For BMRB entry 19167: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 127.033 -3.608 RESID 41 (A): HA 4.053 4.053 4.541 -0.488 RESID 41 (A): C 177.959 177.959 176.728 1.231 RESID 41 (A): CA 52.695 52.695 51.249 1.446 RESID 41 (A): CB 18.996 18.996 20.273 -1.277 RESID 41 (A): H 7.929 7.929 8.285 -0.356 RESID 42 (L): N 120.311 120.311 121.146 -0.835 RESID 42 (L): HA 4.319 4.319 4.401 -0.082 RESID 42 (L): C 177.579 177.579 176.173 1.406 RESID 42 (L): CA 55.743 55.743 55.402 0.341 RESID 42 (L): CB 41.950 41.950 40.974 0.977 RESID 42 (L): H 8.136 8.136 8.091 0.045 RESID 43 (R): N 121.516 121.516 126.150 -4.634 RESID 43 (R): HA 4.343 4.343 4.462 -0.119 RESID 43 (R): C 177.096 177.096 175.561 1.535 RESID 43 (R): CA 59.676 59.676 55.166 4.510 RESID 43 (R): CB 32.908 32.908 33.013 -0.105 RESID 43 (R): H 8.050 8.050 7.970 0.080 RESID 45 (M): N 119.460 119.460 115.555 3.905 RESID 45 (M): HA 4.338 4.338 4.564 -0.226 RESID 45 (M): CA 56.060 56.060 56.632 -0.572 RESID 45 (M): CB 29.770 29.770 31.488 -1.718 RESID 45 (M): H 8.480 8.480 7.836 0.644 RESID 46 (Q): N 122.270 122.270 120.854 1.416 RESID 46 (Q): HA 4.330 4.330 4.117 0.213 RESID 46 (Q): CA 55.898 55.898 58.299 -2.401 RESID 46 (Q): CB 28.840 28.840 28.191 0.649 RESID 46 (Q): H 8.430 8.430 8.274 0.156 RESID 47 (A): N 122.720 122.720 121.306 1.414 RESID 47 (A): HA 4.226 4.226 4.281 -0.055 RESID 47 (A): C 177.804 177.804 178.221 -0.417 RESID 47 (A): CA 53.096 53.096 53.269 -0.173 RESID 47 (A): CB 19.380 19.380 18.447 0.933 RESID 47 (A): H 8.280 8.280 7.667 0.613 RESID 48 (K): N 119.580 119.580 118.823 0.757 RESID 48 (K): HA 4.012 4.012 4.176 -0.164 RESID 48 (K): CA 57.290 57.290 57.674 -0.384 RESID 48 (K): CB 32.085 32.085 32.492 -0.407 RESID 48 (K): H 8.080 8.080 7.709 0.371 RESID 49 (V): N 121.030 121.030 120.469 0.561 RESID 49 (V): HA 4.070 4.070 3.620 0.450 RESID 49 (V): CA 62.291 62.291 65.404 -3.113 RESID 49 (V): CB 32.550 32.550 31.913 0.637 RESID 49 (V): H 8.090 8.090 7.514 0.576 RESID 50 (E): N 118.970 118.970 116.801 2.169 RESID 50 (E): HA 4.305 4.305 4.042 0.263 RESID 50 (E): C 176.820 176.820 177.368 -0.548 RESID 50 (E): CA 56.334 56.334 58.934 -2.600 RESID 50 (E): CB 31.026 31.026 29.415 1.611 RESID 50 (E): H 8.250 8.250 7.729 0.521 RESID 51 (K): N 121.840 121.840 117.557 4.283 RESID 51 (K): HA 4.192 4.192 4.349 -0.157 RESID 51 (K): C 177.652 177.652 179.355 -1.703 RESID 51 (K): CA 57.012 57.012 57.973 -0.961 RESID 51 (K): CB 29.520 29.520 33.175 -3.655 RESID 51 (K): H 8.010 8.010 7.646 0.364 RESID 52 (E): N 121.184 121.184 120.149 1.035 RESID 52 (E): HA 4.296 4.296 4.109 0.187 RESID 52 (E): C 176.384 176.384 179.146 -2.762 RESID 52 (E): CA 57.415 57.415 58.922 -1.507 RESID 52 (E): CB 30.386 30.386 29.367 1.019 RESID 52 (E): H 8.285 8.285 8.361 -0.076 RESID 53 (M): N 121.967 121.967 116.643 5.324 RESID 53 (M): HA 4.273 4.273 4.397 -0.124 RESID 53 (M): C 176.401 176.401 177.932 -1.531 RESID 53 (M): CA 55.186 55.186 58.169 -2.983 RESID 53 (M): CB 33.173 33.173 32.257 0.916 RESID 53 (M): H 8.255 8.255 8.190 0.065 RESID 54 (G): N 110.280 110.280 105.765 4.515 RESID 54 (G): C 174.176 174.176 174.383 -0.207 RESID 54 (G): CA 45.520 45.520 44.984 0.536 RESID 54 (G): H 8.500 8.500 7.844 0.656 RESID 55 (A): N 123.420 123.420 123.278 0.142 RESID 55 (A): HA 4.363 4.363 4.718 -0.355 RESID 55 (A): C 177.558 177.558 177.385 0.173 RESID 55 (A): CA 52.550 52.550 51.508 1.042 RESID 55 (A): CB 19.250 19.250 19.430 -0.180 RESID 55 (A): H 7.940 7.940 7.534 0.406 RESID 56 (V): N 119.580 119.580 115.480 4.100 RESID 56 (V): HA 4.126 4.126 3.760 0.366 RESID 56 (V): C 178.069 178.069 176.437 1.632 RESID 56 (V): CA 62.470 62.470 63.916 -1.446 RESID 56 (V): CB 32.890 32.890 31.200 1.690 RESID 56 (V): H 8.080 8.080 7.629 0.451 RESID 57 (Q): N 124.180 124.180 115.401 8.779 RESID 57 (Q): HA 4.285 4.285 4.079 0.206 RESID 57 (Q): C 175.606 175.606 176.165 -0.559 RESID 57 (Q): CA 56.080 56.080 57.838 -1.758 RESID 57 (Q): CB 29.890 29.890 28.570 1.321 RESID 57 (Q): H 8.450 8.450 8.306 0.144 RESID 58 (D): N 122.320 122.320 117.375 4.945 RESID 58 (D): HA 4.140 4.140 4.680 -0.540 RESID 58 (D): C 176.480 176.480 177.833 -1.353 RESID 58 (D): CA 54.240 54.240 55.094 -0.854 RESID 58 (D): CB 41.380 41.380 42.612 -1.232 RESID 58 (D): H 8.420 8.420 7.906 0.514 RESID 59 (S): N 117.270 117.270 118.120 -0.850 RESID 59 (S): HA 4.480 4.480 4.359 0.121 RESID 59 (S): C 174.918 174.918 176.089 -1.171 RESID 59 (S): CA 58.690 58.690 61.961 -3.271 RESID 59 (S): CB 63.700 63.700 63.510 0.190 RESID 59 (S): H 8.430 8.430 8.734 -0.304 RESID 60 (S): N 117.890 117.890 116.240 1.650 RESID 60 (S): HA 4.460 4.460 4.451 0.009 RESID 60 (S): C 174.868 174.868 174.422 0.446 RESID 60 (S): CA 59.070 59.070 58.298 0.772 RESID 60 (S): CB 63.800 63.800 61.714 2.086 RESID 60 (S): H 8.450 8.450 8.460 -0.010 RESID 61 (S): N 117.500 117.500 115.848 1.652 RESID 61 (S): HA 4.627 4.627 4.540 0.087 RESID 61 (S): C 174.819 174.819 176.223 -1.404 RESID 61 (S): CA 58.760 58.760 60.785 -2.025 RESID 61 (S): CB 63.670 63.670 63.800 -0.130 RESID 61 (S): H 8.280 8.280 7.923 0.357 RESID 62 (T): N 115.660 115.660 118.416 -2.756 RESID 62 (T): HA 4.382 4.382 4.191 0.191 RESID 62 (T): C 174.830 174.830 176.388 -1.558 RESID 62 (T): CA 62.000 62.000 65.288 -3.288 RESID 62 (T): CB 69.680 69.680 68.657 1.023 RESID 62 (T): H 8.160 8.160 7.744 0.416 RESID 63 (S): N 118.100 118.100 118.258 -0.158 RESID 63 (S): HA 4.453 4.453 4.195 0.258 RESID 63 (S): C 174.634 174.634 175.457 -0.823 RESID 63 (S): CA 58.590 58.590 61.148 -2.558 RESID 63 (S): CB 63.580 63.580 62.820 0.760 RESID 63 (S): H 8.290 8.290 8.306 -0.016 RESID 64 (A): N 126.120 126.120 123.140 2.980 RESID 64 (A): HA 4.407 4.407 4.242 0.165 RESID 64 (A): C 178.376 178.376 178.395 -0.019 RESID 64 (A): CA 53.110 53.110 54.985 -1.875 RESID 64 (A): CB 19.350 19.350 18.466 0.884 RESID 64 (A): H 8.300 8.300 7.643 0.657 RESID 65 (T): N 112.880 112.880 112.255 0.625 RESID 65 (T): HA 4.288 4.288 4.184 0.104 RESID 65 (T): C 175.222 175.222 175.151 0.071 RESID 65 (T): CA 62.200 62.200 64.921 -2.721 RESID 65 (T): CB 70.040 70.040 68.615 1.425 RESID 65 (T): H 8.200 8.200 7.665 0.535 RESID 66 (Q): N 122.291 122.291 120.179 2.112 RESID 66 (Q): HA 4.100 4.100 4.435 -0.335 RESID 66 (Q): C 176.660 176.660 176.265 0.395 RESID 66 (Q): CA 57.275 57.275 56.955 0.320 RESID 66 (Q): CB 28.326 28.326 29.820 -1.494 RESID 66 (Q): H 8.418 8.418 7.500 0.918 RESID 67 (A): N 122.730 122.730 121.599 1.131 RESID 67 (A): HA 4.052 4.052 4.697 -0.645 RESID 67 (A): C 179.462 179.462 179.239 0.223 RESID 67 (A): CA 54.071 54.071 53.342 0.729 RESID 67 (A): CB 18.405 18.405 19.345 -0.939 RESID 67 (A): H 8.284 8.284 8.262 0.022 RESID 68 (E): N 119.592 119.592 119.352 0.240 RESID 68 (E): HA 4.079 4.079 3.995 0.084 RESID 68 (E): CA 57.847 57.847 58.938 -1.091 RESID 68 (E): CB 29.997 29.997 29.349 0.648 RESID 68 (E): H 8.078 8.078 8.317 -0.239 RESID 69 (K): N 121.015 121.015 120.350 0.665 RESID 69 (K): HA 4.004 4.004 4.021 -0.017 RESID 69 (K): C 177.871 177.871 178.399 -0.528 RESID 69 (K): CA 58.544 58.544 58.873 -0.329 RESID 69 (K): CB 32.503 32.503 31.953 0.550 RESID 69 (K): H 8.090 8.090 8.178 -0.088 RESID 70 (E): N 118.996 118.996 116.899 2.097 RESID 70 (E): HA 4.029 4.029 4.148 -0.119 RESID 70 (E): C 178.364 178.364 177.362 1.002 RESID 70 (E): CA 58.669 58.669 58.887 -0.218 RESID 70 (E): CB 29.550 29.550 29.577 -0.027 RESID 70 (E): H 8.251 8.251 7.653 0.598 RESID 71 (E): N 121.851 121.851 118.195 3.656 RESID 71 (E): HA 4.020 4.020 4.219 -0.199 RESID 71 (E): C 178.705 178.705 178.534 0.171 RESID 71 (E): CA 59.365 59.365 58.447 0.918 RESID 71 (E): CB 29.411 29.411 30.097 -0.686 RESID 71 (E): H 8.005 8.005 7.698 0.307 RESID 72 (V): N 120.572 120.572 119.905 0.667 RESID 72 (V): HA 3.659 3.659 4.051 -0.392 RESID 72 (V): C 179.869 179.869 178.115 1.754 RESID 72 (V): CA 65.318 65.318 66.143 -0.825 RESID 72 (V): CB 32.241 32.241 31.482 0.759 RESID 72 (V): H 7.844 7.844 7.879 -0.035 RESID 73 (D): N 123.749 123.749 117.706 6.043 RESID 73 (D): HA 4.107 4.107 4.558 -0.451 RESID 73 (D): C 178.853 178.853 177.789 1.064 RESID 73 (D): CA 57.833 57.833 56.668 1.165 RESID 73 (D): CB 39.721 39.721 40.234 -0.513 RESID 73 (D): H 8.602 8.602 8.763 -0.161 RESID 74 (S): N 115.484 115.484 114.486 0.998 RESID 74 (S): HA 4.308 4.308 4.759 -0.451 RESID 74 (S): C 173.357 173.357 174.578 -1.221 RESID 74 (S): CA 61.037 61.037 58.585 2.452 RESID 74 (S): CB 63.406 63.406 63.799 -0.393 RESID 74 (S): H 8.098 8.098 7.435 0.663 RESID 75 (R): N 118.929 118.929 120.567 -1.638 RESID 75 (R): HA 4.698 4.698 4.561 0.137 RESID 75 (R): C 174.593 174.593 174.830 -0.237 RESID 75 (R): CA 55.882 55.882 54.546 1.336 RESID 75 (R): CB 30.665 30.665 29.753 0.912 RESID 75 (R): H 7.295 7.295 7.472 -0.177 RESID 76 (S): N 112.430 112.430 114.079 -1.649 RESID 76 (S): HA 6.060 6.060 5.328 0.732 RESID 76 (S): C 172.876 172.876 173.219 -0.343 RESID 76 (S): CA 57.140 57.140 56.312 0.828 RESID 76 (S): CB 66.790 66.790 66.748 0.042 RESID 76 (S): H 7.480 7.480 7.486 -0.006 RESID 77 (I): N 113.480 113.480 114.324 -0.844 RESID 77 (I): HA 5.040 5.040 4.957 0.083 RESID 77 (I): C 173.901 173.901 173.594 0.307 RESID 77 (I): CA 59.300 59.300 59.908 -0.608 RESID 77 (I): CB 41.100 41.100 41.633 -0.533 RESID 77 (I): H 8.910 8.910 8.520 0.390 RESID 78 (Y): N 123.410 123.410 126.003 -2.593 RESID 78 (Y): HA 5.288 5.288 4.798 0.490 RESID 78 (Y): C 173.904 173.904 173.802 0.102 RESID 78 (Y): CA 56.100 56.100 56.830 -0.730 RESID 78 (Y): CB 41.270 41.270 40.379 0.891 RESID 78 (Y): H 9.200 9.200 9.192 0.008 RESID 79 (V): N 127.570 127.570 129.059 -1.489 RESID 79 (V): HA 4.903 4.903 4.513 0.390 RESID 79 (V): C 174.037 174.037 174.713 -0.676 RESID 79 (V): CA 60.220 60.220 61.157 -0.937 RESID 79 (V): CB 33.800 33.800 32.041 1.759 RESID 79 (V): H 9.020 9.020 8.389 0.631 RESID 80 (G): N 112.870 112.870 113.209 -0.339 RESID 80 (G): C 173.042 173.042 173.073 -0.031 RESID 80 (G): CA 43.730 43.730 42.401 1.329 RESID 80 (G): H 9.660 9.660 8.890 0.770 RESID 81 (N): N 116.490 116.490 115.114 1.376 RESID 81 (N): HA 4.187 4.187 4.546 -0.359 RESID 81 (N): C 173.561 173.561 174.624 -1.063 RESID 81 (N): CA 53.290 53.290 54.314 -1.024 RESID 81 (N): CB 37.640 37.640 37.510 0.130 RESID 81 (N): H 7.910 7.910 8.992 -1.082 RESID 82 (V): N 116.730 116.730 116.236 0.494 RESID 82 (V): HA 3.415 3.415 4.066 -0.651 RESID 82 (V): C 176.957 176.957 175.609 1.348 RESID 82 (V): CA 61.610 61.610 61.855 -0.245 RESID 82 (V): CB 31.660 31.660 32.387 -0.727 RESID 82 (V): H 7.340 7.340 8.173 -0.833 RESID 83 (D): N 130.560 130.560 121.871 8.689 RESID 83 (D): HA 5.600 5.600 4.517 1.083 RESID 83 (D): CA 55.780 55.780 54.175 1.605 RESID 83 (D): CB 44.330 44.330 42.445 1.885 RESID 83 (D): H 8.870 8.870 8.588 0.282 RESID 84 (Y): N 125.410 125.410 121.490 3.920 RESID 84 (Y): HA 4.389 4.389 4.221 0.168 RESID 84 (Y): C 176.793 176.793 174.880 1.913 RESID 84 (Y): CA 58.920 58.920 58.587 0.333 RESID 84 (Y): CB 37.110 37.110 37.668 -0.558 RESID 84 (Y): H 8.160 8.160 8.203 -0.043 RESID 85 (A): N 120.500 120.500 119.456 1.044 RESID 85 (A): HA 4.258 4.258 4.350 -0.092 RESID 85 (A): C 178.380 178.380 176.955 1.425 RESID 85 (A): CA 52.010 52.010 51.023 0.987 RESID 85 (A): CB 19.060 19.060 18.629 0.431 RESID 85 (A): H 8.770 8.770 8.187 0.583 RESID 86 (C): N 117.350 117.350 118.242 -0.892 RESID 86 (C): HA 4.340 4.340 4.449 -0.109 RESID 86 (C): C 174.871 174.871 175.005 -0.134 RESID 86 (C): CA 60.640 60.640 58.092 2.548 RESID 86 (C): CB 27.700 27.700 29.156 -1.456 RESID 86 (C): H 7.610 7.610 7.353 0.257 RESID 87 (T): N 114.580 114.580 118.060 -3.480 RESID 87 (T): HA 4.811 4.811 4.797 0.014 RESID 87 (T): C 174.044 174.044 173.620 0.424 RESID 87 (T): CA 58.900 58.900 58.907 -0.007 RESID 87 (T): CB 68.920 68.920 69.470 -0.550 RESID 87 (T): H 8.170 8.170 9.272 -1.102 RESID 88 (P): HA 3.990 3.990 4.108 -0.118 RESID 88 (P): CA 65.876 65.876 65.633 0.243 RESID 88 (P): CB 31.403 31.403 31.798 -0.395 RESID 89 (E): N 116.830 116.830 118.965 -2.135 RESID 89 (E): HA 4.014 4.014 4.070 -0.056 RESID 89 (E): C 178.625 178.625 178.902 -0.277 RESID 89 (E): CA 60.750 60.750 59.651 1.099 RESID 89 (E): CB 28.880 28.880 28.663 0.216 RESID 89 (E): H 8.730 8.730 8.895 -0.165 RESID 90 (E): N 121.420 121.420 118.161 3.259 RESID 90 (E): HA 4.007 4.007 4.207 -0.200 RESID 90 (E): C 179.643 179.643 178.972 0.671 RESID 90 (E): CA 59.460 59.460 59.077 0.383 RESID 90 (E): CB 31.050 31.050 28.986 2.064 RESID 90 (E): H 7.910 7.910 8.642 -0.732 RESID 91 (V): N 119.490 119.490 120.738 -1.248 RESID 91 (V): HA 3.583 3.583 3.390 0.193 RESID 91 (V): C 177.513 177.513 177.671 -0.158 RESID 91 (V): CA 66.740 66.740 65.747 0.993 RESID 91 (V): CB 31.280 31.280 31.506 -0.226 RESID 91 (V): H 7.580 7.580 7.307 0.273 RESID 92 (Q): N 119.870 119.870 118.900 0.970 RESID 92 (Q): HA 3.696 3.696 3.996 -0.300 RESID 92 (Q): C 177.791 177.791 178.304 -0.513 RESID 92 (Q): CA 60.560 60.560 58.750 1.810 RESID 92 (Q): CB 27.620 27.620 28.202 -0.582 RESID 92 (Q): H 8.750 8.750 8.429 0.321 RESID 93 (Q): N 116.050 116.050 116.470 -0.420 RESID 93 (Q): HA 4.005 4.005 4.038 -0.033 RESID 93 (Q): C 177.995 177.995 177.433 0.562 RESID 93 (Q): CA 58.650 58.650 57.597 1.053 RESID 93 (Q): CB 28.290 28.290 28.521 -0.231 RESID 93 (Q): H 8.370 8.370 8.234 0.136 RESID 94 (H): N 119.340 119.340 119.949 -0.609 RESID 94 (H): HA 4.046 4.046 4.269 -0.223 RESID 94 (H): C 176.123 176.123 177.656 -1.533 RESID 94 (H): CA 59.600 59.600 59.168 0.432 RESID 94 (H): CB 32.070 32.070 29.996 2.074 RESID 94 (H): H 7.720 7.720 7.241 0.479 RESID 95 (F): HA 4.550 4.550 4.681 -0.131 RESID 95 (F): CA 58.862 58.862 57.292 1.569 RESID 95 (F): CB 40.836 40.836 37.605 3.231 RESID 96 (Q): N 120.730 120.730 120.039 0.691 RESID 96 (Q): HA 4.162 4.162 4.380 -0.218 RESID 96 (Q): C 176.205 176.205 177.185 -0.980 RESID 96 (Q): CA 58.720 58.720 58.091 0.629 RESID 96 (Q): CB 27.910 27.910 28.227 -0.317 RESID 96 (Q): H 7.800 7.800 7.666 0.134 RESID 97 (S): N 113.500 113.500 114.744 -1.244 RESID 97 (S): HA 4.318 4.318 4.298 0.020 RESID 97 (S): C 175.901 175.901 175.044 0.857 RESID 97 (S): CA 59.720 59.720 60.814 -1.094 RESID 97 (S): CB 62.380 62.380 63.246 -0.866 RESID 97 (S): H 8.380 8.380 7.954 0.426 RESID 98 (C): N 119.480 119.480 117.455 2.025 RESID 98 (C): HA 4.076 4.076 4.473 -0.397 RESID 98 (C): C 173.946 173.946 174.445 -0.499 RESID 98 (C): CA 61.130 61.130 60.133 0.997 RESID 98 (C): CB 28.890 28.890 29.540 -0.650 RESID 98 (C): H 8.180 8.180 7.820 0.360 RESID 99 (G): N 104.740 104.740 106.752 -2.012 RESID 99 (G): C 170.284 170.284 172.354 -2.070 RESID 99 (G): CA 44.340 44.340 44.534 -0.194 RESID 99 (G): H 7.370 7.370 8.043 -0.673 RESID 100 (T): N 118.030 118.030 118.140 -0.110 RESID 100 (T): HA 4.276 4.276 3.975 0.301 RESID 100 (T): C 175.012 175.012 173.273 1.739 RESID 100 (T): CA 63.640 63.640 62.468 1.172 RESID 100 (T): CB 68.070 68.070 68.633 -0.563 RESID 100 (T): H 10.040 10.040 8.011 2.029 RESID 101 (V): N 130.480 130.480 122.783 7.697 RESID 101 (V): HA 3.740 3.740 4.270 -0.530 RESID 101 (V): C 175.150 175.150 174.469 0.681 RESID 101 (V): CA 63.410 63.410 60.006 3.404 RESID 101 (V): CB 32.480 32.480 34.349 -1.869 RESID 101 (V): H 9.160 9.160 7.979 1.181 RESID 102 (N): N 127.580 127.580 128.499 -0.919 RESID 102 (N): HA 4.781 4.781 4.964 -0.183 RESID 102 (N): C 174.958 174.958 175.069 -0.111 RESID 102 (N): CA 53.820 53.820 54.359 -0.539 RESID 102 (N): CB 40.800 40.800 40.542 0.258 RESID 102 (N): H 9.510 9.510 9.396 0.115 RESID 103 (R): N 115.420 115.420 117.119 -1.699 RESID 103 (R): HA 4.424 4.424 4.731 -0.307 RESID 103 (R): C 173.481 173.481 173.450 0.031 RESID 103 (R): CA 56.220 56.220 55.054 1.166 RESID 103 (R): CB 33.790 33.790 34.503 -0.713 RESID 103 (R): H 7.460 7.460 7.744 -0.284 RESID 104 (V): N 125.340 125.340 122.432 2.908 RESID 104 (V): HA 4.623 4.623 5.114 -0.491 RESID 104 (V): C 174.574 174.574 174.350 0.224 RESID 104 (V): CA 61.340 61.340 60.946 0.394 RESID 104 (V): CB 34.240 34.240 36.004 -1.764 RESID 104 (V): H 8.680 8.680 8.476 0.204 RESID 105 (T): N 123.560 123.560 124.804 -1.244 RESID 105 (T): HA 4.505 4.505 4.596 -0.091 RESID 105 (T): C 173.548 173.548 172.520 1.028 RESID 105 (T): CA 61.250 61.250 61.258 -0.008 RESID 105 (T): CB 70.950 70.950 70.353 0.597 RESID 105 (T): H 8.950 8.950 7.788 1.162 RESID 106 (I): N 128.490 128.490 127.034 1.456 RESID 106 (I): HA 4.113 4.113 5.023 -0.910 RESID 106 (I): C 175.683 175.683 174.181 1.502 RESID 106 (I): CA 61.250 61.250 59.093 2.157 RESID 106 (I): CB 37.080 37.080 40.540 -3.460 RESID 106 (I): H 9.090 9.090 8.464 0.626 RESID 107 (L): N 129.960 129.960 129.874 0.086 RESID 107 (L): HA 4.371 4.371 4.883 -0.512 RESID 107 (L): C 176.597 176.597 174.868 1.729 RESID 107 (L): CA 54.764 54.764 54.073 0.691 RESID 107 (L): CB 41.380 41.380 46.429 -5.049 RESID 107 (L): H 8.100 8.100 9.158 -1.058 RESID 108 (T): N 120.520 120.520 119.024 1.496 RESID 108 (T): HA 5.052 5.052 4.366 0.686 RESID 108 (T): C 174.742 174.742 173.401 1.341 RESID 108 (T): CA 59.150 59.150 61.734 -2.584 RESID 108 (T): CB 72.610 72.610 69.161 3.449 RESID 108 (T): H 8.770 8.770 8.272 0.498 RESID 109 (D): N 120.490 120.490 125.733 -5.243 RESID 109 (D): HA 4.699 4.699 4.490 0.209 RESID 109 (D): C 178.486 178.486 175.423 3.063 RESID 109 (D): CA 52.180 52.180 54.402 -2.222 RESID 109 (D): CB 41.900 41.900 41.718 0.182 RESID 109 (D): H 8.780 8.780 8.489 0.291 RESID 110 (K): HA 4.046 4.046 4.505 -0.459 RESID 110 (K): CA 58.126 58.126 55.914 2.212 RESID 110 (K): CB 31.111 31.111 32.455 -1.344 RESID 111 (F): N 119.280 119.280 119.755 -0.475 RESID 111 (F): HA 4.739 4.739 4.767 -0.028 RESID 111 (F): C 176.204 176.204 176.172 0.032 RESID 111 (F): CA 57.000 57.000 57.712 -0.712 RESID 111 (F): CB 38.870 38.870 40.320 -1.450 RESID 111 (F): H 8.140 8.140 9.032 -0.892 RESID 112 (G): N 108.500 108.500 107.576 0.924 RESID 112 (G): C 174.044 174.044 173.846 0.198 RESID 112 (G): CA 45.310 45.310 44.795 0.515 RESID 112 (G): H 8.160 8.160 7.822 0.338 RESID 113 (Q): N 121.800 121.800 120.267 1.533 RESID 113 (Q): HA 4.657 4.657 4.646 0.011 RESID 113 (Q): C 173.975 173.975 173.606 0.369 RESID 113 (Q): CA 52.860 52.860 52.566 0.294 RESID 113 (Q): CB 28.210 28.210 29.131 -0.921 RESID 113 (Q): H 8.550 8.550 8.422 0.128 RESID 114 (P): HA 4.375 4.375 4.385 -0.010 RESID 114 (P): CA 63.139 63.139 63.269 -0.130 RESID 114 (P): CB 32.503 32.503 32.092 0.411 RESID 115 (K): N 118.340 118.340 123.332 -4.992 RESID 115 (K): HA 4.476 4.476 3.947 0.529 RESID 115 (K): C 176.793 176.793 177.857 -1.064 RESID 115 (K): CA 56.210 56.210 56.643 -0.433 RESID 115 (K): CB 34.450 34.450 33.167 1.283 RESID 115 (K): H 8.230 8.230 8.125 0.105 RESID 116 (G): N 108.590 108.590 106.172 2.418 RESID 116 (G): C 173.334 173.334 174.962 -1.628 RESID 116 (G): CA 45.450 45.450 44.815 0.635 RESID 116 (G): H 8.970 8.970 8.234 0.736 RESID 117 (F): N 115.720 115.720 122.222 -6.502 RESID 117 (F): HA 5.602 5.602 4.400 1.202 RESID 117 (F): C 173.203 173.203 174.662 -1.459 RESID 117 (F): CA 55.280 55.280 57.165 -1.885 RESID 117 (F): CB 44.290 44.290 37.559 6.731 RESID 117 (F): H 7.390 7.390 7.583 -0.193 RESID 118 (A): N 120.800 120.800 126.848 -6.048 RESID 118 (A): HA 5.216 5.216 5.549 -0.333 RESID 118 (A): C 175.150 175.150 174.971 0.179 RESID 118 (A): CA 50.100 50.100 50.671 -0.571 RESID 118 (A): CB 23.490 23.490 23.427 0.063 RESID 118 (A): H 9.290 9.290 8.043 1.247 RESID 119 (Y): N 116.410 116.410 114.869 1.541 RESID 119 (Y): HA 5.929 5.929 5.502 0.427 RESID 119 (Y): C 176.163 176.163 173.891 2.272 RESID 119 (Y): CA 54.730 54.730 56.073 -1.343 RESID 119 (Y): CB 40.530 40.530 40.979 -0.449 RESID 119 (Y): H 8.690 8.690 7.846 0.844 RESID 120 (V): N 122.040 122.040 118.607 3.433 RESID 120 (V): HA 4.313 4.313 5.254 -0.941 RESID 120 (V): C 172.571 172.571 175.042 -2.471 RESID 120 (V): CA 61.570 61.570 59.611 1.959 RESID 120 (V): CB 33.090 33.090 34.649 -1.559 RESID 120 (V): H 8.180 8.180 8.096 0.084 RESID 121 (E): N 127.660 127.660 121.376 6.284 RESID 121 (E): HA 4.756 4.756 4.988 -0.232 RESID 121 (E): C 175.608 175.608 174.623 0.985 RESID 121 (E): CA 54.320 54.320 54.223 0.097 RESID 121 (E): CB 32.770 32.770 33.657 -0.887 RESID 121 (E): H 8.540 8.540 8.865 -0.325 RESID 122 (F): N 127.040 127.040 120.049 6.991 RESID 122 (F): HA 5.243 5.243 5.037 0.206 RESID 122 (F): C 175.428 175.428 174.514 0.914 RESID 122 (F): CA 56.960 56.960 57.134 -0.174 RESID 122 (F): CB 41.970 41.970 42.968 -0.998 RESID 122 (F): H 9.140 9.140 7.969 1.171 RESID 123 (V): N 119.520 119.520 120.233 -0.713 RESID 123 (V): HA 3.707 3.707 3.897 -0.190 RESID 123 (V): C 176.096 176.096 175.844 0.252 RESID 123 (V): CA 65.913 65.913 64.401 1.512 RESID 123 (V): CB 33.312 33.312 32.009 1.303 RESID 123 (V): H 8.460 8.460 7.665 0.795 RESID 124 (E): N 117.650 117.650 118.249 -0.599 RESID 124 (E): HA 4.547 4.547 4.357 0.190 RESID 124 (E): C 177.173 177.173 177.345 -0.172 RESID 124 (E): CA 55.740 55.740 56.650 -0.910 RESID 124 (E): CB 30.290 30.290 30.168 0.122 RESID 124 (E): H 8.820 8.820 7.679 1.141 RESID 125 (I): N 122.410 122.410 125.718 -3.308 RESID 125 (I): HA 3.887 3.887 3.854 0.033 RESID 125 (I): C 178.479 178.479 177.419 1.060 RESID 125 (I): CA 64.710 64.710 65.264 -0.554 RESID 125 (I): CB 38.530 38.530 38.227 0.303 RESID 125 (I): H 8.640 8.640 8.545 0.095 RESID 126 (D): N 119.400 119.400 120.691 -1.291 RESID 126 (D): HA 4.313 4.313 4.365 -0.052 RESID 126 (D): C 176.586 176.586 177.795 -1.209 RESID 126 (D): CA 56.070 56.070 58.240 -2.170 RESID 126 (D): CB 40.120 40.120 40.780 -0.660 RESID 126 (D): H 8.490 8.490 8.511 -0.021 RESID 127 (A): N 119.890 119.890 121.950 -2.060 RESID 127 (A): HA 3.807 3.807 4.127 -0.320 RESID 127 (A): C 179.181 179.181 179.708 -0.527 RESID 127 (A): CA 54.610 54.610 54.940 -0.330 RESID 127 (A): CB 20.110 20.110 18.586 1.524 RESID 127 (A): H 7.240 7.240 8.076 -0.836 RESID 128 (V): N 116.730 116.730 119.103 -2.373 RESID 128 (V): HA 3.142 3.142 3.681 -0.539 RESID 128 (V): C 176.945 176.945 177.296 -0.351 RESID 128 (V): CA 66.930 66.930 65.161 1.769 RESID 128 (V): CB 31.670 31.670 31.809 -0.139 RESID 128 (V): H 7.340 7.340 7.567 -0.227 RESID 129 (Q): N 115.050 115.050 119.715 -4.665 RESID 129 (Q): HA 3.941 3.941 3.949 -0.008 RESID 129 (Q): C 178.764 178.764 178.535 0.229 RESID 129 (Q): CA 58.560 58.560 59.690 -1.130 RESID 129 (Q): CB 27.920 27.920 28.409 -0.489 RESID 129 (Q): H 7.280 7.280 8.539 -1.259 RESID 130 (N): N 116.050 116.050 117.667 -1.617 RESID 130 (N): HA 4.450 4.450 4.510 -0.060 RESID 130 (N): C 177.652 177.652 177.274 0.378 RESID 130 (N): CA 55.400 55.400 56.004 -0.604 RESID 130 (N): CB 37.370 37.370 38.690 -1.320 RESID 130 (N): H 7.000 7.000 7.789 -0.789 RESID 131 (A): N 124.180 124.180 123.394 0.786 RESID 131 (A): HA 4.288 4.288 4.121 0.167 RESID 131 (A): C 180.149 180.149 179.441 0.708 RESID 131 (A): CA 55.300 55.300 54.651 0.649 RESID 131 (A): CB 19.400 19.400 18.807 0.593 RESID 131 (A): H 8.340 8.340 7.487 0.853 RESID 132 (L): N 117.570 117.570 115.991 1.579 RESID 132 (L): HA 3.929 3.929 4.065 -0.136 RESID 132 (L): C 180.273 180.273 178.068 2.205 RESID 132 (L): CA 57.940 57.940 57.042 0.898 RESID 132 (L): CB 40.600 40.600 41.528 -0.928 RESID 132 (L): H 8.080 8.080 8.227 -0.147 RESID 133 (L): N 117.250 117.250 119.429 -2.179 RESID 133 (L): HA 4.347 4.347 4.214 0.133 RESID 133 (L): C 177.652 177.652 177.092 0.560 RESID 133 (L): CA 56.130 56.130 57.058 -0.928 RESID 133 (L): CB 40.630 40.630 43.251 -2.621 RESID 133 (L): H 7.250 7.250 7.196 0.054 RESID 134 (L): N 117.420 117.420 118.545 -1.125 RESID 134 (L): HA 4.509 4.509 4.524 -0.015 RESID 134 (L): C 177.787 177.787 175.190 2.597 RESID 134 (L): CA 54.430 54.430 54.423 0.007 RESID 134 (L): CB 44.540 44.540 41.499 3.041 RESID 134 (L): H 8.000 8.000 8.280 -0.280 RESID 135 (N): N 120.280 120.280 121.784 -1.504 RESID 135 (N): HA 4.344 4.344 4.759 -0.415 RESID 135 (N): C 174.454 174.454 174.245 0.209 RESID 135 (N): CA 56.680 56.680 53.157 3.522 RESID 135 (N): CB 39.440 39.440 41.131 -1.691 RESID 135 (N): H 7.520 7.520 8.579 -1.059 RESID 136 (E): N 118.740 118.740 121.111 -2.371 RESID 136 (E): HA 4.015 4.015 4.222 -0.207 RESID 136 (E): C 175.964 175.964 175.520 0.444 RESID 136 (E): CA 59.150 59.150 57.577 1.573 RESID 136 (E): CB 29.163 29.163 28.729 0.434 RESID 136 (E): H 8.660 8.660 8.484 0.176 RESID 137 (T): N 108.510 108.510 119.140 -10.630 RESID 137 (T): HA 4.508 4.508 4.460 0.048 RESID 137 (T): C 173.064 173.064 173.790 -0.726 RESID 137 (T): CA 61.590 61.590 62.773 -1.183 RESID 137 (T): CB 71.590 71.590 70.816 0.774 RESID 137 (T): H 7.530 7.530 8.380 -0.850 RESID 138 (E): N 119.500 119.500 121.965 -2.465 RESID 138 (E): HA 4.876 4.876 4.796 0.080 RESID 138 (E): C 175.568 175.568 174.307 1.261 RESID 138 (E): CA 55.800 55.800 56.380 -0.580 RESID 138 (E): CB 31.960 31.960 32.267 -0.307 RESID 138 (E): H 8.400 8.400 8.367 0.033 RESID 139 (L): N 124.350 124.350 125.489 -1.139 RESID 139 (L): HA 4.475 4.475 4.605 -0.130 RESID 139 (L): C 176.818 176.818 176.085 0.733 RESID 139 (L): CA 54.020 54.020 54.192 -0.172 RESID 139 (L): CB 44.650 44.650 44.078 0.572 RESID 139 (L): H 8.640 8.640 9.124 -0.484 RESID 140 (H): N 131.790 131.790 123.311 8.479 RESID 140 (H): HA 4.569 4.569 4.172 0.397 RESID 140 (H): C 176.532 176.532 174.628 1.904 RESID 140 (H): CA 56.379 56.379 57.411 -1.032 RESID 140 (H): CB 28.840 28.840 28.858 -0.018 RESID 140 (H): H 9.990 9.990 9.298 0.692 RESID 141 (G): N 102.360 102.360 103.485 -1.125 RESID 141 (G): C 173.520 173.520 174.083 -0.563 RESID 141 (G): CA 45.460 45.460 44.996 0.464 RESID 141 (G): H 8.810 8.810 8.316 0.494 RESID 142 (R): N 118.870 118.870 119.504 -0.634 RESID 142 (R): HA 4.592 4.592 4.658 -0.066 RESID 142 (R): C 174.454 174.454 174.598 -0.144 RESID 142 (R): CA 54.160 54.160 54.280 -0.120 RESID 142 (R): CB 33.620 33.620 33.219 0.401 RESID 142 (R): H 7.450 7.450 8.072 -0.622 RESID 143 (Q): N 119.460 119.460 122.631 -3.171 RESID 143 (Q): HA 4.341 4.341 4.905 -0.564 RESID 143 (Q): C 175.864 175.864 174.476 1.388 RESID 143 (Q): CA 55.288 55.288 54.770 0.517 RESID 143 (Q): CB 29.500 29.500 29.840 -0.340 RESID 143 (Q): H 8.480 8.480 8.624 -0.144 RESID 144 (L): N 126.570 126.570 120.995 5.575 RESID 144 (L): HA 4.499 4.499 5.132 -0.633 RESID 144 (L): C 177.321 177.321 176.002 1.319 RESID 144 (L): CA 54.785 54.785 52.243 2.542 RESID 144 (L): CB 44.220 44.220 44.546 -0.326 RESID 144 (L): H 9.120 9.120 8.380 0.740 RESID 145 (K): N 121.040 121.040 120.862 0.178 RESID 145 (K): HA 5.189 5.189 4.904 0.285 RESID 145 (K): C 177.374 177.374 175.024 2.350 RESID 145 (K): CA 53.810 53.810 55.062 -1.252 RESID 145 (K): CB 33.710 33.710 35.228 -1.518 RESID 145 (K): H 7.770 7.770 8.846 -1.076 RESID 146 (V): N 125.710 125.710 128.294 -2.584 RESID 146 (V): HA 4.966 4.966 5.188 -0.222 RESID 146 (V): C 174.315 174.315 175.158 -0.843 RESID 146 (V): CA 61.830 61.830 60.974 0.856 RESID 146 (V): CB 34.760 34.760 33.325 1.435 RESID 146 (V): H 9.150 9.150 8.261 0.889 RESID 147 (S): N 120.350 120.350 121.686 -1.336 RESID 147 (S): HA 4.785 4.785 4.741 0.044 RESID 147 (S): C 172.875 172.875 173.591 -0.716 RESID 147 (S): CA 56.820 56.820 55.800 1.020 RESID 147 (S): CB 66.290 66.290 65.794 0.496 RESID 147 (S): H 9.010 9.010 8.952 0.058 RESID 148 (A): N 124.950 124.950 127.678 -2.728 RESID 148 (A): HA 4.380 4.380 4.212 0.168 RESID 148 (A): C 177.449 177.449 177.501 -0.052 RESID 148 (A): CA 53.030 53.030 52.554 0.476 RESID 148 (A): CB 18.838 18.838 19.364 -0.527 RESID 148 (A): H 9.000 9.000 8.670 0.330 RESID 149 (K): N 123.420 123.420 126.140 -2.720 RESID 149 (K): HA 4.066 4.066 4.229 -0.163 RESID 149 (K): C 175.910 175.910 175.856 0.054 RESID 149 (K): CA 58.420 58.420 55.107 3.313 RESID 149 (K): CB 33.723 33.723 32.314 1.409 RESID 149 (K): H 8.200 8.200 8.386 -0.186 RESID 150 (R): N 120.500 120.500 125.099 -4.599 RESID 150 (R): HA 4.313 4.313 4.408 -0.095 RESID 150 (R): C 175.579 175.579 176.139 -0.560 RESID 150 (R): CA 55.640 55.640 53.980 1.660 RESID 150 (R): CB 30.980 30.980 28.319 2.661 RESID 150 (R): H 8.360 8.360 7.843 0.517 RESID 151 (T): N 116.330 116.330 118.271 -1.941 RESID 151 (T): HA 4.239 4.239 4.162 0.077 RESID 151 (T): C 173.848 173.848 173.882 -0.034 RESID 151 (T): CA 61.780 61.780 63.313 -1.533 RESID 151 (T): CB 69.350 69.350 69.291 0.059 RESID 151 (T): H 8.100 8.100 8.049 0.051 RESID 152 (N): N 121.180 121.180 123.597 -2.417 RESID 152 (N): HA 4.640 4.640 4.803 -0.163 RESID 152 (N): C 174.129 174.129 174.097 0.032 RESID 152 (N): CA 53.150 53.150 52.436 0.714 RESID 152 (N): CB 38.890 38.890 39.900 -1.010 RESID 152 (N): H 8.360 8.360 8.173 0.187 RESID 153 (I): N 122.730 122.730 119.500 3.230 RESID 153 (I): HA 4.390 4.390 4.648 -0.258 RESID 153 (I): C 174.354 174.354 174.320 0.034 RESID 153 (I): CA 58.720 58.720 59.571 -0.851 RESID 153 (I): CB 38.890 38.890 37.590 1.300 RESID 153 (I): H 8.030 8.030 8.193 -0.163 N HA C CA CB H RESID 42 (L): -0.835 -0.082 1.406 0.341 0.977 0.045 RESID 43 (R): -4.634 -0.119 1.535 4.510 -0.105 0.080 RESID 45 (M): 3.905 -0.226 ----- -0.572 -1.718 0.644 RESID 46 (Q): 1.416 0.213 ----- -2.401 0.649 0.156 RESID 47 (A): 1.414 -0.055 -0.417 -0.173 0.933 0.613 RESID 48 (K): 0.757 -0.164 ----- -0.384 -0.407 0.371 RESID 49 (V): 0.561 0.450 ----- -3.113 0.637 0.576 RESID 50 (E): 2.169 0.263 -0.548 -2.600 1.611 0.521 RESID 51 (K): 4.283 -0.157 -1.703 -0.961 -3.655 0.364 RESID 52 (E): 1.035 0.187 -2.762 -1.507 1.019 -0.076 RESID 53 (M): 5.324 -0.124 -1.531 -2.983 0.916 0.065 RESID 54 (G): 4.515 ----- -0.207 0.536 ----- 0.656 RESID 55 (A): 0.142 -0.355 0.173 1.042 -0.180 0.406 RESID 56 (V): 4.100 0.366 1.632 -1.446 1.690 0.451 RESID 57 (Q): 8.779 0.206 -0.559 -1.758 1.321 0.144 RESID 58 (D): 4.945 -0.540 -1.353 -0.854 -1.232 0.514 RESID 59 (S): -0.850 0.121 -1.171 -3.271 0.190 -0.304 RESID 60 (S): 1.650 0.009 0.446 0.772 2.086 -0.010 RESID 61 (S): 1.652 0.087 -1.404 -2.025 -0.130 0.357 RESID 62 (T): -2.756 0.191 -1.558 -3.288 1.023 0.416 RESID 63 (S): -0.158 0.258 -0.823 -2.558 0.760 -0.016 RESID 64 (A): 2.980 0.165 -0.019 -1.875 0.884 0.657 RESID 65 (T): 0.625 0.104 0.071 -2.721 1.425 0.535 RESID 66 (Q): 2.112 -0.335 0.395 0.320 -1.494 0.918 RESID 67 (A): 1.131 -0.645 0.223 0.729 -0.939 0.022 RESID 68 (E): 0.240 0.084 ----- -1.091 0.648 -0.239 RESID 69 (K): 0.665 -0.017 -0.528 -0.329 0.550 -0.088 RESID 70 (E): 2.097 -0.119 1.002 -0.218 -0.027 0.598 RESID 71 (E): 3.656 -0.199 0.171 0.918 -0.686 0.307 RESID 72 (V): 0.667 -0.392 1.754 -0.825 0.759 -0.035 RESID 73 (D): 6.043 -0.451 1.064 1.165 -0.513 -0.161 RESID 74 (S): 0.998 -0.451 -1.221 2.452 -0.393 0.663 RESID 75 (R): -1.638 0.137 -0.237 1.336 0.912 -0.177 RESID 76 (S): -1.649 0.732 -0.343 0.828 0.042 -0.006 RESID 77 (I): -0.844 0.083 0.307 -0.608 -0.533 0.390 RESID 78 (Y): -2.593 0.490 0.102 -0.730 0.891 0.008 RESID 79 (V): -1.489 0.390 -0.676 -0.937 1.759 0.631 RESID 80 (G): -0.339 ----- -0.031 1.329 ----- 0.770 RESID 81 (N): 1.376 -0.359 -1.063 -1.024 0.130 -1.082 RESID 82 (V): 0.494 -0.651 1.348 -0.245 -0.727 -0.833 RESID 83 (D): 8.689 1.083 ----- 1.605 1.885 0.282 RESID 84 (Y): 3.920 0.168 1.913 0.333 -0.558 -0.043 RESID 85 (A): 1.044 -0.092 1.425 0.987 0.431 0.583 RESID 86 (C): -0.892 -0.109 -0.134 2.548 -1.456 0.257 RESID 87 (T): -3.480 0.014 0.424 -0.007 -0.550 -1.102 RESID 88 (P): ----- -0.118 ----- 0.243 -0.395 ----- RESID 89 (E): -2.135 -0.056 -0.277 1.099 0.216 -0.165 RESID 90 (E): 3.259 -0.200 0.671 0.383 2.064 -0.732 RESID 91 (V): -1.248 0.193 -0.158 0.993 -0.226 0.273 RESID 92 (Q): 0.970 -0.300 -0.513 1.810 -0.582 0.321 RESID 93 (Q): -0.420 -0.033 0.562 1.053 -0.231 0.136 RESID 94 (H): -0.609 -0.223 -1.533 0.432 2.074 0.479 RESID 95 (F): ----- -0.131 ----- 1.569 3.231 ----- RESID 96 (Q): 0.691 -0.218 -0.980 0.629 -0.317 0.134 RESID 97 (S): -1.244 0.020 0.857 -1.094 -0.866 0.426 RESID 98 (C): 2.025 -0.397 -0.499 0.997 -0.650 0.360 RESID 99 (G): -2.012 ----- -2.070 -0.194 ----- -0.673 RESID 100 (T): -0.110 0.301 1.739 1.172 -0.563 2.029 RESID 101 (V): 7.697 -0.530 0.681 3.404 -1.869 1.181 RESID 102 (N): -0.919 -0.183 -0.111 -0.539 0.258 0.115 RESID 103 (R): -1.699 -0.307 0.031 1.166 -0.713 -0.284 RESID 104 (V): 2.908 -0.491 0.224 0.394 -1.764 0.204 RESID 105 (T): -1.244 -0.091 1.028 -0.008 0.597 1.162 RESID 106 (I): 1.456 -0.910 1.502 2.157 -3.460 0.626 RESID 107 (L): 0.086 -0.512 1.729 0.691 -5.049 -1.058 RESID 108 (T): 1.496 0.686 1.341 -2.584 3.449 0.498 RESID 109 (D): -5.243 0.209 3.063 -2.222 0.182 0.291 RESID 110 (K): ----- -0.459 ----- 2.212 -1.344 ----- RESID 111 (F): -0.475 -0.028 0.032 -0.712 -1.450 -0.892 RESID 112 (G): 0.924 ----- 0.198 0.515 ----- 0.338 RESID 113 (Q): 1.533 0.011 0.369 0.294 -0.921 0.128 RESID 114 (P): ----- -0.010 ----- -0.130 0.411 ----- RESID 115 (K): -4.992 0.529 -1.064 -0.433 1.283 0.105 RESID 116 (G): 2.418 ----- -1.628 0.635 ----- 0.736 RESID 117 (F): -6.502 1.202 -1.459 -1.885 6.731 -0.193 RESID 118 (A): -6.048 -0.333 0.179 -0.571 0.063 1.247 RESID 119 (Y): 1.541 0.427 2.272 -1.343 -0.449 0.844 RESID 120 (V): 3.433 -0.941 -2.471 1.959 -1.559 0.084 RESID 121 (E): 6.284 -0.232 0.985 0.097 -0.887 -0.325 RESID 122 (F): 6.991 0.206 0.914 -0.174 -0.998 1.171 RESID 123 (V): -0.713 -0.190 0.252 1.512 1.303 0.795 RESID 124 (E): -0.599 0.190 -0.172 -0.910 0.122 1.141 RESID 125 (I): -3.308 0.033 1.060 -0.554 0.303 0.095 RESID 126 (D): -1.291 -0.052 -1.209 -2.170 -0.660 -0.021 RESID 127 (A): -2.060 -0.320 -0.527 -0.330 1.524 -0.836 RESID 128 (V): -2.373 -0.539 -0.351 1.769 -0.139 -0.227 RESID 129 (Q): -4.665 -0.008 0.229 -1.130 -0.489 -1.259 RESID 130 (N): -1.617 -0.060 0.378 -0.604 -1.320 -0.789 RESID 131 (A): 0.786 0.167 0.708 0.649 0.593 0.853 RESID 132 (L): 1.579 -0.136 2.205 0.898 -0.928 -0.147 RESID 133 (L): -2.179 0.133 0.560 -0.928 -2.621 0.054 RESID 134 (L): -1.125 -0.015 2.597 0.007 3.041 -0.280 RESID 135 (N): -1.504 -0.415 0.209 3.522 -1.691 -1.059 RESID 136 (E): -2.371 -0.207 0.444 1.573 0.434 0.176 RESID 137 (T): -10.630 0.048 -0.726 -1.183 0.774 -0.850 RESID 138 (E): -2.465 0.080 1.261 -0.580 -0.307 0.033 RESID 139 (L): -1.139 -0.130 0.733 -0.172 0.572 -0.484 RESID 140 (H): 8.479 0.397 1.904 -1.032 -0.018 0.692 RESID 141 (G): -1.125 ----- -0.563 0.464 ----- 0.494 RESID 142 (R): -0.634 -0.066 -0.144 -0.120 0.401 -0.622 RESID 143 (Q): -3.171 -0.564 1.388 0.517 -0.340 -0.144 RESID 144 (L): 5.575 -0.633 1.319 2.542 -0.326 0.740 RESID 145 (K): 0.178 0.285 2.350 -1.252 -1.518 -1.076 RESID 146 (V): -2.584 -0.222 -0.843 0.856 1.435 0.889 RESID 147 (S): -1.336 0.044 -0.716 1.020 0.496 0.058 RESID 148 (A): -2.728 0.168 -0.052 0.476 -0.527 0.330 RESID 149 (K): -2.720 -0.163 0.054 3.313 1.409 -0.186 RESID 150 (R): -4.599 -0.095 -0.560 1.660 2.661 0.517 RESID 151 (T): -1.941 0.077 -0.034 -1.533 0.059 0.051 RESID 152 (N): -2.417 -0.163 0.032 0.714 -1.010 0.187 RESID 153 (I): 3.230 -0.258 0.034 -0.851 1.300 -0.163 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 108 Average Difference: -0.231 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 117 Average Difference: 0.035 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 102 Average Difference: -0.155 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.514 ppm Count: 112 Average Difference: -0.025 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 106 Average Difference: -0.079 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 108 Average Difference: -0.148 +/- 0.580 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.830 -3.405 RESID 41 (A): HA 4.053 4.053 4.519 -0.466 RESID 41 (A): C 177.959 177.959 176.093 1.866 RESID 41 (A): CA 52.695 52.695 51.673 1.022 RESID 41 (A): CB 18.996 18.996 20.398 -1.402 RESID 41 (A): H 7.929 7.929 7.926 0.003 RESID 42 (L): N 120.311 120.311 121.564 -1.253 RESID 42 (L): HA 4.319 4.319 4.487 -0.168 RESID 42 (L): C 177.579 177.579 176.125 1.454 RESID 42 (L): CA 55.743 55.743 55.261 0.482 RESID 42 (L): CB 41.950 41.950 40.724 1.226 RESID 42 (L): H 8.136 8.136 8.133 0.003 RESID 43 (R): N 121.516 121.516 125.376 -3.860 RESID 43 (R): HA 4.343 4.343 4.437 -0.094 RESID 43 (R): C 177.096 177.096 175.247 1.849 RESID 43 (R): CA 59.676 59.676 55.609 4.067 RESID 43 (R): CB 32.908 32.908 32.881 0.027 RESID 43 (R): H 8.050 8.050 7.889 0.161 RESID 45 (M): N 119.460 119.460 115.229 4.231 RESID 45 (M): HA 4.338 4.338 4.518 -0.180 RESID 45 (M): CA 56.060 56.060 56.797 -0.737 RESID 45 (M): CB 29.770 29.770 31.296 -1.526 RESID 45 (M): H 8.480 8.480 8.006 0.474 RESID 46 (Q): N 122.270 122.270 120.535 1.735 RESID 46 (Q): HA 4.330 4.330 4.186 0.144 RESID 46 (Q): CA 55.898 55.898 58.244 -2.346 RESID 46 (Q): CB 28.840 28.840 28.280 0.560 RESID 46 (Q): H 8.430 8.430 8.376 0.054 RESID 47 (A): N 122.720 122.720 121.486 1.234 RESID 47 (A): HA 4.226 4.226 4.194 0.032 RESID 47 (A): C 177.804 177.804 178.081 -0.277 RESID 47 (A): CA 53.096 53.096 53.715 -0.619 RESID 47 (A): CB 19.380 19.380 18.184 1.196 RESID 47 (A): H 8.280 8.280 7.722 0.558 RESID 48 (K): N 119.580 119.580 119.225 0.355 RESID 48 (K): HA 4.012 4.012 4.207 -0.195 RESID 48 (K): CA 57.290 57.290 57.711 -0.421 RESID 48 (K): CB 32.085 32.085 32.379 -0.294 RESID 48 (K): H 8.080 8.080 7.355 0.725 RESID 49 (V): N 121.030 121.030 121.297 -0.267 RESID 49 (V): HA 4.070 4.070 3.695 0.375 RESID 49 (V): CA 62.291 62.291 64.952 -2.661 RESID 49 (V): CB 32.550 32.550 31.915 0.635 RESID 49 (V): H 8.090 8.090 7.449 0.641 RESID 50 (E): N 118.970 118.970 117.163 1.807 RESID 50 (E): HA 4.305 4.305 4.044 0.261 RESID 50 (E): C 176.820 176.820 177.456 -0.636 RESID 50 (E): CA 56.334 56.334 58.807 -2.473 RESID 50 (E): CB 31.026 31.026 29.323 1.704 RESID 50 (E): H 8.250 8.250 7.701 0.549 RESID 51 (K): N 121.840 121.840 117.303 4.537 RESID 51 (K): HA 4.192 4.192 4.271 -0.079 RESID 51 (K): C 177.652 177.652 178.478 -0.826 RESID 51 (K): CA 57.012 57.012 58.178 -1.166 RESID 51 (K): CB 29.520 29.520 33.471 -3.951 RESID 51 (K): H 8.010 8.010 7.846 0.164 RESID 52 (E): N 121.184 121.184 119.918 1.266 RESID 52 (E): HA 4.296 4.296 4.084 0.212 RESID 52 (E): C 176.384 176.384 179.101 -2.717 RESID 52 (E): CA 57.415 57.415 58.866 -1.451 RESID 52 (E): CB 30.386 30.386 29.112 1.274 RESID 52 (E): H 8.285 8.285 7.929 0.356 RESID 53 (M): N 121.967 121.967 117.032 4.935 RESID 53 (M): HA 4.273 4.273 4.368 -0.095 RESID 53 (M): C 176.401 176.401 177.579 -1.178 RESID 53 (M): CA 55.186 55.186 58.040 -2.854 RESID 53 (M): CB 33.173 33.173 32.195 0.978 RESID 53 (M): H 8.255 8.255 7.939 0.316 RESID 54 (G): N 110.280 110.280 104.746 5.534 RESID 54 (G): C 174.176 174.176 173.344 0.832 RESID 54 (G): CA 45.520 45.520 44.803 0.717 RESID 54 (G): H 8.500 8.500 8.041 0.459 RESID 55 (A): N 123.420 123.420 122.435 0.985 RESID 55 (A): HA 4.363 4.363 4.744 -0.381 RESID 55 (A): C 177.558 177.558 176.908 0.650 RESID 55 (A): CA 52.550 52.550 51.893 0.657 RESID 55 (A): CB 19.250 19.250 19.355 -0.104 RESID 55 (A): H 7.940 7.940 7.838 0.102 RESID 56 (V): N 119.580 119.580 116.731 2.849 RESID 56 (V): HA 4.126 4.126 3.701 0.425 RESID 56 (V): C 178.069 178.069 176.511 1.558 RESID 56 (V): CA 62.470 62.470 63.858 -1.387 RESID 56 (V): CB 32.890 32.890 31.259 1.631 RESID 56 (V): H 8.080 8.080 7.555 0.525 RESID 57 (Q): N 124.180 124.180 116.814 7.366 RESID 57 (Q): HA 4.285 4.285 4.102 0.183 RESID 57 (Q): C 175.606 175.606 175.983 -0.377 RESID 57 (Q): CA 56.080 56.080 57.998 -1.918 RESID 57 (Q): CB 29.890 29.890 28.140 1.750 RESID 57 (Q): H 8.450 8.450 7.906 0.544 RESID 58 (D): N 122.320 122.320 119.474 2.846 RESID 58 (D): HA 4.140 4.140 4.733 -0.593 RESID 58 (D): C 176.480 176.480 178.335 -1.855 RESID 58 (D): CA 54.240 54.240 55.474 -1.234 RESID 58 (D): CB 41.380 41.380 42.393 -1.013 RESID 58 (D): H 8.420 8.420 8.084 0.336 RESID 59 (S): N 117.270 117.270 116.565 0.705 RESID 59 (S): HA 4.480 4.480 4.327 0.153 RESID 59 (S): C 174.918 174.918 175.486 -0.568 RESID 59 (S): CA 58.690 58.690 61.788 -3.098 RESID 59 (S): CB 63.700 63.700 63.649 0.051 RESID 59 (S): H 8.430 8.430 8.546 -0.116 RESID 60 (S): N 117.890 117.890 114.652 3.238 RESID 60 (S): HA 4.460 4.460 4.644 -0.184 RESID 60 (S): C 174.868 174.868 173.964 0.904 RESID 60 (S): CA 59.070 59.070 57.776 1.294 RESID 60 (S): CB 63.800 63.800 62.977 0.823 RESID 60 (S): H 8.450 8.450 7.990 0.460 RESID 61 (S): N 117.500 117.500 116.638 0.862 RESID 61 (S): HA 4.627 4.627 4.384 0.243 RESID 61 (S): C 174.819 174.819 176.575 -1.756 RESID 61 (S): CA 58.760 58.760 60.663 -1.903 RESID 61 (S): CB 63.670 63.670 63.122 0.548 RESID 61 (S): H 8.280 8.280 7.528 0.752 RESID 62 (T): N 115.660 115.660 116.647 -0.987 RESID 62 (T): HA 4.382 4.382 4.134 0.248 RESID 62 (T): C 174.830 174.830 176.231 -1.401 RESID 62 (T): CA 62.000 62.000 65.683 -3.683 RESID 62 (T): CB 69.680 69.680 68.664 1.016 RESID 62 (T): H 8.160 8.160 8.369 -0.209 RESID 63 (S): N 118.100 118.100 118.082 0.018 RESID 63 (S): HA 4.453 4.453 4.213 0.240 RESID 63 (S): C 174.634 174.634 175.301 -0.667 RESID 63 (S): CA 58.590 58.590 61.458 -2.868 RESID 63 (S): CB 63.580 63.580 62.868 0.712 RESID 63 (S): H 8.290 8.290 7.580 0.710 RESID 64 (A): N 126.120 126.120 122.832 3.288 RESID 64 (A): HA 4.407 4.407 4.279 0.128 RESID 64 (A): C 178.376 178.376 178.334 0.042 RESID 64 (A): CA 53.110 53.110 55.035 -1.925 RESID 64 (A): CB 19.350 19.350 18.491 0.859 RESID 64 (A): H 8.300 8.300 7.619 0.681 RESID 65 (T): N 112.880 112.880 112.230 0.650 RESID 65 (T): HA 4.288 4.288 4.188 0.100 RESID 65 (T): C 175.222 175.222 175.059 0.163 RESID 65 (T): CA 62.200 62.200 64.936 -2.736 RESID 65 (T): CB 70.040 70.040 68.607 1.433 RESID 65 (T): H 8.200 8.200 7.588 0.612 RESID 66 (Q): N 122.291 122.291 120.311 1.980 RESID 66 (Q): HA 4.100 4.100 4.427 -0.327 RESID 66 (Q): C 176.660 176.660 176.266 0.394 RESID 66 (Q): CA 57.275 57.275 56.925 0.350 RESID 66 (Q): CB 28.326 28.326 29.670 -1.344 RESID 66 (Q): H 8.418 8.418 7.466 0.952 RESID 67 (A): N 122.730 122.730 121.841 0.889 RESID 67 (A): HA 4.052 4.052 4.447 -0.395 RESID 67 (A): C 179.462 179.462 179.453 0.009 RESID 67 (A): CA 54.071 54.071 54.142 -0.071 RESID 67 (A): CB 18.405 18.405 18.962 -0.557 RESID 67 (A): H 8.284 8.284 8.324 -0.040 RESID 68 (E): N 119.592 119.592 119.192 0.400 RESID 68 (E): HA 4.079 4.079 3.998 0.081 RESID 68 (E): CA 57.847 57.847 58.930 -1.083 RESID 68 (E): CB 29.997 29.997 29.209 0.788 RESID 68 (E): H 8.078 8.078 8.338 -0.260 RESID 69 (K): N 121.015 121.015 119.983 1.032 RESID 69 (K): HA 4.004 4.004 4.013 -0.009 RESID 69 (K): C 177.871 177.871 178.429 -0.558 RESID 69 (K): CA 58.544 58.544 58.849 -0.305 RESID 69 (K): CB 32.503 32.503 31.962 0.541 RESID 69 (K): H 8.090 8.090 7.975 0.115 RESID 70 (E): N 118.996 118.996 117.999 0.997 RESID 70 (E): HA 4.029 4.029 4.181 -0.152 RESID 70 (E): C 178.364 178.364 178.067 0.297 RESID 70 (E): CA 58.669 58.669 58.833 -0.164 RESID 70 (E): CB 29.550 29.550 29.498 0.052 RESID 70 (E): H 8.251 8.251 7.752 0.499 RESID 71 (E): N 121.851 121.851 118.925 2.926 RESID 71 (E): HA 4.020 4.020 4.298 -0.278 RESID 71 (E): C 178.705 178.705 178.653 0.052 RESID 71 (E): CA 59.365 59.365 58.225 1.140 RESID 71 (E): CB 29.411 29.411 30.155 -0.744 RESID 71 (E): H 8.005 8.005 7.754 0.251 RESID 72 (V): N 120.572 120.572 122.118 -1.546 RESID 72 (V): HA 3.659 3.659 4.143 -0.484 RESID 72 (V): C 179.869 179.869 177.797 2.072 RESID 72 (V): CA 65.318 65.318 66.298 -0.980 RESID 72 (V): CB 32.241 32.241 31.648 0.593 RESID 72 (V): H 7.844 7.844 7.898 -0.054 RESID 73 (D): N 123.749 123.749 117.446 6.303 RESID 73 (D): HA 4.107 4.107 4.543 -0.436 RESID 73 (D): C 178.853 178.853 177.998 0.855 RESID 73 (D): CA 57.833 57.833 56.730 1.103 RESID 73 (D): CB 39.721 39.721 40.390 -0.669 RESID 73 (D): H 8.602 8.602 8.674 -0.072 RESID 74 (S): N 115.484 115.484 113.671 1.813 RESID 74 (S): HA 4.308 4.308 4.490 -0.182 RESID 74 (S): C 173.357 173.357 174.945 -1.588 RESID 74 (S): CA 61.037 61.037 59.587 1.450 RESID 74 (S): CB 63.406 63.406 63.681 -0.275 RESID 74 (S): H 8.098 8.098 7.439 0.659 RESID 75 (R): N 118.929 118.929 122.147 -3.218 RESID 75 (R): HA 4.698 4.698 4.599 0.099 RESID 75 (R): C 174.593 174.593 174.997 -0.404 RESID 75 (R): CA 55.882 55.882 54.674 1.208 RESID 75 (R): CB 30.665 30.665 29.649 1.016 RESID 75 (R): H 7.295 7.295 7.486 -0.191 RESID 76 (S): N 112.430 112.430 114.064 -1.634 RESID 76 (S): HA 6.060 6.060 5.412 0.648 RESID 76 (S): C 172.876 172.876 173.218 -0.342 RESID 76 (S): CA 57.140 57.140 56.365 0.775 RESID 76 (S): CB 66.790 66.790 66.957 -0.167 RESID 76 (S): H 7.480 7.480 7.492 -0.012 RESID 77 (I): N 113.480 113.480 114.447 -0.967 RESID 77 (I): HA 5.040 5.040 5.048 -0.008 RESID 77 (I): C 173.901 173.901 173.667 0.234 RESID 77 (I): CA 59.300 59.300 59.826 -0.526 RESID 77 (I): CB 41.100 41.100 41.696 -0.596 RESID 77 (I): H 8.910 8.910 8.549 0.361 RESID 78 (Y): N 123.410 123.410 126.128 -2.718 RESID 78 (Y): HA 5.288 5.288 4.848 0.440 RESID 78 (Y): C 173.904 173.904 174.026 -0.122 RESID 78 (Y): CA 56.100 56.100 56.971 -0.871 RESID 78 (Y): CB 41.270 41.270 40.193 1.077 RESID 78 (Y): H 9.200 9.200 9.296 -0.096 RESID 79 (V): N 127.570 127.570 129.553 -1.983 RESID 79 (V): HA 4.903 4.903 4.693 0.210 RESID 79 (V): C 174.037 174.037 175.078 -1.041 RESID 79 (V): CA 60.220 60.220 61.353 -1.133 RESID 79 (V): CB 33.800 33.800 32.023 1.777 RESID 79 (V): H 9.020 9.020 8.358 0.662 RESID 80 (G): N 112.870 112.870 113.360 -0.490 RESID 80 (G): C 173.042 173.042 173.160 -0.118 RESID 80 (G): CA 43.730 43.730 42.912 0.818 RESID 80 (G): H 9.660 9.660 9.019 0.641 RESID 81 (N): N 116.490 116.490 115.615 0.875 RESID 81 (N): HA 4.187 4.187 4.317 -0.130 RESID 81 (N): C 173.561 173.561 174.537 -0.976 RESID 81 (N): CA 53.290 53.290 54.131 -0.841 RESID 81 (N): CB 37.640 37.640 37.951 -0.311 RESID 81 (N): H 7.910 7.910 9.003 -1.093 RESID 82 (V): N 116.730 116.730 116.195 0.535 RESID 82 (V): HA 3.415 3.415 3.924 -0.509 RESID 82 (V): C 176.957 176.957 175.498 1.459 RESID 82 (V): CA 61.610 61.610 61.698 -0.088 RESID 82 (V): CB 31.660 31.660 32.541 -0.881 RESID 82 (V): H 7.340 7.340 7.632 -0.292 RESID 83 (D): N 130.560 130.560 121.616 8.944 RESID 83 (D): HA 5.600 5.600 4.370 1.230 RESID 83 (D): CA 55.780 55.780 54.502 1.278 RESID 83 (D): CB 44.330 44.330 40.984 3.346 RESID 83 (D): H 8.870 8.870 8.303 0.567 RESID 84 (Y): N 125.410 125.410 120.418 4.992 RESID 84 (Y): HA 4.389 4.389 4.236 0.153 RESID 84 (Y): C 176.793 176.793 175.454 1.339 RESID 84 (Y): CA 58.920 58.920 59.648 -0.728 RESID 84 (Y): CB 37.110 37.110 37.863 -0.753 RESID 84 (Y): H 8.160 8.160 8.173 -0.013 RESID 85 (A): N 120.500 120.500 120.259 0.241 RESID 85 (A): HA 4.258 4.258 4.369 -0.111 RESID 85 (A): C 178.380 178.380 176.336 2.044 RESID 85 (A): CA 52.010 52.010 50.708 1.302 RESID 85 (A): CB 19.060 19.060 18.093 0.967 RESID 85 (A): H 8.770 8.770 7.249 1.521 RESID 86 (C): N 117.350 117.350 118.985 -1.635 RESID 86 (C): HA 4.340 4.340 4.217 0.123 RESID 86 (C): C 174.871 174.871 174.426 0.445 RESID 86 (C): CA 60.640 60.640 59.447 1.193 RESID 86 (C): CB 27.700 27.700 29.649 -1.949 RESID 86 (C): H 7.610 7.610 7.388 0.222 RESID 87 (T): N 114.580 114.580 118.292 -3.712 RESID 87 (T): HA 4.811 4.811 4.663 0.148 RESID 87 (T): C 174.044 174.044 173.632 0.412 RESID 87 (T): CA 58.900 58.900 58.814 0.086 RESID 87 (T): CB 68.920 68.920 69.240 -0.320 RESID 87 (T): H 8.170 8.170 9.359 -1.189 RESID 88 (P): HA 3.990 3.990 4.090 -0.100 RESID 88 (P): CA 65.876 65.876 65.571 0.305 RESID 88 (P): CB 31.403 31.403 31.900 -0.497 RESID 89 (E): N 116.830 116.830 117.758 -0.928 RESID 89 (E): HA 4.014 4.014 4.028 -0.014 RESID 89 (E): C 178.625 178.625 178.777 -0.152 RESID 89 (E): CA 60.750 60.750 60.547 0.203 RESID 89 (E): CB 28.880 28.880 28.812 0.068 RESID 89 (E): H 8.730 8.730 9.036 -0.306 RESID 90 (E): N 121.420 121.420 119.175 2.245 RESID 90 (E): HA 4.007 4.007 4.022 -0.015 RESID 90 (E): C 179.643 179.643 178.482 1.161 RESID 90 (E): CA 59.460 59.460 58.983 0.477 RESID 90 (E): CB 31.050 31.050 29.193 1.857 RESID 90 (E): H 7.910 7.910 7.678 0.232 RESID 91 (V): N 119.490 119.490 120.391 -0.901 RESID 91 (V): HA 3.583 3.583 3.346 0.237 RESID 91 (V): C 177.513 177.513 177.676 -0.163 RESID 91 (V): CA 66.740 66.740 65.449 1.291 RESID 91 (V): CB 31.280 31.280 31.273 0.007 RESID 91 (V): H 7.580 7.580 7.279 0.301 RESID 92 (Q): N 119.870 119.870 118.822 1.048 RESID 92 (Q): HA 3.696 3.696 3.951 -0.255 RESID 92 (Q): C 177.791 177.791 178.280 -0.489 RESID 92 (Q): CA 60.560 60.560 58.742 1.817 RESID 92 (Q): CB 27.620 27.620 28.044 -0.424 RESID 92 (Q): H 8.750 8.750 8.240 0.510 RESID 93 (Q): N 116.050 116.050 117.582 -1.532 RESID 93 (Q): HA 4.005 4.005 3.978 0.027 RESID 93 (Q): C 177.995 177.995 177.555 0.440 RESID 93 (Q): CA 58.650 58.650 57.996 0.654 RESID 93 (Q): CB 28.290 28.290 28.485 -0.195 RESID 93 (Q): H 8.370 8.370 8.067 0.303 RESID 94 (H): N 119.340 119.340 119.571 -0.231 RESID 94 (H): HA 4.046 4.046 4.335 -0.289 RESID 94 (H): C 176.123 176.123 177.790 -1.667 RESID 94 (H): CA 59.600 59.600 59.659 -0.059 RESID 94 (H): CB 32.070 32.070 30.087 1.983 RESID 94 (H): H 7.720 7.720 7.410 0.310 RESID 95 (F): HA 4.550 4.550 4.996 -0.446 RESID 95 (F): CA 58.862 58.862 56.986 1.876 RESID 95 (F): CB 40.836 40.836 37.766 3.071 RESID 96 (Q): N 120.730 120.730 119.935 0.795 RESID 96 (Q): HA 4.162 4.162 4.508 -0.346 RESID 96 (Q): C 176.205 176.205 177.252 -1.047 RESID 96 (Q): CA 58.720 58.720 58.096 0.624 RESID 96 (Q): CB 27.910 27.910 28.329 -0.419 RESID 96 (Q): H 7.800 7.800 7.656 0.144 RESID 97 (S): N 113.500 113.500 114.614 -1.114 RESID 97 (S): HA 4.318 4.318 4.273 0.045 RESID 97 (S): C 175.901 175.901 174.923 0.978 RESID 97 (S): CA 59.720 59.720 60.762 -1.042 RESID 97 (S): CB 62.380 62.380 63.206 -0.826 RESID 97 (S): H 8.380 8.380 7.920 0.460 RESID 98 (C): N 119.480 119.480 118.211 1.269 RESID 98 (C): HA 4.076 4.076 4.614 -0.538 RESID 98 (C): C 173.946 173.946 174.564 -0.618 RESID 98 (C): CA 61.130 61.130 60.365 0.765 RESID 98 (C): CB 28.890 28.890 30.186 -1.296 RESID 98 (C): H 8.180 8.180 7.585 0.595 RESID 99 (G): N 104.740 104.740 105.913 -1.173 RESID 99 (G): C 170.284 170.284 172.224 -1.940 RESID 99 (G): CA 44.340 44.340 44.895 -0.555 RESID 99 (G): H 7.370 7.370 8.001 -0.631 RESID 100 (T): N 118.030 118.030 118.345 -0.315 RESID 100 (T): HA 4.276 4.276 3.917 0.359 RESID 100 (T): C 175.012 175.012 173.444 1.568 RESID 100 (T): CA 63.640 63.640 62.552 1.088 RESID 100 (T): CB 68.070 68.070 68.733 -0.663 RESID 100 (T): H 10.040 10.040 8.038 2.002 RESID 101 (V): N 130.480 130.480 123.968 6.512 RESID 101 (V): HA 3.740 3.740 4.228 -0.488 RESID 101 (V): C 175.150 175.150 174.555 0.595 RESID 101 (V): CA 63.410 63.410 59.836 3.574 RESID 101 (V): CB 32.480 32.480 33.494 -1.014 RESID 101 (V): H 9.160 9.160 8.093 1.067 RESID 102 (N): N 127.580 127.580 129.066 -1.486 RESID 102 (N): HA 4.781 4.781 4.927 -0.146 RESID 102 (N): C 174.958 174.958 174.725 0.233 RESID 102 (N): CA 53.820 53.820 54.151 -0.332 RESID 102 (N): CB 40.800 40.800 40.499 0.301 RESID 102 (N): H 9.510 9.510 9.462 0.048 RESID 103 (R): N 115.420 115.420 117.715 -2.295 RESID 103 (R): HA 4.424 4.424 4.617 -0.193 RESID 103 (R): C 173.481 173.481 173.404 0.077 RESID 103 (R): CA 56.220 56.220 55.443 0.777 RESID 103 (R): CB 33.790 33.790 34.447 -0.657 RESID 103 (R): H 7.460 7.460 7.731 -0.271 RESID 104 (V): N 125.340 125.340 122.972 2.368 RESID 104 (V): HA 4.623 4.623 5.059 -0.436 RESID 104 (V): C 174.574 174.574 174.330 0.244 RESID 104 (V): CA 61.340 61.340 60.848 0.492 RESID 104 (V): CB 34.240 34.240 35.767 -1.527 RESID 104 (V): H 8.680 8.680 8.463 0.217 RESID 105 (T): N 123.560 123.560 124.885 -1.325 RESID 105 (T): HA 4.505 4.505 4.626 -0.121 RESID 105 (T): C 173.548 173.548 172.721 0.827 RESID 105 (T): CA 61.250 61.250 61.389 -0.139 RESID 105 (T): CB 70.950 70.950 70.592 0.358 RESID 105 (T): H 8.950 8.950 7.536 1.414 RESID 106 (I): N 128.490 128.490 127.227 1.263 RESID 106 (I): HA 4.113 4.113 5.142 -1.029 RESID 106 (I): C 175.683 175.683 174.393 1.290 RESID 106 (I): CA 61.250 61.250 59.116 2.134 RESID 106 (I): CB 37.080 37.080 40.505 -3.425 RESID 106 (I): H 9.090 9.090 8.522 0.568 RESID 107 (L): N 129.960 129.960 129.721 0.239 RESID 107 (L): HA 4.371 4.371 4.890 -0.519 RESID 107 (L): C 176.597 176.597 174.906 1.691 RESID 107 (L): CA 54.764 54.764 54.348 0.416 RESID 107 (L): CB 41.380 41.380 46.445 -5.065 RESID 107 (L): H 8.100 8.100 9.197 -1.097 RESID 108 (T): N 120.520 120.520 119.009 1.511 RESID 108 (T): HA 5.052 5.052 4.460 0.592 RESID 108 (T): C 174.742 174.742 173.412 1.330 RESID 108 (T): CA 59.150 59.150 61.491 -2.341 RESID 108 (T): CB 72.610 72.610 69.233 3.377 RESID 108 (T): H 8.770 8.770 8.297 0.473 RESID 109 (D): N 120.490 120.490 125.560 -5.070 RESID 109 (D): HA 4.699 4.699 4.660 0.039 RESID 109 (D): C 178.486 178.486 176.005 2.481 RESID 109 (D): CA 52.180 52.180 54.501 -2.321 RESID 109 (D): CB 41.900 41.900 42.495 -0.595 RESID 109 (D): H 8.780 8.780 8.730 0.050 RESID 110 (K): HA 4.046 4.046 4.556 -0.510 RESID 110 (K): CA 58.126 58.126 56.099 2.027 RESID 110 (K): CB 31.111 31.111 32.065 -0.954 RESID 111 (F): N 119.280 119.280 119.336 -0.056 RESID 111 (F): HA 4.739 4.739 4.769 -0.030 RESID 111 (F): C 176.204 176.204 176.197 0.007 RESID 111 (F): CA 57.000 57.000 58.395 -1.395 RESID 111 (F): CB 38.870 38.870 40.660 -1.790 RESID 111 (F): H 8.140 8.140 9.095 -0.955 RESID 112 (G): N 108.500 108.500 107.525 0.975 RESID 112 (G): C 174.044 174.044 173.955 0.089 RESID 112 (G): CA 45.310 45.310 44.891 0.419 RESID 112 (G): H 8.160 8.160 7.934 0.226 RESID 113 (Q): N 121.800 121.800 120.263 1.537 RESID 113 (Q): HA 4.657 4.657 4.808 -0.151 RESID 113 (Q): C 173.975 173.975 173.901 0.074 RESID 113 (Q): CA 52.860 52.860 52.511 0.349 RESID 113 (Q): CB 28.210 28.210 29.113 -0.903 RESID 113 (Q): H 8.550 8.550 8.748 -0.198 RESID 114 (P): HA 4.375 4.375 4.273 0.102 RESID 114 (P): CA 63.139 63.139 63.189 -0.050 RESID 114 (P): CB 32.503 32.503 31.288 1.215 RESID 115 (K): N 118.340 118.340 124.626 -6.286 RESID 115 (K): HA 4.476 4.476 3.907 0.569 RESID 115 (K): C 176.793 176.793 177.738 -0.945 RESID 115 (K): CA 56.210 56.210 56.915 -0.705 RESID 115 (K): CB 34.450 34.450 32.974 1.476 RESID 115 (K): H 8.230 8.230 7.839 0.391 RESID 116 (G): N 108.590 108.590 105.665 2.925 RESID 116 (G): C 173.334 173.334 174.764 -1.430 RESID 116 (G): CA 45.450 45.450 44.610 0.840 RESID 116 (G): H 8.970 8.970 8.147 0.823 RESID 117 (F): N 115.720 115.720 121.796 -6.076 RESID 117 (F): HA 5.602 5.602 4.345 1.257 RESID 117 (F): C 173.203 173.203 174.774 -1.571 RESID 117 (F): CA 55.280 55.280 58.497 -3.217 RESID 117 (F): CB 44.290 44.290 37.843 6.447 RESID 117 (F): H 7.390 7.390 7.244 0.146 RESID 118 (A): N 120.800 120.800 126.362 -5.562 RESID 118 (A): HA 5.216 5.216 5.721 -0.505 RESID 118 (A): C 175.150 175.150 175.149 0.001 RESID 118 (A): CA 50.100 50.100 50.532 -0.432 RESID 118 (A): CB 23.490 23.490 23.447 0.043 RESID 118 (A): H 9.290 9.290 8.088 1.202 RESID 119 (Y): N 116.410 116.410 114.097 2.313 RESID 119 (Y): HA 5.929 5.929 5.404 0.525 RESID 119 (Y): C 176.163 176.163 173.256 2.907 RESID 119 (Y): CA 54.730 54.730 56.709 -1.979 RESID 119 (Y): CB 40.530 40.530 40.898 -0.368 RESID 119 (Y): H 8.690 8.690 7.823 0.867 RESID 120 (V): N 122.040 122.040 118.216 3.824 RESID 120 (V): HA 4.313 4.313 5.271 -0.958 RESID 120 (V): C 172.571 172.571 174.979 -2.408 RESID 120 (V): CA 61.570 61.570 59.448 2.122 RESID 120 (V): CB 33.090 33.090 34.929 -1.839 RESID 120 (V): H 8.180 8.180 8.151 0.029 RESID 121 (E): N 127.660 127.660 121.956 5.704 RESID 121 (E): HA 4.756 4.756 5.067 -0.311 RESID 121 (E): C 175.608 175.608 174.696 0.912 RESID 121 (E): CA 54.320 54.320 54.152 0.168 RESID 121 (E): CB 32.770 32.770 33.689 -0.919 RESID 121 (E): H 8.540 8.540 8.788 -0.248 RESID 122 (F): N 127.040 127.040 118.978 8.062 RESID 122 (F): HA 5.243 5.243 4.782 0.461 RESID 122 (F): C 175.428 175.428 174.142 1.286 RESID 122 (F): CA 56.960 56.960 57.277 -0.317 RESID 122 (F): CB 41.970 41.970 42.599 -0.629 RESID 122 (F): H 9.140 9.140 8.154 0.986 RESID 123 (V): N 119.520 119.520 120.799 -1.279 RESID 123 (V): HA 3.707 3.707 3.884 -0.177 RESID 123 (V): C 176.096 176.096 175.547 0.549 RESID 123 (V): CA 65.913 65.913 64.015 1.898 RESID 123 (V): CB 33.312 33.312 32.005 1.307 RESID 123 (V): H 8.460 8.460 7.192 1.268 RESID 124 (E): N 117.650 117.650 119.254 -1.604 RESID 124 (E): HA 4.547 4.547 4.288 0.259 RESID 124 (E): C 177.173 177.173 178.044 -0.871 RESID 124 (E): CA 55.740 55.740 57.043 -1.303 RESID 124 (E): CB 30.290 30.290 30.264 0.027 RESID 124 (E): H 8.820 8.820 7.759 1.061 RESID 125 (I): N 122.410 122.410 125.204 -2.794 RESID 125 (I): HA 3.887 3.887 3.853 0.034 RESID 125 (I): C 178.479 178.479 177.452 1.027 RESID 125 (I): CA 64.710 64.710 64.756 -0.046 RESID 125 (I): CB 38.530 38.530 38.011 0.518 RESID 125 (I): H 8.640 8.640 8.502 0.138 RESID 126 (D): N 119.400 119.400 121.118 -1.718 RESID 126 (D): HA 4.313 4.313 4.306 0.007 RESID 126 (D): C 176.586 176.586 177.795 -1.209 RESID 126 (D): CA 56.070 56.070 57.961 -1.891 RESID 126 (D): CB 40.120 40.120 40.954 -0.834 RESID 126 (D): H 8.490 8.490 8.675 -0.185 RESID 127 (A): N 119.890 119.890 122.384 -2.494 RESID 127 (A): HA 3.807 3.807 4.111 -0.304 RESID 127 (A): C 179.181 179.181 180.024 -0.843 RESID 127 (A): CA 54.610 54.610 55.046 -0.436 RESID 127 (A): CB 20.110 20.110 18.523 1.587 RESID 127 (A): H 7.240 7.240 8.210 -0.970 RESID 128 (V): N 116.730 116.730 118.966 -2.236 RESID 128 (V): HA 3.142 3.142 3.713 -0.571 RESID 128 (V): C 176.945 176.945 177.239 -0.294 RESID 128 (V): CA 66.930 66.930 65.139 1.790 RESID 128 (V): CB 31.670 31.670 31.777 -0.107 RESID 128 (V): H 7.340 7.340 7.557 -0.217 RESID 129 (Q): N 115.050 115.050 119.945 -4.895 RESID 129 (Q): HA 3.941 3.941 3.942 -0.001 RESID 129 (Q): C 178.764 178.764 178.348 0.416 RESID 129 (Q): CA 58.560 58.560 59.630 -1.071 RESID 129 (Q): CB 27.920 27.920 28.422 -0.502 RESID 129 (Q): H 7.280 7.280 8.475 -1.195 RESID 130 (N): N 116.050 116.050 117.827 -1.777 RESID 130 (N): HA 4.450 4.450 4.497 -0.047 RESID 130 (N): C 177.652 177.652 177.424 0.228 RESID 130 (N): CA 55.400 55.400 55.695 -0.295 RESID 130 (N): CB 37.370 37.370 38.023 -0.653 RESID 130 (N): H 7.000 7.000 7.877 -0.877 RESID 131 (A): N 124.180 124.180 122.820 1.360 RESID 131 (A): HA 4.288 4.288 4.121 0.167 RESID 131 (A): C 180.149 180.149 179.159 0.990 RESID 131 (A): CA 55.300 55.300 54.510 0.790 RESID 131 (A): CB 19.400 19.400 18.806 0.594 RESID 131 (A): H 8.340 8.340 7.514 0.826 RESID 132 (L): N 117.570 117.570 115.310 2.260 RESID 132 (L): HA 3.929 3.929 4.281 -0.352 RESID 132 (L): C 180.273 180.273 177.805 2.468 RESID 132 (L): CA 57.940 57.940 56.922 1.018 RESID 132 (L): CB 40.600 40.600 41.742 -1.142 RESID 132 (L): H 8.080 8.080 8.053 0.027 RESID 133 (L): N 117.250 117.250 119.415 -2.165 RESID 133 (L): HA 4.347 4.347 4.337 0.010 RESID 133 (L): C 177.652 177.652 176.942 0.710 RESID 133 (L): CA 56.130 56.130 56.848 -0.718 RESID 133 (L): CB 40.630 40.630 43.524 -2.894 RESID 133 (L): H 7.250 7.250 7.182 0.068 RESID 134 (L): N 117.420 117.420 118.754 -1.334 RESID 134 (L): HA 4.509 4.509 4.497 0.012 RESID 134 (L): C 177.787 177.787 175.057 2.730 RESID 134 (L): CA 54.430 54.430 54.621 -0.191 RESID 134 (L): CB 44.540 44.540 42.959 1.581 RESID 134 (L): H 8.000 8.000 8.416 -0.416 RESID 135 (N): N 120.280 120.280 120.349 -0.069 RESID 135 (N): HA 4.344 4.344 4.828 -0.484 RESID 135 (N): C 174.454 174.454 174.626 -0.172 RESID 135 (N): CA 56.680 56.680 53.877 2.804 RESID 135 (N): CB 39.440 39.440 40.663 -1.223 RESID 135 (N): H 7.520 7.520 8.930 -1.410 RESID 136 (E): N 118.740 118.740 120.853 -2.113 RESID 136 (E): HA 4.015 4.015 4.376 -0.361 RESID 136 (E): C 175.964 175.964 176.054 -0.090 RESID 136 (E): CA 59.150 59.150 57.100 2.050 RESID 136 (E): CB 29.163 29.163 27.682 1.481 RESID 136 (E): H 8.660 8.660 8.438 0.222 RESID 137 (T): N 108.510 108.510 117.753 -9.243 RESID 137 (T): HA 4.508 4.508 4.454 0.054 RESID 137 (T): C 173.064 173.064 174.007 -0.943 RESID 137 (T): CA 61.590 61.590 62.922 -1.332 RESID 137 (T): CB 71.590 71.590 70.674 0.916 RESID 137 (T): H 7.530 7.530 8.321 -0.791 RESID 138 (E): N 119.500 119.500 122.873 -3.373 RESID 138 (E): HA 4.876 4.876 4.856 0.020 RESID 138 (E): C 175.568 175.568 173.873 1.695 RESID 138 (E): CA 55.800 55.800 55.278 0.522 RESID 138 (E): CB 31.960 31.960 32.680 -0.720 RESID 138 (E): H 8.400 8.400 8.403 -0.003 RESID 139 (L): N 124.350 124.350 125.006 -0.656 RESID 139 (L): HA 4.475 4.475 4.559 -0.084 RESID 139 (L): C 176.818 176.818 175.876 0.942 RESID 139 (L): CA 54.020 54.020 54.560 -0.540 RESID 139 (L): CB 44.650 44.650 45.237 -0.587 RESID 139 (L): H 8.640 8.640 8.828 -0.188 RESID 140 (H): N 131.790 131.790 123.398 8.392 RESID 140 (H): HA 4.569 4.569 4.094 0.475 RESID 140 (H): C 176.532 176.532 174.891 1.641 RESID 140 (H): CA 56.379 56.379 57.503 -1.124 RESID 140 (H): CB 28.840 28.840 29.181 -0.341 RESID 140 (H): H 9.990 9.990 9.170 0.820 RESID 141 (G): N 102.360 102.360 102.810 -0.450 RESID 141 (G): C 173.520 173.520 174.299 -0.779 RESID 141 (G): CA 45.460 45.460 45.106 0.354 RESID 141 (G): H 8.810 8.810 8.192 0.618 RESID 142 (R): N 118.870 118.870 120.251 -1.381 RESID 142 (R): HA 4.592 4.592 4.742 -0.150 RESID 142 (R): C 174.454 174.454 174.382 0.072 RESID 142 (R): CA 54.160 54.160 53.860 0.300 RESID 142 (R): CB 33.620 33.620 33.230 0.390 RESID 142 (R): H 7.450 7.450 8.203 -0.753 RESID 143 (Q): N 119.460 119.460 119.085 0.375 RESID 143 (Q): HA 4.341 4.341 4.564 -0.223 RESID 143 (Q): C 175.864 175.864 173.902 1.962 RESID 143 (Q): CA 55.288 55.288 55.042 0.246 RESID 143 (Q): CB 29.500 29.500 30.792 -1.292 RESID 143 (Q): H 8.480 8.480 8.541 -0.061 RESID 144 (L): N 126.570 126.570 116.994 9.576 RESID 144 (L): HA 4.499 4.499 4.985 -0.486 RESID 144 (L): C 177.321 177.321 175.991 1.330 RESID 144 (L): CA 54.785 54.785 52.504 2.281 RESID 144 (L): CB 44.220 44.220 44.162 0.058 RESID 144 (L): H 9.120 9.120 8.153 0.967 RESID 145 (K): N 121.040 121.040 121.143 -0.103 RESID 145 (K): HA 5.189 5.189 4.806 0.383 RESID 145 (K): C 177.374 177.374 174.820 2.554 RESID 145 (K): CA 53.810 53.810 54.957 -1.147 RESID 145 (K): CB 33.710 33.710 35.249 -1.539 RESID 145 (K): H 7.770 7.770 8.893 -1.123 RESID 146 (V): N 125.710 125.710 127.972 -2.262 RESID 146 (V): HA 4.966 4.966 5.164 -0.198 RESID 146 (V): C 174.315 174.315 175.247 -0.932 RESID 146 (V): CA 61.830 61.830 61.205 0.625 RESID 146 (V): CB 34.760 34.760 32.940 1.820 RESID 146 (V): H 9.150 9.150 8.617 0.533 RESID 147 (S): N 120.350 120.350 122.440 -2.090 RESID 147 (S): HA 4.785 4.785 4.792 -0.007 RESID 147 (S): C 172.875 172.875 173.768 -0.893 RESID 147 (S): CA 56.820 56.820 55.620 1.200 RESID 147 (S): CB 66.290 66.290 65.892 0.398 RESID 147 (S): H 9.010 9.010 8.938 0.072 RESID 148 (A): N 124.950 124.950 126.918 -1.968 RESID 148 (A): HA 4.380 4.380 4.293 0.087 RESID 148 (A): C 177.449 177.449 177.403 0.046 RESID 148 (A): CA 53.030 53.030 52.318 0.712 RESID 148 (A): CB 18.838 18.838 19.428 -0.590 RESID 148 (A): H 9.000 9.000 8.589 0.411 RESID 149 (K): N 123.420 123.420 126.800 -3.380 RESID 149 (K): HA 4.066 4.066 4.271 -0.205 RESID 149 (K): C 175.910 175.910 175.484 0.426 RESID 149 (K): CA 58.420 58.420 55.103 3.317 RESID 149 (K): CB 33.723 33.723 32.362 1.361 RESID 149 (K): H 8.200 8.200 8.579 -0.379 RESID 150 (R): N 120.500 120.500 125.292 -4.792 RESID 150 (R): HA 4.313 4.313 4.590 -0.277 RESID 150 (R): C 175.579 175.579 176.041 -0.462 RESID 150 (R): CA 55.640 55.640 54.778 0.862 RESID 150 (R): CB 30.980 30.980 28.826 2.154 RESID 150 (R): H 8.360 8.360 7.726 0.634 RESID 151 (T): N 116.330 116.330 120.390 -4.060 RESID 151 (T): HA 4.239 4.239 4.226 0.013 RESID 151 (T): C 173.848 173.848 173.914 -0.066 RESID 151 (T): CA 61.780 61.780 62.577 -0.797 RESID 151 (T): CB 69.350 69.350 69.329 0.021 RESID 151 (T): H 8.100 8.100 8.113 -0.013 RESID 152 (N): N 121.180 121.180 124.016 -2.836 RESID 152 (N): HA 4.640 4.640 4.773 -0.133 RESID 152 (N): C 174.129 174.129 174.251 -0.122 RESID 152 (N): CA 53.150 53.150 52.654 0.496 RESID 152 (N): CB 38.890 38.890 40.872 -1.982 RESID 152 (N): H 8.360 8.360 8.262 0.098 RESID 153 (I): N 122.730 122.730 120.200 2.530 RESID 153 (I): HA 4.390 4.390 4.457 -0.067 RESID 153 (I): C 174.354 174.354 173.992 0.362 RESID 153 (I): CA 58.720 58.720 59.789 -1.069 RESID 153 (I): CB 38.890 38.890 37.619 1.271 RESID 153 (I): H 8.030 8.030 8.332 -0.302 N HA C CA CB H RESID 42 (L): -1.253 -0.168 1.454 0.482 1.226 0.003 RESID 43 (R): -3.860 -0.094 1.849 4.067 0.027 0.161 RESID 45 (M): 4.231 -0.180 ----- -0.737 -1.526 0.474 RESID 46 (Q): 1.735 0.144 ----- -2.346 0.560 0.054 RESID 47 (A): 1.234 0.032 -0.277 -0.619 1.196 0.558 RESID 48 (K): 0.355 -0.195 ----- -0.421 -0.294 0.725 RESID 49 (V): -0.267 0.375 ----- -2.661 0.635 0.641 RESID 50 (E): 1.807 0.261 -0.636 -2.473 1.704 0.549 RESID 51 (K): 4.537 -0.079 -0.826 -1.166 -3.951 0.164 RESID 52 (E): 1.266 0.212 -2.717 -1.451 1.274 0.356 RESID 53 (M): 4.935 -0.095 -1.178 -2.854 0.978 0.316 RESID 54 (G): 5.534 ----- 0.832 0.717 ----- 0.459 RESID 55 (A): 0.985 -0.381 0.650 0.657 -0.104 0.102 RESID 56 (V): 2.849 0.425 1.558 -1.387 1.631 0.525 RESID 57 (Q): 7.366 0.183 -0.377 -1.918 1.750 0.544 RESID 58 (D): 2.846 -0.593 -1.855 -1.234 -1.013 0.336 RESID 59 (S): 0.705 0.153 -0.568 -3.098 0.051 -0.116 RESID 60 (S): 3.238 -0.184 0.904 1.294 0.823 0.460 RESID 61 (S): 0.862 0.243 -1.756 -1.903 0.548 0.752 RESID 62 (T): -0.987 0.248 -1.401 -3.683 1.016 -0.209 RESID 63 (S): 0.018 0.240 -0.667 -2.868 0.712 0.710 RESID 64 (A): 3.288 0.128 0.042 -1.925 0.859 0.681 RESID 65 (T): 0.650 0.100 0.163 -2.736 1.433 0.612 RESID 66 (Q): 1.980 -0.327 0.394 0.350 -1.344 0.952 RESID 67 (A): 0.889 -0.395 0.009 -0.071 -0.557 -0.040 RESID 68 (E): 0.400 0.081 ----- -1.083 0.788 -0.260 RESID 69 (K): 1.032 -0.009 -0.558 -0.305 0.541 0.115 RESID 70 (E): 0.997 -0.152 0.297 -0.164 0.052 0.499 RESID 71 (E): 2.926 -0.278 0.052 1.140 -0.744 0.251 RESID 72 (V): -1.546 -0.484 2.072 -0.980 0.593 -0.054 RESID 73 (D): 6.303 -0.436 0.855 1.103 -0.669 -0.072 RESID 74 (S): 1.813 -0.182 -1.588 1.450 -0.275 0.659 RESID 75 (R): -3.218 0.099 -0.404 1.208 1.016 -0.191 RESID 76 (S): -1.634 0.648 -0.342 0.775 -0.167 -0.012 RESID 77 (I): -0.967 -0.008 0.234 -0.526 -0.596 0.361 RESID 78 (Y): -2.718 0.440 -0.122 -0.871 1.077 -0.096 RESID 79 (V): -1.983 0.210 -1.041 -1.133 1.777 0.662 RESID 80 (G): -0.490 ----- -0.118 0.818 ----- 0.641 RESID 81 (N): 0.875 -0.130 -0.976 -0.841 -0.311 -1.093 RESID 82 (V): 0.535 -0.509 1.459 -0.088 -0.881 -0.292 RESID 83 (D): 8.944 1.230 ----- 1.278 3.346 0.567 RESID 84 (Y): 4.992 0.153 1.339 -0.728 -0.753 -0.013 RESID 85 (A): 0.241 -0.111 2.044 1.302 0.967 1.521 RESID 86 (C): -1.635 0.123 0.445 1.193 -1.949 0.222 RESID 87 (T): -3.712 0.148 0.412 0.086 -0.320 -1.189 RESID 88 (P): ----- -0.100 ----- 0.305 -0.497 ----- RESID 89 (E): -0.928 -0.014 -0.152 0.203 0.068 -0.306 RESID 90 (E): 2.245 -0.015 1.161 0.477 1.857 0.232 RESID 91 (V): -0.901 0.237 -0.163 1.291 0.007 0.301 RESID 92 (Q): 1.048 -0.255 -0.489 1.817 -0.424 0.510 RESID 93 (Q): -1.532 0.027 0.440 0.654 -0.195 0.303 RESID 94 (H): -0.231 -0.289 -1.667 -0.059 1.983 0.310 RESID 95 (F): ----- -0.446 ----- 1.876 3.071 ----- RESID 96 (Q): 0.795 -0.346 -1.047 0.624 -0.419 0.144 RESID 97 (S): -1.114 0.045 0.978 -1.042 -0.826 0.460 RESID 98 (C): 1.269 -0.538 -0.618 0.765 -1.296 0.595 RESID 99 (G): -1.173 ----- -1.940 -0.555 ----- -0.631 RESID 100 (T): -0.315 0.359 1.568 1.088 -0.663 2.002 RESID 101 (V): 6.512 -0.488 0.595 3.574 -1.014 1.067 RESID 102 (N): -1.486 -0.146 0.233 -0.332 0.301 0.048 RESID 103 (R): -2.295 -0.193 0.077 0.777 -0.657 -0.271 RESID 104 (V): 2.368 -0.436 0.244 0.492 -1.527 0.217 RESID 105 (T): -1.325 -0.121 0.827 -0.139 0.358 1.414 RESID 106 (I): 1.263 -1.029 1.290 2.134 -3.425 0.568 RESID 107 (L): 0.239 -0.519 1.691 0.416 -5.065 -1.097 RESID 108 (T): 1.511 0.592 1.330 -2.341 3.377 0.473 RESID 109 (D): -5.070 0.039 2.481 -2.321 -0.595 0.050 RESID 110 (K): ----- -0.510 ----- 2.027 -0.954 ----- RESID 111 (F): -0.056 -0.030 0.007 -1.395 -1.790 -0.955 RESID 112 (G): 0.975 ----- 0.089 0.419 ----- 0.226 RESID 113 (Q): 1.537 -0.151 0.074 0.349 -0.903 -0.198 RESID 114 (P): ----- 0.102 ----- -0.050 1.215 ----- RESID 115 (K): -6.286 0.569 -0.945 -0.705 1.476 0.391 RESID 116 (G): 2.925 ----- -1.430 0.840 ----- 0.823 RESID 117 (F): -6.076 1.257 -1.571 -3.217 6.447 0.146 RESID 118 (A): -5.562 -0.505 0.001 -0.432 0.043 1.202 RESID 119 (Y): 2.313 0.525 2.907 -1.979 -0.368 0.867 RESID 120 (V): 3.824 -0.958 -2.408 2.122 -1.839 0.029 RESID 121 (E): 5.704 -0.311 0.912 0.168 -0.919 -0.248 RESID 122 (F): 8.062 0.461 1.286 -0.317 -0.629 0.986 RESID 123 (V): -1.279 -0.177 0.549 1.898 1.307 1.268 RESID 124 (E): -1.604 0.259 -0.871 -1.303 0.027 1.061 RESID 125 (I): -2.794 0.034 1.027 -0.046 0.518 0.138 RESID 126 (D): -1.718 0.007 -1.209 -1.891 -0.834 -0.185 RESID 127 (A): -2.494 -0.304 -0.843 -0.436 1.587 -0.970 RESID 128 (V): -2.236 -0.571 -0.294 1.790 -0.107 -0.217 RESID 129 (Q): -4.895 -0.001 0.416 -1.071 -0.502 -1.195 RESID 130 (N): -1.777 -0.047 0.228 -0.295 -0.653 -0.877 RESID 131 (A): 1.360 0.167 0.990 0.790 0.594 0.826 RESID 132 (L): 2.260 -0.352 2.468 1.018 -1.142 0.027 RESID 133 (L): -2.165 0.010 0.710 -0.718 -2.894 0.068 RESID 134 (L): -1.334 0.012 2.730 -0.191 1.581 -0.416 RESID 135 (N): -0.069 -0.484 -0.172 2.804 -1.223 -1.410 RESID 136 (E): -2.113 -0.361 -0.090 2.050 1.481 0.222 RESID 137 (T): -9.243 0.054 -0.943 -1.332 0.916 -0.791 RESID 138 (E): -3.373 0.020 1.695 0.522 -0.720 -0.003 RESID 139 (L): -0.656 -0.084 0.942 -0.540 -0.587 -0.188 RESID 140 (H): 8.392 0.475 1.641 -1.124 -0.341 0.820 RESID 141 (G): -0.450 ----- -0.779 0.354 ----- 0.618 RESID 142 (R): -1.381 -0.150 0.072 0.300 0.390 -0.753 RESID 143 (Q): 0.375 -0.223 1.962 0.246 -1.292 -0.061 RESID 144 (L): 9.576 -0.486 1.330 2.281 0.058 0.967 RESID 145 (K): -0.103 0.383 2.554 -1.147 -1.539 -1.123 RESID 146 (V): -2.262 -0.198 -0.932 0.625 1.820 0.533 RESID 147 (S): -2.090 -0.007 -0.893 1.200 0.398 0.072 RESID 148 (A): -1.968 0.087 0.046 0.712 -0.590 0.411 RESID 149 (K): -3.380 -0.205 0.426 3.317 1.361 -0.379 RESID 150 (R): -4.792 -0.277 -0.462 0.862 2.154 0.634 RESID 151 (T): -4.060 0.013 -0.066 -0.797 0.021 -0.013 RESID 152 (N): -2.836 -0.133 -0.122 0.496 -1.982 0.098 RESID 153 (I): 2.530 -0.067 0.362 -1.069 1.271 -0.302 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 108 Average Difference: -0.226 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 117 Average Difference: 0.042 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 102 Average Difference: -0.194 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 112 Average Difference: 0.058 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 106 Average Difference: -0.066 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 108 Average Difference: -0.190 +/- 0.608 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 124.362 -0.937 RESID 41 (A): HA 4.053 4.053 4.565 -0.512 RESID 41 (A): C 177.959 177.959 176.017 1.942 RESID 41 (A): CA 52.695 52.695 51.874 0.821 RESID 41 (A): CB 18.996 18.996 20.148 -1.152 RESID 41 (A): H 7.929 7.929 7.824 0.105 RESID 42 (L): N 120.311 120.311 121.892 -1.581 RESID 42 (L): HA 4.319 4.319 4.376 -0.057 RESID 42 (L): C 177.579 177.579 176.002 1.577 RESID 42 (L): CA 55.743 55.743 55.267 0.476 RESID 42 (L): CB 41.950 41.950 41.047 0.903 RESID 42 (L): H 8.136 8.136 8.247 -0.111 RESID 43 (R): N 121.516 121.516 124.781 -3.265 RESID 43 (R): HA 4.343 4.343 4.595 -0.252 RESID 43 (R): C 177.096 177.096 176.348 0.748 RESID 43 (R): CA 59.676 59.676 55.346 4.330 RESID 43 (R): CB 32.908 32.908 33.191 -0.283 RESID 43 (R): H 8.050 8.050 7.779 0.271 RESID 45 (M): N 119.460 119.460 115.228 4.232 RESID 45 (M): HA 4.338 4.338 4.614 -0.276 RESID 45 (M): CA 56.060 56.060 56.806 -0.746 RESID 45 (M): CB 29.770 29.770 31.514 -1.744 RESID 45 (M): H 8.480 8.480 7.875 0.605 RESID 46 (Q): N 122.270 122.270 120.705 1.565 RESID 46 (Q): HA 4.330 4.330 4.130 0.200 RESID 46 (Q): CA 55.898 55.898 58.175 -2.277 RESID 46 (Q): CB 28.840 28.840 28.097 0.743 RESID 46 (Q): H 8.430 8.430 8.296 0.134 RESID 47 (A): N 122.720 122.720 121.500 1.220 RESID 47 (A): HA 4.226 4.226 4.268 -0.042 RESID 47 (A): C 177.804 177.804 178.303 -0.499 RESID 47 (A): CA 53.096 53.096 53.356 -0.260 RESID 47 (A): CB 19.380 19.380 18.435 0.945 RESID 47 (A): H 8.280 8.280 7.668 0.612 RESID 48 (K): N 119.580 119.580 118.770 0.810 RESID 48 (K): HA 4.012 4.012 4.171 -0.159 RESID 48 (K): CA 57.290 57.290 57.635 -0.345 RESID 48 (K): CB 32.085 32.085 32.486 -0.402 RESID 48 (K): H 8.080 8.080 7.668 0.412 RESID 49 (V): N 121.030 121.030 120.451 0.579 RESID 49 (V): HA 4.070 4.070 3.643 0.427 RESID 49 (V): CA 62.291 62.291 65.154 -2.863 RESID 49 (V): CB 32.550 32.550 31.941 0.609 RESID 49 (V): H 8.090 8.090 7.511 0.579 RESID 50 (E): N 118.970 118.970 116.916 2.054 RESID 50 (E): HA 4.305 4.305 4.043 0.262 RESID 50 (E): C 176.820 176.820 177.305 -0.485 RESID 50 (E): CA 56.334 56.334 58.817 -2.483 RESID 50 (E): CB 31.026 31.026 29.476 1.550 RESID 50 (E): H 8.250 8.250 7.654 0.596 RESID 51 (K): N 121.840 121.840 117.105 4.735 RESID 51 (K): HA 4.192 4.192 4.339 -0.147 RESID 51 (K): C 177.652 177.652 179.195 -1.543 RESID 51 (K): CA 57.012 57.012 58.062 -1.050 RESID 51 (K): CB 29.520 29.520 33.283 -3.763 RESID 51 (K): H 8.010 8.010 7.634 0.376 RESID 52 (E): N 121.184 121.184 119.289 1.895 RESID 52 (E): HA 4.296 4.296 4.205 0.091 RESID 52 (E): C 176.384 176.384 178.869 -2.485 RESID 52 (E): CA 57.415 57.415 57.897 -0.482 RESID 52 (E): CB 30.386 30.386 29.079 1.307 RESID 52 (E): H 8.285 8.285 8.020 0.265 RESID 53 (M): N 121.967 121.967 117.267 4.700 RESID 53 (M): HA 4.273 4.273 4.445 -0.172 RESID 53 (M): C 176.401 176.401 177.696 -1.295 RESID 53 (M): CA 55.186 55.186 58.254 -3.068 RESID 53 (M): CB 33.173 33.173 32.136 1.037 RESID 53 (M): H 8.255 8.255 8.248 0.007 RESID 54 (G): N 110.280 110.280 106.407 3.873 RESID 54 (G): C 174.176 174.176 174.070 0.106 RESID 54 (G): CA 45.520 45.520 45.019 0.501 RESID 54 (G): H 8.500 8.500 7.876 0.624 RESID 55 (A): N 123.420 123.420 124.012 -0.592 RESID 55 (A): HA 4.363 4.363 4.785 -0.422 RESID 55 (A): C 177.558 177.558 177.533 0.025 RESID 55 (A): CA 52.550 52.550 51.263 1.287 RESID 55 (A): CB 19.250 19.250 19.378 -0.128 RESID 55 (A): H 7.940 7.940 7.735 0.205 RESID 56 (V): N 119.580 119.580 115.374 4.206 RESID 56 (V): HA 4.126 4.126 3.783 0.343 RESID 56 (V): C 178.069 178.069 176.804 1.265 RESID 56 (V): CA 62.470 62.470 64.669 -2.199 RESID 56 (V): CB 32.890 32.890 31.683 1.207 RESID 56 (V): H 8.080 8.080 7.304 0.776 RESID 57 (Q): N 124.180 124.180 115.777 8.403 RESID 57 (Q): HA 4.285 4.285 4.141 0.144 RESID 57 (Q): C 175.606 175.606 176.074 -0.468 RESID 57 (Q): CA 56.080 56.080 57.684 -1.604 RESID 57 (Q): CB 29.890 29.890 27.864 2.026 RESID 57 (Q): H 8.450 8.450 8.108 0.342 RESID 58 (D): N 122.320 122.320 120.115 2.205 RESID 58 (D): HA 4.140 4.140 4.735 -0.595 RESID 58 (D): C 176.480 176.480 178.861 -2.381 RESID 58 (D): CA 54.240 54.240 55.458 -1.218 RESID 58 (D): CB 41.380 41.380 43.053 -1.673 RESID 58 (D): H 8.420 8.420 8.026 0.394 RESID 59 (S): N 117.270 117.270 117.378 -0.108 RESID 59 (S): HA 4.480 4.480 4.308 0.172 RESID 59 (S): C 174.918 174.918 175.570 -0.652 RESID 59 (S): CA 58.690 58.690 62.055 -3.365 RESID 59 (S): CB 63.700 63.700 63.537 0.163 RESID 59 (S): H 8.430 8.430 8.611 -0.181 RESID 60 (S): N 117.890 117.890 115.017 2.873 RESID 60 (S): HA 4.460 4.460 4.507 -0.047 RESID 60 (S): C 174.868 174.868 173.993 0.875 RESID 60 (S): CA 59.070 59.070 57.858 1.212 RESID 60 (S): CB 63.800 63.800 62.573 1.227 RESID 60 (S): H 8.450 8.450 8.178 0.272 RESID 61 (S): N 117.500 117.500 116.569 0.931 RESID 61 (S): HA 4.627 4.627 4.452 0.175 RESID 61 (S): C 174.819 174.819 176.471 -1.652 RESID 61 (S): CA 58.760 58.760 60.426 -1.666 RESID 61 (S): CB 63.670 63.670 63.289 0.381 RESID 61 (S): H 8.280 8.280 7.593 0.687 RESID 62 (T): N 115.660 115.660 117.798 -2.138 RESID 62 (T): HA 4.382 4.382 4.128 0.254 RESID 62 (T): C 174.830 174.830 176.232 -1.402 RESID 62 (T): CA 62.000 62.000 65.680 -3.679 RESID 62 (T): CB 69.680 69.680 68.588 1.092 RESID 62 (T): H 8.160 8.160 8.124 0.036 RESID 63 (S): N 118.100 118.100 118.391 -0.291 RESID 63 (S): HA 4.453 4.453 4.171 0.282 RESID 63 (S): C 174.634 174.634 175.351 -0.717 RESID 63 (S): CA 58.590 58.590 60.951 -2.361 RESID 63 (S): CB 63.580 63.580 62.830 0.751 RESID 63 (S): H 8.290 8.290 7.778 0.512 RESID 64 (A): N 126.120 126.120 123.068 3.052 RESID 64 (A): HA 4.407 4.407 4.207 0.200 RESID 64 (A): C 178.376 178.376 178.253 0.123 RESID 64 (A): CA 53.110 53.110 54.990 -1.880 RESID 64 (A): CB 19.350 19.350 18.545 0.805 RESID 64 (A): H 8.300 8.300 7.755 0.545 RESID 65 (T): N 112.880 112.880 111.931 0.949 RESID 65 (T): HA 4.288 4.288 4.209 0.079 RESID 65 (T): C 175.222 175.222 174.858 0.364 RESID 65 (T): CA 62.200 62.200 64.029 -1.829 RESID 65 (T): CB 70.040 70.040 68.671 1.369 RESID 65 (T): H 8.200 8.200 7.643 0.557 RESID 66 (Q): N 122.291 122.291 119.973 2.318 RESID 66 (Q): HA 4.100 4.100 4.423 -0.323 RESID 66 (Q): C 176.660 176.660 175.902 0.758 RESID 66 (Q): CA 57.275 57.275 56.631 0.644 RESID 66 (Q): CB 28.326 28.326 29.602 -1.276 RESID 66 (Q): H 8.418 8.418 7.634 0.784 RESID 67 (A): N 122.730 122.730 122.006 0.724 RESID 67 (A): HA 4.052 4.052 4.409 -0.357 RESID 67 (A): C 179.462 179.462 179.112 0.350 RESID 67 (A): CA 54.071 54.071 53.549 0.522 RESID 67 (A): CB 18.405 18.405 19.247 -0.842 RESID 67 (A): H 8.284 8.284 8.431 -0.147 RESID 68 (E): N 119.592 119.592 119.444 0.148 RESID 68 (E): HA 4.079 4.079 4.054 0.025 RESID 68 (E): CA 57.847 57.847 58.780 -0.933 RESID 68 (E): CB 29.997 29.997 29.243 0.754 RESID 68 (E): H 8.078 8.078 8.389 -0.311 RESID 69 (K): N 121.015 121.015 120.003 1.012 RESID 69 (K): HA 4.004 4.004 4.021 -0.017 RESID 69 (K): C 177.871 177.871 178.463 -0.592 RESID 69 (K): CA 58.544 58.544 58.695 -0.151 RESID 69 (K): CB 32.503 32.503 31.975 0.528 RESID 69 (K): H 8.090 8.090 8.073 0.017 RESID 70 (E): N 118.996 118.996 116.233 2.763 RESID 70 (E): HA 4.029 4.029 4.043 -0.014 RESID 70 (E): C 178.364 178.364 177.402 0.962 RESID 70 (E): CA 58.669 58.669 58.943 -0.274 RESID 70 (E): CB 29.550 29.550 29.650 -0.100 RESID 70 (E): H 8.251 8.251 7.649 0.602 RESID 71 (E): N 121.851 121.851 117.634 4.217 RESID 71 (E): HA 4.020 4.020 4.266 -0.246 RESID 71 (E): C 178.705 178.705 178.464 0.241 RESID 71 (E): CA 59.365 59.365 57.967 1.398 RESID 71 (E): CB 29.411 29.411 30.260 -0.849 RESID 71 (E): H 8.005 8.005 7.669 0.336 RESID 72 (V): N 120.572 120.572 119.463 1.109 RESID 72 (V): HA 3.659 3.659 4.024 -0.365 RESID 72 (V): C 179.869 179.869 178.052 1.817 RESID 72 (V): CA 65.318 65.318 66.399 -1.081 RESID 72 (V): CB 32.241 32.241 31.657 0.584 RESID 72 (V): H 7.844 7.844 7.881 -0.037 RESID 73 (D): N 123.749 123.749 117.719 6.030 RESID 73 (D): HA 4.107 4.107 4.440 -0.333 RESID 73 (D): C 178.853 178.853 177.638 1.215 RESID 73 (D): CA 57.833 57.833 56.816 1.017 RESID 73 (D): CB 39.721 39.721 40.279 -0.558 RESID 73 (D): H 8.602 8.602 8.563 0.039 RESID 74 (S): N 115.484 115.484 114.034 1.450 RESID 74 (S): HA 4.308 4.308 4.565 -0.257 RESID 74 (S): C 173.357 173.357 174.582 -1.225 RESID 74 (S): CA 61.037 61.037 58.269 2.768 RESID 74 (S): CB 63.406 63.406 63.285 0.121 RESID 74 (S): H 8.098 8.098 7.440 0.658 RESID 75 (R): N 118.929 118.929 121.542 -2.613 RESID 75 (R): HA 4.698 4.698 4.573 0.125 RESID 75 (R): C 174.593 174.593 174.884 -0.291 RESID 75 (R): CA 55.882 55.882 54.647 1.235 RESID 75 (R): CB 30.665 30.665 29.816 0.849 RESID 75 (R): H 7.295 7.295 7.706 -0.411 RESID 76 (S): N 112.430 112.430 114.182 -1.752 RESID 76 (S): HA 6.060 6.060 5.477 0.583 RESID 76 (S): C 172.876 172.876 173.133 -0.257 RESID 76 (S): CA 57.140 57.140 56.274 0.866 RESID 76 (S): CB 66.790 66.790 67.093 -0.303 RESID 76 (S): H 7.480 7.480 7.457 0.023 RESID 77 (I): N 113.480 113.480 114.620 -1.140 RESID 77 (I): HA 5.040 5.040 5.011 0.029 RESID 77 (I): C 173.901 173.901 173.680 0.221 RESID 77 (I): CA 59.300 59.300 59.867 -0.567 RESID 77 (I): CB 41.100 41.100 41.638 -0.538 RESID 77 (I): H 8.910 8.910 8.426 0.484 RESID 78 (Y): N 123.410 123.410 126.149 -2.739 RESID 78 (Y): HA 5.288 5.288 4.868 0.420 RESID 78 (Y): C 173.904 173.904 173.956 -0.052 RESID 78 (Y): CA 56.100 56.100 57.051 -0.951 RESID 78 (Y): CB 41.270 41.270 39.751 1.520 RESID 78 (Y): H 9.200 9.200 9.348 -0.148 RESID 79 (V): N 127.570 127.570 130.026 -2.456 RESID 79 (V): HA 4.903 4.903 4.554 0.349 RESID 79 (V): C 174.037 174.037 175.105 -1.068 RESID 79 (V): CA 60.220 60.220 61.495 -1.275 RESID 79 (V): CB 33.800 33.800 31.643 2.157 RESID 79 (V): H 9.020 9.020 8.192 0.828 RESID 80 (G): N 112.870 112.870 112.836 0.034 RESID 80 (G): C 173.042 173.042 172.908 0.134 RESID 80 (G): CA 43.730 43.730 42.579 1.151 RESID 80 (G): H 9.660 9.660 8.908 0.752 RESID 81 (N): N 116.490 116.490 115.716 0.774 RESID 81 (N): HA 4.187 4.187 4.359 -0.172 RESID 81 (N): C 173.561 173.561 174.678 -1.117 RESID 81 (N): CA 53.290 53.290 54.016 -0.726 RESID 81 (N): CB 37.640 37.640 38.040 -0.400 RESID 81 (N): H 7.910 7.910 8.839 -0.929 RESID 82 (V): N 116.730 116.730 115.373 1.357 RESID 82 (V): HA 3.415 3.415 4.020 -0.605 RESID 82 (V): C 176.957 176.957 175.618 1.339 RESID 82 (V): CA 61.610 61.610 61.938 -0.328 RESID 82 (V): CB 31.660 31.660 32.469 -0.809 RESID 82 (V): H 7.340 7.340 7.902 -0.562 RESID 83 (D): N 130.560 130.560 120.716 9.844 RESID 83 (D): HA 5.600 5.600 4.521 1.079 RESID 83 (D): CA 55.780 55.780 53.636 2.144 RESID 83 (D): CB 44.330 44.330 42.382 1.948 RESID 83 (D): H 8.870 8.870 8.441 0.429 RESID 84 (Y): N 125.410 125.410 121.322 4.088 RESID 84 (Y): HA 4.389 4.389 4.276 0.113 RESID 84 (Y): C 176.793 176.793 174.766 2.027 RESID 84 (Y): CA 58.920 58.920 58.830 0.090 RESID 84 (Y): CB 37.110 37.110 37.752 -0.642 RESID 84 (Y): H 8.160 8.160 8.152 0.008 RESID 85 (A): N 120.500 120.500 120.163 0.337 RESID 85 (A): HA 4.258 4.258 4.431 -0.173 RESID 85 (A): C 178.380 178.380 177.085 1.295 RESID 85 (A): CA 52.010 52.010 50.872 1.138 RESID 85 (A): CB 19.060 19.060 19.324 -0.264 RESID 85 (A): H 8.770 8.770 7.407 1.363 RESID 86 (C): N 117.350 117.350 119.148 -1.798 RESID 86 (C): HA 4.340 4.340 4.581 -0.241 RESID 86 (C): C 174.871 174.871 174.867 0.004 RESID 86 (C): CA 60.640 60.640 58.644 1.996 RESID 86 (C): CB 27.700 27.700 27.768 -0.068 RESID 86 (C): H 7.610 7.610 7.316 0.294 RESID 87 (T): N 114.580 114.580 117.788 -3.208 RESID 87 (T): HA 4.811 4.811 4.680 0.131 RESID 87 (T): C 174.044 174.044 173.716 0.328 RESID 87 (T): CA 58.900 58.900 59.010 -0.110 RESID 87 (T): CB 68.920 68.920 69.311 -0.391 RESID 87 (T): H 8.170 8.170 9.198 -1.028 RESID 88 (P): HA 3.990 3.990 4.086 -0.096 RESID 88 (P): CA 65.876 65.876 65.628 0.248 RESID 88 (P): CB 31.403 31.403 31.877 -0.474 RESID 89 (E): N 116.830 116.830 118.136 -1.306 RESID 89 (E): HA 4.014 4.014 4.013 0.001 RESID 89 (E): C 178.625 178.625 178.793 -0.168 RESID 89 (E): CA 60.750 60.750 60.720 0.030 RESID 89 (E): CB 28.880 28.880 28.934 -0.054 RESID 89 (E): H 8.730 8.730 8.997 -0.267 RESID 90 (E): N 121.420 121.420 119.376 2.044 RESID 90 (E): HA 4.007 4.007 4.034 -0.027 RESID 90 (E): C 179.643 179.643 178.716 0.927 RESID 90 (E): CA 59.460 59.460 58.906 0.555 RESID 90 (E): CB 31.050 31.050 29.311 1.739 RESID 90 (E): H 7.910 7.910 7.750 0.160 RESID 91 (V): N 119.490 119.490 120.673 -1.183 RESID 91 (V): HA 3.583 3.583 3.315 0.268 RESID 91 (V): C 177.513 177.513 177.593 -0.080 RESID 91 (V): CA 66.740 66.740 65.940 0.800 RESID 91 (V): CB 31.280 31.280 31.841 -0.561 RESID 91 (V): H 7.580 7.580 7.266 0.314 RESID 92 (Q): N 119.870 119.870 118.858 1.012 RESID 92 (Q): HA 3.696 3.696 3.954 -0.258 RESID 92 (Q): C 177.791 177.791 178.273 -0.482 RESID 92 (Q): CA 60.560 60.560 58.709 1.851 RESID 92 (Q): CB 27.620 27.620 28.288 -0.668 RESID 92 (Q): H 8.750 8.750 8.330 0.420 RESID 93 (Q): N 116.050 116.050 117.103 -1.053 RESID 93 (Q): HA 4.005 4.005 4.292 -0.287 RESID 93 (Q): C 177.995 177.995 177.544 0.451 RESID 93 (Q): CA 58.650 58.650 57.675 0.975 RESID 93 (Q): CB 28.290 28.290 28.404 -0.114 RESID 93 (Q): H 8.370 8.370 8.199 0.171 RESID 94 (H): N 119.340 119.340 119.737 -0.397 RESID 94 (H): HA 4.046 4.046 4.298 -0.252 RESID 94 (H): C 176.123 176.123 177.532 -1.409 RESID 94 (H): CA 59.600 59.600 59.377 0.223 RESID 94 (H): CB 32.070 32.070 30.043 2.027 RESID 94 (H): H 7.720 7.720 7.359 0.361 RESID 95 (F): HA 4.550 4.550 4.959 -0.409 RESID 95 (F): CA 58.862 58.862 56.866 1.996 RESID 95 (F): CB 40.836 40.836 37.727 3.109 RESID 96 (Q): N 120.730 120.730 120.069 0.661 RESID 96 (Q): HA 4.162 4.162 4.322 -0.160 RESID 96 (Q): C 176.205 176.205 177.526 -1.321 RESID 96 (Q): CA 58.720 58.720 58.304 0.416 RESID 96 (Q): CB 27.910 27.910 28.353 -0.443 RESID 96 (Q): H 7.800 7.800 7.678 0.122 RESID 97 (S): N 113.500 113.500 114.819 -1.319 RESID 97 (S): HA 4.318 4.318 4.275 0.043 RESID 97 (S): C 175.901 175.901 175.191 0.710 RESID 97 (S): CA 59.720 59.720 61.031 -1.310 RESID 97 (S): CB 62.380 62.380 63.333 -0.953 RESID 97 (S): H 8.380 8.380 7.997 0.383 RESID 98 (C): N 119.480 119.480 118.339 1.141 RESID 98 (C): HA 4.076 4.076 4.593 -0.517 RESID 98 (C): C 173.946 173.946 174.634 -0.688 RESID 98 (C): CA 61.130 61.130 60.261 0.869 RESID 98 (C): CB 28.890 28.890 30.051 -1.161 RESID 98 (C): H 8.180 8.180 7.545 0.635 RESID 99 (G): N 104.740 104.740 107.140 -2.400 RESID 99 (G): C 170.284 170.284 172.477 -2.193 RESID 99 (G): CA 44.340 44.340 44.576 -0.236 RESID 99 (G): H 7.370 7.370 8.247 -0.877 RESID 100 (T): N 118.030 118.030 118.462 -0.432 RESID 100 (T): HA 4.276 4.276 3.866 0.410 RESID 100 (T): C 175.012 175.012 173.806 1.206 RESID 100 (T): CA 63.640 63.640 62.519 1.121 RESID 100 (T): CB 68.070 68.070 68.920 -0.850 RESID 100 (T): H 10.040 10.040 8.003 2.037 RESID 101 (V): N 130.480 130.480 123.245 7.235 RESID 101 (V): HA 3.740 3.740 4.187 -0.447 RESID 101 (V): C 175.150 175.150 174.803 0.347 RESID 101 (V): CA 63.410 63.410 60.236 3.174 RESID 101 (V): CB 32.480 32.480 34.058 -1.578 RESID 101 (V): H 9.160 9.160 7.972 1.188 RESID 102 (N): N 127.580 127.580 128.620 -1.040 RESID 102 (N): HA 4.781 4.781 4.936 -0.155 RESID 102 (N): C 174.958 174.958 175.334 -0.376 RESID 102 (N): CA 53.820 53.820 54.362 -0.542 RESID 102 (N): CB 40.800 40.800 40.807 -0.007 RESID 102 (N): H 9.510 9.510 9.308 0.202 RESID 103 (R): N 115.420 115.420 118.629 -3.209 RESID 103 (R): HA 4.424 4.424 4.678 -0.254 RESID 103 (R): C 173.481 173.481 173.460 0.021 RESID 103 (R): CA 56.220 56.220 54.383 1.837 RESID 103 (R): CB 33.790 33.790 34.534 -0.744 RESID 103 (R): H 7.460 7.460 7.920 -0.460 RESID 104 (V): N 125.340 125.340 121.828 3.512 RESID 104 (V): HA 4.623 4.623 4.992 -0.369 RESID 104 (V): C 174.574 174.574 174.545 0.029 RESID 104 (V): CA 61.340 61.340 60.445 0.895 RESID 104 (V): CB 34.240 34.240 35.721 -1.481 RESID 104 (V): H 8.680 8.680 8.517 0.163 RESID 105 (T): N 123.560 123.560 124.350 -0.790 RESID 105 (T): HA 4.505 4.505 4.557 -0.052 RESID 105 (T): C 173.548 173.548 172.363 1.185 RESID 105 (T): CA 61.250 61.250 61.105 0.145 RESID 105 (T): CB 70.950 70.950 70.958 -0.008 RESID 105 (T): H 8.950 8.950 7.638 1.312 RESID 106 (I): N 128.490 128.490 126.022 2.468 RESID 106 (I): HA 4.113 4.113 4.855 -0.742 RESID 106 (I): C 175.683 175.683 173.991 1.692 RESID 106 (I): CA 61.250 61.250 58.915 2.335 RESID 106 (I): CB 37.080 37.080 40.763 -3.683 RESID 106 (I): H 9.090 9.090 8.289 0.801 RESID 107 (L): N 129.960 129.960 128.691 1.269 RESID 107 (L): HA 4.371 4.371 4.956 -0.585 RESID 107 (L): C 176.597 176.597 174.911 1.686 RESID 107 (L): CA 54.764 54.764 54.193 0.571 RESID 107 (L): CB 41.380 41.380 46.951 -5.571 RESID 107 (L): H 8.100 8.100 9.138 -1.038 RESID 108 (T): N 120.520 120.520 118.224 2.296 RESID 108 (T): HA 5.052 5.052 4.557 0.495 RESID 108 (T): C 174.742 174.742 173.085 1.657 RESID 108 (T): CA 59.150 59.150 61.068 -1.918 RESID 108 (T): CB 72.610 72.610 69.546 3.064 RESID 108 (T): H 8.770 8.770 8.333 0.437 RESID 109 (D): N 120.490 120.490 125.213 -4.723 RESID 109 (D): HA 4.699 4.699 4.656 0.043 RESID 109 (D): C 178.486 178.486 176.234 2.252 RESID 109 (D): CA 52.180 52.180 54.046 -1.866 RESID 109 (D): CB 41.900 41.900 42.034 -0.134 RESID 109 (D): H 8.780 8.780 8.779 0.001 RESID 110 (K): HA 4.046 4.046 4.581 -0.535 RESID 110 (K): CA 58.126 58.126 55.200 2.926 RESID 110 (K): CB 31.111 31.111 31.069 0.042 RESID 111 (F): N 119.280 119.280 120.448 -1.168 RESID 111 (F): HA 4.739 4.739 4.656 0.083 RESID 111 (F): C 176.204 176.204 176.154 0.050 RESID 111 (F): CA 57.000 57.000 58.301 -1.301 RESID 111 (F): CB 38.870 38.870 40.434 -1.564 RESID 111 (F): H 8.140 8.140 8.792 -0.652 RESID 112 (G): N 108.500 108.500 107.333 1.167 RESID 112 (G): C 174.044 174.044 173.820 0.224 RESID 112 (G): CA 45.310 45.310 44.713 0.597 RESID 112 (G): H 8.160 8.160 7.959 0.201 RESID 113 (Q): N 121.800 121.800 120.062 1.738 RESID 113 (Q): HA 4.657 4.657 4.766 -0.109 RESID 113 (Q): C 173.975 173.975 173.813 0.162 RESID 113 (Q): CA 52.860 52.860 52.426 0.434 RESID 113 (Q): CB 28.210 28.210 29.045 -0.835 RESID 113 (Q): H 8.550 8.550 8.856 -0.306 RESID 114 (P): HA 4.375 4.375 4.362 0.013 RESID 114 (P): CA 63.139 63.139 63.496 -0.357 RESID 114 (P): CB 32.503 32.503 31.748 0.755 RESID 115 (K): N 118.340 118.340 123.986 -5.646 RESID 115 (K): HA 4.476 4.476 4.268 0.208 RESID 115 (K): C 176.793 176.793 177.905 -1.112 RESID 115 (K): CA 56.210 56.210 56.501 -0.291 RESID 115 (K): CB 34.450 34.450 33.208 1.242 RESID 115 (K): H 8.230 8.230 8.100 0.130 RESID 116 (G): N 108.590 108.590 106.303 2.287 RESID 116 (G): C 173.334 173.334 174.525 -1.191 RESID 116 (G): CA 45.450 45.450 44.832 0.618 RESID 116 (G): H 8.970 8.970 8.228 0.742 RESID 117 (F): N 115.720 115.720 123.240 -7.520 RESID 117 (F): HA 5.602 5.602 4.386 1.216 RESID 117 (F): C 173.203 173.203 173.470 -0.267 RESID 117 (F): CA 55.280 55.280 57.361 -2.081 RESID 117 (F): CB 44.290 44.290 38.812 5.479 RESID 117 (F): H 7.390 7.390 7.574 -0.184 RESID 118 (A): N 120.800 120.800 129.179 -8.379 RESID 118 (A): HA 5.216 5.216 5.137 0.079 RESID 118 (A): C 175.150 175.150 174.786 0.364 RESID 118 (A): CA 50.100 50.100 50.348 -0.248 RESID 118 (A): CB 23.490 23.490 22.897 0.593 RESID 118 (A): H 9.290 9.290 7.779 1.511 RESID 119 (Y): N 116.410 116.410 113.898 2.512 RESID 119 (Y): HA 5.929 5.929 5.329 0.600 RESID 119 (Y): C 176.163 176.163 173.298 2.865 RESID 119 (Y): CA 54.730 54.730 56.517 -1.787 RESID 119 (Y): CB 40.530 40.530 40.805 -0.275 RESID 119 (Y): H 8.690 8.690 7.772 0.918 RESID 120 (V): N 122.040 122.040 118.512 3.528 RESID 120 (V): HA 4.313 4.313 5.204 -0.891 RESID 120 (V): C 172.571 172.571 175.043 -2.472 RESID 120 (V): CA 61.570 61.570 59.586 1.984 RESID 120 (V): CB 33.090 33.090 34.638 -1.548 RESID 120 (V): H 8.180 8.180 8.163 0.017 RESID 121 (E): N 127.660 127.660 122.495 5.165 RESID 121 (E): HA 4.756 4.756 5.179 -0.423 RESID 121 (E): C 175.608 175.608 174.702 0.906 RESID 121 (E): CA 54.320 54.320 53.994 0.326 RESID 121 (E): CB 32.770 32.770 33.562 -0.792 RESID 121 (E): H 8.540 8.540 8.981 -0.441 RESID 122 (F): N 127.040 127.040 119.376 7.664 RESID 122 (F): HA 5.243 5.243 4.822 0.421 RESID 122 (F): C 175.428 175.428 174.564 0.864 RESID 122 (F): CA 56.960 56.960 56.491 0.469 RESID 122 (F): CB 41.970 41.970 42.752 -0.781 RESID 122 (F): H 9.140 9.140 8.393 0.747 RESID 123 (V): N 119.520 119.520 121.313 -1.793 RESID 123 (V): HA 3.707 3.707 3.858 -0.151 RESID 123 (V): C 176.096 176.096 175.711 0.385 RESID 123 (V): CA 65.913 65.913 64.638 1.275 RESID 123 (V): CB 33.312 33.312 31.579 1.733 RESID 123 (V): H 8.460 8.460 7.213 1.247 RESID 124 (E): N 117.650 117.650 118.728 -1.078 RESID 124 (E): HA 4.547 4.547 4.392 0.155 RESID 124 (E): C 177.173 177.173 177.801 -0.628 RESID 124 (E): CA 55.740 55.740 56.128 -0.388 RESID 124 (E): CB 30.290 30.290 30.421 -0.131 RESID 124 (E): H 8.820 8.820 7.743 1.077 RESID 125 (I): N 122.410 122.410 124.403 -1.993 RESID 125 (I): HA 3.887 3.887 3.843 0.044 RESID 125 (I): C 178.479 178.479 177.536 0.943 RESID 125 (I): CA 64.710 64.710 65.016 -0.306 RESID 125 (I): CB 38.530 38.530 38.106 0.424 RESID 125 (I): H 8.640 8.640 8.647 -0.007 RESID 126 (D): N 119.400 119.400 120.330 -0.930 RESID 126 (D): HA 4.313 4.313 4.305 0.008 RESID 126 (D): C 176.586 176.586 178.012 -1.426 RESID 126 (D): CA 56.070 56.070 57.987 -1.917 RESID 126 (D): CB 40.120 40.120 40.539 -0.419 RESID 126 (D): H 8.490 8.490 8.407 0.083 RESID 127 (A): N 119.890 119.890 122.031 -2.141 RESID 127 (A): HA 3.807 3.807 3.997 -0.190 RESID 127 (A): C 179.181 179.181 179.464 -0.283 RESID 127 (A): CA 54.610 54.610 54.960 -0.350 RESID 127 (A): CB 20.110 20.110 18.387 1.723 RESID 127 (A): H 7.240 7.240 8.112 -0.872 RESID 128 (V): N 116.730 116.730 118.868 -2.138 RESID 128 (V): HA 3.142 3.142 3.668 -0.526 RESID 128 (V): C 176.945 176.945 177.461 -0.516 RESID 128 (V): CA 66.930 66.930 65.421 1.509 RESID 128 (V): CB 31.670 31.670 31.772 -0.102 RESID 128 (V): H 7.340 7.340 7.628 -0.288 RESID 129 (Q): N 115.050 115.050 119.478 -4.428 RESID 129 (Q): HA 3.941 3.941 3.982 -0.041 RESID 129 (Q): C 178.764 178.764 178.081 0.683 RESID 129 (Q): CA 58.560 58.560 59.421 -0.861 RESID 129 (Q): CB 27.920 27.920 28.540 -0.620 RESID 129 (Q): H 7.280 7.280 8.548 -1.268 RESID 130 (N): N 116.050 116.050 116.764 -0.714 RESID 130 (N): HA 4.450 4.450 4.647 -0.197 RESID 130 (N): C 177.652 177.652 177.036 0.616 RESID 130 (N): CA 55.400 55.400 55.280 0.120 RESID 130 (N): CB 37.370 37.370 38.490 -1.120 RESID 130 (N): H 7.000 7.000 7.945 -0.945 RESID 131 (A): N 124.180 124.180 123.028 1.152 RESID 131 (A): HA 4.288 4.288 4.162 0.126 RESID 131 (A): C 180.149 180.149 178.206 1.943 RESID 131 (A): CA 55.300 55.300 54.563 0.737 RESID 131 (A): CB 19.400 19.400 18.872 0.528 RESID 131 (A): H 8.340 8.340 7.622 0.718 RESID 132 (L): N 117.570 117.570 114.214 3.356 RESID 132 (L): HA 3.929 3.929 4.238 -0.309 RESID 132 (L): C 180.273 180.273 177.501 2.772 RESID 132 (L): CA 57.940 57.940 56.880 1.060 RESID 132 (L): CB 40.600 40.600 41.603 -1.003 RESID 132 (L): H 8.080 8.080 7.998 0.082 RESID 133 (L): N 117.250 117.250 119.095 -1.845 RESID 133 (L): HA 4.347 4.347 4.339 0.008 RESID 133 (L): C 177.652 177.652 177.066 0.586 RESID 133 (L): CA 56.130 56.130 56.835 -0.705 RESID 133 (L): CB 40.630 40.630 43.380 -2.750 RESID 133 (L): H 7.250 7.250 7.019 0.231 RESID 134 (L): N 117.420 117.420 118.942 -1.522 RESID 134 (L): HA 4.509 4.509 4.518 -0.009 RESID 134 (L): C 177.787 177.787 175.180 2.607 RESID 134 (L): CA 54.430 54.430 54.463 -0.033 RESID 134 (L): CB 44.540 44.540 42.213 2.327 RESID 134 (L): H 8.000 8.000 8.114 -0.114 RESID 135 (N): N 120.280 120.280 120.497 -0.217 RESID 135 (N): HA 4.344 4.344 4.856 -0.512 RESID 135 (N): C 174.454 174.454 174.554 -0.100 RESID 135 (N): CA 56.680 56.680 53.850 2.829 RESID 135 (N): CB 39.440 39.440 40.920 -1.480 RESID 135 (N): H 7.520 7.520 8.847 -1.327 RESID 136 (E): N 118.740 118.740 120.481 -1.741 RESID 136 (E): HA 4.015 4.015 4.294 -0.279 RESID 136 (E): C 175.964 175.964 175.841 0.123 RESID 136 (E): CA 59.150 59.150 57.344 1.806 RESID 136 (E): CB 29.163 29.163 27.868 1.295 RESID 136 (E): H 8.660 8.660 8.651 0.009 RESID 137 (T): N 108.510 108.510 117.865 -9.355 RESID 137 (T): HA 4.508 4.508 4.547 -0.039 RESID 137 (T): C 173.064 173.064 173.951 -0.887 RESID 137 (T): CA 61.590 61.590 62.794 -1.204 RESID 137 (T): CB 71.590 71.590 71.450 0.140 RESID 137 (T): H 7.530 7.530 8.309 -0.779 RESID 138 (E): N 119.500 119.500 122.072 -2.572 RESID 138 (E): HA 4.876 4.876 4.714 0.162 RESID 138 (E): C 175.568 175.568 174.328 1.240 RESID 138 (E): CA 55.800 55.800 55.636 0.164 RESID 138 (E): CB 31.960 31.960 32.605 -0.645 RESID 138 (E): H 8.400 8.400 8.355 0.045 RESID 139 (L): N 124.350 124.350 125.643 -1.293 RESID 139 (L): HA 4.475 4.475 4.562 -0.087 RESID 139 (L): C 176.818 176.818 176.052 0.766 RESID 139 (L): CA 54.020 54.020 54.331 -0.311 RESID 139 (L): CB 44.650 44.650 44.428 0.222 RESID 139 (L): H 8.640 8.640 9.160 -0.520 RESID 140 (H): N 131.790 131.790 124.335 7.455 RESID 140 (H): HA 4.569 4.569 4.232 0.337 RESID 140 (H): C 176.532 176.532 175.101 1.431 RESID 140 (H): CA 56.379 56.379 56.776 -0.397 RESID 140 (H): CB 28.840 28.840 29.166 -0.326 RESID 140 (H): H 9.990 9.990 8.956 1.034 RESID 141 (G): N 102.360 102.360 102.364 -0.004 RESID 141 (G): C 173.520 173.520 174.295 -0.775 RESID 141 (G): CA 45.460 45.460 45.069 0.391 RESID 141 (G): H 8.810 8.810 8.565 0.245 RESID 142 (R): N 118.870 118.870 118.912 -0.042 RESID 142 (R): HA 4.592 4.592 4.652 -0.060 RESID 142 (R): C 174.454 174.454 174.581 -0.127 RESID 142 (R): CA 54.160 54.160 54.230 -0.070 RESID 142 (R): CB 33.620 33.620 33.114 0.506 RESID 142 (R): H 7.450 7.450 7.938 -0.488 RESID 143 (Q): N 119.460 119.460 119.780 -0.320 RESID 143 (Q): HA 4.341 4.341 4.497 -0.156 RESID 143 (Q): C 175.864 175.864 174.676 1.188 RESID 143 (Q): CA 55.288 55.288 55.128 0.160 RESID 143 (Q): CB 29.500 29.500 30.138 -0.638 RESID 143 (Q): H 8.480 8.480 8.508 -0.028 RESID 144 (L): N 126.570 126.570 117.519 9.051 RESID 144 (L): HA 4.499 4.499 5.077 -0.578 RESID 144 (L): C 177.321 177.321 175.884 1.437 RESID 144 (L): CA 54.785 54.785 52.422 2.363 RESID 144 (L): CB 44.220 44.220 44.145 0.075 RESID 144 (L): H 9.120 9.120 8.148 0.972 RESID 145 (K): N 121.040 121.040 121.136 -0.096 RESID 145 (K): HA 5.189 5.189 5.002 0.187 RESID 145 (K): C 177.374 177.374 175.087 2.287 RESID 145 (K): CA 53.810 53.810 55.012 -1.202 RESID 145 (K): CB 33.710 33.710 35.281 -1.571 RESID 145 (K): H 7.770 7.770 8.864 -1.094 RESID 146 (V): N 125.710 125.710 128.474 -2.764 RESID 146 (V): HA 4.966 4.966 5.229 -0.263 RESID 146 (V): C 174.315 174.315 175.169 -0.854 RESID 146 (V): CA 61.830 61.830 61.049 0.781 RESID 146 (V): CB 34.760 34.760 33.280 1.480 RESID 146 (V): H 9.150 9.150 9.031 0.119 RESID 147 (S): N 120.350 120.350 121.912 -1.562 RESID 147 (S): HA 4.785 4.785 4.769 0.016 RESID 147 (S): C 172.875 172.875 173.596 -0.721 RESID 147 (S): CA 56.820 56.820 55.795 1.025 RESID 147 (S): CB 66.290 66.290 66.003 0.287 RESID 147 (S): H 9.010 9.010 9.151 -0.141 RESID 148 (A): N 124.950 124.950 127.709 -2.759 RESID 148 (A): HA 4.380 4.380 4.265 0.115 RESID 148 (A): C 177.449 177.449 177.221 0.228 RESID 148 (A): CA 53.030 53.030 52.356 0.674 RESID 148 (A): CB 18.838 18.838 19.393 -0.555 RESID 148 (A): H 9.000 9.000 8.678 0.322 RESID 149 (K): N 123.420 123.420 125.752 -2.332 RESID 149 (K): HA 4.066 4.066 4.363 -0.297 RESID 149 (K): C 175.910 175.910 175.618 0.292 RESID 149 (K): CA 58.420 58.420 55.721 2.699 RESID 149 (K): CB 33.723 33.723 32.305 1.418 RESID 149 (K): H 8.200 8.200 8.553 -0.353 RESID 150 (R): N 120.500 120.500 127.445 -6.945 RESID 150 (R): HA 4.313 4.313 4.495 -0.182 RESID 150 (R): C 175.579 175.579 175.575 0.004 RESID 150 (R): CA 55.640 55.640 54.961 0.680 RESID 150 (R): CB 30.980 30.980 29.566 1.414 RESID 150 (R): H 8.360 8.360 7.911 0.449 RESID 151 (T): N 116.330 116.330 119.719 -3.389 RESID 151 (T): HA 4.239 4.239 4.424 -0.185 RESID 151 (T): C 173.848 173.848 173.762 0.086 RESID 151 (T): CA 61.780 61.780 61.292 0.488 RESID 151 (T): CB 69.350 69.350 69.118 0.232 RESID 151 (T): H 8.100 8.100 8.257 -0.157 RESID 152 (N): N 121.180 121.180 125.323 -4.143 RESID 152 (N): HA 4.640 4.640 4.800 -0.160 RESID 152 (N): C 174.129 174.129 174.120 0.009 RESID 152 (N): CA 53.150 53.150 52.990 0.160 RESID 152 (N): CB 38.890 38.890 40.700 -1.810 RESID 152 (N): H 8.360 8.360 8.405 -0.045 RESID 153 (I): N 122.730 122.730 120.187 2.543 RESID 153 (I): HA 4.390 4.390 4.348 0.042 RESID 153 (I): C 174.354 174.354 174.544 -0.190 RESID 153 (I): CA 58.720 58.720 60.152 -1.432 RESID 153 (I): CB 38.890 38.890 37.503 1.387 RESID 153 (I): H 8.030 8.030 8.400 -0.370 N HA C CA CB H RESID 42 (L): -1.581 -0.057 1.577 0.476 0.903 -0.111 RESID 43 (R): -3.265 -0.252 0.748 4.330 -0.283 0.271 RESID 45 (M): 4.232 -0.276 ----- -0.746 -1.744 0.605 RESID 46 (Q): 1.565 0.200 ----- -2.277 0.743 0.134 RESID 47 (A): 1.220 -0.042 -0.499 -0.260 0.945 0.612 RESID 48 (K): 0.810 -0.159 ----- -0.345 -0.402 0.412 RESID 49 (V): 0.579 0.427 ----- -2.863 0.609 0.579 RESID 50 (E): 2.054 0.262 -0.485 -2.483 1.550 0.596 RESID 51 (K): 4.735 -0.147 -1.543 -1.050 -3.763 0.376 RESID 52 (E): 1.895 0.091 -2.485 -0.482 1.307 0.265 RESID 53 (M): 4.700 -0.172 -1.295 -3.068 1.037 0.007 RESID 54 (G): 3.873 ----- 0.106 0.501 ----- 0.624 RESID 55 (A): -0.592 -0.422 0.025 1.287 -0.128 0.205 RESID 56 (V): 4.206 0.343 1.265 -2.199 1.207 0.776 RESID 57 (Q): 8.403 0.144 -0.468 -1.604 2.026 0.342 RESID 58 (D): 2.205 -0.595 -2.381 -1.218 -1.673 0.394 RESID 59 (S): -0.108 0.172 -0.652 -3.365 0.163 -0.181 RESID 60 (S): 2.873 -0.047 0.875 1.212 1.227 0.272 RESID 61 (S): 0.931 0.175 -1.652 -1.666 0.381 0.687 RESID 62 (T): -2.138 0.254 -1.402 -3.679 1.092 0.036 RESID 63 (S): -0.291 0.282 -0.717 -2.361 0.751 0.512 RESID 64 (A): 3.052 0.200 0.123 -1.880 0.805 0.545 RESID 65 (T): 0.949 0.079 0.364 -1.829 1.369 0.557 RESID 66 (Q): 2.318 -0.323 0.758 0.644 -1.276 0.784 RESID 67 (A): 0.724 -0.357 0.350 0.522 -0.842 -0.147 RESID 68 (E): 0.148 0.025 ----- -0.933 0.754 -0.311 RESID 69 (K): 1.012 -0.017 -0.592 -0.151 0.528 0.017 RESID 70 (E): 2.763 -0.014 0.962 -0.274 -0.100 0.602 RESID 71 (E): 4.217 -0.246 0.241 1.398 -0.849 0.336 RESID 72 (V): 1.109 -0.365 1.817 -1.081 0.584 -0.037 RESID 73 (D): 6.030 -0.333 1.215 1.017 -0.558 0.039 RESID 74 (S): 1.450 -0.257 -1.225 2.768 0.121 0.658 RESID 75 (R): -2.613 0.125 -0.291 1.235 0.849 -0.411 RESID 76 (S): -1.752 0.583 -0.257 0.866 -0.303 0.023 RESID 77 (I): -1.140 0.029 0.221 -0.567 -0.538 0.484 RESID 78 (Y): -2.739 0.420 -0.052 -0.951 1.520 -0.148 RESID 79 (V): -2.456 0.349 -1.068 -1.275 2.157 0.828 RESID 80 (G): 0.034 ----- 0.134 1.151 ----- 0.752 RESID 81 (N): 0.774 -0.172 -1.117 -0.726 -0.400 -0.929 RESID 82 (V): 1.357 -0.605 1.339 -0.328 -0.809 -0.562 RESID 83 (D): 9.844 1.079 ----- 2.144 1.948 0.429 RESID 84 (Y): 4.088 0.113 2.027 0.090 -0.642 0.008 RESID 85 (A): 0.337 -0.173 1.295 1.138 -0.264 1.363 RESID 86 (C): -1.798 -0.241 0.004 1.996 -0.068 0.294 RESID 87 (T): -3.208 0.131 0.328 -0.110 -0.391 -1.028 RESID 88 (P): ----- -0.096 ----- 0.248 -0.474 ----- RESID 89 (E): -1.306 0.001 -0.168 0.030 -0.054 -0.267 RESID 90 (E): 2.044 -0.027 0.927 0.555 1.739 0.160 RESID 91 (V): -1.183 0.268 -0.080 0.800 -0.561 0.314 RESID 92 (Q): 1.012 -0.258 -0.482 1.851 -0.668 0.420 RESID 93 (Q): -1.053 -0.287 0.451 0.975 -0.114 0.171 RESID 94 (H): -0.397 -0.252 -1.409 0.223 2.027 0.361 RESID 95 (F): ----- -0.409 ----- 1.996 3.109 ----- RESID 96 (Q): 0.661 -0.160 -1.321 0.416 -0.443 0.122 RESID 97 (S): -1.319 0.043 0.710 -1.310 -0.953 0.383 RESID 98 (C): 1.141 -0.517 -0.688 0.869 -1.161 0.635 RESID 99 (G): -2.400 ----- -2.193 -0.236 ----- -0.877 RESID 100 (T): -0.432 0.410 1.206 1.121 -0.850 2.037 RESID 101 (V): 7.235 -0.447 0.347 3.174 -1.578 1.188 RESID 102 (N): -1.040 -0.155 -0.376 -0.542 -0.007 0.202 RESID 103 (R): -3.209 -0.254 0.021 1.837 -0.744 -0.460 RESID 104 (V): 3.512 -0.369 0.029 0.895 -1.481 0.163 RESID 105 (T): -0.790 -0.052 1.185 0.145 -0.008 1.312 RESID 106 (I): 2.468 -0.742 1.692 2.335 -3.683 0.801 RESID 107 (L): 1.269 -0.585 1.686 0.571 -5.571 -1.038 RESID 108 (T): 2.296 0.495 1.657 -1.918 3.064 0.437 RESID 109 (D): -4.723 0.043 2.252 -1.866 -0.134 0.001 RESID 110 (K): ----- -0.535 ----- 2.926 0.042 ----- RESID 111 (F): -1.168 0.083 0.050 -1.301 -1.564 -0.652 RESID 112 (G): 1.167 ----- 0.224 0.597 ----- 0.201 RESID 113 (Q): 1.738 -0.109 0.162 0.434 -0.835 -0.306 RESID 114 (P): ----- 0.013 ----- -0.357 0.755 ----- RESID 115 (K): -5.646 0.208 -1.112 -0.291 1.242 0.130 RESID 116 (G): 2.287 ----- -1.191 0.618 ----- 0.742 RESID 117 (F): -7.520 1.216 -0.267 -2.081 5.479 -0.184 RESID 118 (A): -8.379 0.079 0.364 -0.248 0.593 1.511 RESID 119 (Y): 2.512 0.600 2.865 -1.787 -0.275 0.918 RESID 120 (V): 3.528 -0.891 -2.472 1.984 -1.548 0.017 RESID 121 (E): 5.165 -0.423 0.906 0.326 -0.792 -0.441 RESID 122 (F): 7.664 0.421 0.864 0.469 -0.781 0.747 RESID 123 (V): -1.793 -0.151 0.385 1.275 1.733 1.247 RESID 124 (E): -1.078 0.155 -0.628 -0.388 -0.131 1.077 RESID 125 (I): -1.993 0.044 0.943 -0.306 0.424 -0.007 RESID 126 (D): -0.930 0.008 -1.426 -1.917 -0.419 0.083 RESID 127 (A): -2.141 -0.190 -0.283 -0.350 1.723 -0.872 RESID 128 (V): -2.138 -0.526 -0.516 1.509 -0.102 -0.288 RESID 129 (Q): -4.428 -0.041 0.683 -0.861 -0.620 -1.268 RESID 130 (N): -0.714 -0.197 0.616 0.120 -1.120 -0.945 RESID 131 (A): 1.152 0.126 1.943 0.737 0.528 0.718 RESID 132 (L): 3.356 -0.309 2.772 1.060 -1.003 0.082 RESID 133 (L): -1.845 0.008 0.586 -0.705 -2.750 0.231 RESID 134 (L): -1.522 -0.009 2.607 -0.033 2.327 -0.114 RESID 135 (N): -0.217 -0.512 -0.100 2.829 -1.480 -1.327 RESID 136 (E): -1.741 -0.279 0.123 1.806 1.295 0.009 RESID 137 (T): -9.355 -0.039 -0.887 -1.204 0.140 -0.779 RESID 138 (E): -2.572 0.162 1.240 0.164 -0.645 0.045 RESID 139 (L): -1.293 -0.087 0.766 -0.311 0.222 -0.520 RESID 140 (H): 7.455 0.337 1.431 -0.397 -0.326 1.034 RESID 141 (G): -0.004 ----- -0.775 0.391 ----- 0.245 RESID 142 (R): -0.042 -0.060 -0.127 -0.070 0.506 -0.488 RESID 143 (Q): -0.320 -0.156 1.188 0.160 -0.638 -0.028 RESID 144 (L): 9.051 -0.578 1.437 2.363 0.075 0.972 RESID 145 (K): -0.096 0.187 2.287 -1.202 -1.571 -1.094 RESID 146 (V): -2.764 -0.263 -0.854 0.781 1.480 0.119 RESID 147 (S): -1.562 0.016 -0.721 1.025 0.287 -0.141 RESID 148 (A): -2.759 0.115 0.228 0.674 -0.555 0.322 RESID 149 (K): -2.332 -0.297 0.292 2.699 1.418 -0.353 RESID 150 (R): -6.945 -0.182 0.004 0.680 1.414 0.449 RESID 151 (T): -3.389 -0.185 0.086 0.488 0.232 -0.157 RESID 152 (N): -4.143 -0.160 0.009 0.160 -1.810 -0.045 RESID 153 (I): 2.543 0.042 -0.190 -1.432 1.387 -0.370 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 108 Average Difference: -0.282 +/- 3.410 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 117 Average Difference: 0.042 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 102 Average Difference: -0.181 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 112 Average Difference: -0.063 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 106 Average Difference: -0.039 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 108 Average Difference: -0.169 +/- 0.604 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 124.091 -0.666 RESID 41 (A): HA 4.053 4.053 4.523 -0.470 RESID 41 (A): C 177.959 177.959 176.088 1.871 RESID 41 (A): CA 52.695 52.695 52.066 0.629 RESID 41 (A): CB 18.996 18.996 19.904 -0.908 RESID 41 (A): H 7.929 7.929 8.137 -0.208 RESID 42 (L): N 120.311 120.311 122.501 -2.190 RESID 42 (L): HA 4.319 4.319 4.453 -0.134 RESID 42 (L): C 177.579 177.579 175.989 1.590 RESID 42 (L): CA 55.743 55.743 55.192 0.551 RESID 42 (L): CB 41.950 41.950 41.147 0.803 RESID 42 (L): H 8.136 8.136 8.226 -0.090 RESID 43 (R): N 121.516 121.516 124.945 -3.429 RESID 43 (R): HA 4.343 4.343 4.555 -0.212 RESID 43 (R): C 177.096 177.096 176.158 0.938 RESID 43 (R): CA 59.676 59.676 56.174 3.502 RESID 43 (R): CB 32.908 32.908 33.160 -0.252 RESID 43 (R): H 8.050 8.050 7.746 0.304 RESID 45 (M): N 119.460 119.460 116.579 2.881 RESID 45 (M): HA 4.338 4.338 4.646 -0.308 RESID 45 (M): CA 56.060 56.060 56.691 -0.631 RESID 45 (M): CB 29.770 29.770 32.562 -2.792 RESID 45 (M): H 8.480 8.480 7.701 0.779 RESID 46 (Q): N 122.270 122.270 120.170 2.100 RESID 46 (Q): HA 4.330 4.330 4.127 0.203 RESID 46 (Q): CA 55.898 55.898 58.555 -2.657 RESID 46 (Q): CB 28.840 28.840 27.675 1.165 RESID 46 (Q): H 8.430 8.430 8.463 -0.033 RESID 47 (A): N 122.720 122.720 121.851 0.869 RESID 47 (A): HA 4.226 4.226 4.168 0.058 RESID 47 (A): C 177.804 177.804 178.632 -0.828 RESID 47 (A): CA 53.096 53.096 53.975 -0.879 RESID 47 (A): CB 19.380 19.380 18.447 0.933 RESID 47 (A): H 8.280 8.280 7.794 0.486 RESID 48 (K): N 119.580 119.580 118.107 1.473 RESID 48 (K): HA 4.012 4.012 4.221 -0.209 RESID 48 (K): CA 57.290 57.290 56.982 0.308 RESID 48 (K): CB 32.085 32.085 32.402 -0.317 RESID 48 (K): H 8.080 8.080 7.587 0.493 RESID 49 (V): N 121.030 121.030 120.593 0.437 RESID 49 (V): HA 4.070 4.070 3.644 0.426 RESID 49 (V): CA 62.291 62.291 65.134 -2.843 RESID 49 (V): CB 32.550 32.550 31.994 0.556 RESID 49 (V): H 8.090 8.090 7.703 0.387 RESID 50 (E): N 118.970 118.970 117.686 1.284 RESID 50 (E): HA 4.305 4.305 4.080 0.225 RESID 50 (E): C 176.820 176.820 177.794 -0.974 RESID 50 (E): CA 56.334 56.334 58.624 -2.290 RESID 50 (E): CB 31.026 31.026 29.235 1.791 RESID 50 (E): H 8.250 8.250 7.773 0.477 RESID 51 (K): N 121.840 121.840 117.555 4.285 RESID 51 (K): HA 4.192 4.192 4.384 -0.192 RESID 51 (K): C 177.652 177.652 178.725 -1.073 RESID 51 (K): CA 57.012 57.012 57.889 -0.877 RESID 51 (K): CB 29.520 29.520 33.389 -3.869 RESID 51 (K): H 8.010 8.010 7.761 0.249 RESID 52 (E): N 121.184 121.184 118.891 2.293 RESID 52 (E): HA 4.296 4.296 4.268 0.028 RESID 52 (E): C 176.384 176.384 178.609 -2.225 RESID 52 (E): CA 57.415 57.415 57.024 0.391 RESID 52 (E): CB 30.386 30.386 28.715 1.671 RESID 52 (E): H 8.285 8.285 8.069 0.216 RESID 53 (M): N 121.967 121.967 118.171 3.796 RESID 53 (M): HA 4.273 4.273 4.401 -0.128 RESID 53 (M): C 176.401 176.401 178.006 -1.605 RESID 53 (M): CA 55.186 55.186 58.500 -3.314 RESID 53 (M): CB 33.173 33.173 32.039 1.134 RESID 53 (M): H 8.255 8.255 7.748 0.507 RESID 54 (G): N 110.280 110.280 106.550 3.730 RESID 54 (G): C 174.176 174.176 174.046 0.130 RESID 54 (G): CA 45.520 45.520 44.962 0.558 RESID 54 (G): H 8.500 8.500 7.950 0.550 RESID 55 (A): N 123.420 123.420 123.234 0.186 RESID 55 (A): HA 4.363 4.363 4.814 -0.451 RESID 55 (A): C 177.558 177.558 176.900 0.658 RESID 55 (A): CA 52.550 52.550 51.298 1.252 RESID 55 (A): CB 19.250 19.250 19.654 -0.404 RESID 55 (A): H 7.940 7.940 7.722 0.218 RESID 56 (V): N 119.580 119.580 115.987 3.593 RESID 56 (V): HA 4.126 4.126 3.851 0.275 RESID 56 (V): C 178.069 178.069 176.088 1.981 RESID 56 (V): CA 62.470 62.470 64.410 -1.940 RESID 56 (V): CB 32.890 32.890 31.771 1.119 RESID 56 (V): H 8.080 8.080 7.334 0.746 RESID 57 (Q): N 124.180 124.180 116.879 7.301 RESID 57 (Q): HA 4.285 4.285 4.243 0.042 RESID 57 (Q): C 175.606 175.606 175.969 -0.363 RESID 57 (Q): CA 56.080 56.080 57.304 -1.224 RESID 57 (Q): CB 29.890 29.890 28.235 1.655 RESID 57 (Q): H 8.450 8.450 8.023 0.427 RESID 58 (D): N 122.320 122.320 120.276 2.044 RESID 58 (D): HA 4.140 4.140 4.803 -0.663 RESID 58 (D): C 176.480 176.480 177.885 -1.405 RESID 58 (D): CA 54.240 54.240 55.519 -1.279 RESID 58 (D): CB 41.380 41.380 43.150 -1.770 RESID 58 (D): H 8.420 8.420 7.963 0.457 RESID 59 (S): N 117.270 117.270 117.028 0.242 RESID 59 (S): HA 4.480 4.480 4.364 0.116 RESID 59 (S): C 174.918 174.918 175.438 -0.520 RESID 59 (S): CA 58.690 58.690 61.642 -2.952 RESID 59 (S): CB 63.700 63.700 63.670 0.030 RESID 59 (S): H 8.430 8.430 8.637 -0.207 RESID 60 (S): N 117.890 117.890 115.336 2.554 RESID 60 (S): HA 4.460 4.460 4.489 -0.029 RESID 60 (S): C 174.868 174.868 174.235 0.633 RESID 60 (S): CA 59.070 59.070 57.990 1.080 RESID 60 (S): CB 63.800 63.800 62.030 1.770 RESID 60 (S): H 8.450 8.450 8.265 0.185 RESID 61 (S): N 117.500 117.500 116.214 1.286 RESID 61 (S): HA 4.627 4.627 4.485 0.142 RESID 61 (S): C 174.819 174.819 176.596 -1.777 RESID 61 (S): CA 58.760 58.760 60.469 -1.709 RESID 61 (S): CB 63.670 63.670 63.221 0.449 RESID 61 (S): H 8.280 8.280 7.401 0.879 RESID 62 (T): N 115.660 115.660 117.156 -1.496 RESID 62 (T): HA 4.382 4.382 4.140 0.242 RESID 62 (T): C 174.830 174.830 176.172 -1.342 RESID 62 (T): CA 62.000 62.000 65.737 -3.737 RESID 62 (T): CB 69.680 69.680 68.640 1.040 RESID 62 (T): H 8.160 8.160 7.853 0.307 RESID 63 (S): N 118.100 118.100 117.643 0.457 RESID 63 (S): HA 4.453 4.453 4.123 0.330 RESID 63 (S): C 174.634 174.634 175.396 -0.762 RESID 63 (S): CA 58.590 58.590 62.015 -3.425 RESID 63 (S): CB 63.580 63.580 63.066 0.514 RESID 63 (S): H 8.290 8.290 7.571 0.719 RESID 64 (A): N 126.120 126.120 122.868 3.252 RESID 64 (A): HA 4.407 4.407 4.230 0.177 RESID 64 (A): C 178.376 178.376 178.404 -0.028 RESID 64 (A): CA 53.110 53.110 55.144 -2.034 RESID 64 (A): CB 19.350 19.350 18.523 0.827 RESID 64 (A): H 8.300 8.300 7.653 0.647 RESID 65 (T): N 112.880 112.880 112.669 0.211 RESID 65 (T): HA 4.288 4.288 4.139 0.149 RESID 65 (T): C 175.222 175.222 174.984 0.238 RESID 65 (T): CA 62.200 62.200 64.490 -2.290 RESID 65 (T): CB 70.040 70.040 68.615 1.425 RESID 65 (T): H 8.200 8.200 7.610 0.590 RESID 66 (Q): N 122.291 122.291 120.660 1.631 RESID 66 (Q): HA 4.100 4.100 4.395 -0.295 RESID 66 (Q): C 176.660 176.660 176.422 0.238 RESID 66 (Q): CA 57.275 57.275 57.133 0.142 RESID 66 (Q): CB 28.326 28.326 29.965 -1.639 RESID 66 (Q): H 8.418 8.418 7.436 0.982 RESID 67 (A): N 122.730 122.730 121.915 0.815 RESID 67 (A): HA 4.052 4.052 4.314 -0.262 RESID 67 (A): C 179.462 179.462 179.561 -0.099 RESID 67 (A): CA 54.071 54.071 54.393 -0.322 RESID 67 (A): CB 18.405 18.405 18.913 -0.508 RESID 67 (A): H 8.284 8.284 8.417 -0.133 RESID 68 (E): N 119.592 119.592 119.398 0.194 RESID 68 (E): HA 4.079 4.079 3.967 0.112 RESID 68 (E): CA 57.847 57.847 59.236 -1.389 RESID 68 (E): CB 29.997 29.997 29.364 0.633 RESID 68 (E): H 8.078 8.078 8.170 -0.092 RESID 69 (K): N 121.015 121.015 119.997 1.018 RESID 69 (K): HA 4.004 4.004 3.996 0.008 RESID 69 (K): C 177.871 177.871 178.555 -0.684 RESID 69 (K): CA 58.544 58.544 58.973 -0.429 RESID 69 (K): CB 32.503 32.503 31.896 0.607 RESID 69 (K): H 8.090 8.090 8.134 -0.044 RESID 70 (E): N 118.996 118.996 118.020 0.976 RESID 70 (E): HA 4.029 4.029 3.967 0.062 RESID 70 (E): C 178.364 178.364 179.089 -0.725 RESID 70 (E): CA 58.669 58.669 59.374 -0.705 RESID 70 (E): CB 29.550 29.550 29.464 0.086 RESID 70 (E): H 8.251 8.251 7.764 0.487 RESID 71 (E): N 121.851 121.851 119.202 2.649 RESID 71 (E): HA 4.020 4.020 4.086 -0.066 RESID 71 (E): C 178.705 178.705 178.652 0.053 RESID 71 (E): CA 59.365 59.365 58.814 0.551 RESID 71 (E): CB 29.411 29.411 29.349 0.061 RESID 71 (E): H 8.005 8.005 7.657 0.348 RESID 72 (V): N 120.572 120.572 120.393 0.179 RESID 72 (V): HA 3.659 3.659 4.015 -0.356 RESID 72 (V): C 179.869 179.869 178.460 1.409 RESID 72 (V): CA 65.318 65.318 66.462 -1.144 RESID 72 (V): CB 32.241 32.241 31.594 0.647 RESID 72 (V): H 7.844 7.844 8.003 -0.159 RESID 73 (D): N 123.749 123.749 118.115 5.634 RESID 73 (D): HA 4.107 4.107 4.506 -0.399 RESID 73 (D): C 178.853 178.853 178.100 0.753 RESID 73 (D): CA 57.833 57.833 56.854 0.979 RESID 73 (D): CB 39.721 39.721 40.886 -1.165 RESID 73 (D): H 8.602 8.602 8.673 -0.071 RESID 74 (S): N 115.484 115.484 112.192 3.292 RESID 74 (S): HA 4.308 4.308 4.701 -0.393 RESID 74 (S): C 173.357 173.357 174.841 -1.484 RESID 74 (S): CA 61.037 61.037 59.189 1.848 RESID 74 (S): CB 63.406 63.406 63.267 0.139 RESID 74 (S): H 8.098 8.098 7.521 0.577 RESID 75 (R): N 118.929 118.929 121.902 -2.973 RESID 75 (R): HA 4.698 4.698 4.559 0.139 RESID 75 (R): C 174.593 174.593 174.814 -0.221 RESID 75 (R): CA 55.882 55.882 54.764 1.117 RESID 75 (R): CB 30.665 30.665 29.905 0.760 RESID 75 (R): H 7.295 7.295 7.441 -0.146 RESID 76 (S): N 112.430 112.430 113.821 -1.391 RESID 76 (S): HA 6.060 6.060 5.489 0.571 RESID 76 (S): C 172.876 172.876 173.101 -0.225 RESID 76 (S): CA 57.140 57.140 56.250 0.890 RESID 76 (S): CB 66.790 66.790 67.078 -0.288 RESID 76 (S): H 7.480 7.480 7.510 -0.030 RESID 77 (I): N 113.480 113.480 114.544 -1.064 RESID 77 (I): HA 5.040 5.040 4.937 0.103 RESID 77 (I): C 173.901 173.901 173.612 0.289 RESID 77 (I): CA 59.300 59.300 59.847 -0.547 RESID 77 (I): CB 41.100 41.100 41.526 -0.426 RESID 77 (I): H 8.910 8.910 8.514 0.396 RESID 78 (Y): N 123.410 123.410 127.219 -3.809 RESID 78 (Y): HA 5.288 5.288 4.858 0.430 RESID 78 (Y): C 173.904 173.904 174.015 -0.111 RESID 78 (Y): CA 56.100 56.100 56.834 -0.734 RESID 78 (Y): CB 41.270 41.270 39.848 1.422 RESID 78 (Y): H 9.200 9.200 9.189 0.011 RESID 79 (V): N 127.570 127.570 129.571 -2.001 RESID 79 (V): HA 4.903 4.903 4.424 0.479 RESID 79 (V): C 174.037 174.037 174.888 -0.851 RESID 79 (V): CA 60.220 60.220 61.426 -1.206 RESID 79 (V): CB 33.800 33.800 31.907 1.893 RESID 79 (V): H 9.020 9.020 8.867 0.153 RESID 80 (G): N 112.870 112.870 112.686 0.184 RESID 80 (G): C 173.042 173.042 172.884 0.158 RESID 80 (G): CA 43.730 43.730 42.668 1.062 RESID 80 (G): H 9.660 9.660 8.957 0.703 RESID 81 (N): N 116.490 116.490 115.558 0.932 RESID 81 (N): HA 4.187 4.187 4.241 -0.054 RESID 81 (N): C 173.561 173.561 174.264 -0.703 RESID 81 (N): CA 53.290 53.290 54.163 -0.873 RESID 81 (N): CB 37.640 37.640 37.825 -0.185 RESID 81 (N): H 7.910 7.910 8.712 -0.802 RESID 82 (V): N 116.730 116.730 115.103 1.627 RESID 82 (V): HA 3.415 3.415 3.968 -0.553 RESID 82 (V): C 176.957 176.957 175.274 1.683 RESID 82 (V): CA 61.610 61.610 61.007 0.603 RESID 82 (V): CB 31.660 31.660 32.474 -0.814 RESID 82 (V): H 7.340 7.340 7.191 0.149 RESID 83 (D): N 130.560 130.560 121.123 9.437 RESID 83 (D): HA 5.600 5.600 4.426 1.174 RESID 83 (D): CA 55.780 55.780 53.909 1.871 RESID 83 (D): CB 44.330 44.330 42.294 2.037 RESID 83 (D): H 8.870 8.870 8.437 0.433 RESID 84 (Y): N 125.410 125.410 121.882 3.528 RESID 84 (Y): HA 4.389 4.389 4.193 0.196 RESID 84 (Y): C 176.793 176.793 174.908 1.885 RESID 84 (Y): CA 58.920 58.920 58.681 0.239 RESID 84 (Y): CB 37.110 37.110 37.742 -0.632 RESID 84 (Y): H 8.160 8.160 8.180 -0.020 RESID 85 (A): N 120.500 120.500 119.928 0.572 RESID 85 (A): HA 4.258 4.258 4.379 -0.121 RESID 85 (A): C 178.380 178.380 177.035 1.345 RESID 85 (A): CA 52.010 52.010 50.967 1.043 RESID 85 (A): CB 19.060 19.060 19.165 -0.105 RESID 85 (A): H 8.770 8.770 7.931 0.839 RESID 86 (C): N 117.350 117.350 119.284 -1.934 RESID 86 (C): HA 4.340 4.340 4.233 0.107 RESID 86 (C): C 174.871 174.871 175.059 -0.188 RESID 86 (C): CA 60.640 60.640 58.694 1.946 RESID 86 (C): CB 27.700 27.700 28.461 -0.761 RESID 86 (C): H 7.610 7.610 7.437 0.173 RESID 87 (T): N 114.580 114.580 117.530 -2.950 RESID 87 (T): HA 4.811 4.811 4.682 0.129 RESID 87 (T): C 174.044 174.044 173.925 0.119 RESID 87 (T): CA 58.900 58.900 59.081 -0.181 RESID 87 (T): CB 68.920 68.920 69.328 -0.408 RESID 87 (T): H 8.170 8.170 9.337 -1.167 RESID 88 (P): HA 3.990 3.990 4.187 -0.197 RESID 88 (P): CA 65.876 65.876 65.307 0.569 RESID 88 (P): CB 31.403 31.403 31.991 -0.588 RESID 89 (E): N 116.830 116.830 118.548 -1.718 RESID 89 (E): HA 4.014 4.014 4.028 -0.014 RESID 89 (E): C 178.625 178.625 178.747 -0.122 RESID 89 (E): CA 60.750 60.750 60.227 0.523 RESID 89 (E): CB 28.880 28.880 29.152 -0.272 RESID 89 (E): H 8.730 8.730 8.896 -0.166 RESID 90 (E): N 121.420 121.420 119.065 2.355 RESID 90 (E): HA 4.007 4.007 4.008 -0.001 RESID 90 (E): C 179.643 179.643 179.022 0.621 RESID 90 (E): CA 59.460 59.460 59.009 0.451 RESID 90 (E): CB 31.050 31.050 29.184 1.865 RESID 90 (E): H 7.910 7.910 7.610 0.300 RESID 91 (V): N 119.490 119.490 120.810 -1.320 RESID 91 (V): HA 3.583 3.583 3.401 0.182 RESID 91 (V): C 177.513 177.513 177.585 -0.072 RESID 91 (V): CA 66.740 66.740 66.036 0.704 RESID 91 (V): CB 31.280 31.280 31.910 -0.630 RESID 91 (V): H 7.580 7.580 7.129 0.451 RESID 92 (Q): N 119.870 119.870 118.858 1.012 RESID 92 (Q): HA 3.696 3.696 4.077 -0.381 RESID 92 (Q): C 177.791 177.791 178.226 -0.435 RESID 92 (Q): CA 60.560 60.560 58.671 1.889 RESID 92 (Q): CB 27.620 27.620 28.230 -0.610 RESID 92 (Q): H 8.750 8.750 8.208 0.542 RESID 93 (Q): N 116.050 116.050 116.846 -0.796 RESID 93 (Q): HA 4.005 4.005 4.014 -0.009 RESID 93 (Q): C 177.995 177.995 177.516 0.479 RESID 93 (Q): CA 58.650 58.650 57.904 0.746 RESID 93 (Q): CB 28.290 28.290 28.567 -0.277 RESID 93 (Q): H 8.370 8.370 8.142 0.228 RESID 94 (H): N 119.340 119.340 120.805 -1.465 RESID 94 (H): HA 4.046 4.046 4.247 -0.201 RESID 94 (H): C 176.123 176.123 177.467 -1.344 RESID 94 (H): CA 59.600 59.600 59.325 0.275 RESID 94 (H): CB 32.070 32.070 29.850 2.220 RESID 94 (H): H 7.720 7.720 7.380 0.340 RESID 95 (F): HA 4.550 4.550 4.714 -0.164 RESID 95 (F): CA 58.862 58.862 58.095 0.767 RESID 95 (F): CB 40.836 40.836 37.719 3.117 RESID 96 (Q): N 120.730 120.730 120.029 0.701 RESID 96 (Q): HA 4.162 4.162 4.404 -0.242 RESID 96 (Q): C 176.205 176.205 177.342 -1.137 RESID 96 (Q): CA 58.720 58.720 58.133 0.587 RESID 96 (Q): CB 27.910 27.910 28.323 -0.413 RESID 96 (Q): H 7.800 7.800 7.694 0.106 RESID 97 (S): N 113.500 113.500 115.064 -1.564 RESID 97 (S): HA 4.318 4.318 4.239 0.079 RESID 97 (S): C 175.901 175.901 175.077 0.824 RESID 97 (S): CA 59.720 59.720 60.764 -1.044 RESID 97 (S): CB 62.380 62.380 63.032 -0.652 RESID 97 (S): H 8.380 8.380 7.878 0.502 RESID 98 (C): N 119.480 119.480 118.217 1.263 RESID 98 (C): HA 4.076 4.076 4.359 -0.283 RESID 98 (C): C 173.946 173.946 174.801 -0.855 RESID 98 (C): CA 61.130 61.130 60.056 1.074 RESID 98 (C): CB 28.890 28.890 29.082 -0.192 RESID 98 (C): H 8.180 8.180 7.542 0.638 RESID 99 (G): N 104.740 104.740 106.743 -2.003 RESID 99 (G): C 170.284 170.284 172.221 -1.937 RESID 99 (G): CA 44.340 44.340 44.432 -0.092 RESID 99 (G): H 7.370 7.370 8.142 -0.772 RESID 100 (T): N 118.030 118.030 117.401 0.629 RESID 100 (T): HA 4.276 4.276 3.883 0.393 RESID 100 (T): C 175.012 175.012 173.842 1.170 RESID 100 (T): CA 63.640 63.640 62.464 1.176 RESID 100 (T): CB 68.070 68.070 68.871 -0.801 RESID 100 (T): H 10.040 10.040 7.991 2.049 RESID 101 (V): N 130.480 130.480 123.724 6.756 RESID 101 (V): HA 3.740 3.740 4.240 -0.500 RESID 101 (V): C 175.150 175.150 174.827 0.323 RESID 101 (V): CA 63.410 63.410 60.182 3.228 RESID 101 (V): CB 32.480 32.480 33.985 -1.505 RESID 101 (V): H 9.160 9.160 8.054 1.106 RESID 102 (N): N 127.580 127.580 129.005 -1.425 RESID 102 (N): HA 4.781 4.781 4.908 -0.127 RESID 102 (N): C 174.958 174.958 175.029 -0.071 RESID 102 (N): CA 53.820 53.820 54.429 -0.609 RESID 102 (N): CB 40.800 40.800 40.706 0.094 RESID 102 (N): H 9.510 9.510 9.420 0.090 RESID 103 (R): N 115.420 115.420 118.429 -3.009 RESID 103 (R): HA 4.424 4.424 4.658 -0.234 RESID 103 (R): C 173.481 173.481 173.514 -0.033 RESID 103 (R): CA 56.220 56.220 55.280 0.940 RESID 103 (R): CB 33.790 33.790 34.508 -0.718 RESID 103 (R): H 7.460 7.460 7.769 -0.309 RESID 104 (V): N 125.340 125.340 122.038 3.302 RESID 104 (V): HA 4.623 4.623 5.010 -0.387 RESID 104 (V): C 174.574 174.574 174.312 0.262 RESID 104 (V): CA 61.340 61.340 60.938 0.402 RESID 104 (V): CB 34.240 34.240 35.897 -1.657 RESID 104 (V): H 8.680 8.680 8.433 0.247 RESID 105 (T): N 123.560 123.560 124.378 -0.818 RESID 105 (T): HA 4.505 4.505 4.666 -0.161 RESID 105 (T): C 173.548 173.548 172.694 0.854 RESID 105 (T): CA 61.250 61.250 61.217 0.034 RESID 105 (T): CB 70.950 70.950 71.032 -0.082 RESID 105 (T): H 8.950 8.950 7.572 1.378 RESID 106 (I): N 128.490 128.490 126.552 1.938 RESID 106 (I): HA 4.113 4.113 5.042 -0.929 RESID 106 (I): C 175.683 175.683 174.282 1.401 RESID 106 (I): CA 61.250 61.250 59.227 2.023 RESID 106 (I): CB 37.080 37.080 40.511 -3.431 RESID 106 (I): H 9.090 9.090 8.457 0.633 RESID 107 (L): N 129.960 129.960 129.240 0.720 RESID 107 (L): HA 4.371 4.371 4.993 -0.622 RESID 107 (L): C 176.597 176.597 174.963 1.634 RESID 107 (L): CA 54.764 54.764 54.118 0.646 RESID 107 (L): CB 41.380 41.380 46.750 -5.370 RESID 107 (L): H 8.100 8.100 9.295 -1.195 RESID 108 (T): N 120.520 120.520 119.517 1.003 RESID 108 (T): HA 5.052 5.052 4.564 0.488 RESID 108 (T): C 174.742 174.742 173.157 1.585 RESID 108 (T): CA 59.150 59.150 61.323 -2.173 RESID 108 (T): CB 72.610 72.610 69.404 3.206 RESID 108 (T): H 8.770 8.770 8.371 0.399 RESID 109 (D): N 120.490 120.490 125.767 -5.277 RESID 109 (D): HA 4.699 4.699 4.658 0.041 RESID 109 (D): C 178.486 178.486 176.377 2.109 RESID 109 (D): CA 52.180 52.180 54.442 -2.262 RESID 109 (D): CB 41.900 41.900 42.246 -0.346 RESID 109 (D): H 8.780 8.780 8.843 -0.063 RESID 110 (K): HA 4.046 4.046 4.570 -0.524 RESID 110 (K): CA 58.126 58.126 55.432 2.694 RESID 110 (K): CB 31.111 31.111 31.110 0.001 RESID 111 (F): N 119.280 119.280 120.101 -0.821 RESID 111 (F): HA 4.739 4.739 4.629 0.110 RESID 111 (F): C 176.204 176.204 176.326 -0.122 RESID 111 (F): CA 57.000 57.000 58.729 -1.729 RESID 111 (F): CB 38.870 38.870 40.450 -1.581 RESID 111 (F): H 8.140 8.140 8.861 -0.721 RESID 112 (G): N 108.500 108.500 107.617 0.883 RESID 112 (G): C 174.044 174.044 174.055 -0.011 RESID 112 (G): CA 45.310 45.310 44.775 0.535 RESID 112 (G): H 8.160 8.160 8.130 0.030 RESID 113 (Q): N 121.800 121.800 120.707 1.093 RESID 113 (Q): HA 4.657 4.657 4.784 -0.127 RESID 113 (Q): C 173.975 173.975 173.864 0.111 RESID 113 (Q): CA 52.860 52.860 53.785 -0.925 RESID 113 (Q): CB 28.210 28.210 28.921 -0.711 RESID 113 (Q): H 8.550 8.550 8.815 -0.265 RESID 114 (P): HA 4.375 4.375 4.291 0.084 RESID 114 (P): CA 63.139 63.139 63.372 -0.233 RESID 114 (P): CB 32.503 32.503 31.105 1.398 RESID 115 (K): N 118.340 118.340 124.892 -6.552 RESID 115 (K): HA 4.476 4.476 4.033 0.443 RESID 115 (K): C 176.793 176.793 177.739 -0.946 RESID 115 (K): CA 56.210 56.210 57.059 -0.848 RESID 115 (K): CB 34.450 34.450 32.924 1.526 RESID 115 (K): H 8.230 8.230 7.917 0.313 RESID 116 (G): N 108.590 108.590 105.868 2.722 RESID 116 (G): C 173.334 173.334 174.988 -1.654 RESID 116 (G): CA 45.450 45.450 44.555 0.895 RESID 116 (G): H 8.970 8.970 8.105 0.865 RESID 117 (F): N 115.720 115.720 122.042 -6.322 RESID 117 (F): HA 5.602 5.602 4.445 1.157 RESID 117 (F): C 173.203 173.203 174.690 -1.487 RESID 117 (F): CA 55.280 55.280 58.818 -3.538 RESID 117 (F): CB 44.290 44.290 37.966 6.324 RESID 117 (F): H 7.390 7.390 7.363 0.027 RESID 118 (A): N 120.800 120.800 126.336 -5.536 RESID 118 (A): HA 5.216 5.216 5.721 -0.505 RESID 118 (A): C 175.150 175.150 175.143 0.007 RESID 118 (A): CA 50.100 50.100 50.690 -0.590 RESID 118 (A): CB 23.490 23.490 23.516 -0.026 RESID 118 (A): H 9.290 9.290 8.475 0.815 RESID 119 (Y): N 116.410 116.410 114.651 1.759 RESID 119 (Y): HA 5.929 5.929 5.609 0.320 RESID 119 (Y): C 176.163 176.163 173.407 2.756 RESID 119 (Y): CA 54.730 54.730 56.460 -1.730 RESID 119 (Y): CB 40.530 40.530 41.068 -0.538 RESID 119 (Y): H 8.690 8.690 7.938 0.752 RESID 120 (V): N 122.040 122.040 118.498 3.542 RESID 120 (V): HA 4.313 4.313 5.195 -0.882 RESID 120 (V): C 172.571 172.571 174.997 -2.426 RESID 120 (V): CA 61.570 61.570 59.563 2.006 RESID 120 (V): CB 33.090 33.090 34.642 -1.552 RESID 120 (V): H 8.180 8.180 8.052 0.128 RESID 121 (E): N 127.660 127.660 121.956 5.704 RESID 121 (E): HA 4.756 4.756 5.258 -0.502 RESID 121 (E): C 175.608 175.608 174.686 0.922 RESID 121 (E): CA 54.320 54.320 54.030 0.290 RESID 121 (E): CB 32.770 32.770 33.786 -1.016 RESID 121 (E): H 8.540 8.540 8.846 -0.306 RESID 122 (F): N 127.040 127.040 119.024 8.016 RESID 122 (F): HA 5.243 5.243 4.837 0.406 RESID 122 (F): C 175.428 175.428 174.450 0.978 RESID 122 (F): CA 56.960 56.960 56.625 0.335 RESID 122 (F): CB 41.970 41.970 42.661 -0.691 RESID 122 (F): H 9.140 9.140 8.360 0.780 RESID 123 (V): N 119.520 119.520 121.336 -1.816 RESID 123 (V): HA 3.707 3.707 3.880 -0.173 RESID 123 (V): C 176.096 176.096 175.727 0.369 RESID 123 (V): CA 65.913 65.913 64.707 1.206 RESID 123 (V): CB 33.312 33.312 31.656 1.656 RESID 123 (V): H 8.460 8.460 7.147 1.313 RESID 124 (E): N 117.650 117.650 119.112 -1.462 RESID 124 (E): HA 4.547 4.547 4.332 0.215 RESID 124 (E): C 177.173 177.173 178.035 -0.862 RESID 124 (E): CA 55.740 55.740 56.500 -0.760 RESID 124 (E): CB 30.290 30.290 30.270 0.020 RESID 124 (E): H 8.820 8.820 7.798 1.022 RESID 125 (I): N 122.410 122.410 125.066 -2.656 RESID 125 (I): HA 3.887 3.887 3.804 0.083 RESID 125 (I): C 178.479 178.479 177.584 0.895 RESID 125 (I): CA 64.710 64.710 65.117 -0.407 RESID 125 (I): CB 38.530 38.530 37.980 0.550 RESID 125 (I): H 8.640 8.640 8.592 0.048 RESID 126 (D): N 119.400 119.400 120.483 -1.083 RESID 126 (D): HA 4.313 4.313 4.340 -0.027 RESID 126 (D): C 176.586 176.586 177.833 -1.247 RESID 126 (D): CA 56.070 56.070 57.937 -1.867 RESID 126 (D): CB 40.120 40.120 40.474 -0.354 RESID 126 (D): H 8.490 8.490 8.643 -0.153 RESID 127 (A): N 119.890 119.890 121.893 -2.003 RESID 127 (A): HA 3.807 3.807 4.015 -0.208 RESID 127 (A): C 179.181 179.181 179.446 -0.265 RESID 127 (A): CA 54.610 54.610 54.914 -0.304 RESID 127 (A): CB 20.110 20.110 18.450 1.660 RESID 127 (A): H 7.240 7.240 7.399 -0.159 RESID 128 (V): N 116.730 116.730 118.963 -2.233 RESID 128 (V): HA 3.142 3.142 3.663 -0.521 RESID 128 (V): C 176.945 176.945 177.401 -0.456 RESID 128 (V): CA 66.930 66.930 65.497 1.433 RESID 128 (V): CB 31.670 31.670 31.901 -0.232 RESID 128 (V): H 7.340 7.340 7.634 -0.294 RESID 129 (Q): N 115.050 115.050 119.876 -4.826 RESID 129 (Q): HA 3.941 3.941 3.989 -0.048 RESID 129 (Q): C 178.764 178.764 178.320 0.444 RESID 129 (Q): CA 58.560 58.560 59.067 -0.507 RESID 129 (Q): CB 27.920 27.920 28.346 -0.426 RESID 129 (Q): H 7.280 7.280 8.556 -1.276 RESID 130 (N): N 116.050 116.050 116.975 -0.925 RESID 130 (N): HA 4.450 4.450 4.574 -0.124 RESID 130 (N): C 177.652 177.652 177.195 0.457 RESID 130 (N): CA 55.400 55.400 55.716 -0.316 RESID 130 (N): CB 37.370 37.370 38.915 -1.545 RESID 130 (N): H 7.000 7.000 7.782 -0.782 RESID 131 (A): N 124.180 124.180 123.262 0.918 RESID 131 (A): HA 4.288 4.288 4.167 0.121 RESID 131 (A): C 180.149 180.149 179.275 0.874 RESID 131 (A): CA 55.300 55.300 54.674 0.626 RESID 131 (A): CB 19.400 19.400 18.859 0.541 RESID 131 (A): H 8.340 8.340 7.722 0.618 RESID 132 (L): N 117.570 117.570 115.202 2.368 RESID 132 (L): HA 3.929 3.929 4.195 -0.266 RESID 132 (L): C 180.273 180.273 177.573 2.700 RESID 132 (L): CA 57.940 57.940 56.763 1.177 RESID 132 (L): CB 40.600 40.600 41.715 -1.115 RESID 132 (L): H 8.080 8.080 8.112 -0.032 RESID 133 (L): N 117.250 117.250 119.443 -2.193 RESID 133 (L): HA 4.347 4.347 4.282 0.065 RESID 133 (L): C 177.652 177.652 177.106 0.546 RESID 133 (L): CA 56.130 56.130 56.817 -0.687 RESID 133 (L): CB 40.630 40.630 43.310 -2.680 RESID 133 (L): H 7.250 7.250 7.164 0.086 RESID 134 (L): N 117.420 117.420 118.340 -0.920 RESID 134 (L): HA 4.509 4.509 4.608 -0.099 RESID 134 (L): C 177.787 177.787 175.428 2.359 RESID 134 (L): CA 54.430 54.430 54.196 0.234 RESID 134 (L): CB 44.540 44.540 40.833 3.707 RESID 134 (L): H 8.000 8.000 8.309 -0.309 RESID 135 (N): N 120.280 120.280 121.866 -1.586 RESID 135 (N): HA 4.344 4.344 4.979 -0.635 RESID 135 (N): C 174.454 174.454 174.789 -0.335 RESID 135 (N): CA 56.680 56.680 52.945 3.735 RESID 135 (N): CB 39.440 39.440 39.850 -0.410 RESID 135 (N): H 7.520 7.520 8.598 -1.078 RESID 136 (E): N 118.740 118.740 122.043 -3.303 RESID 136 (E): HA 4.015 4.015 4.341 -0.326 RESID 136 (E): C 175.964 175.964 175.651 0.313 RESID 136 (E): CA 59.150 59.150 57.475 1.675 RESID 136 (E): CB 29.163 29.163 28.523 0.640 RESID 136 (E): H 8.660 8.660 8.549 0.111 RESID 137 (T): N 108.510 108.510 119.981 -11.471 RESID 137 (T): HA 4.508 4.508 4.512 -0.004 RESID 137 (T): C 173.064 173.064 173.651 -0.587 RESID 137 (T): CA 61.590 61.590 62.996 -1.406 RESID 137 (T): CB 71.590 71.590 70.891 0.699 RESID 137 (T): H 7.530 7.530 8.408 -0.878 RESID 138 (E): N 119.500 119.500 122.202 -2.702 RESID 138 (E): HA 4.876 4.876 4.716 0.160 RESID 138 (E): C 175.568 175.568 174.399 1.169 RESID 138 (E): CA 55.800 55.800 56.573 -0.773 RESID 138 (E): CB 31.960 31.960 32.049 -0.089 RESID 138 (E): H 8.400 8.400 8.380 0.020 RESID 139 (L): N 124.350 124.350 126.443 -2.093 RESID 139 (L): HA 4.475 4.475 4.610 -0.135 RESID 139 (L): C 176.818 176.818 176.141 0.677 RESID 139 (L): CA 54.020 54.020 54.384 -0.364 RESID 139 (L): CB 44.650 44.650 44.305 0.345 RESID 139 (L): H 8.640 8.640 9.020 -0.379 RESID 140 (H): N 131.790 131.790 124.439 7.351 RESID 140 (H): HA 4.569 4.569 4.098 0.471 RESID 140 (H): C 176.532 176.532 175.009 1.523 RESID 140 (H): CA 56.379 56.379 56.949 -0.570 RESID 140 (H): CB 28.840 28.840 29.231 -0.391 RESID 140 (H): H 9.990 9.990 9.151 0.839 RESID 141 (G): N 102.360 102.360 102.090 0.270 RESID 141 (G): C 173.520 173.520 174.432 -0.912 RESID 141 (G): CA 45.460 45.460 44.985 0.475 RESID 141 (G): H 8.810 8.810 8.171 0.639 RESID 142 (R): N 118.870 118.870 120.712 -1.842 RESID 142 (R): HA 4.592 4.592 4.683 -0.090 RESID 142 (R): C 174.454 174.454 174.783 -0.329 RESID 142 (R): CA 54.160 54.160 54.554 -0.394 RESID 142 (R): CB 33.620 33.620 32.743 0.877 RESID 142 (R): H 7.450 7.450 8.046 -0.596 RESID 143 (Q): N 119.460 119.460 121.376 -1.916 RESID 143 (Q): HA 4.341 4.341 4.517 -0.176 RESID 143 (Q): C 175.864 175.864 174.562 1.302 RESID 143 (Q): CA 55.288 55.288 55.092 0.196 RESID 143 (Q): CB 29.500 29.500 28.858 0.642 RESID 143 (Q): H 8.480 8.480 8.475 0.005 RESID 144 (L): N 126.570 126.570 121.956 4.614 RESID 144 (L): HA 4.499 4.499 5.147 -0.648 RESID 144 (L): C 177.321 177.321 176.534 0.787 RESID 144 (L): CA 54.785 54.785 52.631 2.154 RESID 144 (L): CB 44.220 44.220 43.652 0.568 RESID 144 (L): H 9.120 9.120 8.414 0.706 RESID 145 (K): N 121.040 121.040 121.060 -0.020 RESID 145 (K): HA 5.189 5.189 4.882 0.307 RESID 145 (K): C 177.374 177.374 174.846 2.528 RESID 145 (K): CA 53.810 53.810 54.911 -1.101 RESID 145 (K): CB 33.710 33.710 34.911 -1.201 RESID 145 (K): H 7.770 7.770 8.845 -1.075 RESID 146 (V): N 125.710 125.710 128.241 -2.531 RESID 146 (V): HA 4.966 4.966 5.375 -0.409 RESID 146 (V): C 174.315 174.315 175.406 -1.091 RESID 146 (V): CA 61.830 61.830 60.708 1.122 RESID 146 (V): CB 34.760 34.760 34.138 0.622 RESID 146 (V): H 9.150 9.150 9.011 0.139 RESID 147 (S): N 120.350 120.350 121.833 -1.483 RESID 147 (S): HA 4.785 4.785 4.790 -0.005 RESID 147 (S): C 172.875 172.875 173.490 -0.615 RESID 147 (S): CA 56.820 56.820 56.717 0.103 RESID 147 (S): CB 66.290 66.290 66.914 -0.624 RESID 147 (S): H 9.010 9.010 8.890 0.120 RESID 148 (A): N 124.950 124.950 127.573 -2.623 RESID 148 (A): HA 4.380 4.380 4.168 0.212 RESID 148 (A): C 177.449 177.449 177.811 -0.362 RESID 148 (A): CA 53.030 53.030 52.693 0.337 RESID 148 (A): CB 18.838 18.838 19.312 -0.474 RESID 148 (A): H 9.000 9.000 8.739 0.261 RESID 149 (K): N 123.420 123.420 126.441 -3.021 RESID 149 (K): HA 4.066 4.066 4.248 -0.182 RESID 149 (K): C 175.910 175.910 175.758 0.152 RESID 149 (K): CA 58.420 58.420 54.998 3.422 RESID 149 (K): CB 33.723 33.723 32.334 1.389 RESID 149 (K): H 8.200 8.200 8.535 -0.335 RESID 150 (R): N 120.500 120.500 124.038 -3.538 RESID 150 (R): HA 4.313 4.313 4.570 -0.257 RESID 150 (R): C 175.579 175.579 176.070 -0.491 RESID 150 (R): CA 55.640 55.640 54.248 1.392 RESID 150 (R): CB 30.980 30.980 27.862 3.118 RESID 150 (R): H 8.360 8.360 7.621 0.739 RESID 151 (T): N 116.330 116.330 118.864 -2.534 RESID 151 (T): HA 4.239 4.239 4.126 0.113 RESID 151 (T): C 173.848 173.848 173.470 0.378 RESID 151 (T): CA 61.780 61.780 63.455 -1.675 RESID 151 (T): CB 69.350 69.350 69.517 -0.167 RESID 151 (T): H 8.100 8.100 8.067 0.033 RESID 152 (N): N 121.180 121.180 123.282 -2.102 RESID 152 (N): HA 4.640 4.640 4.797 -0.157 RESID 152 (N): C 174.129 174.129 174.246 -0.117 RESID 152 (N): CA 53.150 53.150 52.396 0.754 RESID 152 (N): CB 38.890 38.890 40.767 -1.877 RESID 152 (N): H 8.360 8.360 8.039 0.321 RESID 153 (I): N 122.730 122.730 119.484 3.246 RESID 153 (I): HA 4.390 4.390 4.479 -0.089 RESID 153 (I): C 174.354 174.354 174.084 0.270 RESID 153 (I): CA 58.720 58.720 59.792 -1.072 RESID 153 (I): CB 38.890 38.890 37.574 1.316 RESID 153 (I): H 8.030 8.030 8.177 -0.147 N HA C CA CB H RESID 42 (L): -2.190 -0.134 1.590 0.551 0.803 -0.090 RESID 43 (R): -3.429 -0.212 0.938 3.502 -0.252 0.304 RESID 45 (M): 2.881 -0.308 ----- -0.631 -2.792 0.779 RESID 46 (Q): 2.100 0.203 ----- -2.657 1.165 -0.033 RESID 47 (A): 0.869 0.058 -0.828 -0.879 0.933 0.486 RESID 48 (K): 1.473 -0.209 ----- 0.308 -0.317 0.493 RESID 49 (V): 0.437 0.426 ----- -2.843 0.556 0.387 RESID 50 (E): 1.284 0.225 -0.974 -2.290 1.791 0.477 RESID 51 (K): 4.285 -0.192 -1.073 -0.877 -3.869 0.249 RESID 52 (E): 2.293 0.028 -2.225 0.391 1.671 0.216 RESID 53 (M): 3.796 -0.128 -1.605 -3.314 1.134 0.507 RESID 54 (G): 3.730 ----- 0.130 0.558 ----- 0.550 RESID 55 (A): 0.186 -0.451 0.658 1.252 -0.404 0.218 RESID 56 (V): 3.593 0.275 1.981 -1.940 1.119 0.746 RESID 57 (Q): 7.301 0.042 -0.363 -1.224 1.655 0.427 RESID 58 (D): 2.044 -0.663 -1.405 -1.279 -1.770 0.457 RESID 59 (S): 0.242 0.116 -0.520 -2.952 0.030 -0.207 RESID 60 (S): 2.554 -0.029 0.633 1.080 1.770 0.185 RESID 61 (S): 1.286 0.142 -1.777 -1.709 0.449 0.879 RESID 62 (T): -1.496 0.242 -1.342 -3.737 1.040 0.307 RESID 63 (S): 0.457 0.330 -0.762 -3.425 0.514 0.719 RESID 64 (A): 3.252 0.177 -0.028 -2.034 0.827 0.647 RESID 65 (T): 0.211 0.149 0.238 -2.290 1.425 0.590 RESID 66 (Q): 1.631 -0.295 0.238 0.142 -1.639 0.982 RESID 67 (A): 0.815 -0.262 -0.099 -0.322 -0.508 -0.133 RESID 68 (E): 0.194 0.112 ----- -1.389 0.633 -0.092 RESID 69 (K): 1.018 0.008 -0.684 -0.429 0.607 -0.044 RESID 70 (E): 0.976 0.062 -0.725 -0.705 0.086 0.487 RESID 71 (E): 2.649 -0.066 0.053 0.551 0.061 0.348 RESID 72 (V): 0.179 -0.356 1.409 -1.144 0.647 -0.159 RESID 73 (D): 5.634 -0.399 0.753 0.979 -1.165 -0.071 RESID 74 (S): 3.292 -0.393 -1.484 1.848 0.139 0.577 RESID 75 (R): -2.973 0.139 -0.221 1.117 0.760 -0.146 RESID 76 (S): -1.391 0.571 -0.225 0.890 -0.288 -0.030 RESID 77 (I): -1.064 0.103 0.289 -0.547 -0.426 0.396 RESID 78 (Y): -3.809 0.430 -0.111 -0.734 1.422 0.011 RESID 79 (V): -2.001 0.479 -0.851 -1.206 1.893 0.153 RESID 80 (G): 0.184 ----- 0.158 1.062 ----- 0.703 RESID 81 (N): 0.932 -0.054 -0.703 -0.873 -0.185 -0.802 RESID 82 (V): 1.627 -0.553 1.683 0.603 -0.814 0.149 RESID 83 (D): 9.437 1.174 ----- 1.871 2.037 0.433 RESID 84 (Y): 3.528 0.196 1.885 0.239 -0.632 -0.020 RESID 85 (A): 0.572 -0.121 1.345 1.043 -0.105 0.839 RESID 86 (C): -1.934 0.107 -0.188 1.946 -0.761 0.173 RESID 87 (T): -2.950 0.129 0.119 -0.181 -0.408 -1.167 RESID 88 (P): ----- -0.197 ----- 0.569 -0.588 ----- RESID 89 (E): -1.718 -0.014 -0.122 0.523 -0.272 -0.166 RESID 90 (E): 2.355 -0.001 0.621 0.451 1.865 0.300 RESID 91 (V): -1.320 0.182 -0.072 0.704 -0.630 0.451 RESID 92 (Q): 1.012 -0.381 -0.435 1.889 -0.610 0.542 RESID 93 (Q): -0.796 -0.009 0.479 0.746 -0.277 0.228 RESID 94 (H): -1.465 -0.201 -1.344 0.275 2.220 0.340 RESID 95 (F): ----- -0.164 ----- 0.767 3.117 ----- RESID 96 (Q): 0.701 -0.242 -1.137 0.587 -0.413 0.106 RESID 97 (S): -1.564 0.079 0.824 -1.044 -0.652 0.502 RESID 98 (C): 1.263 -0.283 -0.855 1.074 -0.192 0.638 RESID 99 (G): -2.003 ----- -1.937 -0.092 ----- -0.772 RESID 100 (T): 0.629 0.393 1.170 1.176 -0.801 2.049 RESID 101 (V): 6.756 -0.500 0.323 3.228 -1.505 1.106 RESID 102 (N): -1.425 -0.127 -0.071 -0.609 0.094 0.090 RESID 103 (R): -3.009 -0.234 -0.033 0.940 -0.718 -0.309 RESID 104 (V): 3.302 -0.387 0.262 0.402 -1.657 0.247 RESID 105 (T): -0.818 -0.161 0.854 0.034 -0.082 1.378 RESID 106 (I): 1.938 -0.929 1.401 2.023 -3.431 0.633 RESID 107 (L): 0.720 -0.622 1.634 0.646 -5.370 -1.195 RESID 108 (T): 1.003 0.488 1.585 -2.173 3.206 0.399 RESID 109 (D): -5.277 0.041 2.109 -2.262 -0.346 -0.063 RESID 110 (K): ----- -0.524 ----- 2.694 0.001 ----- RESID 111 (F): -0.821 0.110 -0.122 -1.729 -1.581 -0.721 RESID 112 (G): 0.883 ----- -0.011 0.535 ----- 0.030 RESID 113 (Q): 1.093 -0.127 0.111 -0.925 -0.711 -0.265 RESID 114 (P): ----- 0.084 ----- -0.233 1.398 ----- RESID 115 (K): -6.552 0.443 -0.946 -0.848 1.526 0.313 RESID 116 (G): 2.722 ----- -1.654 0.895 ----- 0.865 RESID 117 (F): -6.322 1.157 -1.487 -3.538 6.324 0.027 RESID 118 (A): -5.536 -0.505 0.007 -0.590 -0.026 0.815 RESID 119 (Y): 1.759 0.320 2.756 -1.730 -0.538 0.752 RESID 120 (V): 3.542 -0.882 -2.426 2.006 -1.552 0.128 RESID 121 (E): 5.704 -0.502 0.922 0.290 -1.016 -0.306 RESID 122 (F): 8.016 0.406 0.978 0.335 -0.691 0.780 RESID 123 (V): -1.816 -0.173 0.369 1.206 1.656 1.313 RESID 124 (E): -1.462 0.215 -0.862 -0.760 0.020 1.022 RESID 125 (I): -2.656 0.083 0.895 -0.407 0.550 0.048 RESID 126 (D): -1.083 -0.027 -1.247 -1.867 -0.354 -0.153 RESID 127 (A): -2.003 -0.208 -0.265 -0.304 1.660 -0.159 RESID 128 (V): -2.233 -0.521 -0.456 1.433 -0.232 -0.294 RESID 129 (Q): -4.826 -0.048 0.444 -0.507 -0.426 -1.276 RESID 130 (N): -0.925 -0.124 0.457 -0.316 -1.545 -0.782 RESID 131 (A): 0.918 0.121 0.874 0.626 0.541 0.618 RESID 132 (L): 2.368 -0.266 2.700 1.177 -1.115 -0.032 RESID 133 (L): -2.193 0.065 0.546 -0.687 -2.680 0.086 RESID 134 (L): -0.920 -0.099 2.359 0.234 3.707 -0.309 RESID 135 (N): -1.586 -0.635 -0.335 3.735 -0.410 -1.078 RESID 136 (E): -3.303 -0.326 0.313 1.675 0.640 0.111 RESID 137 (T): -11.471 -0.004 -0.587 -1.406 0.699 -0.878 RESID 138 (E): -2.702 0.160 1.169 -0.773 -0.089 0.020 RESID 139 (L): -2.093 -0.135 0.677 -0.364 0.345 -0.379 RESID 140 (H): 7.351 0.471 1.523 -0.570 -0.391 0.839 RESID 141 (G): 0.270 ----- -0.912 0.475 ----- 0.639 RESID 142 (R): -1.842 -0.090 -0.329 -0.394 0.877 -0.596 RESID 143 (Q): -1.916 -0.176 1.302 0.196 0.642 0.005 RESID 144 (L): 4.614 -0.648 0.787 2.154 0.568 0.706 RESID 145 (K): -0.020 0.307 2.528 -1.101 -1.201 -1.075 RESID 146 (V): -2.531 -0.409 -1.091 1.122 0.622 0.139 RESID 147 (S): -1.483 -0.005 -0.615 0.103 -0.624 0.120 RESID 148 (A): -2.623 0.212 -0.362 0.337 -0.474 0.261 RESID 149 (K): -3.021 -0.182 0.152 3.422 1.389 -0.335 RESID 150 (R): -3.538 -0.257 -0.491 1.392 3.118 0.739 RESID 151 (T): -2.534 0.113 0.378 -1.675 -0.167 0.033 RESID 152 (N): -2.102 -0.157 -0.117 0.754 -1.877 0.321 RESID 153 (I): 3.246 -0.089 0.270 -1.072 1.316 -0.147 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 108 Average Difference: -0.127 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 117 Average Difference: 0.042 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 102 Average Difference: -0.110 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 112 Average Difference: 0.055 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 106 Average Difference: -0.102 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 108 Average Difference: -0.186 +/- 0.562 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 122.518 0.907 RESID 41 (A): HA 4.053 4.053 4.425 -0.372 RESID 41 (A): C 177.959 177.959 177.087 0.872 RESID 41 (A): CA 52.695 52.695 52.247 0.448 RESID 41 (A): CB 18.996 18.996 19.811 -0.815 RESID 41 (A): H 7.929 7.929 7.777 0.152 RESID 42 (L): N 120.311 120.311 121.593 -1.282 RESID 42 (L): HA 4.319 4.319 4.390 -0.071 RESID 42 (L): C 177.579 177.579 176.223 1.356 RESID 42 (L): CA 55.743 55.743 54.958 0.785 RESID 42 (L): CB 41.950 41.950 40.455 1.495 RESID 42 (L): H 8.136 8.136 7.968 0.168 RESID 43 (R): N 121.516 121.516 124.137 -2.621 RESID 43 (R): HA 4.343 4.343 4.506 -0.163 RESID 43 (R): C 177.096 177.096 175.540 1.556 RESID 43 (R): CA 59.676 59.676 55.561 4.115 RESID 43 (R): CB 32.908 32.908 33.081 -0.173 RESID 43 (R): H 8.050 8.050 7.866 0.184 RESID 45 (M): N 119.460 119.460 114.970 4.490 RESID 45 (M): HA 4.338 4.338 4.574 -0.236 RESID 45 (M): CA 56.060 56.060 56.746 -0.686 RESID 45 (M): CB 29.770 29.770 31.800 -2.030 RESID 45 (M): H 8.480 8.480 7.937 0.543 RESID 46 (Q): N 122.270 122.270 120.368 1.902 RESID 46 (Q): HA 4.330 4.330 4.137 0.193 RESID 46 (Q): CA 55.898 55.898 58.303 -2.405 RESID 46 (Q): CB 28.840 28.840 28.285 0.555 RESID 46 (Q): H 8.430 8.430 8.095 0.335 RESID 47 (A): N 122.720 122.720 121.884 0.836 RESID 47 (A): HA 4.226 4.226 4.233 -0.007 RESID 47 (A): C 177.804 177.804 178.400 -0.596 RESID 47 (A): CA 53.096 53.096 53.643 -0.547 RESID 47 (A): CB 19.380 19.380 18.434 0.946 RESID 47 (A): H 8.280 8.280 7.778 0.502 RESID 48 (K): N 119.580 119.580 119.456 0.124 RESID 48 (K): HA 4.012 4.012 4.197 -0.185 RESID 48 (K): CA 57.290 57.290 57.470 -0.180 RESID 48 (K): CB 32.085 32.085 32.428 -0.343 RESID 48 (K): H 8.080 8.080 7.471 0.609 RESID 49 (V): N 121.030 121.030 121.095 -0.065 RESID 49 (V): HA 4.070 4.070 3.658 0.412 RESID 49 (V): CA 62.291 62.291 65.212 -2.921 RESID 49 (V): CB 32.550 32.550 31.888 0.662 RESID 49 (V): H 8.090 8.090 7.538 0.552 RESID 50 (E): N 118.970 118.970 118.794 0.176 RESID 50 (E): HA 4.305 4.305 4.064 0.241 RESID 50 (E): C 176.820 176.820 177.787 -0.967 RESID 50 (E): CA 56.334 56.334 59.123 -2.789 RESID 50 (E): CB 31.026 31.026 29.476 1.550 RESID 50 (E): H 8.250 8.250 7.666 0.584 RESID 51 (K): N 121.840 121.840 118.471 3.369 RESID 51 (K): HA 4.192 4.192 4.392 -0.200 RESID 51 (K): C 177.652 177.652 178.487 -0.835 RESID 51 (K): CA 57.012 57.012 57.810 -0.798 RESID 51 (K): CB 29.520 29.520 34.109 -4.589 RESID 51 (K): H 8.010 8.010 7.876 0.134 RESID 52 (E): N 121.184 121.184 119.559 1.625 RESID 52 (E): HA 4.296 4.296 4.160 0.136 RESID 52 (E): C 176.384 176.384 178.913 -2.529 RESID 52 (E): CA 57.415 57.415 58.016 -0.601 RESID 52 (E): CB 30.386 30.386 28.820 1.567 RESID 52 (E): H 8.285 8.285 8.539 -0.254 RESID 53 (M): N 121.967 121.967 117.502 4.465 RESID 53 (M): HA 4.273 4.273 4.445 -0.172 RESID 53 (M): C 176.401 176.401 177.884 -1.483 RESID 53 (M): CA 55.186 55.186 58.017 -2.831 RESID 53 (M): CB 33.173 33.173 32.163 1.010 RESID 53 (M): H 8.255 8.255 7.682 0.573 RESID 54 (G): N 110.280 110.280 106.317 3.963 RESID 54 (G): C 174.176 174.176 173.955 0.221 RESID 54 (G): CA 45.520 45.520 45.071 0.449 RESID 54 (G): H 8.500 8.500 8.060 0.440 RESID 55 (A): N 123.420 123.420 123.610 -0.190 RESID 55 (A): HA 4.363 4.363 4.779 -0.416 RESID 55 (A): C 177.558 177.558 177.287 0.271 RESID 55 (A): CA 52.550 52.550 51.515 1.035 RESID 55 (A): CB 19.250 19.250 19.499 -0.249 RESID 55 (A): H 7.940 7.940 7.744 0.196 RESID 56 (V): N 119.580 119.580 116.873 2.707 RESID 56 (V): HA 4.126 4.126 3.770 0.356 RESID 56 (V): C 178.069 178.069 176.803 1.266 RESID 56 (V): CA 62.470 62.470 64.441 -1.971 RESID 56 (V): CB 32.890 32.890 31.534 1.357 RESID 56 (V): H 8.080 8.080 7.352 0.728 RESID 57 (Q): N 124.180 124.180 114.467 9.713 RESID 57 (Q): HA 4.285 4.285 4.137 0.148 RESID 57 (Q): C 175.606 175.606 175.839 -0.233 RESID 57 (Q): CA 56.080 56.080 58.331 -2.251 RESID 57 (Q): CB 29.890 29.890 27.840 2.050 RESID 57 (Q): H 8.450 8.450 8.066 0.384 RESID 58 (D): N 122.320 122.320 118.070 4.250 RESID 58 (D): HA 4.140 4.140 4.733 -0.593 RESID 58 (D): C 176.480 176.480 177.573 -1.093 RESID 58 (D): CA 54.240 54.240 55.128 -0.888 RESID 58 (D): CB 41.380 41.380 42.468 -1.088 RESID 58 (D): H 8.420 8.420 7.839 0.581 RESID 59 (S): N 117.270 117.270 117.668 -0.398 RESID 59 (S): HA 4.480 4.480 4.315 0.165 RESID 59 (S): C 174.918 174.918 175.606 -0.688 RESID 59 (S): CA 58.690 58.690 61.347 -2.658 RESID 59 (S): CB 63.700 63.700 63.593 0.107 RESID 59 (S): H 8.430 8.430 8.673 -0.243 RESID 60 (S): N 117.890 117.890 114.697 3.193 RESID 60 (S): HA 4.460 4.460 4.843 -0.383 RESID 60 (S): C 174.868 174.868 174.434 0.434 RESID 60 (S): CA 59.070 59.070 57.559 1.512 RESID 60 (S): CB 63.800 63.800 61.838 1.962 RESID 60 (S): H 8.450 8.450 8.340 0.110 RESID 61 (S): N 117.500 117.500 115.759 1.741 RESID 61 (S): HA 4.627 4.627 4.594 0.033 RESID 61 (S): C 174.819 174.819 176.035 -1.216 RESID 61 (S): CA 58.760 58.760 60.003 -1.243 RESID 61 (S): CB 63.670 63.670 63.380 0.289 RESID 61 (S): H 8.280 8.280 7.672 0.608 RESID 62 (T): N 115.660 115.660 119.075 -3.415 RESID 62 (T): HA 4.382 4.382 4.175 0.207 RESID 62 (T): C 174.830 174.830 176.646 -1.816 RESID 62 (T): CA 62.000 62.000 65.786 -3.786 RESID 62 (T): CB 69.680 69.680 68.442 1.238 RESID 62 (T): H 8.160 8.160 7.774 0.386 RESID 63 (S): N 118.100 118.100 118.858 -0.758 RESID 63 (S): HA 4.453 4.453 4.164 0.289 RESID 63 (S): C 174.634 174.634 175.371 -0.737 RESID 63 (S): CA 58.590 58.590 62.124 -3.534 RESID 63 (S): CB 63.580 63.580 62.602 0.978 RESID 63 (S): H 8.290 8.290 8.254 0.036 RESID 64 (A): N 126.120 126.120 122.880 3.240 RESID 64 (A): HA 4.407 4.407 4.407 -0.000 RESID 64 (A): C 178.376 178.376 178.548 -0.172 RESID 64 (A): CA 53.110 53.110 54.569 -1.460 RESID 64 (A): CB 19.350 19.350 18.661 0.689 RESID 64 (A): H 8.300 8.300 7.519 0.781 RESID 65 (T): N 112.880 112.880 110.890 1.990 RESID 65 (T): HA 4.288 4.288 4.181 0.107 RESID 65 (T): C 175.222 175.222 174.511 0.711 RESID 65 (T): CA 62.200 62.200 63.867 -1.667 RESID 65 (T): CB 70.040 70.040 68.777 1.263 RESID 65 (T): H 8.200 8.200 7.732 0.468 RESID 66 (Q): N 122.291 122.291 119.324 2.967 RESID 66 (Q): HA 4.100 4.100 4.488 -0.388 RESID 66 (Q): C 176.660 176.660 175.883 0.777 RESID 66 (Q): CA 57.275 57.275 57.073 0.202 RESID 66 (Q): CB 28.326 28.326 30.455 -2.129 RESID 66 (Q): H 8.418 8.418 7.463 0.955 RESID 67 (A): N 122.730 122.730 121.754 0.976 RESID 67 (A): HA 4.052 4.052 4.529 -0.477 RESID 67 (A): C 179.462 179.462 179.632 -0.170 RESID 67 (A): CA 54.071 54.071 53.847 0.224 RESID 67 (A): CB 18.405 18.405 19.022 -0.617 RESID 67 (A): H 8.284 8.284 8.388 -0.104 RESID 68 (E): N 119.592 119.592 118.591 1.001 RESID 68 (E): HA 4.079 4.079 4.113 -0.034 RESID 68 (E): CA 57.847 57.847 58.289 -0.442 RESID 68 (E): CB 29.997 29.997 29.082 0.915 RESID 68 (E): H 8.078 8.078 8.069 0.009 RESID 69 (K): N 121.015 121.015 120.238 0.777 RESID 69 (K): HA 4.004 4.004 4.046 -0.042 RESID 69 (K): C 177.871 177.871 178.232 -0.361 RESID 69 (K): CA 58.544 58.544 58.599 -0.055 RESID 69 (K): CB 32.503 32.503 31.954 0.549 RESID 69 (K): H 8.090 8.090 8.006 0.084 RESID 70 (E): N 118.996 118.996 115.862 3.134 RESID 70 (E): HA 4.029 4.029 4.117 -0.088 RESID 70 (E): C 178.364 178.364 177.149 1.215 RESID 70 (E): CA 58.669 58.669 58.711 -0.042 RESID 70 (E): CB 29.550 29.550 29.627 -0.077 RESID 70 (E): H 8.251 8.251 7.670 0.581 RESID 71 (E): N 121.851 121.851 117.557 4.294 RESID 71 (E): HA 4.020 4.020 4.327 -0.307 RESID 71 (E): C 178.705 178.705 178.995 -0.290 RESID 71 (E): CA 59.365 59.365 58.128 1.237 RESID 71 (E): CB 29.411 29.411 30.357 -0.946 RESID 71 (E): H 8.005 8.005 7.604 0.401 RESID 72 (V): N 120.572 120.572 121.540 -0.968 RESID 72 (V): HA 3.659 3.659 4.000 -0.341 RESID 72 (V): C 179.869 179.869 177.715 2.154 RESID 72 (V): CA 65.318 65.318 66.745 -1.427 RESID 72 (V): CB 32.241 32.241 31.747 0.494 RESID 72 (V): H 7.844 7.844 7.879 -0.035 RESID 73 (D): N 123.749 123.749 117.294 6.455 RESID 73 (D): HA 4.107 4.107 4.505 -0.398 RESID 73 (D): C 178.853 178.853 177.915 0.938 RESID 73 (D): CA 57.833 57.833 56.612 1.221 RESID 73 (D): CB 39.721 39.721 40.205 -0.483 RESID 73 (D): H 8.602 8.602 8.726 -0.124 RESID 74 (S): N 115.484 115.484 114.312 1.172 RESID 74 (S): HA 4.308 4.308 4.651 -0.343 RESID 74 (S): C 173.357 173.357 174.516 -1.159 RESID 74 (S): CA 61.037 61.037 57.535 3.502 RESID 74 (S): CB 63.406 63.406 63.376 0.030 RESID 74 (S): H 8.098 8.098 7.574 0.524 RESID 75 (R): N 118.929 118.929 121.293 -2.364 RESID 75 (R): HA 4.698 4.698 4.573 0.125 RESID 75 (R): C 174.593 174.593 174.882 -0.289 RESID 75 (R): CA 55.882 55.882 54.883 0.999 RESID 75 (R): CB 30.665 30.665 30.441 0.224 RESID 75 (R): H 7.295 7.295 7.636 -0.341 RESID 76 (S): N 112.430 112.430 114.234 -1.804 RESID 76 (S): HA 6.060 6.060 5.465 0.595 RESID 76 (S): C 172.876 172.876 173.228 -0.352 RESID 76 (S): CA 57.140 57.140 56.136 1.004 RESID 76 (S): CB 66.790 66.790 66.945 -0.155 RESID 76 (S): H 7.480 7.480 7.508 -0.028 RESID 77 (I): N 113.480 113.480 114.661 -1.181 RESID 77 (I): HA 5.040 5.040 4.907 0.133 RESID 77 (I): C 173.901 173.901 173.577 0.324 RESID 77 (I): CA 59.300 59.300 60.078 -0.778 RESID 77 (I): CB 41.100 41.100 41.430 -0.330 RESID 77 (I): H 8.910 8.910 8.621 0.289 RESID 78 (Y): N 123.410 123.410 126.451 -3.041 RESID 78 (Y): HA 5.288 5.288 4.786 0.502 RESID 78 (Y): C 173.904 173.904 173.901 0.003 RESID 78 (Y): CA 56.100 56.100 56.864 -0.764 RESID 78 (Y): CB 41.270 41.270 40.421 0.849 RESID 78 (Y): H 9.200 9.200 9.256 -0.056 RESID 79 (V): N 127.570 127.570 129.165 -1.595 RESID 79 (V): HA 4.903 4.903 4.497 0.406 RESID 79 (V): C 174.037 174.037 174.578 -0.541 RESID 79 (V): CA 60.220 60.220 61.318 -1.098 RESID 79 (V): CB 33.800 33.800 31.902 1.898 RESID 79 (V): H 9.020 9.020 8.365 0.655 RESID 80 (G): N 112.870 112.870 112.707 0.163 RESID 80 (G): C 173.042 173.042 172.970 0.072 RESID 80 (G): CA 43.730 43.730 42.296 1.434 RESID 80 (G): H 9.660 9.660 8.887 0.773 RESID 81 (N): N 116.490 116.490 115.408 1.082 RESID 81 (N): HA 4.187 4.187 4.548 -0.361 RESID 81 (N): C 173.561 173.561 174.500 -0.939 RESID 81 (N): CA 53.290 53.290 54.199 -0.909 RESID 81 (N): CB 37.640 37.640 37.837 -0.197 RESID 81 (N): H 7.910 7.910 8.972 -1.062 RESID 82 (V): N 116.730 116.730 115.484 1.246 RESID 82 (V): HA 3.415 3.415 4.085 -0.670 RESID 82 (V): C 176.957 176.957 175.487 1.470 RESID 82 (V): CA 61.610 61.610 61.596 0.014 RESID 82 (V): CB 31.660 31.660 32.586 -0.926 RESID 82 (V): H 7.340 7.340 8.133 -0.793 RESID 83 (D): N 130.560 130.560 121.663 8.897 RESID 83 (D): HA 5.600 5.600 4.486 1.114 RESID 83 (D): CA 55.780 55.780 54.045 1.735 RESID 83 (D): CB 44.330 44.330 42.374 1.956 RESID 83 (D): H 8.870 8.870 8.573 0.297 RESID 84 (Y): N 125.410 125.410 121.657 3.753 RESID 84 (Y): HA 4.389 4.389 4.284 0.105 RESID 84 (Y): C 176.793 176.793 174.815 1.978 RESID 84 (Y): CA 58.920 58.920 58.819 0.101 RESID 84 (Y): CB 37.110 37.110 37.716 -0.606 RESID 84 (Y): H 8.160 8.160 8.171 -0.011 RESID 85 (A): N 120.500 120.500 119.873 0.627 RESID 85 (A): HA 4.258 4.258 4.460 -0.202 RESID 85 (A): C 178.380 178.380 177.091 1.289 RESID 85 (A): CA 52.010 52.010 51.020 0.990 RESID 85 (A): CB 19.060 19.060 19.055 0.005 RESID 85 (A): H 8.770 8.770 8.209 0.561 RESID 86 (C): N 117.350 117.350 119.117 -1.767 RESID 86 (C): HA 4.340 4.340 4.462 -0.122 RESID 86 (C): C 174.871 174.871 175.075 -0.204 RESID 86 (C): CA 60.640 60.640 58.661 1.979 RESID 86 (C): CB 27.700 27.700 28.332 -0.632 RESID 86 (C): H 7.610 7.610 7.391 0.219 RESID 87 (T): N 114.580 114.580 117.750 -3.170 RESID 87 (T): HA 4.811 4.811 4.693 0.118 RESID 87 (T): C 174.044 174.044 173.850 0.194 RESID 87 (T): CA 58.900 58.900 59.089 -0.189 RESID 87 (T): CB 68.920 68.920 69.179 -0.259 RESID 87 (T): H 8.170 8.170 9.392 -1.222 RESID 88 (P): HA 3.990 3.990 4.150 -0.160 RESID 88 (P): CA 65.876 65.876 65.382 0.493 RESID 88 (P): CB 31.403 31.403 31.926 -0.523 RESID 89 (E): N 116.830 116.830 118.241 -1.411 RESID 89 (E): HA 4.014 4.014 4.004 0.010 RESID 89 (E): C 178.625 178.625 178.703 -0.078 RESID 89 (E): CA 60.750 60.750 60.191 0.559 RESID 89 (E): CB 28.880 28.880 29.055 -0.175 RESID 89 (E): H 8.730 8.730 8.964 -0.234 RESID 90 (E): N 121.420 121.420 119.306 2.114 RESID 90 (E): HA 4.007 4.007 4.240 -0.233 RESID 90 (E): C 179.643 179.643 178.952 0.691 RESID 90 (E): CA 59.460 59.460 58.719 0.741 RESID 90 (E): CB 31.050 31.050 29.251 1.799 RESID 90 (E): H 7.910 7.910 7.697 0.213 RESID 91 (V): N 119.490 119.490 120.789 -1.299 RESID 91 (V): HA 3.583 3.583 3.248 0.335 RESID 91 (V): C 177.513 177.513 177.425 0.088 RESID 91 (V): CA 66.740 66.740 66.020 0.720 RESID 91 (V): CB 31.280 31.280 31.825 -0.545 RESID 91 (V): H 7.580 7.580 7.136 0.444 RESID 92 (Q): N 119.870 119.870 118.787 1.083 RESID 92 (Q): HA 3.696 3.696 3.980 -0.284 RESID 92 (Q): C 177.791 177.791 178.228 -0.437 RESID 92 (Q): CA 60.560 60.560 58.699 1.861 RESID 92 (Q): CB 27.620 27.620 28.218 -0.598 RESID 92 (Q): H 8.750 8.750 8.200 0.550 RESID 93 (Q): N 116.050 116.050 117.154 -1.104 RESID 93 (Q): HA 4.005 4.005 4.270 -0.265 RESID 93 (Q): C 177.995 177.995 177.315 0.680 RESID 93 (Q): CA 58.650 58.650 57.582 1.068 RESID 93 (Q): CB 28.290 28.290 28.561 -0.271 RESID 93 (Q): H 8.370 8.370 8.283 0.087 RESID 94 (H): N 119.340 119.340 119.658 -0.318 RESID 94 (H): HA 4.046 4.046 4.334 -0.288 RESID 94 (H): C 176.123 176.123 177.411 -1.288 RESID 94 (H): CA 59.600 59.600 59.345 0.255 RESID 94 (H): CB 32.070 32.070 30.161 1.909 RESID 94 (H): H 7.720 7.720 7.378 0.342 RESID 95 (F): HA 4.550 4.550 4.711 -0.161 RESID 95 (F): CA 58.862 58.862 57.057 1.805 RESID 95 (F): CB 40.836 40.836 37.629 3.207 RESID 96 (Q): N 120.730 120.730 120.017 0.713 RESID 96 (Q): HA 4.162 4.162 4.466 -0.304 RESID 96 (Q): C 176.205 176.205 177.286 -1.081 RESID 96 (Q): CA 58.720 58.720 58.179 0.541 RESID 96 (Q): CB 27.910 27.910 28.316 -0.406 RESID 96 (Q): H 7.800 7.800 7.641 0.159 RESID 97 (S): N 113.500 113.500 114.397 -0.897 RESID 97 (S): HA 4.318 4.318 4.272 0.046 RESID 97 (S): C 175.901 175.901 174.934 0.967 RESID 97 (S): CA 59.720 59.720 60.817 -1.097 RESID 97 (S): CB 62.380 62.380 63.324 -0.944 RESID 97 (S): H 8.380 8.380 8.003 0.377 RESID 98 (C): N 119.480 119.480 118.225 1.255 RESID 98 (C): HA 4.076 4.076 4.643 -0.567 RESID 98 (C): C 173.946 173.946 174.573 -0.627 RESID 98 (C): CA 61.130 61.130 60.375 0.755 RESID 98 (C): CB 28.890 28.890 30.381 -1.491 RESID 98 (C): H 8.180 8.180 7.685 0.495 RESID 99 (G): N 104.740 104.740 106.863 -2.123 RESID 99 (G): C 170.284 170.284 172.346 -2.062 RESID 99 (G): CA 44.340 44.340 44.410 -0.070 RESID 99 (G): H 7.370 7.370 8.147 -0.777 RESID 100 (T): N 118.030 118.030 117.418 0.612 RESID 100 (T): HA 4.276 4.276 3.878 0.398 RESID 100 (T): C 175.012 175.012 173.551 1.461 RESID 100 (T): CA 63.640 63.640 62.217 1.423 RESID 100 (T): CB 68.070 68.070 68.844 -0.774 RESID 100 (T): H 10.040 10.040 8.014 2.026 RESID 101 (V): N 130.480 130.480 123.030 7.450 RESID 101 (V): HA 3.740 3.740 4.203 -0.463 RESID 101 (V): C 175.150 175.150 174.799 0.351 RESID 101 (V): CA 63.410 63.410 60.627 2.783 RESID 101 (V): CB 32.480 32.480 33.918 -1.438 RESID 101 (V): H 9.160 9.160 7.871 1.289 RESID 102 (N): N 127.580 127.580 127.518 0.062 RESID 102 (N): HA 4.781 4.781 5.000 -0.219 RESID 102 (N): C 174.958 174.958 175.155 -0.197 RESID 102 (N): CA 53.820 53.820 54.908 -1.088 RESID 102 (N): CB 40.800 40.800 41.192 -0.392 RESID 102 (N): H 9.510 9.510 9.445 0.065 RESID 103 (R): N 115.420 115.420 117.216 -1.796 RESID 103 (R): HA 4.424 4.424 4.663 -0.239 RESID 103 (R): C 173.481 173.481 173.569 -0.088 RESID 103 (R): CA 56.220 56.220 55.411 0.809 RESID 103 (R): CB 33.790 33.790 34.146 -0.356 RESID 103 (R): H 7.460 7.460 7.820 -0.360 RESID 104 (V): N 125.340 125.340 122.623 2.717 RESID 104 (V): HA 4.623 4.623 4.994 -0.371 RESID 104 (V): C 174.574 174.574 174.418 0.156 RESID 104 (V): CA 61.340 61.340 60.437 0.903 RESID 104 (V): CB 34.240 34.240 35.512 -1.272 RESID 104 (V): H 8.680 8.680 8.378 0.302 RESID 105 (T): N 123.560 123.560 125.019 -1.459 RESID 105 (T): HA 4.505 4.505 4.684 -0.178 RESID 105 (T): C 173.548 173.548 172.784 0.764 RESID 105 (T): CA 61.250 61.250 61.527 -0.277 RESID 105 (T): CB 70.950 70.950 70.935 0.015 RESID 105 (T): H 8.950 8.950 7.901 1.049 RESID 106 (I): N 128.490 128.490 127.099 1.391 RESID 106 (I): HA 4.113 4.113 4.824 -0.711 RESID 106 (I): C 175.683 175.683 174.192 1.491 RESID 106 (I): CA 61.250 61.250 59.293 1.957 RESID 106 (I): CB 37.080 37.080 40.562 -3.482 RESID 106 (I): H 9.090 9.090 8.521 0.569 RESID 107 (L): N 129.960 129.960 129.507 0.453 RESID 107 (L): HA 4.371 4.371 4.915 -0.544 RESID 107 (L): C 176.597 176.597 174.769 1.828 RESID 107 (L): CA 54.764 54.764 54.276 0.488 RESID 107 (L): CB 41.380 41.380 46.600 -5.220 RESID 107 (L): H 8.100 8.100 9.057 -0.957 RESID 108 (T): N 120.520 120.520 119.192 1.328 RESID 108 (T): HA 5.052 5.052 4.444 0.608 RESID 108 (T): C 174.742 174.742 173.012 1.730 RESID 108 (T): CA 59.150 59.150 61.406 -2.256 RESID 108 (T): CB 72.610 72.610 69.469 3.141 RESID 108 (T): H 8.770 8.770 8.294 0.476 RESID 109 (D): N 120.490 120.490 125.323 -4.833 RESID 109 (D): HA 4.699 4.699 4.562 0.137 RESID 109 (D): C 178.486 178.486 175.475 3.011 RESID 109 (D): CA 52.180 52.180 53.846 -1.666 RESID 109 (D): CB 41.900 41.900 42.004 -0.103 RESID 109 (D): H 8.780 8.780 8.542 0.238 RESID 110 (K): HA 4.046 4.046 4.504 -0.458 RESID 110 (K): CA 58.126 58.126 55.651 2.475 RESID 110 (K): CB 31.111 31.111 32.221 -1.110 RESID 111 (F): N 119.280 119.280 119.933 -0.653 RESID 111 (F): HA 4.739 4.739 4.710 0.029 RESID 111 (F): C 176.204 176.204 176.248 -0.044 RESID 111 (F): CA 57.000 57.000 57.910 -0.910 RESID 111 (F): CB 38.870 38.870 40.150 -1.280 RESID 111 (F): H 8.140 8.140 8.815 -0.675 RESID 112 (G): N 108.500 108.500 107.330 1.170 RESID 112 (G): C 174.044 174.044 173.882 0.162 RESID 112 (G): CA 45.310 45.310 44.735 0.575 RESID 112 (G): H 8.160 8.160 7.781 0.379 RESID 113 (Q): N 121.800 121.800 120.762 1.038 RESID 113 (Q): HA 4.657 4.657 4.583 0.074 RESID 113 (Q): C 173.975 173.975 173.626 0.349 RESID 113 (Q): CA 52.860 52.860 52.830 0.031 RESID 113 (Q): CB 28.210 28.210 28.991 -0.781 RESID 113 (Q): H 8.550 8.550 8.441 0.109 RESID 114 (P): HA 4.375 4.375 4.372 0.003 RESID 114 (P): CA 63.139 63.139 63.325 -0.186 RESID 114 (P): CB 32.503 32.503 32.131 0.372 RESID 115 (K): N 118.340 118.340 122.987 -4.647 RESID 115 (K): HA 4.476 4.476 3.973 0.503 RESID 115 (K): C 176.793 176.793 177.814 -1.021 RESID 115 (K): CA 56.210 56.210 56.480 -0.270 RESID 115 (K): CB 34.450 34.450 33.250 1.200 RESID 115 (K): H 8.230 8.230 8.056 0.174 RESID 116 (G): N 108.590 108.590 105.382 3.208 RESID 116 (G): C 173.334 173.334 174.981 -1.647 RESID 116 (G): CA 45.450 45.450 44.926 0.524 RESID 116 (G): H 8.970 8.970 8.194 0.776 RESID 117 (F): N 115.720 115.720 123.622 -7.902 RESID 117 (F): HA 5.602 5.602 4.537 1.065 RESID 117 (F): C 173.203 173.203 174.636 -1.433 RESID 117 (F): CA 55.280 55.280 57.046 -1.766 RESID 117 (F): CB 44.290 44.290 36.883 7.407 RESID 117 (F): H 7.390 7.390 7.587 -0.197 RESID 118 (A): N 120.800 120.800 127.555 -6.755 RESID 118 (A): HA 5.216 5.216 5.559 -0.343 RESID 118 (A): C 175.150 175.150 175.069 0.081 RESID 118 (A): CA 50.100 50.100 50.120 -0.020 RESID 118 (A): CB 23.490 23.490 23.323 0.167 RESID 118 (A): H 9.290 9.290 8.013 1.277 RESID 119 (Y): N 116.410 116.410 115.533 0.877 RESID 119 (Y): HA 5.929 5.929 5.393 0.536 RESID 119 (Y): C 176.163 176.163 173.033 3.130 RESID 119 (Y): CA 54.730 54.730 56.924 -2.194 RESID 119 (Y): CB 40.530 40.530 41.460 -0.930 RESID 119 (Y): H 8.690 8.690 8.110 0.580 RESID 120 (V): N 122.040 122.040 118.639 3.401 RESID 120 (V): HA 4.313 4.313 5.031 -0.718 RESID 120 (V): C 172.571 172.571 174.684 -2.113 RESID 120 (V): CA 61.570 61.570 59.374 2.196 RESID 120 (V): CB 33.090 33.090 34.891 -1.801 RESID 120 (V): H 8.180 8.180 8.059 0.121 RESID 121 (E): N 127.660 127.660 121.957 5.703 RESID 121 (E): HA 4.756 4.756 5.057 -0.301 RESID 121 (E): C 175.608 175.608 174.669 0.939 RESID 121 (E): CA 54.320 54.320 54.175 0.145 RESID 121 (E): CB 32.770 32.770 33.568 -0.798 RESID 121 (E): H 8.540 8.540 8.864 -0.324 RESID 122 (F): N 127.040 127.040 119.866 7.174 RESID 122 (F): HA 5.243 5.243 4.839 0.404 RESID 122 (F): C 175.428 175.428 174.427 1.001 RESID 122 (F): CA 56.960 56.960 56.613 0.347 RESID 122 (F): CB 41.970 41.970 42.660 -0.690 RESID 122 (F): H 9.140 9.140 8.376 0.764 RESID 123 (V): N 119.520 119.520 121.123 -1.603 RESID 123 (V): HA 3.707 3.707 3.859 -0.152 RESID 123 (V): C 176.096 176.096 175.728 0.368 RESID 123 (V): CA 65.913 65.913 64.710 1.203 RESID 123 (V): CB 33.312 33.312 31.576 1.736 RESID 123 (V): H 8.460 8.460 7.082 1.378 RESID 124 (E): N 117.650 117.650 119.305 -1.655 RESID 124 (E): HA 4.547 4.547 4.279 0.268 RESID 124 (E): C 177.173 177.173 178.119 -0.946 RESID 124 (E): CA 55.740 55.740 56.818 -1.078 RESID 124 (E): CB 30.290 30.290 30.202 0.088 RESID 124 (E): H 8.820 8.820 7.838 0.982 RESID 125 (I): N 122.410 122.410 125.556 -3.146 RESID 125 (I): HA 3.887 3.887 3.796 0.091 RESID 125 (I): C 178.479 178.479 177.662 0.817 RESID 125 (I): CA 64.710 64.710 65.170 -0.460 RESID 125 (I): CB 38.530 38.530 38.033 0.497 RESID 125 (I): H 8.640 8.640 8.514 0.126 RESID 126 (D): N 119.400 119.400 120.451 -1.051 RESID 126 (D): HA 4.313 4.313 4.346 -0.033 RESID 126 (D): C 176.586 176.586 177.940 -1.354 RESID 126 (D): CA 56.070 56.070 57.737 -1.667 RESID 126 (D): CB 40.120 40.120 40.535 -0.415 RESID 126 (D): H 8.490 8.490 8.544 -0.054 RESID 127 (A): N 119.890 119.890 122.279 -2.389 RESID 127 (A): HA 3.807 3.807 4.104 -0.297 RESID 127 (A): C 179.181 179.181 179.804 -0.623 RESID 127 (A): CA 54.610 54.610 54.983 -0.373 RESID 127 (A): CB 20.110 20.110 18.515 1.595 RESID 127 (A): H 7.240 7.240 8.112 -0.872 RESID 128 (V): N 116.730 116.730 119.232 -2.502 RESID 128 (V): HA 3.142 3.142 3.654 -0.512 RESID 128 (V): C 176.945 176.945 177.209 -0.264 RESID 128 (V): CA 66.930 66.930 65.598 1.332 RESID 128 (V): CB 31.670 31.670 31.670 0.000 RESID 128 (V): H 7.340 7.340 7.540 -0.200 RESID 129 (Q): N 115.050 115.050 119.947 -4.897 RESID 129 (Q): HA 3.941 3.941 3.952 -0.011 RESID 129 (Q): C 178.764 178.764 178.241 0.523 RESID 129 (Q): CA 58.560 58.560 59.645 -1.085 RESID 129 (Q): CB 27.920 27.920 28.354 -0.434 RESID 129 (Q): H 7.280 7.280 8.460 -1.180 RESID 130 (N): N 116.050 116.050 118.397 -2.347 RESID 130 (N): HA 4.450 4.450 4.442 0.008 RESID 130 (N): C 177.652 177.652 177.388 0.264 RESID 130 (N): CA 55.400 55.400 55.612 -0.212 RESID 130 (N): CB 37.370 37.370 37.948 -0.578 RESID 130 (N): H 7.000 7.000 7.964 -0.964 RESID 131 (A): N 124.180 124.180 123.205 0.975 RESID 131 (A): HA 4.288 4.288 4.128 0.160 RESID 131 (A): C 180.149 180.149 179.342 0.807 RESID 131 (A): CA 55.300 55.300 54.619 0.681 RESID 131 (A): CB 19.400 19.400 18.808 0.592 RESID 131 (A): H 8.340 8.340 7.581 0.759 RESID 132 (L): N 117.570 117.570 116.011 1.559 RESID 132 (L): HA 3.929 3.929 4.092 -0.163 RESID 132 (L): C 180.273 180.273 178.172 2.101 RESID 132 (L): CA 57.940 57.940 57.038 0.902 RESID 132 (L): CB 40.600 40.600 41.598 -0.998 RESID 132 (L): H 8.080 8.080 8.095 -0.015 RESID 133 (L): N 117.250 117.250 119.472 -2.222 RESID 133 (L): HA 4.347 4.347 4.210 0.137 RESID 133 (L): C 177.652 177.652 177.112 0.540 RESID 133 (L): CA 56.130 56.130 57.162 -1.032 RESID 133 (L): CB 40.630 40.630 43.210 -2.580 RESID 133 (L): H 7.250 7.250 7.344 -0.094 RESID 134 (L): N 117.420 117.420 118.563 -1.143 RESID 134 (L): HA 4.509 4.509 4.541 -0.032 RESID 134 (L): C 177.787 177.787 175.195 2.592 RESID 134 (L): CA 54.430 54.430 54.397 0.033 RESID 134 (L): CB 44.540 44.540 41.372 3.168 RESID 134 (L): H 8.000 8.000 8.353 -0.353 RESID 135 (N): N 120.280 120.280 121.830 -1.550 RESID 135 (N): HA 4.344 4.344 4.758 -0.414 RESID 135 (N): C 174.454 174.454 174.235 0.219 RESID 135 (N): CA 56.680 56.680 53.331 3.349 RESID 135 (N): CB 39.440 39.440 41.060 -1.620 RESID 135 (N): H 7.520 7.520 8.614 -1.094 RESID 136 (E): N 118.740 118.740 121.095 -2.355 RESID 136 (E): HA 4.015 4.015 4.248 -0.233 RESID 136 (E): C 175.964 175.964 175.550 0.414 RESID 136 (E): CA 59.150 59.150 57.548 1.602 RESID 136 (E): CB 29.163 29.163 28.525 0.638 RESID 136 (E): H 8.660 8.660 8.534 0.126 RESID 137 (T): N 108.510 108.510 119.561 -11.051 RESID 137 (T): HA 4.508 4.508 4.480 0.028 RESID 137 (T): C 173.064 173.064 173.810 -0.746 RESID 137 (T): CA 61.590 61.590 62.864 -1.274 RESID 137 (T): CB 71.590 71.590 70.969 0.621 RESID 137 (T): H 7.530 7.530 8.261 -0.731 RESID 138 (E): N 119.500 119.500 122.176 -2.676 RESID 138 (E): HA 4.876 4.876 4.760 0.116 RESID 138 (E): C 175.568 175.568 174.336 1.232 RESID 138 (E): CA 55.800 55.800 56.402 -0.602 RESID 138 (E): CB 31.960 31.960 32.323 -0.363 RESID 138 (E): H 8.400 8.400 8.397 0.003 RESID 139 (L): N 124.350 124.350 126.072 -1.722 RESID 139 (L): HA 4.475 4.475 4.618 -0.143 RESID 139 (L): C 176.818 176.818 176.128 0.690 RESID 139 (L): CA 54.020 54.020 54.379 -0.359 RESID 139 (L): CB 44.650 44.650 44.477 0.173 RESID 139 (L): H 8.640 8.640 9.058 -0.418 RESID 140 (H): N 131.790 131.790 124.122 7.668 RESID 140 (H): HA 4.569 4.569 4.172 0.397 RESID 140 (H): C 176.532 176.532 174.798 1.734 RESID 140 (H): CA 56.379 56.379 57.103 -0.724 RESID 140 (H): CB 28.840 28.840 29.145 -0.305 RESID 140 (H): H 9.990 9.990 9.068 0.922 RESID 141 (G): N 102.360 102.360 102.645 -0.285 RESID 141 (G): C 173.520 173.520 174.355 -0.835 RESID 141 (G): CA 45.460 45.460 44.953 0.507 RESID 141 (G): H 8.810 8.810 8.218 0.592 RESID 142 (R): N 118.870 118.870 120.667 -1.797 RESID 142 (R): HA 4.592 4.592 4.706 -0.114 RESID 142 (R): C 174.454 174.454 174.799 -0.345 RESID 142 (R): CA 54.160 54.160 54.748 -0.588 RESID 142 (R): CB 33.620 33.620 32.957 0.663 RESID 142 (R): H 7.450 7.450 8.031 -0.581 RESID 143 (Q): N 119.460 119.460 121.438 -1.978 RESID 143 (Q): HA 4.341 4.341 4.528 -0.187 RESID 143 (Q): C 175.864 175.864 174.514 1.350 RESID 143 (Q): CA 55.288 55.288 55.118 0.170 RESID 143 (Q): CB 29.500 29.500 28.995 0.505 RESID 143 (Q): H 8.480 8.480 8.504 -0.024 RESID 144 (L): N 126.570 126.570 121.963 4.607 RESID 144 (L): HA 4.499 4.499 5.101 -0.602 RESID 144 (L): C 177.321 177.321 176.235 1.086 RESID 144 (L): CA 54.785 54.785 52.352 2.433 RESID 144 (L): CB 44.220 44.220 44.083 0.137 RESID 144 (L): H 9.120 9.120 8.374 0.746 RESID 145 (K): N 121.040 121.040 120.577 0.463 RESID 145 (K): HA 5.189 5.189 4.727 0.462 RESID 145 (K): C 177.374 177.374 175.079 2.295 RESID 145 (K): CA 53.810 53.810 55.334 -1.524 RESID 145 (K): CB 33.710 33.710 34.658 -0.948 RESID 145 (K): H 7.770 7.770 8.877 -1.107 RESID 146 (V): N 125.710 125.710 128.679 -2.969 RESID 146 (V): HA 4.966 4.966 5.077 -0.111 RESID 146 (V): C 174.315 174.315 175.102 -0.787 RESID 146 (V): CA 61.830 61.830 61.159 0.671 RESID 146 (V): CB 34.760 34.760 33.146 1.614 RESID 146 (V): H 9.150 9.150 8.671 0.479 RESID 147 (S): N 120.350 120.350 122.061 -1.711 RESID 147 (S): HA 4.785 4.785 4.701 0.084 RESID 147 (S): C 172.875 172.875 173.706 -0.831 RESID 147 (S): CA 56.820 56.820 55.733 1.087 RESID 147 (S): CB 66.290 66.290 65.803 0.487 RESID 147 (S): H 9.010 9.010 9.010 -0.000 RESID 148 (A): N 124.950 124.950 129.232 -4.282 RESID 148 (A): HA 4.380 4.380 4.158 0.222 RESID 148 (A): C 177.449 177.449 177.328 0.121 RESID 148 (A): CA 53.030 53.030 52.764 0.266 RESID 148 (A): CB 18.838 18.838 19.332 -0.494 RESID 148 (A): H 9.000 9.000 8.748 0.252 RESID 149 (K): N 123.420 123.420 125.444 -2.024 RESID 149 (K): HA 4.066 4.066 4.337 -0.271 RESID 149 (K): C 175.910 175.910 175.636 0.274 RESID 149 (K): CA 58.420 58.420 55.498 2.922 RESID 149 (K): CB 33.723 33.723 32.136 1.587 RESID 149 (K): H 8.200 8.200 8.648 -0.448 RESID 150 (R): N 120.500 120.500 126.348 -5.848 RESID 150 (R): HA 4.313 4.313 4.422 -0.109 RESID 150 (R): C 175.579 175.579 175.901 -0.322 RESID 150 (R): CA 55.640 55.640 54.983 0.657 RESID 150 (R): CB 30.980 30.980 29.085 1.895 RESID 150 (R): H 8.360 8.360 7.815 0.545 RESID 151 (T): N 116.330 116.330 119.718 -3.388 RESID 151 (T): HA 4.239 4.239 4.215 0.024 RESID 151 (T): C 173.848 173.848 174.273 -0.425 RESID 151 (T): CA 61.780 61.780 63.025 -1.245 RESID 151 (T): CB 69.350 69.350 69.238 0.112 RESID 151 (T): H 8.100 8.100 8.269 -0.169 RESID 152 (N): N 121.180 121.180 122.832 -1.652 RESID 152 (N): HA 4.640 4.640 4.764 -0.124 RESID 152 (N): C 174.129 174.129 173.949 0.180 RESID 152 (N): CA 53.150 53.150 52.627 0.523 RESID 152 (N): CB 38.890 38.890 39.674 -0.784 RESID 152 (N): H 8.360 8.360 8.460 -0.100 RESID 153 (I): N 122.730 122.730 118.899 3.831 RESID 153 (I): HA 4.390 4.390 4.596 -0.206 RESID 153 (I): C 174.354 174.354 175.023 -0.669 RESID 153 (I): CA 58.720 58.720 59.960 -1.240 RESID 153 (I): CB 38.890 38.890 37.920 0.970 RESID 153 (I): H 8.030 8.030 8.288 -0.258 N HA C CA CB H RESID 42 (L): -1.282 -0.071 1.356 0.785 1.495 0.168 RESID 43 (R): -2.621 -0.163 1.556 4.115 -0.173 0.184 RESID 45 (M): 4.490 -0.236 ----- -0.686 -2.030 0.543 RESID 46 (Q): 1.902 0.193 ----- -2.405 0.555 0.335 RESID 47 (A): 0.836 -0.007 -0.596 -0.547 0.946 0.502 RESID 48 (K): 0.124 -0.185 ----- -0.180 -0.343 0.609 RESID 49 (V): -0.065 0.412 ----- -2.921 0.662 0.552 RESID 50 (E): 0.176 0.241 -0.967 -2.789 1.550 0.584 RESID 51 (K): 3.369 -0.200 -0.835 -0.798 -4.589 0.134 RESID 52 (E): 1.625 0.136 -2.529 -0.601 1.567 -0.254 RESID 53 (M): 4.465 -0.172 -1.483 -2.831 1.010 0.573 RESID 54 (G): 3.963 ----- 0.221 0.449 ----- 0.440 RESID 55 (A): -0.190 -0.416 0.271 1.035 -0.249 0.196 RESID 56 (V): 2.707 0.356 1.266 -1.971 1.357 0.728 RESID 57 (Q): 9.713 0.148 -0.233 -2.251 2.050 0.384 RESID 58 (D): 4.250 -0.593 -1.093 -0.888 -1.088 0.581 RESID 59 (S): -0.398 0.165 -0.688 -2.658 0.107 -0.243 RESID 60 (S): 3.193 -0.383 0.434 1.512 1.962 0.110 RESID 61 (S): 1.741 0.033 -1.216 -1.243 0.289 0.608 RESID 62 (T): -3.415 0.207 -1.816 -3.786 1.238 0.386 RESID 63 (S): -0.758 0.289 -0.737 -3.534 0.978 0.036 RESID 64 (A): 3.240 -0.000 -0.172 -1.460 0.689 0.781 RESID 65 (T): 1.990 0.107 0.711 -1.667 1.263 0.468 RESID 66 (Q): 2.967 -0.388 0.777 0.202 -2.129 0.955 RESID 67 (A): 0.976 -0.477 -0.170 0.224 -0.617 -0.104 RESID 68 (E): 1.001 -0.034 ----- -0.442 0.915 0.009 RESID 69 (K): 0.777 -0.042 -0.361 -0.055 0.549 0.084 RESID 70 (E): 3.134 -0.088 1.215 -0.042 -0.077 0.581 RESID 71 (E): 4.294 -0.307 -0.290 1.237 -0.946 0.401 RESID 72 (V): -0.968 -0.341 2.154 -1.427 0.494 -0.035 RESID 73 (D): 6.455 -0.398 0.938 1.221 -0.483 -0.124 RESID 74 (S): 1.172 -0.343 -1.159 3.502 0.030 0.524 RESID 75 (R): -2.364 0.125 -0.289 0.999 0.224 -0.341 RESID 76 (S): -1.804 0.595 -0.352 1.004 -0.155 -0.028 RESID 77 (I): -1.181 0.133 0.324 -0.778 -0.330 0.289 RESID 78 (Y): -3.041 0.502 0.003 -0.764 0.849 -0.056 RESID 79 (V): -1.595 0.406 -0.541 -1.098 1.898 0.655 RESID 80 (G): 0.163 ----- 0.072 1.434 ----- 0.773 RESID 81 (N): 1.082 -0.361 -0.939 -0.909 -0.197 -1.062 RESID 82 (V): 1.246 -0.670 1.470 0.014 -0.926 -0.793 RESID 83 (D): 8.897 1.114 ----- 1.735 1.956 0.297 RESID 84 (Y): 3.753 0.105 1.978 0.101 -0.606 -0.011 RESID 85 (A): 0.627 -0.202 1.289 0.990 0.005 0.561 RESID 86 (C): -1.767 -0.122 -0.204 1.979 -0.632 0.219 RESID 87 (T): -3.170 0.118 0.194 -0.189 -0.259 -1.222 RESID 88 (P): ----- -0.160 ----- 0.493 -0.523 ----- RESID 89 (E): -1.411 0.010 -0.078 0.559 -0.175 -0.234 RESID 90 (E): 2.114 -0.233 0.691 0.741 1.799 0.213 RESID 91 (V): -1.299 0.335 0.088 0.720 -0.545 0.444 RESID 92 (Q): 1.083 -0.284 -0.437 1.861 -0.598 0.550 RESID 93 (Q): -1.104 -0.265 0.680 1.068 -0.271 0.087 RESID 94 (H): -0.318 -0.288 -1.288 0.255 1.909 0.342 RESID 95 (F): ----- -0.161 ----- 1.805 3.207 ----- RESID 96 (Q): 0.713 -0.304 -1.081 0.541 -0.406 0.159 RESID 97 (S): -0.897 0.046 0.967 -1.097 -0.944 0.377 RESID 98 (C): 1.255 -0.567 -0.627 0.755 -1.491 0.495 RESID 99 (G): -2.123 ----- -2.062 -0.070 ----- -0.777 RESID 100 (T): 0.612 0.398 1.461 1.423 -0.774 2.026 RESID 101 (V): 7.450 -0.463 0.351 2.783 -1.438 1.289 RESID 102 (N): 0.062 -0.219 -0.197 -1.088 -0.392 0.065 RESID 103 (R): -1.796 -0.239 -0.088 0.809 -0.356 -0.360 RESID 104 (V): 2.717 -0.371 0.156 0.903 -1.272 0.302 RESID 105 (T): -1.459 -0.178 0.764 -0.277 0.015 1.049 RESID 106 (I): 1.391 -0.711 1.491 1.957 -3.482 0.569 RESID 107 (L): 0.453 -0.544 1.828 0.488 -5.220 -0.957 RESID 108 (T): 1.328 0.608 1.730 -2.256 3.141 0.476 RESID 109 (D): -4.833 0.137 3.011 -1.666 -0.103 0.238 RESID 110 (K): ----- -0.458 ----- 2.475 -1.110 ----- RESID 111 (F): -0.653 0.029 -0.044 -0.910 -1.280 -0.675 RESID 112 (G): 1.170 ----- 0.162 0.575 ----- 0.379 RESID 113 (Q): 1.038 0.074 0.349 0.031 -0.781 0.109 RESID 114 (P): ----- 0.003 ----- -0.186 0.372 ----- RESID 115 (K): -4.647 0.503 -1.021 -0.270 1.200 0.174 RESID 116 (G): 3.208 ----- -1.647 0.524 ----- 0.776 RESID 117 (F): -7.902 1.065 -1.433 -1.766 7.407 -0.197 RESID 118 (A): -6.755 -0.343 0.081 -0.020 0.167 1.277 RESID 119 (Y): 0.877 0.536 3.130 -2.194 -0.930 0.580 RESID 120 (V): 3.401 -0.718 -2.113 2.196 -1.801 0.121 RESID 121 (E): 5.703 -0.301 0.939 0.145 -0.798 -0.324 RESID 122 (F): 7.174 0.404 1.001 0.347 -0.690 0.764 RESID 123 (V): -1.603 -0.152 0.368 1.203 1.736 1.378 RESID 124 (E): -1.655 0.268 -0.946 -1.078 0.088 0.982 RESID 125 (I): -3.146 0.091 0.817 -0.460 0.497 0.126 RESID 126 (D): -1.051 -0.033 -1.354 -1.667 -0.415 -0.054 RESID 127 (A): -2.389 -0.297 -0.623 -0.373 1.595 -0.872 RESID 128 (V): -2.502 -0.512 -0.264 1.332 0.000 -0.200 RESID 129 (Q): -4.897 -0.011 0.523 -1.085 -0.434 -1.180 RESID 130 (N): -2.347 0.008 0.264 -0.212 -0.578 -0.964 RESID 131 (A): 0.975 0.160 0.807 0.681 0.592 0.759 RESID 132 (L): 1.559 -0.163 2.101 0.902 -0.998 -0.015 RESID 133 (L): -2.222 0.137 0.540 -1.032 -2.580 -0.094 RESID 134 (L): -1.143 -0.032 2.592 0.033 3.168 -0.353 RESID 135 (N): -1.550 -0.414 0.219 3.349 -1.620 -1.094 RESID 136 (E): -2.355 -0.233 0.414 1.602 0.638 0.126 RESID 137 (T): -11.051 0.028 -0.746 -1.274 0.621 -0.731 RESID 138 (E): -2.676 0.116 1.232 -0.602 -0.363 0.003 RESID 139 (L): -1.722 -0.143 0.690 -0.359 0.173 -0.418 RESID 140 (H): 7.668 0.397 1.734 -0.724 -0.305 0.922 RESID 141 (G): -0.285 ----- -0.835 0.507 ----- 0.592 RESID 142 (R): -1.797 -0.114 -0.345 -0.588 0.663 -0.581 RESID 143 (Q): -1.978 -0.187 1.350 0.170 0.505 -0.024 RESID 144 (L): 4.607 -0.602 1.086 2.433 0.137 0.746 RESID 145 (K): 0.463 0.462 2.295 -1.524 -0.948 -1.107 RESID 146 (V): -2.969 -0.111 -0.787 0.671 1.614 0.479 RESID 147 (S): -1.711 0.084 -0.831 1.087 0.487 -0.000 RESID 148 (A): -4.282 0.222 0.121 0.266 -0.494 0.252 RESID 149 (K): -2.024 -0.271 0.274 2.922 1.587 -0.448 RESID 150 (R): -5.848 -0.109 -0.322 0.657 1.895 0.545 RESID 151 (T): -3.388 0.024 -0.425 -1.245 0.112 -0.169 RESID 152 (N): -1.652 -0.124 0.180 0.523 -0.784 -0.100 RESID 153 (I): 3.831 -0.206 -0.669 -1.240 0.970 -0.258 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 108 Average Difference: -0.167 +/- 3.350 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 117 Average Difference: 0.030 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 102 Average Difference: -0.163 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 112 Average Difference: -0.005 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 106 Average Difference: -0.089 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 108 Average Difference: -0.164 +/- 0.578 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.082 -2.657 RESID 41 (A): HA 4.053 4.053 4.481 -0.428 RESID 41 (A): C 177.959 177.959 177.103 0.856 RESID 41 (A): CA 52.695 52.695 51.326 1.369 RESID 41 (A): CB 18.996 18.996 20.004 -1.008 RESID 41 (A): H 7.929 7.929 8.438 -0.509 RESID 42 (L): N 120.311 120.311 121.235 -0.924 RESID 42 (L): HA 4.319 4.319 4.430 -0.111 RESID 42 (L): C 177.579 177.579 176.064 1.515 RESID 42 (L): CA 55.743 55.743 55.135 0.608 RESID 42 (L): CB 41.950 41.950 40.823 1.127 RESID 42 (L): H 8.136 8.136 8.121 0.015 RESID 43 (R): N 121.516 121.516 124.983 -3.467 RESID 43 (R): HA 4.343 4.343 4.477 -0.134 RESID 43 (R): C 177.096 177.096 175.736 1.360 RESID 43 (R): CA 59.676 59.676 55.613 4.063 RESID 43 (R): CB 32.908 32.908 33.177 -0.269 RESID 43 (R): H 8.050 8.050 8.040 0.010 RESID 45 (M): N 119.460 119.460 115.804 3.656 RESID 45 (M): HA 4.338 4.338 4.599 -0.261 RESID 45 (M): CA 56.060 56.060 56.649 -0.589 RESID 45 (M): CB 29.770 29.770 32.606 -2.836 RESID 45 (M): H 8.480 8.480 8.052 0.428 RESID 46 (Q): N 122.270 122.270 120.914 1.356 RESID 46 (Q): HA 4.330 4.330 4.060 0.270 RESID 46 (Q): CA 55.898 55.898 58.658 -2.760 RESID 46 (Q): CB 28.840 28.840 28.084 0.756 RESID 46 (Q): H 8.430 8.430 8.484 -0.054 RESID 47 (A): N 122.720 122.720 121.966 0.754 RESID 47 (A): HA 4.226 4.226 4.125 0.101 RESID 47 (A): C 177.804 177.804 178.472 -0.668 RESID 47 (A): CA 53.096 53.096 53.945 -0.849 RESID 47 (A): CB 19.380 19.380 18.307 1.073 RESID 47 (A): H 8.280 8.280 8.087 0.193 RESID 48 (K): N 119.580 119.580 119.324 0.256 RESID 48 (K): HA 4.012 4.012 4.149 -0.137 RESID 48 (K): CA 57.290 57.290 57.982 -0.692 RESID 48 (K): CB 32.085 32.085 32.484 -0.399 RESID 48 (K): H 8.080 8.080 7.579 0.501 RESID 49 (V): N 121.030 121.030 120.566 0.464 RESID 49 (V): HA 4.070 4.070 3.659 0.411 RESID 49 (V): CA 62.291 62.291 65.066 -2.775 RESID 49 (V): CB 32.550 32.550 31.903 0.647 RESID 49 (V): H 8.090 8.090 7.698 0.392 RESID 50 (E): N 118.970 118.970 117.574 1.396 RESID 50 (E): HA 4.305 4.305 4.035 0.270 RESID 50 (E): C 176.820 176.820 177.500 -0.680 RESID 50 (E): CA 56.334 56.334 58.539 -2.205 RESID 50 (E): CB 31.026 31.026 29.491 1.535 RESID 50 (E): H 8.250 8.250 7.699 0.551 RESID 51 (K): N 121.840 121.840 117.628 4.212 RESID 51 (K): HA 4.192 4.192 4.431 -0.239 RESID 51 (K): C 177.652 177.652 178.624 -0.972 RESID 51 (K): CA 57.012 57.012 57.833 -0.821 RESID 51 (K): CB 29.520 29.520 33.707 -4.187 RESID 51 (K): H 8.010 8.010 7.812 0.198 RESID 52 (E): N 121.184 121.184 119.826 1.358 RESID 52 (E): HA 4.296 4.296 4.155 0.141 RESID 52 (E): C 176.384 176.384 178.791 -2.407 RESID 52 (E): CA 57.415 57.415 58.379 -0.964 RESID 52 (E): CB 30.386 30.386 29.328 1.058 RESID 52 (E): H 8.285 8.285 8.148 0.137 RESID 53 (M): N 121.967 121.967 118.253 3.714 RESID 53 (M): HA 4.273 4.273 4.380 -0.107 RESID 53 (M): C 176.401 176.401 177.996 -1.595 RESID 53 (M): CA 55.186 55.186 57.732 -2.546 RESID 53 (M): CB 33.173 33.173 31.859 1.314 RESID 53 (M): H 8.255 8.255 7.875 0.380 RESID 54 (G): N 110.280 110.280 106.837 3.443 RESID 54 (G): C 174.176 174.176 174.058 0.118 RESID 54 (G): CA 45.520 45.520 45.116 0.404 RESID 54 (G): H 8.500 8.500 7.934 0.566 RESID 55 (A): N 123.420 123.420 123.912 -0.492 RESID 55 (A): HA 4.363 4.363 4.804 -0.441 RESID 55 (A): C 177.558 177.558 177.491 0.067 RESID 55 (A): CA 52.550 52.550 51.184 1.366 RESID 55 (A): CB 19.250 19.250 19.262 -0.013 RESID 55 (A): H 7.940 7.940 7.615 0.325 RESID 56 (V): N 119.580 119.580 118.396 1.184 RESID 56 (V): HA 4.126 4.126 3.814 0.312 RESID 56 (V): C 178.069 178.069 176.522 1.547 RESID 56 (V): CA 62.470 62.470 64.903 -2.433 RESID 56 (V): CB 32.890 32.890 31.453 1.437 RESID 56 (V): H 8.080 8.080 7.512 0.568 RESID 57 (Q): N 124.180 124.180 116.429 7.751 RESID 57 (Q): HA 4.285 4.285 4.131 0.154 RESID 57 (Q): C 175.606 175.606 177.356 -1.750 RESID 57 (Q): CA 56.080 56.080 58.324 -2.244 RESID 57 (Q): CB 29.890 29.890 27.812 2.078 RESID 57 (Q): H 8.450 8.450 8.473 -0.023 RESID 58 (D): N 122.320 122.320 120.213 2.107 RESID 58 (D): HA 4.140 4.140 4.686 -0.546 RESID 58 (D): C 176.480 176.480 178.289 -1.809 RESID 58 (D): CA 54.240 54.240 56.023 -1.783 RESID 58 (D): CB 41.380 41.380 42.539 -1.159 RESID 58 (D): H 8.420 8.420 8.173 0.247 RESID 59 (S): N 117.270 117.270 117.388 -0.118 RESID 59 (S): HA 4.480 4.480 4.374 0.106 RESID 59 (S): C 174.918 174.918 176.151 -1.233 RESID 59 (S): CA 58.690 58.690 62.316 -3.626 RESID 59 (S): CB 63.700 63.700 63.525 0.175 RESID 59 (S): H 8.430 8.430 8.661 -0.231 RESID 60 (S): N 117.890 117.890 115.613 2.277 RESID 60 (S): HA 4.460 4.460 4.417 0.043 RESID 60 (S): C 174.868 174.868 174.521 0.347 RESID 60 (S): CA 59.070 59.070 58.287 0.783 RESID 60 (S): CB 63.800 63.800 61.803 1.997 RESID 60 (S): H 8.450 8.450 8.523 -0.073 RESID 61 (S): N 117.500 117.500 115.830 1.670 RESID 61 (S): HA 4.627 4.627 4.518 0.109 RESID 61 (S): C 174.819 174.819 176.204 -1.385 RESID 61 (S): CA 58.760 58.760 60.756 -1.996 RESID 61 (S): CB 63.670 63.670 63.926 -0.256 RESID 61 (S): H 8.280 8.280 7.972 0.308 RESID 62 (T): N 115.660 115.660 118.443 -2.783 RESID 62 (T): HA 4.382 4.382 4.228 0.154 RESID 62 (T): C 174.830 174.830 176.266 -1.436 RESID 62 (T): CA 62.000 62.000 65.073 -3.073 RESID 62 (T): CB 69.680 69.680 68.539 1.141 RESID 62 (T): H 8.160 8.160 7.714 0.446 RESID 63 (S): N 118.100 118.100 118.525 -0.425 RESID 63 (S): HA 4.453 4.453 4.194 0.259 RESID 63 (S): C 174.634 174.634 175.367 -0.733 RESID 63 (S): CA 58.590 58.590 61.120 -2.530 RESID 63 (S): CB 63.580 63.580 62.730 0.850 RESID 63 (S): H 8.290 8.290 8.156 0.134 RESID 64 (A): N 126.120 126.120 123.131 2.989 RESID 64 (A): HA 4.407 4.407 4.197 0.210 RESID 64 (A): C 178.376 178.376 178.385 -0.009 RESID 64 (A): CA 53.110 53.110 54.902 -1.792 RESID 64 (A): CB 19.350 19.350 18.483 0.868 RESID 64 (A): H 8.300 8.300 7.653 0.647 RESID 65 (T): N 112.880 112.880 111.720 1.160 RESID 65 (T): HA 4.288 4.288 4.117 0.171 RESID 65 (T): C 175.222 175.222 175.185 0.037 RESID 65 (T): CA 62.200 62.200 64.399 -2.199 RESID 65 (T): CB 70.040 70.040 68.675 1.365 RESID 65 (T): H 8.200 8.200 7.673 0.527 RESID 66 (Q): N 122.291 122.291 117.217 5.074 RESID 66 (Q): HA 4.100 4.100 4.454 -0.354 RESID 66 (Q): C 176.660 176.660 176.049 0.611 RESID 66 (Q): CA 57.275 57.275 56.263 1.012 RESID 66 (Q): CB 28.326 28.326 30.012 -1.686 RESID 66 (Q): H 8.418 8.418 7.551 0.867 RESID 67 (A): N 122.730 122.730 124.122 -1.392 RESID 67 (A): HA 4.052 4.052 4.395 -0.343 RESID 67 (A): C 179.462 179.462 179.454 0.008 RESID 67 (A): CA 54.071 54.071 53.446 0.625 RESID 67 (A): CB 18.405 18.405 19.409 -1.004 RESID 67 (A): H 8.284 8.284 8.361 -0.077 RESID 68 (E): N 119.592 119.592 119.735 -0.143 RESID 68 (E): HA 4.079 4.079 4.146 -0.067 RESID 68 (E): CA 57.847 57.847 58.403 -0.556 RESID 68 (E): CB 29.997 29.997 29.171 0.826 RESID 68 (E): H 8.078 8.078 8.112 -0.034 RESID 69 (K): N 121.015 121.015 120.145 0.870 RESID 69 (K): HA 4.004 4.004 4.046 -0.042 RESID 69 (K): C 177.871 177.871 178.750 -0.879 RESID 69 (K): CA 58.544 58.544 58.668 -0.124 RESID 69 (K): CB 32.503 32.503 32.100 0.403 RESID 69 (K): H 8.090 8.090 7.979 0.111 RESID 70 (E): N 118.996 118.996 116.908 2.088 RESID 70 (E): HA 4.029 4.029 4.014 0.015 RESID 70 (E): C 178.364 178.364 177.457 0.907 RESID 70 (E): CA 58.669 58.669 58.852 -0.183 RESID 70 (E): CB 29.550 29.550 29.582 -0.032 RESID 70 (E): H 8.251 8.251 7.654 0.597 RESID 71 (E): N 121.851 121.851 117.324 4.527 RESID 71 (E): HA 4.020 4.020 4.237 -0.217 RESID 71 (E): C 178.705 178.705 178.330 0.375 RESID 71 (E): CA 59.365 59.365 57.860 1.505 RESID 71 (E): CB 29.411 29.411 30.239 -0.828 RESID 71 (E): H 8.005 8.005 7.689 0.316 RESID 72 (V): N 120.572 120.572 121.168 -0.596 RESID 72 (V): HA 3.659 3.659 4.047 -0.388 RESID 72 (V): C 179.869 179.869 178.227 1.642 RESID 72 (V): CA 65.318 65.318 66.956 -1.637 RESID 72 (V): CB 32.241 32.241 31.750 0.491 RESID 72 (V): H 7.844 7.844 8.107 -0.263 RESID 73 (D): N 123.749 123.749 118.264 5.485 RESID 73 (D): HA 4.107 4.107 4.494 -0.387 RESID 73 (D): C 178.853 178.853 177.592 1.261 RESID 73 (D): CA 57.833 57.833 57.431 0.402 RESID 73 (D): CB 39.721 39.721 40.919 -1.198 RESID 73 (D): H 8.602 8.602 8.514 0.088 RESID 74 (S): N 115.484 115.484 111.505 3.979 RESID 74 (S): HA 4.308 4.308 4.616 -0.308 RESID 74 (S): C 173.357 173.357 174.803 -1.446 RESID 74 (S): CA 61.037 61.037 58.669 2.368 RESID 74 (S): CB 63.406 63.406 63.238 0.168 RESID 74 (S): H 8.098 8.098 7.429 0.669 RESID 75 (R): N 118.929 118.929 121.174 -2.245 RESID 75 (R): HA 4.698 4.698 4.556 0.142 RESID 75 (R): C 174.593 174.593 174.952 -0.359 RESID 75 (R): CA 55.882 55.882 54.609 1.273 RESID 75 (R): CB 30.665 30.665 30.347 0.318 RESID 75 (R): H 7.295 7.295 7.603 -0.308 RESID 76 (S): N 112.430 112.430 114.189 -1.759 RESID 76 (S): HA 6.060 6.060 5.345 0.715 RESID 76 (S): C 172.876 172.876 173.271 -0.395 RESID 76 (S): CA 57.140 57.140 56.333 0.807 RESID 76 (S): CB 66.790 66.790 66.738 0.052 RESID 76 (S): H 7.480 7.480 7.532 -0.052 RESID 77 (I): N 113.480 113.480 114.720 -1.240 RESID 77 (I): HA 5.040 5.040 4.970 0.070 RESID 77 (I): C 173.901 173.901 173.693 0.208 RESID 77 (I): CA 59.300 59.300 59.844 -0.544 RESID 77 (I): CB 41.100 41.100 41.264 -0.164 RESID 77 (I): H 8.910 8.910 8.568 0.342 RESID 78 (Y): N 123.410 123.410 126.295 -2.885 RESID 78 (Y): HA 5.288 5.288 4.802 0.486 RESID 78 (Y): C 173.904 173.904 174.139 -0.235 RESID 78 (Y): CA 56.100 56.100 57.440 -1.340 RESID 78 (Y): CB 41.270 41.270 39.836 1.434 RESID 78 (Y): H 9.200 9.200 9.267 -0.067 RESID 79 (V): N 127.570 127.570 129.772 -2.202 RESID 79 (V): HA 4.903 4.903 4.708 0.195 RESID 79 (V): C 174.037 174.037 175.161 -1.124 RESID 79 (V): CA 60.220 60.220 61.472 -1.252 RESID 79 (V): CB 33.800 33.800 32.008 1.792 RESID 79 (V): H 9.020 9.020 8.073 0.947 RESID 80 (G): N 112.870 112.870 113.447 -0.577 RESID 80 (G): C 173.042 173.042 173.034 0.008 RESID 80 (G): CA 43.730 43.730 42.851 0.879 RESID 80 (G): H 9.660 9.660 9.147 0.513 RESID 81 (N): N 116.490 116.490 115.306 1.184 RESID 81 (N): HA 4.187 4.187 4.388 -0.201 RESID 81 (N): C 173.561 173.561 174.558 -0.997 RESID 81 (N): CA 53.290 53.290 54.080 -0.789 RESID 81 (N): CB 37.640 37.640 37.711 -0.071 RESID 81 (N): H 7.910 7.910 8.823 -0.913 RESID 82 (V): N 116.730 116.730 115.646 1.084 RESID 82 (V): HA 3.415 3.415 4.034 -0.619 RESID 82 (V): C 176.957 176.957 175.738 1.219 RESID 82 (V): CA 61.610 61.610 61.792 -0.182 RESID 82 (V): CB 31.660 31.660 32.505 -0.845 RESID 82 (V): H 7.340 7.340 7.911 -0.571 RESID 83 (D): N 130.560 130.560 121.216 9.344 RESID 83 (D): HA 5.600 5.600 4.479 1.121 RESID 83 (D): CA 55.780 55.780 53.594 2.186 RESID 83 (D): CB 44.330 44.330 42.075 2.255 RESID 83 (D): H 8.870 8.870 8.442 0.428 RESID 84 (Y): N 125.410 125.410 121.799 3.611 RESID 84 (Y): HA 4.389 4.389 4.313 0.076 RESID 84 (Y): C 176.793 176.793 174.799 1.994 RESID 84 (Y): CA 58.920 58.920 59.251 -0.331 RESID 84 (Y): CB 37.110 37.110 38.224 -1.114 RESID 84 (Y): H 8.160 8.160 8.234 -0.074 RESID 85 (A): N 120.500 120.500 119.661 0.839 RESID 85 (A): HA 4.258 4.258 4.363 -0.105 RESID 85 (A): C 178.380 178.380 177.127 1.253 RESID 85 (A): CA 52.010 52.010 50.666 1.344 RESID 85 (A): CB 19.060 19.060 18.096 0.964 RESID 85 (A): H 8.770 8.770 7.669 1.101 RESID 86 (C): N 117.350 117.350 118.667 -1.317 RESID 86 (C): HA 4.340 4.340 4.590 -0.250 RESID 86 (C): C 174.871 174.871 174.850 0.021 RESID 86 (C): CA 60.640 60.640 58.558 2.082 RESID 86 (C): CB 27.700 27.700 28.651 -0.951 RESID 86 (C): H 7.610 7.610 7.318 0.292 RESID 87 (T): N 114.580 114.580 116.840 -2.260 RESID 87 (T): HA 4.811 4.811 4.695 0.116 RESID 87 (T): C 174.044 174.044 173.578 0.466 RESID 87 (T): CA 58.900 58.900 59.054 -0.154 RESID 87 (T): CB 68.920 68.920 69.201 -0.281 RESID 87 (T): H 8.170 8.170 9.320 -1.150 RESID 88 (P): HA 3.990 3.990 4.118 -0.128 RESID 88 (P): CA 65.876 65.876 65.483 0.394 RESID 88 (P): CB 31.403 31.403 31.938 -0.534 RESID 89 (E): N 116.830 116.830 117.913 -1.083 RESID 89 (E): HA 4.014 4.014 3.985 0.029 RESID 89 (E): C 178.625 178.625 178.686 -0.061 RESID 89 (E): CA 60.750 60.750 60.441 0.309 RESID 89 (E): CB 28.880 28.880 29.014 -0.134 RESID 89 (E): H 8.730 8.730 9.006 -0.276 RESID 90 (E): N 121.420 121.420 119.442 1.978 RESID 90 (E): HA 4.007 4.007 4.034 -0.027 RESID 90 (E): C 179.643 179.643 178.819 0.824 RESID 90 (E): CA 59.460 59.460 58.799 0.661 RESID 90 (E): CB 31.050 31.050 29.212 1.838 RESID 90 (E): H 7.910 7.910 8.072 -0.162 RESID 91 (V): N 119.490 119.490 120.788 -1.298 RESID 91 (V): HA 3.583 3.583 3.265 0.318 RESID 91 (V): C 177.513 177.513 177.570 -0.057 RESID 91 (V): CA 66.740 66.740 65.999 0.741 RESID 91 (V): CB 31.280 31.280 31.786 -0.506 RESID 91 (V): H 7.580 7.580 7.210 0.370 RESID 92 (Q): N 119.870 119.870 118.716 1.154 RESID 92 (Q): HA 3.696 3.696 3.971 -0.275 RESID 92 (Q): C 177.791 177.791 178.186 -0.395 RESID 92 (Q): CA 60.560 60.560 58.666 1.894 RESID 92 (Q): CB 27.620 27.620 28.114 -0.494 RESID 92 (Q): H 8.750 8.750 8.296 0.454 RESID 93 (Q): N 116.050 116.050 117.449 -1.399 RESID 93 (Q): HA 4.005 4.005 4.266 -0.261 RESID 93 (Q): C 177.995 177.995 177.575 0.420 RESID 93 (Q): CA 58.650 58.650 57.536 1.114 RESID 93 (Q): CB 28.290 28.290 28.506 -0.216 RESID 93 (Q): H 8.370 8.370 8.175 0.195 RESID 94 (H): N 119.340 119.340 119.874 -0.534 RESID 94 (H): HA 4.046 4.046 4.265 -0.219 RESID 94 (H): C 176.123 176.123 177.135 -1.012 RESID 94 (H): CA 59.600 59.600 59.096 0.504 RESID 94 (H): CB 32.070 32.070 30.006 2.064 RESID 94 (H): H 7.720 7.720 7.325 0.395 RESID 95 (F): HA 4.550 4.550 4.801 -0.251 RESID 95 (F): CA 58.862 58.862 56.446 2.416 RESID 95 (F): CB 40.836 40.836 38.051 2.785 RESID 96 (Q): N 120.730 120.730 120.548 0.182 RESID 96 (Q): HA 4.162 4.162 4.371 -0.209 RESID 96 (Q): C 176.205 176.205 177.311 -1.106 RESID 96 (Q): CA 58.720 58.720 58.599 0.121 RESID 96 (Q): CB 27.910 27.910 28.273 -0.363 RESID 96 (Q): H 7.800 7.800 7.564 0.236 RESID 97 (S): N 113.500 113.500 114.377 -0.877 RESID 97 (S): HA 4.318 4.318 4.291 0.027 RESID 97 (S): C 175.901 175.901 175.155 0.746 RESID 97 (S): CA 59.720 59.720 60.568 -0.848 RESID 97 (S): CB 62.380 62.380 62.928 -0.548 RESID 97 (S): H 8.380 8.380 8.149 0.231 RESID 98 (C): N 119.480 119.480 117.827 1.653 RESID 98 (C): HA 4.076 4.076 4.460 -0.384 RESID 98 (C): C 173.946 173.946 174.539 -0.593 RESID 98 (C): CA 61.130 61.130 59.946 1.184 RESID 98 (C): CB 28.890 28.890 29.524 -0.634 RESID 98 (C): H 8.180 8.180 7.886 0.294 RESID 99 (G): N 104.740 104.740 107.122 -2.382 RESID 99 (G): C 170.284 170.284 172.237 -1.953 RESID 99 (G): CA 44.340 44.340 44.544 -0.204 RESID 99 (G): H 7.370 7.370 8.153 -0.783 RESID 100 (T): N 118.030 118.030 118.128 -0.098 RESID 100 (T): HA 4.276 4.276 3.901 0.375 RESID 100 (T): C 175.012 175.012 173.831 1.181 RESID 100 (T): CA 63.640 63.640 62.607 1.033 RESID 100 (T): CB 68.070 68.070 69.018 -0.948 RESID 100 (T): H 10.040 10.040 8.014 2.026 RESID 101 (V): N 130.480 130.480 123.863 6.617 RESID 101 (V): HA 3.740 3.740 4.199 -0.459 RESID 101 (V): C 175.150 175.150 174.928 0.222 RESID 101 (V): CA 63.410 63.410 60.052 3.358 RESID 101 (V): CB 32.480 32.480 33.916 -1.436 RESID 101 (V): H 9.160 9.160 7.931 1.230 RESID 102 (N): N 127.580 127.580 128.855 -1.275 RESID 102 (N): HA 4.781 4.781 4.949 -0.168 RESID 102 (N): C 174.958 174.958 174.773 0.185 RESID 102 (N): CA 53.820 53.820 54.203 -0.383 RESID 102 (N): CB 40.800 40.800 40.444 0.356 RESID 102 (N): H 9.510 9.510 9.434 0.076 RESID 103 (R): N 115.420 115.420 116.602 -1.182 RESID 103 (R): HA 4.424 4.424 4.504 -0.080 RESID 103 (R): C 173.481 173.481 173.296 0.185 RESID 103 (R): CA 56.220 56.220 55.128 1.092 RESID 103 (R): CB 33.790 33.790 34.336 -0.546 RESID 103 (R): H 7.460 7.460 7.663 -0.203 RESID 104 (V): N 125.340 125.340 121.273 4.067 RESID 104 (V): HA 4.623 4.623 4.912 -0.289 RESID 104 (V): C 174.574 174.574 174.303 0.271 RESID 104 (V): CA 61.340 61.340 60.662 0.678 RESID 104 (V): CB 34.240 34.240 35.847 -1.607 RESID 104 (V): H 8.680 8.680 8.402 0.278 RESID 105 (T): N 123.560 123.560 124.386 -0.826 RESID 105 (T): HA 4.505 4.505 4.572 -0.067 RESID 105 (T): C 173.548 173.548 172.425 1.123 RESID 105 (T): CA 61.250 61.250 61.135 0.115 RESID 105 (T): CB 70.950 70.950 70.866 0.084 RESID 105 (T): H 8.950 8.950 7.644 1.306 RESID 106 (I): N 128.490 128.490 126.059 2.431 RESID 106 (I): HA 4.113 4.113 4.753 -0.639 RESID 106 (I): C 175.683 175.683 173.936 1.747 RESID 106 (I): CA 61.250 61.250 58.922 2.328 RESID 106 (I): CB 37.080 37.080 40.703 -3.623 RESID 106 (I): H 9.090 9.090 8.346 0.744 RESID 107 (L): N 129.960 129.960 129.605 0.355 RESID 107 (L): HA 4.371 4.371 4.878 -0.507 RESID 107 (L): C 176.597 176.597 174.826 1.771 RESID 107 (L): CA 54.764 54.764 54.170 0.594 RESID 107 (L): CB 41.380 41.380 46.465 -5.085 RESID 107 (L): H 8.100 8.100 9.091 -0.991 RESID 108 (T): N 120.520 120.520 118.481 2.039 RESID 108 (T): HA 5.052 5.052 4.480 0.572 RESID 108 (T): C 174.742 174.742 173.456 1.286 RESID 108 (T): CA 59.150 59.150 61.555 -2.405 RESID 108 (T): CB 72.610 72.610 69.429 3.181 RESID 108 (T): H 8.770 8.770 8.285 0.485 RESID 109 (D): N 120.490 120.490 125.151 -4.661 RESID 109 (D): HA 4.699 4.699 4.688 0.011 RESID 109 (D): C 178.486 178.486 175.829 2.657 RESID 109 (D): CA 52.180 52.180 53.779 -1.599 RESID 109 (D): CB 41.900 41.900 42.089 -0.189 RESID 109 (D): H 8.780 8.780 8.751 0.029 RESID 110 (K): HA 4.046 4.046 4.570 -0.524 RESID 110 (K): CA 58.126 58.126 55.171 2.955 RESID 110 (K): CB 31.111 31.111 31.658 -0.547 RESID 111 (F): N 119.280 119.280 120.484 -1.204 RESID 111 (F): HA 4.739 4.739 4.629 0.110 RESID 111 (F): C 176.204 176.204 176.205 -0.001 RESID 111 (F): CA 57.000 57.000 58.471 -1.471 RESID 111 (F): CB 38.870 38.870 40.183 -1.313 RESID 111 (F): H 8.140 8.140 8.815 -0.675 RESID 112 (G): N 108.500 108.500 107.848 0.652 RESID 112 (G): C 174.044 174.044 173.948 0.096 RESID 112 (G): CA 45.310 45.310 44.771 0.539 RESID 112 (G): H 8.160 8.160 7.889 0.271 RESID 113 (Q): N 121.800 121.800 120.601 1.199 RESID 113 (Q): HA 4.657 4.657 4.712 -0.055 RESID 113 (Q): C 173.975 173.975 173.639 0.336 RESID 113 (Q): CA 52.860 52.860 53.580 -0.720 RESID 113 (Q): CB 28.210 28.210 29.157 -0.947 RESID 113 (Q): H 8.550 8.550 8.640 -0.090 RESID 114 (P): HA 4.375 4.375 4.438 -0.063 RESID 114 (P): CA 63.139 63.139 63.417 -0.278 RESID 114 (P): CB 32.503 32.503 31.913 0.590 RESID 115 (K): N 118.340 118.340 124.455 -6.115 RESID 115 (K): HA 4.476 4.476 4.283 0.193 RESID 115 (K): C 176.793 176.793 178.034 -1.241 RESID 115 (K): CA 56.210 56.210 56.632 -0.422 RESID 115 (K): CB 34.450 34.450 33.242 1.208 RESID 115 (K): H 8.230 8.230 8.181 0.049 RESID 116 (G): N 108.590 108.590 106.510 2.080 RESID 116 (G): C 173.334 173.334 174.951 -1.617 RESID 116 (G): CA 45.450 45.450 44.776 0.674 RESID 116 (G): H 8.970 8.970 8.683 0.287 RESID 117 (F): N 115.720 115.720 123.207 -7.487 RESID 117 (F): HA 5.602 5.602 4.355 1.247 RESID 117 (F): C 173.203 173.203 173.321 -0.118 RESID 117 (F): CA 55.280 55.280 57.303 -2.023 RESID 117 (F): CB 44.290 44.290 38.842 5.448 RESID 117 (F): H 7.390 7.390 7.623 -0.233 RESID 118 (A): N 120.800 120.800 128.849 -8.049 RESID 118 (A): HA 5.216 5.216 5.046 0.170 RESID 118 (A): C 175.150 175.150 174.780 0.370 RESID 118 (A): CA 50.100 50.100 50.568 -0.468 RESID 118 (A): CB 23.490 23.490 22.818 0.672 RESID 118 (A): H 9.290 9.290 7.824 1.466 RESID 119 (Y): N 116.410 116.410 114.106 2.304 RESID 119 (Y): HA 5.929 5.929 5.254 0.675 RESID 119 (Y): C 176.163 176.163 173.235 2.928 RESID 119 (Y): CA 54.730 54.730 56.543 -1.813 RESID 119 (Y): CB 40.530 40.530 40.692 -0.162 RESID 119 (Y): H 8.690 8.690 7.868 0.822 RESID 120 (V): N 122.040 122.040 118.225 3.815 RESID 120 (V): HA 4.313 4.313 5.099 -0.786 RESID 120 (V): C 172.571 172.571 174.904 -2.333 RESID 120 (V): CA 61.570 61.570 59.463 2.107 RESID 120 (V): CB 33.090 33.090 34.677 -1.587 RESID 120 (V): H 8.180 8.180 8.151 0.029 RESID 121 (E): N 127.660 127.660 120.648 7.012 RESID 121 (E): HA 4.756 4.756 5.019 -0.263 RESID 121 (E): C 175.608 175.608 174.646 0.962 RESID 121 (E): CA 54.320 54.320 54.308 0.012 RESID 121 (E): CB 32.770 32.770 33.642 -0.873 RESID 121 (E): H 8.540 8.540 8.614 -0.074 RESID 122 (F): N 127.040 127.040 118.934 8.106 RESID 122 (F): HA 5.243 5.243 4.807 0.436 RESID 122 (F): C 175.428 175.428 174.478 0.950 RESID 122 (F): CA 56.960 56.960 56.659 0.301 RESID 122 (F): CB 41.970 41.970 42.553 -0.583 RESID 122 (F): H 9.140 9.140 8.247 0.893 RESID 123 (V): N 119.520 119.520 120.752 -1.232 RESID 123 (V): HA 3.707 3.707 3.867 -0.160 RESID 123 (V): C 176.096 176.096 175.587 0.509 RESID 123 (V): CA 65.913 65.913 64.547 1.366 RESID 123 (V): CB 33.312 33.312 31.496 1.816 RESID 123 (V): H 8.460 8.460 7.082 1.378 RESID 124 (E): N 117.650 117.650 118.390 -0.740 RESID 124 (E): HA 4.547 4.547 4.428 0.119 RESID 124 (E): C 177.173 177.173 177.844 -0.671 RESID 124 (E): CA 55.740 55.740 56.287 -0.547 RESID 124 (E): CB 30.290 30.290 30.253 0.037 RESID 124 (E): H 8.820 8.820 7.790 1.030 RESID 125 (I): N 122.410 122.410 124.663 -2.253 RESID 125 (I): HA 3.887 3.887 3.848 0.039 RESID 125 (I): C 178.479 178.479 177.324 1.155 RESID 125 (I): CA 64.710 64.710 65.354 -0.644 RESID 125 (I): CB 38.530 38.530 38.222 0.308 RESID 125 (I): H 8.640 8.640 8.527 0.113 RESID 126 (D): N 119.400 119.400 120.859 -1.459 RESID 126 (D): HA 4.313 4.313 4.338 -0.025 RESID 126 (D): C 176.586 176.586 177.793 -1.207 RESID 126 (D): CA 56.070 56.070 58.067 -1.997 RESID 126 (D): CB 40.120 40.120 40.755 -0.635 RESID 126 (D): H 8.490 8.490 8.397 0.093 RESID 127 (A): N 119.890 119.890 121.838 -1.948 RESID 127 (A): HA 3.807 3.807 4.086 -0.279 RESID 127 (A): C 179.181 179.181 179.789 -0.608 RESID 127 (A): CA 54.610 54.610 54.969 -0.359 RESID 127 (A): CB 20.110 20.110 18.480 1.630 RESID 127 (A): H 7.240 7.240 8.114 -0.874 RESID 128 (V): N 116.730 116.730 119.037 -2.307 RESID 128 (V): HA 3.142 3.142 3.696 -0.554 RESID 128 (V): C 176.945 176.945 177.327 -0.382 RESID 128 (V): CA 66.930 66.930 65.162 1.768 RESID 128 (V): CB 31.670 31.670 31.772 -0.102 RESID 128 (V): H 7.340 7.340 7.604 -0.264 RESID 129 (Q): N 115.050 115.050 119.704 -4.654 RESID 129 (Q): HA 3.941 3.941 3.993 -0.052 RESID 129 (Q): C 178.764 178.764 178.337 0.427 RESID 129 (Q): CA 58.560 58.560 59.469 -0.909 RESID 129 (Q): CB 27.920 27.920 28.437 -0.517 RESID 129 (Q): H 7.280 7.280 8.616 -1.336 RESID 130 (N): N 116.050 116.050 117.242 -1.192 RESID 130 (N): HA 4.450 4.450 4.588 -0.138 RESID 130 (N): C 177.652 177.652 177.148 0.504 RESID 130 (N): CA 55.400 55.400 55.833 -0.433 RESID 130 (N): CB 37.370 37.370 38.888 -1.518 RESID 130 (N): H 7.000 7.000 7.831 -0.831 RESID 131 (A): N 124.180 124.180 123.686 0.494 RESID 131 (A): HA 4.288 4.288 4.140 0.148 RESID 131 (A): C 180.149 180.149 179.376 0.773 RESID 131 (A): CA 55.300 55.300 54.693 0.607 RESID 131 (A): CB 19.400 19.400 18.828 0.571 RESID 131 (A): H 8.340 8.340 7.602 0.738 RESID 132 (L): N 117.570 117.570 115.841 1.729 RESID 132 (L): HA 3.929 3.929 4.097 -0.168 RESID 132 (L): C 180.273 180.273 177.827 2.446 RESID 132 (L): CA 57.940 57.940 56.979 0.961 RESID 132 (L): CB 40.600 40.600 41.597 -0.997 RESID 132 (L): H 8.080 8.080 8.140 -0.060 RESID 133 (L): N 117.250 117.250 119.419 -2.169 RESID 133 (L): HA 4.347 4.347 4.271 0.076 RESID 133 (L): C 177.652 177.652 177.020 0.632 RESID 133 (L): CA 56.130 56.130 56.840 -0.710 RESID 133 (L): CB 40.630 40.630 43.351 -2.721 RESID 133 (L): H 7.250 7.250 7.171 0.079 RESID 134 (L): N 117.420 117.420 118.937 -1.517 RESID 134 (L): HA 4.509 4.509 4.541 -0.032 RESID 134 (L): C 177.787 177.787 175.187 2.600 RESID 134 (L): CA 54.430 54.430 54.446 -0.016 RESID 134 (L): CB 44.540 44.540 41.276 3.264 RESID 134 (L): H 8.000 8.000 8.383 -0.383 RESID 135 (N): N 120.280 120.280 121.693 -1.413 RESID 135 (N): HA 4.344 4.344 4.755 -0.411 RESID 135 (N): C 174.454 174.454 174.238 0.216 RESID 135 (N): CA 56.680 56.680 53.274 3.406 RESID 135 (N): CB 39.440 39.440 41.053 -1.613 RESID 135 (N): H 7.520 7.520 8.589 -1.069 RESID 136 (E): N 118.740 118.740 121.708 -2.968 RESID 136 (E): HA 4.015 4.015 4.263 -0.248 RESID 136 (E): C 175.964 175.964 175.981 -0.017 RESID 136 (E): CA 59.150 59.150 57.373 1.777 RESID 136 (E): CB 29.163 29.163 28.730 0.433 RESID 136 (E): H 8.660 8.660 8.459 0.201 RESID 137 (T): N 108.510 108.510 119.246 -10.736 RESID 137 (T): HA 4.508 4.508 4.495 0.013 RESID 137 (T): C 173.064 173.064 173.791 -0.727 RESID 137 (T): CA 61.590 61.590 62.814 -1.224 RESID 137 (T): CB 71.590 71.590 70.946 0.644 RESID 137 (T): H 7.530 7.530 8.324 -0.794 RESID 138 (E): N 119.500 119.500 122.101 -2.601 RESID 138 (E): HA 4.876 4.876 4.860 0.016 RESID 138 (E): C 175.568 175.568 174.356 1.212 RESID 138 (E): CA 55.800 55.800 56.112 -0.312 RESID 138 (E): CB 31.960 31.960 32.349 -0.389 RESID 138 (E): H 8.400 8.400 8.369 0.031 RESID 139 (L): N 124.350 124.350 125.411 -1.061 RESID 139 (L): HA 4.475 4.475 4.618 -0.143 RESID 139 (L): C 176.818 176.818 175.984 0.834 RESID 139 (L): CA 54.020 54.020 54.415 -0.395 RESID 139 (L): CB 44.650 44.650 44.027 0.623 RESID 139 (L): H 8.640 8.640 9.137 -0.497 RESID 140 (H): N 131.790 131.790 125.067 6.723 RESID 140 (H): HA 4.569 4.569 4.160 0.409 RESID 140 (H): C 176.532 176.532 175.379 1.153 RESID 140 (H): CA 56.379 56.379 56.913 -0.533 RESID 140 (H): CB 28.840 28.840 29.084 -0.244 RESID 140 (H): H 9.990 9.990 9.135 0.855 RESID 141 (G): N 102.360 102.360 103.308 -0.948 RESID 141 (G): C 173.520 173.520 174.172 -0.652 RESID 141 (G): CA 45.460 45.460 45.189 0.271 RESID 141 (G): H 8.810 8.810 8.916 -0.106 RESID 142 (R): N 118.870 118.870 119.390 -0.520 RESID 142 (R): HA 4.592 4.592 4.672 -0.080 RESID 142 (R): C 174.454 174.454 174.699 -0.245 RESID 142 (R): CA 54.160 54.160 54.083 0.077 RESID 142 (R): CB 33.620 33.620 32.764 0.856 RESID 142 (R): H 7.450 7.450 8.034 -0.584 RESID 143 (Q): N 119.460 119.460 121.272 -1.812 RESID 143 (Q): HA 4.341 4.341 4.617 -0.276 RESID 143 (Q): C 175.864 175.864 174.447 1.417 RESID 143 (Q): CA 55.288 55.288 54.551 0.737 RESID 143 (Q): CB 29.500 29.500 29.548 -0.048 RESID 143 (Q): H 8.480 8.480 8.578 -0.098 RESID 144 (L): N 126.570 126.570 121.757 4.813 RESID 144 (L): HA 4.499 4.499 5.199 -0.700 RESID 144 (L): C 177.321 177.321 176.455 0.866 RESID 144 (L): CA 54.785 54.785 52.605 2.180 RESID 144 (L): CB 44.220 44.220 43.860 0.360 RESID 144 (L): H 9.120 9.120 8.396 0.724 RESID 145 (K): N 121.040 121.040 120.980 0.060 RESID 145 (K): HA 5.189 5.189 4.755 0.434 RESID 145 (K): C 177.374 177.374 174.762 2.612 RESID 145 (K): CA 53.810 53.810 54.991 -1.181 RESID 145 (K): CB 33.710 33.710 34.907 -1.197 RESID 145 (K): H 7.770 7.770 8.900 -1.130 RESID 146 (V): N 125.710 125.710 128.398 -2.688 RESID 146 (V): HA 4.966 4.966 5.415 -0.449 RESID 146 (V): C 174.315 174.315 175.417 -1.102 RESID 146 (V): CA 61.830 61.830 60.959 0.871 RESID 146 (V): CB 34.760 34.760 34.482 0.278 RESID 146 (V): H 9.150 9.150 9.445 -0.295 RESID 147 (S): N 120.350 120.350 120.644 -0.294 RESID 147 (S): HA 4.785 4.785 4.777 0.008 RESID 147 (S): C 172.875 172.875 173.760 -0.885 RESID 147 (S): CA 56.820 56.820 56.755 0.065 RESID 147 (S): CB 66.290 66.290 66.673 -0.383 RESID 147 (S): H 9.010 9.010 8.853 0.157 RESID 148 (A): N 124.950 124.950 126.732 -1.782 RESID 148 (A): HA 4.380 4.380 4.241 0.139 RESID 148 (A): C 177.449 177.449 177.827 -0.378 RESID 148 (A): CA 53.030 53.030 52.597 0.433 RESID 148 (A): CB 18.838 18.838 19.151 -0.313 RESID 148 (A): H 9.000 9.000 8.666 0.334 RESID 149 (K): N 123.420 123.420 126.891 -3.471 RESID 149 (K): HA 4.066 4.066 4.254 -0.188 RESID 149 (K): C 175.910 175.910 175.452 0.458 RESID 149 (K): CA 58.420 58.420 55.316 3.104 RESID 149 (K): CB 33.723 33.723 32.412 1.311 RESID 149 (K): H 8.200 8.200 8.545 -0.345 RESID 150 (R): N 120.500 120.500 126.226 -5.726 RESID 150 (R): HA 4.313 4.313 4.398 -0.085 RESID 150 (R): C 175.579 175.579 175.839 -0.260 RESID 150 (R): CA 55.640 55.640 55.000 0.640 RESID 150 (R): CB 30.980 30.980 29.130 1.850 RESID 150 (R): H 8.360 8.360 7.772 0.588 RESID 151 (T): N 116.330 116.330 121.117 -4.787 RESID 151 (T): HA 4.239 4.239 4.286 -0.047 RESID 151 (T): C 173.848 173.848 173.834 0.014 RESID 151 (T): CA 61.780 61.780 62.374 -0.594 RESID 151 (T): CB 69.350 69.350 69.384 -0.034 RESID 151 (T): H 8.100 8.100 8.153 -0.053 RESID 152 (N): N 121.180 121.180 124.688 -3.508 RESID 152 (N): HA 4.640 4.640 4.788 -0.148 RESID 152 (N): C 174.129 174.129 174.384 -0.255 RESID 152 (N): CA 53.150 53.150 52.541 0.609 RESID 152 (N): CB 38.890 38.890 40.605 -1.715 RESID 152 (N): H 8.360 8.360 8.283 0.077 RESID 153 (I): N 122.730 122.730 119.474 3.256 RESID 153 (I): HA 4.390 4.390 4.576 -0.186 RESID 153 (I): C 174.354 174.354 175.071 -0.717 RESID 153 (I): CA 58.720 58.720 59.367 -0.647 RESID 153 (I): CB 38.890 38.890 37.920 0.970 RESID 153 (I): H 8.030 8.030 8.359 -0.329 N HA C CA CB H RESID 42 (L): -0.924 -0.111 1.515 0.608 1.127 0.015 RESID 43 (R): -3.467 -0.134 1.360 4.063 -0.269 0.010 RESID 45 (M): 3.656 -0.261 ----- -0.589 -2.836 0.428 RESID 46 (Q): 1.356 0.270 ----- -2.760 0.756 -0.054 RESID 47 (A): 0.754 0.101 -0.668 -0.849 1.073 0.193 RESID 48 (K): 0.256 -0.137 ----- -0.692 -0.399 0.501 RESID 49 (V): 0.464 0.411 ----- -2.775 0.647 0.392 RESID 50 (E): 1.396 0.270 -0.680 -2.205 1.535 0.551 RESID 51 (K): 4.212 -0.239 -0.972 -0.821 -4.187 0.198 RESID 52 (E): 1.358 0.141 -2.407 -0.964 1.058 0.137 RESID 53 (M): 3.714 -0.107 -1.595 -2.546 1.314 0.380 RESID 54 (G): 3.443 ----- 0.118 0.404 ----- 0.566 RESID 55 (A): -0.492 -0.441 0.067 1.366 -0.013 0.325 RESID 56 (V): 1.184 0.312 1.547 -2.433 1.437 0.568 RESID 57 (Q): 7.751 0.154 -1.750 -2.244 2.078 -0.023 RESID 58 (D): 2.107 -0.546 -1.809 -1.783 -1.159 0.247 RESID 59 (S): -0.118 0.106 -1.233 -3.626 0.175 -0.231 RESID 60 (S): 2.277 0.043 0.347 0.783 1.997 -0.073 RESID 61 (S): 1.670 0.109 -1.385 -1.996 -0.256 0.308 RESID 62 (T): -2.783 0.154 -1.436 -3.073 1.141 0.446 RESID 63 (S): -0.425 0.259 -0.733 -2.530 0.850 0.134 RESID 64 (A): 2.989 0.210 -0.009 -1.792 0.868 0.647 RESID 65 (T): 1.160 0.171 0.037 -2.199 1.365 0.527 RESID 66 (Q): 5.074 -0.354 0.611 1.012 -1.686 0.867 RESID 67 (A): -1.392 -0.343 0.008 0.625 -1.004 -0.077 RESID 68 (E): -0.143 -0.067 ----- -0.556 0.826 -0.034 RESID 69 (K): 0.870 -0.042 -0.879 -0.124 0.403 0.111 RESID 70 (E): 2.088 0.015 0.907 -0.183 -0.032 0.597 RESID 71 (E): 4.527 -0.217 0.375 1.505 -0.828 0.316 RESID 72 (V): -0.596 -0.388 1.642 -1.637 0.491 -0.263 RESID 73 (D): 5.485 -0.387 1.261 0.402 -1.198 0.088 RESID 74 (S): 3.979 -0.308 -1.446 2.368 0.168 0.669 RESID 75 (R): -2.245 0.142 -0.359 1.273 0.318 -0.308 RESID 76 (S): -1.759 0.715 -0.395 0.807 0.052 -0.052 RESID 77 (I): -1.240 0.070 0.208 -0.544 -0.164 0.342 RESID 78 (Y): -2.885 0.486 -0.235 -1.340 1.434 -0.067 RESID 79 (V): -2.202 0.195 -1.124 -1.252 1.792 0.947 RESID 80 (G): -0.577 ----- 0.008 0.879 ----- 0.513 RESID 81 (N): 1.184 -0.201 -0.997 -0.789 -0.071 -0.913 RESID 82 (V): 1.084 -0.619 1.219 -0.182 -0.845 -0.571 RESID 83 (D): 9.344 1.121 ----- 2.186 2.255 0.428 RESID 84 (Y): 3.611 0.076 1.994 -0.331 -1.114 -0.074 RESID 85 (A): 0.839 -0.105 1.253 1.344 0.964 1.101 RESID 86 (C): -1.317 -0.250 0.021 2.082 -0.951 0.292 RESID 87 (T): -2.260 0.116 0.466 -0.154 -0.281 -1.150 RESID 88 (P): ----- -0.128 ----- 0.394 -0.534 ----- RESID 89 (E): -1.083 0.029 -0.061 0.309 -0.134 -0.276 RESID 90 (E): 1.978 -0.027 0.824 0.661 1.838 -0.162 RESID 91 (V): -1.298 0.318 -0.057 0.741 -0.506 0.370 RESID 92 (Q): 1.154 -0.275 -0.395 1.894 -0.494 0.454 RESID 93 (Q): -1.399 -0.261 0.420 1.114 -0.216 0.195 RESID 94 (H): -0.534 -0.219 -1.012 0.504 2.064 0.395 RESID 95 (F): ----- -0.251 ----- 2.416 2.785 ----- RESID 96 (Q): 0.182 -0.209 -1.106 0.121 -0.363 0.236 RESID 97 (S): -0.877 0.027 0.746 -0.848 -0.548 0.231 RESID 98 (C): 1.653 -0.384 -0.593 1.184 -0.634 0.294 RESID 99 (G): -2.382 ----- -1.953 -0.204 ----- -0.783 RESID 100 (T): -0.098 0.375 1.181 1.033 -0.948 2.026 RESID 101 (V): 6.617 -0.459 0.222 3.358 -1.436 1.230 RESID 102 (N): -1.275 -0.168 0.185 -0.383 0.356 0.076 RESID 103 (R): -1.182 -0.080 0.185 1.092 -0.546 -0.203 RESID 104 (V): 4.067 -0.289 0.271 0.678 -1.607 0.278 RESID 105 (T): -0.826 -0.067 1.123 0.115 0.084 1.306 RESID 106 (I): 2.431 -0.639 1.747 2.328 -3.623 0.744 RESID 107 (L): 0.355 -0.507 1.771 0.594 -5.085 -0.991 RESID 108 (T): 2.039 0.572 1.286 -2.405 3.181 0.485 RESID 109 (D): -4.661 0.011 2.657 -1.599 -0.189 0.029 RESID 110 (K): ----- -0.524 ----- 2.955 -0.547 ----- RESID 111 (F): -1.204 0.110 -0.001 -1.471 -1.313 -0.675 RESID 112 (G): 0.652 ----- 0.096 0.539 ----- 0.271 RESID 113 (Q): 1.199 -0.055 0.336 -0.720 -0.947 -0.090 RESID 114 (P): ----- -0.063 ----- -0.278 0.590 ----- RESID 115 (K): -6.115 0.193 -1.241 -0.422 1.208 0.049 RESID 116 (G): 2.080 ----- -1.617 0.674 ----- 0.287 RESID 117 (F): -7.487 1.247 -0.118 -2.023 5.448 -0.233 RESID 118 (A): -8.049 0.170 0.370 -0.468 0.672 1.466 RESID 119 (Y): 2.304 0.675 2.928 -1.813 -0.162 0.822 RESID 120 (V): 3.815 -0.786 -2.333 2.107 -1.587 0.029 RESID 121 (E): 7.012 -0.263 0.962 0.012 -0.873 -0.074 RESID 122 (F): 8.106 0.436 0.950 0.301 -0.583 0.893 RESID 123 (V): -1.232 -0.160 0.509 1.366 1.816 1.378 RESID 124 (E): -0.740 0.119 -0.671 -0.547 0.037 1.030 RESID 125 (I): -2.253 0.039 1.155 -0.644 0.308 0.113 RESID 126 (D): -1.459 -0.025 -1.207 -1.997 -0.635 0.093 RESID 127 (A): -1.948 -0.279 -0.608 -0.359 1.630 -0.874 RESID 128 (V): -2.307 -0.554 -0.382 1.768 -0.102 -0.264 RESID 129 (Q): -4.654 -0.052 0.427 -0.909 -0.517 -1.336 RESID 130 (N): -1.192 -0.138 0.504 -0.433 -1.518 -0.831 RESID 131 (A): 0.494 0.148 0.773 0.607 0.571 0.738 RESID 132 (L): 1.729 -0.168 2.446 0.961 -0.997 -0.060 RESID 133 (L): -2.169 0.076 0.632 -0.710 -2.721 0.079 RESID 134 (L): -1.517 -0.032 2.600 -0.016 3.264 -0.383 RESID 135 (N): -1.413 -0.411 0.216 3.406 -1.613 -1.069 RESID 136 (E): -2.968 -0.248 -0.017 1.777 0.433 0.201 RESID 137 (T): -10.736 0.013 -0.727 -1.224 0.644 -0.794 RESID 138 (E): -2.601 0.016 1.212 -0.312 -0.389 0.031 RESID 139 (L): -1.061 -0.143 0.834 -0.395 0.623 -0.497 RESID 140 (H): 6.723 0.409 1.153 -0.533 -0.244 0.855 RESID 141 (G): -0.948 ----- -0.652 0.271 ----- -0.106 RESID 142 (R): -0.520 -0.080 -0.245 0.077 0.856 -0.584 RESID 143 (Q): -1.812 -0.276 1.417 0.737 -0.048 -0.098 RESID 144 (L): 4.813 -0.700 0.866 2.180 0.360 0.724 RESID 145 (K): 0.060 0.434 2.612 -1.181 -1.197 -1.130 RESID 146 (V): -2.688 -0.449 -1.102 0.871 0.278 -0.295 RESID 147 (S): -0.294 0.008 -0.885 0.065 -0.383 0.157 RESID 148 (A): -1.782 0.139 -0.378 0.433 -0.313 0.334 RESID 149 (K): -3.471 -0.188 0.458 3.104 1.311 -0.345 RESID 150 (R): -5.726 -0.085 -0.260 0.640 1.850 0.588 RESID 151 (T): -4.787 -0.047 0.014 -0.594 -0.034 -0.053 RESID 152 (N): -3.508 -0.148 -0.255 0.609 -1.715 0.077 RESID 153 (I): 3.256 -0.186 -0.717 -0.647 0.970 -0.329 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 108 Average Difference: -0.100 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 117 Average Difference: 0.031 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 102 Average Difference: -0.129 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 112 Average Difference: -0.009 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 106 Average Difference: -0.054 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 108 Average Difference: -0.134 +/- 0.581 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 121.296 2.129 RESID 41 (A): HA 4.053 4.053 4.390 -0.337 RESID 41 (A): C 177.959 177.959 175.870 2.089 RESID 41 (A): CA 52.695 52.695 51.773 0.922 RESID 41 (A): CB 18.996 18.996 20.476 -1.480 RESID 41 (A): H 7.929 7.929 8.110 -0.181 RESID 42 (L): N 120.311 120.311 121.891 -1.580 RESID 42 (L): HA 4.319 4.319 4.433 -0.114 RESID 42 (L): C 177.579 177.579 176.047 1.532 RESID 42 (L): CA 55.743 55.743 55.279 0.464 RESID 42 (L): CB 41.950 41.950 40.658 1.292 RESID 42 (L): H 8.136 8.136 8.325 -0.189 RESID 43 (R): N 121.516 121.516 125.221 -3.705 RESID 43 (R): HA 4.343 4.343 4.524 -0.181 RESID 43 (R): C 177.096 177.096 175.838 1.258 RESID 43 (R): CA 59.676 59.676 55.263 4.413 RESID 43 (R): CB 32.908 32.908 33.258 -0.350 RESID 43 (R): H 8.050 8.050 7.986 0.064 RESID 45 (M): N 119.460 119.460 115.525 3.935 RESID 45 (M): HA 4.338 4.338 4.472 -0.134 RESID 45 (M): CA 56.060 56.060 57.057 -0.997 RESID 45 (M): CB 29.770 29.770 31.604 -1.834 RESID 45 (M): H 8.480 8.480 8.013 0.467 RESID 46 (Q): N 122.270 122.270 120.288 1.982 RESID 46 (Q): HA 4.330 4.330 4.165 0.165 RESID 46 (Q): CA 55.898 55.898 58.160 -2.261 RESID 46 (Q): CB 28.840 28.840 28.379 0.461 RESID 46 (Q): H 8.430 8.430 8.332 0.098 RESID 47 (A): N 122.720 122.720 121.669 1.051 RESID 47 (A): HA 4.226 4.226 4.267 -0.041 RESID 47 (A): C 177.804 177.804 178.234 -0.430 RESID 47 (A): CA 53.096 53.096 53.591 -0.495 RESID 47 (A): CB 19.380 19.380 18.580 0.800 RESID 47 (A): H 8.280 8.280 7.616 0.664 RESID 48 (K): N 119.580 119.580 118.980 0.600 RESID 48 (K): HA 4.012 4.012 4.364 -0.352 RESID 48 (K): CA 57.290 57.290 56.878 0.412 RESID 48 (K): CB 32.085 32.085 32.237 -0.152 RESID 48 (K): H 8.080 8.080 7.501 0.579 RESID 49 (V): N 121.030 121.030 120.654 0.376 RESID 49 (V): HA 4.070 4.070 3.651 0.419 RESID 49 (V): CA 62.291 62.291 65.280 -2.989 RESID 49 (V): CB 32.550 32.550 31.955 0.595 RESID 49 (V): H 8.090 8.090 7.478 0.612 RESID 50 (E): N 118.970 118.970 118.995 -0.025 RESID 50 (E): HA 4.305 4.305 4.054 0.251 RESID 50 (E): C 176.820 176.820 177.776 -0.956 RESID 50 (E): CA 56.334 56.334 59.294 -2.960 RESID 50 (E): CB 31.026 31.026 29.372 1.653 RESID 50 (E): H 8.250 8.250 7.798 0.452 RESID 51 (K): N 121.840 121.840 117.967 3.873 RESID 51 (K): HA 4.192 4.192 4.378 -0.186 RESID 51 (K): C 177.652 177.652 178.602 -0.950 RESID 51 (K): CA 57.012 57.012 58.105 -1.093 RESID 51 (K): CB 29.520 29.520 33.569 -4.049 RESID 51 (K): H 8.010 8.010 7.933 0.077 RESID 52 (E): N 121.184 121.184 119.049 2.135 RESID 52 (E): HA 4.296 4.296 4.114 0.182 RESID 52 (E): C 176.384 176.384 177.811 -1.427 RESID 52 (E): CA 57.415 57.415 57.670 -0.255 RESID 52 (E): CB 30.386 30.386 28.773 1.613 RESID 52 (E): H 8.285 8.285 8.323 -0.038 RESID 53 (M): N 121.967 121.967 115.367 6.600 RESID 53 (M): HA 4.273 4.273 4.376 -0.103 RESID 53 (M): C 176.401 176.401 178.290 -1.889 RESID 53 (M): CA 55.186 55.186 57.991 -2.805 RESID 53 (M): CB 33.173 33.173 32.187 0.986 RESID 53 (M): H 8.255 8.255 7.521 0.734 RESID 54 (G): N 110.280 110.280 105.691 4.589 RESID 54 (G): C 174.176 174.176 174.570 -0.394 RESID 54 (G): CA 45.520 45.520 45.182 0.338 RESID 54 (G): H 8.500 8.500 7.791 0.709 RESID 55 (A): N 123.420 123.420 123.987 -0.567 RESID 55 (A): HA 4.363 4.363 4.755 -0.392 RESID 55 (A): C 177.558 177.558 178.012 -0.454 RESID 55 (A): CA 52.550 52.550 51.354 1.196 RESID 55 (A): CB 19.250 19.250 18.568 0.682 RESID 55 (A): H 7.940 7.940 7.597 0.343 RESID 56 (V): N 119.580 119.580 115.355 4.225 RESID 56 (V): HA 4.126 4.126 3.760 0.366 RESID 56 (V): C 178.069 178.069 175.988 2.081 RESID 56 (V): CA 62.470 62.470 63.911 -1.441 RESID 56 (V): CB 32.890 32.890 30.866 2.024 RESID 56 (V): H 8.080 8.080 7.596 0.484 RESID 57 (Q): N 124.180 124.180 114.926 9.254 RESID 57 (Q): HA 4.285 4.285 4.191 0.094 RESID 57 (Q): C 175.606 175.606 175.976 -0.370 RESID 57 (Q): CA 56.080 56.080 57.448 -1.368 RESID 57 (Q): CB 29.890 29.890 28.744 1.146 RESID 57 (Q): H 8.450 8.450 8.023 0.427 RESID 58 (D): N 122.320 122.320 118.973 3.347 RESID 58 (D): HA 4.140 4.140 4.752 -0.612 RESID 58 (D): C 176.480 176.480 177.407 -0.927 RESID 58 (D): CA 54.240 54.240 55.370 -1.130 RESID 58 (D): CB 41.380 41.380 43.056 -1.676 RESID 58 (D): H 8.420 8.420 7.918 0.502 RESID 59 (S): N 117.270 117.270 116.746 0.524 RESID 59 (S): HA 4.480 4.480 4.321 0.159 RESID 59 (S): C 174.918 174.918 176.147 -1.229 RESID 59 (S): CA 58.690 58.690 61.624 -2.934 RESID 59 (S): CB 63.700 63.700 63.547 0.153 RESID 59 (S): H 8.430 8.430 8.796 -0.366 RESID 60 (S): N 117.890 117.890 115.199 2.691 RESID 60 (S): HA 4.460 4.460 4.499 -0.039 RESID 60 (S): C 174.868 174.868 175.577 -0.709 RESID 60 (S): CA 59.070 59.070 58.145 0.925 RESID 60 (S): CB 63.800 63.800 62.247 1.553 RESID 60 (S): H 8.450 8.450 8.019 0.431 RESID 61 (S): N 117.500 117.500 116.932 0.568 RESID 61 (S): HA 4.627 4.627 4.381 0.246 RESID 61 (S): C 174.819 174.819 176.156 -1.337 RESID 61 (S): CA 58.760 58.760 61.181 -2.421 RESID 61 (S): CB 63.670 63.670 63.072 0.598 RESID 61 (S): H 8.280 8.280 8.451 -0.171 RESID 62 (T): N 115.660 115.660 116.697 -1.037 RESID 62 (T): HA 4.382 4.382 4.211 0.171 RESID 62 (T): C 174.830 174.830 176.291 -1.461 RESID 62 (T): CA 62.000 62.000 65.471 -3.471 RESID 62 (T): CB 69.680 69.680 68.619 1.061 RESID 62 (T): H 8.160 8.160 7.728 0.432 RESID 63 (S): N 118.100 118.100 118.477 -0.377 RESID 63 (S): HA 4.453 4.453 4.215 0.238 RESID 63 (S): C 174.634 174.634 175.265 -0.631 RESID 63 (S): CA 58.590 58.590 61.217 -2.627 RESID 63 (S): CB 63.580 63.580 62.184 1.396 RESID 63 (S): H 8.290 8.290 7.539 0.751 RESID 64 (A): N 126.120 126.120 123.511 2.609 RESID 64 (A): HA 4.407 4.407 4.150 0.257 RESID 64 (A): C 178.376 178.376 178.615 -0.239 RESID 64 (A): CA 53.110 53.110 54.863 -1.753 RESID 64 (A): CB 19.350 19.350 18.541 0.809 RESID 64 (A): H 8.300 8.300 7.603 0.697 RESID 65 (T): N 112.880 112.880 112.466 0.414 RESID 65 (T): HA 4.288 4.288 4.160 0.128 RESID 65 (T): C 175.222 175.222 174.728 0.494 RESID 65 (T): CA 62.200 62.200 64.258 -2.058 RESID 65 (T): CB 70.040 70.040 68.654 1.386 RESID 65 (T): H 8.200 8.200 7.673 0.527 RESID 66 (Q): N 122.291 122.291 120.570 1.721 RESID 66 (Q): HA 4.100 4.100 4.434 -0.334 RESID 66 (Q): C 176.660 176.660 176.364 0.296 RESID 66 (Q): CA 57.275 57.275 57.299 -0.024 RESID 66 (Q): CB 28.326 28.326 29.524 -1.198 RESID 66 (Q): H 8.418 8.418 7.432 0.986 RESID 67 (A): N 122.730 122.730 122.394 0.336 RESID 67 (A): HA 4.052 4.052 4.287 -0.235 RESID 67 (A): C 179.462 179.462 179.677 -0.215 RESID 67 (A): CA 54.071 54.071 54.388 -0.317 RESID 67 (A): CB 18.405 18.405 18.626 -0.221 RESID 67 (A): H 8.284 8.284 8.384 -0.100 RESID 68 (E): N 119.592 119.592 119.214 0.378 RESID 68 (E): HA 4.079 4.079 4.072 0.008 RESID 68 (E): CA 57.847 57.847 58.740 -0.893 RESID 68 (E): CB 29.997 29.997 29.473 0.524 RESID 68 (E): H 8.078 8.078 8.211 -0.133 RESID 69 (K): N 121.015 121.015 120.140 0.875 RESID 69 (K): HA 4.004 4.004 4.017 -0.013 RESID 69 (K): C 177.871 177.871 178.382 -0.511 RESID 69 (K): CA 58.544 58.544 58.881 -0.337 RESID 69 (K): CB 32.503 32.503 31.964 0.539 RESID 69 (K): H 8.090 8.090 8.078 0.012 RESID 70 (E): N 118.996 118.996 117.584 1.412 RESID 70 (E): HA 4.029 4.029 4.112 -0.083 RESID 70 (E): C 178.364 178.364 178.412 -0.048 RESID 70 (E): CA 58.669 58.669 59.077 -0.408 RESID 70 (E): CB 29.550 29.550 29.532 0.018 RESID 70 (E): H 8.251 8.251 7.767 0.484 RESID 71 (E): N 121.851 121.851 118.737 3.114 RESID 71 (E): HA 4.020 4.020 4.179 -0.159 RESID 71 (E): C 178.705 178.705 178.498 0.207 RESID 71 (E): CA 59.365 59.365 58.406 0.959 RESID 71 (E): CB 29.411 29.411 29.471 -0.061 RESID 71 (E): H 8.005 8.005 7.811 0.194 RESID 72 (V): N 120.572 120.572 120.517 0.055 RESID 72 (V): HA 3.659 3.659 4.084 -0.425 RESID 72 (V): C 179.869 179.869 178.102 1.767 RESID 72 (V): CA 65.318 65.318 66.599 -1.281 RESID 72 (V): CB 32.241 32.241 31.698 0.544 RESID 72 (V): H 7.844 7.844 7.895 -0.051 RESID 73 (D): N 123.749 123.749 119.146 4.603 RESID 73 (D): HA 4.107 4.107 4.555 -0.448 RESID 73 (D): C 178.853 178.853 178.302 0.551 RESID 73 (D): CA 57.833 57.833 57.006 0.827 RESID 73 (D): CB 39.721 39.721 40.179 -0.458 RESID 73 (D): H 8.602 8.602 8.636 -0.034 RESID 74 (S): N 115.484 115.484 114.772 0.712 RESID 74 (S): HA 4.308 4.308 4.661 -0.353 RESID 74 (S): C 173.357 173.357 174.706 -1.349 RESID 74 (S): CA 61.037 61.037 59.575 1.462 RESID 74 (S): CB 63.406 63.406 63.544 -0.138 RESID 74 (S): H 8.098 8.098 8.242 -0.144 RESID 75 (R): N 118.929 118.929 120.939 -2.010 RESID 75 (R): HA 4.698 4.698 4.645 0.053 RESID 75 (R): C 174.593 174.593 174.835 -0.242 RESID 75 (R): CA 55.882 55.882 54.287 1.595 RESID 75 (R): CB 30.665 30.665 30.410 0.255 RESID 75 (R): H 7.295 7.295 7.511 -0.216 RESID 76 (S): N 112.430 112.430 114.476 -2.046 RESID 76 (S): HA 6.060 6.060 5.321 0.739 RESID 76 (S): C 172.876 172.876 173.443 -0.567 RESID 76 (S): CA 57.140 57.140 56.339 0.801 RESID 76 (S): CB 66.790 66.790 66.309 0.481 RESID 76 (S): H 7.480 7.480 7.527 -0.047 RESID 77 (I): N 113.480 113.480 115.076 -1.596 RESID 77 (I): HA 5.040 5.040 4.987 0.052 RESID 77 (I): C 173.901 173.901 173.781 0.120 RESID 77 (I): CA 59.300 59.300 59.941 -0.641 RESID 77 (I): CB 41.100 41.100 41.204 -0.104 RESID 77 (I): H 8.910 8.910 8.461 0.449 RESID 78 (Y): N 123.410 123.410 126.499 -3.089 RESID 78 (Y): HA 5.288 5.288 4.806 0.482 RESID 78 (Y): C 173.904 173.904 174.122 -0.218 RESID 78 (Y): CA 56.100 56.100 57.584 -1.484 RESID 78 (Y): CB 41.270 41.270 40.036 1.234 RESID 78 (Y): H 9.200 9.200 9.230 -0.030 RESID 79 (V): N 127.570 127.570 129.661 -2.091 RESID 79 (V): HA 4.903 4.903 4.676 0.227 RESID 79 (V): C 174.037 174.037 175.109 -1.072 RESID 79 (V): CA 60.220 60.220 61.556 -1.336 RESID 79 (V): CB 33.800 33.800 32.041 1.758 RESID 79 (V): H 9.020 9.020 8.116 0.904 RESID 80 (G): N 112.870 112.870 113.654 -0.784 RESID 80 (G): C 173.042 173.042 173.281 -0.239 RESID 80 (G): CA 43.730 43.730 42.886 0.844 RESID 80 (G): H 9.660 9.660 9.134 0.526 RESID 81 (N): N 116.490 116.490 114.893 1.597 RESID 81 (N): HA 4.187 4.187 4.384 -0.197 RESID 81 (N): C 173.561 173.561 174.663 -1.102 RESID 81 (N): CA 53.290 53.290 54.102 -0.812 RESID 81 (N): CB 37.640 37.640 37.541 0.099 RESID 81 (N): H 7.910 7.910 8.805 -0.895 RESID 82 (V): N 116.730 116.730 115.986 0.744 RESID 82 (V): HA 3.415 3.415 3.993 -0.578 RESID 82 (V): C 176.957 176.957 175.761 1.196 RESID 82 (V): CA 61.610 61.610 62.239 -0.629 RESID 82 (V): CB 31.660 31.660 32.335 -0.675 RESID 82 (V): H 7.340 7.340 7.903 -0.563 RESID 83 (D): N 130.560 130.560 120.985 9.575 RESID 83 (D): HA 5.600 5.600 4.422 1.178 RESID 83 (D): CA 55.780 55.780 53.579 2.201 RESID 83 (D): CB 44.330 44.330 42.374 1.956 RESID 83 (D): H 8.870 8.870 8.481 0.389 RESID 84 (Y): N 125.410 125.410 120.931 4.479 RESID 84 (Y): HA 4.389 4.389 4.271 0.118 RESID 84 (Y): C 176.793 176.793 174.819 1.974 RESID 84 (Y): CA 58.920 58.920 59.267 -0.348 RESID 84 (Y): CB 37.110 37.110 38.109 -0.999 RESID 84 (Y): H 8.160 8.160 7.720 0.440 RESID 85 (A): N 120.500 120.500 120.501 -0.001 RESID 85 (A): HA 4.258 4.258 4.353 -0.095 RESID 85 (A): C 178.380 178.380 176.939 1.441 RESID 85 (A): CA 52.010 52.010 50.975 1.035 RESID 85 (A): CB 19.060 19.060 18.299 0.761 RESID 85 (A): H 8.770 8.770 7.604 1.166 RESID 86 (C): N 117.350 117.350 119.521 -2.171 RESID 86 (C): HA 4.340 4.340 4.638 -0.298 RESID 86 (C): C 174.871 174.871 174.489 0.382 RESID 86 (C): CA 60.640 60.640 58.306 2.334 RESID 86 (C): CB 27.700 27.700 29.024 -1.324 RESID 86 (C): H 7.610 7.610 7.382 0.228 RESID 87 (T): N 114.580 114.580 116.251 -1.671 RESID 87 (T): HA 4.811 4.811 4.645 0.166 RESID 87 (T): C 174.044 174.044 173.644 0.400 RESID 87 (T): CA 58.900 58.900 58.654 0.246 RESID 87 (T): CB 68.920 68.920 69.536 -0.616 RESID 87 (T): H 8.170 8.170 8.535 -0.365 RESID 88 (P): HA 3.990 3.990 4.100 -0.110 RESID 88 (P): CA 65.876 65.876 65.511 0.365 RESID 88 (P): CB 31.403 31.403 31.942 -0.539 RESID 89 (E): N 116.830 116.830 118.207 -1.377 RESID 89 (E): HA 4.014 4.014 4.007 0.007 RESID 89 (E): C 178.625 178.625 178.790 -0.165 RESID 89 (E): CA 60.750 60.750 60.382 0.368 RESID 89 (E): CB 28.880 28.880 29.229 -0.349 RESID 89 (E): H 8.730 8.730 8.922 -0.192 RESID 90 (E): N 121.420 121.420 118.668 2.752 RESID 90 (E): HA 4.007 4.007 4.305 -0.298 RESID 90 (E): C 179.643 179.643 178.495 1.148 RESID 90 (E): CA 59.460 59.460 58.667 0.793 RESID 90 (E): CB 31.050 31.050 29.414 1.636 RESID 90 (E): H 7.910 7.910 7.615 0.295 RESID 91 (V): N 119.490 119.490 120.561 -1.071 RESID 91 (V): HA 3.583 3.583 3.352 0.231 RESID 91 (V): C 177.513 177.513 177.523 -0.010 RESID 91 (V): CA 66.740 66.740 65.878 0.862 RESID 91 (V): CB 31.280 31.280 31.917 -0.637 RESID 91 (V): H 7.580 7.580 7.193 0.387 RESID 92 (Q): N 119.870 119.870 119.006 0.864 RESID 92 (Q): HA 3.696 3.696 3.935 -0.239 RESID 92 (Q): C 177.791 177.791 178.241 -0.450 RESID 92 (Q): CA 60.560 60.560 58.811 1.749 RESID 92 (Q): CB 27.620 27.620 28.202 -0.582 RESID 92 (Q): H 8.750 8.750 8.280 0.470 RESID 93 (Q): N 116.050 116.050 117.738 -1.688 RESID 93 (Q): HA 4.005 4.005 3.959 0.046 RESID 93 (Q): C 177.995 177.995 177.788 0.207 RESID 93 (Q): CA 58.650 58.650 58.176 0.474 RESID 93 (Q): CB 28.290 28.290 28.325 -0.035 RESID 93 (Q): H 8.370 8.370 8.102 0.268 RESID 94 (H): N 119.340 119.340 119.629 -0.289 RESID 94 (H): HA 4.046 4.046 4.260 -0.214 RESID 94 (H): C 176.123 176.123 177.719 -1.596 RESID 94 (H): CA 59.600 59.600 59.395 0.205 RESID 94 (H): CB 32.070 32.070 29.808 2.262 RESID 94 (H): H 7.720 7.720 7.256 0.464 RESID 95 (F): HA 4.550 4.550 4.692 -0.142 RESID 95 (F): CA 58.862 58.862 57.021 1.841 RESID 95 (F): CB 40.836 40.836 37.536 3.300 RESID 96 (Q): N 120.730 120.730 119.916 0.814 RESID 96 (Q): HA 4.162 4.162 4.405 -0.243 RESID 96 (Q): C 176.205 176.205 177.293 -1.088 RESID 96 (Q): CA 58.720 58.720 58.083 0.637 RESID 96 (Q): CB 27.910 27.910 28.282 -0.372 RESID 96 (Q): H 7.800 7.800 7.644 0.156 RESID 97 (S): N 113.500 113.500 114.820 -1.320 RESID 97 (S): HA 4.318 4.318 4.298 0.020 RESID 97 (S): C 175.901 175.901 174.971 0.930 RESID 97 (S): CA 59.720 59.720 60.851 -1.131 RESID 97 (S): CB 62.380 62.380 63.264 -0.884 RESID 97 (S): H 8.380 8.380 7.985 0.395 RESID 98 (C): N 119.480 119.480 118.064 1.416 RESID 98 (C): HA 4.076 4.076 4.655 -0.579 RESID 98 (C): C 173.946 173.946 174.694 -0.748 RESID 98 (C): CA 61.130 61.130 60.234 0.896 RESID 98 (C): CB 28.890 28.890 30.275 -1.385 RESID 98 (C): H 8.180 8.180 7.655 0.525 RESID 99 (G): N 104.740 104.740 106.984 -2.244 RESID 99 (G): C 170.284 170.284 172.267 -1.983 RESID 99 (G): CA 44.340 44.340 44.468 -0.128 RESID 99 (G): H 7.370 7.370 8.214 -0.844 RESID 100 (T): N 118.030 118.030 117.946 0.084 RESID 100 (T): HA 4.276 4.276 3.963 0.313 RESID 100 (T): C 175.012 175.012 173.633 1.379 RESID 100 (T): CA 63.640 63.640 62.228 1.412 RESID 100 (T): CB 68.070 68.070 68.682 -0.612 RESID 100 (T): H 10.040 10.040 7.990 2.050 RESID 101 (V): N 130.480 130.480 123.412 7.068 RESID 101 (V): HA 3.740 3.740 4.167 -0.427 RESID 101 (V): C 175.150 175.150 174.575 0.575 RESID 101 (V): CA 63.410 63.410 59.953 3.457 RESID 101 (V): CB 32.480 32.480 34.103 -1.623 RESID 101 (V): H 9.160 9.160 7.953 1.207 RESID 102 (N): N 127.580 127.580 128.669 -1.089 RESID 102 (N): HA 4.781 4.781 4.935 -0.154 RESID 102 (N): C 174.958 174.958 174.955 0.003 RESID 102 (N): CA 53.820 53.820 54.182 -0.362 RESID 102 (N): CB 40.800 40.800 40.981 -0.181 RESID 102 (N): H 9.510 9.510 9.332 0.178 RESID 103 (R): N 115.420 115.420 119.030 -3.610 RESID 103 (R): HA 4.424 4.424 4.636 -0.212 RESID 103 (R): C 173.481 173.481 173.496 -0.015 RESID 103 (R): CA 56.220 56.220 55.409 0.811 RESID 103 (R): CB 33.790 33.790 34.433 -0.643 RESID 103 (R): H 7.460 7.460 7.744 -0.284 RESID 104 (V): N 125.340 125.340 122.676 2.664 RESID 104 (V): HA 4.623 4.623 4.948 -0.325 RESID 104 (V): C 174.574 174.574 174.342 0.232 RESID 104 (V): CA 61.340 61.340 60.580 0.760 RESID 104 (V): CB 34.240 34.240 35.911 -1.671 RESID 104 (V): H 8.680 8.680 8.394 0.286 RESID 105 (T): N 123.560 123.560 124.362 -0.802 RESID 105 (T): HA 4.505 4.505 4.566 -0.061 RESID 105 (T): C 173.548 173.548 172.494 1.054 RESID 105 (T): CA 61.250 61.250 61.121 0.129 RESID 105 (T): CB 70.950 70.950 70.888 0.062 RESID 105 (T): H 8.950 8.950 7.531 1.419 RESID 106 (I): N 128.490 128.490 126.371 2.119 RESID 106 (I): HA 4.113 4.113 4.767 -0.654 RESID 106 (I): C 175.683 175.683 174.114 1.569 RESID 106 (I): CA 61.250 61.250 58.989 2.261 RESID 106 (I): CB 37.080 37.080 40.487 -3.407 RESID 106 (I): H 9.090 9.090 8.351 0.739 RESID 107 (L): N 129.960 129.960 129.370 0.590 RESID 107 (L): HA 4.371 4.371 4.856 -0.485 RESID 107 (L): C 176.597 176.597 174.796 1.801 RESID 107 (L): CA 54.764 54.764 54.298 0.466 RESID 107 (L): CB 41.380 41.380 46.634 -5.254 RESID 107 (L): H 8.100 8.100 8.992 -0.892 RESID 108 (T): N 120.520 120.520 119.019 1.501 RESID 108 (T): HA 5.052 5.052 4.444 0.608 RESID 108 (T): C 174.742 174.742 173.871 0.871 RESID 108 (T): CA 59.150 59.150 62.180 -3.030 RESID 108 (T): CB 72.610 72.610 69.549 3.061 RESID 108 (T): H 8.770 8.770 8.300 0.470 RESID 109 (D): N 120.490 120.490 128.374 -7.884 RESID 109 (D): HA 4.699 4.699 4.603 0.096 RESID 109 (D): C 178.486 178.486 177.004 1.482 RESID 109 (D): CA 52.180 52.180 55.894 -3.714 RESID 109 (D): CB 41.900 41.900 41.448 0.452 RESID 109 (D): H 8.780 8.780 8.804 -0.024 RESID 110 (K): HA 4.046 4.046 4.025 0.021 RESID 110 (K): CA 58.126 58.126 57.652 0.474 RESID 110 (K): CB 31.111 31.111 30.525 0.586 RESID 111 (F): N 119.280 119.280 119.789 -0.509 RESID 111 (F): HA 4.739 4.739 4.681 0.058 RESID 111 (F): C 176.204 176.204 176.407 -0.203 RESID 111 (F): CA 57.000 57.000 57.995 -0.995 RESID 111 (F): CB 38.870 38.870 39.929 -1.059 RESID 111 (F): H 8.140 8.140 9.017 -0.877 RESID 112 (G): N 108.500 108.500 107.445 1.055 RESID 112 (G): C 174.044 174.044 173.788 0.256 RESID 112 (G): CA 45.310 45.310 44.898 0.412 RESID 112 (G): H 8.160 8.160 8.084 0.076 RESID 113 (Q): N 121.800 121.800 120.062 1.738 RESID 113 (Q): HA 4.657 4.657 4.859 -0.202 RESID 113 (Q): C 173.975 173.975 173.705 0.270 RESID 113 (Q): CA 52.860 52.860 52.249 0.611 RESID 113 (Q): CB 28.210 28.210 29.336 -1.126 RESID 113 (Q): H 8.550 8.550 8.550 -0.000 RESID 114 (P): HA 4.375 4.375 4.402 -0.027 RESID 114 (P): CA 63.139 63.139 63.393 -0.254 RESID 114 (P): CB 32.503 32.503 31.906 0.597 RESID 115 (K): N 118.340 118.340 123.170 -4.830 RESID 115 (K): HA 4.476 4.476 4.326 0.150 RESID 115 (K): C 176.793 176.793 177.534 -0.741 RESID 115 (K): CA 56.210 56.210 56.085 0.125 RESID 115 (K): CB 34.450 34.450 33.373 1.077 RESID 115 (K): H 8.230 8.230 8.151 0.079 RESID 116 (G): N 108.590 108.590 106.762 1.828 RESID 116 (G): C 173.334 173.334 174.783 -1.449 RESID 116 (G): CA 45.450 45.450 44.993 0.457 RESID 116 (G): H 8.970 8.970 8.455 0.515 RESID 117 (F): N 115.720 115.720 122.871 -7.151 RESID 117 (F): HA 5.602 5.602 4.344 1.258 RESID 117 (F): C 173.203 173.203 173.395 -0.192 RESID 117 (F): CA 55.280 55.280 57.190 -1.910 RESID 117 (F): CB 44.290 44.290 38.772 5.518 RESID 117 (F): H 7.390 7.390 7.531 -0.141 RESID 118 (A): N 120.800 120.800 128.931 -8.131 RESID 118 (A): HA 5.216 5.216 5.060 0.156 RESID 118 (A): C 175.150 175.150 174.795 0.355 RESID 118 (A): CA 50.100 50.100 50.405 -0.305 RESID 118 (A): CB 23.490 23.490 22.867 0.623 RESID 118 (A): H 9.290 9.290 7.841 1.449 RESID 119 (Y): N 116.410 116.410 113.960 2.450 RESID 119 (Y): HA 5.929 5.929 5.264 0.665 RESID 119 (Y): C 176.163 176.163 173.213 2.950 RESID 119 (Y): CA 54.730 54.730 56.729 -1.999 RESID 119 (Y): CB 40.530 40.530 40.630 -0.100 RESID 119 (Y): H 8.690 8.690 7.668 1.022 RESID 120 (V): N 122.040 122.040 118.060 3.980 RESID 120 (V): HA 4.313 4.313 5.144 -0.831 RESID 120 (V): C 172.571 172.571 174.887 -2.316 RESID 120 (V): CA 61.570 61.570 59.452 2.119 RESID 120 (V): CB 33.090 33.090 34.840 -1.750 RESID 120 (V): H 8.180 8.180 8.148 0.032 RESID 121 (E): N 127.660 127.660 121.005 6.655 RESID 121 (E): HA 4.756 4.756 5.011 -0.255 RESID 121 (E): C 175.608 175.608 174.603 1.005 RESID 121 (E): CA 54.320 54.320 54.148 0.172 RESID 121 (E): CB 32.770 32.770 33.719 -0.950 RESID 121 (E): H 8.540 8.540 8.770 -0.230 RESID 122 (F): N 127.040 127.040 118.747 8.293 RESID 122 (F): HA 5.243 5.243 4.791 0.452 RESID 122 (F): C 175.428 175.428 174.449 0.979 RESID 122 (F): CA 56.960 56.960 56.825 0.135 RESID 122 (F): CB 41.970 41.970 42.538 -0.567 RESID 122 (F): H 9.140 9.140 8.208 0.932 RESID 123 (V): N 119.520 119.520 120.852 -1.332 RESID 123 (V): HA 3.707 3.707 3.926 -0.219 RESID 123 (V): C 176.096 176.096 175.643 0.453 RESID 123 (V): CA 65.913 65.913 64.438 1.475 RESID 123 (V): CB 33.312 33.312 31.551 1.761 RESID 123 (V): H 8.460 8.460 7.267 1.193 RESID 124 (E): N 117.650 117.650 118.945 -1.295 RESID 124 (E): HA 4.547 4.547 4.363 0.184 RESID 124 (E): C 177.173 177.173 178.042 -0.869 RESID 124 (E): CA 55.740 55.740 56.779 -1.039 RESID 124 (E): CB 30.290 30.290 29.965 0.325 RESID 124 (E): H 8.820 8.820 7.955 0.865 RESID 125 (I): N 122.410 122.410 125.719 -3.309 RESID 125 (I): HA 3.887 3.887 3.826 0.061 RESID 125 (I): C 178.479 178.479 177.331 1.148 RESID 125 (I): CA 64.710 64.710 64.851 -0.141 RESID 125 (I): CB 38.530 38.530 38.042 0.487 RESID 125 (I): H 8.640 8.640 8.562 0.078 RESID 126 (D): N 119.400 119.400 120.470 -1.070 RESID 126 (D): HA 4.313 4.313 4.255 0.058 RESID 126 (D): C 176.586 176.586 177.686 -1.100 RESID 126 (D): CA 56.070 56.070 57.872 -1.802 RESID 126 (D): CB 40.120 40.120 40.932 -0.812 RESID 126 (D): H 8.490 8.490 8.657 -0.167 RESID 127 (A): N 119.890 119.890 122.164 -2.274 RESID 127 (A): HA 3.807 3.807 4.089 -0.282 RESID 127 (A): C 179.181 179.181 179.793 -0.612 RESID 127 (A): CA 54.610 54.610 54.887 -0.277 RESID 127 (A): CB 20.110 20.110 18.499 1.611 RESID 127 (A): H 7.240 7.240 7.542 -0.302 RESID 128 (V): N 116.730 116.730 119.113 -2.383 RESID 128 (V): HA 3.142 3.142 3.686 -0.544 RESID 128 (V): C 176.945 176.945 177.210 -0.265 RESID 128 (V): CA 66.930 66.930 65.166 1.764 RESID 128 (V): CB 31.670 31.670 31.732 -0.062 RESID 128 (V): H 7.340 7.340 7.570 -0.230 RESID 129 (Q): N 115.050 115.050 119.960 -4.910 RESID 129 (Q): HA 3.941 3.941 3.945 -0.004 RESID 129 (Q): C 178.764 178.764 178.306 0.458 RESID 129 (Q): CA 58.560 58.560 59.695 -1.135 RESID 129 (Q): CB 27.920 27.920 28.397 -0.477 RESID 129 (Q): H 7.280 7.280 8.432 -1.152 RESID 130 (N): N 116.050 116.050 117.946 -1.896 RESID 130 (N): HA 4.450 4.450 4.491 -0.041 RESID 130 (N): C 177.652 177.652 177.440 0.212 RESID 130 (N): CA 55.400 55.400 55.699 -0.299 RESID 130 (N): CB 37.370 37.370 37.999 -0.629 RESID 130 (N): H 7.000 7.000 7.733 -0.733 RESID 131 (A): N 124.180 124.180 123.425 0.755 RESID 131 (A): HA 4.288 4.288 4.121 0.167 RESID 131 (A): C 180.149 180.149 179.378 0.771 RESID 131 (A): CA 55.300 55.300 54.664 0.636 RESID 131 (A): CB 19.400 19.400 18.781 0.619 RESID 131 (A): H 8.340 8.340 7.500 0.840 RESID 132 (L): N 117.570 117.570 115.937 1.633 RESID 132 (L): HA 3.929 3.929 4.090 -0.161 RESID 132 (L): C 180.273 180.273 178.167 2.106 RESID 132 (L): CA 57.940 57.940 57.095 0.845 RESID 132 (L): CB 40.600 40.600 41.612 -1.012 RESID 132 (L): H 8.080 8.080 8.168 -0.088 RESID 133 (L): N 117.250 117.250 119.413 -2.163 RESID 133 (L): HA 4.347 4.347 4.211 0.136 RESID 133 (L): C 177.652 177.652 177.139 0.513 RESID 133 (L): CA 56.130 56.130 57.143 -1.013 RESID 133 (L): CB 40.630 40.630 43.257 -2.627 RESID 133 (L): H 7.250 7.250 7.264 -0.014 RESID 134 (L): N 117.420 117.420 118.281 -0.861 RESID 134 (L): HA 4.509 4.509 4.553 -0.044 RESID 134 (L): C 177.787 177.787 175.259 2.528 RESID 134 (L): CA 54.430 54.430 54.444 -0.014 RESID 134 (L): CB 44.540 44.540 41.318 3.222 RESID 134 (L): H 8.000 8.000 8.410 -0.410 RESID 135 (N): N 120.280 120.280 121.775 -1.495 RESID 135 (N): HA 4.344 4.344 4.785 -0.441 RESID 135 (N): C 174.454 174.454 174.282 0.172 RESID 135 (N): CA 56.680 56.680 53.432 3.248 RESID 135 (N): CB 39.440 39.440 41.123 -1.683 RESID 135 (N): H 7.520 7.520 8.626 -1.106 RESID 136 (E): N 118.740 118.740 121.714 -2.974 RESID 136 (E): HA 4.015 4.015 4.260 -0.245 RESID 136 (E): C 175.964 175.964 176.043 -0.079 RESID 136 (E): CA 59.150 59.150 57.379 1.771 RESID 136 (E): CB 29.163 29.163 28.576 0.587 RESID 136 (E): H 8.660 8.660 8.493 0.167 RESID 137 (T): N 108.510 108.510 119.361 -10.851 RESID 137 (T): HA 4.508 4.508 4.486 0.022 RESID 137 (T): C 173.064 173.064 173.857 -0.793 RESID 137 (T): CA 61.590 61.590 62.638 -1.048 RESID 137 (T): CB 71.590 71.590 70.911 0.679 RESID 137 (T): H 7.530 7.530 8.258 -0.728 RESID 138 (E): N 119.500 119.500 122.405 -2.905 RESID 138 (E): HA 4.876 4.876 4.767 0.109 RESID 138 (E): C 175.568 175.568 174.239 1.329 RESID 138 (E): CA 55.800 55.800 55.550 0.250 RESID 138 (E): CB 31.960 31.960 32.399 -0.439 RESID 138 (E): H 8.400 8.400 8.440 -0.040 RESID 139 (L): N 124.350 124.350 126.076 -1.726 RESID 139 (L): HA 4.475 4.475 4.491 -0.016 RESID 139 (L): C 176.818 176.818 175.842 0.976 RESID 139 (L): CA 54.020 54.020 54.573 -0.553 RESID 139 (L): CB 44.650 44.650 44.246 0.404 RESID 139 (L): H 8.640 8.640 9.005 -0.365 RESID 140 (H): N 131.790 131.790 125.069 6.721 RESID 140 (H): HA 4.569 4.569 4.112 0.457 RESID 140 (H): C 176.532 176.532 175.451 1.081 RESID 140 (H): CA 56.379 56.379 56.978 -0.599 RESID 140 (H): CB 28.840 28.840 29.033 -0.193 RESID 140 (H): H 9.990 9.990 9.342 0.648 RESID 141 (G): N 102.360 102.360 103.264 -0.904 RESID 141 (G): C 173.520 173.520 174.228 -0.708 RESID 141 (G): CA 45.460 45.460 45.577 -0.117 RESID 141 (G): H 8.810 8.810 8.794 0.016 RESID 142 (R): N 118.870 118.870 119.327 -0.457 RESID 142 (R): HA 4.592 4.592 4.642 -0.050 RESID 142 (R): C 174.454 174.454 174.767 -0.313 RESID 142 (R): CA 54.160 54.160 54.217 -0.057 RESID 142 (R): CB 33.620 33.620 32.610 1.010 RESID 142 (R): H 7.450 7.450 7.937 -0.487 RESID 143 (Q): N 119.460 119.460 119.262 0.198 RESID 143 (Q): HA 4.341 4.341 4.526 -0.185 RESID 143 (Q): C 175.864 175.864 174.607 1.257 RESID 143 (Q): CA 55.288 55.288 55.025 0.263 RESID 143 (Q): CB 29.500 29.500 30.312 -0.812 RESID 143 (Q): H 8.480 8.480 8.475 0.005 RESID 144 (L): N 126.570 126.570 117.400 9.170 RESID 144 (L): HA 4.499 4.499 5.013 -0.514 RESID 144 (L): C 177.321 177.321 175.753 1.568 RESID 144 (L): CA 54.785 54.785 52.518 2.267 RESID 144 (L): CB 44.220 44.220 44.334 -0.114 RESID 144 (L): H 9.120 9.120 8.152 0.968 RESID 145 (K): N 121.040 121.040 120.562 0.478 RESID 145 (K): HA 5.189 5.189 4.737 0.452 RESID 145 (K): C 177.374 177.374 174.960 2.414 RESID 145 (K): CA 53.810 53.810 55.262 -1.452 RESID 145 (K): CB 33.710 33.710 34.900 -1.190 RESID 145 (K): H 7.770 7.770 8.869 -1.099 RESID 146 (V): N 125.710 125.710 128.393 -2.683 RESID 146 (V): HA 4.966 4.966 5.351 -0.386 RESID 146 (V): C 174.315 174.315 175.280 -0.965 RESID 146 (V): CA 61.830 61.830 61.046 0.784 RESID 146 (V): CB 34.760 34.760 33.402 1.358 RESID 146 (V): H 9.150 9.150 8.139 1.011 RESID 147 (S): N 120.350 120.350 121.681 -1.331 RESID 147 (S): HA 4.785 4.785 4.762 0.023 RESID 147 (S): C 172.875 172.875 173.601 -0.726 RESID 147 (S): CA 56.820 56.820 56.003 0.817 RESID 147 (S): CB 66.290 66.290 65.907 0.383 RESID 147 (S): H 9.010 9.010 9.012 -0.002 RESID 148 (A): N 124.950 124.950 127.991 -3.041 RESID 148 (A): HA 4.380 4.380 4.256 0.124 RESID 148 (A): C 177.449 177.449 177.629 -0.180 RESID 148 (A): CA 53.030 53.030 52.556 0.474 RESID 148 (A): CB 18.838 18.838 19.302 -0.464 RESID 148 (A): H 9.000 9.000 8.708 0.292 RESID 149 (K): N 123.420 123.420 126.590 -3.170 RESID 149 (K): HA 4.066 4.066 4.247 -0.181 RESID 149 (K): C 175.910 175.910 175.906 0.004 RESID 149 (K): CA 58.420 58.420 55.053 3.367 RESID 149 (K): CB 33.723 33.723 32.330 1.393 RESID 149 (K): H 8.200 8.200 8.508 -0.308 RESID 150 (R): N 120.500 120.500 124.370 -3.870 RESID 150 (R): HA 4.313 4.313 4.551 -0.238 RESID 150 (R): C 175.579 175.579 176.068 -0.489 RESID 150 (R): CA 55.640 55.640 54.319 1.321 RESID 150 (R): CB 30.980 30.980 28.004 2.976 RESID 150 (R): H 8.360 8.360 7.770 0.590 RESID 151 (T): N 116.330 116.330 119.061 -2.731 RESID 151 (T): HA 4.239 4.239 4.176 0.063 RESID 151 (T): C 173.848 173.848 173.476 0.372 RESID 151 (T): CA 61.780 61.780 62.974 -1.194 RESID 151 (T): CB 69.350 69.350 69.346 0.004 RESID 151 (T): H 8.100 8.100 8.246 -0.146 RESID 152 (N): N 121.180 121.180 123.603 -2.423 RESID 152 (N): HA 4.640 4.640 4.818 -0.178 RESID 152 (N): C 174.129 174.129 174.300 -0.171 RESID 152 (N): CA 53.150 53.150 52.441 0.709 RESID 152 (N): CB 38.890 38.890 40.754 -1.864 RESID 152 (N): H 8.360 8.360 8.268 0.092 RESID 153 (I): N 122.730 122.730 119.855 2.875 RESID 153 (I): HA 4.390 4.390 4.398 -0.008 RESID 153 (I): C 174.354 174.354 176.308 -1.954 RESID 153 (I): CA 58.720 58.720 60.254 -1.534 RESID 153 (I): CB 38.890 38.890 37.563 1.327 RESID 153 (I): H 8.030 8.030 8.346 -0.316 N HA C CA CB H RESID 42 (L): -1.580 -0.114 1.532 0.464 1.292 -0.189 RESID 43 (R): -3.705 -0.181 1.258 4.413 -0.350 0.064 RESID 45 (M): 3.935 -0.134 ----- -0.997 -1.834 0.467 RESID 46 (Q): 1.982 0.165 ----- -2.261 0.461 0.098 RESID 47 (A): 1.051 -0.041 -0.430 -0.495 0.800 0.664 RESID 48 (K): 0.600 -0.352 ----- 0.412 -0.152 0.579 RESID 49 (V): 0.376 0.419 ----- -2.989 0.595 0.612 RESID 50 (E): -0.025 0.251 -0.956 -2.960 1.653 0.452 RESID 51 (K): 3.873 -0.186 -0.950 -1.093 -4.049 0.077 RESID 52 (E): 2.135 0.182 -1.427 -0.255 1.613 -0.038 RESID 53 (M): 6.600 -0.103 -1.889 -2.805 0.986 0.734 RESID 54 (G): 4.589 ----- -0.394 0.338 ----- 0.709 RESID 55 (A): -0.567 -0.392 -0.454 1.196 0.682 0.343 RESID 56 (V): 4.225 0.366 2.081 -1.441 2.024 0.484 RESID 57 (Q): 9.254 0.094 -0.370 -1.368 1.146 0.427 RESID 58 (D): 3.347 -0.612 -0.927 -1.130 -1.676 0.502 RESID 59 (S): 0.524 0.159 -1.229 -2.934 0.153 -0.366 RESID 60 (S): 2.691 -0.039 -0.709 0.925 1.553 0.431 RESID 61 (S): 0.568 0.246 -1.337 -2.421 0.598 -0.171 RESID 62 (T): -1.037 0.171 -1.461 -3.471 1.061 0.432 RESID 63 (S): -0.377 0.238 -0.631 -2.627 1.396 0.751 RESID 64 (A): 2.609 0.257 -0.239 -1.753 0.809 0.697 RESID 65 (T): 0.414 0.128 0.494 -2.058 1.386 0.527 RESID 66 (Q): 1.721 -0.334 0.296 -0.024 -1.198 0.986 RESID 67 (A): 0.336 -0.235 -0.215 -0.317 -0.221 -0.100 RESID 68 (E): 0.378 0.008 ----- -0.893 0.524 -0.133 RESID 69 (K): 0.875 -0.013 -0.511 -0.337 0.539 0.012 RESID 70 (E): 1.412 -0.083 -0.048 -0.408 0.018 0.484 RESID 71 (E): 3.114 -0.159 0.207 0.959 -0.061 0.194 RESID 72 (V): 0.055 -0.425 1.767 -1.281 0.544 -0.051 RESID 73 (D): 4.603 -0.448 0.551 0.827 -0.458 -0.034 RESID 74 (S): 0.712 -0.353 -1.349 1.462 -0.138 -0.144 RESID 75 (R): -2.010 0.053 -0.242 1.595 0.255 -0.216 RESID 76 (S): -2.046 0.739 -0.567 0.801 0.481 -0.047 RESID 77 (I): -1.596 0.052 0.120 -0.641 -0.104 0.449 RESID 78 (Y): -3.089 0.482 -0.218 -1.484 1.234 -0.030 RESID 79 (V): -2.091 0.227 -1.072 -1.336 1.758 0.904 RESID 80 (G): -0.784 ----- -0.239 0.844 ----- 0.526 RESID 81 (N): 1.597 -0.197 -1.102 -0.812 0.099 -0.895 RESID 82 (V): 0.744 -0.578 1.196 -0.629 -0.675 -0.563 RESID 83 (D): 9.575 1.178 ----- 2.201 1.956 0.389 RESID 84 (Y): 4.479 0.118 1.974 -0.348 -0.999 0.440 RESID 85 (A): -0.001 -0.095 1.441 1.035 0.761 1.166 RESID 86 (C): -2.171 -0.298 0.382 2.334 -1.324 0.228 RESID 87 (T): -1.671 0.166 0.400 0.246 -0.616 -0.365 RESID 88 (P): ----- -0.110 ----- 0.365 -0.539 ----- RESID 89 (E): -1.377 0.007 -0.165 0.368 -0.349 -0.192 RESID 90 (E): 2.752 -0.298 1.148 0.793 1.636 0.295 RESID 91 (V): -1.071 0.231 -0.010 0.862 -0.637 0.387 RESID 92 (Q): 0.864 -0.239 -0.450 1.749 -0.582 0.470 RESID 93 (Q): -1.688 0.046 0.207 0.474 -0.035 0.268 RESID 94 (H): -0.289 -0.214 -1.596 0.205 2.262 0.464 RESID 95 (F): ----- -0.142 ----- 1.841 3.300 ----- RESID 96 (Q): 0.814 -0.243 -1.088 0.637 -0.372 0.156 RESID 97 (S): -1.320 0.020 0.930 -1.131 -0.884 0.395 RESID 98 (C): 1.416 -0.579 -0.748 0.896 -1.385 0.525 RESID 99 (G): -2.244 ----- -1.983 -0.128 ----- -0.844 RESID 100 (T): 0.084 0.313 1.379 1.412 -0.612 2.050 RESID 101 (V): 7.068 -0.427 0.575 3.457 -1.623 1.207 RESID 102 (N): -1.089 -0.154 0.003 -0.362 -0.181 0.178 RESID 103 (R): -3.610 -0.212 -0.015 0.811 -0.643 -0.284 RESID 104 (V): 2.664 -0.325 0.232 0.760 -1.671 0.286 RESID 105 (T): -0.802 -0.061 1.054 0.129 0.062 1.419 RESID 106 (I): 2.119 -0.654 1.569 2.261 -3.407 0.739 RESID 107 (L): 0.590 -0.485 1.801 0.466 -5.254 -0.892 RESID 108 (T): 1.501 0.608 0.871 -3.030 3.061 0.470 RESID 109 (D): -7.884 0.096 1.482 -3.714 0.452 -0.024 RESID 110 (K): ----- 0.021 ----- 0.474 0.586 ----- RESID 111 (F): -0.509 0.058 -0.203 -0.995 -1.059 -0.877 RESID 112 (G): 1.055 ----- 0.256 0.412 ----- 0.076 RESID 113 (Q): 1.738 -0.202 0.270 0.611 -1.126 -0.000 RESID 114 (P): ----- -0.027 ----- -0.254 0.597 ----- RESID 115 (K): -4.830 0.150 -0.741 0.125 1.077 0.079 RESID 116 (G): 1.828 ----- -1.449 0.457 ----- 0.515 RESID 117 (F): -7.151 1.258 -0.192 -1.910 5.518 -0.141 RESID 118 (A): -8.131 0.156 0.355 -0.305 0.623 1.449 RESID 119 (Y): 2.450 0.665 2.950 -1.999 -0.100 1.022 RESID 120 (V): 3.980 -0.831 -2.316 2.119 -1.750 0.032 RESID 121 (E): 6.655 -0.255 1.005 0.172 -0.950 -0.230 RESID 122 (F): 8.293 0.452 0.979 0.135 -0.567 0.932 RESID 123 (V): -1.332 -0.219 0.453 1.475 1.761 1.193 RESID 124 (E): -1.295 0.184 -0.869 -1.039 0.325 0.865 RESID 125 (I): -3.309 0.061 1.148 -0.141 0.487 0.078 RESID 126 (D): -1.070 0.058 -1.100 -1.802 -0.812 -0.167 RESID 127 (A): -2.274 -0.282 -0.612 -0.277 1.611 -0.302 RESID 128 (V): -2.383 -0.544 -0.265 1.764 -0.062 -0.230 RESID 129 (Q): -4.910 -0.004 0.458 -1.135 -0.477 -1.152 RESID 130 (N): -1.896 -0.041 0.212 -0.299 -0.629 -0.733 RESID 131 (A): 0.755 0.167 0.771 0.636 0.619 0.840 RESID 132 (L): 1.633 -0.161 2.106 0.845 -1.012 -0.088 RESID 133 (L): -2.163 0.136 0.513 -1.013 -2.627 -0.014 RESID 134 (L): -0.861 -0.044 2.528 -0.014 3.222 -0.410 RESID 135 (N): -1.495 -0.441 0.172 3.248 -1.683 -1.106 RESID 136 (E): -2.974 -0.245 -0.079 1.771 0.587 0.167 RESID 137 (T): -10.851 0.022 -0.793 -1.048 0.679 -0.728 RESID 138 (E): -2.905 0.109 1.329 0.250 -0.439 -0.040 RESID 139 (L): -1.726 -0.016 0.976 -0.553 0.404 -0.365 RESID 140 (H): 6.721 0.457 1.081 -0.599 -0.193 0.648 RESID 141 (G): -0.904 ----- -0.708 -0.117 ----- 0.016 RESID 142 (R): -0.457 -0.050 -0.313 -0.057 1.010 -0.487 RESID 143 (Q): 0.198 -0.185 1.257 0.263 -0.812 0.005 RESID 144 (L): 9.170 -0.514 1.568 2.267 -0.114 0.968 RESID 145 (K): 0.478 0.452 2.414 -1.452 -1.190 -1.099 RESID 146 (V): -2.683 -0.386 -0.965 0.784 1.358 1.011 RESID 147 (S): -1.331 0.023 -0.726 0.817 0.383 -0.002 RESID 148 (A): -3.041 0.124 -0.180 0.474 -0.464 0.292 RESID 149 (K): -3.170 -0.181 0.004 3.367 1.393 -0.308 RESID 150 (R): -3.870 -0.238 -0.489 1.321 2.976 0.590 RESID 151 (T): -2.731 0.063 0.372 -1.194 0.004 -0.146 RESID 152 (N): -2.423 -0.178 -0.171 0.709 -1.864 0.092 RESID 153 (I): 2.875 -0.008 -1.954 -1.534 1.327 -0.316 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 108 Average Difference: -0.198 +/- 3.465 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 117 Average Difference: 0.021 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 102 Average Difference: -0.109 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.504 ppm Count: 112 Average Difference: 0.042 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 106 Average Difference: -0.116 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 108 Average Difference: -0.188 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.028 -2.603 RESID 41 (A): HA 4.053 4.053 4.521 -0.468 RESID 41 (A): C 177.959 177.959 176.059 1.900 RESID 41 (A): CA 52.695 52.695 51.551 1.144 RESID 41 (A): CB 18.996 18.996 20.568 -1.572 RESID 41 (A): H 7.929 7.929 7.855 0.074 RESID 42 (L): N 120.311 120.311 121.991 -1.680 RESID 42 (L): HA 4.319 4.319 4.371 -0.052 RESID 42 (L): C 177.579 177.579 176.000 1.579 RESID 42 (L): CA 55.743 55.743 55.236 0.507 RESID 42 (L): CB 41.950 41.950 40.927 1.023 RESID 42 (L): H 8.136 8.136 8.332 -0.196 RESID 43 (R): N 121.516 121.516 124.229 -2.713 RESID 43 (R): HA 4.343 4.343 4.597 -0.254 RESID 43 (R): C 177.096 177.096 176.360 0.736 RESID 43 (R): CA 59.676 59.676 55.608 4.068 RESID 43 (R): CB 32.908 32.908 33.522 -0.614 RESID 43 (R): H 8.050 8.050 7.826 0.224 RESID 45 (M): N 119.460 119.460 114.505 4.955 RESID 45 (M): HA 4.338 4.338 4.712 -0.374 RESID 45 (M): CA 56.060 56.060 56.102 -0.042 RESID 45 (M): CB 29.770 29.770 33.892 -4.122 RESID 45 (M): H 8.480 8.480 8.139 0.341 RESID 46 (Q): N 122.270 122.270 121.226 1.044 RESID 46 (Q): HA 4.330 4.330 4.032 0.298 RESID 46 (Q): CA 55.898 55.898 58.744 -2.846 RESID 46 (Q): CB 28.840 28.840 28.235 0.605 RESID 46 (Q): H 8.430 8.430 8.276 0.154 RESID 47 (A): N 122.720 122.720 121.272 1.448 RESID 47 (A): HA 4.226 4.226 4.162 0.064 RESID 47 (A): C 177.804 177.804 178.448 -0.644 RESID 47 (A): CA 53.096 53.096 53.856 -0.760 RESID 47 (A): CB 19.380 19.380 18.210 1.170 RESID 47 (A): H 8.280 8.280 8.135 0.145 RESID 48 (K): N 119.580 119.580 117.792 1.788 RESID 48 (K): HA 4.012 4.012 4.197 -0.185 RESID 48 (K): CA 57.290 57.290 57.529 -0.239 RESID 48 (K): CB 32.085 32.085 31.854 0.231 RESID 48 (K): H 8.080 8.080 7.914 0.166 RESID 49 (V): N 121.030 121.030 121.599 -0.569 RESID 49 (V): HA 4.070 4.070 3.600 0.470 RESID 49 (V): CA 62.291 62.291 65.625 -3.334 RESID 49 (V): CB 32.550 32.550 31.918 0.632 RESID 49 (V): H 8.090 8.090 7.617 0.473 RESID 50 (E): N 118.970 118.970 118.361 0.609 RESID 50 (E): HA 4.305 4.305 4.041 0.264 RESID 50 (E): C 176.820 176.820 178.265 -1.445 RESID 50 (E): CA 56.334 56.334 59.574 -3.240 RESID 50 (E): CB 31.026 31.026 29.174 1.851 RESID 50 (E): H 8.250 8.250 7.706 0.544 RESID 51 (K): N 121.840 121.840 118.131 3.709 RESID 51 (K): HA 4.192 4.192 4.200 -0.008 RESID 51 (K): C 177.652 177.652 178.957 -1.305 RESID 51 (K): CA 57.012 57.012 58.691 -1.679 RESID 51 (K): CB 29.520 29.520 32.823 -3.303 RESID 51 (K): H 8.010 8.010 7.832 0.178 RESID 52 (E): N 121.184 121.184 119.178 2.006 RESID 52 (E): HA 4.296 4.296 4.091 0.205 RESID 52 (E): C 176.384 176.384 179.406 -3.022 RESID 52 (E): CA 57.415 57.415 58.613 -1.198 RESID 52 (E): CB 30.386 30.386 29.182 1.204 RESID 52 (E): H 8.285 8.285 7.882 0.403 RESID 53 (M): N 121.967 121.967 115.726 6.241 RESID 53 (M): HA 4.273 4.273 4.447 -0.174 RESID 53 (M): C 176.401 176.401 177.998 -1.597 RESID 53 (M): CA 55.186 55.186 58.181 -2.995 RESID 53 (M): CB 33.173 33.173 32.269 0.904 RESID 53 (M): H 8.255 8.255 8.425 -0.170 RESID 54 (G): N 110.280 110.280 105.925 4.355 RESID 54 (G): C 174.176 174.176 174.339 -0.163 RESID 54 (G): CA 45.520 45.520 44.950 0.570 RESID 54 (G): H 8.500 8.500 7.729 0.771 RESID 55 (A): N 123.420 123.420 123.810 -0.390 RESID 55 (A): HA 4.363 4.363 4.801 -0.438 RESID 55 (A): C 177.558 177.558 177.871 -0.313 RESID 55 (A): CA 52.550 52.550 51.444 1.105 RESID 55 (A): CB 19.250 19.250 19.180 0.070 RESID 55 (A): H 7.940 7.940 7.433 0.507 RESID 56 (V): N 119.580 119.580 116.101 3.479 RESID 56 (V): HA 4.126 4.126 3.776 0.350 RESID 56 (V): C 178.069 178.069 176.749 1.320 RESID 56 (V): CA 62.470 62.470 64.385 -1.915 RESID 56 (V): CB 32.890 32.890 31.357 1.534 RESID 56 (V): H 8.080 8.080 7.623 0.457 RESID 57 (Q): N 124.180 124.180 115.735 8.445 RESID 57 (Q): HA 4.285 4.285 4.123 0.162 RESID 57 (Q): C 175.606 175.606 176.914 -1.308 RESID 57 (Q): CA 56.080 56.080 58.206 -2.126 RESID 57 (Q): CB 29.890 29.890 28.279 1.611 RESID 57 (Q): H 8.450 8.450 8.042 0.408 RESID 58 (D): N 122.320 122.320 120.427 1.893 RESID 58 (D): HA 4.140 4.140 4.739 -0.599 RESID 58 (D): C 176.480 176.480 178.231 -1.751 RESID 58 (D): CA 54.240 54.240 55.367 -1.127 RESID 58 (D): CB 41.380 41.380 42.672 -1.292 RESID 58 (D): H 8.420 8.420 8.042 0.378 RESID 59 (S): N 117.270 117.270 117.421 -0.151 RESID 59 (S): HA 4.480 4.480 4.326 0.154 RESID 59 (S): C 174.918 174.918 175.655 -0.737 RESID 59 (S): CA 58.690 58.690 61.295 -2.605 RESID 59 (S): CB 63.700 63.700 63.628 0.072 RESID 59 (S): H 8.430 8.430 8.623 -0.193 RESID 60 (S): N 117.890 117.890 115.059 2.831 RESID 60 (S): HA 4.460 4.460 4.527 -0.067 RESID 60 (S): C 174.868 174.868 174.297 0.571 RESID 60 (S): CA 59.070 59.070 58.201 0.869 RESID 60 (S): CB 63.800 63.800 62.070 1.730 RESID 60 (S): H 8.450 8.450 8.372 0.078 RESID 61 (S): N 117.500 117.500 115.897 1.603 RESID 61 (S): HA 4.627 4.627 4.481 0.146 RESID 61 (S): C 174.819 174.819 176.501 -1.682 RESID 61 (S): CA 58.760 58.760 60.601 -1.841 RESID 61 (S): CB 63.670 63.670 63.403 0.267 RESID 61 (S): H 8.280 8.280 7.373 0.907 RESID 62 (T): N 115.660 115.660 117.067 -1.407 RESID 62 (T): HA 4.382 4.382 4.130 0.252 RESID 62 (T): C 174.830 174.830 176.250 -1.420 RESID 62 (T): CA 62.000 62.000 65.616 -3.616 RESID 62 (T): CB 69.680 69.680 68.693 0.987 RESID 62 (T): H 8.160 8.160 7.678 0.482 RESID 63 (S): N 118.100 118.100 118.088 0.012 RESID 63 (S): HA 4.453 4.453 4.188 0.265 RESID 63 (S): C 174.634 174.634 175.468 -0.834 RESID 63 (S): CA 58.590 58.590 61.564 -2.974 RESID 63 (S): CB 63.580 63.580 62.654 0.926 RESID 63 (S): H 8.290 8.290 8.272 0.018 RESID 64 (A): N 126.120 126.120 123.463 2.657 RESID 64 (A): HA 4.407 4.407 4.170 0.237 RESID 64 (A): C 178.376 178.376 178.239 0.137 RESID 64 (A): CA 53.110 53.110 54.624 -1.514 RESID 64 (A): CB 19.350 19.350 18.489 0.861 RESID 64 (A): H 8.300 8.300 7.610 0.690 RESID 65 (T): N 112.880 112.880 112.126 0.754 RESID 65 (T): HA 4.288 4.288 4.168 0.120 RESID 65 (T): C 175.222 175.222 174.820 0.402 RESID 65 (T): CA 62.200 62.200 64.149 -1.949 RESID 65 (T): CB 70.040 70.040 68.674 1.366 RESID 65 (T): H 8.200 8.200 7.704 0.496 RESID 66 (Q): N 122.291 122.291 120.968 1.323 RESID 66 (Q): HA 4.100 4.100 4.415 -0.315 RESID 66 (Q): C 176.660 176.660 176.302 0.358 RESID 66 (Q): CA 57.275 57.275 57.085 0.190 RESID 66 (Q): CB 28.326 28.326 29.431 -1.105 RESID 66 (Q): H 8.418 8.418 7.449 0.969 RESID 67 (A): N 122.730 122.730 122.182 0.548 RESID 67 (A): HA 4.052 4.052 4.264 -0.212 RESID 67 (A): C 179.462 179.462 179.675 -0.213 RESID 67 (A): CA 54.071 54.071 54.468 -0.397 RESID 67 (A): CB 18.405 18.405 18.730 -0.325 RESID 67 (A): H 8.284 8.284 8.422 -0.138 RESID 68 (E): N 119.592 119.592 118.719 0.873 RESID 68 (E): HA 4.079 4.079 4.065 0.014 RESID 68 (E): CA 57.847 57.847 58.489 -0.642 RESID 68 (E): CB 29.997 29.997 29.170 0.827 RESID 68 (E): H 8.078 8.078 8.370 -0.292 RESID 69 (K): N 121.015 121.015 120.185 0.830 RESID 69 (K): HA 4.004 4.004 4.020 -0.016 RESID 69 (K): C 177.871 177.871 178.366 -0.495 RESID 69 (K): CA 58.544 58.544 58.751 -0.207 RESID 69 (K): CB 32.503 32.503 31.973 0.530 RESID 69 (K): H 8.090 8.090 7.954 0.136 RESID 70 (E): N 118.996 118.996 116.326 2.670 RESID 70 (E): HA 4.029 4.029 4.128 -0.099 RESID 70 (E): C 178.364 178.364 177.197 1.167 RESID 70 (E): CA 58.669 58.669 58.735 -0.066 RESID 70 (E): CB 29.550 29.550 29.618 -0.068 RESID 70 (E): H 8.251 8.251 7.618 0.633 RESID 71 (E): N 121.851 121.851 117.161 4.690 RESID 71 (E): HA 4.020 4.020 4.218 -0.198 RESID 71 (E): C 178.705 178.705 178.454 0.251 RESID 71 (E): CA 59.365 59.365 58.090 1.275 RESID 71 (E): CB 29.411 29.411 30.022 -0.611 RESID 71 (E): H 8.005 8.005 7.689 0.316 RESID 72 (V): N 120.572 120.572 120.589 -0.017 RESID 72 (V): HA 3.659 3.659 4.137 -0.478 RESID 72 (V): C 179.869 179.869 177.935 1.934 RESID 72 (V): CA 65.318 65.318 66.580 -1.262 RESID 72 (V): CB 32.241 32.241 31.717 0.524 RESID 72 (V): H 7.844 7.844 7.873 -0.029 RESID 73 (D): N 123.749 123.749 118.619 5.130 RESID 73 (D): HA 4.107 4.107 4.531 -0.424 RESID 73 (D): C 178.853 178.853 177.996 0.857 RESID 73 (D): CA 57.833 57.833 56.885 0.948 RESID 73 (D): CB 39.721 39.721 40.050 -0.329 RESID 73 (D): H 8.602 8.602 8.719 -0.117 RESID 74 (S): N 115.484 115.484 114.895 0.589 RESID 74 (S): HA 4.308 4.308 4.676 -0.368 RESID 74 (S): C 173.357 173.357 175.152 -1.795 RESID 74 (S): CA 61.037 61.037 59.137 1.900 RESID 74 (S): CB 63.406 63.406 63.544 -0.138 RESID 74 (S): H 8.098 8.098 7.378 0.720 RESID 75 (R): N 118.929 118.929 120.608 -1.679 RESID 75 (R): HA 4.698 4.698 4.519 0.179 RESID 75 (R): C 174.593 174.593 174.400 0.193 RESID 75 (R): CA 55.882 55.882 54.668 1.214 RESID 75 (R): CB 30.665 30.665 29.596 1.069 RESID 75 (R): H 7.295 7.295 7.669 -0.374 RESID 76 (S): N 112.430 112.430 113.705 -1.275 RESID 76 (S): HA 6.060 6.060 5.603 0.457 RESID 76 (S): C 172.876 172.876 173.212 -0.336 RESID 76 (S): CA 57.140 57.140 56.389 0.751 RESID 76 (S): CB 66.790 66.790 67.312 -0.522 RESID 76 (S): H 7.480 7.480 7.737 -0.257 RESID 77 (I): N 113.480 113.480 114.601 -1.121 RESID 77 (I): HA 5.040 5.040 5.028 0.012 RESID 77 (I): C 173.901 173.901 173.653 0.248 RESID 77 (I): CA 59.300 59.300 60.035 -0.735 RESID 77 (I): CB 41.100 41.100 41.665 -0.565 RESID 77 (I): H 8.910 8.910 8.600 0.310 RESID 78 (Y): N 123.410 123.410 126.792 -3.382 RESID 78 (Y): HA 5.288 5.288 4.936 0.352 RESID 78 (Y): C 173.904 173.904 174.121 -0.217 RESID 78 (Y): CA 56.100 56.100 56.577 -0.477 RESID 78 (Y): CB 41.270 41.270 40.597 0.673 RESID 78 (Y): H 9.200 9.200 9.255 -0.055 RESID 79 (V): N 127.570 127.570 129.063 -1.493 RESID 79 (V): HA 4.903 4.903 4.649 0.254 RESID 79 (V): C 174.037 174.037 175.091 -1.054 RESID 79 (V): CA 60.220 60.220 61.337 -1.117 RESID 79 (V): CB 33.800 33.800 31.817 1.983 RESID 79 (V): H 9.020 9.020 8.732 0.288 RESID 80 (G): N 112.870 112.870 113.076 -0.206 RESID 80 (G): C 173.042 173.042 172.951 0.091 RESID 80 (G): CA 43.730 43.730 42.748 0.982 RESID 80 (G): H 9.660 9.660 9.042 0.618 RESID 81 (N): N 116.490 116.490 115.890 0.600 RESID 81 (N): HA 4.187 4.187 4.336 -0.149 RESID 81 (N): C 173.561 173.561 174.387 -0.826 RESID 81 (N): CA 53.290 53.290 54.264 -0.974 RESID 81 (N): CB 37.640 37.640 38.005 -0.365 RESID 81 (N): H 7.910 7.910 9.088 -1.178 RESID 82 (V): N 116.730 116.730 115.177 1.553 RESID 82 (V): HA 3.415 3.415 3.945 -0.530 RESID 82 (V): C 176.957 176.957 175.275 1.682 RESID 82 (V): CA 61.610 61.610 61.638 -0.028 RESID 82 (V): CB 31.660 31.660 32.270 -0.610 RESID 82 (V): H 7.340 7.340 7.574 -0.234 RESID 83 (D): N 130.560 130.560 120.729 9.831 RESID 83 (D): HA 5.600 5.600 4.358 1.242 RESID 83 (D): CA 55.780 55.780 53.381 2.399 RESID 83 (D): CB 44.330 44.330 42.191 2.139 RESID 83 (D): H 8.870 8.870 8.394 0.476 RESID 84 (Y): N 125.410 125.410 122.421 2.989 RESID 84 (Y): HA 4.389 4.389 4.210 0.179 RESID 84 (Y): C 176.793 176.793 175.168 1.625 RESID 84 (Y): CA 58.920 58.920 58.639 0.281 RESID 84 (Y): CB 37.110 37.110 37.617 -0.507 RESID 84 (Y): H 8.160 8.160 8.023 0.137 RESID 85 (A): N 120.500 120.500 119.873 0.627 RESID 85 (A): HA 4.258 4.258 4.373 -0.115 RESID 85 (A): C 178.380 178.380 177.039 1.341 RESID 85 (A): CA 52.010 52.010 51.114 0.896 RESID 85 (A): CB 19.060 19.060 19.118 -0.058 RESID 85 (A): H 8.770 8.770 8.165 0.605 RESID 86 (C): N 117.350 117.350 118.855 -1.505 RESID 86 (C): HA 4.340 4.340 4.298 0.042 RESID 86 (C): C 174.871 174.871 174.940 -0.069 RESID 86 (C): CA 60.640 60.640 58.466 2.174 RESID 86 (C): CB 27.700 27.700 28.643 -0.943 RESID 86 (C): H 7.610 7.610 7.402 0.208 RESID 87 (T): N 114.580 114.580 117.000 -2.420 RESID 87 (T): HA 4.811 4.811 4.696 0.115 RESID 87 (T): C 174.044 174.044 173.763 0.281 RESID 87 (T): CA 58.900 58.900 58.950 -0.049 RESID 87 (T): CB 68.920 68.920 69.421 -0.501 RESID 87 (T): H 8.170 8.170 9.146 -0.976 RESID 88 (P): HA 3.990 3.990 4.118 -0.128 RESID 88 (P): CA 65.876 65.876 65.400 0.476 RESID 88 (P): CB 31.403 31.403 31.893 -0.490 RESID 89 (E): N 116.830 116.830 118.041 -1.211 RESID 89 (E): HA 4.014 4.014 4.067 -0.053 RESID 89 (E): C 178.625 178.625 178.817 -0.192 RESID 89 (E): CA 60.750 60.750 59.824 0.926 RESID 89 (E): CB 28.880 28.880 28.937 -0.057 RESID 89 (E): H 8.730 8.730 8.920 -0.190 RESID 90 (E): N 121.420 121.420 118.729 2.691 RESID 90 (E): HA 4.007 4.007 4.076 -0.069 RESID 90 (E): C 179.643 179.643 179.161 0.482 RESID 90 (E): CA 59.460 59.460 58.870 0.590 RESID 90 (E): CB 31.050 31.050 29.107 1.943 RESID 90 (E): H 7.910 7.910 7.710 0.200 RESID 91 (V): N 119.490 119.490 120.812 -1.322 RESID 91 (V): HA 3.583 3.583 3.220 0.363 RESID 91 (V): C 177.513 177.513 177.377 0.136 RESID 91 (V): CA 66.740 66.740 65.934 0.806 RESID 91 (V): CB 31.280 31.280 31.724 -0.444 RESID 91 (V): H 7.580 7.580 7.095 0.485 RESID 92 (Q): N 119.870 119.870 118.881 0.989 RESID 92 (Q): HA 3.696 3.696 3.958 -0.262 RESID 92 (Q): C 177.791 177.791 178.226 -0.435 RESID 92 (Q): CA 60.560 60.560 58.699 1.861 RESID 92 (Q): CB 27.620 27.620 28.135 -0.515 RESID 92 (Q): H 8.750 8.750 8.160 0.590 RESID 93 (Q): N 116.050 116.050 117.845 -1.795 RESID 93 (Q): HA 4.005 4.005 4.025 -0.020 RESID 93 (Q): C 177.995 177.995 177.610 0.385 RESID 93 (Q): CA 58.650 58.650 58.276 0.374 RESID 93 (Q): CB 28.290 28.290 28.463 -0.173 RESID 93 (Q): H 8.370 8.370 8.331 0.039 RESID 94 (H): N 119.340 119.340 120.386 -1.046 RESID 94 (H): HA 4.046 4.046 4.412 -0.366 RESID 94 (H): C 176.123 176.123 177.275 -1.152 RESID 94 (H): CA 59.600 59.600 59.370 0.230 RESID 94 (H): CB 32.070 32.070 30.442 1.628 RESID 94 (H): H 7.720 7.720 7.374 0.346 RESID 95 (F): HA 4.550 4.550 5.115 -0.565 RESID 95 (F): CA 58.862 58.862 57.420 1.442 RESID 95 (F): CB 40.836 40.836 37.544 3.292 RESID 96 (Q): N 120.730 120.730 119.710 1.020 RESID 96 (Q): HA 4.162 4.162 4.496 -0.334 RESID 96 (Q): C 176.205 176.205 177.142 -0.937 RESID 96 (Q): CA 58.720 58.720 57.807 0.913 RESID 96 (Q): CB 27.910 27.910 28.324 -0.414 RESID 96 (Q): H 7.800 7.800 7.683 0.117 RESID 97 (S): N 113.500 113.500 115.303 -1.803 RESID 97 (S): HA 4.318 4.318 4.227 0.091 RESID 97 (S): C 175.901 175.901 175.217 0.684 RESID 97 (S): CA 59.720 59.720 60.880 -1.160 RESID 97 (S): CB 62.380 62.380 63.284 -0.904 RESID 97 (S): H 8.380 8.380 7.880 0.500 RESID 98 (C): N 119.480 119.480 117.736 1.744 RESID 98 (C): HA 4.076 4.076 4.427 -0.351 RESID 98 (C): C 173.946 173.946 174.843 -0.897 RESID 98 (C): CA 61.130 61.130 59.631 1.499 RESID 98 (C): CB 28.890 28.890 29.130 -0.240 RESID 98 (C): H 8.180 8.180 7.472 0.708 RESID 99 (G): N 104.740 104.740 106.957 -2.217 RESID 99 (G): C 170.284 170.284 172.106 -1.822 RESID 99 (G): CA 44.340 44.340 44.355 -0.015 RESID 99 (G): H 7.370 7.370 7.998 -0.628 RESID 100 (T): N 118.030 118.030 116.995 1.035 RESID 100 (T): HA 4.276 4.276 3.933 0.343 RESID 100 (T): C 175.012 175.012 173.772 1.240 RESID 100 (T): CA 63.640 63.640 62.083 1.557 RESID 100 (T): CB 68.070 68.070 68.568 -0.498 RESID 100 (T): H 10.040 10.040 8.014 2.026 RESID 101 (V): N 130.480 130.480 123.683 6.797 RESID 101 (V): HA 3.740 3.740 4.222 -0.482 RESID 101 (V): C 175.150 175.150 174.600 0.550 RESID 101 (V): CA 63.410 63.410 59.937 3.473 RESID 101 (V): CB 32.480 32.480 33.533 -1.053 RESID 101 (V): H 9.160 9.160 8.178 0.982 RESID 102 (N): N 127.580 127.580 128.695 -1.115 RESID 102 (N): HA 4.781 4.781 4.873 -0.092 RESID 102 (N): C 174.958 174.958 175.265 -0.307 RESID 102 (N): CA 53.820 53.820 54.749 -0.929 RESID 102 (N): CB 40.800 40.800 40.397 0.403 RESID 102 (N): H 9.510 9.510 9.347 0.163 RESID 103 (R): N 115.420 115.420 118.603 -3.183 RESID 103 (R): HA 4.424 4.424 4.719 -0.295 RESID 103 (R): C 173.481 173.481 173.690 -0.209 RESID 103 (R): CA 56.220 56.220 54.193 2.027 RESID 103 (R): CB 33.790 33.790 33.843 -0.053 RESID 103 (R): H 7.460 7.460 8.005 -0.545 RESID 104 (V): N 125.340 125.340 122.286 3.054 RESID 104 (V): HA 4.623 4.623 4.943 -0.320 RESID 104 (V): C 174.574 174.574 174.686 -0.112 RESID 104 (V): CA 61.340 61.340 60.460 0.880 RESID 104 (V): CB 34.240 34.240 35.381 -1.141 RESID 104 (V): H 8.680 8.680 8.441 0.239 RESID 105 (T): N 123.560 123.560 124.633 -1.073 RESID 105 (T): HA 4.505 4.505 4.665 -0.160 RESID 105 (T): C 173.548 173.548 172.712 0.836 RESID 105 (T): CA 61.250 61.250 61.214 0.036 RESID 105 (T): CB 70.950 70.950 70.917 0.033 RESID 105 (T): H 8.950 8.950 7.711 1.239 RESID 106 (I): N 128.490 128.490 126.803 1.687 RESID 106 (I): HA 4.113 4.113 5.115 -1.002 RESID 106 (I): C 175.683 175.683 174.270 1.413 RESID 106 (I): CA 61.250 61.250 59.183 2.067 RESID 106 (I): CB 37.080 37.080 40.603 -3.523 RESID 106 (I): H 9.090 9.090 8.503 0.587 RESID 107 (L): N 129.960 129.960 130.145 -0.185 RESID 107 (L): HA 4.371 4.371 4.946 -0.575 RESID 107 (L): C 176.597 176.597 174.823 1.774 RESID 107 (L): CA 54.764 54.764 54.143 0.621 RESID 107 (L): CB 41.380 41.380 46.336 -4.956 RESID 107 (L): H 8.100 8.100 9.330 -1.230 RESID 108 (T): N 120.520 120.520 119.553 0.967 RESID 108 (T): HA 5.052 5.052 4.492 0.560 RESID 108 (T): C 174.742 174.742 173.283 1.459 RESID 108 (T): CA 59.150 59.150 61.488 -2.338 RESID 108 (T): CB 72.610 72.610 69.280 3.330 RESID 108 (T): H 8.770 8.770 8.328 0.442 RESID 109 (D): N 120.490 120.490 125.698 -5.208 RESID 109 (D): HA 4.699 4.699 4.667 0.032 RESID 109 (D): C 178.486 178.486 176.286 2.200 RESID 109 (D): CA 52.180 52.180 54.368 -2.188 RESID 109 (D): CB 41.900 41.900 42.267 -0.367 RESID 109 (D): H 8.780 8.780 8.781 -0.001 RESID 110 (K): HA 4.046 4.046 4.621 -0.575 RESID 110 (K): CA 58.126 58.126 55.298 2.828 RESID 110 (K): CB 31.111 31.111 30.799 0.312 RESID 111 (F): N 119.280 119.280 120.058 -0.778 RESID 111 (F): HA 4.739 4.739 4.734 0.005 RESID 111 (F): C 176.204 176.204 176.080 0.124 RESID 111 (F): CA 57.000 57.000 58.059 -1.059 RESID 111 (F): CB 38.870 38.870 40.575 -1.705 RESID 111 (F): H 8.140 8.140 8.923 -0.783 RESID 112 (G): N 108.500 108.500 107.601 0.899 RESID 112 (G): C 174.044 174.044 173.868 0.176 RESID 112 (G): CA 45.310 45.310 44.837 0.474 RESID 112 (G): H 8.160 8.160 7.909 0.251 RESID 113 (Q): N 121.800 121.800 120.209 1.591 RESID 113 (Q): HA 4.657 4.657 4.824 -0.167 RESID 113 (Q): C 173.975 173.975 173.918 0.057 RESID 113 (Q): CA 52.860 52.860 52.464 0.396 RESID 113 (Q): CB 28.210 28.210 29.222 -1.012 RESID 113 (Q): H 8.550 8.550 8.978 -0.428 RESID 114 (P): HA 4.375 4.375 4.296 0.079 RESID 114 (P): CA 63.139 63.139 63.271 -0.132 RESID 114 (P): CB 32.503 32.503 31.258 1.245 RESID 115 (K): N 118.340 118.340 124.614 -6.274 RESID 115 (K): HA 4.476 4.476 3.884 0.592 RESID 115 (K): C 176.793 176.793 177.712 -0.919 RESID 115 (K): CA 56.210 56.210 56.910 -0.701 RESID 115 (K): CB 34.450 34.450 32.930 1.520 RESID 115 (K): H 8.230 8.230 7.837 0.393 RESID 116 (G): N 108.590 108.590 105.579 3.011 RESID 116 (G): C 173.334 173.334 174.726 -1.392 RESID 116 (G): CA 45.450 45.450 44.615 0.835 RESID 116 (G): H 8.970 8.970 8.112 0.858 RESID 117 (F): N 115.720 115.720 121.713 -5.993 RESID 117 (F): HA 5.602 5.602 4.388 1.214 RESID 117 (F): C 173.203 173.203 174.757 -1.554 RESID 117 (F): CA 55.280 55.280 58.377 -3.097 RESID 117 (F): CB 44.290 44.290 37.934 6.356 RESID 117 (F): H 7.390 7.390 7.233 0.157 RESID 118 (A): N 120.800 120.800 126.282 -5.482 RESID 118 (A): HA 5.216 5.216 5.745 -0.529 RESID 118 (A): C 175.150 175.150 175.136 0.014 RESID 118 (A): CA 50.100 50.100 50.748 -0.648 RESID 118 (A): CB 23.490 23.490 23.509 -0.019 RESID 118 (A): H 9.290 9.290 8.149 1.141 RESID 119 (Y): N 116.410 116.410 114.912 1.498 RESID 119 (Y): HA 5.929 5.929 5.638 0.291 RESID 119 (Y): C 176.163 176.163 173.421 2.742 RESID 119 (Y): CA 54.730 54.730 56.471 -1.741 RESID 119 (Y): CB 40.530 40.530 41.200 -0.670 RESID 119 (Y): H 8.690 8.690 8.022 0.668 RESID 120 (V): N 122.040 122.040 118.675 3.365 RESID 120 (V): HA 4.313 4.313 5.194 -0.881 RESID 120 (V): C 172.571 172.571 175.010 -2.439 RESID 120 (V): CA 61.570 61.570 59.677 1.893 RESID 120 (V): CB 33.090 33.090 34.609 -1.519 RESID 120 (V): H 8.180 8.180 8.130 0.050 RESID 121 (E): N 127.660 127.660 122.760 4.900 RESID 121 (E): HA 4.756 4.756 5.306 -0.550 RESID 121 (E): C 175.608 175.608 174.757 0.851 RESID 121 (E): CA 54.320 54.320 54.003 0.317 RESID 121 (E): CB 32.770 32.770 33.729 -0.959 RESID 121 (E): H 8.540 8.540 9.071 -0.531 RESID 122 (F): N 127.040 127.040 119.147 7.893 RESID 122 (F): HA 5.243 5.243 4.829 0.414 RESID 122 (F): C 175.428 175.428 174.446 0.982 RESID 122 (F): CA 56.960 56.960 56.779 0.181 RESID 122 (F): CB 41.970 41.970 42.667 -0.697 RESID 122 (F): H 9.140 9.140 8.460 0.680 RESID 123 (V): N 119.520 119.520 120.899 -1.379 RESID 123 (V): HA 3.707 3.707 3.919 -0.212 RESID 123 (V): C 176.096 176.096 175.635 0.461 RESID 123 (V): CA 65.913 65.913 64.478 1.435 RESID 123 (V): CB 33.312 33.312 31.664 1.648 RESID 123 (V): H 8.460 8.460 7.188 1.272 RESID 124 (E): N 117.650 117.650 118.327 -0.677 RESID 124 (E): HA 4.547 4.547 4.364 0.183 RESID 124 (E): C 177.173 177.173 177.881 -0.708 RESID 124 (E): CA 55.740 55.740 56.816 -1.076 RESID 124 (E): CB 30.290 30.290 30.741 -0.451 RESID 124 (E): H 8.820 8.820 7.957 0.863 RESID 125 (I): N 122.410 122.410 124.613 -2.203 RESID 125 (I): HA 3.887 3.887 3.868 0.019 RESID 125 (I): C 178.479 178.479 177.418 1.061 RESID 125 (I): CA 64.710 64.710 64.773 -0.063 RESID 125 (I): CB 38.530 38.530 37.863 0.667 RESID 125 (I): H 8.640 8.640 8.606 0.034 RESID 126 (D): N 119.400 119.400 119.841 -0.441 RESID 126 (D): HA 4.313 4.313 4.329 -0.016 RESID 126 (D): C 176.586 176.586 177.921 -1.335 RESID 126 (D): CA 56.070 56.070 57.796 -1.726 RESID 126 (D): CB 40.120 40.120 40.533 -0.413 RESID 126 (D): H 8.490 8.490 8.441 0.049 RESID 127 (A): N 119.890 119.890 121.987 -2.097 RESID 127 (A): HA 3.807 3.807 4.037 -0.230 RESID 127 (A): C 179.181 179.181 179.387 -0.206 RESID 127 (A): CA 54.610 54.610 54.876 -0.266 RESID 127 (A): CB 20.110 20.110 18.489 1.621 RESID 127 (A): H 7.240 7.240 7.991 -0.751 RESID 128 (V): N 116.730 116.730 119.004 -2.274 RESID 128 (V): HA 3.142 3.142 3.646 -0.504 RESID 128 (V): C 176.945 176.945 177.118 -0.173 RESID 128 (V): CA 66.930 66.930 65.695 1.236 RESID 128 (V): CB 31.670 31.670 31.778 -0.108 RESID 128 (V): H 7.340 7.340 7.554 -0.214 RESID 129 (Q): N 115.050 115.050 119.884 -4.834 RESID 129 (Q): HA 3.941 3.941 3.939 0.002 RESID 129 (Q): C 178.764 178.764 178.395 0.369 RESID 129 (Q): CA 58.560 58.560 59.642 -1.082 RESID 129 (Q): CB 27.920 27.920 28.351 -0.431 RESID 129 (Q): H 7.280 7.280 8.563 -1.283 RESID 130 (N): N 116.050 116.050 117.775 -1.725 RESID 130 (N): HA 4.450 4.450 4.487 -0.037 RESID 130 (N): C 177.652 177.652 177.357 0.295 RESID 130 (N): CA 55.400 55.400 56.064 -0.664 RESID 130 (N): CB 37.370 37.370 38.541 -1.171 RESID 130 (N): H 7.000 7.000 7.821 -0.821 RESID 131 (A): N 124.180 124.180 122.952 1.228 RESID 131 (A): HA 4.288 4.288 4.092 0.196 RESID 131 (A): C 180.149 180.149 179.514 0.635 RESID 131 (A): CA 55.300 55.300 54.657 0.643 RESID 131 (A): CB 19.400 19.400 18.819 0.581 RESID 131 (A): H 8.340 8.340 7.490 0.850 RESID 132 (L): N 117.570 117.570 116.053 1.517 RESID 132 (L): HA 3.929 3.929 4.096 -0.167 RESID 132 (L): C 180.273 180.273 178.190 2.083 RESID 132 (L): CA 57.940 57.940 57.152 0.788 RESID 132 (L): CB 40.600 40.600 41.582 -0.982 RESID 132 (L): H 8.080 8.080 8.137 -0.057 RESID 133 (L): N 117.250 117.250 119.654 -2.404 RESID 133 (L): HA 4.347 4.347 4.206 0.141 RESID 133 (L): C 177.652 177.652 177.175 0.477 RESID 133 (L): CA 56.130 56.130 57.281 -1.151 RESID 133 (L): CB 40.630 40.630 43.120 -2.490 RESID 133 (L): H 7.250 7.250 7.246 0.004 RESID 134 (L): N 117.420 117.420 118.382 -0.962 RESID 134 (L): HA 4.509 4.509 4.480 0.029 RESID 134 (L): C 177.787 177.787 174.955 2.832 RESID 134 (L): CA 54.430 54.430 54.511 -0.081 RESID 134 (L): CB 44.540 44.540 41.794 2.746 RESID 134 (L): H 8.000 8.000 7.951 0.049 RESID 135 (N): N 120.280 120.280 120.302 -0.022 RESID 135 (N): HA 4.344 4.344 4.875 -0.531 RESID 135 (N): C 174.454 174.454 174.560 -0.106 RESID 135 (N): CA 56.680 56.680 53.587 3.093 RESID 135 (N): CB 39.440 39.440 41.125 -1.685 RESID 135 (N): H 7.520 7.520 8.690 -1.170 RESID 136 (E): N 118.740 118.740 121.339 -2.599 RESID 136 (E): HA 4.015 4.015 4.316 -0.301 RESID 136 (E): C 175.964 175.964 176.333 -0.369 RESID 136 (E): CA 59.150 59.150 57.265 1.885 RESID 136 (E): CB 29.163 29.163 28.210 0.952 RESID 136 (E): H 8.660 8.660 8.463 0.197 RESID 137 (T): N 108.510 108.510 118.470 -9.960 RESID 137 (T): HA 4.508 4.508 4.503 0.005 RESID 137 (T): C 173.064 173.064 173.925 -0.861 RESID 137 (T): CA 61.590 61.590 62.879 -1.289 RESID 137 (T): CB 71.590 71.590 71.317 0.273 RESID 137 (T): H 7.530 7.530 8.238 -0.708 RESID 138 (E): N 119.500 119.500 122.208 -2.708 RESID 138 (E): HA 4.876 4.876 4.960 -0.084 RESID 138 (E): C 175.568 175.568 174.401 1.167 RESID 138 (E): CA 55.800 55.800 55.919 -0.119 RESID 138 (E): CB 31.960 31.960 32.516 -0.556 RESID 138 (E): H 8.400 8.400 8.389 0.011 RESID 139 (L): N 124.350 124.350 125.183 -0.833 RESID 139 (L): HA 4.475 4.475 4.662 -0.187 RESID 139 (L): C 176.818 176.818 175.972 0.846 RESID 139 (L): CA 54.020 54.020 54.355 -0.335 RESID 139 (L): CB 44.650 44.650 44.377 0.273 RESID 139 (L): H 8.640 8.640 9.146 -0.506 RESID 140 (H): N 131.790 131.790 123.030 8.760 RESID 140 (H): HA 4.569 4.569 4.134 0.435 RESID 140 (H): C 176.532 176.532 175.003 1.529 RESID 140 (H): CA 56.379 56.379 57.227 -0.848 RESID 140 (H): CB 28.840 28.840 29.190 -0.350 RESID 140 (H): H 9.990 9.990 9.243 0.747 RESID 141 (G): N 102.360 102.360 102.672 -0.312 RESID 141 (G): C 173.520 173.520 174.352 -0.832 RESID 141 (G): CA 45.460 45.460 45.172 0.288 RESID 141 (G): H 8.810 8.810 8.292 0.518 RESID 142 (R): N 118.870 118.870 119.202 -0.332 RESID 142 (R): HA 4.592 4.592 4.697 -0.105 RESID 142 (R): C 174.454 174.454 174.688 -0.234 RESID 142 (R): CA 54.160 54.160 54.250 -0.090 RESID 142 (R): CB 33.620 33.620 32.697 0.923 RESID 142 (R): H 7.450 7.450 8.138 -0.688 RESID 143 (Q): N 119.460 119.460 118.306 1.154 RESID 143 (Q): HA 4.341 4.341 4.553 -0.212 RESID 143 (Q): C 175.864 175.864 174.275 1.589 RESID 143 (Q): CA 55.288 55.288 54.938 0.350 RESID 143 (Q): CB 29.500 29.500 31.040 -1.540 RESID 143 (Q): H 8.480 8.480 8.437 0.043 RESID 144 (L): N 126.570 126.570 115.233 11.337 RESID 144 (L): HA 4.499 4.499 5.074 -0.575 RESID 144 (L): C 177.321 177.321 175.615 1.706 RESID 144 (L): CA 54.785 54.785 52.523 2.262 RESID 144 (L): CB 44.220 44.220 44.425 -0.205 RESID 144 (L): H 9.120 9.120 8.075 1.045 RESID 145 (K): N 121.040 121.040 120.846 0.194 RESID 145 (K): HA 5.189 5.189 4.777 0.412 RESID 145 (K): C 177.374 177.374 174.755 2.619 RESID 145 (K): CA 53.810 53.810 55.182 -1.372 RESID 145 (K): CB 33.710 33.710 35.420 -1.710 RESID 145 (K): H 7.770 7.770 8.910 -1.140 RESID 146 (V): N 125.710 125.710 128.917 -3.207 RESID 146 (V): HA 4.966 4.966 5.242 -0.276 RESID 146 (V): C 174.315 174.315 175.359 -1.044 RESID 146 (V): CA 61.830 61.830 61.096 0.734 RESID 146 (V): CB 34.760 34.760 33.523 1.237 RESID 146 (V): H 9.150 9.150 8.907 0.243 RESID 147 (S): N 120.350 120.350 122.656 -2.306 RESID 147 (S): HA 4.785 4.785 4.815 -0.030 RESID 147 (S): C 172.875 172.875 173.641 -0.766 RESID 147 (S): CA 56.820 56.820 56.129 0.691 RESID 147 (S): CB 66.290 66.290 66.835 -0.545 RESID 147 (S): H 9.010 9.010 8.963 0.047 RESID 148 (A): N 124.950 124.950 126.829 -1.879 RESID 148 (A): HA 4.380 4.380 4.365 0.015 RESID 148 (A): C 177.449 177.449 178.117 -0.668 RESID 148 (A): CA 53.030 53.030 52.452 0.578 RESID 148 (A): CB 18.838 18.838 19.251 -0.413 RESID 148 (A): H 9.000 9.000 8.737 0.263 RESID 149 (K): N 123.420 123.420 126.322 -2.902 RESID 149 (K): HA 4.066 4.066 4.231 -0.165 RESID 149 (K): C 175.910 175.910 175.816 0.094 RESID 149 (K): CA 58.420 58.420 54.852 3.568 RESID 149 (K): CB 33.723 33.723 32.279 1.444 RESID 149 (K): H 8.200 8.200 8.663 -0.463 RESID 150 (R): N 120.500 120.500 122.938 -2.438 RESID 150 (R): HA 4.313 4.313 4.449 -0.136 RESID 150 (R): C 175.579 175.579 176.299 -0.720 RESID 150 (R): CA 55.640 55.640 55.127 0.513 RESID 150 (R): CB 30.980 30.980 28.017 2.963 RESID 150 (R): H 8.360 8.360 7.663 0.697 RESID 151 (T): N 116.330 116.330 118.601 -2.271 RESID 151 (T): HA 4.239 4.239 4.189 0.050 RESID 151 (T): C 173.848 173.848 173.219 0.629 RESID 151 (T): CA 61.780 61.780 63.011 -1.230 RESID 151 (T): CB 69.350 69.350 69.655 -0.305 RESID 151 (T): H 8.100 8.100 8.232 -0.132 RESID 152 (N): N 121.180 121.180 121.198 -0.018 RESID 152 (N): HA 4.640 4.640 4.761 -0.121 RESID 152 (N): C 174.129 174.129 173.990 0.139 RESID 152 (N): CA 53.150 53.150 52.664 0.486 RESID 152 (N): CB 38.890 38.890 40.364 -1.474 RESID 152 (N): H 8.360 8.360 8.076 0.284 RESID 153 (I): N 122.730 122.730 119.758 2.972 RESID 153 (I): HA 4.390 4.390 4.471 -0.081 RESID 153 (I): C 174.354 174.354 174.129 0.225 RESID 153 (I): CA 58.720 58.720 59.808 -1.088 RESID 153 (I): CB 38.890 38.890 37.456 1.434 RESID 153 (I): H 8.030 8.030 8.253 -0.223 N HA C CA CB H RESID 42 (L): -1.680 -0.052 1.579 0.507 1.023 -0.196 RESID 43 (R): -2.713 -0.254 0.736 4.068 -0.614 0.224 RESID 45 (M): 4.955 -0.374 ----- -0.042 -4.122 0.341 RESID 46 (Q): 1.044 0.298 ----- -2.846 0.605 0.154 RESID 47 (A): 1.448 0.064 -0.644 -0.760 1.170 0.145 RESID 48 (K): 1.788 -0.185 ----- -0.239 0.231 0.166 RESID 49 (V): -0.569 0.470 ----- -3.334 0.632 0.473 RESID 50 (E): 0.609 0.264 -1.445 -3.240 1.851 0.544 RESID 51 (K): 3.709 -0.008 -1.305 -1.679 -3.303 0.178 RESID 52 (E): 2.006 0.205 -3.022 -1.198 1.204 0.403 RESID 53 (M): 6.241 -0.174 -1.597 -2.995 0.904 -0.170 RESID 54 (G): 4.355 ----- -0.163 0.570 ----- 0.771 RESID 55 (A): -0.390 -0.438 -0.313 1.105 0.070 0.507 RESID 56 (V): 3.479 0.350 1.320 -1.915 1.534 0.457 RESID 57 (Q): 8.445 0.162 -1.308 -2.126 1.611 0.408 RESID 58 (D): 1.893 -0.599 -1.751 -1.127 -1.292 0.378 RESID 59 (S): -0.151 0.154 -0.737 -2.605 0.072 -0.193 RESID 60 (S): 2.831 -0.067 0.571 0.869 1.730 0.078 RESID 61 (S): 1.603 0.146 -1.682 -1.841 0.267 0.907 RESID 62 (T): -1.407 0.252 -1.420 -3.616 0.987 0.482 RESID 63 (S): 0.012 0.265 -0.834 -2.974 0.926 0.018 RESID 64 (A): 2.657 0.237 0.137 -1.514 0.861 0.690 RESID 65 (T): 0.754 0.120 0.402 -1.949 1.366 0.496 RESID 66 (Q): 1.323 -0.315 0.358 0.190 -1.105 0.969 RESID 67 (A): 0.548 -0.212 -0.213 -0.397 -0.325 -0.138 RESID 68 (E): 0.873 0.014 ----- -0.642 0.827 -0.292 RESID 69 (K): 0.830 -0.016 -0.495 -0.207 0.530 0.136 RESID 70 (E): 2.670 -0.099 1.167 -0.066 -0.068 0.633 RESID 71 (E): 4.690 -0.198 0.251 1.275 -0.611 0.316 RESID 72 (V): -0.017 -0.478 1.934 -1.262 0.524 -0.029 RESID 73 (D): 5.130 -0.424 0.857 0.948 -0.329 -0.117 RESID 74 (S): 0.589 -0.368 -1.795 1.900 -0.138 0.720 RESID 75 (R): -1.679 0.179 0.193 1.214 1.069 -0.374 RESID 76 (S): -1.275 0.457 -0.336 0.751 -0.522 -0.257 RESID 77 (I): -1.121 0.012 0.248 -0.735 -0.565 0.310 RESID 78 (Y): -3.382 0.352 -0.217 -0.477 0.673 -0.055 RESID 79 (V): -1.493 0.254 -1.054 -1.117 1.983 0.288 RESID 80 (G): -0.206 ----- 0.091 0.982 ----- 0.618 RESID 81 (N): 0.600 -0.149 -0.826 -0.974 -0.365 -1.178 RESID 82 (V): 1.553 -0.530 1.682 -0.028 -0.610 -0.234 RESID 83 (D): 9.831 1.242 ----- 2.399 2.139 0.476 RESID 84 (Y): 2.989 0.179 1.625 0.281 -0.507 0.137 RESID 85 (A): 0.627 -0.115 1.341 0.896 -0.058 0.605 RESID 86 (C): -1.505 0.042 -0.069 2.174 -0.943 0.208 RESID 87 (T): -2.420 0.115 0.281 -0.049 -0.501 -0.976 RESID 88 (P): ----- -0.128 ----- 0.476 -0.490 ----- RESID 89 (E): -1.211 -0.053 -0.192 0.926 -0.057 -0.190 RESID 90 (E): 2.691 -0.069 0.482 0.590 1.943 0.200 RESID 91 (V): -1.322 0.363 0.136 0.806 -0.444 0.485 RESID 92 (Q): 0.989 -0.262 -0.435 1.861 -0.515 0.590 RESID 93 (Q): -1.795 -0.020 0.385 0.374 -0.173 0.039 RESID 94 (H): -1.046 -0.366 -1.152 0.230 1.628 0.346 RESID 95 (F): ----- -0.565 ----- 1.442 3.292 ----- RESID 96 (Q): 1.020 -0.334 -0.937 0.913 -0.414 0.117 RESID 97 (S): -1.803 0.091 0.684 -1.160 -0.904 0.500 RESID 98 (C): 1.744 -0.351 -0.897 1.499 -0.240 0.708 RESID 99 (G): -2.217 ----- -1.822 -0.015 ----- -0.628 RESID 100 (T): 1.035 0.343 1.240 1.557 -0.498 2.026 RESID 101 (V): 6.797 -0.482 0.550 3.473 -1.053 0.982 RESID 102 (N): -1.115 -0.092 -0.307 -0.929 0.403 0.163 RESID 103 (R): -3.183 -0.295 -0.209 2.027 -0.053 -0.545 RESID 104 (V): 3.054 -0.320 -0.112 0.880 -1.141 0.239 RESID 105 (T): -1.073 -0.160 0.836 0.036 0.033 1.239 RESID 106 (I): 1.687 -1.002 1.413 2.067 -3.523 0.587 RESID 107 (L): -0.185 -0.575 1.774 0.621 -4.956 -1.230 RESID 108 (T): 0.967 0.560 1.459 -2.338 3.330 0.442 RESID 109 (D): -5.208 0.032 2.200 -2.188 -0.367 -0.001 RESID 110 (K): ----- -0.575 ----- 2.828 0.312 ----- RESID 111 (F): -0.778 0.005 0.124 -1.059 -1.705 -0.783 RESID 112 (G): 0.899 ----- 0.176 0.474 ----- 0.251 RESID 113 (Q): 1.591 -0.167 0.057 0.396 -1.012 -0.428 RESID 114 (P): ----- 0.079 ----- -0.132 1.245 ----- RESID 115 (K): -6.274 0.592 -0.919 -0.701 1.520 0.393 RESID 116 (G): 3.011 ----- -1.392 0.835 ----- 0.858 RESID 117 (F): -5.993 1.214 -1.554 -3.097 6.356 0.157 RESID 118 (A): -5.482 -0.529 0.014 -0.648 -0.019 1.141 RESID 119 (Y): 1.498 0.291 2.742 -1.741 -0.670 0.668 RESID 120 (V): 3.365 -0.881 -2.439 1.893 -1.519 0.050 RESID 121 (E): 4.900 -0.550 0.851 0.317 -0.959 -0.531 RESID 122 (F): 7.893 0.414 0.982 0.181 -0.697 0.680 RESID 123 (V): -1.379 -0.212 0.461 1.435 1.648 1.272 RESID 124 (E): -0.677 0.183 -0.708 -1.076 -0.451 0.863 RESID 125 (I): -2.203 0.019 1.061 -0.063 0.667 0.034 RESID 126 (D): -0.441 -0.016 -1.335 -1.726 -0.413 0.049 RESID 127 (A): -2.097 -0.230 -0.206 -0.266 1.621 -0.751 RESID 128 (V): -2.274 -0.504 -0.173 1.236 -0.108 -0.214 RESID 129 (Q): -4.834 0.002 0.369 -1.082 -0.431 -1.283 RESID 130 (N): -1.725 -0.037 0.295 -0.664 -1.171 -0.821 RESID 131 (A): 1.228 0.196 0.635 0.643 0.581 0.850 RESID 132 (L): 1.517 -0.167 2.083 0.788 -0.982 -0.057 RESID 133 (L): -2.404 0.141 0.477 -1.151 -2.490 0.004 RESID 134 (L): -0.962 0.029 2.832 -0.081 2.746 0.049 RESID 135 (N): -0.022 -0.531 -0.106 3.093 -1.685 -1.170 RESID 136 (E): -2.599 -0.301 -0.369 1.885 0.952 0.197 RESID 137 (T): -9.960 0.005 -0.861 -1.289 0.273 -0.708 RESID 138 (E): -2.708 -0.084 1.167 -0.119 -0.556 0.011 RESID 139 (L): -0.833 -0.187 0.846 -0.335 0.273 -0.506 RESID 140 (H): 8.760 0.435 1.529 -0.848 -0.350 0.747 RESID 141 (G): -0.312 ----- -0.832 0.288 ----- 0.518 RESID 142 (R): -0.332 -0.105 -0.234 -0.090 0.923 -0.688 RESID 143 (Q): 1.154 -0.212 1.589 0.350 -1.540 0.043 RESID 144 (L): 11.337 -0.575 1.706 2.262 -0.205 1.045 RESID 145 (K): 0.194 0.412 2.619 -1.372 -1.710 -1.140 RESID 146 (V): -3.207 -0.276 -1.044 0.734 1.237 0.243 RESID 147 (S): -2.306 -0.030 -0.766 0.691 -0.545 0.047 RESID 148 (A): -1.879 0.015 -0.668 0.578 -0.413 0.263 RESID 149 (K): -2.902 -0.165 0.094 3.568 1.444 -0.463 RESID 150 (R): -2.438 -0.136 -0.720 0.513 2.963 0.697 RESID 151 (T): -2.271 0.050 0.629 -1.230 -0.305 -0.132 RESID 152 (N): -0.018 -0.121 0.139 0.486 -1.474 0.284 RESID 153 (I): 2.972 -0.081 0.225 -1.088 1.434 -0.223 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 108 Average Difference: -0.355 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 117 Average Difference: 0.047 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 102 Average Difference: -0.097 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 112 Average Difference: 0.017 +/- 1.542 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 106 Average Difference: -0.074 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 108 Average Difference: -0.155 +/- 0.577 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.049 -2.624 RESID 41 (A): HA 4.053 4.053 4.394 -0.341 RESID 41 (A): C 177.959 177.959 176.340 1.619 RESID 41 (A): CA 52.695 52.695 51.812 0.883 RESID 41 (A): CB 18.996 18.996 20.394 -1.398 RESID 41 (A): H 7.929 7.929 8.036 -0.107 RESID 42 (L): N 120.311 120.311 122.108 -1.797 RESID 42 (L): HA 4.319 4.319 4.356 -0.037 RESID 42 (L): C 177.579 177.579 175.662 1.917 RESID 42 (L): CA 55.743 55.743 55.409 0.334 RESID 42 (L): CB 41.950 41.950 40.619 1.331 RESID 42 (L): H 8.136 8.136 8.395 -0.259 RESID 43 (R): N 121.516 121.516 123.504 -1.988 RESID 43 (R): HA 4.343 4.343 4.577 -0.234 RESID 43 (R): C 177.096 177.096 176.419 0.677 RESID 43 (R): CA 59.676 59.676 55.721 3.955 RESID 43 (R): CB 32.908 32.908 33.199 -0.291 RESID 43 (R): H 8.050 8.050 7.965 0.085 RESID 45 (M): N 119.460 119.460 114.919 4.541 RESID 45 (M): HA 4.338 4.338 4.720 -0.382 RESID 45 (M): CA 56.060 56.060 56.233 -0.173 RESID 45 (M): CB 29.770 29.770 33.164 -3.394 RESID 45 (M): H 8.480 8.480 7.917 0.563 RESID 46 (Q): N 122.270 122.270 120.689 1.581 RESID 46 (Q): HA 4.330 4.330 4.131 0.199 RESID 46 (Q): CA 55.898 55.898 58.514 -2.616 RESID 46 (Q): CB 28.840 28.840 27.903 0.937 RESID 46 (Q): H 8.430 8.430 8.355 0.075 RESID 47 (A): N 122.720 122.720 121.173 1.547 RESID 47 (A): HA 4.226 4.226 4.208 0.018 RESID 47 (A): C 177.804 177.804 178.628 -0.824 RESID 47 (A): CA 53.096 53.096 53.593 -0.497 RESID 47 (A): CB 19.380 19.380 18.286 1.094 RESID 47 (A): H 8.280 8.280 8.126 0.154 RESID 48 (K): N 119.580 119.580 118.875 0.705 RESID 48 (K): HA 4.012 4.012 4.145 -0.133 RESID 48 (K): CA 57.290 57.290 57.913 -0.623 RESID 48 (K): CB 32.085 32.085 32.444 -0.359 RESID 48 (K): H 8.080 8.080 7.626 0.454 RESID 49 (V): N 121.030 121.030 120.542 0.488 RESID 49 (V): HA 4.070 4.070 3.645 0.425 RESID 49 (V): CA 62.291 62.291 65.144 -2.853 RESID 49 (V): CB 32.550 32.550 31.906 0.644 RESID 49 (V): H 8.090 8.090 7.622 0.468 RESID 50 (E): N 118.970 118.970 116.714 2.256 RESID 50 (E): HA 4.305 4.305 4.048 0.257 RESID 50 (E): C 176.820 176.820 177.215 -0.395 RESID 50 (E): CA 56.334 56.334 58.826 -2.492 RESID 50 (E): CB 31.026 31.026 29.464 1.562 RESID 50 (E): H 8.250 8.250 7.638 0.612 RESID 51 (K): N 121.840 121.840 117.062 4.778 RESID 51 (K): HA 4.192 4.192 4.380 -0.188 RESID 51 (K): C 177.652 177.652 179.136 -1.484 RESID 51 (K): CA 57.012 57.012 57.857 -0.845 RESID 51 (K): CB 29.520 29.520 33.371 -3.852 RESID 51 (K): H 8.010 8.010 7.707 0.303 RESID 52 (E): N 121.184 121.184 119.748 1.436 RESID 52 (E): HA 4.296 4.296 4.156 0.140 RESID 52 (E): C 176.384 176.384 178.852 -2.468 RESID 52 (E): CA 57.415 57.415 58.387 -0.972 RESID 52 (E): CB 30.386 30.386 29.288 1.098 RESID 52 (E): H 8.285 8.285 8.008 0.277 RESID 53 (M): N 121.967 121.967 116.848 5.119 RESID 53 (M): HA 4.273 4.273 4.410 -0.137 RESID 53 (M): C 176.401 176.401 178.078 -1.677 RESID 53 (M): CA 55.186 55.186 58.304 -3.119 RESID 53 (M): CB 33.173 33.173 32.142 1.032 RESID 53 (M): H 8.255 8.255 8.225 0.030 RESID 54 (G): N 110.280 110.280 105.966 4.314 RESID 54 (G): C 174.176 174.176 174.359 -0.183 RESID 54 (G): CA 45.520 45.520 45.114 0.406 RESID 54 (G): H 8.500 8.500 7.839 0.661 RESID 55 (A): N 123.420 123.420 123.891 -0.471 RESID 55 (A): HA 4.363 4.363 4.770 -0.407 RESID 55 (A): C 177.558 177.558 178.210 -0.652 RESID 55 (A): CA 52.550 52.550 51.614 0.936 RESID 55 (A): CB 19.250 19.250 19.064 0.186 RESID 55 (A): H 7.940 7.940 7.470 0.470 RESID 56 (V): N 119.580 119.580 115.241 4.339 RESID 56 (V): HA 4.126 4.126 3.722 0.404 RESID 56 (V): C 178.069 178.069 176.158 1.911 RESID 56 (V): CA 62.470 62.470 64.627 -2.157 RESID 56 (V): CB 32.890 32.890 31.129 1.761 RESID 56 (V): H 8.080 8.080 7.438 0.642 RESID 57 (Q): N 124.180 124.180 115.818 8.362 RESID 57 (Q): HA 4.285 4.285 4.102 0.183 RESID 57 (Q): C 175.606 175.606 175.874 -0.268 RESID 57 (Q): CA 56.080 56.080 57.700 -1.620 RESID 57 (Q): CB 29.890 29.890 28.405 1.485 RESID 57 (Q): H 8.450 8.450 8.116 0.334 RESID 58 (D): N 122.320 122.320 119.635 2.685 RESID 58 (D): HA 4.140 4.140 4.751 -0.611 RESID 58 (D): C 176.480 176.480 178.761 -2.281 RESID 58 (D): CA 54.240 54.240 55.164 -0.924 RESID 58 (D): CB 41.380 41.380 42.465 -1.085 RESID 58 (D): H 8.420 8.420 8.000 0.420 RESID 59 (S): N 117.270 117.270 117.838 -0.568 RESID 59 (S): HA 4.480 4.480 4.218 0.262 RESID 59 (S): C 174.918 174.918 175.836 -0.918 RESID 59 (S): CA 58.690 58.690 61.897 -3.207 RESID 59 (S): CB 63.700 63.700 63.385 0.315 RESID 59 (S): H 8.430 8.430 8.677 -0.247 RESID 60 (S): N 117.890 117.890 114.705 3.185 RESID 60 (S): HA 4.460 4.460 4.531 -0.071 RESID 60 (S): C 174.868 174.868 173.921 0.947 RESID 60 (S): CA 59.070 59.070 57.905 1.165 RESID 60 (S): CB 63.800 63.800 62.716 1.084 RESID 60 (S): H 8.450 8.450 8.074 0.376 RESID 61 (S): N 117.500 117.500 116.654 0.846 RESID 61 (S): HA 4.627 4.627 4.429 0.198 RESID 61 (S): C 174.819 174.819 176.384 -1.565 RESID 61 (S): CA 58.760 58.760 60.407 -1.647 RESID 61 (S): CB 63.670 63.670 63.177 0.493 RESID 61 (S): H 8.280 8.280 7.399 0.881 RESID 62 (T): N 115.660 115.660 117.442 -1.782 RESID 62 (T): HA 4.382 4.382 4.192 0.190 RESID 62 (T): C 174.830 174.830 176.200 -1.370 RESID 62 (T): CA 62.000 62.000 65.508 -3.508 RESID 62 (T): CB 69.680 69.680 68.656 1.024 RESID 62 (T): H 8.160 8.160 8.068 0.092 RESID 63 (S): N 118.100 118.100 118.223 -0.123 RESID 63 (S): HA 4.453 4.453 4.183 0.270 RESID 63 (S): C 174.634 174.634 175.370 -0.736 RESID 63 (S): CA 58.590 58.590 61.419 -2.829 RESID 63 (S): CB 63.580 63.580 62.374 1.206 RESID 63 (S): H 8.290 8.290 7.591 0.699 RESID 64 (A): N 126.120 126.120 122.918 3.202 RESID 64 (A): HA 4.407 4.407 4.242 0.165 RESID 64 (A): C 178.376 178.376 178.539 -0.163 RESID 64 (A): CA 53.110 53.110 55.062 -1.952 RESID 64 (A): CB 19.350 19.350 18.417 0.933 RESID 64 (A): H 8.300 8.300 7.577 0.723 RESID 65 (T): N 112.880 112.880 111.366 1.514 RESID 65 (T): HA 4.288 4.288 4.153 0.135 RESID 65 (T): C 175.222 175.222 174.687 0.535 RESID 65 (T): CA 62.200 62.200 64.274 -2.074 RESID 65 (T): CB 70.040 70.040 68.556 1.484 RESID 65 (T): H 8.200 8.200 7.636 0.564 RESID 66 (Q): N 122.291 122.291 119.569 2.722 RESID 66 (Q): HA 4.100 4.100 4.448 -0.348 RESID 66 (Q): C 176.660 176.660 176.011 0.649 RESID 66 (Q): CA 57.275 57.275 56.945 0.330 RESID 66 (Q): CB 28.326 28.326 30.496 -2.170 RESID 66 (Q): H 8.418 8.418 7.520 0.898 RESID 67 (A): N 122.730 122.730 121.677 1.053 RESID 67 (A): HA 4.052 4.052 4.355 -0.303 RESID 67 (A): C 179.462 179.462 179.322 0.140 RESID 67 (A): CA 54.071 54.071 53.787 0.284 RESID 67 (A): CB 18.405 18.405 19.142 -0.737 RESID 67 (A): H 8.284 8.284 8.335 -0.051 RESID 68 (E): N 119.592 119.592 119.506 0.086 RESID 68 (E): HA 4.079 4.079 4.059 0.020 RESID 68 (E): CA 57.847 57.847 58.778 -0.931 RESID 68 (E): CB 29.997 29.997 29.447 0.550 RESID 68 (E): H 8.078 8.078 8.384 -0.306 RESID 69 (K): N 121.015 121.015 120.081 0.934 RESID 69 (K): HA 4.004 4.004 4.019 -0.015 RESID 69 (K): C 177.871 177.871 178.385 -0.514 RESID 69 (K): CA 58.544 58.544 58.587 -0.043 RESID 69 (K): CB 32.503 32.503 31.907 0.596 RESID 69 (K): H 8.090 8.090 8.055 0.035 RESID 70 (E): N 118.996 118.996 117.283 1.713 RESID 70 (E): HA 4.029 4.029 4.064 -0.035 RESID 70 (E): C 178.364 178.364 177.377 0.987 RESID 70 (E): CA 58.669 58.669 58.802 -0.133 RESID 70 (E): CB 29.550 29.550 29.593 -0.043 RESID 70 (E): H 8.251 8.251 7.717 0.534 RESID 71 (E): N 121.851 121.851 117.925 3.926 RESID 71 (E): HA 4.020 4.020 4.281 -0.261 RESID 71 (E): C 178.705 178.705 178.894 -0.189 RESID 71 (E): CA 59.365 59.365 57.973 1.392 RESID 71 (E): CB 29.411 29.411 29.996 -0.585 RESID 71 (E): H 8.005 8.005 7.685 0.320 RESID 72 (V): N 120.572 120.572 120.905 -0.333 RESID 72 (V): HA 3.659 3.659 4.130 -0.471 RESID 72 (V): C 179.869 179.869 177.644 2.225 RESID 72 (V): CA 65.318 65.318 66.314 -0.996 RESID 72 (V): CB 32.241 32.241 31.935 0.306 RESID 72 (V): H 7.844 7.844 7.740 0.104 RESID 73 (D): N 123.749 123.749 117.293 6.456 RESID 73 (D): HA 4.107 4.107 4.602 -0.495 RESID 73 (D): C 178.853 178.853 177.705 1.148 RESID 73 (D): CA 57.833 57.833 56.184 1.649 RESID 73 (D): CB 39.721 39.721 40.166 -0.445 RESID 73 (D): H 8.602 8.602 8.823 -0.221 RESID 74 (S): N 115.484 115.484 114.223 1.261 RESID 74 (S): HA 4.308 4.308 4.755 -0.447 RESID 74 (S): C 173.357 173.357 174.443 -1.086 RESID 74 (S): CA 61.037 61.037 58.494 2.543 RESID 74 (S): CB 63.406 63.406 63.918 -0.512 RESID 74 (S): H 8.098 8.098 7.400 0.698 RESID 75 (R): N 118.929 118.929 121.152 -2.223 RESID 75 (R): HA 4.698 4.698 4.576 0.122 RESID 75 (R): C 174.593 174.593 174.546 0.047 RESID 75 (R): CA 55.882 55.882 54.765 1.117 RESID 75 (R): CB 30.665 30.665 29.812 0.853 RESID 75 (R): H 7.295 7.295 7.661 -0.366 RESID 76 (S): N 112.430 112.430 114.064 -1.634 RESID 76 (S): HA 6.060 6.060 5.477 0.583 RESID 76 (S): C 172.876 172.876 173.162 -0.286 RESID 76 (S): CA 57.140 57.140 56.260 0.880 RESID 76 (S): CB 66.790 66.790 67.154 -0.364 RESID 76 (S): H 7.480 7.480 7.525 -0.045 RESID 77 (I): N 113.480 113.480 114.720 -1.240 RESID 77 (I): HA 5.040 5.040 4.944 0.096 RESID 77 (I): C 173.901 173.901 173.608 0.293 RESID 77 (I): CA 59.300 59.300 59.968 -0.668 RESID 77 (I): CB 41.100 41.100 41.421 -0.321 RESID 77 (I): H 8.910 8.910 8.510 0.400 RESID 78 (Y): N 123.410 123.410 126.773 -3.363 RESID 78 (Y): HA 5.288 5.288 4.793 0.495 RESID 78 (Y): C 173.904 173.904 173.832 0.072 RESID 78 (Y): CA 56.100 56.100 56.983 -0.883 RESID 78 (Y): CB 41.270 41.270 39.973 1.297 RESID 78 (Y): H 9.200 9.200 9.240 -0.040 RESID 79 (V): N 127.570 127.570 129.174 -1.604 RESID 79 (V): HA 4.903 4.903 4.376 0.527 RESID 79 (V): C 174.037 174.037 174.893 -0.856 RESID 79 (V): CA 60.220 60.220 61.489 -1.269 RESID 79 (V): CB 33.800 33.800 31.746 2.054 RESID 79 (V): H 9.020 9.020 8.463 0.557 RESID 80 (G): N 112.870 112.870 113.297 -0.427 RESID 80 (G): C 173.042 173.042 173.142 -0.100 RESID 80 (G): CA 43.730 43.730 42.763 0.967 RESID 80 (G): H 9.660 9.660 8.952 0.708 RESID 81 (N): N 116.490 116.490 115.575 0.915 RESID 81 (N): HA 4.187 4.187 4.324 -0.137 RESID 81 (N): C 173.561 173.561 174.505 -0.944 RESID 81 (N): CA 53.290 53.290 54.163 -0.873 RESID 81 (N): CB 37.640 37.640 37.803 -0.163 RESID 81 (N): H 7.910 7.910 9.044 -1.134 RESID 82 (V): N 116.730 116.730 115.137 1.593 RESID 82 (V): HA 3.415 3.415 3.953 -0.538 RESID 82 (V): C 176.957 176.957 175.361 1.596 RESID 82 (V): CA 61.610 61.610 61.517 0.093 RESID 82 (V): CB 31.660 31.660 32.398 -0.738 RESID 82 (V): H 7.340 7.340 7.631 -0.291 RESID 83 (D): N 130.560 130.560 120.571 9.989 RESID 83 (D): HA 5.600 5.600 4.421 1.179 RESID 83 (D): CA 55.780 55.780 53.564 2.216 RESID 83 (D): CB 44.330 44.330 42.275 2.055 RESID 83 (D): H 8.870 8.870 8.330 0.540 RESID 84 (Y): N 125.410 125.410 121.954 3.456 RESID 84 (Y): HA 4.389 4.389 4.215 0.174 RESID 84 (Y): C 176.793 176.793 175.260 1.533 RESID 84 (Y): CA 58.920 58.920 58.831 0.089 RESID 84 (Y): CB 37.110 37.110 37.468 -0.358 RESID 84 (Y): H 8.160 8.160 8.177 -0.017 RESID 85 (A): N 120.500 120.500 120.005 0.495 RESID 85 (A): HA 4.258 4.258 4.368 -0.110 RESID 85 (A): C 178.380 178.380 176.893 1.487 RESID 85 (A): CA 52.010 52.010 50.974 1.036 RESID 85 (A): CB 19.060 19.060 19.109 -0.049 RESID 85 (A): H 8.770 8.770 7.449 1.321 RESID 86 (C): N 117.350 117.350 119.382 -2.032 RESID 86 (C): HA 4.340 4.340 4.384 -0.044 RESID 86 (C): C 174.871 174.871 174.975 -0.104 RESID 86 (C): CA 60.640 60.640 58.605 2.035 RESID 86 (C): CB 27.700 27.700 28.277 -0.577 RESID 86 (C): H 7.610 7.610 7.380 0.230 RESID 87 (T): N 114.580 114.580 117.426 -2.846 RESID 87 (T): HA 4.811 4.811 4.704 0.107 RESID 87 (T): C 174.044 174.044 173.896 0.148 RESID 87 (T): CA 58.900 58.900 59.024 -0.124 RESID 87 (T): CB 68.920 68.920 69.451 -0.531 RESID 87 (T): H 8.170 8.170 9.392 -1.222 RESID 88 (P): HA 3.990 3.990 4.195 -0.205 RESID 88 (P): CA 65.876 65.876 65.361 0.515 RESID 88 (P): CB 31.403 31.403 31.976 -0.573 RESID 89 (E): N 116.830 116.830 118.534 -1.704 RESID 89 (E): HA 4.014 4.014 4.037 -0.023 RESID 89 (E): C 178.625 178.625 178.742 -0.117 RESID 89 (E): CA 60.750 60.750 60.271 0.479 RESID 89 (E): CB 28.880 28.880 29.187 -0.307 RESID 89 (E): H 8.730 8.730 8.867 -0.137 RESID 90 (E): N 121.420 121.420 118.952 2.468 RESID 90 (E): HA 4.007 4.007 4.093 -0.086 RESID 90 (E): C 179.643 179.643 179.217 0.426 RESID 90 (E): CA 59.460 59.460 59.088 0.372 RESID 90 (E): CB 31.050 31.050 29.206 1.844 RESID 90 (E): H 7.910 7.910 7.627 0.283 RESID 91 (V): N 119.490 119.490 120.805 -1.315 RESID 91 (V): HA 3.583 3.583 3.412 0.171 RESID 91 (V): C 177.513 177.513 177.554 -0.041 RESID 91 (V): CA 66.740 66.740 66.095 0.645 RESID 91 (V): CB 31.280 31.280 31.854 -0.574 RESID 91 (V): H 7.580 7.580 7.156 0.424 RESID 92 (Q): N 119.870 119.870 118.703 1.167 RESID 92 (Q): HA 3.696 3.696 4.074 -0.378 RESID 92 (Q): C 177.791 177.791 178.301 -0.510 RESID 92 (Q): CA 60.560 60.560 58.662 1.898 RESID 92 (Q): CB 27.620 27.620 28.441 -0.821 RESID 92 (Q): H 8.750 8.750 8.153 0.597 RESID 93 (Q): N 116.050 116.050 117.126 -1.076 RESID 93 (Q): HA 4.005 4.005 4.297 -0.292 RESID 93 (Q): C 177.995 177.995 177.774 0.221 RESID 93 (Q): CA 58.650 58.650 57.853 0.797 RESID 93 (Q): CB 28.290 28.290 28.292 -0.002 RESID 93 (Q): H 8.370 8.370 8.222 0.148 RESID 94 (H): N 119.340 119.340 119.568 -0.228 RESID 94 (H): HA 4.046 4.046 4.264 -0.218 RESID 94 (H): C 176.123 176.123 176.916 -0.793 RESID 94 (H): CA 59.600 59.600 59.627 -0.027 RESID 94 (H): CB 32.070 32.070 30.140 1.930 RESID 94 (H): H 7.720 7.720 7.388 0.332 RESID 95 (F): HA 4.550 4.550 4.726 -0.176 RESID 95 (F): CA 58.862 58.862 57.793 1.069 RESID 95 (F): CB 40.836 40.836 37.724 3.111 RESID 96 (Q): N 120.730 120.730 120.536 0.194 RESID 96 (Q): HA 4.162 4.162 4.245 -0.083 RESID 96 (Q): C 176.205 176.205 177.302 -1.097 RESID 96 (Q): CA 58.720 58.720 58.450 0.270 RESID 96 (Q): CB 27.910 27.910 28.191 -0.281 RESID 96 (Q): H 7.800 7.800 7.760 0.040 RESID 97 (S): N 113.500 113.500 115.098 -1.598 RESID 97 (S): HA 4.318 4.318 4.232 0.086 RESID 97 (S): C 175.901 175.901 175.547 0.354 RESID 97 (S): CA 59.720 59.720 60.721 -1.001 RESID 97 (S): CB 62.380 62.380 63.300 -0.920 RESID 97 (S): H 8.380 8.380 7.965 0.415 RESID 98 (C): N 119.480 119.480 118.231 1.249 RESID 98 (C): HA 4.076 4.076 4.356 -0.280 RESID 98 (C): C 173.946 173.946 174.506 -0.560 RESID 98 (C): CA 61.130 61.130 60.215 0.915 RESID 98 (C): CB 28.890 28.890 29.062 -0.172 RESID 98 (C): H 8.180 8.180 7.581 0.599 RESID 99 (G): N 104.740 104.740 106.454 -1.714 RESID 99 (G): C 170.284 170.284 172.597 -2.313 RESID 99 (G): CA 44.340 44.340 44.535 -0.195 RESID 99 (G): H 7.370 7.370 8.206 -0.836 RESID 100 (T): N 118.030 118.030 117.506 0.524 RESID 100 (T): HA 4.276 4.276 3.970 0.306 RESID 100 (T): C 175.012 175.012 173.448 1.564 RESID 100 (T): CA 63.640 63.640 62.603 1.037 RESID 100 (T): CB 68.070 68.070 69.303 -1.233 RESID 100 (T): H 10.040 10.040 8.043 1.997 RESID 101 (V): N 130.480 130.480 125.909 4.571 RESID 101 (V): HA 3.740 3.740 4.242 -0.502 RESID 101 (V): C 175.150 175.150 174.543 0.607 RESID 101 (V): CA 63.410 63.410 60.436 2.974 RESID 101 (V): CB 32.480 32.480 34.185 -1.705 RESID 101 (V): H 9.160 9.160 8.079 1.081 RESID 102 (N): N 127.580 127.580 128.927 -1.347 RESID 102 (N): HA 4.781 4.781 4.867 -0.086 RESID 102 (N): C 174.958 174.958 175.289 -0.331 RESID 102 (N): CA 53.820 53.820 54.364 -0.544 RESID 102 (N): CB 40.800 40.800 40.100 0.700 RESID 102 (N): H 9.510 9.510 9.426 0.084 RESID 103 (R): N 115.420 115.420 117.216 -1.796 RESID 103 (R): HA 4.424 4.424 4.552 -0.128 RESID 103 (R): C 173.481 173.481 173.402 0.079 RESID 103 (R): CA 56.220 56.220 54.806 1.414 RESID 103 (R): CB 33.790 33.790 34.507 -0.717 RESID 103 (R): H 7.460 7.460 7.710 -0.250 RESID 104 (V): N 125.340 125.340 122.198 3.142 RESID 104 (V): HA 4.623 4.623 5.004 -0.381 RESID 104 (V): C 174.574 174.574 174.586 -0.012 RESID 104 (V): CA 61.340 61.340 60.601 0.739 RESID 104 (V): CB 34.240 34.240 35.788 -1.548 RESID 104 (V): H 8.680 8.680 8.447 0.233 RESID 105 (T): N 123.560 123.560 125.069 -1.509 RESID 105 (T): HA 4.505 4.505 4.746 -0.241 RESID 105 (T): C 173.548 173.548 172.894 0.654 RESID 105 (T): CA 61.250 61.250 61.499 -0.249 RESID 105 (T): CB 70.950 70.950 70.647 0.303 RESID 105 (T): H 8.950 8.950 7.965 0.985 RESID 106 (I): N 128.490 128.490 126.936 1.554 RESID 106 (I): HA 4.113 4.113 5.192 -1.079 RESID 106 (I): C 175.683 175.683 174.242 1.441 RESID 106 (I): CA 61.250 61.250 59.118 2.132 RESID 106 (I): CB 37.080 37.080 40.790 -3.710 RESID 106 (I): H 9.090 9.090 8.576 0.514 RESID 107 (L): N 129.960 129.960 130.097 -0.137 RESID 107 (L): HA 4.371 4.371 4.928 -0.557 RESID 107 (L): C 176.597 176.597 175.008 1.589 RESID 107 (L): CA 54.764 54.764 54.308 0.456 RESID 107 (L): CB 41.380 41.380 46.217 -4.837 RESID 107 (L): H 8.100 8.100 9.244 -1.144 RESID 108 (T): N 120.520 120.520 119.584 0.936 RESID 108 (T): HA 5.052 5.052 4.401 0.651 RESID 108 (T): C 174.742 174.742 173.633 1.109 RESID 108 (T): CA 59.150 59.150 61.959 -2.809 RESID 108 (T): CB 72.610 72.610 69.320 3.290 RESID 108 (T): H 8.770 8.770 8.339 0.431 RESID 109 (D): N 120.490 120.490 125.858 -5.368 RESID 109 (D): HA 4.699 4.699 4.701 -0.002 RESID 109 (D): C 178.486 178.486 176.114 2.372 RESID 109 (D): CA 52.180 52.180 54.741 -2.561 RESID 109 (D): CB 41.900 41.900 42.461 -0.561 RESID 109 (D): H 8.780 8.780 8.677 0.103 RESID 110 (K): HA 4.046 4.046 4.554 -0.508 RESID 110 (K): CA 58.126 58.126 55.778 2.348 RESID 110 (K): CB 31.111 31.111 32.152 -1.041 RESID 111 (F): N 119.280 119.280 119.880 -0.600 RESID 111 (F): HA 4.739 4.739 4.709 0.030 RESID 111 (F): C 176.204 176.204 176.252 -0.048 RESID 111 (F): CA 57.000 57.000 58.366 -1.366 RESID 111 (F): CB 38.870 38.870 40.129 -1.258 RESID 111 (F): H 8.140 8.140 8.820 -0.680 RESID 112 (G): N 108.500 108.500 107.387 1.113 RESID 112 (G): C 174.044 174.044 173.937 0.107 RESID 112 (G): CA 45.310 45.310 44.869 0.441 RESID 112 (G): H 8.160 8.160 7.871 0.289 RESID 113 (Q): N 121.800 121.800 119.838 1.962 RESID 113 (Q): HA 4.657 4.657 4.870 -0.213 RESID 113 (Q): C 173.975 173.975 173.783 0.192 RESID 113 (Q): CA 52.860 52.860 52.412 0.448 RESID 113 (Q): CB 28.210 28.210 29.453 -1.244 RESID 113 (Q): H 8.550 8.550 8.805 -0.255 RESID 114 (P): HA 4.375 4.375 4.295 0.080 RESID 114 (P): CA 63.139 63.139 63.299 -0.160 RESID 114 (P): CB 32.503 32.503 31.689 0.813 RESID 115 (K): N 118.340 118.340 124.648 -6.308 RESID 115 (K): HA 4.476 4.476 3.940 0.536 RESID 115 (K): C 176.793 176.793 177.753 -0.960 RESID 115 (K): CA 56.210 56.210 56.926 -0.716 RESID 115 (K): CB 34.450 34.450 33.033 1.417 RESID 115 (K): H 8.230 8.230 7.959 0.271 RESID 116 (G): N 108.590 108.590 105.416 3.174 RESID 116 (G): C 173.334 173.334 174.820 -1.486 RESID 116 (G): CA 45.450 45.450 44.642 0.808 RESID 116 (G): H 8.970 8.970 8.334 0.636 RESID 117 (F): N 115.720 115.720 122.337 -6.617 RESID 117 (F): HA 5.602 5.602 4.430 1.172 RESID 117 (F): C 173.203 173.203 174.677 -1.474 RESID 117 (F): CA 55.280 55.280 58.389 -3.109 RESID 117 (F): CB 44.290 44.290 37.712 6.578 RESID 117 (F): H 7.390 7.390 7.283 0.107 RESID 118 (A): N 120.800 120.800 126.833 -6.033 RESID 118 (A): HA 5.216 5.216 5.774 -0.558 RESID 118 (A): C 175.150 175.150 175.071 0.079 RESID 118 (A): CA 50.100 50.100 50.596 -0.496 RESID 118 (A): CB 23.490 23.490 23.563 -0.073 RESID 118 (A): H 9.290 9.290 8.200 1.090 RESID 119 (Y): N 116.410 116.410 116.261 0.149 RESID 119 (Y): HA 5.929 5.929 5.411 0.518 RESID 119 (Y): C 176.163 176.163 173.076 3.087 RESID 119 (Y): CA 54.730 54.730 56.951 -2.221 RESID 119 (Y): CB 40.530 40.530 41.448 -0.918 RESID 119 (Y): H 8.690 8.690 8.190 0.500 RESID 120 (V): N 122.040 122.040 119.285 2.755 RESID 120 (V): HA 4.313 4.313 5.041 -0.728 RESID 120 (V): C 172.571 172.571 174.796 -2.225 RESID 120 (V): CA 61.570 61.570 59.551 2.019 RESID 120 (V): CB 33.090 33.090 34.418 -1.328 RESID 120 (V): H 8.180 8.180 8.047 0.133 RESID 121 (E): N 127.660 127.660 122.403 5.257 RESID 121 (E): HA 4.756 4.756 5.189 -0.433 RESID 121 (E): C 175.608 175.608 174.716 0.892 RESID 121 (E): CA 54.320 54.320 54.034 0.286 RESID 121 (E): CB 32.770 32.770 33.575 -0.805 RESID 121 (E): H 8.540 8.540 8.757 -0.217 RESID 122 (F): N 127.040 127.040 118.910 8.130 RESID 122 (F): HA 5.243 5.243 4.881 0.362 RESID 122 (F): C 175.428 175.428 173.873 1.555 RESID 122 (F): CA 56.960 56.960 57.057 -0.097 RESID 122 (F): CB 41.970 41.970 43.239 -1.269 RESID 122 (F): H 9.140 9.140 8.332 0.808 RESID 123 (V): N 119.520 119.520 121.018 -1.498 RESID 123 (V): HA 3.707 3.707 3.879 -0.172 RESID 123 (V): C 176.096 176.096 175.811 0.285 RESID 123 (V): CA 65.913 65.913 64.717 1.196 RESID 123 (V): CB 33.312 33.312 31.639 1.673 RESID 123 (V): H 8.460 8.460 7.093 1.367 RESID 124 (E): N 117.650 117.650 118.991 -1.341 RESID 124 (E): HA 4.547 4.547 4.374 0.173 RESID 124 (E): C 177.173 177.173 178.041 -0.868 RESID 124 (E): CA 55.740 55.740 56.474 -0.734 RESID 124 (E): CB 30.290 30.290 30.482 -0.192 RESID 124 (E): H 8.820 8.820 7.920 0.899 RESID 125 (I): N 122.410 122.410 124.362 -1.952 RESID 125 (I): HA 3.887 3.887 3.860 0.027 RESID 125 (I): C 178.479 178.479 177.458 1.021 RESID 125 (I): CA 64.710 64.710 65.055 -0.345 RESID 125 (I): CB 38.530 38.530 38.089 0.441 RESID 125 (I): H 8.640 8.640 8.547 0.093 RESID 126 (D): N 119.400 119.400 121.026 -1.626 RESID 126 (D): HA 4.313 4.313 4.353 -0.040 RESID 126 (D): C 176.586 176.586 177.826 -1.240 RESID 126 (D): CA 56.070 56.070 58.172 -2.102 RESID 126 (D): CB 40.120 40.120 40.669 -0.549 RESID 126 (D): H 8.490 8.490 8.435 0.055 RESID 127 (A): N 119.890 119.890 122.016 -2.126 RESID 127 (A): HA 3.807 3.807 4.048 -0.241 RESID 127 (A): C 179.181 179.181 179.846 -0.665 RESID 127 (A): CA 54.610 54.610 55.029 -0.419 RESID 127 (A): CB 20.110 20.110 18.315 1.795 RESID 127 (A): H 7.240 7.240 8.179 -0.939 RESID 128 (V): N 116.730 116.730 118.738 -2.008 RESID 128 (V): HA 3.142 3.142 3.689 -0.547 RESID 128 (V): C 176.945 176.945 177.485 -0.540 RESID 128 (V): CA 66.930 66.930 65.164 1.766 RESID 128 (V): CB 31.670 31.670 31.765 -0.095 RESID 128 (V): H 7.340 7.340 7.569 -0.229 RESID 129 (Q): N 115.050 115.050 119.829 -4.779 RESID 129 (Q): HA 3.941 3.941 3.970 -0.029 RESID 129 (Q): C 178.764 178.764 178.582 0.182 RESID 129 (Q): CA 58.560 58.560 59.635 -1.075 RESID 129 (Q): CB 27.920 27.920 28.485 -0.565 RESID 129 (Q): H 7.280 7.280 8.500 -1.220 RESID 130 (N): N 116.050 116.050 117.750 -1.700 RESID 130 (N): HA 4.450 4.450 4.480 -0.030 RESID 130 (N): C 177.652 177.652 177.223 0.429 RESID 130 (N): CA 55.400 55.400 55.843 -0.443 RESID 130 (N): CB 37.370 37.370 38.620 -1.250 RESID 130 (N): H 7.000 7.000 8.150 -1.150 RESID 131 (A): N 124.180 124.180 122.631 1.549 RESID 131 (A): HA 4.288 4.288 4.179 0.109 RESID 131 (A): C 180.149 180.149 179.159 0.990 RESID 131 (A): CA 55.300 55.300 54.555 0.745 RESID 131 (A): CB 19.400 19.400 18.875 0.525 RESID 131 (A): H 8.340 8.340 7.588 0.752 RESID 132 (L): N 117.570 117.570 115.584 1.986 RESID 132 (L): HA 3.929 3.929 4.166 -0.237 RESID 132 (L): C 180.273 180.273 178.021 2.252 RESID 132 (L): CA 57.940 57.940 56.980 0.960 RESID 132 (L): CB 40.600 40.600 41.641 -1.041 RESID 132 (L): H 8.080 8.080 8.033 0.047 RESID 133 (L): N 117.250 117.250 119.719 -2.469 RESID 133 (L): HA 4.347 4.347 4.218 0.129 RESID 133 (L): C 177.652 177.652 177.102 0.550 RESID 133 (L): CA 56.130 56.130 57.235 -1.105 RESID 133 (L): CB 40.630 40.630 43.111 -2.481 RESID 133 (L): H 7.250 7.250 7.237 0.013 RESID 134 (L): N 117.420 117.420 118.488 -1.068 RESID 134 (L): HA 4.509 4.509 4.621 -0.112 RESID 134 (L): C 177.787 177.787 175.362 2.425 RESID 134 (L): CA 54.430 54.430 53.991 0.439 RESID 134 (L): CB 44.540 44.540 40.959 3.581 RESID 134 (L): H 8.000 8.000 7.726 0.274 RESID 135 (N): N 120.280 120.280 122.035 -1.755 RESID 135 (N): HA 4.344 4.344 4.924 -0.580 RESID 135 (N): C 174.454 174.454 175.035 -0.581 RESID 135 (N): CA 56.680 56.680 53.029 3.651 RESID 135 (N): CB 39.440 39.440 39.319 0.121 RESID 135 (N): H 7.520 7.520 8.672 -1.152 RESID 136 (E): N 118.740 118.740 122.078 -3.338 RESID 136 (E): HA 4.015 4.015 4.320 -0.305 RESID 136 (E): C 175.964 175.964 176.318 -0.354 RESID 136 (E): CA 59.150 59.150 57.404 1.746 RESID 136 (E): CB 29.163 29.163 28.307 0.856 RESID 136 (E): H 8.660 8.660 8.547 0.113 RESID 137 (T): N 108.510 108.510 119.386 -10.876 RESID 137 (T): HA 4.508 4.508 4.514 -0.006 RESID 137 (T): C 173.064 173.064 173.885 -0.821 RESID 137 (T): CA 61.590 61.590 62.885 -1.294 RESID 137 (T): CB 71.590 71.590 71.042 0.548 RESID 137 (T): H 7.530 7.530 8.322 -0.792 RESID 138 (E): N 119.500 119.500 122.194 -2.694 RESID 138 (E): HA 4.876 4.876 4.847 0.029 RESID 138 (E): C 175.568 175.568 174.376 1.192 RESID 138 (E): CA 55.800 55.800 56.146 -0.346 RESID 138 (E): CB 31.960 31.960 32.143 -0.183 RESID 138 (E): H 8.400 8.400 8.403 -0.003 RESID 139 (L): N 124.350 124.350 125.418 -1.068 RESID 139 (L): HA 4.475 4.475 4.548 -0.073 RESID 139 (L): C 176.818 176.818 175.988 0.830 RESID 139 (L): CA 54.020 54.020 54.272 -0.252 RESID 139 (L): CB 44.650 44.650 44.237 0.413 RESID 139 (L): H 8.640 8.640 9.036 -0.396 RESID 140 (H): N 131.790 131.790 123.436 8.354 RESID 140 (H): HA 4.569 4.569 4.133 0.436 RESID 140 (H): C 176.532 176.532 175.198 1.334 RESID 140 (H): CA 56.379 56.379 56.816 -0.436 RESID 140 (H): CB 28.840 28.840 28.714 0.126 RESID 140 (H): H 9.990 9.990 9.153 0.837 RESID 141 (G): N 102.360 102.360 102.909 -0.549 RESID 141 (G): C 173.520 173.520 174.349 -0.829 RESID 141 (G): CA 45.460 45.460 45.250 0.210 RESID 141 (G): H 8.810 8.810 8.902 -0.092 RESID 142 (R): N 118.870 118.870 119.015 -0.145 RESID 142 (R): HA 4.592 4.592 4.663 -0.071 RESID 142 (R): C 174.454 174.454 174.636 -0.182 RESID 142 (R): CA 54.160 54.160 54.141 0.019 RESID 142 (R): CB 33.620 33.620 32.846 0.774 RESID 142 (R): H 7.450 7.450 8.037 -0.587 RESID 143 (Q): N 119.460 119.460 121.565 -2.105 RESID 143 (Q): HA 4.341 4.341 4.891 -0.550 RESID 143 (Q): C 175.864 175.864 174.502 1.362 RESID 143 (Q): CA 55.288 55.288 54.731 0.557 RESID 143 (Q): CB 29.500 29.500 29.883 -0.383 RESID 143 (Q): H 8.480 8.480 8.578 -0.098 RESID 144 (L): N 126.570 126.570 120.973 5.597 RESID 144 (L): HA 4.499 4.499 5.086 -0.587 RESID 144 (L): C 177.321 177.321 176.182 1.139 RESID 144 (L): CA 54.785 54.785 52.301 2.484 RESID 144 (L): CB 44.220 44.220 44.296 -0.076 RESID 144 (L): H 9.120 9.120 8.357 0.763 RESID 145 (K): N 121.040 121.040 121.014 0.026 RESID 145 (K): HA 5.189 5.189 4.704 0.485 RESID 145 (K): C 177.374 177.374 174.622 2.752 RESID 145 (K): CA 53.810 53.810 55.239 -1.429 RESID 145 (K): CB 33.710 33.710 34.694 -0.984 RESID 145 (K): H 7.770 7.770 8.867 -1.097 RESID 146 (V): N 125.710 125.710 128.930 -3.220 RESID 146 (V): HA 4.966 4.966 5.450 -0.484 RESID 146 (V): C 174.315 174.315 175.469 -1.154 RESID 146 (V): CA 61.830 61.830 60.326 1.504 RESID 146 (V): CB 34.760 34.760 33.072 1.688 RESID 146 (V): H 9.150 9.150 8.378 0.772 RESID 147 (S): N 120.350 120.350 121.884 -1.534 RESID 147 (S): HA 4.785 4.785 4.789 -0.004 RESID 147 (S): C 172.875 172.875 173.811 -0.936 RESID 147 (S): CA 56.820 56.820 56.058 0.762 RESID 147 (S): CB 66.290 66.290 66.873 -0.582 RESID 147 (S): H 9.010 9.010 8.810 0.200 RESID 148 (A): N 124.950 124.950 125.792 -0.842 RESID 148 (A): HA 4.380 4.380 4.197 0.183 RESID 148 (A): C 177.449 177.449 177.787 -0.338 RESID 148 (A): CA 53.030 53.030 52.630 0.400 RESID 148 (A): CB 18.838 18.838 19.284 -0.446 RESID 148 (A): H 9.000 9.000 8.683 0.317 RESID 149 (K): N 123.420 123.420 126.359 -2.939 RESID 149 (K): HA 4.066 4.066 4.275 -0.209 RESID 149 (K): C 175.910 175.910 175.469 0.441 RESID 149 (K): CA 58.420 58.420 55.198 3.222 RESID 149 (K): CB 33.723 33.723 32.378 1.345 RESID 149 (K): H 8.200 8.200 8.661 -0.461 RESID 150 (R): N 120.500 120.500 125.622 -5.122 RESID 150 (R): HA 4.313 4.313 4.570 -0.257 RESID 150 (R): C 175.579 175.579 176.063 -0.484 RESID 150 (R): CA 55.640 55.640 54.652 0.988 RESID 150 (R): CB 30.980 30.980 28.603 2.377 RESID 150 (R): H 8.360 8.360 7.753 0.607 RESID 151 (T): N 116.330 116.330 118.762 -2.432 RESID 151 (T): HA 4.239 4.239 4.183 0.056 RESID 151 (T): C 173.848 173.848 174.201 -0.353 RESID 151 (T): CA 61.780 61.780 63.134 -1.354 RESID 151 (T): CB 69.350 69.350 69.394 -0.045 RESID 151 (T): H 8.100 8.100 8.108 -0.008 RESID 152 (N): N 121.180 121.180 123.459 -2.279 RESID 152 (N): HA 4.640 4.640 4.770 -0.130 RESID 152 (N): C 174.129 174.129 174.021 0.108 RESID 152 (N): CA 53.150 53.150 52.122 1.028 RESID 152 (N): CB 38.890 38.890 40.367 -1.477 RESID 152 (N): H 8.360 8.360 8.100 0.260 RESID 153 (I): N 122.730 122.730 119.670 3.060 RESID 153 (I): HA 4.390 4.390 4.446 -0.056 RESID 153 (I): C 174.354 174.354 174.738 -0.384 RESID 153 (I): CA 58.720 58.720 59.968 -1.248 RESID 153 (I): CB 38.890 38.890 37.781 1.109 RESID 153 (I): H 8.030 8.030 8.326 -0.296 N HA C CA CB H RESID 42 (L): -1.797 -0.037 1.917 0.334 1.331 -0.259 RESID 43 (R): -1.988 -0.234 0.677 3.955 -0.291 0.085 RESID 45 (M): 4.541 -0.382 ----- -0.173 -3.394 0.563 RESID 46 (Q): 1.581 0.199 ----- -2.616 0.937 0.075 RESID 47 (A): 1.547 0.018 -0.824 -0.497 1.094 0.154 RESID 48 (K): 0.705 -0.133 ----- -0.623 -0.359 0.454 RESID 49 (V): 0.488 0.425 ----- -2.853 0.644 0.468 RESID 50 (E): 2.256 0.257 -0.395 -2.492 1.562 0.612 RESID 51 (K): 4.778 -0.188 -1.484 -0.845 -3.852 0.303 RESID 52 (E): 1.436 0.140 -2.468 -0.972 1.098 0.277 RESID 53 (M): 5.119 -0.137 -1.677 -3.119 1.032 0.030 RESID 54 (G): 4.314 ----- -0.183 0.406 ----- 0.661 RESID 55 (A): -0.471 -0.407 -0.652 0.936 0.186 0.470 RESID 56 (V): 4.339 0.404 1.911 -2.157 1.761 0.642 RESID 57 (Q): 8.362 0.183 -0.268 -1.620 1.485 0.334 RESID 58 (D): 2.685 -0.611 -2.281 -0.924 -1.085 0.420 RESID 59 (S): -0.568 0.262 -0.918 -3.207 0.315 -0.247 RESID 60 (S): 3.185 -0.071 0.947 1.165 1.084 0.376 RESID 61 (S): 0.846 0.198 -1.565 -1.647 0.493 0.881 RESID 62 (T): -1.782 0.190 -1.370 -3.508 1.024 0.092 RESID 63 (S): -0.123 0.270 -0.736 -2.829 1.206 0.699 RESID 64 (A): 3.202 0.165 -0.163 -1.952 0.933 0.723 RESID 65 (T): 1.514 0.135 0.535 -2.074 1.484 0.564 RESID 66 (Q): 2.722 -0.348 0.649 0.330 -2.170 0.898 RESID 67 (A): 1.053 -0.303 0.140 0.284 -0.737 -0.051 RESID 68 (E): 0.086 0.020 ----- -0.931 0.550 -0.306 RESID 69 (K): 0.934 -0.015 -0.514 -0.043 0.596 0.035 RESID 70 (E): 1.713 -0.035 0.987 -0.133 -0.043 0.534 RESID 71 (E): 3.926 -0.261 -0.189 1.392 -0.585 0.320 RESID 72 (V): -0.333 -0.471 2.225 -0.996 0.306 0.104 RESID 73 (D): 6.456 -0.495 1.148 1.649 -0.445 -0.221 RESID 74 (S): 1.261 -0.447 -1.086 2.543 -0.512 0.698 RESID 75 (R): -2.223 0.122 0.047 1.117 0.853 -0.366 RESID 76 (S): -1.634 0.583 -0.286 0.880 -0.364 -0.045 RESID 77 (I): -1.240 0.096 0.293 -0.668 -0.321 0.400 RESID 78 (Y): -3.363 0.495 0.072 -0.883 1.297 -0.040 RESID 79 (V): -1.604 0.527 -0.856 -1.269 2.054 0.557 RESID 80 (G): -0.427 ----- -0.100 0.967 ----- 0.708 RESID 81 (N): 0.915 -0.137 -0.944 -0.873 -0.163 -1.134 RESID 82 (V): 1.593 -0.538 1.596 0.093 -0.738 -0.291 RESID 83 (D): 9.989 1.179 ----- 2.216 2.055 0.540 RESID 84 (Y): 3.456 0.174 1.533 0.089 -0.358 -0.017 RESID 85 (A): 0.495 -0.110 1.487 1.036 -0.049 1.321 RESID 86 (C): -2.032 -0.044 -0.104 2.035 -0.577 0.230 RESID 87 (T): -2.846 0.107 0.148 -0.124 -0.531 -1.222 RESID 88 (P): ----- -0.205 ----- 0.515 -0.573 ----- RESID 89 (E): -1.704 -0.023 -0.117 0.479 -0.307 -0.137 RESID 90 (E): 2.468 -0.086 0.426 0.372 1.844 0.283 RESID 91 (V): -1.315 0.171 -0.041 0.645 -0.574 0.424 RESID 92 (Q): 1.167 -0.378 -0.510 1.898 -0.821 0.597 RESID 93 (Q): -1.076 -0.292 0.221 0.797 -0.002 0.148 RESID 94 (H): -0.228 -0.218 -0.793 -0.027 1.930 0.332 RESID 95 (F): ----- -0.176 ----- 1.069 3.111 ----- RESID 96 (Q): 0.194 -0.083 -1.097 0.270 -0.281 0.040 RESID 97 (S): -1.598 0.086 0.354 -1.001 -0.920 0.415 RESID 98 (C): 1.249 -0.280 -0.560 0.915 -0.172 0.599 RESID 99 (G): -1.714 ----- -2.313 -0.195 ----- -0.836 RESID 100 (T): 0.524 0.306 1.564 1.037 -1.233 1.997 RESID 101 (V): 4.571 -0.502 0.607 2.974 -1.705 1.081 RESID 102 (N): -1.347 -0.086 -0.331 -0.544 0.700 0.084 RESID 103 (R): -1.796 -0.128 0.079 1.414 -0.717 -0.250 RESID 104 (V): 3.142 -0.381 -0.012 0.739 -1.548 0.233 RESID 105 (T): -1.509 -0.241 0.654 -0.249 0.303 0.985 RESID 106 (I): 1.554 -1.079 1.441 2.132 -3.710 0.514 RESID 107 (L): -0.137 -0.557 1.589 0.456 -4.837 -1.144 RESID 108 (T): 0.936 0.651 1.109 -2.809 3.290 0.431 RESID 109 (D): -5.368 -0.002 2.372 -2.561 -0.561 0.103 RESID 110 (K): ----- -0.508 ----- 2.348 -1.041 ----- RESID 111 (F): -0.600 0.030 -0.048 -1.366 -1.258 -0.680 RESID 112 (G): 1.113 ----- 0.107 0.441 ----- 0.289 RESID 113 (Q): 1.962 -0.213 0.192 0.448 -1.244 -0.255 RESID 114 (P): ----- 0.080 ----- -0.160 0.813 ----- RESID 115 (K): -6.308 0.536 -0.960 -0.716 1.417 0.271 RESID 116 (G): 3.174 ----- -1.486 0.808 ----- 0.636 RESID 117 (F): -6.617 1.172 -1.474 -3.109 6.578 0.107 RESID 118 (A): -6.033 -0.558 0.079 -0.496 -0.073 1.090 RESID 119 (Y): 0.149 0.518 3.087 -2.221 -0.918 0.500 RESID 120 (V): 2.755 -0.728 -2.225 2.019 -1.328 0.133 RESID 121 (E): 5.257 -0.433 0.892 0.286 -0.805 -0.217 RESID 122 (F): 8.130 0.362 1.555 -0.097 -1.269 0.808 RESID 123 (V): -1.498 -0.172 0.285 1.196 1.673 1.367 RESID 124 (E): -1.341 0.173 -0.868 -0.734 -0.192 0.899 RESID 125 (I): -1.952 0.027 1.021 -0.345 0.441 0.093 RESID 126 (D): -1.626 -0.040 -1.240 -2.102 -0.549 0.055 RESID 127 (A): -2.126 -0.241 -0.665 -0.419 1.795 -0.939 RESID 128 (V): -2.008 -0.547 -0.540 1.766 -0.095 -0.229 RESID 129 (Q): -4.779 -0.029 0.182 -1.075 -0.565 -1.220 RESID 130 (N): -1.700 -0.030 0.429 -0.443 -1.250 -1.150 RESID 131 (A): 1.549 0.109 0.990 0.745 0.525 0.752 RESID 132 (L): 1.986 -0.237 2.252 0.960 -1.041 0.047 RESID 133 (L): -2.469 0.129 0.550 -1.105 -2.481 0.013 RESID 134 (L): -1.068 -0.112 2.425 0.439 3.581 0.274 RESID 135 (N): -1.755 -0.580 -0.581 3.651 0.121 -1.152 RESID 136 (E): -3.338 -0.305 -0.354 1.746 0.856 0.113 RESID 137 (T): -10.876 -0.006 -0.821 -1.294 0.548 -0.792 RESID 138 (E): -2.694 0.029 1.192 -0.346 -0.183 -0.003 RESID 139 (L): -1.068 -0.073 0.830 -0.252 0.413 -0.396 RESID 140 (H): 8.354 0.436 1.334 -0.436 0.126 0.837 RESID 141 (G): -0.549 ----- -0.829 0.210 ----- -0.092 RESID 142 (R): -0.145 -0.071 -0.182 0.019 0.774 -0.587 RESID 143 (Q): -2.105 -0.550 1.362 0.557 -0.383 -0.098 RESID 144 (L): 5.597 -0.587 1.139 2.484 -0.076 0.763 RESID 145 (K): 0.026 0.485 2.752 -1.429 -0.984 -1.097 RESID 146 (V): -3.220 -0.484 -1.154 1.504 1.688 0.772 RESID 147 (S): -1.534 -0.004 -0.936 0.762 -0.582 0.200 RESID 148 (A): -0.842 0.183 -0.338 0.400 -0.446 0.317 RESID 149 (K): -2.939 -0.209 0.441 3.222 1.345 -0.461 RESID 150 (R): -5.122 -0.257 -0.484 0.988 2.377 0.607 RESID 151 (T): -2.432 0.056 -0.353 -1.354 -0.045 -0.008 RESID 152 (N): -2.279 -0.130 0.108 1.028 -1.477 0.260 RESID 153 (I): 3.060 -0.056 -0.384 -1.248 1.109 -0.296 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 108 Average Difference: -0.190 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 117 Average Difference: 0.043 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 102 Average Difference: -0.106 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 112 Average Difference: 0.019 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 106 Average Difference: -0.080 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 108 Average Difference: -0.170 +/- 0.585 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.527 -3.102 RESID 41 (A): HA 4.053 4.053 4.642 -0.589 RESID 41 (A): C 177.959 177.959 177.082 0.877 RESID 41 (A): CA 52.695 52.695 51.288 1.407 RESID 41 (A): CB 18.996 18.996 20.168 -1.172 RESID 41 (A): H 7.929 7.929 8.291 -0.362 RESID 42 (L): N 120.311 120.311 121.570 -1.259 RESID 42 (L): HA 4.319 4.319 4.441 -0.122 RESID 42 (L): C 177.579 177.579 176.029 1.550 RESID 42 (L): CA 55.743 55.743 54.902 0.841 RESID 42 (L): CB 41.950 41.950 40.725 1.225 RESID 42 (L): H 8.136 8.136 8.106 0.030 RESID 43 (R): N 121.516 121.516 124.702 -3.186 RESID 43 (R): HA 4.343 4.343 4.517 -0.174 RESID 43 (R): C 177.096 177.096 175.025 2.071 RESID 43 (R): CA 59.676 59.676 55.033 4.643 RESID 43 (R): CB 32.908 32.908 33.652 -0.744 RESID 43 (R): H 8.050 8.050 7.947 0.103 RESID 45 (M): N 119.460 119.460 118.876 0.584 RESID 45 (M): HA 4.338 4.338 4.697 -0.359 RESID 45 (M): CA 56.060 56.060 55.545 0.515 RESID 45 (M): CB 29.770 29.770 33.276 -3.506 RESID 45 (M): H 8.480 8.480 8.179 0.301 RESID 46 (Q): N 122.270 122.270 121.957 0.313 RESID 46 (Q): HA 4.330 4.330 4.084 0.246 RESID 46 (Q): CA 55.898 55.898 58.932 -3.034 RESID 46 (Q): CB 28.840 28.840 27.355 1.485 RESID 46 (Q): H 8.430 8.430 8.817 -0.387 RESID 47 (A): N 122.720 122.720 122.632 0.088 RESID 47 (A): HA 4.226 4.226 4.188 0.038 RESID 47 (A): C 177.804 177.804 178.764 -0.960 RESID 47 (A): CA 53.096 53.096 54.109 -1.013 RESID 47 (A): CB 19.380 19.380 18.078 1.302 RESID 47 (A): H 8.280 8.280 8.342 -0.062 RESID 48 (K): N 119.580 119.580 118.129 1.451 RESID 48 (K): HA 4.012 4.012 4.124 -0.112 RESID 48 (K): CA 57.290 57.290 58.593 -1.303 RESID 48 (K): CB 32.085 32.085 32.154 -0.069 RESID 48 (K): H 8.080 8.080 7.680 0.400 RESID 49 (V): N 121.030 121.030 120.280 0.750 RESID 49 (V): HA 4.070 4.070 3.827 0.243 RESID 49 (V): CA 62.291 62.291 64.656 -2.365 RESID 49 (V): CB 32.550 32.550 31.462 1.088 RESID 49 (V): H 8.090 8.090 7.468 0.622 RESID 50 (E): N 118.970 118.970 116.940 2.030 RESID 50 (E): HA 4.305 4.305 4.218 0.087 RESID 50 (E): C 176.820 176.820 177.165 -0.345 RESID 50 (E): CA 56.334 56.334 57.464 -1.130 RESID 50 (E): CB 31.026 31.026 29.778 1.248 RESID 50 (E): H 8.250 8.250 7.561 0.689 RESID 51 (K): N 121.840 121.840 120.055 1.785 RESID 51 (K): HA 4.192 4.192 4.375 -0.183 RESID 51 (K): C 177.652 177.652 177.969 -0.317 RESID 51 (K): CA 57.012 57.012 57.739 -0.727 RESID 51 (K): CB 29.520 29.520 33.797 -4.277 RESID 51 (K): H 8.010 8.010 7.831 0.179 RESID 52 (E): N 121.184 121.184 119.771 1.413 RESID 52 (E): HA 4.296 4.296 4.143 0.153 RESID 52 (E): C 176.384 176.384 178.498 -2.114 RESID 52 (E): CA 57.415 57.415 58.069 -0.654 RESID 52 (E): CB 30.386 30.386 29.247 1.139 RESID 52 (E): H 8.285 8.285 8.429 -0.144 RESID 53 (M): N 121.967 121.967 117.731 4.236 RESID 53 (M): HA 4.273 4.273 4.327 -0.054 RESID 53 (M): C 176.401 176.401 177.530 -1.129 RESID 53 (M): CA 55.186 55.186 57.627 -2.442 RESID 53 (M): CB 33.173 33.173 31.506 1.667 RESID 53 (M): H 8.255 8.255 8.052 0.203 RESID 54 (G): N 110.280 110.280 105.009 5.271 RESID 54 (G): C 174.176 174.176 174.367 -0.191 RESID 54 (G): CA 45.520 45.520 44.561 0.959 RESID 54 (G): H 8.500 8.500 7.773 0.727 RESID 55 (A): N 123.420 123.420 124.252 -0.832 RESID 55 (A): HA 4.363 4.363 4.748 -0.385 RESID 55 (A): C 177.558 177.558 177.931 -0.373 RESID 55 (A): CA 52.550 52.550 51.698 0.852 RESID 55 (A): CB 19.250 19.250 18.797 0.453 RESID 55 (A): H 7.940 7.940 7.721 0.219 RESID 56 (V): N 119.580 119.580 115.563 4.017 RESID 56 (V): HA 4.126 4.126 3.952 0.174 RESID 56 (V): C 178.069 178.069 176.753 1.316 RESID 56 (V): CA 62.470 62.470 63.944 -1.474 RESID 56 (V): CB 32.890 32.890 31.422 1.468 RESID 56 (V): H 8.080 8.080 7.700 0.380 RESID 57 (Q): N 124.180 124.180 116.031 8.149 RESID 57 (Q): HA 4.285 4.285 4.413 -0.128 RESID 57 (Q): C 175.606 175.606 175.669 -0.063 RESID 57 (Q): CA 56.080 56.080 55.889 0.192 RESID 57 (Q): CB 29.890 29.890 28.555 1.335 RESID 57 (Q): H 8.450 8.450 8.374 0.076 RESID 58 (D): N 122.320 122.320 119.439 2.881 RESID 58 (D): HA 4.140 4.140 4.713 -0.573 RESID 58 (D): C 176.480 176.480 176.807 -0.327 RESID 58 (D): CA 54.240 54.240 55.565 -1.325 RESID 58 (D): CB 41.380 41.380 42.581 -1.201 RESID 58 (D): H 8.420 8.420 8.027 0.393 RESID 59 (S): N 117.270 117.270 114.958 2.312 RESID 59 (S): HA 4.480 4.480 4.645 -0.165 RESID 59 (S): C 174.918 174.918 175.436 -0.518 RESID 59 (S): CA 58.690 58.690 60.253 -1.563 RESID 59 (S): CB 63.700 63.700 65.633 -1.933 RESID 59 (S): H 8.430 8.430 8.370 0.060 RESID 60 (S): N 117.890 117.890 117.781 0.109 RESID 60 (S): HA 4.460 4.460 4.543 -0.083 RESID 60 (S): C 174.868 174.868 174.289 0.579 RESID 60 (S): CA 59.070 59.070 59.077 -0.007 RESID 60 (S): CB 63.800 63.800 62.812 0.988 RESID 60 (S): H 8.450 8.450 7.745 0.705 RESID 61 (S): N 117.500 117.500 116.757 0.743 RESID 61 (S): HA 4.627 4.627 4.668 -0.041 RESID 61 (S): C 174.819 174.819 176.433 -1.614 RESID 61 (S): CA 58.760 58.760 60.069 -1.309 RESID 61 (S): CB 63.670 63.670 64.170 -0.500 RESID 61 (S): H 8.280 8.280 7.369 0.911 RESID 62 (T): N 115.660 115.660 117.579 -1.919 RESID 62 (T): HA 4.382 4.382 4.190 0.192 RESID 62 (T): C 174.830 174.830 175.406 -0.576 RESID 62 (T): CA 62.000 62.000 65.321 -3.321 RESID 62 (T): CB 69.680 69.680 68.627 1.053 RESID 62 (T): H 8.160 8.160 7.533 0.627 RESID 63 (S): N 118.100 118.100 115.979 2.121 RESID 63 (S): HA 4.453 4.453 4.375 0.078 RESID 63 (S): C 174.634 174.634 175.334 -0.700 RESID 63 (S): CA 58.590 58.590 60.867 -2.277 RESID 63 (S): CB 63.580 63.580 63.359 0.221 RESID 63 (S): H 8.290 8.290 8.406 -0.116 RESID 64 (A): N 126.120 126.120 123.829 2.291 RESID 64 (A): HA 4.407 4.407 4.186 0.221 RESID 64 (A): C 178.376 178.376 178.452 -0.076 RESID 64 (A): CA 53.110 53.110 54.971 -1.861 RESID 64 (A): CB 19.350 19.350 18.632 0.718 RESID 64 (A): H 8.300 8.300 7.649 0.651 RESID 65 (T): N 112.880 112.880 109.107 3.773 RESID 65 (T): HA 4.288 4.288 4.169 0.119 RESID 65 (T): C 175.222 175.222 175.005 0.217 RESID 65 (T): CA 62.200 62.200 63.429 -1.229 RESID 65 (T): CB 70.040 70.040 68.610 1.430 RESID 65 (T): H 8.200 8.200 7.665 0.535 RESID 66 (Q): N 122.291 122.291 120.775 1.516 RESID 66 (Q): HA 4.100 4.100 4.431 -0.331 RESID 66 (Q): C 176.660 176.660 176.466 0.194 RESID 66 (Q): CA 57.275 57.275 57.228 0.047 RESID 66 (Q): CB 28.326 28.326 29.747 -1.421 RESID 66 (Q): H 8.418 8.418 7.437 0.981 RESID 67 (A): N 122.730 122.730 122.560 0.170 RESID 67 (A): HA 4.052 4.052 4.298 -0.246 RESID 67 (A): C 179.462 179.462 179.824 -0.362 RESID 67 (A): CA 54.071 54.071 54.639 -0.568 RESID 67 (A): CB 18.405 18.405 18.717 -0.312 RESID 67 (A): H 8.284 8.284 8.397 -0.113 RESID 68 (E): N 119.592 119.592 119.277 0.315 RESID 68 (E): HA 4.079 4.079 4.011 0.068 RESID 68 (E): CA 57.847 57.847 59.118 -1.271 RESID 68 (E): CB 29.997 29.997 29.334 0.663 RESID 68 (E): H 8.078 8.078 8.413 -0.335 RESID 69 (K): N 121.015 121.015 120.308 0.707 RESID 69 (K): HA 4.004 4.004 4.004 0.000 RESID 69 (K): C 177.871 177.871 178.643 -0.772 RESID 69 (K): CA 58.544 58.544 58.912 -0.368 RESID 69 (K): CB 32.503 32.503 31.749 0.754 RESID 69 (K): H 8.090 8.090 7.793 0.297 RESID 70 (E): N 118.996 118.996 118.005 0.991 RESID 70 (E): HA 4.029 4.029 4.024 0.005 RESID 70 (E): C 178.364 178.364 179.078 -0.714 RESID 70 (E): CA 58.669 58.669 59.761 -1.091 RESID 70 (E): CB 29.550 29.550 29.346 0.204 RESID 70 (E): H 8.251 8.251 7.827 0.424 RESID 71 (E): N 121.851 121.851 119.873 1.978 RESID 71 (E): HA 4.020 4.020 4.385 -0.365 RESID 71 (E): C 178.705 178.705 179.167 -0.462 RESID 71 (E): CA 59.365 59.365 57.985 1.380 RESID 71 (E): CB 29.411 29.411 29.677 -0.266 RESID 71 (E): H 8.005 8.005 7.857 0.148 RESID 72 (V): N 120.572 120.572 120.475 0.097 RESID 72 (V): HA 3.659 3.659 4.044 -0.385 RESID 72 (V): C 179.869 179.869 178.294 1.575 RESID 72 (V): CA 65.318 65.318 66.632 -1.313 RESID 72 (V): CB 32.241 32.241 31.393 0.848 RESID 72 (V): H 7.844 7.844 8.417 -0.573 RESID 73 (D): N 123.749 123.749 118.004 5.745 RESID 73 (D): HA 4.107 4.107 4.516 -0.409 RESID 73 (D): C 178.853 178.853 178.507 0.346 RESID 73 (D): CA 57.833 57.833 57.194 0.639 RESID 73 (D): CB 39.721 39.721 41.073 -1.352 RESID 73 (D): H 8.602 8.602 8.572 0.030 RESID 74 (S): N 115.484 115.484 112.701 2.783 RESID 74 (S): HA 4.308 4.308 4.623 -0.315 RESID 74 (S): C 173.357 173.357 175.637 -2.280 RESID 74 (S): CA 61.037 61.037 60.266 0.771 RESID 74 (S): CB 63.406 63.406 63.613 -0.207 RESID 74 (S): H 8.098 8.098 7.573 0.525 RESID 75 (R): N 118.929 118.929 121.036 -2.107 RESID 75 (R): HA 4.698 4.698 4.649 0.049 RESID 75 (R): C 174.593 174.593 174.122 0.471 RESID 75 (R): CA 55.882 55.882 54.422 1.460 RESID 75 (R): CB 30.665 30.665 28.895 1.770 RESID 75 (R): H 7.295 7.295 7.635 -0.340 RESID 76 (S): N 112.430 112.430 114.396 -1.966 RESID 76 (S): HA 6.060 6.060 5.562 0.498 RESID 76 (S): C 172.876 172.876 173.136 -0.260 RESID 76 (S): CA 57.140 57.140 55.648 1.492 RESID 76 (S): CB 66.790 66.790 65.952 0.838 RESID 76 (S): H 7.480 7.480 7.327 0.153 RESID 77 (I): N 113.480 113.480 118.956 -5.476 RESID 77 (I): HA 5.040 5.040 5.107 -0.067 RESID 77 (I): C 173.901 173.901 173.842 0.059 RESID 77 (I): CA 59.300 59.300 59.712 -0.411 RESID 77 (I): CB 41.100 41.100 40.925 0.175 RESID 77 (I): H 8.910 8.910 8.414 0.496 RESID 78 (Y): N 123.410 123.410 127.306 -3.896 RESID 78 (Y): HA 5.288 5.288 4.882 0.406 RESID 78 (Y): C 173.904 173.904 174.288 -0.384 RESID 78 (Y): CA 56.100 56.100 57.179 -1.079 RESID 78 (Y): CB 41.270 41.270 40.656 0.614 RESID 78 (Y): H 9.200 9.200 9.128 0.072 RESID 79 (V): N 127.570 127.570 128.869 -1.299 RESID 79 (V): HA 4.903 4.903 4.525 0.378 RESID 79 (V): C 174.037 174.037 175.190 -1.153 RESID 79 (V): CA 60.220 60.220 61.647 -1.427 RESID 79 (V): CB 33.800 33.800 31.588 2.212 RESID 79 (V): H 9.020 9.020 8.703 0.317 RESID 80 (G): N 112.870 112.870 113.843 -0.973 RESID 80 (G): C 173.042 173.042 173.262 -0.220 RESID 80 (G): CA 43.730 43.730 42.931 0.799 RESID 80 (G): H 9.660 9.660 9.176 0.484 RESID 81 (N): N 116.490 116.490 115.139 1.351 RESID 81 (N): HA 4.187 4.187 4.387 -0.200 RESID 81 (N): C 173.561 173.561 174.676 -1.115 RESID 81 (N): CA 53.290 53.290 54.241 -0.951 RESID 81 (N): CB 37.640 37.640 37.611 0.029 RESID 81 (N): H 7.910 7.910 9.096 -1.186 RESID 82 (V): N 116.730 116.730 115.009 1.721 RESID 82 (V): HA 3.415 3.415 3.963 -0.548 RESID 82 (V): C 176.957 176.957 175.508 1.449 RESID 82 (V): CA 61.610 61.610 61.920 -0.311 RESID 82 (V): CB 31.660 31.660 32.289 -0.629 RESID 82 (V): H 7.340 7.340 7.454 -0.114 RESID 83 (D): N 130.560 130.560 120.027 10.533 RESID 83 (D): HA 5.600 5.600 4.580 1.020 RESID 83 (D): CA 55.780 55.780 53.218 2.562 RESID 83 (D): CB 44.330 44.330 42.526 1.804 RESID 83 (D): H 8.870 8.870 8.372 0.498 RESID 84 (Y): N 125.410 125.410 121.962 3.448 RESID 84 (Y): HA 4.389 4.389 4.152 0.237 RESID 84 (Y): C 176.793 176.793 174.672 2.121 RESID 84 (Y): CA 58.920 58.920 58.658 0.262 RESID 84 (Y): CB 37.110 37.110 37.709 -0.599 RESID 84 (Y): H 8.160 8.160 8.439 -0.279 RESID 85 (A): N 120.500 120.500 119.291 1.209 RESID 85 (A): HA 4.258 4.258 4.327 -0.069 RESID 85 (A): C 178.380 178.380 176.935 1.445 RESID 85 (A): CA 52.010 52.010 50.624 1.386 RESID 85 (A): CB 19.060 19.060 18.975 0.085 RESID 85 (A): H 8.770 8.770 7.369 1.401 RESID 86 (C): N 117.350 117.350 119.292 -1.942 RESID 86 (C): HA 4.340 4.340 4.476 -0.136 RESID 86 (C): C 174.871 174.871 174.949 -0.078 RESID 86 (C): CA 60.640 60.640 58.437 2.203 RESID 86 (C): CB 27.700 27.700 27.334 0.366 RESID 86 (C): H 7.610 7.610 7.178 0.432 RESID 87 (T): N 114.580 114.580 118.438 -3.858 RESID 87 (T): HA 4.811 4.811 4.758 0.053 RESID 87 (T): C 174.044 174.044 174.185 -0.141 RESID 87 (T): CA 58.900 58.900 58.663 0.237 RESID 87 (T): CB 68.920 68.920 69.373 -0.453 RESID 87 (T): H 8.170 8.170 9.314 -1.144 RESID 88 (P): HA 3.990 3.990 4.145 -0.155 RESID 88 (P): CA 65.876 65.876 65.588 0.288 RESID 88 (P): CB 31.403 31.403 31.810 -0.407 RESID 89 (E): N 116.830 116.830 117.778 -0.948 RESID 89 (E): HA 4.014 4.014 4.018 -0.004 RESID 89 (E): C 178.625 178.625 178.782 -0.157 RESID 89 (E): CA 60.750 60.750 60.589 0.161 RESID 89 (E): CB 28.880 28.880 28.890 -0.010 RESID 89 (E): H 8.730 8.730 9.041 -0.311 RESID 90 (E): N 121.420 121.420 119.702 1.718 RESID 90 (E): HA 4.007 4.007 3.994 0.013 RESID 90 (E): C 179.643 179.643 178.665 0.978 RESID 90 (E): CA 59.460 59.460 58.875 0.585 RESID 90 (E): CB 31.050 31.050 29.253 1.798 RESID 90 (E): H 7.910 7.910 7.743 0.167 RESID 91 (V): N 119.490 119.490 121.102 -1.612 RESID 91 (V): HA 3.583 3.583 3.306 0.277 RESID 91 (V): C 177.513 177.513 177.587 -0.074 RESID 91 (V): CA 66.740 66.740 66.881 -0.141 RESID 91 (V): CB 31.280 31.280 31.705 -0.425 RESID 91 (V): H 7.580 7.580 7.331 0.249 RESID 92 (Q): N 119.870 119.870 118.953 0.917 RESID 92 (Q): HA 3.696 3.696 3.879 -0.183 RESID 92 (Q): C 177.791 177.791 178.407 -0.616 RESID 92 (Q): CA 60.560 60.560 58.794 1.766 RESID 92 (Q): CB 27.620 27.620 28.087 -0.467 RESID 92 (Q): H 8.750 8.750 8.115 0.635 RESID 93 (Q): N 116.050 116.050 117.181 -1.131 RESID 93 (Q): HA 4.005 4.005 3.975 0.030 RESID 93 (Q): C 177.995 177.995 177.739 0.256 RESID 93 (Q): CA 58.650 58.650 57.994 0.656 RESID 93 (Q): CB 28.290 28.290 28.328 -0.038 RESID 93 (Q): H 8.370 8.370 8.019 0.351 RESID 94 (H): N 119.340 119.340 119.257 0.083 RESID 94 (H): HA 4.046 4.046 4.334 -0.288 RESID 94 (H): C 176.123 176.123 177.594 -1.471 RESID 94 (H): CA 59.600 59.600 59.107 0.493 RESID 94 (H): CB 32.070 32.070 30.049 2.021 RESID 94 (H): H 7.720 7.720 7.133 0.587 RESID 95 (F): HA 4.550 4.550 4.657 -0.107 RESID 95 (F): CA 58.862 58.862 57.006 1.856 RESID 95 (F): CB 40.836 40.836 37.574 3.262 RESID 96 (Q): N 120.730 120.730 119.506 1.224 RESID 96 (Q): HA 4.162 4.162 4.284 -0.122 RESID 96 (Q): C 176.205 176.205 176.823 -0.618 RESID 96 (Q): CA 58.720 58.720 58.337 0.383 RESID 96 (Q): CB 27.910 27.910 28.221 -0.311 RESID 96 (Q): H 7.800 7.800 7.652 0.148 RESID 97 (S): N 113.500 113.500 114.237 -0.737 RESID 97 (S): HA 4.318 4.318 4.277 0.041 RESID 97 (S): C 175.901 175.901 175.164 0.737 RESID 97 (S): CA 59.720 59.720 60.661 -0.941 RESID 97 (S): CB 62.380 62.380 63.198 -0.818 RESID 97 (S): H 8.380 8.380 7.975 0.405 RESID 98 (C): N 119.480 119.480 118.261 1.219 RESID 98 (C): HA 4.076 4.076 4.632 -0.556 RESID 98 (C): C 173.946 173.946 174.638 -0.692 RESID 98 (C): CA 61.130 61.130 60.488 0.642 RESID 98 (C): CB 28.890 28.890 30.239 -1.349 RESID 98 (C): H 8.180 8.180 7.706 0.474 RESID 99 (G): N 104.740 104.740 106.949 -2.209 RESID 99 (G): C 170.284 170.284 172.584 -2.300 RESID 99 (G): CA 44.340 44.340 44.528 -0.188 RESID 99 (G): H 7.370 7.370 8.265 -0.895 RESID 100 (T): N 118.030 118.030 119.254 -1.224 RESID 100 (T): HA 4.276 4.276 4.053 0.223 RESID 100 (T): C 175.012 175.012 173.403 1.609 RESID 100 (T): CA 63.640 63.640 62.820 0.820 RESID 100 (T): CB 68.070 68.070 69.057 -0.987 RESID 100 (T): H 10.040 10.040 8.052 1.988 RESID 101 (V): N 130.480 130.480 123.672 6.808 RESID 101 (V): HA 3.740 3.740 4.196 -0.456 RESID 101 (V): C 175.150 175.150 174.240 0.910 RESID 101 (V): CA 63.410 63.410 59.918 3.492 RESID 101 (V): CB 32.480 32.480 34.177 -1.697 RESID 101 (V): H 9.160 9.160 7.823 1.337 RESID 102 (N): N 127.580 127.580 126.757 0.823 RESID 102 (N): HA 4.781 4.781 4.973 -0.192 RESID 102 (N): C 174.958 174.958 175.375 -0.417 RESID 102 (N): CA 53.820 53.820 54.557 -0.737 RESID 102 (N): CB 40.800 40.800 40.855 -0.055 RESID 102 (N): H 9.510 9.510 9.009 0.501 RESID 103 (R): N 115.420 115.420 119.745 -4.325 RESID 103 (R): HA 4.424 4.424 4.725 -0.301 RESID 103 (R): C 173.481 173.481 173.903 -0.422 RESID 103 (R): CA 56.220 56.220 54.896 1.324 RESID 103 (R): CB 33.790 33.790 32.736 1.054 RESID 103 (R): H 7.460 7.460 7.851 -0.391 RESID 104 (V): N 125.340 125.340 123.374 1.966 RESID 104 (V): HA 4.623 4.623 5.003 -0.380 RESID 104 (V): C 174.574 174.574 174.427 0.147 RESID 104 (V): CA 61.340 61.340 59.845 1.495 RESID 104 (V): CB 34.240 34.240 35.127 -0.887 RESID 104 (V): H 8.680 8.680 8.533 0.147 RESID 105 (T): N 123.560 123.560 122.901 0.659 RESID 105 (T): HA 4.505 4.505 4.607 -0.102 RESID 105 (T): C 173.548 173.548 172.054 1.494 RESID 105 (T): CA 61.250 61.250 61.354 -0.104 RESID 105 (T): CB 70.950 70.950 71.286 -0.336 RESID 105 (T): H 8.950 8.950 7.835 1.115 RESID 106 (I): N 128.490 128.490 124.967 3.523 RESID 106 (I): HA 4.113 4.113 5.093 -0.980 RESID 106 (I): C 175.683 175.683 174.008 1.675 RESID 106 (I): CA 61.250 61.250 58.681 2.568 RESID 106 (I): CB 37.080 37.080 41.449 -4.369 RESID 106 (I): H 9.090 9.090 8.269 0.821 RESID 107 (L): N 129.960 129.960 129.094 0.866 RESID 107 (L): HA 4.371 4.371 4.981 -0.610 RESID 107 (L): C 176.597 176.597 175.232 1.365 RESID 107 (L): CA 54.764 54.764 54.003 0.761 RESID 107 (L): CB 41.380 41.380 45.892 -4.512 RESID 107 (L): H 8.100 8.100 9.310 -1.210 RESID 108 (T): N 120.520 120.520 118.090 2.430 RESID 108 (T): HA 5.052 5.052 4.530 0.522 RESID 108 (T): C 174.742 174.742 173.776 0.966 RESID 108 (T): CA 59.150 59.150 61.566 -2.416 RESID 108 (T): CB 72.610 72.610 69.948 2.662 RESID 108 (T): H 8.770 8.770 8.355 0.415 RESID 109 (D): N 120.490 120.490 125.376 -4.886 RESID 109 (D): HA 4.699 4.699 4.794 -0.095 RESID 109 (D): C 178.486 178.486 175.399 3.087 RESID 109 (D): CA 52.180 52.180 54.195 -2.015 RESID 109 (D): CB 41.900 41.900 42.860 -0.960 RESID 109 (D): H 8.780 8.780 8.684 0.096 RESID 110 (K): HA 4.046 4.046 4.586 -0.540 RESID 110 (K): CA 58.126 58.126 56.175 1.951 RESID 110 (K): CB 31.111 31.111 32.148 -1.037 RESID 111 (F): N 119.280 119.280 119.950 -0.670 RESID 111 (F): HA 4.739 4.739 4.844 -0.105 RESID 111 (F): C 176.204 176.204 176.162 0.042 RESID 111 (F): CA 57.000 57.000 57.895 -0.895 RESID 111 (F): CB 38.870 38.870 40.662 -1.792 RESID 111 (F): H 8.140 8.140 9.117 -0.977 RESID 112 (G): N 108.500 108.500 107.822 0.678 RESID 112 (G): C 174.044 174.044 173.848 0.196 RESID 112 (G): CA 45.310 45.310 44.775 0.535 RESID 112 (G): H 8.160 8.160 8.128 0.032 RESID 113 (Q): N 121.800 121.800 120.240 1.560 RESID 113 (Q): HA 4.657 4.657 4.782 -0.125 RESID 113 (Q): C 173.975 173.975 173.945 0.030 RESID 113 (Q): CA 52.860 52.860 52.507 0.353 RESID 113 (Q): CB 28.210 28.210 29.352 -1.141 RESID 113 (Q): H 8.550 8.550 8.718 -0.168 RESID 114 (P): HA 4.375 4.375 4.275 0.100 RESID 114 (P): CA 63.139 63.139 63.093 0.046 RESID 114 (P): CB 32.503 32.503 31.154 1.349 RESID 115 (K): N 118.340 118.340 124.226 -5.886 RESID 115 (K): HA 4.476 4.476 3.760 0.716 RESID 115 (K): C 176.793 176.793 177.647 -0.854 RESID 115 (K): CA 56.210 56.210 57.200 -0.990 RESID 115 (K): CB 34.450 34.450 32.674 1.776 RESID 115 (K): H 8.230 8.230 7.840 0.390 RESID 116 (G): N 108.590 108.590 106.682 1.908 RESID 116 (G): C 173.334 173.334 174.855 -1.521 RESID 116 (G): CA 45.450 45.450 44.466 0.984 RESID 116 (G): H 8.970 8.970 8.123 0.847 RESID 117 (F): N 115.720 115.720 121.794 -6.074 RESID 117 (F): HA 5.602 5.602 4.396 1.206 RESID 117 (F): C 173.203 173.203 174.654 -1.451 RESID 117 (F): CA 55.280 55.280 58.308 -3.028 RESID 117 (F): CB 44.290 44.290 37.797 6.493 RESID 117 (F): H 7.390 7.390 7.261 0.129 RESID 118 (A): N 120.800 120.800 126.154 -5.354 RESID 118 (A): HA 5.216 5.216 5.618 -0.402 RESID 118 (A): C 175.150 175.150 175.027 0.123 RESID 118 (A): CA 50.100 50.100 50.750 -0.650 RESID 118 (A): CB 23.490 23.490 23.404 0.086 RESID 118 (A): H 9.290 9.290 8.073 1.217 RESID 119 (Y): N 116.410 116.410 114.087 2.323 RESID 119 (Y): HA 5.929 5.929 5.588 0.341 RESID 119 (Y): C 176.163 176.163 173.371 2.792 RESID 119 (Y): CA 54.730 54.730 56.552 -1.822 RESID 119 (Y): CB 40.530 40.530 41.463 -0.933 RESID 119 (Y): H 8.690 8.690 7.992 0.698 RESID 120 (V): N 122.040 122.040 116.074 5.966 RESID 120 (V): HA 4.313 4.313 5.161 -0.848 RESID 120 (V): C 172.571 172.571 174.814 -2.243 RESID 120 (V): CA 61.570 61.570 59.638 1.932 RESID 120 (V): CB 33.090 33.090 34.990 -1.901 RESID 120 (V): H 8.180 8.180 8.134 0.046 RESID 121 (E): N 127.660 127.660 122.497 5.163 RESID 121 (E): HA 4.756 4.756 5.296 -0.540 RESID 121 (E): C 175.608 175.608 174.603 1.005 RESID 121 (E): CA 54.320 54.320 53.955 0.365 RESID 121 (E): CB 32.770 32.770 33.890 -1.120 RESID 121 (E): H 8.540 8.540 8.832 -0.292 RESID 122 (F): N 127.040 127.040 120.069 6.971 RESID 122 (F): HA 5.243 5.243 4.851 0.392 RESID 122 (F): C 175.428 175.428 174.623 0.805 RESID 122 (F): CA 56.960 56.960 56.419 0.541 RESID 122 (F): CB 41.970 41.970 42.736 -0.766 RESID 122 (F): H 9.140 9.140 8.297 0.843 RESID 123 (V): N 119.520 119.520 121.305 -1.785 RESID 123 (V): HA 3.707 3.707 3.855 -0.148 RESID 123 (V): C 176.096 176.096 175.652 0.444 RESID 123 (V): CA 65.913 65.913 64.584 1.329 RESID 123 (V): CB 33.312 33.312 31.548 1.764 RESID 123 (V): H 8.460 8.460 7.187 1.273 RESID 124 (E): N 117.650 117.650 119.238 -1.588 RESID 124 (E): HA 4.547 4.547 4.310 0.237 RESID 124 (E): C 177.173 177.173 177.731 -0.558 RESID 124 (E): CA 55.740 55.740 56.336 -0.596 RESID 124 (E): CB 30.290 30.290 30.149 0.141 RESID 124 (E): H 8.820 8.820 7.730 1.090 RESID 125 (I): N 122.410 122.410 126.608 -4.198 RESID 125 (I): HA 3.887 3.887 3.770 0.117 RESID 125 (I): C 178.479 178.479 177.573 0.906 RESID 125 (I): CA 64.710 64.710 65.562 -0.852 RESID 125 (I): CB 38.530 38.530 38.009 0.521 RESID 125 (I): H 8.640 8.640 8.736 -0.096 RESID 126 (D): N 119.400 119.400 120.546 -1.146 RESID 126 (D): HA 4.313 4.313 4.484 -0.171 RESID 126 (D): C 176.586 176.586 178.465 -1.879 RESID 126 (D): CA 56.070 56.070 57.651 -1.581 RESID 126 (D): CB 40.120 40.120 40.497 -0.377 RESID 126 (D): H 8.490 8.490 8.550 -0.060 RESID 127 (A): N 119.890 119.890 122.978 -3.088 RESID 127 (A): HA 3.807 3.807 4.140 -0.333 RESID 127 (A): C 179.181 179.181 179.845 -0.664 RESID 127 (A): CA 54.610 54.610 55.190 -0.580 RESID 127 (A): CB 20.110 20.110 18.753 1.357 RESID 127 (A): H 7.240 7.240 8.036 -0.796 RESID 128 (V): N 116.730 116.730 118.935 -2.205 RESID 128 (V): HA 3.142 3.142 3.724 -0.582 RESID 128 (V): C 176.945 176.945 177.261 -0.316 RESID 128 (V): CA 66.930 66.930 65.044 1.886 RESID 128 (V): CB 31.670 31.670 31.793 -0.122 RESID 128 (V): H 7.340 7.340 7.573 -0.233 RESID 129 (Q): N 115.050 115.050 120.058 -5.008 RESID 129 (Q): HA 3.941 3.941 3.975 -0.034 RESID 129 (Q): C 178.764 178.764 178.439 0.325 RESID 129 (Q): CA 58.560 58.560 59.569 -1.009 RESID 129 (Q): CB 27.920 27.920 28.415 -0.495 RESID 129 (Q): H 7.280 7.280 8.460 -1.180 RESID 130 (N): N 116.050 116.050 117.673 -1.623 RESID 130 (N): HA 4.450 4.450 4.529 -0.079 RESID 130 (N): C 177.652 177.652 177.288 0.364 RESID 130 (N): CA 55.400 55.400 55.896 -0.496 RESID 130 (N): CB 37.370 37.370 38.660 -1.290 RESID 130 (N): H 7.000 7.000 8.075 -1.075 RESID 131 (A): N 124.180 124.180 123.234 0.946 RESID 131 (A): HA 4.288 4.288 4.136 0.152 RESID 131 (A): C 180.149 180.149 179.237 0.912 RESID 131 (A): CA 55.300 55.300 54.615 0.685 RESID 131 (A): CB 19.400 19.400 18.829 0.571 RESID 131 (A): H 8.340 8.340 7.434 0.906 RESID 132 (L): N 117.570 117.570 116.015 1.555 RESID 132 (L): HA 3.929 3.929 4.103 -0.174 RESID 132 (L): C 180.273 180.273 177.930 2.343 RESID 132 (L): CA 57.940 57.940 56.970 0.970 RESID 132 (L): CB 40.600 40.600 41.582 -0.982 RESID 132 (L): H 8.080 8.080 8.111 -0.031 RESID 133 (L): N 117.250 117.250 119.775 -2.525 RESID 133 (L): HA 4.347 4.347 4.216 0.131 RESID 133 (L): C 177.652 177.652 176.998 0.654 RESID 133 (L): CA 56.130 56.130 56.566 -0.436 RESID 133 (L): CB 40.630 40.630 43.332 -2.702 RESID 133 (L): H 7.250 7.250 7.161 0.089 RESID 134 (L): N 117.420 117.420 119.415 -1.995 RESID 134 (L): HA 4.509 4.509 4.535 -0.026 RESID 134 (L): C 177.787 177.787 175.286 2.501 RESID 134 (L): CA 54.430 54.430 54.445 -0.015 RESID 134 (L): CB 44.540 44.540 40.787 3.753 RESID 134 (L): H 8.000 8.000 8.097 -0.097 RESID 135 (N): N 120.280 120.280 121.282 -1.002 RESID 135 (N): HA 4.344 4.344 4.768 -0.424 RESID 135 (N): C 174.454 174.454 174.436 0.018 RESID 135 (N): CA 56.680 56.680 53.533 3.147 RESID 135 (N): CB 39.440 39.440 41.048 -1.608 RESID 135 (N): H 7.520 7.520 8.518 -0.998 RESID 136 (E): N 118.740 118.740 120.473 -1.733 RESID 136 (E): HA 4.015 4.015 4.287 -0.272 RESID 136 (E): C 175.964 175.964 175.762 0.202 RESID 136 (E): CA 59.150 59.150 57.154 1.996 RESID 136 (E): CB 29.163 29.163 27.998 1.165 RESID 136 (E): H 8.660 8.660 8.568 0.092 RESID 137 (T): N 108.510 108.510 118.548 -10.038 RESID 137 (T): HA 4.508 4.508 4.518 -0.010 RESID 137 (T): C 173.064 173.064 174.425 -1.361 RESID 137 (T): CA 61.590 61.590 62.902 -1.312 RESID 137 (T): CB 71.590 71.590 71.018 0.572 RESID 137 (T): H 7.530 7.530 8.297 -0.767 RESID 138 (E): N 119.500 119.500 122.183 -2.683 RESID 138 (E): HA 4.876 4.876 4.890 -0.014 RESID 138 (E): C 175.568 175.568 173.996 1.572 RESID 138 (E): CA 55.800 55.800 55.587 0.213 RESID 138 (E): CB 31.960 31.960 32.639 -0.679 RESID 138 (E): H 8.400 8.400 8.431 -0.031 RESID 139 (L): N 124.350 124.350 124.343 0.007 RESID 139 (L): HA 4.475 4.475 4.566 -0.091 RESID 139 (L): C 176.818 176.818 175.939 0.879 RESID 139 (L): CA 54.020 54.020 54.726 -0.706 RESID 139 (L): CB 44.650 44.650 45.210 -0.560 RESID 139 (L): H 8.640 8.640 9.022 -0.382 RESID 140 (H): N 131.790 131.790 122.893 8.897 RESID 140 (H): HA 4.569 4.569 4.043 0.526 RESID 140 (H): C 176.532 176.532 174.524 2.008 RESID 140 (H): CA 56.379 56.379 57.480 -1.101 RESID 140 (H): CB 28.840 28.840 29.381 -0.541 RESID 140 (H): H 9.990 9.990 9.243 0.747 RESID 141 (G): N 102.360 102.360 103.371 -1.011 RESID 141 (G): C 173.520 173.520 174.276 -0.756 RESID 141 (G): CA 45.460 45.460 45.327 0.133 RESID 141 (G): H 8.810 8.810 8.680 0.130 RESID 142 (R): N 118.870 118.870 120.416 -1.546 RESID 142 (R): HA 4.592 4.592 4.711 -0.119 RESID 142 (R): C 174.454 174.454 174.273 0.181 RESID 142 (R): CA 54.160 54.160 54.184 -0.024 RESID 142 (R): CB 33.620 33.620 33.038 0.582 RESID 142 (R): H 7.450 7.450 7.846 -0.396 RESID 143 (Q): N 119.460 119.460 119.732 -0.272 RESID 143 (Q): HA 4.341 4.341 4.423 -0.082 RESID 143 (Q): C 175.864 175.864 173.961 1.903 RESID 143 (Q): CA 55.288 55.288 55.111 0.177 RESID 143 (Q): CB 29.500 29.500 30.660 -1.160 RESID 143 (Q): H 8.480 8.480 8.477 0.003 RESID 144 (L): N 126.570 126.570 115.422 11.148 RESID 144 (L): HA 4.499 4.499 5.187 -0.688 RESID 144 (L): C 177.321 177.321 175.540 1.781 RESID 144 (L): CA 54.785 54.785 52.581 2.204 RESID 144 (L): CB 44.220 44.220 44.566 -0.346 RESID 144 (L): H 9.120 9.120 8.077 1.043 RESID 145 (K): N 121.040 121.040 121.134 -0.094 RESID 145 (K): HA 5.189 5.189 4.888 0.301 RESID 145 (K): C 177.374 177.374 174.850 2.524 RESID 145 (K): CA 53.810 53.810 55.101 -1.291 RESID 145 (K): CB 33.710 33.710 36.159 -2.449 RESID 145 (K): H 7.770 7.770 8.843 -1.073 RESID 146 (V): N 125.710 125.710 127.712 -2.002 RESID 146 (V): HA 4.966 4.966 5.294 -0.328 RESID 146 (V): C 174.315 174.315 175.499 -1.184 RESID 146 (V): CA 61.830 61.830 60.350 1.480 RESID 146 (V): CB 34.760 34.760 33.060 1.700 RESID 146 (V): H 9.150 9.150 9.327 -0.177 RESID 147 (S): N 120.350 120.350 122.103 -1.753 RESID 147 (S): HA 4.785 4.785 4.758 0.027 RESID 147 (S): C 172.875 172.875 173.406 -0.531 RESID 147 (S): CA 56.820 56.820 56.655 0.165 RESID 147 (S): CB 66.290 66.290 66.667 -0.377 RESID 147 (S): H 9.010 9.010 9.083 -0.073 RESID 148 (A): N 124.950 124.950 125.546 -0.596 RESID 148 (A): HA 4.380 4.380 4.297 0.083 RESID 148 (A): C 177.449 177.449 177.968 -0.519 RESID 148 (A): CA 53.030 53.030 52.074 0.956 RESID 148 (A): CB 18.838 18.838 19.135 -0.297 RESID 148 (A): H 9.000 9.000 8.684 0.316 RESID 149 (K): N 123.420 123.420 126.972 -3.552 RESID 149 (K): HA 4.066 4.066 4.245 -0.179 RESID 149 (K): C 175.910 175.910 175.499 0.411 RESID 149 (K): CA 58.420 58.420 54.615 3.805 RESID 149 (K): CB 33.723 33.723 32.275 1.448 RESID 149 (K): H 8.200 8.200 8.433 -0.233 RESID 150 (R): N 120.500 120.500 122.389 -1.889 RESID 150 (R): HA 4.313 4.313 4.294 0.019 RESID 150 (R): C 175.579 175.579 176.585 -1.006 RESID 150 (R): CA 55.640 55.640 56.207 -0.567 RESID 150 (R): CB 30.980 30.980 29.605 1.375 RESID 150 (R): H 8.360 8.360 7.605 0.755 RESID 151 (T): N 116.330 116.330 120.730 -4.400 RESID 151 (T): HA 4.239 4.239 4.182 0.057 RESID 151 (T): C 173.848 173.848 173.712 0.136 RESID 151 (T): CA 61.780 61.780 63.461 -1.681 RESID 151 (T): CB 69.350 69.350 69.579 -0.229 RESID 151 (T): H 8.100 8.100 8.454 -0.354 RESID 152 (N): N 121.180 121.180 122.300 -1.120 RESID 152 (N): HA 4.640 4.640 4.908 -0.268 RESID 152 (N): C 174.129 174.129 173.994 0.135 RESID 152 (N): CA 53.150 53.150 52.432 0.718 RESID 152 (N): CB 38.890 38.890 40.434 -1.544 RESID 152 (N): H 8.360 8.360 8.140 0.220 RESID 153 (I): N 122.730 122.730 118.972 3.758 RESID 153 (I): HA 4.390 4.390 4.715 -0.325 RESID 153 (I): C 174.354 174.354 173.696 0.658 RESID 153 (I): CA 58.720 58.720 58.362 0.358 RESID 153 (I): CB 38.890 38.890 38.518 0.372 RESID 153 (I): H 8.030 8.030 8.139 -0.109 N HA C CA CB H RESID 42 (L): -1.259 -0.122 1.550 0.841 1.225 0.030 RESID 43 (R): -3.186 -0.174 2.071 4.643 -0.744 0.103 RESID 45 (M): 0.584 -0.359 ----- 0.515 -3.506 0.301 RESID 46 (Q): 0.313 0.246 ----- -3.034 1.485 -0.387 RESID 47 (A): 0.088 0.038 -0.960 -1.013 1.302 -0.062 RESID 48 (K): 1.451 -0.112 ----- -1.303 -0.069 0.400 RESID 49 (V): 0.750 0.243 ----- -2.365 1.088 0.622 RESID 50 (E): 2.030 0.087 -0.345 -1.130 1.248 0.689 RESID 51 (K): 1.785 -0.183 -0.317 -0.727 -4.277 0.179 RESID 52 (E): 1.413 0.153 -2.114 -0.654 1.139 -0.144 RESID 53 (M): 4.236 -0.054 -1.129 -2.442 1.667 0.203 RESID 54 (G): 5.271 ----- -0.191 0.959 ----- 0.727 RESID 55 (A): -0.832 -0.385 -0.373 0.852 0.453 0.219 RESID 56 (V): 4.017 0.174 1.316 -1.474 1.468 0.380 RESID 57 (Q): 8.149 -0.128 -0.063 0.192 1.335 0.076 RESID 58 (D): 2.881 -0.573 -0.327 -1.325 -1.201 0.393 RESID 59 (S): 2.312 -0.165 -0.518 -1.563 -1.933 0.060 RESID 60 (S): 0.109 -0.083 0.579 -0.007 0.988 0.705 RESID 61 (S): 0.743 -0.041 -1.614 -1.309 -0.500 0.911 RESID 62 (T): -1.919 0.192 -0.576 -3.321 1.053 0.627 RESID 63 (S): 2.121 0.078 -0.700 -2.277 0.221 -0.116 RESID 64 (A): 2.291 0.221 -0.076 -1.861 0.718 0.651 RESID 65 (T): 3.773 0.119 0.217 -1.229 1.430 0.535 RESID 66 (Q): 1.516 -0.331 0.194 0.047 -1.421 0.981 RESID 67 (A): 0.170 -0.246 -0.362 -0.568 -0.312 -0.113 RESID 68 (E): 0.315 0.068 ----- -1.271 0.663 -0.335 RESID 69 (K): 0.707 0.000 -0.772 -0.368 0.754 0.297 RESID 70 (E): 0.991 0.005 -0.714 -1.091 0.204 0.424 RESID 71 (E): 1.978 -0.365 -0.462 1.380 -0.266 0.148 RESID 72 (V): 0.097 -0.385 1.575 -1.313 0.848 -0.573 RESID 73 (D): 5.745 -0.409 0.346 0.639 -1.352 0.030 RESID 74 (S): 2.783 -0.315 -2.280 0.771 -0.207 0.525 RESID 75 (R): -2.107 0.049 0.471 1.460 1.770 -0.340 RESID 76 (S): -1.966 0.498 -0.260 1.492 0.838 0.153 RESID 77 (I): -5.476 -0.067 0.059 -0.411 0.175 0.496 RESID 78 (Y): -3.896 0.406 -0.384 -1.079 0.614 0.072 RESID 79 (V): -1.299 0.378 -1.153 -1.427 2.212 0.317 RESID 80 (G): -0.973 ----- -0.220 0.799 ----- 0.484 RESID 81 (N): 1.351 -0.200 -1.115 -0.951 0.029 -1.186 RESID 82 (V): 1.721 -0.548 1.449 -0.311 -0.629 -0.114 RESID 83 (D): 10.533 1.020 ----- 2.562 1.804 0.498 RESID 84 (Y): 3.448 0.237 2.121 0.262 -0.599 -0.279 RESID 85 (A): 1.209 -0.069 1.445 1.386 0.085 1.401 RESID 86 (C): -1.942 -0.136 -0.078 2.203 0.366 0.432 RESID 87 (T): -3.858 0.053 -0.141 0.237 -0.453 -1.144 RESID 88 (P): ----- -0.155 ----- 0.288 -0.407 ----- RESID 89 (E): -0.948 -0.004 -0.157 0.161 -0.010 -0.311 RESID 90 (E): 1.718 0.013 0.978 0.585 1.798 0.167 RESID 91 (V): -1.612 0.277 -0.074 -0.141 -0.425 0.249 RESID 92 (Q): 0.917 -0.183 -0.616 1.766 -0.467 0.635 RESID 93 (Q): -1.131 0.030 0.256 0.656 -0.038 0.351 RESID 94 (H): 0.083 -0.288 -1.471 0.493 2.021 0.587 RESID 95 (F): ----- -0.107 ----- 1.856 3.262 ----- RESID 96 (Q): 1.224 -0.122 -0.618 0.383 -0.311 0.148 RESID 97 (S): -0.737 0.041 0.737 -0.941 -0.818 0.405 RESID 98 (C): 1.219 -0.556 -0.692 0.642 -1.349 0.474 RESID 99 (G): -2.209 ----- -2.300 -0.188 ----- -0.895 RESID 100 (T): -1.224 0.223 1.609 0.820 -0.987 1.988 RESID 101 (V): 6.808 -0.456 0.910 3.492 -1.697 1.337 RESID 102 (N): 0.823 -0.192 -0.417 -0.737 -0.055 0.501 RESID 103 (R): -4.325 -0.301 -0.422 1.324 1.054 -0.391 RESID 104 (V): 1.966 -0.380 0.147 1.495 -0.887 0.147 RESID 105 (T): 0.659 -0.102 1.494 -0.104 -0.336 1.115 RESID 106 (I): 3.523 -0.980 1.675 2.568 -4.369 0.821 RESID 107 (L): 0.866 -0.610 1.365 0.761 -4.512 -1.210 RESID 108 (T): 2.430 0.522 0.966 -2.416 2.662 0.415 RESID 109 (D): -4.886 -0.095 3.087 -2.015 -0.960 0.096 RESID 110 (K): ----- -0.540 ----- 1.951 -1.037 ----- RESID 111 (F): -0.670 -0.105 0.042 -0.895 -1.792 -0.977 RESID 112 (G): 0.678 ----- 0.196 0.535 ----- 0.032 RESID 113 (Q): 1.560 -0.125 0.030 0.353 -1.141 -0.168 RESID 114 (P): ----- 0.100 ----- 0.046 1.349 ----- RESID 115 (K): -5.886 0.716 -0.854 -0.990 1.776 0.390 RESID 116 (G): 1.908 ----- -1.521 0.984 ----- 0.847 RESID 117 (F): -6.074 1.206 -1.451 -3.028 6.493 0.129 RESID 118 (A): -5.354 -0.402 0.123 -0.650 0.086 1.217 RESID 119 (Y): 2.323 0.341 2.792 -1.822 -0.933 0.698 RESID 120 (V): 5.966 -0.848 -2.243 1.932 -1.901 0.046 RESID 121 (E): 5.163 -0.540 1.005 0.365 -1.120 -0.292 RESID 122 (F): 6.971 0.392 0.805 0.541 -0.766 0.843 RESID 123 (V): -1.785 -0.148 0.444 1.329 1.764 1.273 RESID 124 (E): -1.588 0.237 -0.558 -0.596 0.141 1.090 RESID 125 (I): -4.198 0.117 0.906 -0.852 0.521 -0.096 RESID 126 (D): -1.146 -0.171 -1.879 -1.581 -0.377 -0.060 RESID 127 (A): -3.088 -0.333 -0.664 -0.580 1.357 -0.796 RESID 128 (V): -2.205 -0.582 -0.316 1.886 -0.122 -0.233 RESID 129 (Q): -5.008 -0.034 0.325 -1.009 -0.495 -1.180 RESID 130 (N): -1.623 -0.079 0.364 -0.496 -1.290 -1.075 RESID 131 (A): 0.946 0.152 0.912 0.685 0.571 0.906 RESID 132 (L): 1.555 -0.174 2.343 0.970 -0.982 -0.031 RESID 133 (L): -2.525 0.131 0.654 -0.436 -2.702 0.089 RESID 134 (L): -1.995 -0.026 2.501 -0.015 3.753 -0.097 RESID 135 (N): -1.002 -0.424 0.018 3.147 -1.608 -0.998 RESID 136 (E): -1.733 -0.272 0.202 1.996 1.165 0.092 RESID 137 (T): -10.038 -0.010 -1.361 -1.312 0.572 -0.767 RESID 138 (E): -2.683 -0.014 1.572 0.213 -0.679 -0.031 RESID 139 (L): 0.007 -0.091 0.879 -0.706 -0.560 -0.382 RESID 140 (H): 8.897 0.526 2.008 -1.101 -0.541 0.747 RESID 141 (G): -1.011 ----- -0.756 0.133 ----- 0.130 RESID 142 (R): -1.546 -0.119 0.181 -0.024 0.582 -0.396 RESID 143 (Q): -0.272 -0.082 1.903 0.177 -1.160 0.003 RESID 144 (L): 11.148 -0.688 1.781 2.204 -0.346 1.043 RESID 145 (K): -0.094 0.301 2.524 -1.291 -2.449 -1.073 RESID 146 (V): -2.002 -0.328 -1.184 1.480 1.700 -0.177 RESID 147 (S): -1.753 0.027 -0.531 0.165 -0.377 -0.073 RESID 148 (A): -0.596 0.083 -0.519 0.956 -0.297 0.316 RESID 149 (K): -3.552 -0.179 0.411 3.805 1.448 -0.233 RESID 150 (R): -1.889 0.019 -1.006 -0.567 1.375 0.755 RESID 151 (T): -4.400 0.057 0.136 -1.681 -0.229 -0.354 RESID 152 (N): -1.120 -0.268 0.135 0.718 -1.544 0.220 RESID 153 (I): 3.758 -0.325 0.658 0.358 0.372 -0.109 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 108 Average Difference: -0.225 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 117 Average Difference: 0.062 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 102 Average Difference: -0.142 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 112 Average Difference: -0.043 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 106 Average Difference: -0.022 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 108 Average Difference: -0.156 +/- 0.606 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 123.821 -0.396 RESID 41 (A): HA 4.053 4.053 4.462 -0.409 RESID 41 (A): C 177.959 177.959 176.341 1.618 RESID 41 (A): CA 52.695 52.695 51.754 0.941 RESID 41 (A): CB 18.996 18.996 20.344 -1.348 RESID 41 (A): H 7.929 7.929 8.159 -0.230 RESID 42 (L): N 120.311 120.311 122.043 -1.732 RESID 42 (L): HA 4.319 4.319 4.450 -0.131 RESID 42 (L): C 177.579 177.579 176.118 1.461 RESID 42 (L): CA 55.743 55.743 55.091 0.652 RESID 42 (L): CB 41.950 41.950 40.792 1.158 RESID 42 (L): H 8.136 8.136 8.225 -0.089 RESID 43 (R): N 121.516 121.516 124.540 -3.024 RESID 43 (R): HA 4.343 4.343 4.516 -0.173 RESID 43 (R): C 177.096 177.096 175.548 1.548 RESID 43 (R): CA 59.676 59.676 55.408 4.268 RESID 43 (R): CB 32.908 32.908 33.394 -0.486 RESID 43 (R): H 8.050 8.050 8.116 -0.066 RESID 45 (M): N 119.460 119.460 115.533 3.927 RESID 45 (M): HA 4.338 4.338 4.678 -0.340 RESID 45 (M): CA 56.060 56.060 56.005 0.056 RESID 45 (M): CB 29.770 29.770 33.292 -3.522 RESID 45 (M): H 8.480 8.480 8.099 0.381 RESID 46 (Q): N 122.270 122.270 120.811 1.459 RESID 46 (Q): HA 4.330 4.330 4.177 0.153 RESID 46 (Q): CA 55.898 55.898 58.389 -2.491 RESID 46 (Q): CB 28.840 28.840 27.795 1.045 RESID 46 (Q): H 8.430 8.430 8.506 -0.076 RESID 47 (A): N 122.720 122.720 121.139 1.581 RESID 47 (A): HA 4.226 4.226 4.204 0.022 RESID 47 (A): C 177.804 177.804 178.485 -0.681 RESID 47 (A): CA 53.096 53.096 53.535 -0.439 RESID 47 (A): CB 19.380 19.380 18.256 1.124 RESID 47 (A): H 8.280 8.280 8.204 0.076 RESID 48 (K): N 119.580 119.580 118.305 1.275 RESID 48 (K): HA 4.012 4.012 4.257 -0.245 RESID 48 (K): CA 57.290 57.290 56.694 0.596 RESID 48 (K): CB 32.085 32.085 32.442 -0.357 RESID 48 (K): H 8.080 8.080 7.417 0.663 RESID 49 (V): N 121.030 121.030 120.323 0.707 RESID 49 (V): HA 4.070 4.070 3.587 0.483 RESID 49 (V): CA 62.291 62.291 65.716 -3.425 RESID 49 (V): CB 32.550 32.550 32.106 0.444 RESID 49 (V): H 8.090 8.090 7.650 0.440 RESID 50 (E): N 118.970 118.970 117.027 1.943 RESID 50 (E): HA 4.305 4.305 4.085 0.220 RESID 50 (E): C 176.820 176.820 177.960 -1.140 RESID 50 (E): CA 56.334 56.334 58.722 -2.388 RESID 50 (E): CB 31.026 31.026 28.984 2.042 RESID 50 (E): H 8.250 8.250 8.070 0.179 RESID 51 (K): N 121.840 121.840 118.325 3.515 RESID 51 (K): HA 4.192 4.192 4.308 -0.116 RESID 51 (K): C 177.652 177.652 179.073 -1.421 RESID 51 (K): CA 57.012 57.012 58.154 -1.141 RESID 51 (K): CB 29.520 29.520 32.912 -3.392 RESID 51 (K): H 8.010 8.010 7.721 0.289 RESID 52 (E): N 121.184 121.184 118.971 2.213 RESID 52 (E): HA 4.296 4.296 4.237 0.059 RESID 52 (E): C 176.384 176.384 178.374 -1.990 RESID 52 (E): CA 57.415 57.415 56.813 0.602 RESID 52 (E): CB 30.386 30.386 28.349 2.037 RESID 52 (E): H 8.285 8.285 7.979 0.306 RESID 53 (M): N 121.967 121.967 120.732 1.235 RESID 53 (M): HA 4.273 4.273 4.275 -0.002 RESID 53 (M): C 176.401 176.401 177.712 -1.311 RESID 53 (M): CA 55.186 55.186 58.661 -3.475 RESID 53 (M): CB 33.173 33.173 32.555 0.618 RESID 53 (M): H 8.255 8.255 7.595 0.660 RESID 54 (G): N 110.280 110.280 105.438 4.842 RESID 54 (G): C 174.176 174.176 173.999 0.177 RESID 54 (G): CA 45.520 45.520 45.029 0.491 RESID 54 (G): H 8.500 8.500 7.839 0.661 RESID 55 (A): N 123.420 123.420 123.344 0.076 RESID 55 (A): HA 4.363 4.363 4.752 -0.389 RESID 55 (A): C 177.558 177.558 176.967 0.591 RESID 55 (A): CA 52.550 52.550 51.189 1.361 RESID 55 (A): CB 19.250 19.250 19.409 -0.159 RESID 55 (A): H 7.940 7.940 7.615 0.325 RESID 56 (V): N 119.580 119.580 116.442 3.138 RESID 56 (V): HA 4.126 4.126 3.692 0.434 RESID 56 (V): C 178.069 178.069 176.576 1.493 RESID 56 (V): CA 62.470 62.470 64.987 -2.517 RESID 56 (V): CB 32.890 32.890 32.011 0.879 RESID 56 (V): H 8.080 8.080 7.232 0.848 RESID 57 (Q): N 124.180 124.180 115.527 8.653 RESID 57 (Q): HA 4.285 4.285 4.288 -0.003 RESID 57 (Q): C 175.606 175.606 175.362 0.244 RESID 57 (Q): CA 56.080 56.080 56.395 -0.315 RESID 57 (Q): CB 29.890 29.890 28.224 1.667 RESID 57 (Q): H 8.450 8.450 7.914 0.536 RESID 58 (D): N 122.320 122.320 119.636 2.684 RESID 58 (D): HA 4.140 4.140 4.647 -0.507 RESID 58 (D): C 176.480 176.480 177.368 -0.888 RESID 58 (D): CA 54.240 54.240 55.560 -1.320 RESID 58 (D): CB 41.380 41.380 42.587 -1.207 RESID 58 (D): H 8.420 8.420 8.062 0.358 RESID 59 (S): N 117.270 117.270 115.540 1.730 RESID 59 (S): HA 4.480 4.480 4.505 -0.025 RESID 59 (S): C 174.918 174.918 175.865 -0.947 RESID 59 (S): CA 58.690 58.690 60.571 -1.881 RESID 59 (S): CB 63.700 63.700 64.132 -0.432 RESID 59 (S): H 8.430 8.430 8.490 -0.060 RESID 60 (S): N 117.890 117.890 117.398 0.492 RESID 60 (S): HA 4.460 4.460 4.629 -0.169 RESID 60 (S): C 174.868 174.868 174.901 -0.033 RESID 60 (S): CA 59.070 59.070 57.323 1.747 RESID 60 (S): CB 63.800 63.800 62.695 1.105 RESID 60 (S): H 8.450 8.450 7.660 0.790 RESID 61 (S): N 117.500 117.500 116.822 0.678 RESID 61 (S): HA 4.627 4.627 4.435 0.192 RESID 61 (S): C 174.819 174.819 176.294 -1.475 RESID 61 (S): CA 58.760 58.760 60.394 -1.634 RESID 61 (S): CB 63.670 63.670 62.966 0.704 RESID 61 (S): H 8.280 8.280 8.552 -0.272 RESID 62 (T): N 115.660 115.660 118.752 -3.092 RESID 62 (T): HA 4.382 4.382 4.424 -0.042 RESID 62 (T): C 174.830 174.830 175.739 -0.909 RESID 62 (T): CA 62.000 62.000 65.520 -3.520 RESID 62 (T): CB 69.680 69.680 68.427 1.253 RESID 62 (T): H 8.160 8.160 8.217 -0.057 RESID 63 (S): N 118.100 118.100 117.720 0.380 RESID 63 (S): HA 4.453 4.453 4.223 0.230 RESID 63 (S): C 174.634 174.634 175.260 -0.626 RESID 63 (S): CA 58.590 58.590 61.175 -2.585 RESID 63 (S): CB 63.580 63.580 62.685 0.895 RESID 63 (S): H 8.290 8.290 7.528 0.762 RESID 64 (A): N 126.120 126.120 124.361 1.759 RESID 64 (A): HA 4.407 4.407 4.238 0.169 RESID 64 (A): C 178.376 178.376 178.483 -0.107 RESID 64 (A): CA 53.110 53.110 54.767 -1.657 RESID 64 (A): CB 19.350 19.350 18.737 0.613 RESID 64 (A): H 8.300 8.300 8.181 0.119 RESID 65 (T): N 112.880 112.880 112.280 0.600 RESID 65 (T): HA 4.288 4.288 4.126 0.162 RESID 65 (T): C 175.222 175.222 175.117 0.105 RESID 65 (T): CA 62.200 62.200 64.499 -2.299 RESID 65 (T): CB 70.040 70.040 68.965 1.075 RESID 65 (T): H 8.200 8.200 7.820 0.380 RESID 66 (Q): N 122.291 122.291 119.103 3.188 RESID 66 (Q): HA 4.100 4.100 4.356 -0.256 RESID 66 (Q): C 176.660 176.660 176.269 0.391 RESID 66 (Q): CA 57.275 57.275 57.064 0.211 RESID 66 (Q): CB 28.326 28.326 29.556 -1.230 RESID 66 (Q): H 8.418 8.418 7.472 0.946 RESID 67 (A): N 122.730 122.730 123.192 -0.462 RESID 67 (A): HA 4.052 4.052 4.233 -0.181 RESID 67 (A): C 179.462 179.462 179.778 -0.316 RESID 67 (A): CA 54.071 54.071 54.398 -0.327 RESID 67 (A): CB 18.405 18.405 18.590 -0.185 RESID 67 (A): H 8.284 8.284 7.613 0.671 RESID 68 (E): N 119.592 119.592 118.704 0.888 RESID 68 (E): HA 4.079 4.079 3.988 0.091 RESID 68 (E): CA 57.847 57.847 59.083 -1.236 RESID 68 (E): CB 29.997 29.997 29.465 0.532 RESID 68 (E): H 8.078 8.078 8.372 -0.294 RESID 69 (K): N 121.015 121.015 120.090 0.925 RESID 69 (K): HA 4.004 4.004 3.951 0.053 RESID 69 (K): C 177.871 177.871 178.432 -0.561 RESID 69 (K): CA 58.544 58.544 59.350 -0.806 RESID 69 (K): CB 32.503 32.503 31.827 0.676 RESID 69 (K): H 8.090 8.090 7.734 0.356 RESID 70 (E): N 118.996 118.996 118.097 0.899 RESID 70 (E): HA 4.029 4.029 4.103 -0.074 RESID 70 (E): C 178.364 178.364 178.966 -0.602 RESID 70 (E): CA 58.669 58.669 59.471 -0.802 RESID 70 (E): CB 29.550 29.550 29.477 0.073 RESID 70 (E): H 8.251 8.251 7.804 0.447 RESID 71 (E): N 121.851 121.851 118.967 2.884 RESID 71 (E): HA 4.020 4.020 4.176 -0.156 RESID 71 (E): C 178.705 178.705 179.107 -0.402 RESID 71 (E): CA 59.365 59.365 58.561 0.804 RESID 71 (E): CB 29.411 29.411 29.441 -0.030 RESID 71 (E): H 8.005 8.005 7.801 0.204 RESID 72 (V): N 120.572 120.572 118.940 1.632 RESID 72 (V): HA 3.659 3.659 4.070 -0.411 RESID 72 (V): C 179.869 179.869 178.134 1.735 RESID 72 (V): CA 65.318 65.318 65.388 -0.070 RESID 72 (V): CB 32.241 32.241 31.846 0.395 RESID 72 (V): H 7.844 7.844 7.514 0.330 RESID 73 (D): N 123.749 123.749 118.341 5.408 RESID 73 (D): HA 4.107 4.107 4.826 -0.719 RESID 73 (D): C 178.853 178.853 178.233 0.620 RESID 73 (D): CA 57.833 57.833 55.788 2.045 RESID 73 (D): CB 39.721 39.721 40.039 -0.318 RESID 73 (D): H 8.602 8.602 8.723 -0.121 RESID 74 (S): N 115.484 115.484 115.859 -0.375 RESID 74 (S): HA 4.308 4.308 4.460 -0.152 RESID 74 (S): C 173.357 173.357 174.435 -1.078 RESID 74 (S): CA 61.037 61.037 60.761 0.276 RESID 74 (S): CB 63.406 63.406 63.611 -0.205 RESID 74 (S): H 8.098 8.098 7.524 0.574 RESID 75 (R): N 118.929 118.929 119.359 -0.430 RESID 75 (R): HA 4.698 4.698 4.555 0.143 RESID 75 (R): C 174.593 174.593 174.418 0.175 RESID 75 (R): CA 55.882 55.882 54.665 1.217 RESID 75 (R): CB 30.665 30.665 29.993 0.672 RESID 75 (R): H 7.295 7.295 7.536 -0.241 RESID 76 (S): N 112.430 112.430 114.365 -1.935 RESID 76 (S): HA 6.060 6.060 5.436 0.624 RESID 76 (S): C 172.876 172.876 173.255 -0.379 RESID 76 (S): CA 57.140 57.140 56.562 0.578 RESID 76 (S): CB 66.790 66.790 66.837 -0.047 RESID 76 (S): H 7.480 7.480 7.836 -0.356 RESID 77 (I): N 113.480 113.480 115.349 -1.869 RESID 77 (I): HA 5.040 5.040 5.032 0.008 RESID 77 (I): C 173.901 173.901 173.834 0.067 RESID 77 (I): CA 59.300 59.300 59.762 -0.462 RESID 77 (I): CB 41.100 41.100 41.468 -0.368 RESID 77 (I): H 8.910 8.910 8.913 -0.003 RESID 78 (Y): N 123.410 123.410 126.451 -3.041 RESID 78 (Y): HA 5.288 5.288 4.919 0.369 RESID 78 (Y): C 173.904 173.904 174.163 -0.259 RESID 78 (Y): CA 56.100 56.100 56.745 -0.645 RESID 78 (Y): CB 41.270 41.270 41.160 0.110 RESID 78 (Y): H 9.200 9.200 9.251 -0.051 RESID 79 (V): N 127.570 127.570 128.408 -0.838 RESID 79 (V): HA 4.903 4.903 4.958 -0.055 RESID 79 (V): C 174.037 174.037 175.560 -1.523 RESID 79 (V): CA 60.220 60.220 60.649 -0.429 RESID 79 (V): CB 33.800 33.800 31.251 2.549 RESID 79 (V): H 9.020 9.020 8.669 0.351 RESID 80 (G): N 112.870 112.870 113.821 -0.951 RESID 80 (G): C 173.042 173.042 173.284 -0.242 RESID 80 (G): CA 43.730 43.730 43.374 0.356 RESID 80 (G): H 9.660 9.660 9.157 0.503 RESID 81 (N): N 116.490 116.490 117.443 -0.953 RESID 81 (N): HA 4.187 4.187 4.265 -0.078 RESID 81 (N): C 173.561 173.561 174.302 -0.741 RESID 81 (N): CA 53.290 53.290 54.099 -0.809 RESID 81 (N): CB 37.640 37.640 37.722 -0.082 RESID 81 (N): H 7.910 7.910 9.037 -1.127 RESID 82 (V): N 116.730 116.730 115.660 1.070 RESID 82 (V): HA 3.415 3.415 4.007 -0.592 RESID 82 (V): C 176.957 176.957 175.102 1.855 RESID 82 (V): CA 61.610 61.610 61.254 0.356 RESID 82 (V): CB 31.660 31.660 32.748 -1.088 RESID 82 (V): H 7.340 7.340 7.358 -0.018 RESID 83 (D): N 130.560 130.560 120.572 9.988 RESID 83 (D): HA 5.600 5.600 4.260 1.341 RESID 83 (D): CA 55.780 55.780 53.366 2.414 RESID 83 (D): CB 44.330 44.330 41.999 2.331 RESID 83 (D): H 8.870 8.870 8.340 0.530 RESID 84 (Y): N 125.410 125.410 121.617 3.793 RESID 84 (Y): HA 4.389 4.389 4.475 -0.086 RESID 84 (Y): C 176.793 176.793 175.298 1.495 RESID 84 (Y): CA 58.920 58.920 59.463 -0.543 RESID 84 (Y): CB 37.110 37.110 37.933 -0.823 RESID 84 (Y): H 8.160 8.160 7.529 0.631 RESID 85 (A): N 120.500 120.500 120.444 0.056 RESID 85 (A): HA 4.258 4.258 4.340 -0.082 RESID 85 (A): C 178.380 178.380 177.182 1.198 RESID 85 (A): CA 52.010 52.010 51.102 0.908 RESID 85 (A): CB 19.060 19.060 18.091 0.969 RESID 85 (A): H 8.770 8.770 7.704 1.066 RESID 86 (C): N 117.350 117.350 118.213 -0.863 RESID 86 (C): HA 4.340 4.340 4.768 -0.428 RESID 86 (C): C 174.871 174.871 174.543 0.328 RESID 86 (C): CA 60.640 60.640 58.191 2.449 RESID 86 (C): CB 27.700 27.700 28.508 -0.808 RESID 86 (C): H 7.610 7.610 7.316 0.294 RESID 87 (T): N 114.580 114.580 116.387 -1.807 RESID 87 (T): HA 4.811 4.811 4.744 0.067 RESID 87 (T): C 174.044 174.044 173.545 0.499 RESID 87 (T): CA 58.900 58.900 59.230 -0.330 RESID 87 (T): CB 68.920 68.920 69.212 -0.292 RESID 87 (T): H 8.170 8.170 8.845 -0.675 RESID 88 (P): HA 3.990 3.990 4.117 -0.127 RESID 88 (P): CA 65.876 65.876 65.610 0.266 RESID 88 (P): CB 31.403 31.403 31.899 -0.496 RESID 89 (E): N 116.830 116.830 118.097 -1.267 RESID 89 (E): HA 4.014 4.014 4.023 -0.009 RESID 89 (E): C 178.625 178.625 178.743 -0.118 RESID 89 (E): CA 60.750 60.750 60.492 0.258 RESID 89 (E): CB 28.880 28.880 28.817 0.063 RESID 89 (E): H 8.730 8.730 9.022 -0.292 RESID 90 (E): N 121.420 121.420 119.124 2.296 RESID 90 (E): HA 4.007 4.007 3.988 0.019 RESID 90 (E): C 179.643 179.643 178.487 1.156 RESID 90 (E): CA 59.460 59.460 59.143 0.317 RESID 90 (E): CB 31.050 31.050 29.162 1.888 RESID 90 (E): H 7.910 7.910 7.731 0.179 RESID 91 (V): N 119.490 119.490 120.657 -1.167 RESID 91 (V): HA 3.583 3.583 3.370 0.213 RESID 91 (V): C 177.513 177.513 177.753 -0.240 RESID 91 (V): CA 66.740 66.740 65.811 0.928 RESID 91 (V): CB 31.280 31.280 31.339 -0.059 RESID 91 (V): H 7.580 7.580 7.419 0.161 RESID 92 (Q): N 119.870 119.870 119.167 0.703 RESID 92 (Q): HA 3.696 3.696 3.903 -0.207 RESID 92 (Q): C 177.791 177.791 178.267 -0.476 RESID 92 (Q): CA 60.560 60.560 58.744 1.816 RESID 92 (Q): CB 27.620 27.620 28.012 -0.392 RESID 92 (Q): H 8.750 8.750 8.203 0.547 RESID 93 (Q): N 116.050 116.050 116.919 -0.869 RESID 93 (Q): HA 4.005 4.005 4.074 -0.069 RESID 93 (Q): C 177.995 177.995 177.478 0.517 RESID 93 (Q): CA 58.650 58.650 57.725 0.925 RESID 93 (Q): CB 28.290 28.290 28.169 0.121 RESID 93 (Q): H 8.370 8.370 8.028 0.342 RESID 94 (H): N 119.340 119.340 118.256 1.084 RESID 94 (H): HA 4.046 4.046 4.424 -0.378 RESID 94 (H): C 176.123 176.123 176.984 -0.861 RESID 94 (H): CA 59.600 59.600 59.161 0.439 RESID 94 (H): CB 32.070 32.070 30.382 1.688 RESID 94 (H): H 7.720 7.720 7.232 0.488 RESID 95 (F): HA 4.550 4.550 4.750 -0.200 RESID 95 (F): CA 58.862 58.862 56.906 1.956 RESID 95 (F): CB 40.836 40.836 37.794 3.042 RESID 96 (Q): N 120.730 120.730 120.272 0.458 RESID 96 (Q): HA 4.162 4.162 4.374 -0.212 RESID 96 (Q): C 176.205 176.205 177.235 -1.030 RESID 96 (Q): CA 58.720 58.720 58.400 0.320 RESID 96 (Q): CB 27.910 27.910 28.318 -0.408 RESID 96 (Q): H 7.800 7.800 7.703 0.097 RESID 97 (S): N 113.500 113.500 114.947 -1.447 RESID 97 (S): HA 4.318 4.318 4.270 0.048 RESID 97 (S): C 175.901 175.901 175.439 0.462 RESID 97 (S): CA 59.720 59.720 60.648 -0.928 RESID 97 (S): CB 62.380 62.380 63.274 -0.894 RESID 97 (S): H 8.380 8.380 7.827 0.553 RESID 98 (C): N 119.480 119.480 118.062 1.418 RESID 98 (C): HA 4.076 4.076 4.768 -0.692 RESID 98 (C): C 173.946 173.946 174.650 -0.704 RESID 98 (C): CA 61.130 61.130 60.326 0.804 RESID 98 (C): CB 28.890 28.890 30.358 -1.468 RESID 98 (C): H 8.180 8.180 7.609 0.571 RESID 99 (G): N 104.740 104.740 105.230 -0.490 RESID 99 (G): C 170.284 170.284 172.335 -2.051 RESID 99 (G): CA 44.340 44.340 44.622 -0.282 RESID 99 (G): H 7.370 7.370 8.041 -0.671 RESID 100 (T): N 118.030 118.030 117.356 0.674 RESID 100 (T): HA 4.276 4.276 3.946 0.330 RESID 100 (T): C 175.012 175.012 173.243 1.769 RESID 100 (T): CA 63.640 63.640 62.608 1.032 RESID 100 (T): CB 68.070 68.070 69.121 -1.051 RESID 100 (T): H 10.040 10.040 8.005 2.035 RESID 101 (V): N 130.480 130.480 123.419 7.061 RESID 101 (V): HA 3.740 3.740 3.980 -0.240 RESID 101 (V): C 175.150 175.150 174.326 0.824 RESID 101 (V): CA 63.410 63.410 61.490 1.920 RESID 101 (V): CB 32.480 32.480 34.418 -1.938 RESID 101 (V): H 9.160 9.160 7.761 1.399 RESID 102 (N): N 127.580 127.580 126.285 1.295 RESID 102 (N): HA 4.781 4.781 4.957 -0.176 RESID 102 (N): C 174.958 174.958 175.473 -0.515 RESID 102 (N): CA 53.820 53.820 53.767 0.053 RESID 102 (N): CB 40.800 40.800 40.784 0.016 RESID 102 (N): H 9.510 9.510 8.622 0.888 RESID 103 (R): N 115.420 115.420 119.281 -3.861 RESID 103 (R): HA 4.424 4.424 4.709 -0.285 RESID 103 (R): C 173.481 173.481 174.059 -0.578 RESID 103 (R): CA 56.220 56.220 55.065 1.155 RESID 103 (R): CB 33.790 33.790 33.618 0.172 RESID 103 (R): H 7.460 7.460 7.919 -0.459 RESID 104 (V): N 125.340 125.340 122.733 2.607 RESID 104 (V): HA 4.623 4.623 4.783 -0.160 RESID 104 (V): C 174.574 174.574 174.586 -0.012 RESID 104 (V): CA 61.340 61.340 60.194 1.145 RESID 104 (V): CB 34.240 34.240 34.142 0.098 RESID 104 (V): H 8.680 8.680 8.502 0.178 RESID 105 (T): N 123.560 123.560 124.294 -0.734 RESID 105 (T): HA 4.505 4.505 4.710 -0.205 RESID 105 (T): C 173.548 173.548 172.485 1.063 RESID 105 (T): CA 61.250 61.250 60.980 0.270 RESID 105 (T): CB 70.950 70.950 71.058 -0.108 RESID 105 (T): H 8.950 8.950 8.120 0.830 RESID 106 (I): N 128.490 128.490 125.781 2.709 RESID 106 (I): HA 4.113 4.113 5.193 -1.080 RESID 106 (I): C 175.683 175.683 174.026 1.657 RESID 106 (I): CA 61.250 61.250 58.883 2.367 RESID 106 (I): CB 37.080 37.080 41.163 -4.083 RESID 106 (I): H 9.090 9.090 8.507 0.583 RESID 107 (L): N 129.960 129.960 129.309 0.651 RESID 107 (L): HA 4.371 4.371 4.879 -0.508 RESID 107 (L): C 176.597 176.597 174.959 1.638 RESID 107 (L): CA 54.764 54.764 54.308 0.456 RESID 107 (L): CB 41.380 41.380 45.765 -4.385 RESID 107 (L): H 8.100 8.100 9.226 -1.126 RESID 108 (T): N 120.520 120.520 118.949 1.571 RESID 108 (T): HA 5.052 5.052 4.448 0.604 RESID 108 (T): C 174.742 174.742 174.054 0.688 RESID 108 (T): CA 59.150 59.150 61.414 -2.264 RESID 108 (T): CB 72.610 72.610 69.058 3.552 RESID 108 (T): H 8.770 8.770 8.379 0.391 RESID 109 (D): N 120.490 120.490 125.859 -5.369 RESID 109 (D): HA 4.699 4.699 4.655 0.044 RESID 109 (D): C 178.486 178.486 175.282 3.204 RESID 109 (D): CA 52.180 52.180 54.761 -2.581 RESID 109 (D): CB 41.900 41.900 42.147 -0.247 RESID 109 (D): H 8.780 8.780 8.545 0.235 RESID 110 (K): HA 4.046 4.046 4.570 -0.524 RESID 110 (K): CA 58.126 58.126 56.193 1.933 RESID 110 (K): CB 31.111 31.111 31.957 -0.846 RESID 111 (F): N 119.280 119.280 119.612 -0.332 RESID 111 (F): HA 4.739 4.739 4.801 -0.062 RESID 111 (F): C 176.204 176.204 176.190 0.014 RESID 111 (F): CA 57.000 57.000 58.267 -1.267 RESID 111 (F): CB 38.870 38.870 40.735 -1.865 RESID 111 (F): H 8.140 8.140 9.159 -1.019 RESID 112 (G): N 108.500 108.500 107.569 0.931 RESID 112 (G): C 174.044 174.044 173.810 0.234 RESID 112 (G): CA 45.310 45.310 44.931 0.379 RESID 112 (G): H 8.160 8.160 8.035 0.125 RESID 113 (Q): N 121.800 121.800 120.271 1.529 RESID 113 (Q): HA 4.657 4.657 4.838 -0.181 RESID 113 (Q): C 173.975 173.975 173.914 0.061 RESID 113 (Q): CA 52.860 52.860 52.428 0.432 RESID 113 (Q): CB 28.210 28.210 29.568 -1.358 RESID 113 (Q): H 8.550 8.550 8.854 -0.304 RESID 114 (P): HA 4.375 4.375 4.232 0.143 RESID 114 (P): CA 63.139 63.139 63.150 -0.011 RESID 114 (P): CB 32.503 32.503 31.072 1.431 RESID 115 (K): N 118.340 118.340 123.622 -5.282 RESID 115 (K): HA 4.476 4.476 3.884 0.592 RESID 115 (K): C 176.793 176.793 177.802 -1.009 RESID 115 (K): CA 56.210 56.210 57.446 -1.236 RESID 115 (K): CB 34.450 34.450 32.816 1.634 RESID 115 (K): H 8.230 8.230 7.966 0.264 RESID 116 (G): N 108.590 108.590 108.712 -0.122 RESID 116 (G): C 173.334 173.334 174.508 -1.174 RESID 116 (G): CA 45.450 45.450 44.441 1.009 RESID 116 (G): H 8.970 8.970 8.242 0.728 RESID 117 (F): N 115.720 115.720 121.940 -6.220 RESID 117 (F): HA 5.602 5.602 4.373 1.229 RESID 117 (F): C 173.203 173.203 174.549 -1.346 RESID 117 (F): CA 55.280 55.280 58.648 -3.368 RESID 117 (F): CB 44.290 44.290 37.971 6.319 RESID 117 (F): H 7.390 7.390 7.365 0.025 RESID 118 (A): N 120.800 120.800 126.467 -5.667 RESID 118 (A): HA 5.216 5.216 5.580 -0.364 RESID 118 (A): C 175.150 175.150 174.934 0.216 RESID 118 (A): CA 50.100 50.100 50.599 -0.499 RESID 118 (A): CB 23.490 23.490 23.346 0.144 RESID 118 (A): H 9.290 9.290 8.034 1.256 RESID 119 (Y): N 116.410 116.410 116.239 0.171 RESID 119 (Y): HA 5.929 5.929 5.417 0.512 RESID 119 (Y): C 176.163 176.163 173.103 3.060 RESID 119 (Y): CA 54.730 54.730 56.555 -1.825 RESID 119 (Y): CB 40.530 40.530 41.369 -0.839 RESID 119 (Y): H 8.690 8.690 8.679 0.011 RESID 120 (V): N 122.040 122.040 116.518 5.522 RESID 120 (V): HA 4.313 4.313 5.174 -0.861 RESID 120 (V): C 172.571 172.571 174.597 -2.026 RESID 120 (V): CA 61.570 61.570 59.189 2.381 RESID 120 (V): CB 33.090 33.090 35.455 -2.365 RESID 120 (V): H 8.180 8.180 8.356 -0.176 RESID 121 (E): N 127.660 127.660 121.400 6.260 RESID 121 (E): HA 4.756 4.756 4.983 -0.227 RESID 121 (E): C 175.608 175.608 174.653 0.955 RESID 121 (E): CA 54.320 54.320 54.319 0.001 RESID 121 (E): CB 32.770 32.770 33.361 -0.591 RESID 121 (E): H 8.540 8.540 8.351 0.189 RESID 122 (F): N 127.040 127.040 121.066 5.974 RESID 122 (F): HA 5.243 5.243 4.916 0.327 RESID 122 (F): C 175.428 175.428 174.756 0.672 RESID 122 (F): CA 56.960 56.960 56.053 0.907 RESID 122 (F): CB 41.970 41.970 43.228 -1.258 RESID 122 (F): H 9.140 9.140 8.531 0.609 RESID 123 (V): N 119.520 119.520 119.372 0.148 RESID 123 (V): HA 3.707 3.707 4.031 -0.324 RESID 123 (V): C 176.096 176.096 174.662 1.434 RESID 123 (V): CA 65.913 65.913 62.658 3.255 RESID 123 (V): CB 33.312 33.312 32.040 1.272 RESID 123 (V): H 8.460 8.460 7.275 1.185 RESID 124 (E): N 117.650 117.650 119.342 -1.692 RESID 124 (E): HA 4.547 4.547 4.363 0.184 RESID 124 (E): C 177.173 177.173 176.644 0.529 RESID 124 (E): CA 55.740 55.740 56.021 -0.281 RESID 124 (E): CB 30.290 30.290 29.340 0.950 RESID 124 (E): H 8.820 8.820 7.441 1.379 RESID 125 (I): N 122.410 122.410 126.008 -3.598 RESID 125 (I): HA 3.887 3.887 3.753 0.134 RESID 125 (I): C 178.479 178.479 177.222 1.257 RESID 125 (I): CA 64.710 64.710 65.530 -0.820 RESID 125 (I): CB 38.530 38.530 37.970 0.560 RESID 125 (I): H 8.640 8.640 8.582 0.058 RESID 126 (D): N 119.400 119.400 120.025 -0.625 RESID 126 (D): HA 4.313 4.313 4.356 -0.043 RESID 126 (D): C 176.586 176.586 178.010 -1.424 RESID 126 (D): CA 56.070 56.070 57.523 -1.453 RESID 126 (D): CB 40.120 40.120 40.657 -0.537 RESID 126 (D): H 8.490 8.490 8.464 0.026 RESID 127 (A): N 119.890 119.890 121.932 -2.042 RESID 127 (A): HA 3.807 3.807 4.110 -0.303 RESID 127 (A): C 179.181 179.181 179.720 -0.539 RESID 127 (A): CA 54.610 54.610 54.914 -0.304 RESID 127 (A): CB 20.110 20.110 18.533 1.577 RESID 127 (A): H 7.240 7.240 8.095 -0.855 RESID 128 (V): N 116.730 116.730 118.752 -2.022 RESID 128 (V): HA 3.142 3.142 3.709 -0.567 RESID 128 (V): C 176.945 176.945 177.404 -0.459 RESID 128 (V): CA 66.930 66.930 65.082 1.847 RESID 128 (V): CB 31.670 31.670 31.253 0.417 RESID 128 (V): H 7.340 7.340 7.606 -0.266 RESID 129 (Q): N 115.050 115.050 120.060 -5.010 RESID 129 (Q): HA 3.941 3.941 3.983 -0.042 RESID 129 (Q): C 178.764 178.764 178.229 0.535 RESID 129 (Q): CA 58.560 58.560 59.354 -0.794 RESID 129 (Q): CB 27.920 27.920 28.387 -0.467 RESID 129 (Q): H 7.280 7.280 8.086 -0.806 RESID 130 (N): N 116.050 116.050 118.101 -2.051 RESID 130 (N): HA 4.450 4.450 4.426 0.024 RESID 130 (N): C 177.652 177.652 176.916 0.736 RESID 130 (N): CA 55.400 55.400 55.943 -0.543 RESID 130 (N): CB 37.370 37.370 38.604 -1.234 RESID 130 (N): H 7.000 7.000 7.704 -0.704 RESID 131 (A): N 124.180 124.180 122.256 1.924 RESID 131 (A): HA 4.288 4.288 4.311 -0.023 RESID 131 (A): C 180.149 180.149 178.480 1.669 RESID 131 (A): CA 55.300 55.300 54.099 1.201 RESID 131 (A): CB 19.400 19.400 18.454 0.946 RESID 131 (A): H 8.340 8.340 7.248 1.092 RESID 132 (L): N 117.570 117.570 117.625 -0.055 RESID 132 (L): HA 3.929 3.929 4.188 -0.259 RESID 132 (L): C 180.273 180.273 178.251 2.022 RESID 132 (L): CA 57.940 57.940 56.235 1.705 RESID 132 (L): CB 40.600 40.600 41.327 -0.727 RESID 132 (L): H 8.080 8.080 7.590 0.490 RESID 133 (L): N 117.250 117.250 118.531 -1.281 RESID 133 (L): HA 4.347 4.347 4.331 0.016 RESID 133 (L): C 177.652 177.652 177.183 0.469 RESID 133 (L): CA 56.130 56.130 56.391 -0.261 RESID 133 (L): CB 40.630 40.630 43.304 -2.674 RESID 133 (L): H 7.250 7.250 7.052 0.198 RESID 134 (L): N 117.420 117.420 118.699 -1.279 RESID 134 (L): HA 4.509 4.509 4.472 0.037 RESID 134 (L): C 177.787 177.787 175.275 2.512 RESID 134 (L): CA 54.430 54.430 54.385 0.045 RESID 134 (L): CB 44.540 44.540 43.022 1.518 RESID 134 (L): H 8.000 8.000 7.962 0.038 RESID 135 (N): N 120.280 120.280 120.103 0.177 RESID 135 (N): HA 4.344 4.344 4.644 -0.300 RESID 135 (N): C 174.454 174.454 174.548 -0.094 RESID 135 (N): CA 56.680 56.680 53.797 2.883 RESID 135 (N): CB 39.440 39.440 40.410 -0.970 RESID 135 (N): H 7.520 7.520 8.830 -1.310 RESID 136 (E): N 118.740 118.740 120.516 -1.776 RESID 136 (E): HA 4.015 4.015 4.418 -0.403 RESID 136 (E): C 175.964 175.964 176.798 -0.834 RESID 136 (E): CA 59.150 59.150 56.804 2.346 RESID 136 (E): CB 29.163 29.163 27.601 1.562 RESID 136 (E): H 8.660 8.660 8.562 0.098 RESID 137 (T): N 108.510 108.510 113.655 -5.145 RESID 137 (T): HA 4.508 4.508 4.473 0.035 RESID 137 (T): C 173.064 173.064 174.427 -1.363 RESID 137 (T): CA 61.590 61.590 61.944 -0.354 RESID 137 (T): CB 71.590 71.590 70.478 1.113 RESID 137 (T): H 7.530 7.530 8.145 -0.615 RESID 138 (E): N 119.500 119.500 122.538 -3.038 RESID 138 (E): HA 4.876 4.876 4.873 0.003 RESID 138 (E): C 175.568 175.568 174.327 1.241 RESID 138 (E): CA 55.800 55.800 55.833 -0.033 RESID 138 (E): CB 31.960 31.960 32.406 -0.446 RESID 138 (E): H 8.400 8.400 8.253 0.147 RESID 139 (L): N 124.350 124.350 126.673 -2.323 RESID 139 (L): HA 4.475 4.475 4.657 -0.182 RESID 139 (L): C 176.818 176.818 175.910 0.908 RESID 139 (L): CA 54.020 54.020 54.322 -0.302 RESID 139 (L): CB 44.650 44.650 43.913 0.737 RESID 139 (L): H 8.640 8.640 9.136 -0.496 RESID 140 (H): N 131.790 131.790 124.737 7.053 RESID 140 (H): HA 4.569 4.569 4.156 0.413 RESID 140 (H): C 176.532 176.532 174.658 1.874 RESID 140 (H): CA 56.379 56.379 56.425 -0.046 RESID 140 (H): CB 28.840 28.840 29.084 -0.244 RESID 140 (H): H 9.990 9.990 9.025 0.965 RESID 141 (G): N 102.360 102.360 102.873 -0.513 RESID 141 (G): C 173.520 173.520 174.178 -0.658 RESID 141 (G): CA 45.460 45.460 45.247 0.213 RESID 141 (G): H 8.810 8.810 8.453 0.357 RESID 142 (R): N 118.870 118.870 120.599 -1.729 RESID 142 (R): HA 4.592 4.592 4.633 -0.041 RESID 142 (R): C 174.454 174.454 174.633 -0.179 RESID 142 (R): CA 54.160 54.160 54.952 -0.792 RESID 142 (R): CB 33.620 33.620 33.089 0.531 RESID 142 (R): H 7.450 7.450 7.800 -0.350 RESID 143 (Q): N 119.460 119.460 120.647 -1.187 RESID 143 (Q): HA 4.341 4.341 4.463 -0.122 RESID 143 (Q): C 175.864 175.864 174.643 1.221 RESID 143 (Q): CA 55.288 55.288 55.557 -0.269 RESID 143 (Q): CB 29.500 29.500 30.177 -0.677 RESID 143 (Q): H 8.480 8.480 8.453 0.027 RESID 144 (L): N 126.570 126.570 116.264 10.306 RESID 144 (L): HA 4.499 4.499 5.108 -0.609 RESID 144 (L): C 177.321 177.321 175.714 1.607 RESID 144 (L): CA 54.785 54.785 52.666 2.119 RESID 144 (L): CB 44.220 44.220 44.640 -0.420 RESID 144 (L): H 9.120 9.120 8.109 1.011 RESID 145 (K): N 121.040 121.040 119.236 1.804 RESID 145 (K): HA 5.189 5.189 4.674 0.515 RESID 145 (K): C 177.374 177.374 174.420 2.954 RESID 145 (K): CA 53.810 53.810 55.197 -1.387 RESID 145 (K): CB 33.710 33.710 36.935 -3.225 RESID 145 (K): H 7.770 7.770 8.639 -0.869 RESID 146 (V): N 125.710 125.710 125.205 0.505 RESID 146 (V): HA 4.966 4.966 5.036 -0.070 RESID 146 (V): C 174.315 174.315 175.138 -0.823 RESID 146 (V): CA 61.830 61.830 60.558 1.272 RESID 146 (V): CB 34.760 34.760 32.530 2.230 RESID 146 (V): H 9.150 9.150 9.404 -0.254 RESID 147 (S): N 120.350 120.350 122.247 -1.897 RESID 147 (S): HA 4.785 4.785 4.795 -0.010 RESID 147 (S): C 172.875 172.875 173.708 -0.833 RESID 147 (S): CA 56.820 56.820 56.553 0.267 RESID 147 (S): CB 66.290 66.290 65.841 0.449 RESID 147 (S): H 9.010 9.010 9.095 -0.085 RESID 148 (A): N 124.950 124.950 125.413 -0.463 RESID 148 (A): HA 4.380 4.380 4.325 0.055 RESID 148 (A): C 177.449 177.449 177.815 -0.366 RESID 148 (A): CA 53.030 53.030 51.688 1.342 RESID 148 (A): CB 18.838 18.838 19.172 -0.334 RESID 148 (A): H 9.000 9.000 8.659 0.341 RESID 149 (K): N 123.420 123.420 127.273 -3.853 RESID 149 (K): HA 4.066 4.066 4.229 -0.163 RESID 149 (K): C 175.910 175.910 175.491 0.419 RESID 149 (K): CA 58.420 58.420 55.154 3.266 RESID 149 (K): CB 33.723 33.723 32.337 1.387 RESID 149 (K): H 8.200 8.200 8.279 -0.079 RESID 150 (R): N 120.500 120.500 125.580 -5.080 RESID 150 (R): HA 4.313 4.313 4.311 0.002 RESID 150 (R): C 175.579 175.579 176.277 -0.698 RESID 150 (R): CA 55.640 55.640 55.024 0.616 RESID 150 (R): CB 30.980 30.980 29.236 1.744 RESID 150 (R): H 8.360 8.360 7.890 0.470 RESID 151 (T): N 116.330 116.330 123.783 -7.453 RESID 151 (T): HA 4.239 4.239 4.154 0.085 RESID 151 (T): C 173.848 173.848 174.156 -0.308 RESID 151 (T): CA 61.780 61.780 63.718 -1.938 RESID 151 (T): CB 69.350 69.350 67.990 1.360 RESID 151 (T): H 8.100 8.100 8.133 -0.033 RESID 152 (N): N 121.180 121.180 124.500 -3.320 RESID 152 (N): HA 4.640 4.640 4.881 -0.241 RESID 152 (N): C 174.129 174.129 174.207 -0.078 RESID 152 (N): CA 53.150 53.150 51.950 1.200 RESID 152 (N): CB 38.890 38.890 40.603 -1.713 RESID 152 (N): H 8.360 8.360 8.011 0.349 RESID 153 (I): N 122.730 122.730 118.129 4.601 RESID 153 (I): HA 4.390 4.390 4.486 -0.096 RESID 153 (I): C 174.354 174.354 174.823 -0.469 RESID 153 (I): CA 58.720 58.720 58.665 0.055 RESID 153 (I): CB 38.890 38.890 37.829 1.061 RESID 153 (I): H 8.030 8.030 8.207 -0.177 N HA C CA CB H RESID 42 (L): -1.732 -0.131 1.461 0.652 1.158 -0.089 RESID 43 (R): -3.024 -0.173 1.548 4.268 -0.486 -0.066 RESID 45 (M): 3.927 -0.340 ----- 0.056 -3.522 0.381 RESID 46 (Q): 1.459 0.153 ----- -2.491 1.045 -0.076 RESID 47 (A): 1.581 0.022 -0.681 -0.439 1.124 0.076 RESID 48 (K): 1.275 -0.245 ----- 0.596 -0.357 0.663 RESID 49 (V): 0.707 0.483 ----- -3.425 0.444 0.440 RESID 50 (E): 1.943 0.220 -1.140 -2.388 2.042 0.179 RESID 51 (K): 3.515 -0.116 -1.421 -1.141 -3.392 0.289 RESID 52 (E): 2.213 0.059 -1.990 0.602 2.037 0.306 RESID 53 (M): 1.235 -0.002 -1.311 -3.475 0.618 0.660 RESID 54 (G): 4.842 ----- 0.177 0.491 ----- 0.661 RESID 55 (A): 0.076 -0.389 0.591 1.361 -0.159 0.325 RESID 56 (V): 3.138 0.434 1.493 -2.517 0.879 0.848 RESID 57 (Q): 8.653 -0.003 0.244 -0.315 1.667 0.536 RESID 58 (D): 2.684 -0.507 -0.888 -1.320 -1.207 0.358 RESID 59 (S): 1.730 -0.025 -0.947 -1.881 -0.432 -0.060 RESID 60 (S): 0.492 -0.169 -0.033 1.747 1.105 0.790 RESID 61 (S): 0.678 0.192 -1.475 -1.634 0.704 -0.272 RESID 62 (T): -3.092 -0.042 -0.909 -3.520 1.253 -0.057 RESID 63 (S): 0.380 0.230 -0.626 -2.585 0.895 0.762 RESID 64 (A): 1.759 0.169 -0.107 -1.657 0.613 0.119 RESID 65 (T): 0.600 0.162 0.105 -2.299 1.075 0.380 RESID 66 (Q): 3.188 -0.256 0.391 0.211 -1.230 0.946 RESID 67 (A): -0.462 -0.181 -0.316 -0.327 -0.185 0.671 RESID 68 (E): 0.888 0.091 ----- -1.236 0.532 -0.294 RESID 69 (K): 0.925 0.053 -0.561 -0.806 0.676 0.356 RESID 70 (E): 0.899 -0.074 -0.602 -0.802 0.073 0.447 RESID 71 (E): 2.884 -0.156 -0.402 0.804 -0.030 0.204 RESID 72 (V): 1.632 -0.411 1.735 -0.070 0.395 0.330 RESID 73 (D): 5.408 -0.719 0.620 2.045 -0.318 -0.121 RESID 74 (S): -0.375 -0.152 -1.078 0.276 -0.205 0.574 RESID 75 (R): -0.430 0.143 0.175 1.217 0.672 -0.241 RESID 76 (S): -1.935 0.624 -0.379 0.578 -0.047 -0.356 RESID 77 (I): -1.869 0.008 0.067 -0.462 -0.368 -0.003 RESID 78 (Y): -3.041 0.369 -0.259 -0.645 0.110 -0.051 RESID 79 (V): -0.838 -0.055 -1.523 -0.429 2.549 0.351 RESID 80 (G): -0.951 ----- -0.242 0.356 ----- 0.503 RESID 81 (N): -0.953 -0.078 -0.741 -0.809 -0.082 -1.127 RESID 82 (V): 1.070 -0.592 1.855 0.356 -1.088 -0.018 RESID 83 (D): 9.988 1.341 ----- 2.414 2.331 0.530 RESID 84 (Y): 3.793 -0.086 1.495 -0.543 -0.823 0.631 RESID 85 (A): 0.056 -0.082 1.198 0.908 0.969 1.066 RESID 86 (C): -0.863 -0.428 0.328 2.449 -0.808 0.294 RESID 87 (T): -1.807 0.067 0.499 -0.330 -0.292 -0.675 RESID 88 (P): ----- -0.127 ----- 0.266 -0.496 ----- RESID 89 (E): -1.267 -0.009 -0.118 0.258 0.063 -0.292 RESID 90 (E): 2.296 0.019 1.156 0.317 1.888 0.179 RESID 91 (V): -1.167 0.213 -0.240 0.928 -0.059 0.161 RESID 92 (Q): 0.703 -0.207 -0.476 1.816 -0.392 0.547 RESID 93 (Q): -0.869 -0.069 0.517 0.925 0.121 0.342 RESID 94 (H): 1.084 -0.378 -0.861 0.439 1.688 0.488 RESID 95 (F): ----- -0.200 ----- 1.956 3.042 ----- RESID 96 (Q): 0.458 -0.212 -1.030 0.320 -0.408 0.097 RESID 97 (S): -1.447 0.048 0.462 -0.928 -0.894 0.553 RESID 98 (C): 1.418 -0.692 -0.704 0.804 -1.468 0.571 RESID 99 (G): -0.490 ----- -2.051 -0.282 ----- -0.671 RESID 100 (T): 0.674 0.330 1.769 1.032 -1.051 2.035 RESID 101 (V): 7.061 -0.240 0.824 1.920 -1.938 1.399 RESID 102 (N): 1.295 -0.176 -0.515 0.053 0.016 0.888 RESID 103 (R): -3.861 -0.285 -0.578 1.155 0.172 -0.459 RESID 104 (V): 2.607 -0.160 -0.012 1.145 0.098 0.178 RESID 105 (T): -0.734 -0.205 1.063 0.270 -0.108 0.830 RESID 106 (I): 2.709 -1.080 1.657 2.367 -4.083 0.583 RESID 107 (L): 0.651 -0.508 1.638 0.456 -4.385 -1.126 RESID 108 (T): 1.571 0.604 0.688 -2.264 3.552 0.391 RESID 109 (D): -5.369 0.044 3.204 -2.581 -0.247 0.235 RESID 110 (K): ----- -0.524 ----- 1.933 -0.846 ----- RESID 111 (F): -0.332 -0.062 0.014 -1.267 -1.865 -1.019 RESID 112 (G): 0.931 ----- 0.234 0.379 ----- 0.125 RESID 113 (Q): 1.529 -0.181 0.061 0.432 -1.358 -0.304 RESID 114 (P): ----- 0.143 ----- -0.011 1.431 ----- RESID 115 (K): -5.282 0.592 -1.009 -1.236 1.634 0.264 RESID 116 (G): -0.122 ----- -1.174 1.009 ----- 0.728 RESID 117 (F): -6.220 1.229 -1.346 -3.368 6.319 0.025 RESID 118 (A): -5.667 -0.364 0.216 -0.499 0.144 1.256 RESID 119 (Y): 0.171 0.512 3.060 -1.825 -0.839 0.011 RESID 120 (V): 5.522 -0.861 -2.026 2.381 -2.365 -0.176 RESID 121 (E): 6.260 -0.227 0.955 0.001 -0.591 0.189 RESID 122 (F): 5.974 0.327 0.672 0.907 -1.258 0.609 RESID 123 (V): 0.148 -0.324 1.434 3.255 1.272 1.185 RESID 124 (E): -1.692 0.184 0.529 -0.281 0.950 1.379 RESID 125 (I): -3.598 0.134 1.257 -0.820 0.560 0.058 RESID 126 (D): -0.625 -0.043 -1.424 -1.453 -0.537 0.026 RESID 127 (A): -2.042 -0.303 -0.539 -0.304 1.577 -0.855 RESID 128 (V): -2.022 -0.567 -0.459 1.847 0.417 -0.266 RESID 129 (Q): -5.010 -0.042 0.535 -0.794 -0.467 -0.806 RESID 130 (N): -2.051 0.024 0.736 -0.543 -1.234 -0.704 RESID 131 (A): 1.924 -0.023 1.669 1.201 0.946 1.092 RESID 132 (L): -0.055 -0.259 2.022 1.705 -0.727 0.490 RESID 133 (L): -1.281 0.016 0.469 -0.261 -2.674 0.198 RESID 134 (L): -1.279 0.037 2.512 0.045 1.518 0.038 RESID 135 (N): 0.177 -0.300 -0.094 2.883 -0.970 -1.310 RESID 136 (E): -1.776 -0.403 -0.834 2.346 1.562 0.098 RESID 137 (T): -5.145 0.035 -1.363 -0.354 1.113 -0.615 RESID 138 (E): -3.038 0.003 1.241 -0.033 -0.446 0.147 RESID 139 (L): -2.323 -0.182 0.908 -0.302 0.737 -0.496 RESID 140 (H): 7.053 0.413 1.874 -0.046 -0.244 0.965 RESID 141 (G): -0.513 ----- -0.658 0.213 ----- 0.357 RESID 142 (R): -1.729 -0.041 -0.179 -0.792 0.531 -0.350 RESID 143 (Q): -1.187 -0.122 1.221 -0.269 -0.677 0.027 RESID 144 (L): 10.306 -0.609 1.607 2.119 -0.420 1.011 RESID 145 (K): 1.804 0.515 2.954 -1.387 -3.225 -0.869 RESID 146 (V): 0.505 -0.070 -0.823 1.272 2.230 -0.254 RESID 147 (S): -1.897 -0.010 -0.833 0.267 0.449 -0.085 RESID 148 (A): -0.463 0.055 -0.366 1.342 -0.334 0.341 RESID 149 (K): -3.853 -0.163 0.419 3.266 1.387 -0.079 RESID 150 (R): -5.080 0.002 -0.698 0.616 1.744 0.470 RESID 151 (T): -7.453 0.085 -0.308 -1.938 1.360 -0.033 RESID 152 (N): -3.320 -0.241 -0.078 1.200 -1.713 0.349 RESID 153 (I): 4.601 -0.096 -0.469 0.055 1.061 -0.177 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 108 Average Difference: -0.287 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 117 Average Difference: 0.049 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 102 Average Difference: -0.160 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 112 Average Difference: -0.072 +/- 1.521 ppm DATA CS_STAT_INFO CB RMS: 1.539 ppm Count: 106 Average Difference: -0.093 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 108 Average Difference: -0.194 +/- 0.571 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 122.851 0.574 RESID 41 (A): HA 4.053 4.053 4.535 -0.482 RESID 41 (A): C 177.959 177.959 176.440 1.519 RESID 41 (A): CA 52.695 52.695 51.893 0.802 RESID 41 (A): CB 18.996 18.996 20.571 -1.575 RESID 41 (A): H 7.929 7.929 8.370 -0.441 RESID 42 (L): N 120.311 120.311 122.085 -1.774 RESID 42 (L): HA 4.319 4.319 4.500 -0.181 RESID 42 (L): C 177.579 177.579 175.759 1.820 RESID 42 (L): CA 55.743 55.743 55.203 0.540 RESID 42 (L): CB 41.950 41.950 40.404 1.546 RESID 42 (L): H 8.136 8.136 8.414 -0.278 RESID 43 (R): N 121.516 121.516 123.028 -1.512 RESID 43 (R): HA 4.343 4.343 4.536 -0.193 RESID 43 (R): C 177.096 177.096 175.594 1.502 RESID 43 (R): CA 59.676 59.676 55.061 4.615 RESID 43 (R): CB 32.908 32.908 33.625 -0.717 RESID 43 (R): H 8.050 8.050 7.874 0.176 RESID 45 (M): N 119.460 119.460 117.902 1.558 RESID 45 (M): HA 4.338 4.338 4.720 -0.382 RESID 45 (M): CA 56.060 56.060 55.058 1.002 RESID 45 (M): CB 29.770 29.770 33.258 -3.488 RESID 45 (M): H 8.480 8.480 7.952 0.528 RESID 46 (Q): N 122.270 122.270 122.337 -0.067 RESID 46 (Q): HA 4.330 4.330 4.218 0.113 RESID 46 (Q): CA 55.898 55.898 58.007 -2.109 RESID 46 (Q): CB 28.840 28.840 27.514 1.326 RESID 46 (Q): H 8.430 8.430 8.729 -0.299 RESID 47 (A): N 122.720 122.720 122.532 0.188 RESID 47 (A): HA 4.226 4.226 4.147 0.079 RESID 47 (A): C 177.804 177.804 179.086 -1.282 RESID 47 (A): CA 53.096 53.096 54.283 -1.187 RESID 47 (A): CB 19.380 19.380 18.026 1.354 RESID 47 (A): H 8.280 8.280 8.439 -0.159 RESID 48 (K): N 119.580 119.580 118.259 1.321 RESID 48 (K): HA 4.012 4.012 4.167 -0.155 RESID 48 (K): CA 57.290 57.290 57.604 -0.314 RESID 48 (K): CB 32.085 32.085 32.466 -0.381 RESID 48 (K): H 8.080 8.080 7.440 0.640 RESID 49 (V): N 121.030 121.030 120.441 0.589 RESID 49 (V): HA 4.070 4.070 3.635 0.435 RESID 49 (V): CA 62.291 62.291 65.398 -3.107 RESID 49 (V): CB 32.550 32.550 31.989 0.561 RESID 49 (V): H 8.090 8.090 7.747 0.344 RESID 50 (E): N 118.970 118.970 118.277 0.693 RESID 50 (E): HA 4.305 4.305 4.067 0.238 RESID 50 (E): C 176.820 176.820 177.571 -0.751 RESID 50 (E): CA 56.334 56.334 58.706 -2.372 RESID 50 (E): CB 31.026 31.026 29.490 1.536 RESID 50 (E): H 8.250 8.250 7.657 0.593 RESID 51 (K): N 121.840 121.840 119.471 2.369 RESID 51 (K): HA 4.192 4.192 4.313 -0.121 RESID 51 (K): C 177.652 177.652 178.353 -0.701 RESID 51 (K): CA 57.012 57.012 58.086 -1.074 RESID 51 (K): CB 29.520 29.520 33.517 -3.998 RESID 51 (K): H 8.010 8.010 7.804 0.206 RESID 52 (E): N 121.184 121.184 119.300 1.884 RESID 52 (E): HA 4.296 4.296 4.259 0.037 RESID 52 (E): C 176.384 176.384 178.640 -2.256 RESID 52 (E): CA 57.415 57.415 57.012 0.403 RESID 52 (E): CB 30.386 30.386 28.471 1.915 RESID 52 (E): H 8.285 8.285 8.392 -0.107 RESID 53 (M): N 121.967 121.967 118.185 3.782 RESID 53 (M): HA 4.273 4.273 4.401 -0.128 RESID 53 (M): C 176.401 176.401 177.889 -1.488 RESID 53 (M): CA 55.186 55.186 58.403 -3.217 RESID 53 (M): CB 33.173 33.173 32.031 1.142 RESID 53 (M): H 8.255 8.255 7.708 0.547 RESID 54 (G): N 110.280 110.280 106.478 3.802 RESID 54 (G): C 174.176 174.176 174.351 -0.175 RESID 54 (G): CA 45.520 45.520 44.674 0.846 RESID 54 (G): H 8.500 8.500 7.754 0.746 RESID 55 (A): N 123.420 123.420 123.933 -0.513 RESID 55 (A): HA 4.363 4.363 4.981 -0.618 RESID 55 (A): C 177.558 177.558 177.173 0.385 RESID 55 (A): CA 52.550 52.550 50.816 1.734 RESID 55 (A): CB 19.250 19.250 19.737 -0.487 RESID 55 (A): H 7.940 7.940 7.686 0.254 RESID 56 (V): N 119.580 119.580 115.981 3.599 RESID 56 (V): HA 4.126 4.126 3.707 0.419 RESID 56 (V): C 178.069 178.069 176.453 1.616 RESID 56 (V): CA 62.470 62.470 64.849 -2.379 RESID 56 (V): CB 32.890 32.890 31.948 0.942 RESID 56 (V): H 8.080 8.080 7.323 0.757 RESID 57 (Q): N 124.180 124.180 115.237 8.943 RESID 57 (Q): HA 4.285 4.285 4.213 0.072 RESID 57 (Q): C 175.606 175.606 175.831 -0.225 RESID 57 (Q): CA 56.080 56.080 57.120 -1.040 RESID 57 (Q): CB 29.890 29.890 27.805 2.085 RESID 57 (Q): H 8.450 8.450 8.061 0.389 RESID 58 (D): N 122.320 122.320 116.673 5.647 RESID 58 (D): HA 4.140 4.140 4.827 -0.687 RESID 58 (D): C 176.480 176.480 176.529 -0.049 RESID 58 (D): CA 54.240 54.240 54.800 -0.560 RESID 58 (D): CB 41.380 41.380 42.756 -1.376 RESID 58 (D): H 8.420 8.420 7.871 0.549 RESID 59 (S): N 117.270 117.270 115.157 2.113 RESID 59 (S): HA 4.480 4.480 4.515 -0.035 RESID 59 (S): C 174.918 174.918 175.097 -0.179 RESID 59 (S): CA 58.690 58.690 60.716 -2.026 RESID 59 (S): CB 63.700 63.700 64.115 -0.415 RESID 59 (S): H 8.430 8.430 8.524 -0.094 RESID 60 (S): N 117.890 117.890 115.194 2.696 RESID 60 (S): HA 4.460 4.460 4.681 -0.221 RESID 60 (S): C 174.868 174.868 175.162 -0.294 RESID 60 (S): CA 59.070 59.070 57.004 2.066 RESID 60 (S): CB 63.800 63.800 62.870 0.930 RESID 60 (S): H 8.450 8.450 7.751 0.699 RESID 61 (S): N 117.500 117.500 117.677 -0.177 RESID 61 (S): HA 4.627 4.627 4.383 0.244 RESID 61 (S): C 174.819 174.819 176.336 -1.517 RESID 61 (S): CA 58.760 58.760 60.898 -2.138 RESID 61 (S): CB 63.670 63.670 63.145 0.525 RESID 61 (S): H 8.280 8.280 8.600 -0.320 RESID 62 (T): N 115.660 115.660 117.975 -2.315 RESID 62 (T): HA 4.382 4.382 4.303 0.079 RESID 62 (T): C 174.830 174.830 175.895 -1.065 RESID 62 (T): CA 62.000 62.000 65.530 -3.530 RESID 62 (T): CB 69.680 69.680 68.025 1.655 RESID 62 (T): H 8.160 8.160 8.451 -0.291 RESID 63 (S): N 118.100 118.100 117.100 1.000 RESID 63 (S): HA 4.453 4.453 4.239 0.214 RESID 63 (S): C 174.634 174.634 175.533 -0.899 RESID 63 (S): CA 58.590 58.590 61.263 -2.673 RESID 63 (S): CB 63.580 63.580 62.890 0.690 RESID 63 (S): H 8.290 8.290 7.605 0.685 RESID 64 (A): N 126.120 126.120 124.244 1.876 RESID 64 (A): HA 4.407 4.407 4.233 0.174 RESID 64 (A): C 178.376 178.376 178.498 -0.122 RESID 64 (A): CA 53.110 53.110 54.921 -1.811 RESID 64 (A): CB 19.350 19.350 18.838 0.512 RESID 64 (A): H 8.300 8.300 8.300 -0.000 RESID 65 (T): N 112.880 112.880 112.531 0.349 RESID 65 (T): HA 4.288 4.288 4.083 0.205 RESID 65 (T): C 175.222 175.222 175.187 0.035 RESID 65 (T): CA 62.200 62.200 64.957 -2.757 RESID 65 (T): CB 70.040 70.040 68.776 1.264 RESID 65 (T): H 8.200 8.200 7.831 0.369 RESID 66 (Q): N 122.291 122.291 118.973 3.318 RESID 66 (Q): HA 4.100 4.100 4.382 -0.282 RESID 66 (Q): C 176.660 176.660 176.217 0.443 RESID 66 (Q): CA 57.275 57.275 57.162 0.113 RESID 66 (Q): CB 28.326 28.326 29.711 -1.385 RESID 66 (Q): H 8.418 8.418 7.464 0.954 RESID 67 (A): N 122.730 122.730 122.541 0.189 RESID 67 (A): HA 4.052 4.052 4.237 -0.185 RESID 67 (A): C 179.462 179.462 179.694 -0.232 RESID 67 (A): CA 54.071 54.071 54.431 -0.360 RESID 67 (A): CB 18.405 18.405 18.683 -0.278 RESID 67 (A): H 8.284 8.284 7.806 0.478 RESID 68 (E): N 119.592 119.592 119.802 -0.210 RESID 68 (E): HA 4.079 4.079 4.026 0.053 RESID 68 (E): CA 57.847 57.847 59.105 -1.258 RESID 68 (E): CB 29.997 29.997 29.519 0.478 RESID 68 (E): H 8.078 8.078 8.044 0.034 RESID 69 (K): N 121.015 121.015 119.787 1.228 RESID 69 (K): HA 4.004 4.004 3.977 0.027 RESID 69 (K): C 177.871 177.871 178.699 -0.828 RESID 69 (K): CA 58.544 58.544 58.965 -0.422 RESID 69 (K): CB 32.503 32.503 31.943 0.560 RESID 69 (K): H 8.090 8.090 7.849 0.241 RESID 70 (E): N 118.996 118.996 118.236 0.760 RESID 70 (E): HA 4.029 4.029 3.949 0.080 RESID 70 (E): C 178.364 178.364 178.560 -0.196 RESID 70 (E): CA 58.669 58.669 59.827 -1.158 RESID 70 (E): CB 29.550 29.550 29.560 -0.010 RESID 70 (E): H 8.251 8.251 7.773 0.478 RESID 71 (E): N 121.851 121.851 117.935 3.916 RESID 71 (E): HA 4.020 4.020 4.206 -0.186 RESID 71 (E): C 178.705 178.705 178.744 -0.039 RESID 71 (E): CA 59.365 59.365 58.575 0.790 RESID 71 (E): CB 29.411 29.411 29.471 -0.060 RESID 71 (E): H 8.005 8.005 7.917 0.088 RESID 72 (V): N 120.572 120.572 120.406 0.166 RESID 72 (V): HA 3.659 3.659 3.929 -0.270 RESID 72 (V): C 179.869 179.869 178.010 1.859 RESID 72 (V): CA 65.318 65.318 66.531 -1.213 RESID 72 (V): CB 32.241 32.241 31.880 0.361 RESID 72 (V): H 7.844 7.844 7.737 0.107 RESID 73 (D): N 123.749 123.749 116.941 6.808 RESID 73 (D): HA 4.107 4.107 4.705 -0.598 RESID 73 (D): C 178.853 178.853 178.261 0.592 RESID 73 (D): CA 57.833 57.833 56.115 1.718 RESID 73 (D): CB 39.721 39.721 40.422 -0.701 RESID 73 (D): H 8.602 8.602 8.291 0.311 RESID 74 (S): N 115.484 115.484 115.749 -0.265 RESID 74 (S): HA 4.308 4.308 4.469 -0.161 RESID 74 (S): C 173.357 173.357 175.013 -1.656 RESID 74 (S): CA 61.037 61.037 61.219 -0.182 RESID 74 (S): CB 63.406 63.406 63.702 -0.296 RESID 74 (S): H 8.098 8.098 8.171 -0.073 RESID 75 (R): N 118.929 118.929 120.547 -1.618 RESID 75 (R): HA 4.698 4.698 4.577 0.121 RESID 75 (R): C 174.593 174.593 174.211 0.382 RESID 75 (R): CA 55.882 55.882 54.474 1.408 RESID 75 (R): CB 30.665 30.665 29.190 1.475 RESID 75 (R): H 7.295 7.295 7.954 -0.659 RESID 76 (S): N 112.430 112.430 114.002 -1.572 RESID 76 (S): HA 6.060 6.060 5.319 0.741 RESID 76 (S): C 172.876 172.876 173.076 -0.200 RESID 76 (S): CA 57.140 57.140 56.541 0.599 RESID 76 (S): CB 66.790 66.790 67.011 -0.221 RESID 76 (S): H 7.480 7.480 7.573 -0.093 RESID 77 (I): N 113.480 113.480 115.584 -2.104 RESID 77 (I): HA 5.040 5.040 5.040 -0.000 RESID 77 (I): C 173.901 173.901 173.953 -0.052 RESID 77 (I): CA 59.300 59.300 59.545 -0.245 RESID 77 (I): CB 41.100 41.100 41.048 0.052 RESID 77 (I): H 8.910 8.910 8.379 0.531 RESID 78 (Y): N 123.410 123.410 126.994 -3.584 RESID 78 (Y): HA 5.288 5.288 4.878 0.410 RESID 78 (Y): C 173.904 173.904 174.133 -0.229 RESID 78 (Y): CA 56.100 56.100 56.883 -0.783 RESID 78 (Y): CB 41.270 41.270 40.843 0.427 RESID 78 (Y): H 9.200 9.200 9.176 0.024 RESID 79 (V): N 127.570 127.570 128.251 -0.681 RESID 79 (V): HA 4.903 4.903 5.059 -0.156 RESID 79 (V): C 174.037 174.037 175.271 -1.234 RESID 79 (V): CA 60.220 60.220 60.253 -0.033 RESID 79 (V): CB 33.800 33.800 32.024 1.776 RESID 79 (V): H 9.020 9.020 8.399 0.621 RESID 80 (G): N 112.870 112.870 113.008 -0.138 RESID 80 (G): C 173.042 173.042 173.228 -0.186 RESID 80 (G): CA 43.730 43.730 43.132 0.598 RESID 80 (G): H 9.660 9.660 9.133 0.527 RESID 81 (N): N 116.490 116.490 115.760 0.730 RESID 81 (N): HA 4.187 4.187 4.333 -0.146 RESID 81 (N): C 173.561 173.561 174.383 -0.822 RESID 81 (N): CA 53.290 53.290 54.132 -0.842 RESID 81 (N): CB 37.640 37.640 37.549 0.091 RESID 81 (N): H 7.910 7.910 9.119 -1.209 RESID 82 (V): N 116.730 116.730 116.466 0.264 RESID 82 (V): HA 3.415 3.415 3.972 -0.557 RESID 82 (V): C 176.957 176.957 175.145 1.812 RESID 82 (V): CA 61.610 61.610 62.090 -0.480 RESID 82 (V): CB 31.660 31.660 32.801 -1.141 RESID 82 (V): H 7.340 7.340 7.672 -0.332 RESID 83 (D): N 130.560 130.560 122.646 7.914 RESID 83 (D): HA 5.600 5.600 4.478 1.122 RESID 83 (D): CA 55.780 55.780 53.526 2.254 RESID 83 (D): CB 44.330 44.330 42.196 2.134 RESID 83 (D): H 8.870 8.870 8.468 0.402 RESID 84 (Y): N 125.410 125.410 122.141 3.269 RESID 84 (Y): HA 4.389 4.389 4.462 -0.073 RESID 84 (Y): C 176.793 176.793 174.617 2.176 RESID 84 (Y): CA 58.920 58.920 58.666 0.254 RESID 84 (Y): CB 37.110 37.110 37.894 -0.784 RESID 84 (Y): H 8.160 8.160 8.278 -0.118 RESID 85 (A): N 120.500 120.500 120.833 -0.333 RESID 85 (A): HA 4.258 4.258 4.218 0.040 RESID 85 (A): C 178.380 178.380 176.954 1.426 RESID 85 (A): CA 52.010 52.010 51.259 0.751 RESID 85 (A): CB 19.060 19.060 18.433 0.627 RESID 85 (A): H 8.770 8.770 7.082 1.688 RESID 86 (C): N 117.350 117.350 117.500 -0.150 RESID 86 (C): HA 4.340 4.340 4.353 -0.013 RESID 86 (C): C 174.871 174.871 174.542 0.329 RESID 86 (C): CA 60.640 60.640 58.908 1.732 RESID 86 (C): CB 27.700 27.700 28.321 -0.621 RESID 86 (C): H 7.610 7.610 7.279 0.331 RESID 87 (T): N 114.580 114.580 113.098 1.482 RESID 87 (T): HA 4.811 4.811 4.634 0.177 RESID 87 (T): C 174.044 174.044 173.540 0.504 RESID 87 (T): CA 58.900 58.900 58.818 0.082 RESID 87 (T): CB 68.920 68.920 69.849 -0.929 RESID 87 (T): H 8.170 8.170 7.791 0.379 RESID 88 (P): HA 3.990 3.990 4.111 -0.121 RESID 88 (P): CA 65.876 65.876 65.115 0.761 RESID 88 (P): CB 31.403 31.403 31.884 -0.481 RESID 89 (E): N 116.830 116.830 118.725 -1.895 RESID 89 (E): HA 4.014 4.014 4.021 -0.007 RESID 89 (E): C 178.625 178.625 178.653 -0.028 RESID 89 (E): CA 60.750 60.750 60.092 0.658 RESID 89 (E): CB 28.880 28.880 29.183 -0.303 RESID 89 (E): H 8.730 8.730 8.803 -0.073 RESID 90 (E): N 121.420 121.420 119.458 1.962 RESID 90 (E): HA 4.007 4.007 4.072 -0.065 RESID 90 (E): C 179.643 179.643 179.029 0.614 RESID 90 (E): CA 59.460 59.460 59.043 0.417 RESID 90 (E): CB 31.050 31.050 29.407 1.643 RESID 90 (E): H 7.910 7.910 7.602 0.308 RESID 91 (V): N 119.490 119.490 121.294 -1.804 RESID 91 (V): HA 3.583 3.583 3.378 0.205 RESID 91 (V): C 177.513 177.513 177.358 0.155 RESID 91 (V): CA 66.740 66.740 66.180 0.560 RESID 91 (V): CB 31.280 31.280 31.279 0.001 RESID 91 (V): H 7.580 7.580 7.675 -0.095 RESID 92 (Q): N 119.870 119.870 118.408 1.462 RESID 92 (Q): HA 3.696 3.696 3.715 -0.019 RESID 92 (Q): C 177.791 177.791 178.031 -0.240 RESID 92 (Q): CA 60.560 60.560 58.672 1.888 RESID 92 (Q): CB 27.620 27.620 28.285 -0.665 RESID 92 (Q): H 8.750 8.750 7.828 0.922 RESID 93 (Q): N 116.050 116.050 118.214 -2.164 RESID 93 (Q): HA 4.005 4.005 4.013 -0.008 RESID 93 (Q): C 177.995 177.995 177.971 0.024 RESID 93 (Q): CA 58.650 58.650 58.236 0.414 RESID 93 (Q): CB 28.290 28.290 27.914 0.376 RESID 93 (Q): H 8.370 8.370 7.960 0.409 RESID 94 (H): N 119.340 119.340 120.072 -0.732 RESID 94 (H): HA 4.046 4.046 4.359 -0.313 RESID 94 (H): C 176.123 176.123 177.910 -1.787 RESID 94 (H): CA 59.600 59.600 59.773 -0.173 RESID 94 (H): CB 32.070 32.070 29.945 2.125 RESID 94 (H): H 7.720 7.720 7.414 0.306 RESID 95 (F): HA 4.550 4.550 4.647 -0.097 RESID 95 (F): CA 58.862 58.862 57.145 1.717 RESID 95 (F): CB 40.836 40.836 37.452 3.384 RESID 96 (Q): N 120.730 120.730 118.798 1.932 RESID 96 (Q): HA 4.162 4.162 4.448 -0.286 RESID 96 (Q): C 176.205 176.205 177.326 -1.121 RESID 96 (Q): CA 58.720 58.720 57.996 0.724 RESID 96 (Q): CB 27.910 27.910 28.407 -0.497 RESID 96 (Q): H 7.800 7.800 8.011 -0.211 RESID 97 (S): N 113.500 113.500 114.462 -0.962 RESID 97 (S): HA 4.318 4.318 4.351 -0.033 RESID 97 (S): C 175.901 175.901 174.815 1.086 RESID 97 (S): CA 59.720 59.720 60.622 -0.902 RESID 97 (S): CB 62.380 62.380 63.302 -0.922 RESID 97 (S): H 8.380 8.380 7.789 0.591 RESID 98 (C): N 119.480 119.480 118.577 0.903 RESID 98 (C): HA 4.076 4.076 4.655 -0.579 RESID 98 (C): C 173.946 173.946 175.069 -1.123 RESID 98 (C): CA 61.130 61.130 60.656 0.474 RESID 98 (C): CB 28.890 28.890 30.119 -1.229 RESID 98 (C): H 8.180 8.180 7.842 0.338 RESID 99 (G): N 104.740 104.740 105.974 -1.234 RESID 99 (G): C 170.284 170.284 172.127 -1.843 RESID 99 (G): CA 44.340 44.340 44.636 -0.296 RESID 99 (G): H 7.370 7.370 8.159 -0.789 RESID 100 (T): N 118.030 118.030 115.882 2.148 RESID 100 (T): HA 4.276 4.276 3.921 0.355 RESID 100 (T): C 175.012 175.012 173.268 1.744 RESID 100 (T): CA 63.640 63.640 62.102 1.538 RESID 100 (T): CB 68.070 68.070 69.400 -1.330 RESID 100 (T): H 10.040 10.040 7.980 2.060 RESID 101 (V): N 130.480 130.480 122.539 7.941 RESID 101 (V): HA 3.740 3.740 4.133 -0.393 RESID 101 (V): C 175.150 175.150 174.496 0.654 RESID 101 (V): CA 63.410 63.410 60.206 3.204 RESID 101 (V): CB 32.480 32.480 33.733 -1.253 RESID 101 (V): H 9.160 9.160 7.777 1.383 RESID 102 (N): N 127.580 127.580 126.788 0.792 RESID 102 (N): HA 4.781 4.781 5.055 -0.274 RESID 102 (N): C 174.958 174.958 175.588 -0.630 RESID 102 (N): CA 53.820 53.820 54.741 -0.921 RESID 102 (N): CB 40.800 40.800 40.647 0.153 RESID 102 (N): H 9.510 9.510 9.100 0.410 RESID 103 (R): N 115.420 115.420 118.825 -3.405 RESID 103 (R): HA 4.424 4.424 4.726 -0.302 RESID 103 (R): C 173.481 173.481 173.942 -0.461 RESID 103 (R): CA 56.220 56.220 55.187 1.034 RESID 103 (R): CB 33.790 33.790 33.979 -0.189 RESID 103 (R): H 7.460 7.460 7.930 -0.470 RESID 104 (V): N 125.340 125.340 121.718 3.622 RESID 104 (V): HA 4.623 4.623 4.978 -0.355 RESID 104 (V): C 174.574 174.574 174.715 -0.141 RESID 104 (V): CA 61.340 61.340 59.844 1.496 RESID 104 (V): CB 34.240 34.240 34.497 -0.257 RESID 104 (V): H 8.680 8.680 8.505 0.175 RESID 105 (T): N 123.560 123.560 123.389 0.171 RESID 105 (T): HA 4.505 4.505 4.682 -0.177 RESID 105 (T): C 173.548 173.548 172.289 1.259 RESID 105 (T): CA 61.250 61.250 60.934 0.316 RESID 105 (T): CB 70.950 70.950 71.320 -0.370 RESID 105 (T): H 8.950 8.950 7.881 1.069 RESID 106 (I): N 128.490 128.490 124.785 3.705 RESID 106 (I): HA 4.113 4.113 5.235 -1.122 RESID 106 (I): C 175.683 175.683 173.921 1.762 RESID 106 (I): CA 61.250 61.250 59.174 2.076 RESID 106 (I): CB 37.080 37.080 41.287 -4.207 RESID 106 (I): H 9.090 9.090 8.418 0.672 RESID 107 (L): N 129.960 129.960 129.038 0.922 RESID 107 (L): HA 4.371 4.371 4.947 -0.576 RESID 107 (L): C 176.597 176.597 175.138 1.459 RESID 107 (L): CA 54.764 54.764 53.996 0.768 RESID 107 (L): CB 41.380 41.380 46.254 -4.874 RESID 107 (L): H 8.100 8.100 9.171 -1.071 RESID 108 (T): N 120.520 120.520 119.763 0.757 RESID 108 (T): HA 5.052 5.052 4.532 0.520 RESID 108 (T): C 174.742 174.742 173.388 1.354 RESID 108 (T): CA 59.150 59.150 61.315 -2.165 RESID 108 (T): CB 72.610 72.610 69.376 3.234 RESID 108 (T): H 8.770 8.770 8.505 0.265 RESID 109 (D): N 120.490 120.490 125.170 -4.680 RESID 109 (D): HA 4.699 4.699 4.756 -0.057 RESID 109 (D): C 178.486 178.486 175.389 3.097 RESID 109 (D): CA 52.180 52.180 54.225 -2.045 RESID 109 (D): CB 41.900 41.900 42.376 -0.476 RESID 109 (D): H 8.780 8.780 8.628 0.152 RESID 110 (K): HA 4.046 4.046 4.533 -0.487 RESID 110 (K): CA 58.126 58.126 56.071 2.055 RESID 110 (K): CB 31.111 31.111 32.077 -0.966 RESID 111 (F): N 119.280 119.280 119.559 -0.279 RESID 111 (F): HA 4.739 4.739 4.773 -0.034 RESID 111 (F): C 176.204 176.204 176.310 -0.106 RESID 111 (F): CA 57.000 57.000 58.328 -1.328 RESID 111 (F): CB 38.870 38.870 40.746 -1.876 RESID 111 (F): H 8.140 8.140 9.119 -0.979 RESID 112 (G): N 108.500 108.500 107.747 0.753 RESID 112 (G): C 174.044 174.044 173.959 0.085 RESID 112 (G): CA 45.310 45.310 44.787 0.523 RESID 112 (G): H 8.160 8.160 8.108 0.052 RESID 113 (Q): N 121.800 121.800 121.011 0.789 RESID 113 (Q): HA 4.657 4.657 4.719 -0.062 RESID 113 (Q): C 173.975 173.975 173.979 -0.004 RESID 113 (Q): CA 52.860 52.860 53.782 -0.922 RESID 113 (Q): CB 28.210 28.210 29.101 -0.891 RESID 113 (Q): H 8.550 8.550 8.638 -0.088 RESID 114 (P): HA 4.375 4.375 4.214 0.161 RESID 114 (P): CA 63.139 63.139 63.094 0.045 RESID 114 (P): CB 32.503 32.503 31.039 1.464 RESID 115 (K): N 118.340 118.340 122.836 -4.496 RESID 115 (K): HA 4.476 4.476 3.845 0.631 RESID 115 (K): C 176.793 176.793 177.757 -0.964 RESID 115 (K): CA 56.210 56.210 57.161 -0.952 RESID 115 (K): CB 34.450 34.450 32.759 1.691 RESID 115 (K): H 8.230 8.230 7.909 0.321 RESID 116 (G): N 108.590 108.590 109.275 -0.685 RESID 116 (G): C 173.334 173.334 174.312 -0.978 RESID 116 (G): CA 45.450 45.450 44.592 0.858 RESID 116 (G): H 8.970 8.970 8.197 0.773 RESID 117 (F): N 115.720 115.720 121.532 -5.812 RESID 117 (F): HA 5.602 5.602 4.223 1.379 RESID 117 (F): C 173.203 173.203 174.741 -1.538 RESID 117 (F): CA 55.280 55.280 58.472 -3.192 RESID 117 (F): CB 44.290 44.290 37.944 6.346 RESID 117 (F): H 7.390 7.390 7.247 0.143 RESID 118 (A): N 120.800 120.800 126.771 -5.971 RESID 118 (A): HA 5.216 5.216 5.678 -0.462 RESID 118 (A): C 175.150 175.150 175.116 0.034 RESID 118 (A): CA 50.100 50.100 50.478 -0.378 RESID 118 (A): CB 23.490 23.490 23.424 0.066 RESID 118 (A): H 9.290 9.290 8.032 1.258 RESID 119 (Y): N 116.410 116.410 114.288 2.122 RESID 119 (Y): HA 5.929 5.929 5.501 0.428 RESID 119 (Y): C 176.163 176.163 173.236 2.927 RESID 119 (Y): CA 54.730 54.730 56.682 -1.952 RESID 119 (Y): CB 40.530 40.530 41.096 -0.566 RESID 119 (Y): H 8.690 8.690 8.258 0.432 RESID 120 (V): N 122.040 122.040 116.447 5.593 RESID 120 (V): HA 4.313 4.313 5.236 -0.923 RESID 120 (V): C 172.571 172.571 174.934 -2.363 RESID 120 (V): CA 61.570 61.570 59.492 2.078 RESID 120 (V): CB 33.090 33.090 35.141 -2.051 RESID 120 (V): H 8.180 8.180 8.129 0.051 RESID 121 (E): N 127.660 127.660 122.648 5.012 RESID 121 (E): HA 4.756 4.756 4.991 -0.235 RESID 121 (E): C 175.608 175.608 174.737 0.871 RESID 121 (E): CA 54.320 54.320 54.124 0.195 RESID 121 (E): CB 32.770 32.770 33.273 -0.503 RESID 121 (E): H 8.540 8.540 8.683 -0.143 RESID 122 (F): N 127.040 127.040 119.749 7.291 RESID 122 (F): HA 5.243 5.243 4.817 0.426 RESID 122 (F): C 175.428 175.428 174.777 0.651 RESID 122 (F): CA 56.960 56.960 56.727 0.233 RESID 122 (F): CB 41.970 41.970 42.843 -0.873 RESID 122 (F): H 9.140 9.140 8.211 0.929 RESID 123 (V): N 119.520 119.520 120.579 -1.059 RESID 123 (V): HA 3.707 3.707 3.911 -0.204 RESID 123 (V): C 176.096 176.096 175.383 0.713 RESID 123 (V): CA 65.913 65.913 63.648 2.265 RESID 123 (V): CB 33.312 33.312 31.907 1.405 RESID 123 (V): H 8.460 8.460 7.239 1.222 RESID 124 (E): N 117.650 117.650 119.156 -1.506 RESID 124 (E): HA 4.547 4.547 4.416 0.131 RESID 124 (E): C 177.173 177.173 177.221 -0.048 RESID 124 (E): CA 55.740 55.740 56.275 -0.534 RESID 124 (E): CB 30.290 30.290 29.671 0.619 RESID 124 (E): H 8.820 8.820 7.797 1.023 RESID 125 (I): N 122.410 122.410 126.259 -3.849 RESID 125 (I): HA 3.887 3.887 3.795 0.092 RESID 125 (I): C 178.479 178.479 177.303 1.176 RESID 125 (I): CA 64.710 64.710 65.104 -0.394 RESID 125 (I): CB 38.530 38.530 38.073 0.457 RESID 125 (I): H 8.640 8.640 8.663 -0.023 RESID 126 (D): N 119.400 119.400 120.469 -1.069 RESID 126 (D): HA 4.313 4.313 4.360 -0.047 RESID 126 (D): C 176.586 176.586 177.959 -1.373 RESID 126 (D): CA 56.070 56.070 57.825 -1.754 RESID 126 (D): CB 40.120 40.120 40.940 -0.820 RESID 126 (D): H 8.490 8.490 8.635 -0.145 RESID 127 (A): N 119.890 119.890 122.591 -2.701 RESID 127 (A): HA 3.807 3.807 4.098 -0.291 RESID 127 (A): C 179.181 179.181 180.175 -0.994 RESID 127 (A): CA 54.610 54.610 54.998 -0.388 RESID 127 (A): CB 20.110 20.110 18.412 1.698 RESID 127 (A): H 7.240 7.240 8.210 -0.970 RESID 128 (V): N 116.730 116.730 119.491 -2.761 RESID 128 (V): HA 3.142 3.142 3.719 -0.577 RESID 128 (V): C 176.945 176.945 177.229 -0.284 RESID 128 (V): CA 66.930 66.930 65.093 1.837 RESID 128 (V): CB 31.670 31.670 31.188 0.482 RESID 128 (V): H 7.340 7.340 7.580 -0.240 RESID 129 (Q): N 115.050 115.050 120.287 -5.237 RESID 129 (Q): HA 3.941 3.941 3.941 -0.000 RESID 129 (Q): C 178.764 178.764 178.403 0.361 RESID 129 (Q): CA 58.560 58.560 59.595 -1.035 RESID 129 (Q): CB 27.920 27.920 28.461 -0.541 RESID 129 (Q): H 7.280 7.280 8.297 -1.017 RESID 130 (N): N 116.050 116.050 118.134 -2.084 RESID 130 (N): HA 4.450 4.450 4.453 -0.003 RESID 130 (N): C 177.652 177.652 177.248 0.404 RESID 130 (N): CA 55.400 55.400 56.437 -1.037 RESID 130 (N): CB 37.370 37.370 38.533 -1.163 RESID 130 (N): H 7.000 7.000 7.896 -0.896 RESID 131 (A): N 124.180 124.180 121.701 2.479 RESID 131 (A): HA 4.288 4.288 4.292 -0.004 RESID 131 (A): C 180.149 180.149 177.995 2.154 RESID 131 (A): CA 55.300 55.300 53.851 1.449 RESID 131 (A): CB 19.400 19.400 18.797 0.603 RESID 131 (A): H 8.340 8.340 7.234 1.106 RESID 132 (L): N 117.570 117.570 118.182 -0.612 RESID 132 (L): HA 3.929 3.929 4.198 -0.269 RESID 132 (L): C 180.273 180.273 177.142 3.131 RESID 132 (L): CA 57.940 57.940 56.602 1.338 RESID 132 (L): CB 40.600 40.600 41.944 -1.344 RESID 132 (L): H 8.080 8.080 7.687 0.393 RESID 133 (L): N 117.250 117.250 118.062 -0.812 RESID 133 (L): HA 4.347 4.347 4.367 -0.020 RESID 133 (L): C 177.652 177.652 177.342 0.310 RESID 133 (L): CA 56.130 56.130 56.195 -0.065 RESID 133 (L): CB 40.630 40.630 43.521 -2.891 RESID 133 (L): H 7.250 7.250 7.034 0.216 RESID 134 (L): N 117.420 117.420 118.259 -0.839 RESID 134 (L): HA 4.509 4.509 4.510 -0.001 RESID 134 (L): C 177.787 177.787 175.084 2.703 RESID 134 (L): CA 54.430 54.430 54.592 -0.162 RESID 134 (L): CB 44.540 44.540 42.017 2.523 RESID 134 (L): H 8.000 8.000 8.052 -0.052 RESID 135 (N): N 120.280 120.280 121.809 -1.529 RESID 135 (N): HA 4.344 4.344 4.803 -0.459 RESID 135 (N): C 174.454 174.454 174.310 0.144 RESID 135 (N): CA 56.680 56.680 53.876 2.804 RESID 135 (N): CB 39.440 39.440 40.331 -0.891 RESID 135 (N): H 7.520 7.520 8.829 -1.309 RESID 136 (E): N 118.740 118.740 121.145 -2.405 RESID 136 (E): HA 4.015 4.015 4.327 -0.312 RESID 136 (E): C 175.964 175.964 176.497 -0.533 RESID 136 (E): CA 59.150 59.150 57.154 1.996 RESID 136 (E): CB 29.163 29.163 28.199 0.964 RESID 136 (E): H 8.660 8.660 8.616 0.044 RESID 137 (T): N 108.510 108.510 117.302 -8.792 RESID 137 (T): HA 4.508 4.508 4.543 -0.035 RESID 137 (T): C 173.064 173.064 174.197 -1.133 RESID 137 (T): CA 61.590 61.590 62.308 -0.718 RESID 137 (T): CB 71.590 71.590 70.886 0.704 RESID 137 (T): H 7.530 7.530 8.268 -0.738 RESID 138 (E): N 119.500 119.500 122.412 -2.912 RESID 138 (E): HA 4.876 4.876 4.769 0.107 RESID 138 (E): C 175.568 175.568 174.326 1.242 RESID 138 (E): CA 55.800 55.800 55.385 0.415 RESID 138 (E): CB 31.960 31.960 32.555 -0.595 RESID 138 (E): H 8.400 8.400 8.384 0.016 RESID 139 (L): N 124.350 124.350 125.392 -1.042 RESID 139 (L): HA 4.475 4.475 4.587 -0.112 RESID 139 (L): C 176.818 176.818 175.849 0.969 RESID 139 (L): CA 54.020 54.020 54.413 -0.393 RESID 139 (L): CB 44.650 44.650 44.147 0.504 RESID 139 (L): H 8.640 8.640 9.112 -0.472 RESID 140 (H): N 131.790 131.790 123.582 8.208 RESID 140 (H): HA 4.569 4.569 4.169 0.400 RESID 140 (H): C 176.532 176.532 174.943 1.589 RESID 140 (H): CA 56.379 56.379 57.305 -0.926 RESID 140 (H): CB 28.840 28.840 29.072 -0.232 RESID 140 (H): H 9.990 9.990 9.148 0.842 RESID 141 (G): N 102.360 102.360 104.366 -2.006 RESID 141 (G): C 173.520 173.520 174.300 -0.780 RESID 141 (G): CA 45.460 45.460 45.431 0.029 RESID 141 (G): H 8.810 8.810 9.135 -0.325 RESID 142 (R): N 118.870 118.870 119.866 -0.996 RESID 142 (R): HA 4.592 4.592 4.658 -0.066 RESID 142 (R): C 174.454 174.454 174.726 -0.272 RESID 142 (R): CA 54.160 54.160 54.326 -0.166 RESID 142 (R): CB 33.620 33.620 32.436 1.184 RESID 142 (R): H 7.450 7.450 7.959 -0.509 RESID 143 (Q): N 119.460 119.460 118.531 0.929 RESID 143 (Q): HA 4.341 4.341 4.554 -0.213 RESID 143 (Q): C 175.864 175.864 174.533 1.331 RESID 143 (Q): CA 55.288 55.288 54.913 0.375 RESID 143 (Q): CB 29.500 29.500 30.797 -1.297 RESID 143 (Q): H 8.480 8.480 8.423 0.057 RESID 144 (L): N 126.570 126.570 116.719 9.851 RESID 144 (L): HA 4.499 4.499 4.954 -0.455 RESID 144 (L): C 177.321 177.321 175.995 1.326 RESID 144 (L): CA 54.785 54.785 52.567 2.218 RESID 144 (L): CB 44.220 44.220 44.171 0.049 RESID 144 (L): H 9.120 9.120 8.158 0.962 RESID 145 (K): N 121.040 121.040 120.918 0.122 RESID 145 (K): HA 5.189 5.189 4.838 0.351 RESID 145 (K): C 177.374 177.374 175.130 2.244 RESID 145 (K): CA 53.810 53.810 54.691 -0.881 RESID 145 (K): CB 33.710 33.710 35.480 -1.770 RESID 145 (K): H 7.770 7.770 8.740 -0.970 RESID 146 (V): N 125.710 125.710 128.687 -2.977 RESID 146 (V): HA 4.966 4.966 4.648 0.318 RESID 146 (V): C 174.315 174.315 175.255 -0.940 RESID 146 (V): CA 61.830 61.830 61.563 0.267 RESID 146 (V): CB 34.760 34.760 32.584 2.176 RESID 146 (V): H 9.150 9.150 9.496 -0.346 RESID 147 (S): N 120.350 120.350 123.137 -2.787 RESID 147 (S): HA 4.785 4.785 4.807 -0.022 RESID 147 (S): C 172.875 172.875 173.317 -0.442 RESID 147 (S): CA 56.820 56.820 56.411 0.409 RESID 147 (S): CB 66.290 66.290 65.509 0.781 RESID 147 (S): H 9.010 9.010 9.106 -0.096 RESID 148 (A): N 124.950 124.950 124.769 0.181 RESID 148 (A): HA 4.380 4.380 4.391 -0.011 RESID 148 (A): C 177.449 177.449 178.294 -0.845 RESID 148 (A): CA 53.030 53.030 51.940 1.090 RESID 148 (A): CB 18.838 18.838 19.108 -0.270 RESID 148 (A): H 9.000 9.000 8.748 0.252 RESID 149 (K): N 123.420 123.420 127.283 -3.863 RESID 149 (K): HA 4.066 4.066 4.225 -0.159 RESID 149 (K): C 175.910 175.910 175.505 0.405 RESID 149 (K): CA 58.420 58.420 54.857 3.563 RESID 149 (K): CB 33.723 33.723 32.239 1.484 RESID 149 (K): H 8.200 8.200 8.302 -0.102 RESID 150 (R): N 120.500 120.500 122.760 -2.260 RESID 150 (R): HA 4.313 4.313 4.510 -0.197 RESID 150 (R): C 175.579 175.579 176.564 -0.985 RESID 150 (R): CA 55.640 55.640 55.264 0.376 RESID 150 (R): CB 30.980 30.980 29.340 1.640 RESID 150 (R): H 8.360 8.360 7.656 0.704 RESID 151 (T): N 116.330 116.330 120.564 -4.234 RESID 151 (T): HA 4.239 4.239 4.198 0.041 RESID 151 (T): C 173.848 173.848 173.635 0.213 RESID 151 (T): CA 61.780 61.780 63.149 -1.369 RESID 151 (T): CB 69.350 69.350 69.627 -0.277 RESID 151 (T): H 8.100 8.100 8.422 -0.322 RESID 152 (N): N 121.180 121.180 121.852 -0.672 RESID 152 (N): HA 4.640 4.640 4.785 -0.145 RESID 152 (N): C 174.129 174.129 173.796 0.333 RESID 152 (N): CA 53.150 53.150 52.424 0.726 RESID 152 (N): CB 38.890 38.890 40.182 -1.292 RESID 152 (N): H 8.360 8.360 8.293 0.067 RESID 153 (I): N 122.730 122.730 117.883 4.847 RESID 153 (I): HA 4.390 4.390 4.700 -0.310 RESID 153 (I): C 174.354 174.354 174.871 -0.517 RESID 153 (I): CA 58.720 58.720 58.499 0.221 RESID 153 (I): CB 38.890 38.890 37.504 1.386 RESID 153 (I): H 8.030 8.030 8.154 -0.124 N HA C CA CB H RESID 42 (L): -1.774 -0.181 1.820 0.540 1.546 -0.278 RESID 43 (R): -1.512 -0.193 1.502 4.615 -0.717 0.176 RESID 45 (M): 1.558 -0.382 ----- 1.002 -3.488 0.528 RESID 46 (Q): -0.067 0.113 ----- -2.109 1.326 -0.299 RESID 47 (A): 0.188 0.079 -1.282 -1.187 1.354 -0.159 RESID 48 (K): 1.321 -0.155 ----- -0.314 -0.381 0.640 RESID 49 (V): 0.589 0.435 ----- -3.107 0.561 0.344 RESID 50 (E): 0.693 0.238 -0.751 -2.372 1.536 0.593 RESID 51 (K): 2.369 -0.121 -0.701 -1.074 -3.998 0.206 RESID 52 (E): 1.884 0.037 -2.256 0.403 1.915 -0.107 RESID 53 (M): 3.782 -0.128 -1.488 -3.217 1.142 0.547 RESID 54 (G): 3.802 ----- -0.175 0.846 ----- 0.746 RESID 55 (A): -0.513 -0.618 0.385 1.734 -0.487 0.254 RESID 56 (V): 3.599 0.419 1.616 -2.379 0.942 0.757 RESID 57 (Q): 8.943 0.072 -0.225 -1.040 2.085 0.389 RESID 58 (D): 5.647 -0.687 -0.049 -0.560 -1.376 0.549 RESID 59 (S): 2.113 -0.035 -0.179 -2.026 -0.415 -0.094 RESID 60 (S): 2.696 -0.221 -0.294 2.066 0.930 0.699 RESID 61 (S): -0.177 0.244 -1.517 -2.138 0.525 -0.320 RESID 62 (T): -2.315 0.079 -1.065 -3.530 1.655 -0.291 RESID 63 (S): 1.000 0.214 -0.899 -2.673 0.690 0.685 RESID 64 (A): 1.876 0.174 -0.122 -1.811 0.512 -0.000 RESID 65 (T): 0.349 0.205 0.035 -2.757 1.264 0.369 RESID 66 (Q): 3.318 -0.282 0.443 0.113 -1.385 0.954 RESID 67 (A): 0.189 -0.185 -0.232 -0.360 -0.278 0.478 RESID 68 (E): -0.210 0.053 ----- -1.258 0.478 0.034 RESID 69 (K): 1.228 0.027 -0.828 -0.422 0.560 0.241 RESID 70 (E): 0.760 0.080 -0.196 -1.158 -0.010 0.478 RESID 71 (E): 3.916 -0.186 -0.039 0.790 -0.060 0.088 RESID 72 (V): 0.166 -0.270 1.859 -1.213 0.361 0.107 RESID 73 (D): 6.808 -0.598 0.592 1.718 -0.701 0.311 RESID 74 (S): -0.265 -0.161 -1.656 -0.182 -0.296 -0.073 RESID 75 (R): -1.618 0.121 0.382 1.408 1.475 -0.659 RESID 76 (S): -1.572 0.741 -0.200 0.599 -0.221 -0.093 RESID 77 (I): -2.104 -0.000 -0.052 -0.245 0.052 0.531 RESID 78 (Y): -3.584 0.410 -0.229 -0.783 0.427 0.024 RESID 79 (V): -0.681 -0.156 -1.234 -0.033 1.776 0.621 RESID 80 (G): -0.138 ----- -0.186 0.598 ----- 0.527 RESID 81 (N): 0.730 -0.146 -0.822 -0.842 0.091 -1.209 RESID 82 (V): 0.264 -0.557 1.812 -0.480 -1.141 -0.332 RESID 83 (D): 7.914 1.122 ----- 2.254 2.134 0.402 RESID 84 (Y): 3.269 -0.073 2.176 0.254 -0.784 -0.118 RESID 85 (A): -0.333 0.040 1.426 0.751 0.627 1.688 RESID 86 (C): -0.150 -0.013 0.329 1.732 -0.621 0.331 RESID 87 (T): 1.482 0.177 0.504 0.082 -0.929 0.379 RESID 88 (P): ----- -0.121 ----- 0.761 -0.481 ----- RESID 89 (E): -1.895 -0.007 -0.028 0.658 -0.303 -0.073 RESID 90 (E): 1.962 -0.065 0.614 0.417 1.643 0.308 RESID 91 (V): -1.804 0.205 0.155 0.560 0.001 -0.095 RESID 92 (Q): 1.462 -0.019 -0.240 1.888 -0.665 0.922 RESID 93 (Q): -2.164 -0.008 0.024 0.414 0.376 0.409 RESID 94 (H): -0.732 -0.313 -1.787 -0.173 2.125 0.306 RESID 95 (F): ----- -0.097 ----- 1.717 3.384 ----- RESID 96 (Q): 1.932 -0.286 -1.121 0.724 -0.497 -0.211 RESID 97 (S): -0.962 -0.033 1.086 -0.902 -0.922 0.591 RESID 98 (C): 0.903 -0.579 -1.123 0.474 -1.229 0.338 RESID 99 (G): -1.234 ----- -1.843 -0.296 ----- -0.789 RESID 100 (T): 2.148 0.355 1.744 1.538 -1.330 2.060 RESID 101 (V): 7.941 -0.393 0.654 3.204 -1.253 1.383 RESID 102 (N): 0.792 -0.274 -0.630 -0.921 0.153 0.410 RESID 103 (R): -3.405 -0.302 -0.461 1.034 -0.189 -0.470 RESID 104 (V): 3.622 -0.355 -0.141 1.496 -0.257 0.175 RESID 105 (T): 0.171 -0.177 1.259 0.316 -0.370 1.069 RESID 106 (I): 3.705 -1.122 1.762 2.076 -4.207 0.672 RESID 107 (L): 0.922 -0.576 1.459 0.768 -4.874 -1.071 RESID 108 (T): 0.757 0.520 1.354 -2.165 3.234 0.265 RESID 109 (D): -4.680 -0.057 3.097 -2.045 -0.476 0.152 RESID 110 (K): ----- -0.487 ----- 2.055 -0.966 ----- RESID 111 (F): -0.279 -0.034 -0.106 -1.328 -1.876 -0.979 RESID 112 (G): 0.753 ----- 0.085 0.523 ----- 0.052 RESID 113 (Q): 0.789 -0.062 -0.004 -0.922 -0.891 -0.088 RESID 114 (P): ----- 0.161 ----- 0.045 1.464 ----- RESID 115 (K): -4.496 0.631 -0.964 -0.952 1.691 0.321 RESID 116 (G): -0.685 ----- -0.978 0.858 ----- 0.773 RESID 117 (F): -5.812 1.379 -1.538 -3.192 6.346 0.143 RESID 118 (A): -5.971 -0.462 0.034 -0.378 0.066 1.258 RESID 119 (Y): 2.122 0.428 2.927 -1.952 -0.566 0.432 RESID 120 (V): 5.593 -0.923 -2.363 2.078 -2.051 0.051 RESID 121 (E): 5.012 -0.235 0.871 0.195 -0.503 -0.143 RESID 122 (F): 7.291 0.426 0.651 0.233 -0.873 0.929 RESID 123 (V): -1.059 -0.204 0.713 2.265 1.405 1.222 RESID 124 (E): -1.506 0.131 -0.048 -0.534 0.619 1.023 RESID 125 (I): -3.849 0.092 1.176 -0.394 0.457 -0.023 RESID 126 (D): -1.069 -0.047 -1.373 -1.754 -0.820 -0.145 RESID 127 (A): -2.701 -0.291 -0.994 -0.388 1.698 -0.970 RESID 128 (V): -2.761 -0.577 -0.284 1.837 0.482 -0.240 RESID 129 (Q): -5.237 -0.000 0.361 -1.035 -0.541 -1.017 RESID 130 (N): -2.084 -0.003 0.404 -1.037 -1.163 -0.896 RESID 131 (A): 2.479 -0.004 2.154 1.449 0.603 1.106 RESID 132 (L): -0.612 -0.269 3.131 1.338 -1.344 0.393 RESID 133 (L): -0.812 -0.020 0.310 -0.065 -2.891 0.216 RESID 134 (L): -0.839 -0.001 2.703 -0.162 2.523 -0.052 RESID 135 (N): -1.529 -0.459 0.144 2.804 -0.891 -1.309 RESID 136 (E): -2.405 -0.312 -0.533 1.996 0.964 0.044 RESID 137 (T): -8.792 -0.035 -1.133 -0.718 0.704 -0.738 RESID 138 (E): -2.912 0.107 1.242 0.415 -0.595 0.016 RESID 139 (L): -1.042 -0.112 0.969 -0.393 0.504 -0.472 RESID 140 (H): 8.208 0.400 1.589 -0.926 -0.232 0.842 RESID 141 (G): -2.006 ----- -0.780 0.029 ----- -0.325 RESID 142 (R): -0.996 -0.066 -0.272 -0.166 1.184 -0.509 RESID 143 (Q): 0.929 -0.213 1.331 0.375 -1.297 0.057 RESID 144 (L): 9.851 -0.455 1.326 2.218 0.049 0.962 RESID 145 (K): 0.122 0.351 2.244 -0.881 -1.770 -0.970 RESID 146 (V): -2.977 0.318 -0.940 0.267 2.176 -0.346 RESID 147 (S): -2.787 -0.022 -0.442 0.409 0.781 -0.096 RESID 148 (A): 0.181 -0.011 -0.845 1.090 -0.270 0.252 RESID 149 (K): -3.863 -0.159 0.405 3.563 1.484 -0.102 RESID 150 (R): -2.260 -0.197 -0.985 0.376 1.640 0.704 RESID 151 (T): -4.234 0.041 0.213 -1.369 -0.277 -0.322 RESID 152 (N): -0.672 -0.145 0.333 0.726 -1.292 0.067 RESID 153 (I): 4.847 -0.310 -0.517 0.221 1.386 -0.124 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 108 Average Difference: -0.346 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 117 Average Difference: 0.049 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 102 Average Difference: -0.155 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 112 Average Difference: -0.030 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 106 Average Difference: -0.076 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 108 Average Difference: -0.162 +/- 0.603 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 124.432 -1.007 RESID 41 (A): HA 4.053 4.053 4.404 -0.350 RESID 41 (A): C 177.959 177.959 175.960 1.999 RESID 41 (A): CA 52.695 52.695 52.013 0.682 RESID 41 (A): CB 18.996 18.996 20.109 -1.113 RESID 41 (A): H 7.929 7.929 8.125 -0.196 RESID 42 (L): N 120.311 120.311 122.093 -1.782 RESID 42 (L): HA 4.319 4.319 4.372 -0.053 RESID 42 (L): C 177.579 177.579 175.994 1.585 RESID 42 (L): CA 55.743 55.743 55.181 0.562 RESID 42 (L): CB 41.950 41.950 40.947 1.003 RESID 42 (L): H 8.136 8.136 8.294 -0.158 RESID 43 (R): N 121.516 121.516 124.178 -2.662 RESID 43 (R): HA 4.343 4.343 4.605 -0.262 RESID 43 (R): C 177.096 177.096 176.284 0.812 RESID 43 (R): CA 59.676 59.676 56.032 3.644 RESID 43 (R): CB 32.908 32.908 33.279 -0.371 RESID 43 (R): H 8.050 8.050 7.945 0.105 RESID 45 (M): N 119.460 119.460 114.973 4.487 RESID 45 (M): HA 4.338 4.338 4.663 -0.325 RESID 45 (M): CA 56.060 56.060 56.404 -0.344 RESID 45 (M): CB 29.770 29.770 32.986 -3.216 RESID 45 (M): H 8.480 8.480 8.075 0.405 RESID 46 (Q): N 122.270 122.270 120.694 1.576 RESID 46 (Q): HA 4.330 4.330 4.153 0.177 RESID 46 (Q): CA 55.898 55.898 58.153 -2.255 RESID 46 (Q): CB 28.840 28.840 28.143 0.697 RESID 46 (Q): H 8.430 8.430 8.376 0.054 RESID 47 (A): N 122.720 122.720 122.044 0.676 RESID 47 (A): HA 4.226 4.226 4.179 0.047 RESID 47 (A): C 177.804 177.804 178.513 -0.709 RESID 47 (A): CA 53.096 53.096 53.840 -0.744 RESID 47 (A): CB 19.380 19.380 18.357 1.024 RESID 47 (A): H 8.280 8.280 8.113 0.167 RESID 48 (K): N 119.580 119.580 118.474 1.106 RESID 48 (K): HA 4.012 4.012 4.150 -0.138 RESID 48 (K): CA 57.290 57.290 57.435 -0.145 RESID 48 (K): CB 32.085 32.085 32.186 -0.101 RESID 48 (K): H 8.080 8.080 7.457 0.623 RESID 49 (V): N 121.030 121.030 120.920 0.110 RESID 49 (V): HA 4.070 4.070 3.616 0.454 RESID 49 (V): CA 62.291 62.291 65.291 -3.000 RESID 49 (V): CB 32.550 32.550 31.924 0.626 RESID 49 (V): H 8.090 8.090 7.559 0.531 RESID 50 (E): N 118.970 118.970 117.350 1.620 RESID 50 (E): HA 4.305 4.305 4.029 0.276 RESID 50 (E): C 176.820 176.820 177.574 -0.754 RESID 50 (E): CA 56.334 56.334 58.585 -2.251 RESID 50 (E): CB 31.026 31.026 29.413 1.613 RESID 50 (E): H 8.250 8.250 7.765 0.485 RESID 51 (K): N 121.840 121.840 117.399 4.441 RESID 51 (K): HA 4.192 4.192 4.451 -0.259 RESID 51 (K): C 177.652 177.652 178.879 -1.227 RESID 51 (K): CA 57.012 57.012 57.702 -0.690 RESID 51 (K): CB 29.520 29.520 33.713 -4.193 RESID 51 (K): H 8.010 8.010 7.934 0.076 RESID 52 (E): N 121.184 121.184 120.104 1.080 RESID 52 (E): HA 4.296 4.296 4.139 0.157 RESID 52 (E): C 176.384 176.384 179.014 -2.630 RESID 52 (E): CA 57.415 57.415 58.484 -1.069 RESID 52 (E): CB 30.386 30.386 28.945 1.441 RESID 52 (E): H 8.285 8.285 8.438 -0.153 RESID 53 (M): N 121.967 121.967 117.602 4.365 RESID 53 (M): HA 4.273 4.273 4.359 -0.086 RESID 53 (M): C 176.401 176.401 178.101 -1.700 RESID 53 (M): CA 55.186 55.186 57.720 -2.534 RESID 53 (M): CB 33.173 33.173 31.559 1.613 RESID 53 (M): H 8.255 8.255 7.957 0.298 RESID 54 (G): N 110.280 110.280 105.889 4.391 RESID 54 (G): C 174.176 174.176 174.494 -0.318 RESID 54 (G): CA 45.520 45.520 44.837 0.683 RESID 54 (G): H 8.500 8.500 7.830 0.669 RESID 55 (A): N 123.420 123.420 123.707 -0.287 RESID 55 (A): HA 4.363 4.363 4.829 -0.466 RESID 55 (A): C 177.558 177.558 177.681 -0.123 RESID 55 (A): CA 52.550 52.550 51.368 1.182 RESID 55 (A): CB 19.250 19.250 19.452 -0.202 RESID 55 (A): H 7.940 7.940 7.852 0.088 RESID 56 (V): N 119.580 119.580 114.527 5.053 RESID 56 (V): HA 4.126 4.126 3.700 0.426 RESID 56 (V): C 178.069 178.069 176.372 1.697 RESID 56 (V): CA 62.470 62.470 64.464 -1.994 RESID 56 (V): CB 32.890 32.890 31.886 1.004 RESID 56 (V): H 8.080 8.080 7.550 0.530 RESID 57 (Q): N 124.180 124.180 115.840 8.340 RESID 57 (Q): HA 4.285 4.285 4.153 0.132 RESID 57 (Q): C 175.606 175.606 177.033 -1.427 RESID 57 (Q): CA 56.080 56.080 57.632 -1.552 RESID 57 (Q): CB 29.890 29.890 28.690 1.200 RESID 57 (Q): H 8.450 8.450 7.986 0.464 RESID 58 (D): N 122.320 122.320 120.052 2.268 RESID 58 (D): HA 4.140 4.140 4.737 -0.597 RESID 58 (D): C 176.480 176.480 177.277 -0.797 RESID 58 (D): CA 54.240 54.240 55.701 -1.461 RESID 58 (D): CB 41.380 41.380 42.179 -0.799 RESID 58 (D): H 8.420 8.420 8.056 0.364 RESID 59 (S): N 117.270 117.270 116.502 0.768 RESID 59 (S): HA 4.480 4.480 4.432 0.048 RESID 59 (S): C 174.918 174.918 175.843 -0.925 RESID 59 (S): CA 58.690 58.690 60.803 -2.113 RESID 59 (S): CB 63.700 63.700 63.434 0.266 RESID 59 (S): H 8.430 8.430 8.667 -0.237 RESID 60 (S): N 117.890 117.890 116.748 1.142 RESID 60 (S): HA 4.460 4.460 4.521 -0.061 RESID 60 (S): C 174.868 174.868 175.400 -0.532 RESID 60 (S): CA 59.070 59.070 58.643 0.427 RESID 60 (S): CB 63.800 63.800 61.930 1.870 RESID 60 (S): H 8.450 8.450 8.387 0.063 RESID 61 (S): N 117.500 117.500 117.577 -0.077 RESID 61 (S): HA 4.627 4.627 4.523 0.104 RESID 61 (S): C 174.819 174.819 176.246 -1.427 RESID 61 (S): CA 58.760 58.760 61.013 -2.253 RESID 61 (S): CB 63.670 63.670 63.432 0.238 RESID 61 (S): H 8.280 8.280 7.462 0.818 RESID 62 (T): N 115.660 115.660 117.456 -1.796 RESID 62 (T): HA 4.382 4.382 4.105 0.277 RESID 62 (T): C 174.830 174.830 176.297 -1.467 RESID 62 (T): CA 62.000 62.000 65.798 -3.798 RESID 62 (T): CB 69.680 69.680 68.664 1.016 RESID 62 (T): H 8.160 8.160 7.682 0.478 RESID 63 (S): N 118.100 118.100 118.133 -0.033 RESID 63 (S): HA 4.453 4.453 4.123 0.330 RESID 63 (S): C 174.634 174.634 175.428 -0.794 RESID 63 (S): CA 58.590 58.590 61.734 -3.144 RESID 63 (S): CB 63.580 63.580 62.406 1.174 RESID 63 (S): H 8.290 8.290 8.219 0.071 RESID 64 (A): N 126.120 126.120 123.773 2.347 RESID 64 (A): HA 4.407 4.407 4.177 0.230 RESID 64 (A): C 178.376 178.376 178.521 -0.145 RESID 64 (A): CA 53.110 53.110 54.732 -1.622 RESID 64 (A): CB 19.350 19.350 18.488 0.862 RESID 64 (A): H 8.300 8.300 8.024 0.276 RESID 65 (T): N 112.880 112.880 111.933 0.947 RESID 65 (T): HA 4.288 4.288 4.182 0.106 RESID 65 (T): C 175.222 175.222 175.135 0.087 RESID 65 (T): CA 62.200 62.200 64.145 -1.945 RESID 65 (T): CB 70.040 70.040 68.720 1.320 RESID 65 (T): H 8.200 8.200 7.643 0.557 RESID 66 (Q): N 122.291 122.291 120.819 1.472 RESID 66 (Q): HA 4.100 4.100 4.367 -0.267 RESID 66 (Q): C 176.660 176.660 176.273 0.387 RESID 66 (Q): CA 57.275 57.275 57.547 -0.272 RESID 66 (Q): CB 28.326 28.326 29.900 -1.574 RESID 66 (Q): H 8.418 8.418 7.689 0.729 RESID 67 (A): N 122.730 122.730 122.443 0.287 RESID 67 (A): HA 4.052 4.052 4.299 -0.247 RESID 67 (A): C 179.462 179.462 179.647 -0.185 RESID 67 (A): CA 54.071 54.071 54.749 -0.678 RESID 67 (A): CB 18.405 18.405 18.754 -0.349 RESID 67 (A): H 8.284 8.284 8.393 -0.109 RESID 68 (E): N 119.592 119.592 119.054 0.538 RESID 68 (E): HA 4.079 4.079 4.042 0.037 RESID 68 (E): CA 57.847 57.847 58.472 -0.625 RESID 68 (E): CB 29.997 29.997 28.860 1.137 RESID 68 (E): H 8.078 8.078 8.596 -0.518 RESID 69 (K): N 121.015 121.015 120.304 0.711 RESID 69 (K): HA 4.004 4.004 4.006 -0.002 RESID 69 (K): C 177.871 177.871 178.465 -0.594 RESID 69 (K): CA 58.544 58.544 58.902 -0.358 RESID 69 (K): CB 32.503 32.503 31.936 0.567 RESID 69 (K): H 8.090 8.090 8.073 0.017 RESID 70 (E): N 118.996 118.996 116.387 2.609 RESID 70 (E): HA 4.029 4.029 4.125 -0.096 RESID 70 (E): C 178.364 178.364 177.389 0.975 RESID 70 (E): CA 58.669 58.669 58.847 -0.178 RESID 70 (E): CB 29.550 29.550 29.677 -0.127 RESID 70 (E): H 8.251 8.251 7.700 0.551 RESID 71 (E): N 121.851 121.851 117.540 4.311 RESID 71 (E): HA 4.020 4.020 4.224 -0.204 RESID 71 (E): C 178.705 178.705 178.496 0.209 RESID 71 (E): CA 59.365 59.365 58.244 1.121 RESID 71 (E): CB 29.411 29.411 30.065 -0.654 RESID 71 (E): H 8.005 8.005 7.818 0.187 RESID 72 (V): N 120.572 120.572 120.322 0.250 RESID 72 (V): HA 3.659 3.659 4.052 -0.393 RESID 72 (V): C 179.869 179.869 178.021 1.848 RESID 72 (V): CA 65.318 65.318 66.460 -1.142 RESID 72 (V): CB 32.241 32.241 31.607 0.634 RESID 72 (V): H 7.844 7.844 8.077 -0.233 RESID 73 (D): N 123.749 123.749 117.563 6.186 RESID 73 (D): HA 4.107 4.107 4.549 -0.442 RESID 73 (D): C 178.853 178.853 177.940 0.913 RESID 73 (D): CA 57.833 57.833 56.518 1.315 RESID 73 (D): CB 39.721 39.721 40.157 -0.436 RESID 73 (D): H 8.602 8.602 8.629 -0.027 RESID 74 (S): N 115.484 115.484 114.580 0.904 RESID 74 (S): HA 4.308 4.308 4.628 -0.320 RESID 74 (S): C 173.357 173.357 175.303 -1.946 RESID 74 (S): CA 61.037 61.037 59.053 1.984 RESID 74 (S): CB 63.406 63.406 63.236 0.170 RESID 74 (S): H 8.098 8.098 7.437 0.661 RESID 75 (R): N 118.929 118.929 121.477 -2.548 RESID 75 (R): HA 4.698 4.698 4.541 0.157 RESID 75 (R): C 174.593 174.593 174.889 -0.296 RESID 75 (R): CA 55.882 55.882 54.529 1.353 RESID 75 (R): CB 30.665 30.665 29.877 0.788 RESID 75 (R): H 7.295 7.295 7.637 -0.342 RESID 76 (S): N 112.430 112.430 114.058 -1.628 RESID 76 (S): HA 6.060 6.060 5.511 0.549 RESID 76 (S): C 172.876 172.876 173.293 -0.417 RESID 76 (S): CA 57.140 57.140 56.160 0.980 RESID 76 (S): CB 66.790 66.790 66.965 -0.175 RESID 76 (S): H 7.480 7.480 7.565 -0.085 RESID 77 (I): N 113.480 113.480 114.997 -1.517 RESID 77 (I): HA 5.040 5.040 4.947 0.093 RESID 77 (I): C 173.901 173.901 173.771 0.130 RESID 77 (I): CA 59.300 59.300 60.258 -0.958 RESID 77 (I): CB 41.100 41.100 41.420 -0.321 RESID 77 (I): H 8.910 8.910 8.535 0.375 RESID 78 (Y): N 123.410 123.410 126.867 -3.457 RESID 78 (Y): HA 5.288 5.288 4.849 0.439 RESID 78 (Y): C 173.904 173.904 174.118 -0.214 RESID 78 (Y): CA 56.100 56.100 56.824 -0.724 RESID 78 (Y): CB 41.270 41.270 39.999 1.271 RESID 78 (Y): H 9.200 9.200 9.230 -0.030 RESID 79 (V): N 127.570 127.570 129.574 -2.004 RESID 79 (V): HA 4.903 4.903 4.478 0.425 RESID 79 (V): C 174.037 174.037 174.982 -0.945 RESID 79 (V): CA 60.220 60.220 61.569 -1.349 RESID 79 (V): CB 33.800 33.800 31.752 2.048 RESID 79 (V): H 9.020 9.020 8.761 0.259 RESID 80 (G): N 112.870 112.870 112.951 -0.081 RESID 80 (G): C 173.042 173.042 172.957 0.085 RESID 80 (G): CA 43.730 43.730 42.753 0.977 RESID 80 (G): H 9.660 9.660 8.969 0.691 RESID 81 (N): N 116.490 116.490 115.114 1.376 RESID 81 (N): HA 4.187 4.187 4.274 -0.087 RESID 81 (N): C 173.561 173.561 174.695 -1.134 RESID 81 (N): CA 53.290 53.290 54.193 -0.903 RESID 81 (N): CB 37.640 37.640 37.575 0.065 RESID 81 (N): H 7.910 7.910 9.079 -1.169 RESID 82 (V): N 116.730 116.730 115.592 1.138 RESID 82 (V): HA 3.415 3.415 3.881 -0.466 RESID 82 (V): C 176.957 176.957 175.469 1.488 RESID 82 (V): CA 61.610 61.610 62.230 -0.620 RESID 82 (V): CB 31.660 31.660 32.446 -0.786 RESID 82 (V): H 7.340 7.340 7.552 -0.212 RESID 83 (D): N 130.560 130.560 121.421 9.139 RESID 83 (D): HA 5.600 5.600 4.441 1.159 RESID 83 (D): CA 55.780 55.780 53.688 2.092 RESID 83 (D): CB 44.330 44.330 42.196 2.134 RESID 83 (D): H 8.870 8.870 8.489 0.381 RESID 84 (Y): N 125.410 125.410 120.521 4.889 RESID 84 (Y): HA 4.389 4.389 4.169 0.220 RESID 84 (Y): C 176.793 176.793 174.588 2.205 RESID 84 (Y): CA 58.920 58.920 59.105 -0.185 RESID 84 (Y): CB 37.110 37.110 38.086 -0.976 RESID 84 (Y): H 8.160 8.160 8.026 0.134 RESID 85 (A): N 120.500 120.500 119.085 1.415 RESID 85 (A): HA 4.258 4.258 4.267 -0.009 RESID 85 (A): C 178.380 178.380 176.964 1.416 RESID 85 (A): CA 52.010 52.010 50.705 1.305 RESID 85 (A): CB 19.060 19.060 18.142 0.918 RESID 85 (A): H 8.770 8.770 7.305 1.465 RESID 86 (C): N 117.350 117.350 119.288 -1.938 RESID 86 (C): HA 4.340 4.340 4.409 -0.069 RESID 86 (C): C 174.871 174.871 175.085 -0.214 RESID 86 (C): CA 60.640 60.640 58.332 2.308 RESID 86 (C): CB 27.700 27.700 28.596 -0.895 RESID 86 (C): H 7.610 7.610 7.312 0.298 RESID 87 (T): N 114.580 114.580 118.033 -3.453 RESID 87 (T): HA 4.811 4.811 4.732 0.079 RESID 87 (T): C 174.044 174.044 174.153 -0.109 RESID 87 (T): CA 58.900 58.900 59.082 -0.182 RESID 87 (T): CB 68.920 68.920 69.102 -0.182 RESID 87 (T): H 8.170 8.170 9.319 -1.149 RESID 88 (P): HA 3.990 3.990 4.166 -0.176 RESID 88 (P): CA 65.876 65.876 65.528 0.347 RESID 88 (P): CB 31.403 31.403 31.899 -0.496 RESID 89 (E): N 116.830 116.830 118.047 -1.217 RESID 89 (E): HA 4.014 4.014 4.015 -0.001 RESID 89 (E): C 178.625 178.625 178.721 -0.096 RESID 89 (E): CA 60.750 60.750 60.225 0.525 RESID 89 (E): CB 28.880 28.880 29.197 -0.317 RESID 89 (E): H 8.730 8.730 8.939 -0.209 RESID 90 (E): N 121.420 121.420 118.805 2.615 RESID 90 (E): HA 4.007 4.007 4.011 -0.004 RESID 90 (E): C 179.643 179.643 178.735 0.908 RESID 90 (E): CA 59.460 59.460 59.019 0.441 RESID 90 (E): CB 31.050 31.050 29.145 1.905 RESID 90 (E): H 7.910 7.910 7.638 0.272 RESID 91 (V): N 119.490 119.490 120.517 -1.027 RESID 91 (V): HA 3.583 3.583 3.328 0.255 RESID 91 (V): C 177.513 177.513 177.587 -0.074 RESID 91 (V): CA 66.740 66.740 65.473 1.267 RESID 91 (V): CB 31.280 31.280 31.395 -0.115 RESID 91 (V): H 7.580 7.580 7.171 0.409 RESID 92 (Q): N 119.870 119.870 118.889 0.981 RESID 92 (Q): HA 3.696 3.696 4.021 -0.325 RESID 92 (Q): C 177.791 177.791 178.103 -0.312 RESID 92 (Q): CA 60.560 60.560 58.510 2.050 RESID 92 (Q): CB 27.620 27.620 28.221 -0.601 RESID 92 (Q): H 8.750 8.750 8.136 0.614 RESID 93 (Q): N 116.050 116.050 116.983 -0.933 RESID 93 (Q): HA 4.005 4.005 4.077 -0.072 RESID 93 (Q): C 177.995 177.995 177.752 0.243 RESID 93 (Q): CA 58.650 58.650 57.958 0.692 RESID 93 (Q): CB 28.290 28.290 28.364 -0.074 RESID 93 (Q): H 8.370 8.370 8.198 0.172 RESID 94 (H): N 119.340 119.340 119.735 -0.395 RESID 94 (H): HA 4.046 4.046 4.408 -0.362 RESID 94 (H): C 176.123 176.123 176.975 -0.852 RESID 94 (H): CA 59.600 59.600 58.942 0.658 RESID 94 (H): CB 32.070 32.070 30.110 1.960 RESID 94 (H): H 7.720 7.720 7.449 0.271 RESID 95 (F): HA 4.550 4.550 4.842 -0.292 RESID 95 (F): CA 58.862 58.862 56.688 2.174 RESID 95 (F): CB 40.836 40.836 37.457 3.379 RESID 96 (Q): N 120.730 120.730 119.875 0.855 RESID 96 (Q): HA 4.162 4.162 4.422 -0.260 RESID 96 (Q): C 176.205 176.205 177.262 -1.057 RESID 96 (Q): CA 58.720 58.720 58.324 0.396 RESID 96 (Q): CB 27.910 27.910 28.365 -0.455 RESID 96 (Q): H 7.800 7.800 7.751 0.049 RESID 97 (S): N 113.500 113.500 114.603 -1.103 RESID 97 (S): HA 4.318 4.318 4.251 0.067 RESID 97 (S): C 175.901 175.901 175.043 0.858 RESID 97 (S): CA 59.720 59.720 60.828 -1.108 RESID 97 (S): CB 62.380 62.380 63.126 -0.746 RESID 97 (S): H 8.380 8.380 8.122 0.258 RESID 98 (C): N 119.480 119.480 117.945 1.535 RESID 98 (C): HA 4.076 4.076 4.429 -0.353 RESID 98 (C): C 173.946 173.946 174.700 -0.754 RESID 98 (C): CA 61.130 61.130 60.244 0.886 RESID 98 (C): CB 28.890 28.890 29.389 -0.499 RESID 98 (C): H 8.180 8.180 7.670 0.510 RESID 99 (G): N 104.740 104.740 106.522 -1.782 RESID 99 (G): C 170.284 170.284 172.099 -1.815 RESID 99 (G): CA 44.340 44.340 44.348 -0.008 RESID 99 (G): H 7.370 7.370 8.065 -0.695 RESID 100 (T): N 118.030 118.030 117.530 0.500 RESID 100 (T): HA 4.276 4.276 3.971 0.305 RESID 100 (T): C 175.012 175.012 173.170 1.842 RESID 100 (T): CA 63.640 63.640 62.046 1.594 RESID 100 (T): CB 68.070 68.070 68.782 -0.712 RESID 100 (T): H 10.040 10.040 7.933 2.107 RESID 101 (V): N 130.480 130.480 124.092 6.388 RESID 101 (V): HA 3.740 3.740 4.161 -0.421 RESID 101 (V): C 175.150 175.150 174.539 0.611 RESID 101 (V): CA 63.410 63.410 60.574 2.836 RESID 101 (V): CB 32.480 32.480 33.240 -0.760 RESID 101 (V): H 9.160 9.160 7.960 1.200 RESID 102 (N): N 127.580 127.580 129.004 -1.424 RESID 102 (N): HA 4.781 4.781 4.914 -0.133 RESID 102 (N): C 174.958 174.958 175.225 -0.267 RESID 102 (N): CA 53.820 53.820 54.653 -0.833 RESID 102 (N): CB 40.800 40.800 40.536 0.264 RESID 102 (N): H 9.510 9.510 9.299 0.211 RESID 103 (R): N 115.420 115.420 118.213 -2.793 RESID 103 (R): HA 4.424 4.424 4.687 -0.263 RESID 103 (R): C 173.481 173.481 173.671 -0.190 RESID 103 (R): CA 56.220 56.220 55.346 0.874 RESID 103 (R): CB 33.790 33.790 34.754 -0.964 RESID 103 (R): H 7.460 7.460 7.805 -0.345 RESID 104 (V): N 125.340 125.340 121.870 3.470 RESID 104 (V): HA 4.623 4.623 4.986 -0.363 RESID 104 (V): C 174.574 174.574 174.417 0.157 RESID 104 (V): CA 61.340 61.340 61.164 0.176 RESID 104 (V): CB 34.240 34.240 35.659 -1.419 RESID 104 (V): H 8.680 8.680 8.449 0.231 RESID 105 (T): N 123.560 123.560 124.879 -1.319 RESID 105 (T): HA 4.505 4.505 4.646 -0.141 RESID 105 (T): C 173.548 173.548 172.727 0.821 RESID 105 (T): CA 61.250 61.250 61.357 -0.107 RESID 105 (T): CB 70.950 70.950 70.634 0.316 RESID 105 (T): H 8.950 8.950 7.554 1.396 RESID 106 (I): N 128.490 128.490 127.051 1.439 RESID 106 (I): HA 4.113 4.113 5.024 -0.911 RESID 106 (I): C 175.683 175.683 174.269 1.414 RESID 106 (I): CA 61.250 61.250 59.231 2.018 RESID 106 (I): CB 37.080 37.080 40.528 -3.447 RESID 106 (I): H 9.090 9.090 8.511 0.579 RESID 107 (L): N 129.960 129.960 129.823 0.137 RESID 107 (L): HA 4.371 4.371 4.943 -0.572 RESID 107 (L): C 176.597 176.597 174.846 1.751 RESID 107 (L): CA 54.764 54.764 54.094 0.670 RESID 107 (L): CB 41.380 41.380 46.468 -5.088 RESID 107 (L): H 8.100 8.100 9.296 -1.196 RESID 108 (T): N 120.520 120.520 118.340 2.180 RESID 108 (T): HA 5.052 5.052 4.478 0.574 RESID 108 (T): C 174.742 174.742 173.380 1.362 RESID 108 (T): CA 59.150 59.150 61.381 -2.231 RESID 108 (T): CB 72.610 72.610 69.388 3.222 RESID 108 (T): H 8.770 8.770 8.332 0.438 RESID 109 (D): N 120.490 120.490 125.470 -4.980 RESID 109 (D): HA 4.699 4.699 4.713 -0.014 RESID 109 (D): C 178.486 178.486 175.543 2.943 RESID 109 (D): CA 52.180 52.180 54.242 -2.062 RESID 109 (D): CB 41.900 41.900 42.292 -0.392 RESID 109 (D): H 8.780 8.780 8.721 0.059 RESID 110 (K): HA 4.046 4.046 4.576 -0.530 RESID 110 (K): CA 58.126 58.126 55.809 2.317 RESID 110 (K): CB 31.111 31.111 32.407 -1.296 RESID 111 (F): N 119.280 119.280 120.116 -0.836 RESID 111 (F): HA 4.739 4.739 4.759 -0.020 RESID 111 (F): C 176.204 176.204 176.329 -0.125 RESID 111 (F): CA 57.000 57.000 57.757 -0.757 RESID 111 (F): CB 38.870 38.870 40.020 -1.150 RESID 111 (F): H 8.140 8.140 8.912 -0.772 RESID 112 (G): N 108.500 108.500 107.467 1.033 RESID 112 (G): C 174.044 174.044 173.918 0.126 RESID 112 (G): CA 45.310 45.310 44.865 0.445 RESID 112 (G): H 8.160 8.160 7.896 0.264 RESID 113 (Q): N 121.800 121.800 120.207 1.593 RESID 113 (Q): HA 4.657 4.657 4.775 -0.118 RESID 113 (Q): C 173.975 173.975 173.720 0.255 RESID 113 (Q): CA 52.860 52.860 52.627 0.233 RESID 113 (Q): CB 28.210 28.210 29.549 -1.339 RESID 113 (Q): H 8.550 8.550 8.626 -0.076 RESID 114 (P): HA 4.375 4.375 4.333 0.042 RESID 114 (P): CA 63.139 63.139 63.151 -0.012 RESID 114 (P): CB 32.503 32.503 31.912 0.591 RESID 115 (K): N 118.340 118.340 123.239 -4.899 RESID 115 (K): HA 4.476 4.476 3.943 0.533 RESID 115 (K): C 176.793 176.793 177.625 -0.832 RESID 115 (K): CA 56.210 56.210 56.609 -0.399 RESID 115 (K): CB 34.450 34.450 33.098 1.352 RESID 115 (K): H 8.230 8.230 8.069 0.161 RESID 116 (G): N 108.590 108.590 106.021 2.569 RESID 116 (G): C 173.334 173.334 174.751 -1.417 RESID 116 (G): CA 45.450 45.450 44.646 0.804 RESID 116 (G): H 8.970 8.970 8.107 0.863 RESID 117 (F): N 115.720 115.720 121.904 -6.184 RESID 117 (F): HA 5.602 5.602 4.386 1.216 RESID 117 (F): C 173.203 173.203 174.774 -1.571 RESID 117 (F): CA 55.280 55.280 58.347 -3.067 RESID 117 (F): CB 44.290 44.290 37.753 6.537 RESID 117 (F): H 7.390 7.390 7.254 0.136 RESID 118 (A): N 120.800 120.800 126.466 -5.666 RESID 118 (A): HA 5.216 5.216 5.696 -0.480 RESID 118 (A): C 175.150 175.150 175.148 0.002 RESID 118 (A): CA 50.100 50.100 50.623 -0.523 RESID 118 (A): CB 23.490 23.490 23.502 -0.012 RESID 118 (A): H 9.290 9.290 8.311 0.979 RESID 119 (Y): N 116.410 116.410 114.281 2.129 RESID 119 (Y): HA 5.929 5.929 5.507 0.422 RESID 119 (Y): C 176.163 176.163 173.312 2.851 RESID 119 (Y): CA 54.730 54.730 56.674 -1.944 RESID 119 (Y): CB 40.530 40.530 41.122 -0.592 RESID 119 (Y): H 8.690 8.690 7.902 0.788 RESID 120 (V): N 122.040 122.040 118.319 3.721 RESID 120 (V): HA 4.313 4.313 5.195 -0.882 RESID 120 (V): C 172.571 172.571 175.030 -2.459 RESID 120 (V): CA 61.570 61.570 59.568 2.002 RESID 120 (V): CB 33.090 33.090 34.701 -1.611 RESID 120 (V): H 8.180 8.180 8.120 0.060 RESID 121 (E): N 127.660 127.660 122.522 5.138 RESID 121 (E): HA 4.756 4.756 5.197 -0.441 RESID 121 (E): C 175.608 175.608 174.764 0.844 RESID 121 (E): CA 54.320 54.320 54.081 0.239 RESID 121 (E): CB 32.770 32.770 33.514 -0.744 RESID 121 (E): H 8.540 8.540 8.827 -0.287 RESID 122 (F): N 127.040 127.040 119.707 7.333 RESID 122 (F): HA 5.243 5.243 4.828 0.415 RESID 122 (F): C 175.428 175.428 174.496 0.932 RESID 122 (F): CA 56.960 56.960 56.497 0.463 RESID 122 (F): CB 41.970 41.970 42.663 -0.692 RESID 122 (F): H 9.140 9.140 8.315 0.825 RESID 123 (V): N 119.520 119.520 120.717 -1.197 RESID 123 (V): HA 3.707 3.707 3.876 -0.169 RESID 123 (V): C 176.096 176.096 175.550 0.546 RESID 123 (V): CA 65.913 65.913 64.608 1.305 RESID 123 (V): CB 33.312 33.312 31.513 1.799 RESID 123 (V): H 8.460 8.460 7.141 1.319 RESID 124 (E): N 117.650 117.650 118.435 -0.785 RESID 124 (E): HA 4.547 4.547 4.302 0.245 RESID 124 (E): C 177.173 177.173 177.928 -0.755 RESID 124 (E): CA 55.740 55.740 55.675 0.065 RESID 124 (E): CB 30.290 30.290 30.254 0.036 RESID 124 (E): H 8.820 8.820 7.874 0.946 RESID 125 (I): N 122.410 122.410 124.658 -2.248 RESID 125 (I): HA 3.887 3.887 3.867 0.020 RESID 125 (I): C 178.479 178.479 177.403 1.076 RESID 125 (I): CA 64.710 64.710 65.168 -0.458 RESID 125 (I): CB 38.530 38.530 38.228 0.302 RESID 125 (I): H 8.640 8.640 8.494 0.146 RESID 126 (D): N 119.400 119.400 120.274 -0.874 RESID 126 (D): HA 4.313 4.313 4.349 -0.036 RESID 126 (D): C 176.586 176.586 177.963 -1.377 RESID 126 (D): CA 56.070 56.070 57.969 -1.899 RESID 126 (D): CB 40.120 40.120 40.728 -0.608 RESID 126 (D): H 8.490 8.490 8.490 0.000 RESID 127 (A): N 119.890 119.890 121.998 -2.108 RESID 127 (A): HA 3.807 3.807 4.097 -0.290 RESID 127 (A): C 179.181 179.181 179.708 -0.527 RESID 127 (A): CA 54.610 54.610 54.997 -0.387 RESID 127 (A): CB 20.110 20.110 18.513 1.597 RESID 127 (A): H 7.240 7.240 8.094 -0.854 RESID 128 (V): N 116.730 116.730 119.039 -2.309 RESID 128 (V): HA 3.142 3.142 3.643 -0.501 RESID 128 (V): C 176.945 176.945 177.159 -0.214 RESID 128 (V): CA 66.930 66.930 65.560 1.370 RESID 128 (V): CB 31.670 31.670 31.743 -0.073 RESID 128 (V): H 7.340 7.340 7.618 -0.278 RESID 129 (Q): N 115.050 115.050 119.639 -4.589 RESID 129 (Q): HA 3.941 3.941 3.965 -0.024 RESID 129 (Q): C 178.764 178.764 178.512 0.252 RESID 129 (Q): CA 58.560 58.560 59.561 -1.001 RESID 129 (Q): CB 27.920 27.920 28.411 -0.491 RESID 129 (Q): H 7.280 7.280 8.371 -1.091 RESID 130 (N): N 116.050 116.050 117.675 -1.625 RESID 130 (N): HA 4.450 4.450 4.510 -0.060 RESID 130 (N): C 177.652 177.652 177.299 0.353 RESID 130 (N): CA 55.400 55.400 56.010 -0.610 RESID 130 (N): CB 37.370 37.370 38.573 -1.203 RESID 130 (N): H 7.000 7.000 7.835 -0.835 RESID 131 (A): N 124.180 124.180 123.117 1.063 RESID 131 (A): HA 4.288 4.288 4.103 0.185 RESID 131 (A): C 180.149 180.149 179.215 0.934 RESID 131 (A): CA 55.300 55.300 54.616 0.684 RESID 131 (A): CB 19.400 19.400 18.842 0.558 RESID 131 (A): H 8.340 8.340 7.466 0.874 RESID 132 (L): N 117.570 117.570 115.794 1.776 RESID 132 (L): HA 3.929 3.929 4.118 -0.189 RESID 132 (L): C 180.273 180.273 177.984 2.289 RESID 132 (L): CA 57.940 57.940 56.938 1.002 RESID 132 (L): CB 40.600 40.600 41.584 -0.985 RESID 132 (L): H 8.080 8.080 8.148 -0.068 RESID 133 (L): N 117.250 117.250 119.216 -1.966 RESID 133 (L): HA 4.347 4.347 4.218 0.129 RESID 133 (L): C 177.652 177.652 177.155 0.497 RESID 133 (L): CA 56.130 56.130 57.014 -0.884 RESID 133 (L): CB 40.630 40.630 43.129 -2.499 RESID 133 (L): H 7.250 7.250 7.219 0.031 RESID 134 (L): N 117.420 117.420 118.446 -1.026 RESID 134 (L): HA 4.509 4.509 4.521 -0.012 RESID 134 (L): C 177.787 177.787 175.131 2.656 RESID 134 (L): CA 54.430 54.430 54.436 -0.006 RESID 134 (L): CB 44.540 44.540 42.215 2.325 RESID 134 (L): H 8.000 8.000 7.934 0.066 RESID 135 (N): N 120.280 120.280 121.027 -0.747 RESID 135 (N): HA 4.344 4.344 4.780 -0.436 RESID 135 (N): C 174.454 174.454 174.416 0.038 RESID 135 (N): CA 56.680 56.680 53.359 3.321 RESID 135 (N): CB 39.440 39.440 41.156 -1.716 RESID 135 (N): H 7.520 7.520 8.659 -1.139 RESID 136 (E): N 118.740 118.740 121.366 -2.626 RESID 136 (E): HA 4.015 4.015 4.305 -0.290 RESID 136 (E): C 175.964 175.964 176.158 -0.194 RESID 136 (E): CA 59.150 59.150 57.165 1.985 RESID 136 (E): CB 29.163 29.163 28.344 0.819 RESID 136 (E): H 8.660 8.660 8.466 0.194 RESID 137 (T): N 108.510 108.510 119.025 -10.515 RESID 137 (T): HA 4.508 4.508 4.514 -0.006 RESID 137 (T): C 173.064 173.064 174.042 -0.978 RESID 137 (T): CA 61.590 61.590 62.752 -1.162 RESID 137 (T): CB 71.590 71.590 70.949 0.641 RESID 137 (T): H 7.530 7.530 8.215 -0.685 RESID 138 (E): N 119.500 119.500 121.186 -1.686 RESID 138 (E): HA 4.876 4.876 4.861 0.015 RESID 138 (E): C 175.568 175.568 174.139 1.429 RESID 138 (E): CA 55.800 55.800 56.466 -0.666 RESID 138 (E): CB 31.960 31.960 32.431 -0.471 RESID 138 (E): H 8.400 8.400 8.202 0.198 RESID 139 (L): N 124.350 124.350 126.511 -2.161 RESID 139 (L): HA 4.475 4.475 4.615 -0.140 RESID 139 (L): C 176.818 176.818 175.983 0.835 RESID 139 (L): CA 54.020 54.020 54.716 -0.696 RESID 139 (L): CB 44.650 44.650 44.772 -0.121 RESID 139 (L): H 8.640 8.640 8.832 -0.192 RESID 140 (H): N 131.790 131.790 125.487 6.303 RESID 140 (H): HA 4.569 4.569 4.123 0.446 RESID 140 (H): C 176.532 176.532 175.142 1.390 RESID 140 (H): CA 56.379 56.379 56.825 -0.446 RESID 140 (H): CB 28.840 28.840 29.337 -0.497 RESID 140 (H): H 9.990 9.990 9.041 0.949 RESID 141 (G): N 102.360 102.360 102.711 -0.351 RESID 141 (G): C 173.520 173.520 174.181 -0.661 RESID 141 (G): CA 45.460 45.460 45.085 0.375 RESID 141 (G): H 8.810 8.810 8.175 0.635 RESID 142 (R): N 118.870 118.870 119.801 -0.931 RESID 142 (R): HA 4.592 4.592 4.602 -0.010 RESID 142 (R): C 174.454 174.454 174.503 -0.049 RESID 142 (R): CA 54.160 54.160 54.270 -0.110 RESID 142 (R): CB 33.620 33.620 32.615 1.004 RESID 142 (R): H 7.450 7.450 7.853 -0.403 RESID 143 (Q): N 119.460 119.460 119.348 0.112 RESID 143 (Q): HA 4.341 4.341 4.524 -0.183 RESID 143 (Q): C 175.864 175.864 173.763 2.101 RESID 143 (Q): CA 55.288 55.288 55.056 0.232 RESID 143 (Q): CB 29.500 29.500 30.670 -1.170 RESID 143 (Q): H 8.480 8.480 8.554 -0.074 RESID 144 (L): N 126.570 126.570 116.554 10.016 RESID 144 (L): HA 4.499 4.499 5.015 -0.516 RESID 144 (L): C 177.321 177.321 175.955 1.366 RESID 144 (L): CA 54.785 54.785 52.470 2.315 RESID 144 (L): CB 44.220 44.220 44.241 -0.021 RESID 144 (L): H 9.120 9.120 8.135 0.985 RESID 145 (K): N 121.040 121.040 121.058 -0.018 RESID 145 (K): HA 5.189 5.189 4.756 0.433 RESID 145 (K): C 177.374 177.374 174.659 2.715 RESID 145 (K): CA 53.810 53.810 54.966 -1.156 RESID 145 (K): CB 33.710 33.710 35.136 -1.425 RESID 145 (K): H 7.770 7.770 8.879 -1.109 RESID 146 (V): N 125.710 125.710 128.503 -2.793 RESID 146 (V): HA 4.966 4.966 5.269 -0.302 RESID 146 (V): C 174.315 174.315 175.359 -1.044 RESID 146 (V): CA 61.830 61.830 61.052 0.778 RESID 146 (V): CB 34.760 34.760 33.403 1.357 RESID 146 (V): H 9.150 9.150 9.016 0.134 RESID 147 (S): N 120.350 120.350 122.315 -1.965 RESID 147 (S): HA 4.785 4.785 4.800 -0.015 RESID 147 (S): C 172.875 172.875 173.667 -0.792 RESID 147 (S): CA 56.820 56.820 56.038 0.782 RESID 147 (S): CB 66.290 66.290 66.775 -0.485 RESID 147 (S): H 9.010 9.010 8.897 0.113 RESID 148 (A): N 124.950 124.950 126.994 -2.044 RESID 148 (A): HA 4.380 4.380 4.232 0.148 RESID 148 (A): C 177.449 177.449 177.753 -0.304 RESID 148 (A): CA 53.030 53.030 52.603 0.427 RESID 148 (A): CB 18.838 18.838 19.314 -0.476 RESID 148 (A): H 9.000 9.000 8.707 0.293 RESID 149 (K): N 123.420 123.420 126.472 -3.052 RESID 149 (K): HA 4.066 4.066 4.272 -0.206 RESID 149 (K): C 175.910 175.910 175.346 0.564 RESID 149 (K): CA 58.420 58.420 55.070 3.350 RESID 149 (K): CB 33.723 33.723 32.332 1.391 RESID 149 (K): H 8.200 8.200 8.624 -0.424 RESID 150 (R): N 120.500 120.500 124.824 -4.324 RESID 150 (R): HA 4.313 4.313 4.353 -0.040 RESID 150 (R): C 175.579 175.579 175.994 -0.415 RESID 150 (R): CA 55.640 55.640 55.096 0.544 RESID 150 (R): CB 30.980 30.980 29.256 1.724 RESID 150 (R): H 8.360 8.360 7.712 0.648 RESID 151 (T): N 116.330 116.330 120.883 -4.553 RESID 151 (T): HA 4.239 4.239 4.256 -0.017 RESID 151 (T): C 173.848 173.848 173.961 -0.113 RESID 151 (T): CA 61.780 61.780 62.108 -0.328 RESID 151 (T): CB 69.350 69.350 69.173 0.177 RESID 151 (T): H 8.100 8.100 8.132 -0.032 RESID 152 (N): N 121.180 121.180 124.805 -3.625 RESID 152 (N): HA 4.640 4.640 4.835 -0.195 RESID 152 (N): C 174.129 174.129 174.323 -0.194 RESID 152 (N): CA 53.150 53.150 52.639 0.511 RESID 152 (N): CB 38.890 38.890 40.942 -2.052 RESID 152 (N): H 8.360 8.360 8.135 0.225 RESID 153 (I): N 122.730 122.730 120.369 2.361 RESID 153 (I): HA 4.390 4.390 4.657 -0.267 RESID 153 (I): C 174.354 174.354 175.000 -0.646 RESID 153 (I): CA 58.720 58.720 59.637 -0.917 RESID 153 (I): CB 38.890 38.890 38.692 0.198 RESID 153 (I): H 8.030 8.030 8.639 -0.609 N HA C CA CB H RESID 42 (L): -1.782 -0.053 1.585 0.562 1.003 -0.158 RESID 43 (R): -2.662 -0.262 0.812 3.644 -0.371 0.105 RESID 45 (M): 4.487 -0.325 ----- -0.344 -3.216 0.405 RESID 46 (Q): 1.576 0.177 ----- -2.255 0.697 0.054 RESID 47 (A): 0.676 0.047 -0.709 -0.744 1.024 0.167 RESID 48 (K): 1.106 -0.138 ----- -0.145 -0.101 0.623 RESID 49 (V): 0.110 0.454 ----- -3.000 0.626 0.531 RESID 50 (E): 1.620 0.276 -0.754 -2.251 1.613 0.485 RESID 51 (K): 4.441 -0.259 -1.227 -0.690 -4.193 0.076 RESID 52 (E): 1.080 0.157 -2.630 -1.069 1.441 -0.153 RESID 53 (M): 4.365 -0.086 -1.700 -2.534 1.613 0.298 RESID 54 (G): 4.391 ----- -0.318 0.683 ----- 0.669 RESID 55 (A): -0.287 -0.466 -0.123 1.182 -0.202 0.088 RESID 56 (V): 5.053 0.426 1.697 -1.994 1.004 0.530 RESID 57 (Q): 8.340 0.132 -1.427 -1.552 1.200 0.464 RESID 58 (D): 2.268 -0.597 -0.797 -1.461 -0.799 0.364 RESID 59 (S): 0.768 0.048 -0.925 -2.113 0.266 -0.237 RESID 60 (S): 1.142 -0.061 -0.532 0.427 1.870 0.063 RESID 61 (S): -0.077 0.104 -1.427 -2.253 0.238 0.818 RESID 62 (T): -1.796 0.277 -1.467 -3.798 1.016 0.478 RESID 63 (S): -0.033 0.330 -0.794 -3.144 1.174 0.071 RESID 64 (A): 2.347 0.230 -0.145 -1.622 0.862 0.276 RESID 65 (T): 0.947 0.106 0.087 -1.945 1.320 0.557 RESID 66 (Q): 1.472 -0.267 0.387 -0.272 -1.574 0.729 RESID 67 (A): 0.287 -0.247 -0.185 -0.678 -0.349 -0.109 RESID 68 (E): 0.538 0.037 ----- -0.625 1.137 -0.518 RESID 69 (K): 0.711 -0.002 -0.594 -0.358 0.567 0.017 RESID 70 (E): 2.609 -0.096 0.975 -0.178 -0.127 0.551 RESID 71 (E): 4.311 -0.204 0.209 1.121 -0.654 0.187 RESID 72 (V): 0.250 -0.393 1.848 -1.142 0.634 -0.233 RESID 73 (D): 6.186 -0.442 0.913 1.315 -0.436 -0.027 RESID 74 (S): 0.904 -0.320 -1.946 1.984 0.170 0.661 RESID 75 (R): -2.548 0.157 -0.296 1.353 0.788 -0.342 RESID 76 (S): -1.628 0.549 -0.417 0.980 -0.175 -0.085 RESID 77 (I): -1.517 0.093 0.130 -0.958 -0.321 0.375 RESID 78 (Y): -3.457 0.439 -0.214 -0.724 1.271 -0.030 RESID 79 (V): -2.004 0.425 -0.945 -1.349 2.048 0.259 RESID 80 (G): -0.081 ----- 0.085 0.977 ----- 0.691 RESID 81 (N): 1.376 -0.087 -1.134 -0.903 0.065 -1.169 RESID 82 (V): 1.138 -0.466 1.488 -0.620 -0.786 -0.212 RESID 83 (D): 9.139 1.159 ----- 2.092 2.134 0.381 RESID 84 (Y): 4.889 0.220 2.205 -0.185 -0.976 0.134 RESID 85 (A): 1.415 -0.009 1.416 1.305 0.918 1.465 RESID 86 (C): -1.938 -0.069 -0.214 2.308 -0.895 0.298 RESID 87 (T): -3.453 0.079 -0.109 -0.182 -0.182 -1.149 RESID 88 (P): ----- -0.176 ----- 0.347 -0.496 ----- RESID 89 (E): -1.217 -0.001 -0.096 0.525 -0.317 -0.209 RESID 90 (E): 2.615 -0.004 0.908 0.441 1.905 0.272 RESID 91 (V): -1.027 0.255 -0.074 1.267 -0.115 0.409 RESID 92 (Q): 0.981 -0.325 -0.312 2.050 -0.601 0.614 RESID 93 (Q): -0.933 -0.072 0.243 0.692 -0.074 0.172 RESID 94 (H): -0.395 -0.362 -0.852 0.658 1.960 0.271 RESID 95 (F): ----- -0.292 ----- 2.174 3.379 ----- RESID 96 (Q): 0.855 -0.260 -1.057 0.396 -0.455 0.049 RESID 97 (S): -1.103 0.067 0.858 -1.108 -0.746 0.258 RESID 98 (C): 1.535 -0.353 -0.754 0.886 -0.499 0.510 RESID 99 (G): -1.782 ----- -1.815 -0.008 ----- -0.695 RESID 100 (T): 0.500 0.305 1.842 1.594 -0.712 2.107 RESID 101 (V): 6.388 -0.421 0.611 2.836 -0.760 1.200 RESID 102 (N): -1.424 -0.133 -0.267 -0.833 0.264 0.211 RESID 103 (R): -2.793 -0.263 -0.190 0.874 -0.964 -0.345 RESID 104 (V): 3.470 -0.363 0.157 0.176 -1.419 0.231 RESID 105 (T): -1.319 -0.141 0.821 -0.107 0.316 1.396 RESID 106 (I): 1.439 -0.911 1.414 2.018 -3.447 0.579 RESID 107 (L): 0.137 -0.572 1.751 0.670 -5.088 -1.196 RESID 108 (T): 2.180 0.574 1.362 -2.231 3.222 0.438 RESID 109 (D): -4.980 -0.014 2.943 -2.062 -0.392 0.059 RESID 110 (K): ----- -0.530 ----- 2.317 -1.296 ----- RESID 111 (F): -0.836 -0.020 -0.125 -0.757 -1.150 -0.772 RESID 112 (G): 1.033 ----- 0.126 0.445 ----- 0.264 RESID 113 (Q): 1.593 -0.118 0.255 0.233 -1.339 -0.076 RESID 114 (P): ----- 0.042 ----- -0.012 0.591 ----- RESID 115 (K): -4.899 0.533 -0.832 -0.399 1.352 0.161 RESID 116 (G): 2.569 ----- -1.417 0.804 ----- 0.863 RESID 117 (F): -6.184 1.216 -1.571 -3.067 6.537 0.136 RESID 118 (A): -5.666 -0.480 0.002 -0.523 -0.012 0.979 RESID 119 (Y): 2.129 0.422 2.851 -1.944 -0.592 0.788 RESID 120 (V): 3.721 -0.882 -2.459 2.002 -1.611 0.060 RESID 121 (E): 5.138 -0.441 0.844 0.239 -0.744 -0.287 RESID 122 (F): 7.333 0.415 0.932 0.463 -0.692 0.825 RESID 123 (V): -1.197 -0.169 0.546 1.305 1.799 1.319 RESID 124 (E): -0.785 0.245 -0.755 0.065 0.036 0.946 RESID 125 (I): -2.248 0.020 1.076 -0.458 0.302 0.146 RESID 126 (D): -0.874 -0.036 -1.377 -1.899 -0.608 0.000 RESID 127 (A): -2.108 -0.290 -0.527 -0.387 1.597 -0.854 RESID 128 (V): -2.309 -0.501 -0.214 1.370 -0.073 -0.278 RESID 129 (Q): -4.589 -0.024 0.252 -1.001 -0.491 -1.091 RESID 130 (N): -1.625 -0.060 0.353 -0.610 -1.203 -0.835 RESID 131 (A): 1.063 0.185 0.934 0.684 0.558 0.874 RESID 132 (L): 1.776 -0.189 2.289 1.002 -0.985 -0.068 RESID 133 (L): -1.966 0.129 0.497 -0.884 -2.499 0.031 RESID 134 (L): -1.026 -0.012 2.656 -0.006 2.325 0.066 RESID 135 (N): -0.747 -0.436 0.038 3.321 -1.716 -1.139 RESID 136 (E): -2.626 -0.290 -0.194 1.985 0.819 0.194 RESID 137 (T): -10.515 -0.006 -0.978 -1.162 0.641 -0.685 RESID 138 (E): -1.686 0.015 1.429 -0.666 -0.471 0.198 RESID 139 (L): -2.161 -0.140 0.835 -0.696 -0.121 -0.192 RESID 140 (H): 6.303 0.446 1.390 -0.446 -0.497 0.949 RESID 141 (G): -0.351 ----- -0.661 0.375 ----- 0.635 RESID 142 (R): -0.931 -0.010 -0.049 -0.110 1.004 -0.403 RESID 143 (Q): 0.112 -0.183 2.101 0.232 -1.170 -0.074 RESID 144 (L): 10.016 -0.516 1.366 2.315 -0.021 0.985 RESID 145 (K): -0.018 0.433 2.715 -1.156 -1.425 -1.109 RESID 146 (V): -2.793 -0.302 -1.044 0.778 1.357 0.134 RESID 147 (S): -1.965 -0.015 -0.792 0.782 -0.485 0.113 RESID 148 (A): -2.044 0.148 -0.304 0.427 -0.476 0.293 RESID 149 (K): -3.052 -0.206 0.564 3.350 1.391 -0.424 RESID 150 (R): -4.324 -0.040 -0.415 0.544 1.724 0.648 RESID 151 (T): -4.553 -0.017 -0.113 -0.328 0.177 -0.032 RESID 152 (N): -3.625 -0.195 -0.194 0.511 -2.052 0.225 RESID 153 (I): 2.361 -0.267 -0.646 -0.917 0.198 -0.609 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 108 Average Difference: -0.243 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 117 Average Difference: 0.039 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 102 Average Difference: -0.115 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 112 Average Difference: 0.010 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 106 Average Difference: -0.055 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 108 Average Difference: -0.162 +/- 0.586 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 124.337 -0.912 RESID 41 (A): HA 4.053 4.053 4.481 -0.428 RESID 41 (A): C 177.959 177.959 176.014 1.945 RESID 41 (A): CA 52.695 52.695 51.920 0.775 RESID 41 (A): CB 18.996 18.996 19.910 -0.914 RESID 41 (A): H 7.929 7.929 8.127 -0.198 RESID 42 (L): N 120.311 120.311 121.939 -1.628 RESID 42 (L): HA 4.319 4.319 4.480 -0.161 RESID 42 (L): C 177.579 177.579 176.130 1.449 RESID 42 (L): CA 55.743 55.743 55.147 0.596 RESID 42 (L): CB 41.950 41.950 40.847 1.103 RESID 42 (L): H 8.136 8.136 8.091 0.045 RESID 43 (R): N 121.516 121.516 125.500 -3.984 RESID 43 (R): HA 4.343 4.343 4.454 -0.111 RESID 43 (R): C 177.096 177.096 175.656 1.440 RESID 43 (R): CA 59.676 59.676 55.775 3.901 RESID 43 (R): CB 32.908 32.908 33.076 -0.168 RESID 43 (R): H 8.050 8.050 8.216 -0.166 RESID 45 (M): N 119.460 119.460 115.621 3.839 RESID 45 (M): HA 4.338 4.338 4.656 -0.318 RESID 45 (M): CA 56.060 56.060 56.255 -0.195 RESID 45 (M): CB 29.770 29.770 32.623 -2.853 RESID 45 (M): H 8.480 8.480 7.801 0.679 RESID 46 (Q): N 122.270 122.270 121.283 0.987 RESID 46 (Q): HA 4.330 4.330 4.131 0.199 RESID 46 (Q): CA 55.898 55.898 58.387 -2.489 RESID 46 (Q): CB 28.840 28.840 28.102 0.738 RESID 46 (Q): H 8.430 8.430 8.519 -0.089 RESID 47 (A): N 122.720 122.720 120.836 1.884 RESID 47 (A): HA 4.226 4.226 4.216 0.010 RESID 47 (A): C 177.804 177.804 178.296 -0.492 RESID 47 (A): CA 53.096 53.096 53.356 -0.260 RESID 47 (A): CB 19.380 19.380 18.305 1.075 RESID 47 (A): H 8.280 8.280 8.180 0.100 RESID 48 (K): N 119.580 119.580 118.617 0.963 RESID 48 (K): HA 4.012 4.012 4.226 -0.214 RESID 48 (K): CA 57.290 57.290 57.237 0.053 RESID 48 (K): CB 32.085 32.085 32.525 -0.440 RESID 48 (K): H 8.080 8.080 7.445 0.635 RESID 49 (V): N 121.030 121.030 120.685 0.345 RESID 49 (V): HA 4.070 4.070 3.631 0.439 RESID 49 (V): CA 62.291 62.291 65.531 -3.240 RESID 49 (V): CB 32.550 32.550 32.015 0.535 RESID 49 (V): H 8.090 8.090 7.725 0.365 RESID 50 (E): N 118.970 118.970 116.494 2.476 RESID 50 (E): HA 4.305 4.305 4.061 0.244 RESID 50 (E): C 176.820 176.820 177.326 -0.506 RESID 50 (E): CA 56.334 56.334 58.547 -2.213 RESID 50 (E): CB 31.026 31.026 29.432 1.594 RESID 50 (E): H 8.250 8.250 7.978 0.272 RESID 51 (K): N 121.840 121.840 118.148 3.692 RESID 51 (K): HA 4.192 4.192 4.339 -0.147 RESID 51 (K): C 177.652 177.652 179.183 -1.531 RESID 51 (K): CA 57.012 57.012 58.001 -0.988 RESID 51 (K): CB 29.520 29.520 33.457 -3.937 RESID 51 (K): H 8.010 8.010 7.783 0.227 RESID 52 (E): N 121.184 121.184 119.704 1.480 RESID 52 (E): HA 4.296 4.296 4.106 0.190 RESID 52 (E): C 176.384 176.384 179.050 -2.666 RESID 52 (E): CA 57.415 57.415 58.921 -1.506 RESID 52 (E): CB 30.386 30.386 29.305 1.081 RESID 52 (E): H 8.285 8.285 8.329 -0.044 RESID 53 (M): N 121.967 121.967 117.343 4.624 RESID 53 (M): HA 4.273 4.273 4.388 -0.115 RESID 53 (M): C 176.401 176.401 177.954 -1.553 RESID 53 (M): CA 55.186 55.186 58.197 -3.011 RESID 53 (M): CB 33.173 33.173 32.287 0.886 RESID 53 (M): H 8.255 8.255 8.046 0.209 RESID 54 (G): N 110.280 110.280 106.146 4.134 RESID 54 (G): C 174.176 174.176 173.921 0.255 RESID 54 (G): CA 45.520 45.520 44.972 0.548 RESID 54 (G): H 8.500 8.500 7.909 0.591 RESID 55 (A): N 123.420 123.420 122.910 0.510 RESID 55 (A): HA 4.363 4.363 4.916 -0.553 RESID 55 (A): C 177.558 177.558 177.224 0.334 RESID 55 (A): CA 52.550 52.550 51.503 1.047 RESID 55 (A): CB 19.250 19.250 19.902 -0.652 RESID 55 (A): H 7.940 7.940 7.835 0.105 RESID 56 (V): N 119.580 119.580 115.750 3.830 RESID 56 (V): HA 4.126 4.126 3.719 0.407 RESID 56 (V): C 178.069 178.069 176.679 1.390 RESID 56 (V): CA 62.470 62.470 65.129 -2.659 RESID 56 (V): CB 32.890 32.890 31.618 1.272 RESID 56 (V): H 8.080 8.080 7.407 0.673 RESID 57 (Q): N 124.180 124.180 115.194 8.986 RESID 57 (Q): HA 4.285 4.285 4.166 0.119 RESID 57 (Q): C 175.606 175.606 175.698 -0.092 RESID 57 (Q): CA 56.080 56.080 57.667 -1.587 RESID 57 (Q): CB 29.890 29.890 27.842 2.048 RESID 57 (Q): H 8.450 8.450 8.149 0.301 RESID 58 (D): N 122.320 122.320 118.278 4.042 RESID 58 (D): HA 4.140 4.140 4.777 -0.637 RESID 58 (D): C 176.480 176.480 177.951 -1.471 RESID 58 (D): CA 54.240 54.240 54.752 -0.512 RESID 58 (D): CB 41.380 41.380 42.533 -1.153 RESID 58 (D): H 8.420 8.420 7.844 0.576 RESID 59 (S): N 117.270 117.270 117.620 -0.350 RESID 59 (S): HA 4.480 4.480 4.301 0.179 RESID 59 (S): C 174.918 174.918 175.815 -0.897 RESID 59 (S): CA 58.690 58.690 61.797 -3.107 RESID 59 (S): CB 63.700 63.700 63.550 0.150 RESID 59 (S): H 8.430 8.430 8.621 -0.191 RESID 60 (S): N 117.890 117.890 115.034 2.856 RESID 60 (S): HA 4.460 4.460 4.544 -0.084 RESID 60 (S): C 174.868 174.868 174.951 -0.083 RESID 60 (S): CA 59.070 59.070 57.883 1.187 RESID 60 (S): CB 63.800 63.800 62.100 1.700 RESID 60 (S): H 8.450 8.450 8.316 0.134 RESID 61 (S): N 117.500 117.500 117.522 -0.022 RESID 61 (S): HA 4.627 4.627 4.429 0.198 RESID 61 (S): C 174.819 174.819 176.306 -1.487 RESID 61 (S): CA 58.760 58.760 60.966 -2.206 RESID 61 (S): CB 63.670 63.670 62.737 0.933 RESID 61 (S): H 8.280 8.280 7.455 0.825 RESID 62 (T): N 115.660 115.660 116.043 -0.383 RESID 62 (T): HA 4.382 4.382 4.137 0.245 RESID 62 (T): C 174.830 174.830 176.031 -1.201 RESID 62 (T): CA 62.000 62.000 65.412 -3.412 RESID 62 (T): CB 69.680 69.680 68.578 1.103 RESID 62 (T): H 8.160 8.160 7.940 0.220 RESID 63 (S): N 118.100 118.100 116.970 1.130 RESID 63 (S): HA 4.453 4.453 4.202 0.251 RESID 63 (S): C 174.634 174.634 175.251 -0.617 RESID 63 (S): CA 58.590 58.590 61.333 -2.743 RESID 63 (S): CB 63.580 63.580 63.191 0.389 RESID 63 (S): H 8.290 8.290 7.573 0.717 RESID 64 (A): N 126.120 126.120 123.882 2.238 RESID 64 (A): HA 4.407 4.407 4.213 0.194 RESID 64 (A): C 178.376 178.376 178.495 -0.119 RESID 64 (A): CA 53.110 53.110 55.289 -2.179 RESID 64 (A): CB 19.350 19.350 18.410 0.940 RESID 64 (A): H 8.300 8.300 7.794 0.506 RESID 65 (T): N 112.880 112.880 112.256 0.624 RESID 65 (T): HA 4.288 4.288 4.136 0.152 RESID 65 (T): C 175.222 175.222 175.004 0.218 RESID 65 (T): CA 62.200 62.200 65.243 -3.043 RESID 65 (T): CB 70.040 70.040 68.608 1.432 RESID 65 (T): H 8.200 8.200 7.555 0.645 RESID 66 (Q): N 122.291 122.291 120.135 2.156 RESID 66 (Q): HA 4.100 4.100 4.413 -0.313 RESID 66 (Q): C 176.660 176.660 176.266 0.394 RESID 66 (Q): CA 57.275 57.275 56.822 0.453 RESID 66 (Q): CB 28.326 28.326 30.123 -1.797 RESID 66 (Q): H 8.418 8.418 7.561 0.857 RESID 67 (A): N 122.730 122.730 122.074 0.656 RESID 67 (A): HA 4.052 4.052 4.320 -0.268 RESID 67 (A): C 179.462 179.462 179.592 -0.130 RESID 67 (A): CA 54.071 54.071 54.137 -0.066 RESID 67 (A): CB 18.405 18.405 19.093 -0.688 RESID 67 (A): H 8.284 8.284 8.463 -0.179 RESID 68 (E): N 119.592 119.592 119.153 0.439 RESID 68 (E): HA 4.079 4.079 4.012 0.067 RESID 68 (E): CA 57.847 57.847 58.852 -1.004 RESID 68 (E): CB 29.997 29.997 29.154 0.843 RESID 68 (E): H 8.078 8.078 8.251 -0.173 RESID 69 (K): N 121.015 121.015 120.049 0.966 RESID 69 (K): HA 4.004 4.004 4.006 -0.002 RESID 69 (K): C 177.871 177.871 178.408 -0.537 RESID 69 (K): CA 58.544 58.544 58.867 -0.323 RESID 69 (K): CB 32.503 32.503 31.977 0.526 RESID 69 (K): H 8.090 8.090 8.128 -0.038 RESID 70 (E): N 118.996 118.996 115.746 3.250 RESID 70 (E): HA 4.029 4.029 4.112 -0.083 RESID 70 (E): C 178.364 178.364 177.297 1.067 RESID 70 (E): CA 58.669 58.669 58.777 -0.108 RESID 70 (E): CB 29.550 29.550 29.642 -0.092 RESID 70 (E): H 8.251 8.251 7.704 0.547 RESID 71 (E): N 121.851 121.851 117.406 4.445 RESID 71 (E): HA 4.020 4.020 4.298 -0.278 RESID 71 (E): C 178.705 178.705 178.543 0.162 RESID 71 (E): CA 59.365 59.365 57.566 1.799 RESID 71 (E): CB 29.411 29.411 30.169 -0.759 RESID 71 (E): H 8.005 8.005 7.673 0.332 RESID 72 (V): N 120.572 120.572 120.150 0.422 RESID 72 (V): HA 3.659 3.659 4.097 -0.438 RESID 72 (V): C 179.869 179.869 177.916 1.953 RESID 72 (V): CA 65.318 65.318 66.258 -0.940 RESID 72 (V): CB 32.241 32.241 31.638 0.603 RESID 72 (V): H 7.844 7.844 7.859 -0.015 RESID 73 (D): N 123.749 123.749 117.201 6.548 RESID 73 (D): HA 4.107 4.107 4.564 -0.457 RESID 73 (D): C 178.853 178.853 177.409 1.444 RESID 73 (D): CA 57.833 57.833 56.216 1.617 RESID 73 (D): CB 39.721 39.721 40.288 -0.567 RESID 73 (D): H 8.602 8.602 8.574 0.028 RESID 74 (S): N 115.484 115.484 113.861 1.623 RESID 74 (S): HA 4.308 4.308 4.615 -0.307 RESID 74 (S): C 173.357 173.357 174.548 -1.191 RESID 74 (S): CA 61.037 61.037 58.203 2.834 RESID 74 (S): CB 63.406 63.406 63.556 -0.150 RESID 74 (S): H 8.098 8.098 7.455 0.643 RESID 75 (R): N 118.929 118.929 121.579 -2.650 RESID 75 (R): HA 4.698 4.698 4.540 0.158 RESID 75 (R): C 174.593 174.593 174.997 -0.404 RESID 75 (R): CA 55.882 55.882 54.790 1.092 RESID 75 (R): CB 30.665 30.665 29.999 0.666 RESID 75 (R): H 7.295 7.295 7.406 -0.111 RESID 76 (S): N 112.430 112.430 114.322 -1.892 RESID 76 (S): HA 6.060 6.060 5.423 0.637 RESID 76 (S): C 172.876 172.876 173.228 -0.352 RESID 76 (S): CA 57.140 57.140 56.157 0.983 RESID 76 (S): CB 66.790 66.790 67.016 -0.227 RESID 76 (S): H 7.480 7.480 7.441 0.039 RESID 77 (I): N 113.480 113.480 115.091 -1.611 RESID 77 (I): HA 5.040 5.040 4.953 0.087 RESID 77 (I): C 173.901 173.901 173.794 0.107 RESID 77 (I): CA 59.300 59.300 60.194 -0.894 RESID 77 (I): CB 41.100 41.100 41.426 -0.326 RESID 77 (I): H 8.910 8.910 8.541 0.369 RESID 78 (Y): N 123.410 123.410 126.140 -2.730 RESID 78 (Y): HA 5.288 5.288 4.848 0.440 RESID 78 (Y): C 173.904 173.904 174.059 -0.155 RESID 78 (Y): CA 56.100 56.100 57.160 -1.060 RESID 78 (Y): CB 41.270 41.270 39.963 1.307 RESID 78 (Y): H 9.200 9.200 9.238 -0.038 RESID 79 (V): N 127.570 127.570 129.506 -1.936 RESID 79 (V): HA 4.903 4.903 4.518 0.385 RESID 79 (V): C 174.037 174.037 174.957 -0.920 RESID 79 (V): CA 60.220 60.220 61.318 -1.098 RESID 79 (V): CB 33.800 33.800 31.788 2.012 RESID 79 (V): H 9.020 9.020 8.307 0.713 RESID 80 (G): N 112.870 112.870 113.279 -0.409 RESID 80 (G): C 173.042 173.042 173.287 -0.245 RESID 80 (G): CA 43.730 43.730 42.715 1.015 RESID 80 (G): H 9.660 9.660 8.977 0.683 RESID 81 (N): N 116.490 116.490 115.297 1.193 RESID 81 (N): HA 4.187 4.187 4.342 -0.155 RESID 81 (N): C 173.561 173.561 174.550 -0.989 RESID 81 (N): CA 53.290 53.290 54.012 -0.722 RESID 81 (N): CB 37.640 37.640 37.300 0.341 RESID 81 (N): H 7.910 7.910 8.858 -0.948 RESID 82 (V): N 116.730 116.730 116.248 0.482 RESID 82 (V): HA 3.415 3.415 4.008 -0.593 RESID 82 (V): C 176.957 176.957 175.941 1.016 RESID 82 (V): CA 61.610 61.610 62.272 -0.662 RESID 82 (V): CB 31.660 31.660 32.700 -1.040 RESID 82 (V): H 7.340 7.340 7.847 -0.507 RESID 83 (D): N 130.560 130.560 121.659 8.901 RESID 83 (D): HA 5.600 5.600 4.467 1.133 RESID 83 (D): CA 55.780 55.780 53.975 1.805 RESID 83 (D): CB 44.330 44.330 42.144 2.186 RESID 83 (D): H 8.870 8.870 8.586 0.284 RESID 84 (Y): N 125.410 125.410 121.678 3.732 RESID 84 (Y): HA 4.389 4.389 4.264 0.125 RESID 84 (Y): C 176.793 176.793 174.752 2.041 RESID 84 (Y): CA 58.920 58.920 58.469 0.451 RESID 84 (Y): CB 37.110 37.110 37.760 -0.650 RESID 84 (Y): H 8.160 8.160 7.970 0.190 RESID 85 (A): N 120.500 120.500 119.566 0.934 RESID 85 (A): HA 4.258 4.258 4.373 -0.115 RESID 85 (A): C 178.380 178.380 176.766 1.614 RESID 85 (A): CA 52.010 52.010 50.736 1.274 RESID 85 (A): CB 19.060 19.060 18.268 0.792 RESID 85 (A): H 8.770 8.770 7.022 1.748 RESID 86 (C): N 117.350 117.350 118.524 -1.174 RESID 86 (C): HA 4.340 4.340 4.426 -0.086 RESID 86 (C): C 174.871 174.871 174.862 0.009 RESID 86 (C): CA 60.640 60.640 59.193 1.447 RESID 86 (C): CB 27.700 27.700 29.059 -1.359 RESID 86 (C): H 7.610 7.610 7.310 0.300 RESID 87 (T): N 114.580 114.580 117.950 -3.370 RESID 87 (T): HA 4.811 4.811 4.748 0.063 RESID 87 (T): C 174.044 174.044 173.730 0.314 RESID 87 (T): CA 58.900 58.900 58.963 -0.063 RESID 87 (T): CB 68.920 68.920 69.504 -0.584 RESID 87 (T): H 8.170 8.170 9.368 -1.198 RESID 88 (P): HA 3.990 3.990 4.071 -0.081 RESID 88 (P): CA 65.876 65.876 65.623 0.254 RESID 88 (P): CB 31.403 31.403 31.879 -0.476 RESID 89 (E): N 116.830 116.830 117.589 -0.759 RESID 89 (E): HA 4.014 4.014 4.009 0.005 RESID 89 (E): C 178.625 178.625 178.769 -0.144 RESID 89 (E): CA 60.750 60.750 60.782 -0.032 RESID 89 (E): CB 28.880 28.880 29.119 -0.239 RESID 89 (E): H 8.730 8.730 8.993 -0.263 RESID 90 (E): N 121.420 121.420 118.760 2.660 RESID 90 (E): HA 4.007 4.007 4.017 -0.010 RESID 90 (E): C 179.643 179.643 178.492 1.151 RESID 90 (E): CA 59.460 59.460 58.912 0.548 RESID 90 (E): CB 31.050 31.050 29.089 1.961 RESID 90 (E): H 7.910 7.910 8.013 -0.103 RESID 91 (V): N 119.490 119.490 120.974 -1.484 RESID 91 (V): HA 3.583 3.583 3.294 0.289 RESID 91 (V): C 177.513 177.513 177.369 0.144 RESID 91 (V): CA 66.740 66.740 65.950 0.790 RESID 91 (V): CB 31.280 31.280 31.806 -0.526 RESID 91 (V): H 7.580 7.580 7.212 0.368 RESID 92 (Q): N 119.870 119.870 118.659 1.211 RESID 92 (Q): HA 3.696 3.696 3.989 -0.293 RESID 92 (Q): C 177.791 177.791 178.242 -0.451 RESID 92 (Q): CA 60.560 60.560 58.683 1.877 RESID 92 (Q): CB 27.620 27.620 28.239 -0.619 RESID 92 (Q): H 8.750 8.750 8.238 0.512 RESID 93 (Q): N 116.050 116.050 117.629 -1.579 RESID 93 (Q): HA 4.005 4.005 4.061 -0.056 RESID 93 (Q): C 177.995 177.995 178.045 -0.050 RESID 93 (Q): CA 58.650 58.650 58.107 0.543 RESID 93 (Q): CB 28.290 28.290 28.162 0.128 RESID 93 (Q): H 8.370 8.370 8.083 0.287 RESID 94 (H): N 119.340 119.340 120.135 -0.795 RESID 94 (H): HA 4.046 4.046 4.304 -0.258 RESID 94 (H): C 176.123 176.123 177.292 -1.169 RESID 94 (H): CA 59.600 59.600 59.060 0.540 RESID 94 (H): CB 32.070 32.070 30.118 1.952 RESID 94 (H): H 7.720 7.720 7.328 0.392 RESID 95 (F): HA 4.550 4.550 4.717 -0.167 RESID 95 (F): CA 58.862 58.862 57.186 1.676 RESID 95 (F): CB 40.836 40.836 37.538 3.298 RESID 96 (Q): N 120.730 120.730 120.377 0.353 RESID 96 (Q): HA 4.162 4.162 4.299 -0.137 RESID 96 (Q): C 176.205 176.205 177.209 -1.004 RESID 96 (Q): CA 58.720 58.720 58.472 0.248 RESID 96 (Q): CB 27.910 27.910 28.261 -0.351 RESID 96 (Q): H 7.800 7.800 7.631 0.169 RESID 97 (S): N 113.500 113.500 114.327 -0.827 RESID 97 (S): HA 4.318 4.318 4.240 0.078 RESID 97 (S): C 175.901 175.901 175.044 0.857 RESID 97 (S): CA 59.720 59.720 60.837 -1.117 RESID 97 (S): CB 62.380 62.380 63.315 -0.934 RESID 97 (S): H 8.380 8.380 8.056 0.324 RESID 98 (C): N 119.480 119.480 117.855 1.625 RESID 98 (C): HA 4.076 4.076 4.647 -0.571 RESID 98 (C): C 173.946 173.946 174.716 -0.770 RESID 98 (C): CA 61.130 61.130 60.342 0.788 RESID 98 (C): CB 28.890 28.890 30.445 -1.556 RESID 98 (C): H 8.180 8.180 7.671 0.509 RESID 99 (G): N 104.740 104.740 106.690 -1.950 RESID 99 (G): C 170.284 170.284 172.153 -1.869 RESID 99 (G): CA 44.340 44.340 44.446 -0.106 RESID 99 (G): H 7.370 7.370 8.127 -0.757 RESID 100 (T): N 118.030 118.030 116.885 1.145 RESID 100 (T): HA 4.276 4.276 3.861 0.415 RESID 100 (T): C 175.012 175.012 173.276 1.736 RESID 100 (T): CA 63.640 63.640 62.156 1.484 RESID 100 (T): CB 68.070 68.070 69.089 -1.019 RESID 100 (T): H 10.040 10.040 8.012 2.028 RESID 101 (V): N 130.480 130.480 122.117 8.363 RESID 101 (V): HA 3.740 3.740 4.284 -0.544 RESID 101 (V): C 175.150 175.150 174.761 0.389 RESID 101 (V): CA 63.410 63.410 60.135 3.275 RESID 101 (V): CB 32.480 32.480 34.145 -1.665 RESID 101 (V): H 9.160 9.160 7.945 1.215 RESID 102 (N): N 127.580 127.580 129.012 -1.432 RESID 102 (N): HA 4.781 4.781 4.932 -0.151 RESID 102 (N): C 174.958 174.958 174.692 0.266 RESID 102 (N): CA 53.820 53.820 54.137 -0.317 RESID 102 (N): CB 40.800 40.800 40.449 0.351 RESID 102 (N): H 9.510 9.510 9.455 0.055 RESID 103 (R): N 115.420 115.420 117.480 -2.060 RESID 103 (R): HA 4.424 4.424 4.503 -0.079 RESID 103 (R): C 173.481 173.481 173.333 0.148 RESID 103 (R): CA 56.220 56.220 55.294 0.926 RESID 103 (R): CB 33.790 33.790 34.107 -0.317 RESID 103 (R): H 7.460 7.460 7.701 -0.241 RESID 104 (V): N 125.340 125.340 122.902 2.438 RESID 104 (V): HA 4.623 4.623 5.056 -0.433 RESID 104 (V): C 174.574 174.574 174.380 0.194 RESID 104 (V): CA 61.340 61.340 60.533 0.807 RESID 104 (V): CB 34.240 34.240 35.900 -1.660 RESID 104 (V): H 8.680 8.680 8.435 0.245 RESID 105 (T): N 123.560 123.560 124.636 -1.076 RESID 105 (T): HA 4.505 4.505 4.531 -0.026 RESID 105 (T): C 173.548 173.548 172.493 1.055 RESID 105 (T): CA 61.250 61.250 61.270 -0.020 RESID 105 (T): CB 70.950 70.950 70.541 0.409 RESID 105 (T): H 8.950 8.950 7.521 1.429 RESID 106 (I): N 128.490 128.490 127.387 1.103 RESID 106 (I): HA 4.113 4.113 4.791 -0.678 RESID 106 (I): C 175.683 175.683 174.158 1.525 RESID 106 (I): CA 61.250 61.250 59.121 2.129 RESID 106 (I): CB 37.080 37.080 40.338 -3.258 RESID 106 (I): H 9.090 9.090 8.412 0.678 RESID 107 (L): N 129.960 129.960 129.405 0.555 RESID 107 (L): HA 4.371 4.371 4.929 -0.558 RESID 107 (L): C 176.597 176.597 175.101 1.496 RESID 107 (L): CA 54.764 54.764 54.027 0.737 RESID 107 (L): CB 41.380 41.380 46.615 -5.235 RESID 107 (L): H 8.100 8.100 8.952 -0.852 RESID 108 (T): N 120.520 120.520 120.035 0.485 RESID 108 (T): HA 5.052 5.052 4.500 0.552 RESID 108 (T): C 174.742 174.742 173.245 1.497 RESID 108 (T): CA 59.150 59.150 61.739 -2.589 RESID 108 (T): CB 72.610 72.610 69.334 3.276 RESID 108 (T): H 8.770 8.770 8.404 0.366 RESID 109 (D): N 120.490 120.490 125.653 -5.163 RESID 109 (D): HA 4.699 4.699 4.675 0.024 RESID 109 (D): C 178.486 178.486 175.824 2.662 RESID 109 (D): CA 52.180 52.180 53.946 -1.766 RESID 109 (D): CB 41.900 41.900 42.016 -0.116 RESID 109 (D): H 8.780 8.780 8.723 0.057 RESID 110 (K): HA 4.046 4.046 4.583 -0.537 RESID 110 (K): CA 58.126 58.126 54.816 3.310 RESID 110 (K): CB 31.111 31.111 31.463 -0.352 RESID 111 (F): N 119.280 119.280 120.553 -1.273 RESID 111 (F): HA 4.739 4.739 4.678 0.061 RESID 111 (F): C 176.204 176.204 176.164 0.040 RESID 111 (F): CA 57.000 57.000 57.832 -0.832 RESID 111 (F): CB 38.870 38.870 39.838 -0.968 RESID 111 (F): H 8.140 8.140 8.918 -0.778 RESID 112 (G): N 108.500 108.500 107.610 0.890 RESID 112 (G): C 174.044 174.044 174.018 0.026 RESID 112 (G): CA 45.310 45.310 44.856 0.454 RESID 112 (G): H 8.160 8.160 8.068 0.092 RESID 113 (Q): N 121.800 121.800 120.181 1.619 RESID 113 (Q): HA 4.657 4.657 4.680 -0.023 RESID 113 (Q): C 173.975 173.975 173.782 0.193 RESID 113 (Q): CA 52.860 52.860 52.689 0.171 RESID 113 (Q): CB 28.210 28.210 29.337 -1.127 RESID 113 (Q): H 8.550 8.550 8.377 0.173 RESID 114 (P): HA 4.375 4.375 4.443 -0.068 RESID 114 (P): CA 63.139 63.139 63.466 -0.327 RESID 114 (P): CB 32.503 32.503 31.879 0.624 RESID 115 (K): N 118.340 118.340 123.636 -5.296 RESID 115 (K): HA 4.476 4.476 4.236 0.240 RESID 115 (K): C 176.793 176.793 177.952 -1.159 RESID 115 (K): CA 56.210 56.210 56.690 -0.480 RESID 115 (K): CB 34.450 34.450 33.315 1.135 RESID 115 (K): H 8.230 8.230 8.194 0.036 RESID 116 (G): N 108.590 108.590 106.791 1.799 RESID 116 (G): C 173.334 173.334 174.805 -1.471 RESID 116 (G): CA 45.450 45.450 44.682 0.768 RESID 116 (G): H 8.970 8.970 8.257 0.713 RESID 117 (F): N 115.720 115.720 123.517 -7.797 RESID 117 (F): HA 5.602 5.602 4.423 1.179 RESID 117 (F): C 173.203 173.203 173.381 -0.178 RESID 117 (F): CA 55.280 55.280 57.277 -1.997 RESID 117 (F): CB 44.290 44.290 38.772 5.518 RESID 117 (F): H 7.390 7.390 7.573 -0.183 RESID 118 (A): N 120.800 120.800 128.995 -8.195 RESID 118 (A): HA 5.216 5.216 5.211 0.005 RESID 118 (A): C 175.150 175.150 174.872 0.278 RESID 118 (A): CA 50.100 50.100 50.310 -0.210 RESID 118 (A): CB 23.490 23.490 22.957 0.533 RESID 118 (A): H 9.290 9.290 7.959 1.331 RESID 119 (Y): N 116.410 116.410 113.953 2.457 RESID 119 (Y): HA 5.929 5.929 5.375 0.554 RESID 119 (Y): C 176.163 176.163 173.385 2.778 RESID 119 (Y): CA 54.730 54.730 56.492 -1.762 RESID 119 (Y): CB 40.530 40.530 40.781 -0.251 RESID 119 (Y): H 8.690 8.690 7.634 1.056 RESID 120 (V): N 122.040 122.040 118.511 3.529 RESID 120 (V): HA 4.313 4.313 5.271 -0.958 RESID 120 (V): C 172.571 172.571 174.990 -2.419 RESID 120 (V): CA 61.570 61.570 59.399 2.171 RESID 120 (V): CB 33.090 33.090 34.821 -1.731 RESID 120 (V): H 8.180 8.180 8.082 0.098 RESID 121 (E): N 127.660 127.660 122.020 5.640 RESID 121 (E): HA 4.756 4.756 5.037 -0.281 RESID 121 (E): C 175.608 175.608 174.634 0.974 RESID 121 (E): CA 54.320 54.320 54.116 0.204 RESID 121 (E): CB 32.770 32.770 33.612 -0.842 RESID 121 (E): H 8.540 8.540 8.820 -0.280 RESID 122 (F): N 127.040 127.040 119.283 7.757 RESID 122 (F): HA 5.243 5.243 4.836 0.407 RESID 122 (F): C 175.428 175.428 174.333 1.095 RESID 122 (F): CA 56.960 56.960 56.570 0.390 RESID 122 (F): CB 41.970 41.970 42.701 -0.731 RESID 122 (F): H 9.140 9.140 8.329 0.811 RESID 123 (V): N 119.520 119.520 120.927 -1.407 RESID 123 (V): HA 3.707 3.707 3.913 -0.206 RESID 123 (V): C 176.096 176.096 175.618 0.478 RESID 123 (V): CA 65.913 65.913 64.376 1.537 RESID 123 (V): CB 33.312 33.312 31.698 1.614 RESID 123 (V): H 8.460 8.460 7.101 1.359 RESID 124 (E): N 117.650 117.650 119.440 -1.790 RESID 124 (E): HA 4.547 4.547 4.325 0.222 RESID 124 (E): C 177.173 177.173 177.884 -0.711 RESID 124 (E): CA 55.740 55.740 56.443 -0.703 RESID 124 (E): CB 30.290 30.290 30.104 0.186 RESID 124 (E): H 8.820 8.820 7.752 1.068 RESID 125 (I): N 122.410 122.410 125.626 -3.216 RESID 125 (I): HA 3.887 3.887 3.779 0.108 RESID 125 (I): C 178.479 178.479 177.545 0.934 RESID 125 (I): CA 64.710 64.710 65.414 -0.704 RESID 125 (I): CB 38.530 38.530 37.933 0.597 RESID 125 (I): H 8.640 8.640 8.652 -0.012 RESID 126 (D): N 119.400 119.400 120.533 -1.133 RESID 126 (D): HA 4.313 4.313 4.372 -0.059 RESID 126 (D): C 176.586 176.586 177.880 -1.294 RESID 126 (D): CA 56.070 56.070 57.861 -1.791 RESID 126 (D): CB 40.120 40.120 40.422 -0.302 RESID 126 (D): H 8.490 8.490 8.558 -0.068 RESID 127 (A): N 119.890 119.890 122.041 -2.151 RESID 127 (A): HA 3.807 3.807 4.039 -0.232 RESID 127 (A): C 179.181 179.181 179.627 -0.446 RESID 127 (A): CA 54.610 54.610 54.993 -0.383 RESID 127 (A): CB 20.110 20.110 18.453 1.657 RESID 127 (A): H 7.240 7.240 7.551 -0.311 RESID 128 (V): N 116.730 116.730 118.707 -1.977 RESID 128 (V): HA 3.142 3.142 3.706 -0.564 RESID 128 (V): C 176.945 176.945 177.422 -0.477 RESID 128 (V): CA 66.930 66.930 65.127 1.803 RESID 128 (V): CB 31.670 31.670 31.840 -0.170 RESID 128 (V): H 7.340 7.340 7.611 -0.271 RESID 129 (Q): N 115.050 115.050 119.707 -4.657 RESID 129 (Q): HA 3.941 3.941 4.001 -0.060 RESID 129 (Q): C 178.764 178.764 178.373 0.391 RESID 129 (Q): CA 58.560 58.560 59.495 -0.935 RESID 129 (Q): CB 27.920 27.920 28.481 -0.561 RESID 129 (Q): H 7.280 7.280 8.512 -1.232 RESID 130 (N): N 116.050 116.050 117.029 -0.979 RESID 130 (N): HA 4.450 4.450 4.580 -0.130 RESID 130 (N): C 177.652 177.652 177.102 0.550 RESID 130 (N): CA 55.400 55.400 55.839 -0.438 RESID 130 (N): CB 37.370 37.370 38.908 -1.538 RESID 130 (N): H 7.000 7.000 7.977 -0.977 RESID 131 (A): N 124.180 124.180 123.503 0.677 RESID 131 (A): HA 4.288 4.288 4.146 0.142 RESID 131 (A): C 180.149 180.149 179.278 0.871 RESID 131 (A): CA 55.300 55.300 54.596 0.704 RESID 131 (A): CB 19.400 19.400 18.823 0.577 RESID 131 (A): H 8.340 8.340 7.485 0.855 RESID 132 (L): N 117.570 117.570 116.065 1.505 RESID 132 (L): HA 3.929 3.929 4.123 -0.194 RESID 132 (L): C 180.273 180.273 177.796 2.477 RESID 132 (L): CA 57.940 57.940 56.976 0.964 RESID 132 (L): CB 40.600 40.600 41.498 -0.898 RESID 132 (L): H 8.080 8.080 8.147 -0.067 RESID 133 (L): N 117.250 117.250 119.135 -1.885 RESID 133 (L): HA 4.347 4.347 4.366 -0.019 RESID 133 (L): C 177.652 177.652 176.925 0.727 RESID 133 (L): CA 56.130 56.130 56.691 -0.561 RESID 133 (L): CB 40.630 40.630 43.464 -2.834 RESID 133 (L): H 7.250 7.250 7.213 0.037 RESID 134 (L): N 117.420 117.420 118.893 -1.473 RESID 134 (L): HA 4.509 4.509 4.575 -0.066 RESID 134 (L): C 177.787 177.787 175.210 2.577 RESID 134 (L): CA 54.430 54.430 54.455 -0.025 RESID 134 (L): CB 44.540 44.540 41.446 3.094 RESID 134 (L): H 8.000 8.000 8.283 -0.283 RESID 135 (N): N 120.280 120.280 121.292 -1.012 RESID 135 (N): HA 4.344 4.344 4.852 -0.508 RESID 135 (N): C 174.454 174.454 174.489 -0.035 RESID 135 (N): CA 56.680 56.680 53.605 3.075 RESID 135 (N): CB 39.440 39.440 41.166 -1.726 RESID 135 (N): H 7.520 7.520 8.712 -1.192 RESID 136 (E): N 118.740 118.740 120.520 -1.780 RESID 136 (E): HA 4.015 4.015 4.395 -0.380 RESID 136 (E): C 175.964 175.964 175.835 0.129 RESID 136 (E): CA 59.150 59.150 57.228 1.921 RESID 136 (E): CB 29.163 29.163 28.053 1.110 RESID 136 (E): H 8.660 8.660 8.632 0.028 RESID 137 (T): N 108.510 108.510 118.279 -9.769 RESID 137 (T): HA 4.508 4.508 4.550 -0.042 RESID 137 (T): C 173.064 173.064 174.039 -0.975 RESID 137 (T): CA 61.590 61.590 62.884 -1.294 RESID 137 (T): CB 71.590 71.590 71.351 0.239 RESID 137 (T): H 7.530 7.530 8.351 -0.821 RESID 138 (E): N 119.500 119.500 122.636 -3.136 RESID 138 (E): HA 4.876 4.876 4.805 0.071 RESID 138 (E): C 175.568 175.568 173.362 2.206 RESID 138 (E): CA 55.800 55.800 55.880 -0.081 RESID 138 (E): CB 31.960 31.960 32.637 -0.677 RESID 138 (E): H 8.400 8.400 8.505 -0.105 RESID 139 (L): N 124.350 124.350 125.118 -0.768 RESID 139 (L): HA 4.475 4.475 4.571 -0.096 RESID 139 (L): C 176.818 176.818 175.972 0.846 RESID 139 (L): CA 54.020 54.020 54.296 -0.276 RESID 139 (L): CB 44.650 44.650 44.125 0.525 RESID 139 (L): H 8.640 8.640 9.024 -0.384 RESID 140 (H): N 131.790 131.790 123.830 7.960 RESID 140 (H): HA 4.569 4.569 4.093 0.476 RESID 140 (H): C 176.532 176.532 174.869 1.663 RESID 140 (H): CA 56.379 56.379 57.233 -0.854 RESID 140 (H): CB 28.840 28.840 28.480 0.360 RESID 140 (H): H 9.990 9.990 9.035 0.955 RESID 141 (G): N 102.360 102.360 102.929 -0.569 RESID 141 (G): C 173.520 173.520 174.340 -0.820 RESID 141 (G): CA 45.460 45.460 45.216 0.244 RESID 141 (G): H 8.810 8.810 8.956 -0.146 RESID 142 (R): N 118.870 118.870 119.485 -0.615 RESID 142 (R): HA 4.592 4.592 4.654 -0.062 RESID 142 (R): C 174.454 174.454 174.701 -0.247 RESID 142 (R): CA 54.160 54.160 54.193 -0.033 RESID 142 (R): CB 33.620 33.620 32.914 0.706 RESID 142 (R): H 7.450 7.450 7.986 -0.536 RESID 143 (Q): N 119.460 119.460 121.755 -2.295 RESID 143 (Q): HA 4.341 4.341 4.597 -0.256 RESID 143 (Q): C 175.864 175.864 174.708 1.156 RESID 143 (Q): CA 55.288 55.288 54.760 0.528 RESID 143 (Q): CB 29.500 29.500 29.476 0.024 RESID 143 (Q): H 8.480 8.480 8.604 -0.124 RESID 144 (L): N 126.570 126.570 121.380 5.190 RESID 144 (L): HA 4.499 4.499 5.144 -0.645 RESID 144 (L): C 177.321 177.321 176.315 1.006 RESID 144 (L): CA 54.785 54.785 52.296 2.489 RESID 144 (L): CB 44.220 44.220 44.113 0.107 RESID 144 (L): H 9.120 9.120 8.430 0.690 RESID 145 (K): N 121.040 121.040 121.060 -0.020 RESID 145 (K): HA 5.189 5.189 4.744 0.445 RESID 145 (K): C 177.374 177.374 174.755 2.619 RESID 145 (K): CA 53.810 53.810 55.178 -1.368 RESID 145 (K): CB 33.710 33.710 34.887 -1.177 RESID 145 (K): H 7.770 7.770 8.824 -1.054 RESID 146 (V): N 125.710 125.710 128.525 -2.815 RESID 146 (V): HA 4.966 4.966 5.432 -0.466 RESID 146 (V): C 174.315 174.315 175.365 -1.050 RESID 146 (V): CA 61.830 61.830 60.997 0.833 RESID 146 (V): CB 34.760 34.760 33.987 0.773 RESID 146 (V): H 9.150 9.150 9.265 -0.115 RESID 147 (S): N 120.350 120.350 121.603 -1.253 RESID 147 (S): HA 4.785 4.785 4.822 -0.037 RESID 147 (S): C 172.875 172.875 173.766 -0.891 RESID 147 (S): CA 56.820 56.820 56.455 0.365 RESID 147 (S): CB 66.290 66.290 66.833 -0.543 RESID 147 (S): H 9.010 9.010 8.821 0.189 RESID 148 (A): N 124.950 124.950 126.126 -1.176 RESID 148 (A): HA 4.380 4.380 4.271 0.109 RESID 148 (A): C 177.449 177.449 177.607 -0.158 RESID 148 (A): CA 53.030 53.030 52.500 0.530 RESID 148 (A): CB 18.838 18.838 19.355 -0.516 RESID 148 (A): H 9.000 9.000 8.648 0.352 RESID 149 (K): N 123.420 123.420 126.326 -2.906 RESID 149 (K): HA 4.066 4.066 4.343 -0.277 RESID 149 (K): C 175.910 175.910 175.066 0.844 RESID 149 (K): CA 58.420 58.420 55.262 3.158 RESID 149 (K): CB 33.723 33.723 32.636 1.087 RESID 149 (K): H 8.200 8.200 8.687 -0.487 RESID 150 (R): N 120.500 120.500 126.620 -6.120 RESID 150 (R): HA 4.313 4.313 4.499 -0.186 RESID 150 (R): C 175.579 175.579 175.882 -0.303 RESID 150 (R): CA 55.640 55.640 54.995 0.645 RESID 150 (R): CB 30.980 30.980 29.818 1.162 RESID 150 (R): H 8.360 8.360 7.788 0.572 RESID 151 (T): N 116.330 116.330 120.394 -4.064 RESID 151 (T): HA 4.239 4.239 4.317 -0.078 RESID 151 (T): C 173.848 173.848 173.875 -0.027 RESID 151 (T): CA 61.780 61.780 61.912 -0.132 RESID 151 (T): CB 69.350 69.350 69.500 -0.150 RESID 151 (T): H 8.100 8.100 8.341 -0.241 RESID 152 (N): N 121.180 121.180 123.813 -2.633 RESID 152 (N): HA 4.640 4.640 4.780 -0.140 RESID 152 (N): C 174.129 174.129 174.292 -0.163 RESID 152 (N): CA 53.150 53.150 52.577 0.573 RESID 152 (N): CB 38.890 38.890 40.870 -1.980 RESID 152 (N): H 8.360 8.360 8.248 0.112 RESID 153 (I): N 122.730 122.730 119.543 3.187 RESID 153 (I): HA 4.390 4.390 4.535 -0.145 RESID 153 (I): C 174.354 174.354 174.732 -0.378 RESID 153 (I): CA 58.720 58.720 59.660 -0.940 RESID 153 (I): CB 38.890 38.890 37.871 1.019 RESID 153 (I): H 8.030 8.030 8.320 -0.290 N HA C CA CB H RESID 42 (L): -1.628 -0.161 1.449 0.596 1.103 0.045 RESID 43 (R): -3.984 -0.111 1.440 3.901 -0.168 -0.166 RESID 45 (M): 3.839 -0.318 ----- -0.195 -2.853 0.679 RESID 46 (Q): 0.987 0.199 ----- -2.489 0.738 -0.089 RESID 47 (A): 1.884 0.010 -0.492 -0.260 1.075 0.100 RESID 48 (K): 0.963 -0.214 ----- 0.053 -0.440 0.635 RESID 49 (V): 0.345 0.439 ----- -3.240 0.535 0.365 RESID 50 (E): 2.476 0.244 -0.506 -2.213 1.594 0.272 RESID 51 (K): 3.692 -0.147 -1.531 -0.988 -3.937 0.227 RESID 52 (E): 1.480 0.190 -2.666 -1.506 1.081 -0.044 RESID 53 (M): 4.624 -0.115 -1.553 -3.011 0.886 0.209 RESID 54 (G): 4.134 ----- 0.255 0.548 ----- 0.591 RESID 55 (A): 0.510 -0.553 0.334 1.047 -0.652 0.105 RESID 56 (V): 3.830 0.407 1.390 -2.659 1.272 0.673 RESID 57 (Q): 8.986 0.119 -0.092 -1.587 2.048 0.301 RESID 58 (D): 4.042 -0.637 -1.471 -0.512 -1.153 0.576 RESID 59 (S): -0.350 0.179 -0.897 -3.107 0.150 -0.191 RESID 60 (S): 2.856 -0.084 -0.083 1.187 1.700 0.134 RESID 61 (S): -0.022 0.198 -1.487 -2.206 0.933 0.825 RESID 62 (T): -0.383 0.245 -1.201 -3.412 1.103 0.220 RESID 63 (S): 1.130 0.251 -0.617 -2.743 0.389 0.717 RESID 64 (A): 2.238 0.194 -0.119 -2.179 0.940 0.506 RESID 65 (T): 0.624 0.152 0.218 -3.043 1.432 0.645 RESID 66 (Q): 2.156 -0.313 0.394 0.453 -1.797 0.857 RESID 67 (A): 0.656 -0.268 -0.130 -0.066 -0.688 -0.179 RESID 68 (E): 0.439 0.067 ----- -1.004 0.843 -0.173 RESID 69 (K): 0.966 -0.002 -0.537 -0.323 0.526 -0.038 RESID 70 (E): 3.250 -0.083 1.067 -0.108 -0.092 0.547 RESID 71 (E): 4.445 -0.278 0.162 1.799 -0.759 0.332 RESID 72 (V): 0.422 -0.438 1.953 -0.940 0.603 -0.015 RESID 73 (D): 6.548 -0.457 1.444 1.617 -0.567 0.028 RESID 74 (S): 1.623 -0.307 -1.191 2.834 -0.150 0.643 RESID 75 (R): -2.650 0.158 -0.404 1.092 0.666 -0.111 RESID 76 (S): -1.892 0.637 -0.352 0.983 -0.227 0.039 RESID 77 (I): -1.611 0.087 0.107 -0.894 -0.326 0.369 RESID 78 (Y): -2.730 0.440 -0.155 -1.060 1.307 -0.038 RESID 79 (V): -1.936 0.385 -0.920 -1.098 2.012 0.713 RESID 80 (G): -0.409 ----- -0.245 1.015 ----- 0.683 RESID 81 (N): 1.193 -0.155 -0.989 -0.722 0.341 -0.948 RESID 82 (V): 0.482 -0.593 1.016 -0.662 -1.040 -0.507 RESID 83 (D): 8.901 1.133 ----- 1.805 2.186 0.284 RESID 84 (Y): 3.732 0.125 2.041 0.451 -0.650 0.190 RESID 85 (A): 0.934 -0.115 1.614 1.274 0.792 1.748 RESID 86 (C): -1.174 -0.086 0.009 1.447 -1.359 0.300 RESID 87 (T): -3.370 0.063 0.314 -0.063 -0.584 -1.198 RESID 88 (P): ----- -0.081 ----- 0.254 -0.476 ----- RESID 89 (E): -0.759 0.005 -0.144 -0.032 -0.239 -0.263 RESID 90 (E): 2.660 -0.010 1.151 0.548 1.961 -0.103 RESID 91 (V): -1.484 0.289 0.144 0.790 -0.526 0.368 RESID 92 (Q): 1.211 -0.293 -0.451 1.877 -0.619 0.512 RESID 93 (Q): -1.579 -0.056 -0.050 0.543 0.128 0.287 RESID 94 (H): -0.795 -0.258 -1.169 0.540 1.952 0.392 RESID 95 (F): ----- -0.167 ----- 1.676 3.298 ----- RESID 96 (Q): 0.353 -0.137 -1.004 0.248 -0.351 0.169 RESID 97 (S): -0.827 0.078 0.857 -1.117 -0.934 0.324 RESID 98 (C): 1.625 -0.571 -0.770 0.788 -1.556 0.509 RESID 99 (G): -1.950 ----- -1.869 -0.106 ----- -0.757 RESID 100 (T): 1.145 0.415 1.736 1.484 -1.019 2.028 RESID 101 (V): 8.363 -0.544 0.389 3.275 -1.665 1.215 RESID 102 (N): -1.432 -0.151 0.266 -0.317 0.351 0.055 RESID 103 (R): -2.060 -0.079 0.148 0.926 -0.317 -0.241 RESID 104 (V): 2.438 -0.433 0.194 0.807 -1.660 0.245 RESID 105 (T): -1.076 -0.026 1.055 -0.020 0.409 1.429 RESID 106 (I): 1.103 -0.678 1.525 2.129 -3.258 0.678 RESID 107 (L): 0.555 -0.558 1.496 0.737 -5.235 -0.852 RESID 108 (T): 0.485 0.552 1.497 -2.589 3.276 0.366 RESID 109 (D): -5.163 0.024 2.662 -1.766 -0.116 0.057 RESID 110 (K): ----- -0.537 ----- 3.310 -0.352 ----- RESID 111 (F): -1.273 0.061 0.040 -0.832 -0.968 -0.778 RESID 112 (G): 0.890 ----- 0.026 0.454 ----- 0.092 RESID 113 (Q): 1.619 -0.023 0.193 0.171 -1.127 0.173 RESID 114 (P): ----- -0.068 ----- -0.327 0.624 ----- RESID 115 (K): -5.296 0.240 -1.159 -0.480 1.135 0.036 RESID 116 (G): 1.799 ----- -1.471 0.768 ----- 0.713 RESID 117 (F): -7.797 1.179 -0.178 -1.997 5.518 -0.183 RESID 118 (A): -8.195 0.005 0.278 -0.210 0.533 1.331 RESID 119 (Y): 2.457 0.554 2.778 -1.762 -0.251 1.056 RESID 120 (V): 3.529 -0.958 -2.419 2.171 -1.731 0.098 RESID 121 (E): 5.640 -0.281 0.974 0.204 -0.842 -0.280 RESID 122 (F): 7.757 0.407 1.095 0.390 -0.731 0.811 RESID 123 (V): -1.407 -0.206 0.478 1.537 1.614 1.359 RESID 124 (E): -1.790 0.222 -0.711 -0.703 0.186 1.068 RESID 125 (I): -3.216 0.108 0.934 -0.704 0.597 -0.012 RESID 126 (D): -1.133 -0.059 -1.294 -1.791 -0.302 -0.068 RESID 127 (A): -2.151 -0.232 -0.446 -0.383 1.657 -0.311 RESID 128 (V): -1.977 -0.564 -0.477 1.803 -0.170 -0.271 RESID 129 (Q): -4.657 -0.060 0.391 -0.935 -0.561 -1.232 RESID 130 (N): -0.979 -0.130 0.550 -0.438 -1.538 -0.977 RESID 131 (A): 0.677 0.142 0.871 0.704 0.577 0.855 RESID 132 (L): 1.505 -0.194 2.477 0.964 -0.898 -0.067 RESID 133 (L): -1.885 -0.019 0.727 -0.561 -2.834 0.037 RESID 134 (L): -1.473 -0.066 2.577 -0.025 3.094 -0.283 RESID 135 (N): -1.012 -0.508 -0.035 3.075 -1.726 -1.192 RESID 136 (E): -1.780 -0.380 0.129 1.921 1.110 0.028 RESID 137 (T): -9.769 -0.042 -0.975 -1.294 0.239 -0.821 RESID 138 (E): -3.136 0.071 2.206 -0.081 -0.677 -0.105 RESID 139 (L): -0.768 -0.096 0.846 -0.276 0.525 -0.384 RESID 140 (H): 7.960 0.476 1.663 -0.854 0.360 0.955 RESID 141 (G): -0.569 ----- -0.820 0.244 ----- -0.146 RESID 142 (R): -0.615 -0.062 -0.247 -0.033 0.706 -0.536 RESID 143 (Q): -2.295 -0.256 1.156 0.528 0.024 -0.124 RESID 144 (L): 5.190 -0.645 1.006 2.489 0.107 0.690 RESID 145 (K): -0.020 0.445 2.619 -1.368 -1.177 -1.054 RESID 146 (V): -2.815 -0.466 -1.050 0.833 0.773 -0.115 RESID 147 (S): -1.253 -0.037 -0.891 0.365 -0.543 0.189 RESID 148 (A): -1.176 0.109 -0.158 0.530 -0.516 0.352 RESID 149 (K): -2.906 -0.277 0.844 3.158 1.087 -0.487 RESID 150 (R): -6.120 -0.186 -0.303 0.645 1.162 0.572 RESID 151 (T): -4.064 -0.078 -0.027 -0.132 -0.150 -0.241 RESID 152 (N): -2.633 -0.140 -0.163 0.573 -1.980 0.112 RESID 153 (I): 3.187 -0.145 -0.378 -0.940 1.019 -0.290 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 108 Average Difference: -0.206 +/- 3.350 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 117 Average Difference: 0.034 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 102 Average Difference: -0.185 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 112 Average Difference: -0.018 +/- 1.515 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 106 Average Difference: -0.046 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 108 Average Difference: -0.163 +/- 0.597 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 120.191 3.234 RESID 41 (A): HA 4.053 4.053 4.489 -0.436 RESID 41 (A): C 177.959 177.959 176.195 1.764 RESID 41 (A): CA 52.695 52.695 51.500 1.195 RESID 41 (A): CB 18.996 18.996 20.355 -1.359 RESID 41 (A): H 7.929 7.929 8.168 -0.239 RESID 42 (L): N 120.311 120.311 122.326 -2.015 RESID 42 (L): HA 4.319 4.319 4.418 -0.099 RESID 42 (L): C 177.579 177.579 176.222 1.357 RESID 42 (L): CA 55.743 55.743 55.260 0.483 RESID 42 (L): CB 41.950 41.950 40.565 1.385 RESID 42 (L): H 8.136 8.136 8.071 0.065 RESID 43 (R): N 121.516 121.516 125.700 -4.184 RESID 43 (R): HA 4.343 4.343 4.458 -0.115 RESID 43 (R): C 177.096 177.096 175.457 1.639 RESID 43 (R): CA 59.676 59.676 55.637 4.039 RESID 43 (R): CB 32.908 32.908 33.156 -0.248 RESID 43 (R): H 8.050 8.050 8.002 0.048 RESID 45 (M): N 119.460 119.460 115.901 3.559 RESID 45 (M): HA 4.338 4.338 4.494 -0.156 RESID 45 (M): CA 56.060 56.060 57.055 -0.995 RESID 45 (M): CB 29.770 29.770 31.835 -2.065 RESID 45 (M): H 8.480 8.480 7.996 0.484 RESID 46 (Q): N 122.270 122.270 120.145 2.125 RESID 46 (Q): HA 4.330 4.330 4.202 0.128 RESID 46 (Q): CA 55.898 55.898 57.954 -2.056 RESID 46 (Q): CB 28.840 28.840 28.208 0.632 RESID 46 (Q): H 8.430 8.430 8.374 0.056 RESID 47 (A): N 122.720 122.720 122.035 0.685 RESID 47 (A): HA 4.226 4.226 4.269 -0.043 RESID 47 (A): C 177.804 177.804 178.230 -0.426 RESID 47 (A): CA 53.096 53.096 53.521 -0.425 RESID 47 (A): CB 19.380 19.380 18.506 0.874 RESID 47 (A): H 8.280 8.280 7.638 0.642 RESID 48 (K): N 119.580 119.580 119.421 0.159 RESID 48 (K): HA 4.012 4.012 4.216 -0.204 RESID 48 (K): CA 57.290 57.290 57.242 0.048 RESID 48 (K): CB 32.085 32.085 32.449 -0.364 RESID 48 (K): H 8.080 8.080 7.532 0.547 RESID 49 (V): N 121.030 121.030 120.600 0.430 RESID 49 (V): HA 4.070 4.070 3.648 0.422 RESID 49 (V): CA 62.291 62.291 65.222 -2.931 RESID 49 (V): CB 32.550 32.550 31.994 0.556 RESID 49 (V): H 8.090 8.090 7.526 0.564 RESID 50 (E): N 118.970 118.970 117.445 1.525 RESID 50 (E): HA 4.305 4.305 4.056 0.249 RESID 50 (E): C 176.820 176.820 177.432 -0.612 RESID 50 (E): CA 56.334 56.334 58.509 -2.175 RESID 50 (E): CB 31.026 31.026 29.423 1.603 RESID 50 (E): H 8.250 8.250 7.700 0.550 RESID 51 (K): N 121.840 121.840 117.769 4.071 RESID 51 (K): HA 4.192 4.192 4.374 -0.182 RESID 51 (K): C 177.652 177.652 179.072 -1.420 RESID 51 (K): CA 57.012 57.012 57.775 -0.763 RESID 51 (K): CB 29.520 29.520 33.521 -4.001 RESID 51 (K): H 8.010 8.010 7.733 0.277 RESID 52 (E): N 121.184 121.184 119.450 1.734 RESID 52 (E): HA 4.296 4.296 4.134 0.162 RESID 52 (E): C 176.384 176.384 178.875 -2.491 RESID 52 (E): CA 57.415 57.415 58.598 -1.183 RESID 52 (E): CB 30.386 30.386 29.090 1.296 RESID 52 (E): H 8.285 8.285 8.341 -0.056 RESID 53 (M): N 121.967 121.967 117.989 3.978 RESID 53 (M): HA 4.273 4.273 4.356 -0.083 RESID 53 (M): C 176.401 176.401 177.641 -1.240 RESID 53 (M): CA 55.186 55.186 57.916 -2.729 RESID 53 (M): CB 33.173 33.173 32.109 1.064 RESID 53 (M): H 8.255 8.255 7.712 0.543 RESID 54 (G): N 110.280 110.280 105.922 4.358 RESID 54 (G): C 174.176 174.176 173.641 0.535 RESID 54 (G): CA 45.520 45.520 44.572 0.948 RESID 54 (G): H 8.500 8.500 7.854 0.646 RESID 55 (A): N 123.420 123.420 122.160 1.260 RESID 55 (A): HA 4.363 4.363 4.803 -0.440 RESID 55 (A): C 177.558 177.558 177.008 0.550 RESID 55 (A): CA 52.550 52.550 51.393 1.157 RESID 55 (A): CB 19.250 19.250 19.747 -0.497 RESID 55 (A): H 7.940 7.940 7.622 0.318 RESID 56 (V): N 119.580 119.580 118.255 1.325 RESID 56 (V): HA 4.126 4.126 3.743 0.383 RESID 56 (V): C 178.069 178.069 176.399 1.670 RESID 56 (V): CA 62.470 62.470 65.168 -2.698 RESID 56 (V): CB 32.890 32.890 31.565 1.325 RESID 56 (V): H 8.080 8.080 7.827 0.253 RESID 57 (Q): N 124.180 124.180 116.140 8.040 RESID 57 (Q): HA 4.285 4.285 4.187 0.098 RESID 57 (Q): C 175.606 175.606 176.851 -1.245 RESID 57 (Q): CA 56.080 56.080 58.037 -1.957 RESID 57 (Q): CB 29.890 29.890 28.238 1.652 RESID 57 (Q): H 8.450 8.450 8.282 0.168 RESID 58 (D): N 122.320 122.320 119.954 2.366 RESID 58 (D): HA 4.140 4.140 4.828 -0.688 RESID 58 (D): C 176.480 176.480 176.881 -0.401 RESID 58 (D): CA 54.240 54.240 55.628 -1.388 RESID 58 (D): CB 41.380 41.380 43.054 -1.674 RESID 58 (D): H 8.420 8.420 7.975 0.445 RESID 59 (S): N 117.270 117.270 115.706 1.564 RESID 59 (S): HA 4.480 4.480 4.392 0.088 RESID 59 (S): C 174.918 174.918 175.787 -0.869 RESID 59 (S): CA 58.690 58.690 61.252 -2.562 RESID 59 (S): CB 63.700 63.700 63.810 -0.110 RESID 59 (S): H 8.430 8.430 8.686 -0.256 RESID 60 (S): N 117.890 117.890 115.570 2.320 RESID 60 (S): HA 4.460 4.460 4.604 -0.144 RESID 60 (S): C 174.868 174.868 175.321 -0.453 RESID 60 (S): CA 59.070 59.070 57.797 1.273 RESID 60 (S): CB 63.800 63.800 62.572 1.228 RESID 60 (S): H 8.450 8.450 8.078 0.372 RESID 61 (S): N 117.500 117.500 117.452 0.048 RESID 61 (S): HA 4.627 4.627 4.333 0.294 RESID 61 (S): C 174.819 174.819 176.352 -1.533 RESID 61 (S): CA 58.760 58.760 61.070 -2.310 RESID 61 (S): CB 63.670 63.670 63.155 0.515 RESID 61 (S): H 8.280 8.280 8.486 -0.206 RESID 62 (T): N 115.660 115.660 116.593 -0.933 RESID 62 (T): HA 4.382 4.382 4.151 0.231 RESID 62 (T): C 174.830 174.830 176.210 -1.380 RESID 62 (T): CA 62.000 62.000 65.478 -3.478 RESID 62 (T): CB 69.680 69.680 68.543 1.137 RESID 62 (T): H 8.160 8.160 8.270 -0.110 RESID 63 (S): N 118.100 118.100 118.478 -0.378 RESID 63 (S): HA 4.453 4.453 4.192 0.261 RESID 63 (S): C 174.634 174.634 175.311 -0.677 RESID 63 (S): CA 58.590 58.590 61.325 -2.735 RESID 63 (S): CB 63.580 63.580 62.498 1.082 RESID 63 (S): H 8.290 8.290 7.562 0.728 RESID 64 (A): N 126.120 126.120 122.695 3.425 RESID 64 (A): HA 4.407 4.407 4.283 0.124 RESID 64 (A): C 178.376 178.376 178.516 -0.140 RESID 64 (A): CA 53.110 53.110 55.040 -1.930 RESID 64 (A): CB 19.350 19.350 18.418 0.932 RESID 64 (A): H 8.300 8.300 7.538 0.762 RESID 65 (T): N 112.880 112.880 112.358 0.522 RESID 65 (T): HA 4.288 4.288 4.166 0.122 RESID 65 (T): C 175.222 175.222 175.141 0.081 RESID 65 (T): CA 62.200 62.200 65.024 -2.824 RESID 65 (T): CB 70.040 70.040 68.637 1.403 RESID 65 (T): H 8.200 8.200 7.667 0.533 RESID 66 (Q): N 122.291 122.291 120.345 1.946 RESID 66 (Q): HA 4.100 4.100 4.410 -0.310 RESID 66 (Q): C 176.660 176.660 176.536 0.124 RESID 66 (Q): CA 57.275 57.275 57.075 0.200 RESID 66 (Q): CB 28.326 28.326 29.490 -1.164 RESID 66 (Q): H 8.418 8.418 7.443 0.975 RESID 67 (A): N 122.730 122.730 122.686 0.044 RESID 67 (A): HA 4.052 4.052 4.350 -0.298 RESID 67 (A): C 179.462 179.462 179.892 -0.430 RESID 67 (A): CA 54.071 54.071 54.308 -0.237 RESID 67 (A): CB 18.405 18.405 18.587 -0.182 RESID 67 (A): H 8.284 8.284 8.253 0.031 RESID 68 (E): N 119.592 119.592 119.390 0.202 RESID 68 (E): HA 4.079 4.079 4.105 -0.026 RESID 68 (E): CA 57.847 57.847 58.743 -0.896 RESID 68 (E): CB 29.997 29.997 29.272 0.725 RESID 68 (E): H 8.078 8.078 8.079 -0.001 RESID 69 (K): N 121.015 121.015 120.294 0.721 RESID 69 (K): HA 4.004 4.004 3.973 0.031 RESID 69 (K): C 177.871 177.871 178.387 -0.516 RESID 69 (K): CA 58.544 58.544 59.196 -0.652 RESID 69 (K): CB 32.503 32.503 32.005 0.498 RESID 69 (K): H 8.090 8.090 8.057 0.033 RESID 70 (E): N 118.996 118.996 117.446 1.550 RESID 70 (E): HA 4.029 4.029 4.073 -0.044 RESID 70 (E): C 178.364 178.364 178.355 0.009 RESID 70 (E): CA 58.669 58.669 59.120 -0.451 RESID 70 (E): CB 29.550 29.550 29.556 -0.006 RESID 70 (E): H 8.251 8.251 7.858 0.393 RESID 71 (E): N 121.851 121.851 118.596 3.255 RESID 71 (E): HA 4.020 4.020 4.137 -0.117 RESID 71 (E): C 178.705 178.705 178.557 0.148 RESID 71 (E): CA 59.365 59.365 58.619 0.746 RESID 71 (E): CB 29.411 29.411 29.529 -0.118 RESID 71 (E): H 8.005 8.005 7.838 0.167 RESID 72 (V): N 120.572 120.572 120.312 0.260 RESID 72 (V): HA 3.659 3.659 4.025 -0.366 RESID 72 (V): C 179.869 179.869 178.032 1.837 RESID 72 (V): CA 65.318 65.318 66.589 -1.271 RESID 72 (V): CB 32.241 32.241 31.655 0.586 RESID 72 (V): H 7.844 7.844 7.915 -0.071 RESID 73 (D): N 123.749 123.749 118.159 5.590 RESID 73 (D): HA 4.107 4.107 4.530 -0.423 RESID 73 (D): C 178.853 178.853 177.953 0.900 RESID 73 (D): CA 57.833 57.833 56.647 1.186 RESID 73 (D): CB 39.721 39.721 40.305 -0.584 RESID 73 (D): H 8.602 8.602 8.665 -0.063 RESID 74 (S): N 115.484 115.484 114.480 1.004 RESID 74 (S): HA 4.308 4.308 4.650 -0.342 RESID 74 (S): C 173.357 173.357 174.759 -1.402 RESID 74 (S): CA 61.037 61.037 59.109 1.928 RESID 74 (S): CB 63.406 63.406 63.705 -0.299 RESID 74 (S): H 8.098 8.098 7.333 0.765 RESID 75 (R): N 118.929 118.929 120.994 -2.065 RESID 75 (R): HA 4.698 4.698 4.545 0.153 RESID 75 (R): C 174.593 174.593 174.510 0.083 RESID 75 (R): CA 55.882 55.882 54.744 1.138 RESID 75 (R): CB 30.665 30.665 29.722 0.943 RESID 75 (R): H 7.295 7.295 7.536 -0.241 RESID 76 (S): N 112.430 112.430 113.761 -1.331 RESID 76 (S): HA 6.060 6.060 5.364 0.696 RESID 76 (S): C 172.876 172.876 173.083 -0.207 RESID 76 (S): CA 57.140 57.140 56.219 0.921 RESID 76 (S): CB 66.790 66.790 67.141 -0.352 RESID 76 (S): H 7.480 7.480 7.607 -0.127 RESID 77 (I): N 113.480 113.480 115.027 -1.547 RESID 77 (I): HA 5.040 5.040 4.868 0.172 RESID 77 (I): C 173.901 173.901 173.693 0.208 RESID 77 (I): CA 59.300 59.300 60.322 -1.022 RESID 77 (I): CB 41.100 41.100 41.325 -0.225 RESID 77 (I): H 8.910 8.910 8.507 0.403 RESID 78 (Y): N 123.410 123.410 126.154 -2.744 RESID 78 (Y): HA 5.288 5.288 4.864 0.424 RESID 78 (Y): C 173.904 173.904 174.252 -0.348 RESID 78 (Y): CA 56.100 56.100 57.096 -0.996 RESID 78 (Y): CB 41.270 41.270 40.709 0.561 RESID 78 (Y): H 9.200 9.200 9.226 -0.026 RESID 79 (V): N 127.570 127.570 128.864 -1.294 RESID 79 (V): HA 4.903 4.903 4.786 0.117 RESID 79 (V): C 174.037 174.037 175.244 -1.207 RESID 79 (V): CA 60.220 60.220 61.416 -1.196 RESID 79 (V): CB 33.800 33.800 32.179 1.621 RESID 79 (V): H 9.020 9.020 8.458 0.562 RESID 80 (G): N 112.870 112.870 113.367 -0.497 RESID 80 (G): C 173.042 173.042 173.246 -0.204 RESID 80 (G): CA 43.730 43.730 43.057 0.673 RESID 80 (G): H 9.660 9.660 9.109 0.551 RESID 81 (N): N 116.490 116.490 115.485 1.005 RESID 81 (N): HA 4.187 4.187 4.293 -0.106 RESID 81 (N): C 173.561 173.561 174.685 -1.124 RESID 81 (N): CA 53.290 53.290 54.155 -0.865 RESID 81 (N): CB 37.640 37.640 38.045 -0.405 RESID 81 (N): H 7.910 7.910 8.850 -0.940 RESID 82 (V): N 116.730 116.730 116.231 0.499 RESID 82 (V): HA 3.415 3.415 3.901 -0.486 RESID 82 (V): C 176.957 176.957 175.601 1.356 RESID 82 (V): CA 61.610 61.610 62.099 -0.489 RESID 82 (V): CB 31.660 31.660 32.387 -0.727 RESID 82 (V): H 7.340 7.340 7.662 -0.322 RESID 83 (D): N 130.560 130.560 121.689 8.871 RESID 83 (D): HA 5.600 5.600 4.420 1.180 RESID 83 (D): CA 55.780 55.780 54.658 1.121 RESID 83 (D): CB 44.330 44.330 41.041 3.289 RESID 83 (D): H 8.870 8.870 8.343 0.527 RESID 84 (Y): N 125.410 125.410 119.840 5.570 RESID 84 (Y): HA 4.389 4.389 4.306 0.083 RESID 84 (Y): C 176.793 176.793 174.881 1.912 RESID 84 (Y): CA 58.920 58.920 59.086 -0.166 RESID 84 (Y): CB 37.110 37.110 38.029 -0.919 RESID 84 (Y): H 8.160 8.160 8.219 -0.059 RESID 85 (A): N 120.500 120.500 119.709 0.791 RESID 85 (A): HA 4.258 4.258 4.304 -0.046 RESID 85 (A): C 178.380 178.380 176.617 1.763 RESID 85 (A): CA 52.010 52.010 50.684 1.326 RESID 85 (A): CB 19.060 19.060 17.834 1.226 RESID 85 (A): H 8.770 8.770 7.167 1.603 RESID 86 (C): N 117.350 117.350 119.011 -1.661 RESID 86 (C): HA 4.340 4.340 4.262 0.078 RESID 86 (C): C 174.871 174.871 174.309 0.562 RESID 86 (C): CA 60.640 60.640 59.611 1.030 RESID 86 (C): CB 27.700 27.700 29.578 -1.878 RESID 86 (C): H 7.610 7.610 7.391 0.219 RESID 87 (T): N 114.580 114.580 117.578 -2.998 RESID 87 (T): HA 4.811 4.811 4.715 0.096 RESID 87 (T): C 174.044 174.044 173.879 0.165 RESID 87 (T): CA 58.900 58.900 58.950 -0.050 RESID 87 (T): CB 68.920 68.920 68.934 -0.014 RESID 87 (T): H 8.170 8.170 9.283 -1.113 RESID 88 (P): HA 3.990 3.990 4.101 -0.111 RESID 88 (P): CA 65.876 65.876 65.542 0.334 RESID 88 (P): CB 31.403 31.403 31.985 -0.582 RESID 89 (E): N 116.830 116.830 117.953 -1.123 RESID 89 (E): HA 4.014 4.014 4.000 0.014 RESID 89 (E): C 178.625 178.625 178.718 -0.093 RESID 89 (E): CA 60.750 60.750 60.359 0.390 RESID 89 (E): CB 28.880 28.880 29.207 -0.328 RESID 89 (E): H 8.730 8.730 8.962 -0.232 RESID 90 (E): N 121.420 121.420 118.429 2.991 RESID 90 (E): HA 4.007 4.007 4.090 -0.083 RESID 90 (E): C 179.643 179.643 178.558 1.085 RESID 90 (E): CA 59.460 59.460 59.167 0.293 RESID 90 (E): CB 31.050 31.050 29.333 1.717 RESID 90 (E): H 7.910 7.910 7.917 -0.007 RESID 91 (V): N 119.490 119.490 119.951 -0.461 RESID 91 (V): HA 3.583 3.583 3.454 0.129 RESID 91 (V): C 177.513 177.513 177.645 -0.132 RESID 91 (V): CA 66.740 66.740 65.459 1.281 RESID 91 (V): CB 31.280 31.280 31.677 -0.397 RESID 91 (V): H 7.580 7.580 7.020 0.560 RESID 92 (Q): N 119.870 119.870 119.007 0.863 RESID 92 (Q): HA 3.696 3.696 3.996 -0.300 RESID 92 (Q): C 177.791 177.791 178.298 -0.507 RESID 92 (Q): CA 60.560 60.560 58.751 1.809 RESID 92 (Q): CB 27.620 27.620 28.140 -0.520 RESID 92 (Q): H 8.750 8.750 8.281 0.469 RESID 93 (Q): N 116.050 116.050 117.246 -1.196 RESID 93 (Q): HA 4.005 4.005 4.096 -0.091 RESID 93 (Q): C 177.995 177.995 177.228 0.767 RESID 93 (Q): CA 58.650 58.650 57.700 0.950 RESID 93 (Q): CB 28.290 28.290 28.220 0.070 RESID 93 (Q): H 8.370 8.370 8.070 0.300 RESID 94 (H): N 119.340 119.340 118.809 0.531 RESID 94 (H): HA 4.046 4.046 4.362 -0.316 RESID 94 (H): C 176.123 176.123 177.413 -1.290 RESID 94 (H): CA 59.600 59.600 59.249 0.351 RESID 94 (H): CB 32.070 32.070 30.116 1.954 RESID 94 (H): H 7.720 7.720 7.372 0.348 RESID 95 (F): HA 4.550 4.550 4.861 -0.311 RESID 95 (F): CA 58.862 58.862 57.247 1.615 RESID 95 (F): CB 40.836 40.836 37.726 3.110 RESID 96 (Q): N 120.730 120.730 119.921 0.809 RESID 96 (Q): HA 4.162 4.162 4.406 -0.244 RESID 96 (Q): C 176.205 176.205 177.371 -1.166 RESID 96 (Q): CA 58.720 58.720 58.415 0.305 RESID 96 (Q): CB 27.910 27.910 28.253 -0.343 RESID 96 (Q): H 7.800 7.800 7.651 0.149 RESID 97 (S): N 113.500 113.500 114.706 -1.206 RESID 97 (S): HA 4.318 4.318 4.300 0.018 RESID 97 (S): C 175.901 175.901 174.944 0.957 RESID 97 (S): CA 59.720 59.720 60.930 -1.210 RESID 97 (S): CB 62.380 62.380 63.403 -1.023 RESID 97 (S): H 8.380 8.380 7.889 0.491 RESID 98 (C): N 119.480 119.480 118.205 1.275 RESID 98 (C): HA 4.076 4.076 4.654 -0.578 RESID 98 (C): C 173.946 173.946 174.592 -0.646 RESID 98 (C): CA 61.130 61.130 60.012 1.118 RESID 98 (C): CB 28.890 28.890 30.307 -1.417 RESID 98 (C): H 8.180 8.180 7.590 0.590 RESID 99 (G): N 104.740 104.740 106.803 -2.063 RESID 99 (G): C 170.284 170.284 172.400 -2.116 RESID 99 (G): CA 44.340 44.340 44.317 0.023 RESID 99 (G): H 7.370 7.370 8.188 -0.818 RESID 100 (T): N 118.030 118.030 117.736 0.294 RESID 100 (T): HA 4.276 4.276 3.835 0.441 RESID 100 (T): C 175.012 175.012 173.352 1.660 RESID 100 (T): CA 63.640 63.640 62.135 1.505 RESID 100 (T): CB 68.070 68.070 68.693 -0.623 RESID 100 (T): H 10.040 10.040 8.048 1.992 RESID 101 (V): N 130.480 130.480 122.399 8.081 RESID 101 (V): HA 3.740 3.740 4.319 -0.579 RESID 101 (V): C 175.150 175.150 174.513 0.637 RESID 101 (V): CA 63.410 63.410 60.129 3.281 RESID 101 (V): CB 32.480 32.480 34.291 -1.811 RESID 101 (V): H 9.160 9.160 7.913 1.247 RESID 102 (N): N 127.580 127.580 128.363 -0.783 RESID 102 (N): HA 4.781 4.781 5.011 -0.230 RESID 102 (N): C 174.958 174.958 174.996 -0.038 RESID 102 (N): CA 53.820 53.820 54.565 -0.745 RESID 102 (N): CB 40.800 40.800 40.549 0.251 RESID 102 (N): H 9.510 9.510 9.405 0.105 RESID 103 (R): N 115.420 115.420 118.117 -2.697 RESID 103 (R): HA 4.424 4.424 4.749 -0.325 RESID 103 (R): C 173.481 173.481 173.710 -0.229 RESID 103 (R): CA 56.220 56.220 55.095 1.125 RESID 103 (R): CB 33.790 33.790 34.213 -0.423 RESID 103 (R): H 7.460 7.460 7.939 -0.479 RESID 104 (V): N 125.340 125.340 122.160 3.180 RESID 104 (V): HA 4.623 4.623 5.147 -0.524 RESID 104 (V): C 174.574 174.574 174.705 -0.131 RESID 104 (V): CA 61.340 61.340 60.820 0.520 RESID 104 (V): CB 34.240 34.240 35.623 -1.383 RESID 104 (V): H 8.680 8.680 8.547 0.133 RESID 105 (T): N 123.560 123.560 124.804 -1.244 RESID 105 (T): HA 4.505 4.505 4.601 -0.096 RESID 105 (T): C 173.548 173.548 172.465 1.083 RESID 105 (T): CA 61.250 61.250 61.337 -0.088 RESID 105 (T): CB 70.950 70.950 70.672 0.278 RESID 105 (T): H 8.950 8.950 7.812 1.138 RESID 106 (I): N 128.490 128.490 127.061 1.429 RESID 106 (I): HA 4.113 4.113 5.018 -0.905 RESID 106 (I): C 175.683 175.683 174.219 1.464 RESID 106 (I): CA 61.250 61.250 58.958 2.292 RESID 106 (I): CB 37.080 37.080 40.589 -3.509 RESID 106 (I): H 9.090 9.090 8.415 0.675 RESID 107 (L): N 129.960 129.960 129.462 0.498 RESID 107 (L): HA 4.371 4.371 4.885 -0.514 RESID 107 (L): C 176.597 176.597 174.806 1.791 RESID 107 (L): CA 54.764 54.764 54.371 0.393 RESID 107 (L): CB 41.380 41.380 46.485 -5.105 RESID 107 (L): H 8.100 8.100 9.093 -0.993 RESID 108 (T): N 120.520 120.520 120.299 0.221 RESID 108 (T): HA 5.052 5.052 4.438 0.614 RESID 108 (T): C 174.742 174.742 173.335 1.407 RESID 108 (T): CA 59.150 59.150 62.244 -3.094 RESID 108 (T): CB 72.610 72.610 69.582 3.028 RESID 108 (T): H 8.770 8.770 8.273 0.497 RESID 109 (D): N 120.490 120.490 126.209 -5.719 RESID 109 (D): HA 4.699 4.699 4.702 -0.003 RESID 109 (D): C 178.486 178.486 175.797 2.689 RESID 109 (D): CA 52.180 52.180 54.566 -2.386 RESID 109 (D): CB 41.900 41.900 42.226 -0.326 RESID 109 (D): H 8.780 8.780 8.661 0.119 RESID 110 (K): HA 4.046 4.046 4.538 -0.492 RESID 110 (K): CA 58.126 58.126 55.993 2.133 RESID 110 (K): CB 31.111 31.111 32.087 -0.976 RESID 111 (F): N 119.280 119.280 119.903 -0.623 RESID 111 (F): HA 4.739 4.739 4.752 -0.013 RESID 111 (F): C 176.204 176.204 176.249 -0.045 RESID 111 (F): CA 57.000 57.000 58.373 -1.373 RESID 111 (F): CB 38.870 38.870 40.427 -1.557 RESID 111 (F): H 8.140 8.140 8.969 -0.829 RESID 112 (G): N 108.500 108.500 107.598 0.902 RESID 112 (G): C 174.044 174.044 173.804 0.240 RESID 112 (G): CA 45.310 45.310 44.841 0.469 RESID 112 (G): H 8.160 8.160 8.088 0.072 RESID 113 (Q): N 121.800 121.800 119.991 1.809 RESID 113 (Q): HA 4.657 4.657 4.818 -0.161 RESID 113 (Q): C 173.975 173.975 173.801 0.174 RESID 113 (Q): CA 52.860 52.860 52.408 0.452 RESID 113 (Q): CB 28.210 28.210 29.516 -1.306 RESID 113 (Q): H 8.550 8.550 8.996 -0.446 RESID 114 (P): HA 4.375 4.375 4.290 0.085 RESID 114 (P): CA 63.139 63.139 63.215 -0.076 RESID 114 (P): CB 32.503 32.503 31.600 0.903 RESID 115 (K): N 118.340 118.340 123.540 -5.200 RESID 115 (K): HA 4.476 4.476 4.042 0.434 RESID 115 (K): C 176.793 176.793 177.674 -0.881 RESID 115 (K): CA 56.210 56.210 56.748 -0.538 RESID 115 (K): CB 34.450 34.450 32.971 1.478 RESID 115 (K): H 8.230 8.230 7.972 0.258 RESID 116 (G): N 108.590 108.590 106.227 2.363 RESID 116 (G): C 173.334 173.334 174.972 -1.638 RESID 116 (G): CA 45.450 45.450 44.487 0.963 RESID 116 (G): H 8.970 8.970 8.150 0.820 RESID 117 (F): N 115.720 115.720 122.141 -6.421 RESID 117 (F): HA 5.602 5.602 4.341 1.261 RESID 117 (F): C 173.203 173.203 174.496 -1.293 RESID 117 (F): CA 55.280 55.280 58.630 -3.350 RESID 117 (F): CB 44.290 44.290 37.934 6.356 RESID 117 (F): H 7.390 7.390 7.342 0.048 RESID 118 (A): N 120.800 120.800 126.088 -5.288 RESID 118 (A): HA 5.216 5.216 5.425 -0.209 RESID 118 (A): C 175.150 175.150 174.962 0.188 RESID 118 (A): CA 50.100 50.100 50.618 -0.518 RESID 118 (A): CB 23.490 23.490 23.327 0.163 RESID 118 (A): H 9.290 9.290 8.022 1.268 RESID 119 (Y): N 116.410 116.410 114.100 2.310 RESID 119 (Y): HA 5.929 5.929 5.427 0.502 RESID 119 (Y): C 176.163 176.163 173.746 2.417 RESID 119 (Y): CA 54.730 54.730 56.270 -1.540 RESID 119 (Y): CB 40.530 40.530 40.856 -0.326 RESID 119 (Y): H 8.690 8.690 7.655 1.035 RESID 120 (V): N 122.040 122.040 118.296 3.744 RESID 120 (V): HA 4.313 4.313 5.325 -1.012 RESID 120 (V): C 172.571 172.571 175.113 -2.542 RESID 120 (V): CA 61.570 61.570 59.674 1.896 RESID 120 (V): CB 33.090 33.090 34.670 -1.581 RESID 120 (V): H 8.180 8.180 8.130 0.050 RESID 121 (E): N 127.660 127.660 122.020 5.640 RESID 121 (E): HA 4.756 4.756 5.215 -0.459 RESID 121 (E): C 175.608 175.608 174.714 0.894 RESID 121 (E): CA 54.320 54.320 54.100 0.220 RESID 121 (E): CB 32.770 32.770 33.641 -0.870 RESID 121 (E): H 8.540 8.540 8.984 -0.444 RESID 122 (F): N 127.040 127.040 119.459 7.581 RESID 122 (F): HA 5.243 5.243 4.866 0.377 RESID 122 (F): C 175.428 175.428 174.427 1.001 RESID 122 (F): CA 56.960 56.960 56.437 0.523 RESID 122 (F): CB 41.970 41.970 42.761 -0.791 RESID 122 (F): H 9.140 9.140 8.489 0.651 RESID 123 (V): N 119.520 119.520 120.284 -0.764 RESID 123 (V): HA 3.707 3.707 3.929 -0.223 RESID 123 (V): C 176.096 176.096 175.488 0.608 RESID 123 (V): CA 65.913 65.913 64.223 1.690 RESID 123 (V): CB 33.312 33.312 31.605 1.707 RESID 123 (V): H 8.460 8.460 7.077 1.383 RESID 124 (E): N 117.650 117.650 119.114 -1.464 RESID 124 (E): HA 4.547 4.547 4.383 0.164 RESID 124 (E): C 177.173 177.173 177.883 -0.710 RESID 124 (E): CA 55.740 55.740 56.713 -0.973 RESID 124 (E): CB 30.290 30.290 30.084 0.206 RESID 124 (E): H 8.820 8.820 7.928 0.892 RESID 125 (I): N 122.410 122.410 125.523 -3.113 RESID 125 (I): HA 3.887 3.887 3.849 0.038 RESID 125 (I): C 178.479 178.479 177.387 1.092 RESID 125 (I): CA 64.710 64.710 65.250 -0.540 RESID 125 (I): CB 38.530 38.530 38.129 0.401 RESID 125 (I): H 8.640 8.640 8.543 0.097 RESID 126 (D): N 119.400 119.400 120.716 -1.316 RESID 126 (D): HA 4.313 4.313 4.321 -0.008 RESID 126 (D): C 176.586 176.586 177.731 -1.145 RESID 126 (D): CA 56.070 56.070 57.742 -1.672 RESID 126 (D): CB 40.120 40.120 40.797 -0.677 RESID 126 (D): H 8.490 8.490 8.586 -0.096 RESID 127 (A): N 119.890 119.890 122.027 -2.137 RESID 127 (A): HA 3.807 3.807 4.111 -0.304 RESID 127 (A): C 179.181 179.181 179.780 -0.599 RESID 127 (A): CA 54.610 54.610 54.957 -0.347 RESID 127 (A): CB 20.110 20.110 18.529 1.581 RESID 127 (A): H 7.240 7.240 8.085 -0.845 RESID 128 (V): N 116.730 116.730 119.205 -2.475 RESID 128 (V): HA 3.142 3.142 3.658 -0.516 RESID 128 (V): C 176.945 176.945 177.266 -0.321 RESID 128 (V): CA 66.930 66.930 65.457 1.473 RESID 128 (V): CB 31.670 31.670 31.693 -0.023 RESID 128 (V): H 7.340 7.340 7.523 -0.183 RESID 129 (Q): N 115.050 115.050 119.703 -4.653 RESID 129 (Q): HA 3.941 3.941 3.954 -0.013 RESID 129 (Q): C 178.764 178.764 178.374 0.390 RESID 129 (Q): CA 58.560 58.560 59.572 -1.012 RESID 129 (Q): CB 27.920 27.920 28.413 -0.493 RESID 129 (Q): H 7.280 7.280 8.421 -1.141 RESID 130 (N): N 116.050 116.050 117.834 -1.784 RESID 130 (N): HA 4.450 4.450 4.523 -0.073 RESID 130 (N): C 177.652 177.652 177.348 0.304 RESID 130 (N): CA 55.400 55.400 55.660 -0.260 RESID 130 (N): CB 37.370 37.370 38.106 -0.736 RESID 130 (N): H 7.000 7.000 7.780 -0.780 RESID 131 (A): N 124.180 124.180 122.877 1.303 RESID 131 (A): HA 4.288 4.288 4.136 0.152 RESID 131 (A): C 180.149 180.149 179.123 1.026 RESID 131 (A): CA 55.300 55.300 54.532 0.768 RESID 131 (A): CB 19.400 19.400 18.804 0.596 RESID 131 (A): H 8.340 8.340 7.483 0.857 RESID 132 (L): N 117.570 117.570 115.640 1.930 RESID 132 (L): HA 3.929 3.929 4.209 -0.280 RESID 132 (L): C 180.273 180.273 177.827 2.446 RESID 132 (L): CA 57.940 57.940 56.975 0.965 RESID 132 (L): CB 40.600 40.600 41.612 -1.012 RESID 132 (L): H 8.080 8.080 8.043 0.037 RESID 133 (L): N 117.250 117.250 119.565 -2.315 RESID 133 (L): HA 4.347 4.347 4.327 0.020 RESID 133 (L): C 177.652 177.652 177.025 0.627 RESID 133 (L): CA 56.130 56.130 56.957 -0.827 RESID 133 (L): CB 40.630 40.630 43.443 -2.813 RESID 133 (L): H 7.250 7.250 7.163 0.087 RESID 134 (L): N 117.420 117.420 119.168 -1.748 RESID 134 (L): HA 4.509 4.509 4.493 0.016 RESID 134 (L): C 177.787 177.787 174.974 2.813 RESID 134 (L): CA 54.430 54.430 54.342 0.089 RESID 134 (L): CB 44.540 44.540 41.903 2.638 RESID 134 (L): H 8.000 8.000 8.318 -0.318 RESID 135 (N): N 120.280 120.280 119.610 0.670 RESID 135 (N): HA 4.344 4.344 4.815 -0.471 RESID 135 (N): C 174.454 174.454 174.379 0.075 RESID 135 (N): CA 56.680 56.680 53.553 3.127 RESID 135 (N): CB 39.440 39.440 41.128 -1.688 RESID 135 (N): H 7.520 7.520 8.655 -1.135 RESID 136 (E): N 118.740 118.740 121.377 -2.637 RESID 136 (E): HA 4.015 4.015 4.367 -0.352 RESID 136 (E): C 175.964 175.964 176.331 -0.367 RESID 136 (E): CA 59.150 59.150 57.222 1.928 RESID 136 (E): CB 29.163 29.163 28.413 0.750 RESID 136 (E): H 8.660 8.660 8.472 0.188 RESID 137 (T): N 108.510 108.510 119.012 -10.502 RESID 137 (T): HA 4.508 4.508 4.511 -0.003 RESID 137 (T): C 173.064 173.064 173.868 -0.804 RESID 137 (T): CA 61.590 61.590 62.996 -1.407 RESID 137 (T): CB 71.590 71.590 71.376 0.213 RESID 137 (T): H 7.530 7.530 8.204 -0.674 RESID 138 (E): N 119.500 119.500 122.029 -2.529 RESID 138 (E): HA 4.876 4.876 4.815 0.061 RESID 138 (E): C 175.568 175.568 174.353 1.215 RESID 138 (E): CA 55.800 55.800 56.214 -0.414 RESID 138 (E): CB 31.960 31.960 32.405 -0.445 RESID 138 (E): H 8.400 8.400 8.379 0.021 RESID 139 (L): N 124.350 124.350 125.459 -1.109 RESID 139 (L): HA 4.475 4.475 4.651 -0.176 RESID 139 (L): C 176.818 176.818 175.953 0.865 RESID 139 (L): CA 54.020 54.020 54.442 -0.422 RESID 139 (L): CB 44.650 44.650 44.978 -0.328 RESID 139 (L): H 8.640 8.640 9.066 -0.426 RESID 140 (H): N 131.790 131.790 123.331 8.459 RESID 140 (H): HA 4.569 4.569 4.140 0.429 RESID 140 (H): C 176.532 176.532 174.752 1.780 RESID 140 (H): CA 56.379 56.379 57.523 -1.144 RESID 140 (H): CB 28.840 28.840 29.392 -0.552 RESID 140 (H): H 9.990 9.990 8.862 1.128 RESID 141 (G): N 102.360 102.360 102.293 0.067 RESID 141 (G): C 173.520 173.520 174.030 -0.510 RESID 141 (G): CA 45.460 45.460 44.782 0.678 RESID 141 (G): H 8.810 8.810 7.916 0.894 RESID 142 (R): N 118.870 118.870 120.052 -1.182 RESID 142 (R): HA 4.592 4.592 4.682 -0.090 RESID 142 (R): C 174.454 174.454 174.689 -0.235 RESID 142 (R): CA 54.160 54.160 53.993 0.167 RESID 142 (R): CB 33.620 33.620 32.495 1.125 RESID 142 (R): H 7.450 7.450 8.308 -0.858 RESID 143 (Q): N 119.460 119.460 119.504 -0.044 RESID 143 (Q): HA 4.341 4.341 4.512 -0.171 RESID 143 (Q): C 175.864 175.864 174.784 1.080 RESID 143 (Q): CA 55.288 55.288 54.950 0.338 RESID 143 (Q): CB 29.500 29.500 29.951 -0.452 RESID 143 (Q): H 8.480 8.480 8.473 0.007 RESID 144 (L): N 126.570 126.570 118.805 7.765 RESID 144 (L): HA 4.499 4.499 4.997 -0.498 RESID 144 (L): C 177.321 177.321 176.229 1.092 RESID 144 (L): CA 54.785 54.785 52.543 2.242 RESID 144 (L): CB 44.220 44.220 43.954 0.266 RESID 144 (L): H 9.120 9.120 8.229 0.891 RESID 145 (K): N 121.040 121.040 121.270 -0.230 RESID 145 (K): HA 5.189 5.189 4.874 0.315 RESID 145 (K): C 177.374 177.374 175.133 2.241 RESID 145 (K): CA 53.810 53.810 55.117 -1.307 RESID 145 (K): CB 33.710 33.710 34.865 -1.155 RESID 145 (K): H 7.770 7.770 8.934 -1.164 RESID 146 (V): N 125.710 125.710 129.023 -3.313 RESID 146 (V): HA 4.966 4.966 5.208 -0.242 RESID 146 (V): C 174.315 174.315 175.357 -1.042 RESID 146 (V): CA 61.830 61.830 61.205 0.625 RESID 146 (V): CB 34.760 34.760 32.978 1.782 RESID 146 (V): H 9.150 9.150 8.870 0.280 RESID 147 (S): N 120.350 120.350 122.862 -2.512 RESID 147 (S): HA 4.785 4.785 4.800 -0.015 RESID 147 (S): C 172.875 172.875 173.739 -0.864 RESID 147 (S): CA 56.820 56.820 56.269 0.551 RESID 147 (S): CB 66.290 66.290 66.895 -0.605 RESID 147 (S): H 9.010 9.010 8.923 0.087 RESID 148 (A): N 124.950 124.950 126.973 -2.023 RESID 148 (A): HA 4.380 4.380 4.164 0.216 RESID 148 (A): C 177.449 177.449 177.954 -0.505 RESID 148 (A): CA 53.030 53.030 52.846 0.184 RESID 148 (A): CB 18.838 18.838 19.262 -0.424 RESID 148 (A): H 9.000 9.000 8.732 0.268 RESID 149 (K): N 123.420 123.420 126.494 -3.074 RESID 149 (K): HA 4.066 4.066 4.283 -0.217 RESID 149 (K): C 175.910 175.910 175.417 0.493 RESID 149 (K): CA 58.420 58.420 55.005 3.415 RESID 149 (K): CB 33.723 33.723 32.294 1.429 RESID 149 (K): H 8.200 8.200 8.533 -0.333 RESID 150 (R): N 120.500 120.500 124.195 -3.695 RESID 150 (R): HA 4.313 4.313 4.357 -0.044 RESID 150 (R): C 175.579 175.579 176.094 -0.515 RESID 150 (R): CA 55.640 55.640 55.117 0.523 RESID 150 (R): CB 30.980 30.980 28.647 2.333 RESID 150 (R): H 8.360 8.360 7.677 0.683 RESID 151 (T): N 116.330 116.330 120.040 -3.710 RESID 151 (T): HA 4.239 4.239 4.207 0.032 RESID 151 (T): C 173.848 173.848 173.603 0.245 RESID 151 (T): CA 61.780 61.780 62.684 -0.904 RESID 151 (T): CB 69.350 69.350 69.476 -0.126 RESID 151 (T): H 8.100 8.100 8.126 -0.026 RESID 152 (N): N 121.180 121.180 123.185 -2.005 RESID 152 (N): HA 4.640 4.640 4.760 -0.120 RESID 152 (N): C 174.129 174.129 174.107 0.022 RESID 152 (N): CA 53.150 53.150 52.363 0.787 RESID 152 (N): CB 38.890 38.890 40.291 -1.401 RESID 152 (N): H 8.360 8.360 8.081 0.279 RESID 153 (I): N 122.730 122.730 118.498 4.232 RESID 153 (I): HA 4.390 4.390 4.669 -0.279 RESID 153 (I): C 174.354 174.354 175.003 -0.649 RESID 153 (I): CA 58.720 58.720 59.480 -0.760 RESID 153 (I): CB 38.890 38.890 38.010 0.880 RESID 153 (I): H 8.030 8.030 8.262 -0.232 N HA C CA CB H RESID 42 (L): -2.015 -0.099 1.357 0.483 1.385 0.065 RESID 43 (R): -4.184 -0.115 1.639 4.039 -0.248 0.048 RESID 45 (M): 3.559 -0.156 ----- -0.995 -2.065 0.484 RESID 46 (Q): 2.125 0.128 ----- -2.056 0.632 0.056 RESID 47 (A): 0.685 -0.043 -0.426 -0.425 0.874 0.642 RESID 48 (K): 0.159 -0.204 ----- 0.048 -0.364 0.547 RESID 49 (V): 0.430 0.422 ----- -2.931 0.556 0.564 RESID 50 (E): 1.525 0.249 -0.612 -2.175 1.603 0.550 RESID 51 (K): 4.071 -0.182 -1.420 -0.763 -4.001 0.277 RESID 52 (E): 1.734 0.162 -2.491 -1.183 1.296 -0.056 RESID 53 (M): 3.978 -0.083 -1.240 -2.729 1.064 0.543 RESID 54 (G): 4.358 ----- 0.535 0.948 ----- 0.646 RESID 55 (A): 1.260 -0.440 0.550 1.157 -0.497 0.318 RESID 56 (V): 1.325 0.383 1.670 -2.698 1.325 0.253 RESID 57 (Q): 8.040 0.098 -1.245 -1.957 1.652 0.168 RESID 58 (D): 2.366 -0.688 -0.401 -1.388 -1.674 0.445 RESID 59 (S): 1.564 0.088 -0.869 -2.562 -0.110 -0.256 RESID 60 (S): 2.320 -0.144 -0.453 1.273 1.228 0.372 RESID 61 (S): 0.048 0.294 -1.533 -2.310 0.515 -0.206 RESID 62 (T): -0.933 0.231 -1.380 -3.478 1.137 -0.110 RESID 63 (S): -0.378 0.261 -0.677 -2.735 1.082 0.728 RESID 64 (A): 3.425 0.124 -0.140 -1.930 0.932 0.762 RESID 65 (T): 0.522 0.122 0.081 -2.824 1.403 0.533 RESID 66 (Q): 1.946 -0.310 0.124 0.200 -1.164 0.975 RESID 67 (A): 0.044 -0.298 -0.430 -0.237 -0.182 0.031 RESID 68 (E): 0.202 -0.026 ----- -0.896 0.725 -0.001 RESID 69 (K): 0.721 0.031 -0.516 -0.652 0.498 0.033 RESID 70 (E): 1.550 -0.044 0.009 -0.451 -0.006 0.393 RESID 71 (E): 3.255 -0.117 0.148 0.746 -0.118 0.167 RESID 72 (V): 0.260 -0.366 1.837 -1.271 0.586 -0.071 RESID 73 (D): 5.590 -0.423 0.900 1.186 -0.584 -0.063 RESID 74 (S): 1.004 -0.342 -1.402 1.928 -0.299 0.765 RESID 75 (R): -2.065 0.153 0.083 1.138 0.943 -0.241 RESID 76 (S): -1.331 0.696 -0.207 0.921 -0.352 -0.127 RESID 77 (I): -1.547 0.172 0.208 -1.022 -0.225 0.403 RESID 78 (Y): -2.744 0.424 -0.348 -0.996 0.561 -0.026 RESID 79 (V): -1.294 0.117 -1.207 -1.196 1.621 0.562 RESID 80 (G): -0.497 ----- -0.204 0.673 ----- 0.551 RESID 81 (N): 1.005 -0.106 -1.124 -0.865 -0.405 -0.940 RESID 82 (V): 0.499 -0.486 1.356 -0.489 -0.727 -0.322 RESID 83 (D): 8.871 1.180 ----- 1.121 3.289 0.527 RESID 84 (Y): 5.570 0.083 1.912 -0.166 -0.919 -0.059 RESID 85 (A): 0.791 -0.046 1.763 1.326 1.226 1.603 RESID 86 (C): -1.661 0.078 0.562 1.030 -1.878 0.219 RESID 87 (T): -2.998 0.096 0.165 -0.050 -0.014 -1.113 RESID 88 (P): ----- -0.111 ----- 0.334 -0.582 ----- RESID 89 (E): -1.123 0.014 -0.093 0.390 -0.328 -0.232 RESID 90 (E): 2.991 -0.083 1.085 0.293 1.717 -0.007 RESID 91 (V): -0.461 0.129 -0.132 1.281 -0.397 0.560 RESID 92 (Q): 0.863 -0.300 -0.507 1.809 -0.520 0.469 RESID 93 (Q): -1.196 -0.091 0.767 0.950 0.070 0.300 RESID 94 (H): 0.531 -0.316 -1.290 0.351 1.954 0.348 RESID 95 (F): ----- -0.311 ----- 1.615 3.110 ----- RESID 96 (Q): 0.809 -0.244 -1.166 0.305 -0.343 0.149 RESID 97 (S): -1.206 0.018 0.957 -1.210 -1.023 0.491 RESID 98 (C): 1.275 -0.578 -0.646 1.118 -1.417 0.590 RESID 99 (G): -2.063 ----- -2.116 0.023 ----- -0.818 RESID 100 (T): 0.294 0.441 1.660 1.505 -0.623 1.992 RESID 101 (V): 8.081 -0.579 0.637 3.281 -1.811 1.247 RESID 102 (N): -0.783 -0.230 -0.038 -0.745 0.251 0.105 RESID 103 (R): -2.697 -0.325 -0.229 1.125 -0.423 -0.479 RESID 104 (V): 3.180 -0.524 -0.131 0.520 -1.383 0.133 RESID 105 (T): -1.244 -0.096 1.083 -0.088 0.278 1.138 RESID 106 (I): 1.429 -0.905 1.464 2.292 -3.509 0.675 RESID 107 (L): 0.498 -0.514 1.791 0.393 -5.105 -0.993 RESID 108 (T): 0.221 0.614 1.407 -3.094 3.028 0.497 RESID 109 (D): -5.719 -0.003 2.689 -2.386 -0.326 0.119 RESID 110 (K): ----- -0.492 ----- 2.133 -0.976 ----- RESID 111 (F): -0.623 -0.013 -0.045 -1.373 -1.557 -0.829 RESID 112 (G): 0.902 ----- 0.240 0.469 ----- 0.072 RESID 113 (Q): 1.809 -0.161 0.174 0.452 -1.306 -0.446 RESID 114 (P): ----- 0.085 ----- -0.076 0.903 ----- RESID 115 (K): -5.200 0.434 -0.881 -0.538 1.478 0.258 RESID 116 (G): 2.363 ----- -1.638 0.963 ----- 0.820 RESID 117 (F): -6.421 1.261 -1.293 -3.350 6.356 0.048 RESID 118 (A): -5.288 -0.209 0.188 -0.518 0.163 1.268 RESID 119 (Y): 2.310 0.502 2.417 -1.540 -0.326 1.035 RESID 120 (V): 3.744 -1.012 -2.542 1.896 -1.581 0.050 RESID 121 (E): 5.640 -0.459 0.894 0.220 -0.870 -0.444 RESID 122 (F): 7.581 0.377 1.001 0.523 -0.791 0.651 RESID 123 (V): -0.764 -0.223 0.608 1.690 1.707 1.383 RESID 124 (E): -1.464 0.164 -0.710 -0.973 0.206 0.892 RESID 125 (I): -3.113 0.038 1.092 -0.540 0.401 0.097 RESID 126 (D): -1.316 -0.008 -1.145 -1.672 -0.677 -0.096 RESID 127 (A): -2.137 -0.304 -0.599 -0.347 1.581 -0.845 RESID 128 (V): -2.475 -0.516 -0.321 1.473 -0.023 -0.183 RESID 129 (Q): -4.653 -0.013 0.390 -1.012 -0.493 -1.141 RESID 130 (N): -1.784 -0.073 0.304 -0.260 -0.736 -0.780 RESID 131 (A): 1.303 0.152 1.026 0.768 0.596 0.857 RESID 132 (L): 1.930 -0.280 2.446 0.965 -1.012 0.037 RESID 133 (L): -2.315 0.020 0.627 -0.827 -2.813 0.087 RESID 134 (L): -1.748 0.016 2.813 0.089 2.638 -0.318 RESID 135 (N): 0.670 -0.471 0.075 3.127 -1.688 -1.135 RESID 136 (E): -2.637 -0.352 -0.367 1.928 0.750 0.188 RESID 137 (T): -10.502 -0.003 -0.804 -1.407 0.213 -0.674 RESID 138 (E): -2.529 0.061 1.215 -0.414 -0.445 0.021 RESID 139 (L): -1.109 -0.176 0.865 -0.422 -0.328 -0.426 RESID 140 (H): 8.459 0.429 1.780 -1.144 -0.552 1.128 RESID 141 (G): 0.067 ----- -0.510 0.678 ----- 0.894 RESID 142 (R): -1.182 -0.090 -0.235 0.167 1.125 -0.858 RESID 143 (Q): -0.044 -0.171 1.080 0.338 -0.452 0.007 RESID 144 (L): 7.765 -0.498 1.092 2.242 0.266 0.891 RESID 145 (K): -0.230 0.315 2.241 -1.307 -1.155 -1.164 RESID 146 (V): -3.313 -0.242 -1.042 0.625 1.782 0.280 RESID 147 (S): -2.512 -0.015 -0.864 0.551 -0.605 0.087 RESID 148 (A): -2.023 0.216 -0.505 0.184 -0.424 0.268 RESID 149 (K): -3.074 -0.217 0.493 3.415 1.429 -0.333 RESID 150 (R): -3.695 -0.044 -0.515 0.523 2.333 0.683 RESID 151 (T): -3.710 0.032 0.245 -0.904 -0.126 -0.026 RESID 152 (N): -2.005 -0.120 0.022 0.787 -1.401 0.279 RESID 153 (I): 4.232 -0.279 -0.649 -0.760 0.880 -0.232 DATA CS_STAT_INFO N RMS: 3.263 ppm Count: 108 Average Difference: -0.287 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 117 Average Difference: 0.049 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 102 Average Difference: -0.139 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 112 Average Difference: 0.064 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 106 Average Difference: -0.057 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 108 Average Difference: -0.176 +/- 0.601 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 121.053 2.372 RESID 41 (A): HA 4.053 4.053 4.896 -0.843 RESID 41 (A): C 177.959 177.959 175.889 2.070 RESID 41 (A): CA 52.695 52.695 51.526 1.169 RESID 41 (A): CB 18.996 18.996 21.653 -2.657 RESID 41 (A): H 7.929 7.929 8.233 -0.304 RESID 42 (L): N 120.311 120.311 122.285 -1.974 RESID 42 (L): HA 4.319 4.319 4.379 -0.060 RESID 42 (L): C 177.579 177.579 176.057 1.522 RESID 42 (L): CA 55.743 55.743 55.264 0.479 RESID 42 (L): CB 41.950 41.950 40.881 1.069 RESID 42 (L): H 8.136 8.136 8.631 -0.495 RESID 43 (R): N 121.516 121.516 124.624 -3.108 RESID 43 (R): HA 4.343 4.343 4.622 -0.279 RESID 43 (R): C 177.096 177.096 176.267 0.829 RESID 43 (R): CA 59.676 59.676 55.161 4.515 RESID 43 (R): CB 32.908 32.908 33.255 -0.347 RESID 43 (R): H 8.050 8.050 7.910 0.140 RESID 45 (M): N 119.460 119.460 114.599 4.861 RESID 45 (M): HA 4.338 4.338 4.630 -0.292 RESID 45 (M): CA 56.060 56.060 56.208 -0.147 RESID 45 (M): CB 29.770 29.770 32.178 -2.408 RESID 45 (M): H 8.480 8.480 7.775 0.705 RESID 46 (Q): N 122.270 122.270 120.547 1.723 RESID 46 (Q): HA 4.330 4.330 4.097 0.233 RESID 46 (Q): CA 55.898 55.898 58.184 -2.286 RESID 46 (Q): CB 28.840 28.840 28.214 0.626 RESID 46 (Q): H 8.430 8.430 8.064 0.366 RESID 47 (A): N 122.720 122.720 121.961 0.759 RESID 47 (A): HA 4.226 4.226 4.277 -0.051 RESID 47 (A): C 177.804 177.804 178.322 -0.518 RESID 47 (A): CA 53.096 53.096 53.278 -0.182 RESID 47 (A): CB 19.380 19.380 18.598 0.782 RESID 47 (A): H 8.280 8.280 7.900 0.380 RESID 48 (K): N 119.580 119.580 118.951 0.629 RESID 48 (K): HA 4.012 4.012 4.193 -0.181 RESID 48 (K): CA 57.290 57.290 56.884 0.406 RESID 48 (K): CB 32.085 32.085 32.208 -0.123 RESID 48 (K): H 8.080 8.080 7.818 0.262 RESID 49 (V): N 121.030 121.030 120.260 0.770 RESID 49 (V): HA 4.070 4.070 3.694 0.376 RESID 49 (V): CA 62.291 62.291 65.212 -2.921 RESID 49 (V): CB 32.550 32.550 31.984 0.566 RESID 49 (V): H 8.090 8.090 7.528 0.562 RESID 50 (E): N 118.970 118.970 118.097 0.873 RESID 50 (E): HA 4.305 4.305 4.056 0.249 RESID 50 (E): C 176.820 176.820 177.812 -0.992 RESID 50 (E): CA 56.334 56.334 58.745 -2.411 RESID 50 (E): CB 31.026 31.026 29.568 1.458 RESID 50 (E): H 8.250 8.250 7.803 0.447 RESID 51 (K): N 121.840 121.840 118.297 3.543 RESID 51 (K): HA 4.192 4.192 4.325 -0.133 RESID 51 (K): C 177.652 177.652 178.105 -0.453 RESID 51 (K): CA 57.012 57.012 58.130 -1.118 RESID 51 (K): CB 29.520 29.520 33.654 -4.134 RESID 51 (K): H 8.010 8.010 7.858 0.152 RESID 52 (E): N 121.184 121.184 118.972 2.212 RESID 52 (E): HA 4.296 4.296 4.261 0.035 RESID 52 (E): C 176.384 176.384 178.541 -2.157 RESID 52 (E): CA 57.415 57.415 56.556 0.859 RESID 52 (E): CB 30.386 30.386 28.482 1.905 RESID 52 (E): H 8.285 8.285 8.242 0.043 RESID 53 (M): N 121.967 121.967 118.260 3.707 RESID 53 (M): HA 4.273 4.273 4.336 -0.063 RESID 53 (M): C 176.401 176.401 177.506 -1.105 RESID 53 (M): CA 55.186 55.186 58.268 -3.082 RESID 53 (M): CB 33.173 33.173 31.801 1.372 RESID 53 (M): H 8.255 8.255 7.591 0.664 RESID 54 (G): N 110.280 110.280 106.002 4.278 RESID 54 (G): C 174.176 174.176 173.973 0.203 RESID 54 (G): CA 45.520 45.520 44.876 0.644 RESID 54 (G): H 8.500 8.500 8.083 0.417 RESID 55 (A): N 123.420 123.420 123.958 -0.538 RESID 55 (A): HA 4.363 4.363 4.800 -0.437 RESID 55 (A): C 177.558 177.558 177.377 0.181 RESID 55 (A): CA 52.550 52.550 51.298 1.252 RESID 55 (A): CB 19.250 19.250 19.200 0.050 RESID 55 (A): H 7.940 7.940 7.701 0.239 RESID 56 (V): N 119.580 119.580 117.224 2.356 RESID 56 (V): HA 4.126 4.126 3.673 0.453 RESID 56 (V): C 178.069 178.069 176.681 1.388 RESID 56 (V): CA 62.470 62.470 65.170 -2.700 RESID 56 (V): CB 32.890 32.890 31.913 0.977 RESID 56 (V): H 8.080 8.080 7.787 0.293 RESID 57 (Q): N 124.180 124.180 116.060 8.120 RESID 57 (Q): HA 4.285 4.285 4.133 0.152 RESID 57 (Q): C 175.606 175.606 176.293 -0.687 RESID 57 (Q): CA 56.080 56.080 57.622 -1.542 RESID 57 (Q): CB 29.890 29.890 28.201 1.689 RESID 57 (Q): H 8.450 8.450 8.229 0.221 RESID 58 (D): N 122.320 122.320 118.418 3.902 RESID 58 (D): HA 4.140 4.140 4.775 -0.635 RESID 58 (D): C 176.480 176.480 177.056 -0.576 RESID 58 (D): CA 54.240 54.240 55.151 -0.911 RESID 58 (D): CB 41.380 41.380 42.826 -1.446 RESID 58 (D): H 8.420 8.420 7.794 0.626 RESID 59 (S): N 117.270 117.270 115.362 1.908 RESID 59 (S): HA 4.480 4.480 4.549 -0.069 RESID 59 (S): C 174.918 174.918 175.055 -0.137 RESID 59 (S): CA 58.690 58.690 60.268 -1.578 RESID 59 (S): CB 63.700 63.700 64.429 -0.729 RESID 59 (S): H 8.430 8.430 8.266 0.164 RESID 60 (S): N 117.890 117.890 115.886 2.004 RESID 60 (S): HA 4.460 4.460 4.433 0.027 RESID 60 (S): C 174.868 174.868 174.297 0.571 RESID 60 (S): CA 59.070 59.070 58.453 0.617 RESID 60 (S): CB 63.800 63.800 62.692 1.108 RESID 60 (S): H 8.450 8.450 8.304 0.146 RESID 61 (S): N 117.500 117.500 116.438 1.062 RESID 61 (S): HA 4.627 4.627 4.444 0.183 RESID 61 (S): C 174.819 174.819 176.527 -1.708 RESID 61 (S): CA 58.760 58.760 60.989 -2.229 RESID 61 (S): CB 63.670 63.670 63.518 0.152 RESID 61 (S): H 8.280 8.280 7.303 0.977 RESID 62 (T): N 115.660 115.660 117.475 -1.815 RESID 62 (T): HA 4.382 4.382 4.106 0.276 RESID 62 (T): C 174.830 174.830 176.453 -1.623 RESID 62 (T): CA 62.000 62.000 65.719 -3.719 RESID 62 (T): CB 69.680 69.680 68.446 1.234 RESID 62 (T): H 8.160 8.160 7.933 0.227 RESID 63 (S): N 118.100 118.100 117.770 0.330 RESID 63 (S): HA 4.453 4.453 4.131 0.322 RESID 63 (S): C 174.634 174.634 175.441 -0.807 RESID 63 (S): CA 58.590 58.590 61.204 -2.614 RESID 63 (S): CB 63.580 63.580 62.941 0.639 RESID 63 (S): H 8.290 8.290 7.794 0.496 RESID 64 (A): N 126.120 126.120 123.268 2.852 RESID 64 (A): HA 4.407 4.407 4.159 0.248 RESID 64 (A): C 178.376 178.376 178.513 -0.137 RESID 64 (A): CA 53.110 53.110 54.863 -1.753 RESID 64 (A): CB 19.350 19.350 18.514 0.836 RESID 64 (A): H 8.300 8.300 8.209 0.091 RESID 65 (T): N 112.880 112.880 112.182 0.698 RESID 65 (T): HA 4.288 4.288 4.204 0.084 RESID 65 (T): C 175.222 175.222 174.834 0.388 RESID 65 (T): CA 62.200 62.200 65.161 -2.961 RESID 65 (T): CB 70.040 70.040 68.606 1.434 RESID 65 (T): H 8.200 8.200 7.701 0.499 RESID 66 (Q): N 122.291 122.291 119.906 2.385 RESID 66 (Q): HA 4.100 4.100 4.406 -0.306 RESID 66 (Q): C 176.660 176.660 176.026 0.634 RESID 66 (Q): CA 57.275 57.275 57.471 -0.196 RESID 66 (Q): CB 28.326 28.326 29.869 -1.543 RESID 66 (Q): H 8.418 8.418 7.383 1.035 RESID 67 (A): N 122.730 122.730 121.742 0.988 RESID 67 (A): HA 4.052 4.052 4.338 -0.286 RESID 67 (A): C 179.462 179.462 179.432 0.030 RESID 67 (A): CA 54.071 54.071 54.233 -0.162 RESID 67 (A): CB 18.405 18.405 18.816 -0.411 RESID 67 (A): H 8.284 8.284 8.280 0.004 RESID 68 (E): N 119.592 119.592 119.402 0.190 RESID 68 (E): HA 4.079 4.079 4.088 -0.010 RESID 68 (E): CA 57.847 57.847 58.689 -0.842 RESID 68 (E): CB 29.997 29.997 29.178 0.819 RESID 68 (E): H 8.078 8.078 7.796 0.282 RESID 69 (K): N 121.015 121.015 120.236 0.779 RESID 69 (K): HA 4.004 4.004 4.012 -0.008 RESID 69 (K): C 177.871 177.871 178.417 -0.546 RESID 69 (K): CA 58.544 58.544 59.042 -0.499 RESID 69 (K): CB 32.503 32.503 32.008 0.494 RESID 69 (K): H 8.090 8.090 8.102 -0.012 RESID 70 (E): N 118.996 118.996 115.962 3.034 RESID 70 (E): HA 4.029 4.029 4.095 -0.066 RESID 70 (E): C 178.364 178.364 177.405 0.959 RESID 70 (E): CA 58.669 58.669 58.930 -0.261 RESID 70 (E): CB 29.550 29.550 29.613 -0.062 RESID 70 (E): H 8.251 8.251 7.822 0.429 RESID 71 (E): N 121.851 121.851 117.509 4.342 RESID 71 (E): HA 4.020 4.020 4.244 -0.224 RESID 71 (E): C 178.705 178.705 178.998 -0.293 RESID 71 (E): CA 59.365 59.365 58.196 1.169 RESID 71 (E): CB 29.411 29.411 30.044 -0.633 RESID 71 (E): H 8.005 8.005 7.837 0.168 RESID 72 (V): N 120.572 120.572 121.614 -1.042 RESID 72 (V): HA 3.659 3.659 3.947 -0.288 RESID 72 (V): C 179.869 179.869 177.720 2.149 RESID 72 (V): CA 65.318 65.318 66.459 -1.141 RESID 72 (V): CB 32.241 32.241 31.558 0.683 RESID 72 (V): H 7.844 7.844 8.031 -0.187 RESID 73 (D): N 123.749 123.749 116.824 6.925 RESID 73 (D): HA 4.107 4.107 4.477 -0.370 RESID 73 (D): C 178.853 178.853 177.657 1.196 RESID 73 (D): CA 57.833 57.833 56.487 1.346 RESID 73 (D): CB 39.721 39.721 40.209 -0.488 RESID 73 (D): H 8.602 8.602 8.683 -0.081 RESID 74 (S): N 115.484 115.484 114.286 1.198 RESID 74 (S): HA 4.308 4.308 4.681 -0.373 RESID 74 (S): C 173.357 173.357 174.484 -1.127 RESID 74 (S): CA 61.037 61.037 57.830 3.207 RESID 74 (S): CB 63.406 63.406 63.645 -0.239 RESID 74 (S): H 8.098 8.098 7.597 0.501 RESID 75 (R): N 118.929 118.929 121.690 -2.761 RESID 75 (R): HA 4.698 4.698 4.583 0.115 RESID 75 (R): C 174.593 174.593 174.715 -0.122 RESID 75 (R): CA 55.882 55.882 54.728 1.154 RESID 75 (R): CB 30.665 30.665 29.871 0.794 RESID 75 (R): H 7.295 7.295 7.712 -0.417 RESID 76 (S): N 112.430 112.430 114.176 -1.746 RESID 76 (S): HA 6.060 6.060 5.385 0.675 RESID 76 (S): C 172.876 172.876 173.081 -0.205 RESID 76 (S): CA 57.140 57.140 56.147 0.993 RESID 76 (S): CB 66.790 66.790 67.201 -0.411 RESID 76 (S): H 7.480 7.480 7.512 -0.032 RESID 77 (I): N 113.480 113.480 115.144 -1.664 RESID 77 (I): HA 5.040 5.040 4.960 0.080 RESID 77 (I): C 173.901 173.901 173.751 0.150 RESID 77 (I): CA 59.300 59.300 60.364 -1.064 RESID 77 (I): CB 41.100 41.100 41.501 -0.401 RESID 77 (I): H 8.910 8.910 8.671 0.239 RESID 78 (Y): N 123.410 123.410 126.566 -3.156 RESID 78 (Y): HA 5.288 5.288 4.878 0.410 RESID 78 (Y): C 173.904 173.904 174.223 -0.319 RESID 78 (Y): CA 56.100 56.100 56.970 -0.870 RESID 78 (Y): CB 41.270 41.270 40.571 0.699 RESID 78 (Y): H 9.200 9.200 9.269 -0.069 RESID 79 (V): N 127.570 127.570 129.054 -1.484 RESID 79 (V): HA 4.903 4.903 4.594 0.309 RESID 79 (V): C 174.037 174.037 175.121 -1.084 RESID 79 (V): CA 60.220 60.220 61.523 -1.303 RESID 79 (V): CB 33.800 33.800 32.084 1.716 RESID 79 (V): H 9.020 9.020 8.700 0.320 RESID 80 (G): N 112.870 112.870 113.496 -0.626 RESID 80 (G): C 173.042 173.042 173.303 -0.261 RESID 80 (G): CA 43.730 43.730 42.891 0.839 RESID 80 (G): H 9.660 9.660 9.189 0.471 RESID 81 (N): N 116.490 116.490 115.520 0.970 RESID 81 (N): HA 4.187 4.187 4.369 -0.182 RESID 81 (N): C 173.561 173.561 174.487 -0.926 RESID 81 (N): CA 53.290 53.290 54.160 -0.870 RESID 81 (N): CB 37.640 37.640 38.071 -0.430 RESID 81 (N): H 7.910 7.910 9.084 -1.174 RESID 82 (V): N 116.730 116.730 115.796 0.934 RESID 82 (V): HA 3.415 3.415 3.957 -0.542 RESID 82 (V): C 176.957 176.957 175.368 1.589 RESID 82 (V): CA 61.610 61.610 61.790 -0.180 RESID 82 (V): CB 31.660 31.660 32.193 -0.533 RESID 82 (V): H 7.340 7.340 7.724 -0.384 RESID 83 (D): N 130.560 130.560 121.966 8.594 RESID 83 (D): HA 5.600 5.600 4.424 1.176 RESID 83 (D): CA 55.780 55.780 54.045 1.735 RESID 83 (D): CB 44.330 44.330 42.278 2.052 RESID 83 (D): H 8.870 8.870 8.502 0.368 RESID 84 (Y): N 125.410 125.410 121.636 3.774 RESID 84 (Y): HA 4.389 4.389 4.273 0.116 RESID 84 (Y): C 176.793 176.793 174.687 2.106 RESID 84 (Y): CA 58.920 58.920 58.469 0.451 RESID 84 (Y): CB 37.110 37.110 37.469 -0.359 RESID 84 (Y): H 8.160 8.160 8.181 -0.021 RESID 85 (A): N 120.500 120.500 118.802 1.698 RESID 85 (A): HA 4.258 4.258 4.340 -0.082 RESID 85 (A): C 178.380 178.380 177.135 1.245 RESID 85 (A): CA 52.010 52.010 51.032 0.977 RESID 85 (A): CB 19.060 19.060 19.098 -0.038 RESID 85 (A): H 8.770 8.770 8.030 0.740 RESID 86 (C): N 117.350 117.350 118.933 -1.583 RESID 86 (C): HA 4.340 4.340 4.312 0.028 RESID 86 (C): C 174.871 174.871 175.248 -0.377 RESID 86 (C): CA 60.640 60.640 58.814 1.826 RESID 86 (C): CB 27.700 27.700 28.664 -0.964 RESID 86 (C): H 7.610 7.610 7.362 0.248 RESID 87 (T): N 114.580 114.580 118.365 -3.785 RESID 87 (T): HA 4.811 4.811 4.719 0.092 RESID 87 (T): C 174.044 174.044 173.785 0.259 RESID 87 (T): CA 58.900 58.900 59.293 -0.393 RESID 87 (T): CB 68.920 68.920 69.024 -0.104 RESID 87 (T): H 8.170 8.170 9.306 -1.136 RESID 88 (P): HA 3.990 3.990 4.107 -0.117 RESID 88 (P): CA 65.876 65.876 65.681 0.195 RESID 88 (P): CB 31.403 31.403 31.843 -0.440 RESID 89 (E): N 116.830 116.830 119.264 -2.434 RESID 89 (E): HA 4.014 4.014 4.051 -0.037 RESID 89 (E): C 178.625 178.625 178.769 -0.144 RESID 89 (E): CA 60.750 60.750 60.491 0.259 RESID 89 (E): CB 28.880 28.880 28.574 0.306 RESID 89 (E): H 8.730 8.730 8.823 -0.093 RESID 90 (E): N 121.420 121.420 117.770 3.650 RESID 90 (E): HA 4.007 4.007 4.022 -0.015 RESID 90 (E): C 179.643 179.643 178.143 1.500 RESID 90 (E): CA 59.460 59.460 59.242 0.218 RESID 90 (E): CB 31.050 31.050 28.801 2.249 RESID 90 (E): H 7.910 7.910 8.813 -0.903 RESID 91 (V): N 119.490 119.490 119.370 0.120 RESID 91 (V): HA 3.583 3.583 3.386 0.197 RESID 91 (V): C 177.513 177.513 177.498 0.015 RESID 91 (V): CA 66.740 66.740 65.343 1.397 RESID 91 (V): CB 31.280 31.280 31.597 -0.317 RESID 91 (V): H 7.580 7.580 6.951 0.629 RESID 92 (Q): N 119.870 119.870 119.126 0.744 RESID 92 (Q): HA 3.696 3.696 4.011 -0.315 RESID 92 (Q): C 177.791 177.791 178.321 -0.530 RESID 92 (Q): CA 60.560 60.560 58.682 1.878 RESID 92 (Q): CB 27.620 27.620 28.095 -0.474 RESID 92 (Q): H 8.750 8.750 8.176 0.574 RESID 93 (Q): N 116.050 116.050 117.587 -1.537 RESID 93 (Q): HA 4.005 4.005 4.063 -0.058 RESID 93 (Q): C 177.995 177.995 177.951 0.044 RESID 93 (Q): CA 58.650 58.650 57.860 0.790 RESID 93 (Q): CB 28.290 28.290 28.163 0.128 RESID 93 (Q): H 8.370 8.370 8.332 0.038 RESID 94 (H): N 119.340 119.340 119.112 0.228 RESID 94 (H): HA 4.046 4.046 4.314 -0.268 RESID 94 (H): C 176.123 176.123 177.642 -1.519 RESID 94 (H): CA 59.600 59.600 59.772 -0.172 RESID 94 (H): CB 32.070 32.070 30.088 1.982 RESID 94 (H): H 7.720 7.720 7.502 0.218 RESID 95 (F): HA 4.550 4.550 4.643 -0.093 RESID 95 (F): CA 58.862 58.862 57.519 1.343 RESID 95 (F): CB 40.836 40.836 37.621 3.215 RESID 96 (Q): N 120.730 120.730 120.039 0.691 RESID 96 (Q): HA 4.162 4.162 4.332 -0.170 RESID 96 (Q): C 176.205 176.205 177.565 -1.360 RESID 96 (Q): CA 58.720 58.720 58.474 0.246 RESID 96 (Q): CB 27.910 27.910 27.952 -0.042 RESID 96 (Q): H 7.800 7.800 7.650 0.150 RESID 97 (S): N 113.500 113.500 113.770 -0.270 RESID 97 (S): HA 4.318 4.318 4.256 0.062 RESID 97 (S): C 175.901 175.901 175.469 0.432 RESID 97 (S): CA 59.720 59.720 60.612 -0.892 RESID 97 (S): CB 62.380 62.380 63.498 -1.118 RESID 97 (S): H 8.380 8.380 7.818 0.562 RESID 98 (C): N 119.480 119.480 117.344 2.136 RESID 98 (C): HA 4.076 4.076 4.621 -0.545 RESID 98 (C): C 173.946 173.946 174.316 -0.370 RESID 98 (C): CA 61.130 61.130 59.885 1.245 RESID 98 (C): CB 28.890 28.890 30.717 -1.827 RESID 98 (C): H 8.180 8.180 7.582 0.598 RESID 99 (G): N 104.740 104.740 106.506 -1.766 RESID 99 (G): C 170.284 170.284 172.147 -1.863 RESID 99 (G): CA 44.340 44.340 44.432 -0.092 RESID 99 (G): H 7.370 7.370 7.862 -0.492 RESID 100 (T): N 118.030 118.030 117.837 0.193 RESID 100 (T): HA 4.276 4.276 4.011 0.265 RESID 100 (T): C 175.012 175.012 173.726 1.286 RESID 100 (T): CA 63.640 63.640 62.485 1.155 RESID 100 (T): CB 68.070 68.070 68.827 -0.757 RESID 100 (T): H 10.040 10.040 7.897 2.143 RESID 101 (V): N 130.480 130.480 122.496 7.984 RESID 101 (V): HA 3.740 3.740 4.210 -0.470 RESID 101 (V): C 175.150 175.150 174.469 0.681 RESID 101 (V): CA 63.410 63.410 60.190 3.220 RESID 101 (V): CB 32.480 32.480 33.923 -1.443 RESID 101 (V): H 9.160 9.160 7.961 1.199 RESID 102 (N): N 127.580 127.580 128.833 -1.253 RESID 102 (N): HA 4.781 4.781 4.866 -0.085 RESID 102 (N): C 174.958 174.958 174.508 0.450 RESID 102 (N): CA 53.820 53.820 54.084 -0.264 RESID 102 (N): CB 40.800 40.800 40.762 0.038 RESID 102 (N): H 9.510 9.510 9.455 0.055 RESID 103 (R): N 115.420 115.420 116.558 -1.138 RESID 103 (R): HA 4.424 4.424 4.716 -0.292 RESID 103 (R): C 173.481 173.481 173.659 -0.178 RESID 103 (R): CA 56.220 56.220 55.681 0.539 RESID 103 (R): CB 33.790 33.790 34.797 -1.007 RESID 103 (R): H 7.460 7.460 7.781 -0.321 RESID 104 (V): N 125.340 125.340 121.220 4.120 RESID 104 (V): HA 4.623 4.623 5.144 -0.521 RESID 104 (V): C 174.574 174.574 174.429 0.145 RESID 104 (V): CA 61.340 61.340 60.717 0.623 RESID 104 (V): CB 34.240 34.240 35.685 -1.445 RESID 104 (V): H 8.680 8.680 8.502 0.178 RESID 105 (T): N 123.560 123.560 124.346 -0.786 RESID 105 (T): HA 4.505 4.505 4.602 -0.097 RESID 105 (T): C 173.548 173.548 172.481 1.067 RESID 105 (T): CA 61.250 61.250 61.285 -0.035 RESID 105 (T): CB 70.950 70.950 71.255 -0.306 RESID 105 (T): H 8.950 8.950 7.583 1.367 RESID 106 (I): N 128.490 128.490 126.955 1.535 RESID 106 (I): HA 4.113 4.113 4.926 -0.813 RESID 106 (I): C 175.683 175.683 174.148 1.535 RESID 106 (I): CA 61.250 61.250 59.302 1.948 RESID 106 (I): CB 37.080 37.080 40.516 -3.436 RESID 106 (I): H 9.090 9.090 8.467 0.623 RESID 107 (L): N 129.960 129.960 130.700 -0.740 RESID 107 (L): HA 4.371 4.371 4.937 -0.566 RESID 107 (L): C 176.597 176.597 174.932 1.665 RESID 107 (L): CA 54.764 54.764 53.867 0.897 RESID 107 (L): CB 41.380 41.380 45.814 -4.434 RESID 107 (L): H 8.100 8.100 9.360 -1.260 RESID 108 (T): N 120.520 120.520 120.507 0.013 RESID 108 (T): HA 5.052 5.052 4.434 0.618 RESID 108 (T): C 174.742 174.742 173.348 1.394 RESID 108 (T): CA 59.150 59.150 61.977 -2.827 RESID 108 (T): CB 72.610 72.610 69.277 3.333 RESID 108 (T): H 8.770 8.770 8.390 0.380 RESID 109 (D): N 120.490 120.490 126.265 -5.775 RESID 109 (D): HA 4.699 4.699 4.653 0.046 RESID 109 (D): C 178.486 178.486 175.563 2.923 RESID 109 (D): CA 52.180 52.180 54.664 -2.484 RESID 109 (D): CB 41.900 41.900 42.044 -0.144 RESID 109 (D): H 8.780 8.780 8.646 0.134 RESID 110 (K): HA 4.046 4.046 4.569 -0.523 RESID 110 (K): CA 58.126 58.126 55.953 2.173 RESID 110 (K): CB 31.111 31.111 32.282 -1.171 RESID 111 (F): N 119.280 119.280 119.505 -0.225 RESID 111 (F): HA 4.739 4.739 4.834 -0.095 RESID 111 (F): C 176.204 176.204 176.127 0.077 RESID 111 (F): CA 57.000 57.000 57.646 -0.646 RESID 111 (F): CB 38.870 38.870 40.588 -1.718 RESID 111 (F): H 8.140 8.140 9.154 -1.014 RESID 112 (G): N 108.500 108.500 107.806 0.694 RESID 112 (G): C 174.044 174.044 173.830 0.214 RESID 112 (G): CA 45.310 45.310 44.866 0.444 RESID 112 (G): H 8.160 8.160 8.036 0.124 RESID 113 (Q): N 121.800 121.800 120.203 1.597 RESID 113 (Q): HA 4.657 4.657 4.768 -0.111 RESID 113 (Q): C 173.975 173.975 173.738 0.237 RESID 113 (Q): CA 52.860 52.860 52.543 0.317 RESID 113 (Q): CB 28.210 28.210 29.399 -1.189 RESID 113 (Q): H 8.550 8.550 8.811 -0.261 RESID 114 (P): HA 4.375 4.375 4.301 0.074 RESID 114 (P): CA 63.139 63.139 63.185 -0.046 RESID 114 (P): CB 32.503 32.503 31.709 0.794 RESID 115 (K): N 118.340 118.340 123.321 -4.981 RESID 115 (K): HA 4.476 4.476 3.948 0.528 RESID 115 (K): C 176.793 176.793 177.598 -0.805 RESID 115 (K): CA 56.210 56.210 56.570 -0.360 RESID 115 (K): CB 34.450 34.450 33.084 1.366 RESID 115 (K): H 8.230 8.230 8.030 0.200 RESID 116 (G): N 108.590 108.590 105.932 2.658 RESID 116 (G): C 173.334 173.334 174.732 -1.398 RESID 116 (G): CA 45.450 45.450 44.619 0.831 RESID 116 (G): H 8.970 8.970 8.061 0.909 RESID 117 (F): N 115.720 115.720 122.068 -6.348 RESID 117 (F): HA 5.602 5.602 4.364 1.238 RESID 117 (F): C 173.203 173.203 174.708 -1.505 RESID 117 (F): CA 55.280 55.280 58.285 -3.005 RESID 117 (F): CB 44.290 44.290 37.643 6.647 RESID 117 (F): H 7.390 7.390 7.225 0.165 RESID 118 (A): N 120.800 120.800 126.682 -5.882 RESID 118 (A): HA 5.216 5.216 5.699 -0.483 RESID 118 (A): C 175.150 175.150 175.109 0.041 RESID 118 (A): CA 50.100 50.100 50.420 -0.320 RESID 118 (A): CB 23.490 23.490 23.532 -0.042 RESID 118 (A): H 9.290 9.290 8.125 1.165 RESID 119 (Y): N 116.410 116.410 114.331 2.079 RESID 119 (Y): HA 5.929 5.929 5.541 0.388 RESID 119 (Y): C 176.163 176.163 173.572 2.591 RESID 119 (Y): CA 54.730 54.730 56.361 -1.631 RESID 119 (Y): CB 40.530 40.530 40.813 -0.283 RESID 119 (Y): H 8.690 8.690 7.860 0.830 RESID 120 (V): N 122.040 122.040 118.869 3.171 RESID 120 (V): HA 4.313 4.313 5.235 -0.922 RESID 120 (V): C 172.571 172.571 175.016 -2.445 RESID 120 (V): CA 61.570 61.570 59.523 2.047 RESID 120 (V): CB 33.090 33.090 34.532 -1.442 RESID 120 (V): H 8.180 8.180 8.121 0.059 RESID 121 (E): N 127.660 127.660 122.221 5.439 RESID 121 (E): HA 4.756 4.756 5.045 -0.289 RESID 121 (E): C 175.608 175.608 174.602 1.006 RESID 121 (E): CA 54.320 54.320 54.271 0.049 RESID 121 (E): CB 32.770 32.770 33.593 -0.823 RESID 121 (E): H 8.540 8.540 8.930 -0.390 RESID 122 (F): N 127.040 127.040 120.234 6.806 RESID 122 (F): HA 5.243 5.243 5.004 0.239 RESID 122 (F): C 175.428 175.428 174.509 0.919 RESID 122 (F): CA 56.960 56.960 57.002 -0.042 RESID 122 (F): CB 41.970 41.970 42.955 -0.984 RESID 122 (F): H 9.140 9.140 8.523 0.617 RESID 123 (V): N 119.520 119.520 120.362 -0.842 RESID 123 (V): HA 3.707 3.707 3.923 -0.216 RESID 123 (V): C 176.096 176.096 176.101 -0.005 RESID 123 (V): CA 65.913 65.913 64.093 1.820 RESID 123 (V): CB 33.312 33.312 32.149 1.163 RESID 123 (V): H 8.460 8.460 7.522 0.938 RESID 124 (E): N 117.650 117.650 119.575 -1.925 RESID 124 (E): HA 4.547 4.547 4.239 0.308 RESID 124 (E): C 177.173 177.173 177.647 -0.474 RESID 124 (E): CA 55.740 55.740 56.905 -1.165 RESID 124 (E): CB 30.290 30.290 29.700 0.591 RESID 124 (E): H 8.820 8.820 7.839 0.981 RESID 125 (I): N 122.410 122.410 126.326 -3.916 RESID 125 (I): HA 3.887 3.887 3.670 0.217 RESID 125 (I): C 178.479 178.479 177.684 0.795 RESID 125 (I): CA 64.710 64.710 65.614 -0.904 RESID 125 (I): CB 38.530 38.530 37.837 0.692 RESID 125 (I): H 8.640 8.640 8.667 -0.027 RESID 126 (D): N 119.400 119.400 119.501 -0.101 RESID 126 (D): HA 4.313 4.313 4.270 0.043 RESID 126 (D): C 176.586 176.586 177.718 -1.132 RESID 126 (D): CA 56.070 56.070 57.939 -1.869 RESID 126 (D): CB 40.120 40.120 40.564 -0.444 RESID 126 (D): H 8.490 8.490 8.663 -0.173 RESID 127 (A): N 119.890 119.890 122.112 -2.222 RESID 127 (A): HA 3.807 3.807 4.020 -0.213 RESID 127 (A): C 179.181 179.181 179.471 -0.290 RESID 127 (A): CA 54.610 54.610 54.970 -0.360 RESID 127 (A): CB 20.110 20.110 18.530 1.580 RESID 127 (A): H 7.240 7.240 7.527 -0.287 RESID 128 (V): N 116.730 116.730 119.220 -2.490 RESID 128 (V): HA 3.142 3.142 3.655 -0.513 RESID 128 (V): C 176.945 176.945 177.252 -0.307 RESID 128 (V): CA 66.930 66.930 65.605 1.325 RESID 128 (V): CB 31.670 31.670 31.643 0.027 RESID 128 (V): H 7.340 7.340 7.534 -0.194 RESID 129 (Q): N 115.050 115.050 120.050 -5.000 RESID 129 (Q): HA 3.941 3.941 3.951 -0.010 RESID 129 (Q): C 178.764 178.764 178.283 0.481 RESID 129 (Q): CA 58.560 58.560 59.686 -1.126 RESID 129 (Q): CB 27.920 27.920 28.410 -0.490 RESID 129 (Q): H 7.280 7.280 8.626 -1.346 RESID 130 (N): N 116.050 116.050 118.056 -2.006 RESID 130 (N): HA 4.450 4.450 4.493 -0.043 RESID 130 (N): C 177.652 177.652 177.469 0.183 RESID 130 (N): CA 55.400 55.400 55.678 -0.278 RESID 130 (N): CB 37.370 37.370 38.005 -0.636 RESID 130 (N): H 7.000 7.000 8.007 -1.007 RESID 131 (A): N 124.180 124.180 123.421 0.759 RESID 131 (A): HA 4.288 4.288 4.139 0.149 RESID 131 (A): C 180.149 180.149 179.529 0.620 RESID 131 (A): CA 55.300 55.300 54.711 0.589 RESID 131 (A): CB 19.400 19.400 18.807 0.593 RESID 131 (A): H 8.340 8.340 7.678 0.662 RESID 132 (L): N 117.570 117.570 116.006 1.564 RESID 132 (L): HA 3.929 3.929 4.059 -0.130 RESID 132 (L): C 180.273 180.273 178.247 2.026 RESID 132 (L): CA 57.940 57.940 57.127 0.813 RESID 132 (L): CB 40.600 40.600 41.562 -0.962 RESID 132 (L): H 8.080 8.080 8.065 0.015 RESID 133 (L): N 117.250 117.250 119.349 -2.099 RESID 133 (L): HA 4.347 4.347 4.168 0.179 RESID 133 (L): C 177.652 177.652 177.332 0.320 RESID 133 (L): CA 56.130 56.130 57.413 -1.283 RESID 133 (L): CB 40.630 40.630 42.992 -2.362 RESID 133 (L): H 7.250 7.250 7.283 -0.033 RESID 134 (L): N 117.420 117.420 118.241 -0.821 RESID 134 (L): HA 4.509 4.509 4.526 -0.017 RESID 134 (L): C 177.787 177.787 175.287 2.500 RESID 134 (L): CA 54.430 54.430 54.442 -0.012 RESID 134 (L): CB 44.540 44.540 41.347 3.193 RESID 134 (L): H 8.000 8.000 8.217 -0.217 RESID 135 (N): N 120.280 120.280 122.186 -1.906 RESID 135 (N): HA 4.344 4.344 4.755 -0.411 RESID 135 (N): C 174.454 174.454 174.307 0.147 RESID 135 (N): CA 56.680 56.680 53.462 3.218 RESID 135 (N): CB 39.440 39.440 41.051 -1.611 RESID 135 (N): H 7.520 7.520 8.623 -1.103 RESID 136 (E): N 118.740 118.740 121.757 -3.017 RESID 136 (E): HA 4.015 4.015 4.276 -0.261 RESID 136 (E): C 175.964 175.964 176.203 -0.239 RESID 136 (E): CA 59.150 59.150 57.301 1.849 RESID 136 (E): CB 29.163 29.163 28.366 0.797 RESID 136 (E): H 8.660 8.660 8.504 0.156 RESID 137 (T): N 108.510 108.510 119.290 -10.780 RESID 137 (T): HA 4.508 4.508 4.528 -0.020 RESID 137 (T): C 173.064 173.064 173.988 -0.924 RESID 137 (T): CA 61.590 61.590 62.775 -1.185 RESID 137 (T): CB 71.590 71.590 71.133 0.456 RESID 137 (T): H 7.530 7.530 8.289 -0.759 RESID 138 (E): N 119.500 119.500 121.720 -2.220 RESID 138 (E): HA 4.876 4.876 4.853 0.023 RESID 138 (E): C 175.568 175.568 174.369 1.199 RESID 138 (E): CA 55.800 55.800 56.236 -0.436 RESID 138 (E): CB 31.960 31.960 32.483 -0.523 RESID 138 (E): H 8.400 8.400 8.433 -0.033 RESID 139 (L): N 124.350 124.350 125.628 -1.278 RESID 139 (L): HA 4.475 4.475 4.688 -0.213 RESID 139 (L): C 176.818 176.818 175.938 0.880 RESID 139 (L): CA 54.020 54.020 54.485 -0.465 RESID 139 (L): CB 44.650 44.650 44.532 0.118 RESID 139 (L): H 8.640 8.640 9.111 -0.471 RESID 140 (H): N 131.790 131.790 123.106 8.684 RESID 140 (H): HA 4.569 4.569 4.057 0.512 RESID 140 (H): C 176.532 176.532 174.844 1.688 RESID 140 (H): CA 56.379 56.379 57.427 -1.048 RESID 140 (H): CB 28.840 28.840 29.403 -0.563 RESID 140 (H): H 9.990 9.990 8.984 1.006 RESID 141 (G): N 102.360 102.360 102.391 -0.031 RESID 141 (G): C 173.520 173.520 174.484 -0.964 RESID 141 (G): CA 45.460 45.460 44.891 0.569 RESID 141 (G): H 8.810 8.810 8.351 0.459 RESID 142 (R): N 118.870 118.870 120.104 -1.234 RESID 142 (R): HA 4.592 4.592 4.653 -0.061 RESID 142 (R): C 174.454 174.454 174.718 -0.264 RESID 142 (R): CA 54.160 54.160 54.409 -0.249 RESID 142 (R): CB 33.620 33.620 32.703 0.917 RESID 142 (R): H 7.450 7.450 8.052 -0.602 RESID 143 (Q): N 119.460 119.460 121.228 -1.768 RESID 143 (Q): HA 4.341 4.341 4.609 -0.268 RESID 143 (Q): C 175.864 175.864 174.532 1.332 RESID 143 (Q): CA 55.288 55.288 54.642 0.646 RESID 143 (Q): CB 29.500 29.500 29.630 -0.130 RESID 143 (Q): H 8.480 8.480 8.565 -0.085 RESID 144 (L): N 126.570 126.570 121.724 4.846 RESID 144 (L): HA 4.499 4.499 5.106 -0.607 RESID 144 (L): C 177.321 177.321 176.390 0.931 RESID 144 (L): CA 54.785 54.785 52.559 2.226 RESID 144 (L): CB 44.220 44.220 43.902 0.318 RESID 144 (L): H 9.120 9.120 8.445 0.675 RESID 145 (K): N 121.040 121.040 120.831 0.209 RESID 145 (K): HA 5.189 5.189 4.723 0.466 RESID 145 (K): C 177.374 177.374 174.817 2.557 RESID 145 (K): CA 53.810 53.810 55.208 -1.398 RESID 145 (K): CB 33.710 33.710 34.978 -1.268 RESID 145 (K): H 7.770 7.770 8.919 -1.149 RESID 146 (V): N 125.710 125.710 127.800 -2.090 RESID 146 (V): HA 4.966 4.966 5.310 -0.344 RESID 146 (V): C 174.315 174.315 175.313 -0.998 RESID 146 (V): CA 61.830 61.830 60.856 0.974 RESID 146 (V): CB 34.760 34.760 34.207 0.553 RESID 146 (V): H 9.150 9.150 9.147 0.003 RESID 147 (S): N 120.350 120.350 120.433 -0.083 RESID 147 (S): HA 4.785 4.785 4.767 0.018 RESID 147 (S): C 172.875 172.875 173.221 -0.346 RESID 147 (S): CA 56.820 56.820 56.094 0.726 RESID 147 (S): CB 66.290 66.290 65.825 0.465 RESID 147 (S): H 9.010 9.010 8.857 0.153 RESID 148 (A): N 124.950 124.950 127.708 -2.758 RESID 148 (A): HA 4.380 4.380 4.384 -0.004 RESID 148 (A): C 177.449 177.449 177.399 0.050 RESID 148 (A): CA 53.030 53.030 52.695 0.335 RESID 148 (A): CB 18.838 18.838 19.254 -0.416 RESID 148 (A): H 9.000 9.000 8.766 0.234 RESID 149 (K): N 123.420 123.420 126.528 -3.108 RESID 149 (K): HA 4.066 4.066 4.278 -0.212 RESID 149 (K): C 175.910 175.910 175.121 0.789 RESID 149 (K): CA 58.420 58.420 55.328 3.092 RESID 149 (K): CB 33.723 33.723 32.444 1.279 RESID 149 (K): H 8.200 8.200 8.695 -0.495 RESID 150 (R): N 120.500 120.500 126.304 -5.804 RESID 150 (R): HA 4.313 4.313 4.486 -0.173 RESID 150 (R): C 175.579 175.579 175.814 -0.235 RESID 150 (R): CA 55.640 55.640 54.746 0.894 RESID 150 (R): CB 30.980 30.980 29.297 1.683 RESID 150 (R): H 8.360 8.360 7.758 0.602 RESID 151 (T): N 116.330 116.330 120.080 -3.750 RESID 151 (T): HA 4.239 4.239 4.252 -0.013 RESID 151 (T): C 173.848 173.848 173.784 0.064 RESID 151 (T): CA 61.780 61.780 62.205 -0.424 RESID 151 (T): CB 69.350 69.350 69.467 -0.117 RESID 151 (T): H 8.100 8.100 8.183 -0.083 RESID 152 (N): N 121.180 121.180 123.631 -2.451 RESID 152 (N): HA 4.640 4.640 4.771 -0.131 RESID 152 (N): C 174.129 174.129 174.461 -0.332 RESID 152 (N): CA 53.150 53.150 52.453 0.697 RESID 152 (N): CB 38.890 38.890 40.882 -1.992 RESID 152 (N): H 8.360 8.360 8.201 0.159 RESID 153 (I): N 122.730 122.730 118.918 3.812 RESID 153 (I): HA 4.390 4.390 4.539 -0.149 RESID 153 (I): C 174.354 174.354 174.974 -0.620 RESID 153 (I): CA 58.720 58.720 59.661 -0.941 RESID 153 (I): CB 38.890 38.890 37.805 1.085 RESID 153 (I): H 8.030 8.030 8.322 -0.292 N HA C CA CB H RESID 42 (L): -1.974 -0.060 1.522 0.479 1.069 -0.495 RESID 43 (R): -3.108 -0.279 0.829 4.515 -0.347 0.140 RESID 45 (M): 4.861 -0.292 ----- -0.147 -2.408 0.705 RESID 46 (Q): 1.723 0.233 ----- -2.286 0.626 0.366 RESID 47 (A): 0.759 -0.051 -0.518 -0.182 0.782 0.380 RESID 48 (K): 0.629 -0.181 ----- 0.406 -0.123 0.262 RESID 49 (V): 0.770 0.376 ----- -2.921 0.566 0.562 RESID 50 (E): 0.873 0.249 -0.992 -2.411 1.458 0.447 RESID 51 (K): 3.543 -0.133 -0.453 -1.118 -4.134 0.152 RESID 52 (E): 2.212 0.035 -2.157 0.859 1.905 0.043 RESID 53 (M): 3.707 -0.063 -1.105 -3.082 1.372 0.664 RESID 54 (G): 4.278 ----- 0.203 0.644 ----- 0.417 RESID 55 (A): -0.538 -0.437 0.181 1.252 0.050 0.239 RESID 56 (V): 2.356 0.453 1.388 -2.700 0.977 0.293 RESID 57 (Q): 8.120 0.152 -0.687 -1.542 1.689 0.221 RESID 58 (D): 3.902 -0.635 -0.576 -0.911 -1.446 0.626 RESID 59 (S): 1.908 -0.069 -0.137 -1.578 -0.729 0.164 RESID 60 (S): 2.004 0.027 0.571 0.617 1.108 0.146 RESID 61 (S): 1.062 0.183 -1.708 -2.229 0.152 0.977 RESID 62 (T): -1.815 0.276 -1.623 -3.719 1.234 0.227 RESID 63 (S): 0.330 0.322 -0.807 -2.614 0.639 0.496 RESID 64 (A): 2.852 0.248 -0.137 -1.753 0.836 0.091 RESID 65 (T): 0.698 0.084 0.388 -2.961 1.434 0.499 RESID 66 (Q): 2.385 -0.306 0.634 -0.196 -1.543 1.035 RESID 67 (A): 0.988 -0.286 0.030 -0.162 -0.411 0.004 RESID 68 (E): 0.190 -0.010 ----- -0.842 0.819 0.282 RESID 69 (K): 0.779 -0.008 -0.546 -0.499 0.494 -0.012 RESID 70 (E): 3.034 -0.066 0.959 -0.261 -0.062 0.429 RESID 71 (E): 4.342 -0.224 -0.293 1.169 -0.633 0.168 RESID 72 (V): -1.042 -0.288 2.149 -1.141 0.683 -0.187 RESID 73 (D): 6.925 -0.370 1.196 1.346 -0.488 -0.081 RESID 74 (S): 1.198 -0.373 -1.127 3.207 -0.239 0.501 RESID 75 (R): -2.761 0.115 -0.122 1.154 0.794 -0.417 RESID 76 (S): -1.746 0.675 -0.205 0.993 -0.411 -0.032 RESID 77 (I): -1.664 0.080 0.150 -1.064 -0.401 0.239 RESID 78 (Y): -3.156 0.410 -0.319 -0.870 0.699 -0.069 RESID 79 (V): -1.484 0.309 -1.084 -1.303 1.716 0.320 RESID 80 (G): -0.626 ----- -0.261 0.839 ----- 0.471 RESID 81 (N): 0.970 -0.182 -0.926 -0.870 -0.430 -1.174 RESID 82 (V): 0.934 -0.542 1.589 -0.180 -0.533 -0.384 RESID 83 (D): 8.594 1.176 ----- 1.735 2.052 0.368 RESID 84 (Y): 3.774 0.116 2.106 0.451 -0.359 -0.021 RESID 85 (A): 1.698 -0.082 1.245 0.977 -0.038 0.740 RESID 86 (C): -1.583 0.028 -0.377 1.826 -0.964 0.248 RESID 87 (T): -3.785 0.092 0.259 -0.393 -0.104 -1.136 RESID 88 (P): ----- -0.117 ----- 0.195 -0.440 ----- RESID 89 (E): -2.434 -0.037 -0.144 0.259 0.306 -0.093 RESID 90 (E): 3.650 -0.015 1.500 0.218 2.249 -0.903 RESID 91 (V): 0.120 0.197 0.015 1.397 -0.317 0.629 RESID 92 (Q): 0.744 -0.315 -0.530 1.878 -0.474 0.574 RESID 93 (Q): -1.537 -0.058 0.044 0.790 0.128 0.038 RESID 94 (H): 0.228 -0.268 -1.519 -0.172 1.982 0.218 RESID 95 (F): ----- -0.093 ----- 1.343 3.215 ----- RESID 96 (Q): 0.691 -0.170 -1.360 0.246 -0.042 0.150 RESID 97 (S): -0.270 0.062 0.432 -0.892 -1.118 0.562 RESID 98 (C): 2.136 -0.545 -0.370 1.245 -1.827 0.598 RESID 99 (G): -1.766 ----- -1.863 -0.092 ----- -0.492 RESID 100 (T): 0.193 0.265 1.286 1.155 -0.757 2.143 RESID 101 (V): 7.984 -0.470 0.681 3.220 -1.443 1.199 RESID 102 (N): -1.253 -0.085 0.450 -0.264 0.038 0.055 RESID 103 (R): -1.138 -0.292 -0.178 0.539 -1.007 -0.321 RESID 104 (V): 4.120 -0.521 0.145 0.623 -1.445 0.178 RESID 105 (T): -0.786 -0.097 1.067 -0.035 -0.306 1.367 RESID 106 (I): 1.535 -0.813 1.535 1.948 -3.436 0.623 RESID 107 (L): -0.740 -0.566 1.665 0.897 -4.434 -1.260 RESID 108 (T): 0.013 0.618 1.394 -2.827 3.333 0.380 RESID 109 (D): -5.775 0.046 2.923 -2.484 -0.144 0.134 RESID 110 (K): ----- -0.523 ----- 2.173 -1.171 ----- RESID 111 (F): -0.225 -0.095 0.077 -0.646 -1.718 -1.014 RESID 112 (G): 0.694 ----- 0.214 0.444 ----- 0.124 RESID 113 (Q): 1.597 -0.111 0.237 0.317 -1.189 -0.261 RESID 114 (P): ----- 0.074 ----- -0.046 0.794 ----- RESID 115 (K): -4.981 0.528 -0.805 -0.360 1.366 0.200 RESID 116 (G): 2.658 ----- -1.398 0.831 ----- 0.909 RESID 117 (F): -6.348 1.238 -1.505 -3.005 6.647 0.165 RESID 118 (A): -5.882 -0.483 0.041 -0.320 -0.042 1.165 RESID 119 (Y): 2.079 0.388 2.591 -1.631 -0.283 0.830 RESID 120 (V): 3.171 -0.922 -2.445 2.047 -1.442 0.059 RESID 121 (E): 5.439 -0.289 1.006 0.049 -0.823 -0.390 RESID 122 (F): 6.806 0.239 0.919 -0.042 -0.984 0.617 RESID 123 (V): -0.842 -0.216 -0.005 1.820 1.163 0.938 RESID 124 (E): -1.925 0.308 -0.474 -1.165 0.591 0.981 RESID 125 (I): -3.916 0.217 0.795 -0.904 0.692 -0.027 RESID 126 (D): -0.101 0.043 -1.132 -1.869 -0.444 -0.173 RESID 127 (A): -2.222 -0.213 -0.290 -0.360 1.580 -0.287 RESID 128 (V): -2.490 -0.513 -0.307 1.325 0.027 -0.194 RESID 129 (Q): -5.000 -0.010 0.481 -1.126 -0.490 -1.346 RESID 130 (N): -2.006 -0.043 0.183 -0.278 -0.636 -1.007 RESID 131 (A): 0.759 0.149 0.620 0.589 0.593 0.662 RESID 132 (L): 1.564 -0.130 2.026 0.813 -0.962 0.015 RESID 133 (L): -2.099 0.179 0.320 -1.283 -2.362 -0.033 RESID 134 (L): -0.821 -0.017 2.500 -0.012 3.193 -0.217 RESID 135 (N): -1.906 -0.411 0.147 3.218 -1.611 -1.103 RESID 136 (E): -3.017 -0.261 -0.239 1.849 0.797 0.156 RESID 137 (T): -10.780 -0.020 -0.924 -1.185 0.456 -0.759 RESID 138 (E): -2.220 0.023 1.199 -0.436 -0.523 -0.033 RESID 139 (L): -1.278 -0.213 0.880 -0.465 0.118 -0.471 RESID 140 (H): 8.684 0.512 1.688 -1.048 -0.563 1.006 RESID 141 (G): -0.031 ----- -0.964 0.569 ----- 0.459 RESID 142 (R): -1.234 -0.061 -0.264 -0.249 0.917 -0.602 RESID 143 (Q): -1.768 -0.268 1.332 0.646 -0.130 -0.085 RESID 144 (L): 4.846 -0.607 0.931 2.226 0.318 0.675 RESID 145 (K): 0.209 0.466 2.557 -1.398 -1.268 -1.149 RESID 146 (V): -2.090 -0.344 -0.998 0.974 0.553 0.003 RESID 147 (S): -0.083 0.018 -0.346 0.726 0.465 0.153 RESID 148 (A): -2.758 -0.004 0.050 0.335 -0.416 0.234 RESID 149 (K): -3.108 -0.212 0.789 3.092 1.279 -0.495 RESID 150 (R): -5.804 -0.173 -0.235 0.894 1.683 0.602 RESID 151 (T): -3.750 -0.013 0.064 -0.424 -0.117 -0.083 RESID 152 (N): -2.451 -0.131 -0.332 0.697 -1.992 0.159 RESID 153 (I): 3.812 -0.149 -0.620 -0.941 1.085 -0.292 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 108 Average Difference: -0.244 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 117 Average Difference: 0.043 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 102 Average Difference: -0.165 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 112 Average Difference: 0.006 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 106 Average Difference: -0.037 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 108 Average Difference: -0.134 +/- 0.589 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.359 -2.934 RESID 41 (A): HA 4.053 4.053 4.447 -0.394 RESID 41 (A): C 177.959 177.959 176.228 1.731 RESID 41 (A): CA 52.695 52.695 51.537 1.158 RESID 41 (A): CB 18.996 18.996 20.732 -1.736 RESID 41 (A): H 7.929 7.929 8.113 -0.184 RESID 42 (L): N 120.311 120.311 120.921 -0.610 RESID 42 (L): HA 4.319 4.319 4.324 -0.005 RESID 42 (L): C 177.579 177.579 176.373 1.206 RESID 42 (L): CA 55.743 55.743 55.771 -0.028 RESID 42 (L): CB 41.950 41.950 40.846 1.104 RESID 42 (L): H 8.136 8.136 8.178 -0.042 RESID 43 (R): N 121.516 121.516 124.303 -2.787 RESID 43 (R): HA 4.343 4.343 4.391 -0.048 RESID 43 (R): C 177.096 177.096 175.901 1.195 RESID 43 (R): CA 59.676 59.676 56.110 3.566 RESID 43 (R): CB 32.908 32.908 31.552 1.356 RESID 43 (R): H 8.050 8.050 8.449 -0.399 RESID 45 (M): N 119.460 119.460 115.625 3.835 RESID 45 (M): HA 4.338 4.338 4.451 -0.113 RESID 45 (M): CA 56.060 56.060 57.609 -1.549 RESID 45 (M): CB 29.770 29.770 32.510 -2.740 RESID 45 (M): H 8.480 8.480 8.307 0.173 RESID 46 (Q): N 122.270 122.270 120.220 2.050 RESID 46 (Q): HA 4.330 4.330 4.171 0.159 RESID 46 (Q): CA 55.898 55.898 58.167 -2.269 RESID 46 (Q): CB 28.840 28.840 28.018 0.822 RESID 46 (Q): H 8.430 8.430 8.293 0.137 RESID 47 (A): N 122.720 122.720 121.763 0.957 RESID 47 (A): HA 4.226 4.226 4.244 -0.018 RESID 47 (A): C 177.804 177.804 178.203 -0.399 RESID 47 (A): CA 53.096 53.096 53.484 -0.388 RESID 47 (A): CB 19.380 19.380 18.439 0.941 RESID 47 (A): H 8.280 8.280 7.624 0.656 RESID 48 (K): N 119.580 119.580 118.629 0.951 RESID 48 (K): HA 4.012 4.012 4.209 -0.197 RESID 48 (K): CA 57.290 57.290 57.186 0.104 RESID 48 (K): CB 32.085 32.085 32.387 -0.302 RESID 48 (K): H 8.080 8.080 7.534 0.546 RESID 49 (V): N 121.030 121.030 120.810 0.220 RESID 49 (V): HA 4.070 4.070 3.630 0.440 RESID 49 (V): CA 62.291 62.291 65.309 -3.018 RESID 49 (V): CB 32.550 32.550 31.893 0.657 RESID 49 (V): H 8.090 8.090 7.594 0.496 RESID 50 (E): N 118.970 118.970 117.000 1.970 RESID 50 (E): HA 4.305 4.305 4.057 0.248 RESID 50 (E): C 176.820 176.820 177.402 -0.582 RESID 50 (E): CA 56.334 56.334 58.727 -2.393 RESID 50 (E): CB 31.026 31.026 29.479 1.547 RESID 50 (E): H 8.250 8.250 7.721 0.529 RESID 51 (K): N 121.840 121.840 117.533 4.307 RESID 51 (K): HA 4.192 4.192 4.404 -0.212 RESID 51 (K): C 177.652 177.652 179.000 -1.348 RESID 51 (K): CA 57.012 57.012 57.755 -0.743 RESID 51 (K): CB 29.520 29.520 33.603 -4.083 RESID 51 (K): H 8.010 8.010 7.786 0.224 RESID 52 (E): N 121.184 121.184 119.566 1.618 RESID 52 (E): HA 4.296 4.296 4.124 0.172 RESID 52 (E): C 176.384 176.384 179.073 -2.689 RESID 52 (E): CA 57.415 57.415 58.586 -1.171 RESID 52 (E): CB 30.386 30.386 29.057 1.329 RESID 52 (E): H 8.285 8.285 8.248 0.037 RESID 53 (M): N 121.967 121.967 117.665 4.302 RESID 53 (M): HA 4.273 4.273 4.387 -0.114 RESID 53 (M): C 176.401 176.401 177.533 -1.132 RESID 53 (M): CA 55.186 55.186 58.101 -2.915 RESID 53 (M): CB 33.173 33.173 32.227 0.946 RESID 53 (M): H 8.255 8.255 7.854 0.401 RESID 54 (G): N 110.280 110.280 105.328 4.952 RESID 54 (G): C 174.176 174.176 174.314 -0.138 RESID 54 (G): CA 45.520 45.520 44.900 0.620 RESID 54 (G): H 8.500 8.500 7.966 0.534 RESID 55 (A): N 123.420 123.420 123.763 -0.343 RESID 55 (A): HA 4.363 4.363 4.778 -0.415 RESID 55 (A): C 177.558 177.558 178.112 -0.554 RESID 55 (A): CA 52.550 52.550 51.786 0.764 RESID 55 (A): CB 19.250 19.250 19.270 -0.020 RESID 55 (A): H 7.940 7.940 7.591 0.349 RESID 56 (V): N 119.580 119.580 114.198 5.382 RESID 56 (V): HA 4.126 4.126 3.902 0.224 RESID 56 (V): C 178.069 178.069 176.468 1.601 RESID 56 (V): CA 62.470 62.470 63.864 -1.394 RESID 56 (V): CB 32.890 32.890 31.469 1.421 RESID 56 (V): H 8.080 8.080 7.535 0.545 RESID 57 (Q): N 124.180 124.180 115.521 8.659 RESID 57 (Q): HA 4.285 4.285 4.141 0.144 RESID 57 (Q): C 175.606 175.606 176.318 -0.712 RESID 57 (Q): CA 56.080 56.080 57.504 -1.423 RESID 57 (Q): CB 29.890 29.890 28.041 1.849 RESID 57 (Q): H 8.450 8.450 8.140 0.310 RESID 58 (D): N 122.320 122.320 119.421 2.899 RESID 58 (D): HA 4.140 4.140 4.764 -0.624 RESID 58 (D): C 176.480 176.480 177.415 -0.935 RESID 58 (D): CA 54.240 54.240 55.414 -1.174 RESID 58 (D): CB 41.380 41.380 43.119 -1.739 RESID 58 (D): H 8.420 8.420 7.997 0.423 RESID 59 (S): N 117.270 117.270 116.373 0.897 RESID 59 (S): HA 4.480 4.480 4.250 0.230 RESID 59 (S): C 174.918 174.918 176.130 -1.212 RESID 59 (S): CA 58.690 58.690 61.691 -3.001 RESID 59 (S): CB 63.700 63.700 63.691 0.010 RESID 59 (S): H 8.430 8.430 8.516 -0.086 RESID 60 (S): N 117.890 117.890 115.955 1.935 RESID 60 (S): HA 4.460 4.460 4.579 -0.119 RESID 60 (S): C 174.868 174.868 174.809 0.059 RESID 60 (S): CA 59.070 59.070 58.470 0.600 RESID 60 (S): CB 63.800 63.800 63.044 0.756 RESID 60 (S): H 8.450 8.450 8.020 0.430 RESID 61 (S): N 117.500 117.500 117.763 -0.263 RESID 61 (S): HA 4.627 4.627 4.434 0.193 RESID 61 (S): C 174.819 174.819 176.101 -1.282 RESID 61 (S): CA 58.760 58.760 60.972 -2.212 RESID 61 (S): CB 63.670 63.670 63.286 0.384 RESID 61 (S): H 8.280 8.280 7.476 0.804 RESID 62 (T): N 115.660 115.660 117.125 -1.465 RESID 62 (T): HA 4.382 4.382 4.134 0.248 RESID 62 (T): C 174.830 174.830 176.169 -1.339 RESID 62 (T): CA 62.000 62.000 65.531 -3.531 RESID 62 (T): CB 69.680 69.680 68.722 0.958 RESID 62 (T): H 8.160 8.160 7.691 0.469 RESID 63 (S): N 118.100 118.100 118.706 -0.606 RESID 63 (S): HA 4.453 4.453 4.211 0.242 RESID 63 (S): C 174.634 174.634 175.464 -0.830 RESID 63 (S): CA 58.590 58.590 61.456 -2.865 RESID 63 (S): CB 63.580 63.580 62.595 0.985 RESID 63 (S): H 8.290 8.290 8.282 0.008 RESID 64 (A): N 126.120 126.120 122.905 3.215 RESID 64 (A): HA 4.407 4.407 4.294 0.113 RESID 64 (A): C 178.376 178.376 178.557 -0.181 RESID 64 (A): CA 53.110 53.110 54.830 -1.720 RESID 64 (A): CB 19.350 19.350 18.453 0.897 RESID 64 (A): H 8.300 8.300 7.688 0.612 RESID 65 (T): N 112.880 112.880 112.399 0.481 RESID 65 (T): HA 4.288 4.288 4.183 0.105 RESID 65 (T): C 175.222 175.222 175.160 0.062 RESID 65 (T): CA 62.200 62.200 65.017 -2.817 RESID 65 (T): CB 70.040 70.040 68.666 1.374 RESID 65 (T): H 8.200 8.200 7.638 0.562 RESID 66 (Q): N 122.291 122.291 120.320 1.971 RESID 66 (Q): HA 4.100 4.100 4.418 -0.318 RESID 66 (Q): C 176.660 176.660 176.404 0.256 RESID 66 (Q): CA 57.275 57.275 56.982 0.293 RESID 66 (Q): CB 28.326 28.326 29.644 -1.318 RESID 66 (Q): H 8.418 8.418 7.483 0.935 RESID 67 (A): N 122.730 122.730 122.049 0.681 RESID 67 (A): HA 4.052 4.052 4.288 -0.236 RESID 67 (A): C 179.462 179.462 179.339 0.123 RESID 67 (A): CA 54.071 54.071 54.202 -0.131 RESID 67 (A): CB 18.405 18.405 18.820 -0.415 RESID 67 (A): H 8.284 8.284 8.371 -0.087 RESID 68 (E): N 119.592 119.592 119.460 0.132 RESID 68 (E): HA 4.079 4.079 3.973 0.106 RESID 68 (E): CA 57.847 57.847 59.208 -1.361 RESID 68 (E): CB 29.997 29.997 29.203 0.794 RESID 68 (E): H 8.078 8.078 8.537 -0.459 RESID 69 (K): N 121.015 121.015 120.259 0.756 RESID 69 (K): HA 4.004 4.004 3.976 0.028 RESID 69 (K): C 177.871 177.871 178.473 -0.602 RESID 69 (K): CA 58.544 58.544 59.060 -0.516 RESID 69 (K): CB 32.503 32.503 31.922 0.581 RESID 69 (K): H 8.090 8.090 8.068 0.022 RESID 70 (E): N 118.996 118.996 115.610 3.386 RESID 70 (E): HA 4.029 4.029 4.130 -0.101 RESID 70 (E): C 178.364 178.364 177.332 1.032 RESID 70 (E): CA 58.669 58.669 58.752 -0.083 RESID 70 (E): CB 29.550 29.550 29.675 -0.125 RESID 70 (E): H 8.251 8.251 7.747 0.504 RESID 71 (E): N 121.851 121.851 117.370 4.481 RESID 71 (E): HA 4.020 4.020 4.329 -0.309 RESID 71 (E): C 178.705 178.705 178.510 0.195 RESID 71 (E): CA 59.365 59.365 58.022 1.343 RESID 71 (E): CB 29.411 29.411 30.371 -0.960 RESID 71 (E): H 8.005 8.005 7.726 0.279 RESID 72 (V): N 120.572 120.572 120.232 0.340 RESID 72 (V): HA 3.659 3.659 4.062 -0.403 RESID 72 (V): C 179.869 179.869 178.126 1.743 RESID 72 (V): CA 65.318 65.318 66.380 -1.062 RESID 72 (V): CB 32.241 32.241 31.615 0.626 RESID 72 (V): H 7.844 7.844 7.962 -0.118 RESID 73 (D): N 123.749 123.749 117.658 6.091 RESID 73 (D): HA 4.107 4.107 4.521 -0.414 RESID 73 (D): C 178.853 178.853 178.226 0.627 RESID 73 (D): CA 57.833 57.833 56.729 1.104 RESID 73 (D): CB 39.721 39.721 40.259 -0.538 RESID 73 (D): H 8.602 8.602 8.719 -0.117 RESID 74 (S): N 115.484 115.484 114.154 1.330 RESID 74 (S): HA 4.308 4.308 4.604 -0.296 RESID 74 (S): C 173.357 173.357 174.780 -1.423 RESID 74 (S): CA 61.037 61.037 58.422 2.615 RESID 74 (S): CB 63.406 63.406 63.127 0.279 RESID 74 (S): H 8.098 8.098 7.422 0.676 RESID 75 (R): N 118.929 118.929 121.412 -2.483 RESID 75 (R): HA 4.698 4.698 4.544 0.154 RESID 75 (R): C 174.593 174.593 174.866 -0.273 RESID 75 (R): CA 55.882 55.882 54.670 1.212 RESID 75 (R): CB 30.665 30.665 30.264 0.401 RESID 75 (R): H 7.295 7.295 7.517 -0.222 RESID 76 (S): N 112.430 112.430 114.062 -1.632 RESID 76 (S): HA 6.060 6.060 5.397 0.663 RESID 76 (S): C 172.876 172.876 173.277 -0.401 RESID 76 (S): CA 57.140 57.140 56.252 0.888 RESID 76 (S): CB 66.790 66.790 66.787 0.003 RESID 76 (S): H 7.480 7.480 7.557 -0.077 RESID 77 (I): N 113.480 113.480 114.545 -1.065 RESID 77 (I): HA 5.040 5.040 4.951 0.089 RESID 77 (I): C 173.901 173.901 173.659 0.242 RESID 77 (I): CA 59.300 59.300 59.970 -0.670 RESID 77 (I): CB 41.100 41.100 41.562 -0.462 RESID 77 (I): H 8.910 8.910 8.565 0.345 RESID 78 (Y): N 123.410 123.410 126.184 -2.774 RESID 78 (Y): HA 5.288 5.288 4.871 0.417 RESID 78 (Y): C 173.904 173.904 173.978 -0.074 RESID 78 (Y): CA 56.100 56.100 57.172 -1.073 RESID 78 (Y): CB 41.270 41.270 39.912 1.358 RESID 78 (Y): H 9.200 9.200 9.324 -0.124 RESID 79 (V): N 127.570 127.570 129.737 -2.167 RESID 79 (V): HA 4.903 4.903 4.450 0.453 RESID 79 (V): C 174.037 174.037 175.037 -1.000 RESID 79 (V): CA 60.220 60.220 61.634 -1.414 RESID 79 (V): CB 33.800 33.800 31.687 2.113 RESID 79 (V): H 9.020 9.020 8.287 0.733 RESID 80 (G): N 112.870 112.870 113.297 -0.427 RESID 80 (G): C 173.042 173.042 173.050 -0.008 RESID 80 (G): CA 43.730 43.730 42.702 1.028 RESID 80 (G): H 9.660 9.660 9.005 0.655 RESID 81 (N): N 116.490 116.490 115.673 0.817 RESID 81 (N): HA 4.187 4.187 4.371 -0.184 RESID 81 (N): C 173.561 173.561 174.592 -1.031 RESID 81 (N): CA 53.290 53.290 54.114 -0.824 RESID 81 (N): CB 37.640 37.640 37.676 -0.036 RESID 81 (N): H 7.910 7.910 8.838 -0.928 RESID 82 (V): N 116.730 116.730 115.614 1.116 RESID 82 (V): HA 3.415 3.415 4.031 -0.616 RESID 82 (V): C 176.957 176.957 175.672 1.285 RESID 82 (V): CA 61.610 61.610 61.663 -0.053 RESID 82 (V): CB 31.660 31.660 32.589 -0.929 RESID 82 (V): H 7.340 7.340 7.902 -0.562 RESID 83 (D): N 130.560 130.560 120.844 9.716 RESID 83 (D): HA 5.600 5.600 4.471 1.129 RESID 83 (D): CA 55.780 55.780 53.929 1.851 RESID 83 (D): CB 44.330 44.330 42.218 2.112 RESID 83 (D): H 8.870 8.870 8.491 0.379 RESID 84 (Y): N 125.410 125.410 122.344 3.066 RESID 84 (Y): HA 4.389 4.389 4.306 0.083 RESID 84 (Y): C 176.793 176.793 175.228 1.565 RESID 84 (Y): CA 58.920 58.920 58.995 -0.075 RESID 84 (Y): CB 37.110 37.110 37.537 -0.427 RESID 84 (Y): H 8.160 8.160 8.146 0.014 RESID 85 (A): N 120.500 120.500 119.936 0.564 RESID 85 (A): HA 4.258 4.258 4.400 -0.142 RESID 85 (A): C 178.380 178.380 176.707 1.673 RESID 85 (A): CA 52.010 52.010 50.798 1.212 RESID 85 (A): CB 19.060 19.060 19.087 -0.027 RESID 85 (A): H 8.770 8.770 7.394 1.376 RESID 86 (C): N 117.350 117.350 119.252 -1.902 RESID 86 (C): HA 4.340 4.340 4.361 -0.021 RESID 86 (C): C 174.871 174.871 174.883 -0.012 RESID 86 (C): CA 60.640 60.640 58.812 1.828 RESID 86 (C): CB 27.700 27.700 28.003 -0.303 RESID 86 (C): H 7.610 7.610 7.318 0.292 RESID 87 (T): N 114.580 114.580 117.452 -2.872 RESID 87 (T): HA 4.811 4.811 4.650 0.161 RESID 87 (T): C 174.044 174.044 173.667 0.377 RESID 87 (T): CA 58.900 58.900 58.969 -0.069 RESID 87 (T): CB 68.920 68.920 69.118 -0.198 RESID 87 (T): H 8.170 8.170 8.875 -0.705 RESID 88 (P): HA 3.990 3.990 4.087 -0.097 RESID 88 (P): CA 65.876 65.876 65.571 0.305 RESID 88 (P): CB 31.403 31.403 31.888 -0.485 RESID 89 (E): N 116.830 116.830 117.248 -0.418 RESID 89 (E): HA 4.014 4.014 4.062 -0.048 RESID 89 (E): C 178.625 178.625 178.788 -0.163 RESID 89 (E): CA 60.750 60.750 59.809 0.940 RESID 89 (E): CB 28.880 28.880 28.884 -0.004 RESID 89 (E): H 8.730 8.730 9.016 -0.286 RESID 90 (E): N 121.420 121.420 117.576 3.844 RESID 90 (E): HA 4.007 4.007 4.098 -0.091 RESID 90 (E): C 179.643 179.643 178.365 1.278 RESID 90 (E): CA 59.460 59.460 58.903 0.557 RESID 90 (E): CB 31.050 31.050 29.062 1.988 RESID 90 (E): H 7.910 7.910 7.929 -0.019 RESID 91 (V): N 119.490 119.490 120.128 -0.638 RESID 91 (V): HA 3.583 3.583 3.409 0.174 RESID 91 (V): C 177.513 177.513 177.415 0.098 RESID 91 (V): CA 66.740 66.740 65.236 1.504 RESID 91 (V): CB 31.280 31.280 31.662 -0.382 RESID 91 (V): H 7.580 7.580 6.996 0.584 RESID 92 (Q): N 119.870 119.870 119.232 0.638 RESID 92 (Q): HA 3.696 3.696 3.972 -0.276 RESID 92 (Q): C 177.791 177.791 178.247 -0.456 RESID 92 (Q): CA 60.560 60.560 58.734 1.826 RESID 92 (Q): CB 27.620 27.620 27.969 -0.349 RESID 92 (Q): H 8.750 8.750 8.136 0.614 RESID 93 (Q): N 116.050 116.050 117.237 -1.187 RESID 93 (Q): HA 4.005 4.005 4.038 -0.033 RESID 93 (Q): C 177.995 177.995 178.097 -0.102 RESID 93 (Q): CA 58.650 58.650 58.120 0.530 RESID 93 (Q): CB 28.290 28.290 28.395 -0.105 RESID 93 (Q): H 8.370 8.370 8.065 0.305 RESID 94 (H): N 119.340 119.340 119.876 -0.536 RESID 94 (H): HA 4.046 4.046 4.307 -0.261 RESID 94 (H): C 176.123 176.123 177.547 -1.424 RESID 94 (H): CA 59.600 59.600 59.281 0.319 RESID 94 (H): CB 32.070 32.070 30.096 1.974 RESID 94 (H): H 7.720 7.720 7.428 0.292 RESID 95 (F): HA 4.550 4.550 4.756 -0.206 RESID 95 (F): CA 58.862 58.862 56.748 2.114 RESID 95 (F): CB 40.836 40.836 37.433 3.403 RESID 96 (Q): N 120.730 120.730 120.358 0.372 RESID 96 (Q): HA 4.162 4.162 4.445 -0.283 RESID 96 (Q): C 176.205 176.205 177.337 -1.132 RESID 96 (Q): CA 58.720 58.720 58.345 0.375 RESID 96 (Q): CB 27.910 27.910 28.294 -0.384 RESID 96 (Q): H 7.800 7.800 7.634 0.166 RESID 97 (S): N 113.500 113.500 114.644 -1.144 RESID 97 (S): HA 4.318 4.318 4.260 0.058 RESID 97 (S): C 175.901 175.901 175.212 0.689 RESID 97 (S): CA 59.720 59.720 60.903 -1.183 RESID 97 (S): CB 62.380 62.380 63.339 -0.959 RESID 97 (S): H 8.380 8.380 8.017 0.363 RESID 98 (C): N 119.480 119.480 118.222 1.258 RESID 98 (C): HA 4.076 4.076 4.601 -0.525 RESID 98 (C): C 173.946 173.946 174.746 -0.800 RESID 98 (C): CA 61.130 61.130 60.359 0.771 RESID 98 (C): CB 28.890 28.890 30.047 -1.157 RESID 98 (C): H 8.180 8.180 7.596 0.584 RESID 99 (G): N 104.740 104.740 106.104 -1.364 RESID 99 (G): C 170.284 170.284 172.222 -1.938 RESID 99 (G): CA 44.340 44.340 44.885 -0.545 RESID 99 (G): H 7.370 7.370 8.063 -0.693 RESID 100 (T): N 118.030 118.030 117.375 0.655 RESID 100 (T): HA 4.276 4.276 3.933 0.343 RESID 100 (T): C 175.012 175.012 173.452 1.560 RESID 100 (T): CA 63.640 63.640 62.004 1.636 RESID 100 (T): CB 68.070 68.070 68.758 -0.688 RESID 100 (T): H 10.040 10.040 8.002 2.038 RESID 101 (V): N 130.480 130.480 123.495 6.985 RESID 101 (V): HA 3.740 3.740 4.226 -0.486 RESID 101 (V): C 175.150 175.150 174.233 0.917 RESID 101 (V): CA 63.410 63.410 59.896 3.514 RESID 101 (V): CB 32.480 32.480 33.882 -1.402 RESID 101 (V): H 9.160 9.160 7.906 1.254 RESID 102 (N): N 127.580 127.580 127.921 -0.341 RESID 102 (N): HA 4.781 4.781 4.973 -0.193 RESID 102 (N): C 174.958 174.958 175.151 -0.193 RESID 102 (N): CA 53.820 53.820 54.969 -1.149 RESID 102 (N): CB 40.800 40.800 40.554 0.246 RESID 102 (N): H 9.510 9.510 9.360 0.150 RESID 103 (R): N 115.420 115.420 118.625 -3.205 RESID 103 (R): HA 4.424 4.424 4.682 -0.258 RESID 103 (R): C 173.481 173.481 173.587 -0.106 RESID 103 (R): CA 56.220 56.220 55.395 0.826 RESID 103 (R): CB 33.790 33.790 33.693 0.097 RESID 103 (R): H 7.460 7.460 7.849 -0.389 RESID 104 (V): N 125.340 125.340 122.217 3.123 RESID 104 (V): HA 4.623 4.623 4.975 -0.352 RESID 104 (V): C 174.574 174.574 174.592 -0.018 RESID 104 (V): CA 61.340 61.340 60.601 0.739 RESID 104 (V): CB 34.240 34.240 35.602 -1.362 RESID 104 (V): H 8.680 8.680 8.473 0.207 RESID 105 (T): N 123.560 123.560 124.228 -0.668 RESID 105 (T): HA 4.505 4.505 4.533 -0.028 RESID 105 (T): C 173.548 173.548 172.339 1.209 RESID 105 (T): CA 61.250 61.250 61.169 0.082 RESID 105 (T): CB 70.950 70.950 71.083 -0.133 RESID 105 (T): H 8.950 8.950 7.558 1.392 RESID 106 (I): N 128.490 128.490 126.033 2.457 RESID 106 (I): HA 4.113 4.113 4.812 -0.699 RESID 106 (I): C 175.683 175.683 174.056 1.627 RESID 106 (I): CA 61.250 61.250 58.925 2.325 RESID 106 (I): CB 37.080 37.080 40.501 -3.421 RESID 106 (I): H 9.090 9.090 8.282 0.808 RESID 107 (L): N 129.960 129.960 128.765 1.195 RESID 107 (L): HA 4.371 4.371 4.911 -0.540 RESID 107 (L): C 176.597 176.597 174.949 1.648 RESID 107 (L): CA 54.764 54.764 54.139 0.625 RESID 107 (L): CB 41.380 41.380 46.898 -5.518 RESID 107 (L): H 8.100 8.100 9.086 -0.986 RESID 108 (T): N 120.520 120.520 119.817 0.703 RESID 108 (T): HA 5.052 5.052 4.568 0.484 RESID 108 (T): C 174.742 174.742 173.130 1.612 RESID 108 (T): CA 59.150 59.150 61.026 -1.876 RESID 108 (T): CB 72.610 72.610 69.356 3.254 RESID 108 (T): H 8.770 8.770 8.426 0.344 RESID 109 (D): N 120.490 120.490 125.615 -5.125 RESID 109 (D): HA 4.699 4.699 4.650 0.049 RESID 109 (D): C 178.486 178.486 175.524 2.962 RESID 109 (D): CA 52.180 52.180 54.438 -2.257 RESID 109 (D): CB 41.900 41.900 42.258 -0.357 RESID 109 (D): H 8.780 8.780 8.739 0.041 RESID 110 (K): HA 4.046 4.046 4.529 -0.483 RESID 110 (K): CA 58.126 58.126 55.895 2.231 RESID 110 (K): CB 31.111 31.111 32.345 -1.234 RESID 111 (F): N 119.280 119.280 120.046 -0.766 RESID 111 (F): HA 4.739 4.739 4.743 -0.004 RESID 111 (F): C 176.204 176.204 176.195 0.009 RESID 111 (F): CA 57.000 57.000 57.874 -0.874 RESID 111 (F): CB 38.870 38.870 40.184 -1.314 RESID 111 (F): H 8.140 8.140 8.737 -0.597 RESID 112 (G): N 108.500 108.500 107.597 0.903 RESID 112 (G): C 174.044 174.044 173.773 0.271 RESID 112 (G): CA 45.310 45.310 44.734 0.576 RESID 112 (G): H 8.160 8.160 8.049 0.111 RESID 113 (Q): N 121.800 121.800 119.930 1.870 RESID 113 (Q): HA 4.657 4.657 4.779 -0.122 RESID 113 (Q): C 173.975 173.975 173.878 0.097 RESID 113 (Q): CA 52.860 52.860 52.388 0.472 RESID 113 (Q): CB 28.210 28.210 29.007 -0.797 RESID 113 (Q): H 8.550 8.550 8.947 -0.397 RESID 114 (P): HA 4.375 4.375 4.378 -0.003 RESID 114 (P): CA 63.139 63.139 63.504 -0.365 RESID 114 (P): CB 32.503 32.503 31.551 0.952 RESID 115 (K): N 118.340 118.340 124.954 -6.614 RESID 115 (K): HA 4.476 4.476 4.250 0.226 RESID 115 (K): C 176.793 176.793 177.951 -1.158 RESID 115 (K): CA 56.210 56.210 56.580 -0.369 RESID 115 (K): CB 34.450 34.450 33.291 1.159 RESID 115 (K): H 8.230 8.230 8.092 0.138 RESID 116 (G): N 108.590 108.590 106.533 2.057 RESID 116 (G): C 173.334 173.334 174.840 -1.506 RESID 116 (G): CA 45.450 45.450 44.781 0.669 RESID 116 (G): H 8.970 8.970 8.233 0.737 RESID 117 (F): N 115.720 115.720 123.069 -7.349 RESID 117 (F): HA 5.602 5.602 4.401 1.201 RESID 117 (F): C 173.203 173.203 173.345 -0.142 RESID 117 (F): CA 55.280 55.280 57.369 -2.089 RESID 117 (F): CB 44.290 44.290 39.113 5.177 RESID 117 (F): H 7.390 7.390 7.510 -0.120 RESID 118 (A): N 120.800 120.800 128.764 -7.964 RESID 118 (A): HA 5.216 5.216 4.994 0.222 RESID 118 (A): C 175.150 175.150 174.710 0.440 RESID 118 (A): CA 50.100 50.100 50.419 -0.319 RESID 118 (A): CB 23.490 23.490 22.826 0.664 RESID 118 (A): H 9.290 9.290 7.825 1.465 RESID 119 (Y): N 116.410 116.410 114.341 2.069 RESID 119 (Y): HA 5.929 5.929 5.385 0.544 RESID 119 (Y): C 176.163 176.163 173.573 2.590 RESID 119 (Y): CA 54.730 54.730 56.254 -1.524 RESID 119 (Y): CB 40.530 40.530 40.828 -0.298 RESID 119 (Y): H 8.690 8.690 7.598 1.092 RESID 120 (V): N 122.040 122.040 118.561 3.479 RESID 120 (V): HA 4.313 4.313 5.234 -0.921 RESID 120 (V): C 172.571 172.571 175.087 -2.516 RESID 120 (V): CA 61.570 61.570 59.587 1.983 RESID 120 (V): CB 33.090 33.090 34.593 -1.503 RESID 120 (V): H 8.180 8.180 8.076 0.104 RESID 121 (E): N 127.660 127.660 121.929 5.731 RESID 121 (E): HA 4.756 4.756 5.148 -0.392 RESID 121 (E): C 175.608 175.608 174.737 0.871 RESID 121 (E): CA 54.320 54.320 54.061 0.259 RESID 121 (E): CB 32.770 32.770 33.639 -0.869 RESID 121 (E): H 8.540 8.540 8.745 -0.205 RESID 122 (F): N 127.040 127.040 119.624 7.416 RESID 122 (F): HA 5.243 5.243 4.845 0.398 RESID 122 (F): C 175.428 175.428 174.363 1.065 RESID 122 (F): CA 56.960 56.960 56.763 0.197 RESID 122 (F): CB 41.970 41.970 42.724 -0.754 RESID 122 (F): H 9.140 9.140 8.230 0.910 RESID 123 (V): N 119.520 119.520 120.707 -1.187 RESID 123 (V): HA 3.707 3.707 3.861 -0.154 RESID 123 (V): C 176.096 176.096 175.471 0.625 RESID 123 (V): CA 65.913 65.913 64.037 1.876 RESID 123 (V): CB 33.312 33.312 31.802 1.510 RESID 123 (V): H 8.460 8.460 7.163 1.297 RESID 124 (E): N 117.650 117.650 118.673 -1.023 RESID 124 (E): HA 4.547 4.547 4.439 0.108 RESID 124 (E): C 177.173 177.173 177.627 -0.454 RESID 124 (E): CA 55.740 55.740 56.387 -0.647 RESID 124 (E): CB 30.290 30.290 30.025 0.265 RESID 124 (E): H 8.820 8.820 7.899 0.921 RESID 125 (I): N 122.410 122.410 125.418 -3.008 RESID 125 (I): HA 3.887 3.887 3.834 0.053 RESID 125 (I): C 178.479 178.479 177.363 1.116 RESID 125 (I): CA 64.710 64.710 65.303 -0.593 RESID 125 (I): CB 38.530 38.530 38.155 0.375 RESID 125 (I): H 8.640 8.640 8.578 0.062 RESID 126 (D): N 119.400 119.400 120.681 -1.281 RESID 126 (D): HA 4.313 4.313 4.362 -0.049 RESID 126 (D): C 176.586 176.586 177.741 -1.155 RESID 126 (D): CA 56.070 56.070 58.211 -2.141 RESID 126 (D): CB 40.120 40.120 40.769 -0.649 RESID 126 (D): H 8.490 8.490 8.419 0.071 RESID 127 (A): N 119.890 119.890 122.002 -2.112 RESID 127 (A): HA 3.807 3.807 4.096 -0.289 RESID 127 (A): C 179.181 179.181 179.700 -0.519 RESID 127 (A): CA 54.610 54.610 54.964 -0.354 RESID 127 (A): CB 20.110 20.110 18.515 1.595 RESID 127 (A): H 7.240 7.240 8.065 -0.825 RESID 128 (V): N 116.730 116.730 119.236 -2.506 RESID 128 (V): HA 3.142 3.142 3.652 -0.510 RESID 128 (V): C 176.945 176.945 177.309 -0.364 RESID 128 (V): CA 66.930 66.930 65.459 1.471 RESID 128 (V): CB 31.670 31.670 31.658 0.012 RESID 128 (V): H 7.340 7.340 7.528 -0.188 RESID 129 (Q): N 115.050 115.050 119.656 -4.606 RESID 129 (Q): HA 3.941 3.941 3.968 -0.027 RESID 129 (Q): C 178.764 178.764 178.516 0.248 RESID 129 (Q): CA 58.560 58.560 59.653 -1.093 RESID 129 (Q): CB 27.920 27.920 28.414 -0.494 RESID 129 (Q): H 7.280 7.280 8.451 -1.171 RESID 130 (N): N 116.050 116.050 117.412 -1.362 RESID 130 (N): HA 4.450 4.450 4.546 -0.096 RESID 130 (N): C 177.652 177.652 177.255 0.397 RESID 130 (N): CA 55.400 55.400 55.789 -0.389 RESID 130 (N): CB 37.370 37.370 38.605 -1.235 RESID 130 (N): H 7.000 7.000 7.778 -0.778 RESID 131 (A): N 124.180 124.180 123.575 0.605 RESID 131 (A): HA 4.288 4.288 4.137 0.151 RESID 131 (A): C 180.149 180.149 179.279 0.870 RESID 131 (A): CA 55.300 55.300 54.710 0.590 RESID 131 (A): CB 19.400 19.400 18.854 0.546 RESID 131 (A): H 8.340 8.340 7.471 0.869 RESID 132 (L): N 117.570 117.570 115.666 1.904 RESID 132 (L): HA 3.929 3.929 4.109 -0.180 RESID 132 (L): C 180.273 180.273 178.003 2.270 RESID 132 (L): CA 57.940 57.940 56.964 0.976 RESID 132 (L): CB 40.600 40.600 41.572 -0.972 RESID 132 (L): H 8.080 8.080 8.116 -0.036 RESID 133 (L): N 117.250 117.250 119.337 -2.087 RESID 133 (L): HA 4.347 4.347 4.211 0.136 RESID 133 (L): C 177.652 177.652 177.145 0.507 RESID 133 (L): CA 56.130 56.130 57.167 -1.037 RESID 133 (L): CB 40.630 40.630 43.142 -2.512 RESID 133 (L): H 7.250 7.250 7.199 0.051 RESID 134 (L): N 117.420 117.420 118.443 -1.023 RESID 134 (L): HA 4.509 4.509 4.540 -0.031 RESID 134 (L): C 177.787 177.787 175.225 2.562 RESID 134 (L): CA 54.430 54.430 54.404 0.026 RESID 134 (L): CB 44.540 44.540 41.647 2.893 RESID 134 (L): H 8.000 8.000 8.034 -0.034 RESID 135 (N): N 120.280 120.280 121.787 -1.507 RESID 135 (N): HA 4.344 4.344 4.792 -0.448 RESID 135 (N): C 174.454 174.454 174.326 0.128 RESID 135 (N): CA 56.680 56.680 53.392 3.288 RESID 135 (N): CB 39.440 39.440 41.047 -1.607 RESID 135 (N): H 7.520 7.520 8.675 -1.155 RESID 136 (E): N 118.740 118.740 121.497 -2.757 RESID 136 (E): HA 4.015 4.015 4.330 -0.315 RESID 136 (E): C 175.964 175.964 176.133 -0.169 RESID 136 (E): CA 59.150 59.150 57.293 1.857 RESID 136 (E): CB 29.163 29.163 28.445 0.718 RESID 136 (E): H 8.660 8.660 8.498 0.162 RESID 137 (T): N 108.510 108.510 119.050 -10.540 RESID 137 (T): HA 4.508 4.508 4.545 -0.037 RESID 137 (T): C 173.064 173.064 174.058 -0.994 RESID 137 (T): CA 61.590 61.590 62.787 -1.197 RESID 137 (T): CB 71.590 71.590 71.190 0.400 RESID 137 (T): H 7.530 7.530 8.272 -0.742 RESID 138 (E): N 119.500 119.500 123.242 -3.742 RESID 138 (E): HA 4.876 4.876 4.845 0.031 RESID 138 (E): C 175.568 175.568 173.454 2.114 RESID 138 (E): CA 55.800 55.800 55.999 -0.199 RESID 138 (E): CB 31.960 31.960 32.337 -0.378 RESID 138 (E): H 8.400 8.400 8.519 -0.119 RESID 139 (L): N 124.350 124.350 125.422 -1.072 RESID 139 (L): HA 4.475 4.475 4.706 -0.231 RESID 139 (L): C 176.818 176.818 176.000 0.818 RESID 139 (L): CA 54.020 54.020 54.018 0.002 RESID 139 (L): CB 44.650 44.650 44.523 0.127 RESID 139 (L): H 8.640 8.640 9.013 -0.373 RESID 140 (H): N 131.790 131.790 123.426 8.364 RESID 140 (H): HA 4.569 4.569 4.088 0.481 RESID 140 (H): C 176.532 176.532 174.982 1.550 RESID 140 (H): CA 56.379 56.379 57.066 -0.688 RESID 140 (H): CB 28.840 28.840 29.042 -0.202 RESID 140 (H): H 9.990 9.990 9.166 0.824 RESID 141 (G): N 102.360 102.360 102.978 -0.618 RESID 141 (G): C 173.520 173.520 174.415 -0.895 RESID 141 (G): CA 45.460 45.460 45.340 0.120 RESID 141 (G): H 8.810 8.810 8.898 -0.088 RESID 142 (R): N 118.870 118.870 119.318 -0.448 RESID 142 (R): HA 4.592 4.592 4.709 -0.117 RESID 142 (R): C 174.454 174.454 174.641 -0.187 RESID 142 (R): CA 54.160 54.160 54.124 0.036 RESID 142 (R): CB 33.620 33.620 32.582 1.038 RESID 142 (R): H 7.450 7.450 8.080 -0.630 RESID 143 (Q): N 119.460 119.460 118.536 0.924 RESID 143 (Q): HA 4.341 4.341 4.580 -0.239 RESID 143 (Q): C 175.864 175.864 174.684 1.180 RESID 143 (Q): CA 55.288 55.288 55.068 0.220 RESID 143 (Q): CB 29.500 29.500 30.510 -1.010 RESID 143 (Q): H 8.480 8.480 8.463 0.017 RESID 144 (L): N 126.570 126.570 116.963 9.607 RESID 144 (L): HA 4.499 4.499 5.118 -0.619 RESID 144 (L): C 177.321 177.321 176.172 1.149 RESID 144 (L): CA 54.785 54.785 52.531 2.254 RESID 144 (L): CB 44.220 44.220 44.235 -0.015 RESID 144 (L): H 9.120 9.120 8.204 0.916 RESID 145 (K): N 121.040 121.040 120.679 0.361 RESID 145 (K): HA 5.189 5.189 4.804 0.385 RESID 145 (K): C 177.374 177.374 174.764 2.610 RESID 145 (K): CA 53.810 53.810 55.229 -1.419 RESID 145 (K): CB 33.710 33.710 35.133 -1.423 RESID 145 (K): H 7.770 7.770 8.895 -1.125 RESID 146 (V): N 125.710 125.710 127.861 -2.151 RESID 146 (V): HA 4.966 4.966 5.399 -0.433 RESID 146 (V): C 174.315 174.315 175.522 -1.207 RESID 146 (V): CA 61.830 61.830 61.116 0.714 RESID 146 (V): CB 34.760 34.760 33.990 0.770 RESID 146 (V): H 9.150 9.150 8.880 0.270 RESID 147 (S): N 120.350 120.350 121.472 -1.122 RESID 147 (S): HA 4.785 4.785 4.786 -0.001 RESID 147 (S): C 172.875 172.875 173.903 -1.028 RESID 147 (S): CA 56.820 56.820 56.767 0.052 RESID 147 (S): CB 66.290 66.290 66.816 -0.526 RESID 147 (S): H 9.010 9.010 9.009 0.001 RESID 148 (A): N 124.950 124.950 127.209 -2.259 RESID 148 (A): HA 4.380 4.380 4.250 0.130 RESID 148 (A): C 177.449 177.449 177.907 -0.458 RESID 148 (A): CA 53.030 53.030 52.729 0.301 RESID 148 (A): CB 18.838 18.838 19.337 -0.499 RESID 148 (A): H 9.000 9.000 8.620 0.380 RESID 149 (K): N 123.420 123.420 126.113 -2.693 RESID 149 (K): HA 4.066 4.066 4.263 -0.197 RESID 149 (K): C 175.910 175.910 175.842 0.068 RESID 149 (K): CA 58.420 58.420 54.999 3.421 RESID 149 (K): CB 33.723 33.723 32.322 1.401 RESID 149 (K): H 8.200 8.200 8.576 -0.376 RESID 150 (R): N 120.500 120.500 124.254 -3.754 RESID 150 (R): HA 4.313 4.313 4.515 -0.202 RESID 150 (R): C 175.579 175.579 176.019 -0.440 RESID 150 (R): CA 55.640 55.640 54.334 1.306 RESID 150 (R): CB 30.980 30.980 28.187 2.793 RESID 150 (R): H 8.360 8.360 7.768 0.592 RESID 151 (T): N 116.330 116.330 119.017 -2.687 RESID 151 (T): HA 4.239 4.239 4.209 0.030 RESID 151 (T): C 173.848 173.848 174.114 -0.266 RESID 151 (T): CA 61.780 61.780 63.123 -1.343 RESID 151 (T): CB 69.350 69.350 69.096 0.254 RESID 151 (T): H 8.100 8.100 7.937 0.163 RESID 152 (N): N 121.180 121.180 124.796 -3.616 RESID 152 (N): HA 4.640 4.640 4.832 -0.192 RESID 152 (N): C 174.129 174.129 174.170 -0.041 RESID 152 (N): CA 53.150 53.150 52.725 0.425 RESID 152 (N): CB 38.890 38.890 40.849 -1.958 RESID 152 (N): H 8.360 8.360 8.316 0.044 RESID 153 (I): N 122.730 122.730 119.971 2.759 RESID 153 (I): HA 4.390 4.390 4.489 -0.099 RESID 153 (I): C 174.354 174.354 175.044 -0.690 RESID 153 (I): CA 58.720 58.720 59.700 -0.980 RESID 153 (I): CB 38.890 38.890 37.864 1.026 RESID 153 (I): H 8.030 8.030 8.373 -0.343 N HA C CA CB H RESID 42 (L): -0.610 -0.005 1.206 -0.028 1.104 -0.042 RESID 43 (R): -2.787 -0.048 1.195 3.566 1.356 -0.399 RESID 45 (M): 3.835 -0.113 ----- -1.549 -2.740 0.173 RESID 46 (Q): 2.050 0.159 ----- -2.269 0.822 0.137 RESID 47 (A): 0.957 -0.018 -0.399 -0.388 0.941 0.656 RESID 48 (K): 0.951 -0.197 ----- 0.104 -0.302 0.546 RESID 49 (V): 0.220 0.440 ----- -3.018 0.657 0.496 RESID 50 (E): 1.970 0.248 -0.582 -2.393 1.547 0.529 RESID 51 (K): 4.307 -0.212 -1.348 -0.743 -4.083 0.224 RESID 52 (E): 1.618 0.172 -2.689 -1.171 1.329 0.037 RESID 53 (M): 4.302 -0.114 -1.132 -2.915 0.946 0.401 RESID 54 (G): 4.952 ----- -0.138 0.620 ----- 0.534 RESID 55 (A): -0.343 -0.415 -0.554 0.764 -0.020 0.349 RESID 56 (V): 5.382 0.224 1.601 -1.394 1.421 0.545 RESID 57 (Q): 8.659 0.144 -0.712 -1.423 1.849 0.310 RESID 58 (D): 2.899 -0.624 -0.935 -1.174 -1.739 0.423 RESID 59 (S): 0.897 0.230 -1.212 -3.001 0.010 -0.086 RESID 60 (S): 1.935 -0.119 0.059 0.600 0.756 0.430 RESID 61 (S): -0.263 0.193 -1.282 -2.212 0.384 0.804 RESID 62 (T): -1.465 0.248 -1.339 -3.531 0.958 0.469 RESID 63 (S): -0.606 0.242 -0.830 -2.865 0.985 0.008 RESID 64 (A): 3.215 0.113 -0.181 -1.720 0.897 0.612 RESID 65 (T): 0.481 0.105 0.062 -2.817 1.374 0.562 RESID 66 (Q): 1.971 -0.318 0.256 0.293 -1.318 0.935 RESID 67 (A): 0.681 -0.236 0.123 -0.131 -0.415 -0.087 RESID 68 (E): 0.132 0.106 ----- -1.361 0.794 -0.459 RESID 69 (K): 0.756 0.028 -0.602 -0.516 0.581 0.022 RESID 70 (E): 3.386 -0.101 1.032 -0.083 -0.125 0.504 RESID 71 (E): 4.481 -0.309 0.195 1.343 -0.960 0.279 RESID 72 (V): 0.340 -0.403 1.743 -1.062 0.626 -0.118 RESID 73 (D): 6.091 -0.414 0.627 1.104 -0.538 -0.117 RESID 74 (S): 1.330 -0.296 -1.423 2.615 0.279 0.676 RESID 75 (R): -2.483 0.154 -0.273 1.212 0.401 -0.222 RESID 76 (S): -1.632 0.663 -0.401 0.888 0.003 -0.077 RESID 77 (I): -1.065 0.089 0.242 -0.670 -0.462 0.345 RESID 78 (Y): -2.774 0.417 -0.074 -1.073 1.358 -0.124 RESID 79 (V): -2.167 0.453 -1.000 -1.414 2.113 0.733 RESID 80 (G): -0.427 ----- -0.008 1.028 ----- 0.655 RESID 81 (N): 0.817 -0.184 -1.031 -0.824 -0.036 -0.928 RESID 82 (V): 1.116 -0.616 1.285 -0.053 -0.929 -0.562 RESID 83 (D): 9.716 1.129 ----- 1.851 2.112 0.379 RESID 84 (Y): 3.066 0.083 1.565 -0.075 -0.427 0.014 RESID 85 (A): 0.564 -0.142 1.673 1.212 -0.027 1.376 RESID 86 (C): -1.902 -0.021 -0.012 1.828 -0.303 0.292 RESID 87 (T): -2.872 0.161 0.377 -0.069 -0.198 -0.705 RESID 88 (P): ----- -0.097 ----- 0.305 -0.485 ----- RESID 89 (E): -0.418 -0.048 -0.163 0.940 -0.004 -0.286 RESID 90 (E): 3.844 -0.091 1.278 0.557 1.988 -0.019 RESID 91 (V): -0.638 0.174 0.098 1.504 -0.382 0.584 RESID 92 (Q): 0.638 -0.276 -0.456 1.826 -0.349 0.614 RESID 93 (Q): -1.187 -0.033 -0.102 0.530 -0.105 0.305 RESID 94 (H): -0.536 -0.261 -1.424 0.319 1.974 0.292 RESID 95 (F): ----- -0.206 ----- 2.114 3.403 ----- RESID 96 (Q): 0.372 -0.283 -1.132 0.375 -0.384 0.166 RESID 97 (S): -1.144 0.058 0.689 -1.183 -0.959 0.363 RESID 98 (C): 1.258 -0.525 -0.800 0.771 -1.157 0.584 RESID 99 (G): -1.364 ----- -1.938 -0.545 ----- -0.693 RESID 100 (T): 0.655 0.343 1.560 1.636 -0.688 2.038 RESID 101 (V): 6.985 -0.486 0.917 3.514 -1.402 1.254 RESID 102 (N): -0.341 -0.193 -0.193 -1.149 0.246 0.150 RESID 103 (R): -3.205 -0.258 -0.106 0.826 0.097 -0.389 RESID 104 (V): 3.123 -0.352 -0.018 0.739 -1.362 0.207 RESID 105 (T): -0.668 -0.028 1.209 0.082 -0.133 1.392 RESID 106 (I): 2.457 -0.699 1.627 2.325 -3.421 0.808 RESID 107 (L): 1.195 -0.540 1.648 0.625 -5.518 -0.986 RESID 108 (T): 0.703 0.484 1.612 -1.876 3.254 0.344 RESID 109 (D): -5.125 0.049 2.962 -2.257 -0.357 0.041 RESID 110 (K): ----- -0.483 ----- 2.231 -1.234 ----- RESID 111 (F): -0.766 -0.004 0.009 -0.874 -1.314 -0.597 RESID 112 (G): 0.903 ----- 0.271 0.576 ----- 0.111 RESID 113 (Q): 1.870 -0.122 0.097 0.472 -0.797 -0.397 RESID 114 (P): ----- -0.003 ----- -0.365 0.952 ----- RESID 115 (K): -6.614 0.226 -1.158 -0.369 1.159 0.138 RESID 116 (G): 2.057 ----- -1.506 0.669 ----- 0.737 RESID 117 (F): -7.349 1.201 -0.142 -2.089 5.177 -0.120 RESID 118 (A): -7.964 0.222 0.440 -0.319 0.664 1.465 RESID 119 (Y): 2.069 0.544 2.590 -1.524 -0.298 1.092 RESID 120 (V): 3.479 -0.921 -2.516 1.983 -1.503 0.104 RESID 121 (E): 5.731 -0.392 0.871 0.259 -0.869 -0.205 RESID 122 (F): 7.416 0.398 1.065 0.197 -0.754 0.910 RESID 123 (V): -1.187 -0.154 0.625 1.876 1.510 1.297 RESID 124 (E): -1.023 0.108 -0.454 -0.647 0.265 0.921 RESID 125 (I): -3.008 0.053 1.116 -0.593 0.375 0.062 RESID 126 (D): -1.281 -0.049 -1.155 -2.141 -0.649 0.071 RESID 127 (A): -2.112 -0.289 -0.519 -0.354 1.595 -0.825 RESID 128 (V): -2.506 -0.510 -0.364 1.471 0.012 -0.188 RESID 129 (Q): -4.606 -0.027 0.248 -1.093 -0.494 -1.171 RESID 130 (N): -1.362 -0.096 0.397 -0.389 -1.235 -0.778 RESID 131 (A): 0.605 0.151 0.870 0.590 0.546 0.869 RESID 132 (L): 1.904 -0.180 2.270 0.976 -0.972 -0.036 RESID 133 (L): -2.087 0.136 0.507 -1.037 -2.512 0.051 RESID 134 (L): -1.023 -0.031 2.562 0.026 2.893 -0.034 RESID 135 (N): -1.507 -0.448 0.128 3.288 -1.607 -1.155 RESID 136 (E): -2.757 -0.315 -0.169 1.857 0.718 0.162 RESID 137 (T): -10.540 -0.037 -0.994 -1.197 0.400 -0.742 RESID 138 (E): -3.742 0.031 2.114 -0.199 -0.378 -0.119 RESID 139 (L): -1.072 -0.231 0.818 0.002 0.127 -0.373 RESID 140 (H): 8.364 0.481 1.550 -0.688 -0.202 0.824 RESID 141 (G): -0.618 ----- -0.895 0.120 ----- -0.088 RESID 142 (R): -0.448 -0.117 -0.187 0.036 1.038 -0.630 RESID 143 (Q): 0.924 -0.239 1.180 0.220 -1.010 0.017 RESID 144 (L): 9.607 -0.619 1.149 2.254 -0.015 0.916 RESID 145 (K): 0.361 0.385 2.610 -1.419 -1.423 -1.125 RESID 146 (V): -2.151 -0.433 -1.207 0.714 0.770 0.270 RESID 147 (S): -1.122 -0.001 -1.028 0.052 -0.526 0.001 RESID 148 (A): -2.259 0.130 -0.458 0.301 -0.499 0.380 RESID 149 (K): -2.693 -0.197 0.068 3.421 1.401 -0.376 RESID 150 (R): -3.754 -0.202 -0.440 1.306 2.793 0.592 RESID 151 (T): -2.687 0.030 -0.266 -1.343 0.254 0.163 RESID 152 (N): -3.616 -0.192 -0.041 0.425 -1.958 0.044 RESID 153 (I): 2.759 -0.099 -0.690 -0.980 1.026 -0.343 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 108 Average Difference: -0.292 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 117 Average Difference: 0.034 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 102 Average Difference: -0.132 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 112 Average Difference: 0.019 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 106 Average Difference: -0.065 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 108 Average Difference: -0.176 +/- 0.588 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 120.952 2.473 RESID 41 (A): HA 4.053 4.053 4.647 -0.594 RESID 41 (A): C 177.959 177.959 176.250 1.709 RESID 41 (A): CA 52.695 52.695 51.696 1.000 RESID 41 (A): CB 18.996 18.996 20.535 -1.539 RESID 41 (A): H 7.929 7.929 8.100 -0.171 RESID 42 (L): N 120.311 120.311 120.839 -0.528 RESID 42 (L): HA 4.319 4.319 4.385 -0.066 RESID 42 (L): C 177.579 177.579 176.370 1.209 RESID 42 (L): CA 55.743 55.743 55.330 0.413 RESID 42 (L): CB 41.950 41.950 41.033 0.917 RESID 42 (L): H 8.136 8.136 8.163 -0.027 RESID 43 (R): N 121.516 121.516 124.617 -3.101 RESID 43 (R): HA 4.343 4.343 4.409 -0.066 RESID 43 (R): C 177.096 177.096 175.814 1.282 RESID 43 (R): CA 59.676 59.676 55.816 3.860 RESID 43 (R): CB 32.908 32.908 31.301 1.607 RESID 43 (R): H 8.050 8.050 8.363 -0.313 RESID 45 (M): N 119.460 119.460 114.072 5.388 RESID 45 (M): HA 4.338 4.338 4.719 -0.381 RESID 45 (M): CA 56.060 56.060 56.776 -0.716 RESID 45 (M): CB 29.770 29.770 32.980 -3.210 RESID 45 (M): H 8.480 8.480 8.204 0.276 RESID 46 (Q): N 122.270 122.270 120.864 1.406 RESID 46 (Q): HA 4.330 4.330 4.183 0.147 RESID 46 (Q): CA 55.898 55.898 58.678 -2.780 RESID 46 (Q): CB 28.840 28.840 28.129 0.711 RESID 46 (Q): H 8.430 8.430 8.553 -0.123 RESID 47 (A): N 122.720 122.720 121.157 1.563 RESID 47 (A): HA 4.226 4.226 4.172 0.054 RESID 47 (A): C 177.804 177.804 178.125 -0.321 RESID 47 (A): CA 53.096 53.096 53.812 -0.716 RESID 47 (A): CB 19.380 19.380 18.210 1.169 RESID 47 (A): H 8.280 8.280 8.264 0.016 RESID 48 (K): N 119.580 119.580 119.183 0.397 RESID 48 (K): HA 4.012 4.012 4.271 -0.259 RESID 48 (K): CA 57.290 57.290 56.487 0.803 RESID 48 (K): CB 32.085 32.085 32.416 -0.331 RESID 48 (K): H 8.080 8.080 7.492 0.588 RESID 49 (V): N 121.030 121.030 120.372 0.658 RESID 49 (V): HA 4.070 4.070 3.741 0.329 RESID 49 (V): CA 62.291 62.291 64.598 -2.307 RESID 49 (V): CB 32.550 32.550 31.857 0.693 RESID 49 (V): H 8.090 8.090 7.559 0.531 RESID 50 (E): N 118.970 118.970 118.192 0.778 RESID 50 (E): HA 4.305 4.305 4.112 0.193 RESID 50 (E): C 176.820 176.820 177.417 -0.597 RESID 50 (E): CA 56.334 56.334 58.771 -2.437 RESID 50 (E): CB 31.026 31.026 29.478 1.548 RESID 50 (E): H 8.250 8.250 7.931 0.319 RESID 51 (K): N 121.840 121.840 118.054 3.786 RESID 51 (K): HA 4.192 4.192 4.336 -0.144 RESID 51 (K): C 177.652 177.652 177.953 -0.301 RESID 51 (K): CA 57.012 57.012 57.842 -0.830 RESID 51 (K): CB 29.520 29.520 33.804 -4.284 RESID 51 (K): H 8.010 8.010 7.880 0.130 RESID 52 (E): N 121.184 121.184 118.772 2.412 RESID 52 (E): HA 4.296 4.296 4.287 0.009 RESID 52 (E): C 176.384 176.384 178.381 -1.997 RESID 52 (E): CA 57.415 57.415 56.430 0.985 RESID 52 (E): CB 30.386 30.386 28.612 1.774 RESID 52 (E): H 8.285 8.285 8.092 0.193 RESID 53 (M): N 121.967 121.967 117.775 4.192 RESID 53 (M): HA 4.273 4.273 4.382 -0.109 RESID 53 (M): C 176.401 176.401 177.586 -1.185 RESID 53 (M): CA 55.186 55.186 58.120 -2.934 RESID 53 (M): CB 33.173 33.173 31.759 1.413 RESID 53 (M): H 8.255 8.255 7.628 0.627 RESID 54 (G): N 110.280 110.280 105.843 4.437 RESID 54 (G): C 174.176 174.176 174.208 -0.032 RESID 54 (G): CA 45.520 45.520 44.671 0.849 RESID 54 (G): H 8.500 8.500 8.138 0.362 RESID 55 (A): N 123.420 123.420 123.652 -0.232 RESID 55 (A): HA 4.363 4.363 5.040 -0.677 RESID 55 (A): C 177.558 177.558 177.573 -0.015 RESID 55 (A): CA 52.550 52.550 50.653 1.897 RESID 55 (A): CB 19.250 19.250 19.666 -0.416 RESID 55 (A): H 7.940 7.940 7.429 0.511 RESID 56 (V): N 119.580 119.580 116.108 3.472 RESID 56 (V): HA 4.126 4.126 3.791 0.335 RESID 56 (V): C 178.069 178.069 176.481 1.588 RESID 56 (V): CA 62.470 62.470 64.581 -2.111 RESID 56 (V): CB 32.890 32.890 31.235 1.655 RESID 56 (V): H 8.080 8.080 7.594 0.486 RESID 57 (Q): N 124.180 124.180 116.688 7.492 RESID 57 (Q): HA 4.285 4.285 4.130 0.155 RESID 57 (Q): C 175.606 175.606 177.151 -1.545 RESID 57 (Q): CA 56.080 56.080 59.062 -2.982 RESID 57 (Q): CB 29.890 29.890 28.274 1.616 RESID 57 (Q): H 8.450 8.450 8.172 0.278 RESID 58 (D): N 122.320 122.320 119.575 2.745 RESID 58 (D): HA 4.140 4.140 4.691 -0.551 RESID 58 (D): C 176.480 176.480 177.888 -1.408 RESID 58 (D): CA 54.240 54.240 55.581 -1.341 RESID 58 (D): CB 41.380 41.380 42.172 -0.792 RESID 58 (D): H 8.420 8.420 7.991 0.429 RESID 59 (S): N 117.270 117.270 117.172 0.098 RESID 59 (S): HA 4.480 4.480 4.336 0.144 RESID 59 (S): C 174.918 174.918 175.554 -0.636 RESID 59 (S): CA 58.690 58.690 61.609 -2.919 RESID 59 (S): CB 63.700 63.700 63.607 0.093 RESID 59 (S): H 8.430 8.430 8.473 -0.043 RESID 60 (S): N 117.890 117.890 115.674 2.216 RESID 60 (S): HA 4.460 4.460 4.770 -0.310 RESID 60 (S): C 174.868 174.868 175.155 -0.287 RESID 60 (S): CA 59.070 59.070 57.976 1.094 RESID 60 (S): CB 63.800 63.800 62.309 1.491 RESID 60 (S): H 8.450 8.450 8.354 0.096 RESID 61 (S): N 117.500 117.500 117.330 0.170 RESID 61 (S): HA 4.627 4.627 4.440 0.187 RESID 61 (S): C 174.819 174.819 176.114 -1.295 RESID 61 (S): CA 58.760 58.760 60.624 -1.865 RESID 61 (S): CB 63.670 63.670 63.085 0.585 RESID 61 (S): H 8.280 8.280 7.756 0.524 RESID 62 (T): N 115.660 115.660 117.776 -2.116 RESID 62 (T): HA 4.382 4.382 4.193 0.189 RESID 62 (T): C 174.830 174.830 175.929 -1.099 RESID 62 (T): CA 62.000 62.000 65.859 -3.859 RESID 62 (T): CB 69.680 69.680 68.461 1.219 RESID 62 (T): H 8.160 8.160 7.739 0.421 RESID 63 (S): N 118.100 118.100 118.655 -0.555 RESID 63 (S): HA 4.453 4.453 4.043 0.410 RESID 63 (S): C 174.634 174.634 175.250 -0.616 RESID 63 (S): CA 58.590 58.590 61.288 -2.698 RESID 63 (S): CB 63.580 63.580 62.746 0.834 RESID 63 (S): H 8.290 8.290 7.551 0.739 RESID 64 (A): N 126.120 126.120 123.764 2.356 RESID 64 (A): HA 4.407 4.407 4.083 0.324 RESID 64 (A): C 178.376 178.376 178.630 -0.254 RESID 64 (A): CA 53.110 53.110 54.953 -1.843 RESID 64 (A): CB 19.350 19.350 18.358 0.992 RESID 64 (A): H 8.300 8.300 7.843 0.457 RESID 65 (T): N 112.880 112.880 112.180 0.700 RESID 65 (T): HA 4.288 4.288 4.101 0.187 RESID 65 (T): C 175.222 175.222 174.519 0.703 RESID 65 (T): CA 62.200 62.200 65.807 -3.607 RESID 65 (T): CB 70.040 70.040 68.465 1.575 RESID 65 (T): H 8.200 8.200 7.766 0.434 RESID 66 (Q): N 122.291 122.291 120.112 2.179 RESID 66 (Q): HA 4.100 4.100 4.933 -0.833 RESID 66 (Q): C 176.660 176.660 176.816 -0.156 RESID 66 (Q): CA 57.275 57.275 57.785 -0.510 RESID 66 (Q): CB 28.326 28.326 30.161 -1.835 RESID 66 (Q): H 8.418 8.418 7.414 1.004 RESID 67 (A): N 122.730 122.730 123.044 -0.314 RESID 67 (A): HA 4.052 4.052 4.524 -0.472 RESID 67 (A): C 179.462 179.462 179.493 -0.031 RESID 67 (A): CA 54.071 54.071 54.131 -0.060 RESID 67 (A): CB 18.405 18.405 18.696 -0.291 RESID 67 (A): H 8.284 8.284 8.635 -0.351 RESID 68 (E): N 119.592 119.592 119.674 -0.082 RESID 68 (E): HA 4.079 4.079 4.092 -0.013 RESID 68 (E): CA 57.847 57.847 58.532 -0.685 RESID 68 (E): CB 29.997 29.997 29.371 0.626 RESID 68 (E): H 8.078 8.078 8.200 -0.122 RESID 69 (K): N 121.015 121.015 120.233 0.782 RESID 69 (K): HA 4.004 4.004 4.006 -0.002 RESID 69 (K): C 177.871 177.871 178.561 -0.690 RESID 69 (K): CA 58.544 58.544 58.977 -0.434 RESID 69 (K): CB 32.503 32.503 31.947 0.556 RESID 69 (K): H 8.090 8.090 8.211 -0.121 RESID 70 (E): N 118.996 118.996 118.395 0.601 RESID 70 (E): HA 4.029 4.029 3.978 0.051 RESID 70 (E): C 178.364 178.364 178.462 -0.098 RESID 70 (E): CA 58.669 58.669 59.873 -1.204 RESID 70 (E): CB 29.550 29.550 29.535 0.015 RESID 70 (E): H 8.251 8.251 7.766 0.485 RESID 71 (E): N 121.851 121.851 119.310 2.541 RESID 71 (E): HA 4.020 4.020 4.164 -0.144 RESID 71 (E): C 178.705 178.705 178.818 -0.113 RESID 71 (E): CA 59.365 59.365 58.848 0.517 RESID 71 (E): CB 29.411 29.411 29.402 0.009 RESID 71 (E): H 8.005 8.005 7.906 0.099 RESID 72 (V): N 120.572 120.572 120.806 -0.234 RESID 72 (V): HA 3.659 3.659 4.051 -0.392 RESID 72 (V): C 179.869 179.869 178.358 1.511 RESID 72 (V): CA 65.318 65.318 66.571 -1.253 RESID 72 (V): CB 32.241 32.241 31.669 0.573 RESID 72 (V): H 7.844 7.844 8.172 -0.328 RESID 73 (D): N 123.749 123.749 117.910 5.839 RESID 73 (D): HA 4.107 4.107 4.514 -0.407 RESID 73 (D): C 178.853 178.853 177.007 1.846 RESID 73 (D): CA 57.833 57.833 56.486 1.347 RESID 73 (D): CB 39.721 39.721 40.864 -1.143 RESID 73 (D): H 8.602 8.602 8.608 -0.006 RESID 74 (S): N 115.484 115.484 112.194 3.290 RESID 74 (S): HA 4.308 4.308 4.628 -0.320 RESID 74 (S): C 173.357 173.357 174.475 -1.118 RESID 74 (S): CA 61.037 61.037 59.063 1.974 RESID 74 (S): CB 63.406 63.406 63.924 -0.518 RESID 74 (S): H 8.098 8.098 7.371 0.727 RESID 75 (R): N 118.929 118.929 121.032 -2.103 RESID 75 (R): HA 4.698 4.698 4.545 0.153 RESID 75 (R): C 174.593 174.593 174.697 -0.104 RESID 75 (R): CA 55.882 55.882 54.788 1.095 RESID 75 (R): CB 30.665 30.665 29.473 1.192 RESID 75 (R): H 7.295 7.295 7.446 -0.151 RESID 76 (S): N 112.430 112.430 114.051 -1.621 RESID 76 (S): HA 6.060 6.060 5.537 0.523 RESID 76 (S): C 172.876 172.876 173.140 -0.264 RESID 76 (S): CA 57.140 57.140 56.257 0.883 RESID 76 (S): CB 66.790 66.790 67.252 -0.462 RESID 76 (S): H 7.480 7.480 7.467 0.013 RESID 77 (I): N 113.480 113.480 114.943 -1.463 RESID 77 (I): HA 5.040 5.040 4.958 0.082 RESID 77 (I): C 173.901 173.901 173.772 0.129 RESID 77 (I): CA 59.300 59.300 60.240 -0.940 RESID 77 (I): CB 41.100 41.100 41.456 -0.356 RESID 77 (I): H 8.910 8.910 8.513 0.397 RESID 78 (Y): N 123.410 123.410 127.136 -3.726 RESID 78 (Y): HA 5.288 5.288 4.782 0.506 RESID 78 (Y): C 173.904 173.904 173.927 -0.023 RESID 78 (Y): CA 56.100 56.100 56.900 -0.800 RESID 78 (Y): CB 41.270 41.270 39.794 1.476 RESID 78 (Y): H 9.200 9.200 9.255 -0.055 RESID 79 (V): N 127.570 127.570 129.443 -1.873 RESID 79 (V): HA 4.903 4.903 4.388 0.515 RESID 79 (V): C 174.037 174.037 174.779 -0.742 RESID 79 (V): CA 60.220 60.220 61.348 -1.128 RESID 79 (V): CB 33.800 33.800 31.750 2.050 RESID 79 (V): H 9.020 9.020 8.645 0.375 RESID 80 (G): N 112.870 112.870 112.948 -0.078 RESID 80 (G): C 173.042 173.042 173.122 -0.080 RESID 80 (G): CA 43.730 43.730 42.263 1.467 RESID 80 (G): H 9.660 9.660 8.818 0.842 RESID 81 (N): N 116.490 116.490 115.635 0.855 RESID 81 (N): HA 4.187 4.187 4.577 -0.390 RESID 81 (N): C 173.561 173.561 174.487 -0.926 RESID 81 (N): CA 53.290 53.290 54.158 -0.868 RESID 81 (N): CB 37.640 37.640 37.861 -0.221 RESID 81 (N): H 7.910 7.910 8.961 -1.051 RESID 82 (V): N 116.730 116.730 115.526 1.204 RESID 82 (V): HA 3.415 3.415 4.084 -0.669 RESID 82 (V): C 176.957 176.957 175.507 1.450 RESID 82 (V): CA 61.610 61.610 61.764 -0.154 RESID 82 (V): CB 31.660 31.660 32.643 -0.983 RESID 82 (V): H 7.340 7.340 8.185 -0.845 RESID 83 (D): N 130.560 130.560 121.663 8.897 RESID 83 (D): HA 5.600 5.600 4.475 1.125 RESID 83 (D): CA 55.780 55.780 54.047 1.732 RESID 83 (D): CB 44.330 44.330 42.494 1.836 RESID 83 (D): H 8.870 8.870 8.557 0.313 RESID 84 (Y): N 125.410 125.410 120.936 4.474 RESID 84 (Y): HA 4.389 4.389 4.208 0.181 RESID 84 (Y): C 176.793 176.793 174.924 1.869 RESID 84 (Y): CA 58.920 58.920 58.886 0.034 RESID 84 (Y): CB 37.110 37.110 37.768 -0.658 RESID 84 (Y): H 8.160 8.160 8.030 0.130 RESID 85 (A): N 120.500 120.500 120.061 0.439 RESID 85 (A): HA 4.258 4.258 4.428 -0.170 RESID 85 (A): C 178.380 178.380 176.915 1.465 RESID 85 (A): CA 52.010 52.010 51.062 0.948 RESID 85 (A): CB 19.060 19.060 18.961 0.099 RESID 85 (A): H 8.770 8.770 8.110 0.660 RESID 86 (C): N 117.350 117.350 118.553 -1.203 RESID 86 (C): HA 4.340 4.340 4.459 -0.119 RESID 86 (C): C 174.871 174.871 175.076 -0.205 RESID 86 (C): CA 60.640 60.640 58.145 2.495 RESID 86 (C): CB 27.700 27.700 28.131 -0.431 RESID 86 (C): H 7.610 7.610 7.187 0.423 RESID 87 (T): N 114.580 114.580 117.277 -2.697 RESID 87 (T): HA 4.811 4.811 4.796 0.015 RESID 87 (T): C 174.044 174.044 173.939 0.105 RESID 87 (T): CA 58.900 58.900 58.571 0.329 RESID 87 (T): CB 68.920 68.920 69.616 -0.696 RESID 87 (T): H 8.170 8.170 9.237 -1.067 RESID 88 (P): HA 3.990 3.990 4.118 -0.128 RESID 88 (P): CA 65.876 65.876 65.655 0.221 RESID 88 (P): CB 31.403 31.403 31.825 -0.422 RESID 89 (E): N 116.830 116.830 118.527 -1.697 RESID 89 (E): HA 4.014 4.014 3.995 0.019 RESID 89 (E): C 178.625 178.625 178.794 -0.169 RESID 89 (E): CA 60.750 60.750 60.141 0.609 RESID 89 (E): CB 28.880 28.880 29.194 -0.314 RESID 89 (E): H 8.730 8.730 8.934 -0.204 RESID 90 (E): N 121.420 121.420 117.697 3.723 RESID 90 (E): HA 4.007 4.007 4.166 -0.159 RESID 90 (E): C 179.643 179.643 178.143 1.500 RESID 90 (E): CA 59.460 59.460 58.897 0.563 RESID 90 (E): CB 31.050 31.050 29.175 1.875 RESID 90 (E): H 7.910 7.910 7.887 0.023 RESID 91 (V): N 119.490 119.490 118.679 0.811 RESID 91 (V): HA 3.583 3.583 3.469 0.114 RESID 91 (V): C 177.513 177.513 177.231 0.282 RESID 91 (V): CA 66.740 66.740 65.182 1.558 RESID 91 (V): CB 31.280 31.280 32.122 -0.842 RESID 91 (V): H 7.580 7.580 6.893 0.687 RESID 92 (Q): N 119.870 119.870 118.991 0.879 RESID 92 (Q): HA 3.696 3.696 4.025 -0.329 RESID 92 (Q): C 177.791 177.791 178.031 -0.240 RESID 92 (Q): CA 60.560 60.560 58.635 1.925 RESID 92 (Q): CB 27.620 27.620 28.404 -0.784 RESID 92 (Q): H 8.750 8.750 8.176 0.574 RESID 93 (Q): N 116.050 116.050 115.866 0.184 RESID 93 (Q): HA 4.005 4.005 4.141 -0.136 RESID 93 (Q): C 177.995 177.995 177.350 0.645 RESID 93 (Q): CA 58.650 58.650 57.796 0.854 RESID 93 (Q): CB 28.290 28.290 28.696 -0.406 RESID 93 (Q): H 8.370 8.370 7.968 0.402 RESID 94 (H): N 119.340 119.340 118.376 0.964 RESID 94 (H): HA 4.046 4.046 4.389 -0.343 RESID 94 (H): C 176.123 176.123 176.793 -0.670 RESID 94 (H): CA 59.600 59.600 59.160 0.440 RESID 94 (H): CB 32.070 32.070 30.119 1.951 RESID 94 (H): H 7.720 7.720 7.468 0.253 RESID 95 (F): HA 4.550 4.550 4.852 -0.302 RESID 95 (F): CA 58.862 58.862 56.433 2.429 RESID 95 (F): CB 40.836 40.836 38.015 2.821 RESID 96 (Q): N 120.730 120.730 119.917 0.813 RESID 96 (Q): HA 4.162 4.162 4.435 -0.273 RESID 96 (Q): C 176.205 176.205 176.757 -0.552 RESID 96 (Q): CA 58.720 58.720 58.424 0.296 RESID 96 (Q): CB 27.910 27.910 28.326 -0.416 RESID 96 (Q): H 7.800 7.800 7.769 0.031 RESID 97 (S): N 113.500 113.500 113.814 -0.314 RESID 97 (S): HA 4.318 4.318 4.253 0.065 RESID 97 (S): C 175.901 175.901 175.222 0.679 RESID 97 (S): CA 59.720 59.720 60.490 -0.770 RESID 97 (S): CB 62.380 62.380 63.276 -0.896 RESID 97 (S): H 8.380 8.380 8.188 0.192 RESID 98 (C): N 119.480 119.480 118.269 1.211 RESID 98 (C): HA 4.076 4.076 4.630 -0.554 RESID 98 (C): C 173.946 173.946 174.704 -0.758 RESID 98 (C): CA 61.130 61.130 60.256 0.874 RESID 98 (C): CB 28.890 28.890 30.241 -1.351 RESID 98 (C): H 8.180 8.180 7.565 0.615 RESID 99 (G): N 104.740 104.740 106.699 -1.959 RESID 99 (G): C 170.284 170.284 172.165 -1.881 RESID 99 (G): CA 44.340 44.340 44.434 -0.094 RESID 99 (G): H 7.370 7.370 8.123 -0.753 RESID 100 (T): N 118.030 118.030 117.300 0.730 RESID 100 (T): HA 4.276 4.276 3.967 0.309 RESID 100 (T): C 175.012 175.012 173.682 1.330 RESID 100 (T): CA 63.640 63.640 62.035 1.605 RESID 100 (T): CB 68.070 68.070 68.766 -0.696 RESID 100 (T): H 10.040 10.040 7.918 2.122 RESID 101 (V): N 130.480 130.480 123.318 7.162 RESID 101 (V): HA 3.740 3.740 4.267 -0.527 RESID 101 (V): C 175.150 175.150 174.327 0.823 RESID 101 (V): CA 63.410 63.410 60.413 2.997 RESID 101 (V): CB 32.480 32.480 33.653 -1.173 RESID 101 (V): H 9.160 9.160 8.115 1.045 RESID 102 (N): N 127.580 127.580 128.192 -0.612 RESID 102 (N): HA 4.781 4.781 5.191 -0.410 RESID 102 (N): C 174.958 174.958 174.785 0.173 RESID 102 (N): CA 53.820 53.820 55.151 -1.331 RESID 102 (N): CB 40.800 40.800 40.902 -0.102 RESID 102 (N): H 9.510 9.510 9.361 0.149 RESID 103 (R): N 115.420 115.420 117.620 -2.200 RESID 103 (R): HA 4.424 4.424 4.691 -0.267 RESID 103 (R): C 173.481 173.481 173.323 0.158 RESID 103 (R): CA 56.220 56.220 55.594 0.626 RESID 103 (R): CB 33.790 33.790 34.913 -1.123 RESID 103 (R): H 7.460 7.460 7.802 -0.342 RESID 104 (V): N 125.340 125.340 123.045 2.295 RESID 104 (V): HA 4.623 4.623 5.031 -0.408 RESID 104 (V): C 174.574 174.574 174.439 0.135 RESID 104 (V): CA 61.340 61.340 60.920 0.420 RESID 104 (V): CB 34.240 34.240 35.212 -0.972 RESID 104 (V): H 8.680 8.680 8.657 0.023 RESID 105 (T): N 123.560 123.560 124.511 -0.951 RESID 105 (T): HA 4.505 4.505 4.616 -0.111 RESID 105 (T): C 173.548 173.548 173.299 0.249 RESID 105 (T): CA 61.250 61.250 61.641 -0.391 RESID 105 (T): CB 70.950 70.950 70.310 0.640 RESID 105 (T): H 8.950 8.950 7.532 1.418 RESID 106 (I): N 128.490 128.490 127.424 1.066 RESID 106 (I): HA 4.113 4.113 4.996 -0.883 RESID 106 (I): C 175.683 175.683 174.359 1.324 RESID 106 (I): CA 61.250 61.250 59.313 1.937 RESID 106 (I): CB 37.080 37.080 40.448 -3.368 RESID 106 (I): H 9.090 9.090 8.521 0.569 RESID 107 (L): N 129.960 129.960 129.307 0.653 RESID 107 (L): HA 4.371 4.371 4.946 -0.575 RESID 107 (L): C 176.597 176.597 174.920 1.677 RESID 107 (L): CA 54.764 54.764 54.247 0.517 RESID 107 (L): CB 41.380 41.380 46.646 -5.266 RESID 107 (L): H 8.100 8.100 9.199 -1.099 RESID 108 (T): N 120.520 120.520 119.559 0.961 RESID 108 (T): HA 5.052 5.052 4.435 0.617 RESID 108 (T): C 174.742 174.742 173.003 1.739 RESID 108 (T): CA 59.150 59.150 61.296 -2.146 RESID 108 (T): CB 72.610 72.610 69.420 3.190 RESID 108 (T): H 8.770 8.770 8.316 0.454 RESID 109 (D): N 120.490 120.490 125.396 -4.906 RESID 109 (D): HA 4.699 4.699 4.557 0.142 RESID 109 (D): C 178.486 178.486 175.705 2.781 RESID 109 (D): CA 52.180 52.180 54.051 -1.871 RESID 109 (D): CB 41.900 41.900 42.206 -0.306 RESID 109 (D): H 8.780 8.780 8.530 0.250 RESID 110 (K): HA 4.046 4.046 4.518 -0.472 RESID 110 (K): CA 58.126 58.126 55.999 2.127 RESID 110 (K): CB 31.111 31.111 32.368 -1.257 RESID 111 (F): N 119.280 119.280 119.716 -0.436 RESID 111 (F): HA 4.739 4.739 4.759 -0.020 RESID 111 (F): C 176.204 176.204 176.168 0.036 RESID 111 (F): CA 57.000 57.000 57.890 -0.890 RESID 111 (F): CB 38.870 38.870 40.330 -1.460 RESID 111 (F): H 8.140 8.140 8.999 -0.859 RESID 112 (G): N 108.500 108.500 107.374 1.126 RESID 112 (G): C 174.044 174.044 173.792 0.252 RESID 112 (G): CA 45.310 45.310 44.810 0.500 RESID 112 (G): H 8.160 8.160 7.804 0.356 RESID 113 (Q): N 121.800 121.800 120.266 1.534 RESID 113 (Q): HA 4.657 4.657 4.792 -0.135 RESID 113 (Q): C 173.975 173.975 173.564 0.411 RESID 113 (Q): CA 52.860 52.860 52.322 0.538 RESID 113 (Q): CB 28.210 28.210 29.020 -0.810 RESID 113 (Q): H 8.550 8.550 8.595 -0.045 RESID 114 (P): HA 4.375 4.375 4.311 0.064 RESID 114 (P): CA 63.139 63.139 63.269 -0.130 RESID 114 (P): CB 32.503 32.503 32.156 0.347 RESID 115 (K): N 118.340 118.340 122.859 -4.519 RESID 115 (K): HA 4.476 4.476 3.906 0.570 RESID 115 (K): C 176.793 176.793 177.672 -0.879 RESID 115 (K): CA 56.210 56.210 56.162 0.048 RESID 115 (K): CB 34.450 34.450 33.377 1.073 RESID 115 (K): H 8.230 8.230 8.038 0.192 RESID 116 (G): N 108.590 108.590 106.047 2.543 RESID 116 (G): C 173.334 173.334 174.945 -1.611 RESID 116 (G): CA 45.450 45.450 44.903 0.547 RESID 116 (G): H 8.970 8.970 8.106 0.864 RESID 117 (F): N 115.720 115.720 122.236 -6.516 RESID 117 (F): HA 5.602 5.602 4.466 1.136 RESID 117 (F): C 173.203 173.203 174.788 -1.585 RESID 117 (F): CA 55.280 55.280 56.793 -1.513 RESID 117 (F): CB 44.290 44.290 37.362 6.928 RESID 117 (F): H 7.390 7.390 7.451 -0.061 RESID 118 (A): N 120.800 120.800 126.818 -6.018 RESID 118 (A): HA 5.216 5.216 5.649 -0.433 RESID 118 (A): C 175.150 175.150 175.033 0.117 RESID 118 (A): CA 50.100 50.100 50.717 -0.617 RESID 118 (A): CB 23.490 23.490 23.527 -0.038 RESID 118 (A): H 9.290 9.290 8.242 1.048 RESID 119 (Y): N 116.410 116.410 115.157 1.253 RESID 119 (Y): HA 5.929 5.929 5.557 0.372 RESID 119 (Y): C 176.163 176.163 173.460 2.703 RESID 119 (Y): CA 54.730 54.730 56.367 -1.637 RESID 119 (Y): CB 40.530 40.530 41.235 -0.705 RESID 119 (Y): H 8.690 8.690 7.934 0.756 RESID 120 (V): N 122.040 122.040 119.108 2.932 RESID 120 (V): HA 4.313 4.313 5.250 -0.937 RESID 120 (V): C 172.571 172.571 175.097 -2.526 RESID 120 (V): CA 61.570 61.570 59.555 2.015 RESID 120 (V): CB 33.090 33.090 34.431 -1.341 RESID 120 (V): H 8.180 8.180 8.085 0.095 RESID 121 (E): N 127.660 127.660 123.369 4.291 RESID 121 (E): HA 4.756 4.756 5.221 -0.465 RESID 121 (E): C 175.608 175.608 174.735 0.873 RESID 121 (E): CA 54.320 54.320 54.060 0.259 RESID 121 (E): CB 32.770 32.770 33.566 -0.796 RESID 121 (E): H 8.540 8.540 8.908 -0.368 RESID 122 (F): N 127.040 127.040 119.441 7.599 RESID 122 (F): HA 5.243 5.243 4.925 0.318 RESID 122 (F): C 175.428 175.428 174.229 1.199 RESID 122 (F): CA 56.960 56.960 56.761 0.199 RESID 122 (F): CB 41.970 41.970 43.152 -1.182 RESID 122 (F): H 9.140 9.140 8.356 0.784 RESID 123 (V): N 119.520 119.520 120.973 -1.453 RESID 123 (V): HA 3.707 3.707 3.866 -0.159 RESID 123 (V): C 176.096 176.096 175.531 0.565 RESID 123 (V): CA 65.913 65.913 64.152 1.761 RESID 123 (V): CB 33.312 33.312 32.030 1.282 RESID 123 (V): H 8.460 8.460 7.095 1.365 RESID 124 (E): N 117.650 117.650 118.938 -1.288 RESID 124 (E): HA 4.547 4.547 4.341 0.206 RESID 124 (E): C 177.173 177.173 177.914 -0.741 RESID 124 (E): CA 55.740 55.740 56.565 -0.825 RESID 124 (E): CB 30.290 30.290 30.264 0.026 RESID 124 (E): H 8.820 8.820 7.730 1.090 RESID 125 (I): N 122.410 122.410 124.903 -2.493 RESID 125 (I): HA 3.887 3.887 3.814 0.073 RESID 125 (I): C 178.479 178.479 177.381 1.098 RESID 125 (I): CA 64.710 64.710 64.911 -0.201 RESID 125 (I): CB 38.530 38.530 37.978 0.552 RESID 125 (I): H 8.640 8.640 8.548 0.092 RESID 126 (D): N 119.400 119.400 120.388 -0.988 RESID 126 (D): HA 4.313 4.313 4.304 0.009 RESID 126 (D): C 176.586 176.586 177.888 -1.302 RESID 126 (D): CA 56.070 56.070 58.276 -2.206 RESID 126 (D): CB 40.120 40.120 40.732 -0.612 RESID 126 (D): H 8.490 8.490 8.565 -0.075 RESID 127 (A): N 119.890 119.890 122.066 -2.176 RESID 127 (A): HA 3.807 3.807 4.068 -0.261 RESID 127 (A): C 179.181 179.181 179.759 -0.578 RESID 127 (A): CA 54.610 54.610 54.934 -0.324 RESID 127 (A): CB 20.110 20.110 18.480 1.630 RESID 127 (A): H 7.240 7.240 7.607 -0.367 RESID 128 (V): N 116.730 116.730 119.178 -2.448 RESID 128 (V): HA 3.142 3.142 3.676 -0.534 RESID 128 (V): C 176.945 176.945 177.278 -0.333 RESID 128 (V): CA 66.930 66.930 65.201 1.729 RESID 128 (V): CB 31.670 31.670 31.687 -0.017 RESID 128 (V): H 7.340 7.340 7.560 -0.220 RESID 129 (Q): N 115.050 115.050 119.770 -4.720 RESID 129 (Q): HA 3.941 3.941 3.939 0.002 RESID 129 (Q): C 178.764 178.764 178.403 0.361 RESID 129 (Q): CA 58.560 58.560 59.612 -1.052 RESID 129 (Q): CB 27.920 27.920 28.428 -0.508 RESID 129 (Q): H 7.280 7.280 8.714 -1.434 RESID 130 (N): N 116.050 116.050 117.870 -1.820 RESID 130 (N): HA 4.450 4.450 4.506 -0.056 RESID 130 (N): C 177.652 177.652 177.419 0.233 RESID 130 (N): CA 55.400 55.400 55.698 -0.298 RESID 130 (N): CB 37.370 37.370 38.148 -0.777 RESID 130 (N): H 7.000 7.000 7.834 -0.834 RESID 131 (A): N 124.180 124.180 122.789 1.391 RESID 131 (A): HA 4.288 4.288 4.101 0.187 RESID 131 (A): C 180.149 180.149 179.220 0.929 RESID 131 (A): CA 55.300 55.300 54.626 0.674 RESID 131 (A): CB 19.400 19.400 18.763 0.637 RESID 131 (A): H 8.340 8.340 7.556 0.784 RESID 132 (L): N 117.570 117.570 115.662 1.908 RESID 132 (L): HA 3.929 3.929 4.159 -0.230 RESID 132 (L): C 180.273 180.273 177.905 2.368 RESID 132 (L): CA 57.940 57.940 56.907 1.033 RESID 132 (L): CB 40.600 40.600 41.659 -1.059 RESID 132 (L): H 8.080 8.080 8.155 -0.075 RESID 133 (L): N 117.250 117.250 119.544 -2.294 RESID 133 (L): HA 4.347 4.347 4.256 0.091 RESID 133 (L): C 177.652 177.652 176.998 0.654 RESID 133 (L): CA 56.130 56.130 56.832 -0.702 RESID 133 (L): CB 40.630 40.630 43.388 -2.758 RESID 133 (L): H 7.250 7.250 7.214 0.036 RESID 134 (L): N 117.420 117.420 119.269 -1.849 RESID 134 (L): HA 4.509 4.509 4.524 -0.015 RESID 134 (L): C 177.787 177.787 175.157 2.630 RESID 134 (L): CA 54.430 54.430 54.383 0.047 RESID 134 (L): CB 44.540 44.540 42.551 1.989 RESID 134 (L): H 8.000 8.000 8.210 -0.210 RESID 135 (N): N 120.280 120.280 120.782 -0.502 RESID 135 (N): HA 4.344 4.344 4.840 -0.496 RESID 135 (N): C 174.454 174.454 174.607 -0.153 RESID 135 (N): CA 56.680 56.680 53.667 3.013 RESID 135 (N): CB 39.440 39.440 40.948 -1.508 RESID 135 (N): H 7.520 7.520 8.760 -1.240 RESID 136 (E): N 118.740 118.740 121.204 -2.464 RESID 136 (E): HA 4.015 4.015 4.362 -0.347 RESID 136 (E): C 175.964 175.964 176.456 -0.492 RESID 136 (E): CA 59.150 59.150 57.283 1.867 RESID 136 (E): CB 29.163 29.163 28.133 1.030 RESID 136 (E): H 8.660 8.660 8.498 0.162 RESID 137 (T): N 108.510 108.510 118.865 -10.355 RESID 137 (T): HA 4.508 4.508 4.517 -0.009 RESID 137 (T): C 173.064 173.064 174.073 -1.009 RESID 137 (T): CA 61.590 61.590 62.874 -1.284 RESID 137 (T): CB 71.590 71.590 71.003 0.587 RESID 137 (T): H 7.530 7.530 8.326 -0.796 RESID 138 (E): N 119.500 119.500 122.588 -3.088 RESID 138 (E): HA 4.876 4.876 4.857 0.019 RESID 138 (E): C 175.568 175.568 173.611 1.957 RESID 138 (E): CA 55.800 55.800 56.290 -0.490 RESID 138 (E): CB 31.960 31.960 32.277 -0.317 RESID 138 (E): H 8.400 8.400 8.427 -0.027 RESID 139 (L): N 124.350 124.350 125.088 -0.738 RESID 139 (L): HA 4.475 4.475 4.688 -0.213 RESID 139 (L): C 176.818 176.818 176.149 0.669 RESID 139 (L): CA 54.020 54.020 53.983 0.037 RESID 139 (L): CB 44.650 44.650 44.893 -0.243 RESID 139 (L): H 8.640 8.640 8.994 -0.354 RESID 140 (H): N 131.790 131.790 122.555 9.235 RESID 140 (H): HA 4.569 4.569 4.058 0.511 RESID 140 (H): C 176.532 176.532 174.943 1.589 RESID 140 (H): CA 56.379 56.379 57.210 -0.831 RESID 140 (H): CB 28.840 28.840 28.944 -0.104 RESID 140 (H): H 9.990 9.990 9.198 0.792 RESID 141 (G): N 102.360 102.360 102.869 -0.509 RESID 141 (G): C 173.520 173.520 174.334 -0.814 RESID 141 (G): CA 45.460 45.460 45.060 0.399 RESID 141 (G): H 8.810 8.810 8.369 0.441 RESID 142 (R): N 118.870 118.870 119.834 -0.964 RESID 142 (R): HA 4.592 4.592 4.674 -0.082 RESID 142 (R): C 174.454 174.454 174.675 -0.221 RESID 142 (R): CA 54.160 54.160 54.364 -0.204 RESID 142 (R): CB 33.620 33.620 33.048 0.572 RESID 142 (R): H 7.450 7.450 8.085 -0.635 RESID 143 (Q): N 119.460 119.460 121.114 -1.654 RESID 143 (Q): HA 4.341 4.341 4.599 -0.258 RESID 143 (Q): C 175.864 175.864 174.679 1.185 RESID 143 (Q): CA 55.288 55.288 54.869 0.419 RESID 143 (Q): CB 29.500 29.500 29.560 -0.060 RESID 143 (Q): H 8.480 8.480 8.584 -0.104 RESID 144 (L): N 126.570 126.570 120.828 5.742 RESID 144 (L): HA 4.499 4.499 5.144 -0.645 RESID 144 (L): C 177.321 177.321 176.346 0.975 RESID 144 (L): CA 54.785 54.785 52.466 2.319 RESID 144 (L): CB 44.220 44.220 44.047 0.173 RESID 144 (L): H 9.120 9.120 8.435 0.685 RESID 145 (K): N 121.040 121.040 120.573 0.467 RESID 145 (K): HA 5.189 5.189 4.683 0.506 RESID 145 (K): C 177.374 177.374 174.660 2.714 RESID 145 (K): CA 53.810 53.810 54.808 -0.998 RESID 145 (K): CB 33.710 33.710 34.891 -1.181 RESID 145 (K): H 7.770 7.770 8.735 -0.965 RESID 146 (V): N 125.710 125.710 128.236 -2.526 RESID 146 (V): HA 4.966 4.966 5.076 -0.110 RESID 146 (V): C 174.315 174.315 175.358 -1.043 RESID 146 (V): CA 61.830 61.830 61.096 0.734 RESID 146 (V): CB 34.760 34.760 33.046 1.714 RESID 146 (V): H 9.150 9.150 8.490 0.660 RESID 147 (S): N 120.350 120.350 122.888 -2.538 RESID 147 (S): HA 4.785 4.785 4.757 0.028 RESID 147 (S): C 172.875 172.875 173.511 -0.636 RESID 147 (S): CA 56.820 56.820 56.456 0.364 RESID 147 (S): CB 66.290 66.290 66.231 0.060 RESID 147 (S): H 9.010 9.010 9.049 -0.039 RESID 148 (A): N 124.950 124.950 128.046 -3.096 RESID 148 (A): HA 4.380 4.380 4.237 0.143 RESID 148 (A): C 177.449 177.449 177.369 0.080 RESID 148 (A): CA 53.030 53.030 52.292 0.738 RESID 148 (A): CB 18.838 18.838 19.406 -0.568 RESID 148 (A): H 9.000 9.000 8.721 0.279 RESID 149 (K): N 123.420 123.420 126.758 -3.338 RESID 149 (K): HA 4.066 4.066 4.218 -0.152 RESID 149 (K): C 175.910 175.910 175.366 0.544 RESID 149 (K): CA 58.420 58.420 55.455 2.965 RESID 149 (K): CB 33.723 33.723 32.361 1.362 RESID 149 (K): H 8.200 8.200 8.430 -0.230 RESID 150 (R): N 120.500 120.500 125.862 -5.362 RESID 150 (R): HA 4.313 4.313 4.462 -0.149 RESID 150 (R): C 175.579 175.579 175.841 -0.262 RESID 150 (R): CA 55.640 55.640 55.032 0.607 RESID 150 (R): CB 30.980 30.980 29.306 1.674 RESID 150 (R): H 8.360 8.360 7.790 0.570 RESID 151 (T): N 116.330 116.330 120.307 -3.977 RESID 151 (T): HA 4.239 4.239 4.430 -0.191 RESID 151 (T): C 173.848 173.848 173.660 0.188 RESID 151 (T): CA 61.780 61.780 61.100 0.680 RESID 151 (T): CB 69.350 69.350 69.799 -0.449 RESID 151 (T): H 8.100 8.100 8.251 -0.151 RESID 152 (N): N 121.180 121.180 122.270 -1.090 RESID 152 (N): HA 4.640 4.640 4.784 -0.144 RESID 152 (N): C 174.129 174.129 173.773 0.356 RESID 152 (N): CA 53.150 53.150 52.599 0.551 RESID 152 (N): CB 38.890 38.890 40.281 -1.391 RESID 152 (N): H 8.360 8.360 8.182 0.178 RESID 153 (I): N 122.730 122.730 119.675 3.055 RESID 153 (I): HA 4.390 4.390 4.648 -0.258 RESID 153 (I): C 174.354 174.354 174.590 -0.236 RESID 153 (I): CA 58.720 58.720 59.628 -0.908 RESID 153 (I): CB 38.890 38.890 37.746 1.144 RESID 153 (I): H 8.030 8.030 8.266 -0.236 N HA C CA CB H RESID 42 (L): -0.528 -0.066 1.209 0.413 0.917 -0.027 RESID 43 (R): -3.101 -0.066 1.282 3.860 1.607 -0.313 RESID 45 (M): 5.388 -0.381 ----- -0.716 -3.210 0.276 RESID 46 (Q): 1.406 0.147 ----- -2.780 0.711 -0.123 RESID 47 (A): 1.563 0.054 -0.321 -0.716 1.169 0.016 RESID 48 (K): 0.397 -0.259 ----- 0.803 -0.331 0.588 RESID 49 (V): 0.658 0.329 ----- -2.307 0.693 0.531 RESID 50 (E): 0.778 0.193 -0.597 -2.437 1.548 0.319 RESID 51 (K): 3.786 -0.144 -0.301 -0.830 -4.284 0.130 RESID 52 (E): 2.412 0.009 -1.997 0.985 1.774 0.193 RESID 53 (M): 4.192 -0.109 -1.185 -2.934 1.413 0.627 RESID 54 (G): 4.437 ----- -0.032 0.849 ----- 0.362 RESID 55 (A): -0.232 -0.677 -0.015 1.897 -0.416 0.511 RESID 56 (V): 3.472 0.335 1.588 -2.111 1.655 0.486 RESID 57 (Q): 7.492 0.155 -1.545 -2.982 1.616 0.278 RESID 58 (D): 2.745 -0.551 -1.408 -1.341 -0.792 0.429 RESID 59 (S): 0.098 0.144 -0.636 -2.919 0.093 -0.043 RESID 60 (S): 2.216 -0.310 -0.287 1.094 1.491 0.096 RESID 61 (S): 0.170 0.187 -1.295 -1.865 0.585 0.524 RESID 62 (T): -2.116 0.189 -1.099 -3.859 1.219 0.421 RESID 63 (S): -0.555 0.410 -0.616 -2.698 0.834 0.739 RESID 64 (A): 2.356 0.324 -0.254 -1.843 0.992 0.457 RESID 65 (T): 0.700 0.187 0.703 -3.607 1.575 0.434 RESID 66 (Q): 2.179 -0.833 -0.156 -0.510 -1.835 1.004 RESID 67 (A): -0.314 -0.472 -0.031 -0.060 -0.291 -0.351 RESID 68 (E): -0.082 -0.013 ----- -0.685 0.626 -0.122 RESID 69 (K): 0.782 -0.002 -0.690 -0.434 0.556 -0.121 RESID 70 (E): 0.601 0.051 -0.098 -1.204 0.015 0.485 RESID 71 (E): 2.541 -0.144 -0.113 0.517 0.009 0.099 RESID 72 (V): -0.234 -0.392 1.511 -1.253 0.573 -0.328 RESID 73 (D): 5.839 -0.407 1.846 1.347 -1.143 -0.006 RESID 74 (S): 3.290 -0.320 -1.118 1.974 -0.518 0.727 RESID 75 (R): -2.103 0.153 -0.104 1.095 1.192 -0.151 RESID 76 (S): -1.621 0.523 -0.264 0.883 -0.462 0.013 RESID 77 (I): -1.463 0.082 0.129 -0.940 -0.356 0.397 RESID 78 (Y): -3.726 0.506 -0.023 -0.800 1.476 -0.055 RESID 79 (V): -1.873 0.515 -0.742 -1.128 2.050 0.375 RESID 80 (G): -0.078 ----- -0.080 1.467 ----- 0.842 RESID 81 (N): 0.855 -0.390 -0.926 -0.868 -0.221 -1.051 RESID 82 (V): 1.204 -0.669 1.450 -0.154 -0.983 -0.845 RESID 83 (D): 8.897 1.125 ----- 1.732 1.836 0.313 RESID 84 (Y): 4.474 0.181 1.869 0.034 -0.658 0.130 RESID 85 (A): 0.439 -0.170 1.465 0.948 0.099 0.660 RESID 86 (C): -1.203 -0.119 -0.205 2.495 -0.431 0.423 RESID 87 (T): -2.697 0.015 0.105 0.329 -0.696 -1.067 RESID 88 (P): ----- -0.128 ----- 0.221 -0.422 ----- RESID 89 (E): -1.697 0.019 -0.169 0.609 -0.314 -0.204 RESID 90 (E): 3.723 -0.159 1.500 0.563 1.875 0.023 RESID 91 (V): 0.811 0.114 0.282 1.558 -0.842 0.687 RESID 92 (Q): 0.879 -0.329 -0.240 1.925 -0.784 0.574 RESID 93 (Q): 0.184 -0.136 0.645 0.854 -0.406 0.402 RESID 94 (H): 0.964 -0.343 -0.670 0.440 1.951 0.253 RESID 95 (F): ----- -0.302 ----- 2.429 2.821 ----- RESID 96 (Q): 0.813 -0.273 -0.552 0.296 -0.416 0.031 RESID 97 (S): -0.314 0.065 0.679 -0.770 -0.896 0.192 RESID 98 (C): 1.211 -0.554 -0.758 0.874 -1.351 0.615 RESID 99 (G): -1.959 ----- -1.881 -0.094 ----- -0.753 RESID 100 (T): 0.730 0.309 1.330 1.605 -0.696 2.122 RESID 101 (V): 7.162 -0.527 0.823 2.997 -1.173 1.045 RESID 102 (N): -0.612 -0.410 0.173 -1.331 -0.102 0.149 RESID 103 (R): -2.200 -0.267 0.158 0.626 -1.123 -0.342 RESID 104 (V): 2.295 -0.408 0.135 0.420 -0.972 0.023 RESID 105 (T): -0.951 -0.111 0.249 -0.391 0.640 1.418 RESID 106 (I): 1.066 -0.883 1.324 1.937 -3.368 0.569 RESID 107 (L): 0.653 -0.575 1.677 0.517 -5.266 -1.099 RESID 108 (T): 0.961 0.617 1.739 -2.146 3.190 0.454 RESID 109 (D): -4.906 0.142 2.781 -1.871 -0.306 0.250 RESID 110 (K): ----- -0.472 ----- 2.127 -1.257 ----- RESID 111 (F): -0.436 -0.020 0.036 -0.890 -1.460 -0.859 RESID 112 (G): 1.126 ----- 0.252 0.500 ----- 0.356 RESID 113 (Q): 1.534 -0.135 0.411 0.538 -0.810 -0.045 RESID 114 (P): ----- 0.064 ----- -0.130 0.347 ----- RESID 115 (K): -4.519 0.570 -0.879 0.048 1.073 0.192 RESID 116 (G): 2.543 ----- -1.611 0.547 ----- 0.864 RESID 117 (F): -6.516 1.136 -1.585 -1.513 6.928 -0.061 RESID 118 (A): -6.018 -0.433 0.117 -0.617 -0.038 1.048 RESID 119 (Y): 1.253 0.372 2.703 -1.637 -0.705 0.756 RESID 120 (V): 2.932 -0.937 -2.526 2.015 -1.341 0.095 RESID 121 (E): 4.291 -0.465 0.873 0.259 -0.796 -0.368 RESID 122 (F): 7.599 0.318 1.199 0.199 -1.182 0.784 RESID 123 (V): -1.453 -0.159 0.565 1.761 1.282 1.365 RESID 124 (E): -1.288 0.206 -0.741 -0.825 0.026 1.090 RESID 125 (I): -2.493 0.073 1.098 -0.201 0.552 0.092 RESID 126 (D): -0.988 0.009 -1.302 -2.206 -0.612 -0.075 RESID 127 (A): -2.176 -0.261 -0.578 -0.324 1.630 -0.367 RESID 128 (V): -2.448 -0.534 -0.333 1.729 -0.017 -0.220 RESID 129 (Q): -4.720 0.002 0.361 -1.052 -0.508 -1.434 RESID 130 (N): -1.820 -0.056 0.233 -0.298 -0.777 -0.834 RESID 131 (A): 1.391 0.187 0.929 0.674 0.637 0.784 RESID 132 (L): 1.908 -0.230 2.368 1.033 -1.059 -0.075 RESID 133 (L): -2.294 0.091 0.654 -0.702 -2.758 0.036 RESID 134 (L): -1.849 -0.015 2.630 0.047 1.989 -0.210 RESID 135 (N): -0.502 -0.496 -0.153 3.013 -1.508 -1.240 RESID 136 (E): -2.464 -0.347 -0.492 1.867 1.030 0.162 RESID 137 (T): -10.355 -0.009 -1.009 -1.284 0.587 -0.796 RESID 138 (E): -3.088 0.019 1.957 -0.490 -0.317 -0.027 RESID 139 (L): -0.738 -0.213 0.669 0.037 -0.243 -0.354 RESID 140 (H): 9.235 0.511 1.589 -0.831 -0.104 0.792 RESID 141 (G): -0.509 ----- -0.814 0.399 ----- 0.441 RESID 142 (R): -0.964 -0.082 -0.221 -0.204 0.572 -0.635 RESID 143 (Q): -1.654 -0.258 1.185 0.419 -0.060 -0.104 RESID 144 (L): 5.742 -0.645 0.975 2.319 0.173 0.685 RESID 145 (K): 0.467 0.506 2.714 -0.998 -1.181 -0.965 RESID 146 (V): -2.526 -0.110 -1.043 0.734 1.714 0.660 RESID 147 (S): -2.538 0.028 -0.636 0.364 0.060 -0.039 RESID 148 (A): -3.096 0.143 0.080 0.738 -0.568 0.279 RESID 149 (K): -3.338 -0.152 0.544 2.965 1.362 -0.230 RESID 150 (R): -5.362 -0.149 -0.262 0.607 1.674 0.570 RESID 151 (T): -3.977 -0.191 0.188 0.680 -0.449 -0.151 RESID 152 (N): -1.090 -0.144 0.356 0.551 -1.391 0.178 RESID 153 (I): 3.055 -0.258 -0.236 -0.908 1.144 -0.236 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 108 Average Difference: -0.246 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 117 Average Difference: 0.051 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 102 Average Difference: -0.179 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 112 Average Difference: -0.018 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 106 Average Difference: -0.055 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 108 Average Difference: -0.152 +/- 0.582 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 126.475 -3.050 RESID 41 (A): HA 4.053 4.053 4.481 -0.428 RESID 41 (A): C 177.959 177.959 176.071 1.888 RESID 41 (A): CA 52.695 52.695 51.622 1.073 RESID 41 (A): CB 18.996 18.996 20.654 -1.658 RESID 41 (A): H 7.929 7.929 8.220 -0.291 RESID 42 (L): N 120.311 120.311 121.468 -1.157 RESID 42 (L): HA 4.319 4.319 4.437 -0.118 RESID 42 (L): C 177.579 177.579 176.140 1.439 RESID 42 (L): CA 55.743 55.743 55.273 0.470 RESID 42 (L): CB 41.950 41.950 40.679 1.271 RESID 42 (L): H 8.136 8.136 8.141 -0.005 RESID 43 (R): N 121.516 121.516 125.349 -3.833 RESID 43 (R): HA 4.343 4.343 4.488 -0.145 RESID 43 (R): C 177.096 177.096 175.755 1.341 RESID 43 (R): CA 59.676 59.676 55.638 4.038 RESID 43 (R): CB 32.908 32.908 33.130 -0.222 RESID 43 (R): H 8.050 8.050 8.209 -0.159 RESID 45 (M): N 119.460 119.460 116.265 3.195 RESID 45 (M): HA 4.338 4.338 4.655 -0.317 RESID 45 (M): CA 56.060 56.060 56.443 -0.383 RESID 45 (M): CB 29.770 29.770 32.915 -3.145 RESID 45 (M): H 8.480 8.480 7.898 0.582 RESID 46 (Q): N 122.270 122.270 120.357 1.913 RESID 46 (Q): HA 4.330 4.330 4.178 0.152 RESID 46 (Q): CA 55.898 55.898 58.494 -2.596 RESID 46 (Q): CB 28.840 28.840 27.927 0.913 RESID 46 (Q): H 8.430 8.430 8.530 -0.100 RESID 47 (A): N 122.720 122.720 121.044 1.676 RESID 47 (A): HA 4.226 4.226 4.292 -0.066 RESID 47 (A): C 177.804 177.804 177.966 -0.162 RESID 47 (A): CA 53.096 53.096 52.906 0.190 RESID 47 (A): CB 19.380 19.380 18.355 1.025 RESID 47 (A): H 8.280 8.280 8.018 0.262 RESID 48 (K): N 119.580 119.580 118.905 0.675 RESID 48 (K): HA 4.012 4.012 4.198 -0.186 RESID 48 (K): CA 57.290 57.290 57.455 -0.165 RESID 48 (K): CB 32.085 32.085 32.480 -0.395 RESID 48 (K): H 8.080 8.080 7.657 0.423 RESID 49 (V): N 121.030 121.030 120.374 0.656 RESID 49 (V): HA 4.070 4.070 3.718 0.352 RESID 49 (V): CA 62.291 62.291 64.978 -2.687 RESID 49 (V): CB 32.550 32.550 31.988 0.562 RESID 49 (V): H 8.090 8.090 7.483 0.607 RESID 50 (E): N 118.970 118.970 117.548 1.422 RESID 50 (E): HA 4.305 4.305 4.287 0.018 RESID 50 (E): C 176.820 176.820 178.217 -1.397 RESID 50 (E): CA 56.334 56.334 58.759 -2.425 RESID 50 (E): CB 31.026 31.026 29.411 1.615 RESID 50 (E): H 8.250 8.250 7.626 0.624 RESID 51 (K): N 121.840 121.840 119.161 2.679 RESID 51 (K): HA 4.192 4.192 4.919 -0.727 RESID 51 (K): C 177.652 177.652 178.925 -1.273 RESID 51 (K): CA 57.012 57.012 57.814 -0.802 RESID 51 (K): CB 29.520 29.520 33.990 -4.470 RESID 51 (K): H 8.010 8.010 8.057 -0.047 RESID 52 (E): N 121.184 121.184 119.225 1.959 RESID 52 (E): HA 4.296 4.296 4.170 0.126 RESID 52 (E): C 176.384 176.384 177.279 -0.895 RESID 52 (E): CA 57.415 57.415 57.677 -0.262 RESID 52 (E): CB 30.386 30.386 29.499 0.887 RESID 52 (E): H 8.285 8.285 8.052 0.233 RESID 53 (M): N 121.967 121.967 116.302 5.665 RESID 53 (M): HA 4.273 4.273 4.423 -0.150 RESID 53 (M): C 176.401 176.401 177.771 -1.370 RESID 53 (M): CA 55.186 55.186 57.558 -2.372 RESID 53 (M): CB 33.173 33.173 32.163 1.010 RESID 53 (M): H 8.255 8.255 7.494 0.761 RESID 54 (G): N 110.280 110.280 107.002 3.278 RESID 54 (G): C 174.176 174.176 174.528 -0.352 RESID 54 (G): CA 45.520 45.520 45.318 0.202 RESID 54 (G): H 8.500 8.500 7.754 0.746 RESID 55 (A): N 123.420 123.420 122.847 0.573 RESID 55 (A): HA 4.363 4.363 4.595 -0.232 RESID 55 (A): C 177.558 177.558 177.434 0.124 RESID 55 (A): CA 52.550 52.550 51.563 0.987 RESID 55 (A): CB 19.250 19.250 18.490 0.760 RESID 55 (A): H 7.940 7.940 7.903 0.037 RESID 56 (V): N 119.580 119.580 115.383 4.197 RESID 56 (V): HA 4.126 4.126 3.850 0.276 RESID 56 (V): C 178.069 178.069 175.972 2.097 RESID 56 (V): CA 62.470 62.470 64.289 -1.819 RESID 56 (V): CB 32.890 32.890 31.163 1.727 RESID 56 (V): H 8.080 8.080 7.317 0.763 RESID 57 (Q): N 124.180 124.180 116.683 7.497 RESID 57 (Q): HA 4.285 4.285 4.286 -0.001 RESID 57 (Q): C 175.606 175.606 176.400 -0.794 RESID 57 (Q): CA 56.080 56.080 57.213 -1.133 RESID 57 (Q): CB 29.890 29.890 28.560 1.330 RESID 57 (Q): H 8.450 8.450 8.060 0.390 RESID 58 (D): N 122.320 122.320 120.078 2.242 RESID 58 (D): HA 4.140 4.140 4.726 -0.586 RESID 58 (D): C 176.480 176.480 177.301 -0.821 RESID 58 (D): CA 54.240 54.240 55.703 -1.463 RESID 58 (D): CB 41.380 41.380 42.715 -1.335 RESID 58 (D): H 8.420 8.420 8.127 0.293 RESID 59 (S): N 117.270 117.270 115.848 1.422 RESID 59 (S): HA 4.480 4.480 4.393 0.087 RESID 59 (S): C 174.918 174.918 175.600 -0.682 RESID 59 (S): CA 58.690 58.690 61.666 -2.976 RESID 59 (S): CB 63.700 63.700 63.991 -0.291 RESID 59 (S): H 8.430 8.430 8.513 -0.083 RESID 60 (S): N 117.890 117.890 114.713 3.177 RESID 60 (S): HA 4.460 4.460 4.437 0.023 RESID 60 (S): C 174.868 174.868 175.907 -1.039 RESID 60 (S): CA 59.070 59.070 58.244 0.826 RESID 60 (S): CB 63.800 63.800 62.669 1.131 RESID 60 (S): H 8.450 8.450 8.021 0.429 RESID 61 (S): N 117.500 117.500 116.866 0.634 RESID 61 (S): HA 4.627 4.627 4.498 0.129 RESID 61 (S): C 174.819 174.819 176.242 -1.423 RESID 61 (S): CA 58.760 58.760 60.468 -1.708 RESID 61 (S): CB 63.670 63.670 62.718 0.952 RESID 61 (S): H 8.280 8.280 8.518 -0.238 RESID 62 (T): N 115.660 115.660 117.749 -2.089 RESID 62 (T): HA 4.382 4.382 4.272 0.110 RESID 62 (T): C 174.830 174.830 176.431 -1.601 RESID 62 (T): CA 62.000 62.000 65.658 -3.658 RESID 62 (T): CB 69.680 69.680 68.659 1.021 RESID 62 (T): H 8.160 8.160 7.629 0.531 RESID 63 (S): N 118.100 118.100 119.046 -0.946 RESID 63 (S): HA 4.453 4.453 4.117 0.336 RESID 63 (S): C 174.634 174.634 175.126 -0.492 RESID 63 (S): CA 58.590 58.590 61.580 -2.990 RESID 63 (S): CB 63.580 63.580 62.821 0.759 RESID 63 (S): H 8.290 8.290 7.709 0.581 RESID 64 (A): N 126.120 126.120 122.783 3.337 RESID 64 (A): HA 4.407 4.407 4.169 0.238 RESID 64 (A): C 178.376 178.376 178.628 -0.252 RESID 64 (A): CA 53.110 53.110 54.483 -1.373 RESID 64 (A): CB 19.350 19.350 18.460 0.890 RESID 64 (A): H 8.300 8.300 7.577 0.723 RESID 65 (T): N 112.880 112.880 111.940 0.940 RESID 65 (T): HA 4.288 4.288 4.215 0.073 RESID 65 (T): C 175.222 175.222 175.029 0.193 RESID 65 (T): CA 62.200 62.200 64.614 -2.414 RESID 65 (T): CB 70.040 70.040 68.561 1.479 RESID 65 (T): H 8.200 8.200 7.709 0.491 RESID 66 (Q): N 122.291 122.291 120.238 2.053 RESID 66 (Q): HA 4.100 4.100 4.418 -0.318 RESID 66 (Q): C 176.660 176.660 176.381 0.279 RESID 66 (Q): CA 57.275 57.275 57.010 0.265 RESID 66 (Q): CB 28.326 28.326 29.768 -1.442 RESID 66 (Q): H 8.418 8.418 7.590 0.828 RESID 67 (A): N 122.730 122.730 122.250 0.480 RESID 67 (A): HA 4.052 4.052 4.263 -0.211 RESID 67 (A): C 179.462 179.462 179.191 0.271 RESID 67 (A): CA 54.071 54.071 54.460 -0.389 RESID 67 (A): CB 18.405 18.405 18.872 -0.467 RESID 67 (A): H 8.284 8.284 8.477 -0.193 RESID 68 (E): N 119.592 119.592 119.536 0.056 RESID 68 (E): HA 4.079 4.079 4.026 0.053 RESID 68 (E): CA 57.847 57.847 58.930 -1.083 RESID 68 (E): CB 29.997 29.997 29.502 0.495 RESID 68 (E): H 8.078 8.078 8.258 -0.180 RESID 69 (K): N 121.015 121.015 120.102 0.913 RESID 69 (K): HA 4.004 4.004 4.009 -0.005 RESID 69 (K): C 177.871 177.871 178.545 -0.674 RESID 69 (K): CA 58.544 58.544 58.982 -0.438 RESID 69 (K): CB 32.503 32.503 31.915 0.588 RESID 69 (K): H 8.090 8.090 7.940 0.150 RESID 70 (E): N 118.996 118.996 116.197 2.799 RESID 70 (E): HA 4.029 4.029 4.099 -0.070 RESID 70 (E): C 178.364 178.364 177.438 0.926 RESID 70 (E): CA 58.669 58.669 59.015 -0.346 RESID 70 (E): CB 29.550 29.550 29.720 -0.170 RESID 70 (E): H 8.251 8.251 7.663 0.588 RESID 71 (E): N 121.851 121.851 117.657 4.194 RESID 71 (E): HA 4.020 4.020 4.294 -0.274 RESID 71 (E): C 178.705 178.705 179.289 -0.584 RESID 71 (E): CA 59.365 59.365 57.952 1.413 RESID 71 (E): CB 29.411 29.411 30.117 -0.706 RESID 71 (E): H 8.005 8.005 7.745 0.260 RESID 72 (V): N 120.572 120.572 121.558 -0.986 RESID 72 (V): HA 3.659 3.659 4.051 -0.392 RESID 72 (V): C 179.869 179.869 177.789 2.080 RESID 72 (V): CA 65.318 65.318 66.286 -0.968 RESID 72 (V): CB 32.241 32.241 31.613 0.628 RESID 72 (V): H 7.844 7.844 8.130 -0.286 RESID 73 (D): N 123.749 123.749 117.227 6.522 RESID 73 (D): HA 4.107 4.107 4.543 -0.436 RESID 73 (D): C 178.853 178.853 177.629 1.224 RESID 73 (D): CA 57.833 57.833 56.522 1.311 RESID 73 (D): CB 39.721 39.721 40.146 -0.425 RESID 73 (D): H 8.602 8.602 8.761 -0.159 RESID 74 (S): N 115.484 115.484 114.630 0.854 RESID 74 (S): HA 4.308 4.308 4.788 -0.480 RESID 74 (S): C 173.357 173.357 174.377 -1.020 RESID 74 (S): CA 61.037 61.037 57.572 3.465 RESID 74 (S): CB 63.406 63.406 63.464 -0.058 RESID 74 (S): H 8.098 8.098 7.617 0.481 RESID 75 (R): N 118.929 118.929 121.504 -2.575 RESID 75 (R): HA 4.698 4.698 4.575 0.123 RESID 75 (R): C 174.593 174.593 175.039 -0.446 RESID 75 (R): CA 55.882 55.882 54.674 1.208 RESID 75 (R): CB 30.665 30.665 30.143 0.522 RESID 75 (R): H 7.295 7.295 7.561 -0.266 RESID 76 (S): N 112.430 112.430 114.347 -1.917 RESID 76 (S): HA 6.060 6.060 5.436 0.624 RESID 76 (S): C 172.876 172.876 173.240 -0.364 RESID 76 (S): CA 57.140 57.140 56.282 0.858 RESID 76 (S): CB 66.790 66.790 67.028 -0.238 RESID 76 (S): H 7.480 7.480 7.453 0.027 RESID 77 (I): N 113.480 113.480 114.864 -1.384 RESID 77 (I): HA 5.040 5.040 4.883 0.157 RESID 77 (I): C 173.901 173.901 173.727 0.174 RESID 77 (I): CA 59.300 59.300 60.338 -1.038 RESID 77 (I): CB 41.100 41.100 41.282 -0.182 RESID 77 (I): H 8.910 8.910 8.553 0.357 RESID 78 (Y): N 123.410 123.410 126.540 -3.130 RESID 78 (Y): HA 5.288 5.288 4.829 0.459 RESID 78 (Y): C 173.904 173.904 174.222 -0.318 RESID 78 (Y): CA 56.100 56.100 57.136 -1.036 RESID 78 (Y): CB 41.270 41.270 40.332 0.938 RESID 78 (Y): H 9.200 9.200 9.286 -0.086 RESID 79 (V): N 127.570 127.570 129.343 -1.773 RESID 79 (V): HA 4.903 4.903 4.691 0.212 RESID 79 (V): C 174.037 174.037 175.142 -1.105 RESID 79 (V): CA 60.220 60.220 61.471 -1.251 RESID 79 (V): CB 33.800 33.800 31.877 1.923 RESID 79 (V): H 9.020 9.020 8.527 0.493 RESID 80 (G): N 112.870 112.870 113.460 -0.590 RESID 80 (G): C 173.042 173.042 173.147 -0.105 RESID 80 (G): CA 43.730 43.730 42.952 0.778 RESID 80 (G): H 9.660 9.660 9.119 0.541 RESID 81 (N): N 116.490 116.490 114.965 1.525 RESID 81 (N): HA 4.187 4.187 4.261 -0.074 RESID 81 (N): C 173.561 173.561 174.509 -0.948 RESID 81 (N): CA 53.290 53.290 54.071 -0.781 RESID 81 (N): CB 37.640 37.640 37.580 0.060 RESID 81 (N): H 7.910 7.910 8.948 -1.038 RESID 82 (V): N 116.730 116.730 115.975 0.755 RESID 82 (V): HA 3.415 3.415 3.904 -0.489 RESID 82 (V): C 176.957 176.957 175.627 1.330 RESID 82 (V): CA 61.610 61.610 62.258 -0.648 RESID 82 (V): CB 31.660 31.660 32.428 -0.768 RESID 82 (V): H 7.340 7.340 7.525 -0.185 RESID 83 (D): N 130.560 130.560 121.690 8.870 RESID 83 (D): HA 5.600 5.600 4.385 1.215 RESID 83 (D): CA 55.780 55.780 53.971 1.808 RESID 83 (D): CB 44.330 44.330 42.098 2.232 RESID 83 (D): H 8.870 8.870 8.496 0.374 RESID 84 (Y): N 125.410 125.410 121.692 3.718 RESID 84 (Y): HA 4.389 4.389 4.164 0.225 RESID 84 (Y): C 176.793 176.793 174.745 2.048 RESID 84 (Y): CA 58.920 58.920 58.238 0.682 RESID 84 (Y): CB 37.110 37.110 37.387 -0.277 RESID 84 (Y): H 8.160 8.160 8.058 0.102 RESID 85 (A): N 120.500 120.500 119.547 0.953 RESID 85 (A): HA 4.258 4.258 4.467 -0.209 RESID 85 (A): C 178.380 178.380 176.726 1.654 RESID 85 (A): CA 52.010 52.010 50.742 1.268 RESID 85 (A): CB 19.060 19.060 18.651 0.409 RESID 85 (A): H 8.770 8.770 8.128 0.642 RESID 86 (C): N 117.350 117.350 118.268 -0.918 RESID 86 (C): HA 4.340 4.340 4.311 0.029 RESID 86 (C): C 174.871 174.871 174.651 0.220 RESID 86 (C): CA 60.640 60.640 59.898 0.742 RESID 86 (C): CB 27.700 27.700 29.182 -1.482 RESID 86 (C): H 7.610 7.610 7.221 0.389 RESID 87 (T): N 114.580 114.580 116.856 -2.276 RESID 87 (T): HA 4.811 4.811 4.766 0.045 RESID 87 (T): C 174.044 174.044 173.783 0.261 RESID 87 (T): CA 58.900 58.900 58.351 0.549 RESID 87 (T): CB 68.920 68.920 69.624 -0.704 RESID 87 (T): H 8.170 8.170 9.052 -0.882 RESID 88 (P): HA 3.990 3.990 4.114 -0.123 RESID 88 (P): CA 65.876 65.876 65.472 0.403 RESID 88 (P): CB 31.403 31.403 31.792 -0.389 RESID 89 (E): N 116.830 116.830 117.531 -0.701 RESID 89 (E): HA 4.014 4.014 4.064 -0.050 RESID 89 (E): C 178.625 178.625 178.740 -0.115 RESID 89 (E): CA 60.750 60.750 59.964 0.786 RESID 89 (E): CB 28.880 28.880 28.909 -0.029 RESID 89 (E): H 8.730 8.730 8.983 -0.253 RESID 90 (E): N 121.420 121.420 118.890 2.530 RESID 90 (E): HA 4.007 4.007 4.080 -0.073 RESID 90 (E): C 179.643 179.643 178.961 0.682 RESID 90 (E): CA 59.460 59.460 58.797 0.663 RESID 90 (E): CB 31.050 31.050 29.049 2.001 RESID 90 (E): H 7.910 7.910 7.769 0.141 RESID 91 (V): N 119.490 119.490 120.787 -1.297 RESID 91 (V): HA 3.583 3.583 3.295 0.288 RESID 91 (V): C 177.513 177.513 177.253 0.260 RESID 91 (V): CA 66.740 66.740 66.713 0.027 RESID 91 (V): CB 31.280 31.280 31.850 -0.570 RESID 91 (V): H 7.580 7.580 7.200 0.380 RESID 92 (Q): N 119.870 119.870 119.097 0.773 RESID 92 (Q): HA 3.696 3.696 3.963 -0.267 RESID 92 (Q): C 177.791 177.791 178.199 -0.408 RESID 92 (Q): CA 60.560 60.560 58.797 1.763 RESID 92 (Q): CB 27.620 27.620 28.241 -0.621 RESID 92 (Q): H 8.750 8.750 8.107 0.643 RESID 93 (Q): N 116.050 116.050 117.610 -1.560 RESID 93 (Q): HA 4.005 4.005 4.010 -0.005 RESID 93 (Q): C 177.995 177.995 177.249 0.746 RESID 93 (Q): CA 58.650 58.650 58.199 0.451 RESID 93 (Q): CB 28.290 28.290 28.576 -0.286 RESID 93 (Q): H 8.370 8.370 8.370 -0.000 RESID 94 (H): N 119.340 119.340 120.278 -0.938 RESID 94 (H): HA 4.046 4.046 4.370 -0.324 RESID 94 (H): C 176.123 176.123 177.748 -1.625 RESID 94 (H): CA 59.600 59.600 59.303 0.297 RESID 94 (H): CB 32.070 32.070 30.056 2.014 RESID 94 (H): H 7.720 7.720 7.338 0.382 RESID 95 (F): HA 4.550 4.550 5.017 -0.467 RESID 95 (F): CA 58.862 58.862 57.786 1.076 RESID 95 (F): CB 40.836 40.836 37.537 3.299 RESID 96 (Q): N 120.730 120.730 120.019 0.711 RESID 96 (Q): HA 4.162 4.162 4.417 -0.255 RESID 96 (Q): C 176.205 176.205 177.575 -1.370 RESID 96 (Q): CA 58.720 58.720 58.272 0.448 RESID 96 (Q): CB 27.910 27.910 28.311 -0.401 RESID 96 (Q): H 7.800 7.800 7.653 0.147 RESID 97 (S): N 113.500 113.500 114.990 -1.490 RESID 97 (S): HA 4.318 4.318 4.235 0.083 RESID 97 (S): C 175.901 175.901 175.155 0.746 RESID 97 (S): CA 59.720 59.720 60.871 -1.151 RESID 97 (S): CB 62.380 62.380 63.080 -0.700 RESID 97 (S): H 8.380 8.380 7.825 0.555 RESID 98 (C): N 119.480 119.480 117.959 1.521 RESID 98 (C): HA 4.076 4.076 4.376 -0.300 RESID 98 (C): C 173.946 173.946 174.696 -0.750 RESID 98 (C): CA 61.130 61.130 60.373 0.757 RESID 98 (C): CB 28.890 28.890 29.209 -0.319 RESID 98 (C): H 8.180 8.180 7.595 0.585 RESID 99 (G): N 104.740 104.740 106.926 -2.186 RESID 99 (G): C 170.284 170.284 172.639 -2.355 RESID 99 (G): CA 44.340 44.340 44.194 0.146 RESID 99 (G): H 7.370 7.370 8.029 -0.659 RESID 100 (T): N 118.030 118.030 118.155 -0.125 RESID 100 (T): HA 4.276 4.276 3.947 0.329 RESID 100 (T): C 175.012 175.012 173.442 1.570 RESID 100 (T): CA 63.640 63.640 62.467 1.173 RESID 100 (T): CB 68.070 68.070 69.049 -0.979 RESID 100 (T): H 10.040 10.040 8.118 1.922 RESID 101 (V): N 130.480 130.480 125.788 4.692 RESID 101 (V): HA 3.740 3.740 4.278 -0.538 RESID 101 (V): C 175.150 175.150 174.608 0.542 RESID 101 (V): CA 63.410 63.410 60.514 2.896 RESID 101 (V): CB 32.480 32.480 34.269 -1.789 RESID 101 (V): H 9.160 9.160 8.145 1.015 RESID 102 (N): N 127.580 127.580 127.630 -0.050 RESID 102 (N): HA 4.781 4.781 4.950 -0.169 RESID 102 (N): C 174.958 174.958 175.349 -0.391 RESID 102 (N): CA 53.820 53.820 53.924 -0.104 RESID 102 (N): CB 40.800 40.800 40.836 -0.036 RESID 102 (N): H 9.510 9.510 9.437 0.073 RESID 103 (R): N 115.420 115.420 117.764 -2.344 RESID 103 (R): HA 4.424 4.424 4.631 -0.207 RESID 103 (R): C 173.481 173.481 173.567 -0.086 RESID 103 (R): CA 56.220 56.220 54.240 1.980 RESID 103 (R): CB 33.790 33.790 34.527 -0.737 RESID 103 (R): H 7.460 7.460 7.931 -0.471 RESID 104 (V): N 125.340 125.340 121.382 3.958 RESID 104 (V): HA 4.623 4.623 4.982 -0.359 RESID 104 (V): C 174.574 174.574 174.545 0.029 RESID 104 (V): CA 61.340 61.340 61.048 0.291 RESID 104 (V): CB 34.240 34.240 35.600 -1.360 RESID 104 (V): H 8.680 8.680 8.568 0.112 RESID 105 (T): N 123.560 123.560 124.935 -1.375 RESID 105 (T): HA 4.505 4.505 4.626 -0.121 RESID 105 (T): C 173.548 173.548 172.795 0.753 RESID 105 (T): CA 61.250 61.250 61.390 -0.140 RESID 105 (T): CB 70.950 70.950 70.220 0.730 RESID 105 (T): H 8.950 8.950 7.595 1.355 RESID 106 (I): N 128.490 128.490 127.641 0.849 RESID 106 (I): HA 4.113 4.113 5.117 -1.004 RESID 106 (I): C 175.683 175.683 174.371 1.312 RESID 106 (I): CA 61.250 61.250 59.124 2.126 RESID 106 (I): CB 37.080 37.080 40.462 -3.382 RESID 106 (I): H 9.090 9.090 8.549 0.541 RESID 107 (L): N 129.960 129.960 129.863 0.097 RESID 107 (L): HA 4.371 4.371 4.923 -0.552 RESID 107 (L): C 176.597 176.597 174.839 1.758 RESID 107 (L): CA 54.764 54.764 54.262 0.502 RESID 107 (L): CB 41.380 41.380 46.453 -5.073 RESID 107 (L): H 8.100 8.100 9.267 -1.167 RESID 108 (T): N 120.520 120.520 120.004 0.516 RESID 108 (T): HA 5.052 5.052 4.465 0.587 RESID 108 (T): C 174.742 174.742 173.305 1.437 RESID 108 (T): CA 59.150 59.150 61.976 -2.826 RESID 108 (T): CB 72.610 72.610 69.338 3.272 RESID 108 (T): H 8.770 8.770 8.314 0.456 RESID 109 (D): N 120.490 120.490 125.897 -5.407 RESID 109 (D): HA 4.699 4.699 4.693 0.006 RESID 109 (D): C 178.486 178.486 175.556 2.930 RESID 109 (D): CA 52.180 52.180 54.418 -2.238 RESID 109 (D): CB 41.900 41.900 42.189 -0.289 RESID 109 (D): H 8.780 8.780 8.708 0.072 RESID 110 (K): HA 4.046 4.046 4.554 -0.508 RESID 110 (K): CA 58.126 58.126 55.721 2.405 RESID 110 (K): CB 31.111 31.111 32.309 -1.198 RESID 111 (F): N 119.280 119.280 119.774 -0.494 RESID 111 (F): HA 4.739 4.739 4.777 -0.038 RESID 111 (F): C 176.204 176.204 176.214 -0.010 RESID 111 (F): CA 57.000 57.000 58.088 -1.088 RESID 111 (F): CB 38.870 38.870 40.380 -1.510 RESID 111 (F): H 8.140 8.140 8.913 -0.773 RESID 112 (G): N 108.500 108.500 107.602 0.898 RESID 112 (G): C 174.044 174.044 173.868 0.176 RESID 112 (G): CA 45.310 45.310 44.821 0.489 RESID 112 (G): H 8.160 8.160 7.873 0.287 RESID 113 (Q): N 121.800 121.800 120.167 1.633 RESID 113 (Q): HA 4.657 4.657 4.784 -0.127 RESID 113 (Q): C 173.975 173.975 173.724 0.251 RESID 113 (Q): CA 52.860 52.860 52.627 0.233 RESID 113 (Q): CB 28.210 28.210 29.561 -1.351 RESID 113 (Q): H 8.550 8.550 8.737 -0.187 RESID 114 (P): HA 4.375 4.375 4.320 0.055 RESID 114 (P): CA 63.139 63.139 63.290 -0.151 RESID 114 (P): CB 32.503 32.503 31.660 0.843 RESID 115 (K): N 118.340 118.340 124.018 -5.678 RESID 115 (K): HA 4.476 4.476 4.006 0.470 RESID 115 (K): C 176.793 176.793 177.623 -0.830 RESID 115 (K): CA 56.210 56.210 56.582 -0.372 RESID 115 (K): CB 34.450 34.450 33.254 1.196 RESID 115 (K): H 8.230 8.230 8.049 0.181 RESID 116 (G): N 108.590 108.590 106.067 2.523 RESID 116 (G): C 173.334 173.334 174.763 -1.429 RESID 116 (G): CA 45.450 45.450 44.652 0.798 RESID 116 (G): H 8.970 8.970 8.171 0.799 RESID 117 (F): N 115.720 115.720 121.683 -5.963 RESID 117 (F): HA 5.602 5.602 4.328 1.274 RESID 117 (F): C 173.203 173.203 174.685 -1.482 RESID 117 (F): CA 55.280 55.280 58.611 -3.331 RESID 117 (F): CB 44.290 44.290 37.913 6.378 RESID 117 (F): H 7.390 7.390 7.279 0.111 RESID 118 (A): N 120.800 120.800 126.335 -5.535 RESID 118 (A): HA 5.216 5.216 5.699 -0.483 RESID 118 (A): C 175.150 175.150 175.111 0.039 RESID 118 (A): CA 50.100 50.100 50.577 -0.477 RESID 118 (A): CB 23.490 23.490 23.449 0.041 RESID 118 (A): H 9.290 9.290 8.123 1.167 RESID 119 (Y): N 116.410 116.410 114.290 2.120 RESID 119 (Y): HA 5.929 5.929 5.403 0.526 RESID 119 (Y): C 176.163 176.163 173.347 2.816 RESID 119 (Y): CA 54.730 54.730 56.695 -1.965 RESID 119 (Y): CB 40.530 40.530 40.882 -0.352 RESID 119 (Y): H 8.690 8.690 7.829 0.861 RESID 120 (V): N 122.040 122.040 118.507 3.533 RESID 120 (V): HA 4.313 4.313 5.214 -0.901 RESID 120 (V): C 172.571 172.571 175.103 -2.532 RESID 120 (V): CA 61.570 61.570 59.640 1.930 RESID 120 (V): CB 33.090 33.090 34.455 -1.365 RESID 120 (V): H 8.180 8.180 8.149 0.031 RESID 121 (E): N 127.660 127.660 122.284 5.376 RESID 121 (E): HA 4.756 4.756 5.022 -0.266 RESID 121 (E): C 175.608 175.608 174.707 0.901 RESID 121 (E): CA 54.320 54.320 54.179 0.141 RESID 121 (E): CB 32.770 32.770 33.555 -0.785 RESID 121 (E): H 8.540 8.540 8.917 -0.377 RESID 122 (F): N 127.040 127.040 119.981 7.059 RESID 122 (F): HA 5.243 5.243 4.913 0.330 RESID 122 (F): C 175.428 175.428 174.328 1.100 RESID 122 (F): CA 56.960 56.960 57.656 -0.696 RESID 122 (F): CB 41.970 41.970 42.834 -0.864 RESID 122 (F): H 9.140 9.140 8.086 1.054 RESID 123 (V): N 119.520 119.520 120.835 -1.315 RESID 123 (V): HA 3.707 3.707 3.913 -0.206 RESID 123 (V): C 176.096 176.096 175.771 0.325 RESID 123 (V): CA 65.913 65.913 64.527 1.386 RESID 123 (V): CB 33.312 33.312 31.608 1.704 RESID 123 (V): H 8.460 8.460 7.355 1.105 RESID 124 (E): N 117.650 117.650 119.094 -1.444 RESID 124 (E): HA 4.547 4.547 4.400 0.147 RESID 124 (E): C 177.173 177.173 178.020 -0.847 RESID 124 (E): CA 55.740 55.740 56.807 -1.067 RESID 124 (E): CB 30.290 30.290 29.922 0.368 RESID 124 (E): H 8.820 8.820 8.190 0.630 RESID 125 (I): N 122.410 122.410 126.112 -3.702 RESID 125 (I): HA 3.887 3.887 3.821 0.066 RESID 125 (I): C 178.479 178.479 177.386 1.093 RESID 125 (I): CA 64.710 64.710 65.193 -0.483 RESID 125 (I): CB 38.530 38.530 38.069 0.461 RESID 125 (I): H 8.640 8.640 8.590 0.050 RESID 126 (D): N 119.400 119.400 120.821 -1.421 RESID 126 (D): HA 4.313 4.313 4.397 -0.084 RESID 126 (D): C 176.586 176.586 177.869 -1.283 RESID 126 (D): CA 56.070 56.070 58.334 -2.264 RESID 126 (D): CB 40.120 40.120 40.979 -0.859 RESID 126 (D): H 8.490 8.490 8.522 -0.032 RESID 127 (A): N 119.890 119.890 122.606 -2.716 RESID 127 (A): HA 3.807 3.807 4.056 -0.249 RESID 127 (A): C 179.181 179.181 179.896 -0.715 RESID 127 (A): CA 54.610 54.610 55.082 -0.472 RESID 127 (A): CB 20.110 20.110 18.429 1.681 RESID 127 (A): H 7.240 7.240 8.070 -0.830 RESID 128 (V): N 116.730 116.730 119.020 -2.290 RESID 128 (V): HA 3.142 3.142 3.698 -0.556 RESID 128 (V): C 176.945 176.945 177.233 -0.288 RESID 128 (V): CA 66.930 66.930 65.228 1.702 RESID 128 (V): CB 31.670 31.670 31.748 -0.078 RESID 128 (V): H 7.340 7.340 7.558 -0.218 RESID 129 (Q): N 115.050 115.050 119.848 -4.798 RESID 129 (Q): HA 3.941 3.941 3.942 -0.001 RESID 129 (Q): C 178.764 178.764 178.473 0.291 RESID 129 (Q): CA 58.560 58.560 59.627 -1.067 RESID 129 (Q): CB 27.920 27.920 28.369 -0.449 RESID 129 (Q): H 7.280 7.280 8.506 -1.226 RESID 130 (N): N 116.050 116.050 117.636 -1.586 RESID 130 (N): HA 4.450 4.450 4.496 -0.046 RESID 130 (N): C 177.652 177.652 177.349 0.303 RESID 130 (N): CA 55.400 55.400 56.053 -0.652 RESID 130 (N): CB 37.370 37.370 38.532 -1.162 RESID 130 (N): H 7.000 7.000 7.935 -0.935 RESID 131 (A): N 124.180 124.180 123.083 1.097 RESID 131 (A): HA 4.288 4.288 4.122 0.166 RESID 131 (A): C 180.149 180.149 179.372 0.777 RESID 131 (A): CA 55.300 55.300 54.611 0.689 RESID 131 (A): CB 19.400 19.400 18.844 0.556 RESID 131 (A): H 8.340 8.340 7.443 0.897 RESID 132 (L): N 117.570 117.570 115.778 1.792 RESID 132 (L): HA 3.929 3.929 4.154 -0.225 RESID 132 (L): C 180.273 180.273 177.986 2.287 RESID 132 (L): CA 57.940 57.940 56.974 0.966 RESID 132 (L): CB 40.600 40.600 41.654 -1.054 RESID 132 (L): H 8.080 8.080 8.185 -0.105 RESID 133 (L): N 117.250 117.250 119.463 -2.213 RESID 133 (L): HA 4.347 4.347 4.242 0.105 RESID 133 (L): C 177.652 177.652 176.988 0.664 RESID 133 (L): CA 56.130 56.130 56.908 -0.778 RESID 133 (L): CB 40.630 40.630 43.351 -2.721 RESID 133 (L): H 7.250 7.250 7.227 0.023 RESID 134 (L): N 117.420 117.420 118.872 -1.452 RESID 134 (L): HA 4.509 4.509 4.535 -0.026 RESID 134 (L): C 177.787 177.787 175.205 2.582 RESID 134 (L): CA 54.430 54.430 54.403 0.027 RESID 134 (L): CB 44.540 44.540 42.609 1.931 RESID 134 (L): H 8.000 8.000 8.191 -0.191 RESID 135 (N): N 120.280 120.280 120.741 -0.461 RESID 135 (N): HA 4.344 4.344 4.848 -0.504 RESID 135 (N): C 174.454 174.454 174.696 -0.242 RESID 135 (N): CA 56.680 56.680 53.856 2.824 RESID 135 (N): CB 39.440 39.440 40.854 -1.414 RESID 135 (N): H 7.520 7.520 8.830 -1.310 RESID 136 (E): N 118.740 118.740 120.754 -2.014 RESID 136 (E): HA 4.015 4.015 4.346 -0.331 RESID 136 (E): C 175.964 175.964 176.041 -0.077 RESID 136 (E): CA 59.150 59.150 57.125 2.025 RESID 136 (E): CB 29.163 29.163 27.664 1.499 RESID 136 (E): H 8.660 8.660 8.433 0.227 RESID 137 (T): N 108.510 108.510 118.506 -9.996 RESID 137 (T): HA 4.508 4.508 4.452 0.056 RESID 137 (T): C 173.064 173.064 173.913 -0.849 RESID 137 (T): CA 61.590 61.590 62.772 -1.182 RESID 137 (T): CB 71.590 71.590 70.423 1.167 RESID 137 (T): H 7.530 7.530 8.268 -0.738 RESID 138 (E): N 119.500 119.500 122.176 -2.676 RESID 138 (E): HA 4.876 4.876 4.706 0.170 RESID 138 (E): C 175.568 175.568 174.536 1.032 RESID 138 (E): CA 55.800 55.800 56.111 -0.311 RESID 138 (E): CB 31.960 31.960 32.125 -0.165 RESID 138 (E): H 8.400 8.400 8.375 0.025 RESID 139 (L): N 124.350 124.350 126.534 -2.184 RESID 139 (L): HA 4.475 4.475 4.641 -0.166 RESID 139 (L): C 176.818 176.818 176.210 0.608 RESID 139 (L): CA 54.020 54.020 54.436 -0.416 RESID 139 (L): CB 44.650 44.650 43.801 0.849 RESID 139 (L): H 8.640 8.640 9.095 -0.455 RESID 140 (H): N 131.790 131.790 123.474 8.316 RESID 140 (H): HA 4.569 4.569 4.173 0.396 RESID 140 (H): C 176.532 176.532 174.882 1.650 RESID 140 (H): CA 56.379 56.379 57.095 -0.716 RESID 140 (H): CB 28.840 28.840 28.887 -0.046 RESID 140 (H): H 9.990 9.990 9.154 0.836 RESID 141 (G): N 102.360 102.360 101.950 0.410 RESID 141 (G): C 173.520 173.520 174.238 -0.718 RESID 141 (G): CA 45.460 45.460 44.987 0.473 RESID 141 (G): H 8.810 8.810 8.351 0.459 RESID 142 (R): N 118.870 118.870 119.354 -0.484 RESID 142 (R): HA 4.592 4.592 4.699 -0.107 RESID 142 (R): C 174.454 174.454 174.353 0.101 RESID 142 (R): CA 54.160 54.160 54.392 -0.231 RESID 142 (R): CB 33.620 33.620 33.373 0.247 RESID 142 (R): H 7.450 7.450 7.861 -0.411 RESID 143 (Q): N 119.460 119.460 119.754 -0.294 RESID 143 (Q): HA 4.341 4.341 4.506 -0.165 RESID 143 (Q): C 175.864 175.864 174.560 1.304 RESID 143 (Q): CA 55.288 55.288 55.007 0.281 RESID 143 (Q): CB 29.500 29.500 30.311 -0.811 RESID 143 (Q): H 8.480 8.480 8.477 0.003 RESID 144 (L): N 126.570 126.570 117.024 9.546 RESID 144 (L): HA 4.499 4.499 4.976 -0.477 RESID 144 (L): C 177.321 177.321 175.849 1.472 RESID 144 (L): CA 54.785 54.785 52.430 2.355 RESID 144 (L): CB 44.220 44.220 44.202 0.018 RESID 144 (L): H 9.120 9.120 8.132 0.988 RESID 145 (K): N 121.040 121.040 121.153 -0.113 RESID 145 (K): HA 5.189 5.189 4.736 0.453 RESID 145 (K): C 177.374 177.374 175.002 2.372 RESID 145 (K): CA 53.810 53.810 55.253 -1.443 RESID 145 (K): CB 33.710 33.710 34.776 -1.066 RESID 145 (K): H 7.770 7.770 8.888 -1.118 RESID 146 (V): N 125.710 125.710 129.235 -3.525 RESID 146 (V): HA 4.966 4.966 5.156 -0.190 RESID 146 (V): C 174.315 174.315 175.328 -1.013 RESID 146 (V): CA 61.830 61.830 61.207 0.623 RESID 146 (V): CB 34.760 34.760 33.061 1.699 RESID 146 (V): H 9.150 9.150 9.181 -0.031 RESID 147 (S): N 120.350 120.350 122.934 -2.584 RESID 147 (S): HA 4.785 4.785 4.810 -0.025 RESID 147 (S): C 172.875 172.875 173.730 -0.855 RESID 147 (S): CA 56.820 56.820 56.106 0.714 RESID 147 (S): CB 66.290 66.290 66.670 -0.380 RESID 147 (S): H 9.010 9.010 9.058 -0.048 RESID 148 (A): N 124.950 124.950 127.174 -2.224 RESID 148 (A): HA 4.380 4.380 4.186 0.194 RESID 148 (A): C 177.449 177.449 177.671 -0.222 RESID 148 (A): CA 53.030 53.030 52.708 0.322 RESID 148 (A): CB 18.838 18.838 19.342 -0.504 RESID 148 (A): H 9.000 9.000 8.743 0.257 RESID 149 (K): N 123.420 123.420 126.135 -2.715 RESID 149 (K): HA 4.066 4.066 4.328 -0.262 RESID 149 (K): C 175.910 175.910 175.060 0.850 RESID 149 (K): CA 58.420 58.420 55.131 3.289 RESID 149 (K): CB 33.723 33.723 32.597 1.126 RESID 149 (K): H 8.200 8.200 8.628 -0.428 RESID 150 (R): N 120.500 120.500 126.450 -5.950 RESID 150 (R): HA 4.313 4.313 4.462 -0.149 RESID 150 (R): C 175.579 175.579 175.797 -0.218 RESID 150 (R): CA 55.640 55.640 55.171 0.469 RESID 150 (R): CB 30.980 30.980 29.505 1.475 RESID 150 (R): H 8.360 8.360 7.776 0.584 RESID 151 (T): N 116.330 116.330 120.541 -4.211 RESID 151 (T): HA 4.239 4.239 4.423 -0.184 RESID 151 (T): C 173.848 173.848 173.778 0.070 RESID 151 (T): CA 61.780 61.780 61.317 0.463 RESID 151 (T): CB 69.350 69.350 69.598 -0.248 RESID 151 (T): H 8.100 8.100 8.293 -0.193 RESID 152 (N): N 121.180 121.180 122.832 -1.652 RESID 152 (N): HA 4.640 4.640 4.794 -0.154 RESID 152 (N): C 174.129 174.129 174.000 0.129 RESID 152 (N): CA 53.150 53.150 52.626 0.524 RESID 152 (N): CB 38.890 38.890 40.261 -1.371 RESID 152 (N): H 8.360 8.360 8.195 0.165 RESID 153 (I): N 122.730 122.730 119.890 2.840 RESID 153 (I): HA 4.390 4.390 4.589 -0.199 RESID 153 (I): C 174.354 174.354 174.920 -0.566 RESID 153 (I): CA 58.720 58.720 60.065 -1.345 RESID 153 (I): CB 38.890 38.890 37.623 1.267 RESID 153 (I): H 8.030 8.030 8.268 -0.238 N HA C CA CB H RESID 42 (L): -1.157 -0.118 1.439 0.470 1.271 -0.005 RESID 43 (R): -3.833 -0.145 1.341 4.038 -0.222 -0.159 RESID 45 (M): 3.195 -0.317 ----- -0.383 -3.145 0.582 RESID 46 (Q): 1.913 0.152 ----- -2.596 0.913 -0.100 RESID 47 (A): 1.676 -0.066 -0.162 0.190 1.025 0.262 RESID 48 (K): 0.675 -0.186 ----- -0.165 -0.395 0.423 RESID 49 (V): 0.656 0.352 ----- -2.687 0.562 0.607 RESID 50 (E): 1.422 0.018 -1.397 -2.425 1.615 0.624 RESID 51 (K): 2.679 -0.727 -1.273 -0.802 -4.470 -0.047 RESID 52 (E): 1.959 0.126 -0.895 -0.262 0.887 0.233 RESID 53 (M): 5.665 -0.150 -1.370 -2.372 1.010 0.761 RESID 54 (G): 3.278 ----- -0.352 0.202 ----- 0.746 RESID 55 (A): 0.573 -0.232 0.124 0.987 0.760 0.037 RESID 56 (V): 4.197 0.276 2.097 -1.819 1.727 0.763 RESID 57 (Q): 7.497 -0.001 -0.794 -1.133 1.330 0.390 RESID 58 (D): 2.242 -0.586 -0.821 -1.463 -1.335 0.293 RESID 59 (S): 1.422 0.087 -0.682 -2.976 -0.291 -0.083 RESID 60 (S): 3.177 0.023 -1.039 0.826 1.131 0.429 RESID 61 (S): 0.634 0.129 -1.423 -1.708 0.952 -0.238 RESID 62 (T): -2.089 0.110 -1.601 -3.658 1.021 0.531 RESID 63 (S): -0.946 0.336 -0.492 -2.990 0.759 0.581 RESID 64 (A): 3.337 0.238 -0.252 -1.373 0.890 0.723 RESID 65 (T): 0.940 0.073 0.193 -2.414 1.479 0.491 RESID 66 (Q): 2.053 -0.318 0.279 0.265 -1.442 0.828 RESID 67 (A): 0.480 -0.211 0.271 -0.389 -0.467 -0.193 RESID 68 (E): 0.056 0.053 ----- -1.083 0.495 -0.180 RESID 69 (K): 0.913 -0.005 -0.674 -0.438 0.588 0.150 RESID 70 (E): 2.799 -0.070 0.926 -0.346 -0.170 0.588 RESID 71 (E): 4.194 -0.274 -0.584 1.413 -0.706 0.260 RESID 72 (V): -0.986 -0.392 2.080 -0.968 0.628 -0.286 RESID 73 (D): 6.522 -0.436 1.224 1.311 -0.425 -0.159 RESID 74 (S): 0.854 -0.480 -1.020 3.465 -0.058 0.481 RESID 75 (R): -2.575 0.123 -0.446 1.208 0.522 -0.266 RESID 76 (S): -1.917 0.624 -0.364 0.858 -0.238 0.027 RESID 77 (I): -1.384 0.157 0.174 -1.038 -0.182 0.357 RESID 78 (Y): -3.130 0.459 -0.318 -1.036 0.938 -0.086 RESID 79 (V): -1.773 0.212 -1.105 -1.251 1.923 0.493 RESID 80 (G): -0.590 ----- -0.105 0.778 ----- 0.541 RESID 81 (N): 1.525 -0.074 -0.948 -0.781 0.060 -1.038 RESID 82 (V): 0.755 -0.489 1.330 -0.648 -0.768 -0.185 RESID 83 (D): 8.870 1.215 ----- 1.808 2.232 0.374 RESID 84 (Y): 3.718 0.225 2.048 0.682 -0.277 0.102 RESID 85 (A): 0.953 -0.209 1.654 1.268 0.409 0.642 RESID 86 (C): -0.918 0.029 0.220 0.742 -1.482 0.389 RESID 87 (T): -2.276 0.045 0.261 0.549 -0.704 -0.882 RESID 88 (P): ----- -0.123 ----- 0.403 -0.389 ----- RESID 89 (E): -0.701 -0.050 -0.115 0.786 -0.029 -0.253 RESID 90 (E): 2.530 -0.073 0.682 0.663 2.001 0.141 RESID 91 (V): -1.297 0.288 0.260 0.027 -0.570 0.380 RESID 92 (Q): 0.773 -0.267 -0.408 1.763 -0.621 0.643 RESID 93 (Q): -1.560 -0.005 0.746 0.451 -0.286 -0.000 RESID 94 (H): -0.938 -0.324 -1.625 0.297 2.014 0.382 RESID 95 (F): ----- -0.467 ----- 1.076 3.299 ----- RESID 96 (Q): 0.711 -0.255 -1.370 0.448 -0.401 0.147 RESID 97 (S): -1.490 0.083 0.746 -1.151 -0.700 0.555 RESID 98 (C): 1.521 -0.300 -0.750 0.757 -0.319 0.585 RESID 99 (G): -2.186 ----- -2.355 0.146 ----- -0.659 RESID 100 (T): -0.125 0.329 1.570 1.173 -0.979 1.922 RESID 101 (V): 4.692 -0.538 0.542 2.896 -1.789 1.015 RESID 102 (N): -0.050 -0.169 -0.391 -0.104 -0.036 0.073 RESID 103 (R): -2.344 -0.207 -0.086 1.980 -0.737 -0.471 RESID 104 (V): 3.958 -0.359 0.029 0.291 -1.360 0.112 RESID 105 (T): -1.375 -0.121 0.753 -0.140 0.730 1.355 RESID 106 (I): 0.849 -1.004 1.312 2.126 -3.382 0.541 RESID 107 (L): 0.097 -0.552 1.758 0.502 -5.073 -1.167 RESID 108 (T): 0.516 0.587 1.437 -2.826 3.272 0.456 RESID 109 (D): -5.407 0.006 2.930 -2.238 -0.289 0.072 RESID 110 (K): ----- -0.508 ----- 2.405 -1.198 ----- RESID 111 (F): -0.494 -0.038 -0.010 -1.088 -1.510 -0.773 RESID 112 (G): 0.898 ----- 0.176 0.489 ----- 0.287 RESID 113 (Q): 1.633 -0.127 0.251 0.233 -1.351 -0.187 RESID 114 (P): ----- 0.055 ----- -0.151 0.843 ----- RESID 115 (K): -5.678 0.470 -0.830 -0.372 1.196 0.181 RESID 116 (G): 2.523 ----- -1.429 0.798 ----- 0.799 RESID 117 (F): -5.963 1.274 -1.482 -3.331 6.378 0.111 RESID 118 (A): -5.535 -0.483 0.039 -0.477 0.041 1.167 RESID 119 (Y): 2.120 0.526 2.816 -1.965 -0.352 0.861 RESID 120 (V): 3.533 -0.901 -2.532 1.930 -1.365 0.031 RESID 121 (E): 5.376 -0.266 0.901 0.141 -0.785 -0.377 RESID 122 (F): 7.059 0.330 1.100 -0.696 -0.864 1.054 RESID 123 (V): -1.315 -0.206 0.325 1.386 1.704 1.105 RESID 124 (E): -1.444 0.147 -0.847 -1.067 0.368 0.630 RESID 125 (I): -3.702 0.066 1.093 -0.483 0.461 0.050 RESID 126 (D): -1.421 -0.084 -1.283 -2.264 -0.859 -0.032 RESID 127 (A): -2.716 -0.249 -0.715 -0.472 1.681 -0.830 RESID 128 (V): -2.290 -0.556 -0.288 1.702 -0.078 -0.218 RESID 129 (Q): -4.798 -0.001 0.291 -1.067 -0.449 -1.226 RESID 130 (N): -1.586 -0.046 0.303 -0.652 -1.162 -0.935 RESID 131 (A): 1.097 0.166 0.777 0.689 0.556 0.897 RESID 132 (L): 1.792 -0.225 2.287 0.966 -1.054 -0.105 RESID 133 (L): -2.213 0.105 0.664 -0.778 -2.721 0.023 RESID 134 (L): -1.452 -0.026 2.582 0.027 1.931 -0.191 RESID 135 (N): -0.461 -0.504 -0.242 2.824 -1.414 -1.310 RESID 136 (E): -2.014 -0.331 -0.077 2.025 1.499 0.227 RESID 137 (T): -9.996 0.056 -0.849 -1.182 1.167 -0.738 RESID 138 (E): -2.676 0.170 1.032 -0.311 -0.165 0.025 RESID 139 (L): -2.184 -0.166 0.608 -0.416 0.849 -0.455 RESID 140 (H): 8.316 0.396 1.650 -0.716 -0.046 0.836 RESID 141 (G): 0.410 ----- -0.718 0.473 ----- 0.459 RESID 142 (R): -0.484 -0.107 0.101 -0.231 0.247 -0.411 RESID 143 (Q): -0.294 -0.165 1.304 0.281 -0.811 0.003 RESID 144 (L): 9.546 -0.477 1.472 2.355 0.018 0.988 RESID 145 (K): -0.113 0.453 2.372 -1.443 -1.066 -1.118 RESID 146 (V): -3.525 -0.190 -1.013 0.623 1.699 -0.031 RESID 147 (S): -2.584 -0.025 -0.855 0.714 -0.380 -0.048 RESID 148 (A): -2.224 0.194 -0.222 0.322 -0.504 0.257 RESID 149 (K): -2.715 -0.262 0.850 3.289 1.126 -0.428 RESID 150 (R): -5.950 -0.149 -0.218 0.469 1.475 0.584 RESID 151 (T): -4.211 -0.184 0.070 0.463 -0.248 -0.193 RESID 152 (N): -1.652 -0.154 0.129 0.524 -1.371 0.165 RESID 153 (I): 2.840 -0.199 -0.566 -1.345 1.267 -0.238 DATA CS_STAT_INFO N RMS: 3.268 ppm Count: 108 Average Difference: -0.165 +/- 3.279 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 117 Average Difference: 0.053 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 102 Average Difference: -0.138 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 112 Average Difference: 0.028 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 106 Average Difference: -0.055 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 108 Average Difference: -0.150 +/- 0.572 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 41 (A): N 123.425 123.425 124.477 -1.052 RESID 41 (A): HA 4.053 4.053 4.623 -0.570 RESID 41 (A): C 177.959 177.959 176.109 1.850 RESID 41 (A): CA 52.695 52.695 51.529 1.166 RESID 41 (A): CB 18.996 18.996 20.455 -1.459 RESID 41 (A): H 7.929 7.929 7.741 0.188 RESID 42 (L): N 120.311 120.311 121.470 -1.159 RESID 42 (L): HA 4.319 4.319 4.425 -0.106 RESID 42 (L): C 177.579 177.579 176.182 1.397 RESID 42 (L): CA 55.743 55.743 55.297 0.446 RESID 42 (L): CB 41.950 41.950 40.847 1.103 RESID 42 (L): H 8.136 8.136 8.139 -0.003 RESID 43 (R): N 121.516 121.516 125.828 -4.312 RESID 43 (R): HA 4.343 4.343 4.444 -0.101 RESID 43 (R): C 177.096 177.096 175.413 1.683 RESID 43 (R): CA 59.676 59.676 55.558 4.118 RESID 43 (R): CB 32.908 32.908 33.167 -0.259 RESID 43 (R): H 8.050 8.050 8.242 -0.192 RESID 45 (M): N 119.460 119.460 116.419 3.041 RESID 45 (M): HA 4.338 4.338 4.746 -0.408 RESID 45 (M): CA 56.060 56.060 55.943 0.117 RESID 45 (M): CB 29.770 29.770 33.586 -3.816 RESID 45 (M): H 8.480 8.480 8.016 0.464 RESID 46 (Q): N 122.270 122.270 120.947 1.323 RESID 46 (Q): HA 4.330 4.330 4.128 0.202 RESID 46 (Q): CA 55.898 55.898 58.490 -2.592 RESID 46 (Q): CB 28.840 28.840 28.098 0.742 RESID 46 (Q): H 8.430 8.430 8.584 -0.154 RESID 47 (A): N 122.720 122.720 121.024 1.696 RESID 47 (A): HA 4.226 4.226 4.269 -0.043 RESID 47 (A): C 177.804 177.804 178.337 -0.533 RESID 47 (A): CA 53.096 53.096 53.221 -0.126 RESID 47 (A): CB 19.380 19.380 18.396 0.984 RESID 47 (A): H 8.280 8.280 8.116 0.164 RESID 48 (K): N 119.580 119.580 118.717 0.863 RESID 48 (K): HA 4.012 4.012 4.257 -0.245 RESID 48 (K): CA 57.290 57.290 56.859 0.431 RESID 48 (K): CB 32.085 32.085 32.454 -0.369 RESID 48 (K): H 8.080 8.080 7.642 0.438 RESID 49 (V): N 121.030 121.030 121.351 -0.321 RESID 49 (V): HA 4.070 4.070 3.695 0.375 RESID 49 (V): CA 62.291 62.291 65.000 -2.709 RESID 49 (V): CB 32.550 32.550 31.932 0.618 RESID 49 (V): H 8.090 8.090 7.556 0.534 RESID 50 (E): N 118.970 118.970 116.581 2.389 RESID 50 (E): HA 4.305 4.305 4.091 0.214 RESID 50 (E): C 176.820 176.820 177.104 -0.284 RESID 50 (E): CA 56.334 56.334 58.509 -2.175 RESID 50 (E): CB 31.026 31.026 29.429 1.597 RESID 50 (E): H 8.250 8.250 7.788 0.462 RESID 51 (K): N 121.840 121.840 118.233 3.607 RESID 51 (K): HA 4.192 4.192 4.379 -0.187 RESID 51 (K): C 177.652 177.652 179.065 -1.413 RESID 51 (K): CA 57.012 57.012 57.882 -0.870 RESID 51 (K): CB 29.520 29.520 33.651 -4.131 RESID 51 (K): H 8.010 8.010 7.986 0.024 RESID 52 (E): N 121.184 121.184 120.087 1.097 RESID 52 (E): HA 4.296 4.296 4.058 0.238 RESID 52 (E): C 176.384 176.384 179.056 -2.672 RESID 52 (E): CA 57.415 57.415 59.331 -1.917 RESID 52 (E): CB 30.386 30.386 29.604 0.782 RESID 52 (E): H 8.285 8.285 8.115 0.170 RESID 53 (M): N 121.967 121.967 116.906 5.061 RESID 53 (M): HA 4.273 4.273 4.401 -0.128 RESID 53 (M): C 176.401 176.401 177.205 -0.804 RESID 53 (M): CA 55.186 55.186 58.122 -2.936 RESID 53 (M): CB 33.173 33.173 32.618 0.555 RESID 53 (M): H 8.255 8.255 8.083 0.172 RESID 54 (G): N 110.280 110.280 105.820 4.460 RESID 54 (G): C 174.176 174.176 174.102 0.074 RESID 54 (G): CA 45.520 45.520 45.230 0.290 RESID 54 (G): H 8.500 8.500 8.358 0.142 RESID 55 (A): N 123.420 123.420 123.918 -0.498 RESID 55 (A): HA 4.363 4.363 5.010 -0.647 RESID 55 (A): C 177.558 177.558 177.433 0.125 RESID 55 (A): CA 52.550 52.550 51.079 1.471 RESID 55 (A): CB 19.250 19.250 19.181 0.069 RESID 55 (A): H 7.940 7.940 7.735 0.205 RESID 56 (V): N 119.580 119.580 114.426 5.154 RESID 56 (V): HA 4.126 4.126 3.807 0.319 RESID 56 (V): C 178.069 178.069 176.553 1.516 RESID 56 (V): CA 62.470 62.470 65.055 -2.585 RESID 56 (V): CB 32.890 32.890 31.362 1.528 RESID 56 (V): H 8.080 8.080 7.618 0.462 RESID 57 (Q): N 124.180 124.180 118.108 6.072 RESID 57 (Q): HA 4.285 4.285 4.254 0.031 RESID 57 (Q): C 175.606 175.606 176.718 -1.112 RESID 57 (Q): CA 56.080 56.080 57.883 -1.803 RESID 57 (Q): CB 29.890 29.890 28.535 1.355 RESID 57 (Q): H 8.450 8.450 8.112 0.338 RESID 58 (D): N 122.320 122.320 119.938 2.382 RESID 58 (D): HA 4.140 4.140 5.030 -0.890 RESID 58 (D): C 176.480 176.480 176.928 -0.448 RESID 58 (D): CA 54.240 54.240 54.870 -0.630 RESID 58 (D): CB 41.380 41.380 42.988 -1.608 RESID 58 (D): H 8.420 8.420 8.271 0.149 RESID 59 (S): N 117.270 117.270 116.602 0.668 RESID 59 (S): HA 4.480 4.480 4.592 -0.112 RESID 59 (S): C 174.918 174.918 176.082 -1.164 RESID 59 (S): CA 58.690 58.690 62.359 -3.670 RESID 59 (S): CB 63.700 63.700 63.629 0.071 RESID 59 (S): H 8.430 8.430 8.576 -0.146 RESID 60 (S): N 117.890 117.890 116.768 1.122 RESID 60 (S): HA 4.460 4.460 4.724 -0.264 RESID 60 (S): C 174.868 174.868 174.612 0.256 RESID 60 (S): CA 59.070 59.070 58.200 0.870 RESID 60 (S): CB 63.800 63.800 62.383 1.417 RESID 60 (S): H 8.450 8.450 8.103 0.347 RESID 61 (S): N 117.500 117.500 117.001 0.499 RESID 61 (S): HA 4.627 4.627 4.699 -0.072 RESID 61 (S): C 174.819 174.819 175.816 -0.997 RESID 61 (S): CA 58.760 58.760 59.896 -1.136 RESID 61 (S): CB 63.670 63.670 63.245 0.425 RESID 61 (S): H 8.280 8.280 7.640 0.640 RESID 62 (T): N 115.660 115.660 116.091 -0.431 RESID 62 (T): HA 4.382 4.382 4.174 0.208 RESID 62 (T): C 174.830 174.830 176.093 -1.263 RESID 62 (T): CA 62.000 62.000 65.236 -3.236 RESID 62 (T): CB 69.680 69.680 68.629 1.050 RESID 62 (T): H 8.160 8.160 7.952 0.208 RESID 63 (S): N 118.100 118.100 118.050 0.050 RESID 63 (S): HA 4.453 4.453 4.199 0.254 RESID 63 (S): C 174.634 174.634 175.668 -1.034 RESID 63 (S): CA 58.590 58.590 61.431 -2.841 RESID 63 (S): CB 63.580 63.580 62.720 0.860 RESID 63 (S): H 8.290 8.290 7.788 0.502 RESID 64 (A): N 126.120 126.120 123.999 2.121 RESID 64 (A): HA 4.407 4.407 4.156 0.251 RESID 64 (A): C 178.376 178.376 178.778 -0.402 RESID 64 (A): CA 53.110 53.110 54.628 -1.518 RESID 64 (A): CB 19.350 19.350 18.652 0.698 RESID 64 (A): H 8.300 8.300 7.699 0.601 RESID 65 (T): N 112.880 112.880 111.705 1.175 RESID 65 (T): HA 4.288 4.288 4.198 0.090 RESID 65 (T): C 175.222 175.222 174.954 0.268 RESID 65 (T): CA 62.200 62.200 64.048 -1.848 RESID 65 (T): CB 70.040 70.040 68.758 1.282 RESID 65 (T): H 8.200 8.200 7.517 0.683 RESID 66 (Q): N 122.291 122.291 120.775 1.516 RESID 66 (Q): HA 4.100 4.100 4.470 -0.370 RESID 66 (Q): C 176.660 176.660 176.205 0.455 RESID 66 (Q): CA 57.275 57.275 56.986 0.289 RESID 66 (Q): CB 28.326 28.326 29.773 -1.447 RESID 66 (Q): H 8.418 8.418 7.545 0.873 RESID 67 (A): N 122.730 122.730 121.938 0.792 RESID 67 (A): HA 4.052 4.052 4.398 -0.346 RESID 67 (A): C 179.462 179.462 179.127 0.335 RESID 67 (A): CA 54.071 54.071 53.876 0.195 RESID 67 (A): CB 18.405 18.405 19.235 -0.830 RESID 67 (A): H 8.284 8.284 8.363 -0.079 RESID 68 (E): N 119.592 119.592 119.597 -0.005 RESID 68 (E): HA 4.079 4.079 4.021 0.058 RESID 68 (E): CA 57.847 57.847 59.087 -1.240 RESID 68 (E): CB 29.997 29.997 29.283 0.714 RESID 68 (E): H 8.078 8.078 8.286 -0.208 RESID 69 (K): N 121.015 121.015 120.190 0.825 RESID 69 (K): HA 4.004 4.004 4.006 -0.002 RESID 69 (K): C 177.871 177.871 178.520 -0.649 RESID 69 (K): CA 58.544 58.544 58.959 -0.415 RESID 69 (K): CB 32.503 32.503 31.900 0.603 RESID 69 (K): H 8.090 8.090 7.998 0.092 RESID 70 (E): N 118.996 118.996 116.205 2.791 RESID 70 (E): HA 4.029 4.029 4.157 -0.128 RESID 70 (E): C 178.364 178.364 177.383 0.981 RESID 70 (E): CA 58.669 58.669 58.837 -0.168 RESID 70 (E): CB 29.550 29.550 29.742 -0.192 RESID 70 (E): H 8.251 8.251 7.727 0.524 RESID 71 (E): N 121.851 121.851 117.847 4.004 RESID 71 (E): HA 4.020 4.020 4.231 -0.211 RESID 71 (E): C 178.705 178.705 178.552 0.153 RESID 71 (E): CA 59.365 59.365 58.130 1.235 RESID 71 (E): CB 29.411 29.411 29.896 -0.485 RESID 71 (E): H 8.005 8.005 7.793 0.212 RESID 72 (V): N 120.572 120.572 120.515 0.057 RESID 72 (V): HA 3.659 3.659 4.047 -0.388 RESID 72 (V): C 179.869 179.869 177.962 1.907 RESID 72 (V): CA 65.318 65.318 66.558 -1.240 RESID 72 (V): CB 32.241 32.241 31.659 0.582 RESID 72 (V): H 7.844 7.844 8.131 -0.287 RESID 73 (D): N 123.749 123.749 117.639 6.110 RESID 73 (D): HA 4.107 4.107 4.497 -0.390 RESID 73 (D): C 178.853 178.853 177.928 0.925 RESID 73 (D): CA 57.833 57.833 56.649 1.184 RESID 73 (D): CB 39.721 39.721 40.316 -0.594 RESID 73 (D): H 8.602 8.602 8.599 0.003 RESID 74 (S): N 115.484 115.484 114.037 1.447 RESID 74 (S): HA 4.308 4.308 4.563 -0.255 RESID 74 (S): C 173.357 173.357 174.909 -1.552 RESID 74 (S): CA 61.037 61.037 58.842 2.195 RESID 74 (S): CB 63.406 63.406 63.276 0.130 RESID 74 (S): H 8.098 8.098 7.399 0.699 RESID 75 (R): N 118.929 118.929 121.613 -2.684 RESID 75 (R): HA 4.698 4.698 4.502 0.196 RESID 75 (R): C 174.593 174.593 174.899 -0.306 RESID 75 (R): CA 55.882 55.882 54.809 1.073 RESID 75 (R): CB 30.665 30.665 29.562 1.103 RESID 75 (R): H 7.295 7.295 7.347 -0.052 RESID 76 (S): N 112.430 112.430 113.902 -1.472 RESID 76 (S): HA 6.060 6.060 5.465 0.595 RESID 76 (S): C 172.876 172.876 173.181 -0.305 RESID 76 (S): CA 57.140 57.140 56.211 0.929 RESID 76 (S): CB 66.790 66.790 66.967 -0.177 RESID 76 (S): H 7.480 7.480 7.525 -0.045 RESID 77 (I): N 113.480 113.480 114.812 -1.332 RESID 77 (I): HA 5.040 5.040 4.915 0.125 RESID 77 (I): C 173.901 173.901 173.673 0.228 RESID 77 (I): CA 59.300 59.300 60.072 -0.772 RESID 77 (I): CB 41.100 41.100 41.340 -0.240 RESID 77 (I): H 8.910 8.910 8.618 0.292 RESID 78 (Y): N 123.410 123.410 127.080 -3.670 RESID 78 (Y): HA 5.288 5.288 4.833 0.455 RESID 78 (Y): C 173.904 173.904 174.206 -0.302 RESID 78 (Y): CA 56.100 56.100 57.295 -1.196 RESID 78 (Y): CB 41.270 41.270 40.294 0.976 RESID 78 (Y): H 9.200 9.200 9.263 -0.063 RESID 79 (V): N 127.570 127.570 129.417 -1.847 RESID 79 (V): HA 4.903 4.903 4.569 0.334 RESID 79 (V): C 174.037 174.037 175.131 -1.094 RESID 79 (V): CA 60.220 60.220 61.725 -1.505 RESID 79 (V): CB 33.800 33.800 31.701 2.099 RESID 79 (V): H 9.020 9.020 8.771 0.249 RESID 80 (G): N 112.870 112.870 113.724 -0.854 RESID 80 (G): C 173.042 173.042 173.046 -0.004 RESID 80 (G): CA 43.730 43.730 43.053 0.677 RESID 80 (G): H 9.660 9.660 9.181 0.479 RESID 81 (N): N 116.490 116.490 114.941 1.549 RESID 81 (N): HA 4.187 4.187 4.241 -0.054 RESID 81 (N): C 173.561 173.561 174.542 -0.981 RESID 81 (N): CA 53.290 53.290 54.124 -0.834 RESID 81 (N): CB 37.640 37.640 37.025 0.615 RESID 81 (N): H 7.910 7.910 8.881 -0.971 RESID 82 (V): N 116.730 116.730 116.436 0.294 RESID 82 (V): HA 3.415 3.415 3.897 -0.482 RESID 82 (V): C 176.957 176.957 175.359 1.598 RESID 82 (V): CA 61.610 61.610 61.993 -0.383 RESID 82 (V): CB 31.660 31.660 32.851 -1.191 RESID 82 (V): H 7.340 7.340 7.513 -0.173 RESID 83 (D): N 130.560 130.560 121.781 8.779 RESID 83 (D): HA 5.600 5.600 4.454 1.146 RESID 83 (D): CA 55.780 55.780 54.335 1.445 RESID 83 (D): CB 44.330 44.330 41.013 3.317 RESID 83 (D): H 8.870 8.870 8.558 0.312 RESID 84 (Y): N 125.410 125.410 118.896 6.514 RESID 84 (Y): HA 4.389 4.389 4.377 0.012 RESID 84 (Y): C 176.793 176.793 175.195 1.598 RESID 84 (Y): CA 58.920 58.920 59.206 -0.287 RESID 84 (Y): CB 37.110 37.110 37.906 -0.796 RESID 84 (Y): H 8.160 8.160 8.036 0.124 RESID 85 (A): N 120.500 120.500 120.105 0.395 RESID 85 (A): HA 4.258 4.258 4.346 -0.088 RESID 85 (A): C 178.380 178.380 176.591 1.789 RESID 85 (A): CA 52.010 52.010 50.778 1.232 RESID 85 (A): CB 19.060 19.060 18.102 0.958 RESID 85 (A): H 8.770 8.770 7.260 1.510 RESID 86 (C): N 117.350 117.350 119.166 -1.816 RESID 86 (C): HA 4.340 4.340 4.144 0.196 RESID 86 (C): C 174.871 174.871 174.533 0.338 RESID 86 (C): CA 60.640 60.640 59.246 1.394 RESID 86 (C): CB 27.700 27.700 29.574 -1.874 RESID 86 (C): H 7.610 7.610 7.401 0.209 RESID 87 (T): N 114.580 114.580 118.287 -3.707 RESID 87 (T): HA 4.811 4.811 4.675 0.136 RESID 87 (T): C 174.044 174.044 173.749 0.295 RESID 87 (T): CA 58.900 58.900 58.938 -0.037 RESID 87 (T): CB 68.920 68.920 69.149 -0.229 RESID 87 (T): H 8.170 8.170 9.195 -1.025 RESID 88 (P): HA 3.990 3.990 4.106 -0.116 RESID 88 (P): CA 65.876 65.876 65.675 0.201 RESID 88 (P): CB 31.403 31.403 31.832 -0.430 RESID 89 (E): N 116.830 116.830 117.405 -0.575 RESID 89 (E): HA 4.014 4.014 4.046 -0.032 RESID 89 (E): C 178.625 178.625 178.785 -0.160 RESID 89 (E): CA 60.750 60.750 60.410 0.340 RESID 89 (E): CB 28.880 28.880 28.891 -0.011 RESID 89 (E): H 8.730 8.730 9.041 -0.311 RESID 90 (E): N 121.420 121.420 118.259 3.161 RESID 90 (E): HA 4.007 4.007 4.111 -0.104 RESID 90 (E): C 179.643 179.643 178.001 1.642 RESID 90 (E): CA 59.460 59.460 58.755 0.705 RESID 90 (E): CB 31.050 31.050 29.438 1.612 RESID 90 (E): H 7.910 7.910 7.848 0.062 RESID 91 (V): N 119.490 119.490 119.498 -0.008 RESID 91 (V): HA 3.583 3.583 3.457 0.126 RESID 91 (V): C 177.513 177.513 177.489 0.024 RESID 91 (V): CA 66.740 66.740 64.931 1.809 RESID 91 (V): CB 31.280 31.280 31.825 -0.545 RESID 91 (V): H 7.580 7.580 6.995 0.585 RESID 92 (Q): N 119.870 119.870 118.730 1.140 RESID 92 (Q): HA 3.696 3.696 3.988 -0.292 RESID 92 (Q): C 177.791 177.791 178.238 -0.447 RESID 92 (Q): CA 60.560 60.560 58.744 1.816 RESID 92 (Q): CB 27.620 27.620 28.075 -0.455 RESID 92 (Q): H 8.750 8.750 8.248 0.502 RESID 93 (Q): N 116.050 116.050 117.318 -1.268 RESID 93 (Q): HA 4.005 4.005 4.048 -0.043 RESID 93 (Q): C 177.995 177.995 177.909 0.086 RESID 93 (Q): CA 58.650 58.650 58.131 0.519 RESID 93 (Q): CB 28.290 28.290 28.431 -0.141 RESID 93 (Q): H 8.370 8.370 7.767 0.603 RESID 94 (H): N 119.340 119.340 119.680 -0.340 RESID 94 (H): HA 4.046 4.046 4.354 -0.308 RESID 94 (H): C 176.123 176.123 176.882 -0.759 RESID 94 (H): CA 59.600 59.600 59.136 0.464 RESID 94 (H): CB 32.070 32.070 30.008 2.062 RESID 94 (H): H 7.720 7.720 7.337 0.383 RESID 95 (F): HA 4.550 4.550 4.812 -0.262 RESID 95 (F): CA 58.862 58.862 56.473 2.389 RESID 95 (F): CB 40.836 40.836 37.806 3.030 RESID 96 (Q): N 120.730 120.730 120.705 0.025 RESID 96 (Q): HA 4.162 4.162 4.326 -0.164 RESID 96 (Q): C 176.205 176.205 177.201 -0.996 RESID 96 (Q): CA 58.720 58.720 58.559 0.161 RESID 96 (Q): CB 27.910 27.910 28.267 -0.357 RESID 96 (Q): H 7.800 7.800 7.634 0.166 RESID 97 (S): N 113.500 113.500 114.871 -1.371 RESID 97 (S): HA 4.318 4.318 4.232 0.086 RESID 97 (S): C 175.901 175.901 175.007 0.894 RESID 97 (S): CA 59.720 59.720 60.745 -1.025 RESID 97 (S): CB 62.380 62.380 62.883 -0.503 RESID 97 (S): H 8.380 8.380 8.325 0.056 RESID 98 (C): N 119.480 119.480 118.397 1.083 RESID 98 (C): HA 4.076 4.076 4.350 -0.274 RESID 98 (C): C 173.946 173.946 174.812 -0.866 RESID 98 (C): CA 61.130 61.130 60.515 0.615 RESID 98 (C): CB 28.890 28.890 29.089 -0.199 RESID 98 (C): H 8.180 8.180 7.634 0.546 RESID 99 (G): N 104.740 104.740 106.842 -2.102 RESID 99 (G): C 170.284 170.284 172.610 -2.326 RESID 99 (G): CA 44.340 44.340 44.279 0.061 RESID 99 (G): H 7.370 7.370 8.276 -0.906 RESID 100 (T): N 118.030 118.030 118.630 -0.600 RESID 100 (T): HA 4.276 4.276 3.912 0.364 RESID 100 (T): C 175.012 175.012 174.178 0.834 RESID 100 (T): CA 63.640 63.640 62.144 1.496 RESID 100 (T): CB 68.070 68.070 69.020 -0.950 RESID 100 (T): H 10.040 10.040 8.118 1.922 RESID 101 (V): N 130.480 130.480 127.278 3.202 RESID 101 (V): HA 3.740 3.740 4.260 -0.520 RESID 101 (V): C 175.150 175.150 174.818 0.332 RESID 101 (V): CA 63.410 63.410 60.765 2.645 RESID 101 (V): CB 32.480 32.480 33.366 -0.886 RESID 101 (V): H 9.160 9.160 8.409 0.751 RESID 102 (N): N 127.580 127.580 128.644 -1.064 RESID 102 (N): HA 4.781 4.781 4.905 -0.124 RESID 102 (N): C 174.958 174.958 175.211 -0.253 RESID 102 (N): CA 53.820 53.820 54.188 -0.368 RESID 102 (N): CB 40.800 40.800 40.686 0.114 RESID 102 (N): H 9.510 9.510 9.462 0.048 RESID 103 (R): N 115.420 115.420 119.026 -3.606 RESID 103 (R): HA 4.424 4.424 4.702 -0.278 RESID 103 (R): C 173.481 173.481 173.738 -0.257 RESID 103 (R): CA 56.220 56.220 55.268 0.952 RESID 103 (R): CB 33.790 33.790 34.615 -0.825 RESID 103 (R): H 7.460 7.460 7.960 -0.500 RESID 104 (V): N 125.340 125.340 122.269 3.071 RESID 104 (V): HA 4.623 4.623 5.088 -0.465 RESID 104 (V): C 174.574 174.574 174.350 0.224 RESID 104 (V): CA 61.340 61.340 61.133 0.207 RESID 104 (V): CB 34.240 34.240 35.883 -1.643 RESID 104 (V): H 8.680 8.680 8.440 0.240 RESID 105 (T): N 123.560 123.560 124.402 -0.842 RESID 105 (T): HA 4.505 4.505 4.602 -0.097 RESID 105 (T): C 173.548 173.548 172.622 0.926 RESID 105 (T): CA 61.250 61.250 61.079 0.171 RESID 105 (T): CB 70.950 70.950 70.779 0.171 RESID 105 (T): H 8.950 8.950 7.569 1.381 RESID 106 (I): N 128.490 128.490 126.507 1.983 RESID 106 (I): HA 4.113 4.113 5.027 -0.914 RESID 106 (I): C 175.683 175.683 174.329 1.354 RESID 106 (I): CA 61.250 61.250 59.125 2.125 RESID 106 (I): CB 37.080 37.080 40.439 -3.359 RESID 106 (I): H 9.090 9.090 8.414 0.676 RESID 107 (L): N 129.960 129.960 128.928 1.032 RESID 107 (L): HA 4.371 4.371 4.942 -0.571 RESID 107 (L): C 176.597 176.597 175.014 1.583 RESID 107 (L): CA 54.764 54.764 54.234 0.530 RESID 107 (L): CB 41.380 41.380 46.710 -5.330 RESID 107 (L): H 8.100 8.100 9.195 -1.095 RESID 108 (T): N 120.520 120.520 120.460 0.060 RESID 108 (T): HA 5.052 5.052 4.541 0.511 RESID 108 (T): C 174.742 174.742 173.206 1.536 RESID 108 (T): CA 59.150 59.150 61.440 -2.290 RESID 108 (T): CB 72.610 72.610 69.412 3.198 RESID 108 (T): H 8.770 8.770 8.448 0.322 RESID 109 (D): N 120.490 120.490 125.789 -5.299 RESID 109 (D): HA 4.699 4.699 4.699 0.000 RESID 109 (D): C 178.486 178.486 175.621 2.865 RESID 109 (D): CA 52.180 52.180 54.619 -2.439 RESID 109 (D): CB 41.900 41.900 42.233 -0.332 RESID 109 (D): H 8.780 8.780 8.662 0.118 RESID 110 (K): HA 4.046 4.046 4.535 -0.489 RESID 110 (K): CA 58.126 58.126 56.095 2.031 RESID 110 (K): CB 31.111 31.111 32.300 -1.188 RESID 111 (F): N 119.280 119.280 119.961 -0.681 RESID 111 (F): HA 4.739 4.739 4.801 -0.062 RESID 111 (F): C 176.204 176.204 176.239 -0.035 RESID 111 (F): CA 57.000 57.000 57.910 -0.910 RESID 111 (F): CB 38.870 38.870 40.388 -1.518 RESID 111 (F): H 8.140 8.140 9.154 -1.014 RESID 112 (G): N 108.500 108.500 107.555 0.945 RESID 112 (G): C 174.044 174.044 173.953 0.091 RESID 112 (G): CA 45.310 45.310 44.813 0.497 RESID 112 (G): H 8.160 8.160 7.893 0.267 RESID 113 (Q): N 121.800 121.800 120.757 1.043 RESID 113 (Q): HA 4.657 4.657 4.724 -0.067 RESID 113 (Q): C 173.975 173.975 173.841 0.134 RESID 113 (Q): CA 52.860 52.860 52.826 0.034 RESID 113 (Q): CB 28.210 28.210 29.253 -1.043 RESID 113 (Q): H 8.550 8.550 8.692 -0.142 RESID 114 (P): HA 4.375 4.375 4.328 0.047 RESID 114 (P): CA 63.139 63.139 63.216 -0.077 RESID 114 (P): CB 32.503 32.503 31.710 0.793 RESID 115 (K): N 118.340 118.340 123.413 -5.073 RESID 115 (K): HA 4.476 4.476 4.039 0.437 RESID 115 (K): C 176.793 176.793 177.671 -0.878 RESID 115 (K): CA 56.210 56.210 56.871 -0.661 RESID 115 (K): CB 34.450 34.450 33.051 1.399 RESID 115 (K): H 8.230 8.230 8.107 0.123 RESID 116 (G): N 108.590 108.590 106.602 1.988 RESID 116 (G): C 173.334 173.334 174.630 -1.296 RESID 116 (G): CA 45.450 45.450 44.572 0.878 RESID 116 (G): H 8.970 8.970 8.096 0.874 RESID 117 (F): N 115.720 115.720 122.205 -6.485 RESID 117 (F): HA 5.602 5.602 4.370 1.232 RESID 117 (F): C 173.203 173.203 174.645 -1.442 RESID 117 (F): CA 55.280 55.280 58.589 -3.309 RESID 117 (F): CB 44.290 44.290 37.894 6.396 RESID 117 (F): H 7.390 7.390 7.323 0.067 RESID 118 (A): N 120.800 120.800 126.423 -5.623 RESID 118 (A): HA 5.216 5.216 5.606 -0.390 RESID 118 (A): C 175.150 175.150 175.055 0.095 RESID 118 (A): CA 50.100 50.100 50.429 -0.329 RESID 118 (A): CB 23.490 23.490 23.452 0.038 RESID 118 (A): H 9.290 9.290 8.299 0.991 RESID 119 (Y): N 116.410 116.410 114.381 2.029 RESID 119 (Y): HA 5.929 5.929 5.521 0.408 RESID 119 (Y): C 176.163 176.163 173.624 2.539 RESID 119 (Y): CA 54.730 54.730 56.326 -1.596 RESID 119 (Y): CB 40.530 40.530 40.855 -0.325 RESID 119 (Y): H 8.690 8.690 7.792 0.898 RESID 120 (V): N 122.040 122.040 118.786 3.254 RESID 120 (V): HA 4.313 4.313 5.314 -1.001 RESID 120 (V): C 172.571 172.571 175.163 -2.592 RESID 120 (V): CA 61.570 61.570 59.663 1.907 RESID 120 (V): CB 33.090 33.090 34.467 -1.377 RESID 120 (V): H 8.180 8.180 8.093 0.087 RESID 121 (E): N 127.660 127.660 122.273 5.387 RESID 121 (E): HA 4.756 4.756 5.247 -0.491 RESID 121 (E): C 175.608 175.608 174.817 0.791 RESID 121 (E): CA 54.320 54.320 54.037 0.283 RESID 121 (E): CB 32.770 32.770 33.682 -0.912 RESID 121 (E): H 8.540 8.540 8.971 -0.431 RESID 122 (F): N 127.040 127.040 118.732 8.308 RESID 122 (F): HA 5.243 5.243 4.903 0.340 RESID 122 (F): C 175.428 175.428 173.859 1.569 RESID 122 (F): CA 56.960 56.960 56.991 -0.031 RESID 122 (F): CB 41.970 41.970 43.089 -1.119 RESID 122 (F): H 9.140 9.140 8.361 0.779 RESID 123 (V): N 119.520 119.520 120.677 -1.157 RESID 123 (V): HA 3.707 3.707 3.942 -0.235 RESID 123 (V): C 176.096 176.096 175.658 0.438 RESID 123 (V): CA 65.913 65.913 64.421 1.492 RESID 123 (V): CB 33.312 33.312 31.621 1.691 RESID 123 (V): H 8.460 8.460 7.123 1.337 RESID 124 (E): N 117.650 117.650 118.520 -0.870 RESID 124 (E): HA 4.547 4.547 4.372 0.175 RESID 124 (E): C 177.173 177.173 178.126 -0.953 RESID 124 (E): CA 55.740 55.740 57.335 -1.595 RESID 124 (E): CB 30.290 30.290 30.554 -0.264 RESID 124 (E): H 8.820 8.820 8.114 0.706 RESID 125 (I): N 122.410 122.410 126.489 -4.079 RESID 125 (I): HA 3.887 3.887 3.892 -0.005 RESID 125 (I): C 178.479 178.479 177.693 0.786 RESID 125 (I): CA 64.710 64.710 65.096 -0.386 RESID 125 (I): CB 38.530 38.530 38.271 0.259 RESID 125 (I): H 8.640 8.640 8.587 0.053 RESID 126 (D): N 119.400 119.400 121.373 -1.973 RESID 126 (D): HA 4.313 4.313 4.413 -0.100 RESID 126 (D): C 176.586 176.586 178.154 -1.568 RESID 126 (D): CA 56.070 56.070 57.930 -1.860 RESID 126 (D): CB 40.120 40.120 40.769 -0.649 RESID 126 (D): H 8.490 8.490 8.568 -0.078 RESID 127 (A): N 119.890 119.890 122.565 -2.675 RESID 127 (A): HA 3.807 3.807 4.047 -0.240 RESID 127 (A): C 179.181 179.181 179.940 -0.759 RESID 127 (A): CA 54.610 54.610 55.036 -0.426 RESID 127 (A): CB 20.110 20.110 18.397 1.713 RESID 127 (A): H 7.240 7.240 8.089 -0.849 RESID 128 (V): N 116.730 116.730 118.937 -2.207 RESID 128 (V): HA 3.142 3.142 3.695 -0.553 RESID 128 (V): C 176.945 176.945 177.288 -0.343 RESID 128 (V): CA 66.930 66.930 65.180 1.750 RESID 128 (V): CB 31.670 31.670 31.755 -0.085 RESID 128 (V): H 7.340 7.340 7.546 -0.206 RESID 129 (Q): N 115.050 115.050 119.838 -4.788 RESID 129 (Q): HA 3.941 3.941 3.958 -0.017 RESID 129 (Q): C 178.764 178.764 178.505 0.259 RESID 129 (Q): CA 58.560 58.560 59.645 -1.085 RESID 129 (Q): CB 27.920 27.920 28.408 -0.488 RESID 129 (Q): H 7.280 7.280 8.532 -1.252 RESID 130 (N): N 116.050 116.050 117.667 -1.617 RESID 130 (N): HA 4.450 4.450 4.505 -0.055 RESID 130 (N): C 177.652 177.652 177.321 0.331 RESID 130 (N): CA 55.400 55.400 56.030 -0.630 RESID 130 (N): CB 37.370 37.370 38.595 -1.225 RESID 130 (N): H 7.000 7.000 7.989 -0.989 RESID 131 (A): N 124.180 124.180 123.326 0.854 RESID 131 (A): HA 4.288 4.288 4.129 0.159 RESID 131 (A): C 180.149 180.149 179.378 0.771 RESID 131 (A): CA 55.300 55.300 54.656 0.644 RESID 131 (A): CB 19.400 19.400 18.835 0.565 RESID 131 (A): H 8.340 8.340 7.484 0.856 RESID 132 (L): N 117.570 117.570 115.991 1.579 RESID 132 (L): HA 3.929 3.929 4.085 -0.156 RESID 132 (L): C 180.273 180.273 178.168 2.105 RESID 132 (L): CA 57.940 57.940 57.083 0.857 RESID 132 (L): CB 40.600 40.600 41.570 -0.970 RESID 132 (L): H 8.080 8.080 8.116 -0.036 RESID 133 (L): N 117.250 117.250 119.498 -2.248 RESID 133 (L): HA 4.347 4.347 4.189 0.158 RESID 133 (L): C 177.652 177.652 177.191 0.461 RESID 133 (L): CA 56.130 56.130 57.230 -1.100 RESID 133 (L): CB 40.630 40.630 43.074 -2.444 RESID 133 (L): H 7.250 7.250 7.250 0.000 RESID 134 (L): N 117.420 117.420 118.382 -0.962 RESID 134 (L): HA 4.509 4.509 4.524 -0.015 RESID 134 (L): C 177.787 177.787 175.234 2.553 RESID 134 (L): CA 54.430 54.430 54.441 -0.011 RESID 134 (L): CB 44.540 44.540 41.664 2.876 RESID 134 (L): H 8.000 8.000 8.059 -0.059 RESID 135 (N): N 120.280 120.280 121.765 -1.485 RESID 135 (N): HA 4.344 4.344 4.767 -0.423 RESID 135 (N): C 174.454 174.454 174.249 0.205 RESID 135 (N): CA 56.680 56.680 53.337 3.343 RESID 135 (N): CB 39.440 39.440 41.082 -1.642 RESID 135 (N): H 7.520 7.520 8.646 -1.126 RESID 136 (E): N 118.740 118.740 121.593 -2.853 RESID 136 (E): HA 4.015 4.015 4.322 -0.307 RESID 136 (E): C 175.964 175.964 175.975 -0.011 RESID 136 (E): CA 59.150 59.150 57.255 1.895 RESID 136 (E): CB 29.163 29.163 28.789 0.374 RESID 136 (E): H 8.660 8.660 8.456 0.204 RESID 137 (T): N 108.510 108.510 119.407 -10.897 RESID 137 (T): HA 4.508 4.508 4.486 0.022 RESID 137 (T): C 173.064 173.064 173.796 -0.732 RESID 137 (T): CA 61.590 61.590 62.844 -1.254 RESID 137 (T): CB 71.590 71.590 70.986 0.604 RESID 137 (T): H 7.530 7.530 8.370 -0.840 RESID 138 (E): N 119.500 119.500 122.460 -2.960 RESID 138 (E): HA 4.876 4.876 4.825 0.051 RESID 138 (E): C 175.568 175.568 174.325 1.243 RESID 138 (E): CA 55.800 55.800 56.318 -0.518 RESID 138 (E): CB 31.960 31.960 32.226 -0.266 RESID 138 (E): H 8.400 8.400 8.427 -0.027 RESID 139 (L): N 124.350 124.350 126.004 -1.654 RESID 139 (L): HA 4.475 4.475 4.649 -0.174 RESID 139 (L): C 176.818 176.818 176.042 0.776 RESID 139 (L): CA 54.020 54.020 54.017 0.003 RESID 139 (L): CB 44.650 44.650 44.899 -0.249 RESID 139 (L): H 8.640 8.640 9.052 -0.411 RESID 140 (H): N 131.790 131.790 123.037 8.753 RESID 140 (H): HA 4.569 4.569 4.036 0.533 RESID 140 (H): C 176.532 176.532 174.878 1.654 RESID 140 (H): CA 56.379 56.379 57.381 -1.002 RESID 140 (H): CB 28.840 28.840 29.312 -0.472 RESID 140 (H): H 9.990 9.990 9.105 0.885 RESID 141 (G): N 102.360 102.360 102.114 0.246 RESID 141 (G): C 173.520 173.520 174.494 -0.974 RESID 141 (G): CA 45.460 45.460 45.092 0.368 RESID 141 (G): H 8.810 8.810 8.488 0.322 RESID 142 (R): N 118.870 118.870 119.872 -1.002 RESID 142 (R): HA 4.592 4.592 4.662 -0.070 RESID 142 (R): C 174.454 174.454 174.738 -0.284 RESID 142 (R): CA 54.160 54.160 54.186 -0.026 RESID 142 (R): CB 33.620 33.620 32.729 0.891 RESID 142 (R): H 7.450 7.450 8.445 -0.995 RESID 143 (Q): N 119.460 119.460 121.056 -1.596 RESID 143 (Q): HA 4.341 4.341 4.608 -0.267 RESID 143 (Q): C 175.864 175.864 174.546 1.318 RESID 143 (Q): CA 55.288 55.288 54.657 0.631 RESID 143 (Q): CB 29.500 29.500 29.262 0.239 RESID 143 (Q): H 8.480 8.480 8.553 -0.073 RESID 144 (L): N 126.570 126.570 122.278 4.292 RESID 144 (L): HA 4.499 4.499 5.146 -0.647 RESID 144 (L): C 177.321 177.321 176.428 0.893 RESID 144 (L): CA 54.785 54.785 52.625 2.160 RESID 144 (L): CB 44.220 44.220 43.873 0.347 RESID 144 (L): H 9.120 9.120 8.419 0.701 RESID 145 (K): N 121.040 121.040 120.934 0.106 RESID 145 (K): HA 5.189 5.189 4.822 0.367 RESID 145 (K): C 177.374 177.374 174.961 2.413 RESID 145 (K): CA 53.810 53.810 55.168 -1.358 RESID 145 (K): CB 33.710 33.710 35.129 -1.419 RESID 145 (K): H 7.770 7.770 8.959 -1.189 RESID 146 (V): N 125.710 125.710 129.116 -3.406 RESID 146 (V): HA 4.966 4.966 5.203 -0.237 RESID 146 (V): C 174.315 174.315 175.410 -1.095 RESID 146 (V): CA 61.830 61.830 61.214 0.616 RESID 146 (V): CB 34.760 34.760 33.177 1.583 RESID 146 (V): H 9.150 9.150 9.049 0.101 RESID 147 (S): N 120.350 120.350 122.954 -2.604 RESID 147 (S): HA 4.785 4.785 4.804 -0.019 RESID 147 (S): C 172.875 172.875 173.746 -0.871 RESID 147 (S): CA 56.820 56.820 56.180 0.640 RESID 147 (S): CB 66.290 66.290 66.557 -0.267 RESID 147 (S): H 9.010 9.010 9.073 -0.063 RESID 148 (A): N 124.950 124.950 127.671 -2.721 RESID 148 (A): HA 4.380 4.380 4.186 0.194 RESID 148 (A): C 177.449 177.449 177.840 -0.391 RESID 148 (A): CA 53.030 53.030 52.680 0.350 RESID 148 (A): CB 18.838 18.838 19.278 -0.440 RESID 148 (A): H 9.000 9.000 8.772 0.228 RESID 149 (K): N 123.420 123.420 126.637 -3.217 RESID 149 (K): HA 4.066 4.066 4.285 -0.219 RESID 149 (K): C 175.910 175.910 175.346 0.564 RESID 149 (K): CA 58.420 58.420 55.116 3.304 RESID 149 (K): CB 33.723 33.723 32.359 1.364 RESID 149 (K): H 8.200 8.200 8.535 -0.335 RESID 150 (R): N 120.500 120.500 125.105 -4.605 RESID 150 (R): HA 4.313 4.313 4.559 -0.246 RESID 150 (R): C 175.579 175.579 175.953 -0.374 RESID 150 (R): CA 55.640 55.640 54.864 0.776 RESID 150 (R): CB 30.980 30.980 29.015 1.965 RESID 150 (R): H 8.360 8.360 7.699 0.661 RESID 151 (T): N 116.330 116.330 120.337 -4.007 RESID 151 (T): HA 4.239 4.239 4.226 0.013 RESID 151 (T): C 173.848 173.848 173.927 -0.079 RESID 151 (T): CA 61.780 61.780 62.348 -0.568 RESID 151 (T): CB 69.350 69.350 69.322 0.028 RESID 151 (T): H 8.100 8.100 8.091 0.009 RESID 152 (N): N 121.180 121.180 124.507 -3.327 RESID 152 (N): HA 4.640 4.640 4.795 -0.155 RESID 152 (N): C 174.129 174.129 174.457 -0.328 RESID 152 (N): CA 53.150 53.150 52.325 0.826 RESID 152 (N): CB 38.890 38.890 41.013 -2.123 RESID 152 (N): H 8.360 8.360 8.250 0.110 RESID 153 (I): N 122.730 122.730 119.074 3.656 RESID 153 (I): HA 4.390 4.390 4.581 -0.191 RESID 153 (I): C 174.354 174.354 175.088 -0.734 RESID 153 (I): CA 58.720 58.720 59.247 -0.527 RESID 153 (I): CB 38.890 38.890 37.904 0.986 RESID 153 (I): H 8.030 8.030 8.360 -0.330 N HA C CA CB H RESID 42 (L): -1.159 -0.106 1.397 0.446 1.103 -0.003 RESID 43 (R): -4.312 -0.101 1.683 4.118 -0.259 -0.192 RESID 45 (M): 3.041 -0.408 ----- 0.117 -3.816 0.464 RESID 46 (Q): 1.323 0.202 ----- -2.592 0.742 -0.154 RESID 47 (A): 1.696 -0.043 -0.533 -0.126 0.984 0.164 RESID 48 (K): 0.863 -0.245 ----- 0.431 -0.369 0.438 RESID 49 (V): -0.321 0.375 ----- -2.709 0.618 0.534 RESID 50 (E): 2.389 0.214 -0.284 -2.175 1.597 0.462 RESID 51 (K): 3.607 -0.187 -1.413 -0.870 -4.131 0.024 RESID 52 (E): 1.097 0.238 -2.672 -1.917 0.782 0.170 RESID 53 (M): 5.061 -0.128 -0.804 -2.936 0.555 0.172 RESID 54 (G): 4.460 ----- 0.074 0.290 ----- 0.142 RESID 55 (A): -0.498 -0.647 0.125 1.471 0.069 0.205 RESID 56 (V): 5.154 0.319 1.516 -2.585 1.528 0.462 RESID 57 (Q): 6.072 0.031 -1.112 -1.803 1.355 0.338 RESID 58 (D): 2.382 -0.890 -0.448 -0.630 -1.608 0.149 RESID 59 (S): 0.668 -0.112 -1.164 -3.670 0.071 -0.146 RESID 60 (S): 1.122 -0.264 0.256 0.870 1.417 0.347 RESID 61 (S): 0.499 -0.072 -0.997 -1.136 0.425 0.640 RESID 62 (T): -0.431 0.208 -1.263 -3.236 1.050 0.208 RESID 63 (S): 0.050 0.254 -1.034 -2.841 0.860 0.502 RESID 64 (A): 2.121 0.251 -0.402 -1.518 0.698 0.601 RESID 65 (T): 1.175 0.090 0.268 -1.848 1.282 0.683 RESID 66 (Q): 1.516 -0.370 0.455 0.289 -1.447 0.873 RESID 67 (A): 0.792 -0.346 0.335 0.195 -0.830 -0.079 RESID 68 (E): -0.005 0.058 ----- -1.240 0.714 -0.208 RESID 69 (K): 0.825 -0.002 -0.649 -0.415 0.603 0.092 RESID 70 (E): 2.791 -0.128 0.981 -0.168 -0.192 0.524 RESID 71 (E): 4.004 -0.211 0.153 1.235 -0.485 0.212 RESID 72 (V): 0.057 -0.388 1.907 -1.240 0.582 -0.287 RESID 73 (D): 6.110 -0.390 0.925 1.184 -0.594 0.003 RESID 74 (S): 1.447 -0.255 -1.552 2.195 0.130 0.699 RESID 75 (R): -2.684 0.196 -0.306 1.073 1.103 -0.052 RESID 76 (S): -1.472 0.595 -0.305 0.929 -0.177 -0.045 RESID 77 (I): -1.332 0.125 0.228 -0.772 -0.240 0.292 RESID 78 (Y): -3.670 0.455 -0.302 -1.196 0.976 -0.063 RESID 79 (V): -1.847 0.334 -1.094 -1.505 2.099 0.249 RESID 80 (G): -0.854 ----- -0.004 0.677 ----- 0.479 RESID 81 (N): 1.549 -0.054 -0.981 -0.834 0.615 -0.971 RESID 82 (V): 0.294 -0.482 1.598 -0.383 -1.191 -0.173 RESID 83 (D): 8.779 1.146 ----- 1.445 3.317 0.312 RESID 84 (Y): 6.514 0.012 1.598 -0.287 -0.796 0.124 RESID 85 (A): 0.395 -0.088 1.789 1.232 0.958 1.510 RESID 86 (C): -1.816 0.196 0.338 1.394 -1.874 0.209 RESID 87 (T): -3.707 0.136 0.295 -0.037 -0.229 -1.025 RESID 88 (P): ----- -0.116 ----- 0.201 -0.430 ----- RESID 89 (E): -0.575 -0.032 -0.160 0.340 -0.011 -0.311 RESID 90 (E): 3.161 -0.104 1.642 0.705 1.612 0.062 RESID 91 (V): -0.008 0.126 0.024 1.809 -0.545 0.585 RESID 92 (Q): 1.140 -0.292 -0.447 1.816 -0.455 0.502 RESID 93 (Q): -1.268 -0.043 0.086 0.519 -0.141 0.603 RESID 94 (H): -0.340 -0.308 -0.759 0.464 2.062 0.383 RESID 95 (F): ----- -0.262 ----- 2.389 3.030 ----- RESID 96 (Q): 0.025 -0.164 -0.996 0.161 -0.357 0.166 RESID 97 (S): -1.371 0.086 0.894 -1.025 -0.503 0.056 RESID 98 (C): 1.083 -0.274 -0.866 0.615 -0.199 0.546 RESID 99 (G): -2.102 ----- -2.326 0.061 ----- -0.906 RESID 100 (T): -0.600 0.364 0.834 1.496 -0.950 1.922 RESID 101 (V): 3.202 -0.520 0.332 2.645 -0.886 0.751 RESID 102 (N): -1.064 -0.124 -0.253 -0.368 0.114 0.048 RESID 103 (R): -3.606 -0.278 -0.257 0.952 -0.825 -0.500 RESID 104 (V): 3.071 -0.465 0.224 0.207 -1.643 0.240 RESID 105 (T): -0.842 -0.097 0.926 0.171 0.171 1.381 RESID 106 (I): 1.983 -0.914 1.354 2.125 -3.359 0.676 RESID 107 (L): 1.032 -0.571 1.583 0.530 -5.330 -1.095 RESID 108 (T): 0.060 0.511 1.536 -2.290 3.198 0.322 RESID 109 (D): -5.299 0.000 2.865 -2.439 -0.332 0.118 RESID 110 (K): ----- -0.489 ----- 2.031 -1.188 ----- RESID 111 (F): -0.681 -0.062 -0.035 -0.910 -1.518 -1.014 RESID 112 (G): 0.945 ----- 0.091 0.497 ----- 0.267 RESID 113 (Q): 1.043 -0.067 0.134 0.034 -1.043 -0.142 RESID 114 (P): ----- 0.047 ----- -0.077 0.793 ----- RESID 115 (K): -5.073 0.437 -0.878 -0.661 1.399 0.123 RESID 116 (G): 1.988 ----- -1.296 0.878 ----- 0.874 RESID 117 (F): -6.485 1.232 -1.442 -3.309 6.396 0.067 RESID 118 (A): -5.623 -0.390 0.095 -0.329 0.038 0.991 RESID 119 (Y): 2.029 0.408 2.539 -1.596 -0.325 0.898 RESID 120 (V): 3.254 -1.001 -2.592 1.907 -1.377 0.087 RESID 121 (E): 5.387 -0.491 0.791 0.283 -0.912 -0.431 RESID 122 (F): 8.308 0.340 1.569 -0.031 -1.119 0.779 RESID 123 (V): -1.157 -0.235 0.438 1.492 1.691 1.337 RESID 124 (E): -0.870 0.175 -0.953 -1.595 -0.264 0.706 RESID 125 (I): -4.079 -0.005 0.786 -0.386 0.259 0.053 RESID 126 (D): -1.973 -0.100 -1.568 -1.860 -0.649 -0.078 RESID 127 (A): -2.675 -0.240 -0.759 -0.426 1.713 -0.849 RESID 128 (V): -2.207 -0.553 -0.343 1.750 -0.085 -0.206 RESID 129 (Q): -4.788 -0.017 0.259 -1.085 -0.488 -1.252 RESID 130 (N): -1.617 -0.055 0.331 -0.630 -1.225 -0.989 RESID 131 (A): 0.854 0.159 0.771 0.644 0.565 0.856 RESID 132 (L): 1.579 -0.156 2.105 0.857 -0.970 -0.036 RESID 133 (L): -2.248 0.158 0.461 -1.100 -2.444 0.000 RESID 134 (L): -0.962 -0.015 2.553 -0.011 2.876 -0.059 RESID 135 (N): -1.485 -0.423 0.205 3.343 -1.642 -1.126 RESID 136 (E): -2.853 -0.307 -0.011 1.895 0.374 0.204 RESID 137 (T): -10.897 0.022 -0.732 -1.254 0.604 -0.840 RESID 138 (E): -2.960 0.051 1.243 -0.518 -0.266 -0.027 RESID 139 (L): -1.654 -0.174 0.776 0.003 -0.249 -0.411 RESID 140 (H): 8.753 0.533 1.654 -1.002 -0.472 0.885 RESID 141 (G): 0.246 ----- -0.974 0.368 ----- 0.322 RESID 142 (R): -1.002 -0.070 -0.284 -0.026 0.891 -0.995 RESID 143 (Q): -1.596 -0.267 1.318 0.631 0.239 -0.073 RESID 144 (L): 4.292 -0.647 0.893 2.160 0.347 0.701 RESID 145 (K): 0.106 0.367 2.413 -1.358 -1.419 -1.189 RESID 146 (V): -3.406 -0.237 -1.095 0.616 1.583 0.101 RESID 147 (S): -2.604 -0.019 -0.871 0.640 -0.267 -0.063 RESID 148 (A): -2.721 0.194 -0.391 0.350 -0.440 0.228 RESID 149 (K): -3.217 -0.219 0.564 3.304 1.364 -0.335 RESID 150 (R): -4.605 -0.246 -0.374 0.776 1.965 0.661 RESID 151 (T): -4.007 0.013 -0.079 -0.568 0.028 0.009 RESID 152 (N): -3.327 -0.155 -0.328 0.826 -2.123 0.110 RESID 153 (I): 3.656 -0.191 -0.734 -0.527 0.986 -0.330 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 108 Average Difference: -0.056 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 117 Average Difference: 0.059 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 102 Average Difference: -0.127 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 112 Average Difference: 0.025 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 106 Average Difference: -0.041 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 108 Average Difference: -0.134 +/- 0.580 ppm