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 2rm8_1_A DATA FIRST_RESID 100 DATA SEQUENCE MGDGDLDVEL ETRREDEIGD LYAAFDEMRQ SVRTSLEDAK NAREDAEQAQ DATA SEQUENCE KRAEEINTEL LEHHHHHH 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 100 M HA 0.000 4.480 4.480 0.001 0.000 0.227 100 M C 0.000 176.300 176.300 0.001 0.000 1.140 100 M CA 0.000 55.300 55.300 0.001 0.000 0.988 100 M CB 0.000 32.600 32.600 0.001 0.000 1.302 101 G N 1.128 109.928 108.800 0.001 0.000 2.136 101 G HA2 -0.222 3.738 3.960 0.001 0.000 0.242 101 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 101 G C -1.379 173.522 174.900 0.001 0.000 0.989 101 G CA 0.806 45.906 45.100 0.001 0.000 0.682 101 G HN 0.673 8.963 8.290 0.001 0.000 0.522 102 D N -1.829 118.571 120.400 0.001 0.000 2.717 102 D HA 0.064 4.704 4.640 0.001 0.000 0.223 102 D C -0.417 175.884 176.300 0.001 0.000 1.240 102 D CA -0.073 53.927 54.000 0.001 0.000 0.801 102 D CB 1.314 42.115 40.800 0.001 0.000 1.556 102 D HN -0.615 7.722 8.370 0.001 0.034 0.462 103 G N 1.526 110.327 108.800 0.001 0.000 3.465 103 G HA2 -0.109 3.852 3.960 0.001 0.000 0.219 103 G HA3 -0.109 3.852 3.960 0.001 0.000 0.219 103 G C -1.813 173.087 174.900 0.001 0.000 0.984 103 G CA -0.082 45.019 45.100 0.001 0.000 0.864 103 G HN 0.000 8.291 8.290 0.001 0.000 0.485 104 D N -0.499 119.902 120.400 0.001 0.000 2.756 104 D HA 0.258 4.899 4.640 0.002 0.000 0.226 104 D C -0.982 175.319 176.300 0.001 0.000 1.186 104 D CA -0.182 53.819 54.000 0.001 0.000 0.845 104 D CB 1.418 42.219 40.800 0.002 0.000 1.610 104 D HN -0.314 8.057 8.370 0.001 0.000 0.465 105 L N -2.337 118.887 121.223 0.001 0.000 2.973 105 L HA 0.372 4.712 4.340 0.000 0.000 0.232 105 L C -1.186 175.684 176.870 0.001 0.000 1.017 105 L CA 0.213 55.054 54.840 0.001 0.000 1.367 105 L CB 0.804 42.864 42.059 0.000 0.000 1.609 105 L HN -0.181 8.049 8.230 0.001 0.000 0.445 106 D N -1.786 118.615 120.400 0.000 0.000 2.772 106 D HA -0.183 4.457 4.640 0.000 0.000 0.233 106 D C 0.348 176.648 176.300 0.000 0.000 1.143 106 D CA 0.947 54.947 54.000 0.000 0.000 0.700 106 D CB -0.940 39.861 40.800 0.001 0.000 1.076 106 D HN 0.159 8.529 8.370 0.000 0.000 0.430 107 V N -7.872 112.042 119.914 -0.001 0.000 3.440 107 V HA -0.199 3.921 4.120 -0.001 0.000 0.274 107 V C 0.782 176.874 176.094 -0.002 0.000 1.207 107 V CA 1.718 64.017 62.300 -0.001 0.000 1.183 107 V CB -0.837 30.985 31.823 -0.002 0.000 0.837 107 V HN -0.128 8.035 8.190 -0.001 0.027 0.532 108 E N 0.278 120.476 120.200 -0.002 0.000 2.153 108 E HA -0.262 4.086 4.350 -0.004 0.000 0.194 108 E C 0.343 176.942 176.600 -0.002 0.000 0.988 108 E CA 2.164 58.562 56.400 -0.003 0.000 0.811 108 E CB 0.276 29.975 29.700 -0.001 0.000 0.746 108 E HN -0.167 8.068 8.360 -0.001 0.124 0.466 109 L N -4.142 117.080 121.223 -0.001 0.000 3.188 109 L HA 0.134 4.474 4.340 -0.001 0.000 0.327 109 L C -1.635 175.236 176.870 0.002 0.000 1.009 109 L CA 0.320 55.160 54.840 0.001 0.000 1.373 109 L CB 2.772 44.832 42.059 0.002 0.000 2.331 109 L HN -0.589 7.602 8.230 -0.000 0.038 0.594 110 E N -1.366 118.835 120.200 0.002 0.000 7.468 110 E HA -0.306 4.136 4.350 0.002 -0.091 0.282 110 E C -0.571 176.032 176.600 0.004 0.000 0.816 110 E CA 0.888 57.289 56.400 0.002 0.000 1.479 110 E CB 0.143 29.844 29.700 0.002 0.000 0.915 110 E HN 0.003 8.363 8.360 0.001 0.000 0.264 111 T N 4.223 118.779 114.554 0.003 0.000 10.012 111 T HA -0.444 3.908 4.350 0.003 0.000 0.364 111 T C -0.401 174.302 174.700 0.004 0.000 1.801 111 T CA 2.446 64.548 62.100 0.004 0.000 2.812 111 T CB -0.205 68.665 68.868 0.004 0.000 2.543 111 T HN 0.816 9.058 8.240 0.003 0.000 1.030 112 R N -5.057 115.446 120.500 0.005 0.000 3.875 112 R HA -0.410 3.934 4.340 0.006 0.000 0.321 112 R C -0.187 176.117 176.300 0.007 0.000 1.196 112 R CA 1.209 57.312 56.100 0.006 0.000 0.868 112 R CB -2.501 27.802 30.300 0.005 0.000 1.333 112 R HN -0.225 7.910 8.270 0.005 0.138 0.522 113 R N -2.508 117.996 120.500 0.007 0.000 2.323 113 R HA -0.077 4.267 4.340 0.008 0.000 0.198 113 R C -0.160 176.146 176.300 0.010 0.000 0.988 113 R CA 0.907 57.012 56.100 0.008 0.000 1.041 113 R CB 0.280 30.585 30.300 0.008 0.000 0.926 113 R HN -0.093 8.123 8.270 0.007 0.057 0.476 114 E N -1.221 118.985 120.200 0.011 0.000 2.349 114 E HA 0.104 4.463 4.350 0.015 0.000 0.290 114 E C -1.865 174.744 176.600 0.014 0.000 0.901 114 E CA -1.147 55.262 56.400 0.015 0.000 0.800 114 E CB 1.888 31.599 29.700 0.018 0.000 1.303 114 E HN -0.667 7.625 8.360 0.010 0.074 0.397 115 D N 4.321 124.730 120.400 0.015 0.000 2.460 115 D HA 0.059 4.706 4.640 0.011 0.000 0.229 115 D C -0.154 176.157 176.300 0.017 0.000 1.170 115 D CA 0.340 54.348 54.000 0.013 0.000 0.827 115 D CB -0.057 40.750 40.800 0.012 0.000 0.973 115 D HN 0.126 8.505 8.370 0.015 0.000 0.496 116 E N -3.028 117.185 120.200 0.022 0.000 2.416 116 E HA -0.273 4.099 4.350 0.037 0.000 0.249 116 E C -0.639 175.983 176.600 0.036 0.000 1.124 116 E CA 0.503 56.922 56.400 0.031 0.000 0.732 116 E CB -0.444 29.271 29.700 0.026 0.000 1.286 116 E HN -0.031 8.240 8.360 0.021 0.102 0.394 117 I N -6.933 113.656 120.570 0.032 0.000 3.241 117 I HA -0.042 4.143 4.170 0.025 0.000 0.280 117 I C 0.264 176.400 176.117 0.032 0.000 1.320 117 I CA 1.343 62.659 61.300 0.028 0.000 1.413 117 I CB -0.805 37.208 38.000 0.021 0.000 1.060 117 I HN -0.250 7.977 8.210 0.029 0.000 0.500 118 G N 0.272 109.100 108.800 0.047 0.000 2.176 118 G HA2 -0.323 3.797 3.960 0.078 0.000 0.232 118 G HA3 -0.323 3.658 3.960 0.035 0.000 0.232 118 G C 0.276 175.201 174.900 0.041 0.000 0.986 118 G CA 0.098 45.229 45.100 0.051 0.000 0.643 118 G HN -0.164 8.068 8.290 0.055 0.091 0.522 119 D N -0.106 120.317 120.400 0.039 0.000 2.269 119 D HA -0.050 4.604 4.640 0.023 0.000 0.208 119 D C 1.793 178.123 176.300 0.050 0.000 0.963 119 D CA 0.743 54.763 54.000 0.033 0.000 0.864 119 D CB -0.222 40.594 40.800 0.026 0.000 0.936 119 D HN 0.084 8.406 8.370 0.037 0.071 0.505 120 L N -6.202 115.066 121.223 0.075 0.000 2.341 120 L HA 0.094 4.483 4.340 0.083 0.000 0.214 120 L C -0.995 175.990 176.870 0.193 0.000 1.115 120 L CA 0.647 55.549 54.840 0.104 0.000 0.820 120 L CB 0.005 42.116 42.059 0.087 0.000 0.944 120 L HN -0.365 7.872 8.230 0.072 0.037 0.452 121 Y N -1.139 119.174 120.300 0.021 0.000 2.465 121 Y HA -0.027 4.543 4.550 0.034 0.000 0.323 121 Y C -2.537 173.378 175.900 0.025 0.000 1.191 121 Y CA -0.584 57.532 58.100 0.026 0.000 1.082 121 Y CB 2.114 40.586 38.460 0.020 0.000 1.334 121 Y HN -0.960 7.411 8.280 0.152 0.000 0.449 122 A N 4.741 127.175 122.820 -0.644 0.000 3.201 122 A HA 0.608 4.732 4.320 -0.328 0.000 0.303 122 A C -2.376 174.866 177.584 -0.571 0.000 1.173 122 A CA -0.577 51.191 52.037 -0.448 0.000 0.621 122 A CB 2.310 21.206 19.000 -0.173 0.000 1.468 122 A HN 0.025 7.630 8.150 -0.909 0.000 0.632 123 A N -1.624 121.028 122.820 -0.279 0.000 2.517 123 A HA 0.261 4.441 4.320 -0.234 0.000 0.297 123 A C -2.322 175.175 177.584 -0.145 0.000 1.050 123 A CA -0.403 51.482 52.037 -0.253 0.000 0.694 123 A CB 0.985 19.811 19.000 -0.291 0.000 1.277 123 A HN 0.039 8.078 8.150 -0.185 0.000 0.400 124 F N -0.557 119.339 119.950 -0.091 0.000 2.811 124 F HA 0.312 4.804 4.527 -0.059 0.000 0.292 124 F C -1.753 174.023 175.800 -0.041 0.000 1.240 124 F CA -1.210 56.755 58.000 -0.059 0.000 1.422 124 F CB -1.013 37.957 39.000 -0.051 0.000 1.045 124 F HN 0.102 8.150 8.300 -0.419 0.000 0.512 125 D N -0.548 119.750 120.400 -0.170 0.000 2.119 125 D HA -0.019 4.588 4.640 -0.055 0.000 0.311 125 D C 0.528 176.776 176.300 -0.087 0.000 1.155 125 D CA 1.083 55.002 54.000 -0.136 0.000 1.036 125 D CB 0.684 41.338 40.800 -0.242 0.000 1.855 125 D HN -0.608 7.539 8.370 -0.187 0.111 0.523 126 E N -0.507 119.632 120.200 -0.102 0.000 2.107 126 E HA -0.240 4.078 4.350 -0.053 0.000 0.191 126 E C 1.983 178.558 176.600 -0.041 0.000 0.982 126 E CA 2.350 58.712 56.400 -0.064 0.000 0.809 126 E CB -0.310 29.351 29.700 -0.066 0.000 0.756 126 E HN -0.065 8.206 8.360 -0.147 0.000 0.459 127 M N -1.558 118.018 119.600 -0.040 0.000 2.476 127 M HA -0.154 4.315 4.480 -0.018 0.000 0.262 127 M C 2.071 178.368 176.300 -0.005 0.000 1.079 127 M CA 1.719 57.007 55.300 -0.019 0.000 1.104 127 M CB -1.044 31.546 32.600 -0.017 0.000 1.409 127 M HN -0.803 7.452 8.290 -0.059 0.000 0.467 128 R N -4.543 115.957 120.500 -0.001 0.000 2.297 128 R HA -0.017 4.332 4.340 0.014 0.000 0.197 128 R C 1.022 177.323 176.300 0.002 0.000 0.943 128 R CA 1.027 57.133 56.100 0.010 0.000 1.038 128 R CB -1.257 29.059 30.300 0.027 0.000 0.957 128 R HN 0.296 8.401 8.270 -0.012 0.158 0.484 129 Q N -1.920 117.876 119.800 -0.007 0.000 2.313 129 Q HA 0.147 4.485 4.340 -0.003 0.000 0.263 129 Q C 1.594 177.589 176.000 -0.008 0.000 0.820 129 Q CA 1.163 56.961 55.803 -0.007 0.000 0.974 129 Q CB 1.254 29.985 28.738 -0.011 0.000 1.156 129 Q HN -0.475 7.621 8.270 -0.013 0.166 0.517 130 S N 0.789 116.483 115.700 -0.010 0.000 2.402 130 S HA -0.244 4.221 4.470 -0.008 0.000 0.229 130 S C 0.684 175.281 174.600 -0.005 0.000 1.021 130 S CA 2.998 61.193 58.200 -0.008 0.000 0.974 130 S CB 0.127 63.321 63.200 -0.011 0.000 0.800 130 S HN 0.054 8.356 8.310 -0.014 0.000 0.484 131 V N -1.623 118.289 119.914 -0.003 0.000 3.541 131 V HA -0.086 4.033 4.120 -0.001 0.000 0.267 131 V C 0.872 176.966 176.094 0.000 0.000 1.213 131 V CA 0.115 62.414 62.300 -0.001 0.000 1.149 131 V CB 0.143 31.967 31.823 0.000 0.000 0.822 131 V HN -0.282 7.906 8.190 -0.004 0.000 0.462 132 R N -0.658 119.842 120.500 -0.000 0.000 2.115 132 R HA -0.171 4.170 4.340 0.002 0.000 0.230 132 R C 0.243 176.543 176.300 0.001 0.000 1.111 132 R CA 1.562 57.663 56.100 0.001 0.000 0.976 132 R CB 0.540 30.841 30.300 0.001 0.000 0.870 132 R HN -0.738 7.352 8.270 -0.001 0.180 0.445 133 T N -3.414 111.140 114.554 -0.000 0.000 3.393 133 T HA 0.097 4.448 4.350 0.001 0.000 0.359 133 T C -2.185 172.515 174.700 -0.001 0.000 1.380 133 T CA 0.095 62.195 62.100 0.000 0.000 1.132 133 T CB 0.298 69.166 68.868 0.000 0.000 1.284 133 T HN -0.568 7.672 8.240 -0.001 0.000 0.477 134 S N 5.084 120.784 115.700 0.000 0.000 3.556 134 S HA 0.056 4.526 4.470 -0.000 0.000 0.136 134 S C -0.414 174.187 174.600 0.001 0.000 0.816 134 S CA 1.705 59.905 58.200 -0.000 0.000 1.420 134 S CB 0.286 63.486 63.200 -0.001 0.000 1.235 134 S HN 0.178 8.489 8.310 0.001 0.000 0.338 135 L N 2.798 124.022 121.223 0.001 0.000 2.056 135 L HA -0.087 4.254 4.340 0.002 0.000 0.207 135 L C 1.008 177.880 176.870 0.002 0.000 1.078 135 L CA 2.711 57.552 54.840 0.002 0.000 0.749 135 L CB -0.198 41.862 42.059 0.002 0.000 0.901 135 L HN 0.380 8.611 8.230 0.001 0.000 0.433 136 E N -2.330 117.871 120.200 0.002 0.000 2.285 136 E HA -0.270 4.082 4.350 0.003 0.000 0.194 136 E C 2.373 178.974 176.600 0.003 0.000 0.997 136 E CA 3.091 59.493 56.400 0.003 0.000 0.845 136 E CB -0.629 29.072 29.700 0.003 0.000 0.782 136 E HN 0.240 8.601 8.360 0.002 0.000 0.491 137 D N -0.297 120.104 120.400 0.002 0.000 2.162 137 D HA -0.104 4.537 4.640 0.002 0.000 0.203 137 D C 1.437 177.738 176.300 0.002 0.000 0.967 137 D CA 2.765 56.766 54.000 0.002 0.000 0.840 137 D CB -0.066 40.734 40.800 0.001 0.000 0.972 137 D HN -0.152 8.084 8.370 0.002 0.135 0.482 138 A N 0.066 122.887 122.820 0.002 0.000 1.902 138 A HA -0.275 4.047 4.320 0.002 0.000 0.217 138 A C 1.657 179.243 177.584 0.003 0.000 1.181 138 A CA 3.221 55.259 52.037 0.002 0.000 0.623 138 A CB -0.659 18.342 19.000 0.002 0.000 0.818 138 A HN 0.168 8.319 8.150 0.002 0.000 0.443 139 K N -1.575 118.827 120.400 0.003 0.000 2.009 139 K HA -0.416 3.906 4.320 0.003 0.000 0.210 139 K C 1.849 178.451 176.600 0.004 0.000 1.049 139 K CA 3.622 59.911 56.287 0.003 0.000 0.929 139 K CB -0.078 32.425 32.500 0.004 0.000 0.714 139 K HN -0.197 8.055 8.250 0.003 0.000 0.440 140 N N -0.946 117.756 118.700 0.004 0.000 2.104 140 N HA -0.319 4.424 4.740 0.005 0.000 0.190 140 N C 1.944 177.456 175.510 0.004 0.000 1.024 140 N CA 3.114 56.167 53.050 0.004 0.000 0.853 140 N CB -0.226 38.263 38.487 0.004 0.000 1.008 140 N HN -0.280 7.991 8.380 0.003 0.111 0.424 141 A N 0.304 123.126 122.820 0.003 0.000 1.873 141 A HA -0.375 3.946 4.320 0.003 0.000 0.215 141 A C 2.071 179.657 177.584 0.003 0.000 1.186 141 A CA 3.257 55.296 52.037 0.003 0.000 0.616 141 A CB -0.329 18.673 19.000 0.002 0.000 0.823 141 A HN 0.141 8.293 8.150 0.003 0.000 0.442 142 R N -2.247 118.255 120.500 0.003 0.000 2.096 142 R HA -0.359 3.982 4.340 0.003 0.000 0.235 142 R C 2.473 178.776 176.300 0.004 0.000 1.127 142 R CA 3.359 59.461 56.100 0.003 0.000 0.968 142 R CB -0.010 30.291 30.300 0.003 0.000 0.861 142 R HN -0.113 8.159 8.270 0.003 0.000 0.440 143 E N -0.847 119.355 120.200 0.004 0.000 2.046 143 E HA -0.260 4.093 4.350 0.005 0.000 0.190 143 E C 1.745 178.348 176.600 0.005 0.000 0.982 143 E CA 2.796 59.199 56.400 0.005 0.000 0.800 143 E CB 0.125 29.828 29.700 0.005 0.000 0.756 143 E HN -0.080 8.283 8.360 0.004 0.000 0.449 144 D N 0.085 120.488 120.400 0.005 0.000 2.144 144 D HA -0.305 4.338 4.640 0.006 0.000 0.199 144 D C 1.883 178.185 176.300 0.004 0.000 0.984 144 D CA 3.258 57.261 54.000 0.005 0.000 0.834 144 D CB -0.015 40.788 40.800 0.005 0.000 0.955 144 D HN -0.043 8.329 8.370 0.005 0.000 0.465 145 A N -2.020 120.802 122.820 0.004 0.000 2.067 145 A HA -0.113 4.209 4.320 0.003 0.000 0.219 145 A C 1.208 178.794 177.584 0.003 0.000 1.158 145 A CA 2.493 54.532 52.037 0.003 0.000 0.661 145 A CB -0.550 18.451 19.000 0.003 0.000 0.801 145 A HN -0.219 7.933 8.150 0.004 0.000 0.452 146 E N -1.204 118.998 120.200 0.004 0.000 2.102 146 E HA -0.149 4.203 4.350 0.003 0.000 0.190 146 E C 2.486 179.088 176.600 0.004 0.000 0.971 146 E CA 2.073 58.475 56.400 0.004 0.000 0.821 146 E CB 0.324 30.027 29.700 0.004 0.000 0.777 146 E HN -0.564 7.627 8.360 0.004 0.172 0.460 147 Q N -0.515 119.288 119.800 0.005 0.000 2.226 147 Q HA -0.265 4.078 4.340 0.006 0.000 0.204 147 Q C 2.307 178.310 176.000 0.005 0.000 0.975 147 Q CA 2.562 58.368 55.803 0.006 0.000 0.866 147 Q CB -0.339 28.403 28.738 0.007 0.000 0.915 147 Q HN 0.286 8.559 8.270 0.005 0.000 0.440 148 A N -1.288 121.535 122.820 0.005 0.000 2.070 148 A HA -0.323 4.000 4.320 0.005 0.000 0.220 148 A C 1.788 179.374 177.584 0.004 0.000 1.159 148 A CA 3.187 55.227 52.037 0.004 0.000 0.656 148 A CB -0.811 18.192 19.000 0.004 0.000 0.800 148 A HN 0.221 8.360 8.150 0.005 0.013 0.453 149 Q N -2.783 117.019 119.800 0.003 0.000 2.302 149 Q HA -0.066 4.276 4.340 0.002 0.000 0.202 149 Q C 1.475 177.476 176.000 0.003 0.000 0.936 149 Q CA 1.855 57.660 55.803 0.003 0.000 0.886 149 Q CB 0.013 28.752 28.738 0.002 0.000 0.986 149 Q HN -0.162 7.949 8.270 0.004 0.161 0.487 150 K N -0.548 119.854 120.400 0.004 0.000 2.166 150 K HA -0.034 4.288 4.320 0.003 0.000 0.201 150 K C 2.038 178.640 176.600 0.004 0.000 1.052 150 K CA 2.078 58.367 56.287 0.004 0.000 0.969 150 K CB 0.526 33.028 32.500 0.004 0.000 0.761 150 K HN -0.687 7.447 8.250 0.004 0.119 0.459 151 R N -0.960 119.542 120.500 0.005 0.000 2.159 151 R HA -0.254 4.090 4.340 0.006 0.000 0.237 151 R C 1.730 178.033 176.300 0.004 0.000 1.131 151 R CA 2.514 58.617 56.100 0.005 0.000 0.982 151 R CB -1.056 29.248 30.300 0.006 0.000 0.868 151 R HN 0.066 8.340 8.270 0.005 0.000 0.453 152 A N -2.093 120.729 122.820 0.003 0.000 2.206 152 A HA -0.042 4.279 4.320 0.002 0.000 0.211 152 A C 0.570 178.155 177.584 0.001 0.000 1.158 152 A CA 1.506 53.544 52.037 0.002 0.000 0.761 152 A CB -0.864 18.137 19.000 0.002 0.000 0.801 152 A HN 0.032 8.150 8.150 0.003 0.034 0.473 153 E N -2.728 117.473 120.200 0.001 0.000 2.474 153 E HA 0.026 4.376 4.350 -0.001 0.000 0.195 153 E C 0.275 176.874 176.600 -0.001 0.000 1.039 153 E CA -0.686 55.714 56.400 -0.000 0.000 0.881 153 E CB 0.245 29.945 29.700 0.000 0.000 0.970 153 E HN -0.484 7.711 8.360 0.002 0.167 0.486 154 E N -3.256 116.944 120.200 -0.000 0.000 4.277 154 E HA -0.491 3.860 4.350 0.001 0.000 0.189 154 E C 0.442 177.041 176.600 -0.001 0.000 1.264 154 E CA 2.992 59.392 56.400 -0.001 0.000 2.321 154 E CB -1.341 28.357 29.700 -0.003 0.000 1.841 154 E HN -0.505 7.793 8.360 0.001 0.062 0.373 155 I N -5.523 115.046 120.570 -0.003 0.000 3.659 155 I HA -0.405 3.763 4.170 -0.005 0.000 0.208 155 I C -1.383 174.730 176.117 -0.006 0.000 0.806 155 I CA 1.045 62.343 61.300 -0.004 0.000 1.314 155 I CB -2.143 35.856 38.000 -0.001 0.000 1.343 155 I HN 0.393 8.534 8.210 -0.003 0.067 0.303 156 N N -5.143 113.552 118.700 -0.008 0.000 2.740 156 N HA -0.318 4.415 4.740 -0.012 0.000 0.248 156 N C 1.088 176.594 175.510 -0.007 0.000 1.062 156 N CA 1.094 54.137 53.050 -0.012 0.000 0.704 156 N CB -1.807 36.668 38.487 -0.021 0.000 0.968 156 N HN 0.207 8.479 8.380 -0.006 0.105 0.547 157 T N -2.663 111.892 114.554 0.001 0.000 2.721 157 T HA -0.426 3.928 4.350 0.006 0.000 0.268 157 T C 1.727 176.435 174.700 0.014 0.000 1.038 157 T CA 3.887 65.992 62.100 0.008 0.000 1.145 157 T CB -0.030 68.846 68.868 0.013 0.000 0.858 157 T HN -0.398 7.843 8.240 0.001 0.000 0.459 158 E N 1.505 121.715 120.200 0.017 0.000 2.204 158 E HA -0.141 4.236 4.350 0.046 0.000 0.194 158 E C 1.348 177.965 176.600 0.028 0.000 0.989 158 E CA 2.914 59.333 56.400 0.032 0.000 0.824 158 E CB -0.963 28.758 29.700 0.035 0.000 0.756 158 E HN 0.229 8.581 8.360 0.012 0.014 0.477 159 L N -2.267 118.954 121.223 -0.003 0.000 2.552 159 L HA -0.087 4.234 4.340 -0.030 0.000 0.227 159 L C 1.128 177.992 176.870 -0.010 0.000 1.146 159 L CA 1.628 56.450 54.840 -0.030 0.000 0.858 159 L CB -0.278 41.737 42.059 -0.073 0.000 0.969 159 L HN -0.253 7.943 8.230 -0.009 0.028 0.451 160 L N -2.607 118.614 121.223 -0.003 0.000 2.599 160 L HA -0.124 4.213 4.340 -0.006 0.000 0.230 160 L C 0.738 177.596 176.870 -0.020 0.000 1.141 160 L CA 1.203 56.040 54.840 -0.005 0.000 0.877 160 L CB -0.210 41.848 42.059 -0.001 0.000 1.009 160 L HN -0.410 7.646 8.230 0.000 0.175 0.447 161 E N -2.454 117.722 120.200 -0.040 0.000 2.629 161 E HA 0.077 4.310 4.350 -0.195 0.000 0.197 161 E C -0.394 176.066 176.600 -0.234 0.000 0.955 161 E CA -0.157 56.133 56.400 -0.183 0.000 1.191 161 E CB 1.965 31.560 29.700 -0.175 0.000 1.175 161 E HN -0.740 7.549 8.360 -0.005 0.068 0.501 162 H N 0.931 119.884 119.070 -0.196 0.000 2.496 162 H HA -0.383 4.153 4.556 -0.033 0.000 0.323 162 H C -1.612 173.675 175.328 -0.069 0.000 1.054 162 H CA 0.181 56.174 56.048 -0.091 0.000 1.095 162 H CB -0.990 28.749 29.762 -0.039 0.000 1.595 162 H HN -0.475 7.828 8.280 0.039 0.000 0.388 163 H N 1.490 120.537 119.070 -0.038 0.000 3.191 163 H HA -0.091 4.454 4.556 -0.018 0.000 0.261 163 H C 0.162 175.465 175.328 -0.043 0.000 1.013 163 H CA 1.153 57.181 56.048 -0.034 0.000 1.457 163 H CB -0.956 28.813 29.762 0.011 0.000 1.535 163 H HN -0.025 8.220 8.280 -0.059 0.000 0.518 164 H N 2.999 122.013 119.070 -0.095 0.000 3.068 164 H HA -0.009 4.549 4.556 0.002 0.000 0.342 164 H C -0.639 174.731 175.328 0.070 0.000 1.284 164 H CA -0.319 55.682 56.048 -0.077 0.000 1.181 164 H CB 1.407 30.972 29.762 -0.327 0.000 1.898 164 H HN 0.386 8.698 8.280 0.053 0.000 0.540 165 H N 5.032 123.927 119.070 -0.291 0.000 2.551 165 H HA -0.072 4.437 4.556 -0.077 0.000 0.266 165 H C -0.781 174.418 175.328 -0.214 0.000 0.977 165 H CA -0.151 55.782 56.048 -0.191 0.000 1.163 165 H CB 0.464 30.179 29.762 -0.077 0.000 1.381 165 H HN 0.406 8.665 8.280 -0.034 0.000 0.581 166 H N 0.404 119.120 119.070 -0.590 0.000 3.267 166 H HA -0.224 4.126 4.556 -0.343 0.000 0.239 166 H C -0.614 174.572 175.328 -0.236 0.000 0.836 166 H CA 0.159 55.971 56.048 -0.393 0.000 1.388 166 H CB -0.698 28.879 29.762 -0.308 0.000 1.505 166 H HN -0.163 7.485 8.280 -0.951 0.061 0.510 167 H N 0.000 118.729 119.070 -0.569 0.000 0.000 167 H HA 0.000 4.333 4.556 -0.372 0.000 0.000 167 H CA 0.000 55.776 56.048 -0.454 0.000 0.000 167 H CB 0.000 29.552 29.762 -0.350 0.000 0.000 167 H HN 0.000 8.071 8.280 -0.348 0.000 0.000