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 2h3c_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 101 M HA 0.000 4.481 4.480 0.002 0.000 0.000 101 M C 0.000 176.299 176.300 -0.001 0.000 0.000 101 M CA 0.000 55.300 55.300 0.001 0.000 0.000 101 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 102 K N 0.958 121.357 120.400 -0.001 0.000 2.168 102 K HA 0.200 4.517 4.320 -0.004 0.000 0.258 102 K C -0.749 175.847 176.600 -0.007 0.000 1.010 102 K CA -0.381 55.903 56.287 -0.004 0.000 0.929 102 K CB 0.673 33.171 32.500 -0.004 0.000 0.998 102 K HN -0.039 8.211 8.250 -0.000 0.000 0.479 103 Q N 1.555 121.349 119.800 -0.010 0.000 2.348 103 Q HA 0.121 4.454 4.340 -0.012 0.000 0.265 103 Q C -0.957 175.032 176.000 -0.018 0.000 0.998 103 Q CA -0.502 55.293 55.803 -0.013 0.000 0.831 103 Q CB 1.166 29.896 28.738 -0.013 0.000 1.251 103 Q HN 0.228 8.491 8.270 -0.011 0.000 0.456 104 R N 6.829 127.317 120.500 -0.019 0.000 2.288 104 R HA 0.008 4.332 4.340 -0.025 0.000 0.330 104 R C -0.280 176.001 176.300 -0.031 0.000 1.069 104 R CA -0.099 55.986 56.100 -0.025 0.000 0.941 104 R CB 0.231 30.517 30.300 -0.023 0.000 0.998 104 R HN 0.365 8.625 8.270 -0.016 0.000 0.452 105 I N 5.006 125.554 120.570 -0.037 0.000 2.339 105 I HA 0.271 4.417 4.170 -0.040 0.000 0.290 105 I C -0.937 175.144 176.117 -0.060 0.000 0.994 105 I CA -0.364 60.910 61.300 -0.043 0.000 1.191 105 I CB 0.852 38.828 38.000 -0.039 0.000 1.343 105 I HN 0.103 8.291 8.210 -0.036 0.000 0.458 106 T N 6.573 121.086 114.554 -0.068 0.000 2.840 106 T HA 0.224 4.503 4.350 -0.118 0.000 0.287 106 T C -0.887 173.748 174.700 -0.108 0.000 0.991 106 T CA -0.424 61.617 62.100 -0.098 0.000 0.964 106 T CB 1.487 70.302 68.868 -0.089 0.000 0.954 106 T HN 0.219 8.425 8.240 -0.057 0.000 0.438 107 V N 6.569 126.392 119.914 -0.151 0.000 2.304 107 V HA 0.338 4.396 4.120 -0.102 0.000 0.269 107 V C -0.681 175.296 176.094 -0.195 0.000 1.036 107 V CA -1.255 60.959 62.300 -0.145 0.000 0.840 107 V CB 0.678 32.425 31.823 -0.127 0.000 1.036 107 V HN 0.349 8.423 8.190 -0.193 0.000 0.466 108 T N 7.138 121.610 114.554 -0.135 0.000 3.162 108 T HA -0.035 4.214 4.350 -0.169 0.000 0.264 108 T C 0.302 174.938 174.700 -0.107 0.000 0.959 108 T CA -0.006 62.017 62.100 -0.128 0.000 1.118 108 T CB -0.247 68.574 68.868 -0.079 0.000 0.979 108 T HN 0.273 8.452 8.240 -0.101 0.000 0.679 109 V N 6.914 126.738 119.914 -0.151 0.000 5.856 109 V HA 0.113 4.468 4.120 -0.028 -0.251 0.254 109 V C 1.154 177.258 176.094 0.016 0.000 1.440 109 V CA -0.714 61.559 62.300 -0.046 0.000 0.700 109 V CB 0.038 31.875 31.823 0.024 0.000 1.340 109 V HN -0.142 7.883 8.190 -0.276 0.000 0.353 110 D N -5.280 115.177 120.400 0.095 0.000 2.839 110 D HA -0.172 4.527 4.640 0.098 0.000 0.194 110 D C -0.673 175.655 176.300 0.046 0.000 0.988 110 D CA 1.754 55.798 54.000 0.073 0.000 1.009 110 D CB -0.655 40.169 40.800 0.040 0.000 1.067 110 D HN 0.193 8.670 8.370 0.178 0.000 0.444 111 S N -2.885 112.840 115.700 0.042 0.000 3.624 111 S HA 0.072 4.556 4.470 0.023 0.000 0.244 111 S C 1.047 175.665 174.600 0.029 0.000 1.115 111 S CA 0.713 58.929 58.200 0.026 0.000 0.820 111 S CB 0.544 63.752 63.200 0.013 0.000 0.964 111 S HN -0.394 7.841 8.310 0.051 0.105 0.508 112 D N 3.475 123.894 120.400 0.032 0.000 2.225 112 D HA -0.211 4.441 4.640 0.018 0.000 0.229 112 D C 0.346 176.670 176.300 0.040 0.000 1.096 112 D CA 2.270 56.289 54.000 0.031 0.000 0.964 112 D CB 0.277 41.095 40.800 0.030 0.000 1.336 112 D HN 0.241 8.628 8.370 0.027 0.000 0.511 113 S N -5.310 110.429 115.700 0.066 0.000 3.750 113 S HA 0.032 4.522 4.470 0.032 0.000 0.117 113 S C -1.270 173.369 174.600 0.064 0.000 0.847 113 S CA 0.537 58.766 58.200 0.047 0.000 0.850 113 S CB -0.557 62.659 63.200 0.026 0.000 1.149 113 S HN -0.150 8.218 8.310 0.097 0.000 0.694 114 Y N 3.479 123.758 120.300 -0.035 0.000 2.231 114 Y HA -0.269 4.247 4.550 -0.057 0.000 0.294 114 Y C 0.118 175.976 175.900 -0.069 0.000 1.120 114 Y CA 2.998 61.067 58.100 -0.052 0.000 1.141 114 Y CB -0.268 38.163 38.460 -0.049 0.000 1.022 114 Y HN 0.109 8.528 8.280 0.232 0.000 0.523 115 Q N -0.218 119.261 119.800 -0.535 0.000 2.217 115 Q HA -0.380 3.263 4.340 -1.162 0.000 0.209 115 Q C 2.189 177.930 176.000 -0.433 0.000 0.988 115 Q CA 2.797 58.212 55.803 -0.647 0.000 0.878 115 Q CB -1.160 27.439 28.738 -0.231 0.000 0.909 115 Q HN 0.518 8.755 8.270 -0.056 0.000 0.424 116 L N -1.080 119.991 121.223 -0.254 0.000 1.970 116 L HA -0.348 3.919 4.340 -0.122 0.000 0.212 116 L C 2.059 178.781 176.870 -0.246 0.000 1.071 116 L CA 3.114 57.859 54.840 -0.159 0.000 0.751 116 L CB -0.609 41.417 42.059 -0.056 0.000 0.889 116 L HN -0.251 7.848 8.230 -0.188 0.018 0.432 117 L N -2.898 118.139 121.223 -0.310 0.000 2.043 117 L HA -0.483 3.473 4.340 -0.641 0.000 0.212 117 L C 1.905 178.193 176.870 -0.969 0.000 1.075 117 L CA 3.368 57.850 54.840 -0.597 0.000 0.752 117 L CB -0.199 41.666 42.059 -0.324 0.000 0.891 117 L HN -0.406 7.690 8.230 -0.223 0.000 0.432 118 K N -2.773 117.246 120.400 -0.635 0.000 2.228 118 K HA -0.158 3.930 4.320 -0.478 -0.055 0.202 118 K C 1.658 178.032 176.600 -0.377 0.000 1.051 118 K CA 2.290 58.274 56.287 -0.505 0.000 0.960 118 K CB -0.504 31.702 32.500 -0.492 0.000 0.743 118 K HN -0.700 7.171 8.250 -0.616 0.010 0.458 119 A N -0.167 122.449 122.820 -0.341 0.000 2.019 119 A HA -0.193 4.039 4.320 -0.145 0.000 0.219 119 A C 1.652 179.201 177.584 -0.059 0.000 1.164 119 A CA 2.521 54.456 52.037 -0.170 0.000 0.644 119 A CB -0.556 18.367 19.000 -0.127 0.000 0.805 119 A HN 0.168 7.834 8.150 -0.407 0.240 0.449 120 Y N -4.754 115.505 120.300 -0.069 0.000 2.301 120 Y HA -0.016 4.512 4.550 -0.037 0.000 0.295 120 Y C 0.266 176.147 175.900 -0.031 0.000 1.119 120 Y CA -0.281 57.793 58.100 -0.043 0.000 1.162 120 Y CB 1.099 39.536 38.460 -0.039 0.000 1.046 120 Y HN -0.467 7.489 8.280 -0.327 0.128 0.538 121 D N -2.661 117.722 120.400 -0.028 0.000 4.365 121 D HA 0.005 4.649 4.640 0.007 0.000 0.141 121 D C -1.764 174.497 176.300 -0.066 0.000 0.466 121 D CA 0.589 54.627 54.000 0.063 0.000 0.609 121 D CB 1.581 42.536 40.800 0.259 0.000 1.660 121 D HN -0.415 7.540 8.370 -0.692 0.000 0.093 122 V N -0.592 119.067 119.914 -0.425 0.000 2.675 122 V HA 0.064 4.111 4.120 -0.122 0.000 0.266 122 V C -1.389 174.518 176.094 -0.312 0.000 0.974 122 V CA -0.990 61.151 62.300 -0.265 0.000 0.890 122 V CB 1.956 33.734 31.823 -0.075 0.000 1.055 122 V HN -0.046 7.535 8.190 -0.848 0.100 0.477 123 N N 4.121 122.718 118.700 -0.172 0.000 2.024 123 N HA -0.264 4.380 4.740 -0.160 0.000 0.189 123 N C 0.414 175.919 175.510 -0.008 0.000 1.095 123 N CA 2.422 55.440 53.050 -0.054 0.000 0.890 123 N CB 0.572 39.133 38.487 0.124 0.000 1.050 123 N HN 0.251 8.556 8.380 -0.125 0.000 0.429 124 I N -9.232 111.349 120.570 0.018 0.000 4.620 124 I HA 0.115 4.274 4.170 -0.019 0.000 0.347 124 I C 0.727 176.820 176.117 -0.039 0.000 1.302 124 I CA -0.517 60.779 61.300 -0.006 0.000 1.277 124 I CB -0.113 37.895 38.000 0.014 0.000 1.566 124 I HN -0.424 7.803 8.210 0.029 0.000 0.547 125 S N 3.442 119.111 115.700 -0.052 0.000 2.401 125 S HA -0.376 4.057 4.470 -0.062 0.000 0.236 125 S C 1.950 176.496 174.600 -0.090 0.000 1.058 125 S CA 3.762 61.916 58.200 -0.076 0.000 1.151 125 S CB -0.550 62.585 63.200 -0.108 0.000 1.049 125 S HN -0.054 8.231 8.310 -0.041 0.000 0.432 126 G N -0.105 108.630 108.800 -0.109 0.000 2.539 126 G HA2 -0.014 3.877 3.960 -0.115 0.000 0.215 126 G HA3 -0.014 3.870 3.960 -0.128 0.000 0.215 126 G C 1.186 176.028 174.900 -0.096 0.000 1.141 126 G CA 0.618 45.650 45.100 -0.113 0.000 0.806 126 G HN 0.237 8.457 8.290 -0.116 0.000 0.533 127 L N 2.002 123.183 121.223 -0.070 0.000 1.961 127 L HA -0.334 3.972 4.340 -0.056 0.000 0.210 127 L C 1.479 178.316 176.870 -0.054 0.000 1.072 127 L CA 3.120 57.929 54.840 -0.052 0.000 0.749 127 L CB -0.049 41.993 42.059 -0.027 0.000 0.889 127 L HN -0.047 8.079 8.230 -0.066 0.065 0.432 128 V N -1.362 118.525 119.914 -0.044 0.000 2.215 128 V HA -0.650 3.451 4.120 -0.032 0.000 0.249 128 V C 1.680 177.744 176.094 -0.050 0.000 1.054 128 V CA 5.323 67.599 62.300 -0.040 0.000 1.012 128 V CB -0.256 31.545 31.823 -0.036 0.000 0.639 128 V HN 0.557 8.578 8.190 -0.040 0.145 0.448 129 S N -2.274 113.391 115.700 -0.058 0.000 2.392 129 S HA -0.426 4.016 4.470 -0.046 0.000 0.232 129 S C 2.508 177.059 174.600 -0.081 0.000 1.041 129 S CA 3.240 61.403 58.200 -0.061 0.000 1.026 129 S CB -0.483 62.678 63.200 -0.064 0.000 0.845 129 S HN -0.245 8.030 8.310 -0.058 0.000 0.465 130 T N 4.360 118.847 114.554 -0.111 0.000 2.732 130 T HA -0.236 3.991 4.350 -0.206 0.000 0.261 130 T C 1.953 176.582 174.700 -0.117 0.000 1.040 130 T CA 4.162 66.164 62.100 -0.164 0.000 1.145 130 T CB -0.362 68.385 68.868 -0.201 0.000 0.866 130 T HN -0.400 7.665 8.240 -0.103 0.113 0.427 131 T N 4.579 119.085 114.554 -0.080 0.000 2.746 131 T HA -0.301 4.018 4.350 -0.052 0.000 0.267 131 T C 1.824 176.503 174.700 -0.034 0.000 1.039 131 T CA 4.357 66.427 62.100 -0.050 0.000 1.142 131 T CB -0.094 68.755 68.868 -0.033 0.000 0.866 131 T HN 0.512 8.591 8.240 -0.076 0.116 0.444 132 M N 1.383 120.962 119.600 -0.034 0.000 2.065 132 M HA -0.425 4.045 4.480 -0.016 0.000 0.259 132 M C 1.654 177.946 176.300 -0.013 0.000 1.069 132 M CA 4.483 59.770 55.300 -0.021 0.000 1.110 132 M CB -0.339 32.247 32.600 -0.023 0.000 1.328 132 M HN 0.857 9.001 8.290 -0.042 0.121 0.405 133 Q N -1.088 118.702 119.800 -0.018 0.000 2.135 133 Q HA -0.444 3.903 4.340 0.012 0.000 0.204 133 Q C 2.105 178.117 176.000 0.020 0.000 0.981 133 Q CA 3.802 59.608 55.803 0.005 0.000 0.856 133 Q CB -0.299 28.443 28.738 0.007 0.000 0.902 133 Q HN -0.211 8.038 8.270 -0.035 0.000 0.425 134 N N 0.329 119.033 118.700 0.006 0.000 2.106 134 N HA -0.311 4.458 4.740 0.050 0.000 0.188 134 N C 2.231 177.753 175.510 0.020 0.000 1.029 134 N CA 3.444 56.508 53.050 0.023 0.000 0.848 134 N CB -0.473 38.019 38.487 0.008 0.000 1.007 134 N HN -0.473 7.803 8.380 -0.020 0.093 0.423 135 E N -0.199 120.005 120.200 0.008 0.000 2.204 135 E HA -0.278 4.079 4.350 0.012 0.000 0.194 135 E C 2.157 178.765 176.600 0.012 0.000 0.989 135 E CA 1.860 58.265 56.400 0.009 0.000 0.824 135 E CB -0.810 28.891 29.700 0.002 0.000 0.756 135 E HN 0.374 8.622 8.360 -0.001 0.111 0.477 136 A N -0.175 122.653 122.820 0.012 0.000 1.854 136 A HA -0.167 4.160 4.320 0.011 0.000 0.214 136 A C 2.078 179.675 177.584 0.021 0.000 1.192 136 A CA 2.506 54.552 52.037 0.014 0.000 0.611 136 A CB -0.337 18.671 19.000 0.013 0.000 0.832 136 A HN 0.625 8.542 8.150 0.010 0.238 0.442 137 R N -1.346 119.171 120.500 0.029 0.000 2.094 137 R HA -0.194 4.165 4.340 0.032 0.000 0.239 137 R C 2.442 178.759 176.300 0.029 0.000 1.137 137 R CA 1.869 57.990 56.100 0.034 0.000 0.943 137 R CB -0.111 30.219 30.300 0.050 0.000 0.850 137 R HN 0.184 8.351 8.270 0.032 0.123 0.433 138 R N -2.906 117.611 120.500 0.029 0.000 2.115 138 R HA -0.095 4.261 4.340 0.026 0.000 0.226 138 R C 0.355 176.668 176.300 0.021 0.000 1.100 138 R CA 0.278 56.393 56.100 0.026 0.000 0.980 138 R CB 0.174 30.490 30.300 0.026 0.000 0.875 138 R HN -0.543 7.745 8.270 0.030 0.000 0.445 139 L N 1.674 122.909 121.223 0.019 0.000 3.409 139 L HA -0.349 4.011 4.340 0.016 -0.010 0.366 139 L C -0.311 176.570 176.870 0.018 0.000 0.947 139 L CA 1.088 55.938 54.840 0.017 0.000 0.866 139 L CB -0.303 41.764 42.059 0.014 0.000 1.397 139 L HN -0.470 7.584 8.230 0.019 0.187 0.622 140 R N 8.225 128.737 120.500 0.020 0.000 2.928 140 R HA 0.063 4.414 4.340 0.019 0.000 0.248 140 R C -1.580 174.735 176.300 0.025 0.000 1.796 140 R CA -1.407 54.706 56.100 0.021 0.000 1.477 140 R CB -0.156 30.157 30.300 0.022 0.000 1.484 140 R HN -0.095 8.187 8.270 0.020 0.000 0.623 141 A N 3.695 126.529 122.820 0.024 0.000 2.573 141 A HA -0.143 4.195 4.320 0.029 0.000 0.266 141 A C -0.565 177.041 177.584 0.037 0.000 1.007 141 A CA 1.034 53.088 52.037 0.028 0.000 0.878 141 A CB -0.057 18.957 19.000 0.024 0.000 0.886 141 A HN 0.137 8.299 8.150 0.020 0.000 0.507 142 E N 2.062 122.292 120.200 0.050 0.000 2.357 142 E HA 0.429 4.819 4.350 0.068 0.000 0.264 142 E C -1.264 175.399 176.600 0.105 0.000 1.164 142 E CA -0.908 55.535 56.400 0.071 0.000 0.893 142 E CB 2.610 32.348 29.700 0.064 0.000 1.619 142 E HN 0.418 8.807 8.360 0.048 0.000 0.464 143 R N -0.957 119.640 120.500 0.163 0.000 2.756 143 R HA 0.235 4.663 4.340 0.146 0.000 0.273 143 R C -1.770 174.758 176.300 0.380 0.000 1.030 143 R CA -0.442 55.806 56.100 0.246 0.000 0.887 143 R CB 1.671 32.188 30.300 0.362 0.000 1.274 143 R HN 0.230 8.593 8.270 0.155 0.000 0.461 144 W N -0.357 120.945 121.300 0.003 0.000 4.918 144 W HA -0.330 4.332 4.660 0.003 0.000 0.433 144 W C -1.239 175.282 176.519 0.004 0.000 1.739 144 W CA 0.489 57.836 57.345 0.003 0.000 0.835 144 W CB -0.643 28.818 29.460 0.003 0.000 2.928 144 W HN 0.297 8.552 8.180 0.126 0.000 1.090 145 K N 0.534 120.980 120.400 0.078 0.000 2.543 145 K HA 0.358 4.728 4.320 0.084 0.000 0.255 145 K C -1.562 175.043 176.600 0.008 0.000 0.934 145 K CA -0.670 55.653 56.287 0.059 0.000 0.810 145 K CB 1.833 34.368 32.500 0.060 0.000 1.315 145 K HN -0.389 7.853 8.250 -0.014 0.000 0.433 146 V N 2.971 122.894 119.914 0.015 0.000 3.193 146 V HA 0.327 4.437 4.120 -0.017 0.000 0.320 146 V C -0.771 175.326 176.094 0.006 0.000 1.112 146 V CA -0.582 61.718 62.300 -0.001 0.000 1.026 146 V CB 1.434 33.259 31.823 0.002 0.000 1.128 146 V HN 0.131 8.340 8.190 0.032 0.000 0.452 147 E N 2.611 122.812 120.200 0.001 0.000 2.416 147 E HA 0.401 4.757 4.350 0.010 0.000 0.273 147 E C -1.820 174.782 176.600 0.005 0.000 0.935 147 E CA -0.907 55.496 56.400 0.005 0.000 0.784 147 E CB 2.332 32.034 29.700 0.003 0.000 1.301 147 E HN 0.157 8.514 8.360 -0.004 0.000 0.454 148 N N 0.443 119.148 118.700 0.008 0.000 3.444 148 N HA -0.017 4.726 4.740 0.005 0.000 0.148 148 N C -1.815 173.701 175.510 0.009 0.000 1.071 148 N CA 0.580 53.635 53.050 0.007 0.000 2.391 148 N CB 0.098 38.589 38.487 0.007 0.000 1.507 148 N HN 0.385 8.770 8.380 0.010 0.000 0.732 149 Q N -0.342 119.465 119.800 0.011 0.000 2.522 149 Q HA 0.101 4.448 4.340 0.012 0.000 0.285 149 Q C -1.648 174.361 176.000 0.015 0.000 0.982 149 Q CA -0.173 55.638 55.803 0.013 0.000 0.805 149 Q CB 1.682 30.429 28.738 0.015 0.000 1.457 149 Q HN -0.273 8.003 8.270 0.010 0.000 0.394 150 E N 0.779 120.989 120.200 0.017 0.000 2.283 150 E HA 0.243 4.604 4.350 0.019 0.000 0.267 150 E C -0.257 176.361 176.600 0.029 0.000 1.045 150 E CA -0.605 55.808 56.400 0.021 0.000 0.884 150 E CB 0.804 30.515 29.700 0.020 0.000 1.106 150 E HN 0.274 8.643 8.360 0.016 0.000 0.408 151 G N 1.481 110.302 108.800 0.036 0.000 2.938 151 G HA2 0.247 4.239 3.960 0.053 0.000 0.308 151 G HA3 0.247 4.239 3.960 0.053 0.000 0.308 151 G C -1.150 173.794 174.900 0.073 0.000 1.422 151 G CA -0.258 44.874 45.100 0.053 0.000 1.071 151 G HN 0.183 8.493 8.290 0.032 0.000 0.530 152 M N 5.015 124.662 119.600 0.078 0.000 2.325 152 M HA 0.281 4.829 4.480 0.114 0.000 0.220 152 M C -0.980 175.398 176.300 0.131 0.000 0.728 152 M CA -0.174 55.185 55.300 0.098 0.000 1.790 152 M CB 1.064 33.702 32.600 0.063 0.000 1.150 152 M HN 0.142 8.470 8.290 0.062 0.000 0.887 153 V N -0.397 119.569 119.914 0.088 0.000 3.417 153 V HA -0.219 3.887 4.120 -0.023 0.000 0.490 153 V C -2.142 173.963 176.094 0.017 0.000 0.682 153 V CA 0.800 63.110 62.300 0.018 0.000 2.037 153 V CB 0.102 31.915 31.823 -0.018 0.000 2.479 153 V HN 0.055 8.287 8.190 0.070 0.000 0.504 154 E N 5.732 125.800 120.200 -0.221 0.000 2.392 154 E HA 0.258 4.349 4.350 -0.431 0.000 0.269 154 E C -1.993 174.025 176.600 -0.970 0.000 0.924 154 E CA -0.840 55.277 56.400 -0.472 0.000 0.784 154 E CB 2.189 31.843 29.700 -0.076 0.000 1.292 154 E HN -0.028 8.207 8.360 -0.209 0.000 0.447 155 V N -1.044 117.954 119.914 -1.526 0.000 5.714 155 V HA 0.031 3.830 4.120 -0.535 0.000 0.625 155 V C -1.893 173.846 176.094 -0.591 0.000 1.821 155 V CA -0.175 61.557 62.300 -0.948 0.000 3.295 155 V CB 0.357 31.682 31.823 -0.830 0.000 0.189 155 V HN 0.408 7.361 8.190 -2.062 0.000 0.541 156 A N 1.724 124.422 122.820 -0.204 0.000 2.366 156 A HA 0.037 4.649 4.320 0.486 0.000 0.249 156 A C -1.222 176.375 177.584 0.022 0.000 1.084 156 A CA 0.596 52.769 52.037 0.227 0.000 0.794 156 A CB 0.957 20.170 19.000 0.354 0.000 1.034 156 A HN 0.346 8.284 8.150 -0.217 0.082 0.491 157 R N -0.001 120.512 120.500 0.022 0.000 2.626 157 R HA 0.234 4.279 4.340 -0.490 0.000 0.274 157 R C -1.464 174.765 176.300 -0.118 0.000 1.031 157 R CA -0.377 55.589 56.100 -0.225 0.000 0.898 157 R CB 3.302 33.487 30.300 -0.192 0.000 1.222 157 R HN 0.273 8.622 8.270 0.132 0.000 0.455 158 F N 1.565 121.547 119.950 0.052 0.000 2.361 158 F HA 0.470 5.029 4.527 0.054 0.000 0.364 158 F C -0.834 174.989 175.800 0.038 0.000 1.117 158 F CA -0.861 57.168 58.000 0.047 0.000 1.071 158 F CB 0.102 39.127 39.000 0.042 0.000 1.188 158 F HN 0.345 7.746 8.300 -1.498 0.000 0.464 159 I N 2.907 123.569 120.570 0.153 0.000 5.243 159 I HA -0.121 4.129 4.170 0.133 0.000 0.324 159 I C 0.196 176.359 176.117 0.076 0.000 1.093 159 I CA 0.847 62.208 61.300 0.101 0.000 1.574 159 I CB 0.508 38.532 38.000 0.039 0.000 1.991 159 I HN 0.352 8.650 8.210 0.147 0.000 0.636 160 E N 1.403 121.641 120.200 0.064 0.000 2.022 160 E HA -0.146 4.230 4.350 0.043 0.000 0.193 160 E C 0.197 176.832 176.600 0.058 0.000 0.969 160 E CA 1.426 57.856 56.400 0.050 0.000 0.834 160 E CB 0.223 29.946 29.700 0.037 0.000 0.798 160 E HN 0.186 8.584 8.360 0.063 0.000 0.467 161 M N -3.270 116.367 119.600 0.062 0.000 1.413 161 M HA -0.047 4.482 4.480 0.081 0.000 0.167 161 M C -1.601 174.736 176.300 0.061 0.000 1.064 161 M CA 0.298 55.638 55.300 0.065 0.000 0.650 161 M CB 0.992 33.620 32.600 0.047 0.000 1.654 161 M HN -0.337 7.989 8.290 0.061 0.000 0.636 162 N N 0.576 119.292 118.700 0.025 0.000 2.688 162 N HA -0.224 4.494 4.740 -0.037 0.000 0.258 162 N C -0.336 175.159 175.510 -0.024 0.000 1.016 162 N CA 0.252 53.299 53.050 -0.005 0.000 0.747 162 N CB -0.087 38.414 38.487 0.023 0.000 0.895 162 N HN 0.061 8.451 8.380 0.016 0.000 0.543 163 G N -0.486 108.269 108.800 -0.075 0.000 3.316 163 G HA2 -0.077 3.899 3.960 0.027 0.000 0.255 163 G HA3 -0.077 3.813 3.960 -0.116 0.000 0.255 163 G C -0.867 173.652 174.900 -0.635 0.000 0.880 163 G CA -0.351 44.643 45.100 -0.176 0.000 1.956 163 G HN 0.167 8.416 8.290 -0.067 0.000 0.634 164 S N 2.751 118.226 115.700 -0.374 0.000 3.170 164 S HA 0.118 4.277 4.470 -0.518 0.000 0.257 164 S C -1.032 173.425 174.600 -0.239 0.000 1.284 164 S CA -1.291 56.686 58.200 -0.372 0.000 0.973 164 S CB -0.623 62.470 63.200 -0.179 0.000 1.330 164 S HN -0.517 7.623 8.310 -0.170 0.068 0.493 165 F N 2.235 122.199 119.950 0.023 0.000 2.444 165 F HA 0.534 5.235 4.527 0.028 -0.157 0.342 165 F C -1.610 174.212 175.800 0.036 0.000 1.121 165 F CA -1.921 56.095 58.000 0.027 0.000 0.997 165 F CB 1.331 40.344 39.000 0.023 0.000 1.130 165 F HN -0.570 6.885 8.300 -1.409 0.000 0.454 166 A N 3.475 126.437 122.820 0.237 0.000 2.430 166 A HA 0.166 4.691 4.320 0.207 -0.081 0.155 166 A C -2.198 175.468 177.584 0.137 0.000 1.381 166 A CA -0.164 51.986 52.037 0.188 0.000 2.576 166 A CB 0.986 20.094 19.000 0.180 0.000 2.939 166 A HN 0.473 9.157 8.150 0.205 -0.412 1.219 167 D N 0.705 121.176 120.400 0.118 0.000 2.489 167 D HA -0.181 4.489 4.640 0.049 0.000 0.237 167 D C -0.239 176.077 176.300 0.026 0.000 1.212 167 D CA 0.230 54.258 54.000 0.046 0.000 1.058 167 D CB -1.580 39.198 40.800 -0.036 0.000 1.098 167 D HN -0.009 8.460 8.370 0.166 0.000 0.509 168 E N 1.059 121.284 120.200 0.042 0.000 2.202 168 E HA -0.480 3.898 4.350 0.047 0.000 0.214 168 E C -1.490 175.133 176.600 0.038 0.000 1.303 168 E CA 1.024 57.445 56.400 0.036 0.000 0.714 168 E CB -2.014 27.696 29.700 0.016 0.000 1.130 168 E HN -0.065 8.304 8.360 0.053 0.023 0.356 169 N N -1.762 116.973 118.700 0.058 0.000 2.477 169 N HA -0.027 4.733 4.740 0.034 0.000 0.284 169 N C -0.968 174.583 175.510 0.068 0.000 1.182 169 N CA -0.865 52.215 53.050 0.050 0.000 0.949 169 N CB 1.589 40.102 38.487 0.044 0.000 1.204 169 N HN -0.234 8.187 8.380 0.080 0.007 0.526 170 K N -0.759 119.674 120.400 0.056 0.000 2.615 170 K HA 0.180 4.549 4.320 0.081 0.000 0.291 170 K C -1.275 175.365 176.600 0.067 0.000 1.017 170 K CA -0.324 56.007 56.287 0.073 0.000 0.882 170 K CB 1.978 34.528 32.500 0.085 0.000 1.522 170 K HN -0.058 8.216 8.250 0.041 0.000 0.412 171 D N 0.863 121.319 120.400 0.093 0.000 2.354 171 D HA -0.042 4.608 4.640 0.017 0.000 0.238 171 D C 0.888 177.332 176.300 0.239 0.000 1.250 171 D CA 0.688 54.762 54.000 0.123 0.000 0.911 171 D CB 0.591 41.500 40.800 0.182 0.000 1.163 171 D HN 0.076 8.509 8.370 0.105 0.000 0.456 172 W N 0.000 121.318 121.300 0.030 0.000 2.388 172 W HA 0.000 4.676 4.660 0.026 0.000 0.303 172 W CA 0.000 57.360 57.345 0.025 0.000 1.226 172 W CB 0.000 29.469 29.460 0.015 0.000 1.126 172 W HN 0.000 8.455 8.180 0.458 0.000 0.535