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 1c7u_1_B DATA FIRST_RESID 101 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLADA EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE YNEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 101 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 101 G C 0.000 174.899 174.900 -0.002 0.000 0.000 101 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 102 R N 0.425 120.924 120.500 -0.001 0.000 2.355 102 R HA -0.053 4.287 4.340 -0.001 0.000 0.219 102 R C -0.484 175.816 176.300 0.000 0.000 1.107 102 R CA 0.512 56.611 56.100 -0.001 0.000 1.021 102 R CB -0.175 30.125 30.300 -0.000 0.000 0.852 102 R HN 0.145 8.414 8.270 -0.001 0.000 0.475 103 K N -4.189 116.212 120.400 0.001 0.000 2.625 103 K HA 0.102 4.423 4.320 0.001 0.000 0.284 103 K C -2.138 174.463 176.600 0.002 0.000 0.984 103 K CA -0.945 55.343 56.287 0.002 0.000 0.865 103 K CB 1.397 33.898 32.500 0.003 0.000 1.468 103 K HN -0.738 7.429 8.250 0.000 0.083 0.407 104 K N 1.417 121.819 120.400 0.002 0.000 2.383 104 K HA 0.046 4.367 4.320 0.001 0.000 0.286 104 K C -0.350 176.253 176.600 0.004 0.000 1.051 104 K CA -0.200 56.089 56.287 0.002 0.000 0.974 104 K CB 0.199 32.700 32.500 0.002 0.000 0.968 104 K HN 0.121 8.372 8.250 0.002 0.000 0.475 105 I N 0.100 120.672 120.570 0.004 0.000 2.566 105 I HA 0.193 4.368 4.170 0.007 0.000 0.303 105 I C -0.918 175.204 176.117 0.007 0.000 0.983 105 I CA -0.972 60.332 61.300 0.007 0.000 1.235 105 I CB 1.478 39.483 38.000 0.008 0.000 1.386 105 I HN 0.092 8.304 8.210 0.003 0.000 0.494 106 Q N 3.256 123.061 119.800 0.009 0.000 2.274 106 Q HA 0.178 4.523 4.340 0.007 0.000 0.260 106 Q C -0.295 175.712 176.000 0.012 0.000 0.974 106 Q CA -1.111 54.697 55.803 0.009 0.000 0.876 106 Q CB 1.870 30.613 28.738 0.008 0.000 1.297 106 Q HN 0.092 8.368 8.270 0.010 0.000 0.446 107 I N 4.743 125.319 120.570 0.011 0.000 2.501 107 I HA 0.067 4.248 4.170 0.017 0.000 0.305 107 I C -0.020 176.106 176.117 0.014 0.000 1.197 107 I CA -0.207 61.101 61.300 0.014 0.000 1.793 107 I CB -2.818 35.189 38.000 0.012 0.000 1.521 107 I HN 0.424 8.640 8.210 0.009 0.000 0.843 108 T N 5.117 119.681 114.554 0.016 0.000 2.942 108 T HA 0.150 4.508 4.350 0.013 0.000 0.327 108 T C -1.747 172.963 174.700 0.017 0.000 1.360 108 T CA -1.245 60.863 62.100 0.014 0.000 1.055 108 T CB 1.695 70.569 68.868 0.010 0.000 1.261 108 T HN -0.088 8.137 8.240 0.019 0.026 0.485 109 R N 6.360 126.869 120.500 0.014 0.000 2.623 109 R HA 0.090 4.443 4.340 0.022 0.000 0.271 109 R C -0.277 176.031 176.300 0.014 0.000 1.043 109 R CA -0.240 55.869 56.100 0.015 0.000 1.083 109 R CB 0.811 31.114 30.300 0.005 0.000 0.974 109 R HN 0.125 8.402 8.270 0.011 0.000 0.436 110 I N 3.494 124.075 120.570 0.019 0.000 2.396 110 I HA -0.071 4.108 4.170 0.015 0.000 0.289 110 I C 0.255 176.379 176.117 0.011 0.000 1.056 110 I CA -0.350 60.960 61.300 0.017 0.000 1.365 110 I CB 0.080 38.094 38.000 0.023 0.000 1.407 110 I HN 0.245 8.470 8.210 0.025 0.000 0.509 111 M N 3.927 123.532 119.600 0.008 0.000 2.358 111 M HA -0.256 4.226 4.480 0.003 0.000 0.264 111 M C -0.410 175.893 176.300 0.006 0.000 1.064 111 M CA 1.995 57.298 55.300 0.005 0.000 1.093 111 M CB -0.005 32.597 32.600 0.004 0.000 1.401 111 M HN 0.258 8.553 8.290 0.009 0.000 0.440 112 D N 0.188 120.594 120.400 0.009 0.000 2.342 112 D HA 0.037 4.681 4.640 0.007 0.000 0.260 112 D C 0.151 176.457 176.300 0.011 0.000 1.278 112 D CA 0.014 54.019 54.000 0.010 0.000 0.910 112 D CB -1.019 39.788 40.800 0.011 0.000 1.079 112 D HN -0.255 8.074 8.370 0.010 0.047 0.496 113 E N 6.676 126.881 120.200 0.008 0.000 2.118 113 E HA -0.504 3.850 4.350 0.007 0.000 0.195 113 E C 1.478 178.086 176.600 0.015 0.000 0.992 113 E CA 4.043 60.448 56.400 0.008 0.000 0.804 113 E CB 0.352 30.055 29.700 0.004 0.000 0.741 113 E HN 0.031 8.395 8.360 0.006 0.000 0.458 114 R N -1.893 118.616 120.500 0.014 0.000 2.062 114 R HA -0.302 4.050 4.340 0.019 0.000 0.231 114 R C 1.624 177.938 176.300 0.024 0.000 1.136 114 R CA 4.076 60.187 56.100 0.018 0.000 0.948 114 R CB -0.556 29.753 30.300 0.014 0.000 0.845 114 R HN 0.278 8.546 8.270 0.011 0.009 0.430 115 N N -1.377 117.337 118.700 0.022 0.000 2.216 115 N HA -0.204 4.553 4.740 0.028 0.000 0.183 115 N C 1.776 177.310 175.510 0.040 0.000 1.017 115 N CA 2.205 55.271 53.050 0.027 0.000 0.861 115 N CB -0.701 37.798 38.487 0.021 0.000 0.986 115 N HN -0.218 8.173 8.380 0.018 0.000 0.428 116 R N -0.039 120.483 120.500 0.036 0.000 2.096 116 R HA -0.494 3.876 4.340 0.049 0.000 0.240 116 R C 2.002 178.347 176.300 0.075 0.000 1.139 116 R CA 4.016 60.143 56.100 0.045 0.000 0.952 116 R CB -0.071 30.243 30.300 0.024 0.000 0.854 116 R HN 0.669 8.834 8.270 0.027 0.121 0.436 117 Q N -2.037 117.803 119.800 0.067 0.000 2.230 117 Q HA -0.244 4.174 4.340 0.130 0.000 0.202 117 Q C 2.150 178.228 176.000 0.130 0.000 0.963 117 Q CA 3.032 58.898 55.803 0.104 0.000 0.866 117 Q CB -0.265 28.515 28.738 0.070 0.000 0.931 117 Q HN -0.557 7.740 8.270 0.047 0.001 0.452 118 V N 0.833 120.798 119.914 0.084 0.000 2.307 118 V HA -0.403 3.753 4.120 0.059 0.000 0.245 118 V C 1.984 178.120 176.094 0.069 0.000 1.045 118 V CA 4.124 66.462 62.300 0.064 0.000 1.024 118 V CB -0.524 31.322 31.823 0.038 0.000 0.651 118 V HN -0.621 7.466 8.190 0.066 0.143 0.449 119 T N 1.339 115.942 114.554 0.080 0.000 2.788 119 T HA -0.364 4.009 4.350 0.038 0.000 0.268 119 T C 1.777 176.535 174.700 0.096 0.000 1.044 119 T CA 4.418 66.561 62.100 0.072 0.000 1.139 119 T CB -0.207 68.705 68.868 0.074 0.000 0.867 119 T HN -0.136 8.152 8.240 0.079 0.000 0.454 120 F N 2.012 121.969 119.950 0.011 0.000 2.146 120 F HA -0.202 4.332 4.527 0.011 0.000 0.298 120 F C 1.026 176.837 175.800 0.019 0.000 1.096 120 F CA 3.615 61.624 58.000 0.015 0.000 1.275 120 F CB 0.104 39.116 39.000 0.019 0.000 1.008 120 F HN -0.641 7.814 8.300 0.275 0.009 0.480 121 T N 1.426 115.980 114.554 0.001 0.000 2.788 121 T HA -0.463 3.794 4.350 -0.155 0.000 0.268 121 T C 1.811 176.434 174.700 -0.127 0.000 1.044 121 T CA 4.981 67.031 62.100 -0.084 0.000 1.139 121 T CB -0.442 68.443 68.868 0.027 0.000 0.867 121 T HN -0.316 8.019 8.240 0.159 0.000 0.454 122 K N 0.705 121.054 120.400 -0.084 0.000 2.057 122 K HA -0.259 4.042 4.320 -0.031 0.000 0.206 122 K C 2.427 178.962 176.600 -0.108 0.000 1.050 122 K CA 2.803 59.053 56.287 -0.061 0.000 0.935 122 K CB -0.384 32.096 32.500 -0.033 0.000 0.715 122 K HN -0.620 7.590 8.250 -0.045 0.013 0.439 123 R N -2.426 117.963 120.500 -0.185 0.000 2.093 123 R HA -0.131 4.117 4.340 -0.153 0.000 0.224 123 R C 2.296 178.390 176.300 -0.344 0.000 1.101 123 R CA 1.807 57.775 56.100 -0.220 0.000 0.979 123 R CB -0.158 30.032 30.300 -0.184 0.000 0.877 123 R HN -0.448 7.636 8.270 -0.184 0.075 0.441 124 K N 0.513 120.573 120.400 -0.567 0.000 1.987 124 K HA -0.327 3.622 4.320 -0.619 0.000 0.216 124 K C 1.920 178.318 176.600 -0.337 0.000 1.051 124 K CA 3.943 59.872 56.287 -0.596 0.000 0.942 124 K CB -0.164 31.905 32.500 -0.718 0.000 0.722 124 K HN 0.283 8.013 8.250 -0.676 0.114 0.444 125 F N -1.733 118.011 119.950 -0.343 0.000 2.234 125 F HA -0.213 4.090 4.527 -0.373 0.000 0.299 125 F C 1.855 177.495 175.800 -0.267 0.000 1.087 125 F CA 2.873 60.693 58.000 -0.300 0.000 1.340 125 F CB 0.115 38.987 39.000 -0.214 0.000 1.031 125 F HN -0.684 7.568 8.300 -0.080 0.000 0.500 126 G N -1.720 106.980 108.800 -0.166 0.000 2.443 126 G HA2 -0.343 3.517 3.960 -0.166 0.000 0.219 126 G HA3 -0.343 3.666 3.960 -0.115 -0.118 0.219 126 G C 0.693 175.432 174.900 -0.268 0.000 1.131 126 G CA 1.761 46.749 45.100 -0.186 0.000 0.775 126 G HN -0.324 7.836 8.290 -0.091 0.076 0.547 127 L N 2.043 123.089 121.223 -0.294 0.000 2.022 127 L HA -0.134 4.085 4.340 -0.202 0.000 0.204 127 L C 1.944 178.604 176.870 -0.349 0.000 1.076 127 L CA 2.854 57.537 54.840 -0.261 0.000 0.749 127 L CB 0.222 42.154 42.059 -0.213 0.000 0.903 127 L HN 0.321 8.128 8.230 -0.306 0.239 0.439 128 M N -3.107 116.210 119.600 -0.471 0.000 2.255 128 M HA -0.558 3.640 4.480 -0.470 0.000 0.259 128 M C 1.989 177.906 176.300 -0.638 0.000 1.071 128 M CA 3.587 58.525 55.300 -0.603 0.000 1.074 128 M CB -1.407 30.646 32.600 -0.913 0.000 1.384 128 M HN -0.488 7.520 8.290 -0.470 0.000 0.415 129 K N 0.136 120.152 120.400 -0.640 0.000 2.057 129 K HA -0.364 3.629 4.320 -0.545 0.000 0.207 129 K C 2.118 178.546 176.600 -0.287 0.000 1.049 129 K CA 3.370 59.360 56.287 -0.495 0.000 0.931 129 K CB -0.242 32.001 32.500 -0.428 0.000 0.714 129 K HN -0.427 7.294 8.250 -0.656 0.135 0.440 130 K N -1.277 118.968 120.400 -0.258 0.000 2.057 130 K HA -0.282 3.966 4.320 -0.121 0.000 0.206 130 K C 2.197 178.690 176.600 -0.179 0.000 1.050 130 K CA 2.696 58.883 56.287 -0.166 0.000 0.935 130 K CB -0.610 31.809 32.500 -0.134 0.000 0.715 130 K HN 0.377 8.318 8.250 -0.292 0.134 0.439 131 A N -0.634 122.031 122.820 -0.260 0.000 1.986 131 A HA -0.328 3.931 4.320 -0.101 0.000 0.220 131 A C 1.476 178.870 177.584 -0.316 0.000 1.171 131 A CA 2.901 54.786 52.037 -0.253 0.000 0.640 131 A CB -0.733 18.063 19.000 -0.339 0.000 0.811 131 A HN -0.482 7.489 8.150 -0.298 0.000 0.451 132 Y N -0.828 119.117 120.300 -0.592 0.000 2.269 132 Y HA -0.215 4.237 4.550 -0.164 0.000 0.294 132 Y C 1.688 177.512 175.900 -0.128 0.000 1.120 132 Y CA 2.940 60.831 58.100 -0.350 0.000 1.159 132 Y CB 0.761 38.997 38.460 -0.373 0.000 1.024 132 Y HN -0.661 7.258 8.280 -0.406 0.117 0.532 133 E N -0.333 119.858 120.200 -0.015 0.000 2.047 133 E HA -0.444 3.893 4.350 -0.022 0.000 0.191 133 E C 2.307 178.851 176.600 -0.094 0.000 0.987 133 E CA 3.207 59.584 56.400 -0.037 0.000 0.799 133 E CB -0.001 29.694 29.700 -0.008 0.000 0.752 133 E HN -0.207 8.077 8.360 -0.007 0.072 0.449 134 L N -1.356 119.817 121.223 -0.083 0.000 2.131 134 L HA -0.234 4.075 4.340 -0.053 0.000 0.210 134 L C 1.605 178.435 176.870 -0.067 0.000 1.092 134 L CA 2.790 57.592 54.840 -0.062 0.000 0.759 134 L CB -0.235 41.797 42.059 -0.046 0.000 0.903 134 L HN 0.557 8.616 8.230 -0.085 0.120 0.435 135 S N -1.492 114.157 115.700 -0.086 0.000 2.383 135 S HA -0.222 4.232 4.470 -0.027 0.000 0.227 135 S C 2.101 176.618 174.600 -0.139 0.000 1.026 135 S CA 2.911 61.068 58.200 -0.071 0.000 0.981 135 S CB -0.627 62.575 63.200 0.004 0.000 0.818 135 S HN -0.620 7.524 8.310 -0.104 0.104 0.472 136 V N 2.291 122.063 119.914 -0.236 0.000 2.548 136 V HA -0.294 3.714 4.120 -0.187 0.000 0.249 136 V C 1.478 177.510 176.094 -0.104 0.000 1.055 136 V CA 3.347 65.524 62.300 -0.205 0.000 1.065 136 V CB -0.010 31.652 31.823 -0.268 0.000 0.681 136 V HN -0.378 7.547 8.190 -0.302 0.084 0.462 137 L N -1.393 119.780 121.223 -0.083 0.000 2.156 137 L HA -0.181 4.135 4.340 -0.041 0.000 0.208 137 L C 0.697 177.545 176.870 -0.038 0.000 1.095 137 L CA 2.275 57.086 54.840 -0.049 0.000 0.770 137 L CB 0.231 42.266 42.059 -0.039 0.000 0.914 137 L HN -0.439 7.733 8.230 -0.097 0.000 0.439 138 A N -6.190 116.606 122.820 -0.039 0.000 2.600 138 A HA 0.155 4.462 4.320 -0.022 0.000 0.252 138 A C -1.115 176.455 177.584 -0.024 0.000 1.200 138 A CA -0.628 51.394 52.037 -0.026 0.000 0.981 138 A CB 1.917 20.906 19.000 -0.018 0.000 1.207 138 A HN -0.593 7.527 8.150 -0.049 0.000 0.577 139 D N -0.617 119.762 120.400 -0.036 0.000 2.704 139 D HA -0.438 4.271 4.640 -0.036 -0.090 0.232 139 D C -1.099 175.194 176.300 -0.011 0.000 1.183 139 D CA 0.835 54.817 54.000 -0.029 0.000 0.647 139 D CB -1.583 39.200 40.800 -0.029 0.000 1.013 139 D HN -0.017 8.221 8.370 -0.051 0.101 0.415 140 A N -0.221 122.597 122.820 -0.004 0.000 2.242 140 A HA 0.014 4.337 4.320 0.005 0.000 0.304 140 A C -1.494 176.101 177.584 0.018 0.000 1.100 140 A CA -0.670 51.371 52.037 0.007 0.000 0.860 140 A CB 2.381 21.385 19.000 0.007 0.000 1.168 140 A HN -0.169 7.977 8.150 -0.008 0.000 0.503 141 E N -1.206 119.008 120.200 0.023 0.000 2.152 141 E HA 0.076 4.441 4.350 0.026 0.000 0.285 141 E C -0.908 175.717 176.600 0.041 0.000 1.043 141 E CA -0.543 55.875 56.400 0.031 0.000 0.839 141 E CB -0.290 29.432 29.700 0.036 0.000 1.069 141 E HN 0.046 8.418 8.360 0.021 0.000 0.399 142 I N 2.676 123.278 120.570 0.054 0.000 2.865 142 I HA 0.202 4.405 4.170 0.056 0.000 0.302 142 I C -1.954 174.211 176.117 0.081 0.000 1.140 142 I CA -0.866 60.476 61.300 0.070 0.000 1.021 142 I CB 4.217 42.273 38.000 0.094 0.000 1.233 142 I HN -0.301 7.939 8.210 0.050 0.000 0.427 143 A N 3.550 126.416 122.820 0.077 0.000 2.457 143 A HA 0.427 4.796 4.320 0.083 0.000 0.283 143 A C -1.984 175.652 177.584 0.087 0.000 1.166 143 A CA -0.738 51.344 52.037 0.075 0.000 0.740 143 A CB 1.717 20.743 19.000 0.044 0.000 1.181 143 A HN 0.125 8.316 8.150 0.067 0.000 0.446 144 L N 5.187 126.487 121.223 0.129 0.000 2.325 144 L HA 0.544 4.937 4.340 0.090 0.000 0.281 144 L C -2.279 174.669 176.870 0.129 0.000 1.004 144 L CA -0.231 54.681 54.840 0.120 0.000 0.823 144 L CB 2.623 44.758 42.059 0.126 0.000 1.236 144 L HN -0.114 8.216 8.230 0.166 0.000 0.415 145 I N 5.507 126.145 120.570 0.113 0.000 2.498 145 I HA 0.722 5.110 4.170 0.035 -0.197 0.290 145 I C -0.764 175.407 176.117 0.090 0.000 1.032 145 I CA -1.377 59.971 61.300 0.079 0.000 1.073 145 I CB 2.513 40.604 38.000 0.152 0.000 1.251 145 I HN 0.131 8.410 8.210 0.116 0.000 0.426 146 I N 4.176 124.696 120.570 -0.084 0.000 2.730 146 I HA 0.293 4.639 4.170 0.294 0.000 0.298 146 I C -1.483 174.512 176.117 -0.204 0.000 1.089 146 I CA -0.840 60.499 61.300 0.065 0.000 1.041 146 I CB 3.859 41.929 38.000 0.118 0.000 1.235 146 I HN -0.139 7.961 8.210 -0.183 0.000 0.423 147 F N 2.708 122.745 119.950 0.146 0.000 2.531 147 F HA 0.316 4.912 4.527 0.115 0.000 0.333 147 F C -0.590 175.271 175.800 0.101 0.000 1.292 147 F CA -1.829 56.235 58.000 0.107 0.000 1.184 147 F CB -0.125 38.910 39.000 0.058 0.000 1.426 147 F HN 0.181 8.809 8.300 0.548 0.000 0.559 148 N N 3.294 122.161 118.700 0.277 0.000 2.395 148 N HA -0.175 4.670 4.740 0.174 0.000 0.246 148 N C 1.392 176.976 175.510 0.123 0.000 1.246 148 N CA 0.640 53.834 53.050 0.241 0.000 0.879 148 N CB 1.830 40.523 38.487 0.342 0.000 1.098 148 N HN -0.527 7.999 8.380 0.243 0.000 0.444 149 S N 4.316 120.028 115.700 0.020 0.000 2.507 149 S HA -0.102 4.384 4.470 0.027 0.000 0.235 149 S C 0.175 174.803 174.600 0.047 0.000 0.988 149 S CA 1.959 60.167 58.200 0.013 0.000 0.944 149 S CB -0.265 62.908 63.200 -0.044 0.000 0.762 149 S HN 0.409 8.674 8.310 -0.076 0.000 0.526 150 S N 1.806 117.552 115.700 0.077 0.000 2.671 150 S HA 0.027 4.530 4.470 0.055 0.000 0.220 150 S C -0.718 173.927 174.600 0.076 0.000 0.951 150 S CA 0.139 58.383 58.200 0.074 0.000 0.932 150 S CB -0.091 63.163 63.200 0.090 0.000 0.777 150 S HN -0.694 7.862 8.310 0.103 -0.184 0.508 151 N N 0.662 119.414 118.700 0.087 0.000 2.643 151 N HA -0.417 4.383 4.740 0.101 0.000 0.267 151 N C -1.793 173.767 175.510 0.083 0.000 1.158 151 N CA 1.525 54.626 53.050 0.085 0.000 0.684 151 N CB -1.338 37.186 38.487 0.062 0.000 0.879 151 N HN -0.333 7.902 8.380 0.092 0.200 0.553 152 K N 2.078 122.536 120.400 0.097 0.000 2.652 152 K HA 0.167 4.527 4.320 0.066 0.000 0.249 152 K C -2.592 174.037 176.600 0.049 0.000 0.986 152 K CA -0.490 55.848 56.287 0.086 0.000 0.867 152 K CB 2.269 34.843 32.500 0.124 0.000 1.201 152 K HN -0.419 7.902 8.250 0.117 0.000 0.450 153 L N 6.748 127.963 121.223 -0.013 0.000 2.289 153 L HA 0.593 4.962 4.340 -0.281 -0.197 0.285 153 L C -1.104 175.732 176.870 -0.056 0.000 1.049 153 L CA -0.461 54.293 54.840 -0.144 0.000 0.804 153 L CB 1.302 43.252 42.059 -0.183 0.000 1.195 153 L HN 0.173 8.402 8.230 -0.001 0.000 0.428 154 F N 7.754 127.591 119.950 -0.188 0.000 2.547 154 F HA 0.332 4.830 4.527 -0.049 0.000 0.316 154 F C -2.438 173.309 175.800 -0.088 0.000 1.121 154 F CA -0.596 57.352 58.000 -0.086 0.000 0.911 154 F CB 3.779 42.756 39.000 -0.038 0.000 1.179 154 F HN -0.194 8.053 8.300 -0.089 0.000 0.443 155 Q N 8.432 128.236 119.800 0.007 0.000 2.310 155 Q HA 0.381 5.001 4.340 0.157 -0.185 0.270 155 Q C -2.211 173.915 176.000 0.211 0.000 1.025 155 Q CA -1.358 54.505 55.803 0.100 0.000 0.772 155 Q CB 3.096 31.809 28.738 -0.041 0.000 1.253 155 Q HN 0.201 8.213 8.270 -0.429 0.000 0.450 156 Y N 7.469 127.883 120.300 0.189 0.000 2.425 156 Y HA 0.187 4.834 4.550 0.163 0.000 0.344 156 Y C -2.765 173.191 175.900 0.093 0.000 0.969 156 Y CA -0.837 57.372 58.100 0.180 0.000 1.052 156 Y CB 3.500 42.102 38.460 0.236 0.000 1.215 156 Y HN 0.148 8.637 8.280 0.348 0.000 0.451 157 A N 6.829 129.336 122.820 -0.521 0.000 2.485 157 A HA 0.485 4.922 4.320 -0.031 -0.136 0.285 157 A C -0.903 176.469 177.584 -0.353 0.000 1.045 157 A CA -0.247 51.647 52.037 -0.239 0.000 0.792 157 A CB 2.085 21.024 19.000 -0.101 0.000 1.307 157 A HN 0.188 7.756 8.150 -0.969 0.000 0.406 158 S N 2.511 118.109 115.700 -0.170 0.000 2.489 158 S HA -0.080 4.279 4.470 -0.185 0.000 0.228 158 S C 0.947 175.506 174.600 -0.068 0.000 0.995 158 S CA 2.014 60.150 58.200 -0.107 0.000 0.934 158 S CB 0.342 63.554 63.200 0.020 0.000 0.771 158 S HN 0.640 8.935 8.310 -0.024 0.000 0.522 159 T N 2.954 117.480 114.554 -0.046 0.000 3.275 159 T HA 0.121 4.458 4.350 -0.022 0.000 0.265 159 T C -1.649 173.036 174.700 -0.026 0.000 0.978 159 T CA -0.950 61.136 62.100 -0.022 0.000 0.923 159 T CB -0.516 68.355 68.868 0.005 0.000 1.126 159 T HN -0.332 7.840 8.240 -0.042 0.043 0.538 160 D N 0.695 121.063 120.400 -0.053 0.000 4.867 160 D HA -0.318 4.283 4.640 -0.066 0.000 0.238 160 D C 0.148 176.436 176.300 -0.021 0.000 1.114 160 D CA 1.030 55.003 54.000 -0.045 0.000 1.283 160 D CB 0.363 41.146 40.800 -0.028 0.000 0.739 160 D HN -0.531 7.719 8.370 -0.083 0.070 0.371 161 M N 5.673 125.258 119.600 -0.025 0.000 2.539 161 M HA -0.367 4.121 4.480 0.014 0.000 0.261 161 M C 0.599 176.908 176.300 0.014 0.000 1.069 161 M CA 2.199 57.500 55.300 0.001 0.000 1.081 161 M CB -0.059 32.539 32.600 -0.003 0.000 1.412 161 M HN 0.359 8.620 8.290 -0.047 0.000 0.482 162 D N -0.573 119.830 120.400 0.004 0.000 2.172 162 D HA -0.399 4.249 4.640 0.013 0.000 0.196 162 D C 1.617 177.933 176.300 0.028 0.000 0.999 162 D CA 3.504 57.511 54.000 0.012 0.000 0.856 162 D CB -0.034 40.768 40.800 0.004 0.000 0.934 162 D HN -0.274 8.331 8.370 -0.008 -0.240 0.453 163 K N -1.987 118.432 120.400 0.032 0.000 2.044 163 K HA -0.198 4.149 4.320 0.044 0.000 0.204 163 K C 2.033 178.682 176.600 0.082 0.000 1.049 163 K CA 2.941 59.258 56.287 0.050 0.000 0.945 163 K CB -0.253 32.276 32.500 0.048 0.000 0.724 163 K HN -0.662 7.589 8.250 0.024 0.014 0.440 164 V N 1.288 121.253 119.914 0.085 0.000 2.363 164 V HA -0.502 3.720 4.120 0.170 0.000 0.254 164 V C 2.589 178.772 176.094 0.148 0.000 1.074 164 V CA 3.901 66.275 62.300 0.123 0.000 1.069 164 V CB -0.440 31.426 31.823 0.072 0.000 0.659 164 V HN -0.390 7.775 8.190 0.062 0.062 0.455 165 L N -1.955 119.328 121.223 0.099 0.000 1.976 165 L HA -0.360 4.049 4.340 0.115 0.000 0.209 165 L C 2.679 179.624 176.870 0.126 0.000 1.071 165 L CA 3.178 58.080 54.840 0.105 0.000 0.746 165 L CB -0.848 41.250 42.059 0.065 0.000 0.890 165 L HN -0.738 7.523 8.230 0.072 0.012 0.432 166 L N -2.002 119.275 121.223 0.091 0.000 2.068 166 L HA -0.233 4.146 4.340 0.065 0.000 0.204 166 L C 1.760 178.676 176.870 0.078 0.000 1.076 166 L CA 2.786 57.668 54.840 0.069 0.000 0.753 166 L CB -0.404 41.678 42.059 0.038 0.000 0.910 166 L HN -0.774 7.500 8.230 0.074 0.000 0.439 167 K N -0.967 119.493 120.400 0.100 0.000 1.991 167 K HA -0.382 3.955 4.320 0.029 0.000 0.212 167 K C 2.438 179.156 176.600 0.196 0.000 1.049 167 K CA 3.171 59.526 56.287 0.112 0.000 0.932 167 K CB -0.510 32.081 32.500 0.153 0.000 0.717 167 K HN 0.630 8.816 8.250 0.099 0.123 0.441 168 Y N -0.669 119.727 120.300 0.159 0.000 2.193 168 Y HA -0.331 4.420 4.550 0.335 0.000 0.285 168 Y C 1.515 177.506 175.900 0.152 0.000 1.166 168 Y CA 3.308 61.529 58.100 0.201 0.000 1.181 168 Y CB -0.038 38.494 38.460 0.120 0.000 0.976 168 Y HN -0.390 7.987 8.280 0.347 0.111 0.520 169 T N -0.997 113.665 114.554 0.179 0.000 2.929 169 T HA -0.402 3.995 4.350 0.079 0.000 0.271 169 T C 1.558 176.226 174.700 -0.053 0.000 1.085 169 T CA 4.345 66.485 62.100 0.068 0.000 1.125 169 T CB -0.494 68.432 68.868 0.096 0.000 0.874 169 T HN -0.549 7.747 8.240 0.249 0.093 0.494 170 E N 0.853 121.001 120.200 -0.087 0.000 2.107 170 E HA -0.160 4.108 4.350 -0.137 0.000 0.191 170 E C 2.810 179.250 176.600 -0.266 0.000 0.982 170 E CA 2.477 58.763 56.400 -0.190 0.000 0.809 170 E CB -0.043 29.494 29.700 -0.271 0.000 0.756 170 E HN -0.081 8.084 8.360 -0.036 0.174 0.459 171 Y N -2.394 117.789 120.300 -0.196 0.000 2.373 171 Y HA -0.194 4.271 4.550 -0.142 0.000 0.293 171 Y C 1.177 176.919 175.900 -0.263 0.000 1.129 171 Y CA 3.020 60.986 58.100 -0.224 0.000 1.226 171 Y CB 0.016 38.306 38.460 -0.282 0.000 1.000 171 Y HN -0.706 7.410 8.280 -0.134 0.083 0.549 172 N N -2.936 115.643 118.700 -0.202 0.000 2.494 172 N HA -0.105 4.549 4.740 -0.143 0.000 0.182 172 N C -0.466 175.001 175.510 -0.071 0.000 1.076 172 N CA 0.557 53.510 53.050 -0.162 0.000 0.908 172 N CB 0.783 39.172 38.487 -0.164 0.000 0.967 172 N HN -0.561 7.535 8.380 -0.258 0.129 0.449 173 E N 0.119 120.274 120.200 -0.076 0.000 2.301 173 E HA 0.209 4.537 4.350 -0.036 0.000 0.275 173 E C -2.082 174.491 176.600 -0.044 0.000 1.030 173 E CA -2.725 53.643 56.400 -0.053 0.000 0.852 173 E CB 1.179 30.840 29.700 -0.066 0.000 1.060 173 E HN -0.667 7.434 8.360 -0.104 0.196 0.401 174 P HA 0.000 4.410 4.420 -0.016 0.000 0.000 174 P CA 0.000 63.087 63.100 -0.021 0.000 0.000 174 P CB 0.000 31.692 31.700 -0.014 0.000 0.000