For BMRB entry 19749: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.843 0.157 RESID 10 (H): CA 55.900 55.900 55.578 0.322 RESID 10 (H): CB 29.900 29.900 31.412 -1.512 RESID 11 (M): N 120.400 120.400 122.252 -1.852 RESID 11 (M): HA 4.000 4.000 4.407 -0.407 RESID 11 (M): C 177.500 177.500 175.719 1.781 RESID 11 (M): CA 54.100 54.100 56.903 -2.803 RESID 11 (M): CB 31.500 31.500 33.157 -1.657 RESID 11 (M): H 7.800 7.800 8.508 -0.708 RESID 12 (S): N 118.600 118.600 115.259 3.341 RESID 12 (S): HA 3.860 3.860 4.120 -0.261 RESID 12 (S): C 173.900 173.900 174.071 -0.171 RESID 12 (S): CA 61.200 61.200 58.506 2.694 RESID 12 (S): CB 62.500 62.500 62.976 -0.476 RESID 12 (S): H 8.520 8.520 8.192 0.328 RESID 13 (W): N 113.400 113.400 120.866 -7.466 RESID 13 (W): HA 4.890 4.890 4.651 0.239 RESID 13 (W): C 176.000 176.000 174.928 1.072 RESID 13 (W): CA 53.800 53.800 56.482 -2.682 RESID 13 (W): CB 30.100 30.100 29.300 0.800 RESID 13 (W): H 6.180 6.180 7.849 -1.669 RESID 14 (Y): N 123.200 123.200 123.768 -0.568 RESID 14 (Y): HA 5.570 5.570 5.363 0.207 RESID 14 (Y): C 174.700 174.700 174.769 -0.069 RESID 14 (Y): CA 56.000 56.000 56.451 -0.451 RESID 14 (Y): CB 37.900 37.900 39.189 -1.289 RESID 14 (Y): H 7.430 7.430 7.493 -0.063 RESID 15 (H): N 126.900 126.900 124.830 2.070 RESID 15 (H): HA 4.550 4.550 4.808 -0.258 RESID 15 (H): C 173.300 173.300 174.423 -1.123 RESID 15 (H): CA 53.100 53.100 54.096 -0.996 RESID 15 (H): CB 30.400 30.400 30.644 -0.244 RESID 15 (H): H 8.680 8.680 8.153 0.527 RESID 16 (R): N 122.500 122.500 122.084 0.416 RESID 16 (R): HA 3.950 3.950 4.340 -0.390 RESID 16 (R): C 176.100 176.100 176.133 -0.033 RESID 16 (R): CA 57.300 57.300 56.100 1.200 RESID 16 (R): CB 30.100 30.100 29.066 1.034 RESID 16 (R): H 7.740 7.740 8.533 -0.792 RESID 17 (D): N 119.100 119.100 117.534 1.566 RESID 17 (D): HA 4.520 4.520 4.639 -0.119 RESID 17 (D): C 174.900 174.900 175.191 -0.291 RESID 17 (D): CA 54.800 54.800 54.508 0.292 RESID 17 (D): CB 39.900 39.900 41.391 -1.491 RESID 17 (D): H 8.900 8.900 8.078 0.822 RESID 18 (L): N 121.000 121.000 121.516 -0.516 RESID 18 (L): HA 4.510 4.510 4.645 -0.135 RESID 18 (L): C 176.300 176.300 175.741 0.559 RESID 18 (L): CA 54.500 54.500 54.982 -0.482 RESID 18 (L): CB 44.800 44.800 43.762 1.038 RESID 18 (L): H 7.280 7.280 8.098 -0.818 RESID 19 (S): N 123.400 123.400 112.307 11.093 RESID 19 (S): HA 4.440 4.440 4.230 0.210 RESID 19 (S): C 173.900 173.900 174.945 -1.045 RESID 19 (S): CA 57.700 57.700 57.871 -0.171 RESID 19 (S): CB 65.200 65.200 63.313 1.887 RESID 19 (S): H 8.650 8.650 7.911 0.739 RESID 20 (R): N 121.700 121.700 125.846 -4.146 RESID 20 (R): HA 3.710 3.710 4.067 -0.357 RESID 20 (R): C 178.200 178.200 177.435 0.765 RESID 20 (R): CA 60.600 60.600 59.598 1.002 RESID 20 (R): CB 30.100 30.100 30.190 -0.090 RESID 20 (R): H 8.970 8.970 8.967 0.003 RESID 21 (A): N 119.900 119.900 121.806 -1.906 RESID 21 (A): HA 4.040 4.040 3.989 0.051 RESID 21 (A): C 180.600 180.600 179.171 1.429 RESID 21 (A): CA 55.200 55.200 55.088 0.112 RESID 21 (A): CB 18.300 18.300 18.003 0.297 RESID 21 (A): H 8.670 8.670 8.262 0.408 RESID 22 (A): N 121.000 121.000 119.749 1.251 RESID 22 (A): HA 4.130 4.130 4.224 -0.094 RESID 22 (A): C 180.900 180.900 179.493 1.407 RESID 22 (A): CA 54.700 54.700 53.906 0.794 RESID 22 (A): CB 19.000 19.000 18.235 0.765 RESID 22 (A): H 7.890 7.890 7.947 -0.057 RESID 23 (A): N 121.700 121.700 122.849 -1.149 RESID 23 (A): HA 3.880 3.880 3.916 -0.036 RESID 23 (A): C 178.700 178.700 178.971 -0.271 RESID 23 (A): CA 55.100 55.100 54.895 0.205 RESID 23 (A): CB 19.200 19.200 18.400 0.800 RESID 23 (A): H 8.570 8.570 8.086 0.484 RESID 24 (E): N 116.500 116.500 119.642 -3.142 RESID 24 (E): HA 3.760 3.760 4.035 -0.275 RESID 24 (E): C 178.900 178.900 178.811 0.089 RESID 24 (E): CA 60.500 60.500 59.260 1.240 RESID 24 (E): CB 28.500 28.500 29.714 -1.214 RESID 24 (E): H 8.200 8.200 8.364 -0.164 RESID 25 (E): N 120.000 120.000 119.839 0.161 RESID 25 (E): HA 4.060 4.060 4.121 -0.061 RESID 25 (E): C 178.400 178.400 178.769 -0.369 RESID 25 (E): CA 59.400 59.400 58.723 0.677 RESID 25 (E): CB 29.500 29.500 29.355 0.145 RESID 25 (E): H 7.690 7.690 7.681 0.009 RESID 26 (L): N 120.200 120.200 120.969 -0.769 RESID 26 (L): HA 3.910 3.910 4.040 -0.130 RESID 26 (L): C 180.200 180.200 178.753 1.447 RESID 26 (L): CA 58.200 58.200 58.138 0.062 RESID 26 (L): CB 42.400 42.400 41.432 0.968 RESID 26 (L): H 7.840 7.840 7.786 0.054 RESID 27 (L): N 117.800 117.800 117.906 -0.106 RESID 27 (L): HA 3.980 3.980 4.047 -0.067 RESID 27 (L): C 177.800 177.800 179.434 -1.634 RESID 27 (L): CA 57.600 57.600 57.640 -0.040 RESID 27 (L): CB 41.900 41.900 41.374 0.526 RESID 27 (L): H 7.960 7.960 7.638 0.322 RESID 28 (A): N 120.600 120.600 120.919 -0.319 RESID 28 (A): HA 3.900 3.900 4.071 -0.171 RESID 28 (A): C 180.900 180.900 179.668 1.232 RESID 28 (A): CA 55.200 55.200 54.644 0.556 RESID 28 (A): CB 17.900 17.900 18.574 -0.674 RESID 28 (A): H 8.160 8.160 7.940 0.220 RESID 29 (R): N 116.200 116.200 118.139 -1.939 RESID 29 (R): HA 3.960 3.960 4.179 -0.219 RESID 29 (R): C 178.000 178.000 178.466 -0.466 RESID 29 (R): CA 58.600 58.600 58.239 0.361 RESID 29 (R): CB 30.300 30.300 30.513 -0.213 RESID 29 (R): H 7.760 7.760 8.176 -0.416 RESID 30 (A): N 123.200 123.200 120.707 2.493 RESID 30 (A): HA 4.200 4.200 4.240 -0.040 RESID 30 (A): C 182.000 182.000 177.957 4.043 RESID 30 (A): CA 54.900 54.900 52.836 2.064 RESID 30 (A): CB 18.700 18.700 19.484 -0.784 RESID 30 (A): H 7.580 7.580 7.623 -0.043 RESID 31 (G): N 102.400 102.400 107.336 -4.936 RESID 31 (G): C 174.800 174.800 173.390 1.410 RESID 31 (G): CA 48.100 48.100 45.087 3.013 RESID 31 (G): H 7.690 7.690 7.742 -0.052 RESID 32 (R): N 121.100 121.100 124.306 -3.206 RESID 32 (R): HA 4.460 4.460 4.343 0.117 RESID 32 (R): C 176.500 176.500 174.087 2.413 RESID 32 (R): CA 55.400 55.400 54.957 0.443 RESID 32 (R): CB 32.600 32.600 32.532 0.068 RESID 32 (R): H 7.040 7.040 8.190 -1.150 RESID 33 (D): N 126.100 126.100 126.137 -0.037 RESID 33 (D): HA 4.770 4.770 4.497 0.273 RESID 33 (D): C 176.800 176.800 177.568 -0.768 RESID 33 (D): CA 56.000 56.000 56.348 -0.348 RESID 33 (D): CB 41.000 41.000 41.205 -0.204 RESID 33 (D): H 9.110 9.110 8.654 0.456 RESID 34 (G): N 109.400 109.400 110.872 -1.472 RESID 34 (G): C 175.800 175.800 174.852 0.948 RESID 34 (G): CA 46.000 46.000 45.128 0.872 RESID 34 (G): H 9.440 9.440 8.622 0.818 RESID 35 (S): N 120.400 120.400 118.057 2.343 RESID 35 (S): HA 5.990 5.990 5.352 0.638 RESID 35 (S): C 173.400 173.400 174.171 -0.771 RESID 35 (S): CA 59.800 59.800 59.264 0.536 RESID 35 (S): CB 63.700 63.700 63.699 0.001 RESID 35 (S): H 8.050 8.050 7.639 0.411 RESID 36 (F): N 122.000 122.000 119.763 2.237 RESID 36 (F): HA 6.040 6.040 5.996 0.044 RESID 36 (F): C 170.900 170.900 173.611 -2.711 RESID 36 (F): CA 56.300 56.300 55.532 0.768 RESID 36 (F): CB 44.400 44.400 43.124 1.276 RESID 36 (F): H 8.730 8.730 7.500 1.230 RESID 37 (L): N 112.500 112.500 115.696 -3.196 RESID 37 (L): HA 5.050 5.050 5.207 -0.157 RESID 37 (L): C 175.100 175.100 174.855 0.245 RESID 37 (L): CA 54.500 54.500 54.543 -0.043 RESID 37 (L): CB 45.200 45.200 45.281 -0.081 RESID 37 (L): H 9.000 9.000 8.807 0.193 RESID 38 (V): N 120.200 120.200 121.726 -1.526 RESID 38 (V): HA 5.480 5.480 5.189 0.291 RESID 38 (V): C 173.600 173.600 175.267 -1.667 RESID 38 (V): CA 61.200 61.200 61.733 -0.533 RESID 38 (V): CB 35.200 35.200 32.962 2.238 RESID 38 (V): H 9.830 9.830 8.858 0.972 RESID 39 (R): N 124.000 124.000 126.636 -2.636 RESID 39 (R): HA 5.520 5.520 5.740 -0.220 RESID 39 (R): C 174.700 174.700 175.632 -0.932 RESID 39 (R): CA 52.800 52.800 52.721 0.079 RESID 39 (R): CB 34.200 34.200 33.726 0.474 RESID 39 (R): H 9.240 9.240 9.153 0.087 RESID 40 (D): N 122.800 122.800 120.075 2.725 RESID 40 (D): HA 4.950 4.950 4.540 0.410 RESID 40 (D): C 176.500 176.500 175.756 0.744 RESID 40 (D): CA 55.900 55.900 55.059 0.841 RESID 40 (D): CB 40.900 40.900 40.780 0.120 RESID 40 (D): H 9.060 9.060 8.156 0.904 RESID 41 (S): N 113.600 113.600 118.458 -4.858 RESID 41 (S): HA 4.200 4.200 4.479 -0.279 RESID 41 (S): C 175.700 175.700 175.070 0.630 RESID 41 (S): CA 58.400 58.400 58.123 0.277 RESID 41 (S): CB 63.900 63.900 64.015 -0.115 RESID 41 (S): H 7.870 7.870 8.181 -0.311 RESID 42 (E): N 127.200 127.200 126.052 1.148 RESID 42 (E): HA 4.390 4.390 4.267 0.123 RESID 42 (E): C 176.500 176.500 176.845 -0.345 RESID 42 (E): CA 57.700 57.700 56.496 1.204 RESID 42 (E): CB 29.500 29.500 28.367 1.133 RESID 42 (E): H 9.600 9.600 8.763 0.837 RESID 43 (S): N 113.400 113.400 121.173 -7.773 RESID 43 (S): HA 4.590 4.590 3.917 0.673 RESID 43 (S): C 174.000 174.000 174.875 -0.875 RESID 43 (S): CA 59.400 59.400 61.641 -2.241 RESID 43 (S): CB 65.100 65.100 61.933 3.167 RESID 43 (S): H 8.110 8.110 8.714 -0.604 RESID 44 (V): N 123.200 123.200 119.649 3.551 RESID 44 (V): HA 4.140 4.140 3.578 0.562 RESID 44 (V): C 174.800 174.800 175.971 -1.171 RESID 44 (V): CA 61.700 61.700 64.969 -3.269 RESID 44 (V): CB 33.700 33.700 30.878 2.822 RESID 44 (V): H 7.620 7.620 8.163 -0.543 RESID 45 (A): N 130.900 130.900 122.609 8.291 RESID 45 (A): HA 4.150 4.150 4.521 -0.370 RESID 45 (A): C 178.700 178.700 176.872 1.828 RESID 45 (A): CA 53.700 53.700 51.926 1.774 RESID 45 (A): CB 18.100 18.100 19.683 -1.583 RESID 45 (A): H 8.480 8.480 8.023 0.457 RESID 46 (G): N 111.400 111.400 107.803 3.597 RESID 46 (G): C 171.700 171.700 173.838 -2.138 RESID 46 (G): CA 45.400 45.400 45.273 0.127 RESID 46 (G): H 8.600 8.600 8.061 0.539 RESID 47 (A): N 117.600 117.600 120.960 -3.360 RESID 47 (A): HA 4.880 4.880 4.635 0.245 RESID 47 (A): C 177.200 177.200 175.388 1.812 RESID 47 (A): CA 49.800 49.800 50.609 -0.810 RESID 47 (A): CB 21.700 21.700 21.980 -0.279 RESID 47 (A): H 7.340 7.340 7.243 0.097 RESID 48 (F): N 117.100 117.100 116.730 0.370 RESID 48 (F): HA 5.370 5.370 5.043 0.327 RESID 48 (F): C 174.100 174.100 174.117 -0.017 RESID 48 (F): CA 56.500 56.500 56.721 -0.222 RESID 48 (F): CB 43.900 43.900 43.242 0.658 RESID 48 (F): H 9.160 9.160 8.429 0.731 RESID 49 (A): N 125.600 125.600 121.112 4.488 RESID 49 (A): HA 5.190 5.190 5.197 -0.007 RESID 49 (A): C 174.900 174.900 175.201 -0.301 RESID 49 (A): CA 51.200 51.200 50.126 1.074 RESID 49 (A): CB 20.400 20.400 22.574 -2.174 RESID 49 (A): H 9.630 9.630 9.041 0.589 RESID 50 (L): N 127.100 127.100 123.159 3.941 RESID 50 (L): HA 5.070 5.070 5.421 -0.351 RESID 50 (L): C 174.500 174.500 175.360 -0.860 RESID 50 (L): CA 54.000 54.000 54.042 -0.042 RESID 50 (L): CB 43.900 43.900 45.787 -1.887 RESID 50 (L): H 9.350 9.350 8.491 0.859 RESID 51 (C): N 127.300 127.300 128.834 -1.534 RESID 51 (C): HA 5.410 5.410 5.126 0.284 RESID 51 (C): C 173.000 173.000 172.995 0.005 RESID 51 (C): CA 57.200 57.200 56.642 0.558 RESID 51 (C): CB 30.400 30.400 28.083 2.317 RESID 51 (C): H 9.300 9.300 9.197 0.103 RESID 52 (V): N 123.100 123.100 130.063 -6.963 RESID 52 (V): HA 5.160 5.160 5.367 -0.207 RESID 52 (V): C 173.800 173.800 174.229 -0.429 RESID 52 (V): CA 59.900 59.900 61.298 -1.398 RESID 52 (V): CB 36.300 36.300 34.972 1.328 RESID 52 (V): H 9.460 9.460 9.092 0.368 RESID 53 (L): N 130.700 130.700 128.982 1.718 RESID 53 (L): HA 4.980 4.980 5.257 -0.277 RESID 53 (L): C 175.200 175.200 174.579 0.621 RESID 53 (L): CA 54.000 54.000 53.331 0.669 RESID 53 (L): CB 45.300 45.300 45.009 0.291 RESID 53 (L): H 9.320 9.320 8.801 0.519 RESID 54 (Y): N 125.700 125.700 125.908 -0.208 RESID 54 (Y): HA 4.910 4.910 4.892 0.018 RESID 54 (Y): C 175.400 175.400 174.106 1.294 RESID 54 (Y): CA 58.700 58.700 57.635 1.065 RESID 54 (Y): CB 41.700 41.700 40.833 0.868 RESID 54 (Y): H 9.260 9.260 8.897 0.363 RESID 55 (Q): N 129.900 129.900 127.520 2.380 RESID 55 (Q): HA 3.700 3.700 3.825 -0.125 RESID 55 (Q): C 175.900 175.900 175.222 0.678 RESID 55 (Q): CA 56.700 56.700 56.727 -0.027 RESID 55 (Q): CB 25.600 25.600 26.184 -0.584 RESID 55 (Q): H 9.750 9.750 8.792 0.958 RESID 56 (K): N 107.600 107.600 117.788 -10.188 RESID 56 (K): HA 3.440 3.440 3.942 -0.501 RESID 56 (K): C 174.800 174.800 174.783 0.017 RESID 56 (K): CA 58.400 58.400 57.258 1.142 RESID 56 (K): CB 29.800 29.800 31.761 -1.961 RESID 56 (K): H 8.920 8.920 8.654 0.266 RESID 57 (H): N 118.200 118.200 116.968 1.232 RESID 57 (H): HA 4.900 4.900 4.778 0.122 RESID 57 (H): C 173.400 173.400 173.321 0.079 RESID 57 (H): CA 54.300 54.300 54.991 -0.691 RESID 57 (H): CB 31.900 31.900 31.493 0.407 RESID 57 (H): H 7.980 7.980 7.501 0.479 RESID 58 (V): N 124.500 124.500 129.031 -4.531 RESID 58 (V): HA 4.340 4.340 4.654 -0.314 RESID 58 (V): C 175.700 175.700 175.196 0.504 RESID 58 (V): CA 63.100 63.100 61.550 1.550 RESID 58 (V): CB 32.000 32.000 31.554 0.446 RESID 58 (V): H 8.800 8.800 8.453 0.347 RESID 59 (H): N 132.200 132.200 128.970 3.230 RESID 59 (H): HA 4.520 4.520 4.604 -0.084 RESID 59 (H): C 174.100 174.100 174.093 0.007 RESID 59 (H): CA 55.700 55.700 54.892 0.808 RESID 59 (H): CB 32.200 32.200 32.440 -0.240 RESID 59 (H): H 9.830 9.830 8.953 0.877 RESID 60 (T): N 119.300 119.300 123.282 -3.982 RESID 60 (T): HA 5.280 5.280 4.910 0.370 RESID 60 (T): C 173.700 173.700 173.251 0.449 RESID 60 (T): CA 62.100 62.100 61.542 0.558 RESID 60 (T): CB 70.300 70.300 69.853 0.447 RESID 60 (T): H 8.420 8.420 8.042 0.378 RESID 61 (Y): N 127.000 127.000 124.893 2.107 RESID 61 (Y): HA 4.800 4.800 4.836 -0.036 RESID 61 (Y): C 175.000 175.000 175.764 -0.764 RESID 61 (Y): CA 56.500 56.500 57.264 -0.764 RESID 61 (Y): CB 40.900 40.900 41.047 -0.147 RESID 61 (Y): H 9.810 9.810 9.019 0.791 RESID 62 (R): N 124.200 124.200 119.543 4.657 RESID 62 (R): HA 4.710 4.710 5.288 -0.578 RESID 62 (R): C 175.000 175.000 175.492 -0.492 RESID 62 (R): CA 56.900 56.900 55.379 1.521 RESID 62 (R): CB 31.500 31.500 33.350 -1.850 RESID 62 (R): H 9.240 9.240 8.703 0.537 RESID 63 (I): N 124.100 124.100 120.761 3.339 RESID 63 (I): HA 4.760 4.760 4.780 -0.020 RESID 63 (I): C 174.900 174.900 174.391 0.509 RESID 63 (I): CA 60.500 60.500 61.127 -0.627 RESID 63 (I): CB 39.600 39.600 40.267 -0.668 RESID 63 (I): H 8.810 8.810 8.206 0.604 RESID 64 (L): N 126.200 126.200 128.422 -2.222 RESID 64 (L): HA 5.200 5.200 5.050 0.150 RESID 64 (L): CA 51.600 51.600 52.383 -0.783 RESID 64 (L): CB 44.200 44.200 43.244 0.956 RESID 64 (L): H 8.660 8.660 8.557 0.103 RESID 65 (P): HA 5.230 5.230 4.487 0.743 RESID 65 (P): C 177.000 177.000 177.758 -0.758 RESID 65 (P): CA 62.500 62.500 65.230 -2.730 RESID 65 (P): CB 32.300 32.300 32.164 0.136 RESID 66 (D): N 124.500 124.500 115.997 8.503 RESID 66 (D): HA 4.900 4.900 4.534 0.366 RESID 66 (D): C 177.200 177.200 175.685 1.515 RESID 66 (D): CA 52.600 52.600 54.721 -2.121 RESID 66 (D): CB 43.000 43.000 39.706 3.294 RESID 66 (D): H 8.650 8.650 8.700 -0.050 RESID 67 (G): N 108.300 108.300 108.555 -0.255 RESID 67 (G): C 174.700 174.700 174.073 0.627 RESID 67 (G): CA 45.900 45.900 46.056 -0.156 RESID 67 (G): H 8.420 8.420 8.654 -0.234 RESID 68 (E): N 120.300 120.300 119.916 0.384 RESID 68 (E): HA 4.340 4.340 4.515 -0.175 RESID 68 (E): C 176.100 176.100 175.624 0.476 RESID 68 (E): CA 56.800 56.800 56.764 0.036 RESID 68 (E): CB 30.300 30.300 31.372 -1.071 RESID 68 (E): H 8.580 8.580 8.240 0.340 RESID 69 (D): N 115.000 115.000 117.826 -2.826 RESID 69 (D): HA 4.520 4.520 4.599 -0.079 RESID 69 (D): C 175.500 175.500 174.525 0.975 RESID 69 (D): CA 55.900 55.900 54.509 1.391 RESID 69 (D): CB 40.600 40.600 41.602 -1.002 RESID 69 (D): H 8.360 8.360 8.552 -0.192 RESID 70 (F): N 117.200 117.200 117.964 -0.764 RESID 70 (F): HA 4.990 4.990 4.828 0.162 RESID 70 (F): C 175.700 175.700 175.549 0.151 RESID 70 (F): CA 57.600 57.600 56.533 1.067 RESID 70 (F): CB 41.700 41.700 40.463 1.237 RESID 70 (F): H 8.120 8.120 7.866 0.254 RESID 71 (L): N 120.900 120.900 125.699 -4.799 RESID 71 (L): HA 4.950 4.950 4.803 0.147 RESID 71 (L): C 175.900 175.900 176.223 -0.323 RESID 71 (L): CA 53.900 53.900 54.445 -0.545 RESID 71 (L): CB 45.700 45.700 41.724 3.976 RESID 71 (L): H 9.330 9.330 8.922 0.408 RESID 72 (A): N 121.500 121.500 128.265 -6.765 RESID 72 (A): HA 5.210 5.210 5.269 -0.059 RESID 72 (A): C 176.900 176.900 176.001 0.899 RESID 72 (A): CA 51.500 51.500 49.947 1.553 RESID 72 (A): CB 23.000 23.000 21.855 1.145 RESID 72 (A): H 8.670 8.670 9.086 -0.416 RESID 73 (V): N 122.700 122.700 122.419 0.281 RESID 73 (V): HA 4.580 4.580 4.503 0.077 RESID 73 (V): C 175.100 175.100 175.864 -0.764 RESID 73 (V): CA 61.800 61.800 61.194 0.606 RESID 73 (V): CB 33.800 33.800 33.356 0.444 RESID 73 (V): H 9.310 9.310 8.229 1.081 RESID 74 (Q): N 128.600 128.600 127.335 1.265 RESID 74 (Q): HA 4.710 4.710 4.619 0.091 RESID 74 (Q): C 175.900 175.900 176.314 -0.414 RESID 74 (Q): CA 55.100 55.100 55.010 0.090 RESID 74 (Q): CB 29.700 29.700 27.213 2.487 RESID 74 (Q): H 9.090 9.090 8.928 0.162 RESID 75 (T): N 117.700 117.700 115.149 2.551 RESID 75 (T): HA 4.490 4.490 4.344 0.146 RESID 75 (T): C 174.700 174.700 174.551 0.149 RESID 75 (T): CA 62.200 62.200 62.980 -0.780 RESID 75 (T): CB 69.800 69.800 69.491 0.309 RESID 75 (T): H 8.510 8.510 8.202 0.308 RESID 76 (S): N 115.300 115.300 113.736 1.564 RESID 76 (S): HA 4.540 4.540 4.662 -0.122 RESID 76 (S): C 174.200 174.200 173.529 0.671 RESID 76 (S): CA 58.600 58.600 57.506 1.094 RESID 76 (S): CB 64.200 64.200 65.905 -1.705 RESID 76 (S): H 8.250 8.250 7.831 0.419 RESID 77 (Q): N 120.500 120.500 120.366 0.134 RESID 77 (Q): HA 4.220 4.220 4.407 -0.187 RESID 77 (Q): C 176.900 176.900 177.961 -1.061 RESID 77 (Q): CA 57.300 57.300 57.281 0.019 RESID 77 (Q): CB 28.900 28.900 28.832 0.068 RESID 77 (Q): H 8.510 8.510 8.497 0.013 RESID 78 (G): N 110.300 110.300 107.917 2.383 RESID 78 (G): C 173.800 173.800 174.337 -0.537 RESID 78 (G): CA 45.500 45.500 45.854 -0.354 RESID 78 (G): H 8.610 8.610 8.270 0.340 RESID 79 (V): N 119.500 119.500 122.259 -2.759 RESID 79 (V): HA 4.550 4.550 4.026 0.524 RESID 79 (V): CA 59.500 59.500 60.410 -0.910 RESID 79 (V): CB 32.800 32.800 32.003 0.797 RESID 79 (V): H 7.400 7.400 7.600 -0.200 RESID 80 (P): HA 4.420 4.420 4.312 0.108 RESID 80 (P): C 176.900 176.900 175.971 0.929 RESID 80 (P): CA 63.300 63.300 62.981 0.319 RESID 80 (P): CB 32.300 32.300 31.700 0.600 RESID 81 (V): N 121.600 121.600 123.016 -1.416 RESID 81 (V): HA 4.040 4.040 3.967 0.073 RESID 81 (V): C 175.800 175.800 176.390 -0.590 RESID 81 (V): CA 63.000 63.000 62.076 0.924 RESID 81 (V): CB 32.800 32.800 32.388 0.412 RESID 81 (V): H 8.390 8.390 8.256 0.134 RESID 82 (R): N 125.400 125.400 126.998 -1.598 RESID 82 (R): HA 4.450 4.450 4.484 -0.034 RESID 82 (R): C 173.900 173.900 174.320 -0.420 RESID 82 (R): CA 55.000 55.000 54.101 0.899 RESID 82 (R): CB 32.300 32.300 31.587 0.713 RESID 82 (R): H 8.170 8.170 8.614 -0.444 RESID 83 (R): N 121.200 121.200 122.583 -1.383 RESID 83 (R): HA 5.330 5.330 4.481 0.849 RESID 83 (R): C 175.600 175.600 174.930 0.670 RESID 83 (R): CA 54.500 54.500 55.142 -0.642 RESID 83 (R): CB 33.500 33.500 31.198 2.302 RESID 83 (R): H 8.060 8.060 8.250 -0.190 RESID 84 (F): N 118.600 118.600 121.986 -3.386 RESID 84 (F): HA 4.950 4.950 4.767 0.183 RESID 84 (F): C 175.200 175.200 175.999 -0.799 RESID 84 (F): CA 57.100 57.100 56.357 0.743 RESID 84 (F): CB 44.500 44.500 41.474 3.026 RESID 84 (F): H 9.320 9.320 8.612 0.708 RESID 85 (Q): N 120.800 120.800 120.634 0.166 RESID 85 (Q): HA 4.050 4.050 4.472 -0.422 RESID 85 (Q): C 176.000 176.000 176.151 -0.151 RESID 85 (Q): CA 58.400 58.400 56.116 2.284 RESID 85 (Q): CB 30.300 30.300 29.873 0.427 RESID 85 (Q): H 9.660 9.660 9.003 0.657 RESID 86 (T): N 103.000 103.000 108.787 -5.787 RESID 86 (T): HA 4.810 4.810 4.601 0.209 RESID 86 (T): C 174.500 174.500 174.826 -0.326 RESID 86 (T): CA 58.700 58.700 59.713 -1.013 RESID 86 (T): CB 73.400 73.400 71.822 1.578 RESID 86 (T): H 7.260 7.260 7.730 -0.470 RESID 87 (L): N 122.200 122.200 122.443 -0.243 RESID 87 (L): HA 3.830 3.830 3.965 -0.135 RESID 87 (L): C 178.600 178.600 178.731 -0.131 RESID 87 (L): CA 57.100 57.100 57.013 0.087 RESID 87 (L): CB 42.400 42.400 41.123 1.278 RESID 87 (L): H 9.150 9.150 8.709 0.441 RESID 88 (G): N 105.200 105.200 107.047 -1.847 RESID 88 (G): C 176.900 176.900 176.050 0.850 RESID 88 (G): CA 47.400 47.400 46.961 0.439 RESID 88 (G): H 8.870 8.870 8.535 0.335 RESID 89 (E): N 122.000 122.000 121.946 0.054 RESID 89 (E): HA 3.930 3.930 3.923 0.007 RESID 89 (E): C 177.600 177.600 178.353 -0.753 RESID 89 (E): CA 58.900 58.900 58.595 0.305 RESID 89 (E): CB 31.000 31.000 29.374 1.626 RESID 89 (E): H 7.670 7.670 7.520 0.150 RESID 90 (L): N 122.300 122.300 120.745 1.555 RESID 90 (L): HA 2.430 2.430 2.344 0.086 RESID 90 (L): C 177.200 177.200 177.913 -0.713 RESID 90 (L): CA 58.700 58.700 57.385 1.315 RESID 90 (L): CB 42.100 42.100 41.568 0.532 RESID 90 (L): H 6.880 6.880 6.738 0.142 RESID 91 (I): N 118.800 118.800 117.089 1.711 RESID 91 (I): HA 3.110 3.110 3.287 -0.177 RESID 91 (I): C 177.700 177.700 178.405 -0.705 RESID 91 (I): CA 61.400 61.400 63.175 -1.774 RESID 91 (I): CB 35.400 35.400 35.974 -0.574 RESID 91 (I): H 7.880 7.880 7.602 0.278 RESID 92 (G): N 103.900 103.900 107.837 -3.937 RESID 92 (G): C 176.400 176.400 175.655 0.745 RESID 92 (G): CA 46.800 46.800 46.660 0.140 RESID 92 (G): H 7.570 7.570 7.674 -0.104 RESID 93 (L): N 123.200 123.200 121.904 1.296 RESID 93 (L): HA 4.080 4.080 3.997 0.083 RESID 93 (L): C 179.100 179.100 178.753 0.347 RESID 93 (L): CA 57.400 57.400 57.187 0.213 RESID 93 (L): CB 40.800 40.800 42.117 -1.317 RESID 93 (L): H 7.360 7.360 7.658 -0.298 RESID 94 (Y): N 114.000 114.000 117.124 -3.124 RESID 94 (Y): HA 4.230 4.230 4.505 -0.275 RESID 94 (Y): C 175.600 175.600 177.804 -2.204 RESID 94 (Y): CA 60.200 60.200 59.151 1.049 RESID 94 (Y): CB 36.600 36.600 36.741 -0.141 RESID 94 (Y): H 7.380 7.380 7.941 -0.561 RESID 95 (A): N 123.100 123.100 120.757 2.343 RESID 95 (A): HA 4.360 4.360 4.219 0.141 RESID 95 (A): C 177.300 177.300 177.359 -0.059 RESID 95 (A): CA 53.900 53.900 53.403 0.497 RESID 95 (A): CB 19.000 19.000 18.838 0.162 RESID 95 (A): H 7.330 7.330 7.304 0.026 RESID 96 (Q): N 116.500 116.500 118.644 -2.144 RESID 96 (Q): HA 4.540 4.540 4.578 -0.038 RESID 96 (Q): CA 53.000 53.000 52.770 0.230 RESID 96 (Q): CB 28.600 28.600 29.268 -0.668 RESID 96 (Q): H 7.620 7.620 7.368 0.252 RESID 97 (P): HA 4.240 4.240 4.312 -0.072 RESID 97 (P): C 176.800 176.800 175.990 0.810 RESID 97 (P): CA 62.800 62.800 64.193 -1.393 RESID 97 (P): CB 32.800 32.800 31.934 0.866 RESID 98 (N): N 114.900 114.900 121.364 -6.464 RESID 98 (N): HA 4.480 4.480 4.603 -0.123 RESID 98 (N): C 175.100 175.100 174.614 0.486 RESID 98 (N): CA 54.300 54.300 52.795 1.505 RESID 98 (N): CB 36.900 36.900 39.285 -2.385 RESID 98 (N): H 8.960 8.960 8.665 0.295 RESID 99 (Q): N 115.400 115.400 120.878 -5.478 RESID 99 (Q): HA 4.500 4.500 4.247 0.253 RESID 99 (Q): C 176.100 176.100 174.431 1.669 RESID 99 (Q): CA 54.300 54.300 55.812 -1.512 RESID 99 (Q): CB 29.600 29.600 28.347 1.253 RESID 99 (Q): H 8.610 8.610 8.138 0.472 RESID 100 (G): N 107.400 107.400 109.389 -1.989 RESID 100 (G): C 174.600 174.600 173.744 0.856 RESID 100 (G): CA 45.400 45.400 44.891 0.509 RESID 100 (G): H 8.460 8.460 8.492 -0.032 RESID 101 (L): N 118.400 118.400 124.188 -5.788 RESID 101 (L): HA 4.380 4.380 4.421 -0.041 RESID 101 (L): C 178.000 178.000 178.932 -0.932 RESID 101 (L): CA 52.900 52.900 55.145 -2.245 RESID 101 (L): CB 42.400 42.400 42.100 0.300 RESID 101 (L): H 8.020 8.020 8.131 -0.111 RESID 102 (V): N 114.700 114.700 120.657 -5.957 RESID 102 (V): HA 3.590 3.590 3.824 -0.234 RESID 102 (V): C 173.600 173.600 175.965 -2.365 RESID 102 (V): CA 63.600 63.600 64.903 -1.303 RESID 102 (V): CB 31.100 31.100 32.203 -1.103 RESID 102 (V): H 7.260 7.260 8.415 -1.155 RESID 103 (C): N 112.400 112.400 112.014 0.386 RESID 103 (C): HA 4.240 4.240 4.211 0.029 RESID 103 (C): C 170.600 170.600 173.872 -3.272 RESID 103 (C): CA 56.100 56.100 57.306 -1.206 RESID 103 (C): CB 29.600 29.600 28.356 1.244 RESID 103 (C): H 6.920 6.920 7.612 -0.692 RESID 104 (A): N 119.600 119.600 122.685 -3.085 RESID 104 (A): HA 4.210 4.210 4.021 0.189 RESID 104 (A): C 176.300 176.300 176.041 0.259 RESID 104 (A): CA 51.600 51.600 52.610 -1.010 RESID 104 (A): CB 19.400 19.400 18.606 0.794 RESID 104 (A): H 7.840 7.840 7.526 0.314 RESID 105 (L): N 117.100 117.100 120.582 -3.482 RESID 105 (L): HA 3.780 3.780 4.335 -0.555 RESID 105 (L): C 175.400 175.400 177.468 -2.068 RESID 105 (L): CA 53.600 53.600 54.098 -0.498 RESID 105 (L): CB 37.400 37.400 40.046 -2.646 RESID 105 (L): H 7.610 7.610 8.189 -0.579 RESID 106 (L): N 124.700 124.700 128.512 -3.812 RESID 106 (L): HA 4.600 4.600 4.446 0.154 RESID 106 (L): C 177.600 177.600 176.449 1.151 RESID 106 (L): CA 56.300 56.300 56.498 -0.198 RESID 106 (L): CB 46.000 46.000 43.661 2.339 RESID 106 (L): H 8.160 8.160 8.744 -0.584 RESID 107 (L): N 121.400 121.400 111.179 10.221 RESID 107 (L): HA 5.110 5.110 4.954 0.156 RESID 107 (L): CA 51.700 51.700 52.831 -1.131 RESID 107 (L): CB 44.600 44.600 42.946 1.655 RESID 107 (L): H 7.930 7.930 8.076 -0.146 RESID 108 (P): HA 3.430 3.430 3.705 -0.275 RESID 108 (P): C 176.500 176.500 176.802 -0.302 RESID 108 (P): CA 62.400 62.400 64.690 -2.290 RESID 108 (P): CB 32.800 32.800 31.890 0.910 N HA C CA CB H RESID 11 (M): -1.852 -0.407 1.781 -2.803 -1.657 -0.708 RESID 12 (S): 3.341 -0.261 -0.171 2.694 -0.476 0.328 RESID 13 (W): -7.466 0.239 1.072 -2.682 0.800 -1.669 RESID 14 (Y): -0.568 0.207 -0.069 -0.451 -1.289 -0.063 RESID 15 (H): 2.070 -0.258 -1.123 -0.996 -0.244 0.527 RESID 16 (R): 0.416 -0.390 -0.033 1.200 1.034 -0.792 RESID 17 (D): 1.566 -0.119 -0.291 0.292 -1.491 0.822 RESID 18 (L): -0.516 -0.135 0.559 -0.482 1.038 -0.818 RESID 19 (S): 11.093 0.210 -1.045 -0.171 1.887 0.739 RESID 20 (R): -4.146 -0.357 0.765 1.002 -0.090 0.003 RESID 21 (A): -1.906 0.051 1.429 0.112 0.297 0.408 RESID 22 (A): 1.251 -0.094 1.407 0.794 0.765 -0.057 RESID 23 (A): -1.149 -0.036 -0.271 0.205 0.800 0.484 RESID 24 (E): -3.142 -0.275 0.089 1.240 -1.214 -0.164 RESID 25 (E): 0.161 -0.061 -0.369 0.677 0.145 0.009 RESID 26 (L): -0.769 -0.130 1.447 0.062 0.968 0.054 RESID 27 (L): -0.106 -0.067 -1.634 -0.040 0.526 0.322 RESID 28 (A): -0.319 -0.171 1.232 0.556 -0.674 0.220 RESID 29 (R): -1.939 -0.219 -0.466 0.361 -0.213 -0.416 RESID 30 (A): 2.493 -0.040 4.043 2.064 -0.784 -0.043 RESID 31 (G): -4.936 ----- 1.410 3.013 ----- -0.052 RESID 32 (R): -3.206 0.117 2.413 0.443 0.068 -1.150 RESID 33 (D): -0.037 0.273 -0.768 -0.348 -0.204 0.456 RESID 34 (G): -1.472 ----- 0.948 0.872 ----- 0.818 RESID 35 (S): 2.343 0.638 -0.771 0.536 0.001 0.411 RESID 36 (F): 2.237 0.044 -2.711 0.768 1.276 1.230 RESID 37 (L): -3.196 -0.157 0.245 -0.043 -0.081 0.193 RESID 38 (V): -1.526 0.291 -1.667 -0.533 2.238 0.972 RESID 39 (R): -2.636 -0.220 -0.932 0.079 0.474 0.087 RESID 40 (D): 2.725 0.410 0.744 0.841 0.120 0.904 RESID 41 (S): -4.858 -0.279 0.630 0.277 -0.115 -0.311 RESID 42 (E): 1.148 0.123 -0.345 1.204 1.133 0.837 RESID 43 (S): -7.773 0.673 -0.875 -2.241 3.167 -0.604 RESID 44 (V): 3.551 0.562 -1.171 -3.269 2.822 -0.543 RESID 45 (A): 8.291 -0.370 1.828 1.774 -1.583 0.457 RESID 46 (G): 3.597 ----- -2.138 0.127 ----- 0.539 RESID 47 (A): -3.360 0.245 1.812 -0.810 -0.279 0.097 RESID 48 (F): 0.370 0.327 -0.017 -0.222 0.658 0.731 RESID 49 (A): 4.488 -0.007 -0.301 1.074 -2.174 0.589 RESID 50 (L): 3.941 -0.351 -0.860 -0.042 -1.887 0.859 RESID 51 (C): -1.534 0.284 0.005 0.558 2.317 0.103 RESID 52 (V): -6.963 -0.207 -0.429 -1.398 1.328 0.368 RESID 53 (L): 1.718 -0.277 0.621 0.669 0.291 0.519 RESID 54 (Y): -0.208 0.018 1.294 1.065 0.868 0.363 RESID 55 (Q): 2.380 -0.125 0.678 -0.027 -0.584 0.958 RESID 56 (K): -10.188 -0.501 0.017 1.142 -1.961 0.266 RESID 57 (H): 1.232 0.122 0.079 -0.691 0.407 0.479 RESID 58 (V): -4.531 -0.314 0.504 1.550 0.446 0.347 RESID 59 (H): 3.230 -0.084 0.007 0.808 -0.240 0.877 RESID 60 (T): -3.982 0.370 0.449 0.558 0.447 0.378 RESID 61 (Y): 2.107 -0.036 -0.764 -0.764 -0.147 0.791 RESID 62 (R): 4.657 -0.578 -0.492 1.521 -1.850 0.537 RESID 63 (I): 3.339 -0.020 0.509 -0.627 -0.668 0.604 RESID 64 (L): -2.222 0.150 ----- -0.783 0.956 0.103 RESID 65 (P): ----- 0.743 -0.758 -2.730 0.136 ----- RESID 66 (D): 8.503 0.366 1.515 -2.121 3.294 -0.050 RESID 67 (G): -0.255 ----- 0.627 -0.156 ----- -0.234 RESID 68 (E): 0.384 -0.175 0.476 0.036 -1.071 0.340 RESID 69 (D): -2.826 -0.079 0.975 1.391 -1.002 -0.192 RESID 70 (F): -0.764 0.162 0.151 1.067 1.237 0.254 RESID 71 (L): -4.799 0.147 -0.323 -0.545 3.976 0.408 RESID 72 (A): -6.765 -0.059 0.899 1.553 1.145 -0.416 RESID 73 (V): 0.281 0.077 -0.764 0.606 0.444 1.081 RESID 74 (Q): 1.265 0.091 -0.414 0.090 2.487 0.162 RESID 75 (T): 2.551 0.146 0.149 -0.780 0.309 0.308 RESID 76 (S): 1.564 -0.122 0.671 1.094 -1.705 0.419 RESID 77 (Q): 0.134 -0.187 -1.061 0.019 0.068 0.013 RESID 78 (G): 2.383 ----- -0.537 -0.354 ----- 0.340 RESID 79 (V): -2.759 0.524 ----- -0.910 0.797 -0.200 RESID 80 (P): ----- 0.108 0.929 0.319 0.600 ----- RESID 81 (V): -1.416 0.073 -0.590 0.924 0.412 0.134 RESID 82 (R): -1.598 -0.034 -0.420 0.899 0.713 -0.444 RESID 83 (R): -1.383 0.849 0.670 -0.642 2.302 -0.190 RESID 84 (F): -3.386 0.183 -0.799 0.743 3.026 0.708 RESID 85 (Q): 0.166 -0.422 -0.151 2.284 0.427 0.657 RESID 86 (T): -5.787 0.209 -0.326 -1.013 1.578 -0.470 RESID 87 (L): -0.243 -0.135 -0.131 0.087 1.278 0.441 RESID 88 (G): -1.847 ----- 0.850 0.439 ----- 0.335 RESID 89 (E): 0.054 0.007 -0.753 0.305 1.626 0.150 RESID 90 (L): 1.555 0.086 -0.713 1.315 0.532 0.142 RESID 91 (I): 1.711 -0.177 -0.705 -1.774 -0.574 0.278 RESID 92 (G): -3.937 ----- 0.745 0.140 ----- -0.104 RESID 93 (L): 1.296 0.083 0.347 0.213 -1.317 -0.298 RESID 94 (Y): -3.124 -0.275 -2.204 1.049 -0.141 -0.561 RESID 95 (A): 2.343 0.141 -0.059 0.497 0.162 0.026 RESID 96 (Q): -2.144 -0.038 ----- 0.230 -0.668 0.252 RESID 97 (P): ----- -0.072 0.810 -1.393 0.866 ----- RESID 98 (N): -6.464 -0.123 0.486 1.505 -2.385 0.295 RESID 99 (Q): -5.478 0.253 1.669 -1.512 1.253 0.472 RESID 100 (G): -1.989 ----- 0.856 0.509 ----- -0.032 RESID 101 (L): -5.788 -0.041 -0.932 -2.245 0.300 -0.111 RESID 102 (V): -5.957 -0.234 -2.365 -1.303 -1.103 -1.155 RESID 103 (C): 0.386 0.029 -3.272 -1.206 1.244 -0.692 RESID 104 (A): -3.085 0.189 0.259 -1.010 0.794 0.314 RESID 105 (L): -3.482 -0.555 -2.068 -0.498 -2.646 -0.579 RESID 106 (L): -3.812 0.154 1.151 -0.198 2.339 -0.584 RESID 107 (L): 10.221 0.156 ----- -1.131 1.655 -0.146 RESID 108 (P): ----- -0.275 -0.302 -2.290 0.910 ----- DATA CS_STAT_INFO N RMS: 3.799 ppm Count: 94 Average Difference: 0.607 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 90 Average Difference: -0.007 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 95 Average Difference: -0.032 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 99 Average Difference: -0.046 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 91 Average Difference: -0.320 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 94 Average Difference: -0.143 +/- 0.527 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.344 0.656 RESID 10 (H): CA 55.900 55.900 54.974 0.926 RESID 10 (H): CB 29.900 29.900 28.284 1.617 RESID 11 (M): N 120.400 120.400 117.748 2.652 RESID 11 (M): HA 4.000 4.000 4.461 -0.461 RESID 11 (M): C 177.500 177.500 175.092 2.408 RESID 11 (M): CA 54.100 54.100 55.242 -1.143 RESID 11 (M): CB 31.500 31.500 32.685 -1.185 RESID 11 (M): H 7.800 7.800 7.536 0.264 RESID 12 (S): N 118.600 118.600 117.080 1.520 RESID 12 (S): HA 3.860 3.860 4.060 -0.200 RESID 12 (S): C 173.900 173.900 175.638 -1.738 RESID 12 (S): CA 61.200 61.200 57.587 3.613 RESID 12 (S): CB 62.500 62.500 64.052 -1.552 RESID 12 (S): H 8.520 8.520 7.829 0.691 RESID 13 (W): N 113.400 113.400 122.013 -8.613 RESID 13 (W): HA 4.890 4.890 4.785 0.105 RESID 13 (W): C 176.000 176.000 174.939 1.061 RESID 13 (W): CA 53.800 53.800 55.190 -1.390 RESID 13 (W): CB 30.100 30.100 28.945 1.155 RESID 13 (W): H 6.180 6.180 7.699 -1.519 RESID 14 (Y): N 123.200 123.200 122.401 0.799 RESID 14 (Y): HA 5.570 5.570 5.320 0.250 RESID 14 (Y): C 174.700 174.700 174.253 0.447 RESID 14 (Y): CA 56.000 56.000 56.118 -0.118 RESID 14 (Y): CB 37.900 37.900 39.916 -2.016 RESID 14 (Y): H 7.430 7.430 7.304 0.126 RESID 15 (H): N 126.900 126.900 128.608 -1.708 RESID 15 (H): HA 4.550 4.550 4.674 -0.124 RESID 15 (H): C 173.300 173.300 174.118 -0.818 RESID 15 (H): CA 53.100 53.100 54.927 -1.827 RESID 15 (H): CB 30.400 30.400 30.324 0.076 RESID 15 (H): H 8.680 8.680 8.491 0.190 RESID 16 (R): N 122.500 122.500 123.288 -0.788 RESID 16 (R): HA 3.950 3.950 4.221 -0.271 RESID 16 (R): C 176.100 176.100 175.815 0.285 RESID 16 (R): CA 57.300 57.300 56.294 1.006 RESID 16 (R): CB 30.100 30.100 30.497 -0.397 RESID 16 (R): H 7.740 7.740 7.760 -0.020 RESID 17 (D): N 119.100 119.100 117.919 1.181 RESID 17 (D): HA 4.520 4.520 4.292 0.228 RESID 17 (D): C 174.900 174.900 174.636 0.264 RESID 17 (D): CA 54.800 54.800 55.234 -0.434 RESID 17 (D): CB 39.900 39.900 40.121 -0.221 RESID 17 (D): H 8.900 8.900 8.741 0.159 RESID 18 (L): N 121.000 121.000 119.565 1.435 RESID 18 (L): HA 4.510 4.510 4.661 -0.151 RESID 18 (L): C 176.300 176.300 175.362 0.938 RESID 18 (L): CA 54.500 54.500 53.812 0.688 RESID 18 (L): CB 44.800 44.800 45.100 -0.300 RESID 18 (L): H 7.280 7.280 7.802 -0.522 RESID 19 (S): N 123.400 123.400 121.420 1.980 RESID 19 (S): HA 4.440 4.440 4.656 -0.216 RESID 19 (S): C 173.900 173.900 175.733 -1.833 RESID 19 (S): CA 57.700 57.700 58.223 -0.523 RESID 19 (S): CB 65.200 65.200 64.777 0.423 RESID 19 (S): H 8.650 8.650 8.427 0.223 RESID 20 (R): N 121.700 121.700 121.105 0.595 RESID 20 (R): HA 3.710 3.710 4.087 -0.377 RESID 20 (R): C 178.200 178.200 178.048 0.152 RESID 20 (R): CA 60.600 60.600 59.357 1.243 RESID 20 (R): CB 30.100 30.100 29.669 0.431 RESID 20 (R): H 8.970 8.970 8.537 0.433 RESID 21 (A): N 119.900 119.900 122.063 -2.163 RESID 21 (A): HA 4.040 4.040 4.085 -0.045 RESID 21 (A): C 180.600 180.600 179.463 1.137 RESID 21 (A): CA 55.200 55.200 54.649 0.551 RESID 21 (A): CB 18.300 18.300 18.041 0.259 RESID 21 (A): H 8.670 8.670 8.429 0.241 RESID 22 (A): N 121.000 121.000 120.136 0.864 RESID 22 (A): HA 4.130 4.130 4.062 0.068 RESID 22 (A): C 180.900 180.900 179.461 1.439 RESID 22 (A): CA 54.700 54.700 54.463 0.237 RESID 22 (A): CB 19.000 19.000 18.341 0.659 RESID 22 (A): H 7.890 7.890 7.605 0.285 RESID 23 (A): N 121.700 121.700 121.971 -0.271 RESID 23 (A): HA 3.880 3.880 3.980 -0.100 RESID 23 (A): C 178.700 178.700 179.569 -0.869 RESID 23 (A): CA 55.100 55.100 55.120 -0.020 RESID 23 (A): CB 19.200 19.200 18.394 0.806 RESID 23 (A): H 8.570 8.570 8.042 0.528 RESID 24 (E): N 116.500 116.500 117.621 -1.121 RESID 24 (E): HA 3.760 3.760 3.940 -0.180 RESID 24 (E): C 178.900 178.900 178.856 0.044 RESID 24 (E): CA 60.500 60.500 58.868 1.632 RESID 24 (E): CB 28.500 28.500 29.121 -0.621 RESID 24 (E): H 8.200 8.200 8.348 -0.148 RESID 25 (E): N 120.000 120.000 121.198 -1.198 RESID 25 (E): HA 4.060 4.060 4.098 -0.038 RESID 25 (E): C 178.400 178.400 178.606 -0.206 RESID 25 (E): CA 59.400 59.400 58.692 0.708 RESID 25 (E): CB 29.500 29.500 29.404 0.096 RESID 25 (E): H 7.690 7.690 7.696 -0.006 RESID 26 (L): N 120.200 120.200 120.849 -0.649 RESID 26 (L): HA 3.910 3.910 4.029 -0.119 RESID 26 (L): C 180.200 180.200 178.981 1.219 RESID 26 (L): CA 58.200 58.200 57.845 0.355 RESID 26 (L): CB 42.400 42.400 41.445 0.955 RESID 26 (L): H 7.840 7.840 7.888 -0.048 RESID 27 (L): N 117.800 117.800 118.488 -0.688 RESID 27 (L): HA 3.980 3.980 3.925 0.055 RESID 27 (L): C 177.800 177.800 179.169 -1.369 RESID 27 (L): CA 57.600 57.600 57.942 -0.342 RESID 27 (L): CB 41.900 41.900 41.269 0.631 RESID 27 (L): H 7.960 7.960 8.305 -0.345 RESID 28 (A): N 120.600 120.600 121.244 -0.644 RESID 28 (A): HA 3.900 3.900 4.011 -0.111 RESID 28 (A): C 180.900 180.900 178.747 2.153 RESID 28 (A): CA 55.200 55.200 54.841 0.359 RESID 28 (A): CB 17.900 17.900 18.336 -0.436 RESID 28 (A): H 8.160 8.160 7.843 0.317 RESID 29 (R): N 116.200 116.200 116.445 -0.245 RESID 29 (R): HA 3.960 3.960 4.238 -0.278 RESID 29 (R): C 178.000 178.000 177.719 0.281 RESID 29 (R): CA 58.600 58.600 58.324 0.276 RESID 29 (R): CB 30.300 30.300 30.674 -0.374 RESID 29 (R): H 7.760 7.760 7.773 -0.013 RESID 30 (A): N 123.200 123.200 120.168 3.032 RESID 30 (A): HA 4.200 4.200 4.504 -0.304 RESID 30 (A): C 182.000 182.000 178.573 3.427 RESID 30 (A): CA 54.900 54.900 53.656 1.244 RESID 30 (A): CB 18.700 18.700 19.669 -0.969 RESID 30 (A): H 7.580 7.580 7.548 0.032 RESID 31 (G): N 102.400 102.400 105.580 -3.180 RESID 31 (G): C 174.800 174.800 174.953 -0.153 RESID 31 (G): CA 48.100 48.100 44.899 3.201 RESID 31 (G): H 7.690 7.690 7.928 -0.238 RESID 32 (R): N 121.100 121.100 119.019 2.081 RESID 32 (R): HA 4.460 4.460 3.873 0.587 RESID 32 (R): C 176.500 176.500 173.842 2.658 RESID 32 (R): CA 55.400 55.400 57.643 -2.243 RESID 32 (R): CB 32.600 32.600 29.549 3.051 RESID 32 (R): H 7.040 7.040 8.296 -1.256 RESID 33 (D): N 126.100 126.100 117.323 8.777 RESID 33 (D): HA 4.770 4.770 4.547 0.223 RESID 33 (D): C 176.800 176.800 175.665 1.135 RESID 33 (D): CA 56.000 56.000 54.741 1.259 RESID 33 (D): CB 41.000 41.000 41.898 -0.898 RESID 33 (D): H 9.110 9.110 7.797 1.313 RESID 34 (G): N 109.400 109.400 113.842 -4.442 RESID 34 (G): C 175.800 175.800 174.576 1.224 RESID 34 (G): CA 46.000 46.000 45.869 0.131 RESID 34 (G): H 9.440 9.440 8.668 0.772 RESID 35 (S): N 120.400 120.400 117.350 3.050 RESID 35 (S): HA 5.990 5.990 5.803 0.187 RESID 35 (S): C 173.400 173.400 174.123 -0.723 RESID 35 (S): CA 59.800 59.800 57.675 2.125 RESID 35 (S): CB 63.700 63.700 63.951 -0.251 RESID 35 (S): H 8.050 8.050 7.784 0.266 RESID 36 (F): N 122.000 122.000 121.606 0.394 RESID 36 (F): HA 6.040 6.040 5.810 0.230 RESID 36 (F): C 170.900 170.900 173.670 -2.770 RESID 36 (F): CA 56.300 56.300 55.284 1.016 RESID 36 (F): CB 44.400 44.400 42.798 1.602 RESID 36 (F): H 8.730 8.730 7.651 1.079 RESID 37 (L): N 112.500 112.500 115.212 -2.712 RESID 37 (L): HA 5.050 5.050 5.049 0.001 RESID 37 (L): C 175.100 175.100 174.868 0.232 RESID 37 (L): CA 54.500 54.500 54.364 0.136 RESID 37 (L): CB 45.200 45.200 45.208 -0.008 RESID 37 (L): H 9.000 9.000 8.963 0.037 RESID 38 (V): N 120.200 120.200 118.384 1.816 RESID 38 (V): HA 5.480 5.480 5.470 0.010 RESID 38 (V): C 173.600 173.600 175.680 -2.080 RESID 38 (V): CA 61.200 61.200 60.851 0.349 RESID 38 (V): CB 35.200 35.200 34.706 0.494 RESID 38 (V): H 9.830 9.830 9.030 0.800 RESID 39 (R): N 124.000 124.000 120.294 3.706 RESID 39 (R): HA 5.520 5.520 4.695 0.825 RESID 39 (R): C 174.700 174.700 173.972 0.728 RESID 39 (R): CA 52.800 52.800 54.623 -1.823 RESID 39 (R): CB 34.200 34.200 32.899 1.301 RESID 39 (R): H 9.240 9.240 9.208 0.032 RESID 40 (D): N 122.800 122.800 120.546 2.254 RESID 40 (D): HA 4.950 4.950 5.201 -0.251 RESID 40 (D): C 176.500 176.500 176.340 0.160 RESID 40 (D): CA 55.900 55.900 53.527 2.373 RESID 40 (D): CB 40.900 40.900 41.849 -0.949 RESID 40 (D): H 9.060 9.060 8.433 0.627 RESID 41 (S): N 113.600 113.600 120.480 -6.880 RESID 41 (S): HA 4.200 4.200 4.317 -0.117 RESID 41 (S): C 175.700 175.700 174.876 0.824 RESID 41 (S): CA 58.400 58.400 59.581 -1.181 RESID 41 (S): CB 63.900 63.900 63.904 -0.004 RESID 41 (S): H 7.870 7.870 8.277 -0.407 RESID 42 (E): N 127.200 127.200 124.809 2.391 RESID 42 (E): HA 4.390 4.390 4.169 0.221 RESID 42 (E): C 176.500 176.500 176.256 0.244 RESID 42 (E): CA 57.700 57.700 56.766 0.935 RESID 42 (E): CB 29.500 29.500 28.507 0.993 RESID 42 (E): H 9.600 9.600 8.664 0.936 RESID 43 (S): N 113.400 113.400 117.529 -4.129 RESID 43 (S): HA 4.590 4.590 4.190 0.400 RESID 43 (S): C 174.000 174.000 174.175 -0.175 RESID 43 (S): CA 59.400 59.400 59.215 0.185 RESID 43 (S): CB 65.100 65.100 62.375 2.725 RESID 43 (S): H 8.110 8.110 8.629 -0.519 RESID 44 (V): N 123.200 123.200 120.167 3.033 RESID 44 (V): HA 4.140 4.140 3.956 0.184 RESID 44 (V): C 174.800 174.800 176.837 -2.037 RESID 44 (V): CA 61.700 61.700 65.026 -3.326 RESID 44 (V): CB 33.700 33.700 32.104 1.596 RESID 44 (V): H 7.620 7.620 7.650 -0.030 RESID 45 (A): N 130.900 130.900 119.586 11.314 RESID 45 (A): HA 4.150 4.150 4.371 -0.221 RESID 45 (A): C 178.700 178.700 177.179 1.521 RESID 45 (A): CA 53.700 53.700 52.389 1.310 RESID 45 (A): CB 18.100 18.100 18.677 -0.577 RESID 45 (A): H 8.480 8.480 8.134 0.346 RESID 46 (G): N 111.400 111.400 106.091 5.309 RESID 46 (G): C 171.700 171.700 174.061 -2.361 RESID 46 (G): CA 45.400 45.400 44.990 0.410 RESID 46 (G): H 8.600 8.600 8.523 0.077 RESID 47 (A): N 117.600 117.600 120.967 -3.367 RESID 47 (A): HA 4.880 4.880 4.675 0.205 RESID 47 (A): C 177.200 177.200 176.407 0.793 RESID 47 (A): CA 49.800 49.800 50.855 -1.055 RESID 47 (A): CB 21.700 21.700 20.948 0.752 RESID 47 (A): H 7.340 7.340 7.592 -0.252 RESID 48 (F): N 117.100 117.100 118.334 -1.234 RESID 48 (F): HA 5.370 5.370 5.453 -0.083 RESID 48 (F): C 174.100 174.100 175.081 -0.981 RESID 48 (F): CA 56.500 56.500 57.030 -0.530 RESID 48 (F): CB 43.900 43.900 42.270 1.630 RESID 48 (F): H 9.160 9.160 8.185 0.975 RESID 49 (A): N 125.600 125.600 122.825 2.775 RESID 49 (A): HA 5.190 5.190 5.218 -0.028 RESID 49 (A): C 174.900 174.900 175.289 -0.389 RESID 49 (A): CA 51.200 51.200 50.104 1.096 RESID 49 (A): CB 20.400 20.400 22.379 -1.979 RESID 49 (A): H 9.630 9.630 9.076 0.554 RESID 50 (L): N 127.100 127.100 124.298 2.802 RESID 50 (L): HA 5.070 5.070 5.322 -0.252 RESID 50 (L): C 174.500 174.500 175.477 -0.977 RESID 50 (L): CA 54.000 54.000 53.749 0.251 RESID 50 (L): CB 43.900 43.900 44.314 -0.414 RESID 50 (L): H 9.350 9.350 8.293 1.057 RESID 51 (C): N 127.300 127.300 128.366 -1.066 RESID 51 (C): HA 5.410 5.410 4.910 0.500 RESID 51 (C): C 173.000 173.000 173.603 -0.603 RESID 51 (C): CA 57.200 57.200 57.253 -0.053 RESID 51 (C): CB 30.400 30.400 27.255 3.145 RESID 51 (C): H 9.300 9.300 9.203 0.097 RESID 52 (V): N 123.100 123.100 126.163 -3.063 RESID 52 (V): HA 5.160 5.160 4.889 0.271 RESID 52 (V): C 173.800 173.800 174.199 -0.399 RESID 52 (V): CA 59.900 59.900 61.441 -1.541 RESID 52 (V): CB 36.300 36.300 34.597 1.703 RESID 52 (V): H 9.460 9.460 8.899 0.561 RESID 53 (L): N 130.700 130.700 126.541 4.159 RESID 53 (L): HA 4.980 4.980 5.343 -0.363 RESID 53 (L): C 175.200 175.200 174.401 0.799 RESID 53 (L): CA 54.000 54.000 53.325 0.675 RESID 53 (L): CB 45.300 45.300 46.385 -1.085 RESID 53 (L): H 9.320 9.320 8.728 0.592 RESID 54 (Y): N 125.700 125.700 124.178 1.522 RESID 54 (Y): HA 4.910 4.910 4.693 0.217 RESID 54 (Y): C 175.400 175.400 174.243 1.157 RESID 54 (Y): CA 58.700 58.700 58.269 0.431 RESID 54 (Y): CB 41.700 41.700 40.723 0.977 RESID 54 (Y): H 9.260 9.260 8.693 0.567 RESID 55 (Q): N 129.900 129.900 127.411 2.489 RESID 55 (Q): HA 3.700 3.700 3.852 -0.152 RESID 55 (Q): C 175.900 175.900 175.484 0.416 RESID 55 (Q): CA 56.700 56.700 56.742 -0.042 RESID 55 (Q): CB 25.600 25.600 26.030 -0.430 RESID 55 (Q): H 9.750 9.750 8.489 1.261 RESID 56 (K): N 107.600 107.600 112.406 -4.806 RESID 56 (K): HA 3.440 3.440 3.803 -0.363 RESID 56 (K): C 174.800 174.800 175.064 -0.264 RESID 56 (K): CA 58.400 58.400 58.043 0.357 RESID 56 (K): CB 29.800 29.800 31.302 -1.502 RESID 56 (K): H 8.920 8.920 8.655 0.265 RESID 57 (H): N 118.200 118.200 117.935 0.265 RESID 57 (H): HA 4.900 4.900 4.832 0.068 RESID 57 (H): C 173.400 173.400 173.434 -0.034 RESID 57 (H): CA 54.300 54.300 54.259 0.041 RESID 57 (H): CB 31.900 31.900 31.271 0.629 RESID 57 (H): H 7.980 7.980 7.403 0.577 RESID 58 (V): N 124.500 124.500 128.148 -3.648 RESID 58 (V): HA 4.340 4.340 4.759 -0.419 RESID 58 (V): C 175.700 175.700 175.696 0.004 RESID 58 (V): CA 63.100 63.100 61.562 1.538 RESID 58 (V): CB 32.000 32.000 33.767 -1.766 RESID 58 (V): H 8.800 8.800 8.825 -0.025 RESID 59 (H): N 132.200 132.200 125.174 7.026 RESID 59 (H): HA 4.520 4.520 4.723 -0.203 RESID 59 (H): C 174.100 174.100 173.471 0.629 RESID 59 (H): CA 55.700 55.700 54.719 0.980 RESID 59 (H): CB 32.200 32.200 33.549 -1.349 RESID 59 (H): H 9.830 9.830 9.083 0.747 RESID 60 (T): N 119.300 119.300 116.658 2.642 RESID 60 (T): HA 5.280 5.280 4.910 0.370 RESID 60 (T): C 173.700 173.700 173.515 0.185 RESID 60 (T): CA 62.100 62.100 60.373 1.727 RESID 60 (T): CB 70.300 70.300 70.214 0.086 RESID 60 (T): H 8.420 8.420 7.936 0.484 RESID 61 (Y): N 127.000 127.000 123.711 3.289 RESID 61 (Y): HA 4.800 4.800 4.688 0.112 RESID 61 (Y): C 175.000 175.000 175.329 -0.329 RESID 61 (Y): CA 56.500 56.500 56.868 -0.368 RESID 61 (Y): CB 40.900 40.900 39.606 1.294 RESID 61 (Y): H 9.810 9.810 8.107 1.703 RESID 62 (R): N 124.200 124.200 125.182 -0.982 RESID 62 (R): HA 4.710 4.710 4.590 0.120 RESID 62 (R): C 175.000 175.000 175.831 -0.831 RESID 62 (R): CA 56.900 56.900 55.888 1.012 RESID 62 (R): CB 31.500 31.500 29.386 2.114 RESID 62 (R): H 9.240 9.240 8.642 0.598 RESID 63 (I): N 124.100 124.100 124.838 -0.738 RESID 63 (I): HA 4.760 4.760 4.313 0.447 RESID 63 (I): C 174.900 174.900 176.088 -1.188 RESID 63 (I): CA 60.500 60.500 61.813 -1.313 RESID 63 (I): CB 39.600 39.600 38.630 0.969 RESID 63 (I): H 8.810 8.810 8.078 0.732 RESID 64 (L): N 126.200 126.200 128.030 -1.830 RESID 64 (L): HA 5.200 5.200 4.760 0.440 RESID 64 (L): CA 51.600 51.600 51.968 -0.368 RESID 64 (L): CB 44.200 44.200 40.469 3.731 RESID 64 (L): H 8.660 8.660 8.399 0.261 RESID 65 (P): HA 5.230 5.230 4.773 0.457 RESID 65 (P): C 177.000 177.000 176.219 0.781 RESID 65 (P): CA 62.500 62.500 64.299 -1.799 RESID 65 (P): CB 32.300 32.300 32.474 -0.174 RESID 66 (D): N 124.500 124.500 114.529 9.971 RESID 66 (D): HA 4.900 4.900 4.602 0.298 RESID 66 (D): C 177.200 177.200 175.712 1.488 RESID 66 (D): CA 52.600 52.600 53.541 -0.941 RESID 66 (D): CB 43.000 43.000 43.110 -0.110 RESID 66 (D): H 8.650 8.650 7.791 0.859 RESID 67 (G): N 108.300 108.300 110.498 -2.198 RESID 67 (G): C 174.700 174.700 174.611 0.089 RESID 67 (G): CA 45.900 45.900 45.048 0.852 RESID 67 (G): H 8.420 8.420 8.558 -0.138 RESID 68 (E): N 120.300 120.300 121.635 -1.335 RESID 68 (E): HA 4.340 4.340 4.174 0.166 RESID 68 (E): C 176.100 176.100 175.773 0.327 RESID 68 (E): CA 56.800 56.800 56.387 0.413 RESID 68 (E): CB 30.300 30.300 29.861 0.439 RESID 68 (E): H 8.580 8.580 8.120 0.460 RESID 69 (D): N 115.000 115.000 117.128 -2.128 RESID 69 (D): HA 4.520 4.520 4.538 -0.018 RESID 69 (D): C 175.500 175.500 175.220 0.280 RESID 69 (D): CA 55.900 55.900 54.419 1.481 RESID 69 (D): CB 40.600 40.600 41.650 -1.050 RESID 69 (D): H 8.360 8.360 7.770 0.590 RESID 70 (F): N 117.200 117.200 115.543 1.657 RESID 70 (F): HA 4.990 4.990 5.124 -0.134 RESID 70 (F): C 175.700 175.700 174.385 1.315 RESID 70 (F): CA 57.600 57.600 54.472 3.128 RESID 70 (F): CB 41.700 41.700 41.194 0.506 RESID 70 (F): H 8.120 8.120 6.759 1.361 RESID 71 (L): N 120.900 120.900 117.499 3.401 RESID 71 (L): HA 4.950 4.950 5.544 -0.594 RESID 71 (L): C 175.900 175.900 176.165 -0.265 RESID 71 (L): CA 53.900 53.900 53.518 0.382 RESID 71 (L): CB 45.700 45.700 43.652 2.048 RESID 71 (L): H 9.330 9.330 8.765 0.565 RESID 72 (A): N 121.500 121.500 125.424 -3.924 RESID 72 (A): HA 5.210 5.210 4.812 0.398 RESID 72 (A): C 176.900 176.900 176.404 0.496 RESID 72 (A): CA 51.500 51.500 50.517 0.983 RESID 72 (A): CB 23.000 23.000 20.216 2.784 RESID 72 (A): H 8.670 8.670 8.756 -0.086 RESID 73 (V): N 122.700 122.700 124.869 -2.169 RESID 73 (V): HA 4.580 4.580 4.198 0.382 RESID 73 (V): C 175.100 175.100 175.851 -0.751 RESID 73 (V): CA 61.800 61.800 62.226 -0.426 RESID 73 (V): CB 33.800 33.800 33.253 0.547 RESID 73 (V): H 9.310 9.310 8.047 1.263 RESID 74 (Q): N 128.600 128.600 126.454 2.146 RESID 74 (Q): HA 4.710 4.710 4.554 0.156 RESID 74 (Q): C 175.900 175.900 175.946 -0.046 RESID 74 (Q): CA 55.100 55.100 54.815 0.285 RESID 74 (Q): CB 29.700 29.700 27.596 2.104 RESID 74 (Q): H 9.090 9.090 8.661 0.429 RESID 75 (T): N 117.700 117.700 118.110 -0.410 RESID 75 (T): HA 4.490 4.490 3.988 0.502 RESID 75 (T): C 174.700 174.700 174.624 0.076 RESID 75 (T): CA 62.200 62.200 64.973 -2.773 RESID 75 (T): CB 69.800 69.800 69.548 0.252 RESID 75 (T): H 8.510 8.510 8.444 0.066 RESID 76 (S): N 115.300 115.300 110.118 5.182 RESID 76 (S): HA 4.540 4.540 4.665 -0.125 RESID 76 (S): C 174.200 174.200 174.923 -0.723 RESID 76 (S): CA 58.600 58.600 57.821 0.779 RESID 76 (S): CB 64.200 64.200 64.302 -0.102 RESID 76 (S): H 8.250 8.250 7.950 0.300 RESID 77 (Q): N 120.500 120.500 121.989 -1.489 RESID 77 (Q): HA 4.220 4.220 4.248 -0.028 RESID 77 (Q): C 176.900 176.900 176.454 0.446 RESID 77 (Q): CA 57.300 57.300 57.858 -0.558 RESID 77 (Q): CB 28.900 28.900 29.095 -0.195 RESID 77 (Q): H 8.510 8.510 8.724 -0.214 RESID 78 (G): N 110.300 110.300 106.612 3.688 RESID 78 (G): C 173.800 173.800 173.508 0.292 RESID 78 (G): CA 45.500 45.500 44.842 0.658 RESID 78 (G): H 8.610 8.610 8.469 0.141 RESID 79 (V): N 119.500 119.500 117.586 1.914 RESID 79 (V): HA 4.550 4.550 4.695 -0.145 RESID 79 (V): CA 59.500 59.500 58.510 0.990 RESID 79 (V): CB 32.800 32.800 33.047 -0.247 RESID 79 (V): H 7.400 7.400 7.546 -0.146 RESID 80 (P): HA 4.420 4.420 4.480 -0.060 RESID 80 (P): C 176.900 176.900 176.111 0.789 RESID 80 (P): CA 63.300 63.300 63.053 0.247 RESID 80 (P): CB 32.300 32.300 31.976 0.324 RESID 81 (V): N 121.600 121.600 123.914 -2.314 RESID 81 (V): HA 4.040 4.040 4.085 -0.045 RESID 81 (V): C 175.800 175.800 175.330 0.470 RESID 81 (V): CA 63.000 63.000 61.798 1.202 RESID 81 (V): CB 32.800 32.800 32.575 0.225 RESID 81 (V): H 8.390 8.390 8.254 0.136 RESID 82 (R): N 125.400 125.400 128.514 -3.114 RESID 82 (R): HA 4.450 4.450 4.516 -0.066 RESID 82 (R): C 173.900 173.900 174.229 -0.329 RESID 82 (R): CA 55.000 55.000 55.218 -0.218 RESID 82 (R): CB 32.300 32.300 32.898 -0.598 RESID 82 (R): H 8.170 8.170 8.635 -0.465 RESID 83 (R): N 121.200 121.200 122.720 -1.520 RESID 83 (R): HA 5.330 5.330 4.972 0.358 RESID 83 (R): C 175.600 175.600 175.336 0.264 RESID 83 (R): CA 54.500 54.500 54.787 -0.287 RESID 83 (R): CB 33.500 33.500 31.692 1.808 RESID 83 (R): H 8.060 8.060 8.110 -0.050 RESID 84 (F): N 118.600 118.600 117.311 1.289 RESID 84 (F): HA 4.950 4.950 4.896 0.054 RESID 84 (F): C 175.200 175.200 175.480 -0.280 RESID 84 (F): CA 57.100 57.100 57.147 -0.047 RESID 84 (F): CB 44.500 44.500 42.988 1.512 RESID 84 (F): H 9.320 9.320 8.512 0.808 RESID 85 (Q): N 120.800 120.800 119.377 1.423 RESID 85 (Q): HA 4.050 4.050 4.566 -0.516 RESID 85 (Q): C 176.000 176.000 176.066 -0.066 RESID 85 (Q): CA 58.400 58.400 56.447 1.953 RESID 85 (Q): CB 30.300 30.300 30.780 -0.480 RESID 85 (Q): H 9.660 9.660 8.891 0.769 RESID 86 (T): N 103.000 103.000 108.512 -5.512 RESID 86 (T): HA 4.810 4.810 4.598 0.212 RESID 86 (T): C 174.500 174.500 174.618 -0.118 RESID 86 (T): CA 58.700 58.700 59.803 -1.103 RESID 86 (T): CB 73.400 73.400 71.593 1.807 RESID 86 (T): H 7.260 7.260 7.803 -0.543 RESID 87 (L): N 122.200 122.200 122.168 0.032 RESID 87 (L): HA 3.830 3.830 3.992 -0.162 RESID 87 (L): C 178.600 178.600 178.805 -0.205 RESID 87 (L): CA 57.100 57.100 57.014 0.086 RESID 87 (L): CB 42.400 42.400 41.099 1.301 RESID 87 (L): H 9.150 9.150 8.714 0.436 RESID 88 (G): N 105.200 105.200 106.745 -1.545 RESID 88 (G): C 176.900 176.900 176.036 0.864 RESID 88 (G): CA 47.400 47.400 47.050 0.350 RESID 88 (G): H 8.870 8.870 8.650 0.220 RESID 89 (E): N 122.000 122.000 121.743 0.257 RESID 89 (E): HA 3.930 3.930 4.028 -0.098 RESID 89 (E): C 177.600 177.600 178.391 -0.791 RESID 89 (E): CA 58.900 58.900 58.239 0.661 RESID 89 (E): CB 31.000 31.000 29.466 1.534 RESID 89 (E): H 7.670 7.670 7.598 0.072 RESID 90 (L): N 122.300 122.300 121.279 1.021 RESID 90 (L): HA 2.430 2.430 2.822 -0.392 RESID 90 (L): C 177.200 177.200 178.068 -0.868 RESID 90 (L): CA 58.700 58.700 57.669 1.031 RESID 90 (L): CB 42.100 42.100 41.511 0.589 RESID 90 (L): H 6.880 6.880 6.951 -0.071 RESID 91 (I): N 118.800 118.800 117.003 1.797 RESID 91 (I): HA 3.110 3.110 3.459 -0.349 RESID 91 (I): C 177.700 177.700 178.424 -0.724 RESID 91 (I): CA 61.400 61.400 62.845 -1.445 RESID 91 (I): CB 35.400 35.400 35.835 -0.435 RESID 91 (I): H 7.880 7.880 7.575 0.305 RESID 92 (G): N 103.900 103.900 108.476 -4.576 RESID 92 (G): C 176.400 176.400 176.002 0.398 RESID 92 (G): CA 46.800 46.800 47.004 -0.204 RESID 92 (G): H 7.570 7.570 7.725 -0.155 RESID 93 (L): N 123.200 123.200 121.148 2.052 RESID 93 (L): HA 4.080 4.080 4.091 -0.011 RESID 93 (L): C 179.100 179.100 179.128 -0.028 RESID 93 (L): CA 57.400 57.400 57.023 0.377 RESID 93 (L): CB 40.800 40.800 42.220 -1.420 RESID 93 (L): H 7.360 7.360 7.625 -0.266 RESID 94 (Y): N 114.000 114.000 116.962 -2.962 RESID 94 (Y): HA 4.230 4.230 4.239 -0.009 RESID 94 (Y): C 175.600 175.600 177.515 -1.915 RESID 94 (Y): CA 60.200 60.200 59.810 0.390 RESID 94 (Y): CB 36.600 36.600 37.130 -0.530 RESID 94 (Y): H 7.380 7.380 7.914 -0.534 RESID 95 (A): N 123.100 123.100 120.093 3.007 RESID 95 (A): HA 4.360 4.360 4.038 0.322 RESID 95 (A): C 177.300 177.300 176.984 0.316 RESID 95 (A): CA 53.900 53.900 52.805 1.095 RESID 95 (A): CB 19.000 19.000 18.107 0.893 RESID 95 (A): H 7.330 7.330 7.343 -0.013 RESID 96 (Q): N 116.500 116.500 119.401 -2.901 RESID 96 (Q): HA 4.540 4.540 4.713 -0.173 RESID 96 (Q): CA 53.000 53.000 52.680 0.320 RESID 96 (Q): CB 28.600 28.600 28.642 -0.042 RESID 96 (Q): H 7.620 7.620 7.286 0.334 RESID 97 (P): HA 4.240 4.240 4.507 -0.267 RESID 97 (P): C 176.800 176.800 176.754 0.046 RESID 97 (P): CA 62.800 62.800 62.282 0.518 RESID 97 (P): CB 32.800 32.800 32.128 0.672 RESID 98 (N): N 114.900 114.900 118.334 -3.434 RESID 98 (N): HA 4.480 4.480 4.354 0.126 RESID 98 (N): C 175.100 175.100 174.499 0.601 RESID 98 (N): CA 54.300 54.300 54.519 -0.219 RESID 98 (N): CB 36.900 36.900 37.558 -0.658 RESID 98 (N): H 8.960 8.960 8.704 0.256 RESID 99 (Q): N 115.400 115.400 122.683 -7.283 RESID 99 (Q): HA 4.500 4.500 4.406 0.094 RESID 99 (Q): C 176.100 176.100 175.374 0.726 RESID 99 (Q): CA 54.300 54.300 55.196 -0.896 RESID 99 (Q): CB 29.600 29.600 29.427 0.173 RESID 99 (Q): H 8.610 8.610 8.435 0.175 RESID 100 (G): N 107.400 107.400 106.611 0.789 RESID 100 (G): C 174.600 174.600 174.164 0.436 RESID 100 (G): CA 45.400 45.400 45.008 0.392 RESID 100 (G): H 8.460 8.460 8.278 0.182 RESID 101 (L): N 118.400 118.400 121.770 -3.370 RESID 101 (L): HA 4.380 4.380 4.542 -0.162 RESID 101 (L): C 178.000 178.000 178.564 -0.564 RESID 101 (L): CA 52.900 52.900 55.282 -2.382 RESID 101 (L): CB 42.400 42.400 42.347 0.053 RESID 101 (L): H 8.020 8.020 7.595 0.425 RESID 102 (V): N 114.700 114.700 119.950 -5.250 RESID 102 (V): HA 3.590 3.590 3.984 -0.394 RESID 102 (V): C 173.600 173.600 175.436 -1.836 RESID 102 (V): CA 63.600 63.600 60.575 3.025 RESID 102 (V): CB 31.100 31.100 29.173 1.927 RESID 102 (V): H 7.260 7.260 8.543 -1.283 RESID 103 (C): N 112.400 112.400 123.103 -10.703 RESID 103 (C): HA 4.240 4.240 3.877 0.363 RESID 103 (C): C 170.600 170.600 173.433 -2.833 RESID 103 (C): CA 56.100 56.100 59.671 -3.571 RESID 103 (C): CB 29.600 29.600 27.962 1.638 RESID 103 (C): H 6.920 6.920 7.791 -0.871 RESID 104 (A): N 119.600 119.600 122.971 -3.371 RESID 104 (A): HA 4.210 4.210 4.227 -0.017 RESID 104 (A): C 176.300 176.300 177.069 -0.769 RESID 104 (A): CA 51.600 51.600 51.540 0.060 RESID 104 (A): CB 19.400 19.400 19.919 -0.519 RESID 104 (A): H 7.840 7.840 8.013 -0.173 RESID 105 (L): N 117.100 117.100 121.016 -3.916 RESID 105 (L): HA 3.780 3.780 3.974 -0.194 RESID 105 (L): C 175.400 175.400 176.694 -1.294 RESID 105 (L): CA 53.600 53.600 55.075 -1.475 RESID 105 (L): CB 37.400 37.400 39.438 -2.038 RESID 105 (L): H 7.610 7.610 8.166 -0.556 RESID 106 (L): N 124.700 124.700 128.023 -3.323 RESID 106 (L): HA 4.600 4.600 4.493 0.107 RESID 106 (L): C 177.600 177.600 176.499 1.101 RESID 106 (L): CA 56.300 56.300 56.059 0.241 RESID 106 (L): CB 46.000 46.000 43.499 2.501 RESID 106 (L): H 8.160 8.160 8.568 -0.408 RESID 107 (L): N 121.400 121.400 118.446 2.954 RESID 107 (L): HA 5.110 5.110 4.980 0.130 RESID 107 (L): CA 51.700 51.700 52.194 -0.494 RESID 107 (L): CB 44.600 44.600 44.403 0.197 RESID 107 (L): H 7.930 7.930 7.911 0.019 RESID 108 (P): HA 3.430 3.430 3.270 0.160 RESID 108 (P): C 176.500 176.500 176.842 -0.342 RESID 108 (P): CA 62.400 62.400 64.657 -2.257 RESID 108 (P): CB 32.800 32.800 31.653 1.147 N HA C CA CB H RESID 11 (M): 2.652 -0.461 2.408 -1.143 -1.185 0.264 RESID 12 (S): 1.520 -0.200 -1.738 3.613 -1.552 0.691 RESID 13 (W): -8.613 0.105 1.061 -1.390 1.155 -1.519 RESID 14 (Y): 0.799 0.250 0.447 -0.118 -2.016 0.126 RESID 15 (H): -1.708 -0.124 -0.818 -1.827 0.076 0.190 RESID 16 (R): -0.788 -0.271 0.285 1.006 -0.397 -0.020 RESID 17 (D): 1.181 0.228 0.264 -0.434 -0.221 0.159 RESID 18 (L): 1.435 -0.151 0.938 0.688 -0.300 -0.522 RESID 19 (S): 1.980 -0.216 -1.833 -0.523 0.423 0.223 RESID 20 (R): 0.595 -0.377 0.152 1.243 0.431 0.433 RESID 21 (A): -2.163 -0.045 1.137 0.551 0.259 0.241 RESID 22 (A): 0.864 0.068 1.439 0.237 0.659 0.285 RESID 23 (A): -0.271 -0.100 -0.869 -0.020 0.806 0.528 RESID 24 (E): -1.121 -0.180 0.044 1.632 -0.621 -0.148 RESID 25 (E): -1.198 -0.038 -0.206 0.708 0.096 -0.006 RESID 26 (L): -0.649 -0.119 1.219 0.355 0.955 -0.048 RESID 27 (L): -0.688 0.055 -1.369 -0.342 0.631 -0.345 RESID 28 (A): -0.644 -0.111 2.153 0.359 -0.436 0.317 RESID 29 (R): -0.245 -0.278 0.281 0.276 -0.374 -0.013 RESID 30 (A): 3.032 -0.304 3.427 1.244 -0.969 0.032 RESID 31 (G): -3.180 ----- -0.153 3.201 ----- -0.238 RESID 32 (R): 2.081 0.587 2.658 -2.243 3.051 -1.256 RESID 33 (D): 8.777 0.223 1.135 1.259 -0.898 1.313 RESID 34 (G): -4.442 ----- 1.224 0.131 ----- 0.772 RESID 35 (S): 3.050 0.187 -0.723 2.125 -0.251 0.266 RESID 36 (F): 0.394 0.230 -2.770 1.016 1.602 1.079 RESID 37 (L): -2.712 0.001 0.232 0.136 -0.008 0.037 RESID 38 (V): 1.816 0.010 -2.080 0.349 0.494 0.800 RESID 39 (R): 3.706 0.825 0.728 -1.823 1.301 0.032 RESID 40 (D): 2.254 -0.251 0.160 2.373 -0.949 0.627 RESID 41 (S): -6.880 -0.117 0.824 -1.181 -0.004 -0.407 RESID 42 (E): 2.391 0.221 0.244 0.935 0.993 0.936 RESID 43 (S): -4.129 0.400 -0.175 0.185 2.725 -0.519 RESID 44 (V): 3.033 0.184 -2.037 -3.326 1.596 -0.030 RESID 45 (A): 11.314 -0.221 1.521 1.310 -0.577 0.346 RESID 46 (G): 5.309 ----- -2.361 0.410 ----- 0.077 RESID 47 (A): -3.367 0.205 0.793 -1.055 0.752 -0.252 RESID 48 (F): -1.234 -0.083 -0.981 -0.530 1.630 0.975 RESID 49 (A): 2.775 -0.028 -0.389 1.096 -1.979 0.554 RESID 50 (L): 2.802 -0.252 -0.977 0.251 -0.414 1.057 RESID 51 (C): -1.066 0.500 -0.603 -0.053 3.145 0.097 RESID 52 (V): -3.063 0.271 -0.399 -1.541 1.703 0.561 RESID 53 (L): 4.159 -0.363 0.799 0.675 -1.085 0.592 RESID 54 (Y): 1.522 0.217 1.157 0.431 0.977 0.567 RESID 55 (Q): 2.489 -0.152 0.416 -0.042 -0.430 1.261 RESID 56 (K): -4.806 -0.363 -0.264 0.357 -1.502 0.265 RESID 57 (H): 0.265 0.068 -0.034 0.041 0.629 0.577 RESID 58 (V): -3.648 -0.419 0.004 1.538 -1.766 -0.025 RESID 59 (H): 7.026 -0.203 0.629 0.980 -1.349 0.747 RESID 60 (T): 2.642 0.370 0.185 1.727 0.086 0.484 RESID 61 (Y): 3.289 0.112 -0.329 -0.368 1.294 1.703 RESID 62 (R): -0.982 0.120 -0.831 1.012 2.114 0.598 RESID 63 (I): -0.738 0.447 -1.188 -1.313 0.969 0.732 RESID 64 (L): -1.830 0.440 ----- -0.368 3.731 0.261 RESID 65 (P): ----- 0.457 0.781 -1.799 -0.174 ----- RESID 66 (D): 9.971 0.298 1.488 -0.941 -0.110 0.859 RESID 67 (G): -2.198 ----- 0.089 0.852 ----- -0.138 RESID 68 (E): -1.335 0.166 0.327 0.413 0.439 0.460 RESID 69 (D): -2.128 -0.018 0.280 1.481 -1.050 0.590 RESID 70 (F): 1.657 -0.134 1.315 3.128 0.506 1.361 RESID 71 (L): 3.401 -0.594 -0.265 0.382 2.048 0.565 RESID 72 (A): -3.924 0.398 0.496 0.983 2.784 -0.086 RESID 73 (V): -2.169 0.382 -0.751 -0.426 0.547 1.263 RESID 74 (Q): 2.146 0.156 -0.046 0.285 2.104 0.429 RESID 75 (T): -0.410 0.502 0.076 -2.773 0.252 0.066 RESID 76 (S): 5.182 -0.125 -0.723 0.779 -0.102 0.300 RESID 77 (Q): -1.489 -0.028 0.446 -0.558 -0.195 -0.214 RESID 78 (G): 3.688 ----- 0.292 0.658 ----- 0.141 RESID 79 (V): 1.914 -0.145 ----- 0.990 -0.247 -0.146 RESID 80 (P): ----- -0.060 0.789 0.247 0.324 ----- RESID 81 (V): -2.314 -0.045 0.470 1.202 0.225 0.136 RESID 82 (R): -3.114 -0.066 -0.329 -0.218 -0.598 -0.465 RESID 83 (R): -1.520 0.358 0.264 -0.287 1.808 -0.050 RESID 84 (F): 1.289 0.054 -0.280 -0.047 1.512 0.808 RESID 85 (Q): 1.423 -0.516 -0.066 1.953 -0.480 0.769 RESID 86 (T): -5.512 0.212 -0.118 -1.103 1.807 -0.543 RESID 87 (L): 0.032 -0.162 -0.205 0.086 1.301 0.436 RESID 88 (G): -1.545 ----- 0.864 0.350 ----- 0.220 RESID 89 (E): 0.257 -0.098 -0.791 0.661 1.534 0.072 RESID 90 (L): 1.021 -0.392 -0.868 1.031 0.589 -0.071 RESID 91 (I): 1.797 -0.349 -0.724 -1.445 -0.435 0.305 RESID 92 (G): -4.576 ----- 0.398 -0.204 ----- -0.155 RESID 93 (L): 2.052 -0.011 -0.028 0.377 -1.420 -0.266 RESID 94 (Y): -2.962 -0.009 -1.915 0.390 -0.530 -0.534 RESID 95 (A): 3.007 0.322 0.316 1.095 0.893 -0.013 RESID 96 (Q): -2.901 -0.173 ----- 0.320 -0.042 0.334 RESID 97 (P): ----- -0.267 0.046 0.518 0.672 ----- RESID 98 (N): -3.434 0.126 0.601 -0.219 -0.658 0.256 RESID 99 (Q): -7.283 0.094 0.726 -0.896 0.173 0.175 RESID 100 (G): 0.789 ----- 0.436 0.392 ----- 0.182 RESID 101 (L): -3.370 -0.162 -0.564 -2.382 0.053 0.425 RESID 102 (V): -5.250 -0.394 -1.836 3.025 1.927 -1.283 RESID 103 (C): -10.703 0.363 -2.833 -3.571 1.638 -0.871 RESID 104 (A): -3.371 -0.017 -0.769 0.060 -0.519 -0.173 RESID 105 (L): -3.916 -0.194 -1.294 -1.475 -2.038 -0.556 RESID 106 (L): -3.323 0.107 1.101 0.241 2.501 -0.408 RESID 107 (L): 2.954 0.130 ----- -0.494 0.197 0.019 RESID 108 (P): ----- 0.160 -0.342 -2.257 1.147 ----- DATA CS_STAT_INFO N RMS: 3.638 ppm Count: 94 Average Difference: 0.119 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 90 Average Difference: -0.014 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 95 Average Difference: -0.025 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 99 Average Difference: -0.157 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 91 Average Difference: -0.385 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 94 Average Difference: -0.209 +/- 0.559 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 175.637 -0.637 RESID 10 (H): CA 55.900 55.900 56.995 -1.095 RESID 10 (H): CB 29.900 29.900 30.529 -0.629 RESID 11 (M): N 120.400 120.400 123.860 -3.460 RESID 11 (M): HA 4.000 4.000 4.267 -0.267 RESID 11 (M): C 177.500 177.500 176.049 1.451 RESID 11 (M): CA 54.100 54.100 56.269 -2.169 RESID 11 (M): CB 31.500 31.500 33.447 -1.947 RESID 11 (M): H 7.800 7.800 7.946 -0.146 RESID 12 (S): N 118.600 118.600 114.150 4.450 RESID 12 (S): HA 3.860 3.860 4.014 -0.154 RESID 12 (S): C 173.900 173.900 174.897 -0.997 RESID 12 (S): CA 61.200 61.200 58.102 3.098 RESID 12 (S): CB 62.500 62.500 63.820 -1.320 RESID 12 (S): H 8.520 8.520 8.345 0.175 RESID 13 (W): N 113.400 113.400 121.030 -7.630 RESID 13 (W): HA 4.890 4.890 4.579 0.311 RESID 13 (W): C 176.000 176.000 176.631 -0.631 RESID 13 (W): CA 53.800 53.800 56.781 -2.981 RESID 13 (W): CB 30.100 30.100 29.536 0.564 RESID 13 (W): H 6.180 6.180 7.677 -1.497 RESID 14 (Y): N 123.200 123.200 124.648 -1.448 RESID 14 (Y): HA 5.570 5.570 5.208 0.362 RESID 14 (Y): C 174.700 174.700 174.624 0.076 RESID 14 (Y): CA 56.000 56.000 57.095 -1.095 RESID 14 (Y): CB 37.900 37.900 37.192 0.708 RESID 14 (Y): H 7.430 7.430 7.277 0.153 RESID 15 (H): N 126.900 126.900 128.823 -1.923 RESID 15 (H): HA 4.550 4.550 4.716 -0.166 RESID 15 (H): C 173.300 173.300 174.567 -1.267 RESID 15 (H): CA 53.100 53.100 54.544 -1.444 RESID 15 (H): CB 30.400 30.400 31.922 -1.522 RESID 15 (H): H 8.680 8.680 8.986 -0.306 RESID 16 (R): N 122.500 122.500 124.543 -2.043 RESID 16 (R): HA 3.950 3.950 4.165 -0.215 RESID 16 (R): C 176.100 176.100 175.790 0.310 RESID 16 (R): CA 57.300 57.300 56.804 0.496 RESID 16 (R): CB 30.100 30.100 30.994 -0.894 RESID 16 (R): H 7.740 7.740 8.120 -0.380 RESID 17 (D): N 119.100 119.100 120.201 -1.101 RESID 17 (D): HA 4.520 4.520 4.489 0.031 RESID 17 (D): C 174.900 174.900 176.962 -2.062 RESID 17 (D): CA 54.800 54.800 55.350 -0.550 RESID 17 (D): CB 39.900 39.900 40.162 -0.262 RESID 17 (D): H 8.900 8.900 8.635 0.265 RESID 18 (L): N 121.000 121.000 123.810 -2.810 RESID 18 (L): HA 4.510 4.510 4.161 0.349 RESID 18 (L): C 176.300 176.300 176.703 -0.403 RESID 18 (L): CA 54.500 54.500 55.590 -1.090 RESID 18 (L): CB 44.800 44.800 42.333 2.467 RESID 18 (L): H 7.280 7.280 7.682 -0.402 RESID 19 (S): N 123.400 123.400 109.605 13.795 RESID 19 (S): HA 4.440 4.440 4.261 0.179 RESID 19 (S): C 173.900 173.900 175.168 -1.268 RESID 19 (S): CA 57.700 57.700 57.789 -0.089 RESID 19 (S): CB 65.200 65.200 63.523 1.677 RESID 19 (S): H 8.650 8.650 7.762 0.888 RESID 20 (R): N 121.700 121.700 126.098 -4.398 RESID 20 (R): HA 3.710 3.710 4.081 -0.371 RESID 20 (R): C 178.200 178.200 178.322 -0.122 RESID 20 (R): CA 60.600 60.600 59.968 0.631 RESID 20 (R): CB 30.100 30.100 30.415 -0.315 RESID 20 (R): H 8.970 8.970 8.939 0.031 RESID 21 (A): N 119.900 119.900 121.204 -1.304 RESID 21 (A): HA 4.040 4.040 4.133 -0.093 RESID 21 (A): C 180.600 180.600 179.150 1.450 RESID 21 (A): CA 55.200 55.200 54.885 0.315 RESID 21 (A): CB 18.300 18.300 18.215 0.085 RESID 21 (A): H 8.670 8.670 8.393 0.277 RESID 22 (A): N 121.000 121.000 119.969 1.031 RESID 22 (A): HA 4.130 4.130 4.052 0.078 RESID 22 (A): C 180.900 180.900 179.047 1.853 RESID 22 (A): CA 54.700 54.700 53.988 0.712 RESID 22 (A): CB 19.000 19.000 18.362 0.638 RESID 22 (A): H 7.890 7.890 8.218 -0.328 RESID 23 (A): N 121.700 121.700 122.331 -0.631 RESID 23 (A): HA 3.880 3.880 4.109 -0.229 RESID 23 (A): C 178.700 178.700 179.557 -0.857 RESID 23 (A): CA 55.100 55.100 55.156 -0.056 RESID 23 (A): CB 19.200 19.200 18.722 0.478 RESID 23 (A): H 8.570 8.570 8.311 0.259 RESID 24 (E): N 116.500 116.500 118.459 -1.959 RESID 24 (E): HA 3.760 3.760 4.066 -0.306 RESID 24 (E): C 178.900 178.900 178.780 0.120 RESID 24 (E): CA 60.500 60.500 59.206 1.294 RESID 24 (E): CB 28.500 28.500 29.056 -0.556 RESID 24 (E): H 8.200 8.200 8.174 0.026 RESID 25 (E): N 120.000 120.000 120.812 -0.812 RESID 25 (E): HA 4.060 4.060 4.090 -0.030 RESID 25 (E): C 178.400 178.400 178.478 -0.078 RESID 25 (E): CA 59.400 59.400 58.979 0.421 RESID 25 (E): CB 29.500 29.500 29.933 -0.433 RESID 25 (E): H 7.690 7.690 7.773 -0.083 RESID 26 (L): N 120.200 120.200 121.212 -1.012 RESID 26 (L): HA 3.910 3.910 4.025 -0.115 RESID 26 (L): C 180.200 180.200 178.771 1.429 RESID 26 (L): CA 58.200 58.200 57.579 0.621 RESID 26 (L): CB 42.400 42.400 41.736 0.664 RESID 26 (L): H 7.840 7.840 7.806 0.034 RESID 27 (L): N 117.800 117.800 119.535 -1.735 RESID 27 (L): HA 3.980 3.980 3.860 0.120 RESID 27 (L): C 177.800 177.800 178.998 -1.198 RESID 27 (L): CA 57.600 57.600 58.132 -0.532 RESID 27 (L): CB 41.900 41.900 41.355 0.545 RESID 27 (L): H 7.960 7.960 8.006 -0.046 RESID 28 (A): N 120.600 120.600 119.995 0.605 RESID 28 (A): HA 3.900 3.900 4.021 -0.121 RESID 28 (A): C 180.900 180.900 179.235 1.665 RESID 28 (A): CA 55.200 55.200 54.864 0.336 RESID 28 (A): CB 17.900 17.900 18.526 -0.626 RESID 28 (A): H 8.160 8.160 7.735 0.425 RESID 29 (R): N 116.200 116.200 118.106 -1.906 RESID 29 (R): HA 3.960 3.960 4.189 -0.229 RESID 29 (R): C 178.000 178.000 178.231 -0.231 RESID 29 (R): CA 58.600 58.600 58.172 0.428 RESID 29 (R): CB 30.300 30.300 30.761 -0.461 RESID 29 (R): H 7.760 7.760 8.190 -0.430 RESID 30 (A): N 123.200 123.200 119.646 3.554 RESID 30 (A): HA 4.200 4.200 4.415 -0.215 RESID 30 (A): C 182.000 182.000 178.524 3.476 RESID 30 (A): CA 54.900 54.900 53.426 1.474 RESID 30 (A): CB 18.700 18.700 19.860 -1.161 RESID 30 (A): H 7.580 7.580 7.844 -0.264 RESID 31 (G): N 102.400 102.400 107.521 -5.121 RESID 31 (G): C 174.800 174.800 174.429 0.371 RESID 31 (G): CA 48.100 48.100 44.299 3.801 RESID 31 (G): H 7.690 7.690 7.823 -0.133 RESID 32 (R): N 121.100 121.100 122.671 -1.571 RESID 32 (R): HA 4.460 4.460 4.383 0.077 RESID 32 (R): C 176.500 176.500 175.178 1.322 RESID 32 (R): CA 55.400 55.400 56.239 -0.839 RESID 32 (R): CB 32.600 32.600 29.322 3.278 RESID 32 (R): H 7.040 7.040 8.430 -1.390 RESID 33 (D): N 126.100 126.100 114.479 11.621 RESID 33 (D): HA 4.770 4.770 4.600 0.170 RESID 33 (D): C 176.800 176.800 176.201 0.599 RESID 33 (D): CA 56.000 56.000 54.248 1.752 RESID 33 (D): CB 41.000 41.000 42.946 -1.946 RESID 33 (D): H 9.110 9.110 7.727 1.383 RESID 34 (G): N 109.400 109.400 109.471 -0.071 RESID 34 (G): C 175.800 175.800 174.748 1.052 RESID 34 (G): CA 46.000 46.000 46.366 -0.366 RESID 34 (G): H 9.440 9.440 8.698 0.742 RESID 35 (S): N 120.400 120.400 117.884 2.516 RESID 35 (S): HA 5.990 5.990 5.682 0.308 RESID 35 (S): C 173.400 173.400 173.790 -0.390 RESID 35 (S): CA 59.800 59.800 58.500 1.300 RESID 35 (S): CB 63.700 63.700 64.942 -1.242 RESID 35 (S): H 8.050 8.050 7.692 0.358 RESID 36 (F): N 122.000 122.000 116.724 5.276 RESID 36 (F): HA 6.040 6.040 5.863 0.177 RESID 36 (F): C 170.900 170.900 173.094 -2.194 RESID 36 (F): CA 56.300 56.300 56.316 -0.016 RESID 36 (F): CB 44.400 44.400 42.941 1.459 RESID 36 (F): H 8.730 8.730 8.598 0.132 RESID 37 (L): N 112.500 112.500 114.714 -2.214 RESID 37 (L): HA 5.050 5.050 4.893 0.157 RESID 37 (L): C 175.100 175.100 174.679 0.421 RESID 37 (L): CA 54.500 54.500 54.315 0.185 RESID 37 (L): CB 45.200 45.200 45.677 -0.477 RESID 37 (L): H 9.000 9.000 8.783 0.217 RESID 38 (V): N 120.200 120.200 120.821 -0.621 RESID 38 (V): HA 5.480 5.480 5.280 0.200 RESID 38 (V): C 173.600 173.600 175.813 -2.213 RESID 38 (V): CA 61.200 61.200 61.201 -0.001 RESID 38 (V): CB 35.200 35.200 34.109 1.091 RESID 38 (V): H 9.830 9.830 8.476 1.354 RESID 39 (R): N 124.000 124.000 124.589 -0.589 RESID 39 (R): HA 5.520 5.520 5.530 -0.010 RESID 39 (R): C 174.700 174.700 174.886 -0.186 RESID 39 (R): CA 52.800 52.800 52.958 -0.158 RESID 39 (R): CB 34.200 34.200 33.428 0.772 RESID 39 (R): H 9.240 9.240 9.357 -0.117 RESID 40 (D): N 122.800 122.800 120.005 2.795 RESID 40 (D): HA 4.950 4.950 5.066 -0.116 RESID 40 (D): C 176.500 176.500 176.176 0.324 RESID 40 (D): CA 55.900 55.900 54.123 1.777 RESID 40 (D): CB 40.900 40.900 42.163 -1.263 RESID 40 (D): H 9.060 9.060 8.607 0.453 RESID 41 (S): N 113.600 113.600 118.820 -5.220 RESID 41 (S): HA 4.200 4.200 4.380 -0.180 RESID 41 (S): C 175.700 175.700 174.874 0.826 RESID 41 (S): CA 58.400 58.400 58.560 -0.160 RESID 41 (S): CB 63.900 63.900 63.906 -0.006 RESID 41 (S): H 7.870 7.870 8.386 -0.516 RESID 42 (E): N 127.200 127.200 125.138 2.062 RESID 42 (E): HA 4.390 4.390 4.448 -0.058 RESID 42 (E): C 176.500 176.500 177.768 -1.268 RESID 42 (E): CA 57.700 57.700 57.491 0.209 RESID 42 (E): CB 29.500 29.500 30.081 -0.581 RESID 42 (E): H 9.600 9.600 8.943 0.657 RESID 43 (S): N 113.400 113.400 115.029 -1.629 RESID 43 (S): HA 4.590 4.590 4.298 0.292 RESID 43 (S): C 174.000 174.000 175.326 -1.326 RESID 43 (S): CA 59.400 59.400 60.252 -0.852 RESID 43 (S): CB 65.100 65.100 63.750 1.350 RESID 43 (S): H 8.110 8.110 8.324 -0.214 RESID 44 (V): N 123.200 123.200 121.669 1.531 RESID 44 (V): HA 4.140 4.140 4.176 -0.036 RESID 44 (V): C 174.800 174.800 174.186 0.614 RESID 44 (V): CA 61.700 61.700 61.147 0.553 RESID 44 (V): CB 33.700 33.700 34.074 -0.374 RESID 44 (V): H 7.620 7.620 7.455 0.165 RESID 45 (A): N 130.900 130.900 130.364 0.536 RESID 45 (A): HA 4.150 4.150 4.289 -0.139 RESID 45 (A): C 178.700 178.700 178.620 0.080 RESID 45 (A): CA 53.700 53.700 53.323 0.377 RESID 45 (A): CB 18.100 18.100 18.863 -0.763 RESID 45 (A): H 8.480 8.480 8.549 -0.069 RESID 46 (G): N 111.400 111.400 110.196 1.204 RESID 46 (G): C 171.700 171.700 173.658 -1.958 RESID 46 (G): CA 45.400 45.400 44.609 0.791 RESID 46 (G): H 8.600 8.600 8.494 0.106 RESID 47 (A): N 117.600 117.600 122.469 -4.869 RESID 47 (A): HA 4.880 4.880 4.277 0.603 RESID 47 (A): C 177.200 177.200 175.001 2.199 RESID 47 (A): CA 49.800 49.800 50.713 -0.913 RESID 47 (A): CB 21.700 21.700 21.273 0.427 RESID 47 (A): H 7.340 7.340 7.229 0.111 RESID 48 (F): N 117.100 117.100 116.293 0.807 RESID 48 (F): HA 5.370 5.370 5.491 -0.121 RESID 48 (F): C 174.100 174.100 174.056 0.044 RESID 48 (F): CA 56.500 56.500 56.216 0.284 RESID 48 (F): CB 43.900 43.900 43.974 -0.073 RESID 48 (F): H 9.160 9.160 8.657 0.503 RESID 49 (A): N 125.600 125.600 120.339 5.261 RESID 49 (A): HA 5.190 5.190 5.150 0.040 RESID 49 (A): C 174.900 174.900 174.944 -0.044 RESID 49 (A): CA 51.200 51.200 50.549 0.651 RESID 49 (A): CB 20.400 20.400 22.866 -2.466 RESID 49 (A): H 9.630 9.630 9.162 0.468 RESID 50 (L): N 127.100 127.100 122.665 4.435 RESID 50 (L): HA 5.070 5.070 5.530 -0.460 RESID 50 (L): C 174.500 174.500 175.150 -0.650 RESID 50 (L): CA 54.000 54.000 53.849 0.151 RESID 50 (L): CB 43.900 43.900 45.738 -1.838 RESID 50 (L): H 9.350 9.350 8.466 0.884 RESID 51 (C): N 127.300 127.300 128.015 -0.715 RESID 51 (C): HA 5.410 5.410 5.145 0.265 RESID 51 (C): C 173.000 173.000 173.738 -0.738 RESID 51 (C): CA 57.200 57.200 56.680 0.520 RESID 51 (C): CB 30.400 30.400 27.680 2.720 RESID 51 (C): H 9.300 9.300 9.260 0.040 RESID 52 (V): N 123.100 123.100 125.222 -2.122 RESID 52 (V): HA 5.160 5.160 5.014 0.146 RESID 52 (V): C 173.800 173.800 174.152 -0.352 RESID 52 (V): CA 59.900 59.900 60.837 -0.937 RESID 52 (V): CB 36.300 36.300 34.984 1.316 RESID 52 (V): H 9.460 9.460 8.855 0.605 RESID 53 (L): N 130.700 130.700 128.894 1.806 RESID 53 (L): HA 4.980 4.980 5.274 -0.294 RESID 53 (L): C 175.200 175.200 174.073 1.127 RESID 53 (L): CA 54.000 54.000 53.634 0.366 RESID 53 (L): CB 45.300 45.300 45.153 0.147 RESID 53 (L): H 9.320 9.320 8.944 0.376 RESID 54 (Y): N 125.700 125.700 126.610 -0.910 RESID 54 (Y): HA 4.910 4.910 4.853 0.057 RESID 54 (Y): C 175.400 175.400 174.811 0.589 RESID 54 (Y): CA 58.700 58.700 57.483 1.217 RESID 54 (Y): CB 41.700 41.700 41.304 0.396 RESID 54 (Y): H 9.260 9.260 8.700 0.560 RESID 55 (Q): N 129.900 129.900 127.265 2.635 RESID 55 (Q): HA 3.700 3.700 3.827 -0.127 RESID 55 (Q): C 175.900 175.900 175.358 0.542 RESID 55 (Q): CA 56.700 56.700 56.985 -0.285 RESID 55 (Q): CB 25.600 25.600 26.562 -0.962 RESID 55 (Q): H 9.750 9.750 8.624 1.126 RESID 56 (K): N 107.600 107.600 114.469 -6.869 RESID 56 (K): HA 3.440 3.440 3.860 -0.420 RESID 56 (K): C 174.800 174.800 174.921 -0.121 RESID 56 (K): CA 58.400 58.400 57.753 0.647 RESID 56 (K): CB 29.800 29.800 32.206 -2.406 RESID 56 (K): H 8.920 8.920 8.616 0.304 RESID 57 (H): N 118.200 118.200 119.240 -1.040 RESID 57 (H): HA 4.900 4.900 4.772 0.128 RESID 57 (H): C 173.400 173.400 173.813 -0.413 RESID 57 (H): CA 54.300 54.300 54.830 -0.530 RESID 57 (H): CB 31.900 31.900 30.662 1.238 RESID 57 (H): H 7.980 7.980 7.661 0.319 RESID 58 (V): N 124.500 124.500 128.255 -3.755 RESID 58 (V): HA 4.340 4.340 4.782 -0.442 RESID 58 (V): C 175.700 175.700 175.626 0.074 RESID 58 (V): CA 63.100 63.100 62.263 0.837 RESID 58 (V): CB 32.000 32.000 32.695 -0.695 RESID 58 (V): H 8.800 8.800 8.374 0.426 RESID 59 (H): N 132.200 132.200 127.949 4.251 RESID 59 (H): HA 4.520 4.520 4.846 -0.326 RESID 59 (H): C 174.100 174.100 173.723 0.377 RESID 59 (H): CA 55.700 55.700 54.825 0.875 RESID 59 (H): CB 32.200 32.200 32.737 -0.537 RESID 59 (H): H 9.830 9.830 9.292 0.538 RESID 60 (T): N 119.300 119.300 123.747 -4.447 RESID 60 (T): HA 5.280 5.280 5.336 -0.056 RESID 60 (T): C 173.700 173.700 173.569 0.131 RESID 60 (T): CA 62.100 62.100 61.320 0.780 RESID 60 (T): CB 70.300 70.300 70.280 0.020 RESID 60 (T): H 8.420 8.420 8.315 0.105 RESID 61 (Y): N 127.000 127.000 125.206 1.794 RESID 61 (Y): HA 4.800 4.800 4.879 -0.079 RESID 61 (Y): C 175.000 175.000 175.498 -0.498 RESID 61 (Y): CA 56.500 56.500 57.511 -1.010 RESID 61 (Y): CB 40.900 40.900 41.227 -0.327 RESID 61 (Y): H 9.810 9.810 9.148 0.662 RESID 62 (R): N 124.200 124.200 119.424 4.776 RESID 62 (R): HA 4.710 4.710 5.050 -0.340 RESID 62 (R): C 175.000 175.000 175.230 -0.230 RESID 62 (R): CA 56.900 56.900 55.616 1.284 RESID 62 (R): CB 31.500 31.500 33.116 -1.616 RESID 62 (R): H 9.240 9.240 9.035 0.205 RESID 63 (I): N 124.100 124.100 121.175 2.925 RESID 63 (I): HA 4.760 4.760 4.420 0.340 RESID 63 (I): C 174.900 174.900 173.994 0.906 RESID 63 (I): CA 60.500 60.500 61.179 -0.680 RESID 63 (I): CB 39.600 39.600 39.991 -0.391 RESID 63 (I): H 8.810 8.810 8.276 0.534 RESID 64 (L): N 126.200 126.200 127.600 -1.400 RESID 64 (L): HA 5.200 5.200 4.999 0.201 RESID 64 (L): CA 51.600 51.600 51.616 -0.016 RESID 64 (L): CB 44.200 44.200 41.591 2.609 RESID 64 (L): H 8.660 8.660 8.631 0.029 RESID 65 (P): HA 5.230 5.230 4.340 0.890 RESID 65 (P): C 177.000 177.000 176.961 0.039 RESID 65 (P): CA 62.500 62.500 64.639 -2.139 RESID 65 (P): CB 32.300 32.300 32.145 0.154 RESID 66 (D): N 124.500 124.500 117.262 7.238 RESID 66 (D): HA 4.900 4.900 4.430 0.470 RESID 66 (D): C 177.200 177.200 176.454 0.746 RESID 66 (D): CA 52.600 52.600 55.234 -2.634 RESID 66 (D): CB 43.000 43.000 40.202 2.798 RESID 66 (D): H 8.650 8.650 8.617 0.033 RESID 67 (G): N 108.300 108.300 110.486 -2.186 RESID 67 (G): C 174.700 174.700 173.424 1.276 RESID 67 (G): CA 45.900 45.900 45.415 0.485 RESID 67 (G): H 8.420 8.420 8.277 0.143 RESID 68 (E): N 120.300 120.300 118.494 1.806 RESID 68 (E): HA 4.340 4.340 4.219 0.121 RESID 68 (E): C 176.100 176.100 175.075 1.025 RESID 68 (E): CA 56.800 56.800 56.684 0.116 RESID 68 (E): CB 30.300 30.300 30.070 0.230 RESID 68 (E): H 8.580 8.580 8.768 -0.188 RESID 69 (D): N 115.000 115.000 118.694 -3.694 RESID 69 (D): HA 4.520 4.520 4.635 -0.115 RESID 69 (D): C 175.500 175.500 174.963 0.537 RESID 69 (D): CA 55.900 55.900 53.544 2.356 RESID 69 (D): CB 40.600 40.600 40.995 -0.395 RESID 69 (D): H 8.360 8.360 8.242 0.118 RESID 70 (F): N 117.200 117.200 118.967 -1.767 RESID 70 (F): HA 4.990 4.990 4.816 0.174 RESID 70 (F): C 175.700 175.700 174.941 0.759 RESID 70 (F): CA 57.600 57.600 56.365 1.235 RESID 70 (F): CB 41.700 41.700 41.897 -0.197 RESID 70 (F): H 8.120 8.120 7.456 0.664 RESID 71 (L): N 120.900 120.900 117.541 3.359 RESID 71 (L): HA 4.950 4.950 5.464 -0.514 RESID 71 (L): C 175.900 175.900 175.535 0.365 RESID 71 (L): CA 53.900 53.900 53.432 0.468 RESID 71 (L): CB 45.700 45.700 44.239 1.461 RESID 71 (L): H 9.330 9.330 8.909 0.421 RESID 72 (A): N 121.500 121.500 127.533 -6.033 RESID 72 (A): HA 5.210 5.210 4.856 0.354 RESID 72 (A): C 176.900 176.900 176.265 0.635 RESID 72 (A): CA 51.500 51.500 50.581 0.919 RESID 72 (A): CB 23.000 23.000 19.691 3.309 RESID 72 (A): H 8.670 8.670 8.755 -0.085 RESID 73 (V): N 122.700 122.700 124.631 -1.931 RESID 73 (V): HA 4.580 4.580 4.236 0.344 RESID 73 (V): C 175.100 175.100 176.508 -1.408 RESID 73 (V): CA 61.800 61.800 62.156 -0.356 RESID 73 (V): CB 33.800 33.800 33.044 0.756 RESID 73 (V): H 9.310 9.310 7.980 1.330 RESID 74 (Q): N 128.600 128.600 127.085 1.515 RESID 74 (Q): HA 4.710 4.710 4.672 0.038 RESID 74 (Q): C 175.900 175.900 175.669 0.231 RESID 74 (Q): CA 55.100 55.100 53.968 1.132 RESID 74 (Q): CB 29.700 29.700 27.642 2.058 RESID 74 (Q): H 9.090 9.090 8.524 0.566 RESID 75 (T): N 117.700 117.700 117.083 0.617 RESID 75 (T): HA 4.490 4.490 4.527 -0.037 RESID 75 (T): C 174.700 174.700 174.452 0.248 RESID 75 (T): CA 62.200 62.200 62.032 0.168 RESID 75 (T): CB 69.800 69.800 69.474 0.326 RESID 75 (T): H 8.510 8.510 7.998 0.512 RESID 76 (S): N 115.300 115.300 117.258 -1.958 RESID 76 (S): HA 4.540 4.540 4.376 0.164 RESID 76 (S): C 174.200 174.200 174.605 -0.405 RESID 76 (S): CA 58.600 58.600 59.192 -0.592 RESID 76 (S): CB 64.200 64.200 63.002 1.198 RESID 76 (S): H 8.250 8.250 8.860 -0.610 RESID 77 (Q): N 120.500 120.500 127.968 -7.468 RESID 77 (Q): HA 4.220 4.220 4.147 0.073 RESID 77 (Q): C 176.900 176.900 176.636 0.264 RESID 77 (Q): CA 57.300 57.300 57.157 0.143 RESID 77 (Q): CB 28.900 28.900 27.489 1.411 RESID 77 (Q): H 8.510 8.510 8.827 -0.317 RESID 78 (G): N 110.300 110.300 111.114 -0.814 RESID 78 (G): C 173.800 173.800 173.373 0.427 RESID 78 (G): CA 45.500 45.500 45.063 0.437 RESID 78 (G): H 8.610 8.610 8.575 0.035 RESID 79 (V): N 119.500 119.500 119.459 0.041 RESID 79 (V): HA 4.550 4.550 4.688 -0.138 RESID 79 (V): CA 59.500 59.500 58.484 1.016 RESID 79 (V): CB 32.800 32.800 32.416 0.384 RESID 79 (V): H 7.400 7.400 7.704 -0.304 RESID 80 (P): HA 4.420 4.420 4.419 0.001 RESID 80 (P): C 176.900 176.900 176.272 0.628 RESID 80 (P): CA 63.300 63.300 62.837 0.463 RESID 80 (P): CB 32.300 32.300 32.210 0.090 RESID 81 (V): N 121.600 121.600 123.395 -1.795 RESID 81 (V): HA 4.040 4.040 3.905 0.135 RESID 81 (V): C 175.800 175.800 176.350 -0.550 RESID 81 (V): CA 63.000 63.000 62.831 0.169 RESID 81 (V): CB 32.800 32.800 32.043 0.757 RESID 81 (V): H 8.390 8.390 8.237 0.153 RESID 82 (R): N 125.400 125.400 129.893 -4.493 RESID 82 (R): HA 4.450 4.450 4.520 -0.070 RESID 82 (R): C 173.900 173.900 174.293 -0.393 RESID 82 (R): CA 55.000 55.000 54.352 0.648 RESID 82 (R): CB 32.300 32.300 32.372 -0.072 RESID 82 (R): H 8.170 8.170 8.143 0.027 RESID 83 (R): N 121.200 121.200 123.181 -1.981 RESID 83 (R): HA 5.330 5.330 4.588 0.742 RESID 83 (R): C 175.600 175.600 174.840 0.760 RESID 83 (R): CA 54.500 54.500 54.791 -0.291 RESID 83 (R): CB 33.500 33.500 31.266 2.234 RESID 83 (R): H 8.060 8.060 8.195 -0.135 RESID 84 (F): N 118.600 118.600 117.835 0.765 RESID 84 (F): HA 4.950 4.950 4.840 0.110 RESID 84 (F): C 175.200 175.200 175.971 -0.771 RESID 84 (F): CA 57.100 57.100 56.735 0.365 RESID 84 (F): CB 44.500 44.500 43.129 1.371 RESID 84 (F): H 9.320 9.320 8.675 0.645 RESID 85 (Q): N 120.800 120.800 119.459 1.341 RESID 85 (Q): HA 4.050 4.050 4.802 -0.752 RESID 85 (Q): C 176.000 176.000 176.347 -0.347 RESID 85 (Q): CA 58.400 58.400 57.335 1.065 RESID 85 (Q): CB 30.300 30.300 30.393 -0.093 RESID 85 (Q): H 9.660 9.660 9.178 0.482 RESID 86 (T): N 103.000 103.000 113.617 -10.617 RESID 86 (T): HA 4.810 4.810 4.554 0.256 RESID 86 (T): C 174.500 174.500 174.359 0.141 RESID 86 (T): CA 58.700 58.700 60.330 -1.630 RESID 86 (T): CB 73.400 73.400 71.082 2.318 RESID 86 (T): H 7.260 7.260 7.858 -0.598 RESID 87 (L): N 122.200 122.200 124.674 -2.474 RESID 87 (L): HA 3.830 3.830 3.900 -0.070 RESID 87 (L): C 178.600 178.600 177.923 0.677 RESID 87 (L): CA 57.100 57.100 56.996 0.104 RESID 87 (L): CB 42.400 42.400 41.971 0.429 RESID 87 (L): H 9.150 9.150 8.677 0.473 RESID 88 (G): N 105.200 105.200 105.767 -0.567 RESID 88 (G): C 176.900 176.900 175.780 1.120 RESID 88 (G): CA 47.400 47.400 47.060 0.340 RESID 88 (G): H 8.870 8.870 7.840 1.030 RESID 89 (E): N 122.000 122.000 120.604 1.396 RESID 89 (E): HA 3.930 3.930 3.969 -0.039 RESID 89 (E): C 177.600 177.600 178.487 -0.887 RESID 89 (E): CA 58.900 58.900 58.199 0.701 RESID 89 (E): CB 31.000 31.000 29.363 1.637 RESID 89 (E): H 7.670 7.670 7.622 0.048 RESID 90 (L): N 122.300 122.300 120.298 2.002 RESID 90 (L): HA 2.430 2.430 2.517 -0.087 RESID 90 (L): C 177.200 177.200 177.752 -0.552 RESID 90 (L): CA 58.700 58.700 56.720 1.980 RESID 90 (L): CB 42.100 42.100 41.260 0.841 RESID 90 (L): H 6.880 6.880 6.622 0.258 RESID 91 (I): N 118.800 118.800 117.620 1.180 RESID 91 (I): HA 3.110 3.110 3.505 -0.395 RESID 91 (I): C 177.700 177.700 178.192 -0.492 RESID 91 (I): CA 61.400 61.400 62.186 -0.786 RESID 91 (I): CB 35.400 35.400 36.358 -0.958 RESID 91 (I): H 7.880 7.880 7.238 0.642 RESID 92 (G): N 103.900 103.900 108.128 -4.228 RESID 92 (G): C 176.400 176.400 175.534 0.866 RESID 92 (G): CA 46.800 46.800 46.678 0.122 RESID 92 (G): H 7.570 7.570 7.459 0.111 RESID 93 (L): N 123.200 123.200 121.580 1.620 RESID 93 (L): HA 4.080 4.080 4.214 -0.134 RESID 93 (L): C 179.100 179.100 178.669 0.431 RESID 93 (L): CA 57.400 57.400 57.389 0.011 RESID 93 (L): CB 40.800 40.800 42.872 -2.072 RESID 93 (L): H 7.360 7.360 7.510 -0.150 RESID 94 (Y): N 114.000 114.000 116.997 -2.997 RESID 94 (Y): HA 4.230 4.230 4.383 -0.153 RESID 94 (Y): C 175.600 175.600 177.051 -1.451 RESID 94 (Y): CA 60.200 60.200 57.538 2.662 RESID 94 (Y): CB 36.600 36.600 36.940 -0.340 RESID 94 (Y): H 7.380 7.380 7.840 -0.460 RESID 95 (A): N 123.100 123.100 119.838 3.262 RESID 95 (A): HA 4.360 4.360 4.220 0.140 RESID 95 (A): C 177.300 177.300 177.215 0.085 RESID 95 (A): CA 53.900 53.900 52.166 1.734 RESID 95 (A): CB 19.000 19.000 18.443 0.557 RESID 95 (A): H 7.330 7.330 7.234 0.096 RESID 96 (Q): N 116.500 116.500 119.329 -2.829 RESID 96 (Q): HA 4.540 4.540 4.620 -0.080 RESID 96 (Q): CA 53.000 53.000 52.958 0.042 RESID 96 (Q): CB 28.600 28.600 28.830 -0.230 RESID 96 (Q): H 7.620 7.620 7.244 0.376 RESID 97 (P): HA 4.240 4.240 4.310 -0.070 RESID 97 (P): C 176.800 176.800 177.239 -0.439 RESID 97 (P): CA 62.800 62.800 62.972 -0.172 RESID 97 (P): CB 32.800 32.800 32.264 0.536 RESID 98 (N): N 114.900 114.900 116.451 -1.551 RESID 98 (N): HA 4.480 4.480 4.290 0.190 RESID 98 (N): C 175.100 175.100 174.641 0.459 RESID 98 (N): CA 54.300 54.300 54.481 -0.181 RESID 98 (N): CB 36.900 36.900 37.508 -0.608 RESID 98 (N): H 8.960 8.960 8.765 0.195 RESID 99 (Q): N 115.400 115.400 116.501 -1.101 RESID 99 (Q): HA 4.500 4.500 4.315 0.185 RESID 99 (Q): C 176.100 176.100 176.012 0.088 RESID 99 (Q): CA 54.300 54.300 54.909 -0.609 RESID 99 (Q): CB 29.600 29.600 28.942 0.658 RESID 99 (Q): H 8.610 8.610 8.309 0.301 RESID 100 (G): N 107.400 107.400 107.007 0.393 RESID 100 (G): C 174.600 174.600 173.999 0.601 RESID 100 (G): CA 45.400 45.400 45.134 0.266 RESID 100 (G): H 8.460 8.460 8.038 0.422 RESID 101 (L): N 118.400 118.400 121.570 -3.170 RESID 101 (L): HA 4.380 4.380 4.422 -0.042 RESID 101 (L): C 178.000 178.000 178.523 -0.523 RESID 101 (L): CA 52.900 52.900 54.839 -1.939 RESID 101 (L): CB 42.400 42.400 42.421 -0.021 RESID 101 (L): H 8.020 8.020 7.665 0.355 RESID 102 (V): N 114.700 114.700 118.642 -3.942 RESID 102 (V): HA 3.590 3.590 4.081 -0.491 RESID 102 (V): C 173.600 173.600 175.854 -2.254 RESID 102 (V): CA 63.600 63.600 61.248 2.352 RESID 102 (V): CB 31.100 31.100 30.029 1.071 RESID 102 (V): H 7.260 7.260 8.409 -1.149 RESID 103 (C): N 112.400 112.400 122.829 -10.429 RESID 103 (C): HA 4.240 4.240 3.791 0.449 RESID 103 (C): C 170.600 170.600 173.546 -2.946 RESID 103 (C): CA 56.100 56.100 59.472 -3.372 RESID 103 (C): CB 29.600 29.600 25.178 4.421 RESID 103 (C): H 6.920 6.920 8.066 -1.146 RESID 104 (A): N 119.600 119.600 116.754 2.846 RESID 104 (A): HA 4.210 4.210 4.069 0.141 RESID 104 (A): C 176.300 176.300 176.123 0.177 RESID 104 (A): CA 51.600 51.600 52.353 -0.753 RESID 104 (A): CB 19.400 19.400 18.456 0.944 RESID 104 (A): H 7.840 7.840 7.424 0.416 RESID 105 (L): N 117.100 117.100 120.357 -3.257 RESID 105 (L): HA 3.780 3.780 4.003 -0.223 RESID 105 (L): C 175.400 175.400 176.824 -1.424 RESID 105 (L): CA 53.600 53.600 55.400 -1.800 RESID 105 (L): CB 37.400 37.400 39.902 -2.502 RESID 105 (L): H 7.610 7.610 7.928 -0.318 RESID 106 (L): N 124.700 124.700 126.089 -1.389 RESID 106 (L): HA 4.600 4.600 4.566 0.034 RESID 106 (L): C 177.600 177.600 177.308 0.292 RESID 106 (L): CA 56.300 56.300 55.893 0.407 RESID 106 (L): CB 46.000 46.000 43.082 2.918 RESID 106 (L): H 8.160 8.160 8.538 -0.378 RESID 107 (L): N 121.400 121.400 119.294 2.106 RESID 107 (L): HA 5.110 5.110 4.969 0.141 RESID 107 (L): CA 51.700 51.700 52.227 -0.527 RESID 107 (L): CB 44.600 44.600 43.163 1.437 RESID 107 (L): H 7.930 7.930 7.852 0.078 RESID 108 (P): HA 3.430 3.430 3.772 -0.342 RESID 108 (P): C 176.500 176.500 175.944 0.556 RESID 108 (P): CA 62.400 62.400 62.224 0.176 RESID 108 (P): CB 32.800 32.800 31.822 0.978 N HA C CA CB H RESID 11 (M): -3.460 -0.267 1.451 -2.169 -1.947 -0.146 RESID 12 (S): 4.450 -0.154 -0.997 3.098 -1.320 0.175 RESID 13 (W): -7.630 0.311 -0.631 -2.981 0.564 -1.497 RESID 14 (Y): -1.448 0.362 0.076 -1.095 0.708 0.153 RESID 15 (H): -1.923 -0.166 -1.267 -1.444 -1.522 -0.306 RESID 16 (R): -2.043 -0.215 0.310 0.496 -0.894 -0.380 RESID 17 (D): -1.101 0.031 -2.062 -0.550 -0.262 0.265 RESID 18 (L): -2.810 0.349 -0.403 -1.090 2.467 -0.402 RESID 19 (S): 13.795 0.179 -1.268 -0.089 1.677 0.888 RESID 20 (R): -4.398 -0.371 -0.122 0.631 -0.315 0.031 RESID 21 (A): -1.304 -0.093 1.450 0.315 0.085 0.277 RESID 22 (A): 1.031 0.078 1.853 0.712 0.638 -0.328 RESID 23 (A): -0.631 -0.229 -0.857 -0.056 0.478 0.259 RESID 24 (E): -1.959 -0.306 0.120 1.294 -0.556 0.026 RESID 25 (E): -0.812 -0.030 -0.078 0.421 -0.433 -0.083 RESID 26 (L): -1.012 -0.115 1.429 0.621 0.664 0.034 RESID 27 (L): -1.735 0.120 -1.198 -0.532 0.545 -0.046 RESID 28 (A): 0.605 -0.121 1.665 0.336 -0.626 0.425 RESID 29 (R): -1.906 -0.229 -0.231 0.428 -0.461 -0.430 RESID 30 (A): 3.554 -0.215 3.476 1.474 -1.161 -0.264 RESID 31 (G): -5.121 ----- 0.371 3.801 ----- -0.133 RESID 32 (R): -1.571 0.077 1.322 -0.839 3.278 -1.390 RESID 33 (D): 11.621 0.170 0.599 1.752 -1.946 1.383 RESID 34 (G): -0.071 ----- 1.052 -0.366 ----- 0.742 RESID 35 (S): 2.516 0.308 -0.390 1.300 -1.242 0.358 RESID 36 (F): 5.276 0.177 -2.194 -0.016 1.459 0.132 RESID 37 (L): -2.214 0.157 0.421 0.185 -0.477 0.217 RESID 38 (V): -0.621 0.200 -2.213 -0.001 1.091 1.354 RESID 39 (R): -0.589 -0.010 -0.186 -0.158 0.772 -0.117 RESID 40 (D): 2.795 -0.116 0.324 1.777 -1.263 0.453 RESID 41 (S): -5.220 -0.180 0.826 -0.160 -0.006 -0.516 RESID 42 (E): 2.062 -0.058 -1.268 0.209 -0.581 0.657 RESID 43 (S): -1.629 0.292 -1.326 -0.852 1.350 -0.214 RESID 44 (V): 1.531 -0.036 0.614 0.553 -0.374 0.165 RESID 45 (A): 0.536 -0.139 0.080 0.377 -0.763 -0.069 RESID 46 (G): 1.204 ----- -1.958 0.791 ----- 0.106 RESID 47 (A): -4.869 0.603 2.199 -0.913 0.427 0.111 RESID 48 (F): 0.807 -0.121 0.044 0.284 -0.073 0.503 RESID 49 (A): 5.261 0.040 -0.044 0.651 -2.466 0.468 RESID 50 (L): 4.435 -0.460 -0.650 0.151 -1.838 0.884 RESID 51 (C): -0.715 0.265 -0.738 0.520 2.720 0.040 RESID 52 (V): -2.122 0.146 -0.352 -0.937 1.316 0.605 RESID 53 (L): 1.806 -0.294 1.127 0.366 0.147 0.376 RESID 54 (Y): -0.910 0.057 0.589 1.217 0.396 0.560 RESID 55 (Q): 2.635 -0.127 0.542 -0.285 -0.962 1.126 RESID 56 (K): -6.869 -0.420 -0.121 0.647 -2.406 0.304 RESID 57 (H): -1.040 0.128 -0.413 -0.530 1.238 0.319 RESID 58 (V): -3.755 -0.442 0.074 0.837 -0.695 0.426 RESID 59 (H): 4.251 -0.326 0.377 0.875 -0.537 0.538 RESID 60 (T): -4.447 -0.056 0.131 0.780 0.020 0.105 RESID 61 (Y): 1.794 -0.079 -0.498 -1.010 -0.327 0.662 RESID 62 (R): 4.776 -0.340 -0.230 1.284 -1.616 0.205 RESID 63 (I): 2.925 0.340 0.906 -0.680 -0.391 0.534 RESID 64 (L): -1.400 0.201 ----- -0.016 2.609 0.029 RESID 65 (P): ----- 0.890 0.039 -2.139 0.154 ----- RESID 66 (D): 7.238 0.470 0.746 -2.634 2.798 0.033 RESID 67 (G): -2.186 ----- 1.276 0.485 ----- 0.143 RESID 68 (E): 1.806 0.121 1.025 0.116 0.230 -0.188 RESID 69 (D): -3.694 -0.115 0.537 2.356 -0.395 0.118 RESID 70 (F): -1.767 0.174 0.759 1.235 -0.197 0.664 RESID 71 (L): 3.359 -0.514 0.365 0.468 1.461 0.421 RESID 72 (A): -6.033 0.354 0.635 0.919 3.309 -0.085 RESID 73 (V): -1.931 0.344 -1.408 -0.356 0.756 1.330 RESID 74 (Q): 1.515 0.038 0.231 1.132 2.058 0.566 RESID 75 (T): 0.617 -0.037 0.248 0.168 0.326 0.512 RESID 76 (S): -1.958 0.164 -0.405 -0.592 1.198 -0.610 RESID 77 (Q): -7.468 0.073 0.264 0.143 1.411 -0.317 RESID 78 (G): -0.814 ----- 0.427 0.437 ----- 0.035 RESID 79 (V): 0.041 -0.138 ----- 1.016 0.384 -0.304 RESID 80 (P): ----- 0.001 0.628 0.463 0.090 ----- RESID 81 (V): -1.795 0.135 -0.550 0.169 0.757 0.153 RESID 82 (R): -4.493 -0.070 -0.393 0.648 -0.072 0.027 RESID 83 (R): -1.981 0.742 0.760 -0.291 2.234 -0.135 RESID 84 (F): 0.765 0.110 -0.771 0.365 1.371 0.645 RESID 85 (Q): 1.341 -0.752 -0.347 1.065 -0.093 0.482 RESID 86 (T): -10.617 0.256 0.141 -1.630 2.318 -0.598 RESID 87 (L): -2.474 -0.070 0.677 0.104 0.429 0.473 RESID 88 (G): -0.567 ----- 1.120 0.340 ----- 1.030 RESID 89 (E): 1.396 -0.039 -0.887 0.701 1.637 0.048 RESID 90 (L): 2.002 -0.087 -0.552 1.980 0.841 0.258 RESID 91 (I): 1.180 -0.395 -0.492 -0.786 -0.958 0.642 RESID 92 (G): -4.228 ----- 0.866 0.122 ----- 0.111 RESID 93 (L): 1.620 -0.134 0.431 0.011 -2.072 -0.150 RESID 94 (Y): -2.997 -0.153 -1.451 2.662 -0.340 -0.460 RESID 95 (A): 3.262 0.140 0.085 1.734 0.557 0.096 RESID 96 (Q): -2.829 -0.080 ----- 0.042 -0.230 0.376 RESID 97 (P): ----- -0.070 -0.439 -0.172 0.536 ----- RESID 98 (N): -1.551 0.190 0.459 -0.181 -0.608 0.195 RESID 99 (Q): -1.101 0.185 0.088 -0.609 0.658 0.301 RESID 100 (G): 0.393 ----- 0.601 0.266 ----- 0.422 RESID 101 (L): -3.170 -0.042 -0.523 -1.939 -0.021 0.355 RESID 102 (V): -3.942 -0.491 -2.254 2.352 1.071 -1.149 RESID 103 (C): -10.429 0.449 -2.946 -3.372 4.421 -1.146 RESID 104 (A): 2.846 0.141 0.177 -0.753 0.944 0.416 RESID 105 (L): -3.257 -0.223 -1.424 -1.800 -2.502 -0.318 RESID 106 (L): -1.389 0.034 0.292 0.407 2.918 -0.378 RESID 107 (L): 2.106 0.141 ----- -0.527 1.437 0.078 RESID 108 (P): ----- -0.342 0.556 0.176 0.978 ----- DATA CS_STAT_INFO N RMS: 3.832 ppm Count: 94 Average Difference: 0.520 +/- 3.817 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 90 Average Difference: -0.003 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 95 Average Difference: 0.003 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 99 Average Difference: -0.148 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 91 Average Difference: -0.290 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 94 Average Difference: -0.145 +/- 0.517 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.593 0.407 RESID 10 (H): CA 55.900 55.900 56.036 -0.136 RESID 10 (H): CB 29.900 29.900 29.924 -0.024 RESID 11 (M): N 120.400 120.400 128.085 -7.685 RESID 11 (M): HA 4.000 4.000 4.423 -0.423 RESID 11 (M): C 177.500 177.500 175.149 2.351 RESID 11 (M): CA 54.100 54.100 54.507 -0.407 RESID 11 (M): CB 31.500 31.500 30.288 1.212 RESID 11 (M): H 7.800 7.800 8.550 -0.750 RESID 12 (S): N 118.600 118.600 118.164 0.436 RESID 12 (S): HA 3.860 3.860 4.299 -0.439 RESID 12 (S): C 173.900 173.900 174.092 -0.192 RESID 12 (S): CA 61.200 61.200 58.034 3.166 RESID 12 (S): CB 62.500 62.500 64.543 -2.043 RESID 12 (S): H 8.520 8.520 8.235 0.285 RESID 13 (W): N 113.400 113.400 120.634 -7.234 RESID 13 (W): HA 4.890 4.890 4.589 0.301 RESID 13 (W): C 176.000 176.000 174.668 1.332 RESID 13 (W): CA 53.800 53.800 57.004 -3.204 RESID 13 (W): CB 30.100 30.100 29.295 0.805 RESID 13 (W): H 6.180 6.180 7.603 -1.423 RESID 14 (Y): N 123.200 123.200 123.381 -0.181 RESID 14 (Y): HA 5.570 5.570 5.324 0.246 RESID 14 (Y): C 174.700 174.700 174.730 -0.030 RESID 14 (Y): CA 56.000 56.000 54.828 1.172 RESID 14 (Y): CB 37.900 37.900 38.030 -0.130 RESID 14 (Y): H 7.430 7.430 7.284 0.146 RESID 15 (H): N 126.900 126.900 128.273 -1.373 RESID 15 (H): HA 4.550 4.550 4.814 -0.264 RESID 15 (H): C 173.300 173.300 175.143 -1.843 RESID 15 (H): CA 53.100 53.100 54.874 -1.774 RESID 15 (H): CB 30.400 30.400 29.028 1.372 RESID 15 (H): H 8.680 8.680 8.795 -0.115 RESID 16 (R): N 122.500 122.500 123.649 -1.149 RESID 16 (R): HA 3.950 3.950 4.392 -0.442 RESID 16 (R): C 176.100 176.100 175.195 0.905 RESID 16 (R): CA 57.300 57.300 55.926 1.374 RESID 16 (R): CB 30.100 30.100 28.207 1.893 RESID 16 (R): H 7.740 7.740 8.347 -0.607 RESID 17 (D): N 119.100 119.100 117.569 1.531 RESID 17 (D): HA 4.520 4.520 4.730 -0.210 RESID 17 (D): C 174.900 174.900 174.541 0.359 RESID 17 (D): CA 54.800 54.800 54.634 0.166 RESID 17 (D): CB 39.900 39.900 44.008 -4.109 RESID 17 (D): H 8.900 8.900 8.237 0.663 RESID 18 (L): N 121.000 121.000 124.036 -3.036 RESID 18 (L): HA 4.510 4.510 4.597 -0.087 RESID 18 (L): C 176.300 176.300 175.643 0.657 RESID 18 (L): CA 54.500 54.500 53.688 0.812 RESID 18 (L): CB 44.800 44.800 43.083 1.717 RESID 18 (L): H 7.280 7.280 7.416 -0.136 RESID 19 (S): N 123.400 123.400 121.613 1.787 RESID 19 (S): HA 4.440 4.440 4.302 0.138 RESID 19 (S): C 173.900 173.900 175.621 -1.721 RESID 19 (S): CA 57.700 57.700 58.941 -1.241 RESID 19 (S): CB 65.200 65.200 64.754 0.446 RESID 19 (S): H 8.650 8.650 8.436 0.214 RESID 20 (R): N 121.700 121.700 120.930 0.770 RESID 20 (R): HA 3.710 3.710 4.135 -0.425 RESID 20 (R): C 178.200 178.200 178.336 -0.136 RESID 20 (R): CA 60.600 60.600 59.062 1.538 RESID 20 (R): CB 30.100 30.100 29.434 0.666 RESID 20 (R): H 8.970 8.970 8.837 0.133 RESID 21 (A): N 119.900 119.900 121.475 -1.575 RESID 21 (A): HA 4.040 4.040 4.104 -0.064 RESID 21 (A): C 180.600 180.600 179.173 1.427 RESID 21 (A): CA 55.200 55.200 54.852 0.348 RESID 21 (A): CB 18.300 18.300 18.179 0.121 RESID 21 (A): H 8.670 8.670 8.327 0.343 RESID 22 (A): N 121.000 121.000 119.896 1.104 RESID 22 (A): HA 4.130 4.130 4.172 -0.042 RESID 22 (A): C 180.900 180.900 179.499 1.401 RESID 22 (A): CA 54.700 54.700 54.071 0.629 RESID 22 (A): CB 19.000 19.000 18.286 0.714 RESID 22 (A): H 7.890 7.890 7.812 0.078 RESID 23 (A): N 121.700 121.700 122.379 -0.679 RESID 23 (A): HA 3.880 3.880 4.077 -0.197 RESID 23 (A): C 178.700 178.700 179.561 -0.861 RESID 23 (A): CA 55.100 55.100 55.192 -0.092 RESID 23 (A): CB 19.200 19.200 18.564 0.636 RESID 23 (A): H 8.570 8.570 8.140 0.430 RESID 24 (E): N 116.500 116.500 117.889 -1.389 RESID 24 (E): HA 3.760 3.760 4.086 -0.326 RESID 24 (E): C 178.900 178.900 178.841 0.059 RESID 24 (E): CA 60.500 60.500 58.696 1.804 RESID 24 (E): CB 28.500 28.500 29.228 -0.728 RESID 24 (E): H 8.200 8.200 8.027 0.173 RESID 25 (E): N 120.000 120.000 121.330 -1.330 RESID 25 (E): HA 4.060 4.060 4.110 -0.050 RESID 25 (E): C 178.400 178.400 178.715 -0.315 RESID 25 (E): CA 59.400 59.400 58.833 0.567 RESID 25 (E): CB 29.500 29.500 29.676 -0.176 RESID 25 (E): H 7.690 7.690 7.733 -0.043 RESID 26 (L): N 120.200 120.200 120.758 -0.558 RESID 26 (L): HA 3.910 3.910 4.104 -0.194 RESID 26 (L): C 180.200 180.200 179.044 1.156 RESID 26 (L): CA 58.200 58.200 57.648 0.552 RESID 26 (L): CB 42.400 42.400 41.563 0.837 RESID 26 (L): H 7.840 7.840 7.855 -0.015 RESID 27 (L): N 117.800 117.800 118.620 -0.820 RESID 27 (L): HA 3.980 3.980 3.994 -0.014 RESID 27 (L): C 177.800 177.800 178.506 -0.706 RESID 27 (L): CA 57.600 57.600 57.784 -0.184 RESID 27 (L): CB 41.900 41.900 41.241 0.659 RESID 27 (L): H 7.960 7.960 8.090 -0.130 RESID 28 (A): N 120.600 120.600 121.348 -0.748 RESID 28 (A): HA 3.900 3.900 4.080 -0.180 RESID 28 (A): C 180.900 180.900 179.688 1.212 RESID 28 (A): CA 55.200 55.200 54.839 0.361 RESID 28 (A): CB 17.900 17.900 18.389 -0.489 RESID 28 (A): H 8.160 8.160 7.809 0.351 RESID 29 (R): N 116.200 116.200 118.013 -1.813 RESID 29 (R): HA 3.960 3.960 4.200 -0.240 RESID 29 (R): C 178.000 178.000 178.391 -0.391 RESID 29 (R): CA 58.600 58.600 58.718 -0.118 RESID 29 (R): CB 30.300 30.300 30.660 -0.360 RESID 29 (R): H 7.760 7.760 7.634 0.126 RESID 30 (A): N 123.200 123.200 120.182 3.018 RESID 30 (A): HA 4.200 4.200 4.328 -0.128 RESID 30 (A): C 182.000 182.000 179.079 2.921 RESID 30 (A): CA 54.900 54.900 54.268 0.632 RESID 30 (A): CB 18.700 18.700 18.767 -0.066 RESID 30 (A): H 7.580 7.580 8.189 -0.609 RESID 31 (G): N 102.400 102.400 105.694 -3.294 RESID 31 (G): C 174.800 174.800 175.303 -0.503 RESID 31 (G): CA 48.100 48.100 44.898 3.202 RESID 31 (G): H 7.690 7.690 7.669 0.021 RESID 32 (R): N 121.100 121.100 118.835 2.265 RESID 32 (R): HA 4.460 4.460 4.080 0.380 RESID 32 (R): C 176.500 176.500 174.117 2.383 RESID 32 (R): CA 55.400 55.400 58.175 -2.775 RESID 32 (R): CB 32.600 32.600 29.874 2.726 RESID 32 (R): H 7.040 7.040 8.468 -1.428 RESID 33 (D): N 126.100 126.100 116.701 9.399 RESID 33 (D): HA 4.770 4.770 4.788 -0.018 RESID 33 (D): C 176.800 176.800 176.078 0.722 RESID 33 (D): CA 56.000 56.000 54.722 1.278 RESID 33 (D): CB 41.000 41.000 44.591 -3.591 RESID 33 (D): H 9.110 9.110 7.850 1.260 RESID 34 (G): N 109.400 109.400 112.016 -2.616 RESID 34 (G): C 175.800 175.800 174.619 1.181 RESID 34 (G): CA 46.000 46.000 46.351 -0.351 RESID 34 (G): H 9.440 9.440 8.816 0.624 RESID 35 (S): N 120.400 120.400 117.284 3.116 RESID 35 (S): HA 5.990 5.990 5.633 0.357 RESID 35 (S): C 173.400 173.400 173.946 -0.546 RESID 35 (S): CA 59.800 59.800 58.347 1.453 RESID 35 (S): CB 63.700 63.700 64.333 -0.633 RESID 35 (S): H 8.050 8.050 7.806 0.244 RESID 36 (F): N 122.000 122.000 118.618 3.382 RESID 36 (F): HA 6.040 6.040 5.894 0.146 RESID 36 (F): C 170.900 170.900 172.910 -2.010 RESID 36 (F): CA 56.300 56.300 56.262 0.038 RESID 36 (F): CB 44.400 44.400 43.031 1.369 RESID 36 (F): H 8.730 8.730 8.963 -0.233 RESID 37 (L): N 112.500 112.500 116.017 -3.517 RESID 37 (L): HA 5.050 5.050 4.949 0.101 RESID 37 (L): C 175.100 175.100 174.581 0.519 RESID 37 (L): CA 54.500 54.500 54.648 -0.148 RESID 37 (L): CB 45.200 45.200 45.741 -0.541 RESID 37 (L): H 9.000 9.000 8.884 0.116 RESID 38 (V): N 120.200 120.200 119.879 0.321 RESID 38 (V): HA 5.480 5.480 5.151 0.329 RESID 38 (V): C 173.600 173.600 175.389 -1.789 RESID 38 (V): CA 61.200 61.200 61.455 -0.255 RESID 38 (V): CB 35.200 35.200 34.021 1.179 RESID 38 (V): H 9.830 9.830 9.058 0.772 RESID 39 (R): N 124.000 124.000 122.936 1.064 RESID 39 (R): HA 5.520 5.520 5.007 0.513 RESID 39 (R): C 174.700 174.700 174.406 0.294 RESID 39 (R): CA 52.800 52.800 53.570 -0.770 RESID 39 (R): CB 34.200 34.200 33.608 0.592 RESID 39 (R): H 9.240 9.240 9.536 -0.296 RESID 40 (D): N 122.800 122.800 119.273 3.527 RESID 40 (D): HA 4.950 4.950 5.119 -0.169 RESID 40 (D): C 176.500 176.500 176.208 0.292 RESID 40 (D): CA 55.900 55.900 52.855 3.045 RESID 40 (D): CB 40.900 40.900 41.702 -0.802 RESID 40 (D): H 9.060 9.060 8.553 0.507 RESID 41 (S): N 113.600 113.600 116.853 -3.253 RESID 41 (S): HA 4.200 4.200 4.381 -0.181 RESID 41 (S): C 175.700 175.700 176.322 -0.622 RESID 41 (S): CA 58.400 58.400 58.770 -0.370 RESID 41 (S): CB 63.900 63.900 63.730 0.170 RESID 41 (S): H 7.870 7.870 8.026 -0.156 RESID 42 (E): N 127.200 127.200 124.807 2.393 RESID 42 (E): HA 4.390 4.390 4.059 0.331 RESID 42 (E): C 176.500 176.500 176.896 -0.396 RESID 42 (E): CA 57.700 57.700 59.197 -1.497 RESID 42 (E): CB 29.500 29.500 29.757 -0.257 RESID 42 (E): H 9.600 9.600 8.929 0.671 RESID 43 (S): N 113.400 113.400 111.982 1.418 RESID 43 (S): HA 4.590 4.590 4.578 0.012 RESID 43 (S): C 174.000 174.000 173.130 0.870 RESID 43 (S): CA 59.400 59.400 57.712 1.688 RESID 43 (S): CB 65.100 65.100 63.649 1.451 RESID 43 (S): H 8.110 8.110 8.097 0.013 RESID 44 (V): N 123.200 123.200 123.567 -0.367 RESID 44 (V): HA 4.140 4.140 4.190 -0.050 RESID 44 (V): C 174.800 174.800 175.057 -0.257 RESID 44 (V): CA 61.700 61.700 60.638 1.062 RESID 44 (V): CB 33.700 33.700 32.073 1.627 RESID 44 (V): H 7.620 7.620 7.366 0.254 RESID 45 (A): N 130.900 130.900 131.215 -0.315 RESID 45 (A): HA 4.150 4.150 4.235 -0.085 RESID 45 (A): C 178.700 178.700 178.178 0.522 RESID 45 (A): CA 53.700 53.700 53.166 0.534 RESID 45 (A): CB 18.100 18.100 18.384 -0.283 RESID 45 (A): H 8.480 8.480 8.738 -0.258 RESID 46 (G): N 111.400 111.400 111.966 -0.566 RESID 46 (G): C 171.700 171.700 173.736 -2.036 RESID 46 (G): CA 45.400 45.400 44.524 0.876 RESID 46 (G): H 8.600 8.600 8.844 -0.244 RESID 47 (A): N 117.600 117.600 122.629 -5.029 RESID 47 (A): HA 4.880 4.880 4.467 0.413 RESID 47 (A): C 177.200 177.200 176.147 1.053 RESID 47 (A): CA 49.800 49.800 51.142 -1.343 RESID 47 (A): CB 21.700 21.700 21.133 0.567 RESID 47 (A): H 7.340 7.340 7.157 0.183 RESID 48 (F): N 117.100 117.100 119.243 -2.143 RESID 48 (F): HA 5.370 5.370 5.329 0.041 RESID 48 (F): C 174.100 174.100 174.292 -0.192 RESID 48 (F): CA 56.500 56.500 56.699 -0.199 RESID 48 (F): CB 43.900 43.900 43.171 0.729 RESID 48 (F): H 9.160 9.160 8.225 0.935 RESID 49 (A): N 125.600 125.600 120.789 4.811 RESID 49 (A): HA 5.190 5.190 5.047 0.143 RESID 49 (A): C 174.900 174.900 174.943 -0.043 RESID 49 (A): CA 51.200 51.200 50.442 0.758 RESID 49 (A): CB 20.400 20.400 22.689 -2.289 RESID 49 (A): H 9.630 9.630 8.943 0.687 RESID 50 (L): N 127.100 127.100 122.211 4.889 RESID 50 (L): HA 5.070 5.070 5.429 -0.359 RESID 50 (L): C 174.500 174.500 175.251 -0.751 RESID 50 (L): CA 54.000 54.000 53.707 0.293 RESID 50 (L): CB 43.900 43.900 46.612 -2.712 RESID 50 (L): H 9.350 9.350 8.466 0.884 RESID 51 (C): N 127.300 127.300 126.142 1.158 RESID 51 (C): HA 5.410 5.410 4.889 0.521 RESID 51 (C): C 173.000 173.000 172.872 0.128 RESID 51 (C): CA 57.200 57.200 57.200 0.000 RESID 51 (C): CB 30.400 30.400 29.595 0.805 RESID 51 (C): H 9.300 9.300 9.090 0.210 RESID 52 (V): N 123.100 123.100 127.505 -4.405 RESID 52 (V): HA 5.160 5.160 5.379 -0.219 RESID 52 (V): C 173.800 173.800 173.903 -0.103 RESID 52 (V): CA 59.900 59.900 60.532 -0.632 RESID 52 (V): CB 36.300 36.300 35.990 0.310 RESID 52 (V): H 9.460 9.460 8.470 0.990 RESID 53 (L): N 130.700 130.700 127.621 3.079 RESID 53 (L): HA 4.980 4.980 5.451 -0.471 RESID 53 (L): C 175.200 175.200 174.027 1.173 RESID 53 (L): CA 54.000 54.000 53.748 0.252 RESID 53 (L): CB 45.300 45.300 45.413 -0.113 RESID 53 (L): H 9.320 9.320 9.035 0.285 RESID 54 (Y): N 125.700 125.700 125.816 -0.116 RESID 54 (Y): HA 4.910 4.910 4.876 0.034 RESID 54 (Y): C 175.400 175.400 174.716 0.684 RESID 54 (Y): CA 58.700 58.700 57.539 1.161 RESID 54 (Y): CB 41.700 41.700 42.232 -0.532 RESID 54 (Y): H 9.260 9.260 8.649 0.611 RESID 55 (Q): N 129.900 129.900 127.656 2.244 RESID 55 (Q): HA 3.700 3.700 3.751 -0.051 RESID 55 (Q): C 175.900 175.900 174.799 1.101 RESID 55 (Q): CA 56.700 56.700 56.784 -0.084 RESID 55 (Q): CB 25.600 25.600 27.335 -1.735 RESID 55 (Q): H 9.750 9.750 8.597 1.153 RESID 56 (K): N 107.600 107.600 112.936 -5.336 RESID 56 (K): HA 3.440 3.440 3.939 -0.499 RESID 56 (K): C 174.800 174.800 175.161 -0.361 RESID 56 (K): CA 58.400 58.400 57.437 0.963 RESID 56 (K): CB 29.800 29.800 30.183 -0.383 RESID 56 (K): H 8.920 8.920 8.559 0.361 RESID 57 (H): N 118.200 118.200 118.600 -0.400 RESID 57 (H): HA 4.900 4.900 4.767 0.133 RESID 57 (H): C 173.400 173.400 173.319 0.081 RESID 57 (H): CA 54.300 54.300 54.840 -0.540 RESID 57 (H): CB 31.900 31.900 31.359 0.541 RESID 57 (H): H 7.980 7.980 7.667 0.313 RESID 58 (V): N 124.500 124.500 128.659 -4.159 RESID 58 (V): HA 4.340 4.340 4.610 -0.270 RESID 58 (V): C 175.700 175.700 175.428 0.272 RESID 58 (V): CA 63.100 63.100 62.570 0.530 RESID 58 (V): CB 32.000 32.000 32.478 -0.478 RESID 58 (V): H 8.800 8.800 8.642 0.158 RESID 59 (H): N 132.200 132.200 128.458 3.742 RESID 59 (H): HA 4.520 4.520 4.857 -0.337 RESID 59 (H): C 174.100 174.100 173.736 0.364 RESID 59 (H): CA 55.700 55.700 54.067 1.633 RESID 59 (H): CB 32.200 32.200 32.379 -0.179 RESID 59 (H): H 9.830 9.830 9.282 0.548 RESID 60 (T): N 119.300 119.300 118.907 0.393 RESID 60 (T): HA 5.280 5.280 4.854 0.426 RESID 60 (T): C 173.700 173.700 173.584 0.116 RESID 60 (T): CA 62.100 62.100 60.471 1.629 RESID 60 (T): CB 70.300 70.300 69.800 0.500 RESID 60 (T): H 8.420 8.420 8.358 0.062 RESID 61 (Y): N 127.000 127.000 125.775 1.225 RESID 61 (Y): HA 4.800 4.800 4.777 0.023 RESID 61 (Y): C 175.000 175.000 175.679 -0.679 RESID 61 (Y): CA 56.500 56.500 56.725 -0.225 RESID 61 (Y): CB 40.900 40.900 38.743 2.156 RESID 61 (Y): H 9.810 9.810 8.776 1.034 RESID 62 (R): N 124.200 124.200 123.519 0.681 RESID 62 (R): HA 4.710 4.710 4.502 0.208 RESID 62 (R): C 175.000 175.000 175.667 -0.667 RESID 62 (R): CA 56.900 56.900 56.725 0.175 RESID 62 (R): CB 31.500 31.500 31.599 -0.099 RESID 62 (R): H 9.240 9.240 8.828 0.412 RESID 63 (I): N 124.100 124.100 120.942 3.158 RESID 63 (I): HA 4.760 4.760 4.608 0.152 RESID 63 (I): C 174.900 174.900 174.152 0.748 RESID 63 (I): CA 60.500 60.500 60.898 -0.398 RESID 63 (I): CB 39.600 39.600 40.389 -0.789 RESID 63 (I): H 8.810 8.810 8.178 0.632 RESID 64 (L): N 126.200 126.200 127.469 -1.269 RESID 64 (L): HA 5.200 5.200 5.004 0.196 RESID 64 (L): CA 51.600 51.600 52.098 -0.498 RESID 64 (L): CB 44.200 44.200 43.224 0.976 RESID 64 (L): H 8.660 8.660 8.889 -0.229 RESID 65 (P): HA 5.230 5.230 4.906 0.324 RESID 65 (P): C 177.000 177.000 178.085 -1.085 RESID 65 (P): CA 62.500 62.500 62.496 0.004 RESID 65 (P): CB 32.300 32.300 31.544 0.755 RESID 66 (D): N 124.500 124.500 128.741 -4.241 RESID 66 (D): HA 4.900 4.900 4.432 0.468 RESID 66 (D): C 177.200 177.200 177.000 0.200 RESID 66 (D): CA 52.600 52.600 56.435 -3.836 RESID 66 (D): CB 43.000 43.000 41.137 1.863 RESID 66 (D): H 8.650 8.650 8.415 0.235 RESID 67 (G): N 108.300 108.300 106.197 2.103 RESID 67 (G): C 174.700 174.700 173.869 0.831 RESID 67 (G): CA 45.900 45.900 44.977 0.923 RESID 67 (G): H 8.420 8.420 8.294 0.126 RESID 68 (E): N 120.300 120.300 119.037 1.263 RESID 68 (E): HA 4.340 4.340 3.793 0.547 RESID 68 (E): C 176.100 176.100 176.316 -0.216 RESID 68 (E): CA 56.800 56.800 57.752 -0.952 RESID 68 (E): CB 30.300 30.300 29.098 1.202 RESID 68 (E): H 8.580 8.580 7.964 0.616 RESID 69 (D): N 115.000 115.000 116.098 -1.098 RESID 69 (D): HA 4.520 4.520 4.524 -0.004 RESID 69 (D): C 175.500 175.500 175.953 -0.453 RESID 69 (D): CA 55.900 55.900 55.939 -0.039 RESID 69 (D): CB 40.600 40.600 41.321 -0.721 RESID 69 (D): H 8.360 8.360 8.216 0.144 RESID 70 (F): N 117.200 117.200 117.192 0.008 RESID 70 (F): HA 4.990 4.990 5.204 -0.214 RESID 70 (F): C 175.700 175.700 175.426 0.274 RESID 70 (F): CA 57.600 57.600 56.374 1.226 RESID 70 (F): CB 41.700 41.700 42.564 -0.864 RESID 70 (F): H 8.120 8.120 7.773 0.347 RESID 71 (L): N 120.900 120.900 121.395 -0.495 RESID 71 (L): HA 4.950 4.950 5.158 -0.208 RESID 71 (L): C 175.900 175.900 175.579 0.321 RESID 71 (L): CA 53.900 53.900 53.588 0.312 RESID 71 (L): CB 45.700 45.700 41.777 3.923 RESID 71 (L): H 9.330 9.330 9.106 0.224 RESID 72 (A): N 121.500 121.500 127.818 -6.318 RESID 72 (A): HA 5.210 5.210 4.871 0.339 RESID 72 (A): C 176.900 176.900 176.738 0.162 RESID 72 (A): CA 51.500 51.500 50.691 0.809 RESID 72 (A): CB 23.000 23.000 19.969 3.031 RESID 72 (A): H 8.670 8.670 8.643 0.027 RESID 73 (V): N 122.700 122.700 125.020 -2.320 RESID 73 (V): HA 4.580 4.580 4.511 0.069 RESID 73 (V): C 175.100 175.100 175.431 -0.331 RESID 73 (V): CA 61.800 61.800 60.965 0.835 RESID 73 (V): CB 33.800 33.800 34.355 -0.555 RESID 73 (V): H 9.310 9.310 8.600 0.710 RESID 74 (Q): N 128.600 128.600 124.173 4.427 RESID 74 (Q): HA 4.710 4.710 4.726 -0.016 RESID 74 (Q): C 175.900 175.900 175.704 0.196 RESID 74 (Q): CA 55.100 55.100 55.009 0.091 RESID 74 (Q): CB 29.700 29.700 28.190 1.510 RESID 74 (Q): H 9.090 9.090 9.159 -0.069 RESID 75 (T): N 117.700 117.700 113.122 4.578 RESID 75 (T): HA 4.490 4.490 4.658 -0.168 RESID 75 (T): C 174.700 174.700 174.573 0.127 RESID 75 (T): CA 62.200 62.200 60.903 1.297 RESID 75 (T): CB 69.800 69.800 69.063 0.737 RESID 75 (T): H 8.510 8.510 8.374 0.136 RESID 76 (S): N 115.300 115.300 119.804 -4.504 RESID 76 (S): HA 4.540 4.540 4.550 -0.010 RESID 76 (S): C 174.200 174.200 175.041 -0.841 RESID 76 (S): CA 58.600 58.600 59.787 -1.187 RESID 76 (S): CB 64.200 64.200 62.612 1.588 RESID 76 (S): H 8.250 8.250 8.367 -0.117 RESID 77 (Q): N 120.500 120.500 124.076 -3.576 RESID 77 (Q): HA 4.220 4.220 4.557 -0.337 RESID 77 (Q): C 176.900 176.900 175.814 1.086 RESID 77 (Q): CA 57.300 57.300 55.843 1.456 RESID 77 (Q): CB 28.900 28.900 29.445 -0.545 RESID 77 (Q): H 8.510 8.510 8.150 0.360 RESID 78 (G): N 110.300 110.300 107.801 2.499 RESID 78 (G): C 173.800 173.800 173.586 0.214 RESID 78 (G): CA 45.500 45.500 44.834 0.666 RESID 78 (G): H 8.610 8.610 8.126 0.484 RESID 79 (V): N 119.500 119.500 116.671 2.829 RESID 79 (V): HA 4.550 4.550 4.702 -0.152 RESID 79 (V): CA 59.500 59.500 58.335 1.165 RESID 79 (V): CB 32.800 32.800 33.297 -0.498 RESID 79 (V): H 7.400 7.400 7.773 -0.373 RESID 80 (P): HA 4.420 4.420 4.523 -0.103 RESID 80 (P): C 176.900 176.900 176.233 0.667 RESID 80 (P): CA 63.300 63.300 62.353 0.947 RESID 80 (P): CB 32.300 32.300 32.364 -0.064 RESID 81 (V): N 121.600 121.600 119.182 2.418 RESID 81 (V): HA 4.040 4.040 4.069 -0.029 RESID 81 (V): C 175.800 175.800 176.248 -0.448 RESID 81 (V): CA 63.000 63.000 62.190 0.810 RESID 81 (V): CB 32.800 32.800 31.641 1.159 RESID 81 (V): H 8.390 8.390 8.123 0.267 RESID 82 (R): N 125.400 125.400 129.629 -4.229 RESID 82 (R): HA 4.450 4.450 4.486 -0.035 RESID 82 (R): C 173.900 173.900 174.324 -0.424 RESID 82 (R): CA 55.000 55.000 54.079 0.921 RESID 82 (R): CB 32.300 32.300 31.212 1.088 RESID 82 (R): H 8.170 8.170 8.481 -0.311 RESID 83 (R): N 121.200 121.200 125.074 -3.874 RESID 83 (R): HA 5.330 5.330 4.760 0.570 RESID 83 (R): C 175.600 175.600 175.311 0.289 RESID 83 (R): CA 54.500 54.500 55.261 -0.761 RESID 83 (R): CB 33.500 33.500 31.889 1.611 RESID 83 (R): H 8.060 8.060 8.404 -0.344 RESID 84 (F): N 118.600 118.600 120.701 -2.101 RESID 84 (F): HA 4.950 4.950 4.974 -0.024 RESID 84 (F): C 175.200 175.200 175.564 -0.364 RESID 84 (F): CA 57.100 57.100 56.530 0.570 RESID 84 (F): CB 44.500 44.500 41.989 2.511 RESID 84 (F): H 9.320 9.320 8.379 0.941 RESID 85 (Q): N 120.800 120.800 121.632 -0.832 RESID 85 (Q): HA 4.050 4.050 3.813 0.237 RESID 85 (Q): C 176.000 176.000 175.739 0.261 RESID 85 (Q): CA 58.400 58.400 55.836 2.564 RESID 85 (Q): CB 30.300 30.300 29.953 0.347 RESID 85 (Q): H 9.660 9.660 8.817 0.843 RESID 86 (T): N 103.000 103.000 110.744 -7.744 RESID 86 (T): HA 4.810 4.810 4.408 0.402 RESID 86 (T): C 174.500 174.500 174.204 0.296 RESID 86 (T): CA 58.700 58.700 60.211 -1.511 RESID 86 (T): CB 73.400 73.400 70.840 2.560 RESID 86 (T): H 7.260 7.260 7.697 -0.437 RESID 87 (L): N 122.200 122.200 124.950 -2.750 RESID 87 (L): HA 3.830 3.830 3.853 -0.023 RESID 87 (L): C 178.600 178.600 177.468 1.132 RESID 87 (L): CA 57.100 57.100 56.604 0.496 RESID 87 (L): CB 42.400 42.400 41.449 0.951 RESID 87 (L): H 9.150 9.150 8.636 0.514 RESID 88 (G): N 105.200 105.200 106.147 -0.947 RESID 88 (G): C 176.900 176.900 175.619 1.281 RESID 88 (G): CA 47.400 47.400 47.139 0.261 RESID 88 (G): H 8.870 8.870 7.766 1.104 RESID 89 (E): N 122.000 122.000 121.625 0.375 RESID 89 (E): HA 3.930 3.930 3.950 -0.020 RESID 89 (E): C 177.600 177.600 178.277 -0.677 RESID 89 (E): CA 58.900 58.900 58.191 0.709 RESID 89 (E): CB 31.000 31.000 29.316 1.684 RESID 89 (E): H 7.670 7.670 7.488 0.182 RESID 90 (L): N 122.300 122.300 120.682 1.618 RESID 90 (L): HA 2.430 2.430 2.276 0.154 RESID 90 (L): C 177.200 177.200 177.777 -0.577 RESID 90 (L): CA 58.700 58.700 57.035 1.665 RESID 90 (L): CB 42.100 42.100 41.135 0.965 RESID 90 (L): H 6.880 6.880 6.541 0.339 RESID 91 (I): N 118.800 118.800 117.370 1.430 RESID 91 (I): HA 3.110 3.110 3.309 -0.199 RESID 91 (I): C 177.700 177.700 178.291 -0.591 RESID 91 (I): CA 61.400 61.400 63.435 -2.035 RESID 91 (I): CB 35.400 35.400 36.010 -0.610 RESID 91 (I): H 7.880 7.880 7.598 0.282 RESID 92 (G): N 103.900 103.900 107.567 -3.667 RESID 92 (G): C 176.400 176.400 176.267 0.133 RESID 92 (G): CA 46.800 46.800 46.987 -0.188 RESID 92 (G): H 7.570 7.570 7.845 -0.275 RESID 93 (L): N 123.200 123.200 121.531 1.669 RESID 93 (L): HA 4.080 4.080 4.175 -0.095 RESID 93 (L): C 179.100 179.100 179.077 0.023 RESID 93 (L): CA 57.400 57.400 57.292 0.108 RESID 93 (L): CB 40.800 40.800 42.286 -1.486 RESID 93 (L): H 7.360 7.360 7.471 -0.111 RESID 94 (Y): N 114.000 114.000 117.775 -3.775 RESID 94 (Y): HA 4.230 4.230 4.424 -0.194 RESID 94 (Y): C 175.600 175.600 177.570 -1.970 RESID 94 (Y): CA 60.200 60.200 56.149 4.051 RESID 94 (Y): CB 36.600 36.600 36.421 0.179 RESID 94 (Y): H 7.380 7.380 8.346 -0.966 RESID 95 (A): N 123.100 123.100 120.659 2.441 RESID 95 (A): HA 4.360 4.360 4.128 0.232 RESID 95 (A): C 177.300 177.300 177.393 -0.093 RESID 95 (A): CA 53.900 53.900 52.783 1.117 RESID 95 (A): CB 19.000 19.000 18.570 0.430 RESID 95 (A): H 7.330 7.330 7.333 -0.003 RESID 96 (Q): N 116.500 116.500 119.993 -3.493 RESID 96 (Q): HA 4.540 4.540 4.672 -0.132 RESID 96 (Q): CA 53.000 53.000 52.133 0.867 RESID 96 (Q): CB 28.600 28.600 29.906 -1.306 RESID 96 (Q): H 7.620 7.620 7.305 0.315 RESID 97 (P): HA 4.240 4.240 4.243 -0.003 RESID 97 (P): C 176.800 176.800 177.150 -0.350 RESID 97 (P): CA 62.800 62.800 62.094 0.706 RESID 97 (P): CB 32.800 32.800 32.581 0.219 RESID 98 (N): N 114.900 114.900 118.191 -3.291 RESID 98 (N): HA 4.480 4.480 4.247 0.233 RESID 98 (N): C 175.100 175.100 174.156 0.944 RESID 98 (N): CA 54.300 54.300 54.201 0.099 RESID 98 (N): CB 36.900 36.900 37.308 -0.408 RESID 98 (N): H 8.960 8.960 8.593 0.367 RESID 99 (Q): N 115.400 115.400 116.278 -0.878 RESID 99 (Q): HA 4.500 4.500 4.354 0.146 RESID 99 (Q): C 176.100 176.100 175.131 0.969 RESID 99 (Q): CA 54.300 54.300 55.587 -1.287 RESID 99 (Q): CB 29.600 29.600 29.262 0.338 RESID 99 (Q): H 8.610 8.610 8.171 0.439 RESID 100 (G): N 107.400 107.400 107.181 0.219 RESID 100 (G): C 174.600 174.600 173.510 1.090 RESID 100 (G): CA 45.400 45.400 45.212 0.188 RESID 100 (G): H 8.460 8.460 7.869 0.591 RESID 101 (L): N 118.400 118.400 124.214 -5.814 RESID 101 (L): HA 4.380 4.380 4.509 -0.129 RESID 101 (L): C 178.000 178.000 178.008 -0.008 RESID 101 (L): CA 52.900 52.900 54.392 -1.492 RESID 101 (L): CB 42.400 42.400 39.703 2.697 RESID 101 (L): H 8.020 8.020 7.775 0.245 RESID 102 (V): N 114.700 114.700 119.634 -4.934 RESID 102 (V): HA 3.590 3.590 3.847 -0.257 RESID 102 (V): C 173.600 173.600 176.305 -2.705 RESID 102 (V): CA 63.600 63.600 65.022 -1.422 RESID 102 (V): CB 31.100 31.100 31.753 -0.653 RESID 102 (V): H 7.260 7.260 8.510 -1.250 RESID 103 (C): N 112.400 112.400 117.969 -5.569 RESID 103 (C): HA 4.240 4.240 4.124 0.116 RESID 103 (C): C 170.600 170.600 173.881 -3.281 RESID 103 (C): CA 56.100 56.100 58.902 -2.802 RESID 103 (C): CB 29.600 29.600 29.978 -0.378 RESID 103 (C): H 6.920 6.920 8.103 -1.183 RESID 104 (A): N 119.600 119.600 121.641 -2.041 RESID 104 (A): HA 4.210 4.210 4.037 0.173 RESID 104 (A): C 176.300 176.300 176.551 -0.251 RESID 104 (A): CA 51.600 51.600 52.354 -0.754 RESID 104 (A): CB 19.400 19.400 18.699 0.701 RESID 104 (A): H 7.840 7.840 7.533 0.307 RESID 105 (L): N 117.100 117.100 122.725 -5.625 RESID 105 (L): HA 3.780 3.780 3.699 0.081 RESID 105 (L): C 175.400 175.400 176.616 -1.216 RESID 105 (L): CA 53.600 53.600 54.781 -1.181 RESID 105 (L): CB 37.400 37.400 39.851 -2.451 RESID 105 (L): H 7.610 7.610 7.998 -0.388 RESID 106 (L): N 124.700 124.700 128.150 -3.450 RESID 106 (L): HA 4.600 4.600 4.701 -0.101 RESID 106 (L): C 177.600 177.600 176.438 1.162 RESID 106 (L): CA 56.300 56.300 55.929 0.371 RESID 106 (L): CB 46.000 46.000 44.132 1.868 RESID 106 (L): H 8.160 8.160 8.426 -0.266 RESID 107 (L): N 121.400 121.400 121.389 0.011 RESID 107 (L): HA 5.110 5.110 5.061 0.049 RESID 107 (L): CA 51.700 51.700 51.314 0.386 RESID 107 (L): CB 44.600 44.600 43.828 0.772 RESID 107 (L): H 7.930 7.930 8.357 -0.427 RESID 108 (P): HA 3.430 3.430 4.258 -0.828 RESID 108 (P): C 176.500 176.500 176.198 0.302 RESID 108 (P): CA 62.400 62.400 61.667 0.733 RESID 108 (P): CB 32.800 32.800 31.677 1.123 N HA C CA CB H RESID 11 (M): -7.685 -0.423 2.351 -0.407 1.212 -0.750 RESID 12 (S): 0.436 -0.439 -0.192 3.166 -2.043 0.285 RESID 13 (W): -7.234 0.301 1.332 -3.204 0.805 -1.423 RESID 14 (Y): -0.181 0.246 -0.030 1.172 -0.130 0.146 RESID 15 (H): -1.373 -0.264 -1.843 -1.774 1.372 -0.115 RESID 16 (R): -1.149 -0.442 0.905 1.374 1.893 -0.607 RESID 17 (D): 1.531 -0.210 0.359 0.166 -4.109 0.663 RESID 18 (L): -3.036 -0.087 0.657 0.812 1.717 -0.136 RESID 19 (S): 1.787 0.138 -1.721 -1.241 0.446 0.214 RESID 20 (R): 0.770 -0.425 -0.136 1.538 0.666 0.133 RESID 21 (A): -1.575 -0.064 1.427 0.348 0.121 0.343 RESID 22 (A): 1.104 -0.042 1.401 0.629 0.714 0.078 RESID 23 (A): -0.679 -0.197 -0.861 -0.092 0.636 0.430 RESID 24 (E): -1.389 -0.326 0.059 1.804 -0.728 0.173 RESID 25 (E): -1.330 -0.050 -0.315 0.567 -0.176 -0.043 RESID 26 (L): -0.558 -0.194 1.156 0.552 0.837 -0.015 RESID 27 (L): -0.820 -0.014 -0.706 -0.184 0.659 -0.130 RESID 28 (A): -0.748 -0.180 1.212 0.361 -0.489 0.351 RESID 29 (R): -1.813 -0.240 -0.391 -0.118 -0.360 0.126 RESID 30 (A): 3.018 -0.128 2.921 0.632 -0.066 -0.609 RESID 31 (G): -3.294 ----- -0.503 3.202 ----- 0.021 RESID 32 (R): 2.265 0.380 2.383 -2.775 2.726 -1.428 RESID 33 (D): 9.399 -0.018 0.722 1.278 -3.591 1.260 RESID 34 (G): -2.616 ----- 1.181 -0.351 ----- 0.624 RESID 35 (S): 3.116 0.357 -0.546 1.453 -0.633 0.244 RESID 36 (F): 3.382 0.146 -2.010 0.038 1.369 -0.233 RESID 37 (L): -3.517 0.101 0.519 -0.148 -0.541 0.116 RESID 38 (V): 0.321 0.329 -1.789 -0.255 1.179 0.772 RESID 39 (R): 1.064 0.513 0.294 -0.770 0.592 -0.296 RESID 40 (D): 3.527 -0.169 0.292 3.045 -0.802 0.507 RESID 41 (S): -3.253 -0.181 -0.622 -0.370 0.170 -0.156 RESID 42 (E): 2.393 0.331 -0.396 -1.497 -0.257 0.671 RESID 43 (S): 1.418 0.012 0.870 1.688 1.451 0.013 RESID 44 (V): -0.367 -0.050 -0.257 1.062 1.627 0.254 RESID 45 (A): -0.315 -0.085 0.522 0.534 -0.283 -0.258 RESID 46 (G): -0.566 ----- -2.036 0.876 ----- -0.244 RESID 47 (A): -5.029 0.413 1.053 -1.343 0.567 0.183 RESID 48 (F): -2.143 0.041 -0.192 -0.199 0.729 0.935 RESID 49 (A): 4.811 0.143 -0.043 0.758 -2.289 0.687 RESID 50 (L): 4.889 -0.359 -0.751 0.293 -2.712 0.884 RESID 51 (C): 1.158 0.521 0.128 0.000 0.805 0.210 RESID 52 (V): -4.405 -0.219 -0.103 -0.632 0.310 0.990 RESID 53 (L): 3.079 -0.471 1.173 0.252 -0.113 0.285 RESID 54 (Y): -0.116 0.034 0.684 1.161 -0.532 0.611 RESID 55 (Q): 2.244 -0.051 1.101 -0.084 -1.735 1.153 RESID 56 (K): -5.336 -0.499 -0.361 0.963 -0.383 0.361 RESID 57 (H): -0.400 0.133 0.081 -0.540 0.541 0.313 RESID 58 (V): -4.159 -0.270 0.272 0.530 -0.478 0.158 RESID 59 (H): 3.742 -0.337 0.364 1.633 -0.179 0.548 RESID 60 (T): 0.393 0.426 0.116 1.629 0.500 0.062 RESID 61 (Y): 1.225 0.023 -0.679 -0.225 2.156 1.034 RESID 62 (R): 0.681 0.208 -0.667 0.175 -0.099 0.412 RESID 63 (I): 3.158 0.152 0.748 -0.398 -0.789 0.632 RESID 64 (L): -1.269 0.196 ----- -0.498 0.976 -0.229 RESID 65 (P): ----- 0.324 -1.085 0.004 0.755 ----- RESID 66 (D): -4.241 0.468 0.200 -3.836 1.863 0.235 RESID 67 (G): 2.103 ----- 0.831 0.923 ----- 0.126 RESID 68 (E): 1.263 0.547 -0.216 -0.952 1.202 0.616 RESID 69 (D): -1.098 -0.004 -0.453 -0.039 -0.721 0.144 RESID 70 (F): 0.008 -0.214 0.274 1.226 -0.864 0.347 RESID 71 (L): -0.495 -0.208 0.321 0.312 3.923 0.224 RESID 72 (A): -6.318 0.339 0.162 0.809 3.031 0.027 RESID 73 (V): -2.320 0.069 -0.331 0.835 -0.555 0.710 RESID 74 (Q): 4.427 -0.016 0.196 0.091 1.510 -0.069 RESID 75 (T): 4.578 -0.168 0.127 1.297 0.737 0.136 RESID 76 (S): -4.504 -0.010 -0.841 -1.187 1.588 -0.117 RESID 77 (Q): -3.576 -0.337 1.086 1.456 -0.545 0.360 RESID 78 (G): 2.499 ----- 0.214 0.666 ----- 0.484 RESID 79 (V): 2.829 -0.152 ----- 1.165 -0.498 -0.373 RESID 80 (P): ----- -0.103 0.667 0.947 -0.064 ----- RESID 81 (V): 2.418 -0.029 -0.448 0.810 1.159 0.267 RESID 82 (R): -4.229 -0.035 -0.424 0.921 1.088 -0.311 RESID 83 (R): -3.874 0.570 0.289 -0.761 1.611 -0.344 RESID 84 (F): -2.101 -0.024 -0.364 0.570 2.511 0.941 RESID 85 (Q): -0.832 0.237 0.261 2.564 0.347 0.843 RESID 86 (T): -7.744 0.402 0.296 -1.511 2.560 -0.437 RESID 87 (L): -2.750 -0.023 1.132 0.496 0.951 0.514 RESID 88 (G): -0.947 ----- 1.281 0.261 ----- 1.104 RESID 89 (E): 0.375 -0.020 -0.677 0.709 1.684 0.182 RESID 90 (L): 1.618 0.154 -0.577 1.665 0.965 0.339 RESID 91 (I): 1.430 -0.199 -0.591 -2.035 -0.610 0.282 RESID 92 (G): -3.667 ----- 0.133 -0.188 ----- -0.275 RESID 93 (L): 1.669 -0.095 0.023 0.108 -1.486 -0.111 RESID 94 (Y): -3.775 -0.194 -1.970 4.051 0.179 -0.966 RESID 95 (A): 2.441 0.232 -0.093 1.117 0.430 -0.003 RESID 96 (Q): -3.493 -0.132 ----- 0.867 -1.306 0.315 RESID 97 (P): ----- -0.003 -0.350 0.706 0.219 ----- RESID 98 (N): -3.291 0.233 0.944 0.099 -0.408 0.367 RESID 99 (Q): -0.878 0.146 0.969 -1.287 0.338 0.439 RESID 100 (G): 0.219 ----- 1.090 0.188 ----- 0.591 RESID 101 (L): -5.814 -0.129 -0.008 -1.492 2.697 0.245 RESID 102 (V): -4.934 -0.257 -2.705 -1.422 -0.653 -1.250 RESID 103 (C): -5.569 0.116 -3.281 -2.802 -0.378 -1.183 RESID 104 (A): -2.041 0.173 -0.251 -0.754 0.701 0.307 RESID 105 (L): -5.625 0.081 -1.216 -1.181 -2.451 -0.388 RESID 106 (L): -3.450 -0.101 1.162 0.371 1.868 -0.266 RESID 107 (L): 0.011 0.049 ----- 0.386 0.772 -0.427 RESID 108 (P): ----- -0.828 0.302 0.733 1.123 ----- DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 94 Average Difference: 0.693 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 90 Average Difference: 0.005 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 95 Average Difference: -0.059 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 99 Average Difference: -0.236 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 91 Average Difference: -0.313 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 94 Average Difference: -0.147 +/- 0.531 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 175.013 -0.013 RESID 10 (H): CA 55.900 55.900 55.096 0.804 RESID 10 (H): CB 29.900 29.900 30.721 -0.822 RESID 11 (M): N 120.400 120.400 121.074 -0.674 RESID 11 (M): HA 4.000 4.000 4.445 -0.445 RESID 11 (M): C 177.500 177.500 176.584 0.916 RESID 11 (M): CA 54.100 54.100 55.280 -1.180 RESID 11 (M): CB 31.500 31.500 33.356 -1.857 RESID 11 (M): H 7.800 7.800 8.394 -0.594 RESID 12 (S): N 118.600 118.600 118.053 0.547 RESID 12 (S): HA 3.860 3.860 4.259 -0.399 RESID 12 (S): C 173.900 173.900 174.373 -0.473 RESID 12 (S): CA 61.200 61.200 57.666 3.534 RESID 12 (S): CB 62.500 62.500 63.862 -1.363 RESID 12 (S): H 8.520 8.520 8.258 0.262 RESID 13 (W): N 113.400 113.400 118.560 -5.160 RESID 13 (W): HA 4.890 4.890 4.575 0.315 RESID 13 (W): C 176.000 176.000 175.905 0.095 RESID 13 (W): CA 53.800 53.800 56.833 -3.033 RESID 13 (W): CB 30.100 30.100 29.157 0.943 RESID 13 (W): H 6.180 6.180 7.594 -1.414 RESID 14 (Y): N 123.200 123.200 123.670 -0.470 RESID 14 (Y): HA 5.570 5.570 5.109 0.461 RESID 14 (Y): C 174.700 174.700 174.324 0.376 RESID 14 (Y): CA 56.000 56.000 57.742 -1.742 RESID 14 (Y): CB 37.900 37.900 38.775 -0.875 RESID 14 (Y): H 7.430 7.430 7.423 0.007 RESID 15 (H): N 126.900 126.900 126.565 0.335 RESID 15 (H): HA 4.550 4.550 4.815 -0.265 RESID 15 (H): C 173.300 173.300 174.995 -1.695 RESID 15 (H): CA 53.100 53.100 55.075 -1.975 RESID 15 (H): CB 30.400 30.400 33.042 -2.642 RESID 15 (H): H 8.680 8.680 8.310 0.370 RESID 16 (R): N 122.500 122.500 123.493 -0.993 RESID 16 (R): HA 3.950 3.950 3.993 -0.043 RESID 16 (R): C 176.100 176.100 175.616 0.484 RESID 16 (R): CA 57.300 57.300 58.314 -1.014 RESID 16 (R): CB 30.100 30.100 30.755 -0.655 RESID 16 (R): H 7.740 7.740 8.584 -0.844 RESID 17 (D): N 119.100 119.100 118.225 0.875 RESID 17 (D): HA 4.520 4.520 4.701 -0.181 RESID 17 (D): C 174.900 174.900 174.544 0.356 RESID 17 (D): CA 54.800 54.800 53.042 1.758 RESID 17 (D): CB 39.900 39.900 40.900 -1.000 RESID 17 (D): H 8.900 8.900 8.037 0.863 RESID 18 (L): N 121.000 121.000 123.037 -2.037 RESID 18 (L): HA 4.510 4.510 4.773 -0.263 RESID 18 (L): C 176.300 176.300 174.978 1.322 RESID 18 (L): CA 54.500 54.500 54.568 -0.068 RESID 18 (L): CB 44.800 44.800 45.988 -1.188 RESID 18 (L): H 7.280 7.280 8.049 -0.769 RESID 19 (S): N 123.400 123.400 119.579 3.821 RESID 19 (S): HA 4.440 4.440 4.736 -0.296 RESID 19 (S): C 173.900 173.900 175.488 -1.588 RESID 19 (S): CA 57.700 57.700 56.022 1.679 RESID 19 (S): CB 65.200 65.200 64.719 0.481 RESID 19 (S): H 8.650 8.650 8.378 0.272 RESID 20 (R): N 121.700 121.700 122.942 -1.242 RESID 20 (R): HA 3.710 3.710 4.115 -0.405 RESID 20 (R): C 178.200 178.200 177.490 0.710 RESID 20 (R): CA 60.600 60.600 59.173 1.427 RESID 20 (R): CB 30.100 30.100 29.634 0.466 RESID 20 (R): H 8.970 8.970 8.928 0.042 RESID 21 (A): N 119.900 119.900 123.272 -3.372 RESID 21 (A): HA 4.040 4.040 4.072 -0.032 RESID 21 (A): C 180.600 180.600 179.496 1.104 RESID 21 (A): CA 55.200 55.200 54.708 0.492 RESID 21 (A): CB 18.300 18.300 18.204 0.096 RESID 21 (A): H 8.670 8.670 8.474 0.196 RESID 22 (A): N 121.000 121.000 120.767 0.233 RESID 22 (A): HA 4.130 4.130 4.143 -0.013 RESID 22 (A): C 180.900 180.900 179.701 1.199 RESID 22 (A): CA 54.700 54.700 54.483 0.217 RESID 22 (A): CB 19.000 19.000 18.117 0.883 RESID 22 (A): H 7.890 7.890 8.396 -0.506 RESID 23 (A): N 121.700 121.700 122.011 -0.311 RESID 23 (A): HA 3.880 3.880 3.923 -0.043 RESID 23 (A): C 178.700 178.700 179.420 -0.720 RESID 23 (A): CA 55.100 55.100 55.019 0.081 RESID 23 (A): CB 19.200 19.200 18.103 1.097 RESID 23 (A): H 8.570 8.570 7.786 0.784 RESID 24 (E): N 116.500 116.500 119.113 -2.613 RESID 24 (E): HA 3.760 3.760 3.902 -0.142 RESID 24 (E): C 178.900 178.900 178.678 0.222 RESID 24 (E): CA 60.500 60.500 59.610 0.890 RESID 24 (E): CB 28.500 28.500 29.539 -1.039 RESID 24 (E): H 8.200 8.200 8.184 0.016 RESID 25 (E): N 120.000 120.000 119.762 0.238 RESID 25 (E): HA 4.060 4.060 4.085 -0.025 RESID 25 (E): C 178.400 178.400 178.843 -0.443 RESID 25 (E): CA 59.400 59.400 59.087 0.313 RESID 25 (E): CB 29.500 29.500 29.749 -0.249 RESID 25 (E): H 7.690 7.690 7.739 -0.049 RESID 26 (L): N 120.200 120.200 121.262 -1.062 RESID 26 (L): HA 3.910 3.910 4.038 -0.128 RESID 26 (L): C 180.200 180.200 178.796 1.404 RESID 26 (L): CA 58.200 58.200 57.680 0.520 RESID 26 (L): CB 42.400 42.400 41.740 0.660 RESID 26 (L): H 7.840 7.840 7.865 -0.025 RESID 27 (L): N 117.800 117.800 119.218 -1.418 RESID 27 (L): HA 3.980 3.980 3.852 0.128 RESID 27 (L): C 177.800 177.800 179.053 -1.253 RESID 27 (L): CA 57.600 57.600 58.143 -0.543 RESID 27 (L): CB 41.900 41.900 41.093 0.807 RESID 27 (L): H 7.960 7.960 7.941 0.019 RESID 28 (A): N 120.600 120.600 121.224 -0.624 RESID 28 (A): HA 3.900 3.900 3.980 -0.080 RESID 28 (A): C 180.900 180.900 179.521 1.379 RESID 28 (A): CA 55.200 55.200 55.137 0.063 RESID 28 (A): CB 17.900 17.900 18.120 -0.220 RESID 28 (A): H 8.160 8.160 7.925 0.235 RESID 29 (R): N 116.200 116.200 118.392 -2.192 RESID 29 (R): HA 3.960 3.960 4.080 -0.120 RESID 29 (R): C 178.000 178.000 177.486 0.514 RESID 29 (R): CA 58.600 58.600 58.870 -0.270 RESID 29 (R): CB 30.300 30.300 30.489 -0.189 RESID 29 (R): H 7.760 7.760 8.246 -0.486 RESID 30 (A): N 123.200 123.200 118.909 4.291 RESID 30 (A): HA 4.200 4.200 4.347 -0.147 RESID 30 (A): C 182.000 182.000 178.878 3.122 RESID 30 (A): CA 54.900 54.900 53.650 1.250 RESID 30 (A): CB 18.700 18.700 19.558 -0.858 RESID 30 (A): H 7.580 7.580 7.585 -0.005 RESID 31 (G): N 102.400 102.400 106.368 -3.968 RESID 31 (G): C 174.800 174.800 175.212 -0.412 RESID 31 (G): CA 48.100 48.100 44.800 3.300 RESID 31 (G): H 7.690 7.690 7.864 -0.174 RESID 32 (R): N 121.100 121.100 119.379 1.721 RESID 32 (R): HA 4.460 4.460 3.882 0.578 RESID 32 (R): C 176.500 176.500 173.979 2.521 RESID 32 (R): CA 55.400 55.400 57.703 -2.303 RESID 32 (R): CB 32.600 32.600 29.577 3.023 RESID 32 (R): H 7.040 7.040 8.388 -1.348 RESID 33 (D): N 126.100 126.100 117.208 8.892 RESID 33 (D): HA 4.770 4.770 4.764 0.005 RESID 33 (D): C 176.800 176.800 175.969 0.831 RESID 33 (D): CA 56.000 56.000 54.745 1.255 RESID 33 (D): CB 41.000 41.000 42.251 -1.251 RESID 33 (D): H 9.110 9.110 8.008 1.102 RESID 34 (G): N 109.400 109.400 114.232 -4.832 RESID 34 (G): C 175.800 175.800 174.712 1.088 RESID 34 (G): CA 46.000 46.000 46.014 -0.014 RESID 34 (G): H 9.440 9.440 8.709 0.731 RESID 35 (S): N 120.400 120.400 117.717 2.683 RESID 35 (S): HA 5.990 5.990 5.736 0.254 RESID 35 (S): C 173.400 173.400 174.184 -0.784 RESID 35 (S): CA 59.800 59.800 58.023 1.777 RESID 35 (S): CB 63.700 63.700 63.588 0.112 RESID 35 (S): H 8.050 8.050 7.902 0.148 RESID 36 (F): N 122.000 122.000 121.514 0.486 RESID 36 (F): HA 6.040 6.040 6.033 0.007 RESID 36 (F): C 170.900 170.900 173.402 -2.502 RESID 36 (F): CA 56.300 56.300 55.187 1.113 RESID 36 (F): CB 44.400 44.400 42.973 1.427 RESID 36 (F): H 8.730 8.730 8.735 -0.005 RESID 37 (L): N 112.500 112.500 115.748 -3.248 RESID 37 (L): HA 5.050 5.050 5.251 -0.201 RESID 37 (L): C 175.100 175.100 174.698 0.402 RESID 37 (L): CA 54.500 54.500 54.146 0.354 RESID 37 (L): CB 45.200 45.200 45.456 -0.256 RESID 37 (L): H 9.000 9.000 8.859 0.141 RESID 38 (V): N 120.200 120.200 119.571 0.629 RESID 38 (V): HA 5.480 5.480 5.405 0.075 RESID 38 (V): C 173.600 173.600 175.394 -1.794 RESID 38 (V): CA 61.200 61.200 61.156 0.044 RESID 38 (V): CB 35.200 35.200 35.322 -0.122 RESID 38 (V): H 9.830 9.830 8.552 1.278 RESID 39 (R): N 124.000 124.000 121.261 2.739 RESID 39 (R): HA 5.520 5.520 5.222 0.298 RESID 39 (R): C 174.700 174.700 174.187 0.513 RESID 39 (R): CA 52.800 52.800 53.799 -0.999 RESID 39 (R): CB 34.200 34.200 34.275 -0.075 RESID 39 (R): H 9.240 9.240 9.107 0.133 RESID 40 (D): N 122.800 122.800 121.756 1.044 RESID 40 (D): HA 4.950 4.950 5.541 -0.591 RESID 40 (D): C 176.500 176.500 176.226 0.274 RESID 40 (D): CA 55.900 55.900 53.749 2.151 RESID 40 (D): CB 40.900 40.900 42.449 -1.549 RESID 40 (D): H 9.060 9.060 8.265 0.795 RESID 41 (S): N 113.600 113.600 124.026 -10.426 RESID 41 (S): HA 4.200 4.200 4.671 -0.471 RESID 41 (S): C 175.700 175.700 175.045 0.655 RESID 41 (S): CA 58.400 58.400 57.474 0.926 RESID 41 (S): CB 63.900 63.900 63.044 0.856 RESID 41 (S): H 7.870 7.870 8.691 -0.821 RESID 42 (E): N 127.200 127.200 127.839 -0.639 RESID 42 (E): HA 4.390 4.390 4.008 0.382 RESID 42 (E): C 176.500 176.500 177.335 -0.835 RESID 42 (E): CA 57.700 57.700 59.218 -1.518 RESID 42 (E): CB 29.500 29.500 29.511 -0.011 RESID 42 (E): H 9.600 9.600 8.188 1.412 RESID 43 (S): N 113.400 113.400 113.975 -0.575 RESID 43 (S): HA 4.590 4.590 4.310 0.280 RESID 43 (S): C 174.000 174.000 175.724 -1.724 RESID 43 (S): CA 59.400 59.400 60.219 -0.820 RESID 43 (S): CB 65.100 65.100 62.996 2.104 RESID 43 (S): H 8.110 8.110 8.653 -0.543 RESID 44 (V): N 123.200 123.200 120.040 3.160 RESID 44 (V): HA 4.140 4.140 3.992 0.148 RESID 44 (V): C 174.800 174.800 176.507 -1.707 RESID 44 (V): CA 61.700 61.700 64.118 -2.418 RESID 44 (V): CB 33.700 33.700 32.560 1.140 RESID 44 (V): H 7.620 7.620 7.418 0.203 RESID 45 (A): N 130.900 130.900 119.775 11.125 RESID 45 (A): HA 4.150 4.150 4.376 -0.226 RESID 45 (A): C 178.700 178.700 176.974 1.726 RESID 45 (A): CA 53.700 53.700 52.251 1.449 RESID 45 (A): CB 18.100 18.100 19.218 -1.118 RESID 45 (A): H 8.480 8.480 8.281 0.199 RESID 46 (G): N 111.400 111.400 108.058 3.342 RESID 46 (G): C 171.700 171.700 172.530 -0.830 RESID 46 (G): CA 45.400 45.400 45.121 0.279 RESID 46 (G): H 8.600 8.600 8.382 0.218 RESID 47 (A): N 117.600 117.600 123.808 -6.208 RESID 47 (A): HA 4.880 4.880 4.602 0.278 RESID 47 (A): C 177.200 177.200 174.902 2.298 RESID 47 (A): CA 49.800 49.800 51.324 -1.524 RESID 47 (A): CB 21.700 21.700 22.145 -0.445 RESID 47 (A): H 7.340 7.340 7.551 -0.211 RESID 48 (F): N 117.100 117.100 118.121 -1.021 RESID 48 (F): HA 5.370 5.370 5.718 -0.348 RESID 48 (F): C 174.100 174.100 174.316 -0.216 RESID 48 (F): CA 56.500 56.500 55.162 1.338 RESID 48 (F): CB 43.900 43.900 43.530 0.370 RESID 48 (F): H 9.160 9.160 8.473 0.687 RESID 49 (A): N 125.600 125.600 120.395 5.205 RESID 49 (A): HA 5.190 5.190 5.172 0.018 RESID 49 (A): C 174.900 174.900 174.937 -0.037 RESID 49 (A): CA 51.200 51.200 50.434 0.766 RESID 49 (A): CB 20.400 20.400 22.919 -2.519 RESID 49 (A): H 9.630 9.630 9.194 0.436 RESID 50 (L): N 127.100 127.100 122.404 4.696 RESID 50 (L): HA 5.070 5.070 5.488 -0.418 RESID 50 (L): C 174.500 174.500 175.222 -0.722 RESID 50 (L): CA 54.000 54.000 53.608 0.393 RESID 50 (L): CB 43.900 43.900 45.257 -1.357 RESID 50 (L): H 9.350 9.350 8.608 0.742 RESID 51 (C): N 127.300 127.300 127.631 -0.331 RESID 51 (C): HA 5.410 5.410 4.731 0.679 RESID 51 (C): C 173.000 173.000 173.802 -0.802 RESID 51 (C): CA 57.200 57.200 57.026 0.174 RESID 51 (C): CB 30.400 30.400 27.142 3.259 RESID 51 (C): H 9.300 9.300 8.989 0.311 RESID 52 (V): N 123.100 123.100 124.709 -1.609 RESID 52 (V): HA 5.160 5.160 5.317 -0.157 RESID 52 (V): C 173.800 173.800 174.362 -0.562 RESID 52 (V): CA 59.900 59.900 60.313 -0.413 RESID 52 (V): CB 36.300 36.300 35.168 1.132 RESID 52 (V): H 9.460 9.460 8.850 0.610 RESID 53 (L): N 130.700 130.700 126.049 4.651 RESID 53 (L): HA 4.980 4.980 5.315 -0.335 RESID 53 (L): C 175.200 175.200 174.238 0.962 RESID 53 (L): CA 54.000 54.000 53.129 0.871 RESID 53 (L): CB 45.300 45.300 46.588 -1.288 RESID 53 (L): H 9.320 9.320 8.741 0.579 RESID 54 (Y): N 125.700 125.700 123.340 2.360 RESID 54 (Y): HA 4.910 4.910 4.757 0.153 RESID 54 (Y): C 175.400 175.400 174.127 1.273 RESID 54 (Y): CA 58.700 58.700 58.352 0.347 RESID 54 (Y): CB 41.700 41.700 40.813 0.887 RESID 54 (Y): H 9.260 9.260 8.378 0.882 RESID 55 (Q): N 129.900 129.900 129.980 -0.080 RESID 55 (Q): HA 3.700 3.700 3.815 -0.115 RESID 55 (Q): C 175.900 175.900 175.474 0.426 RESID 55 (Q): CA 56.700 56.700 57.077 -0.376 RESID 55 (Q): CB 25.600 25.600 26.989 -1.389 RESID 55 (Q): H 9.750 9.750 8.887 0.863 RESID 56 (K): N 107.600 107.600 119.043 -11.443 RESID 56 (K): HA 3.440 3.440 3.858 -0.418 RESID 56 (K): C 174.800 174.800 174.741 0.059 RESID 56 (K): CA 58.400 58.400 57.357 1.043 RESID 56 (K): CB 29.800 29.800 31.559 -1.759 RESID 56 (K): H 8.920 8.920 8.652 0.268 RESID 57 (H): N 118.200 118.200 117.092 1.108 RESID 57 (H): HA 4.900 4.900 4.837 0.063 RESID 57 (H): C 173.400 173.400 173.768 -0.368 RESID 57 (H): CA 54.300 54.300 54.470 -0.170 RESID 57 (H): CB 31.900 31.900 31.670 0.230 RESID 57 (H): H 7.980 7.980 7.644 0.336 RESID 58 (V): N 124.500 124.500 127.691 -3.191 RESID 58 (V): HA 4.340 4.340 4.631 -0.291 RESID 58 (V): C 175.700 175.700 175.736 -0.036 RESID 58 (V): CA 63.100 63.100 61.646 1.454 RESID 58 (V): CB 32.000 32.000 33.362 -1.362 RESID 58 (V): H 8.800 8.800 8.824 -0.024 RESID 59 (H): N 132.200 132.200 126.465 5.735 RESID 59 (H): HA 4.520 4.520 4.753 -0.233 RESID 59 (H): C 174.100 174.100 173.277 0.823 RESID 59 (H): CA 55.700 55.700 55.144 0.556 RESID 59 (H): CB 32.200 32.200 33.739 -1.539 RESID 59 (H): H 9.830 9.830 9.245 0.585 RESID 60 (T): N 119.300 119.300 119.843 -0.543 RESID 60 (T): HA 5.280 5.280 5.246 0.034 RESID 60 (T): C 173.700 173.700 173.628 0.072 RESID 60 (T): CA 62.100 62.100 61.034 1.066 RESID 60 (T): CB 70.300 70.300 70.766 -0.466 RESID 60 (T): H 8.420 8.420 8.001 0.419 RESID 61 (Y): N 127.000 127.000 124.012 2.988 RESID 61 (Y): HA 4.800 4.800 4.819 -0.019 RESID 61 (Y): C 175.000 175.000 175.291 -0.291 RESID 61 (Y): CA 56.500 56.500 57.040 -0.540 RESID 61 (Y): CB 40.900 40.900 40.484 0.416 RESID 61 (Y): H 9.810 9.810 8.811 0.999 RESID 62 (R): N 124.200 124.200 123.233 0.967 RESID 62 (R): HA 4.710 4.710 4.746 -0.036 RESID 62 (R): C 175.000 175.000 175.580 -0.580 RESID 62 (R): CA 56.900 56.900 57.160 -0.260 RESID 62 (R): CB 31.500 31.500 31.485 0.015 RESID 62 (R): H 9.240 9.240 8.981 0.259 RESID 63 (I): N 124.100 124.100 120.380 3.720 RESID 63 (I): HA 4.760 4.760 4.727 0.033 RESID 63 (I): C 174.900 174.900 174.412 0.488 RESID 63 (I): CA 60.500 60.500 60.679 -0.179 RESID 63 (I): CB 39.600 39.600 40.645 -1.045 RESID 63 (I): H 8.810 8.810 8.179 0.631 RESID 64 (L): N 126.200 126.200 128.621 -2.421 RESID 64 (L): HA 5.200 5.200 4.913 0.286 RESID 64 (L): CA 51.600 51.600 51.706 -0.106 RESID 64 (L): CB 44.200 44.200 40.832 3.368 RESID 64 (L): H 8.660 8.660 8.668 -0.008 RESID 65 (P): HA 5.230 5.230 4.474 0.756 RESID 65 (P): C 177.000 177.000 176.410 0.590 RESID 65 (P): CA 62.500 62.500 64.326 -1.826 RESID 65 (P): CB 32.300 32.300 32.120 0.180 RESID 66 (D): N 124.500 124.500 117.725 6.775 RESID 66 (D): HA 4.900 4.900 4.634 0.266 RESID 66 (D): C 177.200 177.200 176.094 1.106 RESID 66 (D): CA 52.600 52.600 53.693 -1.093 RESID 66 (D): CB 43.000 43.000 42.586 0.414 RESID 66 (D): H 8.650 8.650 7.871 0.779 RESID 67 (G): N 108.300 108.300 112.570 -4.270 RESID 67 (G): C 174.700 174.700 173.987 0.713 RESID 67 (G): CA 45.900 45.900 45.983 -0.082 RESID 67 (G): H 8.420 8.420 8.610 -0.190 RESID 68 (E): N 120.300 120.300 119.330 0.970 RESID 68 (E): HA 4.340 4.340 4.343 -0.003 RESID 68 (E): C 176.100 176.100 175.556 0.544 RESID 68 (E): CA 56.800 56.800 57.440 -0.640 RESID 68 (E): CB 30.300 30.300 30.099 0.201 RESID 68 (E): H 8.580 8.580 7.903 0.677 RESID 69 (D): N 115.000 115.000 117.488 -2.488 RESID 69 (D): HA 4.520 4.520 4.612 -0.092 RESID 69 (D): C 175.500 175.500 174.932 0.568 RESID 69 (D): CA 55.900 55.900 54.456 1.444 RESID 69 (D): CB 40.600 40.600 41.745 -1.145 RESID 69 (D): H 8.360 8.360 8.086 0.274 RESID 70 (F): N 117.200 117.200 117.950 -0.750 RESID 70 (F): HA 4.990 4.990 4.948 0.042 RESID 70 (F): C 175.700 175.700 174.713 0.987 RESID 70 (F): CA 57.600 57.600 55.611 1.989 RESID 70 (F): CB 41.700 41.700 40.813 0.887 RESID 70 (F): H 8.120 8.120 6.987 1.133 RESID 71 (L): N 120.900 120.900 119.477 1.423 RESID 71 (L): HA 4.950 4.950 5.273 -0.323 RESID 71 (L): C 175.900 175.900 176.160 -0.260 RESID 71 (L): CA 53.900 53.900 53.623 0.277 RESID 71 (L): CB 45.700 45.700 42.464 3.236 RESID 71 (L): H 9.330 9.330 8.650 0.680 RESID 72 (A): N 121.500 121.500 127.215 -5.715 RESID 72 (A): HA 5.210 5.210 4.812 0.398 RESID 72 (A): C 176.900 176.900 176.341 0.559 RESID 72 (A): CA 51.500 51.500 50.649 0.851 RESID 72 (A): CB 23.000 23.000 20.622 2.378 RESID 72 (A): H 8.670 8.670 8.367 0.303 RESID 73 (V): N 122.700 122.700 124.716 -2.016 RESID 73 (V): HA 4.580 4.580 4.674 -0.094 RESID 73 (V): C 175.100 175.100 176.292 -1.192 RESID 73 (V): CA 61.800 61.800 62.027 -0.227 RESID 73 (V): CB 33.800 33.800 33.344 0.456 RESID 73 (V): H 9.310 9.310 8.617 0.693 RESID 74 (Q): N 128.600 128.600 127.713 0.887 RESID 74 (Q): HA 4.710 4.710 4.626 0.084 RESID 74 (Q): C 175.900 175.900 175.828 0.072 RESID 74 (Q): CA 55.100 55.100 54.499 0.600 RESID 74 (Q): CB 29.700 29.700 28.098 1.602 RESID 74 (Q): H 9.090 9.090 8.480 0.610 RESID 75 (T): N 117.700 117.700 121.955 -4.255 RESID 75 (T): HA 4.490 4.490 4.063 0.427 RESID 75 (T): C 174.700 174.700 174.491 0.209 RESID 75 (T): CA 62.200 62.200 63.738 -1.538 RESID 75 (T): CB 69.800 69.800 69.109 0.691 RESID 75 (T): H 8.510 8.510 7.991 0.519 RESID 76 (S): N 115.300 115.300 114.815 0.485 RESID 76 (S): HA 4.540 4.540 4.717 -0.177 RESID 76 (S): C 174.200 174.200 172.849 1.351 RESID 76 (S): CA 58.600 58.600 57.941 0.659 RESID 76 (S): CB 64.200 64.200 66.173 -1.973 RESID 76 (S): H 8.250 8.250 8.104 0.146 RESID 77 (Q): N 120.500 120.500 125.259 -4.759 RESID 77 (Q): HA 4.220 4.220 4.256 -0.036 RESID 77 (Q): C 176.900 176.900 176.562 0.338 RESID 77 (Q): CA 57.300 57.300 56.972 0.328 RESID 77 (Q): CB 28.900 28.900 27.452 1.448 RESID 77 (Q): H 8.510 8.510 8.898 -0.388 RESID 78 (G): N 110.300 110.300 111.495 -1.195 RESID 78 (G): C 173.800 173.800 173.414 0.386 RESID 78 (G): CA 45.500 45.500 45.163 0.337 RESID 78 (G): H 8.610 8.610 8.404 0.206 RESID 79 (V): N 119.500 119.500 120.687 -1.187 RESID 79 (V): HA 4.550 4.550 4.730 -0.180 RESID 79 (V): CA 59.500 59.500 58.662 0.838 RESID 79 (V): CB 32.800 32.800 32.712 0.088 RESID 79 (V): H 7.400 7.400 7.688 -0.288 RESID 80 (P): HA 4.420 4.420 4.471 -0.051 RESID 80 (P): C 176.900 176.900 176.070 0.830 RESID 80 (P): CA 63.300 63.300 63.146 0.154 RESID 80 (P): CB 32.300 32.300 31.332 0.968 RESID 81 (V): N 121.600 121.600 124.117 -2.517 RESID 81 (V): HA 4.040 4.040 4.008 0.032 RESID 81 (V): C 175.800 175.800 175.739 0.061 RESID 81 (V): CA 63.000 63.000 61.822 1.178 RESID 81 (V): CB 32.800 32.800 32.476 0.324 RESID 81 (V): H 8.390 8.390 8.281 0.109 RESID 82 (R): N 125.400 125.400 127.498 -2.098 RESID 82 (R): HA 4.450 4.450 4.511 -0.061 RESID 82 (R): C 173.900 173.900 174.718 -0.818 RESID 82 (R): CA 55.000 55.000 53.440 1.560 RESID 82 (R): CB 32.300 32.300 31.395 0.905 RESID 82 (R): H 8.170 8.170 8.680 -0.510 RESID 83 (R): N 121.200 121.200 121.520 -0.320 RESID 83 (R): HA 5.330 5.330 4.249 1.081 RESID 83 (R): C 175.600 175.600 174.607 0.993 RESID 83 (R): CA 54.500 54.500 55.447 -0.947 RESID 83 (R): CB 33.500 33.500 30.691 2.809 RESID 83 (R): H 8.060 8.060 8.199 -0.139 RESID 84 (F): N 118.600 118.600 122.411 -3.811 RESID 84 (F): HA 4.950 4.950 4.801 0.149 RESID 84 (F): C 175.200 175.200 175.527 -0.327 RESID 84 (F): CA 57.100 57.100 56.657 0.443 RESID 84 (F): CB 44.500 44.500 42.010 2.490 RESID 84 (F): H 9.320 9.320 8.522 0.798 RESID 85 (Q): N 120.800 120.800 118.026 2.774 RESID 85 (Q): HA 4.050 4.050 4.586 -0.536 RESID 85 (Q): C 176.000 176.000 176.099 -0.099 RESID 85 (Q): CA 58.400 58.400 56.767 1.633 RESID 85 (Q): CB 30.300 30.300 30.380 -0.080 RESID 85 (Q): H 9.660 9.660 8.814 0.846 RESID 86 (T): N 103.000 103.000 113.241 -10.241 RESID 86 (T): HA 4.810 4.810 4.773 0.037 RESID 86 (T): C 174.500 174.500 175.182 -0.682 RESID 86 (T): CA 58.700 58.700 59.995 -1.295 RESID 86 (T): CB 73.400 73.400 70.898 2.502 RESID 86 (T): H 7.260 7.260 7.594 -0.334 RESID 87 (L): N 122.200 122.200 123.564 -1.364 RESID 87 (L): HA 3.830 3.830 4.078 -0.248 RESID 87 (L): C 178.600 178.600 178.601 -0.001 RESID 87 (L): CA 57.100 57.100 57.256 -0.156 RESID 87 (L): CB 42.400 42.400 41.243 1.157 RESID 87 (L): H 9.150 9.150 8.783 0.367 RESID 88 (G): N 105.200 105.200 106.605 -1.405 RESID 88 (G): C 176.900 176.900 176.499 0.401 RESID 88 (G): CA 47.400 47.400 47.110 0.290 RESID 88 (G): H 8.870 8.870 8.705 0.165 RESID 89 (E): N 122.000 122.000 121.602 0.398 RESID 89 (E): HA 3.930 3.930 4.130 -0.200 RESID 89 (E): C 177.600 177.600 178.515 -0.915 RESID 89 (E): CA 58.900 58.900 58.426 0.474 RESID 89 (E): CB 31.000 31.000 29.152 1.847 RESID 89 (E): H 7.670 7.670 7.702 -0.032 RESID 90 (L): N 122.300 122.300 121.383 0.917 RESID 90 (L): HA 2.430 2.430 2.187 0.243 RESID 90 (L): C 177.200 177.200 178.097 -0.897 RESID 90 (L): CA 58.700 58.700 57.169 1.532 RESID 90 (L): CB 42.100 42.100 41.312 0.788 RESID 90 (L): H 6.880 6.880 6.982 -0.102 RESID 91 (I): N 118.800 118.800 116.941 1.859 RESID 91 (I): HA 3.110 3.110 3.376 -0.266 RESID 91 (I): C 177.700 177.700 178.397 -0.697 RESID 91 (I): CA 61.400 61.400 63.007 -1.607 RESID 91 (I): CB 35.400 35.400 35.702 -0.302 RESID 91 (I): H 7.880 7.880 7.621 0.259 RESID 92 (G): N 103.900 103.900 108.120 -4.220 RESID 92 (G): C 176.400 176.400 175.715 0.685 RESID 92 (G): CA 46.800 46.800 46.915 -0.115 RESID 92 (G): H 7.570 7.570 7.604 -0.034 RESID 93 (L): N 123.200 123.200 121.313 1.887 RESID 93 (L): HA 4.080 4.080 4.114 -0.034 RESID 93 (L): C 179.100 179.100 179.182 -0.082 RESID 93 (L): CA 57.400 57.400 57.416 -0.015 RESID 93 (L): CB 40.800 40.800 42.581 -1.781 RESID 93 (L): H 7.360 7.360 7.578 -0.218 RESID 94 (Y): N 114.000 114.000 117.600 -3.600 RESID 94 (Y): HA 4.230 4.230 4.422 -0.192 RESID 94 (Y): C 175.600 175.600 177.704 -2.104 RESID 94 (Y): CA 60.200 60.200 57.077 3.123 RESID 94 (Y): CB 36.600 36.600 36.663 -0.063 RESID 94 (Y): H 7.380 7.380 8.166 -0.786 RESID 95 (A): N 123.100 123.100 120.769 2.331 RESID 95 (A): HA 4.360 4.360 4.275 0.085 RESID 95 (A): C 177.300 177.300 177.457 -0.157 RESID 95 (A): CA 53.900 53.900 53.379 0.521 RESID 95 (A): CB 19.000 19.000 18.946 0.054 RESID 95 (A): H 7.330 7.330 7.347 -0.017 RESID 96 (Q): N 116.500 116.500 118.328 -1.828 RESID 96 (Q): HA 4.540 4.540 4.657 -0.117 RESID 96 (Q): CA 53.000 53.000 52.848 0.152 RESID 96 (Q): CB 28.600 28.600 28.445 0.155 RESID 96 (Q): H 7.620 7.620 7.319 0.301 RESID 97 (P): HA 4.240 4.240 4.210 0.030 RESID 97 (P): C 176.800 176.800 175.882 0.918 RESID 97 (P): CA 62.800 62.800 64.182 -1.382 RESID 97 (P): CB 32.800 32.800 31.809 0.991 RESID 98 (N): N 114.900 114.900 122.326 -7.426 RESID 98 (N): HA 4.480 4.480 4.580 -0.100 RESID 98 (N): C 175.100 175.100 174.888 0.212 RESID 98 (N): CA 54.300 54.300 53.587 0.713 RESID 98 (N): CB 36.900 36.900 38.329 -1.429 RESID 98 (N): H 8.960 8.960 8.242 0.718 RESID 99 (Q): N 115.400 115.400 119.119 -3.719 RESID 99 (Q): HA 4.500 4.500 4.218 0.282 RESID 99 (Q): C 176.100 176.100 174.369 1.731 RESID 99 (Q): CA 54.300 54.300 56.054 -1.754 RESID 99 (Q): CB 29.600 29.600 28.402 1.198 RESID 99 (Q): H 8.610 8.610 8.147 0.463 RESID 100 (G): N 107.400 107.400 106.471 0.929 RESID 100 (G): C 174.600 174.600 174.074 0.526 RESID 100 (G): CA 45.400 45.400 44.584 0.816 RESID 100 (G): H 8.460 8.460 8.322 0.138 RESID 101 (L): N 118.400 118.400 121.354 -2.954 RESID 101 (L): HA 4.380 4.380 4.058 0.322 RESID 101 (L): C 178.000 178.000 178.145 -0.145 RESID 101 (L): CA 52.900 52.900 54.092 -1.192 RESID 101 (L): CB 42.400 42.400 42.274 0.126 RESID 101 (L): H 8.020 8.020 7.510 0.510 RESID 102 (V): N 114.700 114.700 121.252 -6.552 RESID 102 (V): HA 3.590 3.590 3.550 0.040 RESID 102 (V): C 173.600 173.600 176.107 -2.507 RESID 102 (V): CA 63.600 63.600 64.542 -0.942 RESID 102 (V): CB 31.100 31.100 32.020 -0.920 RESID 102 (V): H 7.260 7.260 8.384 -1.124 RESID 103 (C): N 112.400 112.400 115.776 -3.376 RESID 103 (C): HA 4.240 4.240 4.219 0.021 RESID 103 (C): C 170.600 170.600 173.008 -2.408 RESID 103 (C): CA 56.100 56.100 57.840 -1.740 RESID 103 (C): CB 29.600 29.600 26.538 3.062 RESID 103 (C): H 6.920 6.920 7.676 -0.756 RESID 104 (A): N 119.600 119.600 120.660 -1.060 RESID 104 (A): HA 4.210 4.210 3.828 0.382 RESID 104 (A): C 176.300 176.300 175.910 0.390 RESID 104 (A): CA 51.600 51.600 52.515 -0.915 RESID 104 (A): CB 19.400 19.400 18.314 1.086 RESID 104 (A): H 7.840 7.840 7.500 0.340 RESID 105 (L): N 117.100 117.100 119.941 -2.841 RESID 105 (L): HA 3.780 3.780 3.984 -0.204 RESID 105 (L): C 175.400 175.400 177.581 -2.181 RESID 105 (L): CA 53.600 53.600 54.750 -1.150 RESID 105 (L): CB 37.400 37.400 39.643 -2.243 RESID 105 (L): H 7.610 7.610 8.088 -0.478 RESID 106 (L): N 124.700 124.700 126.962 -2.262 RESID 106 (L): HA 4.600 4.600 4.443 0.157 RESID 106 (L): C 177.600 177.600 177.436 0.164 RESID 106 (L): CA 56.300 56.300 56.673 -0.373 RESID 106 (L): CB 46.000 46.000 43.073 2.927 RESID 106 (L): H 8.160 8.160 8.533 -0.373 RESID 107 (L): N 121.400 121.400 119.986 1.414 RESID 107 (L): HA 5.110 5.110 4.912 0.198 RESID 107 (L): CA 51.700 51.700 51.608 0.092 RESID 107 (L): CB 44.600 44.600 45.615 -1.015 RESID 107 (L): H 7.930 7.930 8.112 -0.182 RESID 108 (P): HA 3.430 3.430 4.337 -0.907 RESID 108 (P): C 176.500 176.500 175.754 0.746 RESID 108 (P): CA 62.400 62.400 61.326 1.074 RESID 108 (P): CB 32.800 32.800 32.037 0.763 N HA C CA CB H RESID 11 (M): -0.674 -0.445 0.916 -1.180 -1.857 -0.594 RESID 12 (S): 0.547 -0.399 -0.473 3.534 -1.363 0.262 RESID 13 (W): -5.160 0.315 0.095 -3.033 0.943 -1.414 RESID 14 (Y): -0.470 0.461 0.376 -1.742 -0.875 0.007 RESID 15 (H): 0.335 -0.265 -1.695 -1.975 -2.642 0.370 RESID 16 (R): -0.993 -0.043 0.484 -1.014 -0.655 -0.844 RESID 17 (D): 0.875 -0.181 0.356 1.758 -1.000 0.863 RESID 18 (L): -2.037 -0.263 1.322 -0.068 -1.188 -0.769 RESID 19 (S): 3.821 -0.296 -1.588 1.679 0.481 0.272 RESID 20 (R): -1.242 -0.405 0.710 1.427 0.466 0.042 RESID 21 (A): -3.372 -0.032 1.104 0.492 0.096 0.196 RESID 22 (A): 0.233 -0.013 1.199 0.217 0.883 -0.506 RESID 23 (A): -0.311 -0.043 -0.720 0.081 1.097 0.784 RESID 24 (E): -2.613 -0.142 0.222 0.890 -1.039 0.016 RESID 25 (E): 0.238 -0.025 -0.443 0.313 -0.249 -0.049 RESID 26 (L): -1.062 -0.128 1.404 0.520 0.660 -0.025 RESID 27 (L): -1.418 0.128 -1.253 -0.543 0.807 0.019 RESID 28 (A): -0.624 -0.080 1.379 0.063 -0.220 0.235 RESID 29 (R): -2.192 -0.120 0.514 -0.270 -0.189 -0.486 RESID 30 (A): 4.291 -0.147 3.122 1.250 -0.858 -0.005 RESID 31 (G): -3.968 ----- -0.412 3.300 ----- -0.174 RESID 32 (R): 1.721 0.578 2.521 -2.303 3.023 -1.348 RESID 33 (D): 8.892 0.005 0.831 1.255 -1.251 1.102 RESID 34 (G): -4.832 ----- 1.088 -0.014 ----- 0.731 RESID 35 (S): 2.683 0.254 -0.784 1.777 0.112 0.148 RESID 36 (F): 0.486 0.007 -2.502 1.113 1.427 -0.005 RESID 37 (L): -3.248 -0.201 0.402 0.354 -0.256 0.141 RESID 38 (V): 0.629 0.075 -1.794 0.044 -0.122 1.278 RESID 39 (R): 2.739 0.298 0.513 -0.999 -0.075 0.133 RESID 40 (D): 1.044 -0.591 0.274 2.151 -1.549 0.795 RESID 41 (S): -10.426 -0.471 0.655 0.926 0.856 -0.821 RESID 42 (E): -0.639 0.382 -0.835 -1.518 -0.011 1.412 RESID 43 (S): -0.575 0.280 -1.724 -0.820 2.104 -0.543 RESID 44 (V): 3.160 0.148 -1.707 -2.418 1.140 0.203 RESID 45 (A): 11.125 -0.226 1.726 1.449 -1.118 0.199 RESID 46 (G): 3.342 ----- -0.830 0.279 ----- 0.218 RESID 47 (A): -6.208 0.278 2.298 -1.524 -0.445 -0.211 RESID 48 (F): -1.021 -0.348 -0.216 1.338 0.370 0.687 RESID 49 (A): 5.205 0.018 -0.037 0.766 -2.519 0.436 RESID 50 (L): 4.696 -0.418 -0.722 0.393 -1.357 0.742 RESID 51 (C): -0.331 0.679 -0.802 0.174 3.259 0.311 RESID 52 (V): -1.609 -0.157 -0.562 -0.413 1.132 0.610 RESID 53 (L): 4.651 -0.335 0.962 0.871 -1.288 0.579 RESID 54 (Y): 2.360 0.153 1.273 0.347 0.887 0.882 RESID 55 (Q): -0.080 -0.115 0.426 -0.376 -1.389 0.863 RESID 56 (K): -11.443 -0.418 0.059 1.043 -1.759 0.268 RESID 57 (H): 1.108 0.063 -0.368 -0.170 0.230 0.336 RESID 58 (V): -3.191 -0.291 -0.036 1.454 -1.362 -0.024 RESID 59 (H): 5.735 -0.233 0.823 0.556 -1.539 0.585 RESID 60 (T): -0.543 0.034 0.072 1.066 -0.466 0.419 RESID 61 (Y): 2.988 -0.019 -0.291 -0.540 0.416 0.999 RESID 62 (R): 0.967 -0.036 -0.580 -0.260 0.015 0.259 RESID 63 (I): 3.720 0.033 0.488 -0.179 -1.045 0.631 RESID 64 (L): -2.421 0.286 ----- -0.106 3.368 -0.008 RESID 65 (P): ----- 0.756 0.590 -1.826 0.180 ----- RESID 66 (D): 6.775 0.266 1.106 -1.093 0.414 0.779 RESID 67 (G): -4.270 ----- 0.713 -0.082 ----- -0.190 RESID 68 (E): 0.970 -0.003 0.544 -0.640 0.201 0.677 RESID 69 (D): -2.488 -0.092 0.568 1.444 -1.145 0.274 RESID 70 (F): -0.750 0.042 0.987 1.989 0.887 1.133 RESID 71 (L): 1.423 -0.323 -0.260 0.277 3.236 0.680 RESID 72 (A): -5.715 0.398 0.559 0.851 2.378 0.303 RESID 73 (V): -2.016 -0.094 -1.192 -0.227 0.456 0.693 RESID 74 (Q): 0.887 0.084 0.072 0.600 1.602 0.610 RESID 75 (T): -4.255 0.427 0.209 -1.538 0.691 0.519 RESID 76 (S): 0.485 -0.177 1.351 0.659 -1.973 0.146 RESID 77 (Q): -4.759 -0.036 0.338 0.328 1.448 -0.388 RESID 78 (G): -1.195 ----- 0.386 0.337 ----- 0.206 RESID 79 (V): -1.187 -0.180 ----- 0.838 0.088 -0.288 RESID 80 (P): ----- -0.051 0.830 0.154 0.968 ----- RESID 81 (V): -2.517 0.032 0.061 1.178 0.324 0.109 RESID 82 (R): -2.098 -0.061 -0.818 1.560 0.905 -0.510 RESID 83 (R): -0.320 1.081 0.993 -0.947 2.809 -0.139 RESID 84 (F): -3.811 0.149 -0.327 0.443 2.490 0.798 RESID 85 (Q): 2.774 -0.536 -0.099 1.633 -0.080 0.846 RESID 86 (T): -10.241 0.037 -0.682 -1.295 2.502 -0.334 RESID 87 (L): -1.364 -0.248 -0.001 -0.156 1.157 0.367 RESID 88 (G): -1.405 ----- 0.401 0.290 ----- 0.165 RESID 89 (E): 0.398 -0.200 -0.915 0.474 1.847 -0.032 RESID 90 (L): 0.917 0.243 -0.897 1.532 0.788 -0.102 RESID 91 (I): 1.859 -0.266 -0.697 -1.607 -0.302 0.259 RESID 92 (G): -4.220 ----- 0.685 -0.115 ----- -0.034 RESID 93 (L): 1.887 -0.034 -0.082 -0.015 -1.781 -0.218 RESID 94 (Y): -3.600 -0.192 -2.104 3.123 -0.063 -0.786 RESID 95 (A): 2.331 0.085 -0.157 0.521 0.054 -0.017 RESID 96 (Q): -1.828 -0.117 ----- 0.152 0.155 0.301 RESID 97 (P): ----- 0.030 0.918 -1.382 0.991 ----- RESID 98 (N): -7.426 -0.100 0.212 0.713 -1.429 0.718 RESID 99 (Q): -3.719 0.282 1.731 -1.754 1.198 0.463 RESID 100 (G): 0.929 ----- 0.526 0.816 ----- 0.138 RESID 101 (L): -2.954 0.322 -0.145 -1.192 0.126 0.510 RESID 102 (V): -6.552 0.040 -2.507 -0.942 -0.920 -1.124 RESID 103 (C): -3.376 0.021 -2.408 -1.740 3.062 -0.756 RESID 104 (A): -1.060 0.382 0.390 -0.915 1.086 0.340 RESID 105 (L): -2.841 -0.204 -2.181 -1.150 -2.243 -0.478 RESID 106 (L): -2.262 0.157 0.164 -0.373 2.927 -0.373 RESID 107 (L): 1.414 0.198 ----- 0.092 -1.015 -0.182 RESID 108 (P): ----- -0.907 0.746 1.074 0.763 ----- DATA CS_STAT_INFO N RMS: 3.740 ppm Count: 94 Average Difference: 0.641 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 90 Average Difference: 0.013 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 95 Average Difference: -0.072 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 99 Average Difference: -0.144 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 91 Average Difference: -0.198 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 94 Average Difference: -0.163 +/- 0.556 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.960 0.040 RESID 10 (H): CA 55.900 55.900 55.709 0.191 RESID 10 (H): CB 29.900 29.900 29.958 -0.058 RESID 11 (M): N 120.400 120.400 129.114 -8.714 RESID 11 (M): HA 4.000 4.000 4.361 -0.361 RESID 11 (M): C 177.500 177.500 175.582 1.918 RESID 11 (M): CA 54.100 54.100 53.441 0.659 RESID 11 (M): CB 31.500 31.500 29.766 1.734 RESID 11 (M): H 7.800 7.800 8.262 -0.462 RESID 12 (S): N 118.600 118.600 117.677 0.923 RESID 12 (S): HA 3.860 3.860 4.015 -0.155 RESID 12 (S): C 173.900 173.900 174.284 -0.384 RESID 12 (S): CA 61.200 61.200 61.414 -0.214 RESID 12 (S): CB 62.500 62.500 61.989 0.511 RESID 12 (S): H 8.520 8.520 8.242 0.278 RESID 13 (W): N 113.400 113.400 119.132 -5.732 RESID 13 (W): HA 4.890 4.890 4.762 0.128 RESID 13 (W): C 176.000 176.000 174.988 1.012 RESID 13 (W): CA 53.800 53.800 54.837 -1.037 RESID 13 (W): CB 30.100 30.100 28.883 1.217 RESID 13 (W): H 6.180 6.180 7.084 -0.904 RESID 14 (Y): N 123.200 123.200 123.350 -0.150 RESID 14 (Y): HA 5.570 5.570 5.719 -0.149 RESID 14 (Y): C 174.700 174.700 173.374 1.326 RESID 14 (Y): CA 56.000 56.000 55.901 0.099 RESID 14 (Y): CB 37.900 37.900 39.601 -1.701 RESID 14 (Y): H 7.430 7.430 7.462 -0.032 RESID 15 (H): N 126.900 126.900 126.891 0.009 RESID 15 (H): HA 4.550 4.550 4.723 -0.173 RESID 15 (H): C 173.300 173.300 174.097 -0.797 RESID 15 (H): CA 53.100 53.100 54.449 -1.349 RESID 15 (H): CB 30.400 30.400 31.530 -1.130 RESID 15 (H): H 8.680 8.680 8.195 0.485 RESID 16 (R): N 122.500 122.500 124.261 -1.761 RESID 16 (R): HA 3.950 3.950 4.145 -0.195 RESID 16 (R): C 176.100 176.100 176.936 -0.836 RESID 16 (R): CA 57.300 57.300 56.448 0.852 RESID 16 (R): CB 30.100 30.100 30.428 -0.328 RESID 16 (R): H 7.740 7.740 8.287 -0.547 RESID 17 (D): N 119.100 119.100 119.864 -0.764 RESID 17 (D): HA 4.520 4.520 4.308 0.212 RESID 17 (D): C 174.900 174.900 174.696 0.204 RESID 17 (D): CA 54.800 54.800 55.706 -0.906 RESID 17 (D): CB 39.900 39.900 40.859 -0.959 RESID 17 (D): H 8.900 8.900 8.626 0.274 RESID 18 (L): N 121.000 121.000 122.289 -1.289 RESID 18 (L): HA 4.510 4.510 4.654 -0.144 RESID 18 (L): C 176.300 176.300 175.336 0.964 RESID 18 (L): CA 54.500 54.500 53.684 0.816 RESID 18 (L): CB 44.800 44.800 43.569 1.231 RESID 18 (L): H 7.280 7.280 7.377 -0.097 RESID 19 (S): N 123.400 123.400 120.694 2.706 RESID 19 (S): HA 4.440 4.440 4.668 -0.228 RESID 19 (S): C 173.900 173.900 175.578 -1.678 RESID 19 (S): CA 57.700 57.700 57.757 -0.057 RESID 19 (S): CB 65.200 65.200 65.470 -0.270 RESID 19 (S): H 8.650 8.650 8.746 -0.096 RESID 20 (R): N 121.700 121.700 122.798 -1.098 RESID 20 (R): HA 3.710 3.710 4.066 -0.356 RESID 20 (R): C 178.200 178.200 177.933 0.267 RESID 20 (R): CA 60.600 60.600 59.010 1.590 RESID 20 (R): CB 30.100 30.100 29.245 0.855 RESID 20 (R): H 8.970 8.970 8.487 0.483 RESID 21 (A): N 119.900 119.900 122.398 -2.498 RESID 21 (A): HA 4.040 4.040 4.121 -0.081 RESID 21 (A): C 180.600 180.600 179.172 1.428 RESID 21 (A): CA 55.200 55.200 54.703 0.497 RESID 21 (A): CB 18.300 18.300 18.128 0.172 RESID 21 (A): H 8.670 8.670 8.391 0.279 RESID 22 (A): N 121.000 121.000 120.262 0.738 RESID 22 (A): HA 4.130 4.130 4.047 0.083 RESID 22 (A): C 180.900 180.900 179.268 1.632 RESID 22 (A): CA 54.700 54.700 54.233 0.467 RESID 22 (A): CB 19.000 19.000 18.533 0.467 RESID 22 (A): H 7.890 7.890 7.604 0.286 RESID 23 (A): N 121.700 121.700 122.270 -0.570 RESID 23 (A): HA 3.880 3.880 4.014 -0.134 RESID 23 (A): C 178.700 178.700 179.355 -0.655 RESID 23 (A): CA 55.100 55.100 55.039 0.061 RESID 23 (A): CB 19.200 19.200 18.062 1.137 RESID 23 (A): H 8.570 8.570 8.110 0.460 RESID 24 (E): N 116.500 116.500 120.190 -3.690 RESID 24 (E): HA 3.760 3.760 3.970 -0.210 RESID 24 (E): C 178.900 178.900 178.685 0.215 RESID 24 (E): CA 60.500 60.500 59.552 0.948 RESID 24 (E): CB 28.500 28.500 29.373 -0.873 RESID 24 (E): H 8.200 8.200 8.221 -0.021 RESID 25 (E): N 120.000 120.000 119.912 0.088 RESID 25 (E): HA 4.060 4.060 4.074 -0.014 RESID 25 (E): C 178.400 178.400 178.935 -0.535 RESID 25 (E): CA 59.400 59.400 59.121 0.279 RESID 25 (E): CB 29.500 29.500 29.717 -0.217 RESID 25 (E): H 7.690 7.690 7.753 -0.063 RESID 26 (L): N 120.200 120.200 121.096 -0.896 RESID 26 (L): HA 3.910 3.910 4.025 -0.115 RESID 26 (L): C 180.200 180.200 179.014 1.186 RESID 26 (L): CA 58.200 58.200 57.826 0.374 RESID 26 (L): CB 42.400 42.400 41.562 0.838 RESID 26 (L): H 7.840 7.840 7.759 0.081 RESID 27 (L): N 117.800 117.800 118.220 -0.420 RESID 27 (L): HA 3.980 3.980 3.913 0.067 RESID 27 (L): C 177.800 177.800 179.076 -1.276 RESID 27 (L): CA 57.600 57.600 57.918 -0.318 RESID 27 (L): CB 41.900 41.900 41.315 0.585 RESID 27 (L): H 7.960 7.960 8.287 -0.327 RESID 28 (A): N 120.600 120.600 121.054 -0.454 RESID 28 (A): HA 3.900 3.900 4.044 -0.144 RESID 28 (A): C 180.900 180.900 178.861 2.039 RESID 28 (A): CA 55.200 55.200 54.857 0.343 RESID 28 (A): CB 17.900 17.900 18.215 -0.315 RESID 28 (A): H 8.160 8.160 7.907 0.253 RESID 29 (R): N 116.200 116.200 117.647 -1.447 RESID 29 (R): HA 3.960 3.960 4.173 -0.213 RESID 29 (R): C 178.000 178.000 177.745 0.255 RESID 29 (R): CA 58.600 58.600 58.155 0.445 RESID 29 (R): CB 30.300 30.300 30.764 -0.464 RESID 29 (R): H 7.760 7.760 8.022 -0.262 RESID 30 (A): N 123.200 123.200 119.751 3.449 RESID 30 (A): HA 4.200 4.200 4.400 -0.200 RESID 30 (A): C 182.000 182.000 178.467 3.533 RESID 30 (A): CA 54.900 54.900 53.575 1.325 RESID 30 (A): CB 18.700 18.700 19.695 -0.995 RESID 30 (A): H 7.580 7.580 7.780 -0.200 RESID 31 (G): N 102.400 102.400 105.834 -3.434 RESID 31 (G): C 174.800 174.800 174.945 -0.145 RESID 31 (G): CA 48.100 48.100 44.825 3.275 RESID 31 (G): H 7.690 7.690 7.932 -0.242 RESID 32 (R): N 121.100 121.100 120.445 0.655 RESID 32 (R): HA 4.460 4.460 3.913 0.547 RESID 32 (R): C 176.500 176.500 173.676 2.824 RESID 32 (R): CA 55.400 55.400 57.273 -1.873 RESID 32 (R): CB 32.600 32.600 29.230 3.370 RESID 32 (R): H 7.040 7.040 8.281 -1.241 RESID 33 (D): N 126.100 126.100 117.528 8.572 RESID 33 (D): HA 4.770 4.770 4.637 0.133 RESID 33 (D): C 176.800 176.800 175.771 1.029 RESID 33 (D): CA 56.000 56.000 54.613 1.387 RESID 33 (D): CB 41.000 41.000 41.834 -0.834 RESID 33 (D): H 9.110 9.110 7.890 1.220 RESID 34 (G): N 109.400 109.400 112.794 -3.394 RESID 34 (G): C 175.800 175.800 174.602 1.198 RESID 34 (G): CA 46.000 46.000 45.620 0.380 RESID 34 (G): H 9.440 9.440 8.429 1.011 RESID 35 (S): N 120.400 120.400 117.907 2.493 RESID 35 (S): HA 5.990 5.990 5.589 0.401 RESID 35 (S): C 173.400 173.400 174.072 -0.672 RESID 35 (S): CA 59.800 59.800 58.508 1.292 RESID 35 (S): CB 63.700 63.700 63.380 0.320 RESID 35 (S): H 8.050 8.050 7.773 0.277 RESID 36 (F): N 122.000 122.000 122.692 -0.692 RESID 36 (F): HA 6.040 6.040 5.846 0.194 RESID 36 (F): C 170.900 170.900 173.425 -2.525 RESID 36 (F): CA 56.300 56.300 55.342 0.958 RESID 36 (F): CB 44.400 44.400 42.964 1.436 RESID 36 (F): H 8.730 8.730 8.781 -0.051 RESID 37 (L): N 112.500 112.500 114.902 -2.402 RESID 37 (L): HA 5.050 5.050 4.855 0.195 RESID 37 (L): C 175.100 175.100 174.822 0.278 RESID 37 (L): CA 54.500 54.500 54.341 0.159 RESID 37 (L): CB 45.200 45.200 45.284 -0.084 RESID 37 (L): H 9.000 9.000 8.803 0.197 RESID 38 (V): N 120.200 120.200 118.787 1.413 RESID 38 (V): HA 5.480 5.480 5.357 0.123 RESID 38 (V): C 173.600 173.600 175.754 -2.154 RESID 38 (V): CA 61.200 61.200 60.992 0.208 RESID 38 (V): CB 35.200 35.200 35.201 -0.001 RESID 38 (V): H 9.830 9.830 9.166 0.664 RESID 39 (R): N 124.000 124.000 123.736 0.264 RESID 39 (R): HA 5.520 5.520 5.002 0.518 RESID 39 (R): C 174.700 174.700 174.301 0.399 RESID 39 (R): CA 52.800 52.800 54.686 -1.886 RESID 39 (R): CB 34.200 34.200 33.309 0.891 RESID 39 (R): H 9.240 9.240 9.315 -0.075 RESID 40 (D): N 122.800 122.800 119.912 2.888 RESID 40 (D): HA 4.950 4.950 4.869 0.081 RESID 40 (D): C 176.500 176.500 175.846 0.654 RESID 40 (D): CA 55.900 55.900 53.219 2.680 RESID 40 (D): CB 40.900 40.900 41.708 -0.808 RESID 40 (D): H 9.060 9.060 8.387 0.673 RESID 41 (S): N 113.600 113.600 117.307 -3.707 RESID 41 (S): HA 4.200 4.200 4.305 -0.105 RESID 41 (S): C 175.700 175.700 174.650 1.050 RESID 41 (S): CA 58.400 58.400 59.202 -0.801 RESID 41 (S): CB 63.900 63.900 63.914 -0.014 RESID 41 (S): H 7.870 7.870 8.068 -0.198 RESID 42 (E): N 127.200 127.200 124.711 2.489 RESID 42 (E): HA 4.390 4.390 4.115 0.275 RESID 42 (E): C 176.500 176.500 175.876 0.624 RESID 42 (E): CA 57.700 57.700 56.951 0.749 RESID 42 (E): CB 29.500 29.500 27.942 1.558 RESID 42 (E): H 9.600 9.600 8.671 0.929 RESID 43 (S): N 113.400 113.400 115.159 -1.759 RESID 43 (S): HA 4.590 4.590 4.085 0.505 RESID 43 (S): C 174.000 174.000 174.527 -0.527 RESID 43 (S): CA 59.400 59.400 59.698 -0.298 RESID 43 (S): CB 65.100 65.100 62.036 3.064 RESID 43 (S): H 8.110 8.110 8.661 -0.551 RESID 44 (V): N 123.200 123.200 114.696 8.504 RESID 44 (V): HA 4.140 4.140 3.995 0.145 RESID 44 (V): C 174.800 174.800 176.711 -1.911 RESID 44 (V): CA 61.700 61.700 64.585 -2.885 RESID 44 (V): CB 33.700 33.700 31.968 1.732 RESID 44 (V): H 7.620 7.620 7.354 0.266 RESID 45 (A): N 130.900 130.900 120.908 9.992 RESID 45 (A): HA 4.150 4.150 4.367 -0.217 RESID 45 (A): C 178.700 178.700 177.373 1.327 RESID 45 (A): CA 53.700 53.700 52.470 1.230 RESID 45 (A): CB 18.100 18.100 19.260 -1.160 RESID 45 (A): H 8.480 8.480 8.066 0.414 RESID 46 (G): N 111.400 111.400 105.941 5.459 RESID 46 (G): C 171.700 171.700 173.921 -2.221 RESID 46 (G): CA 45.400 45.400 45.037 0.363 RESID 46 (G): H 8.600 8.600 8.511 0.089 RESID 47 (A): N 117.600 117.600 121.768 -4.168 RESID 47 (A): HA 4.880 4.880 4.385 0.495 RESID 47 (A): C 177.200 177.200 176.081 1.119 RESID 47 (A): CA 49.800 49.800 51.116 -1.316 RESID 47 (A): CB 21.700 21.700 20.821 0.879 RESID 47 (A): H 7.340 7.340 7.362 -0.022 RESID 48 (F): N 117.100 117.100 118.951 -1.851 RESID 48 (F): HA 5.370 5.370 5.010 0.360 RESID 48 (F): C 174.100 174.100 174.765 -0.665 RESID 48 (F): CA 56.500 56.500 57.092 -0.592 RESID 48 (F): CB 43.900 43.900 42.943 0.957 RESID 48 (F): H 9.160 9.160 8.257 0.903 RESID 49 (A): N 125.600 125.600 121.603 3.997 RESID 49 (A): HA 5.190 5.190 5.150 0.040 RESID 49 (A): C 174.900 174.900 175.169 -0.269 RESID 49 (A): CA 51.200 51.200 50.225 0.975 RESID 49 (A): CB 20.400 20.400 22.518 -2.118 RESID 49 (A): H 9.630 9.630 8.637 0.993 RESID 50 (L): N 127.100 127.100 123.589 3.511 RESID 50 (L): HA 5.070 5.070 5.330 -0.260 RESID 50 (L): C 174.500 174.500 175.246 -0.746 RESID 50 (L): CA 54.000 54.000 53.769 0.231 RESID 50 (L): CB 43.900 43.900 44.917 -1.017 RESID 50 (L): H 9.350 9.350 8.660 0.690 RESID 51 (C): N 127.300 127.300 128.191 -0.891 RESID 51 (C): HA 5.410 5.410 4.657 0.753 RESID 51 (C): C 173.000 173.000 172.830 0.170 RESID 51 (C): CA 57.200 57.200 56.901 0.298 RESID 51 (C): CB 30.400 30.400 28.194 2.206 RESID 51 (C): H 9.300 9.300 8.811 0.489 RESID 52 (V): N 123.100 123.100 129.223 -6.123 RESID 52 (V): HA 5.160 5.160 4.774 0.386 RESID 52 (V): C 173.800 173.800 173.905 -0.105 RESID 52 (V): CA 59.900 59.900 60.898 -0.998 RESID 52 (V): CB 36.300 36.300 34.649 1.651 RESID 52 (V): H 9.460 9.460 8.402 1.058 RESID 53 (L): N 130.700 130.700 128.368 2.332 RESID 53 (L): HA 4.980 4.980 5.302 -0.322 RESID 53 (L): C 175.200 175.200 174.233 0.967 RESID 53 (L): CA 54.000 54.000 53.040 0.960 RESID 53 (L): CB 45.300 45.300 45.881 -0.581 RESID 53 (L): H 9.320 9.320 8.734 0.586 RESID 54 (Y): N 125.700 125.700 124.599 1.101 RESID 54 (Y): HA 4.910 4.910 4.858 0.052 RESID 54 (Y): C 175.400 175.400 174.271 1.129 RESID 54 (Y): CA 58.700 58.700 58.176 0.524 RESID 54 (Y): CB 41.700 41.700 41.028 0.672 RESID 54 (Y): H 9.260 9.260 8.831 0.429 RESID 55 (Q): N 129.900 129.900 127.849 2.051 RESID 55 (Q): HA 3.700 3.700 3.776 -0.076 RESID 55 (Q): C 175.900 175.900 175.261 0.639 RESID 55 (Q): CA 56.700 56.700 56.607 0.093 RESID 55 (Q): CB 25.600 25.600 26.100 -0.500 RESID 55 (Q): H 9.750 9.750 8.861 0.889 RESID 56 (K): N 107.600 107.600 112.928 -5.328 RESID 56 (K): HA 3.440 3.440 3.818 -0.378 RESID 56 (K): C 174.800 174.800 175.077 -0.277 RESID 56 (K): CA 58.400 58.400 57.977 0.423 RESID 56 (K): CB 29.800 29.800 31.360 -1.560 RESID 56 (K): H 8.920 8.920 8.621 0.299 RESID 57 (H): N 118.200 118.200 118.349 -0.149 RESID 57 (H): HA 4.900 4.900 4.812 0.088 RESID 57 (H): C 173.400 173.400 173.047 0.353 RESID 57 (H): CA 54.300 54.300 54.985 -0.685 RESID 57 (H): CB 31.900 31.900 31.468 0.432 RESID 57 (H): H 7.980 7.980 7.643 0.337 RESID 58 (V): N 124.500 124.500 129.110 -4.610 RESID 58 (V): HA 4.340 4.340 4.586 -0.246 RESID 58 (V): C 175.700 175.700 174.774 0.926 RESID 58 (V): CA 63.100 63.100 61.431 1.669 RESID 58 (V): CB 32.000 32.000 32.148 -0.148 RESID 58 (V): H 8.800 8.800 8.461 0.339 RESID 59 (H): N 132.200 132.200 128.924 3.276 RESID 59 (H): HA 4.520 4.520 4.565 -0.045 RESID 59 (H): C 174.100 174.100 173.538 0.562 RESID 59 (H): CA 55.700 55.700 53.709 1.991 RESID 59 (H): CB 32.200 32.200 31.866 0.334 RESID 59 (H): H 9.830 9.830 8.619 1.211 RESID 60 (T): N 119.300 119.300 122.524 -3.224 RESID 60 (T): HA 5.280 5.280 4.708 0.572 RESID 60 (T): C 173.700 173.700 173.120 0.580 RESID 60 (T): CA 62.100 62.100 60.963 1.137 RESID 60 (T): CB 70.300 70.300 70.647 -0.347 RESID 60 (T): H 8.420 8.420 8.231 0.189 RESID 61 (Y): N 127.000 127.000 124.467 2.533 RESID 61 (Y): HA 4.800 4.800 4.650 0.150 RESID 61 (Y): C 175.000 175.000 174.988 0.012 RESID 61 (Y): CA 56.500 56.500 56.815 -0.315 RESID 61 (Y): CB 40.900 40.900 39.152 1.748 RESID 61 (Y): H 9.810 9.810 8.849 0.961 RESID 62 (R): N 124.200 124.200 125.704 -1.504 RESID 62 (R): HA 4.710 4.710 4.615 0.095 RESID 62 (R): C 175.000 175.000 175.495 -0.495 RESID 62 (R): CA 56.900 56.900 55.762 1.138 RESID 62 (R): CB 31.500 31.500 29.678 1.822 RESID 62 (R): H 9.240 9.240 8.760 0.480 RESID 63 (I): N 124.100 124.100 126.347 -2.247 RESID 63 (I): HA 4.760 4.760 4.060 0.700 RESID 63 (I): C 174.900 174.900 174.996 -0.096 RESID 63 (I): CA 60.500 60.500 61.741 -1.241 RESID 63 (I): CB 39.600 39.600 38.174 1.426 RESID 63 (I): H 8.810 8.810 8.085 0.725 RESID 64 (L): N 126.200 126.200 130.462 -4.262 RESID 64 (L): HA 5.200 5.200 4.733 0.467 RESID 64 (L): CA 51.600 51.600 51.799 -0.199 RESID 64 (L): CB 44.200 44.200 41.767 2.433 RESID 64 (L): H 8.660 8.660 8.543 0.117 RESID 65 (P): HA 5.230 5.230 4.382 0.848 RESID 65 (P): C 177.000 177.000 176.749 0.251 RESID 65 (P): CA 62.500 62.500 64.163 -1.663 RESID 65 (P): CB 32.300 32.300 32.166 0.134 RESID 66 (D): N 124.500 124.500 116.688 7.812 RESID 66 (D): HA 4.900 4.900 4.362 0.538 RESID 66 (D): C 177.200 177.200 175.297 1.903 RESID 66 (D): CA 52.600 52.600 55.156 -2.555 RESID 66 (D): CB 43.000 43.000 40.075 2.925 RESID 66 (D): H 8.650 8.650 8.580 0.070 RESID 67 (G): N 108.300 108.300 105.422 2.878 RESID 67 (G): C 174.700 174.700 172.967 1.733 RESID 67 (G): CA 45.900 45.900 45.013 0.887 RESID 67 (G): H 8.420 8.420 7.935 0.485 RESID 68 (E): N 120.300 120.300 118.155 2.145 RESID 68 (E): HA 4.340 4.340 4.328 0.012 RESID 68 (E): C 176.100 176.100 176.628 -0.528 RESID 68 (E): CA 56.800 56.800 56.302 0.498 RESID 68 (E): CB 30.300 30.300 30.263 0.037 RESID 68 (E): H 8.580 8.580 8.511 0.069 RESID 69 (D): N 115.000 115.000 121.317 -6.317 RESID 69 (D): HA 4.520 4.520 4.237 0.283 RESID 69 (D): C 175.500 175.500 175.586 -0.086 RESID 69 (D): CA 55.900 55.900 55.505 0.395 RESID 69 (D): CB 40.600 40.600 41.247 -0.647 RESID 69 (D): H 8.360 8.360 8.425 -0.065 RESID 70 (F): N 117.200 117.200 115.540 1.660 RESID 70 (F): HA 4.990 4.990 4.797 0.193 RESID 70 (F): C 175.700 175.700 175.271 0.429 RESID 70 (F): CA 57.600 57.600 56.704 0.896 RESID 70 (F): CB 41.700 41.700 43.085 -1.385 RESID 70 (F): H 8.120 8.120 7.812 0.308 RESID 71 (L): N 120.900 120.900 119.209 1.691 RESID 71 (L): HA 4.950 4.950 5.033 -0.083 RESID 71 (L): C 175.900 175.900 175.754 0.146 RESID 71 (L): CA 53.900 53.900 53.880 0.020 RESID 71 (L): CB 45.700 45.700 43.706 1.994 RESID 71 (L): H 9.330 9.330 9.100 0.230 RESID 72 (A): N 121.500 121.500 126.657 -5.157 RESID 72 (A): HA 5.210 5.210 4.563 0.647 RESID 72 (A): C 176.900 176.900 176.956 -0.056 RESID 72 (A): CA 51.500 51.500 50.922 0.578 RESID 72 (A): CB 23.000 23.000 20.264 2.736 RESID 72 (A): H 8.670 8.670 8.466 0.204 RESID 73 (V): N 122.700 122.700 123.229 -0.529 RESID 73 (V): HA 4.580 4.580 4.259 0.321 RESID 73 (V): C 175.100 175.100 175.603 -0.503 RESID 73 (V): CA 61.800 61.800 61.459 0.341 RESID 73 (V): CB 33.800 33.800 32.158 1.642 RESID 73 (V): H 9.310 9.310 8.330 0.980 RESID 74 (Q): N 128.600 128.600 127.816 0.784 RESID 74 (Q): HA 4.710 4.710 4.561 0.149 RESID 74 (Q): C 175.900 175.900 176.385 -0.485 RESID 74 (Q): CA 55.100 55.100 54.961 0.139 RESID 74 (Q): CB 29.700 29.700 27.117 2.583 RESID 74 (Q): H 9.090 9.090 8.891 0.199 RESID 75 (T): N 117.700 117.700 113.051 4.649 RESID 75 (T): HA 4.490 4.490 3.816 0.674 RESID 75 (T): C 174.700 174.700 174.470 0.230 RESID 75 (T): CA 62.200 62.200 63.833 -1.633 RESID 75 (T): CB 69.800 69.800 69.102 0.698 RESID 75 (T): H 8.510 8.510 8.009 0.501 RESID 76 (S): N 115.300 115.300 112.404 2.896 RESID 76 (S): HA 4.540 4.540 4.696 -0.156 RESID 76 (S): C 174.200 174.200 174.836 -0.636 RESID 76 (S): CA 58.600 58.600 56.989 1.611 RESID 76 (S): CB 64.200 64.200 65.204 -1.004 RESID 76 (S): H 8.250 8.250 7.426 0.824 RESID 77 (Q): N 120.500 120.500 120.712 -0.212 RESID 77 (Q): HA 4.220 4.220 4.214 0.006 RESID 77 (Q): C 176.900 176.900 176.341 0.559 RESID 77 (Q): CA 57.300 57.300 58.085 -0.785 RESID 77 (Q): CB 28.900 28.900 28.825 0.075 RESID 77 (Q): H 8.510 8.510 8.646 -0.136 RESID 78 (G): N 110.300 110.300 106.547 3.753 RESID 78 (G): C 173.800 173.800 173.775 0.025 RESID 78 (G): CA 45.500 45.500 44.627 0.873 RESID 78 (G): H 8.610 8.610 8.458 0.152 RESID 79 (V): N 119.500 119.500 117.204 2.296 RESID 79 (V): HA 4.550 4.550 4.454 0.096 RESID 79 (V): CA 59.500 59.500 59.651 -0.151 RESID 79 (V): CB 32.800 32.800 31.841 0.959 RESID 79 (V): H 7.400 7.400 7.627 -0.227 RESID 80 (P): HA 4.420 4.420 4.454 -0.034 RESID 80 (P): C 176.900 176.900 176.214 0.686 RESID 80 (P): CA 63.300 63.300 62.773 0.527 RESID 80 (P): CB 32.300 32.300 29.221 3.079 RESID 81 (V): N 121.600 121.600 119.808 1.792 RESID 81 (V): HA 4.040 4.040 3.861 0.179 RESID 81 (V): C 175.800 175.800 176.031 -0.231 RESID 81 (V): CA 63.000 63.000 62.814 0.186 RESID 81 (V): CB 32.800 32.800 32.759 0.041 RESID 81 (V): H 8.390 8.390 7.681 0.709 RESID 82 (R): N 125.400 125.400 122.445 2.955 RESID 82 (R): HA 4.450 4.450 4.392 0.058 RESID 82 (R): C 173.900 173.900 174.689 -0.789 RESID 82 (R): CA 55.000 55.000 53.804 1.196 RESID 82 (R): CB 32.300 32.300 31.318 0.982 RESID 82 (R): H 8.170 8.170 8.477 -0.307 RESID 83 (R): N 121.200 121.200 121.815 -0.615 RESID 83 (R): HA 5.330 5.330 4.149 1.181 RESID 83 (R): C 175.600 175.600 175.036 0.564 RESID 83 (R): CA 54.500 54.500 55.620 -1.120 RESID 83 (R): CB 33.500 33.500 30.495 3.005 RESID 83 (R): H 8.060 8.060 8.168 -0.108 RESID 84 (F): N 118.600 118.600 122.388 -3.788 RESID 84 (F): HA 4.950 4.950 4.863 0.087 RESID 84 (F): C 175.200 175.200 176.141 -0.941 RESID 84 (F): CA 57.100 57.100 56.508 0.592 RESID 84 (F): CB 44.500 44.500 41.884 2.616 RESID 84 (F): H 9.320 9.320 8.114 1.206 RESID 85 (Q): N 120.800 120.800 119.237 1.563 RESID 85 (Q): HA 4.050 4.050 4.548 -0.498 RESID 85 (Q): C 176.000 176.000 174.524 1.476 RESID 85 (Q): CA 58.400 58.400 55.705 2.695 RESID 85 (Q): CB 30.300 30.300 31.147 -0.847 RESID 85 (Q): H 9.660 9.660 8.973 0.687 RESID 86 (T): N 103.000 103.000 114.775 -11.775 RESID 86 (T): HA 4.810 4.810 4.523 0.287 RESID 86 (T): C 174.500 174.500 174.614 -0.114 RESID 86 (T): CA 58.700 58.700 60.700 -2.000 RESID 86 (T): CB 73.400 73.400 71.045 2.355 RESID 86 (T): H 7.260 7.260 7.844 -0.584 RESID 87 (L): N 122.200 122.200 125.882 -3.682 RESID 87 (L): HA 3.830 3.830 3.962 -0.132 RESID 87 (L): C 178.600 178.600 178.375 0.225 RESID 87 (L): CA 57.100 57.100 56.863 0.237 RESID 87 (L): CB 42.400 42.400 41.389 1.011 RESID 87 (L): H 9.150 9.150 8.749 0.401 RESID 88 (G): N 105.200 105.200 107.286 -2.086 RESID 88 (G): C 176.900 176.900 176.320 0.580 RESID 88 (G): CA 47.400 47.400 47.275 0.125 RESID 88 (G): H 8.870 8.870 8.532 0.338 RESID 89 (E): N 122.000 122.000 121.419 0.581 RESID 89 (E): HA 3.930 3.930 4.049 -0.119 RESID 89 (E): C 177.600 177.600 178.532 -0.932 RESID 89 (E): CA 58.900 58.900 58.542 0.358 RESID 89 (E): CB 31.000 31.000 29.036 1.964 RESID 89 (E): H 7.670 7.670 7.716 -0.046 RESID 90 (L): N 122.300 122.300 121.030 1.270 RESID 90 (L): HA 2.430 2.430 2.471 -0.041 RESID 90 (L): C 177.200 177.200 178.247 -1.047 RESID 90 (L): CA 58.700 58.700 57.243 1.457 RESID 90 (L): CB 42.100 42.100 41.624 0.475 RESID 90 (L): H 6.880 6.880 6.906 -0.026 RESID 91 (I): N 118.800 118.800 117.270 1.530 RESID 91 (I): HA 3.110 3.110 3.517 -0.407 RESID 91 (I): C 177.700 177.700 178.387 -0.687 RESID 91 (I): CA 61.400 61.400 63.506 -2.106 RESID 91 (I): CB 35.400 35.400 36.229 -0.829 RESID 91 (I): H 7.880 7.880 8.036 -0.156 RESID 92 (G): N 103.900 103.900 108.044 -4.144 RESID 92 (G): C 176.400 176.400 175.677 0.723 RESID 92 (G): CA 46.800 46.800 46.897 -0.097 RESID 92 (G): H 7.570 7.570 7.712 -0.142 RESID 93 (L): N 123.200 123.200 122.414 0.786 RESID 93 (L): HA 4.080 4.080 3.967 0.113 RESID 93 (L): C 179.100 179.100 178.681 0.419 RESID 93 (L): CA 57.400 57.400 57.371 0.029 RESID 93 (L): CB 40.800 40.800 42.443 -1.643 RESID 93 (L): H 7.360 7.360 7.370 -0.010 RESID 94 (Y): N 114.000 114.000 116.732 -2.732 RESID 94 (Y): HA 4.230 4.230 4.360 -0.130 RESID 94 (Y): C 175.600 175.600 178.004 -2.404 RESID 94 (Y): CA 60.200 60.200 57.398 2.802 RESID 94 (Y): CB 36.600 36.600 36.318 0.282 RESID 94 (Y): H 7.380 7.380 8.097 -0.717 RESID 95 (A): N 123.100 123.100 120.512 2.588 RESID 95 (A): HA 4.360 4.360 4.150 0.210 RESID 95 (A): C 177.300 177.300 177.135 0.165 RESID 95 (A): CA 53.900 53.900 53.339 0.561 RESID 95 (A): CB 19.000 19.000 18.697 0.303 RESID 95 (A): H 7.330 7.330 7.533 -0.203 RESID 96 (Q): N 116.500 116.500 118.884 -2.384 RESID 96 (Q): HA 4.540 4.540 4.720 -0.180 RESID 96 (Q): CA 53.000 53.000 52.940 0.060 RESID 96 (Q): CB 28.600 28.600 29.126 -0.526 RESID 96 (Q): H 7.620 7.620 7.548 0.072 RESID 97 (P): HA 4.240 4.240 4.569 -0.329 RESID 97 (P): C 176.800 176.800 177.322 -0.522 RESID 97 (P): CA 62.800 62.800 61.321 1.479 RESID 97 (P): CB 32.800 32.800 32.946 -0.146 RESID 98 (N): N 114.900 114.900 116.967 -2.067 RESID 98 (N): HA 4.480 4.480 4.355 0.125 RESID 98 (N): C 175.100 175.100 174.539 0.561 RESID 98 (N): CA 54.300 54.300 53.550 0.750 RESID 98 (N): CB 36.900 36.900 37.756 -0.856 RESID 98 (N): H 8.960 8.960 8.752 0.208 RESID 99 (Q): N 115.400 115.400 116.115 -0.715 RESID 99 (Q): HA 4.500 4.500 4.372 0.128 RESID 99 (Q): C 176.100 176.100 175.114 0.986 RESID 99 (Q): CA 54.300 54.300 55.908 -1.608 RESID 99 (Q): CB 29.600 29.600 29.372 0.228 RESID 99 (Q): H 8.610 8.610 8.079 0.531 RESID 100 (G): N 107.400 107.400 107.640 -0.240 RESID 100 (G): C 174.600 174.600 173.488 1.112 RESID 100 (G): CA 45.400 45.400 45.143 0.257 RESID 100 (G): H 8.460 8.460 7.983 0.477 RESID 101 (L): N 118.400 118.400 124.407 -6.007 RESID 101 (L): HA 4.380 4.380 4.566 -0.186 RESID 101 (L): C 178.000 178.000 178.924 -0.924 RESID 101 (L): CA 52.900 52.900 54.336 -1.436 RESID 101 (L): CB 42.400 42.400 39.736 2.664 RESID 101 (L): H 8.020 8.020 7.975 0.045 RESID 102 (V): N 114.700 114.700 124.736 -10.036 RESID 102 (V): HA 3.590 3.590 3.751 -0.161 RESID 102 (V): C 173.600 173.600 175.756 -2.156 RESID 102 (V): CA 63.600 63.600 65.381 -1.781 RESID 102 (V): CB 31.100 31.100 31.851 -0.751 RESID 102 (V): H 7.260 7.260 8.556 -1.296 RESID 103 (C): N 112.400 112.400 112.858 -0.458 RESID 103 (C): HA 4.240 4.240 4.271 -0.031 RESID 103 (C): C 170.600 170.600 174.299 -3.699 RESID 103 (C): CA 56.100 56.100 56.056 0.044 RESID 103 (C): CB 29.600 29.600 28.430 1.170 RESID 103 (C): H 6.920 6.920 7.561 -0.641 RESID 104 (A): N 119.600 119.600 121.895 -2.295 RESID 104 (A): HA 4.210 4.210 3.965 0.245 RESID 104 (A): C 176.300 176.300 176.478 -0.178 RESID 104 (A): CA 51.600 51.600 52.852 -1.252 RESID 104 (A): CB 19.400 19.400 18.208 1.192 RESID 104 (A): H 7.840 7.840 7.283 0.557 RESID 105 (L): N 117.100 117.100 120.463 -3.363 RESID 105 (L): HA 3.780 3.780 3.671 0.109 RESID 105 (L): C 175.400 175.400 175.921 -0.521 RESID 105 (L): CA 53.600 53.600 53.809 -0.209 RESID 105 (L): CB 37.400 37.400 38.894 -1.494 RESID 105 (L): H 7.610 7.610 7.964 -0.354 RESID 106 (L): N 124.700 124.700 126.130 -1.430 RESID 106 (L): HA 4.600 4.600 4.626 -0.026 RESID 106 (L): C 177.600 177.600 176.605 0.995 RESID 106 (L): CA 56.300 56.300 55.585 0.715 RESID 106 (L): CB 46.000 46.000 44.059 1.942 RESID 106 (L): H 8.160 8.160 7.920 0.240 RESID 107 (L): N 121.400 121.400 120.628 0.772 RESID 107 (L): HA 5.110 5.110 4.947 0.163 RESID 107 (L): CA 51.700 51.700 52.668 -0.968 RESID 107 (L): CB 44.600 44.600 42.261 2.339 RESID 107 (L): H 7.930 7.930 7.836 0.094 RESID 108 (P): HA 3.430 3.430 3.818 -0.388 RESID 108 (P): C 176.500 176.500 176.389 0.111 RESID 108 (P): CA 62.400 62.400 63.540 -1.140 RESID 108 (P): CB 32.800 32.800 32.155 0.645 N HA C CA CB H RESID 11 (M): -8.714 -0.361 1.918 0.659 1.734 -0.462 RESID 12 (S): 0.923 -0.155 -0.384 -0.214 0.511 0.278 RESID 13 (W): -5.732 0.128 1.012 -1.037 1.217 -0.904 RESID 14 (Y): -0.150 -0.149 1.326 0.099 -1.701 -0.032 RESID 15 (H): 0.009 -0.173 -0.797 -1.349 -1.130 0.485 RESID 16 (R): -1.761 -0.195 -0.836 0.852 -0.328 -0.547 RESID 17 (D): -0.764 0.212 0.204 -0.906 -0.959 0.274 RESID 18 (L): -1.289 -0.144 0.964 0.816 1.231 -0.097 RESID 19 (S): 2.706 -0.228 -1.678 -0.057 -0.270 -0.096 RESID 20 (R): -1.098 -0.356 0.267 1.590 0.855 0.483 RESID 21 (A): -2.498 -0.081 1.428 0.497 0.172 0.279 RESID 22 (A): 0.738 0.083 1.632 0.467 0.467 0.286 RESID 23 (A): -0.570 -0.134 -0.655 0.061 1.137 0.460 RESID 24 (E): -3.690 -0.210 0.215 0.948 -0.873 -0.021 RESID 25 (E): 0.088 -0.014 -0.535 0.279 -0.217 -0.063 RESID 26 (L): -0.896 -0.115 1.186 0.374 0.838 0.081 RESID 27 (L): -0.420 0.067 -1.276 -0.318 0.585 -0.327 RESID 28 (A): -0.454 -0.144 2.039 0.343 -0.315 0.253 RESID 29 (R): -1.447 -0.213 0.255 0.445 -0.464 -0.262 RESID 30 (A): 3.449 -0.200 3.533 1.325 -0.995 -0.200 RESID 31 (G): -3.434 ----- -0.145 3.275 ----- -0.242 RESID 32 (R): 0.655 0.547 2.824 -1.873 3.370 -1.241 RESID 33 (D): 8.572 0.133 1.029 1.387 -0.834 1.220 RESID 34 (G): -3.394 ----- 1.198 0.380 ----- 1.011 RESID 35 (S): 2.493 0.401 -0.672 1.292 0.320 0.277 RESID 36 (F): -0.692 0.194 -2.525 0.958 1.436 -0.051 RESID 37 (L): -2.402 0.195 0.278 0.159 -0.084 0.197 RESID 38 (V): 1.413 0.123 -2.154 0.208 -0.001 0.664 RESID 39 (R): 0.264 0.518 0.399 -1.886 0.891 -0.075 RESID 40 (D): 2.888 0.081 0.654 2.680 -0.808 0.673 RESID 41 (S): -3.707 -0.105 1.050 -0.801 -0.014 -0.198 RESID 42 (E): 2.489 0.275 0.624 0.749 1.558 0.929 RESID 43 (S): -1.759 0.505 -0.527 -0.298 3.064 -0.551 RESID 44 (V): 8.504 0.145 -1.911 -2.885 1.732 0.266 RESID 45 (A): 9.992 -0.217 1.327 1.230 -1.160 0.414 RESID 46 (G): 5.459 ----- -2.221 0.363 ----- 0.089 RESID 47 (A): -4.168 0.495 1.119 -1.316 0.879 -0.022 RESID 48 (F): -1.851 0.360 -0.665 -0.592 0.957 0.903 RESID 49 (A): 3.997 0.040 -0.269 0.975 -2.118 0.993 RESID 50 (L): 3.511 -0.260 -0.746 0.231 -1.017 0.690 RESID 51 (C): -0.891 0.753 0.170 0.298 2.206 0.489 RESID 52 (V): -6.123 0.386 -0.105 -0.998 1.651 1.058 RESID 53 (L): 2.332 -0.322 0.967 0.960 -0.581 0.586 RESID 54 (Y): 1.101 0.052 1.129 0.524 0.672 0.429 RESID 55 (Q): 2.051 -0.076 0.639 0.093 -0.500 0.889 RESID 56 (K): -5.328 -0.378 -0.277 0.423 -1.560 0.299 RESID 57 (H): -0.149 0.088 0.353 -0.685 0.432 0.337 RESID 58 (V): -4.610 -0.246 0.926 1.669 -0.148 0.339 RESID 59 (H): 3.276 -0.045 0.562 1.991 0.334 1.211 RESID 60 (T): -3.224 0.572 0.580 1.137 -0.347 0.189 RESID 61 (Y): 2.533 0.150 0.012 -0.315 1.748 0.961 RESID 62 (R): -1.504 0.095 -0.495 1.138 1.822 0.480 RESID 63 (I): -2.247 0.700 -0.096 -1.241 1.426 0.725 RESID 64 (L): -4.262 0.467 ----- -0.199 2.433 0.117 RESID 65 (P): ----- 0.848 0.251 -1.663 0.134 ----- RESID 66 (D): 7.812 0.538 1.903 -2.555 2.925 0.070 RESID 67 (G): 2.878 ----- 1.733 0.887 ----- 0.485 RESID 68 (E): 2.145 0.012 -0.528 0.498 0.037 0.069 RESID 69 (D): -6.317 0.283 -0.086 0.395 -0.647 -0.065 RESID 70 (F): 1.660 0.193 0.429 0.896 -1.385 0.308 RESID 71 (L): 1.691 -0.083 0.146 0.020 1.994 0.230 RESID 72 (A): -5.157 0.647 -0.056 0.578 2.736 0.204 RESID 73 (V): -0.529 0.321 -0.503 0.341 1.642 0.980 RESID 74 (Q): 0.784 0.149 -0.485 0.139 2.583 0.199 RESID 75 (T): 4.649 0.674 0.230 -1.633 0.698 0.501 RESID 76 (S): 2.896 -0.156 -0.636 1.611 -1.004 0.824 RESID 77 (Q): -0.212 0.006 0.559 -0.785 0.075 -0.136 RESID 78 (G): 3.753 ----- 0.025 0.873 ----- 0.152 RESID 79 (V): 2.296 0.096 ----- -0.151 0.959 -0.227 RESID 80 (P): ----- -0.034 0.686 0.527 3.079 ----- RESID 81 (V): 1.792 0.179 -0.231 0.186 0.041 0.709 RESID 82 (R): 2.955 0.058 -0.789 1.196 0.982 -0.307 RESID 83 (R): -0.615 1.181 0.564 -1.120 3.005 -0.108 RESID 84 (F): -3.788 0.087 -0.941 0.592 2.616 1.206 RESID 85 (Q): 1.563 -0.498 1.476 2.695 -0.847 0.687 RESID 86 (T): -11.775 0.287 -0.114 -2.000 2.355 -0.584 RESID 87 (L): -3.682 -0.132 0.225 0.237 1.011 0.401 RESID 88 (G): -2.086 ----- 0.580 0.125 ----- 0.338 RESID 89 (E): 0.581 -0.119 -0.932 0.358 1.964 -0.046 RESID 90 (L): 1.270 -0.041 -1.047 1.457 0.475 -0.026 RESID 91 (I): 1.530 -0.407 -0.687 -2.106 -0.829 -0.156 RESID 92 (G): -4.144 ----- 0.723 -0.097 ----- -0.142 RESID 93 (L): 0.786 0.113 0.419 0.029 -1.643 -0.010 RESID 94 (Y): -2.732 -0.130 -2.404 2.802 0.282 -0.717 RESID 95 (A): 2.588 0.210 0.165 0.561 0.303 -0.203 RESID 96 (Q): -2.384 -0.180 ----- 0.060 -0.526 0.072 RESID 97 (P): ----- -0.329 -0.522 1.479 -0.146 ----- RESID 98 (N): -2.067 0.125 0.561 0.750 -0.856 0.208 RESID 99 (Q): -0.715 0.128 0.986 -1.608 0.228 0.531 RESID 100 (G): -0.240 ----- 1.112 0.257 ----- 0.477 RESID 101 (L): -6.007 -0.186 -0.924 -1.436 2.664 0.045 RESID 102 (V): -10.036 -0.161 -2.156 -1.781 -0.751 -1.296 RESID 103 (C): -0.458 -0.031 -3.699 0.044 1.170 -0.641 RESID 104 (A): -2.295 0.245 -0.178 -1.252 1.192 0.557 RESID 105 (L): -3.363 0.109 -0.521 -0.209 -1.494 -0.354 RESID 106 (L): -1.430 -0.026 0.995 0.715 1.942 0.240 RESID 107 (L): 0.772 0.163 ----- -0.968 2.339 0.094 RESID 108 (P): ----- -0.388 0.111 -1.140 0.645 ----- DATA CS_STAT_INFO N RMS: 3.705 ppm Count: 94 Average Difference: 0.377 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 90 Average Difference: -0.078 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 95 Average Difference: -0.098 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 99 Average Difference: -0.140 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 91 Average Difference: -0.540 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 94 Average Difference: -0.197 +/- 0.502 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.182 0.818 RESID 10 (H): CA 55.900 55.900 54.132 1.768 RESID 10 (H): CB 29.900 29.900 28.150 1.750 RESID 11 (M): N 120.400 120.400 124.722 -4.322 RESID 11 (M): HA 4.000 4.000 4.457 -0.457 RESID 11 (M): C 177.500 177.500 175.144 2.356 RESID 11 (M): CA 54.100 54.100 54.494 -0.394 RESID 11 (M): CB 31.500 31.500 32.905 -1.405 RESID 11 (M): H 7.800 7.800 7.818 -0.018 RESID 12 (S): N 118.600 118.600 121.911 -3.311 RESID 12 (S): HA 3.860 3.860 4.508 -0.648 RESID 12 (S): C 173.900 173.900 173.547 0.353 RESID 12 (S): CA 61.200 61.200 57.764 3.436 RESID 12 (S): CB 62.500 62.500 63.446 -0.946 RESID 12 (S): H 8.520 8.520 8.135 0.385 RESID 13 (W): N 113.400 113.400 120.563 -7.163 RESID 13 (W): HA 4.890 4.890 4.407 0.483 RESID 13 (W): C 176.000 176.000 175.900 0.100 RESID 13 (W): CA 53.800 53.800 57.546 -3.746 RESID 13 (W): CB 30.100 30.100 29.478 0.622 RESID 13 (W): H 6.180 6.180 7.578 -1.398 RESID 14 (Y): N 123.200 123.200 123.197 0.003 RESID 14 (Y): HA 5.570 5.570 5.561 0.009 RESID 14 (Y): C 174.700 174.700 174.317 0.383 RESID 14 (Y): CA 56.000 56.000 57.822 -1.822 RESID 14 (Y): CB 37.900 37.900 39.276 -1.376 RESID 14 (Y): H 7.430 7.430 7.307 0.123 RESID 15 (H): N 126.900 126.900 126.732 0.168 RESID 15 (H): HA 4.550 4.550 4.832 -0.282 RESID 15 (H): C 173.300 173.300 175.006 -1.706 RESID 15 (H): CA 53.100 53.100 54.860 -1.760 RESID 15 (H): CB 30.400 30.400 33.740 -3.340 RESID 15 (H): H 8.680 8.680 8.412 0.268 RESID 16 (R): N 122.500 122.500 121.295 1.205 RESID 16 (R): HA 3.950 3.950 3.981 -0.031 RESID 16 (R): C 176.100 176.100 175.977 0.123 RESID 16 (R): CA 57.300 57.300 59.706 -2.406 RESID 16 (R): CB 30.100 30.100 30.631 -0.531 RESID 16 (R): H 7.740 7.740 8.578 -0.838 RESID 17 (D): N 119.100 119.100 116.156 2.944 RESID 17 (D): HA 4.520 4.520 4.723 -0.203 RESID 17 (D): C 174.900 174.900 174.918 -0.018 RESID 17 (D): CA 54.800 54.800 53.916 0.884 RESID 17 (D): CB 39.900 39.900 40.355 -0.455 RESID 17 (D): H 8.900 8.900 7.941 0.959 RESID 18 (L): N 121.000 121.000 123.831 -2.831 RESID 18 (L): HA 4.510 4.510 4.609 -0.099 RESID 18 (L): C 176.300 176.300 176.279 0.021 RESID 18 (L): CA 54.500 54.500 53.818 0.682 RESID 18 (L): CB 44.800 44.800 43.689 1.111 RESID 18 (L): H 7.280 7.280 7.814 -0.534 RESID 19 (S): N 123.400 123.400 119.798 3.602 RESID 19 (S): HA 4.440 4.440 4.451 -0.011 RESID 19 (S): C 173.900 173.900 175.832 -1.932 RESID 19 (S): CA 57.700 57.700 57.895 -0.195 RESID 19 (S): CB 65.200 65.200 64.154 1.046 RESID 19 (S): H 8.650 8.650 8.311 0.339 RESID 20 (R): N 121.700 121.700 126.232 -4.532 RESID 20 (R): HA 3.710 3.710 4.034 -0.324 RESID 20 (R): C 178.200 178.200 178.084 0.116 RESID 20 (R): CA 60.600 60.600 60.065 0.535 RESID 20 (R): CB 30.100 30.100 29.608 0.492 RESID 20 (R): H 8.970 8.970 8.882 0.088 RESID 21 (A): N 119.900 119.900 122.032 -2.132 RESID 21 (A): HA 4.040 4.040 4.319 -0.279 RESID 21 (A): C 180.600 180.600 179.099 1.501 RESID 21 (A): CA 55.200 55.200 55.010 0.190 RESID 21 (A): CB 18.300 18.300 18.352 -0.052 RESID 21 (A): H 8.670 8.670 8.136 0.534 RESID 22 (A): N 121.000 121.000 120.836 0.164 RESID 22 (A): HA 4.130 4.130 4.360 -0.230 RESID 22 (A): C 180.900 180.900 179.560 1.340 RESID 22 (A): CA 54.700 54.700 54.388 0.312 RESID 22 (A): CB 19.000 19.000 18.404 0.596 RESID 22 (A): H 7.890 7.890 8.055 -0.165 RESID 23 (A): N 121.700 121.700 121.700 0.000 RESID 23 (A): HA 3.880 3.880 3.998 -0.118 RESID 23 (A): C 178.700 178.700 179.762 -1.062 RESID 23 (A): CA 55.100 55.100 54.984 0.116 RESID 23 (A): CB 19.200 19.200 18.225 0.975 RESID 23 (A): H 8.570 8.570 8.110 0.460 RESID 24 (E): N 116.500 116.500 119.262 -2.762 RESID 24 (E): HA 3.760 3.760 3.954 -0.194 RESID 24 (E): C 178.900 178.900 179.478 -0.578 RESID 24 (E): CA 60.500 60.500 59.564 0.936 RESID 24 (E): CB 28.500 28.500 29.567 -1.067 RESID 24 (E): H 8.200 8.200 8.099 0.101 RESID 25 (E): N 120.000 120.000 119.477 0.523 RESID 25 (E): HA 4.060 4.060 4.045 0.015 RESID 25 (E): C 178.400 178.400 179.149 -0.749 RESID 25 (E): CA 59.400 59.400 58.822 0.578 RESID 25 (E): CB 29.500 29.500 29.529 -0.029 RESID 25 (E): H 7.690 7.690 7.630 0.060 RESID 26 (L): N 120.200 120.200 121.229 -1.029 RESID 26 (L): HA 3.910 3.910 4.032 -0.122 RESID 26 (L): C 180.200 180.200 178.662 1.538 RESID 26 (L): CA 58.200 58.200 57.816 0.384 RESID 26 (L): CB 42.400 42.400 41.480 0.920 RESID 26 (L): H 7.840 7.840 7.958 -0.118 RESID 27 (L): N 117.800 117.800 118.744 -0.944 RESID 27 (L): HA 3.980 3.980 3.883 0.097 RESID 27 (L): C 177.800 177.800 178.837 -1.037 RESID 27 (L): CA 57.600 57.600 57.995 -0.395 RESID 27 (L): CB 41.900 41.900 41.191 0.709 RESID 27 (L): H 7.960 7.960 8.339 -0.379 RESID 28 (A): N 120.600 120.600 120.677 -0.077 RESID 28 (A): HA 3.900 3.900 3.942 -0.042 RESID 28 (A): C 180.900 180.900 178.626 2.274 RESID 28 (A): CA 55.200 55.200 55.069 0.131 RESID 28 (A): CB 17.900 17.900 18.392 -0.492 RESID 28 (A): H 8.160 8.160 7.698 0.462 RESID 29 (R): N 116.200 116.200 117.014 -0.814 RESID 29 (R): HA 3.960 3.960 4.269 -0.309 RESID 29 (R): C 178.000 178.000 177.735 0.265 RESID 29 (R): CA 58.600 58.600 58.123 0.477 RESID 29 (R): CB 30.300 30.300 30.702 -0.402 RESID 29 (R): H 7.760 7.760 7.669 0.091 RESID 30 (A): N 123.200 123.200 120.459 2.741 RESID 30 (A): HA 4.200 4.200 4.420 -0.220 RESID 30 (A): C 182.000 182.000 178.700 3.300 RESID 30 (A): CA 54.900 54.900 54.010 0.890 RESID 30 (A): CB 18.700 18.700 19.320 -0.620 RESID 30 (A): H 7.580 7.580 8.081 -0.501 RESID 31 (G): N 102.400 102.400 105.507 -3.107 RESID 31 (G): C 174.800 174.800 175.112 -0.312 RESID 31 (G): CA 48.100 48.100 44.546 3.554 RESID 31 (G): H 7.690 7.690 7.708 -0.018 RESID 32 (R): N 121.100 121.100 119.121 1.979 RESID 32 (R): HA 4.460 4.460 4.118 0.342 RESID 32 (R): C 176.500 176.500 173.980 2.520 RESID 32 (R): CA 55.400 55.400 57.686 -2.286 RESID 32 (R): CB 32.600 32.600 29.747 2.853 RESID 32 (R): H 7.040 7.040 8.452 -1.412 RESID 33 (D): N 126.100 126.100 116.823 9.277 RESID 33 (D): HA 4.770 4.770 4.658 0.112 RESID 33 (D): C 176.800 176.800 175.645 1.155 RESID 33 (D): CA 56.000 56.000 54.843 1.157 RESID 33 (D): CB 41.000 41.000 42.713 -1.713 RESID 33 (D): H 9.110 9.110 7.524 1.586 RESID 34 (G): N 109.400 109.400 113.123 -3.723 RESID 34 (G): C 175.800 175.800 174.717 1.083 RESID 34 (G): CA 46.000 46.000 46.071 -0.071 RESID 34 (G): H 9.440 9.440 8.292 1.148 RESID 35 (S): N 120.400 120.400 115.767 4.633 RESID 35 (S): HA 5.990 5.990 5.225 0.765 RESID 35 (S): C 173.400 173.400 173.767 -0.367 RESID 35 (S): CA 59.800 59.800 57.698 2.102 RESID 35 (S): CB 63.700 63.700 64.098 -0.398 RESID 35 (S): H 8.050 8.050 7.534 0.516 RESID 36 (F): N 122.000 122.000 118.770 3.230 RESID 36 (F): HA 6.040 6.040 5.992 0.048 RESID 36 (F): C 170.900 170.900 173.275 -2.375 RESID 36 (F): CA 56.300 56.300 55.691 0.609 RESID 36 (F): CB 44.400 44.400 43.293 1.107 RESID 36 (F): H 8.730 8.730 8.957 -0.227 RESID 37 (L): N 112.500 112.500 114.946 -2.446 RESID 37 (L): HA 5.050 5.050 5.032 0.018 RESID 37 (L): C 175.100 175.100 174.683 0.417 RESID 37 (L): CA 54.500 54.500 54.420 0.080 RESID 37 (L): CB 45.200 45.200 45.212 -0.011 RESID 37 (L): H 9.000 9.000 8.776 0.224 RESID 38 (V): N 120.200 120.200 119.229 0.971 RESID 38 (V): HA 5.480 5.480 5.477 0.003 RESID 38 (V): C 173.600 173.600 175.325 -1.725 RESID 38 (V): CA 61.200 61.200 60.965 0.235 RESID 38 (V): CB 35.200 35.200 35.629 -0.429 RESID 38 (V): H 9.830 9.830 8.888 0.942 RESID 39 (R): N 124.000 124.000 124.464 -0.464 RESID 39 (R): HA 5.520 5.520 5.468 0.052 RESID 39 (R): C 174.700 174.700 174.997 -0.297 RESID 39 (R): CA 52.800 52.800 52.317 0.483 RESID 39 (R): CB 34.200 34.200 32.876 1.325 RESID 39 (R): H 9.240 9.240 9.081 0.159 RESID 40 (D): N 122.800 122.800 119.280 3.520 RESID 40 (D): HA 4.950 4.950 5.237 -0.287 RESID 40 (D): C 176.500 176.500 176.669 -0.169 RESID 40 (D): CA 55.900 55.900 53.363 2.537 RESID 40 (D): CB 40.900 40.900 42.470 -1.570 RESID 40 (D): H 9.060 9.060 8.054 1.006 RESID 41 (S): N 113.600 113.600 120.541 -6.941 RESID 41 (S): HA 4.200 4.200 4.416 -0.216 RESID 41 (S): C 175.700 175.700 174.634 1.066 RESID 41 (S): CA 58.400 58.400 59.233 -0.832 RESID 41 (S): CB 63.900 63.900 63.923 -0.023 RESID 41 (S): H 7.870 7.870 8.452 -0.582 RESID 42 (E): N 127.200 127.200 121.315 5.885 RESID 42 (E): HA 4.390 4.390 4.381 0.009 RESID 42 (E): C 176.500 176.500 176.883 -0.383 RESID 42 (E): CA 57.700 57.700 57.724 -0.024 RESID 42 (E): CB 29.500 29.500 29.436 0.064 RESID 42 (E): H 9.600 9.600 8.596 1.004 RESID 43 (S): N 113.400 113.400 115.841 -2.441 RESID 43 (S): HA 4.590 4.590 4.328 0.262 RESID 43 (S): C 174.000 174.000 175.012 -1.012 RESID 43 (S): CA 59.400 59.400 59.401 -0.001 RESID 43 (S): CB 65.100 65.100 63.671 1.429 RESID 43 (S): H 8.110 8.110 8.129 -0.019 RESID 44 (V): N 123.200 123.200 124.293 -1.093 RESID 44 (V): HA 4.140 4.140 4.159 -0.019 RESID 44 (V): C 174.800 174.800 174.917 -0.117 RESID 44 (V): CA 61.700 61.700 61.812 -0.112 RESID 44 (V): CB 33.700 33.700 31.924 1.776 RESID 44 (V): H 7.620 7.620 8.060 -0.440 RESID 45 (A): N 130.900 130.900 130.851 0.049 RESID 45 (A): HA 4.150 4.150 4.227 -0.077 RESID 45 (A): C 178.700 178.700 177.984 0.716 RESID 45 (A): CA 53.700 53.700 53.241 0.459 RESID 45 (A): CB 18.100 18.100 18.693 -0.593 RESID 45 (A): H 8.480 8.480 8.626 -0.146 RESID 46 (G): N 111.400 111.400 110.295 1.105 RESID 46 (G): C 171.700 171.700 173.760 -2.060 RESID 46 (G): CA 45.400 45.400 44.588 0.812 RESID 46 (G): H 8.600 8.600 8.503 0.097 RESID 47 (A): N 117.600 117.600 122.623 -5.023 RESID 47 (A): HA 4.880 4.880 4.522 0.358 RESID 47 (A): C 177.200 177.200 175.464 1.736 RESID 47 (A): CA 49.800 49.800 51.010 -1.210 RESID 47 (A): CB 21.700 21.700 20.638 1.062 RESID 47 (A): H 7.340 7.340 7.323 0.017 RESID 48 (F): N 117.100 117.100 119.616 -2.516 RESID 48 (F): HA 5.370 5.370 5.416 -0.046 RESID 48 (F): C 174.100 174.100 174.597 -0.497 RESID 48 (F): CA 56.500 56.500 56.325 0.175 RESID 48 (F): CB 43.900 43.900 41.940 1.960 RESID 48 (F): H 9.160 9.160 8.419 0.741 RESID 49 (A): N 125.600 125.600 125.464 0.136 RESID 49 (A): HA 5.190 5.190 4.669 0.521 RESID 49 (A): C 174.900 174.900 175.368 -0.468 RESID 49 (A): CA 51.200 51.200 50.927 0.273 RESID 49 (A): CB 20.400 20.400 20.001 0.399 RESID 49 (A): H 9.630 9.630 9.196 0.434 RESID 50 (L): N 127.100 127.100 127.863 -0.763 RESID 50 (L): HA 5.070 5.070 5.520 -0.450 RESID 50 (L): C 174.500 174.500 175.268 -0.768 RESID 50 (L): CA 54.000 54.000 53.830 0.170 RESID 50 (L): CB 43.900 43.900 44.557 -0.657 RESID 50 (L): H 9.350 9.350 8.360 0.990 RESID 51 (C): N 127.300 127.300 128.234 -0.934 RESID 51 (C): HA 5.410 5.410 5.228 0.182 RESID 51 (C): C 173.000 173.000 173.193 -0.193 RESID 51 (C): CA 57.200 57.200 56.791 0.409 RESID 51 (C): CB 30.400 30.400 29.517 0.883 RESID 51 (C): H 9.300 9.300 8.833 0.467 RESID 52 (V): N 123.100 123.100 129.374 -6.274 RESID 52 (V): HA 5.160 5.160 5.133 0.027 RESID 52 (V): C 173.800 173.800 174.433 -0.633 RESID 52 (V): CA 59.900 59.900 60.913 -1.013 RESID 52 (V): CB 36.300 36.300 34.453 1.847 RESID 52 (V): H 9.460 9.460 9.215 0.245 RESID 53 (L): N 130.700 130.700 129.710 0.990 RESID 53 (L): HA 4.980 4.980 4.894 0.086 RESID 53 (L): C 175.200 175.200 174.895 0.305 RESID 53 (L): CA 54.000 54.000 53.658 0.341 RESID 53 (L): CB 45.300 45.300 43.689 1.611 RESID 53 (L): H 9.320 9.320 8.879 0.441 RESID 54 (Y): N 125.700 125.700 125.914 -0.214 RESID 54 (Y): HA 4.910 4.910 4.685 0.225 RESID 54 (Y): C 175.400 175.400 174.306 1.094 RESID 54 (Y): CA 58.700 58.700 58.230 0.470 RESID 54 (Y): CB 41.700 41.700 41.325 0.376 RESID 54 (Y): H 9.260 9.260 8.769 0.491 RESID 55 (Q): N 129.900 129.900 129.363 0.537 RESID 55 (Q): HA 3.700 3.700 3.744 -0.044 RESID 55 (Q): C 175.900 175.900 175.253 0.647 RESID 55 (Q): CA 56.700 56.700 56.756 -0.056 RESID 55 (Q): CB 25.600 25.600 27.582 -1.982 RESID 55 (Q): H 9.750 9.750 8.880 0.870 RESID 56 (K): N 107.600 107.600 117.730 -10.130 RESID 56 (K): HA 3.440 3.440 3.936 -0.496 RESID 56 (K): C 174.800 174.800 174.788 0.012 RESID 56 (K): CA 58.400 58.400 57.286 1.114 RESID 56 (K): CB 29.800 29.800 31.688 -1.888 RESID 56 (K): H 8.920 8.920 8.536 0.384 RESID 57 (H): N 118.200 118.200 116.632 1.568 RESID 57 (H): HA 4.900 4.900 4.803 0.097 RESID 57 (H): C 173.400 173.400 173.624 -0.224 RESID 57 (H): CA 54.300 54.300 55.334 -1.034 RESID 57 (H): CB 31.900 31.900 31.807 0.093 RESID 57 (H): H 7.980 7.980 7.497 0.483 RESID 58 (V): N 124.500 124.500 128.698 -4.198 RESID 58 (V): HA 4.340 4.340 4.402 -0.062 RESID 58 (V): C 175.700 175.700 174.690 1.010 RESID 58 (V): CA 63.100 63.100 61.855 1.245 RESID 58 (V): CB 32.000 32.000 32.194 -0.194 RESID 58 (V): H 8.800 8.800 8.287 0.513 RESID 59 (H): N 132.200 132.200 128.705 3.495 RESID 59 (H): HA 4.520 4.520 4.785 -0.265 RESID 59 (H): C 174.100 174.100 173.881 0.219 RESID 59 (H): CA 55.700 55.700 54.411 1.289 RESID 59 (H): CB 32.200 32.200 33.892 -1.692 RESID 59 (H): H 9.830 9.830 9.126 0.704 RESID 60 (T): N 119.300 119.300 117.457 1.843 RESID 60 (T): HA 5.280 5.280 5.079 0.201 RESID 60 (T): C 173.700 173.700 173.511 0.189 RESID 60 (T): CA 62.100 62.100 60.486 1.614 RESID 60 (T): CB 70.300 70.300 70.096 0.204 RESID 60 (T): H 8.420 8.420 8.130 0.290 RESID 61 (Y): N 127.000 127.000 124.261 2.739 RESID 61 (Y): HA 4.800 4.800 4.849 -0.049 RESID 61 (Y): C 175.000 175.000 175.175 -0.175 RESID 61 (Y): CA 56.500 56.500 56.777 -0.277 RESID 61 (Y): CB 40.900 40.900 39.759 1.141 RESID 61 (Y): H 9.810 9.810 9.076 0.734 RESID 62 (R): N 124.200 124.200 125.321 -1.121 RESID 62 (R): HA 4.710 4.710 4.645 0.065 RESID 62 (R): C 175.000 175.000 175.552 -0.552 RESID 62 (R): CA 56.900 56.900 55.768 1.132 RESID 62 (R): CB 31.500 31.500 30.053 1.447 RESID 62 (R): H 9.240 9.240 8.649 0.591 RESID 63 (I): N 124.100 124.100 125.846 -1.746 RESID 63 (I): HA 4.760 4.760 4.475 0.285 RESID 63 (I): C 174.900 174.900 175.735 -0.835 RESID 63 (I): CA 60.500 60.500 62.115 -1.615 RESID 63 (I): CB 39.600 39.600 38.451 1.149 RESID 63 (I): H 8.810 8.810 8.172 0.638 RESID 64 (L): N 126.200 126.200 123.107 3.093 RESID 64 (L): HA 5.200 5.200 5.136 0.064 RESID 64 (L): CA 51.600 51.600 51.610 -0.010 RESID 64 (L): CB 44.200 44.200 43.630 0.570 RESID 64 (L): H 8.660 8.660 8.212 0.448 RESID 65 (P): HA 5.230 5.230 5.135 0.095 RESID 65 (P): C 177.000 177.000 177.586 -0.586 RESID 65 (P): CA 62.500 62.500 62.430 0.070 RESID 65 (P): CB 32.300 32.300 32.467 -0.167 RESID 66 (D): N 124.500 124.500 128.206 -3.706 RESID 66 (D): HA 4.900 4.900 4.470 0.430 RESID 66 (D): C 177.200 177.200 177.311 -0.111 RESID 66 (D): CA 52.600 52.600 57.127 -4.527 RESID 66 (D): CB 43.000 43.000 40.885 2.115 RESID 66 (D): H 8.650 8.650 8.736 -0.086 RESID 67 (G): N 108.300 108.300 106.321 1.979 RESID 67 (G): C 174.700 174.700 174.278 0.422 RESID 67 (G): CA 45.900 45.900 44.746 1.154 RESID 67 (G): H 8.420 8.420 8.726 -0.306 RESID 68 (E): N 120.300 120.300 118.193 2.107 RESID 68 (E): HA 4.340 4.340 3.856 0.484 RESID 68 (E): C 176.100 176.100 175.990 0.110 RESID 68 (E): CA 56.800 56.800 58.725 -1.925 RESID 68 (E): CB 30.300 30.300 28.091 2.208 RESID 68 (E): H 8.580 8.580 8.169 0.411 RESID 69 (D): N 115.000 115.000 119.445 -4.445 RESID 69 (D): HA 4.520 4.520 4.484 0.036 RESID 69 (D): C 175.500 175.500 175.949 -0.449 RESID 69 (D): CA 55.900 55.900 55.826 0.074 RESID 69 (D): CB 40.600 40.600 41.583 -0.983 RESID 69 (D): H 8.360 8.360 7.859 0.501 RESID 70 (F): N 117.200 117.200 117.466 -0.266 RESID 70 (F): HA 4.990 4.990 5.106 -0.116 RESID 70 (F): C 175.700 175.700 175.608 0.092 RESID 70 (F): CA 57.600 57.600 56.550 1.050 RESID 70 (F): CB 41.700 41.700 40.556 1.144 RESID 70 (F): H 8.120 8.120 7.700 0.420 RESID 71 (L): N 120.900 120.900 119.828 1.072 RESID 71 (L): HA 4.950 4.950 5.201 -0.251 RESID 71 (L): C 175.900 175.900 175.463 0.437 RESID 71 (L): CA 53.900 53.900 53.060 0.840 RESID 71 (L): CB 45.700 45.700 44.228 1.472 RESID 71 (L): H 9.330 9.330 8.640 0.690 RESID 72 (A): N 121.500 121.500 121.860 -0.360 RESID 72 (A): HA 5.210 5.210 5.019 0.191 RESID 72 (A): C 176.900 176.900 175.602 1.298 RESID 72 (A): CA 51.500 51.500 50.903 0.597 RESID 72 (A): CB 23.000 23.000 22.345 0.655 RESID 72 (A): H 8.670 8.670 8.142 0.528 RESID 73 (V): N 122.700 122.700 122.251 0.449 RESID 73 (V): HA 4.580 4.580 4.280 0.300 RESID 73 (V): C 175.100 175.100 175.322 -0.222 RESID 73 (V): CA 61.800 61.800 61.167 0.633 RESID 73 (V): CB 33.800 33.800 34.501 -0.701 RESID 73 (V): H 9.310 9.310 8.225 1.085 RESID 74 (Q): N 128.600 128.600 127.867 0.733 RESID 74 (Q): HA 4.710 4.710 4.616 0.094 RESID 74 (Q): C 175.900 175.900 176.046 -0.146 RESID 74 (Q): CA 55.100 55.100 55.017 0.083 RESID 74 (Q): CB 29.700 29.700 27.407 2.293 RESID 74 (Q): H 9.090 9.090 8.649 0.441 RESID 75 (T): N 117.700 117.700 114.332 3.368 RESID 75 (T): HA 4.490 4.490 4.267 0.223 RESID 75 (T): C 174.700 174.700 174.868 -0.168 RESID 75 (T): CA 62.200 62.200 63.411 -1.211 RESID 75 (T): CB 69.800 69.800 69.458 0.342 RESID 75 (T): H 8.510 8.510 8.336 0.174 RESID 76 (S): N 115.300 115.300 114.316 0.984 RESID 76 (S): HA 4.540 4.540 4.581 -0.041 RESID 76 (S): C 174.200 174.200 172.820 1.380 RESID 76 (S): CA 58.600 58.600 57.986 0.614 RESID 76 (S): CB 64.200 64.200 64.893 -0.693 RESID 76 (S): H 8.250 8.250 8.161 0.089 RESID 77 (Q): N 120.500 120.500 126.692 -6.192 RESID 77 (Q): HA 4.220 4.220 4.259 -0.039 RESID 77 (Q): C 176.900 176.900 175.826 1.074 RESID 77 (Q): CA 57.300 57.300 57.069 0.231 RESID 77 (Q): CB 28.900 28.900 27.879 1.021 RESID 77 (Q): H 8.510 8.510 8.745 -0.235 RESID 78 (G): N 110.300 110.300 113.399 -3.099 RESID 78 (G): C 173.800 173.800 173.375 0.425 RESID 78 (G): CA 45.500 45.500 45.094 0.406 RESID 78 (G): H 8.610 8.610 8.417 0.193 RESID 79 (V): N 119.500 119.500 118.255 1.245 RESID 79 (V): HA 4.550 4.550 4.718 -0.168 RESID 79 (V): CA 59.500 59.500 58.485 1.015 RESID 79 (V): CB 32.800 32.800 33.187 -0.387 RESID 79 (V): H 7.400 7.400 7.652 -0.252 RESID 80 (P): HA 4.420 4.420 4.401 0.019 RESID 80 (P): C 176.900 176.900 176.392 0.508 RESID 80 (P): CA 63.300 63.300 63.158 0.142 RESID 80 (P): CB 32.300 32.300 31.849 0.451 RESID 81 (V): N 121.600 121.600 123.673 -2.073 RESID 81 (V): HA 4.040 4.040 4.217 -0.177 RESID 81 (V): C 175.800 175.800 176.421 -0.621 RESID 81 (V): CA 63.000 63.000 61.866 1.134 RESID 81 (V): CB 32.800 32.800 32.748 0.052 RESID 81 (V): H 8.390 8.390 8.280 0.110 RESID 82 (R): N 125.400 125.400 128.081 -2.681 RESID 82 (R): HA 4.450 4.450 4.535 -0.085 RESID 82 (R): C 173.900 173.900 174.217 -0.317 RESID 82 (R): CA 55.000 55.000 54.391 0.609 RESID 82 (R): CB 32.300 32.300 32.539 -0.239 RESID 82 (R): H 8.170 8.170 8.607 -0.437 RESID 83 (R): N 121.200 121.200 122.926 -1.726 RESID 83 (R): HA 5.330 5.330 4.590 0.740 RESID 83 (R): C 175.600 175.600 175.155 0.445 RESID 83 (R): CA 54.500 54.500 54.845 -0.345 RESID 83 (R): CB 33.500 33.500 32.098 1.402 RESID 83 (R): H 8.060 8.060 8.187 -0.127 RESID 84 (F): N 118.600 118.600 117.470 1.130 RESID 84 (F): HA 4.950 4.950 5.324 -0.374 RESID 84 (F): C 175.200 175.200 176.094 -0.894 RESID 84 (F): CA 57.100 57.100 56.400 0.700 RESID 84 (F): CB 44.500 44.500 42.260 2.240 RESID 84 (F): H 9.320 9.320 8.767 0.553 RESID 85 (Q): N 120.800 120.800 118.804 1.996 RESID 85 (Q): HA 4.050 4.050 4.528 -0.478 RESID 85 (Q): C 176.000 176.000 176.168 -0.168 RESID 85 (Q): CA 58.400 58.400 56.432 1.968 RESID 85 (Q): CB 30.300 30.300 29.964 0.336 RESID 85 (Q): H 9.660 9.660 8.973 0.687 RESID 86 (T): N 103.000 103.000 112.028 -9.028 RESID 86 (T): HA 4.810 4.810 4.568 0.242 RESID 86 (T): C 174.500 174.500 174.154 0.346 RESID 86 (T): CA 58.700 58.700 60.924 -2.224 RESID 86 (T): CB 73.400 73.400 71.568 1.832 RESID 86 (T): H 7.260 7.260 7.659 -0.399 RESID 87 (L): N 122.200 122.200 123.511 -1.311 RESID 87 (L): HA 3.830 3.830 3.816 0.014 RESID 87 (L): C 178.600 178.600 178.482 0.118 RESID 87 (L): CA 57.100 57.100 57.251 -0.151 RESID 87 (L): CB 42.400 42.400 41.375 1.025 RESID 87 (L): H 9.150 9.150 8.448 0.702 RESID 88 (G): N 105.200 105.200 106.018 -0.818 RESID 88 (G): C 176.900 176.900 175.998 0.902 RESID 88 (G): CA 47.400 47.400 46.966 0.434 RESID 88 (G): H 8.870 8.870 8.450 0.420 RESID 89 (E): N 122.000 122.000 121.870 0.130 RESID 89 (E): HA 3.930 3.930 4.119 -0.189 RESID 89 (E): C 177.600 177.600 178.196 -0.596 RESID 89 (E): CA 58.900 58.900 58.464 0.436 RESID 89 (E): CB 31.000 31.000 29.625 1.375 RESID 89 (E): H 7.670 7.670 7.520 0.150 RESID 90 (L): N 122.300 122.300 120.750 1.550 RESID 90 (L): HA 2.430 2.430 3.532 -1.102 RESID 90 (L): C 177.200 177.200 178.580 -1.380 RESID 90 (L): CA 58.700 58.700 57.590 1.110 RESID 90 (L): CB 42.100 42.100 41.333 0.767 RESID 90 (L): H 6.880 6.880 6.900 -0.020 RESID 91 (I): N 118.800 118.800 117.471 1.329 RESID 91 (I): HA 3.110 3.110 3.403 -0.293 RESID 91 (I): C 177.700 177.700 178.558 -0.858 RESID 91 (I): CA 61.400 61.400 63.583 -2.183 RESID 91 (I): CB 35.400 35.400 36.085 -0.685 RESID 91 (I): H 7.880 7.880 7.754 0.126 RESID 92 (G): N 103.900 103.900 107.726 -3.826 RESID 92 (G): C 176.400 176.400 176.168 0.232 RESID 92 (G): CA 46.800 46.800 46.877 -0.076 RESID 92 (G): H 7.570 7.570 7.638 -0.068 RESID 93 (L): N 123.200 123.200 122.494 0.706 RESID 93 (L): HA 4.080 4.080 4.133 -0.053 RESID 93 (L): C 179.100 179.100 178.452 0.648 RESID 93 (L): CA 57.400 57.400 56.963 0.437 RESID 93 (L): CB 40.800 40.800 42.590 -1.790 RESID 93 (L): H 7.360 7.360 7.759 -0.399 RESID 94 (Y): N 114.000 114.000 116.288 -2.288 RESID 94 (Y): HA 4.230 4.230 4.457 -0.227 RESID 94 (Y): C 175.600 175.600 176.455 -0.855 RESID 94 (Y): CA 60.200 60.200 58.477 1.723 RESID 94 (Y): CB 36.600 36.600 36.972 -0.372 RESID 94 (Y): H 7.380 7.380 8.614 -1.234 RESID 95 (A): N 123.100 123.100 120.594 2.506 RESID 95 (A): HA 4.360 4.360 4.065 0.295 RESID 95 (A): C 177.300 177.300 177.209 0.091 RESID 95 (A): CA 53.900 53.900 52.662 1.238 RESID 95 (A): CB 19.000 19.000 18.522 0.478 RESID 95 (A): H 7.330 7.330 7.304 0.025 RESID 96 (Q): N 116.500 116.500 118.726 -2.226 RESID 96 (Q): HA 4.540 4.540 4.655 -0.115 RESID 96 (Q): CA 53.000 53.000 52.334 0.666 RESID 96 (Q): CB 28.600 28.600 29.311 -0.712 RESID 96 (Q): H 7.620 7.620 7.249 0.371 RESID 97 (P): HA 4.240 4.240 4.333 -0.093 RESID 97 (P): C 176.800 176.800 177.601 -0.801 RESID 97 (P): CA 62.800 62.800 62.237 0.563 RESID 97 (P): CB 32.800 32.800 32.546 0.254 RESID 98 (N): N 114.900 114.900 115.673 -0.773 RESID 98 (N): HA 4.480 4.480 4.311 0.169 RESID 98 (N): C 175.100 175.100 174.739 0.361 RESID 98 (N): CA 54.300 54.300 54.620 -0.320 RESID 98 (N): CB 36.900 36.900 37.709 -0.809 RESID 98 (N): H 8.960 8.960 8.824 0.136 RESID 99 (Q): N 115.400 115.400 115.871 -0.471 RESID 99 (Q): HA 4.500 4.500 4.425 0.075 RESID 99 (Q): C 176.100 176.100 175.111 0.989 RESID 99 (Q): CA 54.300 54.300 55.055 -0.755 RESID 99 (Q): CB 29.600 29.600 29.540 0.060 RESID 99 (Q): H 8.610 8.610 8.357 0.253 RESID 100 (G): N 107.400 107.400 106.425 0.975 RESID 100 (G): C 174.600 174.600 173.547 1.053 RESID 100 (G): CA 45.400 45.400 45.037 0.363 RESID 100 (G): H 8.460 8.460 7.938 0.522 RESID 101 (L): N 118.400 118.400 122.888 -4.488 RESID 101 (L): HA 4.380 4.380 4.265 0.115 RESID 101 (L): C 178.000 178.000 179.385 -1.385 RESID 101 (L): CA 52.900 52.900 53.678 -0.778 RESID 101 (L): CB 42.400 42.400 41.673 0.727 RESID 101 (L): H 8.020 8.020 7.670 0.350 RESID 102 (V): N 114.700 114.700 124.520 -9.820 RESID 102 (V): HA 3.590 3.590 3.751 -0.161 RESID 102 (V): C 173.600 173.600 175.708 -2.108 RESID 102 (V): CA 63.600 63.600 65.587 -1.987 RESID 102 (V): CB 31.100 31.100 32.043 -0.943 RESID 102 (V): H 7.260 7.260 8.829 -1.569 RESID 103 (C): N 112.400 112.400 118.334 -5.934 RESID 103 (C): HA 4.240 4.240 4.304 -0.064 RESID 103 (C): C 170.600 170.600 173.684 -3.084 RESID 103 (C): CA 56.100 56.100 57.935 -1.835 RESID 103 (C): CB 29.600 29.600 25.473 4.127 RESID 103 (C): H 6.920 6.920 7.865 -0.945 RESID 104 (A): N 119.600 119.600 121.207 -1.607 RESID 104 (A): HA 4.210 4.210 3.836 0.374 RESID 104 (A): C 176.300 176.300 175.914 0.386 RESID 104 (A): CA 51.600 51.600 52.956 -1.356 RESID 104 (A): CB 19.400 19.400 18.114 1.286 RESID 104 (A): H 7.840 7.840 7.206 0.634 RESID 105 (L): N 117.100 117.100 120.697 -3.597 RESID 105 (L): HA 3.780 3.780 3.836 -0.056 RESID 105 (L): C 175.400 175.400 176.730 -1.330 RESID 105 (L): CA 53.600 53.600 54.537 -0.937 RESID 105 (L): CB 37.400 37.400 39.883 -2.483 RESID 105 (L): H 7.610 7.610 7.920 -0.310 RESID 106 (L): N 124.700 124.700 126.399 -1.699 RESID 106 (L): HA 4.600 4.600 4.531 0.069 RESID 106 (L): C 177.600 177.600 177.486 0.114 RESID 106 (L): CA 56.300 56.300 56.294 0.006 RESID 106 (L): CB 46.000 46.000 43.035 2.965 RESID 106 (L): H 8.160 8.160 8.134 0.026 RESID 107 (L): N 121.400 121.400 119.483 1.917 RESID 107 (L): HA 5.110 5.110 4.955 0.155 RESID 107 (L): CA 51.700 51.700 52.145 -0.445 RESID 107 (L): CB 44.600 44.600 43.037 1.563 RESID 107 (L): H 7.930 7.930 8.121 -0.191 RESID 108 (P): HA 3.430 3.430 3.710 -0.280 RESID 108 (P): C 176.500 176.500 176.135 0.365 RESID 108 (P): CA 62.400 62.400 61.846 0.554 RESID 108 (P): CB 32.800 32.800 31.512 1.288 N HA C CA CB H RESID 11 (M): -4.322 -0.457 2.356 -0.394 -1.405 -0.018 RESID 12 (S): -3.311 -0.648 0.353 3.436 -0.946 0.385 RESID 13 (W): -7.163 0.483 0.100 -3.746 0.622 -1.398 RESID 14 (Y): 0.003 0.009 0.383 -1.822 -1.376 0.123 RESID 15 (H): 0.168 -0.282 -1.706 -1.760 -3.340 0.268 RESID 16 (R): 1.205 -0.031 0.123 -2.406 -0.531 -0.838 RESID 17 (D): 2.944 -0.203 -0.018 0.884 -0.455 0.959 RESID 18 (L): -2.831 -0.099 0.021 0.682 1.111 -0.534 RESID 19 (S): 3.602 -0.011 -1.932 -0.195 1.046 0.339 RESID 20 (R): -4.532 -0.324 0.116 0.535 0.492 0.088 RESID 21 (A): -2.132 -0.279 1.501 0.190 -0.052 0.534 RESID 22 (A): 0.164 -0.230 1.340 0.312 0.596 -0.165 RESID 23 (A): 0.000 -0.118 -1.062 0.116 0.975 0.460 RESID 24 (E): -2.762 -0.194 -0.578 0.936 -1.067 0.101 RESID 25 (E): 0.523 0.015 -0.749 0.578 -0.029 0.060 RESID 26 (L): -1.029 -0.122 1.538 0.384 0.920 -0.118 RESID 27 (L): -0.944 0.097 -1.037 -0.395 0.709 -0.379 RESID 28 (A): -0.077 -0.042 2.274 0.131 -0.492 0.462 RESID 29 (R): -0.814 -0.309 0.265 0.477 -0.402 0.091 RESID 30 (A): 2.741 -0.220 3.300 0.890 -0.620 -0.501 RESID 31 (G): -3.107 ----- -0.312 3.554 ----- -0.018 RESID 32 (R): 1.979 0.342 2.520 -2.286 2.853 -1.412 RESID 33 (D): 9.277 0.112 1.155 1.157 -1.713 1.586 RESID 34 (G): -3.723 ----- 1.083 -0.071 ----- 1.148 RESID 35 (S): 4.633 0.765 -0.367 2.102 -0.398 0.516 RESID 36 (F): 3.230 0.048 -2.375 0.609 1.107 -0.227 RESID 37 (L): -2.446 0.018 0.417 0.080 -0.011 0.224 RESID 38 (V): 0.971 0.003 -1.725 0.235 -0.429 0.942 RESID 39 (R): -0.464 0.052 -0.297 0.483 1.325 0.159 RESID 40 (D): 3.520 -0.287 -0.169 2.537 -1.570 1.006 RESID 41 (S): -6.941 -0.216 1.066 -0.832 -0.023 -0.582 RESID 42 (E): 5.885 0.009 -0.383 -0.024 0.064 1.004 RESID 43 (S): -2.441 0.262 -1.012 -0.001 1.429 -0.019 RESID 44 (V): -1.093 -0.019 -0.117 -0.112 1.776 -0.440 RESID 45 (A): 0.049 -0.077 0.716 0.459 -0.593 -0.146 RESID 46 (G): 1.105 ----- -2.060 0.812 ----- 0.097 RESID 47 (A): -5.023 0.358 1.736 -1.210 1.062 0.017 RESID 48 (F): -2.516 -0.046 -0.497 0.175 1.960 0.741 RESID 49 (A): 0.136 0.521 -0.468 0.273 0.399 0.434 RESID 50 (L): -0.763 -0.450 -0.768 0.170 -0.657 0.990 RESID 51 (C): -0.934 0.182 -0.193 0.409 0.883 0.467 RESID 52 (V): -6.274 0.027 -0.633 -1.013 1.847 0.245 RESID 53 (L): 0.990 0.086 0.305 0.341 1.611 0.441 RESID 54 (Y): -0.214 0.225 1.094 0.470 0.376 0.491 RESID 55 (Q): 0.537 -0.044 0.647 -0.056 -1.982 0.870 RESID 56 (K): -10.130 -0.496 0.012 1.114 -1.888 0.384 RESID 57 (H): 1.568 0.097 -0.224 -1.034 0.093 0.483 RESID 58 (V): -4.198 -0.062 1.010 1.245 -0.194 0.513 RESID 59 (H): 3.495 -0.265 0.219 1.289 -1.692 0.704 RESID 60 (T): 1.843 0.201 0.189 1.614 0.204 0.290 RESID 61 (Y): 2.739 -0.049 -0.175 -0.277 1.141 0.734 RESID 62 (R): -1.121 0.065 -0.552 1.132 1.447 0.591 RESID 63 (I): -1.746 0.285 -0.835 -1.615 1.149 0.638 RESID 64 (L): 3.093 0.064 ----- -0.010 0.570 0.448 RESID 65 (P): ----- 0.095 -0.586 0.070 -0.167 ----- RESID 66 (D): -3.706 0.430 -0.111 -4.527 2.115 -0.086 RESID 67 (G): 1.979 ----- 0.422 1.154 ----- -0.306 RESID 68 (E): 2.107 0.484 0.110 -1.925 2.208 0.411 RESID 69 (D): -4.445 0.036 -0.449 0.074 -0.983 0.501 RESID 70 (F): -0.266 -0.116 0.092 1.050 1.144 0.420 RESID 71 (L): 1.072 -0.251 0.437 0.840 1.472 0.690 RESID 72 (A): -0.360 0.191 1.298 0.597 0.655 0.528 RESID 73 (V): 0.449 0.300 -0.222 0.633 -0.701 1.085 RESID 74 (Q): 0.733 0.094 -0.146 0.083 2.293 0.441 RESID 75 (T): 3.368 0.223 -0.168 -1.211 0.342 0.174 RESID 76 (S): 0.984 -0.041 1.380 0.614 -0.693 0.089 RESID 77 (Q): -6.192 -0.039 1.074 0.231 1.021 -0.235 RESID 78 (G): -3.099 ----- 0.425 0.406 ----- 0.193 RESID 79 (V): 1.245 -0.168 ----- 1.015 -0.387 -0.252 RESID 80 (P): ----- 0.019 0.508 0.142 0.451 ----- RESID 81 (V): -2.073 -0.177 -0.621 1.134 0.052 0.110 RESID 82 (R): -2.681 -0.085 -0.317 0.609 -0.239 -0.437 RESID 83 (R): -1.726 0.740 0.445 -0.345 1.402 -0.127 RESID 84 (F): 1.130 -0.374 -0.894 0.700 2.240 0.553 RESID 85 (Q): 1.996 -0.478 -0.168 1.968 0.336 0.687 RESID 86 (T): -9.028 0.242 0.346 -2.224 1.832 -0.399 RESID 87 (L): -1.311 0.014 0.118 -0.151 1.025 0.702 RESID 88 (G): -0.818 ----- 0.902 0.434 ----- 0.420 RESID 89 (E): 0.130 -0.189 -0.596 0.436 1.375 0.150 RESID 90 (L): 1.550 -1.102 -1.380 1.110 0.767 -0.020 RESID 91 (I): 1.329 -0.293 -0.858 -2.183 -0.685 0.126 RESID 92 (G): -3.826 ----- 0.232 -0.076 ----- -0.068 RESID 93 (L): 0.706 -0.053 0.648 0.437 -1.790 -0.399 RESID 94 (Y): -2.288 -0.227 -0.855 1.723 -0.372 -1.234 RESID 95 (A): 2.506 0.295 0.091 1.238 0.478 0.025 RESID 96 (Q): -2.226 -0.115 ----- 0.666 -0.712 0.371 RESID 97 (P): ----- -0.093 -0.801 0.563 0.254 ----- RESID 98 (N): -0.773 0.169 0.361 -0.320 -0.809 0.136 RESID 99 (Q): -0.471 0.075 0.989 -0.755 0.060 0.253 RESID 100 (G): 0.975 ----- 1.053 0.363 ----- 0.522 RESID 101 (L): -4.488 0.115 -1.385 -0.778 0.727 0.350 RESID 102 (V): -9.820 -0.161 -2.108 -1.987 -0.943 -1.569 RESID 103 (C): -5.934 -0.064 -3.084 -1.835 4.127 -0.945 RESID 104 (A): -1.607 0.374 0.386 -1.356 1.286 0.634 RESID 105 (L): -3.597 -0.056 -1.330 -0.937 -2.483 -0.310 RESID 106 (L): -1.699 0.069 0.114 0.006 2.965 0.026 RESID 107 (L): 1.917 0.155 ----- -0.445 1.563 -0.191 RESID 108 (P): ----- -0.280 0.365 0.554 1.288 ----- DATA CS_STAT_INFO N RMS: 3.367 ppm Count: 94 Average Difference: 0.797 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 90 Average Difference: 0.017 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 95 Average Difference: -0.022 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 99 Average Difference: -0.102 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 91 Average Difference: -0.332 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 94 Average Difference: -0.173 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.752 0.248 RESID 10 (H): CA 55.900 55.900 56.240 -0.340 RESID 10 (H): CB 29.900 29.900 30.115 -0.215 RESID 11 (M): N 120.400 120.400 117.807 2.593 RESID 11 (M): HA 4.000 4.000 3.815 0.185 RESID 11 (M): C 177.500 177.500 174.406 3.094 RESID 11 (M): CA 54.100 54.100 55.700 -1.600 RESID 11 (M): CB 31.500 31.500 32.408 -0.908 RESID 11 (M): H 7.800 7.800 7.398 0.402 RESID 12 (S): N 118.600 118.600 113.443 5.157 RESID 12 (S): HA 3.860 3.860 4.241 -0.381 RESID 12 (S): C 173.900 173.900 172.391 1.509 RESID 12 (S): CA 61.200 61.200 57.143 4.057 RESID 12 (S): CB 62.500 62.500 64.683 -2.183 RESID 12 (S): H 8.520 8.520 7.899 0.621 RESID 13 (W): N 113.400 113.400 117.118 -3.718 RESID 13 (W): HA 4.890 4.890 4.473 0.416 RESID 13 (W): C 176.000 176.000 175.497 0.503 RESID 13 (W): CA 53.800 53.800 57.108 -3.308 RESID 13 (W): CB 30.100 30.100 29.182 0.918 RESID 13 (W): H 6.180 6.180 7.604 -1.424 RESID 14 (Y): N 123.200 123.200 124.260 -1.060 RESID 14 (Y): HA 5.570 5.570 5.086 0.484 RESID 14 (Y): C 174.700 174.700 175.023 -0.323 RESID 14 (Y): CA 56.000 56.000 57.849 -1.849 RESID 14 (Y): CB 37.900 37.900 37.551 0.349 RESID 14 (Y): H 7.430 7.430 7.491 -0.061 RESID 15 (H): N 126.900 126.900 128.893 -1.993 RESID 15 (H): HA 4.550 4.550 4.878 -0.328 RESID 15 (H): C 173.300 173.300 175.034 -1.734 RESID 15 (H): CA 53.100 53.100 56.298 -3.198 RESID 15 (H): CB 30.400 30.400 30.687 -0.287 RESID 15 (H): H 8.680 8.680 8.650 0.030 RESID 16 (R): N 122.500 122.500 123.555 -1.055 RESID 16 (R): HA 3.950 3.950 4.475 -0.525 RESID 16 (R): C 176.100 176.100 176.752 -0.652 RESID 16 (R): CA 57.300 57.300 56.429 0.871 RESID 16 (R): CB 30.100 30.100 30.920 -0.820 RESID 16 (R): H 7.740 7.740 8.612 -0.872 RESID 17 (D): N 119.100 119.100 117.907 1.193 RESID 17 (D): HA 4.520 4.520 4.720 -0.200 RESID 17 (D): C 174.900 174.900 175.364 -0.464 RESID 17 (D): CA 54.800 54.800 54.731 0.069 RESID 17 (D): CB 39.900 39.900 41.682 -1.782 RESID 17 (D): H 8.900 8.900 8.408 0.492 RESID 18 (L): N 121.000 121.000 121.362 -0.362 RESID 18 (L): HA 4.510 4.510 4.652 -0.142 RESID 18 (L): C 176.300 176.300 174.815 1.485 RESID 18 (L): CA 54.500 54.500 54.007 0.493 RESID 18 (L): CB 44.800 44.800 44.396 0.404 RESID 18 (L): H 7.280 7.280 7.474 -0.194 RESID 19 (S): N 123.400 123.400 120.268 3.132 RESID 19 (S): HA 4.440 4.440 4.604 -0.164 RESID 19 (S): C 173.900 173.900 175.525 -1.625 RESID 19 (S): CA 57.700 57.700 57.342 0.358 RESID 19 (S): CB 65.200 65.200 65.661 -0.461 RESID 19 (S): H 8.650 8.650 8.482 0.168 RESID 20 (R): N 121.700 121.700 120.939 0.761 RESID 20 (R): HA 3.710 3.710 3.937 -0.227 RESID 20 (R): C 178.200 178.200 178.371 -0.171 RESID 20 (R): CA 60.600 60.600 60.310 0.290 RESID 20 (R): CB 30.100 30.100 30.050 0.050 RESID 20 (R): H 8.970 8.970 8.947 0.023 RESID 21 (A): N 119.900 119.900 120.169 -0.269 RESID 21 (A): HA 4.040 4.040 4.433 -0.393 RESID 21 (A): C 180.600 180.600 179.673 0.927 RESID 21 (A): CA 55.200 55.200 54.798 0.402 RESID 21 (A): CB 18.300 18.300 18.202 0.098 RESID 21 (A): H 8.670 8.670 8.388 0.282 RESID 22 (A): N 121.000 121.000 119.843 1.157 RESID 22 (A): HA 4.130 4.130 4.041 0.089 RESID 22 (A): C 180.900 180.900 179.323 1.577 RESID 22 (A): CA 54.700 54.700 54.513 0.187 RESID 22 (A): CB 19.000 19.000 18.239 0.760 RESID 22 (A): H 7.890 7.890 7.714 0.176 RESID 23 (A): N 121.700 121.700 122.383 -0.683 RESID 23 (A): HA 3.880 3.880 3.851 0.029 RESID 23 (A): C 178.700 178.700 179.440 -0.740 RESID 23 (A): CA 55.100 55.100 55.056 0.044 RESID 23 (A): CB 19.200 19.200 18.350 0.850 RESID 23 (A): H 8.570 8.570 7.840 0.730 RESID 24 (E): N 116.500 116.500 118.948 -2.448 RESID 24 (E): HA 3.760 3.760 3.913 -0.153 RESID 24 (E): C 178.900 178.900 179.211 -0.311 RESID 24 (E): CA 60.500 60.500 59.555 0.945 RESID 24 (E): CB 28.500 28.500 29.525 -1.025 RESID 24 (E): H 8.200 8.200 8.091 0.109 RESID 25 (E): N 120.000 120.000 119.832 0.168 RESID 25 (E): HA 4.060 4.060 4.075 -0.015 RESID 25 (E): C 178.400 178.400 178.829 -0.429 RESID 25 (E): CA 59.400 59.400 58.996 0.404 RESID 25 (E): CB 29.500 29.500 29.832 -0.332 RESID 25 (E): H 7.690 7.690 7.631 0.059 RESID 26 (L): N 120.200 120.200 120.792 -0.592 RESID 26 (L): HA 3.910 3.910 4.003 -0.093 RESID 26 (L): C 180.200 180.200 179.075 1.125 RESID 26 (L): CA 58.200 58.200 57.547 0.653 RESID 26 (L): CB 42.400 42.400 42.011 0.389 RESID 26 (L): H 7.840 7.840 7.829 0.011 RESID 27 (L): N 117.800 117.800 118.870 -1.070 RESID 27 (L): HA 3.980 3.980 3.912 0.068 RESID 27 (L): C 177.800 177.800 178.451 -0.651 RESID 27 (L): CA 57.600 57.600 57.927 -0.327 RESID 27 (L): CB 41.900 41.900 41.396 0.504 RESID 27 (L): H 7.960 7.960 8.339 -0.379 RESID 28 (A): N 120.600 120.600 121.064 -0.464 RESID 28 (A): HA 3.900 3.900 4.010 -0.110 RESID 28 (A): C 180.900 180.900 179.269 1.631 RESID 28 (A): CA 55.200 55.200 55.017 0.183 RESID 28 (A): CB 17.900 17.900 18.353 -0.453 RESID 28 (A): H 8.160 8.160 7.839 0.321 RESID 29 (R): N 116.200 116.200 118.348 -2.148 RESID 29 (R): HA 3.960 3.960 4.218 -0.258 RESID 29 (R): C 178.000 178.000 178.453 -0.453 RESID 29 (R): CA 58.600 58.600 58.505 0.095 RESID 29 (R): CB 30.300 30.300 30.640 -0.340 RESID 29 (R): H 7.760 7.760 8.029 -0.269 RESID 30 (A): N 123.200 123.200 120.598 2.602 RESID 30 (A): HA 4.200 4.200 4.344 -0.144 RESID 30 (A): C 182.000 182.000 178.906 3.094 RESID 30 (A): CA 54.900 54.900 54.008 0.892 RESID 30 (A): CB 18.700 18.700 19.065 -0.365 RESID 30 (A): H 7.580 7.580 8.188 -0.608 RESID 31 (G): N 102.400 102.400 106.478 -4.078 RESID 31 (G): C 174.800 174.800 175.234 -0.434 RESID 31 (G): CA 48.100 48.100 44.779 3.321 RESID 31 (G): H 7.690 7.690 7.736 -0.046 RESID 32 (R): N 121.100 121.100 119.723 1.377 RESID 32 (R): HA 4.460 4.460 3.893 0.567 RESID 32 (R): C 176.500 176.500 173.960 2.540 RESID 32 (R): CA 55.400 55.400 57.329 -1.929 RESID 32 (R): CB 32.600 32.600 28.885 3.715 RESID 32 (R): H 7.040 7.040 8.256 -1.216 RESID 33 (D): N 126.100 126.100 117.569 8.531 RESID 33 (D): HA 4.770 4.770 4.625 0.145 RESID 33 (D): C 176.800 176.800 175.471 1.329 RESID 33 (D): CA 56.000 56.000 54.754 1.246 RESID 33 (D): CB 41.000 41.000 41.922 -0.922 RESID 33 (D): H 9.110 9.110 7.611 1.499 RESID 34 (G): N 109.400 109.400 113.416 -4.016 RESID 34 (G): C 175.800 175.800 174.416 1.384 RESID 34 (G): CA 46.000 46.000 45.799 0.201 RESID 34 (G): H 9.440 9.440 8.136 1.304 RESID 35 (S): N 120.400 120.400 115.123 5.277 RESID 35 (S): HA 5.990 5.990 5.055 0.935 RESID 35 (S): C 173.400 173.400 173.942 -0.542 RESID 35 (S): CA 59.800 59.800 57.531 2.269 RESID 35 (S): CB 63.700 63.700 63.656 0.044 RESID 35 (S): H 8.050 8.050 7.632 0.418 RESID 36 (F): N 122.000 122.000 120.906 1.094 RESID 36 (F): HA 6.040 6.040 5.905 0.135 RESID 36 (F): C 170.900 170.900 173.498 -2.598 RESID 36 (F): CA 56.300 56.300 55.660 0.640 RESID 36 (F): CB 44.400 44.400 43.259 1.141 RESID 36 (F): H 8.730 8.730 8.464 0.266 RESID 37 (L): N 112.500 112.500 114.834 -2.334 RESID 37 (L): HA 5.050 5.050 4.846 0.204 RESID 37 (L): C 175.100 175.100 174.301 0.799 RESID 37 (L): CA 54.500 54.500 54.100 0.400 RESID 37 (L): CB 45.200 45.200 44.881 0.319 RESID 37 (L): H 9.000 9.000 8.920 0.080 RESID 38 (V): N 120.200 120.200 118.646 1.554 RESID 38 (V): HA 5.480 5.480 5.402 0.078 RESID 38 (V): C 173.600 173.600 175.019 -1.419 RESID 38 (V): CA 61.200 61.200 60.994 0.206 RESID 38 (V): CB 35.200 35.200 35.965 -0.765 RESID 38 (V): H 9.830 9.830 8.579 1.251 RESID 39 (R): N 124.000 124.000 120.217 3.783 RESID 39 (R): HA 5.520 5.520 4.425 1.095 RESID 39 (R): C 174.700 174.700 174.376 0.324 RESID 39 (R): CA 52.800 52.800 53.832 -1.032 RESID 39 (R): CB 34.200 34.200 32.886 1.314 RESID 39 (R): H 9.240 9.240 9.146 0.094 RESID 40 (D): N 122.800 122.800 120.509 2.291 RESID 40 (D): HA 4.950 4.950 5.119 -0.169 RESID 40 (D): C 176.500 176.500 175.922 0.578 RESID 40 (D): CA 55.900 55.900 54.495 1.405 RESID 40 (D): CB 40.900 40.900 41.151 -0.251 RESID 40 (D): H 9.060 9.060 8.594 0.466 RESID 41 (S): N 113.600 113.600 117.194 -3.594 RESID 41 (S): HA 4.200 4.200 4.285 -0.085 RESID 41 (S): C 175.700 175.700 175.313 0.387 RESID 41 (S): CA 58.400 58.400 58.932 -0.532 RESID 41 (S): CB 63.900 63.900 64.404 -0.504 RESID 41 (S): H 7.870 7.870 8.280 -0.410 RESID 42 (E): N 127.200 127.200 122.809 4.391 RESID 42 (E): HA 4.390 4.390 4.456 -0.066 RESID 42 (E): C 176.500 176.500 177.095 -0.595 RESID 42 (E): CA 57.700 57.700 57.385 0.315 RESID 42 (E): CB 29.500 29.500 29.684 -0.184 RESID 42 (E): H 9.600 9.600 8.865 0.735 RESID 43 (S): N 113.400 113.400 116.407 -3.007 RESID 43 (S): HA 4.590 4.590 4.355 0.235 RESID 43 (S): C 174.000 174.000 174.877 -0.877 RESID 43 (S): CA 59.400 59.400 60.364 -0.964 RESID 43 (S): CB 65.100 65.100 63.796 1.304 RESID 43 (S): H 8.110 8.110 8.028 0.082 RESID 44 (V): N 123.200 123.200 120.816 2.384 RESID 44 (V): HA 4.140 4.140 4.159 -0.019 RESID 44 (V): C 174.800 174.800 174.398 0.402 RESID 44 (V): CA 61.700 61.700 61.322 0.378 RESID 44 (V): CB 33.700 33.700 33.957 -0.257 RESID 44 (V): H 7.620 7.620 7.436 0.184 RESID 45 (A): N 130.900 130.900 131.060 -0.160 RESID 45 (A): HA 4.150 4.150 4.250 -0.100 RESID 45 (A): C 178.700 178.700 178.591 0.109 RESID 45 (A): CA 53.700 53.700 53.281 0.419 RESID 45 (A): CB 18.100 18.100 18.964 -0.864 RESID 45 (A): H 8.480 8.480 8.483 -0.003 RESID 46 (G): N 111.400 111.400 110.173 1.227 RESID 46 (G): C 171.700 171.700 173.890 -2.190 RESID 46 (G): CA 45.400 45.400 44.679 0.721 RESID 46 (G): H 8.600 8.600 8.536 0.064 RESID 47 (A): N 117.600 117.600 122.847 -5.247 RESID 47 (A): HA 4.880 4.880 4.205 0.675 RESID 47 (A): C 177.200 177.200 175.450 1.750 RESID 47 (A): CA 49.800 49.800 50.709 -0.909 RESID 47 (A): CB 21.700 21.700 20.950 0.750 RESID 47 (A): H 7.340 7.340 7.210 0.130 RESID 48 (F): N 117.100 117.100 116.625 0.475 RESID 48 (F): HA 5.370 5.370 5.234 0.136 RESID 48 (F): C 174.100 174.100 174.730 -0.630 RESID 48 (F): CA 56.500 56.500 56.485 0.015 RESID 48 (F): CB 43.900 43.900 42.893 1.007 RESID 48 (F): H 9.160 9.160 8.219 0.941 RESID 49 (A): N 125.600 125.600 121.964 3.636 RESID 49 (A): HA 5.190 5.190 5.359 -0.169 RESID 49 (A): C 174.900 174.900 175.155 -0.255 RESID 49 (A): CA 51.200 51.200 50.063 1.137 RESID 49 (A): CB 20.400 20.400 22.632 -2.232 RESID 49 (A): H 9.630 9.630 8.893 0.737 RESID 50 (L): N 127.100 127.100 123.241 3.859 RESID 50 (L): HA 5.070 5.070 5.359 -0.289 RESID 50 (L): C 174.500 174.500 175.399 -0.899 RESID 50 (L): CA 54.000 54.000 53.667 0.333 RESID 50 (L): CB 43.900 43.900 45.206 -1.306 RESID 50 (L): H 9.350 9.350 8.578 0.772 RESID 51 (C): N 127.300 127.300 129.041 -1.741 RESID 51 (C): HA 5.410 5.410 5.417 -0.007 RESID 51 (C): C 173.000 173.000 173.108 -0.108 RESID 51 (C): CA 57.200 57.200 56.247 0.953 RESID 51 (C): CB 30.400 30.400 28.079 2.321 RESID 51 (C): H 9.300 9.300 9.114 0.186 RESID 52 (V): N 123.100 123.100 129.485 -6.385 RESID 52 (V): HA 5.160 5.160 4.850 0.310 RESID 52 (V): C 173.800 173.800 173.985 -0.185 RESID 52 (V): CA 59.900 59.900 61.391 -1.491 RESID 52 (V): CB 36.300 36.300 35.224 1.076 RESID 52 (V): H 9.460 9.460 9.114 0.346 RESID 53 (L): N 130.700 130.700 127.404 3.296 RESID 53 (L): HA 4.980 4.980 5.168 -0.188 RESID 53 (L): C 175.200 175.200 174.523 0.677 RESID 53 (L): CA 54.000 54.000 53.193 0.807 RESID 53 (L): CB 45.300 45.300 45.309 -0.009 RESID 53 (L): H 9.320 9.320 8.681 0.639 RESID 54 (Y): N 125.700 125.700 126.693 -0.993 RESID 54 (Y): HA 4.910 4.910 4.761 0.149 RESID 54 (Y): C 175.400 175.400 174.205 1.195 RESID 54 (Y): CA 58.700 58.700 57.680 1.020 RESID 54 (Y): CB 41.700 41.700 40.056 1.644 RESID 54 (Y): H 9.260 9.260 8.713 0.547 RESID 55 (Q): N 129.900 129.900 126.637 3.263 RESID 55 (Q): HA 3.700 3.700 3.821 -0.121 RESID 55 (Q): C 175.900 175.900 175.358 0.542 RESID 55 (Q): CA 56.700 56.700 56.407 0.293 RESID 55 (Q): CB 25.600 25.600 26.619 -1.019 RESID 55 (Q): H 9.750 9.750 8.514 1.236 RESID 56 (K): N 107.600 107.600 118.019 -10.419 RESID 56 (K): HA 3.440 3.440 3.888 -0.448 RESID 56 (K): C 174.800 174.800 174.746 0.054 RESID 56 (K): CA 58.400 58.400 57.552 0.848 RESID 56 (K): CB 29.800 29.800 31.834 -2.034 RESID 56 (K): H 8.920 8.920 8.516 0.404 RESID 57 (H): N 118.200 118.200 117.134 1.066 RESID 57 (H): HA 4.900 4.900 4.845 0.055 RESID 57 (H): C 173.400 173.400 173.125 0.275 RESID 57 (H): CA 54.300 54.300 54.771 -0.471 RESID 57 (H): CB 31.900 31.900 31.433 0.467 RESID 57 (H): H 7.980 7.980 7.410 0.570 RESID 58 (V): N 124.500 124.500 128.600 -4.100 RESID 58 (V): HA 4.340 4.340 4.781 -0.441 RESID 58 (V): C 175.700 175.700 175.184 0.516 RESID 58 (V): CA 63.100 63.100 61.506 1.594 RESID 58 (V): CB 32.000 32.000 33.081 -1.081 RESID 58 (V): H 8.800 8.800 8.470 0.330 RESID 59 (H): N 132.200 132.200 127.306 4.894 RESID 59 (H): HA 4.520 4.520 4.674 -0.154 RESID 59 (H): C 174.100 174.100 173.931 0.169 RESID 59 (H): CA 55.700 55.700 54.017 1.683 RESID 59 (H): CB 32.200 32.200 33.848 -1.648 RESID 59 (H): H 9.830 9.830 8.930 0.900 RESID 60 (T): N 119.300 119.300 113.916 5.384 RESID 60 (T): HA 5.280 5.280 5.046 0.234 RESID 60 (T): C 173.700 173.700 173.302 0.398 RESID 60 (T): CA 62.100 62.100 60.385 1.715 RESID 60 (T): CB 70.300 70.300 70.023 0.277 RESID 60 (T): H 8.420 8.420 8.201 0.219 RESID 61 (Y): N 127.000 127.000 126.409 0.591 RESID 61 (Y): HA 4.800 4.800 4.707 0.093 RESID 61 (Y): C 175.000 175.000 175.846 -0.846 RESID 61 (Y): CA 56.500 56.500 56.496 0.004 RESID 61 (Y): CB 40.900 40.900 40.035 0.865 RESID 61 (Y): H 9.810 9.810 8.517 1.293 RESID 62 (R): N 124.200 124.200 123.586 0.614 RESID 62 (R): HA 4.710 4.710 4.661 0.049 RESID 62 (R): C 175.000 175.000 175.019 -0.019 RESID 62 (R): CA 56.900 56.900 56.221 0.679 RESID 62 (R): CB 31.500 31.500 31.029 0.471 RESID 62 (R): H 9.240 9.240 8.827 0.413 RESID 63 (I): N 124.100 124.100 121.086 3.014 RESID 63 (I): HA 4.760 4.760 4.747 0.013 RESID 63 (I): C 174.900 174.900 174.526 0.374 RESID 63 (I): CA 60.500 60.500 60.513 -0.013 RESID 63 (I): CB 39.600 39.600 41.162 -1.562 RESID 63 (I): H 8.810 8.810 7.865 0.945 RESID 64 (L): N 126.200 126.200 129.723 -3.523 RESID 64 (L): HA 5.200 5.200 4.765 0.435 RESID 64 (L): CA 51.600 51.600 52.588 -0.988 RESID 64 (L): CB 44.200 44.200 41.384 2.816 RESID 64 (L): H 8.660 8.660 8.748 -0.088 RESID 65 (P): HA 5.230 5.230 4.380 0.850 RESID 65 (P): C 177.000 177.000 175.956 1.044 RESID 65 (P): CA 62.500 62.500 64.237 -1.737 RESID 65 (P): CB 32.300 32.300 31.848 0.452 RESID 66 (D): N 124.500 124.500 116.794 7.706 RESID 66 (D): HA 4.900 4.900 4.372 0.528 RESID 66 (D): C 177.200 177.200 176.319 0.881 RESID 66 (D): CA 52.600 52.600 53.703 -1.103 RESID 66 (D): CB 43.000 43.000 40.894 2.107 RESID 66 (D): H 8.650 8.650 8.015 0.635 RESID 67 (G): N 108.300 108.300 110.857 -2.557 RESID 67 (G): C 174.700 174.700 173.768 0.932 RESID 67 (G): CA 45.900 45.900 45.481 0.419 RESID 67 (G): H 8.420 8.420 8.661 -0.241 RESID 68 (E): N 120.300 120.300 123.177 -2.877 RESID 68 (E): HA 4.340 4.340 4.397 -0.057 RESID 68 (E): C 176.100 176.100 176.115 -0.015 RESID 68 (E): CA 56.800 56.800 56.809 -0.009 RESID 68 (E): CB 30.300 30.300 31.531 -1.231 RESID 68 (E): H 8.580 8.580 8.231 0.349 RESID 69 (D): N 115.000 115.000 118.914 -3.914 RESID 69 (D): HA 4.520 4.520 4.812 -0.292 RESID 69 (D): C 175.500 175.500 175.263 0.237 RESID 69 (D): CA 55.900 55.900 54.554 1.346 RESID 69 (D): CB 40.600 40.600 42.449 -1.849 RESID 69 (D): H 8.360 8.360 8.455 -0.095 RESID 70 (F): N 117.200 117.200 117.014 0.186 RESID 70 (F): HA 4.990 4.990 5.175 -0.185 RESID 70 (F): C 175.700 175.700 173.659 2.041 RESID 70 (F): CA 57.600 57.600 55.737 1.863 RESID 70 (F): CB 41.700 41.700 41.612 0.088 RESID 70 (F): H 8.120 8.120 7.225 0.895 RESID 71 (L): N 120.900 120.900 118.661 2.239 RESID 71 (L): HA 4.950 4.950 5.422 -0.472 RESID 71 (L): C 175.900 175.900 175.673 0.227 RESID 71 (L): CA 53.900 53.900 53.371 0.529 RESID 71 (L): CB 45.700 45.700 45.408 0.292 RESID 71 (L): H 9.330 9.330 9.069 0.261 RESID 72 (A): N 121.500 121.500 125.805 -4.305 RESID 72 (A): HA 5.210 5.210 5.253 -0.043 RESID 72 (A): C 176.900 176.900 176.050 0.850 RESID 72 (A): CA 51.500 51.500 50.008 1.492 RESID 72 (A): CB 23.000 23.000 22.485 0.515 RESID 72 (A): H 8.670 8.670 8.545 0.125 RESID 73 (V): N 122.700 122.700 120.954 1.746 RESID 73 (V): HA 4.580 4.580 4.142 0.438 RESID 73 (V): C 175.100 175.100 174.465 0.635 RESID 73 (V): CA 61.800 61.800 62.443 -0.643 RESID 73 (V): CB 33.800 33.800 32.458 1.342 RESID 73 (V): H 9.310 9.310 8.115 1.195 RESID 74 (Q): N 128.600 128.600 127.120 1.480 RESID 74 (Q): HA 4.710 4.710 4.684 0.026 RESID 74 (Q): C 175.900 175.900 174.157 1.743 RESID 74 (Q): CA 55.100 55.100 55.150 -0.050 RESID 74 (Q): CB 29.700 29.700 31.603 -1.903 RESID 74 (Q): H 9.090 9.090 8.538 0.552 RESID 75 (T): N 117.700 117.700 117.343 0.357 RESID 75 (T): HA 4.490 4.490 4.730 -0.240 RESID 75 (T): C 174.700 174.700 174.812 -0.112 RESID 75 (T): CA 62.200 62.200 59.921 2.279 RESID 75 (T): CB 69.800 69.800 70.359 -0.559 RESID 75 (T): H 8.510 8.510 8.412 0.098 RESID 76 (S): N 115.300 115.300 116.389 -1.089 RESID 76 (S): HA 4.540 4.540 4.395 0.145 RESID 76 (S): C 174.200 174.200 174.900 -0.700 RESID 76 (S): CA 58.600 58.600 59.236 -0.636 RESID 76 (S): CB 64.200 64.200 63.081 1.119 RESID 76 (S): H 8.250 8.250 8.907 -0.657 RESID 77 (Q): N 120.500 120.500 117.262 3.238 RESID 77 (Q): HA 4.220 4.220 4.071 0.149 RESID 77 (Q): C 176.900 176.900 175.567 1.333 RESID 77 (Q): CA 57.300 57.300 56.860 0.440 RESID 77 (Q): CB 28.900 28.900 28.781 0.119 RESID 77 (Q): H 8.510 8.510 7.900 0.610 RESID 78 (G): N 110.300 110.300 112.617 -2.317 RESID 78 (G): C 173.800 173.800 173.860 -0.060 RESID 78 (G): CA 45.500 45.500 44.972 0.528 RESID 78 (G): H 8.610 8.610 8.733 -0.123 RESID 79 (V): N 119.500 119.500 121.566 -2.066 RESID 79 (V): HA 4.550 4.550 4.344 0.206 RESID 79 (V): CA 59.500 59.500 60.509 -1.009 RESID 79 (V): CB 32.800 32.800 31.568 1.232 RESID 79 (V): H 7.400 7.400 7.765 -0.365 RESID 80 (P): HA 4.420 4.420 4.473 -0.053 RESID 80 (P): C 176.900 176.900 176.203 0.697 RESID 80 (P): CA 63.300 63.300 62.323 0.977 RESID 80 (P): CB 32.300 32.300 31.297 1.002 RESID 81 (V): N 121.600 121.600 124.900 -3.300 RESID 81 (V): HA 4.040 4.040 3.831 0.209 RESID 81 (V): C 175.800 175.800 176.710 -0.910 RESID 81 (V): CA 63.000 63.000 64.260 -1.260 RESID 81 (V): CB 32.800 32.800 31.590 1.210 RESID 81 (V): H 8.390 8.390 7.975 0.415 RESID 82 (R): N 125.400 125.400 129.485 -4.085 RESID 82 (R): HA 4.450 4.450 4.595 -0.145 RESID 82 (R): C 173.900 173.900 174.419 -0.519 RESID 82 (R): CA 55.000 55.000 53.080 1.920 RESID 82 (R): CB 32.300 32.300 31.619 0.681 RESID 82 (R): H 8.170 8.170 8.188 -0.018 RESID 83 (R): N 121.200 121.200 120.761 0.439 RESID 83 (R): HA 5.330 5.330 4.361 0.969 RESID 83 (R): C 175.600 175.600 174.550 1.050 RESID 83 (R): CA 54.500 54.500 55.361 -0.861 RESID 83 (R): CB 33.500 33.500 31.170 2.330 RESID 83 (R): H 8.060 8.060 8.217 -0.157 RESID 84 (F): N 118.600 118.600 121.165 -2.565 RESID 84 (F): HA 4.950 4.950 4.909 0.041 RESID 84 (F): C 175.200 175.200 174.380 0.820 RESID 84 (F): CA 57.100 57.100 56.419 0.681 RESID 84 (F): CB 44.500 44.500 44.039 0.461 RESID 84 (F): H 9.320 9.320 8.496 0.824 RESID 85 (Q): N 120.800 120.800 119.747 1.053 RESID 85 (Q): HA 4.050 4.050 4.698 -0.648 RESID 85 (Q): C 176.000 176.000 174.930 1.070 RESID 85 (Q): CA 58.400 58.400 55.398 3.002 RESID 85 (Q): CB 30.300 30.300 29.137 1.163 RESID 85 (Q): H 9.660 9.660 8.785 0.875 RESID 86 (T): N 103.000 103.000 114.906 -11.906 RESID 86 (T): HA 4.810 4.810 4.295 0.515 RESID 86 (T): C 174.500 174.500 174.125 0.375 RESID 86 (T): CA 58.700 58.700 62.291 -3.591 RESID 86 (T): CB 73.400 73.400 69.556 3.844 RESID 86 (T): H 7.260 7.260 7.733 -0.473 RESID 87 (L): N 122.200 122.200 127.244 -5.044 RESID 87 (L): HA 3.830 3.830 4.091 -0.261 RESID 87 (L): C 178.600 178.600 177.996 0.604 RESID 87 (L): CA 57.100 57.100 57.053 0.047 RESID 87 (L): CB 42.400 42.400 42.008 0.392 RESID 87 (L): H 9.150 9.150 8.723 0.427 RESID 88 (G): N 105.200 105.200 106.651 -1.451 RESID 88 (G): C 176.900 176.900 176.223 0.677 RESID 88 (G): CA 47.400 47.400 47.224 0.176 RESID 88 (G): H 8.870 8.870 8.120 0.750 RESID 89 (E): N 122.000 122.000 121.151 0.849 RESID 89 (E): HA 3.930 3.930 4.176 -0.246 RESID 89 (E): C 177.600 177.600 178.409 -0.809 RESID 89 (E): CA 58.900 58.900 57.905 0.995 RESID 89 (E): CB 31.000 31.000 29.220 1.780 RESID 89 (E): H 7.670 7.670 7.673 -0.003 RESID 90 (L): N 122.300 122.300 121.737 0.563 RESID 90 (L): HA 2.430 2.430 2.507 -0.077 RESID 90 (L): C 177.200 177.200 177.984 -0.784 RESID 90 (L): CA 58.700 58.700 57.718 0.983 RESID 90 (L): CB 42.100 42.100 41.859 0.241 RESID 90 (L): H 6.880 6.880 6.962 -0.082 RESID 91 (I): N 118.800 118.800 117.223 1.577 RESID 91 (I): HA 3.110 3.110 3.516 -0.406 RESID 91 (I): C 177.700 177.700 178.437 -0.737 RESID 91 (I): CA 61.400 61.400 63.327 -1.927 RESID 91 (I): CB 35.400 35.400 36.092 -0.692 RESID 91 (I): H 7.880 7.880 7.968 -0.088 RESID 92 (G): N 103.900 103.900 108.115 -4.215 RESID 92 (G): C 176.400 176.400 175.707 0.693 RESID 92 (G): CA 46.800 46.800 47.067 -0.267 RESID 92 (G): H 7.570 7.570 7.753 -0.183 RESID 93 (L): N 123.200 123.200 121.971 1.229 RESID 93 (L): HA 4.080 4.080 4.192 -0.112 RESID 93 (L): C 179.100 179.100 178.378 0.722 RESID 93 (L): CA 57.400 57.400 56.797 0.603 RESID 93 (L): CB 40.800 40.800 42.669 -1.869 RESID 93 (L): H 7.360 7.360 7.439 -0.079 RESID 94 (Y): N 114.000 114.000 117.409 -3.409 RESID 94 (Y): HA 4.230 4.230 4.304 -0.074 RESID 94 (Y): C 175.600 175.600 177.090 -1.490 RESID 94 (Y): CA 60.200 60.200 59.503 0.697 RESID 94 (Y): CB 36.600 36.600 37.278 -0.678 RESID 94 (Y): H 7.380 7.380 8.063 -0.683 RESID 95 (A): N 123.100 123.100 120.344 2.756 RESID 95 (A): HA 4.360 4.360 4.137 0.223 RESID 95 (A): C 177.300 177.300 177.186 0.114 RESID 95 (A): CA 53.900 53.900 53.057 0.843 RESID 95 (A): CB 19.000 19.000 18.543 0.457 RESID 95 (A): H 7.330 7.330 7.368 -0.038 RESID 96 (Q): N 116.500 116.500 119.669 -3.169 RESID 96 (Q): HA 4.540 4.540 4.762 -0.222 RESID 96 (Q): CA 53.000 53.000 51.909 1.091 RESID 96 (Q): CB 28.600 28.600 30.345 -1.745 RESID 96 (Q): H 7.620 7.620 7.292 0.328 RESID 97 (P): HA 4.240 4.240 4.457 -0.217 RESID 97 (P): C 176.800 176.800 176.808 -0.008 RESID 97 (P): CA 62.800 62.800 62.622 0.178 RESID 97 (P): CB 32.800 32.800 32.556 0.244 RESID 98 (N): N 114.900 114.900 114.151 0.749 RESID 98 (N): HA 4.480 4.480 4.368 0.112 RESID 98 (N): C 175.100 175.100 174.497 0.603 RESID 98 (N): CA 54.300 54.300 54.612 -0.312 RESID 98 (N): CB 36.900 36.900 36.521 0.379 RESID 98 (N): H 8.960 8.960 8.790 0.170 RESID 99 (Q): N 115.400 115.400 116.400 -1.000 RESID 99 (Q): HA 4.500 4.500 4.471 0.029 RESID 99 (Q): C 176.100 176.100 175.433 0.667 RESID 99 (Q): CA 54.300 54.300 55.309 -1.009 RESID 99 (Q): CB 29.600 29.600 30.038 -0.438 RESID 99 (Q): H 8.610 8.610 8.591 0.019 RESID 100 (G): N 107.400 107.400 106.009 1.391 RESID 100 (G): C 174.600 174.600 173.076 1.524 RESID 100 (G): CA 45.400 45.400 44.982 0.418 RESID 100 (G): H 8.460 8.460 8.023 0.437 RESID 101 (L): N 118.400 118.400 121.278 -2.878 RESID 101 (L): HA 4.380 4.380 4.153 0.227 RESID 101 (L): C 178.000 178.000 178.548 -0.548 RESID 101 (L): CA 52.900 52.900 54.291 -1.391 RESID 101 (L): CB 42.400 42.400 42.257 0.143 RESID 101 (L): H 8.020 8.020 7.512 0.508 RESID 102 (V): N 114.700 114.700 121.486 -6.786 RESID 102 (V): HA 3.590 3.590 3.805 -0.215 RESID 102 (V): C 173.600 173.600 175.587 -1.987 RESID 102 (V): CA 63.600 63.600 64.549 -0.949 RESID 102 (V): CB 31.100 31.100 32.054 -0.954 RESID 102 (V): H 7.260 7.260 8.631 -1.371 RESID 103 (C): N 112.400 112.400 117.655 -5.255 RESID 103 (C): HA 4.240 4.240 4.441 -0.201 RESID 103 (C): C 170.600 170.600 173.626 -3.026 RESID 103 (C): CA 56.100 56.100 57.247 -1.147 RESID 103 (C): CB 29.600 29.600 30.243 -0.643 RESID 103 (C): H 6.920 6.920 7.507 -0.587 RESID 104 (A): N 119.600 119.600 125.996 -6.396 RESID 104 (A): HA 4.210 4.210 4.213 -0.003 RESID 104 (A): C 176.300 176.300 177.159 -0.859 RESID 104 (A): CA 51.600 51.600 51.654 -0.054 RESID 104 (A): CB 19.400 19.400 19.633 -0.233 RESID 104 (A): H 7.840 7.840 8.044 -0.204 RESID 105 (L): N 117.100 117.100 121.961 -4.861 RESID 105 (L): HA 3.780 3.780 3.693 0.087 RESID 105 (L): C 175.400 175.400 176.502 -1.102 RESID 105 (L): CA 53.600 53.600 55.217 -1.617 RESID 105 (L): CB 37.400 37.400 39.160 -1.760 RESID 105 (L): H 7.610 7.610 7.814 -0.204 RESID 106 (L): N 124.700 124.700 125.945 -1.245 RESID 106 (L): HA 4.600 4.600 4.545 0.055 RESID 106 (L): C 177.600 177.600 177.599 0.001 RESID 106 (L): CA 56.300 56.300 55.615 0.685 RESID 106 (L): CB 46.000 46.000 42.998 3.002 RESID 106 (L): H 8.160 8.160 8.151 0.009 RESID 107 (L): N 121.400 121.400 120.309 1.091 RESID 107 (L): HA 5.110 5.110 4.958 0.152 RESID 107 (L): CA 51.700 51.700 51.998 -0.298 RESID 107 (L): CB 44.600 44.600 43.800 0.800 RESID 107 (L): H 7.930 7.930 7.985 -0.055 RESID 108 (P): HA 3.430 3.430 3.602 -0.172 RESID 108 (P): C 176.500 176.500 176.277 0.223 RESID 108 (P): CA 62.400 62.400 64.423 -2.023 RESID 108 (P): CB 32.800 32.800 31.719 1.081 N HA C CA CB H RESID 11 (M): 2.593 0.185 3.094 -1.600 -0.908 0.402 RESID 12 (S): 5.157 -0.381 1.509 4.057 -2.183 0.621 RESID 13 (W): -3.718 0.416 0.503 -3.308 0.918 -1.424 RESID 14 (Y): -1.060 0.484 -0.323 -1.849 0.349 -0.061 RESID 15 (H): -1.993 -0.328 -1.734 -3.198 -0.287 0.030 RESID 16 (R): -1.055 -0.525 -0.652 0.871 -0.820 -0.872 RESID 17 (D): 1.193 -0.200 -0.464 0.069 -1.782 0.492 RESID 18 (L): -0.362 -0.142 1.485 0.493 0.404 -0.194 RESID 19 (S): 3.132 -0.164 -1.625 0.358 -0.461 0.168 RESID 20 (R): 0.761 -0.227 -0.171 0.290 0.050 0.023 RESID 21 (A): -0.269 -0.393 0.927 0.402 0.098 0.282 RESID 22 (A): 1.157 0.089 1.577 0.187 0.760 0.176 RESID 23 (A): -0.683 0.029 -0.740 0.044 0.850 0.730 RESID 24 (E): -2.448 -0.153 -0.311 0.945 -1.025 0.109 RESID 25 (E): 0.168 -0.015 -0.429 0.404 -0.332 0.059 RESID 26 (L): -0.592 -0.093 1.125 0.653 0.389 0.011 RESID 27 (L): -1.070 0.068 -0.651 -0.327 0.504 -0.379 RESID 28 (A): -0.464 -0.110 1.631 0.183 -0.453 0.321 RESID 29 (R): -2.148 -0.258 -0.453 0.095 -0.340 -0.269 RESID 30 (A): 2.602 -0.144 3.094 0.892 -0.365 -0.608 RESID 31 (G): -4.078 ----- -0.434 3.321 ----- -0.046 RESID 32 (R): 1.377 0.567 2.540 -1.929 3.715 -1.216 RESID 33 (D): 8.531 0.145 1.329 1.246 -0.922 1.499 RESID 34 (G): -4.016 ----- 1.384 0.201 ----- 1.304 RESID 35 (S): 5.277 0.935 -0.542 2.269 0.044 0.418 RESID 36 (F): 1.094 0.135 -2.598 0.640 1.141 0.266 RESID 37 (L): -2.334 0.204 0.799 0.400 0.319 0.080 RESID 38 (V): 1.554 0.078 -1.419 0.206 -0.765 1.251 RESID 39 (R): 3.783 1.095 0.324 -1.032 1.314 0.094 RESID 40 (D): 2.291 -0.169 0.578 1.405 -0.251 0.466 RESID 41 (S): -3.594 -0.085 0.387 -0.532 -0.504 -0.410 RESID 42 (E): 4.391 -0.066 -0.595 0.315 -0.184 0.735 RESID 43 (S): -3.007 0.235 -0.877 -0.964 1.304 0.082 RESID 44 (V): 2.384 -0.019 0.402 0.378 -0.257 0.184 RESID 45 (A): -0.160 -0.100 0.109 0.419 -0.864 -0.003 RESID 46 (G): 1.227 ----- -2.190 0.721 ----- 0.064 RESID 47 (A): -5.247 0.675 1.750 -0.909 0.750 0.130 RESID 48 (F): 0.475 0.136 -0.630 0.015 1.007 0.941 RESID 49 (A): 3.636 -0.169 -0.255 1.137 -2.232 0.737 RESID 50 (L): 3.859 -0.289 -0.899 0.333 -1.306 0.772 RESID 51 (C): -1.741 -0.007 -0.108 0.953 2.321 0.186 RESID 52 (V): -6.385 0.310 -0.185 -1.491 1.076 0.346 RESID 53 (L): 3.296 -0.188 0.677 0.807 -0.009 0.639 RESID 54 (Y): -0.993 0.149 1.195 1.020 1.644 0.547 RESID 55 (Q): 3.263 -0.121 0.542 0.293 -1.019 1.236 RESID 56 (K): -10.419 -0.448 0.054 0.848 -2.034 0.404 RESID 57 (H): 1.066 0.055 0.275 -0.471 0.467 0.570 RESID 58 (V): -4.100 -0.441 0.516 1.594 -1.081 0.330 RESID 59 (H): 4.894 -0.154 0.169 1.683 -1.648 0.900 RESID 60 (T): 5.384 0.234 0.398 1.715 0.277 0.219 RESID 61 (Y): 0.591 0.093 -0.846 0.004 0.865 1.293 RESID 62 (R): 0.614 0.049 -0.019 0.679 0.471 0.413 RESID 63 (I): 3.014 0.013 0.374 -0.013 -1.562 0.945 RESID 64 (L): -3.523 0.435 ----- -0.988 2.816 -0.088 RESID 65 (P): ----- 0.850 1.044 -1.737 0.452 ----- RESID 66 (D): 7.706 0.528 0.881 -1.103 2.107 0.635 RESID 67 (G): -2.557 ----- 0.932 0.419 ----- -0.241 RESID 68 (E): -2.877 -0.057 -0.015 -0.009 -1.231 0.349 RESID 69 (D): -3.914 -0.292 0.237 1.346 -1.849 -0.095 RESID 70 (F): 0.186 -0.185 2.041 1.863 0.088 0.895 RESID 71 (L): 2.239 -0.472 0.227 0.529 0.292 0.261 RESID 72 (A): -4.305 -0.043 0.850 1.492 0.515 0.125 RESID 73 (V): 1.746 0.438 0.635 -0.643 1.342 1.195 RESID 74 (Q): 1.480 0.026 1.743 -0.050 -1.903 0.552 RESID 75 (T): 0.357 -0.240 -0.112 2.279 -0.559 0.098 RESID 76 (S): -1.089 0.145 -0.700 -0.636 1.119 -0.657 RESID 77 (Q): 3.238 0.149 1.333 0.440 0.119 0.610 RESID 78 (G): -2.317 ----- -0.060 0.528 ----- -0.123 RESID 79 (V): -2.066 0.206 ----- -1.009 1.232 -0.365 RESID 80 (P): ----- -0.053 0.697 0.977 1.002 ----- RESID 81 (V): -3.300 0.209 -0.910 -1.260 1.210 0.415 RESID 82 (R): -4.085 -0.145 -0.519 1.920 0.681 -0.018 RESID 83 (R): 0.439 0.969 1.050 -0.861 2.330 -0.157 RESID 84 (F): -2.565 0.041 0.820 0.681 0.461 0.824 RESID 85 (Q): 1.053 -0.648 1.070 3.002 1.163 0.875 RESID 86 (T): -11.906 0.515 0.375 -3.591 3.844 -0.473 RESID 87 (L): -5.044 -0.261 0.604 0.047 0.392 0.427 RESID 88 (G): -1.451 ----- 0.677 0.176 ----- 0.750 RESID 89 (E): 0.849 -0.246 -0.809 0.995 1.780 -0.003 RESID 90 (L): 0.563 -0.077 -0.784 0.983 0.241 -0.082 RESID 91 (I): 1.577 -0.406 -0.737 -1.927 -0.692 -0.088 RESID 92 (G): -4.215 ----- 0.693 -0.267 ----- -0.183 RESID 93 (L): 1.229 -0.112 0.722 0.603 -1.869 -0.079 RESID 94 (Y): -3.409 -0.074 -1.490 0.697 -0.678 -0.683 RESID 95 (A): 2.756 0.223 0.114 0.843 0.457 -0.038 RESID 96 (Q): -3.169 -0.222 ----- 1.091 -1.745 0.328 RESID 97 (P): ----- -0.217 -0.008 0.178 0.244 ----- RESID 98 (N): 0.749 0.112 0.603 -0.312 0.379 0.170 RESID 99 (Q): -1.000 0.029 0.667 -1.009 -0.438 0.019 RESID 100 (G): 1.391 ----- 1.524 0.418 ----- 0.437 RESID 101 (L): -2.878 0.227 -0.548 -1.391 0.143 0.508 RESID 102 (V): -6.786 -0.215 -1.987 -0.949 -0.954 -1.371 RESID 103 (C): -5.255 -0.201 -3.026 -1.147 -0.643 -0.587 RESID 104 (A): -6.396 -0.003 -0.859 -0.054 -0.233 -0.204 RESID 105 (L): -4.861 0.087 -1.102 -1.617 -1.760 -0.204 RESID 106 (L): -1.245 0.055 0.001 0.685 3.002 0.009 RESID 107 (L): 1.091 0.152 ----- -0.298 0.800 -0.055 RESID 108 (P): ----- -0.172 0.223 -2.023 1.081 ----- DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 94 Average Difference: 0.476 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 90 Average Difference: -0.023 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 95 Average Difference: -0.168 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 99 Average Difference: -0.140 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 91 Average Difference: -0.132 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 94 Average Difference: -0.199 +/- 0.552 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.822 0.178 RESID 10 (H): CA 55.900 55.900 55.791 0.109 RESID 10 (H): CB 29.900 29.900 30.670 -0.770 RESID 11 (M): N 120.400 120.400 126.220 -5.820 RESID 11 (M): HA 4.000 4.000 4.479 -0.479 RESID 11 (M): C 177.500 177.500 175.377 2.123 RESID 11 (M): CA 54.100 54.100 56.161 -2.061 RESID 11 (M): CB 31.500 31.500 31.276 0.224 RESID 11 (M): H 7.800 7.800 8.684 -0.884 RESID 12 (S): N 118.600 118.600 120.320 -1.720 RESID 12 (S): HA 3.860 3.860 4.338 -0.478 RESID 12 (S): C 173.900 173.900 172.878 1.022 RESID 12 (S): CA 61.200 61.200 56.872 4.328 RESID 12 (S): CB 62.500 62.500 64.213 -1.713 RESID 12 (S): H 8.520 8.520 7.929 0.591 RESID 13 (W): N 113.400 113.400 118.674 -5.274 RESID 13 (W): HA 4.890 4.890 4.357 0.533 RESID 13 (W): C 176.000 176.000 175.490 0.510 RESID 13 (W): CA 53.800 53.800 56.691 -2.891 RESID 13 (W): CB 30.100 30.100 29.683 0.417 RESID 13 (W): H 6.180 6.180 7.439 -1.259 RESID 14 (Y): N 123.200 123.200 123.577 -0.377 RESID 14 (Y): HA 5.570 5.570 4.574 0.996 RESID 14 (Y): C 174.700 174.700 174.593 0.107 RESID 14 (Y): CA 56.000 56.000 58.270 -2.270 RESID 14 (Y): CB 37.900 37.900 38.291 -0.391 RESID 14 (Y): H 7.430 7.430 7.225 0.205 RESID 15 (H): N 126.900 126.900 127.248 -0.348 RESID 15 (H): HA 4.550 4.550 4.612 -0.062 RESID 15 (H): C 173.300 173.300 173.733 -0.433 RESID 15 (H): CA 53.100 53.100 54.615 -1.516 RESID 15 (H): CB 30.400 30.400 33.544 -3.144 RESID 15 (H): H 8.680 8.680 8.593 0.087 RESID 16 (R): N 122.500 122.500 123.330 -0.830 RESID 16 (R): HA 3.950 3.950 4.090 -0.140 RESID 16 (R): C 176.100 176.100 176.002 0.098 RESID 16 (R): CA 57.300 57.300 56.427 0.873 RESID 16 (R): CB 30.100 30.100 30.612 -0.512 RESID 16 (R): H 7.740 7.740 8.252 -0.512 RESID 17 (D): N 119.100 119.100 123.223 -4.123 RESID 17 (D): HA 4.520 4.520 4.439 0.081 RESID 17 (D): C 174.900 174.900 177.385 -2.485 RESID 17 (D): CA 54.800 54.800 55.137 -0.337 RESID 17 (D): CB 39.900 39.900 40.306 -0.406 RESID 17 (D): H 8.900 8.900 8.546 0.354 RESID 18 (L): N 121.000 121.000 121.115 -0.115 RESID 18 (L): HA 4.510 4.510 4.296 0.214 RESID 18 (L): C 176.300 176.300 177.106 -0.806 RESID 18 (L): CA 54.500 54.500 55.468 -0.968 RESID 18 (L): CB 44.800 44.800 42.261 2.539 RESID 18 (L): H 7.280 7.280 7.783 -0.503 RESID 19 (S): N 123.400 123.400 111.145 12.255 RESID 19 (S): HA 4.440 4.440 4.347 0.093 RESID 19 (S): C 173.900 173.900 175.137 -1.237 RESID 19 (S): CA 57.700 57.700 57.567 0.133 RESID 19 (S): CB 65.200 65.200 63.568 1.633 RESID 19 (S): H 8.650 8.650 7.561 1.089 RESID 20 (R): N 121.700 121.700 126.005 -4.305 RESID 20 (R): HA 3.710 3.710 4.062 -0.352 RESID 20 (R): C 178.200 178.200 177.797 0.403 RESID 20 (R): CA 60.600 60.600 59.418 1.182 RESID 20 (R): CB 30.100 30.100 30.309 -0.209 RESID 20 (R): H 8.970 8.970 8.875 0.095 RESID 21 (A): N 119.900 119.900 121.102 -1.202 RESID 21 (A): HA 4.040 4.040 4.061 -0.021 RESID 21 (A): C 180.600 180.600 179.073 1.527 RESID 21 (A): CA 55.200 55.200 55.158 0.042 RESID 21 (A): CB 18.300 18.300 18.108 0.192 RESID 21 (A): H 8.670 8.670 8.339 0.331 RESID 22 (A): N 121.000 121.000 120.018 0.982 RESID 22 (A): HA 4.130 4.130 4.132 -0.002 RESID 22 (A): C 180.900 180.900 179.486 1.414 RESID 22 (A): CA 54.700 54.700 54.163 0.537 RESID 22 (A): CB 19.000 19.000 18.243 0.757 RESID 22 (A): H 7.890 7.890 8.122 -0.232 RESID 23 (A): N 121.700 121.700 123.320 -1.620 RESID 23 (A): HA 3.880 3.880 3.915 -0.035 RESID 23 (A): C 178.700 178.700 179.365 -0.665 RESID 23 (A): CA 55.100 55.100 55.102 -0.002 RESID 23 (A): CB 19.200 19.200 18.430 0.770 RESID 23 (A): H 8.570 8.570 8.098 0.472 RESID 24 (E): N 116.500 116.500 118.387 -1.887 RESID 24 (E): HA 3.760 3.760 3.889 -0.129 RESID 24 (E): C 178.900 178.900 179.139 -0.239 RESID 24 (E): CA 60.500 60.500 59.649 0.851 RESID 24 (E): CB 28.500 28.500 29.419 -0.919 RESID 24 (E): H 8.200 8.200 8.197 0.003 RESID 25 (E): N 120.000 120.000 119.702 0.298 RESID 25 (E): HA 4.060 4.060 4.100 -0.040 RESID 25 (E): C 178.400 178.400 178.928 -0.528 RESID 25 (E): CA 59.400 59.400 58.996 0.404 RESID 25 (E): CB 29.500 29.500 29.797 -0.297 RESID 25 (E): H 7.690 7.690 7.624 0.066 RESID 26 (L): N 120.200 120.200 121.499 -1.299 RESID 26 (L): HA 3.910 3.910 4.020 -0.110 RESID 26 (L): C 180.200 180.200 178.676 1.524 RESID 26 (L): CA 58.200 58.200 57.808 0.392 RESID 26 (L): CB 42.400 42.400 41.757 0.643 RESID 26 (L): H 7.840 7.840 7.863 -0.023 RESID 27 (L): N 117.800 117.800 118.892 -1.092 RESID 27 (L): HA 3.980 3.980 3.903 0.077 RESID 27 (L): C 177.800 177.800 178.993 -1.193 RESID 27 (L): CA 57.600 57.600 58.089 -0.489 RESID 27 (L): CB 41.900 41.900 41.194 0.706 RESID 27 (L): H 7.960 7.960 8.273 -0.313 RESID 28 (A): N 120.600 120.600 120.859 -0.259 RESID 28 (A): HA 3.900 3.900 3.957 -0.057 RESID 28 (A): C 180.900 180.900 179.127 1.773 RESID 28 (A): CA 55.200 55.200 54.975 0.225 RESID 28 (A): CB 17.900 17.900 18.209 -0.309 RESID 28 (A): H 8.160 8.160 7.934 0.226 RESID 29 (R): N 116.200 116.200 117.802 -1.602 RESID 29 (R): HA 3.960 3.960 4.160 -0.200 RESID 29 (R): C 178.000 178.000 178.181 -0.181 RESID 29 (R): CA 58.600 58.600 58.323 0.277 RESID 29 (R): CB 30.300 30.300 30.817 -0.517 RESID 29 (R): H 7.760 7.760 7.911 -0.151 RESID 30 (A): N 123.200 123.200 119.706 3.494 RESID 30 (A): HA 4.200 4.200 4.335 -0.135 RESID 30 (A): C 182.000 182.000 178.744 3.256 RESID 30 (A): CA 54.900 54.900 53.768 1.132 RESID 30 (A): CB 18.700 18.700 19.336 -0.636 RESID 30 (A): H 7.580 7.580 8.067 -0.487 RESID 31 (G): N 102.400 102.400 106.125 -3.725 RESID 31 (G): C 174.800 174.800 174.859 -0.059 RESID 31 (G): CA 48.100 48.100 44.823 3.277 RESID 31 (G): H 7.690 7.690 7.859 -0.169 RESID 32 (R): N 121.100 121.100 119.829 1.271 RESID 32 (R): HA 4.460 4.460 3.900 0.560 RESID 32 (R): C 176.500 176.500 173.748 2.752 RESID 32 (R): CA 55.400 55.400 56.994 -1.594 RESID 32 (R): CB 32.600 32.600 29.188 3.412 RESID 32 (R): H 7.040 7.040 8.189 -1.149 RESID 33 (D): N 126.100 126.100 117.871 8.229 RESID 33 (D): HA 4.770 4.770 4.376 0.394 RESID 33 (D): C 176.800 176.800 175.895 0.905 RESID 33 (D): CA 56.000 56.000 54.436 1.564 RESID 33 (D): CB 41.000 41.000 41.578 -0.578 RESID 33 (D): H 9.110 9.110 7.978 1.132 RESID 34 (G): N 109.400 109.400 113.437 -4.037 RESID 34 (G): C 175.800 175.800 174.559 1.241 RESID 34 (G): CA 46.000 46.000 45.961 0.039 RESID 34 (G): H 9.440 9.440 8.683 0.757 RESID 35 (S): N 120.400 120.400 117.428 2.972 RESID 35 (S): HA 5.990 5.990 5.473 0.517 RESID 35 (S): C 173.400 173.400 174.029 -0.629 RESID 35 (S): CA 59.800 59.800 58.164 1.636 RESID 35 (S): CB 63.700 63.700 63.447 0.253 RESID 35 (S): H 8.050 8.050 7.742 0.308 RESID 36 (F): N 122.000 122.000 122.201 -0.201 RESID 36 (F): HA 6.040 6.040 6.118 -0.078 RESID 36 (F): C 170.900 170.900 173.323 -2.423 RESID 36 (F): CA 56.300 56.300 55.309 0.992 RESID 36 (F): CB 44.400 44.400 43.149 1.251 RESID 36 (F): H 8.730 8.730 8.959 -0.229 RESID 37 (L): N 112.500 112.500 115.123 -2.623 RESID 37 (L): HA 5.050 5.050 5.154 -0.104 RESID 37 (L): C 175.100 175.100 174.602 0.498 RESID 37 (L): CA 54.500 54.500 54.313 0.187 RESID 37 (L): CB 45.200 45.200 45.382 -0.182 RESID 37 (L): H 9.000 9.000 8.677 0.323 RESID 38 (V): N 120.200 120.200 119.842 0.358 RESID 38 (V): HA 5.480 5.480 5.386 0.094 RESID 38 (V): C 173.600 173.600 175.200 -1.600 RESID 38 (V): CA 61.200 61.200 61.357 -0.157 RESID 38 (V): CB 35.200 35.200 34.809 0.391 RESID 38 (V): H 9.830 9.830 8.875 0.955 RESID 39 (R): N 124.000 124.000 124.243 -0.243 RESID 39 (R): HA 5.520 5.520 5.809 -0.289 RESID 39 (R): C 174.700 174.700 174.877 -0.177 RESID 39 (R): CA 52.800 52.800 52.640 0.160 RESID 39 (R): CB 34.200 34.200 34.075 0.125 RESID 39 (R): H 9.240 9.240 9.204 0.036 RESID 40 (D): N 122.800 122.800 120.408 2.392 RESID 40 (D): HA 4.950 4.950 5.062 -0.112 RESID 40 (D): C 176.500 176.500 176.039 0.461 RESID 40 (D): CA 55.900 55.900 53.460 2.440 RESID 40 (D): CB 40.900 40.900 41.956 -1.056 RESID 40 (D): H 9.060 9.060 8.613 0.447 RESID 41 (S): N 113.600 113.600 123.321 -9.721 RESID 41 (S): HA 4.200 4.200 4.573 -0.373 RESID 41 (S): C 175.700 175.700 173.910 1.790 RESID 41 (S): CA 58.400 58.400 57.630 0.770 RESID 41 (S): CB 63.900 63.900 63.336 0.564 RESID 41 (S): H 7.870 7.870 8.587 -0.717 RESID 42 (E): N 127.200 127.200 128.020 -0.820 RESID 42 (E): HA 4.390 4.390 4.088 0.302 RESID 42 (E): C 176.500 176.500 176.027 0.473 RESID 42 (E): CA 57.700 57.700 57.720 -0.020 RESID 42 (E): CB 29.500 29.500 29.023 0.477 RESID 42 (E): H 9.600 9.600 8.495 1.105 RESID 43 (S): N 113.400 113.400 121.471 -8.071 RESID 43 (S): HA 4.590 4.590 4.678 -0.088 RESID 43 (S): C 174.000 174.000 173.408 0.592 RESID 43 (S): CA 59.400 59.400 58.937 0.463 RESID 43 (S): CB 65.100 65.100 64.754 0.346 RESID 43 (S): H 8.110 8.110 8.230 -0.120 RESID 44 (V): N 123.200 123.200 118.908 4.292 RESID 44 (V): HA 4.140 4.140 4.683 -0.543 RESID 44 (V): C 174.800 174.800 176.506 -1.706 RESID 44 (V): CA 61.700 61.700 60.722 0.978 RESID 44 (V): CB 33.700 33.700 34.638 -0.938 RESID 44 (V): H 7.620 7.620 7.797 -0.177 RESID 45 (A): N 130.900 130.900 129.980 0.920 RESID 45 (A): HA 4.150 4.150 3.995 0.155 RESID 45 (A): C 178.700 178.700 177.619 1.081 RESID 45 (A): CA 53.700 53.700 54.359 -0.659 RESID 45 (A): CB 18.100 18.100 18.692 -0.592 RESID 45 (A): H 8.480 8.480 8.770 -0.290 RESID 46 (G): N 111.400 111.400 106.927 4.473 RESID 46 (G): C 171.700 171.700 172.854 -1.154 RESID 46 (G): CA 45.400 45.400 44.591 0.809 RESID 46 (G): H 8.600 8.600 8.199 0.401 RESID 47 (A): N 117.600 117.600 125.494 -7.894 RESID 47 (A): HA 4.880 4.880 4.410 0.470 RESID 47 (A): C 177.200 177.200 175.339 1.861 RESID 47 (A): CA 49.800 49.800 50.929 -1.129 RESID 47 (A): CB 21.700 21.700 21.216 0.484 RESID 47 (A): H 7.340 7.340 7.780 -0.440 RESID 48 (F): N 117.100 117.100 117.493 -0.393 RESID 48 (F): HA 5.370 5.370 5.476 -0.106 RESID 48 (F): C 174.100 174.100 175.040 -0.940 RESID 48 (F): CA 56.500 56.500 56.269 0.231 RESID 48 (F): CB 43.900 43.900 43.491 0.409 RESID 48 (F): H 9.160 9.160 8.003 1.157 RESID 49 (A): N 125.600 125.600 121.054 4.546 RESID 49 (A): HA 5.190 5.190 5.253 -0.063 RESID 49 (A): C 174.900 174.900 174.991 -0.091 RESID 49 (A): CA 51.200 51.200 50.264 0.936 RESID 49 (A): CB 20.400 20.400 23.012 -2.612 RESID 49 (A): H 9.630 9.630 9.111 0.519 RESID 50 (L): N 127.100 127.100 122.675 4.425 RESID 50 (L): HA 5.070 5.070 5.533 -0.463 RESID 50 (L): C 174.500 174.500 175.699 -1.199 RESID 50 (L): CA 54.000 54.000 53.517 0.483 RESID 50 (L): CB 43.900 43.900 45.273 -1.373 RESID 50 (L): H 9.350 9.350 8.257 1.093 RESID 51 (C): N 127.300 127.300 128.077 -0.777 RESID 51 (C): HA 5.410 5.410 4.937 0.473 RESID 51 (C): C 173.000 173.000 173.387 -0.387 RESID 51 (C): CA 57.200 57.200 58.224 -1.024 RESID 51 (C): CB 30.400 30.400 27.729 2.671 RESID 51 (C): H 9.300 9.300 9.059 0.241 RESID 52 (V): N 123.100 123.100 126.342 -3.242 RESID 52 (V): HA 5.160 5.160 4.894 0.266 RESID 52 (V): C 173.800 173.800 174.393 -0.593 RESID 52 (V): CA 59.900 59.900 61.106 -1.206 RESID 52 (V): CB 36.300 36.300 33.711 2.589 RESID 52 (V): H 9.460 9.460 9.200 0.260 RESID 53 (L): N 130.700 130.700 129.456 1.244 RESID 53 (L): HA 4.980 4.980 5.309 -0.329 RESID 53 (L): C 175.200 175.200 174.211 0.989 RESID 53 (L): CA 54.000 54.000 52.736 1.264 RESID 53 (L): CB 45.300 45.300 45.938 -0.638 RESID 53 (L): H 9.320 9.320 8.788 0.532 RESID 54 (Y): N 125.700 125.700 123.633 2.067 RESID 54 (Y): HA 4.910 4.910 4.570 0.340 RESID 54 (Y): C 175.400 175.400 173.667 1.733 RESID 54 (Y): CA 58.700 58.700 58.079 0.621 RESID 54 (Y): CB 41.700 41.700 41.732 -0.032 RESID 54 (Y): H 9.260 9.260 8.169 1.091 RESID 55 (Q): N 129.900 129.900 126.751 3.149 RESID 55 (Q): HA 3.700 3.700 3.724 -0.024 RESID 55 (Q): C 175.900 175.900 175.434 0.466 RESID 55 (Q): CA 56.700 56.700 56.524 0.176 RESID 55 (Q): CB 25.600 25.600 26.431 -0.831 RESID 55 (Q): H 9.750 9.750 8.429 1.321 RESID 56 (K): N 107.600 107.600 117.684 -10.084 RESID 56 (K): HA 3.440 3.440 3.909 -0.469 RESID 56 (K): C 174.800 174.800 174.719 0.081 RESID 56 (K): CA 58.400 58.400 57.597 0.803 RESID 56 (K): CB 29.800 29.800 31.526 -1.726 RESID 56 (K): H 8.920 8.920 8.686 0.234 RESID 57 (H): N 118.200 118.200 113.555 4.645 RESID 57 (H): HA 4.900 4.900 4.865 0.035 RESID 57 (H): C 173.400 173.400 173.414 -0.014 RESID 57 (H): CA 54.300 54.300 54.183 0.117 RESID 57 (H): CB 31.900 31.900 30.584 1.316 RESID 57 (H): H 7.980 7.980 7.571 0.409 RESID 58 (V): N 124.500 124.500 126.371 -1.871 RESID 58 (V): HA 4.340 4.340 4.548 -0.208 RESID 58 (V): C 175.700 175.700 175.832 -0.132 RESID 58 (V): CA 63.100 63.100 61.784 1.316 RESID 58 (V): CB 32.000 32.000 32.885 -0.885 RESID 58 (V): H 8.800 8.800 8.625 0.175 RESID 59 (H): N 132.200 132.200 128.231 3.969 RESID 59 (H): HA 4.520 4.520 4.833 -0.313 RESID 59 (H): C 174.100 174.100 173.660 0.440 RESID 59 (H): CA 55.700 55.700 54.275 1.425 RESID 59 (H): CB 32.200 32.200 33.117 -0.917 RESID 59 (H): H 9.830 9.830 9.202 0.628 RESID 60 (T): N 119.300 119.300 121.335 -2.035 RESID 60 (T): HA 5.280 5.280 5.228 0.052 RESID 60 (T): C 173.700 173.700 173.415 0.285 RESID 60 (T): CA 62.100 62.100 61.362 0.738 RESID 60 (T): CB 70.300 70.300 70.813 -0.513 RESID 60 (T): H 8.420 8.420 8.288 0.132 RESID 61 (Y): N 127.000 127.000 123.454 3.546 RESID 61 (Y): HA 4.800 4.800 4.644 0.156 RESID 61 (Y): C 175.000 175.000 174.904 0.096 RESID 61 (Y): CA 56.500 56.500 56.879 -0.379 RESID 61 (Y): CB 40.900 40.900 39.967 0.933 RESID 61 (Y): H 9.810 9.810 8.493 1.317 RESID 62 (R): N 124.200 124.200 126.658 -2.458 RESID 62 (R): HA 4.710 4.710 4.626 0.084 RESID 62 (R): C 175.000 175.000 175.538 -0.538 RESID 62 (R): CA 56.900 56.900 55.702 1.198 RESID 62 (R): CB 31.500 31.500 30.145 1.355 RESID 62 (R): H 9.240 9.240 8.695 0.545 RESID 63 (I): N 124.100 124.100 126.768 -2.668 RESID 63 (I): HA 4.760 4.760 4.141 0.619 RESID 63 (I): C 174.900 174.900 175.035 -0.135 RESID 63 (I): CA 60.500 60.500 62.220 -1.720 RESID 63 (I): CB 39.600 39.600 37.669 1.931 RESID 63 (I): H 8.810 8.810 8.175 0.635 RESID 64 (L): N 126.200 126.200 130.555 -4.355 RESID 64 (L): HA 5.200 5.200 4.964 0.236 RESID 64 (L): CA 51.600 51.600 51.321 0.279 RESID 64 (L): CB 44.200 44.200 44.236 -0.036 RESID 64 (L): H 8.660 8.660 8.374 0.286 RESID 65 (P): HA 5.230 5.230 4.649 0.581 RESID 65 (P): C 177.000 177.000 177.699 -0.699 RESID 65 (P): CA 62.500 62.500 64.681 -2.181 RESID 65 (P): CB 32.300 32.300 32.413 -0.113 RESID 66 (D): N 124.500 124.500 116.452 8.048 RESID 66 (D): HA 4.900 4.900 4.316 0.584 RESID 66 (D): C 177.200 177.200 177.723 -0.523 RESID 66 (D): CA 52.600 52.600 55.736 -3.136 RESID 66 (D): CB 43.000 43.000 39.481 3.519 RESID 66 (D): H 8.650 8.650 8.198 0.452 RESID 67 (G): N 108.300 108.300 109.558 -1.258 RESID 67 (G): C 174.700 174.700 174.488 0.212 RESID 67 (G): CA 45.900 45.900 45.658 0.242 RESID 67 (G): H 8.420 8.420 8.238 0.182 RESID 68 (E): N 120.300 120.300 116.344 3.956 RESID 68 (E): HA 4.340 4.340 4.019 0.321 RESID 68 (E): C 176.100 176.100 175.468 0.632 RESID 68 (E): CA 56.800 56.800 56.781 0.019 RESID 68 (E): CB 30.300 30.300 27.867 2.433 RESID 68 (E): H 8.580 8.580 8.312 0.268 RESID 69 (D): N 115.000 115.000 118.908 -3.908 RESID 69 (D): HA 4.520 4.520 4.510 0.010 RESID 69 (D): C 175.500 175.500 174.937 0.563 RESID 69 (D): CA 55.900 55.900 54.658 1.242 RESID 69 (D): CB 40.600 40.600 41.583 -0.983 RESID 69 (D): H 8.360 8.360 8.590 -0.230 RESID 70 (F): N 117.200 117.200 117.823 -0.623 RESID 70 (F): HA 4.990 4.990 5.118 -0.128 RESID 70 (F): C 175.700 175.700 175.099 0.601 RESID 70 (F): CA 57.600 57.600 56.006 1.594 RESID 70 (F): CB 41.700 41.700 41.362 0.338 RESID 70 (F): H 8.120 8.120 7.733 0.387 RESID 71 (L): N 120.900 120.900 121.155 -0.255 RESID 71 (L): HA 4.950 4.950 5.073 -0.123 RESID 71 (L): C 175.900 175.900 175.541 0.359 RESID 71 (L): CA 53.900 53.900 53.617 0.283 RESID 71 (L): CB 45.700 45.700 42.085 3.615 RESID 71 (L): H 9.330 9.330 8.946 0.384 RESID 72 (A): N 121.500 121.500 127.216 -5.716 RESID 72 (A): HA 5.210 5.210 4.928 0.282 RESID 72 (A): C 176.900 176.900 176.465 0.435 RESID 72 (A): CA 51.500 51.500 50.400 1.100 RESID 72 (A): CB 23.000 23.000 20.979 2.021 RESID 72 (A): H 8.670 8.670 8.094 0.576 RESID 73 (V): N 122.700 122.700 124.018 -1.318 RESID 73 (V): HA 4.580 4.580 4.167 0.413 RESID 73 (V): C 175.100 175.100 175.805 -0.705 RESID 73 (V): CA 61.800 61.800 62.260 -0.460 RESID 73 (V): CB 33.800 33.800 32.101 1.699 RESID 73 (V): H 9.310 9.310 8.378 0.932 RESID 74 (Q): N 128.600 128.600 128.692 -0.092 RESID 74 (Q): HA 4.710 4.710 4.419 0.291 RESID 74 (Q): C 175.900 175.900 176.286 -0.386 RESID 74 (Q): CA 55.100 55.100 55.567 -0.467 RESID 74 (Q): CB 29.700 29.700 27.174 2.526 RESID 74 (Q): H 9.090 9.090 9.012 0.078 RESID 75 (T): N 117.700 117.700 119.334 -1.634 RESID 75 (T): HA 4.490 4.490 4.339 0.151 RESID 75 (T): C 174.700 174.700 174.725 -0.025 RESID 75 (T): CA 62.200 62.200 64.524 -2.324 RESID 75 (T): CB 69.800 69.800 69.436 0.365 RESID 75 (T): H 8.510 8.510 8.194 0.316 RESID 76 (S): N 115.300 115.300 112.793 2.507 RESID 76 (S): HA 4.540 4.540 4.540 0.000 RESID 76 (S): C 174.200 174.200 172.805 1.395 RESID 76 (S): CA 58.600 58.600 58.015 0.585 RESID 76 (S): CB 64.200 64.200 64.319 -0.119 RESID 76 (S): H 8.250 8.250 8.017 0.234 RESID 77 (Q): N 120.500 120.500 126.627 -6.127 RESID 77 (Q): HA 4.220 4.220 4.341 -0.121 RESID 77 (Q): C 176.900 176.900 175.845 1.055 RESID 77 (Q): CA 57.300 57.300 56.788 0.512 RESID 77 (Q): CB 28.900 28.900 27.144 1.756 RESID 77 (Q): H 8.510 8.510 8.790 -0.280 RESID 78 (G): N 110.300 110.300 112.637 -2.337 RESID 78 (G): C 173.800 173.800 173.133 0.667 RESID 78 (G): CA 45.500 45.500 45.153 0.347 RESID 78 (G): H 8.610 8.610 8.346 0.264 RESID 79 (V): N 119.500 119.500 118.920 0.580 RESID 79 (V): HA 4.550 4.550 4.659 -0.109 RESID 79 (V): CA 59.500 59.500 58.201 1.299 RESID 79 (V): CB 32.800 32.800 32.679 0.121 RESID 79 (V): H 7.400 7.400 7.674 -0.274 RESID 80 (P): HA 4.420 4.420 4.339 0.081 RESID 80 (P): C 176.900 176.900 175.796 1.104 RESID 80 (P): CA 63.300 63.300 63.525 -0.225 RESID 80 (P): CB 32.300 32.300 31.854 0.446 RESID 81 (V): N 121.600 121.600 123.330 -1.730 RESID 81 (V): HA 4.040 4.040 4.132 -0.092 RESID 81 (V): C 175.800 175.800 176.196 -0.396 RESID 81 (V): CA 63.000 63.000 61.627 1.373 RESID 81 (V): CB 32.800 32.800 33.189 -0.389 RESID 81 (V): H 8.390 8.390 8.127 0.263 RESID 82 (R): N 125.400 125.400 127.192 -1.792 RESID 82 (R): HA 4.450 4.450 4.603 -0.152 RESID 82 (R): C 173.900 173.900 174.419 -0.519 RESID 82 (R): CA 55.000 55.000 54.370 0.631 RESID 82 (R): CB 32.300 32.300 32.100 0.200 RESID 82 (R): H 8.170 8.170 8.462 -0.292 RESID 83 (R): N 121.200 121.200 121.317 -0.117 RESID 83 (R): HA 5.330 5.330 4.295 1.035 RESID 83 (R): C 175.600 175.600 174.568 1.032 RESID 83 (R): CA 54.500 54.500 55.320 -0.820 RESID 83 (R): CB 33.500 33.500 31.368 2.132 RESID 83 (R): H 8.060 8.060 8.200 -0.140 RESID 84 (F): N 118.600 118.600 120.014 -1.414 RESID 84 (F): HA 4.950 4.950 4.943 0.007 RESID 84 (F): C 175.200 175.200 175.145 0.055 RESID 84 (F): CA 57.100 57.100 56.753 0.347 RESID 84 (F): CB 44.500 44.500 43.532 0.968 RESID 84 (F): H 9.320 9.320 8.246 1.074 RESID 85 (Q): N 120.800 120.800 118.200 2.600 RESID 85 (Q): HA 4.050 4.050 4.497 -0.447 RESID 85 (Q): C 176.000 176.000 175.350 0.650 RESID 85 (Q): CA 58.400 58.400 56.166 2.233 RESID 85 (Q): CB 30.300 30.300 30.076 0.224 RESID 85 (Q): H 9.660 9.660 8.858 0.802 RESID 86 (T): N 103.000 103.000 114.557 -11.557 RESID 86 (T): HA 4.810 4.810 4.531 0.279 RESID 86 (T): C 174.500 174.500 173.928 0.572 RESID 86 (T): CA 58.700 58.700 60.344 -1.644 RESID 86 (T): CB 73.400 73.400 71.253 2.147 RESID 86 (T): H 7.260 7.260 7.478 -0.218 RESID 87 (L): N 122.200 122.200 124.489 -2.289 RESID 87 (L): HA 3.830 3.830 3.832 -0.002 RESID 87 (L): C 178.600 178.600 178.428 0.172 RESID 87 (L): CA 57.100 57.100 57.125 -0.025 RESID 87 (L): CB 42.400 42.400 41.325 1.075 RESID 87 (L): H 9.150 9.150 8.634 0.516 RESID 88 (G): N 105.200 105.200 106.469 -1.269 RESID 88 (G): C 176.900 176.900 176.206 0.694 RESID 88 (G): CA 47.400 47.400 47.046 0.354 RESID 88 (G): H 8.870 8.870 8.558 0.312 RESID 89 (E): N 122.000 122.000 121.932 0.068 RESID 89 (E): HA 3.930 3.930 3.974 -0.044 RESID 89 (E): C 177.600 177.600 178.215 -0.615 RESID 89 (E): CA 58.900 58.900 58.731 0.169 RESID 89 (E): CB 31.000 31.000 28.913 2.087 RESID 89 (E): H 7.670 7.670 7.282 0.388 RESID 90 (L): N 122.300 122.300 120.360 1.940 RESID 90 (L): HA 2.430 2.430 2.332 0.098 RESID 90 (L): C 177.200 177.200 178.372 -1.172 RESID 90 (L): CA 58.700 58.700 57.006 1.694 RESID 90 (L): CB 42.100 42.100 41.441 0.659 RESID 90 (L): H 6.880 6.880 6.869 0.011 RESID 91 (I): N 118.800 118.800 116.251 2.549 RESID 91 (I): HA 3.110 3.110 3.437 -0.327 RESID 91 (I): C 177.700 177.700 178.418 -0.718 RESID 91 (I): CA 61.400 61.400 62.731 -1.331 RESID 91 (I): CB 35.400 35.400 35.613 -0.213 RESID 91 (I): H 7.880 7.880 7.571 0.309 RESID 92 (G): N 103.900 103.900 109.179 -5.279 RESID 92 (G): C 176.400 176.400 175.717 0.683 RESID 92 (G): CA 46.800 46.800 47.054 -0.254 RESID 92 (G): H 7.570 7.570 7.761 -0.191 RESID 93 (L): N 123.200 123.200 121.009 2.191 RESID 93 (L): HA 4.080 4.080 4.175 -0.095 RESID 93 (L): C 179.100 179.100 179.571 -0.471 RESID 93 (L): CA 57.400 57.400 57.191 0.209 RESID 93 (L): CB 40.800 40.800 42.337 -1.537 RESID 93 (L): H 7.360 7.360 7.441 -0.081 RESID 94 (Y): N 114.000 114.000 117.474 -3.474 RESID 94 (Y): HA 4.230 4.230 4.234 -0.004 RESID 94 (Y): C 175.600 175.600 177.611 -2.011 RESID 94 (Y): CA 60.200 60.200 58.991 1.209 RESID 94 (Y): CB 36.600 36.600 37.294 -0.694 RESID 94 (Y): H 7.380 7.380 8.198 -0.818 RESID 95 (A): N 123.100 123.100 119.400 3.700 RESID 95 (A): HA 4.360 4.360 3.978 0.382 RESID 95 (A): C 177.300 177.300 177.347 -0.047 RESID 95 (A): CA 53.900 53.900 53.608 0.292 RESID 95 (A): CB 19.000 19.000 18.735 0.265 RESID 95 (A): H 7.330 7.330 7.464 -0.134 RESID 96 (Q): N 116.500 116.500 117.569 -1.069 RESID 96 (Q): HA 4.540 4.540 4.706 -0.166 RESID 96 (Q): CA 53.000 53.000 53.076 -0.076 RESID 96 (Q): CB 28.600 28.600 28.782 -0.182 RESID 96 (Q): H 7.620 7.620 7.281 0.339 RESID 97 (P): HA 4.240 4.240 4.213 0.027 RESID 97 (P): C 176.800 176.800 177.711 -0.911 RESID 97 (P): CA 62.800 62.800 62.947 -0.147 RESID 97 (P): CB 32.800 32.800 32.222 0.578 RESID 98 (N): N 114.900 114.900 117.004 -2.104 RESID 98 (N): HA 4.480 4.480 4.337 0.143 RESID 98 (N): C 175.100 175.100 174.674 0.426 RESID 98 (N): CA 54.300 54.300 53.931 0.369 RESID 98 (N): CB 36.900 36.900 36.918 -0.018 RESID 98 (N): H 8.960 8.960 8.506 0.454 RESID 99 (Q): N 115.400 115.400 124.070 -8.670 RESID 99 (Q): HA 4.500 4.500 4.318 0.182 RESID 99 (Q): C 176.100 176.100 176.499 -0.399 RESID 99 (Q): CA 54.300 54.300 56.364 -2.064 RESID 99 (Q): CB 29.600 29.600 28.962 0.638 RESID 99 (Q): H 8.610 8.610 8.295 0.315 RESID 100 (G): N 107.400 107.400 112.574 -5.174 RESID 100 (G): C 174.600 174.600 173.645 0.955 RESID 100 (G): CA 45.400 45.400 44.820 0.580 RESID 100 (G): H 8.460 8.460 8.676 -0.216 RESID 101 (L): N 118.400 118.400 122.904 -4.504 RESID 101 (L): HA 4.380 4.380 4.790 -0.410 RESID 101 (L): C 178.000 178.000 177.938 0.062 RESID 101 (L): CA 52.900 52.900 54.114 -1.214 RESID 101 (L): CB 42.400 42.400 42.738 -0.338 RESID 101 (L): H 8.020 8.020 7.466 0.554 RESID 102 (V): N 114.700 114.700 114.961 -0.261 RESID 102 (V): HA 3.590 3.590 4.202 -0.612 RESID 102 (V): C 173.600 173.600 175.621 -2.021 RESID 102 (V): CA 63.600 63.600 63.310 0.290 RESID 102 (V): CB 31.100 31.100 32.784 -1.684 RESID 102 (V): H 7.260 7.260 8.734 -1.474 RESID 103 (C): N 112.400 112.400 117.029 -4.629 RESID 103 (C): HA 4.240 4.240 4.428 -0.188 RESID 103 (C): C 170.600 170.600 173.095 -2.495 RESID 103 (C): CA 56.100 56.100 57.593 -1.493 RESID 103 (C): CB 29.600 29.600 30.645 -1.045 RESID 103 (C): H 6.920 6.920 7.627 -0.707 RESID 104 (A): N 119.600 119.600 123.249 -3.649 RESID 104 (A): HA 4.210 4.210 4.380 -0.170 RESID 104 (A): C 176.300 176.300 177.130 -0.830 RESID 104 (A): CA 51.600 51.600 51.339 0.261 RESID 104 (A): CB 19.400 19.400 20.192 -0.792 RESID 104 (A): H 7.840 7.840 8.098 -0.258 RESID 105 (L): N 117.100 117.100 120.279 -3.179 RESID 105 (L): HA 3.780 3.780 3.797 -0.017 RESID 105 (L): C 175.400 175.400 176.464 -1.064 RESID 105 (L): CA 53.600 53.600 55.085 -1.485 RESID 105 (L): CB 37.400 37.400 39.561 -2.161 RESID 105 (L): H 7.610 7.610 8.552 -0.942 RESID 106 (L): N 124.700 124.700 127.840 -3.140 RESID 106 (L): HA 4.600 4.600 4.515 0.085 RESID 106 (L): C 177.600 177.600 177.136 0.464 RESID 106 (L): CA 56.300 56.300 56.670 -0.370 RESID 106 (L): CB 46.000 46.000 43.084 2.916 RESID 106 (L): H 8.160 8.160 8.726 -0.566 RESID 107 (L): N 121.400 121.400 120.165 1.235 RESID 107 (L): HA 5.110 5.110 5.009 0.101 RESID 107 (L): CA 51.700 51.700 51.459 0.242 RESID 107 (L): CB 44.600 44.600 44.819 -0.219 RESID 107 (L): H 7.930 7.930 8.223 -0.293 RESID 108 (P): HA 3.430 3.430 4.261 -0.831 RESID 108 (P): C 176.500 176.500 176.363 0.137 RESID 108 (P): CA 62.400 62.400 61.839 0.561 RESID 108 (P): CB 32.800 32.800 31.703 1.097 N HA C CA CB H RESID 11 (M): -5.820 -0.479 2.123 -2.061 0.224 -0.884 RESID 12 (S): -1.720 -0.478 1.022 4.328 -1.713 0.591 RESID 13 (W): -5.274 0.533 0.510 -2.891 0.417 -1.259 RESID 14 (Y): -0.377 0.996 0.107 -2.270 -0.391 0.205 RESID 15 (H): -0.348 -0.062 -0.433 -1.516 -3.144 0.087 RESID 16 (R): -0.830 -0.140 0.098 0.873 -0.512 -0.512 RESID 17 (D): -4.123 0.081 -2.485 -0.337 -0.406 0.354 RESID 18 (L): -0.115 0.214 -0.806 -0.968 2.539 -0.503 RESID 19 (S): 12.255 0.093 -1.237 0.133 1.633 1.089 RESID 20 (R): -4.305 -0.352 0.403 1.182 -0.209 0.095 RESID 21 (A): -1.202 -0.021 1.527 0.042 0.192 0.331 RESID 22 (A): 0.982 -0.002 1.414 0.537 0.757 -0.232 RESID 23 (A): -1.620 -0.035 -0.665 -0.002 0.770 0.472 RESID 24 (E): -1.887 -0.129 -0.239 0.851 -0.919 0.003 RESID 25 (E): 0.298 -0.040 -0.528 0.404 -0.297 0.066 RESID 26 (L): -1.299 -0.110 1.524 0.392 0.643 -0.023 RESID 27 (L): -1.092 0.077 -1.193 -0.489 0.706 -0.313 RESID 28 (A): -0.259 -0.057 1.773 0.225 -0.309 0.226 RESID 29 (R): -1.602 -0.200 -0.181 0.277 -0.517 -0.151 RESID 30 (A): 3.494 -0.135 3.256 1.132 -0.636 -0.487 RESID 31 (G): -3.725 ----- -0.059 3.277 ----- -0.169 RESID 32 (R): 1.271 0.560 2.752 -1.594 3.412 -1.149 RESID 33 (D): 8.229 0.394 0.905 1.564 -0.578 1.132 RESID 34 (G): -4.037 ----- 1.241 0.039 ----- 0.757 RESID 35 (S): 2.972 0.517 -0.629 1.636 0.253 0.308 RESID 36 (F): -0.201 -0.078 -2.423 0.992 1.251 -0.229 RESID 37 (L): -2.623 -0.104 0.498 0.187 -0.182 0.323 RESID 38 (V): 0.358 0.094 -1.600 -0.157 0.391 0.955 RESID 39 (R): -0.243 -0.289 -0.177 0.160 0.125 0.036 RESID 40 (D): 2.392 -0.112 0.461 2.440 -1.056 0.447 RESID 41 (S): -9.721 -0.373 1.790 0.770 0.564 -0.717 RESID 42 (E): -0.820 0.302 0.473 -0.020 0.477 1.105 RESID 43 (S): -8.071 -0.088 0.592 0.463 0.346 -0.120 RESID 44 (V): 4.292 -0.543 -1.706 0.978 -0.938 -0.177 RESID 45 (A): 0.920 0.155 1.081 -0.659 -0.592 -0.290 RESID 46 (G): 4.473 ----- -1.154 0.809 ----- 0.401 RESID 47 (A): -7.894 0.470 1.861 -1.129 0.484 -0.440 RESID 48 (F): -0.393 -0.106 -0.940 0.231 0.409 1.157 RESID 49 (A): 4.546 -0.063 -0.091 0.936 -2.612 0.519 RESID 50 (L): 4.425 -0.463 -1.199 0.483 -1.373 1.093 RESID 51 (C): -0.777 0.473 -0.387 -1.024 2.671 0.241 RESID 52 (V): -3.242 0.266 -0.593 -1.206 2.589 0.260 RESID 53 (L): 1.244 -0.329 0.989 1.264 -0.638 0.532 RESID 54 (Y): 2.067 0.340 1.733 0.621 -0.032 1.091 RESID 55 (Q): 3.149 -0.024 0.466 0.176 -0.831 1.321 RESID 56 (K): -10.084 -0.469 0.081 0.803 -1.726 0.234 RESID 57 (H): 4.645 0.035 -0.014 0.117 1.316 0.409 RESID 58 (V): -1.871 -0.208 -0.132 1.316 -0.885 0.175 RESID 59 (H): 3.969 -0.313 0.440 1.425 -0.917 0.628 RESID 60 (T): -2.035 0.052 0.285 0.738 -0.513 0.132 RESID 61 (Y): 3.546 0.156 0.096 -0.379 0.933 1.317 RESID 62 (R): -2.458 0.084 -0.538 1.198 1.355 0.545 RESID 63 (I): -2.668 0.619 -0.135 -1.720 1.931 0.635 RESID 64 (L): -4.355 0.236 ----- 0.279 -0.036 0.286 RESID 65 (P): ----- 0.581 -0.699 -2.181 -0.113 ----- RESID 66 (D): 8.048 0.584 -0.523 -3.136 3.519 0.452 RESID 67 (G): -1.258 ----- 0.212 0.242 ----- 0.182 RESID 68 (E): 3.956 0.321 0.632 0.019 2.433 0.268 RESID 69 (D): -3.908 0.010 0.563 1.242 -0.983 -0.230 RESID 70 (F): -0.623 -0.128 0.601 1.594 0.338 0.387 RESID 71 (L): -0.255 -0.123 0.359 0.283 3.615 0.384 RESID 72 (A): -5.716 0.282 0.435 1.100 2.021 0.576 RESID 73 (V): -1.318 0.413 -0.705 -0.460 1.699 0.932 RESID 74 (Q): -0.092 0.291 -0.386 -0.467 2.526 0.078 RESID 75 (T): -1.634 0.151 -0.025 -2.324 0.365 0.316 RESID 76 (S): 2.507 0.000 1.395 0.585 -0.119 0.234 RESID 77 (Q): -6.127 -0.121 1.055 0.512 1.756 -0.280 RESID 78 (G): -2.337 ----- 0.667 0.347 ----- 0.264 RESID 79 (V): 0.580 -0.109 ----- 1.299 0.121 -0.274 RESID 80 (P): ----- 0.081 1.104 -0.225 0.446 ----- RESID 81 (V): -1.730 -0.092 -0.396 1.373 -0.389 0.263 RESID 82 (R): -1.792 -0.152 -0.519 0.631 0.200 -0.292 RESID 83 (R): -0.117 1.035 1.032 -0.820 2.132 -0.140 RESID 84 (F): -1.414 0.007 0.055 0.347 0.968 1.074 RESID 85 (Q): 2.600 -0.447 0.650 2.233 0.224 0.802 RESID 86 (T): -11.557 0.279 0.572 -1.644 2.147 -0.218 RESID 87 (L): -2.289 -0.002 0.172 -0.025 1.075 0.516 RESID 88 (G): -1.269 ----- 0.694 0.354 ----- 0.312 RESID 89 (E): 0.068 -0.044 -0.615 0.169 2.087 0.388 RESID 90 (L): 1.940 0.098 -1.172 1.694 0.659 0.011 RESID 91 (I): 2.549 -0.327 -0.718 -1.331 -0.213 0.309 RESID 92 (G): -5.279 ----- 0.683 -0.254 ----- -0.191 RESID 93 (L): 2.191 -0.095 -0.471 0.209 -1.537 -0.081 RESID 94 (Y): -3.474 -0.004 -2.011 1.209 -0.694 -0.818 RESID 95 (A): 3.700 0.382 -0.047 0.292 0.265 -0.134 RESID 96 (Q): -1.069 -0.166 ----- -0.076 -0.182 0.339 RESID 97 (P): ----- 0.027 -0.911 -0.147 0.578 ----- RESID 98 (N): -2.104 0.143 0.426 0.369 -0.018 0.454 RESID 99 (Q): -8.670 0.182 -0.399 -2.064 0.638 0.315 RESID 100 (G): -5.174 ----- 0.955 0.580 ----- -0.216 RESID 101 (L): -4.504 -0.410 0.062 -1.214 -0.338 0.554 RESID 102 (V): -0.261 -0.612 -2.021 0.290 -1.684 -1.474 RESID 103 (C): -4.629 -0.188 -2.495 -1.493 -1.045 -0.707 RESID 104 (A): -3.649 -0.170 -0.830 0.261 -0.792 -0.258 RESID 105 (L): -3.179 -0.017 -1.064 -1.485 -2.161 -0.942 RESID 106 (L): -3.140 0.085 0.464 -0.370 2.916 -0.566 RESID 107 (L): 1.235 0.101 ----- 0.242 -0.219 -0.293 RESID 108 (P): ----- -0.831 0.137 0.561 1.097 ----- DATA CS_STAT_INFO N RMS: 4.011 ppm Count: 94 Average Difference: 0.923 +/- 3.924 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 90 Average Difference: -0.022 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 95 Average Difference: -0.074 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 99 Average Difference: -0.134 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 91 Average Difference: -0.297 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 94 Average Difference: -0.151 +/- 0.566 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.593 0.407 RESID 10 (H): CA 55.900 55.900 56.248 -0.348 RESID 10 (H): CB 29.900 29.900 30.656 -0.756 RESID 11 (M): N 120.400 120.400 124.480 -4.080 RESID 11 (M): HA 4.000 4.000 4.542 -0.542 RESID 11 (M): C 177.500 177.500 175.540 1.960 RESID 11 (M): CA 54.100 54.100 55.304 -1.204 RESID 11 (M): CB 31.500 31.500 33.337 -1.837 RESID 11 (M): H 7.800 7.800 8.481 -0.681 RESID 12 (S): N 118.600 118.600 116.202 2.398 RESID 12 (S): HA 3.860 3.860 4.128 -0.268 RESID 12 (S): C 173.900 173.900 174.362 -0.462 RESID 12 (S): CA 61.200 61.200 57.458 3.743 RESID 12 (S): CB 62.500 62.500 63.588 -1.088 RESID 12 (S): H 8.520 8.520 7.636 0.884 RESID 13 (W): N 113.400 113.400 115.876 -2.476 RESID 13 (W): HA 4.890 4.890 4.552 0.338 RESID 13 (W): C 176.000 176.000 173.826 2.174 RESID 13 (W): CA 53.800 53.800 55.617 -1.817 RESID 13 (W): CB 30.100 30.100 28.439 1.661 RESID 13 (W): H 6.180 6.180 7.608 -1.428 RESID 14 (Y): N 123.200 123.200 121.363 1.837 RESID 14 (Y): HA 5.570 5.570 4.597 0.973 RESID 14 (Y): C 174.700 174.700 172.807 1.893 RESID 14 (Y): CA 56.000 56.000 56.925 -0.925 RESID 14 (Y): CB 37.900 37.900 40.200 -2.300 RESID 14 (Y): H 7.430 7.430 6.895 0.535 RESID 15 (H): N 126.900 126.900 122.023 4.877 RESID 15 (H): HA 4.550 4.550 4.427 0.123 RESID 15 (H): C 173.300 173.300 173.749 -0.449 RESID 15 (H): CA 53.100 53.100 54.736 -1.637 RESID 15 (H): CB 30.400 30.400 33.399 -2.999 RESID 15 (H): H 8.680 8.680 8.156 0.524 RESID 16 (R): N 122.500 122.500 119.389 3.111 RESID 16 (R): HA 3.950 3.950 4.465 -0.515 RESID 16 (R): C 176.100 176.100 174.944 1.156 RESID 16 (R): CA 57.300 57.300 55.460 1.840 RESID 16 (R): CB 30.100 30.100 32.099 -1.999 RESID 16 (R): H 7.740 7.740 8.464 -0.724 RESID 17 (D): N 119.100 119.100 115.864 3.236 RESID 17 (D): HA 4.520 4.520 4.315 0.205 RESID 17 (D): C 174.900 174.900 174.508 0.392 RESID 17 (D): CA 54.800 54.800 55.472 -0.672 RESID 17 (D): CB 39.900 39.900 40.569 -0.669 RESID 17 (D): H 8.900 8.900 8.652 0.248 RESID 18 (L): N 121.000 121.000 121.942 -0.942 RESID 18 (L): HA 4.510 4.510 4.664 -0.154 RESID 18 (L): C 176.300 176.300 175.437 0.863 RESID 18 (L): CA 54.500 54.500 54.070 0.430 RESID 18 (L): CB 44.800 44.800 43.241 1.559 RESID 18 (L): H 7.280 7.280 7.716 -0.436 RESID 19 (S): N 123.400 123.400 121.615 1.785 RESID 19 (S): HA 4.440 4.440 4.725 -0.285 RESID 19 (S): C 173.900 173.900 174.974 -1.074 RESID 19 (S): CA 57.700 57.700 58.264 -0.564 RESID 19 (S): CB 65.200 65.200 64.499 0.701 RESID 19 (S): H 8.650 8.650 8.808 -0.158 RESID 20 (R): N 121.700 121.700 122.696 -0.996 RESID 20 (R): HA 3.710 3.710 3.996 -0.286 RESID 20 (R): C 178.200 178.200 178.114 0.086 RESID 20 (R): CA 60.600 60.600 59.462 1.138 RESID 20 (R): CB 30.100 30.100 30.042 0.058 RESID 20 (R): H 8.970 8.970 8.664 0.306 RESID 21 (A): N 119.900 119.900 121.251 -1.351 RESID 21 (A): HA 4.040 4.040 3.928 0.112 RESID 21 (A): C 180.600 180.600 178.905 1.695 RESID 21 (A): CA 55.200 55.200 55.237 -0.037 RESID 21 (A): CB 18.300 18.300 17.894 0.406 RESID 21 (A): H 8.670 8.670 8.654 0.016 RESID 22 (A): N 121.000 121.000 120.278 0.722 RESID 22 (A): HA 4.130 4.130 3.977 0.153 RESID 22 (A): C 180.900 180.900 179.112 1.788 RESID 22 (A): CA 54.700 54.700 54.378 0.322 RESID 22 (A): CB 19.000 19.000 18.130 0.870 RESID 22 (A): H 7.890 7.890 8.056 -0.166 RESID 23 (A): N 121.700 121.700 121.649 0.051 RESID 23 (A): HA 3.880 3.880 4.039 -0.159 RESID 23 (A): C 178.700 178.700 179.794 -1.094 RESID 23 (A): CA 55.100 55.100 55.176 -0.076 RESID 23 (A): CB 19.200 19.200 18.523 0.677 RESID 23 (A): H 8.570 8.570 8.038 0.532 RESID 24 (E): N 116.500 116.500 118.207 -1.707 RESID 24 (E): HA 3.760 3.760 4.091 -0.331 RESID 24 (E): C 178.900 178.900 179.048 -0.148 RESID 24 (E): CA 60.500 60.500 58.844 1.656 RESID 24 (E): CB 28.500 28.500 28.765 -0.265 RESID 24 (E): H 8.200 8.200 7.990 0.210 RESID 25 (E): N 120.000 120.000 121.155 -1.155 RESID 25 (E): HA 4.060 4.060 4.049 0.011 RESID 25 (E): C 178.400 178.400 178.907 -0.507 RESID 25 (E): CA 59.400 59.400 59.132 0.268 RESID 25 (E): CB 29.500 29.500 29.639 -0.139 RESID 25 (E): H 7.690 7.690 7.708 -0.018 RESID 26 (L): N 120.200 120.200 119.284 0.916 RESID 26 (L): HA 3.910 3.910 4.067 -0.157 RESID 26 (L): C 180.200 180.200 179.590 0.610 RESID 26 (L): CA 58.200 58.200 57.456 0.744 RESID 26 (L): CB 42.400 42.400 40.961 1.439 RESID 26 (L): H 7.840 7.840 8.060 -0.221 RESID 27 (L): N 117.800 117.800 118.785 -0.985 RESID 27 (L): HA 3.980 3.980 3.990 -0.010 RESID 27 (L): C 177.800 177.800 178.363 -0.563 RESID 27 (L): CA 57.600 57.600 58.194 -0.594 RESID 27 (L): CB 41.900 41.900 41.262 0.638 RESID 27 (L): H 7.960 7.960 7.779 0.181 RESID 28 (A): N 120.600 120.600 120.144 0.456 RESID 28 (A): HA 3.900 3.900 4.490 -0.590 RESID 28 (A): C 180.900 180.900 179.698 1.202 RESID 28 (A): CA 55.200 55.200 54.074 1.126 RESID 28 (A): CB 17.900 17.900 18.559 -0.659 RESID 28 (A): H 8.160 8.160 7.479 0.681 RESID 29 (R): N 116.200 116.200 118.340 -2.140 RESID 29 (R): HA 3.960 3.960 4.144 -0.184 RESID 29 (R): C 178.000 178.000 178.233 -0.233 RESID 29 (R): CA 58.600 58.600 57.920 0.679 RESID 29 (R): CB 30.300 30.300 29.761 0.539 RESID 29 (R): H 7.760 7.760 8.555 -0.795 RESID 30 (A): N 123.200 123.200 120.682 2.518 RESID 30 (A): HA 4.200 4.200 4.437 -0.237 RESID 30 (A): C 182.000 182.000 177.648 4.352 RESID 30 (A): CA 54.900 54.900 52.552 2.348 RESID 30 (A): CB 18.700 18.700 19.728 -1.028 RESID 30 (A): H 7.580 7.580 7.976 -0.396 RESID 31 (G): N 102.400 102.400 105.680 -3.280 RESID 31 (G): C 174.800 174.800 171.959 2.841 RESID 31 (G): CA 48.100 48.100 45.127 2.973 RESID 31 (G): H 7.690 7.690 8.140 -0.450 RESID 32 (R): N 121.100 121.100 117.851 3.249 RESID 32 (R): HA 4.460 4.460 4.412 0.048 RESID 32 (R): C 176.500 176.500 173.803 2.697 RESID 32 (R): CA 55.400 55.400 56.044 -0.644 RESID 32 (R): CB 32.600 32.600 31.511 1.089 RESID 32 (R): H 7.040 7.040 7.838 -0.798 RESID 33 (D): N 126.100 126.100 122.569 3.531 RESID 33 (D): HA 4.770 4.770 4.732 0.038 RESID 33 (D): C 176.800 176.800 176.449 0.351 RESID 33 (D): CA 56.000 56.000 54.852 1.148 RESID 33 (D): CB 41.000 41.000 40.368 0.632 RESID 33 (D): H 9.110 9.110 8.747 0.363 RESID 34 (G): N 109.400 109.400 108.806 0.594 RESID 34 (G): C 175.800 175.800 174.676 1.124 RESID 34 (G): CA 46.000 46.000 45.475 0.525 RESID 34 (G): H 9.440 9.440 8.805 0.635 RESID 35 (S): N 120.400 120.400 117.865 2.535 RESID 35 (S): HA 5.990 5.990 5.491 0.499 RESID 35 (S): C 173.400 173.400 173.917 -0.517 RESID 35 (S): CA 59.800 59.800 59.550 0.250 RESID 35 (S): CB 63.700 63.700 63.831 -0.131 RESID 35 (S): H 8.050 8.050 7.704 0.346 RESID 36 (F): N 122.000 122.000 121.428 0.572 RESID 36 (F): HA 6.040 6.040 6.021 0.019 RESID 36 (F): C 170.900 170.900 173.298 -2.398 RESID 36 (F): CA 56.300 56.300 55.287 1.013 RESID 36 (F): CB 44.400 44.400 42.824 1.576 RESID 36 (F): H 8.730 8.730 8.413 0.317 RESID 37 (L): N 112.500 112.500 115.086 -2.586 RESID 37 (L): HA 5.050 5.050 4.980 0.070 RESID 37 (L): C 175.100 175.100 174.786 0.314 RESID 37 (L): CA 54.500 54.500 54.263 0.237 RESID 37 (L): CB 45.200 45.200 45.420 -0.220 RESID 37 (L): H 9.000 9.000 8.654 0.346 RESID 38 (V): N 120.200 120.200 118.582 1.618 RESID 38 (V): HA 5.480 5.480 5.411 0.069 RESID 38 (V): C 173.600 173.600 175.648 -2.048 RESID 38 (V): CA 61.200 61.200 60.535 0.665 RESID 38 (V): CB 35.200 35.200 34.784 0.416 RESID 38 (V): H 9.830 9.830 8.744 1.086 RESID 39 (R): N 124.000 124.000 122.674 1.326 RESID 39 (R): HA 5.520 5.520 5.085 0.435 RESID 39 (R): C 174.700 174.700 174.248 0.452 RESID 39 (R): CA 52.800 52.800 53.849 -1.049 RESID 39 (R): CB 34.200 34.200 33.579 0.621 RESID 39 (R): H 9.240 9.240 9.215 0.025 RESID 40 (D): N 122.800 122.800 120.249 2.551 RESID 40 (D): HA 4.950 4.950 5.091 -0.141 RESID 40 (D): C 176.500 176.500 176.659 -0.159 RESID 40 (D): CA 55.900 55.900 54.145 1.756 RESID 40 (D): CB 40.900 40.900 41.858 -0.958 RESID 40 (D): H 9.060 9.060 8.661 0.399 RESID 41 (S): N 113.600 113.600 120.778 -7.178 RESID 41 (S): HA 4.200 4.200 4.468 -0.268 RESID 41 (S): C 175.700 175.700 174.651 1.049 RESID 41 (S): CA 58.400 58.400 58.495 -0.095 RESID 41 (S): CB 63.900 63.900 64.906 -1.006 RESID 41 (S): H 7.870 7.870 8.254 -0.384 RESID 42 (E): N 127.200 127.200 118.535 8.665 RESID 42 (E): HA 4.390 4.390 4.462 -0.072 RESID 42 (E): C 176.500 176.500 176.983 -0.483 RESID 42 (E): CA 57.700 57.700 56.542 1.158 RESID 42 (E): CB 29.500 29.500 30.100 -0.600 RESID 42 (E): H 9.600 9.600 8.617 0.983 RESID 43 (S): N 113.400 113.400 116.221 -2.821 RESID 43 (S): HA 4.590 4.590 4.360 0.230 RESID 43 (S): C 174.000 174.000 174.356 -0.356 RESID 43 (S): CA 59.400 59.400 59.888 -0.488 RESID 43 (S): CB 65.100 65.100 63.525 1.575 RESID 43 (S): H 8.110 8.110 8.186 -0.076 RESID 44 (V): N 123.200 123.200 119.320 3.880 RESID 44 (V): HA 4.140 4.140 4.191 -0.051 RESID 44 (V): C 174.800 174.800 173.947 0.853 RESID 44 (V): CA 61.700 61.700 61.499 0.201 RESID 44 (V): CB 33.700 33.700 34.666 -0.966 RESID 44 (V): H 7.620 7.620 7.300 0.320 RESID 45 (A): N 130.900 130.900 131.719 -0.819 RESID 45 (A): HA 4.150 4.150 4.310 -0.160 RESID 45 (A): C 178.700 178.700 178.245 0.455 RESID 45 (A): CA 53.700 53.700 53.294 0.406 RESID 45 (A): CB 18.100 18.100 18.868 -0.768 RESID 45 (A): H 8.480 8.480 8.404 0.076 RESID 46 (G): N 111.400 111.400 109.941 1.459 RESID 46 (G): C 171.700 171.700 173.669 -1.969 RESID 46 (G): CA 45.400 45.400 44.706 0.694 RESID 46 (G): H 8.600 8.600 8.496 0.104 RESID 47 (A): N 117.600 117.600 122.164 -4.564 RESID 47 (A): HA 4.880 4.880 4.181 0.699 RESID 47 (A): C 177.200 177.200 175.137 2.063 RESID 47 (A): CA 49.800 49.800 50.624 -0.824 RESID 47 (A): CB 21.700 21.700 21.176 0.524 RESID 47 (A): H 7.340 7.340 7.245 0.095 RESID 48 (F): N 117.100 117.100 116.702 0.398 RESID 48 (F): HA 5.370 5.370 5.468 -0.098 RESID 48 (F): C 174.100 174.100 174.304 -0.204 RESID 48 (F): CA 56.500 56.500 55.981 0.519 RESID 48 (F): CB 43.900 43.900 43.329 0.571 RESID 48 (F): H 9.160 9.160 8.046 1.114 RESID 49 (A): N 125.600 125.600 120.071 5.529 RESID 49 (A): HA 5.190 5.190 5.256 -0.066 RESID 49 (A): C 174.900 174.900 175.059 -0.159 RESID 49 (A): CA 51.200 51.200 50.371 0.829 RESID 49 (A): CB 20.400 20.400 22.814 -2.414 RESID 49 (A): H 9.630 9.630 8.790 0.840 RESID 50 (L): N 127.100 127.100 123.165 3.935 RESID 50 (L): HA 5.070 5.070 5.415 -0.345 RESID 50 (L): C 174.500 174.500 175.325 -0.825 RESID 50 (L): CA 54.000 54.000 53.854 0.146 RESID 50 (L): CB 43.900 43.900 45.428 -1.528 RESID 50 (L): H 9.350 9.350 8.596 0.754 RESID 51 (C): N 127.300 127.300 128.519 -1.219 RESID 51 (C): HA 5.410 5.410 5.032 0.378 RESID 51 (C): C 173.000 173.000 172.880 0.120 RESID 51 (C): CA 57.200 57.200 56.971 0.229 RESID 51 (C): CB 30.400 30.400 29.030 1.370 RESID 51 (C): H 9.300 9.300 9.142 0.158 RESID 52 (V): N 123.100 123.100 129.432 -6.332 RESID 52 (V): HA 5.160 5.160 5.212 -0.052 RESID 52 (V): C 173.800 173.800 174.432 -0.632 RESID 52 (V): CA 59.900 59.900 61.435 -1.535 RESID 52 (V): CB 36.300 36.300 34.257 2.043 RESID 52 (V): H 9.460 9.460 8.884 0.576 RESID 53 (L): N 130.700 130.700 130.024 0.676 RESID 53 (L): HA 4.980 4.980 5.154 -0.174 RESID 53 (L): C 175.200 175.200 174.589 0.611 RESID 53 (L): CA 54.000 54.000 53.378 0.622 RESID 53 (L): CB 45.300 45.300 44.206 1.094 RESID 53 (L): H 9.320 9.320 8.985 0.335 RESID 54 (Y): N 125.700 125.700 126.060 -0.360 RESID 54 (Y): HA 4.910 4.910 4.775 0.135 RESID 54 (Y): C 175.400 175.400 174.401 0.999 RESID 54 (Y): CA 58.700 58.700 57.974 0.726 RESID 54 (Y): CB 41.700 41.700 40.848 0.852 RESID 54 (Y): H 9.260 9.260 8.635 0.625 RESID 55 (Q): N 129.900 129.900 128.040 1.860 RESID 55 (Q): HA 3.700 3.700 3.808 -0.108 RESID 55 (Q): C 175.900 175.900 175.159 0.741 RESID 55 (Q): CA 56.700 56.700 56.746 -0.046 RESID 55 (Q): CB 25.600 25.600 26.017 -0.417 RESID 55 (Q): H 9.750 9.750 9.115 0.635 RESID 56 (K): N 107.600 107.600 113.416 -5.816 RESID 56 (K): HA 3.440 3.440 3.794 -0.354 RESID 56 (K): C 174.800 174.800 174.995 -0.195 RESID 56 (K): CA 58.400 58.400 57.200 1.200 RESID 56 (K): CB 29.800 29.800 30.362 -0.562 RESID 56 (K): H 8.920 8.920 8.677 0.243 RESID 57 (H): N 118.200 118.200 117.779 0.421 RESID 57 (H): HA 4.900 4.900 4.735 0.165 RESID 57 (H): C 173.400 173.400 173.690 -0.290 RESID 57 (H): CA 54.300 54.300 54.838 -0.538 RESID 57 (H): CB 31.900 31.900 31.775 0.125 RESID 57 (H): H 7.980 7.980 7.674 0.306 RESID 58 (V): N 124.500 124.500 126.394 -1.894 RESID 58 (V): HA 4.340 4.340 4.689 -0.349 RESID 58 (V): C 175.700 175.700 175.736 -0.036 RESID 58 (V): CA 63.100 63.100 61.725 1.375 RESID 58 (V): CB 32.000 32.000 32.269 -0.269 RESID 58 (V): H 8.800 8.800 8.478 0.322 RESID 59 (H): N 132.200 132.200 129.250 2.950 RESID 59 (H): HA 4.520 4.520 4.750 -0.230 RESID 59 (H): C 174.100 174.100 174.200 -0.100 RESID 59 (H): CA 55.700 55.700 54.507 1.194 RESID 59 (H): CB 32.200 32.200 31.636 0.564 RESID 59 (H): H 9.830 9.830 9.049 0.781 RESID 60 (T): N 119.300 119.300 119.855 -0.555 RESID 60 (T): HA 5.280 5.280 4.953 0.327 RESID 60 (T): C 173.700 173.700 173.665 0.035 RESID 60 (T): CA 62.100 62.100 61.204 0.896 RESID 60 (T): CB 70.300 70.300 70.203 0.097 RESID 60 (T): H 8.420 8.420 8.476 -0.056 RESID 61 (Y): N 127.000 127.000 125.164 1.836 RESID 61 (Y): HA 4.800 4.800 4.771 0.029 RESID 61 (Y): C 175.000 175.000 175.674 -0.674 RESID 61 (Y): CA 56.500 56.500 56.265 0.235 RESID 61 (Y): CB 40.900 40.900 39.472 1.428 RESID 61 (Y): H 9.810 9.810 8.681 1.129 RESID 62 (R): N 124.200 124.200 123.867 0.333 RESID 62 (R): HA 4.710 4.710 4.637 0.073 RESID 62 (R): C 175.000 175.000 175.228 -0.228 RESID 62 (R): CA 56.900 56.900 56.456 0.445 RESID 62 (R): CB 31.500 31.500 31.119 0.381 RESID 62 (R): H 9.240 9.240 8.876 0.364 RESID 63 (I): N 124.100 124.100 121.135 2.965 RESID 63 (I): HA 4.760 4.760 4.439 0.321 RESID 63 (I): C 174.900 174.900 174.167 0.733 RESID 63 (I): CA 60.500 60.500 60.900 -0.400 RESID 63 (I): CB 39.600 39.600 39.742 -0.142 RESID 63 (I): H 8.810 8.810 7.972 0.838 RESID 64 (L): N 126.200 126.200 128.666 -2.466 RESID 64 (L): HA 5.200 5.200 4.963 0.237 RESID 64 (L): CA 51.600 51.600 52.269 -0.669 RESID 64 (L): CB 44.200 44.200 43.206 0.994 RESID 64 (L): H 8.660 8.660 8.035 0.625 RESID 65 (P): HA 5.230 5.230 4.334 0.896 RESID 65 (P): C 177.000 177.000 177.412 -0.412 RESID 65 (P): CA 62.500 62.500 64.673 -2.173 RESID 65 (P): CB 32.300 32.300 32.057 0.243 RESID 66 (D): N 124.500 124.500 116.364 8.136 RESID 66 (D): HA 4.900 4.900 4.295 0.605 RESID 66 (D): C 177.200 177.200 174.906 2.294 RESID 66 (D): CA 52.600 52.600 54.632 -2.032 RESID 66 (D): CB 43.000 43.000 40.402 2.598 RESID 66 (D): H 8.650 8.650 8.531 0.119 RESID 67 (G): N 108.300 108.300 103.973 4.327 RESID 67 (G): C 174.700 174.700 174.200 0.500 RESID 67 (G): CA 45.900 45.900 44.662 1.238 RESID 67 (G): H 8.420 8.420 7.131 1.289 RESID 68 (E): N 120.300 120.300 122.535 -2.235 RESID 68 (E): HA 4.340 4.340 3.884 0.456 RESID 68 (E): C 176.100 176.100 176.542 -0.442 RESID 68 (E): CA 56.800 56.800 59.592 -2.792 RESID 68 (E): CB 30.300 30.300 29.772 0.528 RESID 68 (E): H 8.580 8.580 8.748 -0.168 RESID 69 (D): N 115.000 115.000 115.861 -0.861 RESID 69 (D): HA 4.520 4.520 4.813 -0.293 RESID 69 (D): C 175.500 175.500 175.413 0.087 RESID 69 (D): CA 55.900 55.900 53.789 2.111 RESID 69 (D): CB 40.600 40.600 42.107 -1.507 RESID 69 (D): H 8.360 8.360 8.256 0.104 RESID 70 (F): N 117.200 117.200 116.373 0.827 RESID 70 (F): HA 4.990 4.990 5.333 -0.343 RESID 70 (F): C 175.700 175.700 173.537 2.163 RESID 70 (F): CA 57.600 57.600 55.021 2.579 RESID 70 (F): CB 41.700 41.700 41.660 0.040 RESID 70 (F): H 8.120 8.120 7.415 0.705 RESID 71 (L): N 120.900 120.900 117.631 3.269 RESID 71 (L): HA 4.950 4.950 5.203 -0.253 RESID 71 (L): C 175.900 175.900 175.649 0.251 RESID 71 (L): CA 53.900 53.900 53.778 0.122 RESID 71 (L): CB 45.700 45.700 44.041 1.659 RESID 71 (L): H 9.330 9.330 9.036 0.294 RESID 72 (A): N 121.500 121.500 126.600 -5.100 RESID 72 (A): HA 5.210 5.210 5.185 0.025 RESID 72 (A): C 176.900 176.900 175.642 1.258 RESID 72 (A): CA 51.500 51.500 50.372 1.128 RESID 72 (A): CB 23.000 23.000 22.532 0.468 RESID 72 (A): H 8.670 8.670 8.757 -0.087 RESID 73 (V): N 122.700 122.700 121.022 1.678 RESID 73 (V): HA 4.580 4.580 4.481 0.099 RESID 73 (V): C 175.100 175.100 175.892 -0.792 RESID 73 (V): CA 61.800 61.800 61.301 0.499 RESID 73 (V): CB 33.800 33.800 34.222 -0.422 RESID 73 (V): H 9.310 9.310 8.372 0.938 RESID 74 (Q): N 128.600 128.600 126.732 1.868 RESID 74 (Q): HA 4.710 4.710 4.452 0.258 RESID 74 (Q): C 175.900 175.900 175.997 -0.097 RESID 74 (Q): CA 55.100 55.100 55.448 -0.348 RESID 74 (Q): CB 29.700 29.700 27.403 2.297 RESID 74 (Q): H 9.090 9.090 9.103 -0.013 RESID 75 (T): N 117.700 117.700 119.654 -1.954 RESID 75 (T): HA 4.490 4.490 3.949 0.541 RESID 75 (T): C 174.700 174.700 174.402 0.298 RESID 75 (T): CA 62.200 62.200 64.034 -1.834 RESID 75 (T): CB 69.800 69.800 69.445 0.355 RESID 75 (T): H 8.510 8.510 8.074 0.436 RESID 76 (S): N 115.300 115.300 114.232 1.068 RESID 76 (S): HA 4.540 4.540 4.617 -0.077 RESID 76 (S): C 174.200 174.200 172.606 1.594 RESID 76 (S): CA 58.600 58.600 58.035 0.565 RESID 76 (S): CB 64.200 64.200 65.352 -1.152 RESID 76 (S): H 8.250 8.250 8.107 0.143 RESID 77 (Q): N 120.500 120.500 125.227 -4.727 RESID 77 (Q): HA 4.220 4.220 4.130 0.090 RESID 77 (Q): C 176.900 176.900 176.558 0.342 RESID 77 (Q): CA 57.300 57.300 57.172 0.128 RESID 77 (Q): CB 28.900 28.900 28.091 0.809 RESID 77 (Q): H 8.510 8.510 8.744 -0.234 RESID 78 (G): N 110.300 110.300 111.432 -1.132 RESID 78 (G): C 173.800 173.800 173.436 0.364 RESID 78 (G): CA 45.500 45.500 45.005 0.495 RESID 78 (G): H 8.610 8.610 8.445 0.165 RESID 79 (V): N 119.500 119.500 117.910 1.590 RESID 79 (V): HA 4.550 4.550 4.695 -0.145 RESID 79 (V): CA 59.500 59.500 58.404 1.096 RESID 79 (V): CB 32.800 32.800 33.379 -0.579 RESID 79 (V): H 7.400 7.400 7.889 -0.489 RESID 80 (P): HA 4.420 4.420 4.322 0.098 RESID 80 (P): C 176.900 176.900 176.030 0.870 RESID 80 (P): CA 63.300 63.300 63.414 -0.114 RESID 80 (P): CB 32.300 32.300 31.646 0.654 RESID 81 (V): N 121.600 121.600 123.817 -2.217 RESID 81 (V): HA 4.040 4.040 3.994 0.046 RESID 81 (V): C 175.800 175.800 176.636 -0.836 RESID 81 (V): CA 63.000 63.000 62.350 0.650 RESID 81 (V): CB 32.800 32.800 32.593 0.207 RESID 81 (V): H 8.390 8.390 8.217 0.173 RESID 82 (R): N 125.400 125.400 127.520 -2.120 RESID 82 (R): HA 4.450 4.450 4.474 -0.024 RESID 82 (R): C 173.900 173.900 174.472 -0.572 RESID 82 (R): CA 55.000 55.000 54.083 0.917 RESID 82 (R): CB 32.300 32.300 31.050 1.250 RESID 82 (R): H 8.170 8.170 8.780 -0.610 RESID 83 (R): N 121.200 121.200 121.615 -0.415 RESID 83 (R): HA 5.330 5.330 4.247 1.083 RESID 83 (R): C 175.600 175.600 175.198 0.402 RESID 83 (R): CA 54.500 54.500 55.694 -1.194 RESID 83 (R): CB 33.500 33.500 30.528 2.972 RESID 83 (R): H 8.060 8.060 8.211 -0.151 RESID 84 (F): N 118.600 118.600 121.760 -3.160 RESID 84 (F): HA 4.950 4.950 4.836 0.114 RESID 84 (F): C 175.200 175.200 176.167 -0.967 RESID 84 (F): CA 57.100 57.100 56.665 0.435 RESID 84 (F): CB 44.500 44.500 41.539 2.961 RESID 84 (F): H 9.320 9.320 8.769 0.551 RESID 85 (Q): N 120.800 120.800 122.310 -1.510 RESID 85 (Q): HA 4.050 4.050 4.383 -0.333 RESID 85 (Q): C 176.000 176.000 175.483 0.517 RESID 85 (Q): CA 58.400 58.400 57.207 1.193 RESID 85 (Q): CB 30.300 30.300 29.856 0.444 RESID 85 (Q): H 9.660 9.660 8.906 0.754 RESID 86 (T): N 103.000 103.000 113.811 -10.811 RESID 86 (T): HA 4.810 4.810 4.561 0.249 RESID 86 (T): C 174.500 174.500 173.651 0.849 RESID 86 (T): CA 58.700 58.700 60.069 -1.369 RESID 86 (T): CB 73.400 73.400 71.356 2.044 RESID 86 (T): H 7.260 7.260 7.478 -0.218 RESID 87 (L): N 122.200 122.200 124.613 -2.413 RESID 87 (L): HA 3.830 3.830 3.933 -0.103 RESID 87 (L): C 178.600 178.600 178.249 0.351 RESID 87 (L): CA 57.100 57.100 57.489 -0.389 RESID 87 (L): CB 42.400 42.400 41.088 1.312 RESID 87 (L): H 9.150 9.150 8.491 0.659 RESID 88 (G): N 105.200 105.200 105.991 -0.791 RESID 88 (G): C 176.900 176.900 176.277 0.623 RESID 88 (G): CA 47.400 47.400 47.475 -0.075 RESID 88 (G): H 8.870 8.870 8.748 0.122 RESID 89 (E): N 122.000 122.000 121.106 0.894 RESID 89 (E): HA 3.930 3.930 4.170 -0.240 RESID 89 (E): C 177.600 177.600 178.664 -1.064 RESID 89 (E): CA 58.900 58.900 58.254 0.646 RESID 89 (E): CB 31.000 31.000 29.002 1.998 RESID 89 (E): H 7.670 7.670 7.420 0.250 RESID 90 (L): N 122.300 122.300 121.800 0.500 RESID 90 (L): HA 2.430 2.430 2.432 -0.002 RESID 90 (L): C 177.200 177.200 178.020 -0.820 RESID 90 (L): CA 58.700 58.700 57.218 1.482 RESID 90 (L): CB 42.100 42.100 40.999 1.101 RESID 90 (L): H 6.880 6.880 7.174 -0.294 RESID 91 (I): N 118.800 118.800 117.016 1.784 RESID 91 (I): HA 3.110 3.110 3.265 -0.155 RESID 91 (I): C 177.700 177.700 178.297 -0.597 RESID 91 (I): CA 61.400 61.400 62.762 -1.362 RESID 91 (I): CB 35.400 35.400 35.371 0.029 RESID 91 (I): H 7.880 7.880 7.432 0.448 RESID 92 (G): N 103.900 103.900 108.288 -4.388 RESID 92 (G): C 176.400 176.400 176.368 0.032 RESID 92 (G): CA 46.800 46.800 47.147 -0.347 RESID 92 (G): H 7.570 7.570 7.767 -0.197 RESID 93 (L): N 123.200 123.200 121.072 2.128 RESID 93 (L): HA 4.080 4.080 4.182 -0.102 RESID 93 (L): C 179.100 179.100 178.466 0.634 RESID 93 (L): CA 57.400 57.400 56.519 0.881 RESID 93 (L): CB 40.800 40.800 42.116 -1.316 RESID 93 (L): H 7.360 7.360 7.583 -0.223 RESID 94 (Y): N 114.000 114.000 117.172 -3.172 RESID 94 (Y): HA 4.230 4.230 4.251 -0.021 RESID 94 (Y): C 175.600 175.600 178.073 -2.473 RESID 94 (Y): CA 60.200 60.200 57.830 2.370 RESID 94 (Y): CB 36.600 36.600 37.036 -0.436 RESID 94 (Y): H 7.380 7.380 8.274 -0.894 RESID 95 (A): N 123.100 123.100 120.864 2.236 RESID 95 (A): HA 4.360 4.360 4.310 0.050 RESID 95 (A): C 177.300 177.300 177.674 -0.374 RESID 95 (A): CA 53.900 53.900 53.957 -0.057 RESID 95 (A): CB 19.000 19.000 19.268 -0.268 RESID 95 (A): H 7.330 7.330 7.472 -0.142 RESID 96 (Q): N 116.500 116.500 116.240 0.260 RESID 96 (Q): HA 4.540 4.540 4.793 -0.253 RESID 96 (Q): CA 53.000 53.000 53.269 -0.269 RESID 96 (Q): CB 28.600 28.600 28.991 -0.391 RESID 96 (Q): H 7.620 7.620 7.660 -0.040 RESID 97 (P): HA 4.240 4.240 4.733 -0.493 RESID 97 (P): C 176.800 176.800 176.788 0.012 RESID 97 (P): CA 62.800 62.800 62.906 -0.106 RESID 97 (P): CB 32.800 32.800 32.569 0.231 RESID 98 (N): N 114.900 114.900 116.300 -1.400 RESID 98 (N): HA 4.480 4.480 4.349 0.131 RESID 98 (N): C 175.100 175.100 173.695 1.405 RESID 98 (N): CA 54.300 54.300 53.951 0.349 RESID 98 (N): CB 36.900 36.900 36.902 -0.002 RESID 98 (N): H 8.960 8.960 8.726 0.234 RESID 99 (Q): N 115.400 115.400 117.369 -1.969 RESID 99 (Q): HA 4.500 4.500 4.249 0.251 RESID 99 (Q): C 176.100 176.100 175.487 0.613 RESID 99 (Q): CA 54.300 54.300 55.925 -1.625 RESID 99 (Q): CB 29.600 29.600 29.825 -0.225 RESID 99 (Q): H 8.610 8.610 8.051 0.559 RESID 100 (G): N 107.400 107.400 110.167 -2.767 RESID 100 (G): C 174.600 174.600 173.651 0.949 RESID 100 (G): CA 45.400 45.400 44.844 0.556 RESID 100 (G): H 8.460 8.460 8.309 0.151 RESID 101 (L): N 118.400 118.400 124.213 -5.813 RESID 101 (L): HA 4.380 4.380 4.253 0.127 RESID 101 (L): C 178.000 178.000 178.134 -0.134 RESID 101 (L): CA 52.900 52.900 54.133 -1.233 RESID 101 (L): CB 42.400 42.400 41.617 0.784 RESID 101 (L): H 8.020 8.020 7.483 0.537 RESID 102 (V): N 114.700 114.700 122.772 -8.072 RESID 102 (V): HA 3.590 3.590 3.776 -0.186 RESID 102 (V): C 173.600 173.600 176.294 -2.694 RESID 102 (V): CA 63.600 63.600 64.761 -1.161 RESID 102 (V): CB 31.100 31.100 31.701 -0.601 RESID 102 (V): H 7.260 7.260 8.446 -1.186 RESID 103 (C): N 112.400 112.400 118.097 -5.697 RESID 103 (C): HA 4.240 4.240 4.210 0.030 RESID 103 (C): C 170.600 170.600 173.772 -3.172 RESID 103 (C): CA 56.100 56.100 58.161 -2.061 RESID 103 (C): CB 29.600 29.600 27.265 2.335 RESID 103 (C): H 6.920 6.920 7.723 -0.803 RESID 104 (A): N 119.600 119.600 121.100 -1.500 RESID 104 (A): HA 4.210 4.210 3.888 0.322 RESID 104 (A): C 176.300 176.300 175.911 0.389 RESID 104 (A): CA 51.600 51.600 52.627 -1.027 RESID 104 (A): CB 19.400 19.400 18.192 1.208 RESID 104 (A): H 7.840 7.840 7.427 0.413 RESID 105 (L): N 117.100 117.100 120.068 -2.968 RESID 105 (L): HA 3.780 3.780 4.211 -0.431 RESID 105 (L): C 175.400 175.400 177.282 -1.882 RESID 105 (L): CA 53.600 53.600 54.267 -0.667 RESID 105 (L): CB 37.400 37.400 40.393 -2.993 RESID 105 (L): H 7.610 7.610 8.075 -0.465 RESID 106 (L): N 124.700 124.700 128.342 -3.642 RESID 106 (L): HA 4.600 4.600 4.359 0.241 RESID 106 (L): C 177.600 177.600 177.209 0.391 RESID 106 (L): CA 56.300 56.300 57.234 -0.934 RESID 106 (L): CB 46.000 46.000 43.001 2.999 RESID 106 (L): H 8.160 8.160 8.531 -0.371 RESID 107 (L): N 121.400 121.400 113.259 8.141 RESID 107 (L): HA 5.110 5.110 5.093 0.017 RESID 107 (L): CA 51.700 51.700 52.036 -0.336 RESID 107 (L): CB 44.600 44.600 43.586 1.014 RESID 107 (L): H 7.930 7.930 8.099 -0.169 RESID 108 (P): HA 3.430 3.430 4.586 -1.156 RESID 108 (P): C 176.500 176.500 176.296 0.204 RESID 108 (P): CA 62.400 62.400 61.516 0.884 RESID 108 (P): CB 32.800 32.800 32.276 0.524 N HA C CA CB H RESID 11 (M): -4.080 -0.542 1.960 -1.204 -1.837 -0.681 RESID 12 (S): 2.398 -0.268 -0.462 3.743 -1.088 0.884 RESID 13 (W): -2.476 0.338 2.174 -1.817 1.661 -1.428 RESID 14 (Y): 1.837 0.973 1.893 -0.925 -2.300 0.535 RESID 15 (H): 4.877 0.123 -0.449 -1.637 -2.999 0.524 RESID 16 (R): 3.111 -0.515 1.156 1.840 -1.999 -0.724 RESID 17 (D): 3.236 0.205 0.392 -0.672 -0.669 0.248 RESID 18 (L): -0.942 -0.154 0.863 0.430 1.559 -0.436 RESID 19 (S): 1.785 -0.285 -1.074 -0.564 0.701 -0.158 RESID 20 (R): -0.996 -0.286 0.086 1.138 0.058 0.306 RESID 21 (A): -1.351 0.112 1.695 -0.037 0.406 0.016 RESID 22 (A): 0.722 0.153 1.788 0.322 0.870 -0.166 RESID 23 (A): 0.051 -0.159 -1.094 -0.076 0.677 0.532 RESID 24 (E): -1.707 -0.331 -0.148 1.656 -0.265 0.210 RESID 25 (E): -1.155 0.011 -0.507 0.268 -0.139 -0.018 RESID 26 (L): 0.916 -0.157 0.610 0.744 1.439 -0.221 RESID 27 (L): -0.985 -0.010 -0.563 -0.594 0.638 0.181 RESID 28 (A): 0.456 -0.590 1.202 1.126 -0.659 0.681 RESID 29 (R): -2.140 -0.184 -0.233 0.679 0.539 -0.795 RESID 30 (A): 2.518 -0.237 4.352 2.348 -1.028 -0.396 RESID 31 (G): -3.280 ----- 2.841 2.973 ----- -0.450 RESID 32 (R): 3.249 0.048 2.697 -0.644 1.089 -0.798 RESID 33 (D): 3.531 0.038 0.351 1.148 0.632 0.363 RESID 34 (G): 0.594 ----- 1.124 0.525 ----- 0.635 RESID 35 (S): 2.535 0.499 -0.517 0.250 -0.131 0.346 RESID 36 (F): 0.572 0.019 -2.398 1.013 1.576 0.317 RESID 37 (L): -2.586 0.070 0.314 0.237 -0.220 0.346 RESID 38 (V): 1.618 0.069 -2.048 0.665 0.416 1.086 RESID 39 (R): 1.326 0.435 0.452 -1.049 0.621 0.025 RESID 40 (D): 2.551 -0.141 -0.159 1.756 -0.958 0.399 RESID 41 (S): -7.178 -0.268 1.049 -0.095 -1.006 -0.384 RESID 42 (E): 8.665 -0.072 -0.483 1.158 -0.600 0.983 RESID 43 (S): -2.821 0.230 -0.356 -0.488 1.575 -0.076 RESID 44 (V): 3.880 -0.051 0.853 0.201 -0.966 0.320 RESID 45 (A): -0.819 -0.160 0.455 0.406 -0.768 0.076 RESID 46 (G): 1.459 ----- -1.969 0.694 ----- 0.104 RESID 47 (A): -4.564 0.699 2.063 -0.824 0.524 0.095 RESID 48 (F): 0.398 -0.098 -0.204 0.519 0.571 1.114 RESID 49 (A): 5.529 -0.066 -0.159 0.829 -2.414 0.840 RESID 50 (L): 3.935 -0.345 -0.825 0.146 -1.528 0.754 RESID 51 (C): -1.219 0.378 0.120 0.229 1.370 0.158 RESID 52 (V): -6.332 -0.052 -0.632 -1.535 2.043 0.576 RESID 53 (L): 0.676 -0.174 0.611 0.622 1.094 0.335 RESID 54 (Y): -0.360 0.135 0.999 0.726 0.852 0.625 RESID 55 (Q): 1.860 -0.108 0.741 -0.046 -0.417 0.635 RESID 56 (K): -5.816 -0.354 -0.195 1.200 -0.562 0.243 RESID 57 (H): 0.421 0.165 -0.290 -0.538 0.125 0.306 RESID 58 (V): -1.894 -0.349 -0.036 1.375 -0.269 0.322 RESID 59 (H): 2.950 -0.230 -0.100 1.194 0.564 0.781 RESID 60 (T): -0.555 0.327 0.035 0.896 0.097 -0.056 RESID 61 (Y): 1.836 0.029 -0.674 0.235 1.428 1.129 RESID 62 (R): 0.333 0.073 -0.228 0.445 0.381 0.364 RESID 63 (I): 2.965 0.321 0.733 -0.400 -0.142 0.838 RESID 64 (L): -2.466 0.237 ----- -0.669 0.994 0.625 RESID 65 (P): ----- 0.896 -0.412 -2.173 0.243 ----- RESID 66 (D): 8.136 0.605 2.294 -2.032 2.598 0.119 RESID 67 (G): 4.327 ----- 0.500 1.238 ----- 1.289 RESID 68 (E): -2.235 0.456 -0.442 -2.792 0.528 -0.168 RESID 69 (D): -0.861 -0.293 0.087 2.111 -1.507 0.104 RESID 70 (F): 0.827 -0.343 2.163 2.579 0.040 0.705 RESID 71 (L): 3.269 -0.253 0.251 0.122 1.659 0.294 RESID 72 (A): -5.100 0.025 1.258 1.128 0.468 -0.087 RESID 73 (V): 1.678 0.099 -0.792 0.499 -0.422 0.938 RESID 74 (Q): 1.868 0.258 -0.097 -0.348 2.297 -0.013 RESID 75 (T): -1.954 0.541 0.298 -1.834 0.355 0.436 RESID 76 (S): 1.068 -0.077 1.594 0.565 -1.152 0.143 RESID 77 (Q): -4.727 0.090 0.342 0.128 0.809 -0.234 RESID 78 (G): -1.132 ----- 0.364 0.495 ----- 0.165 RESID 79 (V): 1.590 -0.145 ----- 1.096 -0.579 -0.489 RESID 80 (P): ----- 0.098 0.870 -0.114 0.654 ----- RESID 81 (V): -2.217 0.046 -0.836 0.650 0.207 0.173 RESID 82 (R): -2.120 -0.024 -0.572 0.917 1.250 -0.610 RESID 83 (R): -0.415 1.083 0.402 -1.194 2.972 -0.151 RESID 84 (F): -3.160 0.114 -0.967 0.435 2.961 0.551 RESID 85 (Q): -1.510 -0.333 0.517 1.193 0.444 0.754 RESID 86 (T): -10.811 0.249 0.849 -1.369 2.044 -0.218 RESID 87 (L): -2.413 -0.103 0.351 -0.389 1.312 0.659 RESID 88 (G): -0.791 ----- 0.623 -0.075 ----- 0.122 RESID 89 (E): 0.894 -0.240 -1.064 0.646 1.998 0.250 RESID 90 (L): 0.500 -0.002 -0.820 1.482 1.101 -0.294 RESID 91 (I): 1.784 -0.155 -0.597 -1.362 0.029 0.448 RESID 92 (G): -4.388 ----- 0.032 -0.347 ----- -0.197 RESID 93 (L): 2.128 -0.102 0.634 0.881 -1.316 -0.223 RESID 94 (Y): -3.172 -0.021 -2.473 2.370 -0.436 -0.894 RESID 95 (A): 2.236 0.050 -0.374 -0.057 -0.268 -0.142 RESID 96 (Q): 0.260 -0.253 ----- -0.269 -0.391 -0.040 RESID 97 (P): ----- -0.493 0.012 -0.106 0.231 ----- RESID 98 (N): -1.400 0.131 1.405 0.349 -0.002 0.234 RESID 99 (Q): -1.969 0.251 0.613 -1.625 -0.225 0.559 RESID 100 (G): -2.767 ----- 0.949 0.556 ----- 0.151 RESID 101 (L): -5.813 0.127 -0.134 -1.233 0.784 0.537 RESID 102 (V): -8.072 -0.186 -2.694 -1.161 -0.601 -1.186 RESID 103 (C): -5.697 0.030 -3.172 -2.061 2.335 -0.803 RESID 104 (A): -1.500 0.322 0.389 -1.027 1.208 0.413 RESID 105 (L): -2.968 -0.431 -1.882 -0.667 -2.993 -0.465 RESID 106 (L): -3.642 0.241 0.391 -0.934 2.999 -0.371 RESID 107 (L): 8.141 0.017 ----- -0.336 1.014 -0.169 RESID 108 (P): ----- -1.156 0.204 0.884 0.524 ----- DATA CS_STAT_INFO N RMS: 3.387 ppm Count: 94 Average Difference: 0.267 +/- 3.394 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 90 Average Difference: -0.007 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 95 Average Difference: -0.192 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 99 Average Difference: -0.166 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 91 Average Difference: -0.263 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 94 Average Difference: -0.153 +/- 0.526 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 173.159 1.841 RESID 10 (H): CA 55.900 55.900 55.906 -0.006 RESID 10 (H): CB 29.900 29.900 29.896 0.003 RESID 11 (M): N 120.400 120.400 121.134 -0.734 RESID 11 (M): HA 4.000 4.000 4.625 -0.625 RESID 11 (M): C 177.500 177.500 175.595 1.905 RESID 11 (M): CA 54.100 54.100 54.875 -0.775 RESID 11 (M): CB 31.500 31.500 32.246 -0.746 RESID 11 (M): H 7.800 7.800 8.563 -0.763 RESID 12 (S): N 118.600 118.600 115.894 2.706 RESID 12 (S): HA 3.860 3.860 4.189 -0.329 RESID 12 (S): C 173.900 173.900 174.516 -0.616 RESID 12 (S): CA 61.200 61.200 57.396 3.804 RESID 12 (S): CB 62.500 62.500 63.849 -1.349 RESID 12 (S): H 8.520 8.520 7.741 0.779 RESID 13 (W): N 113.400 113.400 113.940 -0.540 RESID 13 (W): HA 4.890 4.890 4.601 0.289 RESID 13 (W): C 176.000 176.000 174.802 1.198 RESID 13 (W): CA 53.800 53.800 55.455 -1.655 RESID 13 (W): CB 30.100 30.100 29.135 0.965 RESID 13 (W): H 6.180 6.180 7.298 -1.118 RESID 14 (Y): N 123.200 123.200 122.862 0.338 RESID 14 (Y): HA 5.570 5.570 5.295 0.275 RESID 14 (Y): C 174.700 174.700 174.279 0.421 RESID 14 (Y): CA 56.000 56.000 56.503 -0.503 RESID 14 (Y): CB 37.900 37.900 39.597 -1.698 RESID 14 (Y): H 7.430 7.430 7.111 0.319 RESID 15 (H): N 126.900 126.900 126.590 0.310 RESID 15 (H): HA 4.550 4.550 4.960 -0.410 RESID 15 (H): C 173.300 173.300 175.274 -1.974 RESID 15 (H): CA 53.100 53.100 54.738 -1.638 RESID 15 (H): CB 30.400 30.400 31.215 -0.815 RESID 15 (H): H 8.680 8.680 8.308 0.372 RESID 16 (R): N 122.500 122.500 124.880 -2.380 RESID 16 (R): HA 3.950 3.950 3.762 0.188 RESID 16 (R): C 176.100 176.100 174.991 1.109 RESID 16 (R): CA 57.300 57.300 59.924 -2.624 RESID 16 (R): CB 30.100 30.100 30.574 -0.474 RESID 16 (R): H 7.740 7.740 8.793 -1.053 RESID 17 (D): N 119.100 119.100 114.262 4.838 RESID 17 (D): HA 4.520 4.520 4.697 -0.177 RESID 17 (D): C 174.900 174.900 175.739 -0.839 RESID 17 (D): CA 54.800 54.800 53.849 0.951 RESID 17 (D): CB 39.900 39.900 40.088 -0.188 RESID 17 (D): H 8.900 8.900 7.709 1.191 RESID 18 (L): N 121.000 121.000 123.490 -2.490 RESID 18 (L): HA 4.510 4.510 4.250 0.260 RESID 18 (L): C 176.300 176.300 175.979 0.321 RESID 18 (L): CA 54.500 54.500 55.879 -1.379 RESID 18 (L): CB 44.800 44.800 42.440 2.360 RESID 18 (L): H 7.280 7.280 7.776 -0.496 RESID 19 (S): N 123.400 123.400 108.599 14.801 RESID 19 (S): HA 4.440 4.440 4.176 0.264 RESID 19 (S): C 173.900 173.900 174.872 -0.972 RESID 19 (S): CA 57.700 57.700 57.975 -0.275 RESID 19 (S): CB 65.200 65.200 63.462 1.738 RESID 19 (S): H 8.650 8.650 7.518 1.132 RESID 20 (R): N 121.700 121.700 127.065 -5.365 RESID 20 (R): HA 3.710 3.710 4.038 -0.328 RESID 20 (R): C 178.200 178.200 177.317 0.883 RESID 20 (R): CA 60.600 60.600 59.988 0.612 RESID 20 (R): CB 30.100 30.100 30.313 -0.213 RESID 20 (R): H 8.970 8.970 9.091 -0.121 RESID 21 (A): N 119.900 119.900 120.742 -0.842 RESID 21 (A): HA 4.040 4.040 4.022 0.018 RESID 21 (A): C 180.600 180.600 178.732 1.868 RESID 21 (A): CA 55.200 55.200 54.984 0.216 RESID 21 (A): CB 18.300 18.300 18.238 0.061 RESID 21 (A): H 8.670 8.670 8.363 0.307 RESID 22 (A): N 121.000 121.000 120.425 0.575 RESID 22 (A): HA 4.130 4.130 4.154 -0.024 RESID 22 (A): C 180.900 180.900 179.369 1.531 RESID 22 (A): CA 54.700 54.700 54.072 0.628 RESID 22 (A): CB 19.000 19.000 18.210 0.790 RESID 22 (A): H 7.890 7.890 8.093 -0.203 RESID 23 (A): N 121.700 121.700 122.296 -0.596 RESID 23 (A): HA 3.880 3.880 4.007 -0.127 RESID 23 (A): C 178.700 178.700 179.326 -0.626 RESID 23 (A): CA 55.100 55.100 55.175 -0.075 RESID 23 (A): CB 19.200 19.200 18.141 1.059 RESID 23 (A): H 8.570 8.570 8.354 0.216 RESID 24 (E): N 116.500 116.500 119.473 -2.973 RESID 24 (E): HA 3.760 3.760 3.963 -0.203 RESID 24 (E): C 178.900 178.900 178.746 0.154 RESID 24 (E): CA 60.500 60.500 59.662 0.838 RESID 24 (E): CB 28.500 28.500 29.647 -1.147 RESID 24 (E): H 8.200 8.200 8.036 0.164 RESID 25 (E): N 120.000 120.000 120.051 -0.051 RESID 25 (E): HA 4.060 4.060 4.129 -0.069 RESID 25 (E): C 178.400 178.400 179.212 -0.812 RESID 25 (E): CA 59.400 59.400 58.986 0.414 RESID 25 (E): CB 29.500 29.500 29.544 -0.044 RESID 25 (E): H 7.690 7.690 7.532 0.158 RESID 26 (L): N 120.200 120.200 120.297 -0.097 RESID 26 (L): HA 3.910 3.910 4.062 -0.152 RESID 26 (L): C 180.200 180.200 179.692 0.508 RESID 26 (L): CA 58.200 58.200 57.521 0.679 RESID 26 (L): CB 42.400 42.400 41.198 1.202 RESID 26 (L): H 7.840 7.840 8.182 -0.342 RESID 27 (L): N 117.800 117.800 119.688 -1.888 RESID 27 (L): HA 3.980 3.980 3.882 0.098 RESID 27 (L): C 177.800 177.800 179.199 -1.399 RESID 27 (L): CA 57.600 57.600 58.240 -0.640 RESID 27 (L): CB 41.900 41.900 41.200 0.701 RESID 27 (L): H 7.960 7.960 8.365 -0.405 RESID 28 (A): N 120.600 120.600 121.285 -0.685 RESID 28 (A): HA 3.900 3.900 4.064 -0.164 RESID 28 (A): C 180.900 180.900 179.199 1.701 RESID 28 (A): CA 55.200 55.200 54.908 0.292 RESID 28 (A): CB 17.900 17.900 18.498 -0.598 RESID 28 (A): H 8.160 8.160 8.064 0.096 RESID 29 (R): N 116.200 116.200 117.114 -0.914 RESID 29 (R): HA 3.960 3.960 4.028 -0.068 RESID 29 (R): C 178.000 178.000 177.628 0.372 RESID 29 (R): CA 58.600 58.600 59.067 -0.467 RESID 29 (R): CB 30.300 30.300 30.668 -0.368 RESID 29 (R): H 7.760 7.760 8.158 -0.398 RESID 30 (A): N 123.200 123.200 118.785 4.415 RESID 30 (A): HA 4.200 4.200 4.350 -0.150 RESID 30 (A): C 182.000 182.000 179.752 2.248 RESID 30 (A): CA 54.900 54.900 54.059 0.841 RESID 30 (A): CB 18.700 18.700 19.019 -0.319 RESID 30 (A): H 7.580 7.580 7.540 0.040 RESID 31 (G): N 102.400 102.400 105.711 -3.311 RESID 31 (G): C 174.800 174.800 175.006 -0.206 RESID 31 (G): CA 48.100 48.100 45.307 2.793 RESID 31 (G): H 7.690 7.690 8.063 -0.373 RESID 32 (R): N 121.100 121.100 117.047 4.053 RESID 32 (R): HA 4.460 4.460 3.884 0.576 RESID 32 (R): C 176.500 176.500 174.193 2.307 RESID 32 (R): CA 55.400 55.400 58.020 -2.620 RESID 32 (R): CB 32.600 32.600 27.785 4.815 RESID 32 (R): H 7.040 7.040 8.322 -1.282 RESID 33 (D): N 126.100 126.100 118.959 7.141 RESID 33 (D): HA 4.770 4.770 4.883 -0.113 RESID 33 (D): C 176.800 176.800 176.169 0.631 RESID 33 (D): CA 56.000 56.000 54.880 1.120 RESID 33 (D): CB 41.000 41.000 44.830 -3.830 RESID 33 (D): H 9.110 9.110 8.044 1.066 RESID 34 (G): N 109.400 109.400 112.663 -3.263 RESID 34 (G): C 175.800 175.800 174.861 0.939 RESID 34 (G): CA 46.000 46.000 46.227 -0.227 RESID 34 (G): H 9.440 9.440 8.837 0.603 RESID 35 (S): N 120.400 120.400 118.277 2.123 RESID 35 (S): HA 5.990 5.990 5.636 0.354 RESID 35 (S): C 173.400 173.400 174.065 -0.665 RESID 35 (S): CA 59.800 59.800 58.244 1.556 RESID 35 (S): CB 63.700 63.700 63.537 0.163 RESID 35 (S): H 8.050 8.050 7.828 0.222 RESID 36 (F): N 122.000 122.000 121.182 0.818 RESID 36 (F): HA 6.040 6.040 6.008 0.032 RESID 36 (F): C 170.900 170.900 173.329 -2.429 RESID 36 (F): CA 56.300 56.300 55.418 0.882 RESID 36 (F): CB 44.400 44.400 43.071 1.329 RESID 36 (F): H 8.730 8.730 8.597 0.133 RESID 37 (L): N 112.500 112.500 115.501 -3.001 RESID 37 (L): HA 5.050 5.050 5.147 -0.097 RESID 37 (L): C 175.100 175.100 174.602 0.498 RESID 37 (L): CA 54.500 54.500 54.842 -0.342 RESID 37 (L): CB 45.200 45.200 45.511 -0.311 RESID 37 (L): H 9.000 9.000 8.852 0.148 RESID 38 (V): N 120.200 120.200 118.747 1.453 RESID 38 (V): HA 5.480 5.480 5.295 0.185 RESID 38 (V): C 173.600 173.600 175.050 -1.450 RESID 38 (V): CA 61.200 61.200 60.800 0.400 RESID 38 (V): CB 35.200 35.200 34.662 0.538 RESID 38 (V): H 9.830 9.830 9.092 0.738 RESID 39 (R): N 124.000 124.000 120.746 3.254 RESID 39 (R): HA 5.520 5.520 4.913 0.607 RESID 39 (R): C 174.700 174.700 174.254 0.446 RESID 39 (R): CA 52.800 52.800 53.564 -0.764 RESID 39 (R): CB 34.200 34.200 33.646 0.554 RESID 39 (R): H 9.240 9.240 9.319 -0.079 RESID 40 (D): N 122.800 122.800 120.356 2.444 RESID 40 (D): HA 4.950 4.950 4.998 -0.048 RESID 40 (D): C 176.500 176.500 176.101 0.399 RESID 40 (D): CA 55.900 55.900 54.359 1.541 RESID 40 (D): CB 40.900 40.900 42.416 -1.516 RESID 40 (D): H 9.060 9.060 8.238 0.822 RESID 41 (S): N 113.600 113.600 119.034 -5.434 RESID 41 (S): HA 4.200 4.200 4.382 -0.182 RESID 41 (S): C 175.700 175.700 175.087 0.613 RESID 41 (S): CA 58.400 58.400 58.600 -0.200 RESID 41 (S): CB 63.900 63.900 63.968 -0.068 RESID 41 (S): H 7.870 7.870 8.048 -0.178 RESID 42 (E): N 127.200 127.200 126.295 0.905 RESID 42 (E): HA 4.390 4.390 4.471 -0.081 RESID 42 (E): C 176.500 176.500 176.933 -0.433 RESID 42 (E): CA 57.700 57.700 56.732 0.968 RESID 42 (E): CB 29.500 29.500 30.008 -0.508 RESID 42 (E): H 9.600 9.600 8.916 0.684 RESID 43 (S): N 113.400 113.400 115.272 -1.872 RESID 43 (S): HA 4.590 4.590 4.529 0.061 RESID 43 (S): C 174.000 174.000 174.374 -0.374 RESID 43 (S): CA 59.400 59.400 59.271 0.129 RESID 43 (S): CB 65.100 65.100 64.702 0.398 RESID 43 (S): H 8.110 8.110 7.739 0.371 RESID 44 (V): N 123.200 123.200 123.130 0.070 RESID 44 (V): HA 4.140 4.140 4.221 -0.081 RESID 44 (V): C 174.800 174.800 174.284 0.516 RESID 44 (V): CA 61.700 61.700 61.279 0.421 RESID 44 (V): CB 33.700 33.700 34.042 -0.342 RESID 44 (V): H 7.620 7.620 7.533 0.087 RESID 45 (A): N 130.900 130.900 130.419 0.481 RESID 45 (A): HA 4.150 4.150 4.303 -0.153 RESID 45 (A): C 178.700 178.700 178.683 0.017 RESID 45 (A): CA 53.700 53.700 53.260 0.440 RESID 45 (A): CB 18.100 18.100 18.767 -0.667 RESID 45 (A): H 8.480 8.480 8.548 -0.068 RESID 46 (G): N 111.400 111.400 110.518 0.882 RESID 46 (G): C 171.700 171.700 173.633 -1.933 RESID 46 (G): CA 45.400 45.400 44.611 0.789 RESID 46 (G): H 8.600 8.600 8.447 0.153 RESID 47 (A): N 117.600 117.600 122.255 -4.655 RESID 47 (A): HA 4.880 4.880 4.376 0.504 RESID 47 (A): C 177.200 177.200 174.978 2.222 RESID 47 (A): CA 49.800 49.800 50.832 -1.032 RESID 47 (A): CB 21.700 21.700 21.285 0.415 RESID 47 (A): H 7.340 7.340 7.357 -0.017 RESID 48 (F): N 117.100 117.100 116.404 0.696 RESID 48 (F): HA 5.370 5.370 5.250 0.120 RESID 48 (F): C 174.100 174.100 173.917 0.183 RESID 48 (F): CA 56.500 56.500 56.573 -0.073 RESID 48 (F): CB 43.900 43.900 44.048 -0.148 RESID 48 (F): H 9.160 9.160 8.752 0.408 RESID 49 (A): N 125.600 125.600 120.547 5.053 RESID 49 (A): HA 5.190 5.190 5.105 0.085 RESID 49 (A): C 174.900 174.900 174.889 0.011 RESID 49 (A): CA 51.200 51.200 50.485 0.715 RESID 49 (A): CB 20.400 20.400 22.843 -2.443 RESID 49 (A): H 9.630 9.630 8.992 0.638 RESID 50 (L): N 127.100 127.100 122.576 4.524 RESID 50 (L): HA 5.070 5.070 5.444 -0.374 RESID 50 (L): C 174.500 174.500 174.973 -0.473 RESID 50 (L): CA 54.000 54.000 53.849 0.151 RESID 50 (L): CB 43.900 43.900 46.022 -2.122 RESID 50 (L): H 9.350 9.350 8.700 0.650 RESID 51 (C): N 127.300 127.300 127.721 -0.421 RESID 51 (C): HA 5.410 5.410 4.945 0.465 RESID 51 (C): C 173.000 173.000 172.812 0.188 RESID 51 (C): CA 57.200 57.200 57.223 -0.023 RESID 51 (C): CB 30.400 30.400 29.057 1.343 RESID 51 (C): H 9.300 9.300 9.180 0.120 RESID 52 (V): N 123.100 123.100 128.542 -5.442 RESID 52 (V): HA 5.160 5.160 5.504 -0.344 RESID 52 (V): C 173.800 173.800 174.169 -0.369 RESID 52 (V): CA 59.900 59.900 61.061 -1.161 RESID 52 (V): CB 36.300 36.300 35.696 0.604 RESID 52 (V): H 9.460 9.460 8.684 0.776 RESID 53 (L): N 130.700 130.700 126.349 4.351 RESID 53 (L): HA 4.980 4.980 5.351 -0.371 RESID 53 (L): C 175.200 175.200 174.346 0.854 RESID 53 (L): CA 54.000 54.000 53.427 0.573 RESID 53 (L): CB 45.300 45.300 46.469 -1.169 RESID 53 (L): H 9.320 9.320 8.915 0.405 RESID 54 (Y): N 125.700 125.700 123.812 1.888 RESID 54 (Y): HA 4.910 4.910 4.722 0.188 RESID 54 (Y): C 175.400 175.400 174.140 1.260 RESID 54 (Y): CA 58.700 58.700 58.334 0.366 RESID 54 (Y): CB 41.700 41.700 41.084 0.616 RESID 54 (Y): H 9.260 9.260 8.570 0.690 RESID 55 (Q): N 129.900 129.900 130.581 -0.681 RESID 55 (Q): HA 3.700 3.700 3.820 -0.120 RESID 55 (Q): C 175.900 175.900 175.491 0.409 RESID 55 (Q): CA 56.700 56.700 56.968 -0.268 RESID 55 (Q): CB 25.600 25.600 26.959 -1.359 RESID 55 (Q): H 9.750 9.750 8.842 0.908 RESID 56 (K): N 107.600 107.600 115.067 -7.467 RESID 56 (K): HA 3.440 3.440 3.803 -0.363 RESID 56 (K): C 174.800 174.800 174.988 -0.188 RESID 56 (K): CA 58.400 58.400 57.660 0.740 RESID 56 (K): CB 29.800 29.800 30.725 -0.925 RESID 56 (K): H 8.920 8.920 8.733 0.187 RESID 57 (H): N 118.200 118.200 118.349 -0.149 RESID 57 (H): HA 4.900 4.900 4.796 0.104 RESID 57 (H): C 173.400 173.400 173.464 -0.064 RESID 57 (H): CA 54.300 54.300 55.062 -0.762 RESID 57 (H): CB 31.900 31.900 32.154 -0.254 RESID 57 (H): H 7.980 7.980 7.635 0.345 RESID 58 (V): N 124.500 124.500 126.914 -2.414 RESID 58 (V): HA 4.340 4.340 4.731 -0.392 RESID 58 (V): C 175.700 175.700 175.234 0.466 RESID 58 (V): CA 63.100 63.100 60.724 2.376 RESID 58 (V): CB 32.000 32.000 33.099 -1.099 RESID 58 (V): H 8.800 8.800 8.364 0.436 RESID 59 (H): N 132.200 132.200 125.926 6.274 RESID 59 (H): HA 4.520 4.520 4.653 -0.133 RESID 59 (H): C 174.100 174.100 174.043 0.057 RESID 59 (H): CA 55.700 55.700 54.871 0.829 RESID 59 (H): CB 32.200 32.200 33.100 -0.900 RESID 59 (H): H 9.830 9.830 9.098 0.732 RESID 60 (T): N 119.300 119.300 123.561 -4.261 RESID 60 (T): HA 5.280 5.280 5.182 0.098 RESID 60 (T): C 173.700 173.700 173.830 -0.130 RESID 60 (T): CA 62.100 62.100 62.183 -0.083 RESID 60 (T): CB 70.300 70.300 69.408 0.892 RESID 60 (T): H 8.420 8.420 8.209 0.211 RESID 61 (Y): N 127.000 127.000 127.452 -0.452 RESID 61 (Y): HA 4.800 4.800 4.947 -0.147 RESID 61 (Y): C 175.000 175.000 175.885 -0.885 RESID 61 (Y): CA 56.500 56.500 57.297 -0.797 RESID 61 (Y): CB 40.900 40.900 38.854 2.046 RESID 61 (Y): H 9.810 9.810 9.346 0.464 RESID 62 (R): N 124.200 124.200 122.626 1.574 RESID 62 (R): HA 4.710 4.710 4.403 0.307 RESID 62 (R): C 175.000 175.000 175.756 -0.756 RESID 62 (R): CA 56.900 56.900 57.403 -0.503 RESID 62 (R): CB 31.500 31.500 31.323 0.177 RESID 62 (R): H 9.240 9.240 9.023 0.217 RESID 63 (I): N 124.100 124.100 120.717 3.383 RESID 63 (I): HA 4.760 4.760 5.001 -0.241 RESID 63 (I): C 174.900 174.900 174.192 0.708 RESID 63 (I): CA 60.500 60.500 60.849 -0.349 RESID 63 (I): CB 39.600 39.600 39.898 -0.298 RESID 63 (I): H 8.810 8.810 8.164 0.646 RESID 64 (L): N 126.200 126.200 128.211 -2.011 RESID 64 (L): HA 5.200 5.200 5.050 0.150 RESID 64 (L): CA 51.600 51.600 52.126 -0.526 RESID 64 (L): CB 44.200 44.200 44.007 0.193 RESID 64 (L): H 8.660 8.660 8.851 -0.191 RESID 65 (P): HA 5.230 5.230 4.551 0.679 RESID 65 (P): C 177.000 177.000 176.931 0.069 RESID 65 (P): CA 62.500 62.500 64.896 -2.396 RESID 65 (P): CB 32.300 32.300 32.180 0.120 RESID 66 (D): N 124.500 124.500 117.370 7.130 RESID 66 (D): HA 4.900 4.900 4.410 0.490 RESID 66 (D): C 177.200 177.200 176.399 0.801 RESID 66 (D): CA 52.600 52.600 54.413 -1.813 RESID 66 (D): CB 43.000 43.000 40.240 2.760 RESID 66 (D): H 8.650 8.650 8.395 0.255 RESID 67 (G): N 108.300 108.300 110.288 -1.988 RESID 67 (G): C 174.700 174.700 173.447 1.253 RESID 67 (G): CA 45.900 45.900 45.577 0.323 RESID 67 (G): H 8.420 8.420 8.276 0.144 RESID 68 (E): N 120.300 120.300 118.945 1.355 RESID 68 (E): HA 4.340 4.340 4.269 0.071 RESID 68 (E): C 176.100 176.100 176.068 0.032 RESID 68 (E): CA 56.800 56.800 57.090 -0.290 RESID 68 (E): CB 30.300 30.300 29.375 0.925 RESID 68 (E): H 8.580 8.580 8.591 -0.011 RESID 69 (D): N 115.000 115.000 119.670 -4.670 RESID 69 (D): HA 4.520 4.520 4.611 -0.091 RESID 69 (D): C 175.500 175.500 174.962 0.538 RESID 69 (D): CA 55.900 55.900 54.050 1.850 RESID 69 (D): CB 40.600 40.600 41.682 -1.082 RESID 69 (D): H 8.360 8.360 8.656 -0.296 RESID 70 (F): N 117.200 117.200 117.212 -0.012 RESID 70 (F): HA 4.990 4.990 5.038 -0.048 RESID 70 (F): C 175.700 175.700 174.460 1.240 RESID 70 (F): CA 57.600 57.600 56.339 1.262 RESID 70 (F): CB 41.700 41.700 42.205 -0.505 RESID 70 (F): H 8.120 8.120 7.762 0.358 RESID 71 (L): N 120.900 120.900 121.767 -0.867 RESID 71 (L): HA 4.950 4.950 4.697 0.253 RESID 71 (L): C 175.900 175.900 175.901 -0.001 RESID 71 (L): CA 53.900 53.900 54.388 -0.488 RESID 71 (L): CB 45.700 45.700 42.054 3.646 RESID 71 (L): H 9.330 9.330 8.904 0.426 RESID 72 (A): N 121.500 121.500 128.452 -6.952 RESID 72 (A): HA 5.210 5.210 4.781 0.429 RESID 72 (A): C 176.900 176.900 176.048 0.852 RESID 72 (A): CA 51.500 51.500 50.450 1.050 RESID 72 (A): CB 23.000 23.000 20.335 2.665 RESID 72 (A): H 8.670 8.670 9.247 -0.577 RESID 73 (V): N 122.700 122.700 124.008 -1.308 RESID 73 (V): HA 4.580 4.580 4.719 -0.139 RESID 73 (V): C 175.100 175.100 176.343 -1.243 RESID 73 (V): CA 61.800 61.800 61.279 0.521 RESID 73 (V): CB 33.800 33.800 33.024 0.776 RESID 73 (V): H 9.310 9.310 8.247 1.063 RESID 74 (Q): N 128.600 128.600 127.830 0.770 RESID 74 (Q): HA 4.710 4.710 4.652 0.058 RESID 74 (Q): C 175.900 175.900 176.262 -0.362 RESID 74 (Q): CA 55.100 55.100 55.006 0.094 RESID 74 (Q): CB 29.700 29.700 26.915 2.785 RESID 74 (Q): H 9.090 9.090 8.875 0.215 RESID 75 (T): N 117.700 117.700 115.667 2.033 RESID 75 (T): HA 4.490 4.490 4.458 0.032 RESID 75 (T): C 174.700 174.700 175.087 -0.387 RESID 75 (T): CA 62.200 62.200 64.763 -2.563 RESID 75 (T): CB 69.800 69.800 69.570 0.230 RESID 75 (T): H 8.510 8.510 8.174 0.336 RESID 76 (S): N 115.300 115.300 113.970 1.330 RESID 76 (S): HA 4.540 4.540 4.564 -0.024 RESID 76 (S): C 174.200 174.200 173.162 1.038 RESID 76 (S): CA 58.600 58.600 57.605 0.995 RESID 76 (S): CB 64.200 64.200 64.354 -0.154 RESID 76 (S): H 8.250 8.250 8.233 0.017 RESID 77 (Q): N 120.500 120.500 120.992 -0.492 RESID 77 (Q): HA 4.220 4.220 4.312 -0.092 RESID 77 (Q): C 176.900 176.900 177.533 -0.633 RESID 77 (Q): CA 57.300 57.300 57.360 -0.060 RESID 77 (Q): CB 28.900 28.900 29.297 -0.398 RESID 77 (Q): H 8.510 8.510 8.473 0.037 RESID 78 (G): N 110.300 110.300 111.891 -1.591 RESID 78 (G): C 173.800 173.800 174.364 -0.564 RESID 78 (G): CA 45.500 45.500 45.526 -0.026 RESID 78 (G): H 8.610 8.610 8.644 -0.034 RESID 79 (V): N 119.500 119.500 121.466 -1.966 RESID 79 (V): HA 4.550 4.550 4.337 0.213 RESID 79 (V): CA 59.500 59.500 60.202 -0.702 RESID 79 (V): CB 32.800 32.800 32.061 0.739 RESID 79 (V): H 7.400 7.400 7.601 -0.201 RESID 80 (P): HA 4.420 4.420 4.490 -0.070 RESID 80 (P): C 176.900 176.900 176.611 0.289 RESID 80 (P): CA 63.300 63.300 62.464 0.836 RESID 80 (P): CB 32.300 32.300 32.293 0.007 RESID 81 (V): N 121.600 121.600 123.446 -1.846 RESID 81 (V): HA 4.040 4.040 4.001 0.039 RESID 81 (V): C 175.800 175.800 176.076 -0.276 RESID 81 (V): CA 63.000 63.000 62.861 0.139 RESID 81 (V): CB 32.800 32.800 31.919 0.881 RESID 81 (V): H 8.390 8.390 8.394 -0.004 RESID 82 (R): N 125.400 125.400 129.769 -4.369 RESID 82 (R): HA 4.450 4.450 4.431 0.019 RESID 82 (R): C 173.900 173.900 174.333 -0.433 RESID 82 (R): CA 55.000 55.000 54.469 0.531 RESID 82 (R): CB 32.300 32.300 31.514 0.786 RESID 82 (R): H 8.170 8.170 8.712 -0.542 RESID 83 (R): N 121.200 121.200 124.311 -3.111 RESID 83 (R): HA 5.330 5.330 4.969 0.361 RESID 83 (R): C 175.600 175.600 174.713 0.887 RESID 83 (R): CA 54.500 54.500 54.691 -0.192 RESID 83 (R): CB 33.500 33.500 31.855 1.645 RESID 83 (R): H 8.060 8.060 8.130 -0.070 RESID 84 (F): N 118.600 118.600 119.164 -0.564 RESID 84 (F): HA 4.950 4.950 4.882 0.068 RESID 84 (F): C 175.200 175.200 176.170 -0.970 RESID 84 (F): CA 57.100 57.100 57.076 0.024 RESID 84 (F): CB 44.500 44.500 42.562 1.938 RESID 84 (F): H 9.320 9.320 8.620 0.700 RESID 85 (Q): N 120.800 120.800 120.532 0.268 RESID 85 (Q): HA 4.050 4.050 4.315 -0.265 RESID 85 (Q): C 176.000 176.000 175.703 0.297 RESID 85 (Q): CA 58.400 58.400 58.412 -0.012 RESID 85 (Q): CB 30.300 30.300 28.971 1.329 RESID 85 (Q): H 9.660 9.660 9.045 0.615 RESID 86 (T): N 103.000 103.000 107.178 -4.178 RESID 86 (T): HA 4.810 4.810 4.472 0.338 RESID 86 (T): C 174.500 174.500 174.157 0.343 RESID 86 (T): CA 58.700 58.700 59.775 -1.075 RESID 86 (T): CB 73.400 73.400 71.065 2.335 RESID 86 (T): H 7.260 7.260 7.612 -0.352 RESID 87 (L): N 122.200 122.200 121.701 0.499 RESID 87 (L): HA 3.830 3.830 3.959 -0.129 RESID 87 (L): C 178.600 178.600 178.851 -0.251 RESID 87 (L): CA 57.100 57.100 57.298 -0.198 RESID 87 (L): CB 42.400 42.400 40.773 1.627 RESID 87 (L): H 9.150 9.150 8.662 0.488 RESID 88 (G): N 105.200 105.200 105.917 -0.717 RESID 88 (G): C 176.900 176.900 176.529 0.371 RESID 88 (G): CA 47.400 47.400 47.081 0.319 RESID 88 (G): H 8.870 8.870 8.590 0.280 RESID 89 (E): N 122.000 122.000 121.226 0.774 RESID 89 (E): HA 3.930 3.930 3.995 -0.065 RESID 89 (E): C 177.600 177.600 178.389 -0.789 RESID 89 (E): CA 58.900 58.900 58.351 0.549 RESID 89 (E): CB 31.000 31.000 29.119 1.881 RESID 89 (E): H 7.670 7.670 7.519 0.150 RESID 90 (L): N 122.300 122.300 120.117 2.183 RESID 90 (L): HA 2.430 2.430 1.871 0.559 RESID 90 (L): C 177.200 177.200 177.883 -0.683 RESID 90 (L): CA 58.700 58.700 56.843 1.857 RESID 90 (L): CB 42.100 42.100 41.341 0.759 RESID 90 (L): H 6.880 6.880 6.820 0.060 RESID 91 (I): N 118.800 118.800 116.995 1.805 RESID 91 (I): HA 3.110 3.110 3.536 -0.426 RESID 91 (I): C 177.700 177.700 178.149 -0.449 RESID 91 (I): CA 61.400 61.400 61.913 -0.513 RESID 91 (I): CB 35.400 35.400 36.182 -0.782 RESID 91 (I): H 7.880 7.880 7.370 0.510 RESID 92 (G): N 103.900 103.900 108.759 -4.859 RESID 92 (G): C 176.400 176.400 175.590 0.810 RESID 92 (G): CA 46.800 46.800 46.846 -0.046 RESID 92 (G): H 7.570 7.570 7.501 0.069 RESID 93 (L): N 123.200 123.200 121.725 1.475 RESID 93 (L): HA 4.080 4.080 4.287 -0.207 RESID 93 (L): C 179.100 179.100 178.792 0.308 RESID 93 (L): CA 57.400 57.400 56.911 0.489 RESID 93 (L): CB 40.800 40.800 42.692 -1.892 RESID 93 (L): H 7.360 7.360 7.524 -0.164 RESID 94 (Y): N 114.000 114.000 118.261 -4.261 RESID 94 (Y): HA 4.230 4.230 4.396 -0.166 RESID 94 (Y): C 175.600 175.600 177.240 -1.640 RESID 94 (Y): CA 60.200 60.200 57.726 2.474 RESID 94 (Y): CB 36.600 36.600 36.915 -0.315 RESID 94 (Y): H 7.380 7.380 7.720 -0.340 RESID 95 (A): N 123.100 123.100 118.795 4.305 RESID 95 (A): HA 4.360 4.360 4.423 -0.063 RESID 95 (A): C 177.300 177.300 176.798 0.502 RESID 95 (A): CA 53.900 53.900 52.499 1.401 RESID 95 (A): CB 19.000 19.000 18.726 0.274 RESID 95 (A): H 7.330 7.330 7.322 0.008 RESID 96 (Q): N 116.500 116.500 117.516 -1.016 RESID 96 (Q): HA 4.540 4.540 4.665 -0.125 RESID 96 (Q): CA 53.000 53.000 52.114 0.886 RESID 96 (Q): CB 28.600 28.600 29.457 -0.857 RESID 96 (Q): H 7.620 7.620 7.182 0.438 RESID 97 (P): HA 4.240 4.240 4.190 0.050 RESID 97 (P): C 176.800 176.800 175.900 0.900 RESID 97 (P): CA 62.800 62.800 64.652 -1.852 RESID 97 (P): CB 32.800 32.800 31.332 1.468 RESID 98 (N): N 114.900 114.900 122.447 -7.547 RESID 98 (N): HA 4.480 4.480 4.540 -0.060 RESID 98 (N): C 175.100 175.100 174.171 0.929 RESID 98 (N): CA 54.300 54.300 53.280 1.020 RESID 98 (N): CB 36.900 36.900 39.356 -2.456 RESID 98 (N): H 8.960 8.960 8.626 0.334 RESID 99 (Q): N 115.400 115.400 113.988 1.412 RESID 99 (Q): HA 4.500 4.500 4.136 0.364 RESID 99 (Q): C 176.100 176.100 174.274 1.826 RESID 99 (Q): CA 54.300 54.300 55.850 -1.550 RESID 99 (Q): CB 29.600 29.600 28.937 0.663 RESID 99 (Q): H 8.610 8.610 7.969 0.641 RESID 100 (G): N 107.400 107.400 107.217 0.183 RESID 100 (G): C 174.600 174.600 173.306 1.294 RESID 100 (G): CA 45.400 45.400 45.001 0.399 RESID 100 (G): H 8.460 8.460 8.328 0.132 RESID 101 (L): N 118.400 118.400 121.149 -2.749 RESID 101 (L): HA 4.380 4.380 4.455 -0.075 RESID 101 (L): C 178.000 178.000 178.370 -0.370 RESID 101 (L): CA 52.900 52.900 53.975 -1.075 RESID 101 (L): CB 42.400 42.400 42.123 0.277 RESID 101 (L): H 8.020 8.020 7.337 0.683 RESID 102 (V): N 114.700 114.700 125.206 -10.506 RESID 102 (V): HA 3.590 3.590 3.884 -0.294 RESID 102 (V): C 173.600 173.600 175.906 -2.306 RESID 102 (V): CA 63.600 63.600 65.092 -1.492 RESID 102 (V): CB 31.100 31.100 32.444 -1.343 RESID 102 (V): H 7.260 7.260 8.576 -1.316 RESID 103 (C): N 112.400 112.400 112.910 -0.510 RESID 103 (C): HA 4.240 4.240 4.346 -0.106 RESID 103 (C): C 170.600 170.600 173.643 -3.043 RESID 103 (C): CA 56.100 56.100 56.643 -0.543 RESID 103 (C): CB 29.600 29.600 27.238 2.362 RESID 103 (C): H 6.920 6.920 7.776 -0.856 RESID 104 (A): N 119.600 119.600 121.946 -2.346 RESID 104 (A): HA 4.210 4.210 3.828 0.382 RESID 104 (A): C 176.300 176.300 175.786 0.514 RESID 104 (A): CA 51.600 51.600 52.495 -0.895 RESID 104 (A): CB 19.400 19.400 18.369 1.031 RESID 104 (A): H 7.840 7.840 7.574 0.266 RESID 105 (L): N 117.100 117.100 119.987 -2.887 RESID 105 (L): HA 3.780 3.780 4.064 -0.284 RESID 105 (L): C 175.400 175.400 176.537 -1.137 RESID 105 (L): CA 53.600 53.600 54.227 -0.627 RESID 105 (L): CB 37.400 37.400 40.558 -3.158 RESID 105 (L): H 7.610 7.610 8.086 -0.476 RESID 106 (L): N 124.700 124.700 128.021 -3.321 RESID 106 (L): HA 4.600 4.600 4.716 -0.116 RESID 106 (L): C 177.600 177.600 176.193 1.407 RESID 106 (L): CA 56.300 56.300 55.886 0.413 RESID 106 (L): CB 46.000 46.000 44.436 1.564 RESID 106 (L): H 8.160 8.160 8.772 -0.612 RESID 107 (L): N 121.400 121.400 121.567 -0.167 RESID 107 (L): HA 5.110 5.110 4.992 0.118 RESID 107 (L): CA 51.700 51.700 51.678 0.022 RESID 107 (L): CB 44.600 44.600 44.318 0.282 RESID 107 (L): H 7.930 7.930 8.108 -0.178 RESID 108 (P): HA 3.430 3.430 4.019 -0.589 RESID 108 (P): C 176.500 176.500 176.014 0.486 RESID 108 (P): CA 62.400 62.400 61.884 0.516 RESID 108 (P): CB 32.800 32.800 31.861 0.939 N HA C CA CB H RESID 11 (M): -0.734 -0.625 1.905 -0.775 -0.746 -0.763 RESID 12 (S): 2.706 -0.329 -0.616 3.804 -1.349 0.779 RESID 13 (W): -0.540 0.289 1.198 -1.655 0.965 -1.118 RESID 14 (Y): 0.338 0.275 0.421 -0.503 -1.698 0.319 RESID 15 (H): 0.310 -0.410 -1.974 -1.638 -0.815 0.372 RESID 16 (R): -2.380 0.188 1.109 -2.624 -0.474 -1.053 RESID 17 (D): 4.838 -0.177 -0.839 0.951 -0.188 1.191 RESID 18 (L): -2.490 0.260 0.321 -1.379 2.360 -0.496 RESID 19 (S): 14.801 0.264 -0.972 -0.275 1.738 1.132 RESID 20 (R): -5.365 -0.328 0.883 0.612 -0.213 -0.121 RESID 21 (A): -0.842 0.018 1.868 0.216 0.061 0.307 RESID 22 (A): 0.575 -0.024 1.531 0.628 0.790 -0.203 RESID 23 (A): -0.596 -0.127 -0.626 -0.075 1.059 0.216 RESID 24 (E): -2.973 -0.203 0.154 0.838 -1.147 0.164 RESID 25 (E): -0.051 -0.069 -0.812 0.414 -0.044 0.158 RESID 26 (L): -0.097 -0.152 0.508 0.679 1.202 -0.342 RESID 27 (L): -1.888 0.098 -1.399 -0.640 0.701 -0.405 RESID 28 (A): -0.685 -0.164 1.701 0.292 -0.598 0.096 RESID 29 (R): -0.914 -0.068 0.372 -0.467 -0.368 -0.398 RESID 30 (A): 4.415 -0.150 2.248 0.841 -0.319 0.040 RESID 31 (G): -3.311 ----- -0.206 2.793 ----- -0.373 RESID 32 (R): 4.053 0.576 2.307 -2.620 4.815 -1.282 RESID 33 (D): 7.141 -0.113 0.631 1.120 -3.830 1.066 RESID 34 (G): -3.263 ----- 0.939 -0.227 ----- 0.603 RESID 35 (S): 2.123 0.354 -0.665 1.556 0.163 0.222 RESID 36 (F): 0.818 0.032 -2.429 0.882 1.329 0.133 RESID 37 (L): -3.001 -0.097 0.498 -0.342 -0.311 0.148 RESID 38 (V): 1.453 0.185 -1.450 0.400 0.538 0.738 RESID 39 (R): 3.254 0.607 0.446 -0.764 0.554 -0.079 RESID 40 (D): 2.444 -0.048 0.399 1.541 -1.516 0.822 RESID 41 (S): -5.434 -0.182 0.613 -0.200 -0.068 -0.178 RESID 42 (E): 0.905 -0.081 -0.433 0.968 -0.508 0.684 RESID 43 (S): -1.872 0.061 -0.374 0.129 0.398 0.371 RESID 44 (V): 0.070 -0.081 0.516 0.421 -0.342 0.087 RESID 45 (A): 0.481 -0.153 0.017 0.440 -0.667 -0.068 RESID 46 (G): 0.882 ----- -1.933 0.789 ----- 0.153 RESID 47 (A): -4.655 0.504 2.222 -1.032 0.415 -0.017 RESID 48 (F): 0.696 0.120 0.183 -0.073 -0.148 0.408 RESID 49 (A): 5.053 0.085 0.011 0.715 -2.443 0.638 RESID 50 (L): 4.524 -0.374 -0.473 0.151 -2.122 0.650 RESID 51 (C): -0.421 0.465 0.188 -0.023 1.343 0.120 RESID 52 (V): -5.442 -0.344 -0.369 -1.161 0.604 0.776 RESID 53 (L): 4.351 -0.371 0.854 0.573 -1.169 0.405 RESID 54 (Y): 1.888 0.188 1.260 0.366 0.616 0.690 RESID 55 (Q): -0.681 -0.120 0.409 -0.268 -1.359 0.908 RESID 56 (K): -7.467 -0.363 -0.188 0.740 -0.925 0.187 RESID 57 (H): -0.149 0.104 -0.064 -0.762 -0.254 0.345 RESID 58 (V): -2.414 -0.392 0.466 2.376 -1.099 0.436 RESID 59 (H): 6.274 -0.133 0.057 0.829 -0.900 0.732 RESID 60 (T): -4.261 0.098 -0.130 -0.083 0.892 0.211 RESID 61 (Y): -0.452 -0.147 -0.885 -0.797 2.046 0.464 RESID 62 (R): 1.574 0.307 -0.756 -0.503 0.177 0.217 RESID 63 (I): 3.383 -0.241 0.708 -0.349 -0.298 0.646 RESID 64 (L): -2.011 0.150 ----- -0.526 0.193 -0.191 RESID 65 (P): ----- 0.679 0.069 -2.396 0.120 ----- RESID 66 (D): 7.130 0.490 0.801 -1.813 2.760 0.255 RESID 67 (G): -1.988 ----- 1.253 0.323 ----- 0.144 RESID 68 (E): 1.355 0.071 0.032 -0.290 0.925 -0.011 RESID 69 (D): -4.670 -0.091 0.538 1.850 -1.082 -0.296 RESID 70 (F): -0.012 -0.048 1.240 1.262 -0.505 0.358 RESID 71 (L): -0.867 0.253 -0.001 -0.488 3.646 0.426 RESID 72 (A): -6.952 0.429 0.852 1.050 2.665 -0.577 RESID 73 (V): -1.308 -0.139 -1.243 0.521 0.776 1.063 RESID 74 (Q): 0.770 0.058 -0.362 0.094 2.785 0.215 RESID 75 (T): 2.033 0.032 -0.387 -2.563 0.230 0.336 RESID 76 (S): 1.330 -0.024 1.038 0.995 -0.154 0.017 RESID 77 (Q): -0.492 -0.092 -0.633 -0.060 -0.398 0.037 RESID 78 (G): -1.591 ----- -0.564 -0.026 ----- -0.034 RESID 79 (V): -1.966 0.213 ----- -0.702 0.739 -0.201 RESID 80 (P): ----- -0.070 0.289 0.836 0.007 ----- RESID 81 (V): -1.846 0.039 -0.276 0.139 0.881 -0.004 RESID 82 (R): -4.369 0.019 -0.433 0.531 0.786 -0.542 RESID 83 (R): -3.111 0.361 0.887 -0.192 1.645 -0.070 RESID 84 (F): -0.564 0.068 -0.970 0.024 1.938 0.700 RESID 85 (Q): 0.268 -0.265 0.297 -0.012 1.329 0.615 RESID 86 (T): -4.178 0.338 0.343 -1.075 2.335 -0.352 RESID 87 (L): 0.499 -0.129 -0.251 -0.198 1.627 0.488 RESID 88 (G): -0.717 ----- 0.371 0.319 ----- 0.280 RESID 89 (E): 0.774 -0.065 -0.789 0.549 1.881 0.150 RESID 90 (L): 2.183 0.559 -0.683 1.857 0.759 0.060 RESID 91 (I): 1.805 -0.426 -0.449 -0.513 -0.782 0.510 RESID 92 (G): -4.859 ----- 0.810 -0.046 ----- 0.069 RESID 93 (L): 1.475 -0.207 0.308 0.489 -1.892 -0.164 RESID 94 (Y): -4.261 -0.166 -1.640 2.474 -0.315 -0.340 RESID 95 (A): 4.305 -0.063 0.502 1.401 0.274 0.008 RESID 96 (Q): -1.016 -0.125 ----- 0.886 -0.857 0.438 RESID 97 (P): ----- 0.050 0.900 -1.852 1.468 ----- RESID 98 (N): -7.547 -0.060 0.929 1.020 -2.456 0.334 RESID 99 (Q): 1.412 0.364 1.826 -1.550 0.663 0.641 RESID 100 (G): 0.183 ----- 1.294 0.399 ----- 0.132 RESID 101 (L): -2.749 -0.075 -0.370 -1.075 0.277 0.683 RESID 102 (V): -10.506 -0.294 -2.306 -1.492 -1.343 -1.316 RESID 103 (C): -0.510 -0.106 -3.043 -0.543 2.362 -0.856 RESID 104 (A): -2.346 0.382 0.514 -0.895 1.031 0.266 RESID 105 (L): -2.887 -0.284 -1.137 -0.627 -3.158 -0.476 RESID 106 (L): -3.321 -0.116 1.407 0.413 1.564 -0.612 RESID 107 (L): -0.167 0.118 ----- 0.022 0.282 -0.178 RESID 108 (P): ----- -0.589 0.486 0.516 0.939 ----- DATA CS_STAT_INFO N RMS: 3.585 ppm Count: 94 Average Difference: 0.365 +/- 3.586 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 90 Average Difference: -0.003 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 95 Average Difference: -0.133 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 99 Average Difference: -0.059 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 91 Average Difference: -0.229 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 94 Average Difference: -0.136 +/- 0.511 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 173.828 1.172 RESID 10 (H): CA 55.900 55.900 55.576 0.324 RESID 10 (H): CB 29.900 29.900 29.863 0.037 RESID 11 (M): N 120.400 120.400 123.050 -2.650 RESID 11 (M): HA 4.000 4.000 4.377 -0.377 RESID 11 (M): C 177.500 177.500 175.915 1.585 RESID 11 (M): CA 54.100 54.100 54.601 -0.501 RESID 11 (M): CB 31.500 31.500 31.189 0.311 RESID 11 (M): H 7.800 7.800 8.415 -0.615 RESID 12 (S): N 118.600 118.600 119.133 -0.533 RESID 12 (S): HA 3.860 3.860 4.041 -0.181 RESID 12 (S): C 173.900 173.900 174.182 -0.282 RESID 12 (S): CA 61.200 61.200 56.532 4.668 RESID 12 (S): CB 62.500 62.500 62.698 -0.198 RESID 12 (S): H 8.520 8.520 7.884 0.636 RESID 13 (W): N 113.400 113.400 124.079 -10.679 RESID 13 (W): HA 4.890 4.890 4.486 0.404 RESID 13 (W): C 176.000 176.000 175.962 0.038 RESID 13 (W): CA 53.800 53.800 57.051 -3.251 RESID 13 (W): CB 30.100 30.100 29.575 0.526 RESID 13 (W): H 6.180 6.180 6.898 -0.718 RESID 14 (Y): N 123.200 123.200 123.572 -0.372 RESID 14 (Y): HA 5.570 5.570 4.662 0.908 RESID 14 (Y): C 174.700 174.700 174.027 0.673 RESID 14 (Y): CA 56.000 56.000 58.424 -2.424 RESID 14 (Y): CB 37.900 37.900 38.340 -0.440 RESID 14 (Y): H 7.430 7.430 7.590 -0.160 RESID 15 (H): N 126.900 126.900 126.904 -0.004 RESID 15 (H): HA 4.550 4.550 4.672 -0.122 RESID 15 (H): C 173.300 173.300 173.940 -0.640 RESID 15 (H): CA 53.100 53.100 54.472 -1.372 RESID 15 (H): CB 30.400 30.400 31.371 -0.971 RESID 15 (H): H 8.680 8.680 8.407 0.273 RESID 16 (R): N 122.500 122.500 125.587 -3.087 RESID 16 (R): HA 3.950 3.950 3.965 -0.015 RESID 16 (R): C 176.100 176.100 176.356 -0.256 RESID 16 (R): CA 57.300 57.300 57.978 -0.679 RESID 16 (R): CB 30.100 30.100 30.571 -0.471 RESID 16 (R): H 7.740 7.740 7.795 -0.055 RESID 17 (D): N 119.100 119.100 118.343 0.757 RESID 17 (D): HA 4.520 4.520 4.309 0.211 RESID 17 (D): C 174.900 174.900 174.749 0.151 RESID 17 (D): CA 54.800 54.800 55.699 -0.899 RESID 17 (D): CB 39.900 39.900 40.350 -0.450 RESID 17 (D): H 8.900 8.900 8.711 0.189 RESID 18 (L): N 121.000 121.000 122.451 -1.451 RESID 18 (L): HA 4.510 4.510 4.493 0.017 RESID 18 (L): C 176.300 176.300 175.884 0.416 RESID 18 (L): CA 54.500 54.500 54.802 -0.302 RESID 18 (L): CB 44.800 44.800 42.761 2.039 RESID 18 (L): H 7.280 7.280 7.406 -0.126 RESID 19 (S): N 123.400 123.400 119.086 4.314 RESID 19 (S): HA 4.440 4.440 4.633 -0.193 RESID 19 (S): C 173.900 173.900 175.638 -1.738 RESID 19 (S): CA 57.700 57.700 57.486 0.214 RESID 19 (S): CB 65.200 65.200 64.622 0.578 RESID 19 (S): H 8.650 8.650 8.508 0.142 RESID 20 (R): N 121.700 121.700 123.000 -1.300 RESID 20 (R): HA 3.710 3.710 3.958 -0.248 RESID 20 (R): C 178.200 178.200 178.130 0.070 RESID 20 (R): CA 60.600 60.600 59.760 0.840 RESID 20 (R): CB 30.100 30.100 29.616 0.484 RESID 20 (R): H 8.970 8.970 8.845 0.125 RESID 21 (A): N 119.900 119.900 123.085 -3.185 RESID 21 (A): HA 4.040 4.040 4.333 -0.293 RESID 21 (A): C 180.600 180.600 180.285 0.315 RESID 21 (A): CA 55.200 55.200 54.941 0.259 RESID 21 (A): CB 18.300 18.300 18.042 0.258 RESID 21 (A): H 8.670 8.670 8.546 0.124 RESID 22 (A): N 121.000 121.000 120.735 0.265 RESID 22 (A): HA 4.130 4.130 4.140 -0.010 RESID 22 (A): C 180.900 180.900 179.627 1.273 RESID 22 (A): CA 54.700 54.700 54.515 0.185 RESID 22 (A): CB 19.000 19.000 18.156 0.844 RESID 22 (A): H 7.890 7.890 8.352 -0.462 RESID 23 (A): N 121.700 121.700 121.949 -0.249 RESID 23 (A): HA 3.880 3.880 4.019 -0.139 RESID 23 (A): C 178.700 178.700 179.881 -1.181 RESID 23 (A): CA 55.100 55.100 55.121 -0.021 RESID 23 (A): CB 19.200 19.200 18.356 0.844 RESID 23 (A): H 8.570 8.570 8.012 0.558 RESID 24 (E): N 116.500 116.500 117.969 -1.469 RESID 24 (E): HA 3.760 3.760 4.000 -0.240 RESID 24 (E): C 178.900 178.900 179.179 -0.279 RESID 24 (E): CA 60.500 60.500 59.062 1.438 RESID 24 (E): CB 28.500 28.500 29.430 -0.930 RESID 24 (E): H 8.200 8.200 8.278 -0.078 RESID 25 (E): N 120.000 120.000 121.068 -1.068 RESID 25 (E): HA 4.060 4.060 4.093 -0.033 RESID 25 (E): C 178.400 178.400 178.785 -0.385 RESID 25 (E): CA 59.400 59.400 58.982 0.418 RESID 25 (E): CB 29.500 29.500 29.288 0.212 RESID 25 (E): H 7.690 7.690 7.733 -0.043 RESID 26 (L): N 120.200 120.200 119.353 0.847 RESID 26 (L): HA 3.910 3.910 4.043 -0.133 RESID 26 (L): C 180.200 180.200 179.356 0.844 RESID 26 (L): CA 58.200 58.200 57.419 0.781 RESID 26 (L): CB 42.400 42.400 41.777 0.623 RESID 26 (L): H 7.840 7.840 7.871 -0.031 RESID 27 (L): N 117.800 117.800 120.240 -2.440 RESID 27 (L): HA 3.980 3.980 3.989 -0.009 RESID 27 (L): C 177.800 177.800 178.921 -1.121 RESID 27 (L): CA 57.600 57.600 57.976 -0.376 RESID 27 (L): CB 41.900 41.900 41.454 0.446 RESID 27 (L): H 7.960 7.960 8.182 -0.223 RESID 28 (A): N 120.600 120.600 119.521 1.079 RESID 28 (A): HA 3.900 3.900 4.120 -0.220 RESID 28 (A): C 180.900 180.900 179.776 1.124 RESID 28 (A): CA 55.200 55.200 54.553 0.647 RESID 28 (A): CB 17.900 17.900 18.493 -0.593 RESID 28 (A): H 8.160 8.160 8.147 0.013 RESID 29 (R): N 116.200 116.200 119.366 -3.166 RESID 29 (R): HA 3.960 3.960 4.136 -0.176 RESID 29 (R): C 178.000 178.000 177.982 0.018 RESID 29 (R): CA 58.600 58.600 58.342 0.258 RESID 29 (R): CB 30.300 30.300 30.099 0.201 RESID 29 (R): H 7.760 7.760 7.913 -0.153 RESID 30 (A): N 123.200 123.200 120.538 2.662 RESID 30 (A): HA 4.200 4.200 4.361 -0.161 RESID 30 (A): C 182.000 182.000 179.517 2.483 RESID 30 (A): CA 54.900 54.900 54.459 0.441 RESID 30 (A): CB 18.700 18.700 18.454 0.246 RESID 30 (A): H 7.580 7.580 8.078 -0.498 RESID 31 (G): N 102.400 102.400 105.506 -3.106 RESID 31 (G): C 174.800 174.800 175.091 -0.291 RESID 31 (G): CA 48.100 48.100 44.601 3.499 RESID 31 (G): H 7.690 7.690 7.797 -0.107 RESID 32 (R): N 121.100 121.100 118.808 2.292 RESID 32 (R): HA 4.460 4.460 4.008 0.452 RESID 32 (R): C 176.500 176.500 174.399 2.101 RESID 32 (R): CA 55.400 55.400 57.616 -2.216 RESID 32 (R): CB 32.600 32.600 29.596 3.005 RESID 32 (R): H 7.040 7.040 8.351 -1.311 RESID 33 (D): N 126.100 126.100 117.678 8.422 RESID 33 (D): HA 4.770 4.770 4.645 0.125 RESID 33 (D): C 176.800 176.800 175.616 1.184 RESID 33 (D): CA 56.000 56.000 54.808 1.192 RESID 33 (D): CB 41.000 41.000 42.192 -1.192 RESID 33 (D): H 9.110 9.110 7.592 1.518 RESID 34 (G): N 109.400 109.400 112.226 -2.826 RESID 34 (G): C 175.800 175.800 174.546 1.254 RESID 34 (G): CA 46.000 46.000 46.089 -0.089 RESID 34 (G): H 9.440 9.440 8.152 1.288 RESID 35 (S): N 120.400 120.400 115.857 4.543 RESID 35 (S): HA 5.990 5.990 5.404 0.586 RESID 35 (S): C 173.400 173.400 173.968 -0.568 RESID 35 (S): CA 59.800 59.800 57.415 2.385 RESID 35 (S): CB 63.700 63.700 63.967 -0.267 RESID 35 (S): H 8.050 8.050 7.464 0.586 RESID 36 (F): N 122.000 122.000 119.904 2.096 RESID 36 (F): HA 6.040 6.040 5.851 0.189 RESID 36 (F): C 170.900 170.900 173.694 -2.794 RESID 36 (F): CA 56.300 56.300 55.451 0.849 RESID 36 (F): CB 44.400 44.400 43.064 1.336 RESID 36 (F): H 8.730 8.730 8.312 0.418 RESID 37 (L): N 112.500 112.500 116.238 -3.738 RESID 37 (L): HA 5.050 5.050 5.233 -0.183 RESID 37 (L): C 175.100 175.100 174.830 0.270 RESID 37 (L): CA 54.500 54.500 53.702 0.798 RESID 37 (L): CB 45.200 45.200 45.315 -0.115 RESID 37 (L): H 9.000 9.000 9.054 -0.054 RESID 38 (V): N 120.200 120.200 118.572 1.628 RESID 38 (V): HA 5.480 5.480 5.316 0.164 RESID 38 (V): C 173.600 173.600 176.011 -2.411 RESID 38 (V): CA 61.200 61.200 60.808 0.392 RESID 38 (V): CB 35.200 35.200 34.742 0.459 RESID 38 (V): H 9.830 9.830 8.347 1.483 RESID 39 (R): N 124.000 124.000 120.781 3.219 RESID 39 (R): HA 5.520 5.520 4.905 0.615 RESID 39 (R): C 174.700 174.700 174.426 0.274 RESID 39 (R): CA 52.800 52.800 53.846 -1.046 RESID 39 (R): CB 34.200 34.200 35.224 -1.024 RESID 39 (R): H 9.240 9.240 9.179 0.061 RESID 40 (D): N 122.800 122.800 120.356 2.444 RESID 40 (D): HA 4.950 4.950 4.810 0.140 RESID 40 (D): C 176.500 176.500 176.228 0.272 RESID 40 (D): CA 55.900 55.900 54.173 1.726 RESID 40 (D): CB 40.900 40.900 41.995 -1.095 RESID 40 (D): H 9.060 9.060 8.453 0.607 RESID 41 (S): N 113.600 113.600 119.746 -6.146 RESID 41 (S): HA 4.200 4.200 4.433 -0.233 RESID 41 (S): C 175.700 175.700 175.219 0.481 RESID 41 (S): CA 58.400 58.400 59.279 -0.879 RESID 41 (S): CB 63.900 63.900 63.978 -0.078 RESID 41 (S): H 7.870 7.870 8.055 -0.185 RESID 42 (E): N 127.200 127.200 123.106 4.094 RESID 42 (E): HA 4.390 4.390 4.466 -0.076 RESID 42 (E): C 176.500 176.500 176.102 0.398 RESID 42 (E): CA 57.700 57.700 56.950 0.750 RESID 42 (E): CB 29.500 29.500 29.821 -0.321 RESID 42 (E): H 9.600 9.600 8.694 0.906 RESID 43 (S): N 113.400 113.400 114.652 -1.252 RESID 43 (S): HA 4.590 4.590 4.495 0.095 RESID 43 (S): C 174.000 174.000 173.753 0.247 RESID 43 (S): CA 59.400 59.400 58.227 1.173 RESID 43 (S): CB 65.100 65.100 64.005 1.095 RESID 43 (S): H 8.110 8.110 8.029 0.081 RESID 44 (V): N 123.200 123.200 120.010 3.190 RESID 44 (V): HA 4.140 4.140 4.416 -0.276 RESID 44 (V): C 174.800 174.800 175.927 -1.127 RESID 44 (V): CA 61.700 61.700 61.454 0.246 RESID 44 (V): CB 33.700 33.700 32.379 1.321 RESID 44 (V): H 7.620 7.620 7.898 -0.278 RESID 45 (A): N 130.900 130.900 131.093 -0.193 RESID 45 (A): HA 4.150 4.150 4.011 0.139 RESID 45 (A): C 178.700 178.700 177.770 0.930 RESID 45 (A): CA 53.700 53.700 53.846 -0.146 RESID 45 (A): CB 18.100 18.100 18.253 -0.153 RESID 45 (A): H 8.480 8.480 8.800 -0.320 RESID 46 (G): N 111.400 111.400 107.397 4.003 RESID 46 (G): C 171.700 171.700 173.131 -1.431 RESID 46 (G): CA 45.400 45.400 44.778 0.622 RESID 46 (G): H 8.600 8.600 8.426 0.174 RESID 47 (A): N 117.600 117.600 124.003 -6.403 RESID 47 (A): HA 4.880 4.880 4.684 0.196 RESID 47 (A): C 177.200 177.200 175.275 1.925 RESID 47 (A): CA 49.800 49.800 50.629 -0.829 RESID 47 (A): CB 21.700 21.700 21.949 -0.249 RESID 47 (A): H 7.340 7.340 7.471 -0.131 RESID 48 (F): N 117.100 117.100 116.572 0.528 RESID 48 (F): HA 5.370 5.370 5.390 -0.020 RESID 48 (F): C 174.100 174.100 174.844 -0.744 RESID 48 (F): CA 56.500 56.500 56.450 0.050 RESID 48 (F): CB 43.900 43.900 43.501 0.399 RESID 48 (F): H 9.160 9.160 8.447 0.713 RESID 49 (A): N 125.600 125.600 122.100 3.500 RESID 49 (A): HA 5.190 5.190 5.451 -0.261 RESID 49 (A): C 174.900 174.900 175.256 -0.356 RESID 49 (A): CA 51.200 51.200 50.065 1.135 RESID 49 (A): CB 20.400 20.400 22.485 -2.084 RESID 49 (A): H 9.630 9.630 9.011 0.619 RESID 50 (L): N 127.100 127.100 124.003 3.097 RESID 50 (L): HA 5.070 5.070 5.261 -0.191 RESID 50 (L): C 174.500 174.500 174.798 -0.298 RESID 50 (L): CA 54.000 54.000 54.253 -0.253 RESID 50 (L): CB 43.900 43.900 45.949 -2.049 RESID 50 (L): H 9.350 9.350 8.710 0.640 RESID 51 (C): N 127.300 127.300 128.194 -0.894 RESID 51 (C): HA 5.410 5.410 5.018 0.392 RESID 51 (C): C 173.000 173.000 172.947 0.053 RESID 51 (C): CA 57.200 57.200 56.487 0.713 RESID 51 (C): CB 30.400 30.400 28.894 1.506 RESID 51 (C): H 9.300 9.300 9.167 0.133 RESID 52 (V): N 123.100 123.100 128.292 -5.192 RESID 52 (V): HA 5.160 5.160 4.915 0.244 RESID 52 (V): C 173.800 173.800 173.747 0.053 RESID 52 (V): CA 59.900 59.900 60.628 -0.728 RESID 52 (V): CB 36.300 36.300 35.340 0.960 RESID 52 (V): H 9.460 9.460 8.704 0.756 RESID 53 (L): N 130.700 130.700 127.007 3.693 RESID 53 (L): HA 4.980 4.980 5.568 -0.588 RESID 53 (L): C 175.200 175.200 174.340 0.860 RESID 53 (L): CA 54.000 54.000 52.731 1.269 RESID 53 (L): CB 45.300 45.300 45.481 -0.181 RESID 53 (L): H 9.320 9.320 8.714 0.606 RESID 54 (Y): N 125.700 125.700 123.826 1.874 RESID 54 (Y): HA 4.910 4.910 4.770 0.140 RESID 54 (Y): C 175.400 175.400 174.564 0.836 RESID 54 (Y): CA 58.700 58.700 58.326 0.374 RESID 54 (Y): CB 41.700 41.700 41.256 0.444 RESID 54 (Y): H 9.260 9.260 8.267 0.993 RESID 55 (Q): N 129.900 129.900 128.054 1.846 RESID 55 (Q): HA 3.700 3.700 3.762 -0.062 RESID 55 (Q): C 175.900 175.900 175.024 0.876 RESID 55 (Q): CA 56.700 56.700 56.650 0.050 RESID 55 (Q): CB 25.600 25.600 27.392 -1.792 RESID 55 (Q): H 9.750 9.750 8.842 0.908 RESID 56 (K): N 107.600 107.600 113.919 -6.319 RESID 56 (K): HA 3.440 3.440 3.800 -0.360 RESID 56 (K): C 174.800 174.800 174.987 -0.187 RESID 56 (K): CA 58.400 58.400 57.426 0.974 RESID 56 (K): CB 29.800 29.800 30.719 -0.919 RESID 56 (K): H 8.920 8.920 8.577 0.343 RESID 57 (H): N 118.200 118.200 117.730 0.470 RESID 57 (H): HA 4.900 4.900 4.782 0.118 RESID 57 (H): C 173.400 173.400 173.913 -0.513 RESID 57 (H): CA 54.300 54.300 54.591 -0.291 RESID 57 (H): CB 31.900 31.900 31.401 0.499 RESID 57 (H): H 7.980 7.980 7.860 0.120 RESID 58 (V): N 124.500 124.500 127.087 -2.587 RESID 58 (V): HA 4.340 4.340 4.830 -0.490 RESID 58 (V): C 175.700 175.700 175.455 0.245 RESID 58 (V): CA 63.100 63.100 61.859 1.241 RESID 58 (V): CB 32.000 32.000 31.985 0.015 RESID 58 (V): H 8.800 8.800 8.579 0.221 RESID 59 (H): N 132.200 132.200 128.934 3.266 RESID 59 (H): HA 4.520 4.520 4.779 -0.259 RESID 59 (H): C 174.100 174.100 173.757 0.343 RESID 59 (H): CA 55.700 55.700 54.083 1.617 RESID 59 (H): CB 32.200 32.200 32.986 -0.786 RESID 59 (H): H 9.830 9.830 8.926 0.904 RESID 60 (T): N 119.300 119.300 121.837 -2.537 RESID 60 (T): HA 5.280 5.280 5.033 0.247 RESID 60 (T): C 173.700 173.700 173.172 0.528 RESID 60 (T): CA 62.100 62.100 60.782 1.318 RESID 60 (T): CB 70.300 70.300 70.426 -0.126 RESID 60 (T): H 8.420 8.420 8.245 0.175 RESID 61 (Y): N 127.000 127.000 122.986 4.014 RESID 61 (Y): HA 4.800 4.800 4.745 0.055 RESID 61 (Y): C 175.000 175.000 174.882 0.118 RESID 61 (Y): CA 56.500 56.500 56.411 0.089 RESID 61 (Y): CB 40.900 40.900 42.056 -1.156 RESID 61 (Y): H 9.810 9.810 8.564 1.246 RESID 62 (R): N 124.200 124.200 119.254 4.946 RESID 62 (R): HA 4.710 4.710 5.210 -0.500 RESID 62 (R): C 175.000 175.000 175.512 -0.512 RESID 62 (R): CA 56.900 56.900 55.482 1.418 RESID 62 (R): CB 31.500 31.500 33.079 -1.579 RESID 62 (R): H 9.240 9.240 8.849 0.391 RESID 63 (I): N 124.100 124.100 121.014 3.086 RESID 63 (I): HA 4.760 4.760 4.731 0.029 RESID 63 (I): C 174.900 174.900 174.571 0.329 RESID 63 (I): CA 60.500 60.500 60.995 -0.495 RESID 63 (I): CB 39.600 39.600 40.196 -0.596 RESID 63 (I): H 8.810 8.810 8.252 0.558 RESID 64 (L): N 126.200 126.200 128.704 -2.504 RESID 64 (L): HA 5.200 5.200 5.051 0.149 RESID 64 (L): CA 51.600 51.600 51.988 -0.388 RESID 64 (L): CB 44.200 44.200 42.942 1.258 RESID 64 (L): H 8.660 8.660 8.425 0.235 RESID 65 (P): HA 5.230 5.230 5.203 0.027 RESID 65 (P): C 177.000 177.000 176.694 0.306 RESID 65 (P): CA 62.500 62.500 62.403 0.097 RESID 65 (P): CB 32.300 32.300 32.552 -0.252 RESID 66 (D): N 124.500 124.500 116.752 7.748 RESID 66 (D): HA 4.900 4.900 4.617 0.283 RESID 66 (D): C 177.200 177.200 177.112 0.088 RESID 66 (D): CA 52.600 52.600 54.281 -1.681 RESID 66 (D): CB 43.000 43.000 41.363 1.637 RESID 66 (D): H 8.650 8.650 8.312 0.338 RESID 67 (G): N 108.300 108.300 107.449 0.851 RESID 67 (G): C 174.700 174.700 173.777 0.923 RESID 67 (G): CA 45.900 45.900 45.322 0.578 RESID 67 (G): H 8.420 8.420 8.598 -0.178 RESID 68 (E): N 120.300 120.300 119.667 0.633 RESID 68 (E): HA 4.340 4.340 4.249 0.091 RESID 68 (E): C 176.100 176.100 174.312 1.788 RESID 68 (E): CA 56.800 56.800 54.933 1.867 RESID 68 (E): CB 30.300 30.300 32.007 -1.707 RESID 68 (E): H 8.580 8.580 7.659 0.921 RESID 69 (D): N 115.000 115.000 123.792 -8.792 RESID 69 (D): HA 4.520 4.520 4.527 -0.007 RESID 69 (D): C 175.500 175.500 174.412 1.088 RESID 69 (D): CA 55.900 55.900 54.024 1.876 RESID 69 (D): CB 40.600 40.600 40.338 0.262 RESID 69 (D): H 8.360 8.360 8.372 -0.012 RESID 70 (F): N 117.200 117.200 122.030 -4.830 RESID 70 (F): HA 4.990 4.990 5.074 -0.084 RESID 70 (F): C 175.700 175.700 175.202 0.498 RESID 70 (F): CA 57.600 57.600 55.630 1.970 RESID 70 (F): CB 41.700 41.700 42.133 -0.433 RESID 70 (F): H 8.120 8.120 7.991 0.129 RESID 71 (L): N 120.900 120.900 124.694 -3.794 RESID 71 (L): HA 4.950 4.950 4.797 0.153 RESID 71 (L): C 175.900 175.900 176.170 -0.270 RESID 71 (L): CA 53.900 53.900 54.303 -0.403 RESID 71 (L): CB 45.700 45.700 42.076 3.624 RESID 71 (L): H 9.330 9.330 8.803 0.527 RESID 72 (A): N 121.500 121.500 129.138 -7.638 RESID 72 (A): HA 5.210 5.210 4.744 0.466 RESID 72 (A): C 176.900 176.900 176.144 0.756 RESID 72 (A): CA 51.500 51.500 50.454 1.046 RESID 72 (A): CB 23.000 23.000 20.312 2.688 RESID 72 (A): H 8.670 8.670 8.852 -0.182 RESID 73 (V): N 122.700 122.700 124.890 -2.190 RESID 73 (V): HA 4.580 4.580 4.890 -0.310 RESID 73 (V): C 175.100 175.100 176.584 -1.484 RESID 73 (V): CA 61.800 61.800 60.849 0.951 RESID 73 (V): CB 33.800 33.800 33.875 -0.075 RESID 73 (V): H 9.310 9.310 7.817 1.493 RESID 74 (Q): N 128.600 128.600 125.404 3.196 RESID 74 (Q): HA 4.710 4.710 4.661 0.049 RESID 74 (Q): C 175.900 175.900 174.910 0.990 RESID 74 (Q): CA 55.100 55.100 54.453 0.646 RESID 74 (Q): CB 29.700 29.700 26.919 2.781 RESID 74 (Q): H 9.090 9.090 8.537 0.553 RESID 75 (T): N 117.700 117.700 112.850 4.850 RESID 75 (T): HA 4.490 4.490 3.496 0.994 RESID 75 (T): C 174.700 174.700 174.774 -0.074 RESID 75 (T): CA 62.200 62.200 62.925 -0.725 RESID 75 (T): CB 69.800 69.800 68.825 0.975 RESID 75 (T): H 8.510 8.510 8.186 0.324 RESID 76 (S): N 115.300 115.300 115.196 0.104 RESID 76 (S): HA 4.540 4.540 4.744 -0.204 RESID 76 (S): C 174.200 174.200 174.816 -0.616 RESID 76 (S): CA 58.600 58.600 57.579 1.021 RESID 76 (S): CB 64.200 64.200 65.319 -1.119 RESID 76 (S): H 8.250 8.250 7.890 0.360 RESID 77 (Q): N 120.500 120.500 119.084 1.416 RESID 77 (Q): HA 4.220 4.220 4.399 -0.179 RESID 77 (Q): C 176.900 176.900 176.364 0.536 RESID 77 (Q): CA 57.300 57.300 56.567 0.733 RESID 77 (Q): CB 28.900 28.900 29.144 -0.244 RESID 77 (Q): H 8.510 8.510 8.714 -0.204 RESID 78 (G): N 110.300 110.300 109.032 1.268 RESID 78 (G): C 173.800 173.800 173.156 0.644 RESID 78 (G): CA 45.500 45.500 45.176 0.324 RESID 78 (G): H 8.610 8.610 8.158 0.452 RESID 79 (V): N 119.500 119.500 118.369 1.131 RESID 79 (V): HA 4.550 4.550 4.655 -0.105 RESID 79 (V): CA 59.500 59.500 58.275 1.225 RESID 79 (V): CB 32.800 32.800 32.957 -0.157 RESID 79 (V): H 7.400 7.400 7.565 -0.165 RESID 80 (P): HA 4.420 4.420 4.440 -0.020 RESID 80 (P): C 176.900 176.900 176.819 0.081 RESID 80 (P): CA 63.300 63.300 62.851 0.449 RESID 80 (P): CB 32.300 32.300 31.765 0.535 RESID 81 (V): N 121.600 121.600 123.156 -1.556 RESID 81 (V): HA 4.040 4.040 3.933 0.107 RESID 81 (V): C 175.800 175.800 176.268 -0.468 RESID 81 (V): CA 63.000 63.000 62.502 0.498 RESID 81 (V): CB 32.800 32.800 31.665 1.135 RESID 81 (V): H 8.390 8.390 8.250 0.140 RESID 82 (R): N 125.400 125.400 128.755 -3.355 RESID 82 (R): HA 4.450 4.450 4.283 0.167 RESID 82 (R): C 173.900 173.900 174.485 -0.585 RESID 82 (R): CA 55.000 55.000 54.984 0.015 RESID 82 (R): CB 32.300 32.300 31.192 1.108 RESID 82 (R): H 8.170 8.170 8.550 -0.380 RESID 83 (R): N 121.200 121.200 125.424 -4.224 RESID 83 (R): HA 5.330 5.330 4.615 0.715 RESID 83 (R): C 175.600 175.600 175.246 0.354 RESID 83 (R): CA 54.500 54.500 54.981 -0.481 RESID 83 (R): CB 33.500 33.500 31.003 2.497 RESID 83 (R): H 8.060 8.060 8.206 -0.146 RESID 84 (F): N 118.600 118.600 121.950 -3.350 RESID 84 (F): HA 4.950 4.950 4.795 0.155 RESID 84 (F): C 175.200 175.200 176.803 -1.603 RESID 84 (F): CA 57.100 57.100 56.633 0.467 RESID 84 (F): CB 44.500 44.500 41.156 3.344 RESID 84 (F): H 9.320 9.320 8.375 0.945 RESID 85 (Q): N 120.800 120.800 121.990 -1.190 RESID 85 (Q): HA 4.050 4.050 4.144 -0.094 RESID 85 (Q): C 176.000 176.000 176.086 -0.086 RESID 85 (Q): CA 58.400 58.400 58.202 0.198 RESID 85 (Q): CB 30.300 30.300 29.734 0.566 RESID 85 (Q): H 9.660 9.660 8.917 0.743 RESID 86 (T): N 103.000 103.000 110.048 -7.048 RESID 86 (T): HA 4.810 4.810 4.358 0.452 RESID 86 (T): C 174.500 174.500 173.802 0.698 RESID 86 (T): CA 58.700 58.700 59.900 -1.200 RESID 86 (T): CB 73.400 73.400 70.346 3.054 RESID 86 (T): H 7.260 7.260 7.568 -0.308 RESID 87 (L): N 122.200 122.200 123.554 -1.354 RESID 87 (L): HA 3.830 3.830 3.942 -0.112 RESID 87 (L): C 178.600 178.600 177.824 0.776 RESID 87 (L): CA 57.100 57.100 56.906 0.195 RESID 87 (L): CB 42.400 42.400 41.515 0.885 RESID 87 (L): H 9.150 9.150 8.596 0.554 RESID 88 (G): N 105.200 105.200 106.516 -1.316 RESID 88 (G): C 176.900 176.900 176.123 0.777 RESID 88 (G): CA 47.400 47.400 47.472 -0.072 RESID 88 (G): H 8.870 8.870 7.846 1.024 RESID 89 (E): N 122.000 122.000 121.638 0.362 RESID 89 (E): HA 3.930 3.930 4.076 -0.146 RESID 89 (E): C 177.600 177.600 178.326 -0.726 RESID 89 (E): CA 58.900 58.900 58.407 0.493 RESID 89 (E): CB 31.000 31.000 29.019 1.981 RESID 89 (E): H 7.670 7.670 7.380 0.290 RESID 90 (L): N 122.300 122.300 121.193 1.107 RESID 90 (L): HA 2.430 2.430 1.600 0.830 RESID 90 (L): C 177.200 177.200 177.943 -0.743 RESID 90 (L): CA 58.700 58.700 57.148 1.552 RESID 90 (L): CB 42.100 42.100 41.303 0.797 RESID 90 (L): H 6.880 6.880 7.019 -0.139 RESID 91 (I): N 118.800 118.800 116.486 2.314 RESID 91 (I): HA 3.110 3.110 3.389 -0.279 RESID 91 (I): C 177.700 177.700 178.313 -0.613 RESID 91 (I): CA 61.400 61.400 62.522 -1.122 RESID 91 (I): CB 35.400 35.400 35.669 -0.269 RESID 91 (I): H 7.880 7.880 7.688 0.192 RESID 92 (G): N 103.900 103.900 109.295 -5.395 RESID 92 (G): C 176.400 176.400 175.903 0.497 RESID 92 (G): CA 46.800 46.800 47.158 -0.358 RESID 92 (G): H 7.570 7.570 7.621 -0.051 RESID 93 (L): N 123.200 123.200 120.616 2.584 RESID 93 (L): HA 4.080 4.080 4.302 -0.222 RESID 93 (L): C 179.100 179.100 179.556 -0.456 RESID 93 (L): CA 57.400 57.400 57.089 0.312 RESID 93 (L): CB 40.800 40.800 41.748 -0.949 RESID 93 (L): H 7.360 7.360 7.901 -0.541 RESID 94 (Y): N 114.000 114.000 117.936 -3.936 RESID 94 (Y): HA 4.230 4.230 4.414 -0.184 RESID 94 (Y): C 175.600 175.600 177.496 -1.896 RESID 94 (Y): CA 60.200 60.200 56.865 3.335 RESID 94 (Y): CB 36.600 36.600 36.287 0.313 RESID 94 (Y): H 7.380 7.380 8.130 -0.750 RESID 95 (A): N 123.100 123.100 120.225 2.875 RESID 95 (A): HA 4.360 4.360 4.328 0.032 RESID 95 (A): C 177.300 177.300 177.491 -0.191 RESID 95 (A): CA 53.900 53.900 53.108 0.792 RESID 95 (A): CB 19.000 19.000 18.881 0.118 RESID 95 (A): H 7.330 7.330 7.430 -0.100 RESID 96 (Q): N 116.500 116.500 118.419 -1.919 RESID 96 (Q): HA 4.540 4.540 4.731 -0.191 RESID 96 (Q): CA 53.000 53.000 52.420 0.580 RESID 96 (Q): CB 28.600 28.600 28.662 -0.062 RESID 96 (Q): H 7.620 7.620 7.407 0.213 RESID 97 (P): HA 4.240 4.240 4.331 -0.091 RESID 97 (P): C 176.800 176.800 176.676 0.124 RESID 97 (P): CA 62.800 62.800 62.752 0.048 RESID 97 (P): CB 32.800 32.800 32.380 0.420 RESID 98 (N): N 114.900 114.900 117.336 -2.436 RESID 98 (N): HA 4.480 4.480 4.368 0.112 RESID 98 (N): C 175.100 175.100 174.623 0.477 RESID 98 (N): CA 54.300 54.300 53.833 0.467 RESID 98 (N): CB 36.900 36.900 38.110 -1.210 RESID 98 (N): H 8.960 8.960 8.688 0.272 RESID 99 (Q): N 115.400 115.400 118.438 -3.038 RESID 99 (Q): HA 4.500 4.500 4.333 0.167 RESID 99 (Q): C 176.100 176.100 175.557 0.543 RESID 99 (Q): CA 54.300 54.300 55.560 -1.260 RESID 99 (Q): CB 29.600 29.600 30.649 -1.049 RESID 99 (Q): H 8.610 8.610 8.552 0.058 RESID 100 (G): N 107.400 107.400 106.945 0.455 RESID 100 (G): C 174.600 174.600 173.498 1.102 RESID 100 (G): CA 45.400 45.400 45.098 0.302 RESID 100 (G): H 8.460 8.460 8.011 0.449 RESID 101 (L): N 118.400 118.400 119.073 -0.673 RESID 101 (L): HA 4.380 4.380 4.406 -0.026 RESID 101 (L): C 178.000 178.000 178.430 -0.430 RESID 101 (L): CA 52.900 52.900 54.253 -1.353 RESID 101 (L): CB 42.400 42.400 42.599 -0.199 RESID 101 (L): H 8.020 8.020 7.452 0.568 RESID 102 (V): N 114.700 114.700 118.197 -3.497 RESID 102 (V): HA 3.590 3.590 3.954 -0.364 RESID 102 (V): C 173.600 173.600 176.627 -3.027 RESID 102 (V): CA 63.600 63.600 64.330 -0.730 RESID 102 (V): CB 31.100 31.100 31.863 -0.763 RESID 102 (V): H 7.260 7.260 8.338 -1.078 RESID 103 (C): N 112.400 112.400 119.829 -7.429 RESID 103 (C): HA 4.240 4.240 4.327 -0.087 RESID 103 (C): C 170.600 170.600 173.278 -2.678 RESID 103 (C): CA 56.100 56.100 58.496 -2.396 RESID 103 (C): CB 29.600 29.600 26.000 3.600 RESID 103 (C): H 6.920 6.920 7.858 -0.938 RESID 104 (A): N 119.600 119.600 120.529 -0.929 RESID 104 (A): HA 4.210 4.210 3.955 0.255 RESID 104 (A): C 176.300 176.300 175.570 0.730 RESID 104 (A): CA 51.600 51.600 52.418 -0.818 RESID 104 (A): CB 19.400 19.400 17.889 1.511 RESID 104 (A): H 7.840 7.840 7.575 0.265 RESID 105 (L): N 117.100 117.100 120.978 -3.878 RESID 105 (L): HA 3.780 3.780 4.416 -0.636 RESID 105 (L): C 175.400 175.400 177.387 -1.987 RESID 105 (L): CA 53.600 53.600 54.259 -0.659 RESID 105 (L): CB 37.400 37.400 40.233 -2.833 RESID 105 (L): H 7.610 7.610 8.117 -0.507 RESID 106 (L): N 124.700 124.700 123.835 0.865 RESID 106 (L): HA 4.600 4.600 4.871 -0.271 RESID 106 (L): C 177.600 177.600 177.002 0.598 RESID 106 (L): CA 56.300 56.300 55.623 0.677 RESID 106 (L): CB 46.000 46.000 43.111 2.889 RESID 106 (L): H 8.160 8.160 8.333 -0.173 RESID 107 (L): N 121.400 121.400 121.599 -0.199 RESID 107 (L): HA 5.110 5.110 5.047 0.063 RESID 107 (L): CA 51.700 51.700 52.339 -0.639 RESID 107 (L): CB 44.600 44.600 42.908 1.692 RESID 107 (L): H 7.930 7.930 7.803 0.127 RESID 108 (P): HA 3.430 3.430 3.304 0.126 RESID 108 (P): C 176.500 176.500 177.364 -0.864 RESID 108 (P): CA 62.400 62.400 63.749 -1.349 RESID 108 (P): CB 32.800 32.800 32.102 0.698 N HA C CA CB H RESID 11 (M): -2.650 -0.377 1.585 -0.501 0.311 -0.615 RESID 12 (S): -0.533 -0.181 -0.282 4.668 -0.198 0.636 RESID 13 (W): -10.679 0.404 0.038 -3.251 0.526 -0.718 RESID 14 (Y): -0.372 0.908 0.673 -2.424 -0.440 -0.160 RESID 15 (H): -0.004 -0.122 -0.640 -1.372 -0.971 0.273 RESID 16 (R): -3.087 -0.015 -0.256 -0.679 -0.471 -0.055 RESID 17 (D): 0.757 0.211 0.151 -0.899 -0.450 0.189 RESID 18 (L): -1.451 0.017 0.416 -0.302 2.039 -0.126 RESID 19 (S): 4.314 -0.193 -1.738 0.214 0.578 0.142 RESID 20 (R): -1.300 -0.248 0.070 0.840 0.484 0.125 RESID 21 (A): -3.185 -0.293 0.315 0.259 0.258 0.124 RESID 22 (A): 0.265 -0.010 1.273 0.185 0.844 -0.462 RESID 23 (A): -0.249 -0.139 -1.181 -0.021 0.844 0.558 RESID 24 (E): -1.469 -0.240 -0.279 1.438 -0.930 -0.078 RESID 25 (E): -1.068 -0.033 -0.385 0.418 0.212 -0.043 RESID 26 (L): 0.847 -0.133 0.844 0.781 0.623 -0.031 RESID 27 (L): -2.440 -0.009 -1.121 -0.376 0.446 -0.223 RESID 28 (A): 1.079 -0.220 1.124 0.647 -0.593 0.013 RESID 29 (R): -3.166 -0.176 0.018 0.258 0.201 -0.153 RESID 30 (A): 2.662 -0.161 2.483 0.441 0.246 -0.498 RESID 31 (G): -3.106 ----- -0.291 3.499 ----- -0.107 RESID 32 (R): 2.292 0.452 2.101 -2.216 3.005 -1.311 RESID 33 (D): 8.422 0.125 1.184 1.192 -1.192 1.518 RESID 34 (G): -2.826 ----- 1.254 -0.089 ----- 1.288 RESID 35 (S): 4.543 0.586 -0.568 2.385 -0.267 0.586 RESID 36 (F): 2.096 0.189 -2.794 0.849 1.336 0.418 RESID 37 (L): -3.738 -0.183 0.270 0.798 -0.115 -0.054 RESID 38 (V): 1.628 0.164 -2.411 0.392 0.459 1.483 RESID 39 (R): 3.219 0.615 0.274 -1.046 -1.024 0.061 RESID 40 (D): 2.444 0.140 0.272 1.726 -1.095 0.607 RESID 41 (S): -6.146 -0.233 0.481 -0.879 -0.078 -0.185 RESID 42 (E): 4.094 -0.076 0.398 0.750 -0.321 0.906 RESID 43 (S): -1.252 0.095 0.247 1.173 1.095 0.081 RESID 44 (V): 3.190 -0.276 -1.127 0.246 1.321 -0.278 RESID 45 (A): -0.193 0.139 0.930 -0.146 -0.153 -0.320 RESID 46 (G): 4.003 ----- -1.431 0.622 ----- 0.174 RESID 47 (A): -6.403 0.196 1.925 -0.829 -0.249 -0.131 RESID 48 (F): 0.528 -0.020 -0.744 0.050 0.399 0.713 RESID 49 (A): 3.500 -0.261 -0.356 1.135 -2.084 0.619 RESID 50 (L): 3.097 -0.191 -0.298 -0.253 -2.049 0.640 RESID 51 (C): -0.894 0.392 0.053 0.713 1.506 0.133 RESID 52 (V): -5.192 0.244 0.053 -0.728 0.960 0.756 RESID 53 (L): 3.693 -0.588 0.860 1.269 -0.181 0.606 RESID 54 (Y): 1.874 0.140 0.836 0.374 0.444 0.993 RESID 55 (Q): 1.846 -0.062 0.876 0.050 -1.792 0.908 RESID 56 (K): -6.319 -0.360 -0.187 0.974 -0.919 0.343 RESID 57 (H): 0.470 0.118 -0.513 -0.291 0.499 0.120 RESID 58 (V): -2.587 -0.490 0.245 1.241 0.015 0.221 RESID 59 (H): 3.266 -0.259 0.343 1.617 -0.786 0.904 RESID 60 (T): -2.537 0.247 0.528 1.318 -0.126 0.175 RESID 61 (Y): 4.014 0.055 0.118 0.089 -1.156 1.246 RESID 62 (R): 4.946 -0.500 -0.512 1.418 -1.579 0.391 RESID 63 (I): 3.086 0.029 0.329 -0.495 -0.596 0.558 RESID 64 (L): -2.504 0.149 ----- -0.388 1.258 0.235 RESID 65 (P): ----- 0.027 0.306 0.097 -0.252 ----- RESID 66 (D): 7.748 0.283 0.088 -1.681 1.637 0.338 RESID 67 (G): 0.851 ----- 0.923 0.578 ----- -0.178 RESID 68 (E): 0.633 0.091 1.788 1.867 -1.707 0.921 RESID 69 (D): -8.792 -0.007 1.088 1.876 0.262 -0.012 RESID 70 (F): -4.830 -0.084 0.498 1.970 -0.433 0.129 RESID 71 (L): -3.794 0.153 -0.270 -0.403 3.624 0.527 RESID 72 (A): -7.638 0.466 0.756 1.046 2.688 -0.182 RESID 73 (V): -2.190 -0.310 -1.484 0.951 -0.075 1.493 RESID 74 (Q): 3.196 0.049 0.990 0.646 2.781 0.553 RESID 75 (T): 4.850 0.994 -0.074 -0.725 0.975 0.324 RESID 76 (S): 0.104 -0.204 -0.616 1.021 -1.119 0.360 RESID 77 (Q): 1.416 -0.179 0.536 0.733 -0.244 -0.204 RESID 78 (G): 1.268 ----- 0.644 0.324 ----- 0.452 RESID 79 (V): 1.131 -0.105 ----- 1.225 -0.157 -0.165 RESID 80 (P): ----- -0.020 0.081 0.449 0.535 ----- RESID 81 (V): -1.556 0.107 -0.468 0.498 1.135 0.140 RESID 82 (R): -3.355 0.167 -0.585 0.015 1.108 -0.380 RESID 83 (R): -4.224 0.715 0.354 -0.481 2.497 -0.146 RESID 84 (F): -3.350 0.155 -1.603 0.467 3.344 0.945 RESID 85 (Q): -1.190 -0.094 -0.086 0.198 0.566 0.743 RESID 86 (T): -7.048 0.452 0.698 -1.200 3.054 -0.308 RESID 87 (L): -1.354 -0.112 0.776 0.195 0.885 0.554 RESID 88 (G): -1.316 ----- 0.777 -0.072 ----- 1.024 RESID 89 (E): 0.362 -0.146 -0.726 0.493 1.981 0.290 RESID 90 (L): 1.107 0.830 -0.743 1.552 0.797 -0.139 RESID 91 (I): 2.314 -0.279 -0.613 -1.122 -0.269 0.192 RESID 92 (G): -5.395 ----- 0.497 -0.358 ----- -0.051 RESID 93 (L): 2.584 -0.222 -0.456 0.312 -0.949 -0.541 RESID 94 (Y): -3.936 -0.184 -1.896 3.335 0.313 -0.750 RESID 95 (A): 2.875 0.032 -0.191 0.792 0.118 -0.100 RESID 96 (Q): -1.919 -0.191 ----- 0.580 -0.062 0.213 RESID 97 (P): ----- -0.091 0.124 0.048 0.420 ----- RESID 98 (N): -2.436 0.112 0.477 0.467 -1.210 0.272 RESID 99 (Q): -3.038 0.167 0.543 -1.260 -1.049 0.058 RESID 100 (G): 0.455 ----- 1.102 0.302 ----- 0.449 RESID 101 (L): -0.673 -0.026 -0.430 -1.353 -0.199 0.568 RESID 102 (V): -3.497 -0.364 -3.027 -0.730 -0.763 -1.078 RESID 103 (C): -7.429 -0.087 -2.678 -2.396 3.600 -0.938 RESID 104 (A): -0.929 0.255 0.730 -0.818 1.511 0.265 RESID 105 (L): -3.878 -0.636 -1.987 -0.659 -2.833 -0.507 RESID 106 (L): 0.865 -0.271 0.598 0.677 2.889 -0.173 RESID 107 (L): -0.199 0.063 ----- -0.639 1.692 0.127 RESID 108 (P): ----- 0.126 -0.864 -1.349 0.698 ----- DATA CS_STAT_INFO N RMS: 3.578 ppm Count: 94 Average Difference: 0.547 +/- 3.555 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 90 Average Difference: -0.013 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 95 Average Difference: -0.023 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 99 Average Difference: -0.249 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 91 Average Difference: -0.307 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 94 Average Difference: -0.194 +/- 0.542 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 175.199 -0.199 RESID 10 (H): CA 55.900 55.900 55.762 0.138 RESID 10 (H): CB 29.900 29.900 30.341 -0.441 RESID 11 (M): N 120.400 120.400 122.170 -1.770 RESID 11 (M): HA 4.000 4.000 4.385 -0.385 RESID 11 (M): C 177.500 177.500 175.382 2.118 RESID 11 (M): CA 54.100 54.100 56.644 -2.544 RESID 11 (M): CB 31.500 31.500 33.225 -1.725 RESID 11 (M): H 7.800 7.800 8.722 -0.922 RESID 12 (S): N 118.600 118.600 111.051 7.549 RESID 12 (S): HA 3.860 3.860 4.383 -0.523 RESID 12 (S): C 173.900 173.900 174.007 -0.107 RESID 12 (S): CA 61.200 61.200 57.177 4.023 RESID 12 (S): CB 62.500 62.500 64.207 -1.707 RESID 12 (S): H 8.520 8.520 7.541 0.979 RESID 13 (W): N 113.400 113.400 119.623 -6.223 RESID 13 (W): HA 4.890 4.890 5.054 -0.164 RESID 13 (W): C 176.000 176.000 175.782 0.218 RESID 13 (W): CA 53.800 53.800 56.626 -2.826 RESID 13 (W): CB 30.100 30.100 29.667 0.433 RESID 13 (W): H 6.180 6.180 7.941 -1.761 RESID 14 (Y): N 123.200 123.200 124.147 -0.947 RESID 14 (Y): HA 5.570 5.570 4.724 0.846 RESID 14 (Y): C 174.700 174.700 175.109 -0.409 RESID 14 (Y): CA 56.000 56.000 58.524 -2.524 RESID 14 (Y): CB 37.900 37.900 37.826 0.074 RESID 14 (Y): H 7.430 7.430 6.994 0.436 RESID 15 (H): N 126.900 126.900 128.594 -1.694 RESID 15 (H): HA 4.550 4.550 4.697 -0.147 RESID 15 (H): C 173.300 173.300 174.810 -1.510 RESID 15 (H): CA 53.100 53.100 55.390 -2.290 RESID 15 (H): CB 30.400 30.400 30.789 -0.389 RESID 15 (H): H 8.680 8.680 7.880 0.800 RESID 16 (R): N 122.500 122.500 124.987 -2.487 RESID 16 (R): HA 3.950 3.950 3.844 0.106 RESID 16 (R): C 176.100 176.100 176.010 0.090 RESID 16 (R): CA 57.300 57.300 58.311 -1.011 RESID 16 (R): CB 30.100 30.100 30.575 -0.475 RESID 16 (R): H 7.740 7.740 8.555 -0.815 RESID 17 (D): N 119.100 119.100 118.448 0.652 RESID 17 (D): HA 4.520 4.520 4.655 -0.135 RESID 17 (D): C 174.900 174.900 174.716 0.184 RESID 17 (D): CA 54.800 54.800 53.873 0.927 RESID 17 (D): CB 39.900 39.900 39.925 -0.025 RESID 17 (D): H 8.900 8.900 8.243 0.657 RESID 18 (L): N 121.000 121.000 124.581 -3.581 RESID 18 (L): HA 4.510 4.510 4.680 -0.170 RESID 18 (L): C 176.300 176.300 175.311 0.989 RESID 18 (L): CA 54.500 54.500 54.508 -0.008 RESID 18 (L): CB 44.800 44.800 45.393 -0.593 RESID 18 (L): H 7.280 7.280 7.893 -0.613 RESID 19 (S): N 123.400 123.400 119.267 4.133 RESID 19 (S): HA 4.440 4.440 4.742 -0.302 RESID 19 (S): C 173.900 173.900 174.989 -1.089 RESID 19 (S): CA 57.700 57.700 56.794 0.906 RESID 19 (S): CB 65.200 65.200 65.019 0.181 RESID 19 (S): H 8.650 8.650 8.522 0.128 RESID 20 (R): N 121.700 121.700 123.474 -1.774 RESID 20 (R): HA 3.710 3.710 3.983 -0.273 RESID 20 (R): C 178.200 178.200 178.082 0.118 RESID 20 (R): CA 60.600 60.600 60.197 0.403 RESID 20 (R): CB 30.100 30.100 30.330 -0.230 RESID 20 (R): H 8.970 8.970 8.670 0.300 RESID 21 (A): N 119.900 119.900 121.064 -1.164 RESID 21 (A): HA 4.040 4.040 4.039 0.001 RESID 21 (A): C 180.600 180.600 179.384 1.216 RESID 21 (A): CA 55.200 55.200 55.057 0.143 RESID 21 (A): CB 18.300 18.300 17.729 0.571 RESID 21 (A): H 8.670 8.670 8.616 0.054 RESID 22 (A): N 121.000 121.000 120.376 0.624 RESID 22 (A): HA 4.130 4.130 4.288 -0.158 RESID 22 (A): C 180.900 180.900 179.319 1.581 RESID 22 (A): CA 54.700 54.700 54.188 0.512 RESID 22 (A): CB 19.000 19.000 18.113 0.886 RESID 22 (A): H 7.890 7.890 8.036 -0.146 RESID 23 (A): N 121.700 121.700 122.651 -0.951 RESID 23 (A): HA 3.880 3.880 3.939 -0.059 RESID 23 (A): C 178.700 178.700 179.399 -0.699 RESID 23 (A): CA 55.100 55.100 55.078 0.022 RESID 23 (A): CB 19.200 19.200 18.654 0.546 RESID 23 (A): H 8.570 8.570 7.901 0.669 RESID 24 (E): N 116.500 116.500 117.191 -0.691 RESID 24 (E): HA 3.760 3.760 4.008 -0.248 RESID 24 (E): C 178.900 178.900 178.816 0.084 RESID 24 (E): CA 60.500 60.500 58.934 1.566 RESID 24 (E): CB 28.500 28.500 29.061 -0.561 RESID 24 (E): H 8.200 8.200 8.251 -0.051 RESID 25 (E): N 120.000 120.000 121.087 -1.087 RESID 25 (E): HA 4.060 4.060 4.081 -0.021 RESID 25 (E): C 178.400 178.400 178.952 -0.552 RESID 25 (E): CA 59.400 59.400 59.024 0.376 RESID 25 (E): CB 29.500 29.500 29.546 -0.045 RESID 25 (E): H 7.690 7.690 7.715 -0.025 RESID 26 (L): N 120.200 120.200 119.772 0.428 RESID 26 (L): HA 3.910 3.910 3.971 -0.061 RESID 26 (L): C 180.200 180.200 179.452 0.748 RESID 26 (L): CA 58.200 58.200 57.554 0.645 RESID 26 (L): CB 42.400 42.400 41.613 0.787 RESID 26 (L): H 7.840 7.840 7.997 -0.157 RESID 27 (L): N 117.800 117.800 118.932 -1.132 RESID 27 (L): HA 3.980 3.980 4.014 -0.034 RESID 27 (L): C 177.800 177.800 178.368 -0.568 RESID 27 (L): CA 57.600 57.600 57.468 0.132 RESID 27 (L): CB 41.900 41.900 41.798 0.102 RESID 27 (L): H 7.960 7.960 8.044 -0.084 RESID 28 (A): N 120.600 120.600 119.781 0.819 RESID 28 (A): HA 3.900 3.900 4.069 -0.169 RESID 28 (A): C 180.900 180.900 179.144 1.756 RESID 28 (A): CA 55.200 55.200 54.372 0.828 RESID 28 (A): CB 17.900 17.900 19.026 -1.126 RESID 28 (A): H 8.160 8.160 7.647 0.513 RESID 29 (R): N 116.200 116.200 117.005 -0.805 RESID 29 (R): HA 3.960 3.960 4.309 -0.349 RESID 29 (R): C 178.000 178.000 177.627 0.373 RESID 29 (R): CA 58.600 58.600 57.767 0.833 RESID 29 (R): CB 30.300 30.300 30.479 -0.179 RESID 29 (R): H 7.760 7.760 7.922 -0.162 RESID 30 (A): N 123.200 123.200 120.509 2.691 RESID 30 (A): HA 4.200 4.200 4.303 -0.103 RESID 30 (A): C 182.000 182.000 178.129 3.871 RESID 30 (A): CA 54.900 54.900 53.072 1.828 RESID 30 (A): CB 18.700 18.700 19.651 -0.951 RESID 30 (A): H 7.580 7.580 7.561 0.019 RESID 31 (G): N 102.400 102.400 106.748 -4.348 RESID 31 (G): C 174.800 174.800 174.458 0.342 RESID 31 (G): CA 48.100 48.100 44.930 3.170 RESID 31 (G): H 7.690 7.690 7.575 0.115 RESID 32 (R): N 121.100 121.100 123.443 -2.343 RESID 32 (R): HA 4.460 4.460 4.194 0.266 RESID 32 (R): C 176.500 176.500 175.945 0.555 RESID 32 (R): CA 55.400 55.400 57.949 -2.549 RESID 32 (R): CB 32.600 32.600 31.352 1.248 RESID 32 (R): H 7.040 7.040 8.387 -1.347 RESID 33 (D): N 126.100 126.100 115.064 11.036 RESID 33 (D): HA 4.770 4.770 4.735 0.035 RESID 33 (D): C 176.800 176.800 176.219 0.581 RESID 33 (D): CA 56.000 56.000 54.929 1.071 RESID 33 (D): CB 41.000 41.000 44.411 -3.412 RESID 33 (D): H 9.110 9.110 7.827 1.283 RESID 34 (G): N 109.400 109.400 112.586 -3.186 RESID 34 (G): C 175.800 175.800 174.524 1.276 RESID 34 (G): CA 46.000 46.000 46.005 -0.005 RESID 34 (G): H 9.440 9.440 8.783 0.657 RESID 35 (S): N 120.400 120.400 116.686 3.714 RESID 35 (S): HA 5.990 5.990 5.414 0.576 RESID 35 (S): C 173.400 173.400 173.814 -0.414 RESID 35 (S): CA 59.800 59.800 57.790 2.010 RESID 35 (S): CB 63.700 63.700 64.468 -0.768 RESID 35 (S): H 8.050 8.050 7.793 0.257 RESID 36 (F): N 122.000 122.000 118.578 3.422 RESID 36 (F): HA 6.040 6.040 5.870 0.170 RESID 36 (F): C 170.900 170.900 173.034 -2.134 RESID 36 (F): CA 56.300 56.300 55.821 0.479 RESID 36 (F): CB 44.400 44.400 42.825 1.575 RESID 36 (F): H 8.730 8.730 8.814 -0.084 RESID 37 (L): N 112.500 112.500 115.791 -3.291 RESID 37 (L): HA 5.050 5.050 5.201 -0.151 RESID 37 (L): C 175.100 175.100 175.007 0.093 RESID 37 (L): CA 54.500 54.500 53.905 0.595 RESID 37 (L): CB 45.200 45.200 45.813 -0.613 RESID 37 (L): H 9.000 9.000 8.761 0.239 RESID 38 (V): N 120.200 120.200 119.759 0.441 RESID 38 (V): HA 5.480 5.480 5.585 -0.105 RESID 38 (V): C 173.600 173.600 175.549 -1.949 RESID 38 (V): CA 61.200 61.200 60.965 0.235 RESID 38 (V): CB 35.200 35.200 35.387 -0.187 RESID 38 (V): H 9.830 9.830 8.606 1.224 RESID 39 (R): N 124.000 124.000 121.931 2.069 RESID 39 (R): HA 5.520 5.520 4.532 0.988 RESID 39 (R): C 174.700 174.700 174.172 0.528 RESID 39 (R): CA 52.800 52.800 54.148 -1.348 RESID 39 (R): CB 34.200 34.200 32.458 1.742 RESID 39 (R): H 9.240 9.240 8.979 0.261 RESID 40 (D): N 122.800 122.800 120.023 2.777 RESID 40 (D): HA 4.950 4.950 5.338 -0.388 RESID 40 (D): C 176.500 176.500 175.945 0.555 RESID 40 (D): CA 55.900 55.900 54.430 1.470 RESID 40 (D): CB 40.900 40.900 42.670 -1.770 RESID 40 (D): H 9.060 9.060 8.501 0.559 RESID 41 (S): N 113.600 113.600 117.776 -4.176 RESID 41 (S): HA 4.200 4.200 4.360 -0.160 RESID 41 (S): C 175.700 175.700 174.829 0.871 RESID 41 (S): CA 58.400 58.400 58.865 -0.465 RESID 41 (S): CB 63.900 63.900 63.809 0.091 RESID 41 (S): H 7.870 7.870 8.248 -0.378 RESID 42 (E): N 127.200 127.200 122.519 4.681 RESID 42 (E): HA 4.390 4.390 4.479 -0.089 RESID 42 (E): C 176.500 176.500 176.875 -0.375 RESID 42 (E): CA 57.700 57.700 56.985 0.715 RESID 42 (E): CB 29.500 29.500 29.871 -0.371 RESID 42 (E): H 9.600 9.600 8.823 0.777 RESID 43 (S): N 113.400 113.400 115.309 -1.909 RESID 43 (S): HA 4.590 4.590 4.442 0.148 RESID 43 (S): C 174.000 174.000 174.982 -0.982 RESID 43 (S): CA 59.400 59.400 59.630 -0.230 RESID 43 (S): CB 65.100 65.100 64.164 0.936 RESID 43 (S): H 8.110 8.110 7.953 0.157 RESID 44 (V): N 123.200 123.200 121.829 1.371 RESID 44 (V): HA 4.140 4.140 4.110 0.030 RESID 44 (V): C 174.800 174.800 176.059 -1.259 RESID 44 (V): CA 61.700 61.700 61.795 -0.095 RESID 44 (V): CB 33.700 33.700 32.067 1.633 RESID 44 (V): H 7.620 7.620 7.405 0.215 RESID 45 (A): N 130.900 130.900 132.814 -1.914 RESID 45 (A): HA 4.150 4.150 3.966 0.184 RESID 45 (A): C 178.700 178.700 177.302 1.398 RESID 45 (A): CA 53.700 53.700 54.408 -0.708 RESID 45 (A): CB 18.100 18.100 18.162 -0.062 RESID 45 (A): H 8.480 8.480 8.887 -0.407 RESID 46 (G): N 111.400 111.400 105.706 5.694 RESID 46 (G): C 171.700 171.700 173.009 -1.309 RESID 46 (G): CA 45.400 45.400 44.308 1.092 RESID 46 (G): H 8.600 8.600 8.076 0.524 RESID 47 (A): N 117.600 117.600 123.648 -6.048 RESID 47 (A): HA 4.880 4.880 4.812 0.068 RESID 47 (A): C 177.200 177.200 176.243 0.957 RESID 47 (A): CA 49.800 49.800 50.200 -0.401 RESID 47 (A): CB 21.700 21.700 21.302 0.398 RESID 47 (A): H 7.340 7.340 7.856 -0.516 RESID 48 (F): N 117.100 117.100 118.607 -1.507 RESID 48 (F): HA 5.370 5.370 5.289 0.081 RESID 48 (F): C 174.100 174.100 174.592 -0.492 RESID 48 (F): CA 56.500 56.500 56.628 -0.128 RESID 48 (F): CB 43.900 43.900 40.592 3.308 RESID 48 (F): H 9.160 9.160 8.333 0.827 RESID 49 (A): N 125.600 125.600 125.787 -0.187 RESID 49 (A): HA 5.190 5.190 4.996 0.194 RESID 49 (A): C 174.900 174.900 175.361 -0.461 RESID 49 (A): CA 51.200 51.200 50.302 0.898 RESID 49 (A): CB 20.400 20.400 21.457 -1.057 RESID 49 (A): H 9.630 9.630 8.891 0.739 RESID 50 (L): N 127.100 127.100 125.940 1.160 RESID 50 (L): HA 5.070 5.070 5.670 -0.600 RESID 50 (L): C 174.500 174.500 175.278 -0.778 RESID 50 (L): CA 54.000 54.000 53.731 0.269 RESID 50 (L): CB 43.900 43.900 45.136 -1.236 RESID 50 (L): H 9.350 9.350 8.456 0.894 RESID 51 (C): N 127.300 127.300 128.375 -1.075 RESID 51 (C): HA 5.410 5.410 5.374 0.036 RESID 51 (C): C 173.000 173.000 173.664 -0.664 RESID 51 (C): CA 57.200 57.200 57.131 0.069 RESID 51 (C): CB 30.400 30.400 28.201 2.199 RESID 51 (C): H 9.300 9.300 9.029 0.271 RESID 52 (V): N 123.100 123.100 126.139 -3.039 RESID 52 (V): HA 5.160 5.160 5.357 -0.197 RESID 52 (V): C 173.800 173.800 174.388 -0.588 RESID 52 (V): CA 59.900 59.900 61.449 -1.549 RESID 52 (V): CB 36.300 36.300 35.100 1.200 RESID 52 (V): H 9.460 9.460 9.266 0.194 RESID 53 (L): N 130.700 130.700 128.680 2.020 RESID 53 (L): HA 4.980 4.980 5.515 -0.535 RESID 53 (L): C 175.200 175.200 174.617 0.583 RESID 53 (L): CA 54.000 54.000 52.909 1.091 RESID 53 (L): CB 45.300 45.300 45.639 -0.339 RESID 53 (L): H 9.320 9.320 8.682 0.638 RESID 54 (Y): N 125.700 125.700 124.934 0.766 RESID 54 (Y): HA 4.910 4.910 4.862 0.048 RESID 54 (Y): C 175.400 175.400 174.524 0.876 RESID 54 (Y): CA 58.700 58.700 58.029 0.671 RESID 54 (Y): CB 41.700 41.700 40.249 1.450 RESID 54 (Y): H 9.260 9.260 8.240 1.020 RESID 55 (Q): N 129.900 129.900 127.771 2.129 RESID 55 (Q): HA 3.700 3.700 3.811 -0.111 RESID 55 (Q): C 175.900 175.900 175.049 0.851 RESID 55 (Q): CA 56.700 56.700 56.548 0.152 RESID 55 (Q): CB 25.600 25.600 26.436 -0.836 RESID 55 (Q): H 9.750 9.750 8.668 1.082 RESID 56 (K): N 107.600 107.600 116.017 -8.417 RESID 56 (K): HA 3.440 3.440 3.944 -0.504 RESID 56 (K): C 174.800 174.800 174.952 -0.152 RESID 56 (K): CA 58.400 58.400 57.258 1.142 RESID 56 (K): CB 29.800 29.800 31.798 -1.998 RESID 56 (K): H 8.920 8.920 8.449 0.471 RESID 57 (H): N 118.200 118.200 117.815 0.385 RESID 57 (H): HA 4.900 4.900 4.784 0.116 RESID 57 (H): C 173.400 173.400 174.058 -0.658 RESID 57 (H): CA 54.300 54.300 54.311 -0.011 RESID 57 (H): CB 31.900 31.900 30.703 1.197 RESID 57 (H): H 7.980 7.980 7.459 0.521 RESID 58 (V): N 124.500 124.500 128.492 -3.992 RESID 58 (V): HA 4.340 4.340 4.298 0.042 RESID 58 (V): C 175.700 175.700 175.257 0.443 RESID 58 (V): CA 63.100 63.100 62.469 0.631 RESID 58 (V): CB 32.000 32.000 32.561 -0.561 RESID 58 (V): H 8.800 8.800 8.543 0.257 RESID 59 (H): N 132.200 132.200 128.195 4.005 RESID 59 (H): HA 4.520 4.520 4.832 -0.312 RESID 59 (H): C 174.100 174.100 173.532 0.568 RESID 59 (H): CA 55.700 55.700 55.129 0.571 RESID 59 (H): CB 32.200 32.200 33.745 -1.545 RESID 59 (H): H 9.830 9.830 8.758 1.072 RESID 60 (T): N 119.300 119.300 117.370 1.930 RESID 60 (T): HA 5.280 5.280 5.131 0.149 RESID 60 (T): C 173.700 173.700 173.723 -0.023 RESID 60 (T): CA 62.100 62.100 60.740 1.360 RESID 60 (T): CB 70.300 70.300 70.420 -0.120 RESID 60 (T): H 8.420 8.420 7.842 0.578 RESID 61 (Y): N 127.000 127.000 124.509 2.491 RESID 61 (Y): HA 4.800 4.800 4.885 -0.085 RESID 61 (Y): C 175.000 175.000 175.528 -0.528 RESID 61 (Y): CA 56.500 56.500 56.844 -0.345 RESID 61 (Y): CB 40.900 40.900 38.985 1.915 RESID 61 (Y): H 9.810 9.810 9.061 0.749 RESID 62 (R): N 124.200 124.200 124.519 -0.319 RESID 62 (R): HA 4.710 4.710 4.714 -0.004 RESID 62 (R): C 175.000 175.000 175.520 -0.520 RESID 62 (R): CA 56.900 56.900 55.402 1.498 RESID 62 (R): CB 31.500 31.500 29.280 2.220 RESID 62 (R): H 9.240 9.240 8.692 0.548 RESID 63 (I): N 124.100 124.100 125.983 -1.883 RESID 63 (I): HA 4.760 4.760 4.183 0.577 RESID 63 (I): C 174.900 174.900 175.199 -0.299 RESID 63 (I): CA 60.500 60.500 62.074 -1.574 RESID 63 (I): CB 39.600 39.600 38.330 1.270 RESID 63 (I): H 8.810 8.810 8.066 0.744 RESID 64 (L): N 126.200 126.200 130.224 -4.024 RESID 64 (L): HA 5.200 5.200 4.933 0.267 RESID 64 (L): CA 51.600 51.600 52.075 -0.475 RESID 64 (L): CB 44.200 44.200 41.944 2.256 RESID 64 (L): H 8.660 8.660 8.486 0.174 RESID 65 (P): HA 5.230 5.230 4.344 0.886 RESID 65 (P): C 177.000 177.000 177.413 -0.413 RESID 65 (P): CA 62.500 62.500 65.262 -2.762 RESID 65 (P): CB 32.300 32.300 32.240 0.060 RESID 66 (D): N 124.500 124.500 116.012 8.488 RESID 66 (D): HA 4.900 4.900 4.412 0.488 RESID 66 (D): C 177.200 177.200 176.034 1.166 RESID 66 (D): CA 52.600 52.600 55.140 -2.540 RESID 66 (D): CB 43.000 43.000 38.949 4.051 RESID 66 (D): H 8.650 8.650 8.289 0.361 RESID 67 (G): N 108.300 108.300 109.334 -1.034 RESID 67 (G): C 174.700 174.700 174.457 0.243 RESID 67 (G): CA 45.900 45.900 45.220 0.680 RESID 67 (G): H 8.420 8.420 7.824 0.596 RESID 68 (E): N 120.300 120.300 115.457 4.843 RESID 68 (E): HA 4.340 4.340 3.776 0.564 RESID 68 (E): C 176.100 176.100 175.724 0.376 RESID 68 (E): CA 56.800 56.800 58.385 -1.585 RESID 68 (E): CB 30.300 30.300 27.972 2.328 RESID 68 (E): H 8.580 8.580 8.343 0.237 RESID 69 (D): N 115.000 115.000 117.103 -2.103 RESID 69 (D): HA 4.520 4.520 4.661 -0.141 RESID 69 (D): C 175.500 175.500 175.830 -0.330 RESID 69 (D): CA 55.900 55.900 55.384 0.516 RESID 69 (D): CB 40.600 40.600 42.014 -1.414 RESID 69 (D): H 8.360 8.360 8.445 -0.085 RESID 70 (F): N 117.200 117.200 114.474 2.726 RESID 70 (F): HA 4.990 4.990 4.869 0.121 RESID 70 (F): C 175.700 175.700 174.033 1.667 RESID 70 (F): CA 57.600 57.600 55.085 2.515 RESID 70 (F): CB 41.700 41.700 40.722 0.978 RESID 70 (F): H 8.120 8.120 7.203 0.917 RESID 71 (L): N 120.900 120.900 116.814 4.086 RESID 71 (L): HA 4.950 4.950 4.917 0.033 RESID 71 (L): C 175.900 175.900 175.267 0.633 RESID 71 (L): CA 53.900 53.900 53.671 0.229 RESID 71 (L): CB 45.700 45.700 42.395 3.305 RESID 71 (L): H 9.330 9.330 8.569 0.761 RESID 72 (A): N 121.500 121.500 127.464 -5.964 RESID 72 (A): HA 5.210 5.210 4.725 0.485 RESID 72 (A): C 176.900 176.900 176.082 0.818 RESID 72 (A): CA 51.500 51.500 50.480 1.020 RESID 72 (A): CB 23.000 23.000 20.707 2.293 RESID 72 (A): H 8.670 8.670 8.307 0.363 RESID 73 (V): N 122.700 122.700 123.604 -0.904 RESID 73 (V): HA 4.580 4.580 4.291 0.289 RESID 73 (V): C 175.100 175.100 176.073 -0.973 RESID 73 (V): CA 61.800 61.800 61.791 0.009 RESID 73 (V): CB 33.800 33.800 32.546 1.254 RESID 73 (V): H 9.310 9.310 8.042 1.268 RESID 74 (Q): N 128.600 128.600 127.181 1.419 RESID 74 (Q): HA 4.710 4.710 4.583 0.127 RESID 74 (Q): C 175.900 175.900 176.546 -0.646 RESID 74 (Q): CA 55.100 55.100 55.344 -0.244 RESID 74 (Q): CB 29.700 29.700 27.252 2.449 RESID 74 (Q): H 9.090 9.090 8.830 0.260 RESID 75 (T): N 117.700 117.700 116.404 1.296 RESID 75 (T): HA 4.490 4.490 4.450 0.040 RESID 75 (T): C 174.700 174.700 175.089 -0.389 RESID 75 (T): CA 62.200 62.200 62.823 -0.623 RESID 75 (T): CB 69.800 69.800 69.501 0.299 RESID 75 (T): H 8.510 8.510 8.050 0.460 RESID 76 (S): N 115.300 115.300 115.325 -0.025 RESID 76 (S): HA 4.540 4.540 4.658 -0.118 RESID 76 (S): C 174.200 174.200 172.897 1.303 RESID 76 (S): CA 58.600 58.600 57.892 0.708 RESID 76 (S): CB 64.200 64.200 66.084 -1.884 RESID 76 (S): H 8.250 8.250 8.219 0.031 RESID 77 (Q): N 120.500 120.500 124.383 -3.883 RESID 77 (Q): HA 4.220 4.220 4.175 0.045 RESID 77 (Q): C 176.900 176.900 176.569 0.331 RESID 77 (Q): CA 57.300 57.300 57.150 0.150 RESID 77 (Q): CB 28.900 28.900 28.120 0.780 RESID 77 (Q): H 8.510 8.510 8.845 -0.335 RESID 78 (G): N 110.300 110.300 111.585 -1.285 RESID 78 (G): C 173.800 173.800 173.350 0.450 RESID 78 (G): CA 45.500 45.500 44.947 0.553 RESID 78 (G): H 8.610 8.610 8.652 -0.042 RESID 79 (V): N 119.500 119.500 119.376 0.124 RESID 79 (V): HA 4.550 4.550 4.648 -0.098 RESID 79 (V): CA 59.500 59.500 58.485 1.015 RESID 79 (V): CB 32.800 32.800 33.294 -0.494 RESID 79 (V): H 7.400 7.400 7.658 -0.258 RESID 80 (P): HA 4.420 4.420 4.326 0.094 RESID 80 (P): C 176.900 176.900 176.379 0.521 RESID 80 (P): CA 63.300 63.300 63.377 -0.077 RESID 80 (P): CB 32.300 32.300 31.667 0.633 RESID 81 (V): N 121.600 121.600 125.105 -3.505 RESID 81 (V): HA 4.040 4.040 4.029 0.011 RESID 81 (V): C 175.800 175.800 176.069 -0.269 RESID 81 (V): CA 63.000 63.000 62.452 0.548 RESID 81 (V): CB 32.800 32.800 32.996 -0.196 RESID 81 (V): H 8.390 8.390 8.268 0.122 RESID 82 (R): N 125.400 125.400 129.108 -3.708 RESID 82 (R): HA 4.450 4.450 4.481 -0.031 RESID 82 (R): C 173.900 173.900 174.445 -0.545 RESID 82 (R): CA 55.000 55.000 53.729 1.271 RESID 82 (R): CB 32.300 32.300 30.441 1.859 RESID 82 (R): H 8.170 8.170 8.627 -0.457 RESID 83 (R): N 121.200 121.200 125.009 -3.809 RESID 83 (R): HA 5.330 5.330 4.605 0.725 RESID 83 (R): C 175.600 175.600 174.144 1.456 RESID 83 (R): CA 54.500 54.500 54.783 -0.283 RESID 83 (R): CB 33.500 33.500 31.913 1.587 RESID 83 (R): H 8.060 8.060 8.358 -0.298 RESID 84 (F): N 118.600 118.600 121.065 -2.465 RESID 84 (F): HA 4.950 4.950 4.722 0.228 RESID 84 (F): C 175.200 175.200 174.411 0.789 RESID 84 (F): CA 57.100 57.100 57.098 0.002 RESID 84 (F): CB 44.500 44.500 42.294 2.206 RESID 84 (F): H 9.320 9.320 8.733 0.587 RESID 85 (Q): N 120.800 120.800 119.652 1.148 RESID 85 (Q): HA 4.050 4.050 4.552 -0.502 RESID 85 (Q): C 176.000 176.000 175.767 0.233 RESID 85 (Q): CA 58.400 58.400 55.310 3.090 RESID 85 (Q): CB 30.300 30.300 30.843 -0.543 RESID 85 (Q): H 9.660 9.660 8.808 0.852 RESID 86 (T): N 103.000 103.000 114.059 -11.059 RESID 86 (T): HA 4.810 4.810 4.518 0.292 RESID 86 (T): C 174.500 174.500 174.423 0.077 RESID 86 (T): CA 58.700 58.700 60.421 -1.721 RESID 86 (T): CB 73.400 73.400 71.216 2.184 RESID 86 (T): H 7.260 7.260 7.546 -0.286 RESID 87 (L): N 122.200 122.200 125.472 -3.272 RESID 87 (L): HA 3.830 3.830 3.941 -0.111 RESID 87 (L): C 178.600 178.600 178.468 0.132 RESID 87 (L): CA 57.100 57.100 57.417 -0.317 RESID 87 (L): CB 42.400 42.400 41.514 0.886 RESID 87 (L): H 9.150 9.150 8.794 0.356 RESID 88 (G): N 105.200 105.200 105.986 -0.786 RESID 88 (G): C 176.900 176.900 176.063 0.837 RESID 88 (G): CA 47.400 47.400 46.994 0.406 RESID 88 (G): H 8.870 8.870 8.690 0.180 RESID 89 (E): N 122.000 122.000 121.975 0.025 RESID 89 (E): HA 3.930 3.930 3.933 -0.003 RESID 89 (E): C 177.600 177.600 178.062 -0.462 RESID 89 (E): CA 58.900 58.900 58.162 0.738 RESID 89 (E): CB 31.000 31.000 29.276 1.724 RESID 89 (E): H 7.670 7.670 7.418 0.252 RESID 90 (L): N 122.300 122.300 121.100 1.200 RESID 90 (L): HA 2.430 2.430 2.404 0.026 RESID 90 (L): C 177.200 177.200 178.017 -0.817 RESID 90 (L): CA 58.700 58.700 57.336 1.364 RESID 90 (L): CB 42.100 42.100 41.453 0.647 RESID 90 (L): H 6.880 6.880 6.852 0.028 RESID 91 (I): N 118.800 118.800 117.040 1.760 RESID 91 (I): HA 3.110 3.110 3.428 -0.318 RESID 91 (I): C 177.700 177.700 178.414 -0.714 RESID 91 (I): CA 61.400 61.400 63.006 -1.606 RESID 91 (I): CB 35.400 35.400 35.934 -0.534 RESID 91 (I): H 7.880 7.880 7.966 -0.086 RESID 92 (G): N 103.900 103.900 107.908 -4.008 RESID 92 (G): C 176.400 176.400 176.604 -0.204 RESID 92 (G): CA 46.800 46.800 46.974 -0.174 RESID 92 (G): H 7.570 7.570 7.764 -0.194 RESID 93 (L): N 123.200 123.200 122.577 0.623 RESID 93 (L): HA 4.080 4.080 4.186 -0.106 RESID 93 (L): C 179.100 179.100 178.672 0.428 RESID 93 (L): CA 57.400 57.400 56.695 0.705 RESID 93 (L): CB 40.800 40.800 42.694 -1.895 RESID 93 (L): H 7.360 7.360 7.576 -0.216 RESID 94 (Y): N 114.000 114.000 116.734 -2.734 RESID 94 (Y): HA 4.230 4.230 4.853 -0.623 RESID 94 (Y): C 175.600 175.600 176.734 -1.134 RESID 94 (Y): CA 60.200 60.200 56.058 4.142 RESID 94 (Y): CB 36.600 36.600 36.612 -0.012 RESID 94 (Y): H 7.380 7.380 8.225 -0.845 RESID 95 (A): N 123.100 123.100 119.639 3.461 RESID 95 (A): HA 4.360 4.360 4.434 -0.074 RESID 95 (A): C 177.300 177.300 176.456 0.844 RESID 95 (A): CA 53.900 53.900 52.059 1.841 RESID 95 (A): CB 19.000 19.000 18.442 0.558 RESID 95 (A): H 7.330 7.330 7.413 -0.083 RESID 96 (Q): N 116.500 116.500 117.556 -1.056 RESID 96 (Q): HA 4.540 4.540 4.676 -0.136 RESID 96 (Q): CA 53.000 53.000 52.076 0.924 RESID 96 (Q): CB 28.600 28.600 28.521 0.079 RESID 96 (Q): H 7.620 7.620 7.170 0.450 RESID 97 (P): HA 4.240 4.240 4.255 -0.015 RESID 97 (P): C 176.800 176.800 175.922 0.878 RESID 97 (P): CA 62.800 62.800 64.145 -1.345 RESID 97 (P): CB 32.800 32.800 31.737 1.063 RESID 98 (N): N 114.900 114.900 121.924 -7.024 RESID 98 (N): HA 4.480 4.480 4.617 -0.137 RESID 98 (N): C 175.100 175.100 174.882 0.218 RESID 98 (N): CA 54.300 54.300 53.542 0.758 RESID 98 (N): CB 36.900 36.900 38.965 -2.065 RESID 98 (N): H 8.960 8.960 8.513 0.447 RESID 99 (Q): N 115.400 115.400 118.529 -3.129 RESID 99 (Q): HA 4.500 4.500 4.199 0.301 RESID 99 (Q): C 176.100 176.100 174.693 1.407 RESID 99 (Q): CA 54.300 54.300 55.668 -1.368 RESID 99 (Q): CB 29.600 29.600 28.729 0.871 RESID 99 (Q): H 8.610 8.610 8.024 0.586 RESID 100 (G): N 107.400 107.400 110.151 -2.751 RESID 100 (G): C 174.600 174.600 173.642 0.958 RESID 100 (G): CA 45.400 45.400 44.870 0.530 RESID 100 (G): H 8.460 8.460 8.285 0.175 RESID 101 (L): N 118.400 118.400 122.105 -3.705 RESID 101 (L): HA 4.380 4.380 4.241 0.139 RESID 101 (L): C 178.000 178.000 178.539 -0.539 RESID 101 (L): CA 52.900 52.900 54.121 -1.222 RESID 101 (L): CB 42.400 42.400 42.457 -0.057 RESID 101 (L): H 8.020 8.020 7.317 0.703 RESID 102 (V): N 114.700 114.700 119.222 -4.522 RESID 102 (V): HA 3.590 3.590 3.770 -0.180 RESID 102 (V): C 173.600 173.600 175.726 -2.126 RESID 102 (V): CA 63.600 63.600 63.913 -0.313 RESID 102 (V): CB 31.100 31.100 32.002 -0.902 RESID 102 (V): H 7.260 7.260 8.482 -1.222 RESID 103 (C): N 112.400 112.400 114.586 -2.186 RESID 103 (C): HA 4.240 4.240 4.285 -0.045 RESID 103 (C): C 170.600 170.600 173.113 -2.513 RESID 103 (C): CA 56.100 56.100 56.561 -0.461 RESID 103 (C): CB 29.600 29.600 29.238 0.363 RESID 103 (C): H 6.920 6.920 7.307 -0.387 RESID 104 (A): N 119.600 119.600 122.032 -2.432 RESID 104 (A): HA 4.210 4.210 4.305 -0.095 RESID 104 (A): C 176.300 176.300 177.224 -0.924 RESID 104 (A): CA 51.600 51.600 51.467 0.133 RESID 104 (A): CB 19.400 19.400 19.716 -0.316 RESID 104 (A): H 7.840 7.840 7.967 -0.127 RESID 105 (L): N 117.100 117.100 121.110 -4.010 RESID 105 (L): HA 3.780 3.780 3.878 -0.098 RESID 105 (L): C 175.400 175.400 176.483 -1.083 RESID 105 (L): CA 53.600 53.600 55.091 -1.491 RESID 105 (L): CB 37.400 37.400 39.533 -2.133 RESID 105 (L): H 7.610 7.610 8.022 -0.412 RESID 106 (L): N 124.700 124.700 126.347 -1.647 RESID 106 (L): HA 4.600 4.600 4.540 0.060 RESID 106 (L): C 177.600 177.600 176.913 0.687 RESID 106 (L): CA 56.300 56.300 55.558 0.742 RESID 106 (L): CB 46.000 46.000 43.443 2.557 RESID 106 (L): H 8.160 8.160 8.520 -0.360 RESID 107 (L): N 121.400 121.400 120.220 1.180 RESID 107 (L): HA 5.110 5.110 4.940 0.170 RESID 107 (L): CA 51.700 51.700 52.015 -0.315 RESID 107 (L): CB 44.600 44.600 42.041 2.559 RESID 107 (L): H 7.930 7.930 7.825 0.105 RESID 108 (P): HA 3.430 3.430 4.170 -0.740 RESID 108 (P): C 176.500 176.500 176.551 -0.051 RESID 108 (P): CA 62.400 62.400 62.262 0.138 RESID 108 (P): CB 32.800 32.800 32.579 0.221 N HA C CA CB H RESID 11 (M): -1.770 -0.385 2.118 -2.544 -1.725 -0.922 RESID 12 (S): 7.549 -0.523 -0.107 4.023 -1.707 0.979 RESID 13 (W): -6.223 -0.164 0.218 -2.826 0.433 -1.761 RESID 14 (Y): -0.947 0.846 -0.409 -2.524 0.074 0.436 RESID 15 (H): -1.694 -0.147 -1.510 -2.290 -0.389 0.800 RESID 16 (R): -2.487 0.106 0.090 -1.011 -0.475 -0.815 RESID 17 (D): 0.652 -0.135 0.184 0.927 -0.025 0.657 RESID 18 (L): -3.581 -0.170 0.989 -0.008 -0.593 -0.613 RESID 19 (S): 4.133 -0.302 -1.089 0.906 0.181 0.128 RESID 20 (R): -1.774 -0.273 0.118 0.403 -0.230 0.300 RESID 21 (A): -1.164 0.001 1.216 0.143 0.571 0.054 RESID 22 (A): 0.624 -0.158 1.581 0.512 0.886 -0.146 RESID 23 (A): -0.951 -0.059 -0.699 0.022 0.546 0.669 RESID 24 (E): -0.691 -0.248 0.084 1.566 -0.561 -0.051 RESID 25 (E): -1.087 -0.021 -0.552 0.376 -0.045 -0.025 RESID 26 (L): 0.428 -0.061 0.748 0.645 0.787 -0.157 RESID 27 (L): -1.132 -0.034 -0.568 0.132 0.102 -0.084 RESID 28 (A): 0.819 -0.169 1.756 0.828 -1.126 0.513 RESID 29 (R): -0.805 -0.349 0.373 0.833 -0.179 -0.162 RESID 30 (A): 2.691 -0.103 3.871 1.828 -0.951 0.019 RESID 31 (G): -4.348 ----- 0.342 3.170 ----- 0.115 RESID 32 (R): -2.343 0.266 0.555 -2.549 1.248 -1.347 RESID 33 (D): 11.036 0.035 0.581 1.071 -3.412 1.283 RESID 34 (G): -3.186 ----- 1.276 -0.005 ----- 0.657 RESID 35 (S): 3.714 0.576 -0.414 2.010 -0.768 0.257 RESID 36 (F): 3.422 0.170 -2.134 0.479 1.575 -0.084 RESID 37 (L): -3.291 -0.151 0.093 0.595 -0.613 0.239 RESID 38 (V): 0.441 -0.105 -1.949 0.235 -0.187 1.224 RESID 39 (R): 2.069 0.988 0.528 -1.348 1.742 0.261 RESID 40 (D): 2.777 -0.388 0.555 1.470 -1.770 0.559 RESID 41 (S): -4.176 -0.160 0.871 -0.465 0.091 -0.378 RESID 42 (E): 4.681 -0.089 -0.375 0.715 -0.371 0.777 RESID 43 (S): -1.909 0.148 -0.982 -0.230 0.936 0.157 RESID 44 (V): 1.371 0.030 -1.259 -0.095 1.633 0.215 RESID 45 (A): -1.914 0.184 1.398 -0.708 -0.062 -0.407 RESID 46 (G): 5.694 ----- -1.309 1.092 ----- 0.524 RESID 47 (A): -6.048 0.068 0.957 -0.401 0.398 -0.516 RESID 48 (F): -1.507 0.081 -0.492 -0.128 3.308 0.827 RESID 49 (A): -0.187 0.194 -0.461 0.898 -1.057 0.739 RESID 50 (L): 1.160 -0.600 -0.778 0.269 -1.236 0.894 RESID 51 (C): -1.075 0.036 -0.664 0.069 2.199 0.271 RESID 52 (V): -3.039 -0.197 -0.588 -1.549 1.200 0.194 RESID 53 (L): 2.020 -0.535 0.583 1.091 -0.339 0.638 RESID 54 (Y): 0.766 0.048 0.876 0.671 1.450 1.020 RESID 55 (Q): 2.129 -0.111 0.851 0.152 -0.836 1.082 RESID 56 (K): -8.417 -0.504 -0.152 1.142 -1.998 0.471 RESID 57 (H): 0.385 0.116 -0.658 -0.011 1.197 0.521 RESID 58 (V): -3.992 0.042 0.443 0.631 -0.561 0.257 RESID 59 (H): 4.005 -0.312 0.568 0.571 -1.545 1.072 RESID 60 (T): 1.930 0.149 -0.023 1.360 -0.120 0.578 RESID 61 (Y): 2.491 -0.085 -0.528 -0.345 1.915 0.749 RESID 62 (R): -0.319 -0.004 -0.520 1.498 2.220 0.548 RESID 63 (I): -1.883 0.577 -0.299 -1.574 1.270 0.744 RESID 64 (L): -4.024 0.267 ----- -0.475 2.256 0.174 RESID 65 (P): ----- 0.886 -0.413 -2.762 0.060 ----- RESID 66 (D): 8.488 0.488 1.166 -2.540 4.051 0.361 RESID 67 (G): -1.034 ----- 0.243 0.680 ----- 0.596 RESID 68 (E): 4.843 0.564 0.376 -1.585 2.328 0.237 RESID 69 (D): -2.103 -0.141 -0.330 0.516 -1.414 -0.085 RESID 70 (F): 2.726 0.121 1.667 2.515 0.978 0.917 RESID 71 (L): 4.086 0.033 0.633 0.229 3.305 0.761 RESID 72 (A): -5.964 0.485 0.818 1.020 2.293 0.363 RESID 73 (V): -0.904 0.289 -0.973 0.009 1.254 1.268 RESID 74 (Q): 1.419 0.127 -0.646 -0.244 2.449 0.260 RESID 75 (T): 1.296 0.040 -0.389 -0.623 0.299 0.460 RESID 76 (S): -0.025 -0.118 1.303 0.708 -1.884 0.031 RESID 77 (Q): -3.883 0.045 0.331 0.150 0.780 -0.335 RESID 78 (G): -1.285 ----- 0.450 0.553 ----- -0.042 RESID 79 (V): 0.124 -0.098 ----- 1.015 -0.494 -0.258 RESID 80 (P): ----- 0.094 0.521 -0.077 0.633 ----- RESID 81 (V): -3.505 0.011 -0.269 0.548 -0.196 0.122 RESID 82 (R): -3.708 -0.031 -0.545 1.271 1.859 -0.457 RESID 83 (R): -3.809 0.725 1.456 -0.283 1.587 -0.298 RESID 84 (F): -2.465 0.228 0.789 0.002 2.206 0.587 RESID 85 (Q): 1.148 -0.502 0.233 3.090 -0.543 0.852 RESID 86 (T): -11.059 0.292 0.077 -1.721 2.184 -0.286 RESID 87 (L): -3.272 -0.111 0.132 -0.317 0.886 0.356 RESID 88 (G): -0.786 ----- 0.837 0.406 ----- 0.180 RESID 89 (E): 0.025 -0.003 -0.462 0.738 1.724 0.252 RESID 90 (L): 1.200 0.026 -0.817 1.364 0.647 0.028 RESID 91 (I): 1.760 -0.318 -0.714 -1.606 -0.534 -0.086 RESID 92 (G): -4.008 ----- -0.204 -0.174 ----- -0.194 RESID 93 (L): 0.623 -0.106 0.428 0.705 -1.895 -0.216 RESID 94 (Y): -2.734 -0.623 -1.134 4.142 -0.012 -0.845 RESID 95 (A): 3.461 -0.074 0.844 1.841 0.558 -0.083 RESID 96 (Q): -1.056 -0.136 ----- 0.924 0.079 0.450 RESID 97 (P): ----- -0.015 0.878 -1.345 1.063 ----- RESID 98 (N): -7.024 -0.137 0.218 0.758 -2.065 0.447 RESID 99 (Q): -3.129 0.301 1.407 -1.368 0.871 0.586 RESID 100 (G): -2.751 ----- 0.958 0.530 ----- 0.175 RESID 101 (L): -3.705 0.139 -0.539 -1.222 -0.057 0.703 RESID 102 (V): -4.522 -0.180 -2.126 -0.313 -0.902 -1.222 RESID 103 (C): -2.186 -0.045 -2.513 -0.461 0.363 -0.387 RESID 104 (A): -2.432 -0.095 -0.924 0.133 -0.316 -0.127 RESID 105 (L): -4.010 -0.098 -1.083 -1.491 -2.133 -0.412 RESID 106 (L): -1.647 0.060 0.687 0.742 2.557 -0.360 RESID 107 (L): 1.180 0.170 ----- -0.315 2.559 0.105 RESID 108 (P): ----- -0.740 -0.051 0.138 0.221 ----- DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 94 Average Difference: 0.634 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 90 Average Difference: 0.001 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 95 Average Difference: -0.078 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 99 Average Difference: -0.178 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 91 Average Difference: -0.332 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 94 Average Difference: -0.197 +/- 0.569 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.527 0.473 RESID 10 (H): CA 55.900 55.900 56.855 -0.955 RESID 10 (H): CB 29.900 29.900 27.776 2.124 RESID 11 (M): N 120.400 120.400 113.671 6.729 RESID 11 (M): HA 4.000 4.000 4.301 -0.301 RESID 11 (M): C 177.500 177.500 175.119 2.381 RESID 11 (M): CA 54.100 54.100 55.599 -1.499 RESID 11 (M): CB 31.500 31.500 30.632 0.868 RESID 11 (M): H 7.800 7.800 7.959 -0.159 RESID 12 (S): N 118.600 118.600 118.204 0.396 RESID 12 (S): HA 3.860 3.860 4.270 -0.410 RESID 12 (S): C 173.900 173.900 175.100 -1.200 RESID 12 (S): CA 61.200 61.200 60.248 0.952 RESID 12 (S): CB 62.500 62.500 63.545 -1.046 RESID 12 (S): H 8.520 8.520 8.032 0.488 RESID 13 (W): N 113.400 113.400 115.252 -1.852 RESID 13 (W): HA 4.890 4.890 4.725 0.165 RESID 13 (W): C 176.000 176.000 174.604 1.396 RESID 13 (W): CA 53.800 53.800 54.926 -1.127 RESID 13 (W): CB 30.100 30.100 29.368 0.732 RESID 13 (W): H 6.180 6.180 7.497 -1.317 RESID 14 (Y): N 123.200 123.200 122.685 0.515 RESID 14 (Y): HA 5.570 5.570 5.623 -0.053 RESID 14 (Y): C 174.700 174.700 174.400 0.300 RESID 14 (Y): CA 56.000 56.000 56.124 -0.124 RESID 14 (Y): CB 37.900 37.900 40.075 -2.175 RESID 14 (Y): H 7.430 7.430 7.280 0.150 RESID 15 (H): N 126.900 126.900 125.315 1.585 RESID 15 (H): HA 4.550 4.550 4.733 -0.183 RESID 15 (H): C 173.300 173.300 175.123 -1.823 RESID 15 (H): CA 53.100 53.100 54.881 -1.781 RESID 15 (H): CB 30.400 30.400 33.720 -3.320 RESID 15 (H): H 8.680 8.680 8.262 0.418 RESID 16 (R): N 122.500 122.500 122.739 -0.239 RESID 16 (R): HA 3.950 3.950 3.846 0.104 RESID 16 (R): C 176.100 176.100 177.168 -1.068 RESID 16 (R): CA 57.300 57.300 60.393 -3.093 RESID 16 (R): CB 30.100 30.100 30.360 -0.260 RESID 16 (R): H 7.740 7.740 8.719 -0.979 RESID 17 (D): N 119.100 119.100 117.377 1.723 RESID 17 (D): HA 4.520 4.520 4.621 -0.101 RESID 17 (D): C 174.900 174.900 176.395 -1.495 RESID 17 (D): CA 54.800 54.800 53.934 0.866 RESID 17 (D): CB 39.900 39.900 41.006 -1.106 RESID 17 (D): H 8.900 8.900 8.208 0.692 RESID 18 (L): N 121.000 121.000 120.750 0.250 RESID 18 (L): HA 4.510 4.510 3.978 0.532 RESID 18 (L): C 176.300 176.300 175.166 1.134 RESID 18 (L): CA 54.500 54.500 54.884 -0.384 RESID 18 (L): CB 44.800 44.800 42.426 2.374 RESID 18 (L): H 7.280 7.280 8.088 -0.808 RESID 19 (S): N 123.400 123.400 118.782 4.618 RESID 19 (S): HA 4.440 4.440 4.387 0.053 RESID 19 (S): C 173.900 173.900 175.855 -1.955 RESID 19 (S): CA 57.700 57.700 57.516 0.184 RESID 19 (S): CB 65.200 65.200 64.088 1.112 RESID 19 (S): H 8.650 8.650 8.455 0.195 RESID 20 (R): N 121.700 121.700 127.288 -5.588 RESID 20 (R): HA 3.710 3.710 4.017 -0.307 RESID 20 (R): C 178.200 178.200 177.769 0.431 RESID 20 (R): CA 60.600 60.600 59.526 1.074 RESID 20 (R): CB 30.100 30.100 30.082 0.018 RESID 20 (R): H 8.970 8.970 8.969 0.001 RESID 21 (A): N 119.900 119.900 122.098 -2.198 RESID 21 (A): HA 4.040 4.040 4.057 -0.017 RESID 21 (A): C 180.600 180.600 179.411 1.189 RESID 21 (A): CA 55.200 55.200 55.016 0.184 RESID 21 (A): CB 18.300 18.300 18.093 0.207 RESID 21 (A): H 8.670 8.670 7.880 0.790 RESID 22 (A): N 121.000 121.000 120.796 0.204 RESID 22 (A): HA 4.130 4.130 4.064 0.066 RESID 22 (A): C 180.900 180.900 179.397 1.503 RESID 22 (A): CA 54.700 54.700 54.420 0.280 RESID 22 (A): CB 19.000 19.000 18.272 0.728 RESID 22 (A): H 7.890 7.890 8.273 -0.383 RESID 23 (A): N 121.700 121.700 121.905 -0.205 RESID 23 (A): HA 3.880 3.880 3.978 -0.098 RESID 23 (A): C 178.700 178.700 179.425 -0.725 RESID 23 (A): CA 55.100 55.100 55.113 -0.013 RESID 23 (A): CB 19.200 19.200 18.121 1.079 RESID 23 (A): H 8.570 8.570 8.128 0.442 RESID 24 (E): N 116.500 116.500 119.379 -2.879 RESID 24 (E): HA 3.760 3.760 3.851 -0.091 RESID 24 (E): C 178.900 178.900 178.417 0.483 RESID 24 (E): CA 60.500 60.500 59.773 0.728 RESID 24 (E): CB 28.500 28.500 29.449 -0.949 RESID 24 (E): H 8.200 8.200 8.185 0.015 RESID 25 (E): N 120.000 120.000 119.915 0.085 RESID 25 (E): HA 4.060 4.060 4.063 -0.003 RESID 25 (E): C 178.400 178.400 179.069 -0.669 RESID 25 (E): CA 59.400 59.400 59.233 0.167 RESID 25 (E): CB 29.500 29.500 29.606 -0.106 RESID 25 (E): H 7.690 7.690 7.523 0.167 RESID 26 (L): N 120.200 120.200 119.451 0.749 RESID 26 (L): HA 3.910 3.910 4.002 -0.092 RESID 26 (L): C 180.200 180.200 179.594 0.606 RESID 26 (L): CA 58.200 58.200 57.529 0.671 RESID 26 (L): CB 42.400 42.400 41.867 0.533 RESID 26 (L): H 7.840 7.840 8.123 -0.283 RESID 27 (L): N 117.800 117.800 119.792 -1.992 RESID 27 (L): HA 3.980 3.980 3.920 0.060 RESID 27 (L): C 177.800 177.800 178.860 -1.060 RESID 27 (L): CA 57.600 57.600 57.979 -0.379 RESID 27 (L): CB 41.900 41.900 41.429 0.471 RESID 27 (L): H 7.960 7.960 7.937 0.023 RESID 28 (A): N 120.600 120.600 120.069 0.531 RESID 28 (A): HA 3.900 3.900 4.057 -0.157 RESID 28 (A): C 180.900 180.900 178.815 2.085 RESID 28 (A): CA 55.200 55.200 54.540 0.660 RESID 28 (A): CB 17.900 17.900 18.512 -0.612 RESID 28 (A): H 8.160 8.160 7.983 0.177 RESID 29 (R): N 116.200 116.200 117.653 -1.453 RESID 29 (R): HA 3.960 3.960 4.175 -0.215 RESID 29 (R): C 178.000 178.000 176.838 1.162 RESID 29 (R): CA 58.600 58.600 58.344 0.256 RESID 29 (R): CB 30.300 30.300 30.647 -0.347 RESID 29 (R): H 7.760 7.760 8.124 -0.364 RESID 30 (A): N 123.200 123.200 119.889 3.311 RESID 30 (A): HA 4.200 4.200 4.360 -0.160 RESID 30 (A): C 182.000 182.000 177.602 4.398 RESID 30 (A): CA 54.900 54.900 53.432 1.468 RESID 30 (A): CB 18.700 18.700 19.736 -1.036 RESID 30 (A): H 7.580 7.580 7.431 0.149 RESID 31 (G): N 102.400 102.400 105.258 -2.858 RESID 31 (G): C 174.800 174.800 173.177 1.623 RESID 31 (G): CA 48.100 48.100 44.493 3.607 RESID 31 (G): H 7.690 7.690 8.105 -0.415 RESID 32 (R): N 121.100 121.100 117.657 3.443 RESID 32 (R): HA 4.460 4.460 4.653 -0.193 RESID 32 (R): C 176.500 176.500 174.860 1.640 RESID 32 (R): CA 55.400 55.400 54.212 1.188 RESID 32 (R): CB 32.600 32.600 32.655 -0.055 RESID 32 (R): H 7.040 7.040 8.109 -1.069 RESID 33 (D): N 126.100 126.100 119.294 6.806 RESID 33 (D): HA 4.770 4.770 4.637 0.133 RESID 33 (D): C 176.800 176.800 177.645 -0.845 RESID 33 (D): CA 56.000 56.000 55.316 0.684 RESID 33 (D): CB 41.000 41.000 40.827 0.173 RESID 33 (D): H 9.110 9.110 8.303 0.807 RESID 34 (G): N 109.400 109.400 112.615 -3.215 RESID 34 (G): C 175.800 175.800 175.108 0.692 RESID 34 (G): CA 46.000 46.000 45.060 0.940 RESID 34 (G): H 9.440 9.440 8.989 0.451 RESID 35 (S): N 120.400 120.400 119.867 0.533 RESID 35 (S): HA 5.990 5.990 5.185 0.805 RESID 35 (S): C 173.400 173.400 173.998 -0.598 RESID 35 (S): CA 59.800 59.800 59.672 0.128 RESID 35 (S): CB 63.700 63.700 62.984 0.716 RESID 35 (S): H 8.050 8.050 7.680 0.370 RESID 36 (F): N 122.000 122.000 122.816 -0.816 RESID 36 (F): HA 6.040 6.040 6.083 -0.043 RESID 36 (F): C 170.900 170.900 173.446 -2.546 RESID 36 (F): CA 56.300 56.300 55.152 1.148 RESID 36 (F): CB 44.400 44.400 43.121 1.279 RESID 36 (F): H 8.730 8.730 8.607 0.123 RESID 37 (L): N 112.500 112.500 115.269 -2.769 RESID 37 (L): HA 5.050 5.050 4.955 0.095 RESID 37 (L): C 175.100 175.100 174.619 0.481 RESID 37 (L): CA 54.500 54.500 54.304 0.196 RESID 37 (L): CB 45.200 45.200 45.113 0.087 RESID 37 (L): H 9.000 9.000 8.396 0.604 RESID 38 (V): N 120.200 120.200 119.145 1.055 RESID 38 (V): HA 5.480 5.480 5.741 -0.261 RESID 38 (V): C 173.600 173.600 175.569 -1.969 RESID 38 (V): CA 61.200 61.200 60.782 0.417 RESID 38 (V): CB 35.200 35.200 36.294 -1.093 RESID 38 (V): H 9.830 9.830 9.003 0.827 RESID 39 (R): N 124.000 124.000 120.972 3.028 RESID 39 (R): HA 5.520 5.520 5.343 0.177 RESID 39 (R): C 174.700 174.700 174.340 0.360 RESID 39 (R): CA 52.800 52.800 53.757 -0.957 RESID 39 (R): CB 34.200 34.200 33.915 0.285 RESID 39 (R): H 9.240 9.240 8.507 0.733 RESID 40 (D): N 122.800 122.800 120.582 2.218 RESID 40 (D): HA 4.950 4.950 5.463 -0.513 RESID 40 (D): C 176.500 176.500 176.414 0.086 RESID 40 (D): CA 55.900 55.900 53.178 2.722 RESID 40 (D): CB 40.900 40.900 42.337 -1.437 RESID 40 (D): H 9.060 9.060 8.184 0.876 RESID 41 (S): N 113.600 113.600 123.862 -10.262 RESID 41 (S): HA 4.200 4.200 4.364 -0.164 RESID 41 (S): C 175.700 175.700 175.108 0.592 RESID 41 (S): CA 58.400 58.400 58.749 -0.349 RESID 41 (S): CB 63.900 63.900 62.619 1.281 RESID 41 (S): H 7.870 7.870 8.581 -0.711 RESID 42 (E): N 127.200 127.200 127.378 -0.178 RESID 42 (E): HA 4.390 4.390 3.905 0.485 RESID 42 (E): C 176.500 176.500 177.817 -1.317 RESID 42 (E): CA 57.700 57.700 59.207 -1.507 RESID 42 (E): CB 29.500 29.500 29.041 0.459 RESID 42 (E): H 9.600 9.600 8.216 1.384 RESID 43 (S): N 113.400 113.400 110.708 2.692 RESID 43 (S): HA 4.590 4.590 4.417 0.173 RESID 43 (S): C 174.000 174.000 175.159 -1.159 RESID 43 (S): CA 59.400 59.400 59.711 -0.311 RESID 43 (S): CB 65.100 65.100 63.292 1.808 RESID 43 (S): H 8.110 8.110 8.028 0.082 RESID 44 (V): N 123.200 123.200 120.621 2.579 RESID 44 (V): HA 4.140 4.140 4.178 -0.038 RESID 44 (V): C 174.800 174.800 175.544 -0.744 RESID 44 (V): CA 61.700 61.700 62.848 -1.148 RESID 44 (V): CB 33.700 33.700 33.140 0.560 RESID 44 (V): H 7.620 7.620 7.394 0.226 RESID 45 (A): N 130.900 130.900 121.873 9.027 RESID 45 (A): HA 4.150 4.150 4.109 0.041 RESID 45 (A): C 178.700 178.700 177.220 1.480 RESID 45 (A): CA 53.700 53.700 52.111 1.589 RESID 45 (A): CB 18.100 18.100 17.726 0.374 RESID 45 (A): H 8.480 8.480 8.180 0.300 RESID 46 (G): N 111.400 111.400 110.904 0.496 RESID 46 (G): C 171.700 171.700 173.053 -1.353 RESID 46 (G): CA 45.400 45.400 45.202 0.198 RESID 46 (G): H 8.600 8.600 8.686 -0.086 RESID 47 (A): N 117.600 117.600 121.046 -3.446 RESID 47 (A): HA 4.880 4.880 4.497 0.383 RESID 47 (A): C 177.200 177.200 174.822 2.378 RESID 47 (A): CA 49.800 49.800 51.258 -1.458 RESID 47 (A): CB 21.700 21.700 22.056 -0.356 RESID 47 (A): H 7.340 7.340 7.516 -0.176 RESID 48 (F): N 117.100 117.100 120.318 -3.218 RESID 48 (F): HA 5.370 5.370 5.730 -0.360 RESID 48 (F): C 174.100 174.100 174.642 -0.542 RESID 48 (F): CA 56.500 56.500 56.087 0.413 RESID 48 (F): CB 43.900 43.900 42.234 1.666 RESID 48 (F): H 9.160 9.160 8.749 0.411 RESID 49 (A): N 125.600 125.600 126.083 -0.483 RESID 49 (A): HA 5.190 5.190 5.128 0.062 RESID 49 (A): C 174.900 174.900 175.386 -0.486 RESID 49 (A): CA 51.200 51.200 50.245 0.955 RESID 49 (A): CB 20.400 20.400 21.071 -0.671 RESID 49 (A): H 9.630 9.630 9.260 0.370 RESID 50 (L): N 127.100 127.100 126.520 0.580 RESID 50 (L): HA 5.070 5.070 5.546 -0.476 RESID 50 (L): C 174.500 174.500 175.556 -1.056 RESID 50 (L): CA 54.000 54.000 53.560 0.440 RESID 50 (L): CB 43.900 43.900 44.500 -0.600 RESID 50 (L): H 9.350 9.350 8.494 0.856 RESID 51 (C): N 127.300 127.300 128.164 -0.864 RESID 51 (C): HA 5.410 5.410 4.878 0.532 RESID 51 (C): C 173.000 173.000 173.455 -0.455 RESID 51 (C): CA 57.200 57.200 57.861 -0.660 RESID 51 (C): CB 30.400 30.400 27.916 2.483 RESID 51 (C): H 9.300 9.300 8.929 0.371 RESID 52 (V): N 123.100 123.100 126.396 -3.296 RESID 52 (V): HA 5.160 5.160 4.732 0.428 RESID 52 (V): C 173.800 173.800 174.624 -0.824 RESID 52 (V): CA 59.900 59.900 61.660 -1.760 RESID 52 (V): CB 36.300 36.300 33.973 2.327 RESID 52 (V): H 9.460 9.460 8.968 0.492 RESID 53 (L): N 130.700 130.700 129.881 0.819 RESID 53 (L): HA 4.980 4.980 4.678 0.302 RESID 53 (L): C 175.200 175.200 174.267 0.933 RESID 53 (L): CA 54.000 54.000 54.933 -0.933 RESID 53 (L): CB 45.300 45.300 43.951 1.349 RESID 53 (L): H 9.320 9.320 8.896 0.424 RESID 54 (Y): N 125.700 125.700 127.629 -1.929 RESID 54 (Y): HA 4.910 4.910 4.854 0.056 RESID 54 (Y): C 175.400 175.400 174.066 1.334 RESID 54 (Y): CA 58.700 58.700 57.682 1.018 RESID 54 (Y): CB 41.700 41.700 40.020 1.680 RESID 54 (Y): H 9.260 9.260 8.669 0.591 RESID 55 (Q): N 129.900 129.900 127.225 2.675 RESID 55 (Q): HA 3.700 3.700 3.806 -0.106 RESID 55 (Q): C 175.900 175.900 175.388 0.512 RESID 55 (Q): CA 56.700 56.700 56.580 0.120 RESID 55 (Q): CB 25.600 25.600 27.164 -1.564 RESID 55 (Q): H 9.750 9.750 8.806 0.944 RESID 56 (K): N 107.600 107.600 113.967 -6.367 RESID 56 (K): HA 3.440 3.440 3.798 -0.358 RESID 56 (K): C 174.800 174.800 175.143 -0.343 RESID 56 (K): CA 58.400 58.400 58.144 0.256 RESID 56 (K): CB 29.800 29.800 31.627 -1.827 RESID 56 (K): H 8.920 8.920 8.603 0.317 RESID 57 (H): N 118.200 118.200 119.147 -0.947 RESID 57 (H): HA 4.900 4.900 4.678 0.222 RESID 57 (H): C 173.400 173.400 174.958 -1.558 RESID 57 (H): CA 54.300 54.300 55.764 -1.464 RESID 57 (H): CB 31.900 31.900 29.390 2.510 RESID 57 (H): H 7.980 7.980 7.741 0.239 RESID 58 (V): N 124.500 124.500 126.144 -1.644 RESID 58 (V): HA 4.340 4.340 4.440 -0.100 RESID 58 (V): C 175.700 175.700 175.418 0.282 RESID 58 (V): CA 63.100 63.100 61.827 1.273 RESID 58 (V): CB 32.000 32.000 32.412 -0.412 RESID 58 (V): H 8.800 8.800 8.216 0.584 RESID 59 (H): N 132.200 132.200 128.032 4.168 RESID 59 (H): HA 4.520 4.520 4.732 -0.212 RESID 59 (H): C 174.100 174.100 174.646 -0.546 RESID 59 (H): CA 55.700 55.700 55.296 0.404 RESID 59 (H): CB 32.200 32.200 30.558 1.642 RESID 59 (H): H 9.830 9.830 9.254 0.576 RESID 60 (T): N 119.300 119.300 114.192 5.108 RESID 60 (T): HA 5.280 5.280 4.995 0.285 RESID 60 (T): C 173.700 173.700 172.858 0.842 RESID 60 (T): CA 62.100 62.100 60.066 2.034 RESID 60 (T): CB 70.300 70.300 70.674 -0.374 RESID 60 (T): H 8.420 8.420 8.149 0.271 RESID 61 (Y): N 127.000 127.000 121.485 5.515 RESID 61 (Y): HA 4.800 4.800 4.839 -0.039 RESID 61 (Y): C 175.000 175.000 175.444 -0.444 RESID 61 (Y): CA 56.500 56.500 56.359 0.140 RESID 61 (Y): CB 40.900 40.900 40.390 0.510 RESID 61 (Y): H 9.810 9.810 8.192 1.618 RESID 62 (R): N 124.200 124.200 124.894 -0.694 RESID 62 (R): HA 4.710 4.710 4.622 0.088 RESID 62 (R): C 175.000 175.000 175.268 -0.268 RESID 62 (R): CA 56.900 56.900 55.482 1.418 RESID 62 (R): CB 31.500 31.500 28.432 3.068 RESID 62 (R): H 9.240 9.240 8.606 0.634 RESID 63 (I): N 124.100 124.100 125.826 -1.726 RESID 63 (I): HA 4.760 4.760 4.104 0.656 RESID 63 (I): C 174.900 174.900 174.608 0.292 RESID 63 (I): CA 60.500 60.500 61.836 -1.335 RESID 63 (I): CB 39.600 39.600 38.854 0.746 RESID 63 (I): H 8.810 8.810 8.506 0.304 RESID 64 (L): N 126.200 126.200 127.501 -1.301 RESID 64 (L): HA 5.200 5.200 4.981 0.219 RESID 64 (L): CA 51.600 51.600 51.904 -0.304 RESID 64 (L): CB 44.200 44.200 43.892 0.308 RESID 64 (L): H 8.660 8.660 8.147 0.513 RESID 65 (P): HA 5.230 5.230 4.663 0.567 RESID 65 (P): C 177.000 177.000 176.272 0.728 RESID 65 (P): CA 62.500 62.500 63.898 -1.398 RESID 65 (P): CB 32.300 32.300 31.714 0.586 RESID 66 (D): N 124.500 124.500 124.860 -0.360 RESID 66 (D): HA 4.900 4.900 4.878 0.022 RESID 66 (D): C 177.200 177.200 175.801 1.399 RESID 66 (D): CA 52.600 52.600 53.610 -1.010 RESID 66 (D): CB 43.000 43.000 42.238 0.762 RESID 66 (D): H 8.650 8.650 8.624 0.026 RESID 67 (G): N 108.300 108.300 108.122 0.178 RESID 67 (G): C 174.700 174.700 174.513 0.187 RESID 67 (G): CA 45.900 45.900 45.705 0.195 RESID 67 (G): H 8.420 8.420 7.592 0.828 RESID 68 (E): N 120.300 120.300 121.285 -0.985 RESID 68 (E): HA 4.340 4.340 4.037 0.303 RESID 68 (E): C 176.100 176.100 176.033 0.067 RESID 68 (E): CA 56.800 56.800 59.283 -2.483 RESID 68 (E): CB 30.300 30.300 29.673 0.627 RESID 68 (E): H 8.580 8.580 8.873 -0.293 RESID 69 (D): N 115.000 115.000 118.222 -3.222 RESID 69 (D): HA 4.520 4.520 4.767 -0.247 RESID 69 (D): C 175.500 175.500 174.441 1.059 RESID 69 (D): CA 55.900 55.900 54.339 1.561 RESID 69 (D): CB 40.600 40.600 42.186 -1.586 RESID 69 (D): H 8.360 8.360 8.345 0.015 RESID 70 (F): N 117.200 117.200 118.092 -0.892 RESID 70 (F): HA 4.990 4.990 5.385 -0.395 RESID 70 (F): C 175.700 175.700 174.148 1.552 RESID 70 (F): CA 57.600 57.600 56.395 1.205 RESID 70 (F): CB 41.700 41.700 42.992 -1.292 RESID 70 (F): H 8.120 8.120 8.293 -0.173 RESID 71 (L): N 120.900 120.900 121.685 -0.785 RESID 71 (L): HA 4.950 4.950 5.152 -0.202 RESID 71 (L): C 175.900 175.900 175.930 -0.030 RESID 71 (L): CA 53.900 53.900 53.964 -0.064 RESID 71 (L): CB 45.700 45.700 44.558 1.142 RESID 71 (L): H 9.330 9.330 8.675 0.655 RESID 72 (A): N 121.500 121.500 123.195 -1.695 RESID 72 (A): HA 5.210 5.210 4.979 0.231 RESID 72 (A): C 176.900 176.900 175.938 0.962 RESID 72 (A): CA 51.500 51.500 50.886 0.614 RESID 72 (A): CB 23.000 23.000 21.945 1.055 RESID 72 (A): H 8.670 8.670 8.707 -0.037 RESID 73 (V): N 122.700 122.700 124.298 -1.598 RESID 73 (V): HA 4.580 4.580 4.317 0.263 RESID 73 (V): C 175.100 175.100 175.714 -0.614 RESID 73 (V): CA 61.800 61.800 61.982 -0.182 RESID 73 (V): CB 33.800 33.800 32.310 1.490 RESID 73 (V): H 9.310 9.310 8.936 0.374 RESID 74 (Q): N 128.600 128.600 127.234 1.366 RESID 74 (Q): HA 4.710 4.710 4.641 0.069 RESID 74 (Q): C 175.900 175.900 175.166 0.734 RESID 74 (Q): CA 55.100 55.100 54.926 0.173 RESID 74 (Q): CB 29.700 29.700 27.788 1.911 RESID 74 (Q): H 9.090 9.090 8.727 0.363 RESID 75 (T): N 117.700 117.700 116.241 1.459 RESID 75 (T): HA 4.490 4.490 4.689 -0.199 RESID 75 (T): C 174.700 174.700 174.027 0.673 RESID 75 (T): CA 62.200 62.200 60.977 1.223 RESID 75 (T): CB 69.800 69.800 69.366 0.434 RESID 75 (T): H 8.510 8.510 7.959 0.551 RESID 76 (S): N 115.300 115.300 118.702 -3.402 RESID 76 (S): HA 4.540 4.540 4.110 0.430 RESID 76 (S): C 174.200 174.200 174.677 -0.477 RESID 76 (S): CA 58.600 58.600 59.934 -1.334 RESID 76 (S): CB 64.200 64.200 62.967 1.233 RESID 76 (S): H 8.250 8.250 8.929 -0.679 RESID 77 (Q): N 120.500 120.500 117.677 2.823 RESID 77 (Q): HA 4.220 4.220 3.883 0.337 RESID 77 (Q): C 176.900 176.900 175.853 1.047 RESID 77 (Q): CA 57.300 57.300 58.281 -0.981 RESID 77 (Q): CB 28.900 28.900 27.161 1.739 RESID 77 (Q): H 8.510 8.510 8.253 0.257 RESID 78 (G): N 110.300 110.300 107.217 3.083 RESID 78 (G): C 173.800 173.800 174.734 -0.934 RESID 78 (G): CA 45.500 45.500 45.143 0.357 RESID 78 (G): H 8.610 8.610 8.177 0.433 RESID 79 (V): N 119.500 119.500 121.513 -2.013 RESID 79 (V): HA 4.550 4.550 4.025 0.525 RESID 79 (V): CA 59.500 59.500 60.335 -0.835 RESID 79 (V): CB 32.800 32.800 32.733 0.067 RESID 79 (V): H 7.400 7.400 7.521 -0.121 RESID 80 (P): HA 4.420 4.420 4.360 0.060 RESID 80 (P): C 176.900 176.900 175.260 1.640 RESID 80 (P): CA 63.300 63.300 63.275 0.025 RESID 80 (P): CB 32.300 32.300 31.567 0.733 RESID 81 (V): N 121.600 121.600 122.835 -1.235 RESID 81 (V): HA 4.040 4.040 4.226 -0.186 RESID 81 (V): C 175.800 175.800 176.236 -0.436 RESID 81 (V): CA 63.000 63.000 61.379 1.621 RESID 81 (V): CB 32.800 32.800 32.959 -0.159 RESID 81 (V): H 8.390 8.390 8.173 0.217 RESID 82 (R): N 125.400 125.400 125.700 -0.300 RESID 82 (R): HA 4.450 4.450 4.424 0.026 RESID 82 (R): C 173.900 173.900 174.657 -0.757 RESID 82 (R): CA 55.000 55.000 54.201 0.799 RESID 82 (R): CB 32.300 32.300 31.533 0.767 RESID 82 (R): H 8.170 8.170 8.432 -0.262 RESID 83 (R): N 121.200 121.200 121.102 0.098 RESID 83 (R): HA 5.330 5.330 5.143 0.187 RESID 83 (R): C 175.600 175.600 175.840 -0.240 RESID 83 (R): CA 54.500 54.500 55.288 -0.788 RESID 83 (R): CB 33.500 33.500 30.002 3.498 RESID 83 (R): H 8.060 8.060 8.230 -0.170 RESID 84 (F): N 118.600 118.600 123.839 -5.239 RESID 84 (F): HA 4.950 4.950 4.831 0.119 RESID 84 (F): C 175.200 175.200 176.543 -1.343 RESID 84 (F): CA 57.100 57.100 57.080 0.020 RESID 84 (F): CB 44.500 44.500 40.991 3.509 RESID 84 (F): H 9.320 9.320 8.444 0.876 RESID 85 (Q): N 120.800 120.800 124.257 -3.457 RESID 85 (Q): HA 4.050 4.050 3.889 0.161 RESID 85 (Q): C 176.000 176.000 175.925 0.075 RESID 85 (Q): CA 58.400 58.400 56.986 1.415 RESID 85 (Q): CB 30.300 30.300 29.742 0.558 RESID 85 (Q): H 9.660 9.660 9.034 0.626 RESID 86 (T): N 103.000 103.000 110.438 -7.438 RESID 86 (T): HA 4.810 4.810 4.364 0.446 RESID 86 (T): C 174.500 174.500 174.261 0.239 RESID 86 (T): CA 58.700 58.700 59.816 -1.116 RESID 86 (T): CB 73.400 73.400 70.046 3.354 RESID 86 (T): H 7.260 7.260 7.452 -0.192 RESID 87 (L): N 122.200 122.200 122.889 -0.689 RESID 87 (L): HA 3.830 3.830 3.918 -0.088 RESID 87 (L): C 178.600 178.600 178.035 0.565 RESID 87 (L): CA 57.100 57.100 57.060 0.040 RESID 87 (L): CB 42.400 42.400 41.749 0.651 RESID 87 (L): H 9.150 9.150 8.541 0.609 RESID 88 (G): N 105.200 105.200 105.606 -0.406 RESID 88 (G): C 176.900 176.900 176.078 0.822 RESID 88 (G): CA 47.400 47.400 47.070 0.330 RESID 88 (G): H 8.870 8.870 7.938 0.932 RESID 89 (E): N 122.000 122.000 121.541 0.459 RESID 89 (E): HA 3.930 3.930 4.161 -0.231 RESID 89 (E): C 177.600 177.600 178.903 -1.303 RESID 89 (E): CA 58.900 58.900 58.706 0.195 RESID 89 (E): CB 31.000 31.000 29.260 1.740 RESID 89 (E): H 7.670 7.670 7.676 -0.006 RESID 90 (L): N 122.300 122.300 120.972 1.328 RESID 90 (L): HA 2.430 2.430 2.824 -0.394 RESID 90 (L): C 177.200 177.200 178.371 -1.171 RESID 90 (L): CA 58.700 58.700 57.385 1.315 RESID 90 (L): CB 42.100 42.100 41.332 0.768 RESID 90 (L): H 6.880 6.880 7.112 -0.232 RESID 91 (I): N 118.800 118.800 117.109 1.691 RESID 91 (I): HA 3.110 3.110 3.752 -0.642 RESID 91 (I): C 177.700 177.700 178.370 -0.670 RESID 91 (I): CA 61.400 61.400 61.938 -0.538 RESID 91 (I): CB 35.400 35.400 36.268 -0.868 RESID 91 (I): H 7.880 7.880 7.564 0.316 RESID 92 (G): N 103.900 103.900 109.084 -5.184 RESID 92 (G): C 176.400 176.400 175.223 1.177 RESID 92 (G): CA 46.800 46.800 46.759 0.041 RESID 92 (G): H 7.570 7.570 7.765 -0.195 RESID 93 (L): N 123.200 123.200 121.700 1.500 RESID 93 (L): HA 4.080 4.080 4.087 -0.007 RESID 93 (L): C 179.100 179.100 179.039 0.061 RESID 93 (L): CA 57.400 57.400 57.576 -0.176 RESID 93 (L): CB 40.800 40.800 42.686 -1.886 RESID 93 (L): H 7.360 7.360 7.590 -0.230 RESID 94 (Y): N 114.000 114.000 116.165 -2.165 RESID 94 (Y): HA 4.230 4.230 4.290 -0.060 RESID 94 (Y): C 175.600 175.600 176.595 -0.995 RESID 94 (Y): CA 60.200 60.200 58.461 1.739 RESID 94 (Y): CB 36.600 36.600 37.302 -0.702 RESID 94 (Y): H 7.380 7.380 7.976 -0.596 RESID 95 (A): N 123.100 123.100 118.822 4.278 RESID 95 (A): HA 4.360 4.360 4.067 0.293 RESID 95 (A): C 177.300 177.300 177.298 0.002 RESID 95 (A): CA 53.900 53.900 52.960 0.940 RESID 95 (A): CB 19.000 19.000 18.618 0.382 RESID 95 (A): H 7.330 7.330 7.280 0.050 RESID 96 (Q): N 116.500 116.500 116.628 -0.128 RESID 96 (Q): HA 4.540 4.540 4.618 -0.078 RESID 96 (Q): CA 53.000 53.000 53.578 -0.578 RESID 96 (Q): CB 28.600 28.600 29.022 -0.422 RESID 96 (Q): H 7.620 7.620 7.387 0.233 RESID 97 (P): HA 4.240 4.240 4.296 -0.056 RESID 97 (P): C 176.800 176.800 177.128 -0.328 RESID 97 (P): CA 62.800 62.800 62.983 -0.183 RESID 97 (P): CB 32.800 32.800 32.020 0.780 RESID 98 (N): N 114.900 114.900 115.498 -0.598 RESID 98 (N): HA 4.480 4.480 4.392 0.088 RESID 98 (N): C 175.100 175.100 173.767 1.333 RESID 98 (N): CA 54.300 54.300 53.950 0.350 RESID 98 (N): CB 36.900 36.900 37.617 -0.717 RESID 98 (N): H 8.960 8.960 8.562 0.398 RESID 99 (Q): N 115.400 115.400 117.217 -1.817 RESID 99 (Q): HA 4.500 4.500 4.259 0.241 RESID 99 (Q): C 176.100 176.100 174.652 1.448 RESID 99 (Q): CA 54.300 54.300 55.568 -1.268 RESID 99 (Q): CB 29.600 29.600 29.323 0.277 RESID 99 (Q): H 8.610 8.610 8.064 0.546 RESID 100 (G): N 107.400 107.400 108.226 -0.826 RESID 100 (G): C 174.600 174.600 172.861 1.739 RESID 100 (G): CA 45.400 45.400 45.060 0.340 RESID 100 (G): H 8.460 8.460 8.067 0.393 RESID 101 (L): N 118.400 118.400 121.992 -3.592 RESID 101 (L): HA 4.380 4.380 4.382 -0.002 RESID 101 (L): C 178.000 178.000 177.372 0.628 RESID 101 (L): CA 52.900 52.900 53.901 -1.001 RESID 101 (L): CB 42.400 42.400 42.303 0.097 RESID 101 (L): H 8.020 8.020 7.576 0.444 RESID 102 (V): N 114.700 114.700 123.264 -8.564 RESID 102 (V): HA 3.590 3.590 3.595 -0.005 RESID 102 (V): C 173.600 173.600 175.477 -1.877 RESID 102 (V): CA 63.600 63.600 64.310 -0.710 RESID 102 (V): CB 31.100 31.100 31.726 -0.626 RESID 102 (V): H 7.260 7.260 8.789 -1.529 RESID 103 (C): N 112.400 112.400 111.278 1.122 RESID 103 (C): HA 4.240 4.240 4.416 -0.176 RESID 103 (C): C 170.600 170.600 173.351 -2.751 RESID 103 (C): CA 56.100 56.100 57.127 -1.027 RESID 103 (C): CB 29.600 29.600 27.974 1.626 RESID 103 (C): H 6.920 6.920 7.713 -0.793 RESID 104 (A): N 119.600 119.600 122.362 -2.762 RESID 104 (A): HA 4.210 4.210 3.919 0.291 RESID 104 (A): C 176.300 176.300 175.798 0.502 RESID 104 (A): CA 51.600 51.600 52.974 -1.374 RESID 104 (A): CB 19.400 19.400 18.209 1.191 RESID 104 (A): H 7.840 7.840 7.484 0.356 RESID 105 (L): N 117.100 117.100 118.975 -1.875 RESID 105 (L): HA 3.780 3.780 4.657 -0.877 RESID 105 (L): C 175.400 175.400 176.039 -0.639 RESID 105 (L): CA 53.600 53.600 54.246 -0.646 RESID 105 (L): CB 37.400 37.400 42.975 -5.575 RESID 105 (L): H 7.610 7.610 8.318 -0.708 RESID 106 (L): N 124.700 124.700 120.750 3.950 RESID 106 (L): HA 4.600 4.600 4.646 -0.046 RESID 106 (L): C 177.600 177.600 175.115 2.485 RESID 106 (L): CA 56.300 56.300 56.072 0.228 RESID 106 (L): CB 46.000 46.000 44.711 1.289 RESID 106 (L): H 8.160 8.160 8.404 -0.244 RESID 107 (L): N 121.400 121.400 123.380 -1.980 RESID 107 (L): HA 5.110 5.110 5.044 0.066 RESID 107 (L): CA 51.700 51.700 51.414 0.286 RESID 107 (L): CB 44.600 44.600 43.465 1.135 RESID 107 (L): H 7.930 7.930 7.900 0.030 RESID 108 (P): HA 3.430 3.430 4.220 -0.790 RESID 108 (P): C 176.500 176.500 176.147 0.353 RESID 108 (P): CA 62.400 62.400 62.173 0.227 RESID 108 (P): CB 32.800 32.800 31.505 1.295 N HA C CA CB H RESID 11 (M): 6.729 -0.301 2.381 -1.499 0.868 -0.159 RESID 12 (S): 0.396 -0.410 -1.200 0.952 -1.046 0.488 RESID 13 (W): -1.852 0.165 1.396 -1.127 0.732 -1.317 RESID 14 (Y): 0.515 -0.053 0.300 -0.124 -2.175 0.150 RESID 15 (H): 1.585 -0.183 -1.823 -1.781 -3.320 0.418 RESID 16 (R): -0.239 0.104 -1.068 -3.093 -0.260 -0.979 RESID 17 (D): 1.723 -0.101 -1.495 0.866 -1.106 0.692 RESID 18 (L): 0.250 0.532 1.134 -0.384 2.374 -0.808 RESID 19 (S): 4.618 0.053 -1.955 0.184 1.112 0.195 RESID 20 (R): -5.588 -0.307 0.431 1.074 0.018 0.001 RESID 21 (A): -2.198 -0.017 1.189 0.184 0.207 0.790 RESID 22 (A): 0.204 0.066 1.503 0.280 0.728 -0.383 RESID 23 (A): -0.205 -0.098 -0.725 -0.013 1.079 0.442 RESID 24 (E): -2.879 -0.091 0.483 0.728 -0.949 0.015 RESID 25 (E): 0.085 -0.003 -0.669 0.167 -0.106 0.167 RESID 26 (L): 0.749 -0.092 0.606 0.671 0.533 -0.283 RESID 27 (L): -1.992 0.060 -1.060 -0.379 0.471 0.023 RESID 28 (A): 0.531 -0.157 2.085 0.660 -0.612 0.177 RESID 29 (R): -1.453 -0.215 1.162 0.256 -0.347 -0.364 RESID 30 (A): 3.311 -0.160 4.398 1.468 -1.036 0.149 RESID 31 (G): -2.858 ----- 1.623 3.607 ----- -0.415 RESID 32 (R): 3.443 -0.193 1.640 1.188 -0.055 -1.069 RESID 33 (D): 6.806 0.133 -0.845 0.684 0.173 0.807 RESID 34 (G): -3.215 ----- 0.692 0.940 ----- 0.451 RESID 35 (S): 0.533 0.805 -0.598 0.128 0.716 0.370 RESID 36 (F): -0.816 -0.043 -2.546 1.148 1.279 0.123 RESID 37 (L): -2.769 0.095 0.481 0.196 0.087 0.604 RESID 38 (V): 1.055 -0.261 -1.969 0.417 -1.093 0.827 RESID 39 (R): 3.028 0.177 0.360 -0.957 0.285 0.733 RESID 40 (D): 2.218 -0.513 0.086 2.722 -1.437 0.876 RESID 41 (S): -10.262 -0.164 0.592 -0.349 1.281 -0.711 RESID 42 (E): -0.178 0.485 -1.317 -1.507 0.459 1.384 RESID 43 (S): 2.692 0.173 -1.159 -0.311 1.808 0.082 RESID 44 (V): 2.579 -0.038 -0.744 -1.148 0.560 0.226 RESID 45 (A): 9.027 0.041 1.480 1.589 0.374 0.300 RESID 46 (G): 0.496 ----- -1.353 0.198 ----- -0.086 RESID 47 (A): -3.446 0.383 2.378 -1.458 -0.356 -0.176 RESID 48 (F): -3.218 -0.360 -0.542 0.413 1.666 0.411 RESID 49 (A): -0.483 0.062 -0.486 0.955 -0.671 0.370 RESID 50 (L): 0.580 -0.476 -1.056 0.440 -0.600 0.856 RESID 51 (C): -0.864 0.532 -0.455 -0.660 2.483 0.371 RESID 52 (V): -3.296 0.428 -0.824 -1.760 2.327 0.492 RESID 53 (L): 0.819 0.302 0.933 -0.933 1.349 0.424 RESID 54 (Y): -1.929 0.056 1.334 1.018 1.680 0.591 RESID 55 (Q): 2.675 -0.106 0.512 0.120 -1.564 0.944 RESID 56 (K): -6.367 -0.358 -0.343 0.256 -1.827 0.317 RESID 57 (H): -0.947 0.222 -1.558 -1.464 2.510 0.239 RESID 58 (V): -1.644 -0.100 0.282 1.273 -0.412 0.584 RESID 59 (H): 4.168 -0.212 -0.546 0.404 1.642 0.576 RESID 60 (T): 5.108 0.285 0.842 2.034 -0.374 0.271 RESID 61 (Y): 5.515 -0.039 -0.444 0.140 0.510 1.618 RESID 62 (R): -0.694 0.088 -0.268 1.418 3.068 0.634 RESID 63 (I): -1.726 0.656 0.292 -1.335 0.746 0.304 RESID 64 (L): -1.301 0.219 ----- -0.304 0.308 0.513 RESID 65 (P): ----- 0.567 0.728 -1.398 0.586 ----- RESID 66 (D): -0.360 0.022 1.399 -1.010 0.762 0.026 RESID 67 (G): 0.178 ----- 0.187 0.195 ----- 0.828 RESID 68 (E): -0.985 0.303 0.067 -2.483 0.627 -0.293 RESID 69 (D): -3.222 -0.247 1.059 1.561 -1.586 0.015 RESID 70 (F): -0.892 -0.395 1.552 1.205 -1.292 -0.173 RESID 71 (L): -0.785 -0.202 -0.030 -0.064 1.142 0.655 RESID 72 (A): -1.695 0.231 0.962 0.614 1.055 -0.037 RESID 73 (V): -1.598 0.263 -0.614 -0.182 1.490 0.374 RESID 74 (Q): 1.366 0.069 0.734 0.173 1.911 0.363 RESID 75 (T): 1.459 -0.199 0.673 1.223 0.434 0.551 RESID 76 (S): -3.402 0.430 -0.477 -1.334 1.233 -0.679 RESID 77 (Q): 2.823 0.337 1.047 -0.981 1.739 0.257 RESID 78 (G): 3.083 ----- -0.934 0.357 ----- 0.433 RESID 79 (V): -2.013 0.525 ----- -0.835 0.067 -0.121 RESID 80 (P): ----- 0.060 1.640 0.025 0.733 ----- RESID 81 (V): -1.235 -0.186 -0.436 1.621 -0.159 0.217 RESID 82 (R): -0.300 0.026 -0.757 0.799 0.767 -0.262 RESID 83 (R): 0.098 0.187 -0.240 -0.788 3.498 -0.170 RESID 84 (F): -5.239 0.119 -1.343 0.020 3.509 0.876 RESID 85 (Q): -3.457 0.161 0.075 1.415 0.558 0.626 RESID 86 (T): -7.438 0.446 0.239 -1.116 3.354 -0.192 RESID 87 (L): -0.689 -0.088 0.565 0.040 0.651 0.609 RESID 88 (G): -0.406 ----- 0.822 0.330 ----- 0.932 RESID 89 (E): 0.459 -0.231 -1.303 0.195 1.740 -0.006 RESID 90 (L): 1.328 -0.394 -1.171 1.315 0.768 -0.232 RESID 91 (I): 1.691 -0.642 -0.670 -0.538 -0.868 0.316 RESID 92 (G): -5.184 ----- 1.177 0.041 ----- -0.195 RESID 93 (L): 1.500 -0.007 0.061 -0.176 -1.886 -0.230 RESID 94 (Y): -2.165 -0.060 -0.995 1.739 -0.702 -0.596 RESID 95 (A): 4.278 0.293 0.002 0.940 0.382 0.050 RESID 96 (Q): -0.128 -0.078 ----- -0.578 -0.422 0.233 RESID 97 (P): ----- -0.056 -0.328 -0.183 0.780 ----- RESID 98 (N): -0.598 0.088 1.333 0.350 -0.717 0.398 RESID 99 (Q): -1.817 0.241 1.448 -1.268 0.277 0.546 RESID 100 (G): -0.826 ----- 1.739 0.340 ----- 0.393 RESID 101 (L): -3.592 -0.002 0.628 -1.001 0.097 0.444 RESID 102 (V): -8.564 -0.005 -1.877 -0.710 -0.626 -1.529 RESID 103 (C): 1.122 -0.176 -2.751 -1.027 1.626 -0.793 RESID 104 (A): -2.762 0.291 0.502 -1.374 1.191 0.356 RESID 105 (L): -1.875 -0.877 -0.639 -0.646 -5.575 -0.708 RESID 106 (L): 3.950 -0.046 2.485 0.228 1.289 -0.244 RESID 107 (L): -1.980 0.066 ----- 0.286 1.135 0.030 RESID 108 (P): ----- -0.790 0.353 0.227 1.295 ----- DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 94 Average Difference: 0.328 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 90 Average Difference: -0.012 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 95 Average Difference: -0.115 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 99 Average Difference: -0.048 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 91 Average Difference: -0.407 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 94 Average Difference: -0.174 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 173.907 1.093 RESID 10 (H): CA 55.900 55.900 55.318 0.582 RESID 10 (H): CB 29.900 29.900 29.826 0.074 RESID 11 (M): N 120.400 120.400 124.209 -3.809 RESID 11 (M): HA 4.000 4.000 4.452 -0.452 RESID 11 (M): C 177.500 177.500 175.912 1.588 RESID 11 (M): CA 54.100 54.100 54.123 -0.023 RESID 11 (M): CB 31.500 31.500 34.627 -3.127 RESID 11 (M): H 7.800 7.800 8.093 -0.293 RESID 12 (S): N 118.600 118.600 118.447 0.153 RESID 12 (S): HA 3.860 3.860 4.238 -0.378 RESID 12 (S): C 173.900 173.900 174.668 -0.768 RESID 12 (S): CA 61.200 61.200 59.512 1.688 RESID 12 (S): CB 62.500 62.500 63.180 -0.680 RESID 12 (S): H 8.520 8.520 8.354 0.166 RESID 13 (W): N 113.400 113.400 115.617 -2.217 RESID 13 (W): HA 4.890 4.890 4.756 0.134 RESID 13 (W): C 176.000 176.000 174.380 1.620 RESID 13 (W): CA 53.800 53.800 55.540 -1.740 RESID 13 (W): CB 30.100 30.100 29.328 0.771 RESID 13 (W): H 6.180 6.180 6.978 -0.798 RESID 14 (Y): N 123.200 123.200 123.685 -0.485 RESID 14 (Y): HA 5.570 5.570 5.440 0.130 RESID 14 (Y): C 174.700 174.700 174.582 0.118 RESID 14 (Y): CA 56.000 56.000 57.054 -1.054 RESID 14 (Y): CB 37.900 37.900 39.913 -2.013 RESID 14 (Y): H 7.430 7.430 7.524 -0.094 RESID 15 (H): N 126.900 126.900 127.380 -0.480 RESID 15 (H): HA 4.550 4.550 4.897 -0.347 RESID 15 (H): C 173.300 173.300 175.107 -1.807 RESID 15 (H): CA 53.100 53.100 55.293 -2.193 RESID 15 (H): CB 30.400 30.400 31.976 -1.576 RESID 15 (H): H 8.680 8.680 8.405 0.275 RESID 16 (R): N 122.500 122.500 123.137 -0.637 RESID 16 (R): HA 3.950 3.950 4.194 -0.244 RESID 16 (R): C 176.100 176.100 175.891 0.209 RESID 16 (R): CA 57.300 57.300 59.783 -2.483 RESID 16 (R): CB 30.100 30.100 30.975 -0.875 RESID 16 (R): H 7.740 7.740 8.684 -0.944 RESID 17 (D): N 119.100 119.100 116.753 2.347 RESID 17 (D): HA 4.520 4.520 4.665 -0.145 RESID 17 (D): C 174.900 174.900 174.530 0.370 RESID 17 (D): CA 54.800 54.800 52.973 1.827 RESID 17 (D): CB 39.900 39.900 39.728 0.172 RESID 17 (D): H 8.900 8.900 8.190 0.710 RESID 18 (L): N 121.000 121.000 123.468 -2.468 RESID 18 (L): HA 4.510 4.510 4.651 -0.141 RESID 18 (L): C 176.300 176.300 175.429 0.871 RESID 18 (L): CA 54.500 54.500 54.623 -0.123 RESID 18 (L): CB 44.800 44.800 45.635 -0.835 RESID 18 (L): H 7.280 7.280 7.821 -0.541 RESID 19 (S): N 123.400 123.400 120.990 2.410 RESID 19 (S): HA 4.440 4.440 4.586 -0.146 RESID 19 (S): C 173.900 173.900 175.513 -1.613 RESID 19 (S): CA 57.700 57.700 58.095 -0.395 RESID 19 (S): CB 65.200 65.200 64.493 0.707 RESID 19 (S): H 8.650 8.650 8.570 0.080 RESID 20 (R): N 121.700 121.700 123.238 -1.538 RESID 20 (R): HA 3.710 3.710 3.958 -0.248 RESID 20 (R): C 178.200 178.200 178.117 0.083 RESID 20 (R): CA 60.600 60.600 59.920 0.680 RESID 20 (R): CB 30.100 30.100 30.284 -0.184 RESID 20 (R): H 8.970 8.970 8.752 0.218 RESID 21 (A): N 119.900 119.900 121.881 -1.981 RESID 21 (A): HA 4.040 4.040 4.114 -0.075 RESID 21 (A): C 180.600 180.600 179.516 1.084 RESID 21 (A): CA 55.200 55.200 54.860 0.340 RESID 21 (A): CB 18.300 18.300 17.861 0.439 RESID 21 (A): H 8.670 8.670 8.504 0.166 RESID 22 (A): N 121.000 121.000 119.929 1.071 RESID 22 (A): HA 4.130 4.130 4.170 -0.040 RESID 22 (A): C 180.900 180.900 179.715 1.185 RESID 22 (A): CA 54.700 54.700 54.341 0.359 RESID 22 (A): CB 19.000 19.000 18.245 0.755 RESID 22 (A): H 7.890 7.890 8.452 -0.562 RESID 23 (A): N 121.700 121.700 121.782 -0.082 RESID 23 (A): HA 3.880 3.880 4.091 -0.211 RESID 23 (A): C 178.700 178.700 179.970 -1.270 RESID 23 (A): CA 55.100 55.100 54.906 0.194 RESID 23 (A): CB 19.200 19.200 18.379 0.821 RESID 23 (A): H 8.570 8.570 7.251 1.319 RESID 24 (E): N 116.500 116.500 117.977 -1.477 RESID 24 (E): HA 3.760 3.760 3.988 -0.228 RESID 24 (E): C 178.900 178.900 179.012 -0.112 RESID 24 (E): CA 60.500 60.500 59.117 1.383 RESID 24 (E): CB 28.500 28.500 29.068 -0.568 RESID 24 (E): H 8.200 8.200 8.285 -0.085 RESID 25 (E): N 120.000 120.000 120.358 -0.358 RESID 25 (E): HA 4.060 4.060 4.079 -0.019 RESID 25 (E): C 178.400 178.400 178.900 -0.500 RESID 25 (E): CA 59.400 59.400 59.117 0.283 RESID 25 (E): CB 29.500 29.500 29.772 -0.272 RESID 25 (E): H 7.690 7.690 7.652 0.038 RESID 26 (L): N 120.200 120.200 120.602 -0.402 RESID 26 (L): HA 3.910 3.910 4.042 -0.132 RESID 26 (L): C 180.200 180.200 178.987 1.213 RESID 26 (L): CA 58.200 58.200 57.942 0.258 RESID 26 (L): CB 42.400 42.400 41.527 0.873 RESID 26 (L): H 7.840 7.840 7.843 -0.003 RESID 27 (L): N 117.800 117.800 117.859 -0.059 RESID 27 (L): HA 3.980 3.980 4.072 -0.092 RESID 27 (L): C 177.800 177.800 179.012 -1.212 RESID 27 (L): CA 57.600 57.600 57.222 0.378 RESID 27 (L): CB 41.900 41.900 41.615 0.285 RESID 27 (L): H 7.960 7.960 7.589 0.371 RESID 28 (A): N 120.600 120.600 121.529 -0.929 RESID 28 (A): HA 3.900 3.900 4.038 -0.138 RESID 28 (A): C 180.900 180.900 179.193 1.707 RESID 28 (A): CA 55.200 55.200 54.918 0.282 RESID 28 (A): CB 17.900 17.900 18.679 -0.779 RESID 28 (A): H 8.160 8.160 7.982 0.178 RESID 29 (R): N 116.200 116.200 116.934 -0.734 RESID 29 (R): HA 3.960 3.960 4.294 -0.334 RESID 29 (R): C 178.000 178.000 177.980 0.020 RESID 29 (R): CA 58.600 58.600 58.199 0.401 RESID 29 (R): CB 30.300 30.300 30.740 -0.440 RESID 29 (R): H 7.760 7.760 8.204 -0.444 RESID 30 (A): N 123.200 123.200 120.595 2.605 RESID 30 (A): HA 4.200 4.200 4.380 -0.180 RESID 30 (A): C 182.000 182.000 178.737 3.263 RESID 30 (A): CA 54.900 54.900 52.824 2.076 RESID 30 (A): CB 18.700 18.700 19.434 -0.734 RESID 30 (A): H 7.580 7.580 7.604 -0.024 RESID 31 (G): N 102.400 102.400 107.336 -4.936 RESID 31 (G): C 174.800 174.800 174.928 -0.128 RESID 31 (G): CA 48.100 48.100 45.067 3.033 RESID 31 (G): H 7.690 7.690 7.629 0.061 RESID 32 (R): N 121.100 121.100 126.009 -4.909 RESID 32 (R): HA 4.460 4.460 4.182 0.278 RESID 32 (R): C 176.500 176.500 176.555 -0.055 RESID 32 (R): CA 55.400 55.400 58.498 -3.098 RESID 32 (R): CB 32.600 32.600 31.436 1.164 RESID 32 (R): H 7.040 7.040 8.315 -1.275 RESID 33 (D): N 126.100 126.100 115.234 10.866 RESID 33 (D): HA 4.770 4.770 4.702 0.068 RESID 33 (D): C 176.800 176.800 175.756 1.044 RESID 33 (D): CA 56.000 56.000 54.865 1.135 RESID 33 (D): CB 41.000 41.000 43.561 -2.561 RESID 33 (D): H 9.110 9.110 7.702 1.408 RESID 34 (G): N 109.400 109.400 110.823 -1.423 RESID 34 (G): C 175.800 175.800 174.348 1.452 RESID 34 (G): CA 46.000 46.000 45.680 0.320 RESID 34 (G): H 9.440 9.440 8.592 0.848 RESID 35 (S): N 120.400 120.400 115.998 4.402 RESID 35 (S): HA 5.990 5.990 5.713 0.277 RESID 35 (S): C 173.400 173.400 173.970 -0.570 RESID 35 (S): CA 59.800 59.800 58.977 0.823 RESID 35 (S): CB 63.700 63.700 64.610 -0.910 RESID 35 (S): H 8.050 8.050 7.490 0.560 RESID 36 (F): N 122.000 122.000 118.528 3.472 RESID 36 (F): HA 6.040 6.040 5.796 0.244 RESID 36 (F): C 170.900 170.900 173.090 -2.190 RESID 36 (F): CA 56.300 56.300 55.635 0.665 RESID 36 (F): CB 44.400 44.400 42.459 1.941 RESID 36 (F): H 8.730 8.730 8.104 0.626 RESID 37 (L): N 112.500 112.500 116.474 -3.974 RESID 37 (L): HA 5.050 5.050 5.365 -0.315 RESID 37 (L): C 175.100 175.100 175.191 -0.091 RESID 37 (L): CA 54.500 54.500 53.667 0.833 RESID 37 (L): CB 45.200 45.200 45.740 -0.540 RESID 37 (L): H 9.000 9.000 8.928 0.072 RESID 38 (V): N 120.200 120.200 120.674 -0.474 RESID 38 (V): HA 5.480 5.480 5.299 0.181 RESID 38 (V): C 173.600 173.600 175.235 -1.635 RESID 38 (V): CA 61.200 61.200 60.998 0.202 RESID 38 (V): CB 35.200 35.200 34.248 0.952 RESID 38 (V): H 9.830 9.830 8.927 0.903 RESID 39 (R): N 124.000 124.000 122.764 1.236 RESID 39 (R): HA 5.520 5.520 5.206 0.314 RESID 39 (R): C 174.700 174.700 174.746 -0.046 RESID 39 (R): CA 52.800 52.800 52.835 -0.035 RESID 39 (R): CB 34.200 34.200 33.728 0.472 RESID 39 (R): H 9.240 9.240 9.240 0.000 RESID 40 (D): N 122.800 122.800 121.201 1.599 RESID 40 (D): HA 4.950 4.950 5.063 -0.113 RESID 40 (D): C 176.500 176.500 176.029 0.471 RESID 40 (D): CA 55.900 55.900 55.209 0.691 RESID 40 (D): CB 40.900 40.900 41.742 -0.842 RESID 40 (D): H 9.060 9.060 8.006 1.054 RESID 41 (S): N 113.600 113.600 118.425 -4.825 RESID 41 (S): HA 4.200 4.200 4.554 -0.354 RESID 41 (S): C 175.700 175.700 174.071 1.629 RESID 41 (S): CA 58.400 58.400 57.912 0.488 RESID 41 (S): CB 63.900 63.900 64.374 -0.474 RESID 41 (S): H 7.870 7.870 8.200 -0.330 RESID 42 (E): N 127.200 127.200 122.172 5.028 RESID 42 (E): HA 4.390 4.390 4.554 -0.164 RESID 42 (E): C 176.500 176.500 175.481 1.019 RESID 42 (E): CA 57.700 57.700 55.963 1.737 RESID 42 (E): CB 29.500 29.500 29.921 -0.421 RESID 42 (E): H 9.600 9.600 8.638 0.962 RESID 43 (S): N 113.400 113.400 118.591 -5.191 RESID 43 (S): HA 4.590 4.590 4.515 0.075 RESID 43 (S): C 174.000 174.000 173.879 0.121 RESID 43 (S): CA 59.400 59.400 58.999 0.401 RESID 43 (S): CB 65.100 65.100 64.069 1.031 RESID 43 (S): H 8.110 8.110 8.417 -0.307 RESID 44 (V): N 123.200 123.200 124.797 -1.597 RESID 44 (V): HA 4.140 4.140 4.037 0.103 RESID 44 (V): C 174.800 174.800 175.553 -0.753 RESID 44 (V): CA 61.700 61.700 61.937 -0.237 RESID 44 (V): CB 33.700 33.700 30.332 3.368 RESID 44 (V): H 7.620 7.620 8.162 -0.542 RESID 45 (A): N 130.900 130.900 129.795 1.105 RESID 45 (A): HA 4.150 4.150 3.991 0.159 RESID 45 (A): C 178.700 178.700 176.557 2.143 RESID 45 (A): CA 53.700 53.700 53.654 0.046 RESID 45 (A): CB 18.100 18.100 18.249 -0.149 RESID 45 (A): H 8.480 8.480 7.606 0.874 RESID 46 (G): N 111.400 111.400 108.271 3.129 RESID 46 (G): C 171.700 171.700 173.124 -1.424 RESID 46 (G): CA 45.400 45.400 44.079 1.321 RESID 46 (G): H 8.600 8.600 8.490 0.110 RESID 47 (A): N 117.600 117.600 126.118 -8.518 RESID 47 (A): HA 4.880 4.880 4.321 0.559 RESID 47 (A): C 177.200 177.200 175.494 1.706 RESID 47 (A): CA 49.800 49.800 50.747 -0.947 RESID 47 (A): CB 21.700 21.700 21.121 0.579 RESID 47 (A): H 7.340 7.340 7.850 -0.510 RESID 48 (F): N 117.100 117.100 117.010 0.090 RESID 48 (F): HA 5.370 5.370 5.456 -0.086 RESID 48 (F): C 174.100 174.100 174.320 -0.220 RESID 48 (F): CA 56.500 56.500 56.609 -0.109 RESID 48 (F): CB 43.900 43.900 43.299 0.601 RESID 48 (F): H 9.160 9.160 8.360 0.800 RESID 49 (A): N 125.600 125.600 121.145 4.455 RESID 49 (A): HA 5.190 5.190 5.287 -0.097 RESID 49 (A): C 174.900 174.900 175.017 -0.117 RESID 49 (A): CA 51.200 51.200 50.203 0.997 RESID 49 (A): CB 20.400 20.400 22.891 -2.491 RESID 49 (A): H 9.630 9.630 9.129 0.501 RESID 50 (L): N 127.100 127.100 122.994 4.106 RESID 50 (L): HA 5.070 5.070 5.470 -0.400 RESID 50 (L): C 174.500 174.500 175.551 -1.051 RESID 50 (L): CA 54.000 54.000 53.616 0.384 RESID 50 (L): CB 43.900 43.900 45.110 -1.210 RESID 50 (L): H 9.350 9.350 8.415 0.935 RESID 51 (C): N 127.300 127.300 127.919 -0.619 RESID 51 (C): HA 5.410 5.410 4.832 0.578 RESID 51 (C): C 173.000 173.000 173.370 -0.370 RESID 51 (C): CA 57.200 57.200 58.936 -1.736 RESID 51 (C): CB 30.400 30.400 28.193 2.207 RESID 51 (C): H 9.300 9.300 9.211 0.089 RESID 52 (V): N 123.100 123.100 125.848 -2.748 RESID 52 (V): HA 5.160 5.160 5.022 0.138 RESID 52 (V): C 173.800 173.800 174.607 -0.807 RESID 52 (V): CA 59.900 59.900 61.449 -1.549 RESID 52 (V): CB 36.300 36.300 34.509 1.791 RESID 52 (V): H 9.460 9.460 9.015 0.445 RESID 53 (L): N 130.700 130.700 129.493 1.207 RESID 53 (L): HA 4.980 4.980 4.934 0.046 RESID 53 (L): C 175.200 175.200 174.464 0.736 RESID 53 (L): CA 54.000 54.000 54.101 -0.101 RESID 53 (L): CB 45.300 45.300 43.867 1.433 RESID 53 (L): H 9.320 9.320 8.766 0.554 RESID 54 (Y): N 125.700 125.700 124.926 0.774 RESID 54 (Y): HA 4.910 4.910 4.699 0.211 RESID 54 (Y): C 175.400 175.400 174.448 0.952 RESID 54 (Y): CA 58.700 58.700 57.606 1.093 RESID 54 (Y): CB 41.700 41.700 40.881 0.819 RESID 54 (Y): H 9.260 9.260 8.729 0.531 RESID 55 (Q): N 129.900 129.900 127.825 2.075 RESID 55 (Q): HA 3.700 3.700 3.852 -0.152 RESID 55 (Q): C 175.900 175.900 175.144 0.756 RESID 55 (Q): CA 56.700 56.700 56.600 0.100 RESID 55 (Q): CB 25.600 25.600 26.573 -0.973 RESID 55 (Q): H 9.750 9.750 9.107 0.643 RESID 56 (K): N 107.600 107.600 113.718 -6.118 RESID 56 (K): HA 3.440 3.440 3.895 -0.455 RESID 56 (K): C 174.800 174.800 175.211 -0.411 RESID 56 (K): CA 58.400 58.400 57.354 1.046 RESID 56 (K): CB 29.800 29.800 30.404 -0.604 RESID 56 (K): H 8.920 8.920 8.663 0.257 RESID 57 (H): N 118.200 118.200 117.208 0.992 RESID 57 (H): HA 4.900 4.900 4.799 0.101 RESID 57 (H): C 173.400 173.400 173.235 0.165 RESID 57 (H): CA 54.300 54.300 54.687 -0.387 RESID 57 (H): CB 31.900 31.900 31.692 0.208 RESID 57 (H): H 7.980 7.980 7.497 0.483 RESID 58 (V): N 124.500 124.500 129.112 -4.612 RESID 58 (V): HA 4.340 4.340 4.613 -0.273 RESID 58 (V): C 175.700 175.700 175.223 0.477 RESID 58 (V): CA 63.100 63.100 61.743 1.357 RESID 58 (V): CB 32.000 32.000 31.786 0.214 RESID 58 (V): H 8.800 8.800 8.587 0.213 RESID 59 (H): N 132.200 132.200 128.042 4.158 RESID 59 (H): HA 4.520 4.520 4.780 -0.260 RESID 59 (H): C 174.100 174.100 173.848 0.252 RESID 59 (H): CA 55.700 55.700 53.853 1.847 RESID 59 (H): CB 32.200 32.200 32.934 -0.734 RESID 59 (H): H 9.830 9.830 8.842 0.988 RESID 60 (T): N 119.300 119.300 117.491 1.809 RESID 60 (T): HA 5.280 5.280 5.070 0.210 RESID 60 (T): C 173.700 173.700 173.262 0.438 RESID 60 (T): CA 62.100 62.100 60.034 2.066 RESID 60 (T): CB 70.300 70.300 69.890 0.410 RESID 60 (T): H 8.420 8.420 8.224 0.196 RESID 61 (Y): N 127.000 127.000 124.699 2.301 RESID 61 (Y): HA 4.800 4.800 4.628 0.172 RESID 61 (Y): C 175.000 175.000 175.782 -0.782 RESID 61 (Y): CA 56.500 56.500 56.648 -0.148 RESID 61 (Y): CB 40.900 40.900 39.505 1.395 RESID 61 (Y): H 9.810 9.810 8.726 1.084 RESID 62 (R): N 124.200 124.200 122.953 1.247 RESID 62 (R): HA 4.710 4.710 4.799 -0.089 RESID 62 (R): C 175.000 175.000 175.426 -0.426 RESID 62 (R): CA 56.900 56.900 56.310 0.590 RESID 62 (R): CB 31.500 31.500 31.608 -0.108 RESID 62 (R): H 9.240 9.240 8.780 0.460 RESID 63 (I): N 124.100 124.100 121.721 2.379 RESID 63 (I): HA 4.760 4.760 4.854 -0.094 RESID 63 (I): C 174.900 174.900 174.240 0.660 RESID 63 (I): CA 60.500 60.500 60.568 -0.068 RESID 63 (I): CB 39.600 39.600 41.132 -1.532 RESID 63 (I): H 8.810 8.810 8.124 0.686 RESID 64 (L): N 126.200 126.200 127.889 -1.689 RESID 64 (L): HA 5.200 5.200 4.982 0.218 RESID 64 (L): CA 51.600 51.600 51.911 -0.311 RESID 64 (L): CB 44.200 44.200 42.824 1.376 RESID 64 (L): H 8.660 8.660 8.765 -0.105 RESID 65 (P): HA 5.230 5.230 4.614 0.616 RESID 65 (P): C 177.000 177.000 176.372 0.628 RESID 65 (P): CA 62.500 62.500 62.727 -0.228 RESID 65 (P): CB 32.300 32.300 30.413 1.887 RESID 66 (D): N 124.500 124.500 123.741 0.759 RESID 66 (D): HA 4.900 4.900 4.452 0.448 RESID 66 (D): C 177.200 177.200 175.851 1.349 RESID 66 (D): CA 52.600 52.600 53.579 -0.979 RESID 66 (D): CB 43.000 43.000 43.413 -0.413 RESID 66 (D): H 8.650 8.650 8.190 0.460 RESID 67 (G): N 108.300 108.300 110.407 -2.107 RESID 67 (G): C 174.700 174.700 174.384 0.316 RESID 67 (G): CA 45.900 45.900 45.829 0.071 RESID 67 (G): H 8.420 8.420 8.513 -0.093 RESID 68 (E): N 120.300 120.300 120.961 -0.661 RESID 68 (E): HA 4.340 4.340 4.452 -0.112 RESID 68 (E): C 176.100 176.100 174.917 1.183 RESID 68 (E): CA 56.800 56.800 55.665 1.135 RESID 68 (E): CB 30.300 30.300 31.623 -1.323 RESID 68 (E): H 8.580 8.580 7.441 1.139 RESID 69 (D): N 115.000 115.000 119.082 -4.082 RESID 69 (D): HA 4.520 4.520 4.206 0.314 RESID 69 (D): C 175.500 175.500 174.512 0.988 RESID 69 (D): CA 55.900 55.900 55.026 0.874 RESID 69 (D): CB 40.600 40.600 39.757 0.843 RESID 69 (D): H 8.360 8.360 8.021 0.339 RESID 70 (F): N 117.200 117.200 113.435 3.765 RESID 70 (F): HA 4.990 4.990 5.172 -0.182 RESID 70 (F): C 175.700 175.700 173.733 1.967 RESID 70 (F): CA 57.600 57.600 54.934 2.666 RESID 70 (F): CB 41.700 41.700 41.038 0.662 RESID 70 (F): H 8.120 8.120 7.078 1.042 RESID 71 (L): N 120.900 120.900 118.369 2.531 RESID 71 (L): HA 4.950 4.950 5.310 -0.360 RESID 71 (L): C 175.900 175.900 176.441 -0.541 RESID 71 (L): CA 53.900 53.900 53.428 0.472 RESID 71 (L): CB 45.700 45.700 41.750 3.950 RESID 71 (L): H 9.330 9.330 8.547 0.783 RESID 72 (A): N 121.500 121.500 127.695 -6.195 RESID 72 (A): HA 5.210 5.210 4.772 0.438 RESID 72 (A): C 176.900 176.900 176.575 0.325 RESID 72 (A): CA 51.500 51.500 50.736 0.764 RESID 72 (A): CB 23.000 23.000 20.828 2.172 RESID 72 (A): H 8.670 8.670 8.671 -0.001 RESID 73 (V): N 122.700 122.700 125.019 -2.319 RESID 73 (V): HA 4.580 4.580 4.422 0.158 RESID 73 (V): C 175.100 175.100 175.802 -0.702 RESID 73 (V): CA 61.800 61.800 61.925 -0.125 RESID 73 (V): CB 33.800 33.800 33.467 0.333 RESID 73 (V): H 9.310 9.310 8.412 0.898 RESID 74 (Q): N 128.600 128.600 127.918 0.682 RESID 74 (Q): HA 4.710 4.710 4.621 0.089 RESID 74 (Q): C 175.900 175.900 176.678 -0.778 RESID 74 (Q): CA 55.100 55.100 54.931 0.169 RESID 74 (Q): CB 29.700 29.700 28.597 1.103 RESID 74 (Q): H 9.090 9.090 8.886 0.204 RESID 75 (T): N 117.700 117.700 119.891 -2.191 RESID 75 (T): HA 4.490 4.490 4.250 0.240 RESID 75 (T): C 174.700 174.700 174.878 -0.178 RESID 75 (T): CA 62.200 62.200 63.718 -1.518 RESID 75 (T): CB 69.800 69.800 69.257 0.543 RESID 75 (T): H 8.510 8.510 8.349 0.161 RESID 76 (S): N 115.300 115.300 114.458 0.842 RESID 76 (S): HA 4.540 4.540 4.179 0.361 RESID 76 (S): C 174.200 174.200 173.724 0.476 RESID 76 (S): CA 58.600 58.600 59.050 -0.450 RESID 76 (S): CB 64.200 64.200 63.380 0.820 RESID 76 (S): H 8.250 8.250 8.178 0.072 RESID 77 (Q): N 120.500 120.500 117.547 2.953 RESID 77 (Q): HA 4.220 4.220 4.051 0.169 RESID 77 (Q): C 176.900 176.900 176.722 0.178 RESID 77 (Q): CA 57.300 57.300 56.954 0.346 RESID 77 (Q): CB 28.900 28.900 28.083 0.817 RESID 77 (Q): H 8.510 8.510 8.557 -0.047 RESID 78 (G): N 110.300 110.300 107.932 2.368 RESID 78 (G): C 173.800 173.800 174.537 -0.737 RESID 78 (G): CA 45.500 45.500 45.962 -0.462 RESID 78 (G): H 8.610 8.610 8.573 0.037 RESID 79 (V): N 119.500 119.500 123.180 -3.680 RESID 79 (V): HA 4.550 4.550 4.103 0.447 RESID 79 (V): CA 59.500 59.500 60.236 -0.737 RESID 79 (V): CB 32.800 32.800 32.210 0.590 RESID 79 (V): H 7.400 7.400 7.598 -0.198 RESID 80 (P): HA 4.420 4.420 4.370 0.050 RESID 80 (P): C 176.900 176.900 176.311 0.589 RESID 80 (P): CA 63.300 63.300 62.396 0.904 RESID 80 (P): CB 32.300 32.300 32.341 -0.041 RESID 81 (V): N 121.600 121.600 123.152 -1.552 RESID 81 (V): HA 4.040 4.040 4.005 0.035 RESID 81 (V): C 175.800 175.800 176.085 -0.285 RESID 81 (V): CA 63.000 63.000 62.947 0.054 RESID 81 (V): CB 32.800 32.800 32.055 0.745 RESID 81 (V): H 8.390 8.390 8.386 0.004 RESID 82 (R): N 125.400 125.400 128.947 -3.547 RESID 82 (R): HA 4.450 4.450 4.543 -0.093 RESID 82 (R): C 173.900 173.900 174.399 -0.499 RESID 82 (R): CA 55.000 55.000 54.538 0.462 RESID 82 (R): CB 32.300 32.300 32.447 -0.147 RESID 82 (R): H 8.170 8.170 8.215 -0.045 RESID 83 (R): N 121.200 121.200 124.323 -3.123 RESID 83 (R): HA 5.330 5.330 4.652 0.678 RESID 83 (R): C 175.600 175.600 174.642 0.958 RESID 83 (R): CA 54.500 54.500 54.860 -0.360 RESID 83 (R): CB 33.500 33.500 31.490 2.010 RESID 83 (R): H 8.060 8.060 8.217 -0.157 RESID 84 (F): N 118.600 118.600 118.038 0.562 RESID 84 (F): HA 4.950 4.950 4.813 0.137 RESID 84 (F): C 175.200 175.200 176.367 -1.167 RESID 84 (F): CA 57.100 57.100 56.964 0.136 RESID 84 (F): CB 44.500 44.500 42.786 1.714 RESID 84 (F): H 9.320 9.320 8.375 0.945 RESID 85 (Q): N 120.800 120.800 121.131 -0.331 RESID 85 (Q): HA 4.050 4.050 4.197 -0.147 RESID 85 (Q): C 176.000 176.000 176.177 -0.177 RESID 85 (Q): CA 58.400 58.400 58.764 -0.364 RESID 85 (Q): CB 30.300 30.300 29.253 1.047 RESID 85 (Q): H 9.660 9.660 8.921 0.739 RESID 86 (T): N 103.000 103.000 109.942 -6.942 RESID 86 (T): HA 4.810 4.810 4.519 0.291 RESID 86 (T): C 174.500 174.500 174.746 -0.246 RESID 86 (T): CA 58.700 58.700 59.902 -1.202 RESID 86 (T): CB 73.400 73.400 70.399 3.001 RESID 86 (T): H 7.260 7.260 7.595 -0.335 RESID 87 (L): N 122.200 122.200 122.908 -0.708 RESID 87 (L): HA 3.830 3.830 3.884 -0.054 RESID 87 (L): C 178.600 178.600 177.955 0.645 RESID 87 (L): CA 57.100 57.100 57.201 -0.101 RESID 87 (L): CB 42.400 42.400 41.821 0.579 RESID 87 (L): H 9.150 9.150 8.568 0.582 RESID 88 (G): N 105.200 105.200 105.786 -0.586 RESID 88 (G): C 176.900 176.900 176.173 0.727 RESID 88 (G): CA 47.400 47.400 47.182 0.218 RESID 88 (G): H 8.870 8.870 8.009 0.861 RESID 89 (E): N 122.000 122.000 121.472 0.528 RESID 89 (E): HA 3.930 3.930 4.036 -0.106 RESID 89 (E): C 177.600 177.600 178.542 -0.942 RESID 89 (E): CA 58.900 58.900 58.680 0.220 RESID 89 (E): CB 31.000 31.000 29.156 1.844 RESID 89 (E): H 7.670 7.670 7.475 0.195 RESID 90 (L): N 122.300 122.300 120.124 2.176 RESID 90 (L): HA 2.430 2.430 2.243 0.187 RESID 90 (L): C 177.200 177.200 178.438 -1.238 RESID 90 (L): CA 58.700 58.700 56.879 1.821 RESID 90 (L): CB 42.100 42.100 41.541 0.559 RESID 90 (L): H 6.880 6.880 6.954 -0.074 RESID 91 (I): N 118.800 118.800 117.490 1.310 RESID 91 (I): HA 3.110 3.110 3.724 -0.614 RESID 91 (I): C 177.700 177.700 178.243 -0.543 RESID 91 (I): CA 61.400 61.400 62.543 -1.143 RESID 91 (I): CB 35.400 35.400 36.786 -1.387 RESID 91 (I): H 7.880 7.880 7.780 0.100 RESID 92 (G): N 103.900 103.900 108.155 -4.255 RESID 92 (G): C 176.400 176.400 175.610 0.790 RESID 92 (G): CA 46.800 46.800 46.827 -0.027 RESID 92 (G): H 7.570 7.570 7.562 0.008 RESID 93 (L): N 123.200 123.200 121.896 1.304 RESID 93 (L): HA 4.080 4.080 4.263 -0.183 RESID 93 (L): C 179.100 179.100 178.130 0.970 RESID 93 (L): CA 57.400 57.400 56.816 0.584 RESID 93 (L): CB 40.800 40.800 42.583 -1.783 RESID 93 (L): H 7.360 7.360 7.379 -0.019 RESID 94 (Y): N 114.000 114.000 117.330 -3.330 RESID 94 (Y): HA 4.230 4.230 4.674 -0.444 RESID 94 (Y): C 175.600 175.600 177.279 -1.679 RESID 94 (Y): CA 60.200 60.200 55.810 4.390 RESID 94 (Y): CB 36.600 36.600 35.919 0.681 RESID 94 (Y): H 7.380 7.380 7.703 -0.323 RESID 95 (A): N 123.100 123.100 120.964 2.136 RESID 95 (A): HA 4.360 4.360 4.264 0.096 RESID 95 (A): C 177.300 177.300 176.769 0.531 RESID 95 (A): CA 53.900 53.900 52.968 0.932 RESID 95 (A): CB 19.000 19.000 18.665 0.335 RESID 95 (A): H 7.330 7.330 7.624 -0.294 RESID 96 (Q): N 116.500 116.500 116.699 -0.199 RESID 96 (Q): HA 4.540 4.540 4.841 -0.301 RESID 96 (Q): CA 53.000 53.000 52.136 0.864 RESID 96 (Q): CB 28.600 28.600 29.447 -0.847 RESID 96 (Q): H 7.620 7.620 7.503 0.117 RESID 97 (P): HA 4.240 4.240 4.403 -0.163 RESID 97 (P): C 176.800 176.800 176.964 -0.164 RESID 97 (P): CA 62.800 62.800 62.002 0.798 RESID 97 (P): CB 32.800 32.800 32.360 0.440 RESID 98 (N): N 114.900 114.900 116.460 -1.560 RESID 98 (N): HA 4.480 4.480 4.404 0.076 RESID 98 (N): C 175.100 175.100 174.253 0.847 RESID 98 (N): CA 54.300 54.300 54.183 0.117 RESID 98 (N): CB 36.900 36.900 37.358 -0.458 RESID 98 (N): H 8.960 8.960 8.715 0.245 RESID 99 (Q): N 115.400 115.400 119.076 -3.676 RESID 99 (Q): HA 4.500 4.500 4.342 0.158 RESID 99 (Q): C 176.100 176.100 175.108 0.992 RESID 99 (Q): CA 54.300 54.300 55.395 -1.095 RESID 99 (Q): CB 29.600 29.600 29.045 0.555 RESID 99 (Q): H 8.610 8.610 8.450 0.160 RESID 100 (G): N 107.400 107.400 107.013 0.387 RESID 100 (G): C 174.600 174.600 174.106 0.494 RESID 100 (G): CA 45.400 45.400 45.121 0.279 RESID 100 (G): H 8.460 8.460 7.997 0.463 RESID 101 (L): N 118.400 118.400 120.379 -1.979 RESID 101 (L): HA 4.380 4.380 4.256 0.123 RESID 101 (L): C 178.000 178.000 178.227 -0.227 RESID 101 (L): CA 52.900 52.900 54.796 -1.896 RESID 101 (L): CB 42.400 42.400 40.655 1.745 RESID 101 (L): H 8.020 8.020 7.413 0.607 RESID 102 (V): N 114.700 114.700 125.879 -11.179 RESID 102 (V): HA 3.590 3.590 3.945 -0.355 RESID 102 (V): C 173.600 173.600 175.339 -1.739 RESID 102 (V): CA 63.600 63.600 64.804 -1.204 RESID 102 (V): CB 31.100 31.100 32.538 -1.438 RESID 102 (V): H 7.260 7.260 9.107 -1.847 RESID 103 (C): N 112.400 112.400 113.952 -1.552 RESID 103 (C): HA 4.240 4.240 4.310 -0.070 RESID 103 (C): C 170.600 170.600 173.156 -2.556 RESID 103 (C): CA 56.100 56.100 55.797 0.303 RESID 103 (C): CB 29.600 29.600 29.913 -0.313 RESID 103 (C): H 6.920 6.920 7.455 -0.535 RESID 104 (A): N 119.600 119.600 122.053 -2.453 RESID 104 (A): HA 4.210 4.210 4.306 -0.096 RESID 104 (A): C 176.300 176.300 177.439 -1.139 RESID 104 (A): CA 51.600 51.600 51.586 0.014 RESID 104 (A): CB 19.400 19.400 19.680 -0.280 RESID 104 (A): H 7.840 7.840 8.005 -0.165 RESID 105 (L): N 117.100 117.100 121.953 -4.853 RESID 105 (L): HA 3.780 3.780 3.624 0.156 RESID 105 (L): C 175.400 175.400 176.219 -0.819 RESID 105 (L): CA 53.600 53.600 54.749 -1.149 RESID 105 (L): CB 37.400 37.400 39.119 -1.719 RESID 105 (L): H 7.610 7.610 8.096 -0.486 RESID 106 (L): N 124.700 124.700 128.217 -3.517 RESID 106 (L): HA 4.600 4.600 4.726 -0.126 RESID 106 (L): C 177.600 177.600 176.126 1.474 RESID 106 (L): CA 56.300 56.300 55.959 0.341 RESID 106 (L): CB 46.000 46.000 43.924 2.076 RESID 106 (L): H 8.160 8.160 7.892 0.268 RESID 107 (L): N 121.400 121.400 121.762 -0.362 RESID 107 (L): HA 5.110 5.110 5.017 0.093 RESID 107 (L): CA 51.700 51.700 51.389 0.311 RESID 107 (L): CB 44.600 44.600 43.166 1.434 RESID 107 (L): H 7.930 7.930 7.777 0.153 RESID 108 (P): HA 3.430 3.430 3.919 -0.489 RESID 108 (P): C 176.500 176.500 177.189 -0.689 RESID 108 (P): CA 62.400 62.400 65.001 -2.601 RESID 108 (P): CB 32.800 32.800 32.299 0.501 N HA C CA CB H RESID 11 (M): -3.809 -0.452 1.588 -0.023 -3.127 -0.293 RESID 12 (S): 0.153 -0.378 -0.768 1.688 -0.680 0.166 RESID 13 (W): -2.217 0.134 1.620 -1.740 0.771 -0.798 RESID 14 (Y): -0.485 0.130 0.118 -1.054 -2.013 -0.094 RESID 15 (H): -0.480 -0.347 -1.807 -2.193 -1.576 0.275 RESID 16 (R): -0.637 -0.244 0.209 -2.483 -0.875 -0.944 RESID 17 (D): 2.347 -0.145 0.370 1.827 0.172 0.710 RESID 18 (L): -2.468 -0.141 0.871 -0.123 -0.835 -0.541 RESID 19 (S): 2.410 -0.146 -1.613 -0.395 0.707 0.080 RESID 20 (R): -1.538 -0.248 0.083 0.680 -0.184 0.218 RESID 21 (A): -1.981 -0.075 1.084 0.340 0.439 0.166 RESID 22 (A): 1.071 -0.040 1.185 0.359 0.755 -0.562 RESID 23 (A): -0.082 -0.211 -1.270 0.194 0.821 1.319 RESID 24 (E): -1.477 -0.228 -0.112 1.383 -0.568 -0.085 RESID 25 (E): -0.358 -0.019 -0.500 0.283 -0.272 0.038 RESID 26 (L): -0.402 -0.132 1.213 0.258 0.873 -0.003 RESID 27 (L): -0.059 -0.092 -1.212 0.378 0.285 0.371 RESID 28 (A): -0.929 -0.138 1.707 0.282 -0.779 0.178 RESID 29 (R): -0.734 -0.334 0.020 0.401 -0.440 -0.444 RESID 30 (A): 2.605 -0.180 3.263 2.076 -0.734 -0.024 RESID 31 (G): -4.936 ----- -0.128 3.033 ----- 0.061 RESID 32 (R): -4.909 0.278 -0.055 -3.098 1.164 -1.275 RESID 33 (D): 10.866 0.068 1.044 1.135 -2.561 1.408 RESID 34 (G): -1.423 ----- 1.452 0.320 ----- 0.848 RESID 35 (S): 4.402 0.277 -0.570 0.823 -0.910 0.560 RESID 36 (F): 3.472 0.244 -2.190 0.665 1.941 0.626 RESID 37 (L): -3.974 -0.315 -0.091 0.833 -0.540 0.072 RESID 38 (V): -0.474 0.181 -1.635 0.202 0.952 0.903 RESID 39 (R): 1.236 0.314 -0.046 -0.035 0.472 0.000 RESID 40 (D): 1.599 -0.113 0.471 0.691 -0.842 1.054 RESID 41 (S): -4.825 -0.354 1.629 0.488 -0.474 -0.330 RESID 42 (E): 5.028 -0.164 1.019 1.737 -0.421 0.962 RESID 43 (S): -5.191 0.075 0.121 0.401 1.031 -0.307 RESID 44 (V): -1.597 0.103 -0.753 -0.237 3.368 -0.542 RESID 45 (A): 1.105 0.159 2.143 0.046 -0.149 0.874 RESID 46 (G): 3.129 ----- -1.424 1.321 ----- 0.110 RESID 47 (A): -8.518 0.559 1.706 -0.947 0.579 -0.510 RESID 48 (F): 0.090 -0.086 -0.220 -0.109 0.601 0.800 RESID 49 (A): 4.455 -0.097 -0.117 0.997 -2.491 0.501 RESID 50 (L): 4.106 -0.400 -1.051 0.384 -1.210 0.935 RESID 51 (C): -0.619 0.578 -0.370 -1.736 2.207 0.089 RESID 52 (V): -2.748 0.138 -0.807 -1.549 1.791 0.445 RESID 53 (L): 1.207 0.046 0.736 -0.101 1.433 0.554 RESID 54 (Y): 0.774 0.211 0.952 1.093 0.819 0.531 RESID 55 (Q): 2.075 -0.152 0.756 0.100 -0.973 0.643 RESID 56 (K): -6.118 -0.455 -0.411 1.046 -0.604 0.257 RESID 57 (H): 0.992 0.101 0.165 -0.387 0.208 0.483 RESID 58 (V): -4.612 -0.273 0.477 1.357 0.214 0.213 RESID 59 (H): 4.158 -0.260 0.252 1.847 -0.734 0.988 RESID 60 (T): 1.809 0.210 0.438 2.066 0.410 0.196 RESID 61 (Y): 2.301 0.172 -0.782 -0.148 1.395 1.084 RESID 62 (R): 1.247 -0.089 -0.426 0.590 -0.108 0.460 RESID 63 (I): 2.379 -0.094 0.660 -0.068 -1.532 0.686 RESID 64 (L): -1.689 0.218 ----- -0.311 1.376 -0.105 RESID 65 (P): ----- 0.616 0.628 -0.228 1.887 ----- RESID 66 (D): 0.759 0.448 1.349 -0.979 -0.413 0.460 RESID 67 (G): -2.107 ----- 0.316 0.071 ----- -0.093 RESID 68 (E): -0.661 -0.112 1.183 1.135 -1.323 1.139 RESID 69 (D): -4.082 0.314 0.988 0.874 0.843 0.339 RESID 70 (F): 3.765 -0.182 1.967 2.666 0.662 1.042 RESID 71 (L): 2.531 -0.360 -0.541 0.472 3.950 0.783 RESID 72 (A): -6.195 0.438 0.325 0.764 2.172 -0.001 RESID 73 (V): -2.319 0.158 -0.702 -0.125 0.333 0.898 RESID 74 (Q): 0.682 0.089 -0.778 0.169 1.103 0.204 RESID 75 (T): -2.191 0.240 -0.178 -1.518 0.543 0.161 RESID 76 (S): 0.842 0.361 0.476 -0.450 0.820 0.072 RESID 77 (Q): 2.953 0.169 0.178 0.346 0.817 -0.047 RESID 78 (G): 2.368 ----- -0.737 -0.462 ----- 0.037 RESID 79 (V): -3.680 0.447 ----- -0.737 0.590 -0.198 RESID 80 (P): ----- 0.050 0.589 0.904 -0.041 ----- RESID 81 (V): -1.552 0.035 -0.285 0.054 0.745 0.004 RESID 82 (R): -3.547 -0.093 -0.499 0.462 -0.147 -0.045 RESID 83 (R): -3.123 0.678 0.958 -0.360 2.010 -0.157 RESID 84 (F): 0.562 0.137 -1.167 0.136 1.714 0.945 RESID 85 (Q): -0.331 -0.147 -0.177 -0.364 1.047 0.739 RESID 86 (T): -6.942 0.291 -0.246 -1.202 3.001 -0.335 RESID 87 (L): -0.708 -0.054 0.645 -0.101 0.579 0.582 RESID 88 (G): -0.586 ----- 0.727 0.218 ----- 0.861 RESID 89 (E): 0.528 -0.106 -0.942 0.220 1.844 0.195 RESID 90 (L): 2.176 0.187 -1.238 1.821 0.559 -0.074 RESID 91 (I): 1.310 -0.614 -0.543 -1.143 -1.387 0.100 RESID 92 (G): -4.255 ----- 0.790 -0.027 ----- 0.008 RESID 93 (L): 1.304 -0.183 0.970 0.584 -1.783 -0.019 RESID 94 (Y): -3.330 -0.444 -1.679 4.390 0.681 -0.323 RESID 95 (A): 2.136 0.096 0.531 0.932 0.335 -0.294 RESID 96 (Q): -0.199 -0.301 ----- 0.864 -0.847 0.117 RESID 97 (P): ----- -0.163 -0.164 0.798 0.440 ----- RESID 98 (N): -1.560 0.076 0.847 0.117 -0.458 0.245 RESID 99 (Q): -3.676 0.158 0.992 -1.095 0.555 0.160 RESID 100 (G): 0.387 ----- 0.494 0.279 ----- 0.463 RESID 101 (L): -1.979 0.123 -0.227 -1.896 1.745 0.607 RESID 102 (V): -11.179 -0.355 -1.739 -1.204 -1.438 -1.847 RESID 103 (C): -1.552 -0.070 -2.556 0.303 -0.313 -0.535 RESID 104 (A): -2.453 -0.096 -1.139 0.014 -0.280 -0.165 RESID 105 (L): -4.853 0.156 -0.819 -1.149 -1.719 -0.486 RESID 106 (L): -3.517 -0.126 1.474 0.341 2.076 0.268 RESID 107 (L): -0.362 0.093 ----- 0.311 1.434 0.153 RESID 108 (P): ----- -0.489 -0.689 -2.601 0.501 ----- DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 94 Average Difference: 0.627 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 90 Average Difference: 0.008 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 95 Average Difference: -0.100 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 99 Average Difference: -0.190 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 91 Average Difference: -0.242 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 94 Average Difference: -0.202 +/- 0.556 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.664 0.336 RESID 10 (H): CA 55.900 55.900 56.445 -0.545 RESID 10 (H): CB 29.900 29.900 30.693 -0.793 RESID 11 (M): N 120.400 120.400 118.072 2.328 RESID 11 (M): HA 4.000 4.000 4.002 -0.002 RESID 11 (M): C 177.500 177.500 175.458 2.042 RESID 11 (M): CA 54.100 54.100 55.638 -1.538 RESID 11 (M): CB 31.500 31.500 31.503 -0.003 RESID 11 (M): H 7.800 7.800 8.277 -0.477 RESID 12 (S): N 118.600 118.600 116.357 2.243 RESID 12 (S): HA 3.860 3.860 4.065 -0.205 RESID 12 (S): C 173.900 173.900 175.052 -1.152 RESID 12 (S): CA 61.200 61.200 57.130 4.070 RESID 12 (S): CB 62.500 62.500 61.407 1.093 RESID 12 (S): H 8.520 8.520 8.111 0.409 RESID 13 (W): N 113.400 113.400 119.926 -6.526 RESID 13 (W): HA 4.890 4.890 3.891 0.999 RESID 13 (W): C 176.000 176.000 174.426 1.574 RESID 13 (W): CA 53.800 53.800 58.608 -4.808 RESID 13 (W): CB 30.100 30.100 27.290 2.810 RESID 13 (W): H 6.180 6.180 8.144 -1.964 RESID 14 (Y): N 123.200 123.200 126.027 -2.827 RESID 14 (Y): HA 5.570 5.570 4.530 1.040 RESID 14 (Y): C 174.700 174.700 174.348 0.352 RESID 14 (Y): CA 56.000 56.000 58.285 -2.284 RESID 14 (Y): CB 37.900 37.900 38.136 -0.235 RESID 14 (Y): H 7.430 7.430 6.739 0.691 RESID 15 (H): N 126.900 126.900 126.879 0.021 RESID 15 (H): HA 4.550 4.550 4.693 -0.143 RESID 15 (H): C 173.300 173.300 175.579 -2.279 RESID 15 (H): CA 53.100 53.100 54.898 -1.798 RESID 15 (H): CB 30.400 30.400 32.854 -2.454 RESID 15 (H): H 8.680 8.680 8.392 0.288 RESID 16 (R): N 122.500 122.500 119.678 2.822 RESID 16 (R): HA 3.950 3.950 4.266 -0.316 RESID 16 (R): C 176.100 176.100 175.918 0.182 RESID 16 (R): CA 57.300 57.300 55.834 1.466 RESID 16 (R): CB 30.100 30.100 30.786 -0.686 RESID 16 (R): H 7.740 7.740 8.587 -0.847 RESID 17 (D): N 119.100 119.100 119.806 -0.706 RESID 17 (D): HA 4.520 4.520 4.815 -0.295 RESID 17 (D): C 174.900 174.900 175.835 -0.935 RESID 17 (D): CA 54.800 54.800 54.534 0.266 RESID 17 (D): CB 39.900 39.900 39.932 -0.032 RESID 17 (D): H 8.900 8.900 8.478 0.422 RESID 18 (L): N 121.000 121.000 125.252 -4.252 RESID 18 (L): HA 4.510 4.510 4.627 -0.117 RESID 18 (L): C 176.300 176.300 174.874 1.426 RESID 18 (L): CA 54.500 54.500 53.872 0.628 RESID 18 (L): CB 44.800 44.800 46.378 -1.578 RESID 18 (L): H 7.280 7.280 8.210 -0.930 RESID 19 (S): N 123.400 123.400 120.732 2.668 RESID 19 (S): HA 4.440 4.440 4.857 -0.417 RESID 19 (S): C 173.900 173.900 175.011 -1.111 RESID 19 (S): CA 57.700 57.700 57.400 0.300 RESID 19 (S): CB 65.200 65.200 65.463 -0.263 RESID 19 (S): H 8.650 8.650 8.488 0.162 RESID 20 (R): N 121.700 121.700 121.023 0.677 RESID 20 (R): HA 3.710 3.710 4.045 -0.335 RESID 20 (R): C 178.200 178.200 178.385 -0.185 RESID 20 (R): CA 60.600 60.600 60.029 0.571 RESID 20 (R): CB 30.100 30.100 29.957 0.143 RESID 20 (R): H 8.970 8.970 8.886 0.084 RESID 21 (A): N 119.900 119.900 119.372 0.528 RESID 21 (A): HA 4.040 4.040 4.358 -0.318 RESID 21 (A): C 180.600 180.600 179.484 1.116 RESID 21 (A): CA 55.200 55.200 54.689 0.511 RESID 21 (A): CB 18.300 18.300 18.112 0.188 RESID 21 (A): H 8.670 8.670 8.476 0.194 RESID 22 (A): N 121.000 121.000 120.513 0.487 RESID 22 (A): HA 4.130 4.130 4.052 0.078 RESID 22 (A): C 180.900 180.900 179.398 1.502 RESID 22 (A): CA 54.700 54.700 54.492 0.208 RESID 22 (A): CB 19.000 19.000 18.288 0.712 RESID 22 (A): H 7.890 7.890 7.673 0.217 RESID 23 (A): N 121.700 121.700 121.656 0.044 RESID 23 (A): HA 3.880 3.880 3.943 -0.063 RESID 23 (A): C 178.700 178.700 179.601 -0.901 RESID 23 (A): CA 55.100 55.100 55.020 0.080 RESID 23 (A): CB 19.200 19.200 18.468 0.732 RESID 23 (A): H 8.570 8.570 7.983 0.587 RESID 24 (E): N 116.500 116.500 117.759 -1.259 RESID 24 (E): HA 3.760 3.760 3.973 -0.213 RESID 24 (E): C 178.900 178.900 178.731 0.169 RESID 24 (E): CA 60.500 60.500 59.067 1.433 RESID 24 (E): CB 28.500 28.500 29.077 -0.577 RESID 24 (E): H 8.200 8.200 8.459 -0.259 RESID 25 (E): N 120.000 120.000 120.971 -0.971 RESID 25 (E): HA 4.060 4.060 4.088 -0.028 RESID 25 (E): C 178.400 178.400 178.733 -0.333 RESID 25 (E): CA 59.400 59.400 58.854 0.546 RESID 25 (E): CB 29.500 29.500 29.571 -0.071 RESID 25 (E): H 7.690 7.690 7.673 0.017 RESID 26 (L): N 120.200 120.200 121.316 -1.116 RESID 26 (L): HA 3.910 3.910 4.019 -0.109 RESID 26 (L): C 180.200 180.200 178.832 1.368 RESID 26 (L): CA 58.200 58.200 57.551 0.649 RESID 26 (L): CB 42.400 42.400 41.708 0.692 RESID 26 (L): H 7.840 7.840 7.574 0.266 RESID 27 (L): N 117.800 117.800 118.899 -1.099 RESID 27 (L): HA 3.980 3.980 3.888 0.092 RESID 27 (L): C 177.800 177.800 179.379 -1.579 RESID 27 (L): CA 57.600 57.600 57.998 -0.398 RESID 27 (L): CB 41.900 41.900 41.384 0.516 RESID 27 (L): H 7.960 7.960 8.321 -0.361 RESID 28 (A): N 120.600 120.600 119.094 1.506 RESID 28 (A): HA 3.900 3.900 4.057 -0.157 RESID 28 (A): C 180.900 180.900 178.196 2.704 RESID 28 (A): CA 55.200 55.200 54.534 0.666 RESID 28 (A): CB 17.900 17.900 18.788 -0.888 RESID 28 (A): H 8.160 8.160 7.806 0.354 RESID 29 (R): N 116.200 116.200 117.527 -1.327 RESID 29 (R): HA 3.960 3.960 4.215 -0.255 RESID 29 (R): C 178.000 178.000 178.327 -0.327 RESID 29 (R): CA 58.600 58.600 58.174 0.426 RESID 29 (R): CB 30.300 30.300 31.009 -0.709 RESID 29 (R): H 7.760 7.760 7.624 0.136 RESID 30 (A): N 123.200 123.200 120.335 2.865 RESID 30 (A): HA 4.200 4.200 4.272 -0.072 RESID 30 (A): C 182.000 182.000 178.812 3.188 RESID 30 (A): CA 54.900 54.900 53.938 0.962 RESID 30 (A): CB 18.700 18.700 19.199 -0.499 RESID 30 (A): H 7.580 7.580 7.849 -0.269 RESID 31 (G): N 102.400 102.400 107.115 -4.715 RESID 31 (G): C 174.800 174.800 172.576 2.224 RESID 31 (G): CA 48.100 48.100 44.177 3.923 RESID 31 (G): H 7.690 7.690 7.793 -0.103 RESID 32 (R): N 121.100 121.100 124.152 -3.052 RESID 32 (R): HA 4.460 4.460 4.195 0.265 RESID 32 (R): C 176.500 176.500 175.694 0.806 RESID 32 (R): CA 55.400 55.400 56.797 -1.397 RESID 32 (R): CB 32.600 32.600 29.816 2.784 RESID 32 (R): H 7.040 7.040 8.419 -1.379 RESID 33 (D): N 126.100 126.100 124.564 1.536 RESID 33 (D): HA 4.770 4.770 4.513 0.257 RESID 33 (D): C 176.800 176.800 175.167 1.633 RESID 33 (D): CA 56.000 56.000 54.848 1.152 RESID 33 (D): CB 41.000 41.000 40.536 0.464 RESID 33 (D): H 9.110 9.110 8.301 0.809 RESID 34 (G): N 109.400 109.400 111.051 -1.651 RESID 34 (G): C 175.800 175.800 174.625 1.175 RESID 34 (G): CA 46.000 46.000 45.311 0.689 RESID 34 (G): H 9.440 9.440 8.415 1.025 RESID 35 (S): N 120.400 120.400 115.673 4.727 RESID 35 (S): HA 5.990 5.990 5.562 0.428 RESID 35 (S): C 173.400 173.400 174.203 -0.803 RESID 35 (S): CA 59.800 59.800 57.559 2.241 RESID 35 (S): CB 63.700 63.700 64.843 -1.143 RESID 35 (S): H 8.050 8.050 7.508 0.542 RESID 36 (F): N 122.000 122.000 116.256 5.744 RESID 36 (F): HA 6.040 6.040 5.725 0.315 RESID 36 (F): C 170.900 170.900 173.209 -2.309 RESID 36 (F): CA 56.300 56.300 56.293 0.007 RESID 36 (F): CB 44.400 44.400 42.867 1.533 RESID 36 (F): H 8.730 8.730 8.497 0.233 RESID 37 (L): N 112.500 112.500 114.864 -2.364 RESID 37 (L): HA 5.050 5.050 5.200 -0.150 RESID 37 (L): C 175.100 175.100 174.845 0.255 RESID 37 (L): CA 54.500 54.500 54.087 0.413 RESID 37 (L): CB 45.200 45.200 45.585 -0.385 RESID 37 (L): H 9.000 9.000 8.757 0.243 RESID 38 (V): N 120.200 120.200 119.308 0.892 RESID 38 (V): HA 5.480 5.480 5.488 -0.008 RESID 38 (V): C 173.600 173.600 175.230 -1.630 RESID 38 (V): CA 61.200 61.200 60.849 0.351 RESID 38 (V): CB 35.200 35.200 35.259 -0.059 RESID 38 (V): H 9.830 9.830 8.899 0.931 RESID 39 (R): N 124.000 124.000 122.224 1.776 RESID 39 (R): HA 5.520 5.520 4.892 0.628 RESID 39 (R): C 174.700 174.700 173.925 0.775 RESID 39 (R): CA 52.800 52.800 54.293 -1.493 RESID 39 (R): CB 34.200 34.200 33.970 0.230 RESID 39 (R): H 9.240 9.240 8.946 0.294 RESID 40 (D): N 122.800 122.800 121.697 1.103 RESID 40 (D): HA 4.950 4.950 4.978 -0.028 RESID 40 (D): C 176.500 176.500 175.806 0.694 RESID 40 (D): CA 55.900 55.900 53.890 2.010 RESID 40 (D): CB 40.900 40.900 42.101 -1.201 RESID 40 (D): H 9.060 9.060 8.686 0.374 RESID 41 (S): N 113.600 113.600 123.561 -9.961 RESID 41 (S): HA 4.200 4.200 4.710 -0.510 RESID 41 (S): C 175.700 175.700 174.678 1.022 RESID 41 (S): CA 58.400 58.400 57.807 0.593 RESID 41 (S): CB 63.900 63.900 63.100 0.800 RESID 41 (S): H 7.870 7.870 8.401 -0.531 RESID 42 (E): N 127.200 127.200 126.542 0.658 RESID 42 (E): HA 4.390 4.390 3.956 0.434 RESID 42 (E): C 176.500 176.500 176.966 -0.466 RESID 42 (E): CA 57.700 57.700 59.479 -1.779 RESID 42 (E): CB 29.500 29.500 29.759 -0.259 RESID 42 (E): H 9.600 9.600 8.281 1.319 RESID 43 (S): N 113.400 113.400 114.543 -1.143 RESID 43 (S): HA 4.590 4.590 4.497 0.093 RESID 43 (S): C 174.000 174.000 173.842 0.158 RESID 43 (S): CA 59.400 59.400 58.508 0.892 RESID 43 (S): CB 65.100 65.100 61.495 3.605 RESID 43 (S): H 8.110 8.110 8.370 -0.260 RESID 44 (V): N 123.200 123.200 120.116 3.084 RESID 44 (V): HA 4.140 4.140 4.297 -0.157 RESID 44 (V): C 174.800 174.800 174.923 -0.123 RESID 44 (V): CA 61.700 61.700 63.750 -2.050 RESID 44 (V): CB 33.700 33.700 34.002 -0.302 RESID 44 (V): H 7.620 7.620 7.663 -0.043 RESID 45 (A): N 130.900 130.900 122.314 8.586 RESID 45 (A): HA 4.150 4.150 4.395 -0.245 RESID 45 (A): C 178.700 178.700 176.964 1.736 RESID 45 (A): CA 53.700 53.700 52.319 1.381 RESID 45 (A): CB 18.100 18.100 19.663 -1.562 RESID 45 (A): H 8.480 8.480 8.320 0.160 RESID 46 (G): N 111.400 111.400 108.694 2.706 RESID 46 (G): C 171.700 171.700 172.907 -1.207 RESID 46 (G): CA 45.400 45.400 45.276 0.124 RESID 46 (G): H 8.600 8.600 8.223 0.377 RESID 47 (A): N 117.600 117.600 124.607 -7.007 RESID 47 (A): HA 4.880 4.880 4.582 0.298 RESID 47 (A): C 177.200 177.200 174.779 2.421 RESID 47 (A): CA 49.800 49.800 51.362 -1.562 RESID 47 (A): CB 21.700 21.700 22.310 -0.610 RESID 47 (A): H 7.340 7.340 7.401 -0.061 RESID 48 (F): N 117.100 117.100 119.258 -2.158 RESID 48 (F): HA 5.370 5.370 5.665 -0.295 RESID 48 (F): C 174.100 174.100 174.522 -0.422 RESID 48 (F): CA 56.500 56.500 56.266 0.235 RESID 48 (F): CB 43.900 43.900 42.949 0.951 RESID 48 (F): H 9.160 9.160 8.464 0.696 RESID 49 (A): N 125.600 125.600 124.615 0.985 RESID 49 (A): HA 5.190 5.190 5.495 -0.305 RESID 49 (A): C 174.900 174.900 175.438 -0.538 RESID 49 (A): CA 51.200 51.200 49.825 1.375 RESID 49 (A): CB 20.400 20.400 22.136 -1.736 RESID 49 (A): H 9.630 9.630 9.282 0.348 RESID 50 (L): N 127.100 127.100 124.696 2.404 RESID 50 (L): HA 5.070 5.070 5.580 -0.510 RESID 50 (L): C 174.500 174.500 175.850 -1.350 RESID 50 (L): CA 54.000 54.000 53.710 0.290 RESID 50 (L): CB 43.900 43.900 44.300 -0.400 RESID 50 (L): H 9.350 9.350 8.615 0.735 RESID 51 (C): N 127.300 127.300 129.109 -1.809 RESID 51 (C): HA 5.410 5.410 5.336 0.074 RESID 51 (C): C 173.000 173.000 173.281 -0.281 RESID 51 (C): CA 57.200 57.200 56.443 0.757 RESID 51 (C): CB 30.400 30.400 28.154 2.246 RESID 51 (C): H 9.300 9.300 9.103 0.197 RESID 52 (V): N 123.100 123.100 130.309 -7.209 RESID 52 (V): HA 5.160 5.160 4.759 0.401 RESID 52 (V): C 173.800 173.800 174.352 -0.552 RESID 52 (V): CA 59.900 59.900 61.547 -1.647 RESID 52 (V): CB 36.300 36.300 34.056 2.244 RESID 52 (V): H 9.460 9.460 9.229 0.231 RESID 53 (L): N 130.700 130.700 130.116 0.584 RESID 53 (L): HA 4.980 4.980 5.096 -0.116 RESID 53 (L): C 175.200 175.200 175.057 0.143 RESID 53 (L): CA 54.000 54.000 53.831 0.169 RESID 53 (L): CB 45.300 45.300 43.565 1.735 RESID 53 (L): H 9.320 9.320 8.489 0.831 RESID 54 (Y): N 125.700 125.700 127.386 -1.686 RESID 54 (Y): HA 4.910 4.910 4.809 0.101 RESID 54 (Y): C 175.400 175.400 173.934 1.466 RESID 54 (Y): CA 58.700 58.700 58.042 0.658 RESID 54 (Y): CB 41.700 41.700 41.279 0.421 RESID 54 (Y): H 9.260 9.260 8.863 0.397 RESID 55 (Q): N 129.900 129.900 128.996 0.904 RESID 55 (Q): HA 3.700 3.700 3.698 0.002 RESID 55 (Q): C 175.900 175.900 174.807 1.093 RESID 55 (Q): CA 56.700 56.700 56.816 -0.116 RESID 55 (Q): CB 25.600 25.600 27.412 -1.812 RESID 55 (Q): H 9.750 9.750 8.931 0.819 RESID 56 (K): N 107.600 107.600 113.780 -6.180 RESID 56 (K): HA 3.440 3.440 3.837 -0.397 RESID 56 (K): C 174.800 174.800 174.917 -0.117 RESID 56 (K): CA 58.400 58.400 57.326 1.074 RESID 56 (K): CB 29.800 29.800 30.407 -0.607 RESID 56 (K): H 8.920 8.920 8.525 0.395 RESID 57 (H): N 118.200 118.200 116.733 1.467 RESID 57 (H): HA 4.900 4.900 4.775 0.125 RESID 57 (H): C 173.400 173.400 173.824 -0.424 RESID 57 (H): CA 54.300 54.300 54.874 -0.574 RESID 57 (H): CB 31.900 31.900 31.921 -0.021 RESID 57 (H): H 7.980 7.980 7.531 0.449 RESID 58 (V): N 124.500 124.500 126.774 -2.274 RESID 58 (V): HA 4.340 4.340 4.607 -0.267 RESID 58 (V): C 175.700 175.700 175.438 0.262 RESID 58 (V): CA 63.100 63.100 62.145 0.955 RESID 58 (V): CB 32.000 32.000 31.807 0.193 RESID 58 (V): H 8.800 8.800 8.590 0.210 RESID 59 (H): N 132.200 132.200 129.049 3.151 RESID 59 (H): HA 4.520 4.520 4.836 -0.316 RESID 59 (H): C 174.100 174.100 173.993 0.107 RESID 59 (H): CA 55.700 55.700 53.801 1.899 RESID 59 (H): CB 32.200 32.200 32.446 -0.246 RESID 59 (H): H 9.830 9.830 9.017 0.813 RESID 60 (T): N 119.300 119.300 122.910 -3.610 RESID 60 (T): HA 5.280 5.280 5.101 0.179 RESID 60 (T): C 173.700 173.700 173.477 0.223 RESID 60 (T): CA 62.100 62.100 61.273 0.827 RESID 60 (T): CB 70.300 70.300 70.312 -0.012 RESID 60 (T): H 8.420 8.420 8.551 -0.131 RESID 61 (Y): N 127.000 127.000 124.946 2.054 RESID 61 (Y): HA 4.800 4.800 4.842 -0.042 RESID 61 (Y): C 175.000 175.000 175.128 -0.128 RESID 61 (Y): CA 56.500 56.500 57.122 -0.622 RESID 61 (Y): CB 40.900 40.900 39.574 1.326 RESID 61 (Y): H 9.810 9.810 8.735 1.075 RESID 62 (R): N 124.200 124.200 125.566 -1.366 RESID 62 (R): HA 4.710 4.710 4.662 0.048 RESID 62 (R): C 175.000 175.000 175.672 -0.672 RESID 62 (R): CA 56.900 56.900 56.138 0.762 RESID 62 (R): CB 31.500 31.500 29.807 1.693 RESID 62 (R): H 9.240 9.240 8.765 0.475 RESID 63 (I): N 124.100 124.100 124.979 -0.879 RESID 63 (I): HA 4.760 4.760 4.182 0.578 RESID 63 (I): C 174.900 174.900 175.293 -0.393 RESID 63 (I): CA 60.500 60.500 60.845 -0.345 RESID 63 (I): CB 39.600 39.600 39.296 0.304 RESID 63 (I): H 8.810 8.810 8.439 0.371 RESID 64 (L): N 126.200 126.200 127.667 -1.467 RESID 64 (L): HA 5.200 5.200 4.818 0.382 RESID 64 (L): CA 51.600 51.600 52.520 -0.920 RESID 64 (L): CB 44.200 44.200 41.658 2.542 RESID 64 (L): H 8.660 8.660 8.943 -0.283 RESID 65 (P): HA 5.230 5.230 4.540 0.690 RESID 65 (P): C 177.000 177.000 176.319 0.681 RESID 65 (P): CA 62.500 62.500 64.585 -2.085 RESID 65 (P): CB 32.300 32.300 32.678 -0.378 RESID 66 (D): N 124.500 124.500 114.759 9.741 RESID 66 (D): HA 4.900 4.900 4.761 0.139 RESID 66 (D): C 177.200 177.200 176.445 0.755 RESID 66 (D): CA 52.600 52.600 53.504 -0.904 RESID 66 (D): CB 43.000 43.000 42.810 0.190 RESID 66 (D): H 8.650 8.650 7.764 0.886 RESID 67 (G): N 108.300 108.300 110.275 -1.975 RESID 67 (G): C 174.700 174.700 173.890 0.810 RESID 67 (G): CA 45.900 45.900 45.461 0.440 RESID 67 (G): H 8.420 8.420 8.590 -0.170 RESID 68 (E): N 120.300 120.300 120.646 -0.346 RESID 68 (E): HA 4.340 4.340 4.497 -0.157 RESID 68 (E): C 176.100 176.100 174.989 1.111 RESID 68 (E): CA 56.800 56.800 56.109 0.691 RESID 68 (E): CB 30.300 30.300 30.508 -0.208 RESID 68 (E): H 8.580 8.580 8.603 -0.023 RESID 69 (D): N 115.000 115.000 118.516 -3.516 RESID 69 (D): HA 4.520 4.520 4.724 -0.204 RESID 69 (D): C 175.500 175.500 173.747 1.753 RESID 69 (D): CA 55.900 55.900 53.216 2.684 RESID 69 (D): CB 40.600 40.600 42.666 -2.066 RESID 69 (D): H 8.360 8.360 7.763 0.597 RESID 70 (F): N 117.200 117.200 117.942 -0.742 RESID 70 (F): HA 4.990 4.990 4.745 0.245 RESID 70 (F): C 175.700 175.700 175.203 0.497 RESID 70 (F): CA 57.600 57.600 56.949 0.651 RESID 70 (F): CB 41.700 41.700 42.299 -0.599 RESID 70 (F): H 8.120 8.120 8.212 -0.092 RESID 71 (L): N 120.900 120.900 119.815 1.085 RESID 71 (L): HA 4.950 4.950 5.250 -0.300 RESID 71 (L): C 175.900 175.900 175.782 0.118 RESID 71 (L): CA 53.900 53.900 54.197 -0.297 RESID 71 (L): CB 45.700 45.700 42.149 3.551 RESID 71 (L): H 9.330 9.330 8.414 0.916 RESID 72 (A): N 121.500 121.500 127.247 -5.747 RESID 72 (A): HA 5.210 5.210 5.050 0.160 RESID 72 (A): C 176.900 176.900 176.346 0.554 RESID 72 (A): CA 51.500 51.500 50.201 1.299 RESID 72 (A): CB 23.000 23.000 21.766 1.234 RESID 72 (A): H 8.670 8.670 8.210 0.460 RESID 73 (V): N 122.700 122.700 121.291 1.409 RESID 73 (V): HA 4.580 4.580 4.193 0.387 RESID 73 (V): C 175.100 175.100 175.807 -0.707 RESID 73 (V): CA 61.800 61.800 61.845 -0.045 RESID 73 (V): CB 33.800 33.800 32.567 1.233 RESID 73 (V): H 9.310 9.310 8.056 1.254 RESID 74 (Q): N 128.600 128.600 126.126 2.474 RESID 74 (Q): HA 4.710 4.710 4.653 0.057 RESID 74 (Q): C 175.900 175.900 176.413 -0.513 RESID 74 (Q): CA 55.100 55.100 55.156 -0.056 RESID 74 (Q): CB 29.700 29.700 27.607 2.093 RESID 74 (Q): H 9.090 9.090 8.776 0.314 RESID 75 (T): N 117.700 117.700 117.115 0.585 RESID 75 (T): HA 4.490 4.490 4.603 -0.113 RESID 75 (T): C 174.700 174.700 175.052 -0.352 RESID 75 (T): CA 62.200 62.200 62.898 -0.698 RESID 75 (T): CB 69.800 69.800 69.566 0.235 RESID 75 (T): H 8.510 8.510 8.280 0.230 RESID 76 (S): N 115.300 115.300 114.668 0.632 RESID 76 (S): HA 4.540 4.540 4.557 -0.017 RESID 76 (S): C 174.200 174.200 172.466 1.734 RESID 76 (S): CA 58.600 58.600 58.204 0.396 RESID 76 (S): CB 64.200 64.200 65.134 -0.934 RESID 76 (S): H 8.250 8.250 7.924 0.326 RESID 77 (Q): N 120.500 120.500 124.334 -3.834 RESID 77 (Q): HA 4.220 4.220 4.303 -0.083 RESID 77 (Q): C 176.900 176.900 176.400 0.500 RESID 77 (Q): CA 57.300 57.300 57.299 0.001 RESID 77 (Q): CB 28.900 28.900 29.145 -0.245 RESID 77 (Q): H 8.510 8.510 8.461 0.049 RESID 78 (G): N 110.300 110.300 113.595 -3.295 RESID 78 (G): C 173.800 173.800 173.709 0.091 RESID 78 (G): CA 45.500 45.500 44.695 0.805 RESID 78 (G): H 8.610 8.610 8.781 -0.171 RESID 79 (V): N 119.500 119.500 120.439 -0.939 RESID 79 (V): HA 4.550 4.550 4.343 0.207 RESID 79 (V): CA 59.500 59.500 60.570 -1.070 RESID 79 (V): CB 32.800 32.800 32.015 0.785 RESID 79 (V): H 7.400 7.400 7.798 -0.398 RESID 80 (P): HA 4.420 4.420 4.463 -0.043 RESID 80 (P): C 176.900 176.900 175.995 0.905 RESID 80 (P): CA 63.300 63.300 63.069 0.231 RESID 80 (P): CB 32.300 32.300 31.837 0.463 RESID 81 (V): N 121.600 121.600 122.693 -1.093 RESID 81 (V): HA 4.040 4.040 4.287 -0.247 RESID 81 (V): C 175.800 175.800 176.179 -0.379 RESID 81 (V): CA 63.000 63.000 61.165 1.835 RESID 81 (V): CB 32.800 32.800 33.201 -0.401 RESID 81 (V): H 8.390 8.390 8.202 0.188 RESID 82 (R): N 125.400 125.400 126.106 -0.706 RESID 82 (R): HA 4.450 4.450 4.572 -0.122 RESID 82 (R): C 173.900 173.900 174.414 -0.514 RESID 82 (R): CA 55.000 55.000 53.309 1.691 RESID 82 (R): CB 32.300 32.300 32.135 0.165 RESID 82 (R): H 8.170 8.170 8.284 -0.114 RESID 83 (R): N 121.200 121.200 120.889 0.311 RESID 83 (R): HA 5.330 5.330 4.204 1.126 RESID 83 (R): C 175.600 175.600 175.238 0.362 RESID 83 (R): CA 54.500 54.500 55.285 -0.784 RESID 83 (R): CB 33.500 33.500 31.564 1.936 RESID 83 (R): H 8.060 8.060 8.232 -0.172 RESID 84 (F): N 118.600 118.600 118.849 -0.249 RESID 84 (F): HA 4.950 4.950 5.062 -0.112 RESID 84 (F): C 175.200 175.200 176.462 -1.262 RESID 84 (F): CA 57.100 57.100 56.167 0.933 RESID 84 (F): CB 44.500 44.500 42.413 2.087 RESID 84 (F): H 9.320 9.320 8.187 1.133 RESID 85 (Q): N 120.800 120.800 119.113 1.687 RESID 85 (Q): HA 4.050 4.050 4.659 -0.609 RESID 85 (Q): C 176.000 176.000 176.041 -0.041 RESID 85 (Q): CA 58.400 58.400 56.998 1.403 RESID 85 (Q): CB 30.300 30.300 30.199 0.101 RESID 85 (Q): H 9.660 9.660 9.218 0.442 RESID 86 (T): N 103.000 103.000 112.473 -9.473 RESID 86 (T): HA 4.810 4.810 4.507 0.303 RESID 86 (T): C 174.500 174.500 174.016 0.484 RESID 86 (T): CA 58.700 58.700 59.911 -1.211 RESID 86 (T): CB 73.400 73.400 70.279 3.121 RESID 86 (T): H 7.260 7.260 7.554 -0.294 RESID 87 (L): N 122.200 122.200 123.846 -1.646 RESID 87 (L): HA 3.830 3.830 4.037 -0.207 RESID 87 (L): C 178.600 178.600 178.167 0.433 RESID 87 (L): CA 57.100 57.100 57.434 -0.334 RESID 87 (L): CB 42.400 42.400 41.792 0.608 RESID 87 (L): H 9.150 9.150 8.687 0.463 RESID 88 (G): N 105.200 105.200 105.887 -0.687 RESID 88 (G): C 176.900 176.900 175.626 1.274 RESID 88 (G): CA 47.400 47.400 46.996 0.404 RESID 88 (G): H 8.870 8.870 7.991 0.879 RESID 89 (E): N 122.000 122.000 121.976 0.024 RESID 89 (E): HA 3.930 3.930 4.088 -0.159 RESID 89 (E): C 177.600 177.600 177.872 -0.272 RESID 89 (E): CA 58.900 58.900 58.081 0.819 RESID 89 (E): CB 31.000 31.000 29.494 1.506 RESID 89 (E): H 7.670 7.670 7.341 0.329 RESID 90 (L): N 122.300 122.300 120.676 1.624 RESID 90 (L): HA 2.430 2.430 1.998 0.432 RESID 90 (L): C 177.200 177.200 178.094 -0.894 RESID 90 (L): CA 58.700 58.700 57.310 1.390 RESID 90 (L): CB 42.100 42.100 41.656 0.444 RESID 90 (L): H 6.880 6.880 7.211 -0.331 RESID 91 (I): N 118.800 118.800 116.711 2.089 RESID 91 (I): HA 3.110 3.110 3.476 -0.366 RESID 91 (I): C 177.700 177.700 178.248 -0.548 RESID 91 (I): CA 61.400 61.400 62.777 -1.377 RESID 91 (I): CB 35.400 35.400 35.809 -0.409 RESID 91 (I): H 7.880 7.880 7.668 0.212 RESID 92 (G): N 103.900 103.900 108.812 -4.912 RESID 92 (G): C 176.400 176.400 176.288 0.112 RESID 92 (G): CA 46.800 46.800 47.121 -0.321 RESID 92 (G): H 7.570 7.570 7.608 -0.038 RESID 93 (L): N 123.200 123.200 121.002 2.198 RESID 93 (L): HA 4.080 4.080 4.332 -0.252 RESID 93 (L): C 179.100 179.100 179.186 -0.086 RESID 93 (L): CA 57.400 57.400 56.917 0.483 RESID 93 (L): CB 40.800 40.800 41.962 -1.162 RESID 93 (L): H 7.360 7.360 7.621 -0.261 RESID 94 (Y): N 114.000 114.000 117.236 -3.236 RESID 94 (Y): HA 4.230 4.230 4.404 -0.174 RESID 94 (Y): C 175.600 175.600 176.694 -1.094 RESID 94 (Y): CA 60.200 60.200 57.951 2.249 RESID 94 (Y): CB 36.600 36.600 36.715 -0.115 RESID 94 (Y): H 7.380 7.380 8.072 -0.692 RESID 95 (A): N 123.100 123.100 120.942 2.158 RESID 95 (A): HA 4.360 4.360 4.043 0.317 RESID 95 (A): C 177.300 177.300 177.399 -0.099 RESID 95 (A): CA 53.900 53.900 52.380 1.520 RESID 95 (A): CB 19.000 19.000 18.332 0.668 RESID 95 (A): H 7.330 7.330 7.274 0.056 RESID 96 (Q): N 116.500 116.500 119.723 -3.223 RESID 96 (Q): HA 4.540 4.540 4.480 0.060 RESID 96 (Q): CA 53.000 53.000 53.377 -0.377 RESID 96 (Q): CB 28.600 28.600 28.696 -0.096 RESID 96 (Q): H 7.620 7.620 7.204 0.416 RESID 97 (P): HA 4.240 4.240 4.222 0.018 RESID 97 (P): C 176.800 176.800 177.038 -0.238 RESID 97 (P): CA 62.800 62.800 62.043 0.757 RESID 97 (P): CB 32.800 32.800 32.522 0.278 RESID 98 (N): N 114.900 114.900 118.383 -3.483 RESID 98 (N): HA 4.480 4.480 4.263 0.217 RESID 98 (N): C 175.100 175.100 173.929 1.171 RESID 98 (N): CA 54.300 54.300 54.212 0.088 RESID 98 (N): CB 36.900 36.900 37.513 -0.612 RESID 98 (N): H 8.960 8.960 8.727 0.233 RESID 99 (Q): N 115.400 115.400 118.951 -3.551 RESID 99 (Q): HA 4.500 4.500 4.288 0.212 RESID 99 (Q): C 176.100 176.100 174.481 1.619 RESID 99 (Q): CA 54.300 54.300 55.744 -1.444 RESID 99 (Q): CB 29.600 29.600 29.522 0.078 RESID 99 (Q): H 8.610 8.610 8.441 0.169 RESID 100 (G): N 107.400 107.400 107.276 0.124 RESID 100 (G): C 174.600 174.600 173.896 0.704 RESID 100 (G): CA 45.400 45.400 45.181 0.219 RESID 100 (G): H 8.460 8.460 7.933 0.527 RESID 101 (L): N 118.400 118.400 122.061 -3.661 RESID 101 (L): HA 4.380 4.380 4.347 0.033 RESID 101 (L): C 178.000 178.000 178.322 -0.322 RESID 101 (L): CA 52.900 52.900 54.820 -1.920 RESID 101 (L): CB 42.400 42.400 40.776 1.624 RESID 101 (L): H 8.020 8.020 7.615 0.405 RESID 102 (V): N 114.700 114.700 125.574 -10.874 RESID 102 (V): HA 3.590 3.590 3.818 -0.228 RESID 102 (V): C 173.600 173.600 175.920 -2.320 RESID 102 (V): CA 63.600 63.600 65.200 -1.600 RESID 102 (V): CB 31.100 31.100 32.565 -1.464 RESID 102 (V): H 7.260 7.260 8.812 -1.552 RESID 103 (C): N 112.400 112.400 112.907 -0.507 RESID 103 (C): HA 4.240 4.240 4.228 0.012 RESID 103 (C): C 170.600 170.600 173.651 -3.051 RESID 103 (C): CA 56.100 56.100 57.237 -1.137 RESID 103 (C): CB 29.600 29.600 27.835 1.765 RESID 103 (C): H 6.920 6.920 7.719 -0.799 RESID 104 (A): N 119.600 119.600 121.124 -1.524 RESID 104 (A): HA 4.210 4.210 3.828 0.382 RESID 104 (A): C 176.300 176.300 176.052 0.248 RESID 104 (A): CA 51.600 51.600 52.850 -1.250 RESID 104 (A): CB 19.400 19.400 17.986 1.414 RESID 104 (A): H 7.840 7.840 7.523 0.317 RESID 105 (L): N 117.100 117.100 120.777 -3.677 RESID 105 (L): HA 3.780 3.780 3.965 -0.185 RESID 105 (L): C 175.400 175.400 176.557 -1.157 RESID 105 (L): CA 53.600 53.600 54.515 -0.915 RESID 105 (L): CB 37.400 37.400 39.410 -2.010 RESID 105 (L): H 7.610 7.610 8.039 -0.429 RESID 106 (L): N 124.700 124.700 125.903 -1.203 RESID 106 (L): HA 4.600 4.600 4.343 0.257 RESID 106 (L): C 177.600 177.600 177.656 -0.056 RESID 106 (L): CA 56.300 56.300 56.133 0.167 RESID 106 (L): CB 46.000 46.000 42.749 3.251 RESID 106 (L): H 8.160 8.160 8.166 -0.006 RESID 107 (L): N 121.400 121.400 119.318 2.082 RESID 107 (L): HA 5.110 5.110 4.925 0.185 RESID 107 (L): CA 51.700 51.700 52.597 -0.897 RESID 107 (L): CB 44.600 44.600 42.129 2.471 RESID 107 (L): H 7.930 7.930 7.843 0.087 RESID 108 (P): HA 3.430 3.430 3.819 -0.389 RESID 108 (P): C 176.500 176.500 177.107 -0.607 RESID 108 (P): CA 62.400 62.400 62.955 -0.555 RESID 108 (P): CB 32.800 32.800 32.206 0.594 N HA C CA CB H RESID 11 (M): 2.328 -0.002 2.042 -1.538 -0.003 -0.477 RESID 12 (S): 2.243 -0.205 -1.152 4.070 1.093 0.409 RESID 13 (W): -6.526 0.999 1.574 -4.808 2.810 -1.964 RESID 14 (Y): -2.827 1.040 0.352 -2.284 -0.235 0.691 RESID 15 (H): 0.021 -0.143 -2.279 -1.798 -2.454 0.288 RESID 16 (R): 2.822 -0.316 0.182 1.466 -0.686 -0.847 RESID 17 (D): -0.706 -0.295 -0.935 0.266 -0.032 0.422 RESID 18 (L): -4.252 -0.117 1.426 0.628 -1.578 -0.930 RESID 19 (S): 2.668 -0.417 -1.111 0.300 -0.263 0.162 RESID 20 (R): 0.677 -0.335 -0.185 0.571 0.143 0.084 RESID 21 (A): 0.528 -0.318 1.116 0.511 0.188 0.194 RESID 22 (A): 0.487 0.078 1.502 0.208 0.712 0.217 RESID 23 (A): 0.044 -0.063 -0.901 0.080 0.732 0.587 RESID 24 (E): -1.259 -0.213 0.169 1.433 -0.577 -0.259 RESID 25 (E): -0.971 -0.028 -0.333 0.546 -0.071 0.017 RESID 26 (L): -1.116 -0.109 1.368 0.649 0.692 0.266 RESID 27 (L): -1.099 0.092 -1.579 -0.398 0.516 -0.361 RESID 28 (A): 1.506 -0.157 2.704 0.666 -0.888 0.354 RESID 29 (R): -1.327 -0.255 -0.327 0.426 -0.709 0.136 RESID 30 (A): 2.865 -0.072 3.188 0.962 -0.499 -0.269 RESID 31 (G): -4.715 ----- 2.224 3.923 ----- -0.103 RESID 32 (R): -3.052 0.265 0.806 -1.397 2.784 -1.379 RESID 33 (D): 1.536 0.257 1.633 1.152 0.464 0.809 RESID 34 (G): -1.651 ----- 1.175 0.689 ----- 1.025 RESID 35 (S): 4.727 0.428 -0.803 2.241 -1.143 0.542 RESID 36 (F): 5.744 0.315 -2.309 0.007 1.533 0.233 RESID 37 (L): -2.364 -0.150 0.255 0.413 -0.385 0.243 RESID 38 (V): 0.892 -0.008 -1.630 0.351 -0.059 0.931 RESID 39 (R): 1.776 0.628 0.775 -1.493 0.230 0.294 RESID 40 (D): 1.103 -0.028 0.694 2.010 -1.201 0.374 RESID 41 (S): -9.961 -0.510 1.022 0.593 0.800 -0.531 RESID 42 (E): 0.658 0.434 -0.466 -1.779 -0.259 1.319 RESID 43 (S): -1.143 0.093 0.158 0.892 3.605 -0.260 RESID 44 (V): 3.084 -0.157 -0.123 -2.050 -0.302 -0.043 RESID 45 (A): 8.586 -0.245 1.736 1.381 -1.562 0.160 RESID 46 (G): 2.706 ----- -1.207 0.124 ----- 0.377 RESID 47 (A): -7.007 0.298 2.421 -1.562 -0.610 -0.061 RESID 48 (F): -2.158 -0.295 -0.422 0.235 0.951 0.696 RESID 49 (A): 0.985 -0.305 -0.538 1.375 -1.736 0.348 RESID 50 (L): 2.404 -0.510 -1.350 0.290 -0.400 0.735 RESID 51 (C): -1.809 0.074 -0.281 0.757 2.246 0.197 RESID 52 (V): -7.209 0.401 -0.552 -1.647 2.244 0.231 RESID 53 (L): 0.584 -0.116 0.143 0.169 1.735 0.831 RESID 54 (Y): -1.686 0.101 1.466 0.658 0.421 0.397 RESID 55 (Q): 0.904 0.002 1.093 -0.116 -1.812 0.819 RESID 56 (K): -6.180 -0.397 -0.117 1.074 -0.607 0.395 RESID 57 (H): 1.467 0.125 -0.424 -0.574 -0.021 0.449 RESID 58 (V): -2.274 -0.267 0.262 0.955 0.193 0.210 RESID 59 (H): 3.151 -0.316 0.107 1.899 -0.246 0.813 RESID 60 (T): -3.610 0.179 0.223 0.827 -0.012 -0.131 RESID 61 (Y): 2.054 -0.042 -0.128 -0.622 1.326 1.075 RESID 62 (R): -1.366 0.048 -0.672 0.762 1.693 0.475 RESID 63 (I): -0.879 0.578 -0.393 -0.345 0.304 0.371 RESID 64 (L): -1.467 0.382 ----- -0.920 2.542 -0.283 RESID 65 (P): ----- 0.690 0.681 -2.085 -0.378 ----- RESID 66 (D): 9.741 0.139 0.755 -0.904 0.190 0.886 RESID 67 (G): -1.975 ----- 0.810 0.440 ----- -0.170 RESID 68 (E): -0.346 -0.157 1.111 0.691 -0.208 -0.023 RESID 69 (D): -3.516 -0.204 1.753 2.684 -2.066 0.597 RESID 70 (F): -0.742 0.245 0.497 0.651 -0.599 -0.092 RESID 71 (L): 1.085 -0.300 0.118 -0.297 3.551 0.916 RESID 72 (A): -5.747 0.160 0.554 1.299 1.234 0.460 RESID 73 (V): 1.409 0.387 -0.707 -0.045 1.233 1.254 RESID 74 (Q): 2.474 0.057 -0.513 -0.056 2.093 0.314 RESID 75 (T): 0.585 -0.113 -0.352 -0.698 0.235 0.230 RESID 76 (S): 0.632 -0.017 1.734 0.396 -0.934 0.326 RESID 77 (Q): -3.834 -0.083 0.500 0.001 -0.245 0.049 RESID 78 (G): -3.295 ----- 0.091 0.805 ----- -0.171 RESID 79 (V): -0.939 0.207 ----- -1.070 0.785 -0.398 RESID 80 (P): ----- -0.043 0.905 0.231 0.463 ----- RESID 81 (V): -1.093 -0.247 -0.379 1.835 -0.401 0.188 RESID 82 (R): -0.706 -0.122 -0.514 1.691 0.165 -0.114 RESID 83 (R): 0.311 1.126 0.362 -0.784 1.936 -0.172 RESID 84 (F): -0.249 -0.112 -1.262 0.933 2.087 1.133 RESID 85 (Q): 1.687 -0.609 -0.041 1.403 0.101 0.442 RESID 86 (T): -9.473 0.303 0.484 -1.211 3.121 -0.294 RESID 87 (L): -1.646 -0.207 0.433 -0.334 0.608 0.463 RESID 88 (G): -0.687 ----- 1.274 0.404 ----- 0.879 RESID 89 (E): 0.024 -0.159 -0.272 0.819 1.506 0.329 RESID 90 (L): 1.624 0.432 -0.894 1.390 0.444 -0.331 RESID 91 (I): 2.089 -0.366 -0.548 -1.377 -0.409 0.212 RESID 92 (G): -4.912 ----- 0.112 -0.321 ----- -0.038 RESID 93 (L): 2.198 -0.252 -0.086 0.483 -1.162 -0.261 RESID 94 (Y): -3.236 -0.174 -1.094 2.249 -0.115 -0.692 RESID 95 (A): 2.158 0.317 -0.099 1.520 0.668 0.056 RESID 96 (Q): -3.223 0.060 ----- -0.377 -0.096 0.416 RESID 97 (P): ----- 0.018 -0.238 0.757 0.278 ----- RESID 98 (N): -3.483 0.217 1.171 0.088 -0.612 0.233 RESID 99 (Q): -3.551 0.212 1.619 -1.444 0.078 0.169 RESID 100 (G): 0.124 ----- 0.704 0.219 ----- 0.527 RESID 101 (L): -3.661 0.033 -0.322 -1.920 1.624 0.405 RESID 102 (V): -10.874 -0.228 -2.320 -1.600 -1.464 -1.552 RESID 103 (C): -0.507 0.012 -3.051 -1.137 1.765 -0.799 RESID 104 (A): -1.524 0.382 0.248 -1.250 1.414 0.317 RESID 105 (L): -3.677 -0.185 -1.157 -0.915 -2.010 -0.429 RESID 106 (L): -1.203 0.257 -0.056 0.167 3.251 -0.006 RESID 107 (L): 2.082 0.185 ----- -0.897 2.471 0.087 RESID 108 (P): ----- -0.389 -0.607 -0.555 0.594 ----- DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 94 Average Difference: 0.701 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 90 Average Difference: -0.021 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 95 Average Difference: -0.140 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 99 Average Difference: -0.137 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 91 Average Difference: -0.352 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 94 Average Difference: -0.166 +/- 0.563 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 174.585 0.415 RESID 10 (H): CA 55.900 55.900 56.234 -0.334 RESID 10 (H): CB 29.900 29.900 28.087 1.813 RESID 11 (M): N 120.400 120.400 120.919 -0.519 RESID 11 (M): HA 4.000 4.000 4.294 -0.294 RESID 11 (M): C 177.500 177.500 175.198 2.302 RESID 11 (M): CA 54.100 54.100 56.198 -2.098 RESID 11 (M): CB 31.500 31.500 31.243 0.257 RESID 11 (M): H 7.800 7.800 8.297 -0.497 RESID 12 (S): N 118.600 118.600 119.031 -0.431 RESID 12 (S): HA 3.860 3.860 4.370 -0.510 RESID 12 (S): C 173.900 173.900 173.038 0.862 RESID 12 (S): CA 61.200 61.200 57.039 4.160 RESID 12 (S): CB 62.500 62.500 63.642 -1.142 RESID 12 (S): H 8.520 8.520 8.095 0.425 RESID 13 (W): N 113.400 113.400 118.757 -5.357 RESID 13 (W): HA 4.890 4.890 4.746 0.144 RESID 13 (W): C 176.000 176.000 175.218 0.782 RESID 13 (W): CA 53.800 53.800 56.083 -2.283 RESID 13 (W): CB 30.100 30.100 29.910 0.191 RESID 13 (W): H 6.180 6.180 7.500 -1.320 RESID 14 (Y): N 123.200 123.200 124.519 -1.319 RESID 14 (Y): HA 5.570 5.570 4.847 0.723 RESID 14 (Y): C 174.700 174.700 174.854 -0.154 RESID 14 (Y): CA 56.000 56.000 58.491 -2.491 RESID 14 (Y): CB 37.900 37.900 37.713 0.187 RESID 14 (Y): H 7.430 7.430 7.009 0.421 RESID 15 (H): N 126.900 126.900 126.803 0.097 RESID 15 (H): HA 4.550 4.550 4.755 -0.205 RESID 15 (H): C 173.300 173.300 174.871 -1.571 RESID 15 (H): CA 53.100 53.100 54.894 -1.794 RESID 15 (H): CB 30.400 30.400 32.377 -1.977 RESID 15 (H): H 8.680 8.680 8.044 0.636 RESID 16 (R): N 122.500 122.500 125.601 -3.101 RESID 16 (R): HA 3.950 3.950 3.880 0.070 RESID 16 (R): C 176.100 176.100 176.410 -0.310 RESID 16 (R): CA 57.300 57.300 59.438 -2.139 RESID 16 (R): CB 30.100 30.100 30.291 -0.191 RESID 16 (R): H 7.740 7.740 8.680 -0.940 RESID 17 (D): N 119.100 119.100 118.951 0.149 RESID 17 (D): HA 4.520 4.520 4.601 -0.081 RESID 17 (D): C 174.900 174.900 175.960 -1.060 RESID 17 (D): CA 54.800 54.800 54.834 -0.034 RESID 17 (D): CB 39.900 39.900 39.608 0.292 RESID 17 (D): H 8.900 8.900 8.599 0.301 RESID 18 (L): N 121.000 121.000 121.232 -0.232 RESID 18 (L): HA 4.510 4.510 4.327 0.183 RESID 18 (L): C 176.300 176.300 175.939 0.361 RESID 18 (L): CA 54.500 54.500 55.400 -0.900 RESID 18 (L): CB 44.800 44.800 43.328 1.472 RESID 18 (L): H 7.280 7.280 7.701 -0.421 RESID 19 (S): N 123.400 123.400 108.931 14.469 RESID 19 (S): HA 4.440 4.440 4.237 0.203 RESID 19 (S): C 173.900 173.900 174.649 -0.749 RESID 19 (S): CA 57.700 57.700 58.846 -1.146 RESID 19 (S): CB 65.200 65.200 62.782 2.418 RESID 19 (S): H 8.650 8.650 7.946 0.704 RESID 20 (R): N 121.700 121.700 125.489 -3.789 RESID 20 (R): HA 3.710 3.710 3.908 -0.198 RESID 20 (R): C 178.200 178.200 177.849 0.351 RESID 20 (R): CA 60.600 60.600 60.137 0.463 RESID 20 (R): CB 30.100 30.100 30.677 -0.577 RESID 20 (R): H 8.970 8.970 9.045 -0.075 RESID 21 (A): N 119.900 119.900 120.843 -0.943 RESID 21 (A): HA 4.040 4.040 4.037 0.003 RESID 21 (A): C 180.600 180.600 179.546 1.054 RESID 21 (A): CA 55.200 55.200 54.974 0.226 RESID 21 (A): CB 18.300 18.300 17.845 0.455 RESID 21 (A): H 8.670 8.670 8.448 0.222 RESID 22 (A): N 121.000 121.000 120.358 0.642 RESID 22 (A): HA 4.130 4.130 4.078 0.052 RESID 22 (A): C 180.900 180.900 179.474 1.426 RESID 22 (A): CA 54.700 54.700 54.286 0.414 RESID 22 (A): CB 19.000 19.000 18.170 0.830 RESID 22 (A): H 7.890 7.890 8.069 -0.179 RESID 23 (A): N 121.700 121.700 122.752 -1.052 RESID 23 (A): HA 3.880 3.880 3.924 -0.044 RESID 23 (A): C 178.700 178.700 179.393 -0.693 RESID 23 (A): CA 55.100 55.100 55.326 -0.226 RESID 23 (A): CB 19.200 19.200 18.534 0.666 RESID 23 (A): H 8.570 8.570 8.028 0.541 RESID 24 (E): N 116.500 116.500 117.412 -0.912 RESID 24 (E): HA 3.760 3.760 3.897 -0.137 RESID 24 (E): C 178.900 178.900 178.646 0.254 RESID 24 (E): CA 60.500 60.500 59.038 1.462 RESID 24 (E): CB 28.500 28.500 28.941 -0.441 RESID 24 (E): H 8.200 8.200 8.338 -0.138 RESID 25 (E): N 120.000 120.000 120.805 -0.805 RESID 25 (E): HA 4.060 4.060 4.129 -0.069 RESID 25 (E): C 178.400 178.400 178.927 -0.527 RESID 25 (E): CA 59.400 59.400 58.611 0.789 RESID 25 (E): CB 29.500 29.500 29.487 0.013 RESID 25 (E): H 7.690 7.690 7.515 0.175 RESID 26 (L): N 120.200 120.200 119.575 0.625 RESID 26 (L): HA 3.910 3.910 4.002 -0.092 RESID 26 (L): C 180.200 180.200 179.599 0.601 RESID 26 (L): CA 58.200 58.200 57.657 0.543 RESID 26 (L): CB 42.400 42.400 41.820 0.580 RESID 26 (L): H 7.840 7.840 8.083 -0.243 RESID 27 (L): N 117.800 117.800 118.895 -1.095 RESID 27 (L): HA 3.980 3.980 4.083 -0.103 RESID 27 (L): C 177.800 177.800 178.907 -1.107 RESID 27 (L): CA 57.600 57.600 57.418 0.182 RESID 27 (L): CB 41.900 41.900 41.692 0.208 RESID 27 (L): H 7.960 7.960 7.629 0.331 RESID 28 (A): N 120.600 120.600 119.300 1.300 RESID 28 (A): HA 3.900 3.900 4.041 -0.141 RESID 28 (A): C 180.900 180.900 179.130 1.770 RESID 28 (A): CA 55.200 55.200 54.419 0.781 RESID 28 (A): CB 17.900 17.900 18.764 -0.864 RESID 28 (A): H 8.160 8.160 7.820 0.340 RESID 29 (R): N 116.200 116.200 116.982 -0.782 RESID 29 (R): HA 3.960 3.960 4.374 -0.414 RESID 29 (R): C 178.000 178.000 177.487 0.513 RESID 29 (R): CA 58.600 58.600 57.709 0.891 RESID 29 (R): CB 30.300 30.300 31.003 -0.703 RESID 29 (R): H 7.760 7.760 7.853 -0.093 RESID 30 (A): N 123.200 123.200 120.562 2.638 RESID 30 (A): HA 4.200 4.200 4.351 -0.151 RESID 30 (A): C 182.000 182.000 178.307 3.693 RESID 30 (A): CA 54.900 54.900 53.395 1.506 RESID 30 (A): CB 18.700 18.700 19.691 -0.991 RESID 30 (A): H 7.580 7.580 7.706 -0.126 RESID 31 (G): N 102.400 102.400 106.070 -3.670 RESID 31 (G): C 174.800 174.800 173.275 1.525 RESID 31 (G): CA 48.100 48.100 44.149 3.951 RESID 31 (G): H 7.690 7.690 7.686 0.004 RESID 32 (R): N 121.100 121.100 124.454 -3.354 RESID 32 (R): HA 4.460 4.460 4.107 0.353 RESID 32 (R): C 176.500 176.500 175.327 1.173 RESID 32 (R): CA 55.400 55.400 57.835 -2.435 RESID 32 (R): CB 32.600 32.600 30.801 1.799 RESID 32 (R): H 7.040 7.040 8.565 -1.524 RESID 33 (D): N 126.100 126.100 118.011 8.089 RESID 33 (D): HA 4.770 4.770 4.684 0.086 RESID 33 (D): C 176.800 176.800 177.541 -0.741 RESID 33 (D): CA 56.000 56.000 55.916 0.084 RESID 33 (D): CB 41.000 41.000 40.992 0.008 RESID 33 (D): H 9.110 9.110 8.302 0.808 RESID 34 (G): N 109.400 109.400 110.624 -1.224 RESID 34 (G): C 175.800 175.800 174.649 1.151 RESID 34 (G): CA 46.000 46.000 45.572 0.428 RESID 34 (G): H 9.440 9.440 8.620 0.820 RESID 35 (S): N 120.400 120.400 115.670 4.730 RESID 35 (S): HA 5.990 5.990 5.356 0.634 RESID 35 (S): C 173.400 173.400 173.800 -0.400 RESID 35 (S): CA 59.800 59.800 57.623 2.177 RESID 35 (S): CB 63.700 63.700 64.674 -0.974 RESID 35 (S): H 8.050 8.050 7.513 0.537 RESID 36 (F): N 122.000 122.000 118.473 3.527 RESID 36 (F): HA 6.040 6.040 5.879 0.161 RESID 36 (F): C 170.900 170.900 172.997 -2.097 RESID 36 (F): CA 56.300 56.300 55.803 0.497 RESID 36 (F): CB 44.400 44.400 42.539 1.861 RESID 36 (F): H 8.730 8.730 7.819 0.911 RESID 37 (L): N 112.500 112.500 115.344 -2.844 RESID 37 (L): HA 5.050 5.050 4.839 0.211 RESID 37 (L): C 175.100 175.100 174.699 0.401 RESID 37 (L): CA 54.500 54.500 53.909 0.591 RESID 37 (L): CB 45.200 45.200 45.476 -0.276 RESID 37 (L): H 9.000 9.000 8.411 0.589 RESID 38 (V): N 120.200 120.200 120.815 -0.615 RESID 38 (V): HA 5.480 5.480 5.387 0.093 RESID 38 (V): C 173.600 173.600 176.046 -2.446 RESID 38 (V): CA 61.200 61.200 61.452 -0.252 RESID 38 (V): CB 35.200 35.200 34.240 0.960 RESID 38 (V): H 9.830 9.830 9.130 0.700 RESID 39 (R): N 124.000 124.000 124.905 -0.905 RESID 39 (R): HA 5.520 5.520 5.532 -0.012 RESID 39 (R): C 174.700 174.700 174.907 -0.207 RESID 39 (R): CA 52.800 52.800 52.989 -0.189 RESID 39 (R): CB 34.200 34.200 33.522 0.678 RESID 39 (R): H 9.240 9.240 9.265 -0.025 RESID 40 (D): N 122.800 122.800 120.716 2.084 RESID 40 (D): HA 4.950 4.950 4.783 0.167 RESID 40 (D): C 176.500 176.500 176.543 -0.043 RESID 40 (D): CA 55.900 55.900 54.018 1.882 RESID 40 (D): CB 40.900 40.900 42.653 -1.753 RESID 40 (D): H 9.060 9.060 7.929 1.131 RESID 41 (S): N 113.600 113.600 120.613 -7.013 RESID 41 (S): HA 4.200 4.200 4.277 -0.077 RESID 41 (S): C 175.700 175.700 174.711 0.989 RESID 41 (S): CA 58.400 58.400 58.257 0.143 RESID 41 (S): CB 63.900 63.900 63.952 -0.052 RESID 41 (S): H 7.870 7.870 8.126 -0.256 RESID 42 (E): N 127.200 127.200 123.387 3.813 RESID 42 (E): HA 4.390 4.390 4.181 0.209 RESID 42 (E): C 176.500 176.500 176.072 0.428 RESID 42 (E): CA 57.700 57.700 56.859 0.841 RESID 42 (E): CB 29.500 29.500 28.058 1.442 RESID 42 (E): H 9.600 9.600 8.727 0.873 RESID 43 (S): N 113.400 113.400 116.036 -2.636 RESID 43 (S): HA 4.590 4.590 4.106 0.484 RESID 43 (S): C 174.000 174.000 174.545 -0.545 RESID 43 (S): CA 59.400 59.400 59.761 -0.361 RESID 43 (S): CB 65.100 65.100 61.391 3.709 RESID 43 (S): H 8.110 8.110 8.550 -0.440 RESID 44 (V): N 123.200 123.200 118.899 4.301 RESID 44 (V): HA 4.140 4.140 3.861 0.279 RESID 44 (V): C 174.800 174.800 176.883 -2.083 RESID 44 (V): CA 61.700 61.700 65.055 -3.355 RESID 44 (V): CB 33.700 33.700 32.266 1.434 RESID 44 (V): H 7.620 7.620 7.812 -0.192 RESID 45 (A): N 130.900 130.900 118.889 12.011 RESID 45 (A): HA 4.150 4.150 4.438 -0.288 RESID 45 (A): C 178.700 178.700 176.779 1.921 RESID 45 (A): CA 53.700 53.700 52.356 1.344 RESID 45 (A): CB 18.100 18.100 19.362 -1.262 RESID 45 (A): H 8.480 8.480 8.270 0.210 RESID 46 (G): N 111.400 111.400 106.619 4.781 RESID 46 (G): C 171.700 171.700 173.854 -2.154 RESID 46 (G): CA 45.400 45.400 45.121 0.279 RESID 46 (G): H 8.600 8.600 8.462 0.138 RESID 47 (A): N 117.600 117.600 120.635 -3.035 RESID 47 (A): HA 4.880 4.880 4.469 0.411 RESID 47 (A): C 177.200 177.200 175.811 1.389 RESID 47 (A): CA 49.800 49.800 51.089 -1.289 RESID 47 (A): CB 21.700 21.700 21.322 0.378 RESID 47 (A): H 7.340 7.340 7.271 0.069 RESID 48 (F): N 117.100 117.100 116.979 0.121 RESID 48 (F): HA 5.370 5.370 5.069 0.301 RESID 48 (F): C 174.100 174.100 174.133 -0.033 RESID 48 (F): CA 56.500 56.500 57.030 -0.530 RESID 48 (F): CB 43.900 43.900 44.072 -0.172 RESID 48 (F): H 9.160 9.160 8.563 0.597 RESID 49 (A): N 125.600 125.600 121.476 4.124 RESID 49 (A): HA 5.190 5.190 5.450 -0.260 RESID 49 (A): C 174.900 174.900 175.150 -0.250 RESID 49 (A): CA 51.200 51.200 50.190 1.010 RESID 49 (A): CB 20.400 20.400 22.845 -2.445 RESID 49 (A): H 9.630 9.630 9.148 0.482 RESID 50 (L): N 127.100 127.100 123.203 3.897 RESID 50 (L): HA 5.070 5.070 5.569 -0.499 RESID 50 (L): C 174.500 174.500 175.059 -0.559 RESID 50 (L): CA 54.000 54.000 53.883 0.117 RESID 50 (L): CB 43.900 43.900 46.363 -2.463 RESID 50 (L): H 9.350 9.350 8.441 0.909 RESID 51 (C): N 127.300 127.300 127.670 -0.370 RESID 51 (C): HA 5.410 5.410 5.305 0.105 RESID 51 (C): C 173.000 173.000 173.356 -0.356 RESID 51 (C): CA 57.200 57.200 57.534 -0.334 RESID 51 (C): CB 30.400 30.400 29.135 1.265 RESID 51 (C): H 9.300 9.300 9.077 0.223 RESID 52 (V): N 123.100 123.100 125.654 -2.554 RESID 52 (V): HA 5.160 5.160 5.357 -0.197 RESID 52 (V): C 173.800 173.800 174.422 -0.622 RESID 52 (V): CA 59.900 59.900 60.656 -0.756 RESID 52 (V): CB 36.300 36.300 35.046 1.254 RESID 52 (V): H 9.460 9.460 8.724 0.736 RESID 53 (L): N 130.700 130.700 129.519 1.181 RESID 53 (L): HA 4.980 4.980 5.055 -0.075 RESID 53 (L): C 175.200 175.200 174.427 0.773 RESID 53 (L): CA 54.000 54.000 53.367 0.633 RESID 53 (L): CB 45.300 45.300 44.159 1.141 RESID 53 (L): H 9.320 9.320 8.279 1.041 RESID 54 (Y): N 125.700 125.700 125.008 0.692 RESID 54 (Y): HA 4.910 4.910 4.828 0.082 RESID 54 (Y): C 175.400 175.400 174.380 1.020 RESID 54 (Y): CA 58.700 58.700 57.880 0.820 RESID 54 (Y): CB 41.700 41.700 40.912 0.788 RESID 54 (Y): H 9.260 9.260 8.423 0.837 RESID 55 (Q): N 129.900 129.900 125.966 3.934 RESID 55 (Q): HA 3.700 3.700 3.794 -0.094 RESID 55 (Q): C 175.900 175.900 175.660 0.240 RESID 55 (Q): CA 56.700 56.700 56.661 0.039 RESID 55 (Q): CB 25.600 25.600 26.174 -0.574 RESID 55 (Q): H 9.750 9.750 8.964 0.786 RESID 56 (K): N 107.600 107.600 116.820 -9.220 RESID 56 (K): HA 3.440 3.440 3.967 -0.527 RESID 56 (K): C 174.800 174.800 174.473 0.327 RESID 56 (K): CA 58.400 58.400 57.348 1.052 RESID 56 (K): CB 29.800 29.800 31.598 -1.798 RESID 56 (K): H 8.920 8.920 8.665 0.255 RESID 57 (H): N 118.200 118.200 116.526 1.674 RESID 57 (H): HA 4.900 4.900 4.803 0.097 RESID 57 (H): C 173.400 173.400 173.571 -0.171 RESID 57 (H): CA 54.300 54.300 55.139 -0.839 RESID 57 (H): CB 31.900 31.900 31.736 0.164 RESID 57 (H): H 7.980 7.980 7.349 0.631 RESID 58 (V): N 124.500 124.500 129.873 -5.373 RESID 58 (V): HA 4.340 4.340 4.524 -0.184 RESID 58 (V): C 175.700 175.700 175.086 0.614 RESID 58 (V): CA 63.100 63.100 62.279 0.821 RESID 58 (V): CB 32.000 32.000 31.676 0.324 RESID 58 (V): H 8.800 8.800 8.380 0.420 RESID 59 (H): N 132.200 132.200 129.893 2.307 RESID 59 (H): HA 4.520 4.520 4.693 -0.173 RESID 59 (H): C 174.100 174.100 173.828 0.272 RESID 59 (H): CA 55.700 55.700 54.379 1.321 RESID 59 (H): CB 32.200 32.200 32.339 -0.139 RESID 59 (H): H 9.830 9.830 8.806 1.024 RESID 60 (T): N 119.300 119.300 119.161 0.139 RESID 60 (T): HA 5.280 5.280 5.211 0.069 RESID 60 (T): C 173.700 173.700 173.883 -0.183 RESID 60 (T): CA 62.100 62.100 60.253 1.847 RESID 60 (T): CB 70.300 70.300 69.852 0.448 RESID 60 (T): H 8.420 8.420 8.149 0.271 RESID 61 (Y): N 127.000 127.000 125.624 1.376 RESID 61 (Y): HA 4.800 4.800 4.897 -0.097 RESID 61 (Y): C 175.000 175.000 175.543 -0.543 RESID 61 (Y): CA 56.500 56.500 56.920 -0.421 RESID 61 (Y): CB 40.900 40.900 39.071 1.829 RESID 61 (Y): H 9.810 9.810 9.150 0.660 RESID 62 (R): N 124.200 124.200 125.532 -1.332 RESID 62 (R): HA 4.710 4.710 4.633 0.077 RESID 62 (R): C 175.000 175.000 175.563 -0.563 RESID 62 (R): CA 56.900 56.900 55.754 1.146 RESID 62 (R): CB 31.500 31.500 29.291 2.209 RESID 62 (R): H 9.240 9.240 8.762 0.478 RESID 63 (I): N 124.100 124.100 125.467 -1.367 RESID 63 (I): HA 4.760 4.760 4.090 0.670 RESID 63 (I): C 174.900 174.900 175.151 -0.251 RESID 63 (I): CA 60.500 60.500 61.906 -1.406 RESID 63 (I): CB 39.600 39.600 38.492 1.108 RESID 63 (I): H 8.810 8.810 8.004 0.806 RESID 64 (L): N 126.200 126.200 129.680 -3.480 RESID 64 (L): HA 5.200 5.200 4.874 0.326 RESID 64 (L): CA 51.600 51.600 52.791 -1.192 RESID 64 (L): CB 44.200 44.200 41.987 2.213 RESID 64 (L): H 8.660 8.660 8.225 0.435 RESID 65 (P): HA 5.230 5.230 4.802 0.428 RESID 65 (P): C 177.000 177.000 176.523 0.477 RESID 65 (P): CA 62.500 62.500 62.590 -0.090 RESID 65 (P): CB 32.300 32.300 32.733 -0.433 RESID 66 (D): N 124.500 124.500 115.975 8.525 RESID 66 (D): HA 4.900 4.900 4.706 0.194 RESID 66 (D): C 177.200 177.200 178.195 -0.995 RESID 66 (D): CA 52.600 52.600 54.042 -1.442 RESID 66 (D): CB 43.000 43.000 43.541 -0.541 RESID 66 (D): H 8.650 8.650 8.117 0.533 RESID 67 (G): N 108.300 108.300 110.872 -2.572 RESID 67 (G): C 174.700 174.700 175.192 -0.492 RESID 67 (G): CA 45.900 45.900 46.800 -0.900 RESID 67 (G): H 8.420 8.420 8.760 -0.340 RESID 68 (E): N 120.300 120.300 120.375 -0.075 RESID 68 (E): HA 4.340 4.340 4.598 -0.258 RESID 68 (E): C 176.100 176.100 175.477 0.623 RESID 68 (E): CA 56.800 56.800 55.011 1.789 RESID 68 (E): CB 30.300 30.300 29.785 0.515 RESID 68 (E): H 8.580 8.580 8.020 0.560 RESID 69 (D): N 115.000 115.000 116.439 -1.439 RESID 69 (D): HA 4.520 4.520 4.279 0.241 RESID 69 (D): C 175.500 175.500 173.987 1.513 RESID 69 (D): CA 55.900 55.900 55.506 0.394 RESID 69 (D): CB 40.600 40.600 38.884 1.716 RESID 69 (D): H 8.360 8.360 7.874 0.486 RESID 70 (F): N 117.200 117.200 114.684 2.516 RESID 70 (F): HA 4.990 4.990 5.035 -0.045 RESID 70 (F): C 175.700 175.700 176.166 -0.466 RESID 70 (F): CA 57.600 57.600 56.573 1.027 RESID 70 (F): CB 41.700 41.700 41.942 -0.242 RESID 70 (F): H 8.120 8.120 7.672 0.448 RESID 71 (L): N 120.900 120.900 123.292 -2.392 RESID 71 (L): HA 4.950 4.950 4.628 0.322 RESID 71 (L): C 175.900 175.900 176.198 -0.298 RESID 71 (L): CA 53.900 53.900 54.414 -0.514 RESID 71 (L): CB 45.700 45.700 42.119 3.581 RESID 71 (L): H 9.330 9.330 8.908 0.422 RESID 72 (A): N 121.500 121.500 129.035 -7.535 RESID 72 (A): HA 5.210 5.210 4.892 0.318 RESID 72 (A): C 176.900 176.900 175.720 1.180 RESID 72 (A): CA 51.500 51.500 50.692 0.808 RESID 72 (A): CB 23.000 23.000 20.186 2.814 RESID 72 (A): H 8.670 8.670 8.776 -0.106 RESID 73 (V): N 122.700 122.700 124.593 -1.893 RESID 73 (V): HA 4.580 4.580 4.406 0.174 RESID 73 (V): C 175.100 175.100 175.936 -0.836 RESID 73 (V): CA 61.800 61.800 61.531 0.269 RESID 73 (V): CB 33.800 33.800 34.238 -0.438 RESID 73 (V): H 9.310 9.310 8.393 0.917 RESID 74 (Q): N 128.600 128.600 124.901 3.699 RESID 74 (Q): HA 4.710 4.710 4.616 0.094 RESID 74 (Q): C 175.900 175.900 175.551 0.349 RESID 74 (Q): CA 55.100 55.100 54.551 0.549 RESID 74 (Q): CB 29.700 29.700 27.900 1.800 RESID 74 (Q): H 9.090 9.090 8.686 0.404 RESID 75 (T): N 117.700 117.700 120.947 -3.247 RESID 75 (T): HA 4.490 4.490 4.472 0.018 RESID 75 (T): C 174.700 174.700 174.766 -0.066 RESID 75 (T): CA 62.200 62.200 62.860 -0.660 RESID 75 (T): CB 69.800 69.800 69.478 0.322 RESID 75 (T): H 8.510 8.510 8.491 0.019 RESID 76 (S): N 115.300 115.300 121.929 -6.629 RESID 76 (S): HA 4.540 4.540 4.172 0.368 RESID 76 (S): C 174.200 174.200 174.622 -0.422 RESID 76 (S): CA 58.600 58.600 61.245 -2.644 RESID 76 (S): CB 64.200 64.200 62.334 1.866 RESID 76 (S): H 8.250 8.250 9.106 -0.856 RESID 77 (Q): N 120.500 120.500 118.275 2.225 RESID 77 (Q): HA 4.220 4.220 4.353 -0.133 RESID 77 (Q): C 176.900 176.900 175.826 1.074 RESID 77 (Q): CA 57.300 57.300 56.383 0.917 RESID 77 (Q): CB 28.900 28.900 28.997 -0.097 RESID 77 (Q): H 8.510 8.510 8.367 0.143 RESID 78 (G): N 110.300 110.300 109.504 0.796 RESID 78 (G): C 173.800 173.800 173.274 0.526 RESID 78 (G): CA 45.500 45.500 45.349 0.151 RESID 78 (G): H 8.610 8.610 8.287 0.323 RESID 79 (V): N 119.500 119.500 120.292 -0.792 RESID 79 (V): HA 4.550 4.550 4.493 0.057 RESID 79 (V): CA 59.500 59.500 59.069 0.430 RESID 79 (V): CB 32.800 32.800 34.801 -2.001 RESID 79 (V): H 7.400 7.400 7.706 -0.306 RESID 80 (P): HA 4.420 4.420 4.358 0.062 RESID 80 (P): C 176.900 176.900 176.191 0.709 RESID 80 (P): CA 63.300 63.300 63.000 0.300 RESID 80 (P): CB 32.300 32.300 31.959 0.341 RESID 81 (V): N 121.600 121.600 122.527 -0.927 RESID 81 (V): HA 4.040 4.040 4.000 0.040 RESID 81 (V): C 175.800 175.800 176.436 -0.636 RESID 81 (V): CA 63.000 63.000 62.569 0.431 RESID 81 (V): CB 32.800 32.800 31.745 1.054 RESID 81 (V): H 8.390 8.390 8.133 0.257 RESID 82 (R): N 125.400 125.400 128.866 -3.466 RESID 82 (R): HA 4.450 4.450 4.455 -0.005 RESID 82 (R): C 173.900 173.900 174.405 -0.505 RESID 82 (R): CA 55.000 55.000 54.405 0.595 RESID 82 (R): CB 32.300 32.300 31.438 0.862 RESID 82 (R): H 8.170 8.170 8.111 0.059 RESID 83 (R): N 121.200 121.200 126.238 -5.038 RESID 83 (R): HA 5.330 5.330 4.955 0.375 RESID 83 (R): C 175.600 175.600 175.633 -0.033 RESID 83 (R): CA 54.500 54.500 55.085 -0.585 RESID 83 (R): CB 33.500 33.500 31.233 2.267 RESID 83 (R): H 8.060 8.060 8.335 -0.275 RESID 84 (F): N 118.600 118.600 119.525 -0.925 RESID 84 (F): HA 4.950 4.950 4.807 0.143 RESID 84 (F): C 175.200 175.200 176.589 -1.389 RESID 84 (F): CA 57.100 57.100 56.993 0.107 RESID 84 (F): CB 44.500 44.500 42.530 1.970 RESID 84 (F): H 9.320 9.320 8.379 0.941 RESID 85 (Q): N 120.800 120.800 121.895 -1.095 RESID 85 (Q): HA 4.050 4.050 4.264 -0.214 RESID 85 (Q): C 176.000 176.000 175.750 0.250 RESID 85 (Q): CA 58.400 58.400 58.693 -0.293 RESID 85 (Q): CB 30.300 30.300 29.553 0.747 RESID 85 (Q): H 9.660 9.660 9.071 0.589 RESID 86 (T): N 103.000 103.000 106.675 -3.675 RESID 86 (T): HA 4.810 4.810 4.470 0.340 RESID 86 (T): C 174.500 174.500 174.305 0.195 RESID 86 (T): CA 58.700 58.700 59.788 -1.088 RESID 86 (T): CB 73.400 73.400 70.748 2.652 RESID 86 (T): H 7.260 7.260 7.491 -0.231 RESID 87 (L): N 122.200 122.200 122.095 0.105 RESID 87 (L): HA 3.830 3.830 4.113 -0.283 RESID 87 (L): C 178.600 178.600 178.452 0.148 RESID 87 (L): CA 57.100 57.100 57.318 -0.218 RESID 87 (L): CB 42.400 42.400 40.905 1.495 RESID 87 (L): H 9.150 9.150 8.588 0.562 RESID 88 (G): N 105.200 105.200 105.793 -0.593 RESID 88 (G): C 176.900 176.900 176.523 0.377 RESID 88 (G): CA 47.400 47.400 46.945 0.455 RESID 88 (G): H 8.870 8.870 8.526 0.344 RESID 89 (E): N 122.000 122.000 121.995 0.005 RESID 89 (E): HA 3.930 3.930 4.025 -0.095 RESID 89 (E): C 177.600 177.600 178.394 -0.794 RESID 89 (E): CA 58.900 58.900 58.621 0.279 RESID 89 (E): CB 31.000 31.000 29.194 1.806 RESID 89 (E): H 7.670 7.670 7.532 0.138 RESID 90 (L): N 122.300 122.300 120.835 1.465 RESID 90 (L): HA 2.430 2.430 1.495 0.935 RESID 90 (L): C 177.200 177.200 178.064 -0.864 RESID 90 (L): CA 58.700 58.700 57.102 1.597 RESID 90 (L): CB 42.100 42.100 41.414 0.686 RESID 90 (L): H 6.880 6.880 7.298 -0.418 RESID 91 (I): N 118.800 118.800 116.432 2.368 RESID 91 (I): HA 3.110 3.110 3.579 -0.469 RESID 91 (I): C 177.700 177.700 178.292 -0.592 RESID 91 (I): CA 61.400 61.400 62.509 -1.109 RESID 91 (I): CB 35.400 35.400 36.154 -0.754 RESID 91 (I): H 7.880 7.880 7.703 0.177 RESID 92 (G): N 103.900 103.900 109.281 -5.381 RESID 92 (G): C 176.400 176.400 175.844 0.556 RESID 92 (G): CA 46.800 46.800 47.170 -0.370 RESID 92 (G): H 7.570 7.570 7.609 -0.039 RESID 93 (L): N 123.200 123.200 120.559 2.641 RESID 93 (L): HA 4.080 4.080 4.215 -0.135 RESID 93 (L): C 179.100 179.100 179.622 -0.522 RESID 93 (L): CA 57.400 57.400 57.711 -0.311 RESID 93 (L): CB 40.800 40.800 42.078 -1.278 RESID 93 (L): H 7.360 7.360 7.643 -0.283 RESID 94 (Y): N 114.000 114.000 118.525 -4.525 RESID 94 (Y): HA 4.230 4.230 4.341 -0.111 RESID 94 (Y): C 175.600 175.600 177.401 -1.801 RESID 94 (Y): CA 60.200 60.200 56.811 3.389 RESID 94 (Y): CB 36.600 36.600 36.852 -0.252 RESID 94 (Y): H 7.380 7.380 7.676 -0.296 RESID 95 (A): N 123.100 123.100 119.036 4.064 RESID 95 (A): HA 4.360 4.360 3.926 0.434 RESID 95 (A): C 177.300 177.300 176.808 0.492 RESID 95 (A): CA 53.900 53.900 53.512 0.388 RESID 95 (A): CB 19.000 19.000 18.750 0.249 RESID 95 (A): H 7.330 7.330 7.512 -0.182 RESID 96 (Q): N 116.500 116.500 117.435 -0.935 RESID 96 (Q): HA 4.540 4.540 4.709 -0.169 RESID 96 (Q): CA 53.000 53.000 51.918 1.082 RESID 96 (Q): CB 28.600 28.600 28.512 0.088 RESID 96 (Q): H 7.620 7.620 7.270 0.350 RESID 97 (P): HA 4.240 4.240 4.261 -0.021 RESID 97 (P): C 176.800 176.800 176.059 0.741 RESID 97 (P): CA 62.800 62.800 63.734 -0.934 RESID 97 (P): CB 32.800 32.800 31.357 1.444 RESID 98 (N): N 114.900 114.900 122.681 -7.781 RESID 98 (N): HA 4.480 4.480 4.499 -0.019 RESID 98 (N): C 175.100 175.100 174.999 0.101 RESID 98 (N): CA 54.300 54.300 53.720 0.580 RESID 98 (N): CB 36.900 36.900 39.557 -2.657 RESID 98 (N): H 8.960 8.960 8.551 0.409 RESID 99 (Q): N 115.400 115.400 117.264 -1.864 RESID 99 (Q): HA 4.500 4.500 4.188 0.312 RESID 99 (Q): C 176.100 176.100 174.293 1.807 RESID 99 (Q): CA 54.300 54.300 55.876 -1.576 RESID 99 (Q): CB 29.600 29.600 28.431 1.169 RESID 99 (Q): H 8.610 8.610 8.146 0.464 RESID 100 (G): N 107.400 107.400 109.128 -1.728 RESID 100 (G): C 174.600 174.600 173.691 0.909 RESID 100 (G): CA 45.400 45.400 44.886 0.514 RESID 100 (G): H 8.460 8.460 8.262 0.198 RESID 101 (L): N 118.400 118.400 122.992 -4.592 RESID 101 (L): HA 4.380 4.380 4.251 0.129 RESID 101 (L): C 178.000 178.000 178.440 -0.440 RESID 101 (L): CA 52.900 52.900 54.112 -1.212 RESID 101 (L): CB 42.400 42.400 42.418 -0.018 RESID 101 (L): H 8.020 8.020 7.432 0.588 RESID 102 (V): N 114.700 114.700 122.599 -7.899 RESID 102 (V): HA 3.590 3.590 4.039 -0.449 RESID 102 (V): C 173.600 173.600 175.462 -1.862 RESID 102 (V): CA 63.600 63.600 61.877 1.723 RESID 102 (V): CB 31.100 31.100 29.106 1.994 RESID 102 (V): H 7.260 7.260 8.469 -1.209 RESID 103 (C): N 112.400 112.400 119.678 -7.278 RESID 103 (C): HA 4.240 4.240 3.884 0.356 RESID 103 (C): C 170.600 170.600 173.081 -2.481 RESID 103 (C): CA 56.100 56.100 58.748 -2.648 RESID 103 (C): CB 29.600 29.600 25.916 3.684 RESID 103 (C): H 6.920 6.920 8.052 -1.132 RESID 104 (A): N 119.600 119.600 121.025 -1.425 RESID 104 (A): HA 4.210 4.210 4.413 -0.203 RESID 104 (A): C 176.300 176.300 176.768 -0.468 RESID 104 (A): CA 51.600 51.600 51.167 0.433 RESID 104 (A): CB 19.400 19.400 20.613 -1.213 RESID 104 (A): H 7.840 7.840 7.728 0.112 RESID 105 (L): N 117.100 117.100 118.808 -1.708 RESID 105 (L): HA 3.780 3.780 4.186 -0.406 RESID 105 (L): C 175.400 175.400 176.612 -1.212 RESID 105 (L): CA 53.600 53.600 54.439 -0.839 RESID 105 (L): CB 37.400 37.400 40.124 -2.724 RESID 105 (L): H 7.610 7.610 8.084 -0.474 RESID 106 (L): N 124.700 124.700 126.136 -1.436 RESID 106 (L): HA 4.600 4.600 4.481 0.119 RESID 106 (L): C 177.600 177.600 177.438 0.162 RESID 106 (L): CA 56.300 56.300 55.394 0.906 RESID 106 (L): CB 46.000 46.000 42.986 3.014 RESID 106 (L): H 8.160 8.160 8.513 -0.353 RESID 107 (L): N 121.400 121.400 113.360 8.040 RESID 107 (L): HA 5.110 5.110 5.078 0.032 RESID 107 (L): CA 51.700 51.700 52.594 -0.894 RESID 107 (L): CB 44.600 44.600 43.044 1.556 RESID 107 (L): H 7.930 7.930 8.038 -0.108 RESID 108 (P): HA 3.430 3.430 3.736 -0.306 RESID 108 (P): C 176.500 176.500 176.099 0.401 RESID 108 (P): CA 62.400 62.400 62.854 -0.454 RESID 108 (P): CB 32.800 32.800 32.190 0.610 N HA C CA CB H RESID 11 (M): -0.519 -0.294 2.302 -2.098 0.257 -0.497 RESID 12 (S): -0.431 -0.510 0.862 4.160 -1.142 0.425 RESID 13 (W): -5.357 0.144 0.782 -2.283 0.191 -1.320 RESID 14 (Y): -1.319 0.723 -0.154 -2.491 0.187 0.421 RESID 15 (H): 0.097 -0.205 -1.571 -1.794 -1.977 0.636 RESID 16 (R): -3.101 0.070 -0.310 -2.139 -0.191 -0.940 RESID 17 (D): 0.149 -0.081 -1.060 -0.034 0.292 0.301 RESID 18 (L): -0.232 0.183 0.361 -0.900 1.472 -0.421 RESID 19 (S): 14.469 0.203 -0.749 -1.146 2.418 0.704 RESID 20 (R): -3.789 -0.198 0.351 0.463 -0.577 -0.075 RESID 21 (A): -0.943 0.003 1.054 0.226 0.455 0.222 RESID 22 (A): 0.642 0.052 1.426 0.414 0.830 -0.179 RESID 23 (A): -1.052 -0.044 -0.693 -0.226 0.666 0.541 RESID 24 (E): -0.912 -0.137 0.254 1.462 -0.441 -0.138 RESID 25 (E): -0.805 -0.069 -0.527 0.789 0.013 0.175 RESID 26 (L): 0.625 -0.092 0.601 0.543 0.580 -0.243 RESID 27 (L): -1.095 -0.103 -1.107 0.182 0.208 0.331 RESID 28 (A): 1.300 -0.141 1.770 0.781 -0.864 0.340 RESID 29 (R): -0.782 -0.414 0.513 0.891 -0.703 -0.093 RESID 30 (A): 2.638 -0.151 3.693 1.506 -0.991 -0.126 RESID 31 (G): -3.670 ----- 1.525 3.951 ----- 0.004 RESID 32 (R): -3.354 0.353 1.173 -2.435 1.799 -1.524 RESID 33 (D): 8.089 0.086 -0.741 0.084 0.008 0.808 RESID 34 (G): -1.224 ----- 1.151 0.428 ----- 0.820 RESID 35 (S): 4.730 0.634 -0.400 2.177 -0.974 0.537 RESID 36 (F): 3.527 0.161 -2.097 0.497 1.861 0.911 RESID 37 (L): -2.844 0.211 0.401 0.591 -0.276 0.589 RESID 38 (V): -0.615 0.093 -2.446 -0.252 0.960 0.700 RESID 39 (R): -0.905 -0.012 -0.207 -0.189 0.678 -0.025 RESID 40 (D): 2.084 0.167 -0.043 1.882 -1.753 1.131 RESID 41 (S): -7.013 -0.077 0.989 0.143 -0.052 -0.256 RESID 42 (E): 3.813 0.209 0.428 0.841 1.442 0.873 RESID 43 (S): -2.636 0.484 -0.545 -0.361 3.709 -0.440 RESID 44 (V): 4.301 0.279 -2.083 -3.355 1.434 -0.192 RESID 45 (A): 12.011 -0.288 1.921 1.344 -1.262 0.210 RESID 46 (G): 4.781 ----- -2.154 0.279 ----- 0.138 RESID 47 (A): -3.035 0.411 1.389 -1.289 0.378 0.069 RESID 48 (F): 0.121 0.301 -0.033 -0.530 -0.172 0.597 RESID 49 (A): 4.124 -0.260 -0.250 1.010 -2.445 0.482 RESID 50 (L): 3.897 -0.499 -0.559 0.117 -2.463 0.909 RESID 51 (C): -0.370 0.105 -0.356 -0.334 1.265 0.223 RESID 52 (V): -2.554 -0.197 -0.622 -0.756 1.254 0.736 RESID 53 (L): 1.181 -0.075 0.773 0.633 1.141 1.041 RESID 54 (Y): 0.692 0.082 1.020 0.820 0.788 0.837 RESID 55 (Q): 3.934 -0.094 0.240 0.039 -0.574 0.786 RESID 56 (K): -9.220 -0.527 0.327 1.052 -1.798 0.255 RESID 57 (H): 1.674 0.097 -0.171 -0.839 0.164 0.631 RESID 58 (V): -5.373 -0.184 0.614 0.821 0.324 0.420 RESID 59 (H): 2.307 -0.173 0.272 1.321 -0.139 1.024 RESID 60 (T): 0.139 0.069 -0.183 1.847 0.448 0.271 RESID 61 (Y): 1.376 -0.097 -0.543 -0.421 1.829 0.660 RESID 62 (R): -1.332 0.077 -0.563 1.146 2.209 0.478 RESID 63 (I): -1.367 0.670 -0.251 -1.406 1.108 0.806 RESID 64 (L): -3.480 0.326 ----- -1.192 2.213 0.435 RESID 65 (P): ----- 0.428 0.477 -0.090 -0.433 ----- RESID 66 (D): 8.525 0.194 -0.995 -1.442 -0.541 0.533 RESID 67 (G): -2.572 ----- -0.492 -0.900 ----- -0.340 RESID 68 (E): -0.075 -0.258 0.623 1.789 0.515 0.560 RESID 69 (D): -1.439 0.241 1.513 0.394 1.716 0.486 RESID 70 (F): 2.516 -0.045 -0.466 1.027 -0.242 0.448 RESID 71 (L): -2.392 0.322 -0.298 -0.514 3.581 0.422 RESID 72 (A): -7.535 0.318 1.180 0.808 2.814 -0.106 RESID 73 (V): -1.893 0.174 -0.836 0.269 -0.438 0.917 RESID 74 (Q): 3.699 0.094 0.349 0.549 1.800 0.404 RESID 75 (T): -3.247 0.018 -0.066 -0.660 0.322 0.019 RESID 76 (S): -6.629 0.368 -0.422 -2.644 1.866 -0.856 RESID 77 (Q): 2.225 -0.133 1.074 0.917 -0.097 0.143 RESID 78 (G): 0.796 ----- 0.526 0.151 ----- 0.323 RESID 79 (V): -0.792 0.057 ----- 0.430 -2.001 -0.306 RESID 80 (P): ----- 0.062 0.709 0.300 0.341 ----- RESID 81 (V): -0.927 0.040 -0.636 0.431 1.054 0.257 RESID 82 (R): -3.466 -0.005 -0.505 0.595 0.862 0.059 RESID 83 (R): -5.038 0.375 -0.033 -0.585 2.267 -0.275 RESID 84 (F): -0.925 0.143 -1.389 0.107 1.970 0.941 RESID 85 (Q): -1.095 -0.214 0.250 -0.293 0.747 0.589 RESID 86 (T): -3.675 0.340 0.195 -1.088 2.652 -0.231 RESID 87 (L): 0.105 -0.283 0.148 -0.218 1.495 0.562 RESID 88 (G): -0.593 ----- 0.377 0.455 ----- 0.344 RESID 89 (E): 0.005 -0.095 -0.794 0.279 1.806 0.138 RESID 90 (L): 1.465 0.935 -0.864 1.597 0.686 -0.418 RESID 91 (I): 2.368 -0.469 -0.592 -1.109 -0.754 0.177 RESID 92 (G): -5.381 ----- 0.556 -0.370 ----- -0.039 RESID 93 (L): 2.641 -0.135 -0.522 -0.311 -1.278 -0.283 RESID 94 (Y): -4.525 -0.111 -1.801 3.389 -0.252 -0.296 RESID 95 (A): 4.064 0.434 0.492 0.388 0.249 -0.182 RESID 96 (Q): -0.935 -0.169 ----- 1.082 0.088 0.350 RESID 97 (P): ----- -0.021 0.741 -0.934 1.444 ----- RESID 98 (N): -7.781 -0.019 0.101 0.580 -2.657 0.409 RESID 99 (Q): -1.864 0.312 1.807 -1.576 1.169 0.464 RESID 100 (G): -1.728 ----- 0.909 0.514 ----- 0.198 RESID 101 (L): -4.592 0.129 -0.440 -1.212 -0.018 0.588 RESID 102 (V): -7.899 -0.449 -1.862 1.723 1.994 -1.209 RESID 103 (C): -7.278 0.356 -2.481 -2.648 3.684 -1.132 RESID 104 (A): -1.425 -0.203 -0.468 0.433 -1.213 0.112 RESID 105 (L): -1.708 -0.406 -1.212 -0.839 -2.724 -0.474 RESID 106 (L): -1.436 0.119 0.162 0.906 3.014 -0.353 RESID 107 (L): 8.040 0.032 ----- -0.894 1.556 -0.108 RESID 108 (P): ----- -0.306 0.401 -0.454 0.610 ----- DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 94 Average Difference: 0.415 +/- 4.021 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 90 Average Difference: -0.038 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 95 Average Difference: -0.017 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 99 Average Difference: -0.060 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 91 Average Difference: -0.475 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 94 Average Difference: -0.190 +/- 0.539 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 175.084 -0.084 RESID 10 (H): CA 55.900 55.900 55.730 0.171 RESID 10 (H): CB 29.900 29.900 31.104 -1.204 RESID 11 (M): N 120.400 120.400 120.031 0.369 RESID 11 (M): HA 4.000 4.000 4.570 -0.570 RESID 11 (M): C 177.500 177.500 175.094 2.406 RESID 11 (M): CA 54.100 54.100 56.361 -2.261 RESID 11 (M): CB 31.500 31.500 33.923 -2.424 RESID 11 (M): H 7.800 7.800 8.406 -0.606 RESID 12 (S): N 118.600 118.600 117.630 0.970 RESID 12 (S): HA 3.860 3.860 3.751 0.109 RESID 12 (S): C 173.900 173.900 174.687 -0.787 RESID 12 (S): CA 61.200 61.200 58.281 2.919 RESID 12 (S): CB 62.500 62.500 63.160 -0.660 RESID 12 (S): H 8.520 8.520 8.197 0.323 RESID 13 (W): N 113.400 113.400 117.645 -4.245 RESID 13 (W): HA 4.890 4.890 4.648 0.242 RESID 13 (W): C 176.000 176.000 175.401 0.599 RESID 13 (W): CA 53.800 53.800 56.215 -2.415 RESID 13 (W): CB 30.100 30.100 29.072 1.028 RESID 13 (W): H 6.180 6.180 7.527 -1.347 RESID 14 (Y): N 123.200 123.200 123.086 0.114 RESID 14 (Y): HA 5.570 5.570 5.524 0.046 RESID 14 (Y): C 174.700 174.700 173.662 1.038 RESID 14 (Y): CA 56.000 56.000 55.876 0.124 RESID 14 (Y): CB 37.900 37.900 38.536 -0.636 RESID 14 (Y): H 7.430 7.430 7.398 0.032 RESID 15 (H): N 126.900 126.900 126.563 0.337 RESID 15 (H): HA 4.550 4.550 4.786 -0.236 RESID 15 (H): C 173.300 173.300 175.092 -1.792 RESID 15 (H): CA 53.100 53.100 55.156 -2.056 RESID 15 (H): CB 30.400 30.400 32.101 -1.701 RESID 15 (H): H 8.680 8.680 8.425 0.255 RESID 16 (R): N 122.500 122.500 125.066 -2.566 RESID 16 (R): HA 3.950 3.950 3.922 0.028 RESID 16 (R): C 176.100 176.100 177.398 -1.298 RESID 16 (R): CA 57.300 57.300 58.376 -1.076 RESID 16 (R): CB 30.100 30.100 30.046 0.055 RESID 16 (R): H 7.740 7.740 8.666 -0.926 RESID 17 (D): N 119.100 119.100 119.990 -0.890 RESID 17 (D): HA 4.520 4.520 4.622 -0.102 RESID 17 (D): C 174.900 174.900 177.003 -2.103 RESID 17 (D): CA 54.800 54.800 54.589 0.211 RESID 17 (D): CB 39.900 39.900 39.010 0.890 RESID 17 (D): H 8.900 8.900 8.677 0.223 RESID 18 (L): N 121.000 121.000 122.147 -1.147 RESID 18 (L): HA 4.510 4.510 4.102 0.408 RESID 18 (L): C 176.300 176.300 175.800 0.500 RESID 18 (L): CA 54.500 54.500 56.093 -1.593 RESID 18 (L): CB 44.800 44.800 42.919 1.881 RESID 18 (L): H 7.280 7.280 7.481 -0.201 RESID 19 (S): N 123.400 123.400 108.630 14.770 RESID 19 (S): HA 4.440 4.440 4.230 0.210 RESID 19 (S): C 173.900 173.900 174.545 -0.645 RESID 19 (S): CA 57.700 57.700 59.086 -1.386 RESID 19 (S): CB 65.200 65.200 63.142 2.058 RESID 19 (S): H 8.650 8.650 7.816 0.834 RESID 20 (R): N 121.700 121.700 122.828 -1.128 RESID 20 (R): HA 3.710 3.710 3.904 -0.194 RESID 20 (R): C 178.200 178.200 177.965 0.235 RESID 20 (R): CA 60.600 60.600 59.787 0.813 RESID 20 (R): CB 30.100 30.100 30.288 -0.188 RESID 20 (R): H 8.970 8.970 8.537 0.433 RESID 21 (A): N 119.900 119.900 120.314 -0.414 RESID 21 (A): HA 4.040 4.040 4.076 -0.036 RESID 21 (A): C 180.600 180.600 179.593 1.007 RESID 21 (A): CA 55.200 55.200 54.957 0.243 RESID 21 (A): CB 18.300 18.300 17.820 0.480 RESID 21 (A): H 8.670 8.670 8.441 0.229 RESID 22 (A): N 121.000 121.000 120.661 0.339 RESID 22 (A): HA 4.130 4.130 4.041 0.089 RESID 22 (A): C 180.900 180.900 179.403 1.497 RESID 22 (A): CA 54.700 54.700 54.358 0.342 RESID 22 (A): CB 19.000 19.000 18.138 0.862 RESID 22 (A): H 7.890 7.890 8.257 -0.366 RESID 23 (A): N 121.700 121.700 121.686 0.014 RESID 23 (A): HA 3.880 3.880 4.000 -0.120 RESID 23 (A): C 178.700 178.700 179.685 -0.985 RESID 23 (A): CA 55.100 55.100 55.125 -0.025 RESID 23 (A): CB 19.200 19.200 18.412 0.788 RESID 23 (A): H 8.570 8.570 8.010 0.560 RESID 24 (E): N 116.500 116.500 118.654 -2.154 RESID 24 (E): HA 3.760 3.760 4.031 -0.271 RESID 24 (E): C 178.900 178.900 178.971 -0.071 RESID 24 (E): CA 60.500 60.500 59.112 1.388 RESID 24 (E): CB 28.500 28.500 29.161 -0.661 RESID 24 (E): H 8.200 8.200 8.032 0.168 RESID 25 (E): N 120.000 120.000 120.750 -0.750 RESID 25 (E): HA 4.060 4.060 4.095 -0.035 RESID 25 (E): C 178.400 178.400 179.224 -0.824 RESID 25 (E): CA 59.400 59.400 58.996 0.404 RESID 25 (E): CB 29.500 29.500 29.620 -0.120 RESID 25 (E): H 7.690 7.690 7.712 -0.022 RESID 26 (L): N 120.200 120.200 119.859 0.341 RESID 26 (L): HA 3.910 3.910 4.112 -0.202 RESID 26 (L): C 180.200 180.200 179.344 0.856 RESID 26 (L): CA 58.200 58.200 57.244 0.956 RESID 26 (L): CB 42.400 42.400 40.999 1.401 RESID 26 (L): H 7.840 7.840 8.007 -0.167 RESID 27 (L): N 117.800 117.800 120.951 -3.151 RESID 27 (L): HA 3.980 3.980 3.901 0.079 RESID 27 (L): C 177.800 177.800 179.298 -1.498 RESID 27 (L): CA 57.600 57.600 58.221 -0.621 RESID 27 (L): CB 41.900 41.900 41.240 0.660 RESID 27 (L): H 7.960 7.960 8.298 -0.338 RESID 28 (A): N 120.600 120.600 120.132 0.468 RESID 28 (A): HA 3.900 3.900 3.975 -0.075 RESID 28 (A): C 180.900 180.900 178.711 2.189 RESID 28 (A): CA 55.200 55.200 54.928 0.272 RESID 28 (A): CB 17.900 17.900 18.299 -0.399 RESID 28 (A): H 8.160 8.160 8.120 0.040 RESID 29 (R): N 116.200 116.200 117.218 -1.018 RESID 29 (R): HA 3.960 3.960 4.212 -0.252 RESID 29 (R): C 178.000 178.000 178.130 -0.130 RESID 29 (R): CA 58.600 58.600 57.810 0.790 RESID 29 (R): CB 30.300 30.300 30.521 -0.221 RESID 29 (R): H 7.760 7.760 7.868 -0.108 RESID 30 (A): N 123.200 123.200 119.666 3.534 RESID 30 (A): HA 4.200 4.200 4.338 -0.138 RESID 30 (A): C 182.000 182.000 179.065 2.935 RESID 30 (A): CA 54.900 54.900 53.532 1.368 RESID 30 (A): CB 18.700 18.700 19.367 -0.667 RESID 30 (A): H 7.580 7.580 7.806 -0.226 RESID 31 (G): N 102.400 102.400 106.817 -4.417 RESID 31 (G): C 174.800 174.800 174.344 0.456 RESID 31 (G): CA 48.100 48.100 44.622 3.478 RESID 31 (G): H 7.690 7.690 7.941 -0.251 RESID 32 (R): N 121.100 121.100 121.421 -0.321 RESID 32 (R): HA 4.460 4.460 3.947 0.513 RESID 32 (R): C 176.500 176.500 174.512 1.988 RESID 32 (R): CA 55.400 55.400 57.303 -1.903 RESID 32 (R): CB 32.600 32.600 29.620 2.980 RESID 32 (R): H 7.040 7.040 8.036 -0.996 RESID 33 (D): N 126.100 126.100 121.843 4.257 RESID 33 (D): HA 4.770 4.770 4.593 0.177 RESID 33 (D): C 176.800 176.800 176.404 0.396 RESID 33 (D): CA 56.000 56.000 54.780 1.220 RESID 33 (D): CB 41.000 41.000 41.117 -0.117 RESID 33 (D): H 9.110 9.110 8.320 0.789 RESID 34 (G): N 109.400 109.400 110.949 -1.549 RESID 34 (G): C 175.800 175.800 174.551 1.249 RESID 34 (G): CA 46.000 46.000 45.824 0.176 RESID 34 (G): H 9.440 9.440 8.773 0.667 RESID 35 (S): N 120.400 120.400 117.683 2.717 RESID 35 (S): HA 5.990 5.990 5.540 0.450 RESID 35 (S): C 173.400 173.400 174.060 -0.660 RESID 35 (S): CA 59.800 59.800 58.408 1.392 RESID 35 (S): CB 63.700 63.700 64.377 -0.677 RESID 35 (S): H 8.050 8.050 7.555 0.495 RESID 36 (F): N 122.000 122.000 119.194 2.806 RESID 36 (F): HA 6.040 6.040 5.880 0.160 RESID 36 (F): C 170.900 170.900 173.291 -2.391 RESID 36 (F): CA 56.300 56.300 56.013 0.287 RESID 36 (F): CB 44.400 44.400 43.052 1.348 RESID 36 (F): H 8.730 8.730 8.166 0.564 RESID 37 (L): N 112.500 112.500 114.880 -2.380 RESID 37 (L): HA 5.050 5.050 5.089 -0.039 RESID 37 (L): C 175.100 175.100 174.838 0.262 RESID 37 (L): CA 54.500 54.500 54.410 0.090 RESID 37 (L): CB 45.200 45.200 45.025 0.175 RESID 37 (L): H 9.000 9.000 8.935 0.065 RESID 38 (V): N 120.200 120.200 118.612 1.588 RESID 38 (V): HA 5.480 5.480 5.165 0.315 RESID 38 (V): C 173.600 173.600 175.702 -2.102 RESID 38 (V): CA 61.200 61.200 61.180 0.020 RESID 38 (V): CB 35.200 35.200 34.449 0.751 RESID 38 (V): H 9.830 9.830 8.982 0.848 RESID 39 (R): N 124.000 124.000 122.300 1.700 RESID 39 (R): HA 5.520 5.520 5.252 0.268 RESID 39 (R): C 174.700 174.700 174.963 -0.263 RESID 39 (R): CA 52.800 52.800 53.431 -0.631 RESID 39 (R): CB 34.200 34.200 34.753 -0.553 RESID 39 (R): H 9.240 9.240 9.038 0.202 RESID 40 (D): N 122.800 122.800 121.002 1.798 RESID 40 (D): HA 4.950 4.950 4.891 0.059 RESID 40 (D): C 176.500 176.500 176.094 0.406 RESID 40 (D): CA 55.900 55.900 53.873 2.027 RESID 40 (D): CB 40.900 40.900 41.482 -0.582 RESID 40 (D): H 9.060 9.060 8.121 0.939 RESID 41 (S): N 113.600 113.600 120.175 -6.575 RESID 41 (S): HA 4.200 4.200 4.351 -0.151 RESID 41 (S): C 175.700 175.700 174.891 0.809 RESID 41 (S): CA 58.400 58.400 58.755 -0.355 RESID 41 (S): CB 63.900 63.900 63.995 -0.094 RESID 41 (S): H 7.870 7.870 8.357 -0.487 RESID 42 (E): N 127.200 127.200 122.078 5.122 RESID 42 (E): HA 4.390 4.390 4.146 0.244 RESID 42 (E): C 176.500 176.500 176.117 0.383 RESID 42 (E): CA 57.700 57.700 56.082 1.618 RESID 42 (E): CB 29.500 29.500 27.278 2.222 RESID 42 (E): H 9.600 9.600 8.496 1.104 RESID 43 (S): N 113.400 113.400 117.343 -3.943 RESID 43 (S): HA 4.590 4.590 4.149 0.441 RESID 43 (S): C 174.000 174.000 174.601 -0.601 RESID 43 (S): CA 59.400 59.400 58.841 0.559 RESID 43 (S): CB 65.100 65.100 62.536 2.564 RESID 43 (S): H 8.110 8.110 8.473 -0.363 RESID 44 (V): N 123.200 123.200 118.961 4.239 RESID 44 (V): HA 4.140 4.140 4.212 -0.072 RESID 44 (V): C 174.800 174.800 176.509 -1.709 RESID 44 (V): CA 61.700 61.700 63.841 -2.141 RESID 44 (V): CB 33.700 33.700 32.646 1.054 RESID 44 (V): H 7.620 7.620 8.116 -0.496 RESID 45 (A): N 130.900 130.900 121.789 9.111 RESID 45 (A): HA 4.150 4.150 4.377 -0.227 RESID 45 (A): C 178.700 178.700 177.248 1.452 RESID 45 (A): CA 53.700 53.700 52.457 1.243 RESID 45 (A): CB 18.100 18.100 19.099 -0.999 RESID 45 (A): H 8.480 8.480 7.994 0.486 RESID 46 (G): N 111.400 111.400 106.134 5.266 RESID 46 (G): C 171.700 171.700 174.077 -2.377 RESID 46 (G): CA 45.400 45.400 44.883 0.518 RESID 46 (G): H 8.600 8.600 8.485 0.115 RESID 47 (A): N 117.600 117.600 121.291 -3.691 RESID 47 (A): HA 4.880 4.880 4.472 0.408 RESID 47 (A): C 177.200 177.200 175.980 1.220 RESID 47 (A): CA 49.800 49.800 50.899 -1.099 RESID 47 (A): CB 21.700 21.700 21.214 0.486 RESID 47 (A): H 7.340 7.340 7.456 -0.116 RESID 48 (F): N 117.100 117.100 117.990 -0.890 RESID 48 (F): HA 5.370 5.370 5.293 0.077 RESID 48 (F): C 174.100 174.100 174.764 -0.664 RESID 48 (F): CA 56.500 56.500 56.771 -0.271 RESID 48 (F): CB 43.900 43.900 42.091 1.809 RESID 48 (F): H 9.160 9.160 8.780 0.380 RESID 49 (A): N 125.600 125.600 124.312 1.288 RESID 49 (A): HA 5.190 5.190 4.895 0.295 RESID 49 (A): C 174.900 174.900 175.388 -0.488 RESID 49 (A): CA 51.200 51.200 50.405 0.795 RESID 49 (A): CB 20.400 20.400 21.439 -1.039 RESID 49 (A): H 9.630 9.630 8.755 0.875 RESID 50 (L): N 127.100 127.100 126.309 0.791 RESID 50 (L): HA 5.070 5.070 5.311 -0.241 RESID 50 (L): C 174.500 174.500 175.547 -1.047 RESID 50 (L): CA 54.000 54.000 53.806 0.194 RESID 50 (L): CB 43.900 43.900 44.540 -0.640 RESID 50 (L): H 9.350 9.350 8.405 0.945 RESID 51 (C): N 127.300 127.300 128.700 -1.400 RESID 51 (C): HA 5.410 5.410 5.202 0.208 RESID 51 (C): C 173.000 173.000 173.266 -0.266 RESID 51 (C): CA 57.200 57.200 56.228 0.972 RESID 51 (C): CB 30.400 30.400 27.905 2.495 RESID 51 (C): H 9.300 9.300 9.180 0.120 RESID 52 (V): N 123.100 123.100 129.810 -6.710 RESID 52 (V): HA 5.160 5.160 4.920 0.240 RESID 52 (V): C 173.800 173.800 174.154 -0.354 RESID 52 (V): CA 59.900 59.900 60.944 -1.044 RESID 52 (V): CB 36.300 36.300 34.806 1.494 RESID 52 (V): H 9.460 9.460 9.114 0.346 RESID 53 (L): N 130.700 130.700 129.731 0.969 RESID 53 (L): HA 4.980 4.980 5.069 -0.089 RESID 53 (L): C 175.200 175.200 174.444 0.756 RESID 53 (L): CA 54.000 54.000 53.399 0.601 RESID 53 (L): CB 45.300 45.300 44.112 1.188 RESID 53 (L): H 9.320 9.320 8.673 0.647 RESID 54 (Y): N 125.700 125.700 124.919 0.781 RESID 54 (Y): HA 4.910 4.910 4.697 0.213 RESID 54 (Y): C 175.400 175.400 174.133 1.267 RESID 54 (Y): CA 58.700 58.700 58.820 -0.120 RESID 54 (Y): CB 41.700 41.700 42.287 -0.587 RESID 54 (Y): H 9.260 9.260 8.593 0.667 RESID 55 (Q): N 129.900 129.900 124.709 5.191 RESID 55 (Q): HA 3.700 3.700 3.657 0.043 RESID 55 (Q): C 175.900 175.900 175.305 0.595 RESID 55 (Q): CA 56.700 56.700 56.746 -0.046 RESID 55 (Q): CB 25.600 25.600 25.956 -0.356 RESID 55 (Q): H 9.750 9.750 8.508 1.242 RESID 56 (K): N 107.600 107.600 116.224 -8.624 RESID 56 (K): HA 3.440 3.440 3.871 -0.431 RESID 56 (K): C 174.800 174.800 175.067 -0.267 RESID 56 (K): CA 58.400 58.400 57.356 1.044 RESID 56 (K): CB 29.800 29.800 31.463 -1.663 RESID 56 (K): H 8.920 8.920 8.189 0.731 RESID 57 (H): N 118.200 118.200 117.142 1.058 RESID 57 (H): HA 4.900 4.900 4.734 0.166 RESID 57 (H): C 173.400 173.400 173.618 -0.218 RESID 57 (H): CA 54.300 54.300 55.228 -0.928 RESID 57 (H): CB 31.900 31.900 32.265 -0.365 RESID 57 (H): H 7.980 7.980 7.850 0.130 RESID 58 (V): N 124.500 124.500 127.919 -3.419 RESID 58 (V): HA 4.340 4.340 4.330 0.010 RESID 58 (V): C 175.700 175.700 175.435 0.265 RESID 58 (V): CA 63.100 63.100 62.272 0.828 RESID 58 (V): CB 32.000 32.000 32.157 -0.157 RESID 58 (V): H 8.800 8.800 8.340 0.460 RESID 59 (H): N 132.200 132.200 126.694 5.506 RESID 59 (H): HA 4.520 4.520 4.720 -0.200 RESID 59 (H): C 174.100 174.100 173.508 0.592 RESID 59 (H): CA 55.700 55.700 54.249 1.451 RESID 59 (H): CB 32.200 32.200 33.233 -1.033 RESID 59 (H): H 9.830 9.830 8.879 0.951 RESID 60 (T): N 119.300 119.300 123.196 -3.896 RESID 60 (T): HA 5.280 5.280 5.227 0.053 RESID 60 (T): C 173.700 173.700 173.337 0.363 RESID 60 (T): CA 62.100 62.100 61.505 0.595 RESID 60 (T): CB 70.300 70.300 70.102 0.198 RESID 60 (T): H 8.420 8.420 8.615 -0.195 RESID 61 (Y): N 127.000 127.000 126.672 0.328 RESID 61 (Y): HA 4.800 4.800 4.796 0.004 RESID 61 (Y): C 175.000 175.000 175.529 -0.529 RESID 61 (Y): CA 56.500 56.500 56.577 -0.077 RESID 61 (Y): CB 40.900 40.900 38.928 1.972 RESID 61 (Y): H 9.810 9.810 8.783 1.027 RESID 62 (R): N 124.200 124.200 124.417 -0.217 RESID 62 (R): HA 4.710 4.710 4.637 0.073 RESID 62 (R): C 175.000 175.000 176.206 -1.206 RESID 62 (R): CA 56.900 56.900 55.379 1.521 RESID 62 (R): CB 31.500 31.500 29.291 2.209 RESID 62 (R): H 9.240 9.240 8.687 0.553 RESID 63 (I): N 124.100 124.100 125.836 -1.736 RESID 63 (I): HA 4.760 4.760 4.335 0.425 RESID 63 (I): C 174.900 174.900 175.512 -0.612 RESID 63 (I): CA 60.500 60.500 62.159 -1.659 RESID 63 (I): CB 39.600 39.600 37.621 1.979 RESID 63 (I): H 8.810 8.810 8.201 0.609 RESID 64 (L): N 126.200 126.200 124.536 1.664 RESID 64 (L): HA 5.200 5.200 5.156 0.044 RESID 64 (L): CA 51.600 51.600 51.396 0.204 RESID 64 (L): CB 44.200 44.200 41.742 2.458 RESID 64 (L): H 8.660 8.660 8.615 0.045 RESID 65 (P): HA 5.230 5.230 4.583 0.647 RESID 65 (P): C 177.000 177.000 177.147 -0.147 RESID 65 (P): CA 62.500 62.500 63.326 -0.826 RESID 65 (P): CB 32.300 32.300 32.548 -0.248 RESID 66 (D): N 124.500 124.500 116.702 7.798 RESID 66 (D): HA 4.900 4.900 4.336 0.564 RESID 66 (D): C 177.200 177.200 176.739 0.461 RESID 66 (D): CA 52.600 52.600 54.200 -1.600 RESID 66 (D): CB 43.000 43.000 41.485 1.515 RESID 66 (D): H 8.650 8.650 8.283 0.367 RESID 67 (G): N 108.300 108.300 112.217 -3.917 RESID 67 (G): C 174.700 174.700 173.769 0.931 RESID 67 (G): CA 45.900 45.900 44.776 1.124 RESID 67 (G): H 8.420 8.420 8.345 0.075 RESID 68 (E): N 120.300 120.300 121.428 -1.128 RESID 68 (E): HA 4.340 4.340 4.402 -0.062 RESID 68 (E): C 176.100 176.100 176.799 -0.699 RESID 68 (E): CA 56.800 56.800 55.221 1.579 RESID 68 (E): CB 30.300 30.300 30.807 -0.507 RESID 68 (E): H 8.580 8.580 8.309 0.271 RESID 69 (D): N 115.000 115.000 118.525 -3.525 RESID 69 (D): HA 4.520 4.520 4.428 0.092 RESID 69 (D): C 175.500 175.500 175.140 0.360 RESID 69 (D): CA 55.900 55.900 56.074 -0.174 RESID 69 (D): CB 40.600 40.600 40.394 0.206 RESID 69 (D): H 8.360 8.360 8.643 -0.283 RESID 70 (F): N 117.200 117.200 115.705 1.495 RESID 70 (F): HA 4.990 4.990 5.208 -0.218 RESID 70 (F): C 175.700 175.700 174.132 1.568 RESID 70 (F): CA 57.600 57.600 55.829 1.771 RESID 70 (F): CB 41.700 41.700 41.099 0.601 RESID 70 (F): H 8.120 8.120 7.301 0.819 RESID 71 (L): N 120.900 120.900 117.689 3.211 RESID 71 (L): HA 4.950 4.950 4.897 0.053 RESID 71 (L): C 175.900 175.900 175.608 0.292 RESID 71 (L): CA 53.900 53.900 53.683 0.217 RESID 71 (L): CB 45.700 45.700 42.908 2.792 RESID 71 (L): H 9.330 9.330 8.892 0.438 RESID 72 (A): N 121.500 121.500 126.376 -4.876 RESID 72 (A): HA 5.210 5.210 5.019 0.191 RESID 72 (A): C 176.900 176.900 175.885 1.015 RESID 72 (A): CA 51.500 51.500 50.333 1.167 RESID 72 (A): CB 23.000 23.000 20.920 2.080 RESID 72 (A): H 8.670 8.670 8.684 -0.014 RESID 73 (V): N 122.700 122.700 121.613 1.087 RESID 73 (V): HA 4.580 4.580 4.351 0.229 RESID 73 (V): C 175.100 175.100 175.036 0.064 RESID 73 (V): CA 61.800 61.800 61.203 0.597 RESID 73 (V): CB 33.800 33.800 33.811 -0.011 RESID 73 (V): H 9.310 9.310 8.467 0.843 RESID 74 (Q): N 128.600 128.600 126.555 2.045 RESID 74 (Q): HA 4.710 4.710 4.706 0.004 RESID 74 (Q): C 175.900 175.900 175.939 -0.039 RESID 74 (Q): CA 55.100 55.100 54.709 0.390 RESID 74 (Q): CB 29.700 29.700 27.479 2.221 RESID 74 (Q): H 9.090 9.090 8.585 0.505 RESID 75 (T): N 117.700 117.700 114.343 3.357 RESID 75 (T): HA 4.490 4.490 4.309 0.181 RESID 75 (T): C 174.700 174.700 174.464 0.236 RESID 75 (T): CA 62.200 62.200 64.300 -2.100 RESID 75 (T): CB 69.800 69.800 69.163 0.637 RESID 75 (T): H 8.510 8.510 8.224 0.286 RESID 76 (S): N 115.300 115.300 114.505 0.795 RESID 76 (S): HA 4.540 4.540 4.788 -0.248 RESID 76 (S): C 174.200 174.200 173.404 0.796 RESID 76 (S): CA 58.600 58.600 57.269 1.331 RESID 76 (S): CB 64.200 64.200 66.305 -2.105 RESID 76 (S): H 8.250 8.250 8.023 0.227 RESID 77 (Q): N 120.500 120.500 122.457 -1.957 RESID 77 (Q): HA 4.220 4.220 4.304 -0.084 RESID 77 (Q): C 176.900 176.900 177.128 -0.228 RESID 77 (Q): CA 57.300 57.300 56.964 0.336 RESID 77 (Q): CB 28.900 28.900 29.181 -0.281 RESID 77 (Q): H 8.510 8.510 8.604 -0.094 RESID 78 (G): N 110.300 110.300 113.441 -3.141 RESID 78 (G): C 173.800 173.800 173.594 0.206 RESID 78 (G): CA 45.500 45.500 45.179 0.321 RESID 78 (G): H 8.610 8.610 8.905 -0.295 RESID 79 (V): N 119.500 119.500 116.677 2.823 RESID 79 (V): HA 4.550 4.550 4.583 -0.033 RESID 79 (V): CA 59.500 59.500 58.360 1.140 RESID 79 (V): CB 32.800 32.800 33.581 -0.781 RESID 79 (V): H 7.400 7.400 7.618 -0.218 RESID 80 (P): HA 4.420 4.420 4.607 -0.187 RESID 80 (P): C 176.900 176.900 176.287 0.613 RESID 80 (P): CA 63.300 63.300 62.789 0.511 RESID 80 (P): CB 32.300 32.300 30.989 1.310 RESID 81 (V): N 121.600 121.600 122.441 -0.841 RESID 81 (V): HA 4.040 4.040 4.057 -0.017 RESID 81 (V): C 175.800 175.800 176.309 -0.509 RESID 81 (V): CA 63.000 63.000 61.217 1.783 RESID 81 (V): CB 32.800 32.800 32.445 0.355 RESID 81 (V): H 8.390 8.390 8.057 0.333 RESID 82 (R): N 125.400 125.400 122.524 2.876 RESID 82 (R): HA 4.450 4.450 4.341 0.109 RESID 82 (R): C 173.900 173.900 174.786 -0.886 RESID 82 (R): CA 55.000 55.000 54.781 0.219 RESID 82 (R): CB 32.300 32.300 31.249 1.051 RESID 82 (R): H 8.170 8.170 8.323 -0.153 RESID 83 (R): N 121.200 121.200 123.795 -2.595 RESID 83 (R): HA 5.330 5.330 4.329 1.001 RESID 83 (R): C 175.600 175.600 175.322 0.278 RESID 83 (R): CA 54.500 54.500 55.880 -1.379 RESID 83 (R): CB 33.500 33.500 30.875 2.625 RESID 83 (R): H 8.060 8.060 8.230 -0.170 RESID 84 (F): N 118.600 118.600 121.223 -2.623 RESID 84 (F): HA 4.950 4.950 4.789 0.161 RESID 84 (F): C 175.200 175.200 174.955 0.245 RESID 84 (F): CA 57.100 57.100 57.194 -0.094 RESID 84 (F): CB 44.500 44.500 41.898 2.602 RESID 84 (F): H 9.320 9.320 8.383 0.937 RESID 85 (Q): N 120.800 120.800 120.144 0.656 RESID 85 (Q): HA 4.050 4.050 4.595 -0.545 RESID 85 (Q): C 176.000 176.000 176.171 -0.171 RESID 85 (Q): CA 58.400 58.400 56.414 1.986 RESID 85 (Q): CB 30.300 30.300 30.645 -0.345 RESID 85 (Q): H 9.660 9.660 8.916 0.744 RESID 86 (T): N 103.000 103.000 114.849 -11.849 RESID 86 (T): HA 4.810 4.810 4.512 0.298 RESID 86 (T): C 174.500 174.500 173.712 0.788 RESID 86 (T): CA 58.700 58.700 60.525 -1.825 RESID 86 (T): CB 73.400 73.400 71.542 1.858 RESID 86 (T): H 7.260 7.260 7.809 -0.549 RESID 87 (L): N 122.200 122.200 125.910 -3.710 RESID 87 (L): HA 3.830 3.830 3.972 -0.142 RESID 87 (L): C 178.600 178.600 178.114 0.486 RESID 87 (L): CA 57.100 57.100 57.340 -0.240 RESID 87 (L): CB 42.400 42.400 41.334 1.066 RESID 87 (L): H 9.150 9.150 8.716 0.434 RESID 88 (G): N 105.200 105.200 105.494 -0.294 RESID 88 (G): C 176.900 176.900 176.131 0.769 RESID 88 (G): CA 47.400 47.400 47.005 0.395 RESID 88 (G): H 8.870 8.870 8.622 0.248 RESID 89 (E): N 122.000 122.000 121.816 0.184 RESID 89 (E): HA 3.930 3.930 3.949 -0.019 RESID 89 (E): C 177.600 177.600 178.425 -0.825 RESID 89 (E): CA 58.900 58.900 58.480 0.420 RESID 89 (E): CB 31.000 31.000 29.321 1.679 RESID 89 (E): H 7.670 7.670 7.427 0.243 RESID 90 (L): N 122.300 122.300 120.745 1.555 RESID 90 (L): HA 2.430 2.430 2.278 0.152 RESID 90 (L): C 177.200 177.200 178.089 -0.889 RESID 90 (L): CA 58.700 58.700 57.411 1.289 RESID 90 (L): CB 42.100 42.100 41.490 0.610 RESID 90 (L): H 6.880 6.880 6.865 0.015 RESID 91 (I): N 118.800 118.800 117.456 1.344 RESID 91 (I): HA 3.110 3.110 3.394 -0.284 RESID 91 (I): C 177.700 177.700 178.037 -0.337 RESID 91 (I): CA 61.400 61.400 64.807 -3.407 RESID 91 (I): CB 35.400 35.400 37.098 -1.698 RESID 91 (I): H 7.880 7.880 7.396 0.484 RESID 92 (G): N 103.900 103.900 108.694 -4.794 RESID 92 (G): C 176.400 176.400 175.574 0.826 RESID 92 (G): CA 46.800 46.800 47.050 -0.250 RESID 92 (G): H 7.570 7.570 7.711 -0.141 RESID 93 (L): N 123.200 123.200 121.332 1.868 RESID 93 (L): HA 4.080 4.080 4.077 0.003 RESID 93 (L): C 179.100 179.100 178.728 0.372 RESID 93 (L): CA 57.400 57.400 56.901 0.499 RESID 93 (L): CB 40.800 40.800 42.251 -1.451 RESID 93 (L): H 7.360 7.360 7.659 -0.299 RESID 94 (Y): N 114.000 114.000 117.435 -3.435 RESID 94 (Y): HA 4.230 4.230 4.761 -0.531 RESID 94 (Y): C 175.600 175.600 177.501 -1.901 RESID 94 (Y): CA 60.200 60.200 57.301 2.899 RESID 94 (Y): CB 36.600 36.600 36.391 0.209 RESID 94 (Y): H 7.380 7.380 8.024 -0.644 RESID 95 (A): N 123.100 123.100 121.184 1.916 RESID 95 (A): HA 4.360 4.360 4.172 0.188 RESID 95 (A): C 177.300 177.300 177.456 -0.156 RESID 95 (A): CA 53.900 53.900 53.518 0.382 RESID 95 (A): CB 19.000 19.000 18.761 0.239 RESID 95 (A): H 7.330 7.330 7.424 -0.094 RESID 96 (Q): N 116.500 116.500 118.696 -2.196 RESID 96 (Q): HA 4.540 4.540 4.728 -0.188 RESID 96 (Q): CA 53.000 53.000 52.654 0.346 RESID 96 (Q): CB 28.600 28.600 28.961 -0.361 RESID 96 (Q): H 7.620 7.620 7.372 0.248 RESID 97 (P): HA 4.240 4.240 4.389 -0.149 RESID 97 (P): C 176.800 176.800 177.058 -0.258 RESID 97 (P): CA 62.800 62.800 62.666 0.134 RESID 97 (P): CB 32.800 32.800 32.450 0.350 RESID 98 (N): N 114.900 114.900 115.547 -0.647 RESID 98 (N): HA 4.480 4.480 4.527 -0.047 RESID 98 (N): C 175.100 175.100 174.582 0.518 RESID 98 (N): CA 54.300 54.300 54.526 -0.226 RESID 98 (N): CB 36.900 36.900 36.647 0.253 RESID 98 (N): H 8.960 8.960 8.742 0.218 RESID 99 (Q): N 115.400 115.400 116.818 -1.418 RESID 99 (Q): HA 4.500 4.500 4.454 0.046 RESID 99 (Q): C 176.100 176.100 175.567 0.533 RESID 99 (Q): CA 54.300 54.300 56.183 -1.883 RESID 99 (Q): CB 29.600 29.600 30.139 -0.539 RESID 99 (Q): H 8.610 8.610 8.294 0.316 RESID 100 (G): N 107.400 107.400 106.758 0.642 RESID 100 (G): C 174.600 174.600 173.248 1.352 RESID 100 (G): CA 45.400 45.400 45.013 0.388 RESID 100 (G): H 8.460 8.460 7.974 0.486 RESID 101 (L): N 118.400 118.400 121.515 -3.115 RESID 101 (L): HA 4.380 4.380 4.183 0.197 RESID 101 (L): C 178.000 178.000 178.042 -0.042 RESID 101 (L): CA 52.900 52.900 54.395 -1.494 RESID 101 (L): CB 42.400 42.400 40.383 2.017 RESID 101 (L): H 8.020 8.020 7.513 0.507 RESID 102 (V): N 114.700 114.700 124.936 -10.236 RESID 102 (V): HA 3.590 3.590 3.897 -0.307 RESID 102 (V): C 173.600 173.600 175.474 -1.874 RESID 102 (V): CA 63.600 63.600 64.963 -1.363 RESID 102 (V): CB 31.100 31.100 32.487 -1.387 RESID 102 (V): H 7.260 7.260 8.617 -1.357 RESID 103 (C): N 112.400 112.400 117.540 -5.140 RESID 103 (C): HA 4.240 4.240 4.036 0.204 RESID 103 (C): C 170.600 170.600 173.156 -2.556 RESID 103 (C): CA 56.100 56.100 56.948 -0.848 RESID 103 (C): CB 29.600 29.600 29.863 -0.263 RESID 103 (C): H 6.920 6.920 7.698 -0.778 RESID 104 (A): N 119.600 119.600 127.338 -7.738 RESID 104 (A): HA 4.210 4.210 4.089 0.121 RESID 104 (A): C 176.300 176.300 177.145 -0.845 RESID 104 (A): CA 51.600 51.600 51.622 -0.022 RESID 104 (A): CB 19.400 19.400 19.608 -0.208 RESID 104 (A): H 7.840 7.840 7.980 -0.140 RESID 105 (L): N 117.100 117.100 123.316 -6.216 RESID 105 (L): HA 3.780 3.780 3.714 0.066 RESID 105 (L): C 175.400 175.400 176.271 -0.871 RESID 105 (L): CA 53.600 53.600 54.428 -0.828 RESID 105 (L): CB 37.400 37.400 39.290 -1.890 RESID 105 (L): H 7.610 7.610 7.997 -0.387 RESID 106 (L): N 124.700 124.700 127.758 -3.058 RESID 106 (L): HA 4.600 4.600 4.597 0.003 RESID 106 (L): C 177.600 177.600 176.322 1.278 RESID 106 (L): CA 56.300 56.300 55.719 0.581 RESID 106 (L): CB 46.000 46.000 44.076 1.924 RESID 106 (L): H 8.160 8.160 8.165 -0.005 RESID 107 (L): N 121.400 121.400 118.009 3.391 RESID 107 (L): HA 5.110 5.110 4.933 0.177 RESID 107 (L): CA 51.700 51.700 52.048 -0.348 RESID 107 (L): CB 44.600 44.600 44.553 0.047 RESID 107 (L): H 7.930 7.930 7.958 -0.028 RESID 108 (P): HA 3.430 3.430 3.803 -0.373 RESID 108 (P): C 176.500 176.500 177.283 -0.783 RESID 108 (P): CA 62.400 62.400 64.262 -1.862 RESID 108 (P): CB 32.800 32.800 31.868 0.932 N HA C CA CB H RESID 11 (M): 0.369 -0.570 2.406 -2.261 -2.424 -0.606 RESID 12 (S): 0.970 0.109 -0.787 2.919 -0.660 0.323 RESID 13 (W): -4.245 0.242 0.599 -2.415 1.028 -1.347 RESID 14 (Y): 0.114 0.046 1.038 0.124 -0.636 0.032 RESID 15 (H): 0.337 -0.236 -1.792 -2.056 -1.701 0.255 RESID 16 (R): -2.566 0.028 -1.298 -1.076 0.055 -0.926 RESID 17 (D): -0.890 -0.102 -2.103 0.211 0.890 0.223 RESID 18 (L): -1.147 0.408 0.500 -1.593 1.881 -0.201 RESID 19 (S): 14.770 0.210 -0.645 -1.386 2.058 0.834 RESID 20 (R): -1.128 -0.194 0.235 0.813 -0.188 0.433 RESID 21 (A): -0.414 -0.036 1.007 0.243 0.480 0.229 RESID 22 (A): 0.339 0.089 1.497 0.342 0.862 -0.366 RESID 23 (A): 0.014 -0.120 -0.985 -0.025 0.788 0.560 RESID 24 (E): -2.154 -0.271 -0.071 1.388 -0.661 0.168 RESID 25 (E): -0.750 -0.035 -0.824 0.404 -0.120 -0.022 RESID 26 (L): 0.341 -0.202 0.856 0.956 1.401 -0.167 RESID 27 (L): -3.151 0.079 -1.498 -0.621 0.660 -0.338 RESID 28 (A): 0.468 -0.075 2.189 0.272 -0.399 0.040 RESID 29 (R): -1.018 -0.252 -0.130 0.790 -0.221 -0.108 RESID 30 (A): 3.534 -0.138 2.935 1.368 -0.667 -0.226 RESID 31 (G): -4.417 ----- 0.456 3.478 ----- -0.251 RESID 32 (R): -0.321 0.513 1.988 -1.903 2.980 -0.996 RESID 33 (D): 4.257 0.177 0.396 1.220 -0.117 0.789 RESID 34 (G): -1.549 ----- 1.249 0.176 ----- 0.667 RESID 35 (S): 2.717 0.450 -0.660 1.392 -0.677 0.495 RESID 36 (F): 2.806 0.160 -2.391 0.287 1.348 0.564 RESID 37 (L): -2.380 -0.039 0.262 0.090 0.175 0.065 RESID 38 (V): 1.588 0.315 -2.102 0.020 0.751 0.848 RESID 39 (R): 1.700 0.268 -0.263 -0.631 -0.553 0.202 RESID 40 (D): 1.798 0.059 0.406 2.027 -0.582 0.939 RESID 41 (S): -6.575 -0.151 0.809 -0.355 -0.094 -0.487 RESID 42 (E): 5.122 0.244 0.383 1.618 2.222 1.104 RESID 43 (S): -3.943 0.441 -0.601 0.559 2.564 -0.363 RESID 44 (V): 4.239 -0.072 -1.709 -2.141 1.054 -0.496 RESID 45 (A): 9.111 -0.227 1.452 1.243 -0.999 0.486 RESID 46 (G): 5.266 ----- -2.377 0.518 ----- 0.115 RESID 47 (A): -3.691 0.408 1.220 -1.099 0.486 -0.116 RESID 48 (F): -0.890 0.077 -0.664 -0.271 1.809 0.380 RESID 49 (A): 1.288 0.295 -0.488 0.795 -1.039 0.875 RESID 50 (L): 0.791 -0.241 -1.047 0.194 -0.640 0.945 RESID 51 (C): -1.400 0.208 -0.266 0.972 2.495 0.120 RESID 52 (V): -6.710 0.240 -0.354 -1.044 1.494 0.346 RESID 53 (L): 0.969 -0.089 0.756 0.601 1.188 0.647 RESID 54 (Y): 0.781 0.213 1.267 -0.120 -0.587 0.667 RESID 55 (Q): 5.191 0.043 0.595 -0.046 -0.356 1.242 RESID 56 (K): -8.624 -0.431 -0.267 1.044 -1.663 0.731 RESID 57 (H): 1.058 0.166 -0.218 -0.928 -0.365 0.130 RESID 58 (V): -3.419 0.010 0.265 0.828 -0.157 0.460 RESID 59 (H): 5.506 -0.200 0.592 1.451 -1.033 0.951 RESID 60 (T): -3.896 0.053 0.363 0.595 0.198 -0.195 RESID 61 (Y): 0.328 0.004 -0.529 -0.077 1.972 1.027 RESID 62 (R): -0.217 0.073 -1.206 1.521 2.209 0.553 RESID 63 (I): -1.736 0.425 -0.612 -1.659 1.979 0.609 RESID 64 (L): 1.664 0.044 ----- 0.204 2.458 0.045 RESID 65 (P): ----- 0.647 -0.147 -0.826 -0.248 ----- RESID 66 (D): 7.798 0.564 0.461 -1.600 1.515 0.367 RESID 67 (G): -3.917 ----- 0.931 1.124 ----- 0.075 RESID 68 (E): -1.128 -0.062 -0.699 1.579 -0.507 0.271 RESID 69 (D): -3.525 0.092 0.360 -0.174 0.206 -0.283 RESID 70 (F): 1.495 -0.218 1.568 1.771 0.601 0.819 RESID 71 (L): 3.211 0.053 0.292 0.217 2.792 0.438 RESID 72 (A): -4.876 0.191 1.015 1.167 2.080 -0.014 RESID 73 (V): 1.087 0.229 0.064 0.597 -0.011 0.843 RESID 74 (Q): 2.045 0.004 -0.039 0.390 2.221 0.505 RESID 75 (T): 3.357 0.181 0.236 -2.100 0.637 0.286 RESID 76 (S): 0.795 -0.248 0.796 1.331 -2.105 0.227 RESID 77 (Q): -1.957 -0.084 -0.228 0.336 -0.281 -0.094 RESID 78 (G): -3.141 ----- 0.206 0.321 ----- -0.295 RESID 79 (V): 2.823 -0.033 ----- 1.140 -0.781 -0.218 RESID 80 (P): ----- -0.187 0.613 0.511 1.310 ----- RESID 81 (V): -0.841 -0.017 -0.509 1.783 0.355 0.333 RESID 82 (R): 2.876 0.109 -0.886 0.219 1.051 -0.153 RESID 83 (R): -2.595 1.001 0.278 -1.379 2.625 -0.170 RESID 84 (F): -2.623 0.161 0.245 -0.094 2.602 0.937 RESID 85 (Q): 0.656 -0.545 -0.171 1.986 -0.345 0.744 RESID 86 (T): -11.849 0.298 0.788 -1.825 1.858 -0.549 RESID 87 (L): -3.710 -0.142 0.486 -0.240 1.066 0.434 RESID 88 (G): -0.294 ----- 0.769 0.395 ----- 0.248 RESID 89 (E): 0.184 -0.019 -0.825 0.420 1.679 0.243 RESID 90 (L): 1.555 0.152 -0.889 1.289 0.610 0.015 RESID 91 (I): 1.344 -0.284 -0.337 -3.407 -1.698 0.484 RESID 92 (G): -4.794 ----- 0.826 -0.250 ----- -0.141 RESID 93 (L): 1.868 0.003 0.372 0.499 -1.451 -0.299 RESID 94 (Y): -3.435 -0.531 -1.901 2.899 0.209 -0.644 RESID 95 (A): 1.916 0.188 -0.156 0.382 0.239 -0.094 RESID 96 (Q): -2.196 -0.188 ----- 0.346 -0.361 0.248 RESID 97 (P): ----- -0.149 -0.258 0.134 0.350 ----- RESID 98 (N): -0.647 -0.047 0.518 -0.226 0.253 0.218 RESID 99 (Q): -1.418 0.046 0.533 -1.883 -0.539 0.316 RESID 100 (G): 0.642 ----- 1.352 0.388 ----- 0.486 RESID 101 (L): -3.115 0.197 -0.042 -1.494 2.017 0.507 RESID 102 (V): -10.236 -0.307 -1.874 -1.363 -1.387 -1.357 RESID 103 (C): -5.140 0.204 -2.556 -0.848 -0.263 -0.778 RESID 104 (A): -7.738 0.121 -0.845 -0.022 -0.208 -0.140 RESID 105 (L): -6.216 0.066 -0.871 -0.828 -1.890 -0.387 RESID 106 (L): -3.058 0.003 1.278 0.581 1.924 -0.005 RESID 107 (L): 3.391 0.177 ----- -0.348 0.047 -0.028 RESID 108 (P): ----- -0.373 -0.783 -1.862 0.932 ----- DATA CS_STAT_INFO N RMS: 3.924 ppm Count: 94 Average Difference: 0.438 +/- 3.920 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 90 Average Difference: -0.041 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 95 Average Difference: 0.003 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 99 Average Difference: -0.103 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 91 Average Difference: -0.405 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 94 Average Difference: -0.163 +/- 0.522 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 176.986 -1.986 RESID 10 (H): CA 55.900 55.900 58.151 -2.252 RESID 10 (H): CB 29.900 29.900 29.999 -0.099 RESID 11 (M): N 120.400 120.400 117.052 3.348 RESID 11 (M): HA 4.000 4.000 4.044 -0.044 RESID 11 (M): C 177.500 177.500 175.129 2.371 RESID 11 (M): CA 54.100 54.100 57.351 -3.251 RESID 11 (M): CB 31.500 31.500 31.684 -0.184 RESID 11 (M): H 7.800 7.800 8.137 -0.337 RESID 12 (S): N 118.600 118.600 113.546 5.054 RESID 12 (S): HA 3.860 3.860 4.246 -0.386 RESID 12 (S): C 173.900 173.900 172.844 1.056 RESID 12 (S): CA 61.200 61.200 57.633 3.567 RESID 12 (S): CB 62.500 62.500 64.728 -2.228 RESID 12 (S): H 8.520 8.520 7.936 0.584 RESID 13 (W): N 113.400 113.400 119.639 -6.239 RESID 13 (W): HA 4.890 4.890 4.724 0.166 RESID 13 (W): C 176.000 176.000 175.493 0.507 RESID 13 (W): CA 53.800 53.800 56.359 -2.559 RESID 13 (W): CB 30.100 30.100 29.698 0.402 RESID 13 (W): H 6.180 6.180 7.509 -1.329 RESID 14 (Y): N 123.200 123.200 124.582 -1.382 RESID 14 (Y): HA 5.570 5.570 4.736 0.834 RESID 14 (Y): C 174.700 174.700 174.834 -0.134 RESID 14 (Y): CA 56.000 56.000 57.150 -1.150 RESID 14 (Y): CB 37.900 37.900 37.373 0.527 RESID 14 (Y): H 7.430 7.430 7.337 0.093 RESID 15 (H): N 126.900 126.900 129.171 -2.271 RESID 15 (H): HA 4.550 4.550 4.705 -0.155 RESID 15 (H): C 173.300 173.300 174.760 -1.460 RESID 15 (H): CA 53.100 53.100 55.041 -1.941 RESID 15 (H): CB 30.400 30.400 30.037 0.363 RESID 15 (H): H 8.680 8.680 8.555 0.125 RESID 16 (R): N 122.500 122.500 122.434 0.066 RESID 16 (R): HA 3.950 3.950 3.628 0.322 RESID 16 (R): C 176.100 176.100 175.515 0.585 RESID 16 (R): CA 57.300 57.300 59.049 -1.749 RESID 16 (R): CB 30.100 30.100 30.110 -0.010 RESID 16 (R): H 7.740 7.740 7.901 -0.161 RESID 17 (D): N 119.100 119.100 117.192 1.908 RESID 17 (D): HA 4.520 4.520 4.772 -0.253 RESID 17 (D): C 174.900 174.900 174.924 -0.024 RESID 17 (D): CA 54.800 54.800 53.271 1.529 RESID 17 (D): CB 39.900 39.900 40.974 -1.074 RESID 17 (D): H 8.900 8.900 7.788 1.112 RESID 18 (L): N 121.000 121.000 124.935 -3.935 RESID 18 (L): HA 4.510 4.510 4.543 -0.033 RESID 18 (L): C 176.300 176.300 175.591 0.709 RESID 18 (L): CA 54.500 54.500 54.379 0.121 RESID 18 (L): CB 44.800 44.800 43.486 1.314 RESID 18 (L): H 7.280 7.280 8.329 -1.048 RESID 19 (S): N 123.400 123.400 109.554 13.846 RESID 19 (S): HA 4.440 4.440 4.204 0.236 RESID 19 (S): C 173.900 173.900 174.610 -0.710 RESID 19 (S): CA 57.700 57.700 58.705 -1.005 RESID 19 (S): CB 65.200 65.200 63.480 1.720 RESID 19 (S): H 8.650 8.650 7.878 0.772 RESID 20 (R): N 121.700 121.700 124.978 -3.278 RESID 20 (R): HA 3.710 3.710 3.912 -0.202 RESID 20 (R): C 178.200 178.200 177.600 0.600 RESID 20 (R): CA 60.600 60.600 59.876 0.724 RESID 20 (R): CB 30.100 30.100 30.466 -0.366 RESID 20 (R): H 8.970 8.970 8.534 0.436 RESID 21 (A): N 119.900 119.900 121.216 -1.316 RESID 21 (A): HA 4.040 4.040 4.015 0.025 RESID 21 (A): C 180.600 180.600 179.228 1.372 RESID 21 (A): CA 55.200 55.200 54.998 0.202 RESID 21 (A): CB 18.300 18.300 17.947 0.353 RESID 21 (A): H 8.670 8.670 8.326 0.344 RESID 22 (A): N 121.000 121.000 120.644 0.356 RESID 22 (A): HA 4.130 4.130 4.008 0.122 RESID 22 (A): C 180.900 180.900 179.371 1.529 RESID 22 (A): CA 54.700 54.700 54.152 0.548 RESID 22 (A): CB 19.000 19.000 18.258 0.742 RESID 22 (A): H 7.890 7.890 8.355 -0.465 RESID 23 (A): N 121.700 121.700 122.712 -1.012 RESID 23 (A): HA 3.880 3.880 3.907 -0.027 RESID 23 (A): C 178.700 178.700 179.010 -0.310 RESID 23 (A): CA 55.100 55.100 55.214 -0.114 RESID 23 (A): CB 19.200 19.200 18.308 0.892 RESID 23 (A): H 8.570 8.570 8.156 0.414 RESID 24 (E): N 116.500 116.500 119.931 -3.431 RESID 24 (E): HA 3.760 3.760 3.984 -0.224 RESID 24 (E): C 178.900 178.900 178.755 0.145 RESID 24 (E): CA 60.500 60.500 59.429 1.071 RESID 24 (E): CB 28.500 28.500 29.694 -1.194 RESID 24 (E): H 8.200 8.200 8.330 -0.130 RESID 25 (E): N 120.000 120.000 119.468 0.532 RESID 25 (E): HA 4.060 4.060 4.085 -0.025 RESID 25 (E): C 178.400 178.400 178.847 -0.447 RESID 25 (E): CA 59.400 59.400 59.048 0.352 RESID 25 (E): CB 29.500 29.500 29.719 -0.219 RESID 25 (E): H 7.690 7.690 7.777 -0.087 RESID 26 (L): N 120.200 120.200 121.458 -1.258 RESID 26 (L): HA 3.910 3.910 4.062 -0.152 RESID 26 (L): C 180.200 180.200 178.701 1.499 RESID 26 (L): CA 58.200 58.200 57.818 0.382 RESID 26 (L): CB 42.400 42.400 41.871 0.529 RESID 26 (L): H 7.840 7.840 7.805 0.035 RESID 27 (L): N 117.800 117.800 117.992 -0.192 RESID 27 (L): HA 3.980 3.980 3.962 0.018 RESID 27 (L): C 177.800 177.800 179.014 -1.214 RESID 27 (L): CA 57.600 57.600 57.658 -0.058 RESID 27 (L): CB 41.900 41.900 41.177 0.723 RESID 27 (L): H 7.960 7.960 8.155 -0.195 RESID 28 (A): N 120.600 120.600 122.225 -1.625 RESID 28 (A): HA 3.900 3.900 4.124 -0.224 RESID 28 (A): C 180.900 180.900 179.471 1.429 RESID 28 (A): CA 55.200 55.200 54.996 0.204 RESID 28 (A): CB 17.900 17.900 18.694 -0.794 RESID 28 (A): H 8.160 8.160 7.763 0.397 RESID 29 (R): N 116.200 116.200 119.031 -2.831 RESID 29 (R): HA 3.960 3.960 4.095 -0.135 RESID 29 (R): C 178.000 178.000 178.014 -0.014 RESID 29 (R): CA 58.600 58.600 58.682 -0.082 RESID 29 (R): CB 30.300 30.300 30.280 0.020 RESID 29 (R): H 7.760 7.760 8.486 -0.726 RESID 30 (A): N 123.200 123.200 121.413 1.787 RESID 30 (A): HA 4.200 4.200 4.434 -0.234 RESID 30 (A): C 182.000 182.000 179.259 2.741 RESID 30 (A): CA 54.900 54.900 53.197 1.703 RESID 30 (A): CB 18.700 18.700 19.352 -0.652 RESID 30 (A): H 7.580 7.580 7.898 -0.318 RESID 31 (G): N 102.400 102.400 105.507 -3.107 RESID 31 (G): C 174.800 174.800 175.097 -0.297 RESID 31 (G): CA 48.100 48.100 44.804 3.296 RESID 31 (G): H 7.690 7.690 7.892 -0.202 RESID 32 (R): N 121.100 121.100 119.636 1.464 RESID 32 (R): HA 4.460 4.460 4.097 0.363 RESID 32 (R): C 176.500 176.500 174.130 2.370 RESID 32 (R): CA 55.400 55.400 57.786 -2.386 RESID 32 (R): CB 32.600 32.600 29.555 3.046 RESID 32 (R): H 7.040 7.040 8.360 -1.320 RESID 33 (D): N 126.100 126.100 115.851 10.249 RESID 33 (D): HA 4.770 4.770 4.695 0.075 RESID 33 (D): C 176.800 176.800 176.034 0.766 RESID 33 (D): CA 56.000 56.000 54.960 1.040 RESID 33 (D): CB 41.000 41.000 43.200 -2.200 RESID 33 (D): H 9.110 9.110 7.767 1.343 RESID 34 (G): N 109.400 109.400 112.021 -2.621 RESID 34 (G): C 175.800 175.800 174.733 1.067 RESID 34 (G): CA 46.000 46.000 46.224 -0.224 RESID 34 (G): H 9.440 9.440 8.497 0.943 RESID 35 (S): N 120.400 120.400 117.442 2.958 RESID 35 (S): HA 5.990 5.990 5.805 0.185 RESID 35 (S): C 173.400 173.400 174.166 -0.766 RESID 35 (S): CA 59.800 59.800 58.045 1.754 RESID 35 (S): CB 63.700 63.700 64.509 -0.809 RESID 35 (S): H 8.050 8.050 8.032 0.018 RESID 36 (F): N 122.000 122.000 118.290 3.710 RESID 36 (F): HA 6.040 6.040 5.850 0.190 RESID 36 (F): C 170.900 170.900 173.065 -2.165 RESID 36 (F): CA 56.300 56.300 56.164 0.136 RESID 36 (F): CB 44.400 44.400 42.880 1.520 RESID 36 (F): H 8.730 8.730 8.814 -0.084 RESID 37 (L): N 112.500 112.500 115.921 -3.421 RESID 37 (L): HA 5.050 5.050 5.131 -0.081 RESID 37 (L): C 175.100 175.100 174.706 0.394 RESID 37 (L): CA 54.500 54.500 54.187 0.313 RESID 37 (L): CB 45.200 45.200 45.424 -0.224 RESID 37 (L): H 9.000 9.000 8.900 0.100 RESID 38 (V): N 120.200 120.200 118.912 1.288 RESID 38 (V): HA 5.480 5.480 5.339 0.141 RESID 38 (V): C 173.600 173.600 175.507 -1.907 RESID 38 (V): CA 61.200 61.200 60.957 0.243 RESID 38 (V): CB 35.200 35.200 34.701 0.499 RESID 38 (V): H 9.830 9.830 8.315 1.515 RESID 39 (R): N 124.000 124.000 121.367 2.633 RESID 39 (R): HA 5.520 5.520 5.183 0.337 RESID 39 (R): C 174.700 174.700 174.152 0.548 RESID 39 (R): CA 52.800 52.800 54.495 -1.695 RESID 39 (R): CB 34.200 34.200 33.381 0.819 RESID 39 (R): H 9.240 9.240 9.265 -0.025 RESID 40 (D): N 122.800 122.800 120.441 2.359 RESID 40 (D): HA 4.950 4.950 5.146 -0.196 RESID 40 (D): C 176.500 176.500 176.281 0.219 RESID 40 (D): CA 55.900 55.900 53.612 2.288 RESID 40 (D): CB 40.900 40.900 42.769 -1.869 RESID 40 (D): H 9.060 9.060 8.220 0.840 RESID 41 (S): N 113.600 113.600 118.380 -4.780 RESID 41 (S): HA 4.200 4.200 4.405 -0.205 RESID 41 (S): C 175.700 175.700 174.884 0.816 RESID 41 (S): CA 58.400 58.400 59.348 -0.948 RESID 41 (S): CB 63.900 63.900 63.723 0.177 RESID 41 (S): H 7.870 7.870 8.099 -0.229 RESID 42 (E): N 127.200 127.200 122.147 5.053 RESID 42 (E): HA 4.390 4.390 4.356 0.034 RESID 42 (E): C 176.500 176.500 176.174 0.326 RESID 42 (E): CA 57.700 57.700 57.274 0.426 RESID 42 (E): CB 29.500 29.500 29.936 -0.436 RESID 42 (E): H 9.600 9.600 8.860 0.740 RESID 43 (S): N 113.400 113.400 114.106 -0.706 RESID 43 (S): HA 4.590 4.590 4.553 0.037 RESID 43 (S): C 174.000 174.000 173.806 0.194 RESID 43 (S): CA 59.400 59.400 58.698 0.702 RESID 43 (S): CB 65.100 65.100 64.464 0.636 RESID 43 (S): H 8.110 8.110 7.970 0.140 RESID 44 (V): N 123.200 123.200 121.562 1.638 RESID 44 (V): HA 4.140 4.140 4.279 -0.139 RESID 44 (V): C 174.800 174.800 174.931 -0.131 RESID 44 (V): CA 61.700 61.700 61.135 0.565 RESID 44 (V): CB 33.700 33.700 31.586 2.114 RESID 44 (V): H 7.620 7.620 7.826 -0.206 RESID 45 (A): N 130.900 130.900 129.647 1.253 RESID 45 (A): HA 4.150 4.150 4.149 0.001 RESID 45 (A): C 178.700 178.700 178.547 0.153 RESID 45 (A): CA 53.700 53.700 52.578 1.122 RESID 45 (A): CB 18.100 18.100 19.018 -0.918 RESID 45 (A): H 8.480 8.480 8.538 -0.058 RESID 46 (G): N 111.400 111.400 111.141 0.259 RESID 46 (G): C 171.700 171.700 173.894 -2.194 RESID 46 (G): CA 45.400 45.400 44.673 0.727 RESID 46 (G): H 8.600 8.600 8.588 0.012 RESID 47 (A): N 117.600 117.600 122.586 -4.986 RESID 47 (A): HA 4.880 4.880 4.428 0.452 RESID 47 (A): C 177.200 177.200 175.324 1.876 RESID 47 (A): CA 49.800 49.800 50.894 -1.094 RESID 47 (A): CB 21.700 21.700 21.063 0.637 RESID 47 (A): H 7.340 7.340 7.252 0.088 RESID 48 (F): N 117.100 117.100 117.206 -0.106 RESID 48 (F): HA 5.370 5.370 5.526 -0.156 RESID 48 (F): C 174.100 174.100 174.218 -0.118 RESID 48 (F): CA 56.500 56.500 56.572 -0.072 RESID 48 (F): CB 43.900 43.900 43.969 -0.069 RESID 48 (F): H 9.160 9.160 8.001 1.159 RESID 49 (A): N 125.600 125.600 120.654 4.946 RESID 49 (A): HA 5.190 5.190 5.224 -0.034 RESID 49 (A): C 174.900 174.900 175.004 -0.104 RESID 49 (A): CA 51.200 51.200 50.357 0.843 RESID 49 (A): CB 20.400 20.400 22.813 -2.413 RESID 49 (A): H 9.630 9.630 9.040 0.590 RESID 50 (L): N 127.100 127.100 123.091 4.009 RESID 50 (L): HA 5.070 5.070 5.373 -0.303 RESID 50 (L): C 174.500 174.500 175.284 -0.784 RESID 50 (L): CA 54.000 54.000 54.060 -0.060 RESID 50 (L): CB 43.900 43.900 45.567 -1.667 RESID 50 (L): H 9.350 9.350 8.511 0.839 RESID 51 (C): N 127.300 127.300 128.633 -1.333 RESID 51 (C): HA 5.410 5.410 5.274 0.136 RESID 51 (C): C 173.000 173.000 172.953 0.047 RESID 51 (C): CA 57.200 57.200 56.624 0.576 RESID 51 (C): CB 30.400 30.400 28.583 1.817 RESID 51 (C): H 9.300 9.300 9.071 0.229 RESID 52 (V): N 123.100 123.100 129.370 -6.270 RESID 52 (V): HA 5.160 5.160 4.929 0.231 RESID 52 (V): C 173.800 173.800 173.944 -0.144 RESID 52 (V): CA 59.900 59.900 60.839 -0.939 RESID 52 (V): CB 36.300 36.300 34.583 1.717 RESID 52 (V): H 9.460 9.460 8.934 0.526 RESID 53 (L): N 130.700 130.700 130.584 0.116 RESID 53 (L): HA 4.980 4.980 5.321 -0.341 RESID 53 (L): C 175.200 175.200 174.120 1.080 RESID 53 (L): CA 54.000 54.000 53.169 0.831 RESID 53 (L): CB 45.300 45.300 43.909 1.391 RESID 53 (L): H 9.320 9.320 8.639 0.681 RESID 54 (Y): N 125.700 125.700 126.950 -1.250 RESID 54 (Y): HA 4.910 4.910 5.046 -0.136 RESID 54 (Y): C 175.400 175.400 174.751 0.649 RESID 54 (Y): CA 58.700 58.700 57.084 1.616 RESID 54 (Y): CB 41.700 41.700 42.094 -0.394 RESID 54 (Y): H 9.260 9.260 8.646 0.614 RESID 55 (Q): N 129.900 129.900 127.917 1.983 RESID 55 (Q): HA 3.700 3.700 3.629 0.071 RESID 55 (Q): C 175.900 175.900 174.949 0.951 RESID 55 (Q): CA 56.700 56.700 56.709 -0.009 RESID 55 (Q): CB 25.600 25.600 27.255 -1.655 RESID 55 (Q): H 9.750 9.750 8.732 1.018 RESID 56 (K): N 107.600 107.600 112.770 -5.170 RESID 56 (K): HA 3.440 3.440 3.916 -0.476 RESID 56 (K): C 174.800 174.800 175.081 -0.281 RESID 56 (K): CA 58.400 58.400 57.880 0.520 RESID 56 (K): CB 29.800 29.800 30.663 -0.863 RESID 56 (K): H 8.920 8.920 8.419 0.501 RESID 57 (H): N 118.200 118.200 118.280 -0.080 RESID 57 (H): HA 4.900 4.900 4.783 0.117 RESID 57 (H): C 173.400 173.400 173.767 -0.367 RESID 57 (H): CA 54.300 54.300 54.472 -0.172 RESID 57 (H): CB 31.900 31.900 31.587 0.312 RESID 57 (H): H 7.980 7.980 7.906 0.074 RESID 58 (V): N 124.500 124.500 126.753 -2.253 RESID 58 (V): HA 4.340 4.340 4.910 -0.570 RESID 58 (V): C 175.700 175.700 175.439 0.261 RESID 58 (V): CA 63.100 63.100 61.452 1.648 RESID 58 (V): CB 32.000 32.000 31.450 0.550 RESID 58 (V): H 8.800 8.800 8.806 -0.006 RESID 59 (H): N 132.200 132.200 128.779 3.421 RESID 59 (H): HA 4.520 4.520 4.887 -0.367 RESID 59 (H): C 174.100 174.100 173.480 0.620 RESID 59 (H): CA 55.700 55.700 54.351 1.349 RESID 59 (H): CB 32.200 32.200 33.403 -1.203 RESID 59 (H): H 9.830 9.830 8.442 1.388 RESID 60 (T): N 119.300 119.300 121.855 -2.555 RESID 60 (T): HA 5.280 5.280 4.954 0.326 RESID 60 (T): C 173.700 173.700 173.768 -0.068 RESID 60 (T): CA 62.100 62.100 61.842 0.258 RESID 60 (T): CB 70.300 70.300 69.832 0.468 RESID 60 (T): H 8.420 8.420 8.146 0.274 RESID 61 (Y): N 127.000 127.000 126.597 0.403 RESID 61 (Y): HA 4.800 4.800 4.792 0.008 RESID 61 (Y): C 175.000 175.000 175.520 -0.520 RESID 61 (Y): CA 56.500 56.500 57.171 -0.671 RESID 61 (Y): CB 40.900 40.900 39.053 1.847 RESID 61 (Y): H 9.810 9.810 9.033 0.777 RESID 62 (R): N 124.200 124.200 123.506 0.694 RESID 62 (R): HA 4.710 4.710 4.604 0.106 RESID 62 (R): C 175.000 175.000 175.883 -0.883 RESID 62 (R): CA 56.900 56.900 57.099 -0.199 RESID 62 (R): CB 31.500 31.500 31.374 0.126 RESID 62 (R): H 9.240 9.240 8.800 0.440 RESID 63 (I): N 124.100 124.100 120.965 3.135 RESID 63 (I): HA 4.760 4.760 4.730 0.030 RESID 63 (I): C 174.900 174.900 174.379 0.521 RESID 63 (I): CA 60.500 60.500 60.703 -0.203 RESID 63 (I): CB 39.600 39.600 40.525 -0.925 RESID 63 (I): H 8.810 8.810 8.076 0.734 RESID 64 (L): N 126.200 126.200 128.475 -2.275 RESID 64 (L): HA 5.200 5.200 4.947 0.253 RESID 64 (L): CA 51.600 51.600 52.036 -0.436 RESID 64 (L): CB 44.200 44.200 43.149 1.051 RESID 64 (L): H 8.660 8.660 8.467 0.193 RESID 65 (P): HA 5.230 5.230 5.186 0.044 RESID 65 (P): C 177.000 177.000 176.358 0.642 RESID 65 (P): CA 62.500 62.500 61.877 0.623 RESID 65 (P): CB 32.300 32.300 31.501 0.799 RESID 66 (D): N 124.500 124.500 125.495 -0.995 RESID 66 (D): HA 4.900 4.900 4.625 0.275 RESID 66 (D): C 177.200 177.200 177.172 0.028 RESID 66 (D): CA 52.600 52.600 53.749 -1.149 RESID 66 (D): CB 43.000 43.000 41.705 1.295 RESID 66 (D): H 8.650 8.650 8.193 0.457 RESID 67 (G): N 108.300 108.300 109.557 -1.257 RESID 67 (G): C 174.700 174.700 173.785 0.915 RESID 67 (G): CA 45.900 45.900 46.029 -0.129 RESID 67 (G): H 8.420 8.420 8.767 -0.347 RESID 68 (E): N 120.300 120.300 122.262 -1.962 RESID 68 (E): HA 4.340 4.340 4.421 -0.081 RESID 68 (E): C 176.100 176.100 176.434 -0.334 RESID 68 (E): CA 56.800 56.800 56.725 0.075 RESID 68 (E): CB 30.300 30.300 31.864 -1.564 RESID 68 (E): H 8.580 8.580 8.385 0.195 RESID 69 (D): N 115.000 115.000 118.864 -3.864 RESID 69 (D): HA 4.520 4.520 4.684 -0.164 RESID 69 (D): C 175.500 175.500 174.511 0.989 RESID 69 (D): CA 55.900 55.900 54.532 1.368 RESID 69 (D): CB 40.600 40.600 42.045 -1.445 RESID 69 (D): H 8.360 8.360 8.522 -0.162 RESID 70 (F): N 117.200 117.200 118.479 -1.279 RESID 70 (F): HA 4.990 4.990 4.747 0.243 RESID 70 (F): C 175.700 175.700 174.080 1.620 RESID 70 (F): CA 57.600 57.600 56.849 0.751 RESID 70 (F): CB 41.700 41.700 41.285 0.415 RESID 70 (F): H 8.120 8.120 7.864 0.256 RESID 71 (L): N 120.900 120.900 123.820 -2.920 RESID 71 (L): HA 4.950 4.950 4.618 0.332 RESID 71 (L): C 175.900 175.900 175.150 0.750 RESID 71 (L): CA 53.900 53.900 53.763 0.137 RESID 71 (L): CB 45.700 45.700 42.080 3.620 RESID 71 (L): H 9.330 9.330 8.310 1.020 RESID 72 (A): N 121.500 121.500 127.291 -5.791 RESID 72 (A): HA 5.210 5.210 5.046 0.164 RESID 72 (A): C 176.900 176.900 175.959 0.941 RESID 72 (A): CA 51.500 51.500 50.240 1.260 RESID 72 (A): CB 23.000 23.000 21.476 1.524 RESID 72 (A): H 8.670 8.670 8.582 0.088 RESID 73 (V): N 122.700 122.700 121.917 0.783 RESID 73 (V): HA 4.580 4.580 4.470 0.110 RESID 73 (V): C 175.100 175.100 175.562 -0.462 RESID 73 (V): CA 61.800 61.800 61.089 0.711 RESID 73 (V): CB 33.800 33.800 33.607 0.193 RESID 73 (V): H 9.310 9.310 7.949 1.361 RESID 74 (Q): N 128.600 128.600 125.913 2.687 RESID 74 (Q): HA 4.710 4.710 4.778 -0.068 RESID 74 (Q): C 175.900 175.900 175.305 0.595 RESID 74 (Q): CA 55.100 55.100 55.412 -0.312 RESID 74 (Q): CB 29.700 29.700 30.141 -0.441 RESID 74 (Q): H 9.090 9.090 8.921 0.169 RESID 75 (T): N 117.700 117.700 116.630 1.070 RESID 75 (T): HA 4.490 4.490 4.441 0.049 RESID 75 (T): C 174.700 174.700 174.922 -0.222 RESID 75 (T): CA 62.200 62.200 62.466 -0.266 RESID 75 (T): CB 69.800 69.800 69.751 0.049 RESID 75 (T): H 8.510 8.510 8.544 -0.034 RESID 76 (S): N 115.300 115.300 116.705 -1.405 RESID 76 (S): HA 4.540 4.540 3.974 0.566 RESID 76 (S): C 174.200 174.200 174.889 -0.689 RESID 76 (S): CA 58.600 58.600 60.561 -1.961 RESID 76 (S): CB 64.200 64.200 62.156 2.045 RESID 76 (S): H 8.250 8.250 8.417 -0.167 RESID 77 (Q): N 120.500 120.500 120.396 0.104 RESID 77 (Q): HA 4.220 4.220 3.993 0.227 RESID 77 (Q): C 176.900 176.900 175.880 1.020 RESID 77 (Q): CA 57.300 57.300 57.634 -0.334 RESID 77 (Q): CB 28.900 28.900 28.285 0.615 RESID 77 (Q): H 8.510 8.510 8.697 -0.187 RESID 78 (G): N 110.300 110.300 106.718 3.582 RESID 78 (G): C 173.800 173.800 173.865 -0.065 RESID 78 (G): CA 45.500 45.500 44.727 0.773 RESID 78 (G): H 8.610 8.610 8.021 0.589 RESID 79 (V): N 119.500 119.500 120.245 -0.745 RESID 79 (V): HA 4.550 4.550 4.576 -0.026 RESID 79 (V): CA 59.500 59.500 59.376 0.124 RESID 79 (V): CB 32.800 32.800 32.252 0.548 RESID 79 (V): H 7.400 7.400 7.545 -0.145 RESID 80 (P): HA 4.420 4.420 4.356 0.064 RESID 80 (P): C 176.900 176.900 176.382 0.518 RESID 80 (P): CA 63.300 63.300 62.984 0.316 RESID 80 (P): CB 32.300 32.300 32.010 0.290 RESID 81 (V): N 121.600 121.600 121.994 -0.394 RESID 81 (V): HA 4.040 4.040 3.896 0.144 RESID 81 (V): C 175.800 175.800 176.347 -0.547 RESID 81 (V): CA 63.000 63.000 63.114 -0.114 RESID 81 (V): CB 32.800 32.800 32.157 0.642 RESID 81 (V): H 8.390 8.390 8.183 0.207 RESID 82 (R): N 125.400 125.400 128.455 -3.055 RESID 82 (R): HA 4.450 4.450 4.667 -0.217 RESID 82 (R): C 173.900 173.900 174.935 -1.035 RESID 82 (R): CA 55.000 55.000 53.864 1.137 RESID 82 (R): CB 32.300 32.300 30.612 1.688 RESID 82 (R): H 8.170 8.170 8.695 -0.525 RESID 83 (R): N 121.200 121.200 125.028 -3.828 RESID 83 (R): HA 5.330 5.330 5.234 0.096 RESID 83 (R): C 175.600 175.600 176.106 -0.506 RESID 83 (R): CA 54.500 54.500 55.336 -0.836 RESID 83 (R): CB 33.500 33.500 31.361 2.139 RESID 83 (R): H 8.060 8.060 8.719 -0.659 RESID 84 (F): N 118.600 118.600 121.478 -2.878 RESID 84 (F): HA 4.950 4.950 4.991 -0.041 RESID 84 (F): C 175.200 175.200 174.544 0.656 RESID 84 (F): CA 57.100 57.100 55.471 1.629 RESID 84 (F): CB 44.500 44.500 40.816 3.684 RESID 84 (F): H 9.320 9.320 8.490 0.830 RESID 85 (Q): N 120.800 120.800 121.728 -0.928 RESID 85 (Q): HA 4.050 4.050 4.430 -0.380 RESID 85 (Q): C 176.000 176.000 175.905 0.095 RESID 85 (Q): CA 58.400 58.400 55.767 2.632 RESID 85 (Q): CB 30.300 30.300 30.750 -0.450 RESID 85 (Q): H 9.660 9.660 8.996 0.664 RESID 86 (T): N 103.000 103.000 112.946 -9.946 RESID 86 (T): HA 4.810 4.810 4.544 0.266 RESID 86 (T): C 174.500 174.500 174.429 0.071 RESID 86 (T): CA 58.700 58.700 60.546 -1.846 RESID 86 (T): CB 73.400 73.400 70.537 2.863 RESID 86 (T): H 7.260 7.260 7.921 -0.661 RESID 87 (L): N 122.200 122.200 127.757 -5.557 RESID 87 (L): HA 3.830 3.830 3.740 0.090 RESID 87 (L): C 178.600 178.600 177.479 1.121 RESID 87 (L): CA 57.100 57.100 56.931 0.169 RESID 87 (L): CB 42.400 42.400 41.720 0.680 RESID 87 (L): H 9.150 9.150 8.824 0.326 RESID 88 (G): N 105.200 105.200 105.823 -0.623 RESID 88 (G): C 176.900 176.900 176.020 0.880 RESID 88 (G): CA 47.400 47.400 46.998 0.402 RESID 88 (G): H 8.870 8.870 8.131 0.739 RESID 89 (E): N 122.000 122.000 122.091 -0.091 RESID 89 (E): HA 3.930 3.930 4.010 -0.080 RESID 89 (E): C 177.600 177.600 178.458 -0.858 RESID 89 (E): CA 58.900 58.900 58.456 0.444 RESID 89 (E): CB 31.000 31.000 29.382 1.618 RESID 89 (E): H 7.670 7.670 7.598 0.072 RESID 90 (L): N 122.300 122.300 121.330 0.970 RESID 90 (L): HA 2.430 2.430 3.803 -1.373 RESID 90 (L): C 177.200 177.200 178.354 -1.154 RESID 90 (L): CA 58.700 58.700 57.892 0.808 RESID 90 (L): CB 42.100 42.100 41.140 0.960 RESID 90 (L): H 6.880 6.880 6.819 0.061 RESID 91 (I): N 118.800 118.800 116.813 1.987 RESID 91 (I): HA 3.110 3.110 3.603 -0.493 RESID 91 (I): C 177.700 177.700 178.466 -0.766 RESID 91 (I): CA 61.400 61.400 62.821 -1.421 RESID 91 (I): CB 35.400 35.400 35.863 -0.463 RESID 91 (I): H 7.880 7.880 7.507 0.373 RESID 92 (G): N 103.900 103.900 108.726 -4.826 RESID 92 (G): C 176.400 176.400 175.969 0.431 RESID 92 (G): CA 46.800 46.800 47.025 -0.225 RESID 92 (G): H 7.570 7.570 7.749 -0.179 RESID 93 (L): N 123.200 123.200 121.619 1.581 RESID 93 (L): HA 4.080 4.080 3.899 0.181 RESID 93 (L): C 179.100 179.100 179.163 -0.063 RESID 93 (L): CA 57.400 57.400 57.554 -0.154 RESID 93 (L): CB 40.800 40.800 41.861 -1.061 RESID 93 (L): H 7.360 7.360 7.841 -0.481 RESID 94 (Y): N 114.000 114.000 116.236 -2.236 RESID 94 (Y): HA 4.230 4.230 4.380 -0.150 RESID 94 (Y): C 175.600 175.600 177.607 -2.007 RESID 94 (Y): CA 60.200 60.200 59.270 0.930 RESID 94 (Y): CB 36.600 36.600 37.146 -0.546 RESID 94 (Y): H 7.380 7.380 7.931 -0.551 RESID 95 (A): N 123.100 123.100 121.154 1.946 RESID 95 (A): HA 4.360 4.360 3.933 0.427 RESID 95 (A): C 177.300 177.300 177.533 -0.233 RESID 95 (A): CA 53.900 53.900 53.226 0.674 RESID 95 (A): CB 19.000 19.000 18.775 0.225 RESID 95 (A): H 7.330 7.330 7.727 -0.397 RESID 96 (Q): N 116.500 116.500 118.658 -2.158 RESID 96 (Q): HA 4.540 4.540 4.532 0.008 RESID 96 (Q): CA 53.000 53.000 52.658 0.342 RESID 96 (Q): CB 28.600 28.600 28.652 -0.052 RESID 96 (Q): H 7.620 7.620 7.425 0.195 RESID 97 (P): HA 4.240 4.240 4.372 -0.132 RESID 97 (P): C 176.800 176.800 176.831 -0.031 RESID 97 (P): CA 62.800 62.800 61.971 0.829 RESID 97 (P): CB 32.800 32.800 32.330 0.470 RESID 98 (N): N 114.900 114.900 117.303 -2.403 RESID 98 (N): HA 4.480 4.480 4.299 0.181 RESID 98 (N): C 175.100 175.100 174.115 0.985 RESID 98 (N): CA 54.300 54.300 54.253 0.047 RESID 98 (N): CB 36.900 36.900 37.536 -0.636 RESID 98 (N): H 8.960 8.960 8.727 0.233 RESID 99 (Q): N 115.400 115.400 118.126 -2.726 RESID 99 (Q): HA 4.500 4.500 4.535 -0.035 RESID 99 (Q): C 176.100 176.100 175.443 0.657 RESID 99 (Q): CA 54.300 54.300 55.702 -1.402 RESID 99 (Q): CB 29.600 29.600 30.379 -0.779 RESID 99 (Q): H 8.610 8.610 8.555 0.055 RESID 100 (G): N 107.400 107.400 107.407 -0.007 RESID 100 (G): C 174.600 174.600 173.537 1.063 RESID 100 (G): CA 45.400 45.400 45.470 -0.070 RESID 100 (G): H 8.460 8.460 8.093 0.367 RESID 101 (L): N 118.400 118.400 120.436 -2.036 RESID 101 (L): HA 4.380 4.380 4.406 -0.026 RESID 101 (L): C 178.000 178.000 178.781 -0.781 RESID 101 (L): CA 52.900 52.900 53.866 -0.966 RESID 101 (L): CB 42.400 42.400 42.517 -0.117 RESID 101 (L): H 8.020 8.020 7.517 0.503 RESID 102 (V): N 114.700 114.700 117.886 -3.186 RESID 102 (V): HA 3.590 3.590 3.971 -0.381 RESID 102 (V): C 173.600 173.600 175.801 -2.201 RESID 102 (V): CA 63.600 63.600 64.221 -0.621 RESID 102 (V): CB 31.100 31.100 32.022 -0.921 RESID 102 (V): H 7.260 7.260 8.507 -1.247 RESID 103 (C): N 112.400 112.400 113.631 -1.231 RESID 103 (C): HA 4.240 4.240 4.393 -0.153 RESID 103 (C): C 170.600 170.600 173.175 -2.575 RESID 103 (C): CA 56.100 56.100 56.491 -0.391 RESID 103 (C): CB 29.600 29.600 29.736 -0.136 RESID 103 (C): H 6.920 6.920 7.550 -0.630 RESID 104 (A): N 119.600 119.600 122.441 -2.841 RESID 104 (A): HA 4.210 4.210 4.121 0.089 RESID 104 (A): C 176.300 176.300 177.433 -1.133 RESID 104 (A): CA 51.600 51.600 51.856 -0.256 RESID 104 (A): CB 19.400 19.400 19.443 -0.043 RESID 104 (A): H 7.840 7.840 7.983 -0.143 RESID 105 (L): N 117.100 117.100 122.428 -5.328 RESID 105 (L): HA 3.780 3.780 3.616 0.164 RESID 105 (L): C 175.400 175.400 176.336 -0.936 RESID 105 (L): CA 53.600 53.600 55.038 -1.438 RESID 105 (L): CB 37.400 37.400 39.468 -2.068 RESID 105 (L): H 7.610 7.610 7.936 -0.326 RESID 106 (L): N 124.700 124.700 128.280 -3.580 RESID 106 (L): HA 4.600 4.600 4.707 -0.107 RESID 106 (L): C 177.600 177.600 176.130 1.470 RESID 106 (L): CA 56.300 56.300 56.155 0.145 RESID 106 (L): CB 46.000 46.000 44.635 1.365 RESID 106 (L): H 8.160 8.160 8.002 0.158 RESID 107 (L): N 121.400 121.400 121.957 -0.557 RESID 107 (L): HA 5.110 5.110 5.012 0.098 RESID 107 (L): CA 51.700 51.700 51.795 -0.095 RESID 107 (L): CB 44.600 44.600 44.289 0.311 RESID 107 (L): H 7.930 7.930 8.287 -0.357 RESID 108 (P): HA 3.430 3.430 4.611 -1.181 RESID 108 (P): C 176.500 176.500 176.386 0.114 RESID 108 (P): CA 62.400 62.400 61.401 0.999 RESID 108 (P): CB 32.800 32.800 31.758 1.042 N HA C CA CB H RESID 11 (M): 3.348 -0.044 2.371 -3.251 -0.184 -0.337 RESID 12 (S): 5.054 -0.386 1.056 3.567 -2.228 0.584 RESID 13 (W): -6.239 0.166 0.507 -2.559 0.402 -1.329 RESID 14 (Y): -1.382 0.834 -0.134 -1.150 0.527 0.093 RESID 15 (H): -2.271 -0.155 -1.460 -1.941 0.363 0.125 RESID 16 (R): 0.066 0.322 0.585 -1.749 -0.010 -0.161 RESID 17 (D): 1.908 -0.253 -0.024 1.529 -1.074 1.112 RESID 18 (L): -3.935 -0.033 0.709 0.121 1.314 -1.048 RESID 19 (S): 13.846 0.236 -0.710 -1.005 1.720 0.772 RESID 20 (R): -3.278 -0.202 0.600 0.724 -0.366 0.436 RESID 21 (A): -1.316 0.025 1.372 0.202 0.353 0.344 RESID 22 (A): 0.356 0.122 1.529 0.548 0.742 -0.465 RESID 23 (A): -1.012 -0.027 -0.310 -0.114 0.892 0.414 RESID 24 (E): -3.431 -0.224 0.145 1.071 -1.194 -0.130 RESID 25 (E): 0.532 -0.025 -0.447 0.352 -0.219 -0.087 RESID 26 (L): -1.258 -0.152 1.499 0.382 0.529 0.035 RESID 27 (L): -0.192 0.018 -1.214 -0.058 0.723 -0.195 RESID 28 (A): -1.625 -0.224 1.429 0.204 -0.794 0.397 RESID 29 (R): -2.831 -0.135 -0.014 -0.082 0.020 -0.726 RESID 30 (A): 1.787 -0.234 2.741 1.703 -0.652 -0.318 RESID 31 (G): -3.107 ----- -0.297 3.296 ----- -0.202 RESID 32 (R): 1.464 0.363 2.370 -2.386 3.046 -1.320 RESID 33 (D): 10.249 0.075 0.766 1.040 -2.200 1.343 RESID 34 (G): -2.621 ----- 1.067 -0.224 ----- 0.943 RESID 35 (S): 2.958 0.185 -0.766 1.754 -0.809 0.018 RESID 36 (F): 3.710 0.190 -2.165 0.136 1.520 -0.084 RESID 37 (L): -3.421 -0.081 0.394 0.313 -0.224 0.100 RESID 38 (V): 1.288 0.141 -1.907 0.243 0.499 1.515 RESID 39 (R): 2.633 0.337 0.548 -1.695 0.819 -0.025 RESID 40 (D): 2.359 -0.196 0.219 2.288 -1.869 0.840 RESID 41 (S): -4.780 -0.205 0.816 -0.948 0.177 -0.229 RESID 42 (E): 5.053 0.034 0.326 0.426 -0.436 0.740 RESID 43 (S): -0.706 0.037 0.194 0.702 0.636 0.140 RESID 44 (V): 1.638 -0.139 -0.131 0.565 2.114 -0.206 RESID 45 (A): 1.253 0.001 0.153 1.122 -0.918 -0.058 RESID 46 (G): 0.259 ----- -2.194 0.727 ----- 0.012 RESID 47 (A): -4.986 0.452 1.876 -1.094 0.637 0.088 RESID 48 (F): -0.106 -0.156 -0.118 -0.072 -0.069 1.159 RESID 49 (A): 4.946 -0.034 -0.104 0.843 -2.413 0.590 RESID 50 (L): 4.009 -0.303 -0.784 -0.060 -1.667 0.839 RESID 51 (C): -1.333 0.136 0.047 0.576 1.817 0.229 RESID 52 (V): -6.270 0.231 -0.144 -0.939 1.717 0.526 RESID 53 (L): 0.116 -0.341 1.080 0.831 1.391 0.681 RESID 54 (Y): -1.250 -0.136 0.649 1.616 -0.394 0.614 RESID 55 (Q): 1.983 0.071 0.951 -0.009 -1.655 1.018 RESID 56 (K): -5.170 -0.476 -0.281 0.520 -0.863 0.501 RESID 57 (H): -0.080 0.117 -0.367 -0.172 0.312 0.074 RESID 58 (V): -2.253 -0.570 0.261 1.648 0.550 -0.006 RESID 59 (H): 3.421 -0.367 0.620 1.349 -1.203 1.388 RESID 60 (T): -2.555 0.326 -0.068 0.258 0.468 0.274 RESID 61 (Y): 0.403 0.008 -0.520 -0.671 1.847 0.777 RESID 62 (R): 0.694 0.106 -0.883 -0.199 0.126 0.440 RESID 63 (I): 3.135 0.030 0.521 -0.203 -0.925 0.734 RESID 64 (L): -2.275 0.253 ----- -0.436 1.051 0.193 RESID 65 (P): ----- 0.044 0.642 0.623 0.799 ----- RESID 66 (D): -0.995 0.275 0.028 -1.149 1.295 0.457 RESID 67 (G): -1.257 ----- 0.915 -0.129 ----- -0.347 RESID 68 (E): -1.962 -0.081 -0.334 0.075 -1.564 0.195 RESID 69 (D): -3.864 -0.164 0.989 1.368 -1.445 -0.162 RESID 70 (F): -1.279 0.243 1.620 0.751 0.415 0.256 RESID 71 (L): -2.920 0.332 0.750 0.137 3.620 1.020 RESID 72 (A): -5.791 0.164 0.941 1.260 1.524 0.088 RESID 73 (V): 0.783 0.110 -0.462 0.711 0.193 1.361 RESID 74 (Q): 2.687 -0.068 0.595 -0.312 -0.441 0.169 RESID 75 (T): 1.070 0.049 -0.222 -0.266 0.049 -0.034 RESID 76 (S): -1.405 0.566 -0.689 -1.961 2.045 -0.167 RESID 77 (Q): 0.104 0.227 1.020 -0.334 0.615 -0.187 RESID 78 (G): 3.582 ----- -0.065 0.773 ----- 0.589 RESID 79 (V): -0.745 -0.026 ----- 0.124 0.548 -0.145 RESID 80 (P): ----- 0.064 0.518 0.316 0.290 ----- RESID 81 (V): -0.394 0.144 -0.547 -0.114 0.642 0.207 RESID 82 (R): -3.055 -0.217 -1.035 1.137 1.688 -0.525 RESID 83 (R): -3.828 0.096 -0.506 -0.836 2.139 -0.659 RESID 84 (F): -2.878 -0.041 0.656 1.629 3.684 0.830 RESID 85 (Q): -0.928 -0.380 0.095 2.632 -0.450 0.664 RESID 86 (T): -9.946 0.266 0.071 -1.846 2.863 -0.661 RESID 87 (L): -5.557 0.090 1.121 0.169 0.680 0.326 RESID 88 (G): -0.623 ----- 0.880 0.402 ----- 0.739 RESID 89 (E): -0.091 -0.080 -0.858 0.444 1.618 0.072 RESID 90 (L): 0.970 -1.373 -1.154 0.808 0.960 0.061 RESID 91 (I): 1.987 -0.493 -0.766 -1.421 -0.463 0.373 RESID 92 (G): -4.826 ----- 0.431 -0.225 ----- -0.179 RESID 93 (L): 1.581 0.181 -0.063 -0.154 -1.061 -0.481 RESID 94 (Y): -2.236 -0.150 -2.007 0.930 -0.546 -0.551 RESID 95 (A): 1.946 0.427 -0.233 0.674 0.225 -0.397 RESID 96 (Q): -2.158 0.008 ----- 0.342 -0.052 0.195 RESID 97 (P): ----- -0.132 -0.031 0.829 0.470 ----- RESID 98 (N): -2.403 0.181 0.985 0.047 -0.636 0.233 RESID 99 (Q): -2.726 -0.035 0.657 -1.402 -0.779 0.055 RESID 100 (G): -0.007 ----- 1.063 -0.070 ----- 0.367 RESID 101 (L): -2.036 -0.026 -0.781 -0.966 -0.117 0.503 RESID 102 (V): -3.186 -0.381 -2.201 -0.621 -0.921 -1.247 RESID 103 (C): -1.231 -0.153 -2.575 -0.391 -0.136 -0.630 RESID 104 (A): -2.841 0.089 -1.133 -0.256 -0.043 -0.143 RESID 105 (L): -5.328 0.164 -0.936 -1.438 -2.068 -0.326 RESID 106 (L): -3.580 -0.107 1.470 0.145 1.365 0.158 RESID 107 (L): -0.557 0.098 ----- -0.095 0.311 -0.357 RESID 108 (P): ----- -1.181 0.114 0.999 1.042 ----- DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 94 Average Difference: 0.608 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 90 Average Difference: 0.017 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 95 Average Difference: -0.098 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 99 Average Difference: -0.108 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 91 Average Difference: -0.244 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 94 Average Difference: -0.158 +/- 0.579 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (H): C 175.000 175.000 176.522 -1.522 RESID 10 (H): CA 55.900 55.900 56.191 -0.291 RESID 10 (H): CB 29.900 29.900 30.478 -0.578 RESID 11 (M): N 120.400 120.400 117.317 3.083 RESID 11 (M): HA 4.000 4.000 4.295 -0.295 RESID 11 (M): C 177.500 177.500 175.734 1.766 RESID 11 (M): CA 54.100 54.100 56.666 -2.566 RESID 11 (M): CB 31.500 31.500 32.000 -0.500 RESID 11 (M): H 7.800 7.800 8.821 -1.021 RESID 12 (S): N 118.600 118.600 115.723 2.877 RESID 12 (S): HA 3.860 3.860 4.402 -0.542 RESID 12 (S): C 173.900 173.900 175.672 -1.772 RESID 12 (S): CA 61.200 61.200 61.116 0.084 RESID 12 (S): CB 62.500 62.500 63.802 -1.302 RESID 12 (S): H 8.520 8.520 7.972 0.548 RESID 13 (W): N 113.400 113.400 118.736 -5.336 RESID 13 (W): HA 4.890 4.890 4.282 0.608 RESID 13 (W): C 176.000 176.000 173.556 2.444 RESID 13 (W): CA 53.800 53.800 59.532 -5.732 RESID 13 (W): CB 30.100 30.100 28.935 1.165 RESID 13 (W): H 6.180 6.180 7.623 -1.443 RESID 14 (Y): N 123.200 123.200 122.197 1.003 RESID 14 (Y): HA 5.570 5.570 5.508 0.062 RESID 14 (Y): C 174.700 174.700 174.622 0.078 RESID 14 (Y): CA 56.000 56.000 56.048 -0.048 RESID 14 (Y): CB 37.900 37.900 39.314 -1.414 RESID 14 (Y): H 7.430 7.430 7.397 0.033 RESID 15 (H): N 126.900 126.900 127.505 -0.605 RESID 15 (H): HA 4.550 4.550 4.839 -0.289 RESID 15 (H): C 173.300 173.300 174.146 -0.846 RESID 15 (H): CA 53.100 53.100 54.941 -1.841 RESID 15 (H): CB 30.400 30.400 31.803 -1.403 RESID 15 (H): H 8.680 8.680 7.818 0.862 RESID 16 (R): N 122.500 122.500 125.266 -2.766 RESID 16 (R): HA 3.950 3.950 4.016 -0.066 RESID 16 (R): C 176.100 176.100 175.962 0.138 RESID 16 (R): CA 57.300 57.300 56.287 1.013 RESID 16 (R): CB 30.100 30.100 31.308 -1.208 RESID 16 (R): H 7.740 7.740 8.860 -1.120 RESID 17 (D): N 119.100 119.100 118.927 0.173 RESID 17 (D): HA 4.520 4.520 4.063 0.457 RESID 17 (D): C 174.900 174.900 174.057 0.843 RESID 17 (D): CA 54.800 54.800 55.005 -0.205 RESID 17 (D): CB 39.900 39.900 38.603 1.297 RESID 17 (D): H 8.900 8.900 8.318 0.582 RESID 18 (L): N 121.000 121.000 120.913 0.087 RESID 18 (L): HA 4.510 4.510 4.648 -0.138 RESID 18 (L): C 176.300 176.300 175.511 0.789 RESID 18 (L): CA 54.500 54.500 54.057 0.443 RESID 18 (L): CB 44.800 44.800 44.464 0.336 RESID 18 (L): H 7.280 7.280 7.386 -0.106 RESID 19 (S): N 123.400 123.400 119.704 3.696 RESID 19 (S): HA 4.440 4.440 4.454 -0.014 RESID 19 (S): C 173.900 173.900 175.711 -1.811 RESID 19 (S): CA 57.700 57.700 57.805 -0.105 RESID 19 (S): CB 65.200 65.200 63.970 1.230 RESID 19 (S): H 8.650 8.650 8.610 0.040 RESID 20 (R): N 121.700 121.700 124.915 -3.215 RESID 20 (R): HA 3.710 3.710 3.799 -0.089 RESID 20 (R): C 178.200 178.200 178.202 -0.002 RESID 20 (R): CA 60.600 60.600 60.823 -0.223 RESID 20 (R): CB 30.100 30.100 30.167 -0.067 RESID 20 (R): H 8.970 8.970 8.849 0.121 RESID 21 (A): N 119.900 119.900 121.516 -1.616 RESID 21 (A): HA 4.040 4.040 4.091 -0.051 RESID 21 (A): C 180.600 180.600 179.533 1.067 RESID 21 (A): CA 55.200 55.200 54.779 0.421 RESID 21 (A): CB 18.300 18.300 17.862 0.438 RESID 21 (A): H 8.670 8.670 8.491 0.179 RESID 22 (A): N 121.000 121.000 120.272 0.728 RESID 22 (A): HA 4.130 4.130 4.153 -0.023 RESID 22 (A): C 180.900 180.900 179.583 1.317 RESID 22 (A): CA 54.700 54.700 54.418 0.282 RESID 22 (A): CB 19.000 19.000 18.213 0.787 RESID 22 (A): H 7.890 7.890 8.325 -0.435 RESID 23 (A): N 121.700 121.700 121.876 -0.176 RESID 23 (A): HA 3.880 3.880 3.990 -0.110 RESID 23 (A): C 178.700 178.700 179.315 -0.615 RESID 23 (A): CA 55.100 55.100 54.787 0.313 RESID 23 (A): CB 19.200 19.200 18.226 0.974 RESID 23 (A): H 8.570 8.570 8.040 0.530 RESID 24 (E): N 116.500 116.500 119.734 -3.234 RESID 24 (E): HA 3.760 3.760 3.819 -0.059 RESID 24 (E): C 178.900 178.900 178.398 0.502 RESID 24 (E): CA 60.500 60.500 59.802 0.698 RESID 24 (E): CB 28.500 28.500 29.403 -0.903 RESID 24 (E): H 8.200 8.200 8.475 -0.275 RESID 25 (E): N 120.000 120.000 119.452 0.548 RESID 25 (E): HA 4.060 4.060 4.025 0.035 RESID 25 (E): C 178.400 178.400 178.814 -0.414 RESID 25 (E): CA 59.400 59.400 59.119 0.281 RESID 25 (E): CB 29.500 29.500 29.596 -0.096 RESID 25 (E): H 7.690 7.690 7.587 0.103 RESID 26 (L): N 120.200 120.200 121.149 -0.949 RESID 26 (L): HA 3.910 3.910 3.909 0.001 RESID 26 (L): C 180.200 180.200 178.522 1.678 RESID 26 (L): CA 58.200 58.200 57.927 0.273 RESID 26 (L): CB 42.400 42.400 41.734 0.666 RESID 26 (L): H 7.840 7.840 7.569 0.271 RESID 27 (L): N 117.800 117.800 118.568 -0.768 RESID 27 (L): HA 3.980 3.980 3.809 0.171 RESID 27 (L): C 177.800 177.800 178.984 -1.184 RESID 27 (L): CA 57.600 57.600 58.010 -0.409 RESID 27 (L): CB 41.900 41.900 41.167 0.733 RESID 27 (L): H 7.960 7.960 8.060 -0.100 RESID 28 (A): N 120.600 120.600 121.174 -0.574 RESID 28 (A): HA 3.900 3.900 3.996 -0.096 RESID 28 (A): C 180.900 180.900 178.775 2.125 RESID 28 (A): CA 55.200 55.200 54.886 0.314 RESID 28 (A): CB 17.900 17.900 18.312 -0.412 RESID 28 (A): H 8.160 8.160 7.986 0.174 RESID 29 (R): N 116.200 116.200 116.346 -0.146 RESID 29 (R): HA 3.960 3.960 4.235 -0.275 RESID 29 (R): C 178.000 178.000 177.831 0.169 RESID 29 (R): CA 58.600 58.600 57.913 0.687 RESID 29 (R): CB 30.300 30.300 30.766 -0.466 RESID 29 (R): H 7.760 7.760 7.818 -0.058 RESID 30 (A): N 123.200 123.200 120.506 2.694 RESID 30 (A): HA 4.200 4.200 4.418 -0.218 RESID 30 (A): C 182.000 182.000 178.650 3.350 RESID 30 (A): CA 54.900 54.900 53.352 1.548 RESID 30 (A): CB 18.700 18.700 18.911 -0.211 RESID 30 (A): H 7.580 7.580 7.797 -0.217 RESID 31 (G): N 102.400 102.400 105.684 -3.284 RESID 31 (G): C 174.800 174.800 174.876 -0.076 RESID 31 (G): CA 48.100 48.100 44.923 3.177 RESID 31 (G): H 7.690 7.690 7.840 -0.150 RESID 32 (R): N 121.100 121.100 119.428 1.672 RESID 32 (R): HA 4.460 4.460 3.904 0.556 RESID 32 (R): C 176.500 176.500 173.897 2.603 RESID 32 (R): CA 55.400 55.400 57.501 -2.101 RESID 32 (R): CB 32.600 32.600 29.488 3.111 RESID 32 (R): H 7.040 7.040 8.164 -1.124 RESID 33 (D): N 126.100 126.100 117.345 8.755 RESID 33 (D): HA 4.770 4.770 4.775 -0.005 RESID 33 (D): C 176.800 176.800 175.910 0.890 RESID 33 (D): CA 56.000 56.000 54.806 1.194 RESID 33 (D): CB 41.000 41.000 42.139 -1.139 RESID 33 (D): H 9.110 9.110 7.940 1.170 RESID 34 (G): N 109.400 109.400 114.208 -4.808 RESID 34 (G): C 175.800 175.800 174.608 1.192 RESID 34 (G): CA 46.000 46.000 45.837 0.162 RESID 34 (G): H 9.440 9.440 8.857 0.583 RESID 35 (S): N 120.400 120.400 117.829 2.571 RESID 35 (S): HA 5.990 5.990 5.435 0.555 RESID 35 (S): C 173.400 173.400 174.091 -0.691 RESID 35 (S): CA 59.800 59.800 58.329 1.471 RESID 35 (S): CB 63.700 63.700 63.248 0.452 RESID 35 (S): H 8.050 8.050 7.770 0.280 RESID 36 (F): N 122.000 122.000 122.045 -0.045 RESID 36 (F): HA 6.040 6.040 6.087 -0.047 RESID 36 (F): C 170.900 170.900 173.496 -2.596 RESID 36 (F): CA 56.300 56.300 55.322 0.978 RESID 36 (F): CB 44.400 44.400 43.240 1.160 RESID 36 (F): H 8.730 8.730 8.567 0.163 RESID 37 (L): N 112.500 112.500 114.337 -1.837 RESID 37 (L): HA 5.050 5.050 5.003 0.047 RESID 37 (L): C 175.100 175.100 174.339 0.761 RESID 37 (L): CA 54.500 54.500 53.929 0.571 RESID 37 (L): CB 45.200 45.200 45.728 -0.528 RESID 37 (L): H 9.000 9.000 8.613 0.387 RESID 38 (V): N 120.200 120.200 119.214 0.986 RESID 38 (V): HA 5.480 5.480 4.717 0.763 RESID 38 (V): C 173.600 173.600 174.459 -0.859 RESID 38 (V): CA 61.200 61.200 60.596 0.604 RESID 38 (V): CB 35.200 35.200 34.047 1.153 RESID 38 (V): H 9.830 9.830 8.046 1.784 RESID 39 (R): N 124.000 124.000 125.941 -1.941 RESID 39 (R): HA 5.520 5.520 4.686 0.834 RESID 39 (R): C 174.700 174.700 174.051 0.649 RESID 39 (R): CA 52.800 52.800 53.127 -0.327 RESID 39 (R): CB 34.200 34.200 33.370 0.830 RESID 39 (R): H 9.240 9.240 9.004 0.236 RESID 40 (D): N 122.800 122.800 121.029 1.771 RESID 40 (D): HA 4.950 4.950 4.883 0.067 RESID 40 (D): C 176.500 176.500 175.863 0.637 RESID 40 (D): CA 55.900 55.900 53.629 2.272 RESID 40 (D): CB 40.900 40.900 42.434 -1.534 RESID 40 (D): H 9.060 9.060 7.897 1.163 RESID 41 (S): N 113.600 113.600 121.274 -7.674 RESID 41 (S): HA 4.200 4.200 4.162 0.038 RESID 41 (S): C 175.700 175.700 175.119 0.581 RESID 41 (S): CA 58.400 58.400 59.465 -1.065 RESID 41 (S): CB 63.900 63.900 63.796 0.104 RESID 41 (S): H 7.870 7.870 7.888 -0.018 RESID 42 (E): N 127.200 127.200 120.819 6.381 RESID 42 (E): HA 4.390 4.390 4.163 0.227 RESID 42 (E): C 176.500 176.500 176.759 -0.259 RESID 42 (E): CA 57.700 57.700 57.413 0.287 RESID 42 (E): CB 29.500 29.500 30.003 -0.503 RESID 42 (E): H 9.600 9.600 8.472 1.128 RESID 43 (S): N 113.400 113.400 114.687 -1.287 RESID 43 (S): HA 4.590 4.590 4.562 0.028 RESID 43 (S): C 174.000 174.000 172.749 1.251 RESID 43 (S): CA 59.400 59.400 58.602 0.798 RESID 43 (S): CB 65.100 65.100 62.954 2.146 RESID 43 (S): H 8.110 8.110 7.852 0.258 RESID 44 (V): N 123.200 123.200 124.976 -1.776 RESID 44 (V): HA 4.140 4.140 4.242 -0.102 RESID 44 (V): C 174.800 174.800 175.068 -0.268 RESID 44 (V): CA 61.700 61.700 62.122 -0.422 RESID 44 (V): CB 33.700 33.700 33.523 0.177 RESID 44 (V): H 7.620 7.620 7.903 -0.283 RESID 45 (A): N 130.900 130.900 125.117 5.783 RESID 45 (A): HA 4.150 4.150 4.408 -0.258 RESID 45 (A): C 178.700 178.700 177.285 1.415 RESID 45 (A): CA 53.700 53.700 52.470 1.230 RESID 45 (A): CB 18.100 18.100 18.210 -0.110 RESID 45 (A): H 8.480 8.480 8.461 0.019 RESID 46 (G): N 111.400 111.400 106.438 4.962 RESID 46 (G): C 171.700 171.700 172.829 -1.129 RESID 46 (G): CA 45.400 45.400 44.642 0.759 RESID 46 (G): H 8.600 8.600 7.273 1.327 RESID 47 (A): N 117.600 117.600 125.362 -7.762 RESID 47 (A): HA 4.880 4.880 4.810 0.070 RESID 47 (A): C 177.200 177.200 175.263 1.937 RESID 47 (A): CA 49.800 49.800 51.237 -1.437 RESID 47 (A): CB 21.700 21.700 22.182 -0.482 RESID 47 (A): H 7.340 7.340 7.680 -0.340 RESID 48 (F): N 117.100 117.100 122.138 -5.038 RESID 48 (F): HA 5.370 5.370 5.181 0.189 RESID 48 (F): C 174.100 174.100 174.129 -0.029 RESID 48 (F): CA 56.500 56.500 56.541 -0.041 RESID 48 (F): CB 43.900 43.900 43.038 0.862 RESID 48 (F): H 9.160 9.160 8.680 0.480 RESID 49 (A): N 125.600 125.600 123.669 1.931 RESID 49 (A): HA 5.190 5.190 4.929 0.261 RESID 49 (A): C 174.900 174.900 175.246 -0.346 RESID 49 (A): CA 51.200 51.200 50.284 0.916 RESID 49 (A): CB 20.400 20.400 21.182 -0.782 RESID 49 (A): H 9.630 9.630 8.986 0.644 RESID 50 (L): N 127.100 127.100 125.705 1.395 RESID 50 (L): HA 5.070 5.070 5.670 -0.600 RESID 50 (L): C 174.500 174.500 175.505 -1.005 RESID 50 (L): CA 54.000 54.000 53.312 0.688 RESID 50 (L): CB 43.900 43.900 45.498 -1.598 RESID 50 (L): H 9.350 9.350 8.478 0.872 RESID 51 (C): N 127.300 127.300 125.850 1.450 RESID 51 (C): HA 5.410 5.410 5.745 -0.335 RESID 51 (C): C 173.000 173.000 173.516 -0.516 RESID 51 (C): CA 57.200 57.200 57.735 -0.535 RESID 51 (C): CB 30.400 30.400 31.641 -1.241 RESID 51 (C): H 9.300 9.300 8.645 0.655 RESID 52 (V): N 123.100 123.100 124.226 -1.126 RESID 52 (V): HA 5.160 5.160 4.831 0.329 RESID 52 (V): C 173.800 173.800 174.635 -0.835 RESID 52 (V): CA 59.900 59.900 61.977 -2.077 RESID 52 (V): CB 36.300 36.300 33.633 2.667 RESID 52 (V): H 9.460 9.460 8.738 0.722 RESID 53 (L): N 130.700 130.700 130.254 0.446 RESID 53 (L): HA 4.980 4.980 5.601 -0.621 RESID 53 (L): C 175.200 175.200 174.548 0.652 RESID 53 (L): CA 54.000 54.000 53.017 0.983 RESID 53 (L): CB 45.300 45.300 44.854 0.446 RESID 53 (L): H 9.320 9.320 8.869 0.451 RESID 54 (Y): N 125.700 125.700 126.651 -0.951 RESID 54 (Y): HA 4.910 4.910 4.730 0.180 RESID 54 (Y): C 175.400 175.400 174.272 1.128 RESID 54 (Y): CA 58.700 58.700 57.798 0.902 RESID 54 (Y): CB 41.700 41.700 40.092 1.608 RESID 54 (Y): H 9.260 9.260 8.839 0.421 RESID 55 (Q): N 129.900 129.900 127.423 2.477 RESID 55 (Q): HA 3.700 3.700 3.875 -0.175 RESID 55 (Q): C 175.900 175.900 175.113 0.787 RESID 55 (Q): CA 56.700 56.700 56.834 -0.134 RESID 55 (Q): CB 25.600 25.600 25.855 -0.255 RESID 55 (Q): H 9.750 9.750 8.399 1.351 RESID 56 (K): N 107.600 107.600 113.690 -6.090 RESID 56 (K): HA 3.440 3.440 3.894 -0.454 RESID 56 (K): C 174.800 174.800 175.386 -0.586 RESID 56 (K): CA 58.400 58.400 57.640 0.760 RESID 56 (K): CB 29.800 29.800 31.255 -1.454 RESID 56 (K): H 8.920 8.920 8.778 0.142 RESID 57 (H): N 118.200 118.200 118.692 -0.492 RESID 57 (H): HA 4.900 4.900 4.809 0.091 RESID 57 (H): C 173.400 173.400 173.365 0.035 RESID 57 (H): CA 54.300 54.300 54.835 -0.535 RESID 57 (H): CB 31.900 31.900 30.578 1.322 RESID 57 (H): H 7.980 7.980 7.382 0.598 RESID 58 (V): N 124.500 124.500 128.791 -4.291 RESID 58 (V): HA 4.340 4.340 4.602 -0.262 RESID 58 (V): C 175.700 175.700 174.785 0.915 RESID 58 (V): CA 63.100 63.100 61.569 1.531 RESID 58 (V): CB 32.000 32.000 32.447 -0.447 RESID 58 (V): H 8.800 8.800 8.440 0.360 RESID 59 (H): N 132.200 132.200 128.524 3.676 RESID 59 (H): HA 4.520 4.520 4.824 -0.304 RESID 59 (H): C 174.100 174.100 173.529 0.571 RESID 59 (H): CA 55.700 55.700 54.112 1.588 RESID 59 (H): CB 32.200 32.200 33.357 -1.157 RESID 59 (H): H 9.830 9.830 8.728 1.102 RESID 60 (T): N 119.300 119.300 116.423 2.877 RESID 60 (T): HA 5.280 5.280 5.064 0.216 RESID 60 (T): C 173.700 173.700 173.427 0.273 RESID 60 (T): CA 62.100 62.100 59.849 2.251 RESID 60 (T): CB 70.300 70.300 70.190 0.110 RESID 60 (T): H 8.420 8.420 7.823 0.597 RESID 61 (Y): N 127.000 127.000 123.165 3.835 RESID 61 (Y): HA 4.800 4.800 5.074 -0.274 RESID 61 (Y): C 175.000 175.000 175.397 -0.397 RESID 61 (Y): CA 56.500 56.500 56.243 0.257 RESID 61 (Y): CB 40.900 40.900 39.674 1.226 RESID 61 (Y): H 9.810 9.810 9.009 0.801 RESID 62 (R): N 124.200 124.200 123.805 0.395 RESID 62 (R): HA 4.710 4.710 4.645 0.065 RESID 62 (R): C 175.000 175.000 175.659 -0.659 RESID 62 (R): CA 56.900 56.900 55.500 1.400 RESID 62 (R): CB 31.500 31.500 29.283 2.217 RESID 62 (R): H 9.240 9.240 8.677 0.563 RESID 63 (I): N 124.100 124.100 126.335 -2.235 RESID 63 (I): HA 4.760 4.760 4.622 0.138 RESID 63 (I): C 174.900 174.900 175.474 -0.574 RESID 63 (I): CA 60.500 60.500 61.783 -1.283 RESID 63 (I): CB 39.600 39.600 38.183 1.417 RESID 63 (I): H 8.810 8.810 8.110 0.700 RESID 64 (L): N 126.200 126.200 123.171 3.029 RESID 64 (L): HA 5.200 5.200 5.100 0.100 RESID 64 (L): CA 51.600 51.600 51.503 0.097 RESID 64 (L): CB 44.200 44.200 41.822 2.378 RESID 64 (L): H 8.660 8.660 8.130 0.530 RESID 65 (P): HA 5.230 5.230 4.289 0.941 RESID 65 (P): C 177.000 177.000 177.480 -0.480 RESID 65 (P): CA 62.500 62.500 64.734 -2.234 RESID 65 (P): CB 32.300 32.300 32.298 0.002 RESID 66 (D): N 124.500 124.500 115.941 8.559 RESID 66 (D): HA 4.900 4.900 4.294 0.606 RESID 66 (D): C 177.200 177.200 177.057 0.143 RESID 66 (D): CA 52.600 52.600 55.664 -3.064 RESID 66 (D): CB 43.000 43.000 39.262 3.738 RESID 66 (D): H 8.650 8.650 8.387 0.263 RESID 67 (G): N 108.300 108.300 108.578 -0.278 RESID 67 (G): C 174.700 174.700 175.239 -0.539 RESID 67 (G): CA 45.900 45.900 45.213 0.687 RESID 67 (G): H 8.420 8.420 8.028 0.392 RESID 68 (E): N 120.300 120.300 117.598 2.702 RESID 68 (E): HA 4.340 4.340 3.804 0.536 RESID 68 (E): C 176.100 176.100 176.074 0.026 RESID 68 (E): CA 56.800 56.800 58.700 -1.900 RESID 68 (E): CB 30.300 30.300 28.054 2.246 RESID 68 (E): H 8.580 8.580 8.454 0.126 RESID 69 (D): N 115.000 115.000 119.585 -4.585 RESID 69 (D): HA 4.520 4.520 4.574 -0.054 RESID 69 (D): C 175.500 175.500 175.479 0.021 RESID 69 (D): CA 55.900 55.900 56.132 -0.232 RESID 69 (D): CB 40.600 40.600 41.730 -1.130 RESID 69 (D): H 8.360 8.360 8.128 0.232 RESID 70 (F): N 117.200 117.200 114.197 3.003 RESID 70 (F): HA 4.990 4.990 5.198 -0.208 RESID 70 (F): C 175.700 175.700 174.401 1.299 RESID 70 (F): CA 57.600 57.600 54.449 3.151 RESID 70 (F): CB 41.700 41.700 40.978 0.722 RESID 70 (F): H 8.120 8.120 7.522 0.598 RESID 71 (L): N 120.900 120.900 118.636 2.264 RESID 71 (L): HA 4.950 4.950 4.793 0.157 RESID 71 (L): C 175.900 175.900 175.340 0.560 RESID 71 (L): CA 53.900 53.900 53.631 0.269 RESID 71 (L): CB 45.700 45.700 42.637 3.063 RESID 71 (L): H 9.330 9.330 8.580 0.750 RESID 72 (A): N 121.500 121.500 127.764 -6.264 RESID 72 (A): HA 5.210 5.210 4.993 0.217 RESID 72 (A): C 176.900 176.900 176.726 0.174 RESID 72 (A): CA 51.500 51.500 50.745 0.756 RESID 72 (A): CB 23.000 23.000 20.421 2.579 RESID 72 (A): H 8.670 8.670 8.310 0.360 RESID 73 (V): N 122.700 122.700 124.907 -2.207 RESID 73 (V): HA 4.580 4.580 4.273 0.307 RESID 73 (V): C 175.100 175.100 175.764 -0.664 RESID 73 (V): CA 61.800 61.800 61.940 -0.140 RESID 73 (V): CB 33.800 33.800 32.331 1.469 RESID 73 (V): H 9.310 9.310 8.146 1.164 RESID 74 (Q): N 128.600 128.600 129.035 -0.435 RESID 74 (Q): HA 4.710 4.710 4.583 0.127 RESID 74 (Q): C 175.900 175.900 176.313 -0.413 RESID 74 (Q): CA 55.100 55.100 55.407 -0.307 RESID 74 (Q): CB 29.700 29.700 27.356 2.344 RESID 74 (Q): H 9.090 9.090 9.060 0.030 RESID 75 (T): N 117.700 117.700 120.619 -2.919 RESID 75 (T): HA 4.490 4.490 4.407 0.083 RESID 75 (T): C 174.700 174.700 174.690 0.010 RESID 75 (T): CA 62.200 62.200 65.383 -3.183 RESID 75 (T): CB 69.800 69.800 69.282 0.518 RESID 75 (T): H 8.510 8.510 8.342 0.168 RESID 76 (S): N 115.300 115.300 114.223 1.077 RESID 76 (S): HA 4.540 4.540 4.783 -0.243 RESID 76 (S): C 174.200 174.200 173.214 0.986 RESID 76 (S): CA 58.600 58.600 57.670 0.930 RESID 76 (S): CB 64.200 64.200 65.373 -1.173 RESID 76 (S): H 8.250 8.250 8.272 -0.022 RESID 77 (Q): N 120.500 120.500 124.562 -4.062 RESID 77 (Q): HA 4.220 4.220 4.189 0.031 RESID 77 (Q): C 176.900 176.900 176.264 0.636 RESID 77 (Q): CA 57.300 57.300 57.363 -0.063 RESID 77 (Q): CB 28.900 28.900 27.838 1.062 RESID 77 (Q): H 8.510 8.510 8.865 -0.355 RESID 78 (G): N 110.300 110.300 110.838 -0.538 RESID 78 (G): C 173.800 173.800 173.913 -0.113 RESID 78 (G): CA 45.500 45.500 45.152 0.348 RESID 78 (G): H 8.610 8.610 8.474 0.136 RESID 79 (V): N 119.500 119.500 123.974 -4.474 RESID 79 (V): HA 4.550 4.550 4.454 0.096 RESID 79 (V): CA 59.500 59.500 59.782 -0.282 RESID 79 (V): CB 32.800 32.800 33.233 -0.434 RESID 79 (V): H 7.400 7.400 7.903 -0.503 RESID 80 (P): HA 4.420 4.420 4.304 0.116 RESID 80 (P): C 176.900 176.900 175.977 0.923 RESID 80 (P): CA 63.300 63.300 63.430 -0.130 RESID 80 (P): CB 32.300 32.300 29.991 2.309 RESID 81 (V): N 121.600 121.600 124.102 -2.502 RESID 81 (V): HA 4.040 4.040 3.763 0.277 RESID 81 (V): C 175.800 175.800 176.193 -0.393 RESID 81 (V): CA 63.000 63.000 63.894 -0.894 RESID 81 (V): CB 32.800 32.800 32.675 0.125 RESID 81 (V): H 8.390 8.390 7.954 0.436 RESID 82 (R): N 125.400 125.400 128.423 -3.023 RESID 82 (R): HA 4.450 4.450 4.569 -0.119 RESID 82 (R): C 173.900 173.900 174.756 -0.856 RESID 82 (R): CA 55.000 55.000 54.791 0.209 RESID 82 (R): CB 32.300 32.300 32.026 0.274 RESID 82 (R): H 8.170 8.170 8.448 -0.278 RESID 83 (R): N 121.200 121.200 122.296 -1.096 RESID 83 (R): HA 5.330 5.330 4.525 0.805 RESID 83 (R): C 175.600 175.600 175.233 0.367 RESID 83 (R): CA 54.500 54.500 55.578 -1.078 RESID 83 (R): CB 33.500 33.500 31.788 1.712 RESID 83 (R): H 8.060 8.060 8.341 -0.281 RESID 84 (F): N 118.600 118.600 120.211 -1.611 RESID 84 (F): HA 4.950 4.950 5.034 -0.084 RESID 84 (F): C 175.200 175.200 174.790 0.410 RESID 84 (F): CA 57.100 57.100 56.996 0.104 RESID 84 (F): CB 44.500 44.500 43.127 1.373 RESID 84 (F): H 9.320 9.320 8.460 0.860 RESID 85 (Q): N 120.800 120.800 118.720 2.080 RESID 85 (Q): HA 4.050 4.050 4.731 -0.681 RESID 85 (Q): C 176.000 176.000 175.380 0.620 RESID 85 (Q): CA 58.400 58.400 55.475 2.925 RESID 85 (Q): CB 30.300 30.300 32.220 -1.920 RESID 85 (Q): H 9.660 9.660 8.982 0.678 RESID 86 (T): N 103.000 103.000 115.387 -12.387 RESID 86 (T): HA 4.810 4.810 4.661 0.149 RESID 86 (T): C 174.500 174.500 174.381 0.119 RESID 86 (T): CA 58.700 58.700 61.403 -2.703 RESID 86 (T): CB 73.400 73.400 71.543 1.857 RESID 86 (T): H 7.260 7.260 7.990 -0.730 RESID 87 (L): N 122.200 122.200 125.987 -3.787 RESID 87 (L): HA 3.830 3.830 4.042 -0.212 RESID 87 (L): C 178.600 178.600 178.524 0.076 RESID 87 (L): CA 57.100 57.100 57.733 -0.633 RESID 87 (L): CB 42.400 42.400 41.843 0.557 RESID 87 (L): H 9.150 9.150 8.870 0.280 RESID 88 (G): N 105.200 105.200 105.578 -0.378 RESID 88 (G): C 176.900 176.900 176.080 0.820 RESID 88 (G): CA 47.400 47.400 46.894 0.506 RESID 88 (G): H 8.870 8.870 8.725 0.145 RESID 89 (E): N 122.000 122.000 122.282 -0.282 RESID 89 (E): HA 3.930 3.930 4.181 -0.251 RESID 89 (E): C 177.600 177.600 178.588 -0.988 RESID 89 (E): CA 58.900 58.900 58.455 0.445 RESID 89 (E): CB 31.000 31.000 29.617 1.383 RESID 89 (E): H 7.670 7.670 7.564 0.106 RESID 90 (L): N 122.300 122.300 121.635 0.665 RESID 90 (L): HA 2.430 2.430 2.990 -0.560 RESID 90 (L): C 177.200 177.200 178.085 -0.885 RESID 90 (L): CA 58.700 58.700 57.858 0.841 RESID 90 (L): CB 42.100 42.100 41.374 0.726 RESID 90 (L): H 6.880 6.880 7.364 -0.484 RESID 91 (I): N 118.800 118.800 117.007 1.793 RESID 91 (I): HA 3.110 3.110 3.665 -0.555 RESID 91 (I): C 177.700 177.700 178.534 -0.834 RESID 91 (I): CA 61.400 61.400 63.290 -1.890 RESID 91 (I): CB 35.400 35.400 36.057 -0.657 RESID 91 (I): H 7.880 7.880 7.958 -0.078 RESID 92 (G): N 103.900 103.900 108.956 -5.056 RESID 92 (G): C 176.400 176.400 175.885 0.515 RESID 92 (G): CA 46.800 46.800 47.176 -0.376 RESID 92 (G): H 7.570 7.570 7.826 -0.256 RESID 93 (L): N 123.200 123.200 121.296 1.904 RESID 93 (L): HA 4.080 4.080 4.415 -0.335 RESID 93 (L): C 179.100 179.100 179.495 -0.395 RESID 93 (L): CA 57.400 57.400 57.608 -0.208 RESID 93 (L): CB 40.800 40.800 42.218 -1.417 RESID 93 (L): H 7.360 7.360 8.012 -0.652 RESID 94 (Y): N 114.000 114.000 118.281 -4.281 RESID 94 (Y): HA 4.230 4.230 4.501 -0.271 RESID 94 (Y): C 175.600 175.600 177.935 -2.335 RESID 94 (Y): CA 60.200 60.200 60.100 0.100 RESID 94 (Y): CB 36.600 36.600 37.437 -0.837 RESID 94 (Y): H 7.380 7.380 8.208 -0.828 RESID 95 (A): N 123.100 123.100 120.576 2.524 RESID 95 (A): HA 4.360 4.360 3.970 0.390 RESID 95 (A): C 177.300 177.300 177.844 -0.544 RESID 95 (A): CA 53.900 53.900 53.182 0.718 RESID 95 (A): CB 19.000 19.000 18.422 0.578 RESID 95 (A): H 7.330 7.330 7.361 -0.031 RESID 96 (Q): N 116.500 116.500 119.754 -3.254 RESID 96 (Q): HA 4.540 4.540 4.506 0.034 RESID 96 (Q): CA 53.000 53.000 53.603 -0.603 RESID 96 (Q): CB 28.600 28.600 28.582 0.018 RESID 96 (Q): H 7.620 7.620 7.338 0.282 RESID 97 (P): HA 4.240 4.240 4.242 -0.002 RESID 97 (P): C 176.800 176.800 177.256 -0.456 RESID 97 (P): CA 62.800 62.800 62.508 0.292 RESID 97 (P): CB 32.800 32.800 32.384 0.416 RESID 98 (N): N 114.900 114.900 117.234 -2.334 RESID 98 (N): HA 4.480 4.480 4.317 0.163 RESID 98 (N): C 175.100 175.100 174.419 0.681 RESID 98 (N): CA 54.300 54.300 54.420 -0.121 RESID 98 (N): CB 36.900 36.900 36.679 0.221 RESID 98 (N): H 8.960 8.960 8.795 0.165 RESID 99 (Q): N 115.400 115.400 117.062 -1.662 RESID 99 (Q): HA 4.500 4.500 4.498 0.002 RESID 99 (Q): C 176.100 176.100 176.115 -0.015 RESID 99 (Q): CA 54.300 54.300 55.953 -1.653 RESID 99 (Q): CB 29.600 29.600 29.948 -0.348 RESID 99 (Q): H 8.610 8.610 8.328 0.282 RESID 100 (G): N 107.400 107.400 107.542 -0.142 RESID 100 (G): C 174.600 174.600 173.449 1.151 RESID 100 (G): CA 45.400 45.400 45.064 0.336 RESID 100 (G): H 8.460 8.460 7.805 0.655 RESID 101 (L): N 118.400 118.400 123.132 -4.732 RESID 101 (L): HA 4.380 4.380 4.693 -0.313 RESID 101 (L): C 178.000 178.000 178.624 -0.624 RESID 101 (L): CA 52.900 52.900 53.500 -0.600 RESID 101 (L): CB 42.400 42.400 41.203 1.198 RESID 101 (L): H 8.020 8.020 7.893 0.127 RESID 102 (V): N 114.700 114.700 123.240 -8.540 RESID 102 (V): HA 3.590 3.590 3.622 -0.032 RESID 102 (V): C 173.600 173.600 175.962 -2.362 RESID 102 (V): CA 63.600 63.600 64.934 -1.334 RESID 102 (V): CB 31.100 31.100 31.609 -0.509 RESID 102 (V): H 7.260 7.260 8.985 -1.725 RESID 103 (C): N 112.400 112.400 115.700 -3.300 RESID 103 (C): HA 4.240 4.240 4.253 -0.013 RESID 103 (C): C 170.600 170.600 174.561 -3.961 RESID 103 (C): CA 56.100 56.100 57.369 -1.269 RESID 103 (C): CB 29.600 29.600 27.881 1.719 RESID 103 (C): H 6.920 6.920 7.635 -0.715 RESID 104 (A): N 119.600 119.600 122.157 -2.557 RESID 104 (A): HA 4.210 4.210 3.914 0.296 RESID 104 (A): C 176.300 176.300 176.362 -0.062 RESID 104 (A): CA 51.600 51.600 52.953 -1.353 RESID 104 (A): CB 19.400 19.400 17.847 1.553 RESID 104 (A): H 7.840 7.840 7.240 0.600 RESID 105 (L): N 117.100 117.100 120.947 -3.847 RESID 105 (L): HA 3.780 3.780 3.833 -0.053 RESID 105 (L): C 175.400 175.400 177.297 -1.897 RESID 105 (L): CA 53.600 53.600 54.871 -1.271 RESID 105 (L): CB 37.400 37.400 39.810 -2.410 RESID 105 (L): H 7.610 7.610 8.344 -0.734 RESID 106 (L): N 124.700 124.700 128.278 -3.578 RESID 106 (L): HA 4.600 4.600 4.384 0.216 RESID 106 (L): C 177.600 177.600 176.700 0.900 RESID 106 (L): CA 56.300 56.300 56.594 -0.294 RESID 106 (L): CB 46.000 46.000 43.565 2.435 RESID 106 (L): H 8.160 8.160 8.522 -0.362 RESID 107 (L): N 121.400 121.400 112.778 8.622 RESID 107 (L): HA 5.110 5.110 5.108 0.002 RESID 107 (L): CA 51.700 51.700 52.005 -0.305 RESID 107 (L): CB 44.600 44.600 44.523 0.077 RESID 107 (L): H 7.930 7.930 8.134 -0.204 RESID 108 (P): HA 3.430 3.430 4.593 -1.163 RESID 108 (P): C 176.500 176.500 176.824 -0.324 RESID 108 (P): CA 62.400 62.400 61.827 0.573 RESID 108 (P): CB 32.800 32.800 32.155 0.645 N HA C CA CB H RESID 11 (M): 3.083 -0.295 1.766 -2.566 -0.500 -1.021 RESID 12 (S): 2.877 -0.542 -1.772 0.084 -1.302 0.548 RESID 13 (W): -5.336 0.608 2.444 -5.732 1.165 -1.443 RESID 14 (Y): 1.003 0.062 0.078 -0.048 -1.414 0.033 RESID 15 (H): -0.605 -0.289 -0.846 -1.841 -1.403 0.862 RESID 16 (R): -2.766 -0.066 0.138 1.013 -1.208 -1.120 RESID 17 (D): 0.173 0.457 0.843 -0.205 1.297 0.582 RESID 18 (L): 0.087 -0.138 0.789 0.443 0.336 -0.106 RESID 19 (S): 3.696 -0.014 -1.811 -0.105 1.230 0.040 RESID 20 (R): -3.215 -0.089 -0.002 -0.223 -0.067 0.121 RESID 21 (A): -1.616 -0.051 1.067 0.421 0.438 0.179 RESID 22 (A): 0.728 -0.023 1.317 0.282 0.787 -0.435 RESID 23 (A): -0.176 -0.110 -0.615 0.313 0.974 0.530 RESID 24 (E): -3.234 -0.059 0.502 0.698 -0.903 -0.275 RESID 25 (E): 0.548 0.035 -0.414 0.281 -0.096 0.103 RESID 26 (L): -0.949 0.001 1.678 0.273 0.666 0.271 RESID 27 (L): -0.768 0.171 -1.184 -0.409 0.733 -0.100 RESID 28 (A): -0.574 -0.096 2.125 0.314 -0.412 0.174 RESID 29 (R): -0.146 -0.275 0.169 0.687 -0.466 -0.058 RESID 30 (A): 2.694 -0.218 3.350 1.548 -0.211 -0.217 RESID 31 (G): -3.284 ----- -0.076 3.177 ----- -0.150 RESID 32 (R): 1.672 0.556 2.603 -2.101 3.111 -1.124 RESID 33 (D): 8.755 -0.005 0.890 1.194 -1.139 1.170 RESID 34 (G): -4.808 ----- 1.192 0.162 ----- 0.583 RESID 35 (S): 2.571 0.555 -0.691 1.471 0.452 0.280 RESID 36 (F): -0.045 -0.047 -2.596 0.978 1.160 0.163 RESID 37 (L): -1.837 0.047 0.761 0.571 -0.528 0.387 RESID 38 (V): 0.986 0.763 -0.859 0.604 1.153 1.784 RESID 39 (R): -1.941 0.834 0.649 -0.327 0.830 0.236 RESID 40 (D): 1.771 0.067 0.637 2.272 -1.534 1.163 RESID 41 (S): -7.674 0.038 0.581 -1.065 0.104 -0.018 RESID 42 (E): 6.381 0.227 -0.259 0.287 -0.503 1.128 RESID 43 (S): -1.287 0.028 1.251 0.798 2.146 0.258 RESID 44 (V): -1.776 -0.102 -0.268 -0.422 0.177 -0.283 RESID 45 (A): 5.783 -0.258 1.415 1.230 -0.110 0.019 RESID 46 (G): 4.962 ----- -1.129 0.759 ----- 1.327 RESID 47 (A): -7.762 0.070 1.937 -1.437 -0.482 -0.340 RESID 48 (F): -5.038 0.189 -0.029 -0.041 0.862 0.480 RESID 49 (A): 1.931 0.261 -0.346 0.916 -0.782 0.644 RESID 50 (L): 1.395 -0.600 -1.005 0.688 -1.598 0.872 RESID 51 (C): 1.450 -0.335 -0.516 -0.535 -1.241 0.655 RESID 52 (V): -1.126 0.329 -0.835 -2.077 2.667 0.722 RESID 53 (L): 0.446 -0.621 0.652 0.983 0.446 0.451 RESID 54 (Y): -0.951 0.180 1.128 0.902 1.608 0.421 RESID 55 (Q): 2.477 -0.175 0.787 -0.134 -0.255 1.351 RESID 56 (K): -6.090 -0.454 -0.586 0.760 -1.454 0.142 RESID 57 (H): -0.492 0.091 0.035 -0.535 1.322 0.598 RESID 58 (V): -4.291 -0.262 0.915 1.531 -0.447 0.360 RESID 59 (H): 3.676 -0.304 0.571 1.588 -1.157 1.102 RESID 60 (T): 2.877 0.216 0.273 2.251 0.110 0.597 RESID 61 (Y): 3.835 -0.274 -0.397 0.257 1.226 0.801 RESID 62 (R): 0.395 0.065 -0.659 1.400 2.217 0.563 RESID 63 (I): -2.235 0.138 -0.574 -1.283 1.417 0.700 RESID 64 (L): 3.029 0.100 ----- 0.097 2.378 0.530 RESID 65 (P): ----- 0.941 -0.480 -2.234 0.002 ----- RESID 66 (D): 8.559 0.606 0.143 -3.064 3.738 0.263 RESID 67 (G): -0.278 ----- -0.539 0.687 ----- 0.392 RESID 68 (E): 2.702 0.536 0.026 -1.900 2.246 0.126 RESID 69 (D): -4.585 -0.054 0.021 -0.232 -1.130 0.232 RESID 70 (F): 3.003 -0.208 1.299 3.151 0.722 0.598 RESID 71 (L): 2.264 0.157 0.560 0.269 3.063 0.750 RESID 72 (A): -6.264 0.217 0.174 0.756 2.579 0.360 RESID 73 (V): -2.207 0.307 -0.664 -0.140 1.469 1.164 RESID 74 (Q): -0.435 0.127 -0.413 -0.307 2.344 0.030 RESID 75 (T): -2.919 0.083 0.010 -3.183 0.518 0.168 RESID 76 (S): 1.077 -0.243 0.986 0.930 -1.173 -0.022 RESID 77 (Q): -4.062 0.031 0.636 -0.063 1.062 -0.355 RESID 78 (G): -0.538 ----- -0.113 0.348 ----- 0.136 RESID 79 (V): -4.474 0.096 ----- -0.282 -0.434 -0.503 RESID 80 (P): ----- 0.116 0.923 -0.130 2.309 ----- RESID 81 (V): -2.502 0.277 -0.393 -0.894 0.125 0.436 RESID 82 (R): -3.023 -0.119 -0.856 0.209 0.274 -0.278 RESID 83 (R): -1.096 0.805 0.367 -1.078 1.712 -0.281 RESID 84 (F): -1.611 -0.084 0.410 0.104 1.373 0.860 RESID 85 (Q): 2.080 -0.681 0.620 2.925 -1.920 0.678 RESID 86 (T): -12.387 0.149 0.119 -2.703 1.857 -0.730 RESID 87 (L): -3.787 -0.212 0.076 -0.633 0.557 0.280 RESID 88 (G): -0.378 ----- 0.820 0.506 ----- 0.145 RESID 89 (E): -0.282 -0.251 -0.988 0.445 1.383 0.106 RESID 90 (L): 0.665 -0.560 -0.885 0.841 0.726 -0.484 RESID 91 (I): 1.793 -0.555 -0.834 -1.890 -0.657 -0.078 RESID 92 (G): -5.056 ----- 0.515 -0.376 ----- -0.256 RESID 93 (L): 1.904 -0.335 -0.395 -0.208 -1.417 -0.652 RESID 94 (Y): -4.281 -0.271 -2.335 0.100 -0.837 -0.828 RESID 95 (A): 2.524 0.390 -0.544 0.718 0.578 -0.031 RESID 96 (Q): -3.254 0.034 ----- -0.603 0.018 0.282 RESID 97 (P): ----- -0.002 -0.456 0.292 0.416 ----- RESID 98 (N): -2.334 0.163 0.681 -0.121 0.221 0.165 RESID 99 (Q): -1.662 0.002 -0.015 -1.653 -0.348 0.282 RESID 100 (G): -0.142 ----- 1.151 0.336 ----- 0.655 RESID 101 (L): -4.732 -0.313 -0.624 -0.600 1.198 0.127 RESID 102 (V): -8.540 -0.032 -2.362 -1.334 -0.509 -1.725 RESID 103 (C): -3.300 -0.013 -3.961 -1.269 1.719 -0.715 RESID 104 (A): -2.557 0.296 -0.062 -1.353 1.553 0.600 RESID 105 (L): -3.847 -0.053 -1.897 -1.271 -2.410 -0.734 RESID 106 (L): -3.578 0.216 0.900 -0.294 2.435 -0.362 RESID 107 (L): 8.622 0.002 ----- -0.305 0.077 -0.204 RESID 108 (P): ----- -1.163 -0.324 0.573 0.645 ----- DATA CS_STAT_INFO N RMS: 3.710 ppm Count: 94 Average Difference: 0.635 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 90 Average Difference: -0.009 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 95 Average Difference: -0.051 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 99 Average Difference: 0.051 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 91 Average Difference: -0.410 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 94 Average Difference: -0.179 +/- 0.613 ppm