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 1p4w_1_A DATA FIRST_RESID 129 DATA SEQUENCE YTPESVAKLL EKISAGGYGD KRLSPKESEV LRLFAEGFLV TEIAKKLNRS DATA SEQUENCE IKTISSQKKS AMMKLGVDND IALLNYLSSV SMTPVDK 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 129 Y HA 0.000 4.467 4.550 -0.138 0.000 0.201 129 Y C 0.000 175.850 175.900 -0.083 0.000 1.272 129 Y CA 0.000 58.037 58.100 -0.105 0.000 1.940 129 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 130 T N 3.979 118.520 114.554 -0.022 0.000 3.053 130 T HA 0.318 4.558 4.350 -0.183 0.000 0.363 130 T C -2.034 172.657 174.700 -0.014 0.000 1.239 130 T CA -1.982 60.058 62.100 -0.101 0.000 1.071 130 T CB 0.397 69.202 68.868 -0.104 0.000 1.089 130 T HN -0.412 8.006 8.240 0.296 0.000 0.527 131 P HA 0.221 4.639 4.420 -0.004 0.000 0.317 131 P C -0.626 176.661 177.300 -0.021 0.000 1.316 131 P CA -0.336 62.753 63.100 -0.018 0.000 0.744 131 P CB 1.810 33.495 31.700 -0.025 0.000 1.521 132 E N -2.599 117.591 120.200 -0.018 0.000 2.414 132 E HA 0.122 4.458 4.350 -0.023 0.000 0.208 132 E C 1.627 178.215 176.600 -0.020 0.000 0.820 132 E CA 0.852 57.240 56.400 -0.019 0.000 1.143 132 E CB 0.918 30.610 29.700 -0.012 0.000 1.150 132 E HN 0.285 8.635 8.360 -0.016 0.000 0.540 133 S N -0.185 115.505 115.700 -0.017 0.000 2.566 133 S HA 0.120 4.581 4.470 -0.014 0.000 0.234 133 S C 1.438 176.028 174.600 -0.016 0.000 1.075 133 S CA 1.428 59.619 58.200 -0.014 0.000 0.926 133 S CB 0.093 63.287 63.200 -0.010 0.000 0.811 133 S HN -0.107 8.195 8.310 -0.014 0.000 0.518 134 V N 1.761 121.664 119.914 -0.017 0.000 2.469 134 V HA -0.229 3.882 4.120 -0.015 0.000 0.251 134 V C 1.085 177.162 176.094 -0.028 0.000 1.064 134 V CA 2.922 65.210 62.300 -0.020 0.000 1.066 134 V CB -0.935 30.877 31.823 -0.019 0.000 0.667 134 V HN -0.053 8.127 8.190 -0.016 0.000 0.461 135 A N 1.142 123.940 122.820 -0.036 0.000 1.873 135 A HA -0.318 3.971 4.320 -0.052 0.000 0.215 135 A C 1.916 179.477 177.584 -0.038 0.000 1.186 135 A CA 3.361 55.370 52.037 -0.047 0.000 0.616 135 A CB -0.618 18.344 19.000 -0.063 0.000 0.823 135 A HN 0.183 8.266 8.150 -0.032 0.048 0.442 136 K N -1.179 119.203 120.400 -0.030 0.000 2.026 136 K HA -0.311 3.994 4.320 -0.026 0.000 0.208 136 K C 2.323 178.912 176.600 -0.017 0.000 1.048 136 K CA 2.648 58.921 56.287 -0.023 0.000 0.929 136 K CB -0.325 32.164 32.500 -0.019 0.000 0.713 136 K HN -0.686 7.546 8.250 -0.029 0.000 0.439 137 L N 0.197 121.411 121.223 -0.014 0.000 1.956 137 L HA -0.434 3.902 4.340 -0.007 0.000 0.216 137 L C 1.315 178.180 176.870 -0.008 0.000 1.073 137 L CA 3.654 58.488 54.840 -0.010 0.000 0.762 137 L CB -0.194 41.860 42.059 -0.008 0.000 0.889 137 L HN 0.039 8.259 8.230 -0.016 0.000 0.433 138 L N -3.002 118.214 121.223 -0.012 0.000 2.012 138 L HA -0.563 3.777 4.340 -0.000 0.000 0.210 138 L C 1.975 178.843 176.870 -0.004 0.000 1.073 138 L CA 3.274 58.110 54.840 -0.007 0.000 0.748 138 L CB -0.474 41.577 42.059 -0.014 0.000 0.891 138 L HN 0.235 8.341 8.230 -0.016 0.114 0.431 139 E N -1.749 118.442 120.200 -0.015 0.000 2.160 139 E HA -0.359 4.103 4.350 -0.012 -0.120 0.195 139 E C 2.240 178.836 176.600 -0.008 0.000 0.991 139 E CA 2.596 58.986 56.400 -0.017 0.000 0.810 139 E CB -0.966 28.714 29.700 -0.033 0.000 0.742 139 E HN -0.079 8.267 8.360 -0.023 0.000 0.466 140 K N -0.998 119.399 120.400 -0.006 0.000 2.103 140 K HA -0.193 4.128 4.320 0.001 0.000 0.204 140 K C 1.501 178.105 176.600 0.007 0.000 1.052 140 K CA 1.996 58.283 56.287 0.000 0.000 0.945 140 K CB -0.343 32.156 32.500 -0.002 0.000 0.722 140 K HN -0.829 7.279 8.250 -0.009 0.137 0.443 141 I N -0.374 120.200 120.570 0.007 0.000 2.113 141 I HA -0.309 3.868 4.170 0.012 0.000 0.238 141 I C 1.986 178.115 176.117 0.021 0.000 1.070 141 I CA 2.280 63.587 61.300 0.013 0.000 1.332 141 I CB -0.223 37.784 38.000 0.011 0.000 1.044 141 I HN 0.096 8.204 8.210 0.004 0.105 0.402 142 S N -0.253 115.463 115.700 0.027 0.000 2.325 142 S HA -0.214 4.284 4.470 0.045 0.000 0.214 142 S C 0.012 174.636 174.600 0.040 0.000 1.031 142 S CA 2.025 60.251 58.200 0.043 0.000 0.972 142 S CB 1.125 64.365 63.200 0.065 0.000 0.908 142 S HN -0.147 8.176 8.310 0.021 0.000 0.453 143 A N 1.344 124.178 122.820 0.023 0.000 2.578 143 A HA -0.252 4.113 4.320 -0.002 -0.046 0.298 143 A C -0.922 176.677 177.584 0.024 0.000 1.472 143 A CA 0.791 52.837 52.037 0.015 0.000 0.734 143 A CB -2.040 16.971 19.000 0.018 0.000 1.091 143 A HN -0.264 7.895 8.150 0.016 0.000 0.426 144 G N -1.274 107.526 108.800 -0.001 0.000 1.812 144 G HA2 -0.096 3.810 3.960 -0.090 0.000 0.053 144 G HA3 -0.096 3.900 3.960 0.059 0.000 0.053 144 G C -1.231 173.640 174.900 -0.048 0.000 0.844 144 G CA 0.142 45.229 45.100 -0.022 0.000 1.151 144 G HN -0.544 7.739 8.290 -0.012 0.000 0.362 145 G N -0.277 108.566 108.800 0.071 0.000 2.255 145 G HA2 -0.275 3.818 3.960 0.221 0.000 0.239 145 G HA3 -0.275 3.869 3.960 0.306 0.000 0.239 145 G C -0.300 174.678 174.900 0.129 0.000 1.083 145 G CA -0.321 44.886 45.100 0.179 0.000 0.826 145 G HN 0.185 8.540 8.290 0.108 0.000 0.493 146 Y N -0.527 119.826 120.300 0.088 0.000 2.395 146 Y HA -0.243 4.340 4.550 0.055 0.000 0.293 146 Y C 1.057 176.997 175.900 0.068 0.000 1.123 146 Y CA 0.426 58.564 58.100 0.062 0.000 1.227 146 Y CB 0.163 38.643 38.460 0.034 0.000 1.012 146 Y HN -0.179 8.260 8.280 0.264 0.000 0.552 147 G N -1.460 107.469 108.800 0.215 0.000 2.732 147 G HA2 -0.198 3.833 3.960 0.119 0.000 0.244 147 G HA3 -0.198 3.824 3.960 0.104 0.000 0.244 147 G C -0.953 174.024 174.900 0.128 0.000 1.226 147 G CA -0.647 44.535 45.100 0.137 0.000 0.860 147 G HN -0.508 7.911 8.290 0.215 0.000 0.583 148 D N 0.677 121.128 120.400 0.086 0.000 3.139 148 D HA -0.219 4.465 4.640 0.072 0.000 0.212 148 D C 0.897 177.260 176.300 0.104 0.000 1.084 148 D CA 1.162 55.210 54.000 0.081 0.000 0.777 148 D CB 0.137 40.968 40.800 0.052 0.000 1.156 148 D HN 0.038 8.447 8.370 0.065 0.000 0.537 149 K N 1.243 121.702 120.400 0.099 0.000 2.218 149 K HA -0.375 4.017 4.320 0.119 0.000 0.205 149 K C 0.207 176.853 176.600 0.076 0.000 1.046 149 K CA 1.793 58.139 56.287 0.098 0.000 0.933 149 K CB 0.097 32.651 32.500 0.090 0.000 0.728 149 K HN 0.251 8.558 8.250 0.095 0.000 0.454 150 R N -1.413 119.128 120.500 0.068 0.000 2.575 150 R HA 0.217 4.601 4.340 0.072 0.000 0.293 150 R C -0.552 175.787 176.300 0.065 0.000 0.983 150 R CA -1.257 54.882 56.100 0.064 0.000 0.887 150 R CB 2.254 32.581 30.300 0.045 0.000 1.184 150 R HN -0.714 7.546 8.270 0.067 0.051 0.445 151 L N 1.039 122.310 121.223 0.080 0.000 2.371 151 L HA 0.275 4.638 4.340 0.038 0.000 0.272 151 L C 0.438 177.329 176.870 0.035 0.000 1.124 151 L CA -0.416 54.458 54.840 0.057 0.000 0.816 151 L CB 0.107 42.210 42.059 0.074 0.000 1.129 151 L HN 0.270 8.560 8.230 0.101 0.000 0.448 152 S N 2.267 117.976 115.700 0.016 0.000 2.537 152 S HA -0.055 4.421 4.470 0.010 0.000 0.280 152 S C 0.153 174.758 174.600 0.007 0.000 1.335 152 S CA -0.069 58.136 58.200 0.008 0.000 1.025 152 S CB 0.145 63.344 63.200 -0.003 0.000 0.836 152 S HN 0.396 8.711 8.310 0.007 0.000 0.523 153 P HA -0.130 4.294 4.420 0.007 0.000 0.213 153 P C 1.984 179.280 177.300 -0.005 0.000 1.170 153 P CA 2.759 65.859 63.100 0.001 0.000 0.902 153 P CB 0.236 31.934 31.700 -0.002 0.000 0.789 154 K N -1.317 119.074 120.400 -0.014 0.000 2.097 154 K HA -0.337 3.966 4.320 -0.028 0.000 0.206 154 K C 1.850 178.435 176.600 -0.025 0.000 1.049 154 K CA 3.756 60.028 56.287 -0.024 0.000 0.933 154 K CB -0.606 31.877 32.500 -0.029 0.000 0.717 154 K HN 0.471 8.713 8.250 -0.013 0.000 0.442 155 E N -0.660 119.529 120.200 -0.018 0.000 2.048 155 E HA -0.419 3.916 4.350 -0.025 0.000 0.202 155 E C 2.211 178.819 176.600 0.014 0.000 1.021 155 E CA 3.323 59.716 56.400 -0.011 0.000 0.825 155 E CB -0.624 29.070 29.700 -0.011 0.000 0.756 155 E HN -0.009 8.343 8.360 -0.014 0.000 0.454 156 S N -0.805 114.911 115.700 0.027 0.000 2.370 156 S HA -0.343 4.171 4.470 0.073 0.000 0.226 156 S C 2.543 177.163 174.600 0.033 0.000 1.033 156 S CA 3.576 61.803 58.200 0.045 0.000 1.011 156 S CB -0.625 62.601 63.200 0.043 0.000 0.852 156 S HN 0.305 8.627 8.310 0.019 0.000 0.457 157 E N 2.144 122.348 120.200 0.006 0.000 2.023 157 E HA -0.311 4.037 4.350 -0.004 0.000 0.196 157 E C 2.233 178.819 176.600 -0.023 0.000 1.003 157 E CA 3.327 59.719 56.400 -0.013 0.000 0.809 157 E CB -0.281 29.398 29.700 -0.034 0.000 0.755 157 E HN -0.215 8.145 8.360 0.000 0.000 0.449 158 V N -0.810 119.078 119.914 -0.044 0.000 2.324 158 V HA -0.399 3.657 4.120 -0.106 0.000 0.250 158 V C 1.744 177.822 176.094 -0.026 0.000 1.060 158 V CA 4.171 66.421 62.300 -0.082 0.000 1.042 158 V CB -0.390 31.354 31.823 -0.132 0.000 0.650 158 V HN -0.152 8.014 8.190 -0.040 0.000 0.450 159 L N -0.037 121.216 121.223 0.049 0.000 2.056 159 L HA -0.349 4.141 4.340 0.251 0.000 0.207 159 L C 2.191 179.173 176.870 0.186 0.000 1.078 159 L CA 2.839 57.777 54.840 0.163 0.000 0.749 159 L CB -1.455 40.704 42.059 0.166 0.000 0.901 159 L HN -0.188 8.031 8.230 0.032 0.030 0.433 160 R N -0.820 119.757 120.500 0.128 0.000 2.103 160 R HA -0.359 4.064 4.340 0.138 0.000 0.242 160 R C 2.923 179.343 176.300 0.201 0.000 1.142 160 R CA 3.763 59.944 56.100 0.134 0.000 0.960 160 R CB -0.275 30.076 30.300 0.084 0.000 0.858 160 R HN 0.163 8.377 8.270 0.090 0.110 0.439 161 L N -1.376 119.955 121.223 0.180 0.000 2.072 161 L HA -0.321 4.319 4.340 0.500 0.000 0.205 161 L C 1.997 179.170 176.870 0.505 0.000 1.079 161 L CA 2.877 57.905 54.840 0.313 0.000 0.752 161 L CB -0.443 41.577 42.059 -0.065 0.000 0.906 161 L HN -0.377 7.912 8.230 0.099 0.000 0.436 162 F N 1.318 121.388 119.950 0.201 0.000 2.091 162 F HA -0.313 4.558 4.527 0.206 -0.220 0.299 162 F C 1.955 177.875 175.800 0.201 0.000 1.103 162 F CA 2.454 60.564 58.000 0.184 0.000 1.228 162 F CB -0.298 38.773 39.000 0.118 0.000 0.984 162 F HN -0.351 8.140 8.300 0.319 0.000 0.477 163 A N -3.595 119.424 122.820 0.331 0.000 1.933 163 A HA -0.329 4.049 4.320 0.097 0.000 0.218 163 A C 1.953 179.708 177.584 0.285 0.000 1.175 163 A CA 2.563 54.722 52.037 0.204 0.000 0.628 163 A CB -0.556 18.535 19.000 0.152 0.000 0.814 163 A HN 0.273 8.528 8.150 0.358 0.110 0.444 164 E N -2.507 117.884 120.200 0.320 0.000 2.110 164 E HA -0.308 4.190 4.350 0.248 0.000 0.193 164 E C 0.872 177.566 176.600 0.156 0.000 0.988 164 E CA 2.182 58.748 56.400 0.276 0.000 0.804 164 E CB 0.668 30.572 29.700 0.340 0.000 0.745 164 E HN -0.213 8.232 8.360 0.327 0.110 0.458 165 G N -3.744 105.161 108.800 0.175 0.000 3.675 165 G HA2 -0.185 3.721 3.960 -0.090 0.000 0.206 165 G HA3 -0.185 3.523 3.960 -0.421 0.000 0.206 165 G C -0.474 174.443 174.900 0.029 0.000 1.086 165 G CA -0.381 44.651 45.100 -0.114 0.000 0.894 165 G HN -0.390 8.110 8.290 0.350 0.000 0.412 166 F N 3.663 123.678 119.950 0.108 0.000 2.563 166 F HA -0.102 4.468 4.527 0.072 0.000 0.363 166 F C 0.152 176.092 175.800 0.233 0.000 1.123 166 F CA 0.652 58.722 58.000 0.116 0.000 1.307 166 F CB 0.142 39.191 39.000 0.081 0.000 1.115 166 F HN -0.620 7.933 8.300 0.422 0.000 0.592 167 L N -3.658 117.786 121.223 0.368 0.000 2.375 167 L HA 0.415 5.122 4.340 0.613 0.000 0.268 167 L C 1.135 178.132 176.870 0.211 0.000 1.058 167 L CA -1.105 53.956 54.840 0.368 0.000 0.803 167 L CB 1.021 43.224 42.059 0.239 0.000 1.212 167 L HN -0.093 8.321 8.230 0.307 0.000 0.451 168 V N -2.555 117.431 119.914 0.120 0.000 2.277 168 V HA -0.474 3.545 4.120 -0.168 0.000 0.255 168 V C 1.324 177.414 176.094 -0.007 0.000 1.074 168 V CA 4.353 66.621 62.300 -0.052 0.000 1.058 168 V CB -1.261 30.514 31.823 -0.081 0.000 0.656 168 V HN 0.341 8.714 8.190 0.306 0.000 0.449 169 T N 1.807 116.385 114.554 0.039 0.000 2.580 169 T HA -0.440 3.920 4.350 0.017 0.000 0.265 169 T C 2.188 176.911 174.700 0.039 0.000 1.063 169 T CA 5.212 67.333 62.100 0.036 0.000 1.170 169 T CB -0.694 68.204 68.868 0.050 0.000 0.863 169 T HN -0.068 8.190 8.240 0.074 0.027 0.418 170 E N 1.058 121.306 120.200 0.080 0.000 2.072 170 E HA -0.283 4.110 4.350 0.072 0.000 0.191 170 E C 2.451 179.071 176.600 0.033 0.000 0.985 170 E CA 2.846 59.306 56.400 0.099 0.000 0.801 170 E CB -0.194 29.631 29.700 0.209 0.000 0.750 170 E HN -0.635 7.788 8.360 0.105 0.000 0.452 171 I N -0.059 120.518 120.570 0.011 0.000 2.151 171 I HA -0.599 3.435 4.170 -0.227 0.000 0.243 171 I C 1.778 177.831 176.117 -0.108 0.000 1.080 171 I CA 3.914 65.148 61.300 -0.109 0.000 1.339 171 I CB -0.603 37.333 38.000 -0.107 0.000 1.039 171 I HN 0.454 8.602 8.210 0.076 0.107 0.409 172 A N -0.526 122.251 122.820 -0.072 0.000 1.865 172 A HA -0.417 3.860 4.320 -0.071 0.000 0.217 172 A C 2.140 179.695 177.584 -0.049 0.000 1.191 172 A CA 3.436 55.438 52.037 -0.060 0.000 0.623 172 A CB -0.818 18.156 19.000 -0.044 0.000 0.826 172 A HN 0.018 8.135 8.150 -0.054 0.000 0.444 173 K N -2.336 118.045 120.400 -0.031 0.000 2.032 173 K HA -0.330 3.978 4.320 -0.021 0.000 0.209 173 K C 2.824 179.400 176.600 -0.040 0.000 1.048 173 K CA 2.446 58.720 56.287 -0.023 0.000 0.927 173 K CB -0.329 32.171 32.500 0.001 0.000 0.712 173 K HN -0.405 7.833 8.250 -0.019 0.000 0.441 174 K N 0.086 120.445 120.400 -0.069 0.000 1.991 174 K HA -0.198 4.076 4.320 -0.078 0.000 0.212 174 K C 2.084 178.617 176.600 -0.113 0.000 1.049 174 K CA 2.127 58.344 56.287 -0.116 0.000 0.932 174 K CB -0.511 31.841 32.500 -0.246 0.000 0.717 174 K HN -0.236 7.974 8.250 -0.067 0.000 0.441 175 L N -2.902 118.249 121.223 -0.121 0.000 2.633 175 L HA -0.142 4.144 4.340 -0.091 0.000 0.235 175 L C 0.258 177.091 176.870 -0.062 0.000 1.163 175 L CA 0.478 55.263 54.840 -0.092 0.000 0.859 175 L CB 0.069 42.069 42.059 -0.098 0.000 0.973 175 L HN -0.067 8.081 8.230 -0.137 0.000 0.451 176 N N -2.042 116.627 118.700 -0.052 0.000 2.753 176 N HA -0.388 4.333 4.740 -0.032 0.000 0.252 176 N C -1.458 174.032 175.510 -0.033 0.000 1.071 176 N CA 1.146 54.174 53.050 -0.036 0.000 0.690 176 N CB -1.015 37.453 38.487 -0.031 0.000 0.906 176 N HN -0.362 7.867 8.380 -0.058 0.116 0.552 177 R N -1.987 118.492 120.500 -0.034 0.000 2.762 177 R HA 0.252 4.576 4.340 -0.026 0.000 0.271 177 R C -2.393 173.890 176.300 -0.028 0.000 1.038 177 R CA -1.251 54.831 56.100 -0.031 0.000 0.906 177 R CB 1.676 31.953 30.300 -0.038 0.000 1.259 177 R HN 0.200 8.346 8.270 -0.038 0.101 0.457 178 S N -1.738 113.947 115.700 -0.026 0.000 2.601 178 S HA 0.175 4.634 4.470 -0.018 0.000 0.271 178 S C 1.639 176.222 174.600 -0.028 0.000 1.305 178 S CA -1.869 56.317 58.200 -0.022 0.000 1.022 178 S CB 1.397 64.587 63.200 -0.018 0.000 0.940 178 S HN 0.100 8.394 8.310 -0.026 0.000 0.525 179 I N 5.475 126.031 120.570 -0.023 0.000 2.423 179 I HA -0.314 3.833 4.170 -0.038 0.000 0.254 179 I C 1.133 177.232 176.117 -0.029 0.000 1.151 179 I CA 2.099 63.383 61.300 -0.026 0.000 1.421 179 I CB -0.256 37.737 38.000 -0.012 0.000 1.079 179 I HN 0.609 8.810 8.210 -0.016 0.000 0.431 180 K N -0.910 119.476 120.400 -0.023 0.000 1.991 180 K HA -0.320 3.987 4.320 -0.020 0.000 0.212 180 K C 1.970 178.552 176.600 -0.030 0.000 1.049 180 K CA 3.687 59.961 56.287 -0.023 0.000 0.932 180 K CB -0.860 31.630 32.500 -0.017 0.000 0.717 180 K HN -0.728 7.470 8.250 -0.020 0.040 0.441 181 T N 0.638 115.173 114.554 -0.032 0.000 2.788 181 T HA -0.257 4.073 4.350 -0.033 0.000 0.268 181 T C 2.001 176.670 174.700 -0.052 0.000 1.044 181 T CA 3.394 65.472 62.100 -0.037 0.000 1.139 181 T CB -0.393 68.455 68.868 -0.033 0.000 0.867 181 T HN -0.478 7.744 8.240 -0.030 0.000 0.454 182 I N 1.082 121.615 120.570 -0.063 0.000 2.163 182 I HA -0.456 3.656 4.170 -0.098 0.000 0.243 182 I C 1.350 177.407 176.117 -0.100 0.000 1.085 182 I CA 3.219 64.464 61.300 -0.092 0.000 1.347 182 I CB -0.921 37.017 38.000 -0.104 0.000 1.044 182 I HN -0.645 7.498 8.210 -0.053 0.034 0.408 183 S N -0.504 115.151 115.700 -0.074 0.000 2.345 183 S HA -0.342 4.079 4.470 -0.082 0.000 0.220 183 S C 2.247 176.818 174.600 -0.048 0.000 1.031 183 S CA 3.755 61.919 58.200 -0.060 0.000 0.996 183 S CB -0.285 62.895 63.200 -0.034 0.000 0.882 183 S HN 0.105 8.272 8.310 -0.060 0.106 0.445 184 S N 1.559 117.235 115.700 -0.039 0.000 2.372 184 S HA -0.486 3.968 4.470 -0.028 0.000 0.227 184 S C 2.036 176.611 174.600 -0.042 0.000 1.044 184 S CA 3.324 61.503 58.200 -0.034 0.000 1.050 184 S CB -0.249 62.934 63.200 -0.029 0.000 0.901 184 S HN -0.019 8.268 8.310 -0.038 0.000 0.447 185 Q N 0.833 120.601 119.800 -0.053 0.000 2.046 185 Q HA -0.273 4.039 4.340 -0.047 0.000 0.200 185 Q C 2.093 178.052 176.000 -0.069 0.000 0.975 185 Q CA 2.819 58.587 55.803 -0.059 0.000 0.836 185 Q CB -0.214 28.485 28.738 -0.064 0.000 0.896 185 Q HN -0.218 8.018 8.270 -0.056 0.000 0.428 186 K N -0.093 120.248 120.400 -0.098 0.000 2.097 186 K HA -0.295 3.970 4.320 -0.091 0.000 0.206 186 K C 2.375 178.948 176.600 -0.045 0.000 1.049 186 K CA 3.076 59.302 56.287 -0.101 0.000 0.933 186 K CB -0.813 31.560 32.500 -0.211 0.000 0.717 186 K HN 0.272 8.349 8.250 -0.109 0.107 0.442 187 K N -0.030 120.349 120.400 -0.036 0.000 2.097 187 K HA -0.267 4.049 4.320 -0.008 0.000 0.205 187 K C 2.477 179.062 176.600 -0.026 0.000 1.050 187 K CA 3.418 59.693 56.287 -0.020 0.000 0.938 187 K CB -0.234 32.257 32.500 -0.015 0.000 0.718 187 K HN 0.214 8.436 8.250 -0.047 0.000 0.442 188 S N 0.013 115.694 115.700 -0.032 0.000 2.359 188 S HA -0.338 4.114 4.470 -0.030 0.000 0.224 188 S C 1.901 176.474 174.600 -0.044 0.000 1.035 188 S CA 3.816 61.996 58.200 -0.034 0.000 1.018 188 S CB -0.349 62.831 63.200 -0.033 0.000 0.876 188 S HN 0.023 8.206 8.310 -0.035 0.107 0.448 189 A N 2.525 125.315 122.820 -0.049 0.000 1.877 189 A HA -0.217 4.189 4.320 -0.083 -0.136 0.216 189 A C 1.997 179.529 177.584 -0.087 0.000 1.186 189 A CA 2.796 54.791 52.037 -0.070 0.000 0.620 189 A CB -0.702 18.266 19.000 -0.052 0.000 0.822 189 A HN -0.071 8.051 8.150 -0.046 0.000 0.443 190 M N -0.261 119.310 119.600 -0.047 0.000 2.088 190 M HA -0.512 3.940 4.480 -0.046 0.000 0.256 190 M C 1.912 178.184 176.300 -0.047 0.000 1.071 190 M CA 4.006 59.285 55.300 -0.036 0.000 1.097 190 M CB 0.135 32.739 32.600 0.007 0.000 1.315 190 M HN 0.312 8.470 8.290 -0.029 0.114 0.406 191 M N -1.938 117.639 119.600 -0.037 0.000 2.132 191 M HA -0.261 4.203 4.480 -0.028 0.000 0.263 191 M C 2.079 178.352 176.300 -0.045 0.000 1.065 191 M CA 2.595 57.875 55.300 -0.034 0.000 1.122 191 M CB -0.585 32.001 32.600 -0.023 0.000 1.365 191 M HN 0.029 8.193 8.290 -0.032 0.107 0.411 192 K N -0.906 119.460 120.400 -0.057 0.000 2.057 192 K HA -0.255 4.039 4.320 -0.044 0.000 0.207 192 K C 1.871 178.415 176.600 -0.092 0.000 1.049 192 K CA 2.554 58.804 56.287 -0.063 0.000 0.931 192 K CB -0.098 32.366 32.500 -0.060 0.000 0.714 192 K HN -0.311 7.904 8.250 -0.058 0.000 0.440 193 L N -5.115 116.014 121.223 -0.156 0.000 2.217 193 L HA -0.161 4.054 4.340 -0.208 0.000 0.211 193 L C 0.266 177.062 176.870 -0.123 0.000 1.107 193 L CA 0.684 55.388 54.840 -0.227 0.000 0.783 193 L CB 0.567 42.331 42.059 -0.491 0.000 0.919 193 L HN -0.304 7.833 8.230 -0.155 0.000 0.442 194 G N -2.228 106.524 108.800 -0.080 0.000 2.414 194 G HA2 -0.229 3.714 3.960 -0.028 0.000 0.256 194 G HA3 -0.229 3.716 3.960 -0.025 0.000 0.256 194 G C -0.657 174.229 174.900 -0.023 0.000 1.128 194 G CA -0.302 44.776 45.100 -0.037 0.000 0.944 194 G HN -0.410 7.828 8.290 -0.088 0.000 0.500 195 V N -2.872 117.028 119.914 -0.024 0.000 2.914 195 V HA 0.447 4.570 4.120 0.006 0.000 0.314 195 V C -2.147 173.950 176.094 0.006 0.000 1.084 195 V CA -2.157 60.142 62.300 -0.003 0.000 0.963 195 V CB 2.395 34.220 31.823 0.004 0.000 1.025 195 V HN -0.421 7.746 8.190 -0.037 0.000 0.432 196 D N 2.040 122.447 120.400 0.012 0.000 2.963 196 D HA 0.120 4.770 4.640 0.016 0.000 0.361 196 D C -1.396 174.916 176.300 0.020 0.000 1.317 196 D CA -0.178 53.831 54.000 0.015 0.000 0.832 196 D CB 0.407 41.213 40.800 0.011 0.000 1.135 196 D HN 0.012 8.390 8.370 0.013 0.000 0.476 197 N N 0.012 118.729 118.700 0.028 0.000 3.217 197 N HA -0.081 4.678 4.740 0.032 0.000 0.236 197 N C -0.159 175.380 175.510 0.048 0.000 1.136 197 N CA -0.345 52.722 53.050 0.029 0.000 0.997 197 N CB 1.727 40.220 38.487 0.010 0.000 1.658 197 N HN -0.378 8.021 8.380 0.032 0.000 0.527 198 D N 2.008 122.444 120.400 0.060 0.000 2.123 198 D HA -0.297 4.476 4.640 0.222 0.000 0.196 198 D C 1.846 178.074 176.300 -0.121 0.000 0.992 198 D CA 2.592 56.627 54.000 0.059 0.000 0.833 198 D CB 0.093 40.944 40.800 0.085 0.000 0.954 198 D HN 0.361 8.759 8.370 0.047 0.000 0.455 199 I N -0.314 120.182 120.570 -0.124 0.000 2.264 199 I HA -0.500 3.548 4.170 -0.202 0.000 0.248 199 I C 2.011 178.089 176.117 -0.065 0.000 1.111 199 I CA 3.559 64.782 61.300 -0.129 0.000 1.382 199 I CB -0.182 37.763 38.000 -0.093 0.000 1.060 199 I HN -0.176 8.338 8.210 -0.072 -0.347 0.418 200 A N -0.928 121.883 122.820 -0.016 0.000 1.940 200 A HA -0.346 3.984 4.320 0.016 0.000 0.219 200 A C 2.068 179.698 177.584 0.077 0.000 1.176 200 A CA 3.306 55.358 52.037 0.024 0.000 0.631 200 A CB -0.954 18.064 19.000 0.029 0.000 0.814 200 A HN 0.222 8.331 8.150 -0.015 0.033 0.446 201 L N -2.103 119.176 121.223 0.094 0.000 2.012 201 L HA -0.436 4.033 4.340 0.216 0.000 0.210 201 L C 2.067 179.036 176.870 0.165 0.000 1.073 201 L CA 2.719 57.663 54.840 0.174 0.000 0.748 201 L CB -0.547 41.651 42.059 0.232 0.000 0.891 201 L HN -0.690 7.580 8.230 0.067 0.000 0.431 202 L N -2.856 118.387 121.223 0.033 0.000 2.012 202 L HA -0.466 3.873 4.340 -0.000 0.000 0.210 202 L C 2.416 179.251 176.870 -0.059 0.000 1.073 202 L CA 2.926 57.740 54.840 -0.044 0.000 0.748 202 L CB -1.068 40.888 42.059 -0.171 0.000 0.891 202 L HN -0.670 7.471 8.230 -0.021 0.076 0.431 203 N N -1.291 117.381 118.700 -0.048 0.000 2.018 203 N HA -0.459 4.231 4.740 -0.084 0.000 0.196 203 N C 1.292 176.780 175.510 -0.037 0.000 1.043 203 N CA 3.159 56.181 53.050 -0.046 0.000 0.856 203 N CB -0.226 38.245 38.487 -0.027 0.000 1.042 203 N HN -0.227 8.138 8.380 -0.024 0.000 0.423 204 Y N 1.339 121.616 120.300 -0.039 0.000 2.030 204 Y HA -0.509 4.016 4.550 -0.041 0.000 0.272 204 Y C 1.983 177.859 175.900 -0.040 0.000 1.185 204 Y CA 3.813 61.893 58.100 -0.033 0.000 1.120 204 Y CB -0.231 38.223 38.460 -0.011 0.000 0.955 204 Y HN 0.067 8.334 8.280 0.160 0.108 0.495 205 L N -2.927 118.147 121.223 -0.249 0.000 2.083 205 L HA -0.462 3.629 4.340 -0.415 0.000 0.209 205 L C 2.165 178.911 176.870 -0.207 0.000 1.083 205 L CA 3.293 57.994 54.840 -0.233 0.000 0.752 205 L CB -0.366 41.693 42.059 0.000 0.000 0.899 205 L HN -0.139 8.129 8.230 0.062 0.000 0.433 206 S N -1.182 114.423 115.700 -0.158 0.000 2.368 206 S HA -0.361 4.036 4.470 -0.123 0.000 0.225 206 S C 2.274 176.773 174.600 -0.169 0.000 1.030 206 S CA 3.502 61.616 58.200 -0.144 0.000 0.999 206 S CB -0.554 62.570 63.200 -0.127 0.000 0.844 206 S HN -0.388 7.844 8.310 -0.131 0.000 0.459 207 S N 2.216 117.796 115.700 -0.200 0.000 2.348 207 S HA -0.201 4.181 4.470 -0.146 0.000 0.221 207 S C 2.463 176.903 174.600 -0.267 0.000 1.033 207 S CA 3.104 61.184 58.200 -0.200 0.000 1.010 207 S CB 0.008 63.103 63.200 -0.176 0.000 0.891 207 S HN 0.151 8.233 8.310 -0.201 0.107 0.442 208 V N -3.444 116.233 119.914 -0.396 0.000 2.490 208 V HA -0.153 3.712 4.120 -0.425 0.000 0.250 208 V C -0.039 175.895 176.094 -0.268 0.000 1.061 208 V CA 1.608 63.665 62.300 -0.405 0.000 1.064 208 V CB 0.335 31.851 31.823 -0.513 0.000 0.670 208 V HN -0.190 7.700 8.190 -0.499 0.000 0.461 209 S N -2.892 112.675 115.700 -0.220 0.000 3.797 209 S HA -0.294 4.186 4.470 -0.123 -0.084 0.374 209 S C -0.146 174.390 174.600 -0.106 0.000 0.970 209 S CA 1.247 59.365 58.200 -0.137 0.000 1.177 209 S CB -1.636 61.502 63.200 -0.103 0.000 0.891 209 S HN -0.313 7.836 8.310 -0.269 0.000 0.491 210 M N -2.102 117.431 119.600 -0.112 0.000 2.132 210 M HA -0.200 4.247 4.480 -0.055 0.000 0.263 210 M C 0.710 176.996 176.300 -0.024 0.000 1.065 210 M CA 2.314 57.578 55.300 -0.059 0.000 1.122 210 M CB 0.707 33.281 32.600 -0.043 0.000 1.365 210 M HN -0.469 7.726 8.290 -0.159 0.000 0.411 211 T N -2.876 111.668 114.554 -0.017 0.000 2.909 211 T HA 0.355 4.713 4.350 0.013 0.000 0.289 211 T C -0.628 174.071 174.700 -0.001 0.000 1.005 211 T CA -2.785 59.318 62.100 0.006 0.000 1.084 211 T CB 0.807 69.691 68.868 0.028 0.000 0.975 211 T HN -0.409 7.810 8.240 -0.035 0.000 0.509 212 P HA -0.133 4.285 4.420 -0.004 0.000 0.223 212 P C -0.279 177.026 177.300 0.008 0.000 1.151 212 P CA 0.683 63.786 63.100 0.005 0.000 0.787 212 P CB 0.151 31.858 31.700 0.010 0.000 0.788 213 V N 0.725 120.651 119.914 0.021 0.000 2.416 213 V HA -0.192 3.944 4.120 0.026 0.000 0.267 213 V C -0.187 175.912 176.094 0.009 0.000 1.007 213 V CA -0.345 61.972 62.300 0.028 0.000 1.102 213 V CB 0.506 32.363 31.823 0.057 0.000 1.035 213 V HN -0.679 7.498 8.190 0.028 0.030 0.473 214 D N 9.203 129.602 120.400 -0.001 0.000 2.263 214 D HA -0.235 4.384 4.640 -0.035 0.000 0.208 214 D C 0.262 176.540 176.300 -0.037 0.000 0.971 214 D CA 1.260 55.247 54.000 -0.022 0.000 0.867 214 D CB 0.442 41.231 40.800 -0.018 0.000 0.929 214 D HN -0.083 8.290 8.370 0.004 0.000 0.492 215 K N 0.000 120.392 120.400 -0.013 0.000 2.780 215 K HA 0.000 4.354 4.320 0.057 0.000 0.191 215 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 215 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 215 K HN 0.000 8.216 8.250 0.021 0.047 0.543