REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1e3y_1_A DATA FIRST_RESID 89 DATA SEQUENCE GSHMGEEDLC AAFNVICDNV GKDWRRLARQ LKVSDTKIDS IEDRYPRNLT DATA SEQUENCE ERVRESLRIW KNTEKENATV AHLVGALRSC QMNLVADLVQ EVQQARDLQN DATA SEQUENCE RSGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.898 3.960 -0.104 0.000 0.244 89 G C 0.000 174.811 174.900 -0.149 0.000 0.946 89 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 90 S N -0.972 114.581 115.700 -0.246 0.000 2.481 90 S HA -0.025 4.386 4.470 -0.097 0.000 0.262 90 S C -1.489 173.029 174.600 -0.137 0.000 1.061 90 S CA 0.238 58.358 58.200 -0.134 0.000 1.039 90 S CB 1.431 64.624 63.200 -0.011 0.000 1.170 90 S HN -0.090 7.994 8.310 -0.377 0.000 0.437 91 H N 2.457 121.555 119.070 0.046 0.000 2.505 91 H HA 0.176 4.764 4.556 0.052 0.000 0.289 91 H C -0.380 174.971 175.328 0.037 0.000 1.052 91 H CA -0.380 55.693 56.048 0.042 0.000 1.156 91 H CB 0.255 30.034 29.762 0.029 0.000 1.507 91 H HN 0.251 8.522 8.280 -0.015 0.000 0.548 92 M N -0.609 119.070 119.600 0.131 0.000 2.323 92 M HA 0.103 4.637 4.480 0.082 -0.005 0.278 92 M C -1.790 174.546 176.300 0.060 0.000 1.069 92 M CA 0.325 55.676 55.300 0.086 0.000 0.950 92 M CB 1.884 34.529 32.600 0.076 0.000 1.879 92 M HN -0.563 7.637 8.290 0.097 0.149 0.491 93 G N 1.978 110.808 108.800 0.049 0.000 2.192 93 G HA2 -0.070 3.913 3.960 0.038 0.000 0.193 93 G HA3 -0.070 3.907 3.960 0.027 0.000 0.193 93 G C -0.783 174.139 174.900 0.036 0.000 0.999 93 G CA -0.108 45.014 45.100 0.037 0.000 0.659 93 G HN 0.211 8.529 8.290 0.047 0.000 0.503 94 E N -1.031 119.196 120.200 0.045 0.000 2.311 94 E HA 0.013 4.382 4.350 0.032 0.000 0.198 94 E C -0.609 175.971 176.600 -0.035 0.000 1.115 94 E CA -0.560 55.856 56.400 0.026 0.000 1.140 94 E CB -0.458 29.294 29.700 0.088 0.000 1.204 94 E HN 0.201 8.541 8.360 0.057 0.054 0.446 95 E N -0.171 120.017 120.200 -0.020 0.000 2.537 95 E HA -0.353 3.979 4.350 -0.030 0.000 0.269 95 E C 0.347 176.905 176.600 -0.071 0.000 1.038 95 E CA 1.370 57.749 56.400 -0.035 0.000 0.977 95 E CB 0.232 29.922 29.700 -0.018 0.000 0.973 95 E HN -0.187 8.055 8.360 -0.001 0.117 0.456 96 D N 1.668 122.025 120.400 -0.073 0.000 4.082 96 D HA -0.471 4.124 4.640 -0.074 0.000 0.219 96 D C 1.037 177.232 176.300 -0.174 0.000 1.343 96 D CA 2.642 56.587 54.000 -0.093 0.000 2.348 96 D CB -1.541 39.218 40.800 -0.068 0.000 1.236 96 D HN 0.353 8.690 8.370 -0.054 0.000 0.406 97 L N 0.470 121.542 121.223 -0.251 0.000 2.189 97 L HA -0.371 3.612 4.340 -0.595 0.000 0.214 97 L C 1.505 178.018 176.870 -0.595 0.000 1.097 97 L CA 2.595 57.089 54.840 -0.577 0.000 0.764 97 L CB -0.214 41.471 42.059 -0.624 0.000 0.900 97 L HN 0.505 8.543 8.230 -0.183 0.082 0.436 98 C N -0.719 118.418 119.300 -0.272 0.000 2.401 98 C HA -0.554 3.870 4.460 -0.059 0.000 0.276 98 C C 1.106 176.033 174.990 -0.106 0.000 1.233 98 C CA 4.995 63.940 59.018 -0.122 0.000 1.753 98 C CB -0.827 26.883 27.740 -0.051 0.000 2.029 98 C HN 0.169 8.249 8.230 -0.196 0.032 0.478 99 A N -1.715 121.033 122.820 -0.120 0.000 1.969 99 A HA -0.249 4.043 4.320 -0.047 0.000 0.218 99 A C 1.557 179.090 177.584 -0.085 0.000 1.169 99 A CA 2.948 54.938 52.037 -0.078 0.000 0.635 99 A CB -0.926 18.033 19.000 -0.069 0.000 0.810 99 A HN -0.005 7.962 8.150 -0.134 0.102 0.445 100 A N -1.074 121.642 122.820 -0.173 0.000 1.897 100 A HA -0.282 4.010 4.320 -0.046 0.000 0.215 100 A C 1.718 179.351 177.584 0.083 0.000 1.181 100 A CA 2.954 54.925 52.037 -0.110 0.000 0.620 100 A CB -0.169 18.686 19.000 -0.242 0.000 0.821 100 A HN -0.653 7.213 8.150 -0.269 0.124 0.443 101 F N -3.804 116.085 119.950 -0.102 0.000 2.335 101 F HA -0.130 4.229 4.527 -0.279 0.000 0.296 101 F C 1.873 177.606 175.800 -0.111 0.000 1.091 101 F CA 0.074 57.979 58.000 -0.159 0.000 1.399 101 F CB -0.907 38.035 39.000 -0.096 0.000 1.067 101 F HN 0.490 8.494 8.300 -0.317 0.106 0.520 102 N N -0.191 118.575 118.700 0.111 0.000 2.309 102 N HA -0.240 4.525 4.740 0.043 0.000 0.182 102 N C 2.147 177.665 175.510 0.014 0.000 1.018 102 N CA 2.672 55.747 53.050 0.042 0.000 0.876 102 N CB -0.297 38.201 38.487 0.018 0.000 0.972 102 N HN 0.327 8.635 8.380 0.077 0.119 0.434 103 V N 0.840 120.759 119.914 0.008 0.000 2.244 103 V HA -0.459 3.656 4.120 -0.008 0.000 0.244 103 V C 1.621 177.709 176.094 -0.009 0.000 1.042 103 V CA 4.401 66.697 62.300 -0.007 0.000 1.006 103 V CB 0.063 31.877 31.823 -0.015 0.000 0.641 103 V HN -0.318 7.664 8.190 0.014 0.216 0.446 104 I N -2.237 118.319 120.570 -0.024 0.000 2.236 104 I HA -0.437 3.721 4.170 -0.019 0.000 0.249 104 I C 0.973 177.080 176.117 -0.016 0.000 1.102 104 I CA 3.775 65.052 61.300 -0.038 0.000 1.365 104 I CB -0.066 37.858 38.000 -0.127 0.000 1.051 104 I HN -0.777 7.420 8.210 -0.021 0.000 0.420 105 C N -6.260 113.025 119.300 -0.026 0.000 2.634 105 C HA -0.187 4.244 4.460 -0.048 0.000 0.268 105 C C 0.541 175.520 174.990 -0.018 0.000 1.322 105 C CA 2.086 61.085 59.018 -0.033 0.000 1.737 105 C CB 0.505 28.222 27.740 -0.038 0.000 1.976 105 C HN -0.608 7.502 8.230 -0.020 0.108 0.547 106 D N 0.056 120.452 120.400 -0.007 0.000 2.144 106 D HA -0.098 4.537 4.640 -0.009 0.000 0.207 106 D C 0.560 176.861 176.300 0.002 0.000 0.970 106 D CA 2.346 56.343 54.000 -0.005 0.000 0.853 106 D CB 0.541 41.338 40.800 -0.005 0.000 1.007 106 D HN -0.024 8.113 8.370 -0.006 0.230 0.469 107 N N -0.033 118.673 118.700 0.009 0.000 2.362 107 N HA 0.035 4.783 4.740 0.012 0.000 0.204 107 N C -0.312 175.222 175.510 0.039 0.000 1.166 107 N CA 0.253 53.313 53.050 0.017 0.000 0.831 107 N CB 0.023 38.517 38.487 0.012 0.000 1.008 107 N HN -0.444 7.940 8.380 0.007 0.000 0.472 108 V N -0.697 119.243 119.914 0.044 0.000 3.840 108 V HA -0.453 3.756 4.120 0.147 0.000 0.300 108 V C 1.703 177.847 176.094 0.084 0.000 1.124 108 V CA 2.542 64.890 62.300 0.081 0.000 1.229 108 V CB 0.318 32.154 31.823 0.021 0.000 1.114 108 V HN -0.894 7.204 8.190 0.024 0.107 0.491 109 G N -0.812 108.062 108.800 0.123 0.000 2.376 109 G HA2 -0.213 3.789 3.960 0.069 0.000 0.208 109 G HA3 -0.213 3.797 3.960 0.083 0.000 0.208 109 G C -0.888 174.102 174.900 0.150 0.000 1.032 109 G CA 0.098 45.260 45.100 0.102 0.000 0.641 109 G HN 0.229 8.620 8.290 0.168 0.000 0.503 110 K N -0.951 119.544 120.400 0.158 0.000 2.798 110 K HA 0.129 4.532 4.320 0.138 0.000 0.145 110 K C -1.833 174.785 176.600 0.031 0.000 1.147 110 K CA 0.399 56.748 56.287 0.103 0.000 1.138 110 K CB 0.796 33.325 32.500 0.048 0.000 0.880 110 K HN -0.455 7.786 8.250 0.146 0.096 0.419 111 D N -0.106 120.349 120.400 0.091 0.000 2.379 111 D HA 0.013 4.642 4.640 -0.019 0.000 0.218 111 D C 1.044 177.358 176.300 0.023 0.000 1.006 111 D CA 0.679 54.698 54.000 0.031 0.000 0.893 111 D CB 0.532 41.364 40.800 0.054 0.000 1.019 111 D HN 0.160 8.638 8.370 0.180 0.000 0.503 112 W N -0.030 121.254 121.300 -0.028 0.000 2.381 112 W HA -0.213 4.422 4.660 -0.042 0.000 0.301 112 W C 0.645 177.159 176.519 -0.008 0.000 1.205 112 W CA 2.492 59.819 57.345 -0.029 0.000 1.285 112 W CB -0.971 28.468 29.460 -0.036 0.000 1.133 112 W HN -0.306 8.132 8.180 0.430 0.000 0.521 113 R N 0.790 120.299 120.500 -1.653 0.000 2.193 113 R HA -0.360 2.743 4.340 -2.062 0.000 0.229 113 R C 1.982 177.910 176.300 -0.620 0.000 1.110 113 R CA 3.142 58.328 56.100 -1.523 0.000 0.988 113 R CB -0.615 28.975 30.300 -1.184 0.000 0.871 113 R HN 0.369 7.599 8.270 -1.733 0.000 0.458 114 R N -1.462 118.810 120.500 -0.380 0.000 2.090 114 R HA -0.099 4.128 4.340 -0.189 0.000 0.219 114 R C 2.145 178.371 176.300 -0.123 0.000 1.100 114 R CA 2.530 58.512 56.100 -0.196 0.000 0.991 114 R CB -0.051 30.170 30.300 -0.132 0.000 0.893 114 R HN -0.655 7.236 8.270 -0.370 0.157 0.443 115 L N 0.692 121.860 121.223 -0.091 0.000 2.093 115 L HA -0.070 4.259 4.340 -0.019 0.000 0.208 115 L C 1.883 178.770 176.870 0.028 0.000 1.085 115 L CA 2.430 57.258 54.840 -0.019 0.000 0.755 115 L CB -0.360 41.699 42.059 -0.000 0.000 0.904 115 L HN 0.239 8.341 8.230 -0.105 0.065 0.435 116 A N -1.107 121.718 122.820 0.008 0.000 1.865 116 A HA -0.467 3.968 4.320 0.192 0.000 0.217 116 A C 1.746 179.352 177.584 0.037 0.000 1.191 116 A CA 3.572 55.660 52.037 0.084 0.000 0.623 116 A CB -0.688 18.340 19.000 0.048 0.000 0.826 116 A HN 1.186 9.153 8.150 -0.067 0.142 0.444 117 R N -2.278 118.180 120.500 -0.069 0.000 2.080 117 R HA -0.270 4.215 4.340 -0.022 -0.159 0.236 117 R C 3.372 179.682 176.300 0.016 0.000 1.137 117 R CA 2.542 58.618 56.100 -0.040 0.000 0.943 117 R CB -0.570 29.673 30.300 -0.095 0.000 0.846 117 R HN -0.519 7.646 8.270 -0.174 0.000 0.431 118 Q N -0.232 119.576 119.800 0.014 0.000 2.170 118 Q HA -0.188 4.174 4.340 0.037 0.000 0.203 118 Q C 1.768 177.843 176.000 0.125 0.000 0.976 118 Q CA 2.195 58.025 55.803 0.045 0.000 0.858 118 Q CB -0.533 28.212 28.738 0.012 0.000 0.907 118 Q HN -0.207 8.051 8.270 -0.020 0.000 0.433 119 L N -3.739 117.593 121.223 0.182 0.000 2.456 119 L HA -0.200 4.444 4.340 0.506 0.000 0.224 119 L C -0.858 176.170 176.870 0.264 0.000 1.148 119 L CA 0.965 56.026 54.840 0.368 0.000 0.825 119 L CB 0.204 42.552 42.059 0.482 0.000 0.937 119 L HN 0.086 8.181 8.230 0.136 0.216 0.450 120 K N -6.644 113.852 120.400 0.160 0.000 3.119 120 K HA -0.276 4.089 4.320 0.076 0.000 0.240 120 K C -1.587 175.070 176.600 0.094 0.000 1.263 120 K CA -0.075 56.273 56.287 0.101 0.000 0.730 120 K CB -2.282 30.267 32.500 0.081 0.000 1.820 120 K HN -0.334 7.790 8.250 0.134 0.207 0.550 121 V N 1.045 121.018 119.914 0.098 0.000 2.348 121 V HA 0.072 4.257 4.120 0.109 0.000 0.270 121 V C -0.441 175.691 176.094 0.063 0.000 1.037 121 V CA -1.298 61.061 62.300 0.100 0.000 0.872 121 V CB 0.988 32.890 31.823 0.132 0.000 1.002 121 V HN -0.075 8.065 8.190 0.091 0.105 0.464 122 S N 8.006 123.742 115.700 0.060 0.000 2.563 122 S HA -0.157 4.332 4.470 0.032 0.000 0.284 122 S C 0.874 175.499 174.600 0.042 0.000 1.331 122 S CA -0.088 58.137 58.200 0.042 0.000 1.047 122 S CB 1.119 64.344 63.200 0.041 0.000 0.859 122 S HN 0.312 8.661 8.310 0.066 0.000 0.514 123 D N 3.411 123.826 120.400 0.026 0.000 2.182 123 D HA -0.238 4.410 4.640 0.014 0.000 0.201 123 D C 1.459 177.785 176.300 0.043 0.000 0.986 123 D CA 3.566 57.580 54.000 0.023 0.000 0.847 123 D CB -0.686 40.121 40.800 0.012 0.000 0.942 123 D HN 0.686 9.068 8.370 0.020 0.000 0.467 124 T N -1.591 112.989 114.554 0.043 0.000 2.897 124 T HA -0.316 4.060 4.350 0.044 0.000 0.271 124 T C 1.234 175.976 174.700 0.070 0.000 1.084 124 T CA 3.200 65.329 62.100 0.048 0.000 1.123 124 T CB -0.635 68.257 68.868 0.039 0.000 0.865 124 T HN 0.093 8.328 8.240 0.036 0.027 0.496 125 K N 1.911 122.363 120.400 0.086 0.000 2.044 125 K HA -0.141 4.246 4.320 0.110 0.000 0.204 125 K C 1.698 178.410 176.600 0.188 0.000 1.045 125 K CA 2.931 59.293 56.287 0.125 0.000 0.951 125 K CB -0.143 32.435 32.500 0.130 0.000 0.738 125 K HN -0.103 8.001 8.250 0.075 0.191 0.443 126 I N 0.162 120.848 120.570 0.192 0.000 2.236 126 I HA -0.580 3.940 4.170 0.583 0.000 0.249 126 I C 1.526 177.806 176.117 0.271 0.000 1.102 126 I CA 4.840 66.317 61.300 0.296 0.000 1.365 126 I CB -0.053 37.993 38.000 0.077 0.000 1.051 126 I HN -0.461 7.826 8.210 0.127 0.000 0.420 127 D N -1.849 118.645 120.400 0.156 0.000 2.269 127 D HA -0.178 4.536 4.640 0.124 0.000 0.208 127 D C 2.217 178.580 176.300 0.105 0.000 0.963 127 D CA 3.294 57.364 54.000 0.117 0.000 0.864 127 D CB -0.114 40.731 40.800 0.075 0.000 0.936 127 D HN -0.387 8.043 8.370 0.123 0.014 0.505 128 S N 1.094 116.860 115.700 0.110 0.000 2.387 128 S HA -0.128 4.373 4.470 0.051 0.000 0.221 128 S C 1.814 176.464 174.600 0.084 0.000 1.041 128 S CA 2.661 60.907 58.200 0.077 0.000 0.959 128 S CB 0.668 63.911 63.200 0.072 0.000 0.843 128 S HN 0.035 8.232 8.310 0.129 0.190 0.488 129 I N 1.622 122.274 120.570 0.136 0.000 2.163 129 I HA -0.437 3.790 4.170 0.094 0.000 0.243 129 I C 1.642 177.793 176.117 0.056 0.000 1.085 129 I CA 2.239 63.600 61.300 0.103 0.000 1.347 129 I CB -1.336 36.763 38.000 0.165 0.000 1.044 129 I HN 0.716 8.907 8.210 0.179 0.127 0.408 130 E N -0.526 119.747 120.200 0.123 0.000 2.072 130 E HA -0.295 4.074 4.350 0.032 0.000 0.191 130 E C 1.490 178.122 176.600 0.054 0.000 0.985 130 E CA 2.477 58.937 56.400 0.101 0.000 0.801 130 E CB -0.761 29.069 29.700 0.218 0.000 0.750 130 E HN -0.322 8.178 8.360 0.235 0.000 0.452 131 D N -1.332 119.097 120.400 0.047 0.000 2.221 131 D HA -0.205 4.438 4.640 0.004 0.000 0.204 131 D C 1.888 178.146 176.300 -0.070 0.000 0.982 131 D CA 2.217 56.218 54.000 0.000 0.000 0.857 131 D CB -0.047 40.760 40.800 0.010 0.000 0.934 131 D HN -0.675 7.669 8.370 0.078 0.073 0.475 132 R N -3.090 117.350 120.500 -0.100 0.000 2.127 132 R HA -0.066 4.087 4.340 -0.311 0.000 0.217 132 R C 0.814 176.741 176.300 -0.623 0.000 1.074 132 R CA 1.588 57.491 56.100 -0.328 0.000 0.991 132 R CB 1.681 31.832 30.300 -0.250 0.000 0.895 132 R HN -0.493 7.604 8.270 -0.027 0.157 0.450 133 Y N -1.774 118.474 120.300 -0.086 0.000 2.705 133 Y HA 0.384 4.889 4.550 -0.076 0.000 0.355 133 Y C -2.810 173.041 175.900 -0.082 0.000 1.039 133 Y CA -2.540 55.500 58.100 -0.099 0.000 1.233 133 Y CB 0.684 39.047 38.460 -0.161 0.000 1.103 133 Y HN -0.603 7.592 8.280 0.019 0.097 0.624 134 P HA -0.001 4.443 4.420 0.040 0.000 0.233 134 P C -0.531 176.792 177.300 0.039 0.000 1.167 134 P CA 0.799 63.917 63.100 0.030 0.000 0.770 134 P CB 0.296 31.999 31.700 0.004 0.000 0.837 135 R N -4.236 116.295 120.500 0.052 0.000 2.590 135 R HA 0.209 4.567 4.340 0.030 0.000 0.410 135 R C -1.098 175.224 176.300 0.036 0.000 1.010 135 R CA -0.773 55.350 56.100 0.039 0.000 1.155 135 R CB -0.055 30.264 30.300 0.031 0.000 1.455 135 R HN -0.174 8.082 8.270 0.077 0.060 0.567 136 N N 0.362 119.085 118.700 0.039 0.000 2.747 136 N HA 0.185 4.898 4.740 -0.046 0.000 0.262 136 N C -1.123 174.286 175.510 -0.169 0.000 1.261 136 N CA -0.105 52.921 53.050 -0.039 0.000 0.809 136 N CB 1.420 39.909 38.487 0.003 0.000 1.450 136 N HN -0.668 7.753 8.380 0.068 0.000 0.560 137 L N 2.386 123.499 121.223 -0.184 0.000 2.072 137 L HA -0.127 3.901 4.340 -0.520 0.000 0.205 137 L C 1.642 178.283 176.870 -0.381 0.000 1.079 137 L CA 3.331 57.963 54.840 -0.347 0.000 0.752 137 L CB -0.001 41.950 42.059 -0.179 0.000 0.906 137 L HN 0.301 8.466 8.230 -0.108 0.000 0.436 138 T N -1.494 112.912 114.554 -0.247 0.000 2.778 138 T HA -0.382 3.860 4.350 -0.180 0.000 0.269 138 T C 1.829 176.332 174.700 -0.329 0.000 1.050 138 T CA 4.285 66.252 62.100 -0.222 0.000 1.137 138 T CB -1.143 67.637 68.868 -0.147 0.000 0.860 138 T HN 0.365 8.499 8.240 -0.178 0.000 0.468 139 E N 0.034 119.944 120.200 -0.485 0.000 2.060 139 E HA -0.167 3.870 4.350 -0.521 0.000 0.189 139 E C 1.780 177.798 176.600 -0.970 0.000 0.974 139 E CA 2.363 58.300 56.400 -0.770 0.000 0.808 139 E CB -0.107 28.932 29.700 -1.102 0.000 0.768 139 E HN -0.678 7.288 8.360 -0.443 0.128 0.453 140 R N -0.312 119.575 120.500 -1.023 0.000 2.091 140 R HA -0.329 3.747 4.340 -0.439 0.000 0.238 140 R C 2.264 178.261 176.300 -0.505 0.000 1.136 140 R CA 3.275 58.987 56.100 -0.647 0.000 0.959 140 R CB -0.550 29.384 30.300 -0.609 0.000 0.856 140 R HN -0.634 7.078 8.270 -0.929 0.000 0.437 141 V N -0.198 119.402 119.914 -0.523 0.000 2.231 141 V HA -0.410 3.638 4.120 -0.120 0.000 0.248 141 V C 2.009 178.000 176.094 -0.171 0.000 1.054 141 V CA 3.515 65.666 62.300 -0.248 0.000 1.015 141 V CB -0.837 30.879 31.823 -0.179 0.000 0.638 141 V HN 0.333 8.154 8.190 -0.604 0.006 0.444 142 R N -2.829 117.543 120.500 -0.212 0.000 2.139 142 R HA -0.411 3.827 4.340 -0.171 0.000 0.243 142 R C 2.412 178.647 176.300 -0.109 0.000 1.145 142 R CA 3.819 59.819 56.100 -0.166 0.000 0.976 142 R CB -0.276 29.923 30.300 -0.169 0.000 0.866 142 R HN -0.828 7.284 8.270 -0.263 0.000 0.449 143 E N -2.139 117.992 120.200 -0.114 0.000 2.051 143 E HA -0.275 4.078 4.350 0.006 0.000 0.192 143 E C 2.580 179.208 176.600 0.047 0.000 0.991 143 E CA 2.616 59.009 56.400 -0.013 0.000 0.799 143 E CB -0.709 29.003 29.700 0.021 0.000 0.748 143 E HN -0.771 7.334 8.360 -0.206 0.132 0.449 144 S N 1.281 117.020 115.700 0.066 0.000 2.368 144 S HA -0.389 4.192 4.470 0.185 0.000 0.226 144 S C 2.137 176.877 174.600 0.234 0.000 1.044 144 S CA 3.221 61.526 58.200 0.174 0.000 1.062 144 S CB -0.160 63.177 63.200 0.228 0.000 0.931 144 S HN -0.489 7.755 8.310 0.011 0.072 0.440 145 L N -0.455 120.864 121.223 0.161 0.000 2.077 145 L HA -0.516 4.200 4.340 0.627 0.000 0.231 145 L C 1.549 178.671 176.870 0.419 0.000 1.100 145 L CA 3.122 58.166 54.840 0.340 0.000 0.819 145 L CB -0.908 41.113 42.059 -0.064 0.000 0.913 145 L HN -0.505 7.739 8.230 0.023 0.000 0.446 146 R N -1.694 118.909 120.500 0.173 0.000 2.139 146 R HA -0.332 4.052 4.340 0.073 0.000 0.243 146 R C 1.846 178.194 176.300 0.079 0.000 1.145 146 R CA 2.819 58.977 56.100 0.096 0.000 0.976 146 R CB -0.445 29.888 30.300 0.056 0.000 0.866 146 R HN -0.461 7.881 8.270 0.108 -0.007 0.449 147 I N -2.716 117.930 120.570 0.125 0.000 2.685 147 I HA -0.060 4.126 4.170 0.028 0.000 0.251 147 I C 0.748 176.921 176.117 0.093 0.000 1.102 147 I CA 2.351 63.702 61.300 0.085 0.000 1.442 147 I CB 0.366 38.432 38.000 0.110 0.000 1.194 147 I HN 0.258 8.417 8.210 0.167 0.151 0.448 148 W N 0.267 121.579 121.300 0.020 0.000 2.256 148 W HA -0.628 4.072 4.660 0.066 0.000 0.341 148 W C 0.839 177.358 176.519 -0.000 0.000 1.372 148 W CA 3.872 61.241 57.345 0.040 0.000 1.342 148 W CB -0.617 28.874 29.460 0.051 0.000 1.107 148 W HN 0.304 8.564 8.180 0.379 0.148 0.474 149 K N -1.858 117.897 120.400 -1.074 0.000 2.243 149 K HA -0.373 2.987 4.320 -1.601 0.000 0.201 149 K C 1.692 177.937 176.600 -0.593 0.000 1.051 149 K CA 2.170 57.618 56.287 -1.397 0.000 0.970 149 K CB -0.213 31.209 32.500 -1.798 0.000 0.755 149 K HN -0.628 7.367 8.250 -0.434 -0.006 0.465 150 N N -2.523 115.976 118.700 -0.335 0.000 2.334 150 N HA -0.261 4.371 4.740 -0.180 0.000 0.187 150 N C 1.312 176.722 175.510 -0.167 0.000 1.016 150 N CA 2.448 55.386 53.050 -0.187 0.000 0.879 150 N CB -0.050 38.382 38.487 -0.091 0.000 0.965 150 N HN -0.556 7.565 8.380 -0.268 0.099 0.438 151 T N -0.259 114.183 114.554 -0.187 0.000 2.988 151 T HA 0.018 4.310 4.350 -0.098 0.000 0.240 151 T C 0.168 174.765 174.700 -0.173 0.000 1.014 151 T CA 3.265 65.285 62.100 -0.133 0.000 1.155 151 T CB 0.791 69.613 68.868 -0.077 0.000 0.872 151 T HN -0.568 7.486 8.240 -0.232 0.046 0.440 152 E N -0.031 120.011 120.200 -0.262 0.000 2.335 152 E HA -0.067 4.174 4.350 -0.181 0.000 0.191 152 E C -0.035 176.360 176.600 -0.342 0.000 1.077 152 E CA -0.402 55.829 56.400 -0.281 0.000 1.010 152 E CB -0.331 29.155 29.700 -0.357 0.000 1.141 152 E HN -0.565 7.603 8.360 -0.320 0.000 0.452 153 K N -1.994 118.219 120.400 -0.311 0.000 2.031 153 K HA -0.535 3.614 4.320 -0.358 -0.044 0.228 153 K C 2.441 178.915 176.600 -0.210 0.000 1.050 153 K CA 3.251 59.372 56.287 -0.277 0.000 0.980 153 K CB -1.328 31.061 32.500 -0.184 0.000 0.738 153 K HN -0.359 7.610 8.250 -0.277 0.115 0.451 154 E N -0.550 119.562 120.200 -0.146 0.000 2.072 154 E HA -0.290 4.013 4.350 -0.079 0.000 0.191 154 E C 0.295 176.836 176.600 -0.098 0.000 0.985 154 E CA 2.224 58.566 56.400 -0.096 0.000 0.801 154 E CB -0.550 29.110 29.700 -0.067 0.000 0.750 154 E HN 0.397 8.676 8.360 -0.135 0.000 0.452 155 N N -2.278 116.343 118.700 -0.131 0.000 2.362 155 N HA -0.103 4.617 4.740 -0.035 0.000 0.204 155 N C -0.786 174.552 175.510 -0.286 0.000 1.166 155 N CA -0.081 52.902 53.050 -0.112 0.000 0.831 155 N CB -0.647 37.795 38.487 -0.074 0.000 1.008 155 N HN -0.072 8.153 8.380 -0.148 0.066 0.472 156 A N -0.949 121.669 122.820 -0.337 0.000 3.012 156 A HA 0.299 3.987 4.320 -1.053 0.000 0.295 156 A C -1.063 176.519 177.584 -0.002 0.000 1.338 156 A CA -0.707 51.041 52.037 -0.483 0.000 0.981 156 A CB 0.511 19.129 19.000 -0.638 0.000 1.091 156 A HN -0.648 7.136 8.150 -0.244 0.220 0.602 157 T N -3.808 110.811 114.554 0.110 0.000 2.824 157 T HA 0.008 4.448 4.350 0.150 0.000 0.277 157 T C 1.072 175.932 174.700 0.267 0.000 0.975 157 T CA -1.862 60.341 62.100 0.173 0.000 0.966 157 T CB 1.585 70.517 68.868 0.107 0.000 1.054 157 T HN -0.727 7.472 8.240 0.077 0.087 0.533 158 V N 1.784 121.796 119.914 0.164 0.000 2.282 158 V HA -0.502 3.687 4.120 0.115 0.000 0.249 158 V C 1.810 177.977 176.094 0.122 0.000 1.057 158 V CA 4.062 66.429 62.300 0.113 0.000 1.032 158 V CB -0.852 30.988 31.823 0.028 0.000 0.645 158 V HN 0.603 8.861 8.190 0.114 0.000 0.447 159 A N -1.748 121.137 122.820 0.109 0.000 1.940 159 A HA -0.377 3.974 4.320 0.052 0.000 0.219 159 A C 1.812 179.467 177.584 0.118 0.000 1.176 159 A CA 3.145 55.235 52.037 0.087 0.000 0.631 159 A CB -0.999 18.046 19.000 0.076 0.000 0.814 159 A HN 0.208 8.417 8.150 0.099 0.000 0.446 160 H N -0.243 118.886 119.070 0.099 0.000 2.319 160 H HA -0.313 4.301 4.556 0.096 0.000 0.299 160 H C 2.068 177.489 175.328 0.154 0.000 1.092 160 H CA 3.388 59.513 56.048 0.128 0.000 1.302 160 H CB -0.114 29.744 29.762 0.160 0.000 1.373 160 H HN -0.799 7.548 8.280 0.304 0.116 0.497 161 L N -1.532 119.695 121.223 0.006 0.000 1.944 161 L HA -0.434 3.809 4.340 -0.162 0.000 0.218 161 L C 2.008 178.820 176.870 -0.097 0.000 1.075 161 L CA 3.532 58.337 54.840 -0.059 0.000 0.767 161 L CB -0.938 41.192 42.059 0.119 0.000 0.890 161 L HN -0.509 7.824 8.230 0.304 0.080 0.434 162 V N -2.012 117.881 119.914 -0.036 0.000 2.295 162 V HA -0.460 3.636 4.120 -0.040 0.000 0.246 162 V C 2.437 178.503 176.094 -0.047 0.000 1.049 162 V CA 3.118 65.396 62.300 -0.037 0.000 1.024 162 V CB -1.376 30.437 31.823 -0.016 0.000 0.648 162 V HN -0.437 7.753 8.190 -0.000 0.000 0.447 163 G N -1.599 107.178 108.800 -0.038 0.000 2.507 163 G HA2 -0.391 3.621 3.960 -0.009 0.000 0.221 163 G HA3 -0.391 3.560 3.960 -0.015 0.000 0.221 163 G C 0.591 175.454 174.900 -0.062 0.000 1.119 163 G CA 2.439 47.521 45.100 -0.030 0.000 0.751 163 G HN 0.438 8.613 8.290 -0.018 0.104 0.574 164 A N 1.190 123.927 122.820 -0.138 0.000 1.897 164 A HA -0.212 4.053 4.320 -0.092 0.000 0.215 164 A C 1.653 179.190 177.584 -0.078 0.000 1.181 164 A CA 2.640 54.594 52.037 -0.138 0.000 0.620 164 A CB -0.465 18.368 19.000 -0.279 0.000 0.821 164 A HN 0.276 8.081 8.150 -0.192 0.230 0.443 165 L N -1.915 119.264 121.223 -0.073 0.000 2.042 165 L HA -0.483 3.830 4.340 -0.046 0.000 0.210 165 L C 2.257 179.106 176.870 -0.035 0.000 1.076 165 L CA 3.353 58.165 54.840 -0.047 0.000 0.749 165 L CB -1.030 41.005 42.059 -0.040 0.000 0.893 165 L HN -0.676 7.404 8.230 -0.087 0.098 0.432 166 R N -1.938 118.544 120.500 -0.031 0.000 2.105 166 R HA -0.358 3.972 4.340 -0.018 0.000 0.239 166 R C 3.120 179.409 176.300 -0.019 0.000 1.135 166 R CA 3.475 59.563 56.100 -0.021 0.000 0.967 166 R CB -0.438 29.853 30.300 -0.016 0.000 0.861 166 R HN -0.163 8.078 8.270 -0.035 0.008 0.442 167 S N -0.797 114.891 115.700 -0.021 0.000 2.436 167 S HA -0.109 4.354 4.470 -0.012 0.000 0.228 167 S C 0.791 175.378 174.600 -0.022 0.000 1.014 167 S CA 2.115 60.305 58.200 -0.016 0.000 0.950 167 S CB 0.035 63.229 63.200 -0.011 0.000 0.784 167 S HN -0.530 7.661 8.310 -0.026 0.103 0.504 168 C N -1.387 117.895 119.300 -0.029 0.000 2.536 168 C HA -0.071 4.366 4.460 -0.039 0.000 0.285 168 C C -0.410 174.561 174.990 -0.032 0.000 1.371 168 C CA 0.803 59.799 59.018 -0.036 0.000 1.675 168 C CB -0.698 27.017 27.740 -0.042 0.000 1.689 168 C HN -0.429 7.649 8.230 -0.032 0.133 0.589 169 Q N -3.891 115.894 119.800 -0.025 0.000 2.461 169 Q HA -0.324 4.006 4.340 -0.018 0.000 0.264 169 Q C -1.051 174.936 176.000 -0.021 0.000 1.085 169 Q CA 1.619 57.409 55.803 -0.021 0.000 1.006 169 Q CB -2.515 26.210 28.738 -0.023 0.000 1.437 169 Q HN -0.430 7.717 8.270 -0.023 0.109 0.514 170 M N -2.507 117.079 119.600 -0.022 0.000 3.036 170 M HA 0.179 4.649 4.480 -0.018 0.000 0.323 170 M C -0.351 175.938 176.300 -0.018 0.000 1.248 170 M CA -0.692 54.596 55.300 -0.020 0.000 0.819 170 M CB 0.105 32.691 32.600 -0.023 0.000 1.361 170 M HN -0.753 7.489 8.290 -0.024 0.034 0.510 171 N N 1.471 120.161 118.700 -0.016 0.000 2.322 171 N HA -0.415 4.316 4.740 -0.015 0.000 0.189 171 N C 1.264 176.766 175.510 -0.013 0.000 1.012 171 N CA 3.258 56.299 53.050 -0.014 0.000 0.880 171 N CB -0.012 38.468 38.487 -0.011 0.000 0.967 171 N HN 0.454 8.769 8.380 -0.015 0.056 0.439 172 L N -0.457 120.759 121.223 -0.012 0.000 1.955 172 L HA -0.235 4.100 4.340 -0.009 0.000 0.213 172 L C 1.306 178.169 176.870 -0.011 0.000 1.072 172 L CA 3.390 58.224 54.840 -0.010 0.000 0.755 172 L CB -0.597 41.457 42.059 -0.009 0.000 0.888 172 L HN -0.276 7.896 8.230 -0.012 0.051 0.432 173 V N -0.921 118.985 119.914 -0.013 0.000 2.261 173 V HA -0.446 3.666 4.120 -0.013 0.000 0.246 173 V C 2.275 178.359 176.094 -0.017 0.000 1.047 173 V CA 2.759 65.050 62.300 -0.014 0.000 1.015 173 V CB -1.598 30.216 31.823 -0.015 0.000 0.642 173 V HN -0.590 7.592 8.190 -0.013 0.000 0.446 174 A N -0.849 121.960 122.820 -0.020 0.000 2.009 174 A HA -0.482 3.823 4.320 -0.025 0.000 0.222 174 A C 2.211 179.785 177.584 -0.017 0.000 1.175 174 A CA 3.395 55.419 52.037 -0.021 0.000 0.651 174 A CB -0.988 17.999 19.000 -0.021 0.000 0.815 174 A HN -0.131 8.008 8.150 -0.020 0.000 0.459 175 D N -1.540 118.852 120.400 -0.014 0.000 2.097 175 D HA -0.221 4.413 4.640 -0.011 0.000 0.195 175 D C 2.339 178.631 176.300 -0.013 0.000 0.989 175 D CA 3.437 57.429 54.000 -0.012 0.000 0.827 175 D CB -0.068 40.726 40.800 -0.010 0.000 0.966 175 D HN -0.127 8.005 8.370 -0.014 0.229 0.456 176 L N -3.529 117.686 121.223 -0.014 0.000 2.072 176 L HA 0.038 4.622 4.340 -0.014 -0.253 0.205 176 L C 1.955 178.813 176.870 -0.020 0.000 1.079 176 L CA 2.887 57.718 54.840 -0.016 0.000 0.752 176 L CB -0.370 41.681 42.059 -0.015 0.000 0.906 176 L HN -0.446 7.686 8.230 -0.014 0.089 0.436 177 V N -2.258 117.643 119.914 -0.022 0.000 2.626 177 V HA -0.465 3.635 4.120 -0.033 0.000 0.252 177 V C 2.281 178.362 176.094 -0.023 0.000 1.067 177 V CA 3.325 65.609 62.300 -0.027 0.000 1.081 177 V CB -1.067 30.739 31.823 -0.028 0.000 0.686 177 V HN 0.050 8.228 8.190 -0.020 0.000 0.468 178 Q N -0.676 119.113 119.800 -0.018 0.000 2.170 178 Q HA -0.377 3.957 4.340 -0.011 0.000 0.203 178 Q C 2.283 178.275 176.000 -0.014 0.000 0.976 178 Q CA 3.798 59.594 55.803 -0.013 0.000 0.858 178 Q CB -0.358 28.374 28.738 -0.011 0.000 0.907 178 Q HN 0.259 8.297 8.270 -0.017 0.222 0.433 179 E N -1.304 118.887 120.200 -0.015 0.000 2.130 179 E HA -0.350 3.992 4.350 -0.013 0.000 0.196 179 E C 2.238 178.826 176.600 -0.019 0.000 0.998 179 E CA 2.666 59.056 56.400 -0.015 0.000 0.806 179 E CB -0.758 28.933 29.700 -0.016 0.000 0.738 179 E HN -0.693 7.530 8.360 -0.016 0.128 0.459 180 V N 0.626 120.525 119.914 -0.025 0.000 2.252 180 V HA -0.465 3.632 4.120 -0.038 0.000 0.249 180 V C 1.607 177.686 176.094 -0.024 0.000 1.056 180 V CA 4.089 66.369 62.300 -0.034 0.000 1.022 180 V CB -0.093 31.702 31.823 -0.046 0.000 0.641 180 V HN -0.184 7.842 8.190 -0.026 0.149 0.445 181 Q N -3.199 116.592 119.800 -0.016 0.000 2.152 181 Q HA -0.418 3.919 4.340 -0.005 0.000 0.206 181 Q C 2.631 178.627 176.000 -0.007 0.000 0.985 181 Q CA 3.255 59.053 55.803 -0.007 0.000 0.863 181 Q CB -0.555 28.181 28.738 -0.003 0.000 0.904 181 Q HN -0.452 7.719 8.270 -0.016 0.090 0.422 182 Q N -2.384 117.411 119.800 -0.009 0.000 2.119 182 Q HA -0.240 4.097 4.340 -0.005 0.000 0.201 182 Q C 1.593 177.588 176.000 -0.009 0.000 0.972 182 Q CA 2.394 58.192 55.803 -0.008 0.000 0.847 182 Q CB -0.424 28.309 28.738 -0.008 0.000 0.903 182 Q HN -0.444 7.694 8.270 -0.011 0.126 0.433 183 A N -1.962 120.850 122.820 -0.013 0.000 2.015 183 A HA -0.178 4.135 4.320 -0.012 0.000 0.219 183 A C 2.311 179.888 177.584 -0.012 0.000 1.163 183 A CA 2.586 54.615 52.037 -0.014 0.000 0.646 183 A CB -0.536 18.452 19.000 -0.021 0.000 0.806 183 A HN -0.393 7.636 8.150 -0.016 0.112 0.448 184 R N -1.009 119.484 120.500 -0.011 0.000 2.092 184 R HA -0.258 4.077 4.340 -0.008 0.000 0.231 184 R C 1.934 178.232 176.300 -0.003 0.000 1.119 184 R CA 2.601 58.697 56.100 -0.007 0.000 0.970 184 R CB -0.736 29.561 30.300 -0.004 0.000 0.864 184 R HN -0.658 7.458 8.270 -0.012 0.147 0.440 185 D N -2.094 118.304 120.400 -0.003 0.000 2.315 185 D HA -0.183 4.458 4.640 0.000 0.000 0.211 185 D C 0.947 177.246 176.300 -0.001 0.000 0.977 185 D CA 2.697 56.697 54.000 -0.001 0.000 0.894 185 D CB -0.721 40.078 40.800 -0.001 0.000 0.910 185 D HN -0.555 7.813 8.370 -0.004 0.000 0.490 186 L N -4.117 117.104 121.223 -0.003 0.000 2.298 186 L HA -0.036 4.303 4.340 -0.002 0.000 0.209 186 L C 1.100 177.968 176.870 -0.002 0.000 1.084 186 L CA 1.026 55.864 54.840 -0.003 0.000 0.816 186 L CB 0.390 42.447 42.059 -0.004 0.000 0.967 186 L HN -0.764 7.279 8.230 -0.004 0.184 0.460 187 Q N -3.256 116.543 119.800 -0.002 0.000 2.378 187 Q HA 0.101 4.440 4.340 -0.000 0.000 0.229 187 Q C 1.211 177.212 176.000 0.001 0.000 0.882 187 Q CA 0.553 56.356 55.803 -0.001 0.000 0.936 187 Q CB 1.968 30.704 28.738 -0.003 0.000 1.092 187 Q HN -0.315 7.847 8.270 -0.003 0.106 0.535 188 N N -1.366 117.335 118.700 0.001 0.000 2.503 188 N HA -0.281 4.462 4.740 0.005 0.000 0.189 188 N C 0.311 175.823 175.510 0.004 0.000 1.048 188 N CA 1.610 54.662 53.050 0.003 0.000 0.905 188 N CB 0.324 38.813 38.487 0.004 0.000 0.951 188 N HN 0.231 8.488 8.380 -0.000 0.124 0.446 189 R N -1.906 118.596 120.500 0.003 0.000 3.502 189 R HA -0.329 4.012 4.340 0.002 0.000 0.593 189 R C -0.968 175.334 176.300 0.003 0.000 0.241 189 R CA 1.472 57.574 56.100 0.003 0.000 1.832 189 R CB -1.574 28.728 30.300 0.003 0.000 0.869 189 R HN -0.256 7.933 8.270 0.002 0.082 0.620 190 S N -1.290 114.412 115.700 0.003 0.000 3.681 190 S HA -0.148 4.323 4.470 0.003 0.000 0.473 190 S C 0.890 175.492 174.600 0.003 0.000 0.830 190 S CA 0.160 58.362 58.200 0.003 0.000 1.355 190 S CB 0.020 63.222 63.200 0.004 0.000 0.892 190 S HN 0.132 8.444 8.310 0.003 0.000 0.649 191 G N 1.286 110.088 108.800 0.002 0.000 2.939 191 G HA2 0.426 4.387 3.960 0.002 0.000 0.210 191 G HA3 0.426 4.387 3.960 0.002 0.000 0.210 191 G C -0.366 174.535 174.900 0.002 0.000 1.160 191 G CA 0.866 45.967 45.100 0.002 0.000 0.770 191 G HN 0.361 8.652 8.290 0.002 0.000 0.543 192 A N 0.000 122.821 122.820 0.002 0.000 2.254 192 A HA 0.000 4.321 4.320 0.002 0.000 0.244 192 A CA 0.000 52.038 52.037 0.002 0.000 0.836 192 A CB 0.000 19.001 19.000 0.002 0.000 0.831 192 A HN 0.000 8.095 8.150 0.002 0.057 0.486