.904 -0.034 RESID 21 (A): C 178.630 178.630 179.025 -0.395 RESID 21 (A): CA 56.760 56.760 55.227 1.533 RESID 21 (A): CB 19.690 19.690 18.032 1.658 RESID 21 (A): H 8.490 8.490 8.271 0.219 RESID 22 (A): N 120.240 120.240 121.343 -1.103 RESID 22 (A): HA 3.900 3.900 3.846 0.054 RESID 22 (A): C 169.200 169.200 179.766 -10.566 RESID 22 (A): CA 56.880 56.880 55.242 1.638 RESID 22 (A): CB 19.560 19.560 18.362 1.198 RESID 22 (A): H 7.660 7.660 7.823 -0.163 RESID 23 (Q): N 116.680 116.680 118.112 -1.432 RESID 23 (Q): HA 3.940 3.940 4.076 -0.136 RESID 23 (Q): C 178.500 178.500 178.627 -0.127 RESID 23 (Q): CA 59.550 59.550 58.554 0.996 RESID 23 (Q): CB 29.660 29.660 28.869 0.791 RESID 23 (Q): H 8.430 8.430 8.358 0.072 RESID 24 (A): N 121.760 121.760 123.810 -2.050 RESID 24 (A): HA 4.140 4.140 4.083 0.057 RESID 24 (A): C 171.490 171.490 179.219 -7.729 RESID 24 (A): CA 56.060 56.060 55.280 0.780 RESID 24 (A): CB 19.760 19.760 18.496 1.264 RESID 24 (A): H 8.130 8.130 8.485 -0.355 RESID 25 (L): N 118.730 118.730 119.754 -1.024 RESID 25 (L): HA 3.850 3.850 3.833 0.017 RESID 25 (L): C 177.990 177.990 179.062 -1.072 RESID 25 (L): CA 59.280 59.280 58.100 1.180 RESID 25 (L): CB 43.190 43.190 41.577 1.613 RESID 25 (L): H 8.030 8.030 8.599 -0.569 RESID 26 (K): N 118.850 118.850 119.048 -0.198 RESID 26 (K): HA 3.840 3.840 3.902 -0.062 RESID 26 (K): C 169.460 169.460 178.435 -8.975 RESID 26 (K): CA 61.420 61.420 59.778 1.642 RESID 26 (K): CB 33.440 33.440 32.160 1.280 RESID 26 (K): H 8.000 8.000 7.922 0.078 RESID 27 (K): N 120.350 120.350 119.232 1.118 RESID 27 (K): HA 3.990 3.990 3.999 -0.009 RESID 27 (K): C 169.670 169.670 179.102 -9.432 RESID 27 (K): CA 60.700 60.700 59.454 1.246 RESID 27 (K): CB 33.620 33.620 32.321 1.299 RESID 27 (K): H 8.350 8.350 7.835 0.515 RESID 28 (G): N 125.170 125.170 105.902 19.268 RESID 28 (G): C 174.520 174.520 175.737 -1.217 RESID 28 (G): CA 47.870 47.870 46.633 1.237 RESID 28 (G): H 8.410 8.410 8.353 0.057 RESID 29 (A): N 122.370 122.370 125.269 -2.899 RESID 29 (A): HA 3.820 3.820 4.087 -0.267 RESID 29 (A): C 169.050 169.050 179.493 -10.443 RESID 29 (A): CA 56.840 56.840 55.175 1.665 RESID 29 (A): CB 18.800 18.800 18.455 0.345 RESID 29 (A): H 8.280 8.280 8.285 -0.005 RESID 30 (K): N 117.490 117.490 117.276 0.214 RESID 30 (K): HA 4.130 4.130 4.145 -0.015 RESID 30 (K): C 170.330 170.330 178.777 -8.447 RESID 30 (K): CA 60.420 60.420 58.328 2.092 RESID 30 (K): CB 33.230 33.230 32.175 1.055 RESID 30 (K): H 7.720 7.720 8.201 -0.481 RESID 31 (K): N 121.050 121.050 120.681 0.369 RESID 31 (K): HA 4.020 4.020 4.124 -0.104 RESID 31 (K): C 178.160 178.160 178.515 -0.355 RESID 31 (K): CA 60.360 60.360 58.492 1.868 RESID 31 (K): CB 33.380 33.380 32.203 1.177 RESID 31 (K): H 7.930 7.930 7.524 0.406 RESID 32 (M): N 114.620 114.620 115.789 -1.169 RESID 32 (M): HA 4.240 4.240 4.432 -0.192 RESID 32 (M): C 175.810 175.810 177.249 -1.439 RESID 32 (M): CA 57.400 57.400 55.260 2.140 RESID 32 (M): CB 37.710 37.710 33.028 4.682 RESID 32 (M): H 7.420 7.420 8.200 -0.780 RESID 33 (G): N 124.900 124.900 108.942 15.958 RESID 33 (G): C 174.340 174.340 173.271 1.069 RESID 33 (G): CA 46.830 46.830 44.942 1.888 RESID 33 (G): H 7.860 7.860 8.106 -0.246 RESID 34 (N): N 116.070 116.070 117.651 -1.581 RESID 34 (N): HA 5.210 5.210 5.099 0.111 RESID 34 (N): C 173.080 173.080 173.357 -0.277 RESID 34 (N): CA 52.770 52.770 52.226 0.544 RESID 34 (N): CB 42.880 42.880 41.972 0.908 RESID 34 (N): H 8.160 8.160 8.241 -0.081 RESID 35 (L): N 121.450 121.450 120.439 1.011 RESID 35 (L): HA 4.620 4.620 4.760 -0.140 RESID 35 (L): C 174.930 174.930 174.686 0.244 RESID 35 (L): CA 55.150 55.150 53.979 1.171 RESID 35 (L): CB 44.760 44.760 44.575 0.185 RESID 35 (L): H 8.770 8.770 8.676 0.094 RESID 36 (I): N 119.690 119.690 123.260 -3.570 RESID 36 (I): HA 5.660 5.660 5.365 0.295 RESID 36 (I): C 172.620 172.620 174.770 -2.150 RESID 36 (I): CA 59.410 59.410 58.907 0.503 RESID 36 (I): CB 44.340 44.340 41.515 2.825 RESID 36 (I): H 8.390 8.390 8.553 -0.163 RESID 37 (K): N 126.230 126.230 128.957 -2.727 RESID 37 (K): HA 4.590 4.590 4.717 -0.127 RESID 37 (K): C 174.340 174.340 174.517 -0.177 RESID 37 (K): CA 57.050 57.050 53.835 3.215 RESID 37 (K): CB 36.860 36.860 32.994 3.866 RESID 37 (K): H 7.210 7.210 8.658 -1.448 RESID 38 (V): N 124.270 124.270 125.489 -1.219 RESID 38 (V): HA 4.920 4.920 4.942 -0.022 RESID 38 (V): C 174.660 174.660 175.634 -0.974 RESID 38 (V): CA 61.420 61.420 59.331 2.089 RESID 38 (V): CB 35.020 35.020 33.773 1.247 RESID 38 (V): H 8.760 8.760 8.674 0.086 RESID 39 (E): N 114.800 114.800 128.937 -14.137 RESID 39 (E): HA 5.020 5.020 4.634 0.386 RESID 39 (E): C 175.680 175.680 175.129 0.551 RESID 39 (E): CA 55.680 55.680 54.611 1.069 RESID 39 (E): CB 33.940 33.940 33.400 0.540 RESID 39 (E): H 9.210 9.210 9.233 -0.023 RESID 40 (T): N 115.120 115.120 122.430 -7.310 RESID 40 (T): HA 5.180 5.180 4.861 0.319 RESID 40 (T): C 174.200 174.200 172.768 1.432 RESID 40 (T): CA 59.710 59.710 62.329 -2.619 RESID 40 (T): CB 71.270 71.270 69.507 1.763 RESID 40 (T): H 8.500 8.500 8.399 0.101 RESID 41 (Q): N 119.850 119.850 128.284 -8.434 RESID 41 (Q): HA 4.990 4.990 5.187 -0.197 RESID 41 (Q): C 175.110 175.110 176.017 -0.907 RESID 41 (Q): CA 54.980 54.980 53.684 1.296 RESID 41 (Q): CB 29.780 29.780 31.622 -1.842 RESID 41 (Q): H 8.470 8.470 8.671 -0.201 RESID 42 (G): N 109.530 109.530 112.706 -3.176 RESID 42 (G): C 174.750 174.750 173.872 0.878 RESID 42 (G): CA 45.630 45.630 47.136 -1.506 RESID 42 (G): H 7.890 7.890 8.469 -0.579 RESID 43 (A): N 123.850 123.850 117.686 6.164 RESID 43 (A): HA 4.170 4.170 4.810 -0.640 RESID 43 (A): C 169.490 169.490 176.865 -7.375 RESID 43 (A): CA 56.170 56.170 53.080 3.090 RESID 43 (A): CB 19.910 19.910 18.990 0.920 RESID 43 (A): H 8.730 8.730 7.588 1.141 RESID 44 (T): N 122.380 122.380 113.614 8.766 RESID 44 (T): HA 4.390 4.390 4.473 -0.083 RESID 44 (T): C 174.260 174.260 175.306 -1.046 RESID 44 (T): CA 62.190 62.190 62.681 -0.491 RESID 44 (T): CB 70.080 70.080 69.981 0.099 RESID 44 (T): H 7.950 7.950 8.176 -0.226 RESID 45 (G): N 109.360 109.360 111.761 -2.401 RESID 45 (G): C 172.380 172.380 172.978 -0.598 RESID 45 (G): CA 45.510 45.510 44.574 0.936 RESID 45 (G): H 7.560 7.560 7.891 -0.331 RESID 46 (I): N 122.050 122.050 123.185 -1.135 RESID 46 (I): HA 4.780 4.780 4.489 0.291 RESID 46 (I): C 176.010 176.010 175.060 0.950 RESID 46 (I): CA 61.950 61.950 58.903 3.047 RESID 46 (I): CB 40.810 40.810 38.410 2.401 RESID 46 (I): H 8.480 8.480 8.376 0.104 RESID 47 (E): N 109.160 109.160 126.928 -17.768 RESID 47 (E): HA 4.660 4.660 4.635 0.025 RESID 47 (E): C 174.750 174.750 176.492 -1.742 RESID 47 (E): CA 55.940 55.940 55.503 0.437 RESID 47 (E): CB 33.640 33.640 32.119 1.521 RESID 47 (E): H 9.000 9.000 8.986 0.014 RESID 48 (N): N 120.510 120.510 122.979 -2.469 RESID 48 (N): HA 4.230 4.230 4.301 -0.071 RESID 48 (N): C 173.090 173.090 174.516 -1.426 RESID 48 (N): CA 54.770 54.770 55.019 -0.249 RESID 48 (N): CB 38.800 38.800 38.188 0.612 RESID 48 (N): H 8.930 8.930 9.053 -0.123 RESID 49 (E): N 114.160 114.160 120.241 -6.081 RESID 49 (E): HA 3.890 3.890 4.144 -0.254 RESID 49 (E): C 177.780 177.780 175.516 2.264 RESID 49 (E): CA 57.870 57.870 57.046 0.824 RESID 49 (E): CB 31.900 31.900 29.026 2.874 RESID 49 (E): H 7.690 7.690 8.321 -0.631 RESID 50 (L): N 109.440 109.440 127.855 -18.415 RESID 50 (L): HA 4.680 4.680 4.528 0.152 RESID 50 (L): C 177.490 177.490 177.296 0.194 RESID 50 (L): CA 55.520 55.520 54.378 1.142 RESID 50 (L): CB 43.440 43.440 41.971 1.470 RESID 50 (L): H 9.560 9.560 9.657 -0.097 RESID 51 (T): N 117.490 117.490 116.280 1.210 RESID 51 (T): HA 4.420 4.420 4.243 0.177 RESID 51 (T): C 175.010 175.010 175.385 -0.375 RESID 51 (T): CA 61.230 61.230 60.637 0.593 RESID 51 (T): CB 72.860 72.860 70.271 2.589 RESID 51 (T): H 9.380 9.380 8.136 1.244 RESID 52 (E): N 120.490 120.490 121.775 -1.285 RESID 52 (E): HA 3.860 3.860 3.876 -0.016 RESID 52 (E): C 178.660 178.660 178.628 0.032 RESID 52 (E): CA 61.130 61.130 60.310 0.820 RESID 52 (E): CB 30.280 30.280 28.987 1.293 RESID 52 (E): H 8.910 8.910 8.876 0.034 RESID 53 (K): N 118.660 118.660 117.730 0.930 RESID 53 (K): HA 4.020 4.020 4.032 -0.012 RESID 53 (K): C 178.190 178.190 178.452 -0.262 RESID 53 (K): CA 60.390 60.390 59.127 1.264 RESID 53 (K): CB 33.210 33.210 32.003 1.207 RESID 53 (K): H 7.890 7.890 8.163 -0.273 RESID 54 (D): N 118.400 118.400 119.496 -1.096 RESID 54 (D): HA 4.200 4.200 4.456 -0.256 RESID 54 (D): C 169.070 169.070 178.810 -9.740 RESID 54 (D): CA 58.300 58.300 57.241 1.059 RESID 54 (D): CB 43.110 43.110 40.967 2.143 RESID 54 (D): H 7.440 7.440 7.627 -0.187 RESID 55 (V): N 118.420 118.420 118.989 -0.569 RESID 55 (V): HA 3.520 3.520 3.708 -0.188 RESID 55 (V): C 176.980 176.980 176.985 -0.005 RESID 55 (V): CA 66.950 66.950 66.165 0.785 RESID 55 (V): CB 32.360 32.360 31.694 0.666 RESID 55 (V): H 8.150 8.150 8.259 -0.109 RESID 56 (N): N 117.100 117.100 115.210 1.890 RESID 56 (N): HA 4.410 4.410 4.650 -0.240 RESID 56 (N): C 177.330 177.330 175.391 1.939 RESID 56 (N): CA 57.170 57.170 54.124 3.046 RESID 56 (N): CB 39.930 39.930 38.750 1.180 RESID 56 (N): H 8.000 8.000 7.688 0.312 RESID 57 (I): N 115.580 115.580 119.928 -4.348 RESID 57 (I): HA 3.950 3.950 4.104 -0.154 RESID 57 (I): C 176.980 176.980 176.957 0.023 RESID 57 (I): CA 63.240 63.240 61.858 1.382 RESID 57 (I): CB 39.890 39.890 38.251 1.639 RESID 57 (I): H 7.600 7.600 7.485 0.115 RESID 58 (G): N 124.080 124.080 106.181 17.899 RESID 58 (G): C 173.190 173.190 173.875 -0.685 RESID 58 (G): CA 47.110 47.110 44.954 2.156 RESID 58 (G): H 7.630 7.630 7.544 0.086 RESID 59 (E): N 123.240 123.240 123.150 0.090 RESID 59 (E): HA 4.240 4.240 4.338 -0.098 RESID 59 (E): C 176.750 176.750 176.232 0.518 RESID 59 (E): CA 59.830 59.830 56.615 3.215 RESID 59 (E): CB 33.100 33.100 31.042 2.058 RESID 59 (E): H 9.350 9.350 8.820 0.530 RESID 60 (V): N 114.370 114.370 119.803 -5.433 RESID 60 (V): HA 4.410 4.410 4.380 0.030 RESID 60 (V): C 170.270 170.270 173.293 -3.023 RESID 60 (V): CA 60.710 60.710 60.766 -0.056 RESID 60 (V): CB 35.150 35.150 34.762 0.388 RESID 60 (V): H 7.640 7.640 7.315 0.325 RESID 61 (V): N 125.780 125.780 127.028 -1.248 RESID 61 (V): HA 4.970 4.970 4.920 0.050 RESID 61 (V): C 174.450 174.450 174.904 -0.454 RESID 61 (V): CA 60.260 60.260 60.592 -0.332 RESID 61 (V): CB 34.710 34.710 33.712 0.998 RESID 61 (V): H 8.290 8.290 8.313 -0.023 RESID 62 (I): N 124.740 124.740 125.635 -0.895 RESID 62 (I): HA 4.820 4.820 4.659 0.161 RESID 62 (I): C 175.020 175.020 174.346 0.674 RESID 62 (I): CA 60.490 60.490 60.123 0.367 RESID 62 (I): CB 42.560 42.560 40.121 2.439 RESID 62 (I): H 8.580 8.580 8.747 -0.167 RESID 63 (F): N 109.510 109.510 126.715 -17.205 RESID 63 (F): HA 5.490 5.490 5.060 0.430 RESID 63 (F): C 173.600 173.600 174.297 -0.697 RESID 63 (F): CA 53.020 53.020 56.010 -2.990 RESID 63 (F): CB 40.150 40.150 40.910 -0.760 RESID 63 (F): H 9.320 9.320 9.382 -0.062 RESID 64 (A): N 112.790 112.790 129.479 -16.689 RESID 64 (A): HA 5.430 5.430 5.390 0.040 RESID 64 (A): C 175.040 175.040 175.947 -0.907 RESID 64 (A): CA 50.740 50.740 50.414 0.326 RESID 64 (A): CB 19.690 19.690 19.113 0.578 RESID 64 (A): H 8.840 8.840 8.735 0.105 RESID 65 (V): N 110.260 110.260 117.905 -7.645 RESID 65 (V): HA 5.690 5.690 5.280 0.410 RESID 65 (V): C 175.380 175.380 174.220 1.160 RESID 65 (V): CA 59.060 59.060 59.432 -0.372 RESID 65 (V): CB 38.800 38.800 35.557 3.243 RESID 65 (V): H 8.080 8.080 8.229 -0.149 RESID 66 (D): N 119.250 119.250 121.552 -2.302 RESID 66 (D): HA 4.870 4.870 4.891 -0.021 RESID 66 (D): C 175.600 175.600 175.402 0.198 RESID 66 (D): CA 53.780 53.780 54.100 -0.320 RESID 66 (D): CB 42.910 42.910 42.496 0.414 RESID 66 (D): H 7.760 7.760 8.567 -0.807 RESID 67 (T): N 112.330 112.330 111.751 0.579 RESID 67 (T): HA 4.510 4.510 4.391 0.119 RESID 67 (T): C 172.370 172.370 172.718 -0.348 RESID 67 (T): CA 59.650 59.650 61.042 -1.392 RESID 67 (T): CB 70.230 70.230 69.939 0.291 RESID 67 (T): H 7.070 7.070 7.483 -0.413 RESID 68 (K): N 121.380 121.380 121.473 -0.093 RESID 68 (K): HA 4.080 4.080 4.390 -0.310 RESID 68 (K): C 176.250 176.250 174.697 1.553 RESID 68 (K): CA 57.470 57.470 55.528 1.942 RESID 68 (K): CB 34.020 34.020 33.531 0.489 RESID 68 (K): H 7.540 7.540 8.216 -0.676 RESID 69 (V): N 125.310 125.310 115.405 9.905 RESID 69 (V): HA 3.320 3.320 4.462 -1.142 RESID 69 (V): C 175.890 175.890 175.046 0.844 RESID 69 (V): CA 64.110 64.110 59.247 4.863 RESID 69 (V): CB 33.810 33.810 34.949 -1.139 RESID 69 (V): H 8.320 8.320 7.952 0.368 RESID 70 (R): N 111.240 111.240 122.075 -10.835 RESID 70 (R): HA 4.160 4.160 4.427 -0.267 RESID 70 (R): C 177.030 177.030 177.829 -0.799 RESID 70 (R): CA 57.630 57.630 58.198 -0.568 RESID 70 (R): CB 31.440 31.440 31.401 0.039 RESID 70 (R): H 9.580 9.580 9.617 -0.037 RESID 71 (N): N 120.660 120.660 118.800 1.860 RESID 71 (N): HA 4.670 4.670 4.688 -0.018 RESID 71 (N): C 177.530 177.530 177.021 0.509 RESID 71 (N): CA 54.770 54.770 54.645 0.125 RESID 71 (N): CB 37.130 37.130 38.027 -0.897 RESID 71 (N): H 9.170 9.170 8.497 0.673 RESID 72 (K): N 120.730 120.730 122.216 -1.486 RESID 72 (K): HA 4.010 4.010 4.580 -0.570 RESID 72 (K): C 177.790 177.790 177.960 -0.170 RESID 72 (K): CA 59.910 59.910 59.969 -0.059 RESID 72 (K): CB 33.260 33.260 32.352 0.908 RESID 72 (K): H 8.400 8.400 8.369 0.031 RESID 73 (E): N 122.670 122.670 116.717 5.953 RESID 73 (E): HA 4.160 4.160 4.075 0.085 RESID 73 (E): C 177.620 177.620 178.940 -1.320 RESID 73 (E): CA 60.380 60.380 58.704 1.676 RESID 73 (E): CB 28.660 28.660 29.098 -0.438 RESID 73 (E): H 9.960 9.960 7.735 2.225 RESID 74 (R): N 117.370 117.370 117.322 0.048 RESID 74 (R): HA 3.770 3.770 4.203 -0.433 RESID 74 (R): C 177.380 177.380 177.125 0.255 RESID 74 (R): CA 59.010 59.010 57.515 1.495 RESID 74 (R): CB 32.720 32.720 29.952 2.768 RESID 74 (R): H 6.830 6.830 7.866 -1.036 RESID 75 (F): N 112.920 112.920 117.210 -4.290 RESID 75 (F): HA 4.280 4.280 4.663 -0.383 RESID 75 (F): C 174.870 174.870 176.749 -1.879 RESID 75 (F): CA 57.370 57.370 59.181 -1.811 RESID 75 (F): CB 39.380 39.380 39.768 -0.388 RESID 75 (F): H 7.670 7.670 7.686 -0.016 RESID 76 (D): N 121.780 121.780 121.843 -0.063 RESID 76 (D): HA 4.380 4.380 4.468 -0.088 RESID 76 (D): C 177.380 177.380 177.553 -0.173 RESID 76 (D): CA 57.700 57.700 57.219 0.481 RESID 76 (D): CB 41.270 41.270 40.797 0.473 RESID 76 (D): H 7.210 7.210 8.030 -0.820 RESID 77 (G): N 111.910 111.910 106.144 5.766 RESID 77 (G): C 174.310 174.310 174.247 0.063 RESID 77 (G): CA 46.290 46.290 45.279 1.011 RESID 77 (G): H 8.920 8.920 8.669 0.251 RESID 78 (K): N 117.910 117.910 119.991 -2.081 RESID 78 (K): HA 4.540 4.540 4.655 -0.115 RESID 78 (K): C 175.910 175.910 175.900 0.010 RESID 78 (K): CA 53.410 53.410 55.833 -2.423 RESID 78 (K): CB 32.780 32.780 34.571 -1.791 RESID 78 (K): H 7.700 7.700 7.616 0.084 RESID 79 (V): N 124.500 124.500 120.513 3.987 RESID 79 (V): HA 3.850 3.850 4.348 -0.498 RESID 79 (V): C 174.140 174.140 174.304 -0.164 RESID 79 (V): CA 64.810 64.810 61.885 2.925 RESID 79 (V): CB 32.390 32.390 34.085 -1.695 RESID 79 (V): H 8.890 8.890 8.451 0.439 RESID 80 (V): N 125.810 125.810 126.921 -1.111 RESID 80 (V): HA 4.690 4.690 4.494 0.196 RESID 80 (V): C 175.270 175.270 174.984 0.286 RESID 80 (V): CA 60.670 60.670 61.597 -0.927 RESID 80 (V): CB 35.970 35.970 32.505 3.465 RESID 80 (V): H 7.860 7.860 8.436 -0.576 RESID 81 (L): N 110.550 110.550 130.670 -20.120 RESID 81 (L): HA 4.490 4.490 4.731 -0.241 RESID 81 (L): C 173.930 173.930 174.856 -0.926 RESID 81 (L): CA 54.410 54.410 53.640 0.770 RESID 81 (L): CB 45.100 45.100 42.244 2.856 RESID 81 (L): H 8.790 8.790 8.997 -0.207 RESID 82 (E): N 111.070 111.070 128.689 -17.619 RESID 82 (E): HA 5.460 5.460 5.151 0.309 RESID 82 (E): C 175.440 175.440 175.257 0.183 RESID 82 (E): CA 56.010 56.010 55.335 0.675 RESID 82 (E): CB 32.100 32.100 31.316 0.784 RESID 82 (E): H 8.750 8.750 8.709 0.041 RESID 83 (V): N 119.980 119.980 120.801 -0.821 RESID 83 (V): HA 4.950 4.950 4.740 0.210 RESID 83 (V): C 172.120 172.120 173.045 -0.925 RESID 83 (V): CA 58.760 58.760 58.290 0.470 RESID 83 (V): CB 34.570 34.570 34.042 0.528 RESID 83 (V): H 9.390 9.390 9.140 0.250 RESID 84 (P): HA 4.740 4.740 4.716 0.024 RESID 84 (P): C 178.300 178.300 178.445 -0.145 RESID 84 (P): CA 63.330 63.330 62.665 0.665 RESID 84 (P): CB 33.430 33.430 32.256 1.174 RESID 85 (V): N 122.390 122.390 121.938 0.452 RESID 85 (V): HA 3.320 3.320 3.776 -0.456 RESID 85 (V): C 174.190 174.190 176.267 -2.077 RESID 85 (V): CA 66.540 66.540 64.523 2.017 RESID 85 (V): CB 32.970 32.970 32.065 0.905 RESID 85 (V): H 7.240 7.240 8.401 -1.161 RESID 86 (S): N 125.590 125.590 112.852 12.738 RESID 86 (S): HA 4.020 4.020 4.135 -0.115 RESID 86 (S): C 176.940 176.940 175.898 1.042 RESID 86 (S): CA 60.200 60.200 60.549 -0.349 RESID 86 (S): CB 64.060 64.060 62.770 1.290 RESID 86 (S): H 7.600 7.600 7.929 -0.329 RESID 87 (A): N 125.200 125.200 125.572 -0.372 RESID 87 (A): HA 4.280 4.280 4.279 0.001 RESID 87 (A): C 177.370 177.370 176.036 1.334 RESID 87 (A): CA 57.600 57.600 55.869 1.731 RESID 87 (A): CB 16.620 16.620 16.420 0.200 RESID 87 (A): H 7.870 7.870 7.724 0.146 RESID 88 (P): HA 4.000 4.000 4.406 -0.406 RESID 88 (P): C 175.090 175.090 177.095 -2.005 RESID 88 (P): CA 65.410 65.410 64.497 0.913 RESID 88 (P): CB 32.130 32.130 30.963 1.167 RESID 89 (I): N 114.700 114.700 118.695 -3.995 RESID 89 (I): HA 3.310 3.310 3.774 -0.464 RESID 89 (I): C 177.850 177.850 176.790 1.060 RESID 89 (I): CA 66.320 66.320 64.572 1.748 RESID 89 (I): CB 38.790 38.790 38.003 0.787 RESID 89 (I): H 6.300 6.300 7.376 -1.076 RESID 90 (K): N 118.530 118.530 117.975 0.555 RESID 90 (K): HA 4.060 4.060 4.279 -0.219 RESID 90 (K): C 177.390 177.390 177.434 -0.044 RESID 90 (K): CA 59.710 59.710 57.428 2.282 RESID 90 (K): CB 33.940 33.940 33.494 0.446 RESID 90 (K): H 7.440 7.440 7.477 -0.037 RESID 91 (D): N 114.670 114.670 120.914 -6.244 RESID 91 (D): HA 4.530 4.530 4.893 -0.363 RESID 91 (D): C 174.350 174.350 175.946 -1.596 RESID 91 (D): CA 55.120 55.120 53.246 1.874 RESID 91 (D): CB 41.530 41.530 40.303 1.227 RESID 91 (D): H 7.700 7.700 8.024 -0.324 RESID 92 (A): N 111.350 111.350 123.047 -11.697 RESID 92 (A): HA 3.830 3.830 3.933 -0.103 RESID 92 (A): C 169.330 169.330 179.011 -9.681 RESID 92 (A): CA 57.220 57.220 55.374 1.846 RESID 92 (A): CB 20.700 20.700 18.518 2.182 RESID 92 (A): H 8.860 8.860 8.279 0.581 RESID 93 (E): N 117.860 117.860 117.360 0.500 RESID 93 (E): HA 3.860 3.860 3.871 -0.011 RESID 93 (E): C 177.970 177.970 178.968 -0.998 RESID 93 (E): CA 61.240 61.240 59.646 1.594 RESID 93 (E): CB 30.570 30.570 29.118 1.452 RESID 93 (E): H 8.520 8.520 8.814 -0.294 RESID 94 (K): N 119.790 119.790 119.111 0.679 RESID 94 (K): HA 3.930 3.930 4.105 -0.175 RESID 94 (K): C 169.840 169.840 179.258 -9.418 RESID 94 (K): CA 60.600 60.600 58.868 1.732 RESID 94 (K): CB 33.550 33.550 32.418 1.132 RESID 94 (K): H 7.670 7.670 7.564 0.106 RESID 95 (V): N 118.850 118.850 120.703 -1.853 RESID 95 (V): HA 3.590 3.590 3.706 -0.116 RESID 95 (V): C 176.620 176.620 177.759 -1.139 RESID 95 (V): CA 67.220 67.220 66.481 0.739 RESID 95 (V): CB 32.880 32.880 31.504 1.376 RESID 95 (V): H 7.150 7.150 7.927 -0.777 RESID 96 (I): N 119.120 119.120 120.571 -1.451 RESID 96 (I): HA 3.380 3.380 3.535 -0.155 RESID 96 (I): C 177.750 177.750 177.929 -0.179 RESID 96 (I): CA 67.190 67.190 65.913 1.277 RESID 96 (I): CB 38.440 38.440 37.427 1.013 RESID 96 (I): H 8.380 8.380 8.640 -0.260 RESID 97 (N): N 117.000 117.000 117.649 -0.649 RESID 97 (N): HA 4.420 4.420 4.518 -0.098 RESID 97 (N): C 178.380 178.380 177.515 0.865 RESID 97 (N): CA 57.430 57.430 56.179 1.251 RESID 97 (N): CB 39.030 39.030 38.389 0.641 RESID 97 (N): H 8.730 8.730 8.071 0.659 RESID 98 (A): N 123.790 123.790 123.177 0.613 RESID 98 (A): HA 4.100 4.100 4.169 -0.069 RESID 98 (A): C 169.600 169.600 178.890 -9.290 RESID 98 (A): CA 55.890 55.890 54.876 1.014 RESID 98 (A): CB 18.850 18.850 18.186 0.664 RESID 98 (A): H 7.950 7.950 7.749 0.201 RESID 99 (A): N 122.120 122.120 120.788 1.332 RESID 99 (A): HA 3.930 3.930 4.050 -0.120 RESID 99 (A): C 178.700 178.700 179.939 -1.239 RESID 99 (A): CA 55.920 55.920 54.681 1.239 RESID 99 (A): CB 18.960 18.960 18.593 0.367 RESID 99 (A): H 7.930 7.930 7.517 0.413 RESID 100 (L): N 115.870 115.870 119.415 -3.545 RESID 100 (L): HA 3.900 3.900 4.077 -0.177 RESID 100 (L): C 169.150 169.150 178.922 -9.772 RESID 100 (L): CA 58.140 58.140 57.096 1.044 RESID 100 (L): CB 41.730 41.730 40.606 1.124 RESID 100 (L): H 8.220 8.220 7.830 0.390 RESID 101 (A): N 120.410 120.410 120.938 -0.528 RESID 101 (A): HA 4.100 4.100 4.252 -0.152 RESID 101 (A): C 169.730 169.730 180.309 -10.579 RESID 101 (A): CA 55.680 55.680 54.773 0.907 RESID 101 (A): CB 18.860 18.860 18.128 0.732 RESID 101 (A): H 7.970 7.970 8.021 -0.051 RESID 102 (L): N 115.090 115.090 118.667 -3.577 RESID 102 (L): HA 4.120 4.120 4.075 0.045 RESID 102 (L): C 169.060 169.060 178.140 -9.080 RESID 102 (L): CA 57.870 57.870 57.572 0.298 RESID 102 (L): CB 43.730 43.730 42.101 1.629 RESID 102 (L): H 7.330 7.330 7.600 -0.270 RESID 103 (I): N 110.170 110.170 113.284 -3.114 RESID 103 (I): HA 4.430 4.430 4.260 0.170 RESID 103 (I): C 176.670 176.670 177.087 -0.417 RESID 103 (I): CA 62.520 62.520 62.904 -0.384 RESID 103 (I): CB 40.020 40.020 38.886 1.134 RESID 103 (I): H 7.140 7.140 7.449 -0.309 RESID 104 (D): N 122.560 122.560 119.491 3.069 RESID 104 (D): HA 4.650 4.650 4.683 -0.033 RESID 104 (D): C 176.670 176.670 175.533 1.137 RESID 104 (D): CA 56.220 56.220 54.143 2.077 RESID 104 (D): CB 42.080 42.080 42.658 -0.578 RESID 104 (D): H 8.000 8.000 8.132 -0.132 RESID 105 (E): N 120.750 120.750 117.154 3.596 RESID 105 (E): HA 4.300 4.300 4.002 0.298 RESID 105 (E): C 175.470 175.470 175.215 0.255 RESID 105 (E): CA 57.640 57.640 57.639 0.001 RESID 105 (E): CB 30.870 30.870 27.428 3.442 RESID 105 (E): H 8.030 8.030 8.231 -0.201 N HA C CA CB H RESID 3 (R): -5.156 0.360 -0.244 -2.099 -1.009 -0.339 RESID 4 (K): -6.317 -0.064 -1.179 2.131 1.556 -0.171 RESID 5 (I): -1.301 -0.528 0.930 1.179 0.134 -0.469 RESID 6 (I): -2.477 0.298 0.236 2.446 1.815 -0.153 RESID 7 (A): -5.461 0.615 -1.251 1.256 3.356 0.176 RESID 8 (V): -4.632 0.612 0.298 0.561 2.954 0.748 RESID 9 (T): -1.724 0.010 -0.497 0.213 0.906 -0.100 RESID 10 (A): -5.442 -0.146 -0.887 2.928 0.164 -1.193 RESID 11 (C): 3.738 0.734 -0.296 -2.656 0.899 -0.735 RESID 12 (A): -9.494 0.459 -8.988 0.561 3.917 2.102 RESID 13 (T): -6.859 0.229 -1.282 -1.770 1.396 0.059 RESID 14 (G): 0.482 ----- -1.071 2.687 ----- 0.034 RESID 15 (V): -5.870 0.414 -0.907 -0.944 2.350 0.466 RESID 16 (A): 2.336 0.079 -8.961 1.181 1.130 -0.147 RESID 17 (H): ----- 0.043 -0.213 0.695 2.834 ----- RESID 18 (T): -2.172 -0.415 0.361 0.210 0.720 -0.252 RESID 19 (Y): 0.468 0.031 0.354 0.012 0.704 0.018 RESID 20 (M): 0.198 0.141 -8.544 2.406 2.251 -0.096 RESID 21 (A): 1.571 -0.034 -0.395 1.533 1.658 0.219 RESID 22 (A): -1.103 0.054 -10.566 1.638 1.198 -0.163 RESID 23 (Q): -1.432 -0.136 -0.127 0.996 0.791 0.072 RESID 24 (A): -2.050 0.057 -7.729 0.780 1.264 -0.355 RESID 25 (L): -1.024 0.017 -1.072 1.180 1.613 -0.569 RESID 26 (K): -0.198 -0.062 -8.975 1.642 1.280 0.078 RESID 27 (K): 1.118 -0.009 -9.432 1.246 1.299 0.515 RESID 28 (G): 19.268 ----- -1.217 1.237 ----- 0.057 RESID 29 (A): -2.899 -0.267 -10.443 1.665 0.345 -0.005 RESID 30 (K): 0.214 -0.015 -8.447 2.092 1.055 -0.481 RESID 31 (K): 0.369 -0.104 -0.355 1.868 1.177 0.406 RESID 32 (M): -1.169 -0.192 -1.439 2.140 4.682 -0.780 RESID 33 (G): 15.958 ----- 1.069 1.888 ----- -0.246 RESID 34 (N): -1.581 0.111 -0.277 0.544 0.908 -0.081 RESID 35 (L): 1.011 -0.140 0.244 1.171 0.185 0.094 RESID 36 (I): -3.570 0.295 -2.150 0.503 2.825 -0.163 RESID 37 (K): -2.727 -0.127 -0.177 3.215 3.866 -1.448 RESID 38 (V): -1.219 -0.022 -0.974 2.089 1.247 0.086 RESID 39 (E): -14.137 0.386 0.551 1.069 0.540 -0.023 RESID 40 (T): -7.310 0.319 1.432 -2.619 1.763 0.101 RESID 41 (Q): -8.434 -0.197 -0.907 1.296 -1.842 -0.201 RESID 42 (G): -3.176 ----- 0.878 -1.506 ----- -0.579 RESID 43 (A): 6.164 -0.640 -7.375 3.090 0.920 1.141 RESID 44 (T): 8.766 -0.083 -1.046 -0.491 0.099 -0.226 RESID 45 (G): -2.401 ----- -0.598 0.936 ----- -0.331 RESID 46 (I): -1.135 0.291 0.950 3.047 2.401 0.104 RESID 47 (E): -17.768 0.025 -1.742 0.437 1.521 0.014 RESID 48 (N): -2.469 -0.071 -1.426 -0.249 0.612 -0.123 RESID 49 (E): -6.081 -0.254 2.264 0.824 2.874 -0.631 RESID 50 (L): -18.415 0.152 0.194 1.142 1.470 -0.097 RESID 51 (T): 1.210 0.177 -0.375 0.593 2.589 1.244 RESID 52 (E): -1.285 -0.016 0.032 0.820 1.293 0.034 RESID 53 (K): 0.930 -0.012 -0.262 1.264 1.207 -0.273 RESID 54 (D): -1.096 -0.256 -9.740 1.059 2.143 -0.187 RESID 55 (V): -0.569 -0.188 -0.005 0.785 0.666 -0.109 RESID 56 (N): 1.890 -0.240 1.939 3.046 1.180 0.312 RESID 57 (I): -4.348 -0.154 0.023 1.382 1.639 0.115 RESID 58 (G): 17.899 ----- -0.685 2.156 ----- 0.086 RESID 59 (E): 0.090 -0.098 0.518 3.215 2.058 0.530 RESID 60 (V): -5.433 0.030 -3.023 -0.056 0.388 0.325 RESID 61 (V): -1.248 0.050 -0.454 -0.332 0.998 -0.023 RESID 62 (I): -0.895 0.161 0.674 0.367 2.439 -0.167 RESID 63 (F): -17.205 0.430 -0.697 -2.990 -0.760 -0.062 RESID 64 (A): -16.689 0.040 -0.907 0.326 0.578 0.105 RESID 65 (V): -7.645 0.410 1.160 -0.372 3.243 -0.149 RESID 66 (D): -2.302 -0.021 0.198 -0.320 0.414 -0.807 RESID 67 (T): 0.579 0.119 -0.348 -1.392 0.291 -0.413 RESID 68 (K): -0.093 -0.310 1.553 1.942 0.489 -0.676 RESID 69 (V): 9.905 -1.142 0.844 4.863 -1.139 0.368 RESID 70 (R): -10.835 -0.267 -0.799 -0.568 0.039 -0.037 RESID 71 (N): 1.860 -0.018 0.509 0.125 -0.897 0.673 RESID 72 (K): -1.486 -0.570 -0.170 -0.059 0.908 0.031 RESID 73 (E): 5.953 0.085 -1.320 1.676 -0.438 2.225 RESID 74 (R): 0.048 -0.433 0.255 1.495 2.768 -1.036 RESID 75 (F): -4.290 -0.383 -1.879 -1.811 -0.388 -0.016 RESID 76 (D): -0.063 -0.088 -0.173 0.481 0.473 -0.820 RESID 77 (G): 5.766 ----- 0.063 1.011 ----- 0.251 RESID 78 (K): -2.081 -0.115 0.010 -2.423 -1.791 0.084 RESID 79 (V): 3.987 -0.498 -0.164 2.925 -1.695 0.439 RESID 80 (V): -1.111 0.196 0.286 -0.927 3.465 -0.576 RESID 81 (L): -20.120 -0.241 -0.926 0.770 2.856 -0.207 RESID 82 (E): -17.619 0.309 0.183 0.675 0.784 0.041 RESID 83 (V): -0.821 0.210 -0.925 0.470 0.528 0.250 RESID 84 (P): ----- 0.024 -0.145 0.665 1.174 ----- RESID 85 (V): 0.452 -0.456 -2.077 2.017 0.905 -1.161 RESID 86 (S): 12.738 -0.115 1.042 -0.349 1.290 -0.329 RESID 87 (A): -0.372 0.001 1.334 1.731 0.200 0.146 RESID 88 (P): ----- -0.406 -2.005 0.913 1.167 ----- RESID 89 (I): -3.995 -0.464 1.060 1.748 0.787 -1.076 RESID 90 (K): 0.555 -0.219 -0.044 2.282 0.446 -0.037 RESID 91 (D): -6.244 -0.363 -1.596 1.874 1.227 -0.324 RESID 92 (A): -11.697 -0.103 -9.681 1.846 2.182 0.581 RESID 93 (E): 0.500 -0.011 -0.998 1.594 1.452 -0.294 RESID 94 (K): 0.679 -0.175 -9.418 1.732 1.132 0.106 RESID 95 (V): -1.853 -0.116 -1.139 0.739 1.376 -0.777 RESID 96 (I): -1.451 -0.155 -0.179 1.277 1.013 -0.260 RESID 97 (N): -0.649 -0.098 0.865 1.251 0.641 0.659 RESID 98 (A): 0.613 -0.069 -9.290 1.014 0.664 0.201 RESID 99 (A): 1.332 -0.120 -1.239 1.239 0.367 0.413 RESID 100 (L): -3.545 -0.177 -9.772 1.044 1.124 0.390 RESID 101 (A): -0.528 -0.152 -10.579 0.907 0.732 -0.051 RESID 102 (L): -3.577 0.045 -9.080 0.298 1.629 -0.270 RESID 103 (I): -3.114 0.170 -0.417 -0.384 1.134 -0.309 RESID 104 (D): 3.069 -0.033 1.137 2.077 -0.578 -0.132 RESID 105 (E): 3.596 0.298 0.255 0.001 3.442 -0.201 DATA CS_STAT_INFO N RMS: 6.799 ppm Count: 101 Average Difference: 1.757 +/- 6.601 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 111 Average Difference: 0.027 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 3.861 ppm Count: 104 Average Difference: 1.708 +/- 3.480 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 104 Average Difference: -0.898 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.680 ppm Count: 97 Average Difference: -1.159 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 101 Average Difference: 0.046 +/- 0.549 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 124.558 -3.608 RESID 2 (K): HA 4.330 4.330 4.733 -0.403 RESID 2 (K): C 176.040 176.040 176.106 -0.066 RESID 2 (K): CA 57.850 57.850 54.852 2.998 RESID 2 (K): CB 33.480 33.480 31.116 2.364 RESID 2 (K): H 8.220 8.220 8.585 -0.365 RESID 3 (R): N 120.340 120.340 122.588 -2.248 RESID 3 (R): HA 4.660 4.660 4.237 0.423 RESID 3 (R): C 175.960 175.960 175.306 0.654 RESID 3 (R): CA 53.810 53.810 55.583 -1.773 RESID 3 (R): CB 29.710 29.710 31.013 -1.303 RESID 3 (R): H 8.220 8.220 8.126 0.094 RESID 4 (K): N 121.540 121.540 125.718 -4.178 RESID 4 (K): HA 4.770 4.770 4.890 -0.120 RESID 4 (K): C 174.820 174.820 176.294 -1.474 RESID 4 (K): CA 57.230 57.230 55.688 1.542 RESID 4 (K): CB 33.800 33.800 32.072 1.728 RESID 4 (K): H 8.880 8.880 8.624 0.256 RESID 5 (I): N 125.030 125.030 125.605 -0.575 RESID 5 (I): HA 4.530 4.530 4.807 -0.277 RESID 5 (I): C 175.420 175.420 174.354 1.066 RESID 5 (I): CA 61.120 61.120 60.198 0.922 RESID 5 (I): CB 41.880 41.880 41.780 0.100 RESID 5 (I): H 8.760 8.760 9.183 -0.423 RESID 6 (I): N 119.270 119.270 122.391 -3.121 RESID 6 (I): HA 5.440 5.440 5.230 0.210 RESID 6 (I): C 173.880 173.880 173.872 0.008 RESID 6 (I): CA 60.480 60.480 58.267 2.213 RESID 6 (I): CB 42.120 42.120 39.458 2.662 RESID 6 (I): H 8.110 8.110 8.163 -0.053 RESID 7 (A): N 122.330 122.330 129.116 -6.786 RESID 7 (A): HA 5.780 5.780 5.262 0.518 RESID 7 (A): C 173.950 173.950 175.137 -1.187 RESID 7 (A): CA 51.280 51.280 50.081 1.199 RESID 7 (A): CB 25.930 25.930 22.836 3.094 RESID 7 (A): H 8.790 8.790 9.166 -0.376 RESID 8 (V): N 119.860 119.860 123.391 -3.531 RESID 8 (V): HA 5.190 5.190 4.490 0.700 RESID 8 (V): C 175.590 175.590 174.898 0.692 RESID 8 (V): CA 61.340 61.340 59.976 1.364 RESID 8 (V): CB 36.650 36.650 33.771 2.879 RESID 8 (V): H 8.950 8.950 8.187 0.763 RESID 9 (T): N 116.320 116.320 118.611 -2.291 RESID 9 (T): HA 5.500 5.500 5.426 0.074 RESID 9 (T): C 172.920 172.920 173.100 -0.180 RESID 9 (T): CA 59.470 59.470 59.230 0.240 RESID 9 (T): CB 71.510 71.510 69.964 1.546 RESID 9 (T): H 8.860 8.860 9.006 -0.146 RESID 10 (A): N 121.780 121.780 129.050 -7.270 RESID 10 (A): HA 4.800 4.800 5.551 -0.751 RESID 10 (A): C 174.680 174.680 175.739 -1.059 RESID 10 (A): CA 54.300 54.300 51.075 3.225 RESID 10 (A): CB 22.940 22.940 22.544 0.396 RESID 10 (A): H 7.710 7.710 8.581 -0.871 RESID 11 (C): N 121.780 121.780 122.098 -0.318 RESID 11 (C): HA 5.160 5.160 4.522 0.638 RESID 11 (C): C 174.700 174.700 175.289 -0.589 RESID 11 (C): CA 57.150 57.150 57.731 -0.581 RESID 11 (C): CB 30.830 30.830 29.020 1.810 RESID 11 (C): H 8.140 8.140 8.563 -0.423 RESID 12 (A): N 113.900 113.900 123.373 -9.473 RESID 12 (A): HA 4.220 4.220 3.860 0.360 RESID 12 (A): C 168.950 168.950 177.097 -8.147 RESID 12 (A): CA 55.270 55.270 54.345 0.925 RESID 12 (A): CB 20.320 20.320 17.005 3.315 RESID 12 (A): H 10.630 10.630 7.890 2.740 RESID 13 (T): N 109.490 109.490 113.906 -4.416 RESID 13 (T): HA 4.390 4.390 4.367 0.023 RESID 13 (T): C 174.870 174.870 174.482 0.388 RESID 13 (T): CA 62.910 62.910 61.917 0.993 RESID 13 (T): CB 70.640 70.640 68.004 2.636 RESID 13 (T): H 8.180 8.180 7.954 0.226 RESID 14 (G): N 111.450 111.450 114.408 -2.958 RESID 14 (G): C 173.680 173.680 174.771 -1.091 RESID 14 (G): CA 47.050 47.050 45.168 1.882 RESID 14 (G): H 7.880 7.880 7.757 0.123 RESID 15 (V): N 119.530 119.530 118.375 1.155 RESID 15 (V): HA 4.110 4.110 3.994 0.116 RESID 15 (V): C 176.860 176.860 177.311 -0.451 RESID 15 (V): CA 64.740 64.740 65.468 -0.728 RESID 15 (V): CB 33.690 33.690 31.949 1.741 RESID 15 (V): H 8.250 8.250 8.322 -0.072 RESID 16 (A): N 123.230 123.230 122.213 1.017 RESID 16 (A): HA 4.230 4.230 4.074 0.156 RESID 16 (A): C 170.610 170.610 179.395 -8.785 RESID 16 (A): CA 56.280 56.280 54.919 1.361 RESID 16 (A): CB 19.320 19.320 18.183 1.137 RESID 16 (A): H 8.430 8.430 8.267 0.163 RESID 17 (H): HA 4.380 4.380 4.547 -0.167 RESID 17 (H): C 177.260 177.260 177.946 -0.686 RESID 17 (H): CA 60.060 60.060 59.450 0.611 RESID 17 (H): CB 31.990 31.990 30.412 1.578 RESID 18 (T): N 115.830 115.830 118.340 -2.510 RESID 18 (T): HA 3.540 3.540 3.988 -0.448 RESID 18 (T): C 176.690 176.690 176.152 0.538 RESID 18 (T): CA 67.700 67.700 67.666 0.034 RESID 18 (T): CB 69.550 69.550 69.129 0.421 RESID 18 (T): H 7.590 7.590 8.279 -0.689 RESID 19 (Y): N 121.050 121.050 119.801 1.249 RESID 19 (Y): HA 4.340 4.340 4.301 0.039 RESID 19 (Y): C 178.420 178.420 177.839 0.581 RESID 19 (Y): CA 61.220 61.220 61.726 -0.506 RESID 19 (Y): CB 38.400 38.400 37.980 0.420 RESID 19 (Y): H 7.710 7.710 8.753 -1.043 RESID 20 (M): N 120.220 120.220 119.111 1.109 RESID 20 (M): HA 4.160 4.160 4.018 0.142 RESID 20 (M): C 169.550 169.550 177.816 -8.266 RESID 20 (M): CA 60.050 60.050 58.732 1.318 RESID 20 (M): CB 34.410 34.410 32.480 1.931 RESID 20 (M): H 8.470 8.470 7.831 0.639 RESID 21 (A): N 122.280 122.280 121.737 0.543 RESID 21 (A): HA 3.870 3.870 3.972 -0.102 RESID 21 (A): C 178.630 178.630 179.151 -0.521 RESID 21 (A): CA 56.760 56.760 55.175 1.585 RESID 21 (A): CB 19.690 19.690 18.113 1.577 RESID 21 (A): H 8.490 8.490 7.697 0.793 RESID 22 (A): N 120.240 120.240 121.112 -0.872 RESID 22 (A): HA 3.900 3.900 3.920 -0.020 RESID 22 (A): C 169.200 169.200 180.084 -10.884 RESID 22 (A): CA 56.880 56.880 55.011 1.869 RESID 22 (A): CB 19.560 19.560 18.486 1.074 RESID 22 (A): H 7.660 7.660 7.784 -0.124 RESID 23 (Q): N 116.680 116.680 117.933 -1.253 RESID 23 (Q): HA 3.940 3.940 4.144 -0.204 RESID 23 (Q): C 178.500 178.500 178.111 0.389 RESID 23 (Q): CA 59.550 59.550 58.094 1.456 RESID 23 (Q): CB 29.660 29.660 28.689 0.971 RESID 23 (Q): H 8.430 8.430 8.160 0.270 RESID 24 (A): N 121.760 121.760 123.879 -2.119 RESID 24 (A): HA 4.140 4.140 4.048 0.092 RESID 24 (A): C 171.490 171.490 179.393 -7.903 RESID 24 (A): CA 56.060 56.060 55.091 0.969 RESID 24 (A): CB 19.760 19.760 18.405 1.355 RESID 24 (A): H 8.130 8.130 8.555 -0.425 RESID 25 (L): N 118.730 118.730 118.914 -0.184 RESID 25 (L): HA 3.850 3.850 3.886 -0.036 RESID 25 (L): C 177.990 177.990 179.145 -1.155 RESID 25 (L): CA 59.280 59.280 57.840 1.440 RESID 25 (L): CB 43.190 43.190 41.837 1.353 RESID 25 (L): H 8.030 8.030 8.414 -0.384 RESID 26 (K): N 118.850 118.850 118.889 -0.039 RESID 26 (K): HA 3.840 3.840 3.897 -0.057 RESID 26 (K): C 169.460 169.460 178.950 -9.490 RESID 26 (K): CA 61.420 61.420 59.736 1.683 RESID 26 (K): CB 33.440 33.440 32.018 1.422 RESID 26 (K): H 8.000 8.000 7.444 0.556 RESID 27 (K): N 120.350 120.350 119.227 1.123 RESID 27 (K): HA 3.990 3.990 4.016 -0.026 RESID 27 (K): C 169.670 169.670 179.215 -9.545 RESID 27 (K): CA 60.700 60.700 59.092 1.608 RESID 27 (K): CB 33.620 33.620 31.849 1.772 RESID 27 (K): H 8.350 8.350 8.062 0.288 RESID 28 (G): N 125.170 125.170 106.155 19.015 RESID 28 (G): C 174.520 174.520 175.896 -1.376 RESID 28 (G): CA 47.870 47.870 46.892 0.978 RESID 28 (G): H 8.410 8.410 7.985 0.425 RESID 29 (A): N 122.370 122.370 125.469 -3.099 RESID 29 (A): HA 3.820 3.820 4.003 -0.183 RESID 29 (A): C 169.050 169.050 179.212 -10.162 RESID 29 (A): CA 56.840 56.840 54.942 1.898 RESID 29 (A): CB 18.800 18.800 18.505 0.295 RESID 29 (A): H 8.280 8.280 7.952 0.328 RESID 30 (K): N 117.490 117.490 117.947 -0.457 RESID 30 (K): HA 4.130 4.130 4.097 0.033 RESID 30 (K): C 170.330 170.330 178.771 -8.441 RESID 30 (K): CA 60.420 60.420 58.502 1.918 RESID 30 (K): CB 33.230 33.230 32.081 1.149 RESID 30 (K): H 7.720 7.720 8.364 -0.644 RESID 31 (K): N 121.050 121.050 121.120 -0.070 RESID 31 (K): HA 4.020 4.020 4.097 -0.077 RESID 31 (K): C 178.160 178.160 178.307 -0.147 RESID 31 (K): CA 60.360 60.360 58.828 1.532 RESID 31 (K): CB 33.380 33.380 32.500 0.880 RESID 31 (K): H 7.930 7.930 7.746 0.184 RESID 32 (M): N 114.620 114.620 114.699 -0.079 RESID 32 (M): HA 4.240 4.240 4.477 -0.237 RESID 32 (M): C 175.810 175.810 176.632 -0.822 RESID 32 (M): CA 57.400 57.400 56.106 1.294 RESID 32 (M): CB 37.710 37.710 33.525 4.185 RESID 32 (M): H 7.420 7.420 7.787 -0.367 RESID 33 (G): N 124.900 124.900 107.271 17.629 RESID 33 (G): C 174.340 174.340 173.570 0.770 RESID 33 (G): CA 46.830 46.830 45.079 1.751 RESID 33 (G): H 7.860 7.860 7.992 -0.132 RESID 34 (N): N 116.070 116.070 117.834 -1.764 RESID 34 (N): HA 5.210 5.210 5.204 0.006 RESID 34 (N): C 173.080 173.080 174.838 -1.758 RESID 34 (N): CA 52.770 52.770 52.513 0.257 RESID 34 (N): CB 42.880 42.880 41.644 1.236 RESID 34 (N): H 8.160 8.160 8.192 -0.032 RESID 35 (L): N 121.450 121.450 121.794 -0.344 RESID 35 (L): HA 4.620 4.620 4.700 -0.080 RESID 35 (L): C 174.930 174.930 175.126 -0.196 RESID 35 (L): CA 55.150 55.150 53.913 1.237 RESID 35 (L): CB 44.760 44.760 43.225 1.535 RESID 35 (L): H 8.770 8.770 8.469 0.301 RESID 36 (I): N 119.690 119.690 124.429 -4.739 RESID 36 (I): HA 5.660 5.660 5.206 0.454 RESID 36 (I): C 172.620 172.620 174.944 -2.324 RESID 36 (I): CA 59.410 59.410 58.810 0.600 RESID 36 (I): CB 44.340 44.340 41.417 2.923 RESID 36 (I): H 8.390 8.390 8.612 -0.222 RESID 37 (K): N 126.230 126.230 128.853 -2.623 RESID 37 (K): HA 4.590 4.590 4.675 -0.085 RESID 37 (K): C 174.340 174.340 174.685 -0.345 RESID 37 (K): CA 57.050 57.050 54.954 2.096 RESID 37 (K): CB 36.860 36.860 34.041 2.819 RESID 37 (K): H 7.210 7.210 9.055 -1.845 RESID 38 (V): N 124.270 124.270 125.891 -1.621 RESID 38 (V): HA 4.920 4.920 4.834 0.086 RESID 38 (V): C 174.660 174.660 175.615 -0.955 RESID 38 (V): CA 61.420 61.420 61.047 0.373 RESID 38 (V): CB 35.020 35.020 32.730 2.290 RESID 38 (V): H 8.760 8.760 8.674 0.086 RESID 39 (E): N 114.800 114.800 128.353 -13.553 RESID 39 (E): HA 5.020 5.020 4.674 0.346 RESID 39 (E): C 175.680 175.680 175.735 -0.055 RESID 39 (E): CA 55.680 55.680 54.615 1.065 RESID 39 (E): CB 33.940 33.940 31.859 2.081 RESID 39 (E): H 9.210 9.210 9.276 -0.066 RESID 40 (T): N 115.120 115.120 123.962 -8.842 RESID 40 (T): HA 5.180 5.180 4.400 0.780 RESID 40 (T): C 174.200 174.200 173.119 1.081 RESID 40 (T): CA 59.710 59.710 63.178 -3.468 RESID 40 (T): CB 71.270 71.270 68.608 2.662 RESID 40 (T): H 8.500 8.500 9.408 -0.908 RESID 41 (Q): N 119.850 119.850 128.503 -8.653 RESID 41 (Q): HA 4.990 4.990 4.996 -0.006 RESID 41 (Q): C 175.110 175.110 175.265 -0.155 RESID 41 (Q): CA 54.980 54.980 53.155 1.825 RESID 41 (Q): CB 29.780 29.780 31.876 -2.096 RESID 41 (Q): H 8.470 8.470 8.694 -0.224 RESID 42 (G): N 109.530 109.530 114.421 -4.891 RESID 42 (G): C 174.750 174.750 174.411 0.339 RESID 42 (G): CA 45.630 45.630 45.925 -0.295 RESID 42 (G): H 7.890 7.890 8.879 -0.989 RESID 43 (A): N 123.850 123.850 119.704 4.146 RESID 43 (A): HA 4.170 4.170 4.937 -0.767 RESID 43 (A): C 169.490 169.490 176.730 -7.240 RESID 43 (A): CA 56.170 56.170 54.075 2.095 RESID 43 (A): CB 19.910 19.910 20.162 -0.252 RESID 43 (A): H 8.730 8.730 8.205 0.525 RESID 44 (T): N 122.380 122.380 112.450 9.930 RESID 44 (T): HA 4.390 4.390 4.438 -0.048 RESID 44 (T): C 174.260 174.260 173.466 0.794 RESID 44 (T): CA 62.190 62.190 62.190 -0.000 RESID 44 (T): CB 70.080 70.080 69.597 0.483 RESID 44 (T): H 7.950 7.950 7.999 -0.049 RESID 45 (G): N 109.360 109.360 109.298 0.062 RESID 45 (G): C 172.380 172.380 172.070 0.310 RESID 45 (G): CA 45.510 45.510 43.807 1.703 RESID 45 (G): H 7.560 7.560 7.842 -0.282 RESID 46 (I): N 122.050 122.050 123.296 -1.246 RESID 46 (I): HA 4.780 4.780 4.856 -0.076 RESID 46 (I): C 176.010 176.010 175.697 0.313 RESID 46 (I): CA 61.950 61.950 60.178 1.772 RESID 46 (I): CB 40.810 40.810 40.859 -0.049 RESID 46 (I): H 8.480 8.480 8.430 0.050 RESID 47 (E): N 109.160 109.160 127.467 -18.307 RESID 47 (E): HA 4.660 4.660 4.226 0.434 RESID 47 (E): C 174.750 174.750 176.748 -1.998 RESID 47 (E): CA 55.940 55.940 58.022 -2.082 RESID 47 (E): CB 33.640 33.640 30.352 3.288 RESID 47 (E): H 9.000 9.000 8.961 0.039 RESID 48 (N): N 120.510 120.510 117.451 3.059 RESID 48 (N): HA 4.230 4.230 4.682 -0.452 RESID 48 (N): C 173.090 173.090 174.268 -1.178 RESID 48 (N): CA 54.770 54.770 53.851 0.919 RESID 48 (N): CB 38.800 38.800 39.419 -0.619 RESID 48 (N): H 8.930 8.930 7.968 0.962 RESID 49 (E): N 114.160 114.160 118.680 -4.520 RESID 49 (E): HA 3.890 3.890 4.185 -0.295 RESID 49 (E): C 177.780 177.780 174.807 2.973 RESID 49 (E): CA 57.870 57.870 56.923 0.947 RESID 49 (E): CB 31.900 31.900 28.351 3.549 RESID 49 (E): H 7.690 7.690 8.303 -0.613 RESID 50 (L): N 109.440 109.440 125.799 -16.359 RESID 50 (L): HA 4.680 4.680 4.324 0.356 RESID 50 (L): C 177.490 177.490 177.092 0.398 RESID 50 (L): CA 55.520 55.520 54.977 0.543 RESID 50 (L): CB 43.440 43.440 41.928 1.512 RESID 50 (L): H 9.560 9.560 9.633 -0.073 RESID 51 (T): N 117.490 117.490 115.067 2.423 RESID 51 (T): HA 4.420 4.420 4.530 -0.110 RESID 51 (T): C 175.010 175.010 175.398 -0.388 RESID 51 (T): CA 61.230 61.230 59.805 1.425 RESID 51 (T): CB 72.860 72.860 70.973 1.887 RESID 51 (T): H 9.380 9.380 8.458 0.922 RESID 52 (E): N 120.490 120.490 121.681 -1.191 RESID 52 (E): HA 3.860 3.860 3.872 -0.012 RESID 52 (E): C 178.660 178.660 178.281 0.379 RESID 52 (E): CA 61.130 61.130 60.155 0.975 RESID 52 (E): CB 30.280 30.280 28.753 1.527 RESID 52 (E): H 8.910 8.910 8.969 -0.059 RESID 53 (K): N 118.660 118.660 117.238 1.422 RESID 53 (K): HA 4.020 4.020 4.023 -0.003 RESID 53 (K): C 178.190 178.190 178.993 -0.803 RESID 53 (K): CA 60.390 60.390 59.050 1.340 RESID 53 (K): CB 33.210 33.210 31.675 1.535 RESID 53 (K): H 7.890 7.890 8.222 -0.332 RESID 54 (D): N 118.400 118.400 119.892 -1.492 RESID 54 (D): HA 4.200 4.200 4.427 -0.227 RESID 54 (D): C 169.070 169.070 178.646 -9.576 RESID 54 (D): CA 58.300 58.300 57.294 1.006 RESID 54 (D): CB 43.110 43.110 40.890 2.220 RESID 54 (D): H 7.440 7.440 7.494 -0.054 RESID 55 (V): N 118.420 118.420 119.204 -0.784 RESID 55 (V): HA 3.520 3.520 3.801 -0.281 RESID 55 (V): C 176.980 176.980 177.145 -0.165 RESID 55 (V): CA 66.950 66.950 65.671 1.278 RESID 55 (V): CB 32.360 32.360 30.935 1.425 RESID 55 (V): H 8.150 8.150 8.528 -0.378 RESID 56 (N): N 117.100 117.100 114.788 2.312 RESID 56 (N): HA 4.410 4.410 4.598 -0.188 RESID 56 (N): C 177.330 177.330 176.399 0.931 RESID 56 (N): CA 57.170 57.170 54.611 2.559 RESID 56 (N): CB 39.930 39.930 39.267 0.663 RESID 56 (N): H 8.000 8.000 7.897 0.103 RESID 57 (I): N 115.580 115.580 118.936 -3.356 RESID 57 (I): HA 3.950 3.950 4.005 -0.055 RESID 57 (I): C 176.980 176.980 176.726 0.254 RESID 57 (I): CA 63.240 63.240 62.720 0.520 RESID 57 (I): CB 39.890 39.890 38.585 1.305 RESID 57 (I): H 7.600 7.600 7.426 0.174 RESID 58 (G): N 124.080 124.080 106.543 17.537 RESID 58 (G): C 173.190 173.190 174.268 -1.078 RESID 58 (G): CA 47.110 47.110 44.854 2.256 RESID 58 (G): H 7.630 7.630 7.617 0.013 RESID 59 (E): N 123.240 123.240 122.645 0.595 RESID 59 (E): HA 4.240 4.240 4.281 -0.041 RESID 59 (E): C 176.750 176.750 176.823 -0.073 RESID 59 (E): CA 59.830 59.830 58.778 1.052 RESID 59 (E): CB 33.100 33.100 30.849 2.251 RESID 59 (E): H 9.350 9.350 8.841 0.509 RESID 60 (V): N 114.370 114.370 110.784 3.586 RESID 60 (V): HA 4.410 4.410 4.563 -0.153 RESID 60 (V): C 170.270 170.270 174.088 -3.818 RESID 60 (V): CA 60.710 60.710 60.001 0.709 RESID 60 (V): CB 35.150 35.150 35.081 0.069 RESID 60 (V): H 7.640 7.640 7.244 0.396 RESID 61 (V): N 125.780 125.780 121.570 4.210 RESID 61 (V): HA 4.970 4.970 5.035 -0.065 RESID 61 (V): C 174.450 174.450 175.381 -0.931 RESID 61 (V): CA 60.260 60.260 60.530 -0.270 RESID 61 (V): CB 34.710 34.710 33.564 1.146 RESID 61 (V): H 8.290 8.290 8.770 -0.480 RESID 62 (I): N 124.740 124.740 127.629 -2.889 RESID 62 (I): HA 4.820 4.820 4.369 0.451 RESID 62 (I): C 175.020 175.020 174.460 0.560 RESID 62 (I): CA 60.490 60.490 60.582 -0.092 RESID 62 (I): CB 42.560 42.560 38.913 3.647 RESID 62 (I): H 8.580 8.580 8.891 -0.311 RESID 63 (F): N 109.510 109.510 128.676 -19.166 RESID 63 (F): HA 5.490 5.490 4.850 0.640 RESID 63 (F): C 173.600 173.600 174.101 -0.501 RESID 63 (F): CA 53.020 53.020 56.360 -3.340 RESID 63 (F): CB 40.150 40.150 40.556 -0.406 RESID 63 (F): H 9.320 9.320 9.273 0.047 RESID 64 (A): N 112.790 112.790 129.956 -17.166 RESID 64 (A): HA 5.430 5.430 5.499 -0.069 RESID 64 (A): C 175.040 175.040 175.855 -0.815 RESID 64 (A): CA 50.740 50.740 50.126 0.614 RESID 64 (A): CB 19.690 19.690 19.119 0.571 RESID 64 (A): H 8.840 8.840 8.513 0.327 RESID 65 (V): N 110.260 110.260 117.773 -7.513 RESID 65 (V): HA 5.690 5.690 5.063 0.627 RESID 65 (V): C 175.380 175.380 174.377 1.003 RESID 65 (V): CA 59.060 59.060 60.661 -1.601 RESID 65 (V): CB 38.800 38.800 35.486 3.314 RESID 65 (V): H 8.080 8.080 7.904 0.176 RESID 66 (D): N 119.250 119.250 125.860 -6.610 RESID 66 (D): HA 4.870 4.870 4.936 -0.066 RESID 66 (D): C 175.600 175.600 175.816 -0.216 RESID 66 (D): CA 53.780 53.780 55.024 -1.244 RESID 66 (D): CB 42.910 42.910 43.244 -0.334 RESID 66 (D): H 7.760 7.760 9.111 -1.351 RESID 67 (T): N 112.330 112.330 112.090 0.240 RESID 67 (T): HA 4.510 4.510 4.512 -0.002 RESID 67 (T): C 172.370 172.370 173.152 -0.782 RESID 67 (T): CA 59.650 59.650 60.034 -0.384 RESID 67 (T): CB 70.230 70.230 70.991 -0.761 RESID 67 (T): H 7.070 7.070 7.424 -0.354 RESID 68 (K): N 121.380 121.380 120.832 0.548 RESID 68 (K): HA 4.080 4.080 4.406 -0.326 RESID 68 (K): C 176.250 176.250 175.316 0.934 RESID 68 (K): CA 57.470 57.470 56.549 0.921 RESID 68 (K): CB 34.020 34.020 33.312 0.708 RESID 68 (K): H 7.540 7.540 8.445 -0.905 RESID 69 (V): N 125.310 125.310 123.689 1.621 RESID 69 (V): HA 3.320 3.320 4.417 -1.097 RESID 69 (V): C 175.890 175.890 175.281 0.609 RESID 69 (V): CA 64.110 64.110 61.103 3.007 RESID 69 (V): CB 33.810 33.810 34.094 -0.284 RESID 69 (V): H 8.320 8.320 8.417 -0.097 RESID 70 (R): N 111.240 111.240 125.625 -14.385 RESID 70 (R): HA 4.160 4.160 4.356 -0.196 RESID 70 (R): C 177.030 177.030 177.218 -0.188 RESID 70 (R): CA 57.630 57.630 57.939 -0.309 RESID 70 (R): CB 31.440 31.440 30.277 1.163 RESID 70 (R): H 9.580 9.580 8.620 0.960 RESID 71 (N): N 120.660 120.660 118.898 1.762 RESID 71 (N): HA 4.670 4.670 4.743 -0.073 RESID 71 (N): C 177.530 177.530 176.806 0.724 RESID 71 (N): CA 54.770 54.770 53.954 0.816 RESID 71 (N): CB 37.130 37.130 38.091 -0.961 RESID 71 (N): H 9.170 9.170 8.728 0.442 RESID 72 (K): N 120.730 120.730 120.769 -0.039 RESID 72 (K): HA 4.010 4.010 4.558 -0.548 RESID 72 (K): C 177.790 177.790 177.922 -0.132 RESID 72 (K): CA 59.910 59.910 59.256 0.654 RESID 72 (K): CB 33.260 33.260 32.389 0.871 RESID 72 (K): H 8.400 8.400 8.076 0.324 RESID 73 (E): N 122.670 122.670 118.624 4.046 RESID 73 (E): HA 4.160 4.160 4.029 0.131 RESID 73 (E): C 177.620 177.620 179.428 -1.808 RESID 73 (E): CA 60.380 60.380 59.104 1.276 RESID 73 (E): CB 28.660 28.660 29.392 -0.732 RESID 73 (E): H 9.960 9.960 7.743 2.217 RESID 74 (R): N 117.370 117.370 117.425 -0.055 RESID 74 (R): HA 3.770 3.770 3.957 -0.187 RESID 74 (R): C 177.380 177.380 177.523 -0.143 RESID 74 (R): CA 59.010 59.010 59.127 -0.117 RESID 74 (R): CB 32.720 32.720 30.231 2.489 RESID 74 (R): H 6.830 6.830 7.947 -1.117 RESID 75 (F): N 112.920 112.920 114.637 -1.717 RESID 75 (F): HA 4.280 4.280 4.463 -0.183 RESID 75 (F): C 174.870 174.870 177.762 -2.892 RESID 75 (F): CA 57.370 57.370 59.349 -1.979 RESID 75 (F): CB 39.380 39.380 37.862 1.518 RESID 75 (F): H 7.670 7.670 7.818 -0.148 RESID 76 (D): N 121.780 121.780 121.983 -0.203 RESID 76 (D): HA 4.380 4.380 4.388 -0.008 RESID 76 (D): C 177.380 177.380 177.185 0.195 RESID 76 (D): CA 57.700 57.700 56.766 0.934 RESID 76 (D): CB 41.270 41.270 40.661 0.609 RESID 76 (D): H 7.210 7.210 7.769 -0.559 RESID 77 (G): N 111.910 111.910 107.109 4.801 RESID 77 (G): C 174.310 174.310 174.115 0.195 RESID 77 (G): CA 46.290 46.290 44.949 1.341 RESID 77 (G): H 8.920 8.920 8.169 0.751 RESID 78 (K): N 117.910 117.910 119.709 -1.799 RESID 78 (K): HA 4.540 4.540 4.614 -0.074 RESID 78 (K): C 175.910 175.910 175.288 0.622 RESID 78 (K): CA 53.410 53.410 54.304 -0.894 RESID 78 (K): CB 32.780 32.780 34.763 -1.983 RESID 78 (K): H 7.700 7.700 7.639 0.061 RESID 79 (V): N 124.500 124.500 122.702 1.798 RESID 79 (V): HA 3.850 3.850 4.204 -0.354 RESID 79 (V): C 174.140 174.140 174.002 0.138 RESID 79 (V): CA 64.810 64.810 62.225 2.585 RESID 79 (V): CB 32.390 32.390 31.012 1.378 RESID 79 (V): H 8.890 8.890 8.722 0.168 RESID 80 (V): N 125.810 125.810 129.735 -3.925 RESID 80 (V): HA 4.690 4.690 4.801 -0.111 RESID 80 (V): C 175.270 175.270 175.328 -0.058 RESID 80 (V): CA 60.670 60.670 60.993 -0.323 RESID 80 (V): CB 35.970 35.970 33.341 2.629 RESID 80 (V): H 7.860 7.860 8.066 -0.206 RESID 81 (L): N 110.550 110.550 130.372 -19.822 RESID 81 (L): HA 4.490 4.490 4.744 -0.254 RESID 81 (L): C 173.930 173.930 174.956 -1.026 RESID 81 (L): CA 54.410 54.410 53.756 0.654 RESID 81 (L): CB 45.100 45.100 44.630 0.470 RESID 81 (L): H 8.790 8.790 9.132 -0.342 RESID 82 (E): N 111.070 111.070 128.645 -17.575 RESID 82 (E): HA 5.460 5.460 4.790 0.670 RESID 82 (E): C 175.440 175.440 175.293 0.147 RESID 82 (E): CA 56.010 56.010 55.574 0.436 RESID 82 (E): CB 32.100 32.100 30.559 1.541 RESID 82 (E): H 8.750 8.750 8.738 0.012 RESID 83 (V): N 119.980 119.980 125.384 -5.404 RESID 83 (V): HA 4.950 4.950 4.713 0.237 RESID 83 (V): C 172.120 172.120 173.195 -1.075 RESID 83 (V): CA 58.760 58.760 58.416 0.344 RESID 83 (V): CB 34.570 34.570 34.501 0.069 RESID 83 (V): H 9.390 9.390 8.874 0.516 RESID 84 (P): HA 4.740 4.740 4.511 0.229 RESID 84 (P): C 178.300 178.300 177.777 0.523 RESID 84 (P): CA 63.330 63.330 63.309 0.022 RESID 84 (P): CB 33.430 33.430 32.111 1.319 RESID 85 (V): N 122.390 122.390 122.815 -0.425 RESID 85 (V): HA 3.320 3.320 3.748 -0.428 RESID 85 (V): C 174.190 174.190 176.354 -2.164 RESID 85 (V): CA 66.540 66.540 64.629 1.911 RESID 85 (V): CB 32.970 32.970 32.110 0.860 RESID 85 (V): H 7.240 7.240 8.855 -1.615 RESID 86 (S): N 125.590 125.590 114.430 11.160 RESID 86 (S): HA 4.020 4.020 4.352 -0.332 RESID 86 (S): C 176.940 176.940 176.119 0.821 RESID 86 (S): CA 60.200 60.200 61.389 -1.189 RESID 86 (S): CB 64.060 64.060 63.283 0.777 RESID 86 (S): H 7.600 7.600 8.254 -0.654 RESID 87 (A): N 125.200 125.200 124.761 0.439 RESID 87 (A): HA 4.280 4.280 4.247 0.033 RESID 87 (A): C 177.370 177.370 175.966 1.404 RESID 87 (A): CA 57.600 57.600 56.467 1.133 RESID 87 (A): CB 16.620 16.620 16.465 0.155 RESID 87 (A): H 7.870 7.870 7.988 -0.118 RESID 88 (P): HA 4.000 4.000 4.308 -0.308 RESID 88 (P): C 175.090 175.090 177.119 -2.029 RESID 88 (P): CA 65.410 65.410 64.928 0.482 RESID 88 (P): CB 32.130 32.130 31.058 1.072 RESID 89 (I): N 114.700 114.700 117.114 -2.414 RESID 89 (I): HA 3.310 3.310 3.974 -0.664 RESID 89 (I): C 177.850 177.850 177.264 0.586 RESID 89 (I): CA 66.320 66.320 63.425 2.895 RESID 89 (I): CB 38.790 38.790 38.062 0.728 RESID 89 (I): H 6.300 6.300 7.393 -1.093 RESID 90 (K): N 118.530 118.530 118.344 0.186 RESID 90 (K): HA 4.060 4.060 4.384 -0.324 RESID 90 (K): C 177.390 177.390 177.370 0.020 RESID 90 (K): CA 59.710 59.710 57.762 1.948 RESID 90 (K): CB 33.940 33.940 33.912 0.028 RESID 90 (K): H 7.440 7.440 7.643 -0.203 RESID 91 (D): N 114.670 114.670 119.921 -5.251 RESID 91 (D): HA 4.530 4.530 4.954 -0.424 RESID 91 (D): C 174.350 174.350 175.756 -1.406 RESID 91 (D): CA 55.120 55.120 53.869 1.251 RESID 91 (D): CB 41.530 41.530 41.623 -0.093 RESID 91 (D): H 7.700 7.700 8.257 -0.557 RESID 92 (A): N 111.350 111.350 123.156 -11.806 RESID 92 (A): HA 3.830 3.830 3.905 -0.075 RESID 92 (A): C 169.330 169.330 179.037 -9.707 RESID 92 (A): CA 57.220 57.220 55.936 1.284 RESID 92 (A): CB 20.700 20.700 18.668 2.033 RESID 92 (A): H 8.860 8.860 8.294 0.566 RESID 93 (E): N 117.860 117.860 117.357 0.503 RESID 93 (E): HA 3.860 3.860 4.001 -0.141 RESID 93 (E): C 177.970 177.970 178.569 -0.599 RESID 93 (E): CA 61.240 61.240 59.978 1.262 RESID 93 (E): CB 30.570 30.570 29.058 1.512 RESID 93 (E): H 8.520 8.520 8.622 -0.102 RESID 94 (K): N 119.790 119.790 120.282 -0.492 RESID 94 (K): HA 3.930 3.930 4.032 -0.102 RESID 94 (K): C 169.840 169.840 178.460 -8.620 RESID 94 (K): CA 60.600 60.600 59.673 0.927 RESID 94 (K): CB 33.550 33.550 32.268 1.282 RESID 94 (K): H 7.670 7.670 7.272 0.398 RESID 95 (V): N 118.850 118.850 120.587 -1.737 RESID 95 (V): HA 3.590 3.590 3.681 -0.091 RESID 95 (V): C 176.620 176.620 177.697 -1.077 RESID 95 (V): CA 67.220 67.220 65.978 1.242 RESID 95 (V): CB 32.880 32.880 31.851 1.029 RESID 95 (V): H 7.150 7.150 8.399 -1.249 RESID 96 (I): N 119.120 119.120 120.403 -1.283 RESID 96 (I): HA 3.380 3.380 3.525 -0.145 RESID 96 (I): C 177.750 177.750 177.817 -0.067 RESID 96 (I): CA 67.190 67.190 65.717 1.473 RESID 96 (I): CB 38.440 38.440 37.533 0.907 RESID 96 (I): H 8.380 8.380 7.901 0.479 RESID 97 (N): N 117.000 117.000 118.109 -1.109 RESID 97 (N): HA 4.420 4.420 4.430 -0.010 RESID 97 (N): C 178.380 178.380 177.681 0.699 RESID 97 (N): CA 57.430 57.430 56.589 0.841 RESID 97 (N): CB 39.030 39.030 38.425 0.605 RESID 97 (N): H 8.730 8.730 7.963 0.767 RESID 98 (A): N 123.790 123.790 122.599 1.191 RESID 98 (A): HA 4.100 4.100 4.117 -0.017 RESID 98 (A): C 169.600 169.600 179.073 -9.473 RESID 98 (A): CA 55.890 55.890 54.928 0.962 RESID 98 (A): CB 18.850 18.850 18.287 0.563 RESID 98 (A): H 7.950 7.950 8.158 -0.208 RESID 99 (A): N 122.120 122.120 120.199 1.921 RESID 99 (A): HA 3.930 3.930 4.063 -0.133 RESID 99 (A): C 178.700 178.700 180.072 -1.372 RESID 99 (A): CA 55.920 55.920 54.456 1.464 RESID 99 (A): CB 18.960 18.960 18.670 0.290 RESID 99 (A): H 7.930 7.930 7.703 0.227 RESID 100 (L): N 115.870 115.870 119.434 -3.564 RESID 100 (L): HA 3.900 3.900 4.013 -0.113 RESID 100 (L): C 169.150 169.150 178.849 -9.699 RESID 100 (L): CA 58.140 58.140 57.345 0.795 RESID 100 (L): CB 41.730 41.730 41.487 0.243 RESID 100 (L): H 8.220 8.220 8.029 0.191 RESID 101 (A): N 120.410 120.410 122.187 -1.777 RESID 101 (A): HA 4.100 4.100 4.164 -0.064 RESID 101 (A): C 169.730 169.730 178.754 -9.024 RESID 101 (A): CA 55.680 55.680 54.766 0.914 RESID 101 (A): CB 18.860 18.860 18.292 0.568 RESID 101 (A): H 7.970 7.970 7.755 0.215 RESID 102 (L): N 115.090 115.090 118.380 -3.290 RESID 102 (L): HA 4.120 4.120 4.163 -0.043 RESID 102 (L): C 169.060 169.060 178.805 -9.745 RESID 102 (L): CA 57.870 57.870 57.517 0.353 RESID 102 (L): CB 43.730 43.730 41.989 1.741 RESID 102 (L): H 7.330 7.330 7.555 -0.225 RESID 103 (I): N 110.170 110.170 113.261 -3.091 RESID 103 (I): HA 4.430 4.430 4.212 0.218 RESID 103 (I): C 176.670 176.670 177.191 -0.521 RESID 103 (I): CA 62.520 62.520 62.596 -0.076 RESID 103 (I): CB 40.020 40.020 39.389 0.631 RESID 103 (I): H 7.140 7.140 7.636 -0.496 RESID 104 (D): N 122.560 122.560 119.853 2.707 RESID 104 (D): HA 4.650 4.650 4.675 -0.025 RESID 104 (D): C 176.670 176.670 175.496 1.174 RESID 104 (D): CA 56.220 56.220 55.214 1.006 RESID 104 (D): CB 42.080 42.080 41.653 0.427 RESID 104 (D): H 8.000 8.000 8.181 -0.181 RESID 105 (E): N 120.750 120.750 118.182 2.568 RESID 105 (E): HA 4.300 4.300 3.928 0.372 RESID 105 (E): C 175.470 175.470 175.043 0.427 RESID 105 (E): CA 57.640 57.640 57.559 0.081 RESID 105 (E): CB 30.870 30.870 28.333 2.537 RESID 105 (E): H 8.030 8.030 8.184 -0.154 N HA C CA CB H RESID 3 (R): -2.248 0.423 0.654 -1.773 -1.303 0.094 RESID 4 (K): -4.178 -0.120 -1.474 1.542 1.728 0.256 RESID 5 (I): -0.575 -0.277 1.066 0.922 0.100 -0.423 RESID 6 (I): -3.121 0.210 0.008 2.213 2.662 -0.053 RESID 7 (A): -6.786 0.518 -1.187 1.199 3.094 -0.376 RESID 8 (V): -3.531 0.700 0.692 1.364 2.879 0.763 RESID 9 (T): -2.291 0.074 -0.180 0.240 1.546 -0.146 RESID 10 (A): -7.270 -0.751 -1.059 3.225 0.396 -0.871 RESID 11 (C): -0.318 0.638 -0.589 -0.581 1.810 -0.423 RESID 12 (A): -9.473 0.360 -8.147 0.925 3.315 2.740 RESID 13 (T): -4.416 0.023 0.388 0.993 2.636 0.226 RESID 14 (G): -2.958 ----- -1.091 1.882 ----- 0.123 RESID 15 (V): 1.155 0.116 -0.451 -0.728 1.741 -0.072 RESID 16 (A): 1.017 0.156 -8.785 1.361 1.137 0.163 RESID 17 (H): ----- -0.167 -0.686 0.611 1.578 ----- RESID 18 (T): -2.510 -0.448 0.538 0.034 0.421 -0.689 RESID 19 (Y): 1.249 0.039 0.581 -0.506 0.420 -1.043 RESID 20 (M): 1.109 0.142 -8.266 1.318 1.931 0.639 RESID 21 (A): 0.543 -0.102 -0.521 1.585 1.577 0.793 RESID 22 (A): -0.872 -0.020 -10.884 1.869 1.074 -0.124 RESID 23 (Q): -1.253 -0.204 0.389 1.456 0.971 0.270 RESID 24 (A): -2.119 0.092 -7.903 0.969 1.355 -0.425 RESID 25 (L): -0.184 -0.036 -1.155 1.440 1.353 -0.384 RESID 26 (K): -0.039 -0.057 -9.490 1.683 1.422 0.556 RESID 27 (K): 1.123 -0.026 -9.545 1.608 1.772 0.288 RESID 28 (G): 19.015 ----- -1.376 0.978 ----- 0.425 RESID 29 (A): -3.099 -0.183 -10.162 1.898 0.295 0.328 RESID 30 (K): -0.457 0.033 -8.441 1.918 1.149 -0.644 RESID 31 (K): -0.070 -0.077 -0.147 1.532 0.880 0.184 RESID 32 (M): -0.079 -0.237 -0.822 1.294 4.185 -0.367 RESID 33 (G): 17.629 ----- 0.770 1.751 ----- -0.132 RESID 34 (N): -1.764 0.006 -1.758 0.257 1.236 -0.032 RESID 35 (L): -0.344 -0.080 -0.196 1.237 1.535 0.301 RESID 36 (I): -4.739 0.454 -2.324 0.600 2.923 -0.222 RESID 37 (K): -2.623 -0.085 -0.345 2.096 2.819 -1.845 RESID 38 (V): -1.621 0.086 -0.955 0.373 2.290 0.086 RESID 39 (E): -13.553 0.346 -0.055 1.065 2.081 -0.066 RESID 40 (T): -8.842 0.780 1.081 -3.468 2.662 -0.908 RESID 41 (Q): -8.653 -0.006 -0.155 1.825 -2.096 -0.224 RESID 42 (G): -4.891 ----- 0.339 -0.295 ----- -0.989 RESID 43 (A): 4.146 -0.767 -7.240 2.095 -0.252 0.525 RESID 44 (T): 9.930 -0.048 0.794 -0.000 0.483 -0.049 RESID 45 (G): 0.062 ----- 0.310 1.703 ----- -0.282 RESID 46 (I): -1.246 -0.076 0.313 1.772 -0.049 0.050 RESID 47 (E): -18.307 0.434 -1.998 -2.082 3.288 0.039 RESID 48 (N): 3.059 -0.452 -1.178 0.919 -0.619 0.962 RESID 49 (E): -4.520 -0.295 2.973 0.947 3.549 -0.613 RESID 50 (L): -16.359 0.356 0.398 0.543 1.512 -0.073 RESID 51 (T): 2.423 -0.110 -0.388 1.425 1.887 0.922 RESID 52 (E): -1.191 -0.012 0.379 0.975 1.527 -0.059 RESID 53 (K): 1.422 -0.003 -0.803 1.340 1.535 -0.332 RESID 54 (D): -1.492 -0.227 -9.576 1.006 2.220 -0.054 RESID 55 (V): -0.784 -0.281 -0.165 1.278 1.425 -0.378 RESID 56 (N): 2.312 -0.188 0.931 2.559 0.663 0.103 RESID 57 (I): -3.356 -0.055 0.254 0.520 1.305 0.174 RESID 58 (G): 17.537 ----- -1.078 2.256 ----- 0.013 RESID 59 (E): 0.595 -0.041 -0.073 1.052 2.251 0.509 RESID 60 (V): 3.586 -0.153 -3.818 0.709 0.069 0.396 RESID 61 (V): 4.210 -0.065 -0.931 -0.270 1.146 -0.480 RESID 62 (I): -2.889 0.451 0.560 -0.092 3.647 -0.311 RESID 63 (F): -19.166 0.640 -0.501 -3.340 -0.406 0.047 RESID 64 (A): -17.166 -0.069 -0.815 0.614 0.571 0.327 RESID 65 (V): -7.513 0.627 1.003 -1.601 3.314 0.176 RESID 66 (D): -6.610 -0.066 -0.216 -1.244 -0.334 -1.351 RESID 67 (T): 0.240 -0.002 -0.782 -0.384 -0.761 -0.354 RESID 68 (K): 0.548 -0.326 0.934 0.921 0.708 -0.905 RESID 69 (V): 1.621 -1.097 0.609 3.007 -0.284 -0.097 RESID 70 (R): -14.385 -0.196 -0.188 -0.309 1.163 0.960 RESID 71 (N): 1.762 -0.073 0.724 0.816 -0.961 0.442 RESID 72 (K): -0.039 -0.548 -0.132 0.654 0.871 0.324 RESID 73 (E): 4.046 0.131 -1.808 1.276 -0.732 2.217 RESID 74 (R): -0.055 -0.187 -0.143 -0.117 2.489 -1.117 RESID 75 (F): -1.717 -0.183 -2.892 -1.979 1.518 -0.148 RESID 76 (D): -0.203 -0.008 0.195 0.934 0.609 -0.559 RESID 77 (G): 4.801 ----- 0.195 1.341 ----- 0.751 RESID 78 (K): -1.799 -0.074 0.622 -0.894 -1.983 0.061 RESID 79 (V): 1.798 -0.354 0.138 2.585 1.378 0.168 RESID 80 (V): -3.925 -0.111 -0.058 -0.323 2.629 -0.206 RESID 81 (L): -19.822 -0.254 -1.026 0.654 0.470 -0.342 RESID 82 (E): -17.575 0.670 0.147 0.436 1.541 0.012 RESID 83 (V): -5.404 0.237 -1.075 0.344 0.069 0.516 RESID 84 (P): ----- 0.229 0.523 0.022 1.319 ----- RESID 85 (V): -0.425 -0.428 -2.164 1.911 0.860 -1.615 RESID 86 (S): 11.160 -0.332 0.821 -1.189 0.777 -0.654 RESID 87 (A): 0.439 0.033 1.404 1.133 0.155 -0.118 RESID 88 (P): ----- -0.308 -2.029 0.482 1.072 ----- RESID 89 (I): -2.414 -0.664 0.586 2.895 0.728 -1.093 RESID 90 (K): 0.186 -0.324 0.020 1.948 0.028 -0.203 RESID 91 (D): -5.251 -0.424 -1.406 1.251 -0.093 -0.557 RESID 92 (A): -11.806 -0.075 -9.707 1.284 2.033 0.566 RESID 93 (E): 0.503 -0.141 -0.599 1.262 1.512 -0.102 RESID 94 (K): -0.492 -0.102 -8.620 0.927 1.282 0.398 RESID 95 (V): -1.737 -0.091 -1.077 1.242 1.029 -1.249 RESID 96 (I): -1.283 -0.145 -0.067 1.473 0.907 0.479 RESID 97 (N): -1.109 -0.010 0.699 0.841 0.605 0.767 RESID 98 (A): 1.191 -0.017 -9.473 0.962 0.563 -0.208 RESID 99 (A): 1.921 -0.133 -1.372 1.464 0.290 0.227 RESID 100 (L): -3.564 -0.113 -9.699 0.795 0.243 0.191 RESID 101 (A): -1.777 -0.064 -9.024 0.914 0.568 0.215 RESID 102 (L): -3.290 -0.043 -9.745 0.353 1.741 -0.225 RESID 103 (I): -3.091 0.218 -0.521 -0.076 0.631 -0.496 RESID 104 (D): 2.707 -0.025 1.174 1.006 0.427 -0.181 RESID 105 (E): 2.568 0.372 0.427 0.081 2.537 -0.154 DATA CS_STAT_INFO N RMS: 6.773 ppm Count: 101 Average Difference: 1.808 +/- 6.560 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 111 Average Difference: 0.031 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 3.822 ppm Count: 104 Average Difference: 1.702 +/- 3.439 ppm DATA CS_STAT_INFO CA RMS: 1.438 ppm Count: 104 Average Difference: -0.807 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 97 Average Difference: -1.181 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 101 Average Difference: 0.046 +/- 0.651 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 124.477 -3.527 RESID 2 (K): HA 4.330 4.330 4.527 -0.197 RESID 2 (K): C 176.040 176.040 175.527 0.513 RESID 2 (K): CA 57.850 57.850 55.247 2.603 RESID 2 (K): CB 33.480 33.480 32.365 1.115 RESID 2 (K): H 8.220 8.220 8.524 -0.304 RESID 3 (R): N 120.340 120.340 125.483 -5.143 RESID 3 (R): HA 4.660 4.660 4.346 0.314 RESID 3 (R): C 175.960 175.960 175.596 0.364 RESID 3 (R): CA 53.810 53.810 54.994 -1.184 RESID 3 (R): CB 29.710 29.710 31.297 -1.587 RESID 3 (R): H 8.220 8.220 8.920 -0.700 RESID 4 (K): N 121.540 121.540 126.946 -5.406 RESID 4 (K): HA 4.770 4.770 5.200 -0.430 RESID 4 (K): C 174.820 174.820 175.481 -0.661 RESID 4 (K): CA 57.230 57.230 54.759 2.471 RESID 4 (K): CB 33.800 33.800 31.760 2.040 RESID 4 (K): H 8.880 8.880 8.590 0.290 RESID 5 (I): N 125.030 125.030 125.732 -0.702 RESID 5 (I): HA 4.530 4.530 4.789 -0.259 RESID 5 (I): C 175.420 175.420 174.409 1.011 RESID 5 (I): CA 61.120 61.120 59.894 1.226 RESID 5 (I): CB 41.880 41.880 41.554 0.326 RESID 5 (I): H 8.760 8.760 8.980 -0.220 RESID 6 (I): N 119.270 119.270 122.542 -3.272 RESID 6 (I): HA 5.440 5.440 5.256 0.184 RESID 6 (I): C 173.880 173.880 173.886 -0.006 RESID 6 (I): CA 60.480 60.480 57.992 2.488 RESID 6 (I): CB 42.120 42.120 38.713 3.407 RESID 6 (I): H 8.110 8.110 8.174 -0.064 RESID 7 (A): N 122.330 122.330 129.811 -7.481 RESID 7 (A): HA 5.780 5.780 5.126 0.654 RESID 7 (A): C 173.950 173.950 175.461 -1.511 RESID 7 (A): CA 51.280 51.280 50.280 1.000 RESID 7 (A): CB 25.930 25.930 22.338 3.592 RESID 7 (A): H 8.790 8.790 8.579 0.211 RESID 8 (V): N 119.860 119.860 125.815 -5.955 RESID 8 (V): HA 5.190 5.190 4.877 0.313 RESID 8 (V): C 175.590 175.590 175.566 0.024 RESID 8 (V): CA 61.340 61.340 60.698 0.642 RESID 8 (V): CB 36.650 36.650 34.001 2.650 RESID 8 (V): H 8.950 8.950 8.523 0.427 RESID 9 (T): N 116.320 116.320 118.639 -2.319 RESID 9 (T): HA 5.500 5.500 5.408 0.092 RESID 9 (T): C 172.920 172.920 173.434 -0.514 RESID 9 (T): CA 59.470 59.470 59.499 -0.029 RESID 9 (T): CB 71.510 71.510 70.102 1.408 RESID 9 (T): H 8.860 8.860 9.282 -0.422 RESID 10 (A): N 121.780 121.780 129.721 -7.941 RESID 10 (A): HA 4.800 4.800 5.067 -0.267 RESID 10 (A): C 174.680 174.680 175.022 -0.342 RESID 10 (A): CA 54.300 54.300 51.453 2.847 RESID 10 (A): CB 22.940 22.940 21.359 1.581 RESID 10 (A): H 7.710 7.710 8.718 -1.008 RESID 11 (C): N 121.780 121.780 122.143 -0.363 RESID 11 (C): HA 5.160 5.160 4.755 0.405 RESID 11 (C): C 174.700 174.700 173.832 0.868 RESID 11 (C): CA 57.150 57.150 57.605 -0.455 RESID 11 (C): CB 30.830 30.830 31.629 -0.799 RESID 11 (C): H 8.140 8.140 8.396 -0.256 RESID 12 (A): N 113.900 113.900 128.706 -14.806 RESID 12 (A): HA 4.220 4.220 4.537 -0.317 RESID 12 (A): C 168.950 168.950 177.945 -8.995 RESID 12 (A): CA 55.270 55.270 53.100 2.170 RESID 12 (A): CB 20.320 20.320 19.313 1.007 RESID 12 (A): H 10.630 10.630 9.049 1.581 RESID 13 (T): N 109.490 109.490 114.676 -5.186 RESID 13 (T): HA 4.390 4.390 4.083 0.307 RESID 13 (T): C 174.870 174.870 175.288 -0.418 RESID 13 (T): CA 62.910 62.910 64.846 -1.936 RESID 13 (T): CB 70.640 70.640 69.281 1.359 RESID 13 (T): H 8.180 8.180 7.785 0.395 RESID 14 (G): N 111.450 111.450 108.242 3.208 RESID 14 (G): C 173.680 173.680 173.567 0.113 RESID 14 (G): CA 47.050 47.050 44.135 2.915 RESID 14 (G): H 7.880 7.880 7.450 0.430 RESID 15 (V): N 119.530 119.530 126.297 -6.767 RESID 15 (V): HA 4.110 4.110 3.650 0.460 RESID 15 (V): C 176.860 176.860 177.579 -0.719 RESID 15 (V): CA 64.740 64.740 65.398 -0.658 RESID 15 (V): CB 33.690 33.690 32.034 1.656 RESID 15 (V): H 8.250 8.250 8.755 -0.505 RESID 16 (A): N 123.230 123.230 120.160 3.070 RESID 16 (A): HA 4.230 4.230 4.205 0.025 RESID 16 (A): C 170.610 170.610 179.220 -8.610 RESID 16 (A): CA 56.280 56.280 55.231 1.049 RESID 16 (A): CB 19.320 19.320 18.226 1.094 RESID 16 (A): H 8.430 8.430 8.468 -0.038 RESID 17 (H): HA 4.380 4.380 4.312 0.068 RESID 17 (H): C 177.260 177.260 177.240 0.020 RESID 17 (H): CA 60.060 60.060 58.468 1.591 RESID 17 (H): CB 31.990 31.990 29.686 2.304 RESID 18 (T): N 115.830 115.830 116.945 -1.115 RESID 18 (T): HA 3.540 3.540 4.033 -0.493 RESID 18 (T): C 176.690 176.690 176.194 0.496 RESID 18 (T): CA 67.700 67.700 67.421 0.279 RESID 18 (T): CB 69.550 69.550 68.833 0.717 RESID 18 (T): H 7.590 7.590 7.954 -0.364 RESID 19 (Y): N 121.050 121.050 122.599 -1.549 RESID 19 (Y): HA 4.340 4.340 4.433 -0.093 RESID 19 (Y): C 178.420 178.420 177.568 0.852 RESID 19 (Y): CA 61.220 61.220 60.966 0.254 RESID 19 (Y): CB 38.400 38.400 38.584 -0.184 RESID 19 (Y): H 7.710 7.710 7.967 -0.257 RESID 20 (M): N 120.220 120.220 119.911 0.309 RESID 20 (M): HA 4.160 4.160 4.315 -0.155 RESID 20 (M): C 169.550 169.550 177.701 -8.151 RESID 20 (M): CA 60.050 60.050 58.318 1.732 RESID 20 (M): CB 34.410 34.410 32.730 1.679 RESID 20 (M): H 8.470 8.470 8.406 0.064 RESID 21 (A): N 122.280 122.280 122.059 0.221 RESID 21 (A): HA 3.870 3.870 3.920 -0.050 RESID 21 (A): C 178.630 178.630 178.777 -0.147 RESID 21 (A): CA 56.760 56.760 55.702 1.058 RESID 21 (A): CB 19.690 19.690 17.923 1.767 RESID 21 (A): H 8.490 8.490 7.978 0.512 RESID 22 (A): N 120.240 120.240 120.452 -0.212 RESID 22 (A): HA 3.900 3.900 3.978 -0.078 RESID 22 (A): C 169.200 169.200 180.090 -10.890 RESID 22 (A): CA 56.880 56.880 54.869 2.011 RESID 22 (A): CB 19.560 19.560 18.009 1.550 RESID 22 (A): H 7.660 7.660 7.702 -0.042 RESID 23 (Q): N 116.680 116.680 118.827 -2.147 RESID 23 (Q): HA 3.940 3.940 3.839 0.101 RESID 23 (Q): C 178.500 178.500 178.473 0.027 RESID 23 (Q): CA 59.550 59.550 58.727 0.823 RESID 23 (Q): CB 29.660 29.660 28.618 1.042 RESID 23 (Q): H 8.430 8.430 7.611 0.819 RESID 24 (A): N 121.760 121.760 122.491 -0.731 RESID 24 (A): HA 4.140 4.140 4.019 0.121 RESID 24 (A): C 171.490 171.490 179.367 -7.877 RESID 24 (A): CA 56.060 56.060 55.068 0.992 RESID 24 (A): CB 19.760 19.760 18.557 1.203 RESID 24 (A): H 8.130 8.130 8.274 -0.144 RESID 25 (L): N 118.730 118.730 120.487 -1.757 RESID 25 (L): HA 3.850 3.850 3.965 -0.115 RESID 25 (L): C 177.990 177.990 178.357 -0.367 RESID 25 (L): CA 59.280 59.280 57.859 1.421 RESID 25 (L): CB 43.190 43.190 41.548 1.642 RESID 25 (L): H 8.030 8.030 8.243 -0.213 RESID 26 (K): N 118.850 118.850 119.155 -0.305 RESID 26 (K): HA 3.840 3.840 3.804 0.036 RESID 26 (K): C 169.460 169.460 178.471 -9.011 RESID 26 (K): CA 61.420 61.420 59.940 1.480 RESID 26 (K): CB 33.440 33.440 32.220 1.220 RESID 26 (K): H 8.000 8.000 8.139 -0.139 RESID 27 (K): N 120.350 120.350 119.118 1.232 RESID 27 (K): HA 3.990 3.990 4.004 -0.014 RESID 27 (K): C 169.670 169.670 179.156 -9.486 RESID 27 (K): CA 60.700 60.700 58.987 1.713 RESID 27 (K): CB 33.620 33.620 31.884 1.736 RESID 27 (K): H 8.350 8.350 7.913 0.437 RESID 28 (G): N 125.170 125.170 105.949 19.221 RESID 28 (G): C 174.520 174.520 175.792 -1.272 RESID 28 (G): CA 47.870 47.870 46.801 1.069 RESID 28 (G): H 8.410 8.410 8.148 0.262 RESID 29 (A): N 122.370 122.370 124.434 -2.064 RESID 29 (A): HA 3.820 3.820 4.098 -0.278 RESID 29 (A): C 169.050 169.050 179.183 -10.133 RESID 29 (A): CA 56.840 56.840 54.790 2.050 RESID 29 (A): CB 18.800 18.800 18.200 0.600 RESID 29 (A): H 8.280 8.280 7.843 0.437 RESID 30 (K): N 117.490 117.490 119.345 -1.855 RESID 30 (K): HA 4.130 4.130 3.998 0.132 RESID 30 (K): C 170.330 170.330 178.615 -8.285 RESID 30 (K): CA 60.420 60.420 59.142 1.278 RESID 30 (K): CB 33.230 33.230 32.408 0.822 RESID 30 (K): H 7.720 7.720 8.415 -0.695 RESID 31 (K): N 121.050 121.050 118.690 2.360 RESID 31 (K): HA 4.020 4.020 4.084 -0.064 RESID 31 (K): C 178.160 178.160 178.436 -0.276 RESID 31 (K): CA 60.360 60.360 58.839 1.522 RESID 31 (K): CB 33.380 33.380 32.480 0.900 RESID 31 (K): H 7.930 7.930 7.812 0.118 RESID 32 (M): N 114.620 114.620 115.445 -0.825 RESID 32 (M): HA 4.240 4.240 4.558 -0.318 RESID 32 (M): C 175.810 175.810 177.117 -1.307 RESID 32 (M): CA 57.400 57.400 54.898 2.502 RESID 32 (M): CB 37.710 37.710 33.246 4.463 RESID 32 (M): H 7.420 7.420 7.542 -0.122 RESID 33 (G): N 124.900 124.900 109.092 15.808 RESID 33 (G): C 174.340 174.340 173.812 0.528 RESID 33 (G): CA 46.830 46.830 45.090 1.740 RESID 33 (G): H 7.860 7.860 8.031 -0.171 RESID 34 (N): N 116.070 116.070 117.918 -1.848 RESID 34 (N): HA 5.210 5.210 4.923 0.287 RESID 34 (N): C 173.080 173.080 174.964 -1.884 RESID 34 (N): CA 52.770 52.770 52.612 0.158 RESID 34 (N): CB 42.880 42.880 40.857 2.023 RESID 34 (N): H 8.160 8.160 8.290 -0.130 RESID 35 (L): N 121.450 121.450 121.894 -0.444 RESID 35 (L): HA 4.620 4.620 4.662 -0.042 RESID 35 (L): C 174.930 174.930 175.058 -0.128 RESID 35 (L): CA 55.150 55.150 53.787 1.363 RESID 35 (L): CB 44.760 44.760 42.712 2.048 RESID 35 (L): H 8.770 8.770 8.307 0.463 RESID 36 (I): N 119.690 119.690 124.372 -4.682 RESID 36 (I): HA 5.660 5.660 4.834 0.826 RESID 36 (I): C 172.620 172.620 174.743 -2.123 RESID 36 (I): CA 59.410 59.410 59.348 0.062 RESID 36 (I): CB 44.340 44.340 41.002 3.338 RESID 36 (I): H 8.390 8.390 8.505 -0.115 RESID 37 (K): N 126.230 126.230 129.416 -3.186 RESID 37 (K): HA 4.590 4.590 4.714 -0.124 RESID 37 (K): C 174.340 174.340 174.137 0.203 RESID 37 (K): CA 57.050 57.050 54.336 2.714 RESID 37 (K): CB 36.860 36.860 33.120 3.740 RESID 37 (K): H 7.210 7.210 9.047 -1.837 RESID 38 (V): N 124.270 124.270 126.261 -1.991 RESID 38 (V): HA 4.920 4.920 4.998 -0.078 RESID 38 (V): C 174.660 174.660 175.262 -0.602 RESID 38 (V): CA 61.420 61.420 59.557 1.863 RESID 38 (V): CB 35.020 35.020 34.254 0.766 RESID 38 (V): H 8.760 8.760 8.672 0.088 RESID 39 (E): N 114.800 114.800 128.617 -13.817 RESID 39 (E): HA 5.020 5.020 4.922 0.098 RESID 39 (E): C 175.680 175.680 175.113 0.567 RESID 39 (E): CA 55.680 55.680 54.584 1.096 RESID 39 (E): CB 33.940 33.940 33.313 0.627 RESID 39 (E): H 9.210 9.210 9.316 -0.106 RESID 40 (T): N 115.120 115.120 124.570 -9.450 RESID 40 (T): HA 5.180 5.180 4.968 0.212 RESID 40 (T): C 174.200 174.200 172.946 1.254 RESID 40 (T): CA 59.710 59.710 62.283 -2.573 RESID 40 (T): CB 71.270 71.270 69.766 1.504 RESID 40 (T): H 8.500 8.500 9.330 -0.830 RESID 41 (Q): N 119.850 119.850 129.177 -9.327 RESID 41 (Q): HA 4.990 4.990 4.995 -0.005 RESID 41 (Q): C 175.110 175.110 176.231 -1.121 RESID 41 (Q): CA 54.980 54.980 54.042 0.938 RESID 41 (Q): CB 29.780 29.780 30.815 -1.035 RESID 41 (Q): H 8.470 8.470 9.261 -0.791 RESID 42 (G): N 109.530 109.530 114.154 -4.624 RESID 42 (G): C 174.750 174.750 173.418 1.332 RESID 42 (G): CA 45.630 45.630 44.554 1.076 RESID 42 (G): H 7.890 7.890 9.132 -1.242 RESID 43 (A): N 123.850 123.850 127.096 -3.246 RESID 43 (A): HA 4.170 4.170 3.904 0.266 RESID 43 (A): C 169.490 169.490 177.316 -7.826 RESID 43 (A): CA 56.170 56.170 52.535 3.635 RESID 43 (A): CB 19.910 19.910 17.590 2.320 RESID 43 (A): H 8.730 8.730 7.971 0.759 RESID 44 (T): N 122.380 122.380 112.044 10.336 RESID 44 (T): HA 4.390 4.390 3.902 0.488 RESID 44 (T): C 174.260 174.260 174.940 -0.680 RESID 44 (T): CA 62.190 62.190 65.240 -3.050 RESID 44 (T): CB 70.080 70.080 68.054 2.026 RESID 44 (T): H 7.950 7.950 8.679 -0.729 RESID 45 (G): N 109.360 109.360 111.525 -2.165 RESID 45 (G): C 172.380 172.380 172.736 -0.356 RESID 45 (G): CA 45.510 45.510 44.890 0.620 RESID 45 (G): H 7.560 7.560 7.941 -0.381 RESID 46 (I): N 122.050 122.050 126.411 -4.361 RESID 46 (I): HA 4.780 4.780 4.605 0.175 RESID 46 (I): C 176.010 176.010 176.462 -0.452 RESID 46 (I): CA 61.950 61.950 61.128 0.822 RESID 46 (I): CB 40.810 40.810 38.763 2.047 RESID 46 (I): H 8.480 8.480 7.925 0.555 RESID 47 (E): N 109.160 109.160 127.860 -18.700 RESID 47 (E): HA 4.660 4.660 4.275 0.385 RESID 47 (E): C 174.750 174.750 177.073 -2.323 RESID 47 (E): CA 55.940 55.940 58.560 -2.620 RESID 47 (E): CB 33.640 33.640 30.151 3.489 RESID 47 (E): H 9.000 9.000 9.202 -0.202 RESID 48 (N): N 120.510 120.510 116.159 4.351 RESID 48 (N): HA 4.230 4.230 4.813 -0.583 RESID 48 (N): C 173.090 173.090 173.879 -0.789 RESID 48 (N): CA 54.770 54.770 53.486 1.284 RESID 48 (N): CB 38.800 38.800 40.098 -1.298 RESID 48 (N): H 8.930 8.930 7.933 0.997 RESID 49 (E): N 114.160 114.160 117.936 -3.776 RESID 49 (E): HA 3.890 3.890 4.253 -0.363 RESID 49 (E): C 177.780 177.780 175.150 2.630 RESID 49 (E): CA 57.870 57.870 56.596 1.274 RESID 49 (E): CB 31.900 31.900 29.347 2.553 RESID 49 (E): H 7.690 7.690 8.126 -0.436 RESID 50 (L): N 109.440 109.440 127.848 -18.408 RESID 50 (L): HA 4.680 4.680 4.473 0.207 RESID 50 (L): C 177.490 177.490 177.443 0.047 RESID 50 (L): CA 55.520 55.520 54.649 0.871 RESID 50 (L): CB 43.440 43.440 41.956 1.484 RESID 50 (L): H 9.560 9.560 9.518 0.042 RESID 51 (T): N 117.490 117.490 115.647 1.843 RESID 51 (T): HA 4.420 4.420 4.475 -0.055 RESID 51 (T): C 175.010 175.010 175.258 -0.248 RESID 51 (T): CA 61.230 61.230 60.126 1.104 RESID 51 (T): CB 72.860 72.860 70.987 1.873 RESID 51 (T): H 9.380 9.380 9.008 0.372 RESID 52 (E): N 120.490 120.490 121.688 -1.198 RESID 52 (E): HA 3.860 3.860 3.919 -0.059 RESID 52 (E): C 178.660 178.660 178.482 0.178 RESID 52 (E): CA 61.130 61.130 60.502 0.628 RESID 52 (E): CB 30.280 30.280 29.492 0.788 RESID 52 (E): H 8.910 8.910 8.937 -0.027 RESID 53 (K): N 118.660 118.660 117.662 0.998 RESID 53 (K): HA 4.020 4.020 4.028 -0.008 RESID 53 (K): C 178.190 178.190 178.874 -0.684 RESID 53 (K): CA 60.390 60.390 59.220 1.170 RESID 53 (K): CB 33.210 33.210 32.152 1.058 RESID 53 (K): H 7.890 7.890 7.883 0.007 RESID 54 (D): N 118.400 118.400 120.577 -2.177 RESID 54 (D): HA 4.200 4.200 4.396 -0.196 RESID 54 (D): C 169.070 169.070 178.671 -9.601 RESID 54 (D): CA 58.300 58.300 57.621 0.679 RESID 54 (D): CB 43.110 43.110 40.765 2.345 RESID 54 (D): H 7.440 7.440 7.514 -0.074 RESID 55 (V): N 118.420 118.420 119.086 -0.666 RESID 55 (V): HA 3.520 3.520 3.731 -0.211 RESID 55 (V): C 176.980 176.980 177.067 -0.087 RESID 55 (V): CA 66.950 66.950 66.458 0.492 RESID 55 (V): CB 32.360 32.360 31.663 0.697 RESID 55 (V): H 8.150 8.150 8.078 0.072 RESID 56 (N): N 117.100 117.100 115.227 1.873 RESID 56 (N): HA 4.410 4.410 4.603 -0.193 RESID 56 (N): C 177.330 177.330 176.575 0.755 RESID 56 (N): CA 57.170 57.170 55.159 2.011 RESID 56 (N): CB 39.930 39.930 39.072 0.858 RESID 56 (N): H 8.000 8.000 7.793 0.207 RESID 57 (I): N 115.580 115.580 118.637 -3.057 RESID 57 (I): HA 3.950 3.950 4.145 -0.195 RESID 57 (I): C 176.980 176.980 177.121 -0.141 RESID 57 (I): CA 63.240 63.240 62.122 1.118 RESID 57 (I): CB 39.890 39.890 38.489 1.401 RESID 57 (I): H 7.600 7.600 7.513 0.087 RESID 58 (G): N 124.080 124.080 107.286 16.794 RESID 58 (G): C 173.190 173.190 174.273 -1.083 RESID 58 (G): CA 47.110 47.110 45.089 2.021 RESID 58 (G): H 7.630 7.630 8.207 -0.577 RESID 59 (E): N 123.240 123.240 125.695 -2.455 RESID 59 (E): HA 4.240 4.240 4.254 -0.014 RESID 59 (E): C 176.750 176.750 176.800 -0.050 RESID 59 (E): CA 59.830 59.830 58.264 1.566 RESID 59 (E): CB 33.100 33.100 30.855 2.245 RESID 59 (E): H 9.350 9.350 8.740 0.610 RESID 60 (V): N 114.370 114.370 113.045 1.325 RESID 60 (V): HA 4.410 4.410 4.393 0.017 RESID 60 (V): C 170.270 170.270 174.641 -4.371 RESID 60 (V): CA 60.710 60.710 61.359 -0.649 RESID 60 (V): CB 35.150 35.150 33.071 2.079 RESID 60 (V): H 7.640 7.640 7.248 0.392 RESID 61 (V): N 125.780 125.780 124.404 1.376 RESID 61 (V): HA 4.970 4.970 4.689 0.281 RESID 61 (V): C 174.450 174.450 175.248 -0.798 RESID 61 (V): CA 60.260 60.260 60.089 0.171 RESID 61 (V): CB 34.710 34.710 32.453 2.257 RESID 61 (V): H 8.290 8.290 8.821 -0.531 RESID 62 (I): N 124.740 124.740 128.258 -3.518 RESID 62 (I): HA 4.820 4.820 4.301 0.519 RESID 62 (I): C 175.020 175.020 174.604 0.416 RESID 62 (I): CA 60.490 60.490 60.693 -0.203 RESID 62 (I): CB 42.560 42.560 38.448 4.112 RESID 62 (I): H 8.580 8.580 8.459 0.121 RESID 63 (F): N 109.510 109.510 128.270 -18.760 RESID 63 (F): HA 5.490 5.490 4.958 0.532 RESID 63 (F): C 173.600 173.600 174.194 -0.594 RESID 63 (F): CA 53.020 53.020 54.487 -1.467 RESID 63 (F): CB 40.150 40.150 39.645 0.506 RESID 63 (F): H 9.320 9.320 9.126 0.194 RESID 64 (A): N 112.790 112.790 129.561 -16.771 RESID 64 (A): HA 5.430 5.430 5.815 -0.385 RESID 64 (A): C 175.040 175.040 175.865 -0.825 RESID 64 (A): CA 50.740 50.740 49.985 0.755 RESID 64 (A): CB 19.690 19.690 19.798 -0.108 RESID 64 (A): H 8.840 8.840 8.423 0.417 RESID 65 (V): N 110.260 110.260 118.257 -7.997 RESID 65 (V): HA 5.690 5.690 4.950 0.740 RESID 65 (V): C 175.380 175.380 173.758 1.622 RESID 65 (V): CA 59.060 59.060 59.790 -0.730 RESID 65 (V): CB 38.800 38.800 35.231 3.569 RESID 65 (V): H 8.080 8.080 7.503 0.577 RESID 66 (D): N 119.250 119.250 120.096 -0.846 RESID 66 (D): HA 4.870 4.870 4.917 -0.047 RESID 66 (D): C 175.600 175.600 175.847 -0.247 RESID 66 (D): CA 53.780 53.780 54.192 -0.412 RESID 66 (D): CB 42.910 42.910 43.136 -0.226 RESID 66 (D): H 7.760 7.760 9.208 -1.448 RESID 67 (T): N 112.330 112.330 114.270 -1.940 RESID 67 (T): HA 4.510 4.510 4.548 -0.038 RESID 67 (T): C 172.370 172.370 173.584 -1.214 RESID 67 (T): CA 59.650 59.650 60.685 -1.035 RESID 67 (T): CB 70.230 70.230 70.311 -0.080 RESID 67 (T): H 7.070 7.070 7.676 -0.606 RESID 68 (K): N 121.380 121.380 120.588 0.792 RESID 68 (K): HA 4.080 4.080 4.398 -0.318 RESID 68 (K): C 176.250 176.250 175.727 0.523 RESID 68 (K): CA 57.470 57.470 56.016 1.454 RESID 68 (K): CB 34.020 34.020 32.903 1.117 RESID 68 (K): H 7.540 7.540 8.137 -0.597 RESID 69 (V): N 125.310 125.310 120.597 4.713 RESID 69 (V): HA 3.320 3.320 4.383 -1.063 RESID 69 (V): C 175.890 175.890 176.318 -0.428 RESID 69 (V): CA 64.110 64.110 61.490 2.620 RESID 69 (V): CB 33.810 33.810 33.786 0.024 RESID 69 (V): H 8.320 8.320 8.255 0.065 RESID 70 (R): N 111.240 111.240 127.670 -16.430 RESID 70 (R): HA 4.160 4.160 4.190 -0.030 RESID 70 (R): C 177.030 177.030 177.650 -0.620 RESID 70 (R): CA 57.630 57.630 59.324 -1.694 RESID 70 (R): CB 31.440 31.440 30.368 1.072 RESID 70 (R): H 9.580 9.580 8.598 0.982 RESID 71 (N): N 120.660 120.660 115.552 5.108 RESID 71 (N): HA 4.670 4.670 4.717 -0.047 RESID 71 (N): C 177.530 177.530 176.603 0.927 RESID 71 (N): CA 54.770 54.770 54.061 0.709 RESID 71 (N): CB 37.130 37.130 38.208 -1.078 RESID 71 (N): H 9.170 9.170 8.616 0.554 RESID 72 (K): N 120.730 120.730 121.345 -0.615 RESID 72 (K): HA 4.010 4.010 4.671 -0.661 RESID 72 (K): C 177.790 177.790 178.123 -0.333 RESID 72 (K): CA 59.910 59.910 59.566 0.344 RESID 72 (K): CB 33.260 33.260 32.413 0.847 RESID 72 (K): H 8.400 8.400 7.577 0.823 RESID 73 (E): N 122.670 122.670 117.903 4.767 RESID 73 (E): HA 4.160 4.160 4.069 0.091 RESID 73 (E): C 177.620 177.620 178.837 -1.217 RESID 73 (E): CA 60.380 60.380 58.904 1.476 RESID 73 (E): CB 28.660 28.660 29.115 -0.455 RESID 73 (E): H 9.960 9.960 8.095 1.865 RESID 74 (R): N 117.370 117.370 117.856 -0.486 RESID 74 (R): HA 3.770 3.770 4.195 -0.425 RESID 74 (R): C 177.380 177.380 177.411 -0.031 RESID 74 (R): CA 59.010 59.010 57.418 1.592 RESID 74 (R): CB 32.720 32.720 29.884 2.836 RESID 74 (R): H 6.830 6.830 7.594 -0.764 RESID 75 (F): N 112.920 112.920 118.243 -5.323 RESID 75 (F): HA 4.280 4.280 4.645 -0.365 RESID 75 (F): C 174.870 174.870 176.264 -1.394 RESID 75 (F): CA 57.370 57.370 57.518 -0.148 RESID 75 (F): CB 39.380 39.380 38.362 1.018 RESID 75 (F): H 7.670 7.670 7.643 0.027 RESID 76 (D): N 121.780 121.780 122.319 -0.539 RESID 76 (D): HA 4.380 4.380 4.519 -0.139 RESID 76 (D): C 177.380 177.380 177.229 0.151 RESID 76 (D): CA 57.700 57.700 56.901 0.799 RESID 76 (D): CB 41.270 41.270 41.048 0.222 RESID 76 (D): H 7.210 7.210 7.495 -0.285 RESID 77 (G): N 111.910 111.910 107.679 4.231 RESID 77 (G): C 174.310 174.310 173.971 0.339 RESID 77 (G): CA 46.290 46.290 44.866 1.424 RESID 77 (G): H 8.920 8.920 8.649 0.271 RESID 78 (K): N 117.910 117.910 119.434 -1.524 RESID 78 (K): HA 4.540 4.540 4.767 -0.227 RESID 78 (K): C 175.910 175.910 174.987 0.923 RESID 78 (K): CA 53.410 53.410 54.611 -1.201 RESID 78 (K): CB 32.780 32.780 35.784 -3.004 RESID 78 (K): H 7.700 7.700 7.606 0.094 RESID 79 (V): N 124.500 124.500 122.488 2.012 RESID 79 (V): HA 3.850 3.850 4.224 -0.374 RESID 79 (V): C 174.140 174.140 173.949 0.191 RESID 79 (V): CA 64.810 64.810 61.516 3.295 RESID 79 (V): CB 32.390 32.390 31.960 0.430 RESID 79 (V): H 8.890 8.890 8.657 0.233 RESID 80 (V): N 125.810 125.810 129.403 -3.593 RESID 80 (V): HA 4.690 4.690 4.686 0.004 RESID 80 (V): C 175.270 175.270 175.069 0.201 RESID 80 (V): CA 60.670 60.670 60.762 -0.092 RESID 80 (V): CB 35.970 35.970 33.659 2.311 RESID 80 (V): H 7.860 7.860 8.365 -0.505 RESID 81 (L): N 110.550 110.550 128.790 -18.240 RESID 81 (L): HA 4.490 4.490 4.758 -0.268 RESID 81 (L): C 173.930 173.930 174.855 -0.925 RESID 81 (L): CA 54.410 54.410 53.402 1.008 RESID 81 (L): CB 45.100 45.100 43.890 1.210 RESID 81 (L): H 8.790 8.790 9.149 -0.359 RESID 82 (E): N 111.070 111.070 128.105 -17.035 RESID 82 (E): HA 5.460 5.460 4.883 0.577 RESID 82 (E): C 175.440 175.440 175.508 -0.068 RESID 82 (E): CA 56.010 56.010 55.691 0.319 RESID 82 (E): CB 32.100 32.100 30.243 1.857 RESID 82 (E): H 8.750 8.750 8.752 -0.002 RESID 83 (V): N 119.980 119.980 121.611 -1.631 RESID 83 (V): HA 4.950 4.950 4.815 0.135 RESID 83 (V): C 172.120 172.120 173.552 -1.432 RESID 83 (V): CA 58.760 58.760 58.149 0.611 RESID 83 (V): CB 34.570 34.570 34.963 -0.393 RESID 83 (V): H 9.390 9.390 8.858 0.532 RESID 84 (P): HA 4.740 4.740 4.600 0.140 RESID 84 (P): C 178.300 178.300 177.843 0.457 RESID 84 (P): CA 63.330 63.330 62.387 0.943 RESID 84 (P): CB 33.430 33.430 32.270 1.160 RESID 85 (V): N 122.390 122.390 121.885 0.505 RESID 85 (V): HA 3.320 3.320 3.751 -0.431 RESID 85 (V): C 174.190 174.190 176.950 -2.760 RESID 85 (V): CA 66.540 66.540 64.723 1.817 RESID 85 (V): CB 32.970 32.970 32.269 0.701 RESID 85 (V): H 7.240 7.240 8.753 -1.513 RESID 86 (S): N 125.590 125.590 114.495 11.095 RESID 86 (S): HA 4.020 4.020 4.143 -0.123 RESID 86 (S): C 176.940 176.940 175.103 1.837 RESID 86 (S): CA 60.200 60.200 60.793 -0.593 RESID 86 (S): CB 64.060 64.060 62.801 1.259 RESID 86 (S): H 7.600 7.600 8.096 -0.496 RESID 87 (A): N 125.200 125.200 124.912 0.288 RESID 87 (A): HA 4.280 4.280 4.312 -0.032 RESID 87 (A): C 177.370 177.370 175.878 1.492 RESID 87 (A): CA 57.600 57.600 56.457 1.143 RESID 87 (A): CB 16.620 16.620 16.356 0.264 RESID 87 (A): H 7.870 7.870 7.959 -0.089 RESID 88 (P): HA 4.000 4.000 4.253 -0.253 RESID 88 (P): C 175.090 175.090 177.715 -2.625 RESID 88 (P): CA 65.410 65.410 65.340 0.070 RESID 88 (P): CB 32.130 32.130 31.199 0.931 RESID 89 (I): N 114.700 114.700 114.399 0.301 RESID 89 (I): HA 3.310 3.310 3.895 -0.585 RESID 89 (I): C 177.850 177.850 177.389 0.461 RESID 89 (I): CA 66.320 66.320 63.804 2.516 RESID 89 (I): CB 38.790 38.790 37.989 0.802 RESID 89 (I): H 6.300 6.300 7.444 -1.144 RESID 90 (K): N 118.530 118.530 117.433 1.097 RESID 90 (K): HA 4.060 4.060 4.326 -0.266 RESID 90 (K): C 177.390 177.390 177.489 -0.099 RESID 90 (K): CA 59.710 59.710 57.422 2.288 RESID 90 (K): CB 33.940 33.940 33.623 0.317 RESID 90 (K): H 7.440 7.440 7.580 -0.140 RESID 91 (D): N 114.670 114.670 120.819 -6.149 RESID 91 (D): HA 4.530 4.530 4.979 -0.449 RESID 91 (D): C 174.350 174.350 175.799 -1.449 RESID 91 (D): CA 55.120 55.120 53.780 1.340 RESID 91 (D): CB 41.530 41.530 41.915 -0.385 RESID 91 (D): H 7.700 7.700 8.447 -0.747 RESID 92 (A): N 111.350 111.350 123.207 -11.857 RESID 92 (A): HA 3.830 3.830 3.894 -0.064 RESID 92 (A): C 169.330 169.330 178.914 -9.584 RESID 92 (A): CA 57.220 57.220 56.098 1.122 RESID 92 (A): CB 20.700 20.700 18.497 2.203 RESID 92 (A): H 8.860 8.860 8.121 0.739 RESID 93 (E): N 117.860 117.860 116.714 1.146 RESID 93 (E): HA 3.860 3.860 3.964 -0.104 RESID 93 (E): C 177.970 177.970 178.635 -0.665 RESID 93 (E): CA 61.240 61.240 59.438 1.802 RESID 93 (E): CB 30.570 30.570 28.943 1.627 RESID 93 (E): H 8.520 8.520 8.767 -0.247 RESID 94 (K): N 119.790 119.790 119.545 0.245 RESID 94 (K): HA 3.930 3.930 4.125 -0.195 RESID 94 (K): C 169.840 169.840 179.083 -9.243 RESID 94 (K): CA 60.600 60.600 58.620 1.980 RESID 94 (K): CB 33.550 33.550 32.178 1.372 RESID 94 (K): H 7.670 7.670 7.493 0.177 RESID 95 (V): N 118.850 118.850 120.542 -1.692 RESID 95 (V): HA 3.590 3.590 3.660 -0.070 RESID 95 (V): C 176.620 176.620 178.182 -1.562 RESID 95 (V): CA 67.220 67.220 66.612 0.608 RESID 95 (V): CB 32.880 32.880 31.365 1.515 RESID 95 (V): H 7.150 7.150 8.232 -1.082 RESID 96 (I): N 119.120 119.120 119.820 -0.700 RESID 96 (I): HA 3.380 3.380 3.517 -0.137 RESID 96 (I): C 177.750 177.750 177.922 -0.172 RESID 96 (I): CA 67.190 67.190 65.739 1.451 RESID 96 (I): CB 38.440 38.440 37.285 1.155 RESID 96 (I): H 8.380 8.380 8.224 0.156 RESID 97 (N): N 117.000 117.000 117.922 -0.922 RESID 97 (N): HA 4.420 4.420 4.446 -0.026 RESID 97 (N): C 178.380 178.380 177.611 0.769 RESID 97 (N): CA 57.430 57.430 56.365 1.065 RESID 97 (N): CB 39.030 39.030 38.449 0.581 RESID 97 (N): H 8.730 8.730 7.770 0.960 RESID 98 (A): N 123.790 123.790 122.967 0.823 RESID 98 (A): HA 4.100 4.100 4.089 0.011 RESID 98 (A): C 169.600 169.600 179.164 -9.564 RESID 98 (A): CA 55.890 55.890 55.020 0.870 RESID 98 (A): CB 18.850 18.850 18.138 0.712 RESID 98 (A): H 7.950 7.950 8.158 -0.208 RESID 99 (A): N 122.120 122.120 120.999 1.121 RESID 99 (A): HA 3.930 3.930 3.951 -0.021 RESID 99 (A): C 178.700 178.700 179.443 -0.743 RESID 99 (A): CA 55.920 55.920 54.800 1.120 RESID 99 (A): CB 18.960 18.960 18.554 0.406 RESID 99 (A): H 7.930 7.930 7.599 0.331 RESID 100 (L): N 115.870 115.870 118.562 -2.692 RESID 100 (L): HA 3.900 3.900 4.032 -0.132 RESID 100 (L): C 169.150 169.150 178.789 -9.639 RESID 100 (L): CA 58.140 58.140 57.658 0.482 RESID 100 (L): CB 41.730 41.730 41.448 0.282 RESID 100 (L): H 8.220 8.220 7.525 0.695 RESID 101 (A): N 120.410 120.410 122.222 -1.812 RESID 101 (A): HA 4.100 4.100 4.326 -0.226 RESID 101 (A): C 169.730 169.730 179.193 -9.463 RESID 101 (A): CA 55.680 55.680 54.767 0.913 RESID 101 (A): CB 18.860 18.860 18.264 0.597 RESID 101 (A): H 7.970 7.970 8.016 -0.046 RESID 102 (L): N 115.090 115.090 117.676 -2.586 RESID 102 (L): HA 4.120 4.120 4.179 -0.059 RESID 102 (L): C 169.060 169.060 178.112 -9.052 RESID 102 (L): CA 57.870 57.870 57.157 0.713 RESID 102 (L): CB 43.730 43.730 42.052 1.678 RESID 102 (L): H 7.330 7.330 7.686 -0.356 RESID 103 (I): N 110.170 110.170 112.988 -2.818 RESID 103 (I): HA 4.430 4.430 4.201 0.229 RESID 103 (I): C 176.670 176.670 176.860 -0.190 RESID 103 (I): CA 62.520 62.520 63.145 -0.625 RESID 103 (I): CB 40.020 40.020 39.316 0.704 RESID 103 (I): H 7.140 7.140 7.250 -0.110 RESID 104 (D): N 122.560 122.560 118.473 4.087 RESID 104 (D): HA 4.650 4.650 4.788 -0.138 RESID 104 (D): C 176.670 176.670 175.294 1.376 RESID 104 (D): CA 56.220 56.220 54.634 1.586 RESID 104 (D): CB 42.080 42.080 43.238 -1.158 RESID 104 (D): H 8.000 8.000 8.127 -0.127 RESID 105 (E): N 120.750 120.750 117.990 2.760 RESID 105 (E): HA 4.300 4.300 3.970 0.330 RESID 105 (E): C 175.470 175.470 175.156 0.314 RESID 105 (E): CA 57.640 57.640 57.349 0.291 RESID 105 (E): CB 30.870 30.870 28.116 2.754 RESID 105 (E): H 8.030 8.030 7.961 0.069 N HA C CA CB H RESID 3 (R): -5.143 0.314 0.364 -1.184 -1.587 -0.700 RESID 4 (K): -5.406 -0.430 -0.661 2.471 2.040 0.290 RESID 5 (I): -0.702 -0.259 1.011 1.226 0.326 -0.220 RESID 6 (I): -3.272 0.184 -0.006 2.488 3.407 -0.064 RESID 7 (A): -7.481 0.654 -1.511 1.000 3.592 0.211 RESID 8 (V): -5.955 0.313 0.024 0.642 2.650 0.427 RESID 9 (T): -2.319 0.092 -0.514 -0.029 1.408 -0.422 RESID 10 (A): -7.941 -0.267 -0.342 2.847 1.581 -1.008 RESID 11 (C): -0.363 0.405 0.868 -0.455 -0.799 -0.256 RESID 12 (A): -14.806 -0.317 -8.995 2.170 1.007 1.581 RESID 13 (T): -5.186 0.307 -0.418 -1.936 1.359 0.395 RESID 14 (G): 3.208 ----- 0.113 2.915 ----- 0.430 RESID 15 (V): -6.767 0.460 -0.719 -0.658 1.656 -0.505 RESID 16 (A): 3.070 0.025 -8.610 1.049 1.094 -0.038 RESID 17 (H): ----- 0.068 0.020 1.591 2.304 ----- RESID 18 (T): -1.115 -0.493 0.496 0.279 0.717 -0.364 RESID 19 (Y): -1.549 -0.093 0.852 0.254 -0.184 -0.257 RESID 20 (M): 0.309 -0.155 -8.151 1.732 1.679 0.064 RESID 21 (A): 0.221 -0.050 -0.147 1.058 1.767 0.512 RESID 22 (A): -0.212 -0.078 -10.890 2.011 1.550 -0.042 RESID 23 (Q): -2.147 0.101 0.027 0.823 1.042 0.819 RESID 24 (A): -0.731 0.121 -7.877 0.992 1.203 -0.144 RESID 25 (L): -1.757 -0.115 -0.367 1.421 1.642 -0.213 RESID 26 (K): -0.305 0.036 -9.011 1.480 1.220 -0.139 RESID 27 (K): 1.232 -0.014 -9.486 1.713 1.736 0.437 RESID 28 (G): 19.221 ----- -1.272 1.069 ----- 0.262 RESID 29 (A): -2.064 -0.278 -10.133 2.050 0.600 0.437 RESID 30 (K): -1.855 0.132 -8.285 1.278 0.822 -0.695 RESID 31 (K): 2.360 -0.064 -0.276 1.522 0.900 0.118 RESID 32 (M): -0.825 -0.318 -1.307 2.502 4.463 -0.122 RESID 33 (G): 15.808 ----- 0.528 1.740 ----- -0.171 RESID 34 (N): -1.848 0.287 -1.884 0.158 2.023 -0.130 RESID 35 (L): -0.444 -0.042 -0.128 1.363 2.048 0.463 RESID 36 (I): -4.682 0.826 -2.123 0.062 3.338 -0.115 RESID 37 (K): -3.186 -0.124 0.203 2.714 3.740 -1.837 RESID 38 (V): -1.991 -0.078 -0.602 1.863 0.766 0.088 RESID 39 (E): -13.817 0.098 0.567 1.096 0.627 -0.106 RESID 40 (T): -9.450 0.212 1.254 -2.573 1.504 -0.830 RESID 41 (Q): -9.327 -0.005 -1.121 0.938 -1.035 -0.791 RESID 42 (G): -4.624 ----- 1.332 1.076 ----- -1.242 RESID 43 (A): -3.246 0.266 -7.826 3.635 2.320 0.759 RESID 44 (T): 10.336 0.488 -0.680 -3.050 2.026 -0.729 RESID 45 (G): -2.165 ----- -0.356 0.620 ----- -0.381 RESID 46 (I): -4.361 0.175 -0.452 0.822 2.047 0.555 RESID 47 (E): -18.700 0.385 -2.323 -2.620 3.489 -0.202 RESID 48 (N): 4.351 -0.583 -0.789 1.284 -1.298 0.997 RESID 49 (E): -3.776 -0.363 2.630 1.274 2.553 -0.436 RESID 50 (L): -18.408 0.207 0.047 0.871 1.484 0.042 RESID 51 (T): 1.843 -0.055 -0.248 1.104 1.873 0.372 RESID 52 (E): -1.198 -0.059 0.178 0.628 0.788 -0.027 RESID 53 (K): 0.998 -0.008 -0.684 1.170 1.058 0.007 RESID 54 (D): -2.177 -0.196 -9.601 0.679 2.345 -0.074 RESID 55 (V): -0.666 -0.211 -0.087 0.492 0.697 0.072 RESID 56 (N): 1.873 -0.193 0.755 2.011 0.858 0.207 RESID 57 (I): -3.057 -0.195 -0.141 1.118 1.401 0.087 RESID 58 (G): 16.794 ----- -1.083 2.021 ----- -0.577 RESID 59 (E): -2.455 -0.014 -0.050 1.566 2.245 0.610 RESID 60 (V): 1.325 0.017 -4.371 -0.649 2.079 0.392 RESID 61 (V): 1.376 0.281 -0.798 0.171 2.257 -0.531 RESID 62 (I): -3.518 0.519 0.416 -0.203 4.112 0.121 RESID 63 (F): -18.760 0.532 -0.594 -1.467 0.506 0.194 RESID 64 (A): -16.771 -0.385 -0.825 0.755 -0.108 0.417 RESID 65 (V): -7.997 0.740 1.622 -0.730 3.569 0.577 RESID 66 (D): -0.846 -0.047 -0.247 -0.412 -0.226 -1.448 RESID 67 (T): -1.940 -0.038 -1.214 -1.035 -0.080 -0.606 RESID 68 (K): 0.792 -0.318 0.523 1.454 1.117 -0.597 RESID 69 (V): 4.713 -1.063 -0.428 2.620 0.024 0.065 RESID 70 (R): -16.430 -0.030 -0.620 -1.694 1.072 0.982 RESID 71 (N): 5.108 -0.047 0.927 0.709 -1.078 0.554 RESID 72 (K): -0.615 -0.661 -0.333 0.344 0.847 0.823 RESID 73 (E): 4.767 0.091 -1.217 1.476 -0.455 1.865 RESID 74 (R): -0.486 -0.425 -0.031 1.592 2.836 -0.764 RESID 75 (F): -5.323 -0.365 -1.394 -0.148 1.018 0.027 RESID 76 (D): -0.539 -0.139 0.151 0.799 0.222 -0.285 RESID 77 (G): 4.231 ----- 0.339 1.424 ----- 0.271 RESID 78 (K): -1.524 -0.227 0.923 -1.201 -3.004 0.094 RESID 79 (V): 2.012 -0.374 0.191 3.295 0.430 0.233 RESID 80 (V): -3.593 0.004 0.201 -0.092 2.311 -0.505 RESID 81 (L): -18.240 -0.268 -0.925 1.008 1.210 -0.359 RESID 82 (E): -17.035 0.577 -0.068 0.319 1.857 -0.002 RESID 83 (V): -1.631 0.135 -1.432 0.611 -0.393 0.532 RESID 84 (P): ----- 0.140 0.457 0.943 1.160 ----- RESID 85 (V): 0.505 -0.431 -2.760 1.817 0.701 -1.513 RESID 86 (S): 11.095 -0.123 1.837 -0.593 1.259 -0.496 RESID 87 (A): 0.288 -0.032 1.492 1.143 0.264 -0.089 RESID 88 (P): ----- -0.253 -2.625 0.070 0.931 ----- RESID 89 (I): 0.301 -0.585 0.461 2.516 0.802 -1.144 RESID 90 (K): 1.097 -0.266 -0.099 2.288 0.317 -0.140 RESID 91 (D): -6.149 -0.449 -1.449 1.340 -0.385 -0.747 RESID 92 (A): -11.857 -0.064 -9.584 1.122 2.203 0.739 RESID 93 (E): 1.146 -0.104 -0.665 1.802 1.627 -0.247 RESID 94 (K): 0.245 -0.195 -9.243 1.980 1.372 0.177 RESID 95 (V): -1.692 -0.070 -1.562 0.608 1.515 -1.082 RESID 96 (I): -0.700 -0.137 -0.172 1.451 1.155 0.156 RESID 97 (N): -0.922 -0.026 0.769 1.065 0.581 0.960 RESID 98 (A): 0.823 0.011 -9.564 0.870 0.712 -0.208 RESID 99 (A): 1.121 -0.021 -0.743 1.120 0.406 0.331 RESID 100 (L): -2.692 -0.132 -9.639 0.482 0.282 0.695 RESID 101 (A): -1.812 -0.226 -9.463 0.913 0.597 -0.046 RESID 102 (L): -2.586 -0.059 -9.052 0.713 1.678 -0.356 RESID 103 (I): -2.818 0.229 -0.190 -0.625 0.704 -0.110 RESID 104 (D): 4.087 -0.138 1.376 1.586 -1.158 -0.127 RESID 105 (E): 2.760 0.330 0.314 0.291 2.754 0.069 DATA CS_STAT_INFO N RMS: 6.974 ppm Count: 101 Average Difference: 2.060 +/- 6.696 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 111 Average Difference: 0.024 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 3.841 ppm Count: 104 Average Difference: 1.699 +/- 3.462 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 104 Average Difference: -0.873 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 97 Average Difference: -1.204 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 101 Average Difference: 0.040 +/- 0.602 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.950 120.950 123.571 -2.621 RESID 2 (K): HA 4.330 4.330 4.489 -0.159 RESID 2 (K): C 176.040 176.040 175.773 0.267 RESID 2 (K): CA 57.850 57.850 55.666 2.184 RESID 2 (K): CB 33.480 33.480 31.740 1.740 RESID 2 (K): H 8.220 8.220 8.170 0.050 RESID 3 (R): N 120.340 120.340 125.225 -4.885 RESID 3 (R): HA 4.660 4.660 4.195 0.465 RESID 3 (R): C 175.960 175.960 175.866 0.094 RESID 3 (R): CA 53.810 53.810 55.766 -1.956 RESID 3 (R): CB 29.710 29.710 30.804 -1.094 RESID 3 (R): H 8.220 8.220 8.373 -0.153 RESID 4 (K): N 121.540 121.540 126.931 -5.391 RESID 4 (K): HA 4.770 4.770 5.192 -0.422 RESID 4 (K): C 174.820 174.820 175.825 -1.005 RESID 4 (K): CA 57.230 57.230 55.424 1.806 RESID 4 (K): CB 33.800 33.800 32.627 1.173 RESID 4 (K): H 8.880 8.880 8.688 0.192 RESID 5 (I): N 125.030 125.030 124.730 0.300 RESID 5 (I): HA 4.530 4.530 4.487 0.043 RESID 5 (I): C 175.420 175.420 174.532 0.888 RESID 5 (I): CA 61.120 61.120 60.096 1.024 RESID 5 (I): CB 41.880 41.880 41.389 0.491 RESID 5 (I): H 8.760 8.760 8.825 -0.065 RESID 6 (I): N 119.270 119.270 122.648 -3.378 RESID 6 (I): HA 5.440 5.440 5.048 0.392 RESID 6 (I): C 173.880 173.880 173.859 0.021 RESID 6 (I): CA 60.480 60.480 58.184 2.296 RESID 6 (I): CB 42.120 42.120 38.448 3.672 RESID 6 (I): H 8.110 8.110 8.004 0.106 RESID 7 (A): N 122.330 122.330 130.058 -7.728 RESID 7 (A): HA 5.780 5.780 5.148 0.632 RESID 7 (A): C 173.950 173.950 175.832 -1.882 RESID 7 (A): CA 51.280 51.280 50.425 0.855 RESID 7 (A): CB 25.930 25.930 21.550 4.380 RESID 7 (A): H 8.790 8.790 8.868 -0.078 RESID 8 (V): N 119.860 119.860 127.291 -7.431 RESID 8 (V): HA 5.190 5.190 4.574 0.616 RESID 8 (V): C 175.590 175.590 175.687 -0.097 RESID 8 (V): CA 61.340 61.340 61.308 0.032 RESID 8 (V): CB 36.650 36.650 33.044 3.606 RESID 8 (V): H 8.950 8.950 8.587 0.363 RESID 9 (T): N 116.320 116.320 118.703 -2.383 RESID 9 (T): HA 5.500 5.500 5.459 0.041 RESID 9 (T): C 172.920 172.920 173.396 -0.476 RESID 9 (T): CA 59.470 59.470 59.361 0.109 RESID 9 (T): CB 71.510 71.510 70.687 0.823 RESID 9 (T): H 8.860 8.860 9.193 -0.333 RESID 10 (A): N 121.780 121.780 127.261 -5.481 RESID 10 (A): HA 4.800 4.800 5.727 -0.927 RESID 10 (A): C 174.680 174.680 175.626 -0.946 RESID 10 (A): CA 54.300 54.300 50.828 3.472 RESID 10 (A): CB 22.940 22.940 23.415 -0.475 RESID 10 (A): H 7.710 7.710 8.710 -1.000 RESID 11 (C): N 121.780 121.780 118.272 3.508 RESID 11 (C): HA 5.160 5.160 4.674 0.486 RESID 11 (C): C 174.700 174.700 173.022 1.678 RESID 11 (C): CA 57.150 57.150 58.362 -1.212 RESID 11 (C): CB 30.830 30.830 31.492 -0.662 RESID 11 (C): H 8.140 8.140 8.274 -0.134 RESID 12 (A): N 113.900 113.900 128.879 -14.979 RESID 12 (A): HA 4.220 4.220 4.594 -0.374 RESID 12 (A): C 168.950 168.950 177.741 -8.791 RESID 12 (A): CA 55.270 55.270 53.701 1.569 RESID 12 (A): CB 20.320 20.320 19.669 0.651 RESID 12 (A): H 10.630 10.630 9.228 1.402 RESID 13 (T): N 109.490 109.490 112.134 -2.644 RESID 13 (T): HA 4.390 4.390 4.382 0.008 RESID 13 (T): C 174.870 174.870 176.415 -1.545 RESID 13 (T): CA 62.910 62.910 63.082 -0.172 RESID 13 (T): CB 70.640 70.640 69.838 0.802 RESID 13 (T): H 8.180 8.180 7.634 0.546 RESID 14 (G): N 111.450 111.450 111.893 -0.443 RESID 14 (G): C 173.680 173.680 175.029 -1.349 RESID 14 (G): CA 47.050 47.050 44.459 2.591 RESID 14 (G): H 7.880 7.880 8.079 -0.199 RESID 15 (V): N 119.530 119.530 120.887 -1.357 RESID 15 (V): HA 4.110 4.110 3.946 0.164 RESID 15 (V): C 176.860 176.860 177.246 -0.386 RESID 15 (V): CA 64.740 64.740 64.066 0.674 RESID 15 (V): CB 33.690 33.690 31.437 2.253 RESID 15 (V): H 8.250 8.250 7.736 0.514 RESID 16 (A): N 123.230 123.230 122.576 0.654 RESID 16 (A): HA 4.230 4.230 4.090 0.140 RESID 16 (A): C 170.610 170.610 179.611 -9.001 RESID 16 (A): CA 56.280 56.280 55.086 1.194 RESID 16 (A): CB 19.320 19.320 18.221 1.099 RESID 16 (A): H 8.430 8.430 8.435 -0.005 RESID 17 (H): HA 4.380 4.380 4.334 0.046 RESID 17 (H): C 177.260 177.260 177.729 -0.469 RESID 17 (H): CA 60.060 60.060 58.265 1.795 RESID 17 (H): CB 31.990 31.990 30.141 1.849 RESID 18 (T): N 115.830 115.830 117.943 -2.113 RESID 18 (T): HA 3.540 3.540 3.965 -0.425 RESID 18 (T): C 176.690 176.690 176.277 0.413 RESID 18 (T): CA 67.700 67.700 67.652 0.048 RESID 18 (T): CB 69.550 69.550 68.795 0.755 RESID 18 (T): H 7.590 7.590 7.768 -0.178 RESID 19 (Y): N 121.050 121.050 119.911 1.139 RESID 19 (Y): HA 4.340 4.340 4.347 -0.007 RESID 19 (Y): C 178.420 178.420 177.971 0.449 RESID 19 (Y): CA 61.220 61.220 61.330 -0.110 RESID 19 (Y): CB 38.400 38.400 37.927 0.473 RESID 19 (Y): H 7.710 7.710 7.912 -0.202 RESID 20 (M): N 120.220 120.220 119.841 0.379 RESID 20 (M): HA 4.160 4.160 4.144 0.016 RESID 20 (M): C 169.550 169.550 177.880 -8.330 RESID 20 (M): CA 60.050 60.050 56.932 3.118 RESID 20 (M): CB 34.410 34.410 32.195 2.215 RESID 20 (M): H 8.470 8.470 7.890 0.580 RESID 21 (A): N 122.280 122.280 121.412 0.868 RESID 21 (A): HA 3.870 3.870 3.888 -0.018 RESID 21 (A): C 178.630 178.630 178.872 -0.242 RESID 21 (A): CA 56.760 56.760 55.158 1.601 RESID 21 (A): CB 19.690 19.690 18.027 1.663 RESID 21 (A): H 8.490 8.490 8.482 0.008 RESID 22 (A): N 120.240 120.240 121.244 -1.004 RESID 22 (A): HA 3.900 3.900 3.832 0.068 RESID 22 (A): C 169.200 169.200 179.726 -10.526 RESID 22 (A): CA 56.880 56.880 55.188 1.692 RESID 22 (A): CB 19.560 19.560 18.166 1.394 RESID 22 (A): H 7.660 7.660 7.951 -0.291 RESID 23 (Q): N 116.680 116.680 117.915 -1.235 RESID 23 (Q): HA 3.940 3.940 4.068 -0.128 RESID 23 (Q): C 178.500 178.500 178.624 -0.124 RESID 23 (Q): CA 59.550 59.550 58.384 1.166 RESID 23 (Q): CB 29.660 29.660 28.488 1.172 RESID 23 (Q): H 8.430 8.430 7.781 0.649 RESID 24 (A): N 121.760 121.760 123.238 -1.478 RESID 24 (A): HA 4.140 4.140 4.056 0.084 RESID 24 (A): C 171.490 171.490 179.526 -8.036 RESID 24 (A): CA 56.060 56.060 55.226 0.834 RESID 24 (A): CB 19.760 19.760 18.483 1.277 RESID 24 (A): H 8.130 8.130 8.280 -0.150 RESID 25 (L): N 118.730 118.730 119.261 -0.531 RESID 25 (L): HA 3.850 3.850 3.830 0.020 RESID 25 (L): C 177.990 177.990 179.037 -1.047 RESID 25 (L): CA 59.280 59.280 57.982 1.298 RESID 25 (L): CB 43.190 43.190 41.611 1.579 RESID 25 (L): H 8.030 8.030 8.569 -0.539 RESID 26 (K): N 118.850 118.850 119.211 -0.361 RESID 26 (K): HA 3.840 3.840 3.908 -0.068 RESID 26 (K): C 169.460 169.460 178.598 -9.138 RESID 26 (K): CA 61.420 61.420 59.820 1.600 RESID 26 (K): CB 33.440 33.440 32.205 1.235 RESID 26 (K): H 8.000 8.000 8.084 -0.084 RESID 27 (K): N 120.350 120.350 119.163 1.187 RESID 27 (K): HA 3.990 3.990 4.008 -0.018 RESID 27 (K): C 169.670 169.670 179.021 -9.351 RESID 27 (K): CA 60.700 60.700 59.562 1.137 RESID 27 (K): CB 33.620 33.620 32.319 1.300 RESID 27 (K): H 8.350 8.350 7.979 0.371 RESID 28 (G): N 125.170 125.170 106.423 18.747 RESID 28 (G): C 174.520 174.520 175.777 -1.257 RESID 28 (G): CA 47.870 47.870 47.050 0.820 RESID 28 (G): H 8.410 8.410 8.201 0.209 RESID 29 (A): N 122.370 122.370 124.285 -1.915 RESID 29 (A): HA 3.820 3.820 4.053 -0.233 RESID 29 (A): C 169.050 169.050 179.745 -10.695 RESID 29 (A): CA 56.840 56.840 55.062 1.778 RESID 29 (A): CB 18.800 18.800 18.273 0.527 RESID 29 (A): H 8.280 8.280 7.922 0.358 RESID 30 (K): N 117.490 117.490 117.990 -0.500 RESID 30 (K): HA 4.130 4.130 4.279 -0.149 RESID 30 (K): C 170.330 170.330 178.989 -8.659 RESID 30 (K): CA 60.420 60.420 58.503 1.917 RESID 30 (K): CB 33.230 33.230 32.196 1.034 RESID 30 (K): H 7.720 7.720 8.286 -0.566 RESID 31 (K): N 121.050 121.050 119.159 1.891 RESID 31 (K): HA 4.020 4.020 4.107 -0.087 RESID 31 (K): C 178.160 178.160 178.618 -0.458 RESID 31 (K): CA 60.360 60.360 58.755 1.605 RESID 31 (K): CB 33.380 33.380 32.596 0.784 RESID 31 (K): H 7.930 7.930 7.849 0.081 RESID 32 (M): N 114.620 114.620 115.419 -0.799 RESID 32 (M): HA 4.240 4.240 4.551 -0.311 RESID 32 (M): C 175.810 175.810 176.720 -0.910 RESID 32 (M): CA 57.400 57.400 54.123 3.277 RESID 32 (M): CB 37.710 37.710 32.344 5.366 RESID 32 (M): H 7.420 7.420 7.722 -0.302 RESID 33 (G): N 124.900 124.900 107.130 17.770 RESID 33 (G): C 174.340 174.340 174.091 0.249 RESID 33 (G): CA 46.830 46.830 45.302 1.528 RESID 33 (G): H 7.860 7.860 7.718 0.142 RESID 34 (N): N 116.070 116.070 118.827 -2.757 RESID 34 (N): HA 5.210 5.210 4.929 0.281 RESID 34 (N): C 173.080 173.080 173.534 -0.454 RESID 34 (N): CA 52.770 52.770 52.969 -0.199 RESID 34 (N): CB 42.880 42.880 40.694 2.187 RESID 34 (N): H 8.160 8.160 8.266 -0.106 RESID 35 (L): N 121.450 121.450 121.048 0.402 RESID 35 (L): HA 4.620 4.620 4.736 -0.116 RESID 35 (L): C 174.930 174.930 174.897 0.033 RESID 35 (L): CA 55.150 55.150 53.735 1.415 RESID 35 (L): CB 44.760 44.760 43.012 1.748 RESID 35 (L): H 8.770 8.770 8.725 0.045 RESID 36 (I): N 119.690 119.690 124.399 -4.709 RESID 36 (I): HA 5.660 5.660 4.878 0.782 RESID 36 (I): C 172.620 172.620 174.947 -2.327 RESID 36 (I): CA 59.410 59.410 59.520 -0.110 RESID 36 (I): CB 44.340 44.340 40.577 3.763 RESID 36 (I): H 8.390 8.390 8.559 -0.169 RESID 37 (K): N 126.230 126.230 129.259 -3.029 RESID 37 (K): HA 4.590 4.590 4.653 -0.063 RESID 37 (K): C 174.340 174.340 174.716 -0.376 RESID 37 (K): CA 57.050 57.050 53.858 3.192 RESID 37 (K): CB 36.860 36.860 32.999 3.861 RESID 37 (K): H 7.210 7.210 9.031 -1.821 RESID 38 (V): N 124.270 124.270 126.427 -2.157 RESID 38 (V): HA 4.920 4.920 4.803 0.117 RESID 38 (V): C 174.660 174.660 176.064 -1.404 RESID 38 (V): CA 61.420 61.420 61.094 0.325 RESID 38 (V): CB 35.020 35.020 31.660 3.360 RESID 38 (V): H 8.760 8.760 8.623 0.137 RESID 39 (E): N 114.800 114.800 128.295 -13.495 RESID 39 (E): HA 5.020 5.020 4.744 0.276 RESID 39 (E): C 175.680 175.680 175.340 0.340 RESID 39 (E): CA 55.680 55.680 55.086 0.594 RESID 39 (E): CB 33.940 33.940 32.740 1.200 RESID 39 (E): H 9.210 9.210 9.082 0.128 RESID 40 (T): N 115.120 115.120 121.835 -6.715 RESID 40 (T): HA 5.180 5.180 4.795 0.385 RESID 40 (T): C 174.200 174.200 172.649 1.551 RESID 40 (T): CA 59.710 59.710 62.055 -2.345 RESID 40 (T): CB 71.270 71.270 69.647 1.623 RESID 40 (T): H 8.500 8.500 8.535 -0.035 RESID 41 (Q): N 119.850 119.850 128.259 -8.409 RESID 41 (Q): HA 4.990 4.990 5.279 -0.289 RESID 41 (Q): C 175.110 175.110 174.826 0.284 RESID 41 (Q): CA 54.980 54.980 53.427 1.553 RESID 41 (Q): CB 29.780 29.780 32.823 -3.043 RESID 41 (Q): H 8.470 8.470 8.981 -0.511 RESID 42 (G): N 109.530 109.530 113.145 -3.615 RESID 42 (G): C 174.750 174.750 172.590 2.160 RESID 42 (G): CA 45.630 45.630 45.182 0.448 RESID 42 (G): H 7.890 7.890 8.739 -0.849 RESID 43 (A): N 123.850 123.850 123.086 0.764 RESID 43 (A): HA 4.170 4.170 4.668 -0.498 RESID 43 (A): C 169.490 169.490 177.099 -7.609 RESID 43 (A): CA 56.170 56.170 51.747 4.423 RESID 43 (A): CB 19.910 19.910 19.398 0.511 RESID 43 (A): H 8.730 8.730 7.999 0.731 RESID 44 (T): N 122.380 122.380 113.456 8.924 RESID 44 (T): HA 4.390 4.390 3.991 0.399 RESID 44 (T): C 174.260 174.260 173.916 0.344 RESID 44 (T): CA 62.190 62.190 62.560 -0.370 RESID 44 (T): CB 70.080 70.080 67.817 2.263 RESID 44 (T): H 7.950 7.950 8.435 -0.485 RESID 45 (G): N 109.360 109.360 107.742 1.618 RESID 45 (G): C 172.380 172.380 172.194 0.186 RESID 45 (G): CA 45.510 45.510 44.835 0.675 RESID 45 (G): H 7.560 7.560 7.797 -0.237 RESID 46 (I): N 122.050 122.050 125.123 -3.073 RESID 46 (I): HA 4.780 4.780 4.766 0.014 RESID 46 (I): C 176.010 176.010 175.905 0.105 RESID 46 (I): CA 61.950 61.950 60.451 1.499 RESID 46 (I): CB 40.810 40.810 40.237 0.573 RESID 46 (I): H 8.480 8.480 8.636 -0.156 RESID 47 (E): N 109.160 109.160 126.427 -17.267 RESID 47 (E): HA 4.660 4.660 4.372 0.288 RESID 47 (E): C 174.750 174.750 177.555 -2.805 RESID 47 (E): CA 55.940 55.940 57.716 -1.776 RESID 47 (E): CB 33.640 33.640 30.377 3.263 RESID 47 (E): H 9.000 9.000 9.059 -0.059 RESID 48 (N): N 120.510 120.510 119.992 0.518 RESID 48 (N): HA 4.230 4.230 4.800 -0.570 RESID 48 (N): C 173.090 173.090 174.119 -1.029 RESID 48 (N): CA 54.770 54.770 52.074 2.696 RESID 48 (N): CB 38.800 38.800 37.123 1.677 RESID 48 (N): H 8.930 8.930 8.211 0.719 RESID 49 (E): N 114.160 114.160 121.864 -7.704 RESID 49 (E): HA 3.890 3.890 4.205 -0.315 RESID 49 (E): C 177.780 177.780 176.490 1.290 RESID 49 (E): CA 57.870 57.870 56.986 0.884 RESID 49 (E): CB 31.900 31.900 29.485 2.415 RESID 49 (E): H 7.690 7.690 7.811 -0.121 RESID 50 (L): N 109.440 109.440 129.612 -20.172 RESID 50 (L): HA 4.680 4.680 4.425 0.255 RESID 50 (L): C 177.490 177.490 177.590 -0.100 RESID 50 (L): CA 55.520 55.520 54.933 0.587 RESID 50 (L): CB 43.440 43.440 42.270 1.171 RESID 50 (L): H 9.560 9.560 9.428 0.132 RESID 51 (T): N 117.490 117.490 114.544 2.946 RESID 51 (T): HA 4.420 4.420 4.329 0.091 RESID 51 (T): C 175.010 175.010 175.441 -0.431 RESID 51 (T): CA 61.230 61.230 60.933 0.297 RESID 51 (T): CB 72.860 72.860 70.793 2.067 RESID 51 (T): H 9.380 9.380 8.467 0.913 RESID 52 (E): N 120.490 120.490 122.662 -2.172 RESID 52 (E): HA 3.860 3.860 3.974 -0.114 RESID 52 (E): C 178.660 178.660 178.371 0.289 RESID 52 (E): CA 61.130 61.130 60.169 0.961 RESID 52 (E): CB 30.280 30.280 29.415 0.865 RESID 52 (E): H 8.910 8.910 9.037 -0.127 RESID 53 (K): N 118.660 118.660 118.602 0.058 RESID 53 (K): HA 4.020 4.020 4.011 0.009 RESID 53 (K): C 178.190 178.190 178.883 -0.693 RESID 53 (K): CA 60.390 60.390 59.472 0.918 RESID 53 (K): CB 33.210 33.210 32.123 1.087 RESID 53 (K): H 7.890 7.890 8.156 -0.266 RESID 54 (D): N 118.400 118.400 120.062 -1.662 RESID 54 (D): HA 4.200 4.200 4.406 -0.206 RESID 54 (D): C 169.070 169.070 178.852 -9.782 RESID 54 (D): CA 58.300 58.300 57.593 0.707 RESID 54 (D): CB 43.110 43.110 40.695 2.415 RESID 54 (D): H 7.440 7.440 8.014 -0.574 RESID 55 (V): N 118.420 118.420 120.136 -1.716 RESID 55 (V): HA 3.520 3.520 3.832 -0.312 RESID 55 (V): C 176.980 176.980 177.247 -0.267 RESID 55 (V): CA 66.950 66.950 66.349 0.601 RESID 55 (V): CB 32.360 32.360 31.255 1.105 RESID 55 (V): H 8.150 8.150 7.988 0.162 RESID 56 (N): N 117.100 117.100 115.731 1.369 RESID 56 (N): HA 4.410 4.410 4.572 -0.162 RESID 56 (N): C 177.330 177.330 177.768 -0.438 RESID 56 (N): CA 57.170 57.170 55.533 1.637 RESID 56 (N): CB 39.930 39.930 39.132 0.798 RESID 56 (N): H 8.000 8.000 7.832 0.168 RESID 57 (I): N 115.580 115.580 117.959 -2.379 RESID 57 (I): HA 3.950 3.950 4.103 -0.153 RESID 57 (I): C 176.980 176.980 177.215 -0.235 RESID 57 (I): CA 63.240 63.240 62.006 1.234 RESID 57 (I): CB 39.890 39.890 37.716 2.174 RESID 57 (I): H 7.600 7.600 8.139 -0.539 RESID 58 (G): N 124.080 124.080 107.727 16.353 RESID 58 (G): C 173.190 173.190 175.068 -1.878 RESID 58 (G): CA 47.110 47.110 44.964 2.146 RESID 58 (G): H 7.630 7.630 8.025 -0.395 RESID 59 (E): N 123.240 123.240 125.826 -2.586 RESID 59 (E): HA 4.240 4.240 4.258 -0.018 RESID 59 (E): C 176.750 176.750 176.938 -0.188 RESID 59 (E): CA 59.830 59.830 58.679 1.151 RESID 59 (E): CB 33.100 33.100 30.340 2.760 RESID 59 (E): H 9.350 9.350 8.320 1.030 RESID 60 (V): N 114.370 114.370 112.176 2.194 RESID 60 (V): HA 4.410 4.410 4.962 -0.552 RESID 60 (V): C 170.270 170.270 174.681 -4.411 RESID 60 (V): CA 60.710 60.710 60.089 0.621 RESID 60 (V): CB 35.150 35.150 33.701 1.449 RESID 60 (V): H 7.640 7.640 7.692 -0.052 RESID 61 (V): N 125.780 125.780 122.390 3.390 RESID 61 (V): HA 4.970 4.970 4.615 0.355 RESID 61 (V): C 174.450 174.450 175.230 -0.780 RESID 61 (V): CA 60.260 60.260 60.082 0.178 RESID 61 (V): CB 34.710 34.710 32.379 2.331 RESID 61 (V): H 8.290 8.290 8.789 -0.499 RESID 62 (I): N 124.740 124.740 128.252 -3.512 RESID 62 (I): HA 4.820 4.820 4.373 0.447 RESID 62 (I): C 175.020 175.020 174.796 0.224 RESID 62 (I): CA 60.490 60.490 60.622 -0.132 RESID 62 (I): CB 42.560 42.560 38.504 4.056 RESID 62 (I): H 8.580 8.580 8.683 -0.103 RESID 63 (F): N 109.510 109.510 127.982 -18.472 RESID 63 (F): HA 5.490 5.490 5.063 0.427 RESID 63 (F): C 173.600 173.600 174.504 -0.904 RESID 63 (F): CA 53.020 53.020 54.230 -1.210 RESID 63 (F): CB 40.150 40.150 39.085 1.065 RESID 63 (F): H 9.320 9.320 9.211 0.109 RESID 64 (A): N 112.790 112.790 129.127 -16.337 RESID 64 (A): HA 5.430 5.430 5.421 0.009 RESID 64 (A): C 175.040 175.040 176.165 -1.125 RESID 64 (A): CA 50.740 50.740 50.340 0.400 RESID 64 (A): CB 19.690 19.690 18.868 0.822 RESID 64 (A): H 8.840 8.840 8.308 0.532 RESID 65 (V): N 110.260 110.260 118.142 -7.882 RESID 65 (V): HA 5.690 5.690 5.033 0.657 RESID 65 (V): C 175.380 175.380 174.755 0.625 RESID 65 (V): CA 59.060 59.060 59.804 -0.744 RESID 65 (V): CB 38.800 38.800 34.969 3.831 RESID 65 (V): H 8.080 8.080 7.793 0.287 RESID 66 (D): N 119.250 119.250 116.859 2.391 RESID 66 (D): HA 4.870 4.870 4.596 0.274 RESID 66 (D): C 175.600 175.600 175.148 0.452 RESID 66 (D): CA 53.780 53.780 55.259 -1.479 RESID 66 (D): CB 42.910 42.910 42.380 0.530 RESID 66 (D): H 7.760 7.760 8.566 -0.806 RESID 67 (T): N 112.330 112.330 113.343 -1.013 RESID 67 (T): HA 4.510 4.510 4.541 -0.031 RESID 67 (T): C 172.370 172.370 173.633 -1.263 RESID 67 (T): CA 59.650 59.650 60.700 -1.050 RESID 67 (T): CB 70.230 70.230 70.597 -0.367 RESID 67 (T): H 7.070 7.070 7.842 -0.772 RESID 68 (K): N 121.380 121.380 121.024 0.356 RESID 68 (K): HA 4.080 4.080 4.289 -0.209 RESID 68 (K): C 176.250 176.250 175.782 0.468 RESID 68 (K): CA 57.470 57.470 55.585 1.885 RESID 68 (K): CB 34.020 34.020 33.049 0.971 RESID 68 (K): H 7.540 7.540 8.273 -0.733 RESID 69 (V): N 125.310 125.310 113.380 11.930 RESID 69 (V): HA 3.320 3.320 4.543 -1.223 RESID 69 (V): C 175.890 175.890 175.616 0.274 RESID 69 (V): CA 64.110 64.110 60.260 3.850 RESID 69 (V): CB 33.810 33.810 34.167 -0.357 RESID 69 (V): H 8.320 8.320 7.845 0.475 RESID 70 (R): N 111.240 111.240 123.894 -12.654 RESID 70 (R): HA 4.160 4.160 4.244 -0.084 RESID 70 (R): C 177.030 177.030 177.556 -0.526 RESID 70 (R): CA 57.630 57.630 58.008 -0.378 RESID 70 (R): CB 31.440 31.440 30.765 0.675 RESID 70 (R): H 9.580 9.580 8.675 0.905 RESID 71 (N): N 120.660 120.660 118.029 2.631 RESID 71 (N): HA 4.670 4.670 4.536 0.134 RESID 71 (N): C 177.530 177.530 176.473 1.057 RESID 71 (N): CA 54.770 54.770 54.445 0.325 RESID 71 (N): CB 37.130 37.130 37.753 -0.623 RESID 71 (N): H 9.170 9.170 8.893 0.277 RESID 72 (K): N 120.730 120.730 119.075 1.655 RESID 72 (K): HA 4.010 4.010 4.477 -0.467 RESID 72 (K): C 177.790 177.790 177.875 -0.085 RESID 72 (K): CA 59.910 59.910 59.172 0.738 RESID 72 (K): CB 33.260 33.260 31.748 1.512 RESID 72 (K): H 8.400 8.400 8.544 -0.144 RESID 73 (E): N 122.670 122.670 119.370 3.300 RESID 73 (E): HA 4.160 4.160 3.968 0.192 RESID 73 (E): C 177.620 177.620 179.120 -1.500 RESID 73 (E): CA 60.380 60.380 59.161 1.218 RESID 73 (E): CB 28.660 28.660 29.221 -0.561 RESID 73 (E): H 9.960 9.960 7.774 2.186 RESID 74 (R): N 117.370 117.370 117.177 0.193 RESID 74 (R): HA 3.770 3.770 4.153 -0.383 RESID 74 (R): C 177.380 177.380 177.350 0.030 RESID 74 (R): CA 59.010 59.010 57.676 1.334 RESID 74 (R): CB 32.720 32.720 30.140 2.580 RESID 74 (R): H 6.830 6.830 7.582 -0.752 RESID 75 (F): N 112.920 112.920 117.178 -4.258 RESID 75 (F): HA 4.280 4.280 4.489 -0.209 RESID 75 (F): C 174.870 174.870 175.731 -0.861 RESID 75 (F): CA 57.370 57.370 58.149 -0.779 RESID 75 (F): CB 39.380 39.380 38.641 0.739 RESID 75 (F): H 7.670 7.670 6.997 0.673 RESID 76 (D): N 121.780 121.780 120.661 1.119 RESID 76 (D): HA 4.380 4.380 4.524 -0.144 RESID 76 (D): C 177.380 177.380 177.216 0.164 RESID 76 (D): CA 57.700 57.700 56.372 1.328 RESID 76 (D): CB 41.270 41.270 41.254 0.016 RESID 76 (D): H 7.210 7.210 7.600 -0.390 RESID 77 (G): N 111.910 111.910 112.751 -0.841 RESID 77 (G): C 174.310 174.310 174.370 -0.060 RESID 77 (G): CA 46.290 46.290 44.928 1.362 RESID 77 (G): H 8.920 8.920 8.475 0.445 RESID 78 (K): N 117.910 117.910 120.755 -2.845 RESID 78 (K): HA 4.540 4.540 4.698 -0.158 RESID 78 (K): C 175.910 175.910 176.182 -0.272 RESID 78 (K): CA 53.410 53.410 55.323 -1.913 RESID 78 (K): CB 32.780 32.780 34.105 -1.325 RESID 78 (K): H 7.700 7.700 7.698 0.002 RESID 79 (V): N 124.500 124.500 121.298 3.202 RESID 79 (V): HA 3.850 3.850 4.137 -0.287 RESID 79 (V): C 174.140 174.140 174.828 -0.688 RESID 79 (V): CA 64.810 64.810 62.423 2.387 RESID 79 (V): CB 32.390 32.390 31.922 0.468 RESID 79 (V): H 8.890 8.890 8.445 0.445 RESID 80 (V): N 125.810 125.810 126.601 -0.791 RESID 80 (V): HA 4.690 4.690 4.667 0.023 RESID 80 (V): C 175.270 175.270 174.840 0.430 RESID 80 (V): CA 60.670 60.670 60.266 0.404 RESID 80 (V): CB 35.970 35.970 34.198 1.772 RESID 80 (V): H 7.860 7.860 8.375 -0.515 RESID 81 (L): N 110.550 110.550 128.542 -17.992 RESID 81 (L): HA 4.490 4.490 4.801 -0.311 RESID 81 (L): C 173.930 173.930 174.668 -0.738 RESID 81 (L): CA 54.410 54.410 53.801 0.609 RESID 81 (L): CB 45.100 45.100 44.624 0.476 RESID 81 (L): H 8.790 8.790 9.098 -0.308 RESID 82 (E): N 111.070 111.070 127.073 -16.003 RESID 82 (E): HA 5.460 5.460 5.200 0.260 RESID 82 (E): C 175.440 175.440 175.592 -0.152 RESID 82 (E): CA 56.010 56.010 55.403 0.607 RESID 82 (E): CB 32.100 32.100 31.361 0.739 RESID 82 (E): H 8.750 8.750 8.744 0.006 RESID 83 (V): N 119.980 119.980 118.641 1.339 RESID 83 (V): HA 4.950 4.950 4.800 0.150 RESID 83 (V): C 172.120 172.120 173.331 -1.211 RESID 83 (V): CA 58.760 58.760 58.098 0.662 RESID 83 (V): CB 34.570 34.570 34.087 0.483 RESID 83 (V): H 9.390 9.390 8.910 0.480 RESID 84 (P): HA 4.740 4.740 4.656 0.084 RESID 84 (P): C 178.300 178.300 178.055 0.245 RESID 84 (P): CA 63.330 63.330 62.851 0.479 RESID 84 (P): CB 33.430 33.430 32.219 1.210 RESID 85 (V): N 122.390 122.390 123.850 -1.460 RESID 85 (V): HA 3.320 3.320 3.750 -0.430 RESID 85 (V): C 174.190 174.190 176.545 -2.355 RESID 85 (V): CA 66.540 66.540 65.166 1.374 RESID 85 (V): CB 32.970 32.970 32.114 0.856 RESID 85 (V): H 7.240 7.240 8.189 -0.949 RESID 86 (S): N 125.590 125.590 113.372 12.218 RESID 86 (S): HA 4.020 4.020 4.213 -0.193 RESID 86 (S): C 176.940 176.940 175.297 1.643 RESID 86 (S): CA 60.200 60.200 61.067 -0.867 RESID 86 (S): CB 64.060 64.060 63.067 0.993 RESID 86 (S): H 7.600 7.600 8.287 -0.687 RESID 87 (A): N 125.200 125.200 124.314 0.886 RESID 87 (A): HA 4.280 4.280 4.372 -0.092 RESID 87 (A): C 177.370 177.370 175.974 1.396 RESID 87 (A): CA 57.600 57.600 55.922 1.677 RESID 87 (A): CB 16.620 16.620 16.622 -0.002 RESID 87 (A): H 7.870 7.870 7.761 0.109 RESID 88 (P): HA 4.000 4.000 4.216 -0.216 RESID 88 (P): C 175.090 175.090 177.689 -2.599 RESID 88 (P): CA 65.410 65.410 65.347 0.063 RESID 88 (P): CB 32.130 32.130 31.057 1.073 RESID 89 (I): N 114.700 114.700 116.633 -1.933 RESID 89 (I): HA 3.310 3.310 3.778 -0.468 RESID 89 (I): C 177.850 177.850 177.381 0.469 RESID 89 (I): CA 66.320 66.320 64.324 1.996 RESID 89 (I): CB 38.790 38.790 37.517 1.273 RESID 89 (I): H 6.300 6.300 7.335 -1.035 RESID 90 (K): N 118.530 118.530 117.730 0.800 RESID 90 (K): HA 4.060 4.060 4.426 -0.366 RESID 90 (K): C 177.390 177.390 177.699 -0.309 RESID 90 (K): CA 59.710 59.710 56.857 2.853 RESID 90 (K): CB 33.940 33.940 33.319 0.621 RESID 90 (K): H 7.440 7.440 7.587 -0.147 RESID 91 (D): N 114.670 114.670 120.409 -5.739 RESID 91 (D): HA 4.530 4.530 4.825 -0.295 RESID 91 (D): C 174.350 174.350 176.263 -1.913 RESID 91 (D): CA 55.120 55.120 54.065 1.055 RESID 91 (D): CB 41.530 41.530 40.503 1.027 RESID 91 (D): H 7.700 7.700 8.469 -0.769 RESID 92 (A): N 111.350 111.350 123.855 -12.505 RESID 92 (A): HA 3.830 3.830 3.891 -0.061 RESID 92 (A): C 169.330 169.330 178.983 -9.653 RESID 92 (A): CA 57.220 57.220 55.899 1.321 RESID 92 (A): CB 20.700 20.700 18.560 2.140 RESID 92 (A): H 8.860 8.860 8.007 0.853 RESID 93 (E): N 117.860 117.860 116.753 1.107 RESID 93 (E): HA 3.860 3.860 3.960 -0.100 RESID 93 (E): C 177.970 177.970 178.684 -0.714 RESID 93 (E): CA 61.240 61.240 59.419 1.821 RESID 93 (E): CB 30.570 30.570 28.950 1.620 RESID 93 (E): H 8.520 8.520 8.792 -0.272 RESID 94 (K): N 119.790 119.790 120.256 -0.466 RESID 94 (K): HA 3.930 3.930 4.124 -0.194 RESID 94 (K): C 169.840 169.840 178.815 -8.975 RESID 94 (K): CA 60.600 60.600 58.725 1.875 RESID 94 (K): CB 33.550 33.550 31.836 1.714 RESID 94 (K): H 7.670 7.670 7.828 -0.158 RESID 95 (V): N 118.850 118.850 120.077 -1.227 RESID 95 (V): HA 3.590 3.590 3.725 -0.135 RESID 95 (V): C 176.620 176.620 178.150 -1.530 RESID 95 (V): CA 67.220 67.220 66.338 0.882 RESID 95 (V): CB 32.880 32.880 31.333 1.547 RESID 95 (V): H 7.150 7.150 8.247 -1.097 RESID 96 (I): N 119.120 119.120 120.656 -1.536 RESID 96 (I): HA 3.380 3.380 3.532 -0.152 RESID 96 (I): C 177.750 177.750 178.155 -0.405 RESID 96 (I): CA 67.190 67.190 65.800 1.390 RESID 96 (I): CB 38.440 38.440 37.380 1.060 RESID 96 (I): H 8.380 8.380 8.393 -0.013 RESID 97 (N): N 117.000 117.000 118.195 -1.195 RESID 97 (N): HA 4.420 4.420 4.429 -0.009 RESID 97 (N): C 178.380 178.380 177.576 0.804 RESID 97 (N): CA 57.430 57.430 56.744 0.686 RESID 97 (N): CB 39.030 39.030 38.581 0.449 RESID 97 (N): H 8.730 8.730 8.163 0.567 RESID 98 (A): N 123.790 123.790 122.826 0.964 RESID 98 (A): HA 4.100 4.100 4.082 0.018 RESID 98 (A): C 169.600 169.600 179.224 -9.624 RESID 98 (A): CA 55.890 55.890 55.070 0.820 RESID 98 (A): CB 18.850 18.850 18.170 0.680 RESID 98 (A): H 7.950 7.950 8.098 -0.148 RESID 99 (A): N 122.120 122.120 120.600 1.520 RESID 99 (A): HA 3.930 3.930 3.994 -0.064 RESID 99 (A): C 178.700 178.700 179.304 -0.604 RESID 99 (A): CA 55.920 55.920 54.643 1.277 RESID 99 (A): CB 18.960 18.960 18.597 0.363 RESID 99 (A): H 7.930 7.930 7.821 0.109 RESID 100 (L): N 115.870 115.870 117.698 -1.828 RESID 100 (L): HA 3.900 3.900 4.111 -0.211 RESID 100 (L): C 169.150 169.150 178.887 -9.737 RESID 100 (L): CA 58.140 58.140 56.905 1.235 RESID 100 (L): CB 41.730 41.730 41.931 -0.201 RESID 100 (L): H 8.220 8.220 7.557 0.663 RESID 101 (A): N 120.410 120.410 122.866 -2.456 RESID 101 (A): HA 4.100 4.100 4.195 -0.095 RESID 101 (A): C 169.730 169.730 178.887 -9.157 RESID 101 (A): CA 55.680 55.680 55.144 0.536 RESID 101 (A): CB 18.860 18.860 18.620 0.240 RESID 101 (A): H 7.970 7.970 8.037 -0.067 RESID 102 (L): N 115.090 115.090 114.586 0.504 RESID 102 (L): HA 4.120 4.120 4.252 -0.132 RESID 102 (L): C 169.060 169.060 178.023 -8.963 RESID 102 (L): CA 57.870 57.870 56.741 1.129 RESID 102 (L): CB 43.730 43.730 41.484 2.246 RESID 102 (L): H 7.330 7.330 7.547 -0.217 RESID 103 (I): N 110.170 110.170 113.552 -3.382 RESID 103 (I): HA 4.430 4.430 4.387 0.043 RESID 103 (I): C 176.670 176.670 176.627 0.043 RESID 103 (I): CA 62.520 62.520 61.873 0.647 RESID 103 (I): CB 40.020 40.020 39.828 0.192 RESID 103 (I): H 7.140 7.140 7.541 -0.401 RESID 104 (D): N 122.560 122.560 119.607 2.953 RESID 104 (D): HA 4.650 4.650 4.607 0.043 RESID 104 (D): C 176.670 176.670 175.632 1.038 RESID 104 (D): CA 56.220 56.220 54.891 1.329 RESID 104 (D): CB 42.080 42.080 42.982 -0.902 RESID 104 (D): H 8.000 8.000 8.230 -0.230 RESID 105 (E): N 120.750 120.750 117.968 2.782 RESID 105 (E): HA 4.300 4.300 4.268 0.032 RESID 105 (E): C 175.470 175.470 174.503 0.967 RESID 105 (E): CA 57.640 57.640 57.042 0.598 RESID 105 (E): CB 30.870 30.870 31.576 -0.706 RESID 105 (E): H 8.030 8.030 8.286 -0.256 N HA C CA CB H RESID 3 (R): -4.885 0.465 0.094 -1.956 -1.094 -0.153 RESID 4 (K): -5.391 -0.422 -1.005 1.806 1.173 0.192 RESID 5 (I): 0.300 0.043 0.888 1.024 0.491 -0.065 RESID 6 (I): -3.378 0.392 0.021 2.296 3.672 0.106 RESID 7 (A): -7.728 0.632 -1.882 0.855 4.380 -0.078 RESID 8 (V): -7.431 0.616 -0.097 0.032 3.606 0.363 RESID 9 (T): -2.383 0.041 -0.476 0.109 0.823 -0.333 RESID 10 (A): -5.481 -0.927 -0.946 3.472 -0.475 -1.000 RESID 11 (C): 3.508 0.486 1.678 -1.212 -0.662 -0.134 RESID 12 (A): -14.979 -0.374 -8.791 1.569 0.651 1.402 RESID 13 (T): -2.644 0.008 -1.545 -0.172 0.802 0.546 RESID 14 (G): -0.443 ----- -1.349 2.591 ----- -0.199 RESID 15 (V): -1.357 0.164 -0.386 0.674 2.253 0.514 RESID 16 (A): 0.654 0.140 -9.001 1.194 1.099 -0.005 RESID 17 (H): ----- 0.046 -0.469 1.795 1.849 ----- RESID 18 (T): -2.113 -0.425 0.413 0.048 0.755 -0.178 RESID 19 (Y): 1.139 -0.007 0.449 -0.110 0.473 -0.202 RESID 20 (M): 0.379 0.016 -8.330 3.118 2.215 0.580 RESID 21 (A): 0.868 -0.018 -0.242 1.601 1.663 0.008 RESID 22 (A): -1.004 0.068 -10.526 1.692 1.394 -0.291 RESID 23 (Q): -1.235 -0.128 -0.124 1.166 1.172 0.649 RESID 24 (A): -1.478 0.084 -8.036 0.834 1.277 -0.150 RESID 25 (L): -0.531 0.020 -1.047 1.298 1.579 -0.539 RESID 26 (K): -0.361 -0.068 -9.138 1.600 1.235 -0.084 RESID 27 (K): 1.187 -0.018 -9.351 1.137 1.300 0.371 RESID 28 (G): 18.747 ----- -1.257 0.820 ----- 0.209 RESID 29 (A): -1.915 -0.233 -10.695 1.778 0.527 0.358 RESID 30 (K): -0.500 -0.149 -8.659 1.917 1.034 -0.566 RESID 31 (K): 1.891 -0.087 -0.458 1.605 0.784 0.081 RESID 32 (M): -0.799 -0.311 -0.910 3.277 5.366 -0.302 RESID 33 (G): 17.770 ----- 0.249 1.528 ----- 0.142 RESID 34 (N): -2.757 0.281 -0.454 -0.199 2.187 -0.106 RESID 35 (L): 0.402 -0.116 0.033 1.415 1.748 0.045 RESID 36 (I): -4.709 0.782 -2.327 -0.110 3.763 -0.169 RESID 37 (K): -3.029 -0.063 -0.376 3.192 3.861 -1.821 RESID 38 (V): -2.157 0.117 -1.404 0.325 3.360 0.137 RESID 39 (E): -13.495 0.276 0.340 0.594 1.200 0.128 RESID 40 (T): -6.715 0.385 1.551 -2.345 1.623 -0.035 RESID 41 (Q): -8.409 -0.289 0.284 1.553 -3.043 -0.511 RESID 42 (G): -3.615 ----- 2.160 0.448 ----- -0.849 RESID 43 (A): 0.764 -0.498 -7.609 4.423 0.511 0.731 RESID 44 (T): 8.924 0.399 0.344 -0.370 2.263 -0.485 RESID 45 (G): 1.618 ----- 0.186 0.675 ----- -0.237 RESID 46 (I): -3.073 0.014 0.105 1.499 0.573 -0.156 RESID 47 (E): -17.267 0.288 -2.805 -1.776 3.263 -0.059 RESID 48 (N): 0.518 -0.570 -1.029 2.696 1.677 0.719 RESID 49 (E): -7.704 -0.315 1.290 0.884 2.415 -0.121 RESID 50 (L): -20.172 0.255 -0.100 0.587 1.171 0.132 RESID 51 (T): 2.946 0.091 -0.431 0.297 2.067 0.913 RESID 52 (E): -2.172 -0.114 0.289 0.961 0.865 -0.127 RESID 53 (K): 0.058 0.009 -0.693 0.918 1.087 -0.266 RESID 54 (D): -1.662 -0.206 -9.782 0.707 2.415 -0.574 RESID 55 (V): -1.716 -0.312 -0.267 0.601 1.105 0.162 RESID 56 (N): 1.369 -0.162 -0.438 1.637 0.798 0.168 RESID 57 (I): -2.379 -0.153 -0.235 1.234 2.174 -0.539 RESID 58 (G): 16.353 ----- -1.878 2.146 ----- -0.395 RESID 59 (E): -2.586 -0.018 -0.188 1.151 2.760 1.030 RESID 60 (V): 2.194 -0.552 -4.411 0.621 1.449 -0.052 RESID 61 (V): 3.390 0.355 -0.780 0.178 2.331 -0.499 RESID 62 (I): -3.512 0.447 0.224 -0.132 4.056 -0.103 RESID 63 (F): -18.472 0.427 -0.904 -1.210 1.065 0.109 RESID 64 (A): -16.337 0.009 -1.125 0.400 0.822 0.532 RESID 65 (V): -7.882 0.657 0.625 -0.744 3.831 0.287 RESID 66 (D): 2.391 0.274 0.452 -1.479 0.530 -0.806 RESID 67 (T): -1.013 -0.031 -1.263 -1.050 -0.367 -0.772 RESID 68 (K): 0.356 -0.209 0.468 1.885 0.971 -0.733 RESID 69 (V): 11.930 -1.223 0.274 3.850 -0.357 0.475 RESID 70 (R): -12.654 -0.084 -0.526 -0.378 0.675 0.905 RESID 71 (N): 2.631 0.134 1.057 0.325 -0.623 0.277 RESID 72 (K): 1.655 -0.467 -0.085 0.738 1.512 -0.144 RESID 73 (E): 3.300 0.192 -1.500 1.218 -0.561 2.186 RESID 74 (R): 0.193 -0.383 0.030 1.334 2.580 -0.752 RESID 75 (F): -4.258 -0.209 -0.861 -0.779 0.739 0.673 RESID 76 (D): 1.119 -0.144 0.164 1.328 0.016 -0.390 RESID 77 (G): -0.841 ----- -0.060 1.362 ----- 0.445 RESID 78 (K): -2.845 -0.158 -0.272 -1.913 -1.325 0.002 RESID 79 (V): 3.202 -0.287 -0.688 2.387 0.468 0.445 RESID 80 (V): -0.791 0.023 0.430 0.404 1.772 -0.515 RESID 81 (L): -17.992 -0.311 -0.738 0.609 0.476 -0.308 RESID 82 (E): -16.003 0.260 -0.152 0.607 0.739 0.006 RESID 83 (V): 1.339 0.150 -1.211 0.662 0.483 0.480 RESID 84 (P): ----- 0.084 0.245 0.479 1.210 ----- RESID 85 (V): -1.460 -0.430 -2.355 1.374 0.856 -0.949 RESID 86 (S): 12.218 -0.193 1.643 -0.867 0.993 -0.687 RESID 87 (A): 0.886 -0.092 1.396 1.677 -0.002 0.109 RESID 88 (P): ----- -0.216 -2.599 0.063 1.073 ----- RESID 89 (I): -1.933 -0.468 0.469 1.996 1.273 -1.035 RESID 90 (K): 0.800 -0.366 -0.309 2.853 0.621 -0.147 RESID 91 (D): -5.739 -0.295 -1.913 1.055 1.027 -0.769 RESID 92 (A): -12.505 -0.061 -9.653 1.321 2.140 0.853 RESID 93 (E): 1.107 -0.100 -0.714 1.821 1.620 -0.272 RESID 94 (K): -0.466 -0.194 -8.975 1.875 1.714 -0.158 RESID 95 (V): -1.227 -0.135 -1.530 0.882 1.547 -1.097 RESID 96 (I): -1.536 -0.152 -0.405 1.390 1.060 -0.013 RESID 97 (N): -1.195 -0.009 0.804 0.686 0.449 0.567 RESID 98 (A): 0.964 0.018 -9.624 0.820 0.680 -0.148 RESID 99 (A): 1.520 -0.064 -0.604 1.277 0.363 0.109 RESID 100 (L): -1.828 -0.211 -9.737 1.235 -0.201 0.663 RESID 101 (A): -2.456 -0.095 -9.157 0.536 0.240 -0.067 RESID 102 (L): 0.504 -0.132 -8.963 1.129 2.246 -0.217 RESID 103 (I): -3.382 0.043 0.043 0.647 0.192 -0.401 RESID 104 (D): 2.953 0.043 1.038 1.329 -0.902 -0.230 RESID 105 (E): 2.782 0.032 0.967 0.598 -0.706 -0.256 DATA CS_STAT_INFO N RMS: 6.830 ppm Count: 101 Average Difference: 1.701 +/- 6.648 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 111 Average Difference: 0.037 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 3.860 ppm Count: 104 Average Difference: 1.778 +/- 3.443 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 104 Average Difference: -0.934 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 97 Average Difference: -1.234 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 101 Average Difference: 0.034 +/- 0.558 ppm