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 1eoq_1_A DATA FIRST_RESID 154 DATA SEQUENCE MDIMQGPSES FVDFANRLIK AVEGSDLPPS ARAPVIIDCF RQKSQPDIQQ DATA SEQUENCE LIRTAPSTLT TPGEIIKYVL DRQKTAP 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 154 M HA 0.000 4.488 4.480 0.013 0.000 0.000 154 M C 0.000 176.314 176.300 0.023 0.000 0.000 154 M CA 0.000 55.306 55.300 0.010 0.000 0.000 154 M CB 0.000 32.602 32.600 0.003 0.000 0.000 155 D N 0.150 120.562 120.400 0.020 0.000 2.460 155 D HA 0.197 4.861 4.640 0.039 0.000 0.229 155 D C -0.524 175.811 176.300 0.058 0.000 1.170 155 D CA -0.119 53.902 54.000 0.034 0.000 0.827 155 D CB -0.098 40.715 40.800 0.022 0.000 0.973 155 D HN -0.037 8.337 8.370 0.008 0.000 0.496 156 I N 1.507 122.120 120.570 0.071 0.000 2.256 156 I HA -0.015 4.219 4.170 0.108 0.000 0.294 156 I C -1.359 174.959 176.117 0.335 0.000 1.127 156 I CA -0.186 61.192 61.300 0.131 0.000 1.247 156 I CB -0.517 37.486 38.000 0.004 0.000 1.460 156 I HN -0.468 7.674 8.210 0.053 0.099 0.511 157 M N 5.395 125.214 119.600 0.365 0.000 2.326 157 M HA 0.210 4.807 4.480 0.195 0.000 0.292 157 M C -1.241 175.162 176.300 0.172 0.000 1.081 157 M CA -1.305 54.137 55.300 0.236 0.000 0.919 157 M CB 3.260 35.916 32.600 0.093 0.000 1.634 157 M HN -0.413 8.049 8.290 0.287 0.000 0.451 158 Q N 5.011 124.669 119.800 -0.237 0.000 2.361 158 Q HA -0.173 4.329 4.340 0.079 -0.114 0.276 158 Q C 0.607 176.590 176.000 -0.029 0.000 1.022 158 Q CA 0.514 56.192 55.803 -0.208 0.000 0.898 158 Q CB 1.262 29.704 28.738 -0.493 0.000 1.246 158 Q HN -0.291 7.650 8.270 -0.548 0.000 0.410 159 G N 4.443 113.269 108.800 0.045 0.000 2.651 159 G HA2 0.208 4.189 3.960 0.035 0.000 0.260 159 G HA3 0.208 4.200 3.960 0.054 0.000 0.260 159 G C -0.578 174.330 174.900 0.013 0.000 1.216 159 G CA -1.509 43.613 45.100 0.038 0.000 0.913 159 G HN 0.199 8.854 8.290 0.095 -0.307 0.535 160 P HA -0.111 4.306 4.420 -0.005 0.000 0.215 160 P C 0.041 177.345 177.300 0.006 0.000 1.157 160 P CA 1.700 64.802 63.100 0.004 0.000 0.863 160 P CB 0.414 32.117 31.700 0.006 0.000 0.787 161 S N -3.958 111.752 115.700 0.016 0.000 2.661 161 S HA 0.067 4.545 4.470 0.013 0.000 0.245 161 S C -1.565 173.056 174.600 0.035 0.000 1.117 161 S CA -0.771 57.441 58.200 0.019 0.000 1.091 161 S CB -0.510 62.699 63.200 0.015 0.000 0.887 161 S HN -0.333 7.990 8.310 0.020 0.000 0.491 162 E N 1.071 121.299 120.200 0.048 0.000 2.283 162 E HA 0.076 4.468 4.350 0.069 0.000 0.278 162 E C -0.312 176.349 176.600 0.101 0.000 1.027 162 E CA -0.131 56.315 56.400 0.077 0.000 0.843 162 E CB 1.435 31.196 29.700 0.101 0.000 1.062 162 E HN -0.783 7.440 8.360 0.040 0.161 0.401 163 S N 4.879 120.645 115.700 0.111 0.000 2.600 163 S HA -0.014 4.531 4.470 0.124 0.000 0.265 163 S C 1.385 176.129 174.600 0.241 0.000 1.325 163 S CA -0.640 57.645 58.200 0.141 0.000 1.002 163 S CB 1.196 64.461 63.200 0.109 0.000 0.921 163 S HN 0.220 8.586 8.310 0.093 0.000 0.554 164 F N 3.498 123.488 119.950 0.067 0.000 2.069 164 F HA -0.214 4.398 4.527 0.142 0.000 0.298 164 F C 1.285 177.181 175.800 0.160 0.000 1.113 164 F CA 2.365 60.428 58.000 0.106 0.000 1.214 164 F CB -0.215 38.806 39.000 0.035 0.000 0.978 164 F HN 0.565 9.052 8.300 0.312 0.000 0.474 165 V N -1.281 118.680 119.914 0.079 0.000 2.688 165 V HA -0.503 3.515 4.120 -0.169 0.000 0.256 165 V C 1.534 177.619 176.094 -0.015 0.000 1.084 165 V CA 3.202 65.477 62.300 -0.042 0.000 1.103 165 V CB -0.105 31.726 31.823 0.014 0.000 0.688 165 V HN -0.115 8.188 8.190 0.190 0.000 0.480 166 D N -0.036 120.402 120.400 0.065 0.000 2.091 166 D HA -0.249 4.412 4.640 0.035 0.000 0.199 166 D C 2.092 178.447 176.300 0.091 0.000 0.980 166 D CA 3.068 57.114 54.000 0.076 0.000 0.831 166 D CB -0.150 40.716 40.800 0.111 0.000 0.987 166 D HN -0.780 7.489 8.370 0.112 0.168 0.460 167 F N 1.088 121.049 119.950 0.017 0.000 2.051 167 F HA -0.400 4.137 4.527 0.016 0.000 0.296 167 F C 0.880 176.652 175.800 -0.048 0.000 1.122 167 F CA 3.176 61.191 58.000 0.025 0.000 1.201 167 F CB -0.003 39.084 39.000 0.145 0.000 0.978 167 F HN -0.816 7.678 8.300 0.323 0.000 0.472 168 A N -2.109 120.664 122.820 -0.078 0.000 2.032 168 A HA -0.451 3.710 4.320 -0.266 0.000 0.221 168 A C 1.889 179.330 177.584 -0.239 0.000 1.165 168 A CA 3.462 55.379 52.037 -0.200 0.000 0.645 168 A CB -1.338 17.536 19.000 -0.210 0.000 0.807 168 A HN 0.022 8.184 8.150 0.019 0.000 0.453 169 N N -3.524 115.064 118.700 -0.186 0.000 2.250 169 N HA -0.217 4.445 4.740 -0.129 0.000 0.181 169 N C 2.415 177.813 175.510 -0.186 0.000 1.017 169 N CA 3.430 56.392 53.050 -0.147 0.000 0.866 169 N CB 0.020 38.454 38.487 -0.089 0.000 0.985 169 N HN -0.515 7.738 8.380 -0.146 0.040 0.429 170 R N 0.154 120.504 120.500 -0.250 0.000 2.090 170 R HA -0.229 4.005 4.340 -0.177 0.000 0.228 170 R C 2.445 178.532 176.300 -0.354 0.000 1.110 170 R CA 2.886 58.826 56.100 -0.266 0.000 0.973 170 R CB -0.043 30.097 30.300 -0.266 0.000 0.869 170 R HN -0.349 7.667 8.270 -0.258 0.099 0.440 171 L N 0.837 121.737 121.223 -0.538 0.000 1.961 171 L HA -0.276 3.773 4.340 -0.485 0.000 0.209 171 L C 1.200 177.886 176.870 -0.305 0.000 1.075 171 L CA 2.859 57.388 54.840 -0.520 0.000 0.749 171 L CB -0.157 41.461 42.059 -0.735 0.000 0.890 171 L HN 0.228 7.989 8.230 -0.634 0.089 0.433 172 I N -1.991 118.427 120.570 -0.254 0.000 2.113 172 I HA -0.641 3.445 4.170 -0.140 0.000 0.242 172 I C 2.094 178.136 176.117 -0.126 0.000 1.064 172 I CA 3.293 64.500 61.300 -0.155 0.000 1.320 172 I CB -1.776 36.155 38.000 -0.114 0.000 1.028 172 I HN 0.357 8.286 8.210 -0.288 0.108 0.406 173 K N -1.520 118.803 120.400 -0.128 0.000 2.057 173 K HA -0.316 3.957 4.320 -0.078 0.000 0.207 173 K C 2.435 178.976 176.600 -0.098 0.000 1.049 173 K CA 3.203 59.432 56.287 -0.098 0.000 0.931 173 K CB -0.620 31.825 32.500 -0.092 0.000 0.714 173 K HN -0.335 7.826 8.250 -0.148 0.000 0.440 174 A N -0.843 121.900 122.820 -0.128 0.000 1.930 174 A HA -0.158 4.107 4.320 -0.091 0.000 0.217 174 A C 2.154 179.679 177.584 -0.098 0.000 1.175 174 A CA 2.725 54.693 52.037 -0.115 0.000 0.627 174 A CB -0.725 18.187 19.000 -0.146 0.000 0.815 174 A HN -0.448 7.413 8.150 -0.164 0.190 0.443 175 V N -2.209 117.639 119.914 -0.111 0.000 2.379 175 V HA -0.594 3.478 4.120 -0.079 0.000 0.245 175 V C 2.641 178.698 176.094 -0.063 0.000 1.044 175 V CA 4.127 66.375 62.300 -0.087 0.000 1.036 175 V CB -0.057 31.709 31.823 -0.096 0.000 0.664 175 V HN 0.249 8.159 8.190 -0.137 0.198 0.453 176 E N -0.618 119.545 120.200 -0.062 0.000 2.110 176 E HA -0.318 4.008 4.350 -0.040 0.000 0.193 176 E C 1.693 178.269 176.600 -0.040 0.000 0.988 176 E CA 2.624 58.996 56.400 -0.046 0.000 0.804 176 E CB -0.268 29.405 29.700 -0.045 0.000 0.745 176 E HN 0.262 8.472 8.360 -0.075 0.105 0.458 177 G N -2.548 106.225 108.800 -0.046 0.000 2.509 177 G HA2 -0.130 3.810 3.960 -0.034 0.000 0.218 177 G HA3 -0.130 3.805 3.960 -0.042 0.000 0.218 177 G C -0.217 174.663 174.900 -0.034 0.000 1.124 177 G CA 0.028 45.104 45.100 -0.039 0.000 0.776 177 G HN -0.477 7.763 8.290 -0.056 0.017 0.547 178 S N -0.918 114.759 115.700 -0.037 0.000 2.686 178 S HA 0.116 4.569 4.470 -0.028 0.000 0.270 178 S C -0.629 173.956 174.600 -0.025 0.000 1.194 178 S CA -0.560 57.621 58.200 -0.031 0.000 0.990 178 S CB 1.514 64.693 63.200 -0.035 0.000 1.029 178 S HN -0.648 7.446 8.310 -0.043 0.190 0.560 179 D N 0.542 120.930 120.400 -0.021 0.000 2.325 179 D HA 0.060 4.691 4.640 -0.016 0.000 0.234 179 D C -0.217 176.073 176.300 -0.015 0.000 1.122 179 D CA -0.248 53.742 54.000 -0.016 0.000 0.850 179 D CB -0.195 40.597 40.800 -0.013 0.000 0.921 179 D HN 0.121 8.479 8.370 -0.021 0.000 0.513 180 L N 1.232 122.444 121.223 -0.019 0.000 2.410 180 L HA 0.066 4.398 4.340 -0.014 0.000 0.273 180 L C -1.777 175.084 176.870 -0.014 0.000 1.152 180 L CA -1.445 53.385 54.840 -0.017 0.000 0.855 180 L CB -0.470 41.576 42.059 -0.022 0.000 1.129 180 L HN -0.354 7.761 8.230 -0.023 0.101 0.463 181 P HA 0.252 4.667 4.420 -0.008 0.000 0.272 181 P C -1.562 175.734 177.300 -0.006 0.000 1.230 181 P CA -1.647 61.449 63.100 -0.007 0.000 0.788 181 P CB -0.089 31.608 31.700 -0.004 0.000 0.949 182 P HA -0.266 4.151 4.420 -0.005 0.000 0.215 182 P C 1.480 178.780 177.300 0.000 0.000 1.157 182 P CA 2.802 65.900 63.100 -0.003 0.000 0.874 182 P CB 0.168 31.867 31.700 -0.002 0.000 0.790 183 S N -3.390 112.311 115.700 0.002 0.000 2.447 183 S HA -0.169 4.306 4.470 0.007 0.000 0.233 183 S C 0.635 175.238 174.600 0.006 0.000 1.006 183 S CA 2.371 60.574 58.200 0.005 0.000 0.957 183 S CB -0.430 62.773 63.200 0.005 0.000 0.773 183 S HN 0.187 8.497 8.310 0.001 0.000 0.507 184 A N -0.178 122.644 122.820 0.003 0.000 2.348 184 A HA 0.138 4.462 4.320 0.007 0.000 0.224 184 A C 1.112 178.696 177.584 -0.000 0.000 1.227 184 A CA 0.564 52.603 52.037 0.003 0.000 0.885 184 A CB 0.555 19.555 19.000 -0.000 0.000 0.933 184 A HN -0.504 7.493 8.150 0.000 0.153 0.506 185 R N -0.515 119.983 120.500 -0.003 0.000 2.073 185 R HA -0.369 3.960 4.340 -0.018 0.000 0.234 185 R C 1.719 178.018 176.300 -0.002 0.000 1.134 185 R CA 3.474 59.569 56.100 -0.010 0.000 0.952 185 R CB -0.277 30.015 30.300 -0.012 0.000 0.850 185 R HN -0.241 7.862 8.270 -0.001 0.167 0.433 186 A N -0.920 121.908 122.820 0.014 0.000 1.841 186 A HA -0.044 4.302 4.320 0.043 0.000 0.216 186 A C -1.046 176.564 177.584 0.043 0.000 1.199 186 A CA 4.201 56.260 52.037 0.036 0.000 0.621 186 A CB -2.684 16.342 19.000 0.044 0.000 0.835 186 A HN 0.052 8.210 8.150 0.013 0.000 0.445 187 P HA -0.274 4.177 4.420 0.051 0.000 0.218 187 P C 1.165 178.485 177.300 0.033 0.000 1.147 187 P CA 3.126 66.249 63.100 0.038 0.000 0.827 187 P CB -0.746 30.969 31.700 0.025 0.000 0.778 188 V N -2.548 117.373 119.914 0.012 0.000 2.283 188 V HA -0.347 3.773 4.120 -0.001 0.000 0.243 188 V C 2.073 178.153 176.094 -0.024 0.000 1.039 188 V CA 3.903 66.198 62.300 -0.008 0.000 1.016 188 V CB -0.342 31.463 31.823 -0.029 0.000 0.650 188 V HN -0.844 7.210 8.190 0.008 0.141 0.449 189 I N -0.464 120.082 120.570 -0.039 0.000 2.286 189 I HA -0.490 3.533 4.170 -0.244 0.000 0.248 189 I C 1.950 178.095 176.117 0.047 0.000 1.115 189 I CA 3.980 65.213 61.300 -0.112 0.000 1.392 189 I CB -0.304 37.641 38.000 -0.091 0.000 1.065 189 I HN -0.746 7.451 8.210 -0.023 0.000 0.418 190 I N 0.335 120.999 120.570 0.157 0.000 2.076 190 I HA -0.594 3.811 4.170 0.393 0.000 0.237 190 I C 1.870 178.117 176.117 0.216 0.000 1.059 190 I CA 3.079 64.525 61.300 0.243 0.000 1.317 190 I CB -1.731 36.358 38.000 0.149 0.000 1.037 190 I HN 0.302 8.561 8.210 0.105 0.014 0.398 191 D N -0.954 119.518 120.400 0.121 0.000 2.178 191 D HA -0.244 4.462 4.640 0.111 0.000 0.201 191 D C 2.731 179.094 176.300 0.105 0.000 0.980 191 D CA 3.250 57.310 54.000 0.100 0.000 0.842 191 D CB -0.255 40.581 40.800 0.059 0.000 0.948 191 D HN -0.533 7.891 8.370 0.090 0.000 0.472 192 C N -0.520 118.816 119.300 0.062 0.000 2.432 192 C HA -0.386 4.103 4.460 0.048 0.000 0.277 192 C C 2.035 177.103 174.990 0.131 0.000 1.249 192 C CA 4.259 63.296 59.018 0.031 0.000 1.725 192 C CB -1.103 26.573 27.740 -0.108 0.000 2.028 192 C HN -0.076 8.079 8.230 0.035 0.096 0.477 193 F N -0.564 119.512 119.950 0.210 0.000 2.046 193 F HA -0.363 4.349 4.527 0.308 0.000 0.297 193 F C 2.771 178.642 175.800 0.118 0.000 1.123 193 F CA 4.114 62.250 58.000 0.226 0.000 1.199 193 F CB -0.913 38.236 39.000 0.248 0.000 0.972 193 F HN 0.065 8.461 8.300 0.159 0.000 0.474 194 R N -3.414 117.273 120.500 0.312 0.000 2.316 194 R HA -0.320 4.111 4.340 0.152 0.000 0.232 194 R C 0.794 177.164 176.300 0.116 0.000 1.137 194 R CA 2.752 58.954 56.100 0.171 0.000 1.012 194 R CB -0.089 30.290 30.300 0.131 0.000 0.859 194 R HN -0.442 8.037 8.270 0.349 0.000 0.474 195 Q N -5.681 114.192 119.800 0.121 0.000 2.185 195 Q HA 0.084 4.460 4.340 0.060 0.000 0.234 195 Q C 0.528 176.569 176.000 0.069 0.000 0.819 195 Q CA 0.877 56.726 55.803 0.078 0.000 0.961 195 Q CB 1.626 30.404 28.738 0.066 0.000 1.140 195 Q HN -0.350 7.815 8.270 0.158 0.200 0.492 196 K N -2.016 118.439 120.400 0.090 0.000 2.450 196 K HA 0.285 4.624 4.320 0.032 0.000 0.206 196 K C -0.441 176.048 176.600 -0.184 0.000 1.148 196 K CA -0.647 55.666 56.287 0.043 0.000 1.014 196 K CB 2.309 34.960 32.500 0.252 0.000 0.966 196 K HN 0.231 8.443 8.250 0.140 0.122 0.566 197 S N 0.464 116.109 115.700 -0.092 0.000 2.603 197 S HA 0.013 4.279 4.470 -0.485 -0.087 0.268 197 S C 0.148 174.675 174.600 -0.122 0.000 1.317 197 S CA 1.132 59.231 58.200 -0.168 0.000 1.012 197 S CB 0.940 64.197 63.200 0.095 0.000 0.926 197 S HN -0.083 8.169 8.310 0.071 0.101 0.539 198 Q N 1.250 120.971 119.800 -0.132 0.000 2.584 198 Q HA 0.051 4.343 4.340 -0.081 0.000 0.235 198 Q C -0.564 175.403 176.000 -0.056 0.000 1.079 198 Q CA 0.407 56.159 55.803 -0.085 0.000 0.977 198 Q CB -0.321 28.372 28.738 -0.074 0.000 1.293 198 Q HN 0.615 9.240 8.270 -0.159 -0.449 0.553 199 P HA -0.123 4.283 4.420 -0.024 0.000 0.220 199 P C 0.758 178.033 177.300 -0.041 0.000 1.148 199 P CA 2.698 65.779 63.100 -0.032 0.000 0.803 199 P CB -0.002 31.683 31.700 -0.025 0.000 0.782 200 D N -2.397 117.971 120.400 -0.054 0.000 2.117 200 D HA -0.192 4.412 4.640 -0.059 0.000 0.198 200 D C 1.744 177.985 176.300 -0.098 0.000 0.982 200 D CA 3.610 57.569 54.000 -0.070 0.000 0.828 200 D CB -0.076 40.680 40.800 -0.074 0.000 0.967 200 D HN 0.289 8.595 8.370 -0.054 0.032 0.464 201 I N -0.624 119.878 120.570 -0.114 0.000 2.429 201 I HA -0.119 3.922 4.170 -0.216 0.000 0.247 201 I C 1.818 177.881 176.117 -0.090 0.000 1.099 201 I CA 1.351 62.552 61.300 -0.164 0.000 1.422 201 I CB -0.622 37.246 38.000 -0.220 0.000 1.112 201 I HN -0.975 7.177 8.210 -0.096 0.000 0.430 202 Q N 0.320 120.095 119.800 -0.040 0.000 2.197 202 Q HA -0.542 3.819 4.340 0.035 0.000 0.207 202 Q C 2.553 178.558 176.000 0.008 0.000 0.984 202 Q CA 3.906 59.713 55.803 0.006 0.000 0.869 202 Q CB -0.202 28.543 28.738 0.012 0.000 0.906 202 Q HN 0.576 8.713 8.270 -0.048 0.104 0.426 203 Q N -1.445 118.350 119.800 -0.009 0.000 2.119 203 Q HA -0.241 4.103 4.340 0.007 0.000 0.201 203 Q C 2.618 178.630 176.000 0.019 0.000 0.972 203 Q CA 3.136 58.938 55.803 -0.000 0.000 0.847 203 Q CB -0.228 28.502 28.738 -0.013 0.000 0.903 203 Q HN -0.516 7.717 8.270 -0.026 0.022 0.433 204 L N -1.205 120.028 121.223 0.017 0.000 2.044 204 L HA -0.302 4.099 4.340 0.101 0.000 0.205 204 L C 2.524 179.509 176.870 0.192 0.000 1.075 204 L CA 2.742 57.638 54.840 0.092 0.000 0.747 204 L CB 0.152 42.204 42.059 -0.011 0.000 0.903 204 L HN -0.589 7.535 8.230 -0.022 0.092 0.435 205 I N -3.698 116.951 120.570 0.131 0.000 2.315 205 I HA -0.531 3.729 4.170 0.151 0.000 0.248 205 I C 1.671 177.819 176.117 0.052 0.000 1.117 205 I CA 3.042 64.409 61.300 0.111 0.000 1.404 205 I CB -0.048 38.001 38.000 0.081 0.000 1.071 205 I HN -0.216 8.030 8.210 0.060 0.000 0.419 206 R N -2.097 118.431 120.500 0.046 0.000 2.097 206 R HA -0.246 4.114 4.340 0.033 0.000 0.236 206 R C 1.740 178.049 176.300 0.014 0.000 1.135 206 R CA 2.684 58.802 56.100 0.030 0.000 0.934 206 R CB 0.357 30.673 30.300 0.026 0.000 0.846 206 R HN 0.024 8.198 8.270 0.048 0.124 0.431 207 T N -3.614 110.949 114.554 0.015 0.000 3.134 207 T HA 0.023 4.369 4.350 -0.007 0.000 0.260 207 T C -0.218 174.473 174.700 -0.016 0.000 1.027 207 T CA -1.187 60.913 62.100 0.001 0.000 0.913 207 T CB 0.456 69.328 68.868 0.007 0.000 1.046 207 T HN -0.607 7.650 8.240 0.028 0.000 0.553 208 A N 2.164 124.966 122.820 -0.030 0.000 2.524 208 A HA -0.003 4.282 4.320 -0.058 0.000 0.250 208 A C -1.827 175.631 177.584 -0.211 0.000 1.078 208 A CA -0.944 51.006 52.037 -0.145 0.000 0.761 208 A CB -0.770 18.044 19.000 -0.311 0.000 1.012 208 A HN -0.527 7.425 8.150 -0.004 0.196 0.500 209 P HA -0.017 4.339 4.420 -0.106 0.000 0.312 209 P C -0.756 176.423 177.300 -0.201 0.000 1.307 209 P CA -0.786 62.224 63.100 -0.150 0.000 0.738 209 P CB 0.446 32.089 31.700 -0.095 0.000 1.422 210 S N -2.130 113.491 115.700 -0.132 0.000 3.568 210 S HA -0.246 4.177 4.470 -0.078 0.000 0.835 210 S C 0.264 174.798 174.600 -0.110 0.000 1.288 210 S CA 0.872 59.002 58.200 -0.117 0.000 0.971 210 S CB 0.262 63.375 63.200 -0.146 0.000 0.503 210 S HN 0.238 8.492 8.310 -0.095 0.000 0.380 211 T N 1.418 115.929 114.554 -0.072 0.000 3.474 211 T HA -0.029 4.291 4.350 -0.049 0.000 0.270 211 T C -0.518 174.150 174.700 -0.053 0.000 1.079 211 T CA 0.477 62.546 62.100 -0.051 0.000 1.110 211 T CB -0.552 68.299 68.868 -0.028 0.000 1.087 211 T HN 0.406 8.610 8.240 -0.060 0.000 0.784 212 L N 7.416 128.594 121.223 -0.075 0.000 2.389 212 L HA 0.177 4.491 4.340 -0.043 0.000 0.265 212 L C -0.547 176.319 176.870 -0.007 0.000 1.167 212 L CA -0.479 54.325 54.840 -0.060 0.000 1.045 212 L CB -1.147 40.836 42.059 -0.127 0.000 1.351 212 L HN -0.244 7.899 8.230 -0.091 0.033 0.419 213 T N -0.701 113.860 114.554 0.011 0.000 3.182 213 T HA 0.188 4.560 4.350 0.037 0.000 0.277 213 T C -0.668 174.061 174.700 0.047 0.000 1.013 213 T CA -1.066 61.052 62.100 0.029 0.000 0.900 213 T CB 0.935 69.813 68.868 0.017 0.000 1.098 213 T HN -0.532 7.679 8.240 0.005 0.032 0.543 214 T N -3.584 111.005 114.554 0.059 0.000 2.816 214 T HA 0.397 4.793 4.350 0.076 0.000 0.299 214 T C -1.738 173.025 174.700 0.104 0.000 1.230 214 T CA -3.166 58.977 62.100 0.073 0.000 1.007 214 T CB 2.291 71.190 68.868 0.052 0.000 1.289 214 T HN -1.001 7.209 8.240 0.052 0.062 0.508 215 P HA 0.010 4.556 4.420 0.211 0.000 0.217 215 P C 1.331 178.704 177.300 0.121 0.000 1.154 215 P CA 1.778 64.971 63.100 0.154 0.000 0.841 215 P CB 0.247 32.032 31.700 0.142 0.000 0.788 216 G N -3.470 105.382 108.800 0.088 0.000 2.499 216 G HA2 -0.216 3.788 3.960 0.073 0.000 0.221 216 G HA3 -0.216 3.779 3.960 0.058 0.000 0.221 216 G C 0.905 175.850 174.900 0.076 0.000 1.109 216 G CA 1.798 46.942 45.100 0.072 0.000 0.749 216 G HN 0.372 8.709 8.290 0.079 0.000 0.568 217 E N -0.321 119.927 120.200 0.080 0.000 2.201 217 E HA 0.067 4.461 4.350 0.073 0.000 0.193 217 E C 2.008 178.679 176.600 0.119 0.000 0.957 217 E CA 1.308 57.754 56.400 0.077 0.000 0.858 217 E CB 0.571 30.297 29.700 0.043 0.000 0.816 217 E HN -0.738 7.503 8.360 0.082 0.168 0.475 218 I N 1.341 121.985 120.570 0.124 0.000 2.142 218 I HA -0.482 3.802 4.170 0.191 0.000 0.240 218 I C 2.016 178.215 176.117 0.136 0.000 1.078 218 I CA 4.461 65.844 61.300 0.138 0.000 1.343 218 I CB -0.059 37.995 38.000 0.090 0.000 1.046 218 I HN -0.566 7.638 8.210 0.115 0.075 0.405 219 I N -1.192 119.482 120.570 0.174 0.000 2.226 219 I HA -0.551 3.830 4.170 0.353 0.000 0.245 219 I C 1.697 177.885 176.117 0.118 0.000 1.100 219 I CA 4.752 66.184 61.300 0.220 0.000 1.374 219 I CB -0.655 37.469 38.000 0.207 0.000 1.057 219 I HN 0.010 8.320 8.210 0.165 0.000 0.413 220 K N -0.523 119.940 120.400 0.107 0.000 2.097 220 K HA -0.371 3.987 4.320 0.063 0.000 0.206 220 K C 2.427 179.079 176.600 0.087 0.000 1.049 220 K CA 3.505 59.842 56.287 0.083 0.000 0.933 220 K CB -0.355 32.195 32.500 0.083 0.000 0.717 220 K HN -0.443 7.870 8.250 0.116 0.007 0.442 221 Y N 0.839 121.124 120.300 -0.026 0.000 2.263 221 Y HA -0.258 4.266 4.550 -0.044 0.000 0.292 221 Y C 1.766 177.604 175.900 -0.104 0.000 1.130 221 Y CA 2.283 60.348 58.100 -0.058 0.000 1.179 221 Y CB 0.089 38.513 38.460 -0.061 0.000 0.998 221 Y HN 0.155 8.331 8.280 0.203 0.226 0.532 222 V N -0.238 119.496 119.914 -0.299 0.000 2.295 222 V HA -0.522 3.205 4.120 -0.655 0.000 0.246 222 V C 2.229 178.128 176.094 -0.324 0.000 1.049 222 V CA 4.695 66.710 62.300 -0.476 0.000 1.024 222 V CB -0.534 30.923 31.823 -0.610 0.000 0.648 222 V HN 0.748 8.676 8.190 -0.096 0.204 0.447 223 L N -2.415 118.715 121.223 -0.155 0.000 2.179 223 L HA -0.321 3.962 4.340 -0.095 0.000 0.208 223 L C 1.032 177.841 176.870 -0.102 0.000 1.096 223 L CA 2.471 57.257 54.840 -0.090 0.000 0.779 223 L CB -0.437 41.614 42.059 -0.012 0.000 0.922 223 L HN 0.191 8.366 8.230 -0.091 0.000 0.443 224 D N -2.762 117.574 120.400 -0.107 0.000 2.178 224 D HA -0.180 4.435 4.640 -0.042 0.000 0.202 224 D C 2.155 178.376 176.300 -0.132 0.000 0.974 224 D CA 2.384 56.340 54.000 -0.074 0.000 0.841 224 D CB 0.349 41.154 40.800 0.007 0.000 0.953 224 D HN -0.290 7.812 8.370 -0.104 0.206 0.478 225 R N -2.920 117.415 120.500 -0.274 0.000 2.173 225 R HA 0.027 4.250 4.340 -0.194 0.000 0.208 225 R C 1.388 177.566 176.300 -0.203 0.000 1.035 225 R CA 0.754 56.683 56.100 -0.286 0.000 1.004 225 R CB 0.340 30.328 30.300 -0.519 0.000 0.917 225 R HN -0.316 7.620 8.270 -0.367 0.114 0.462 226 Q N -2.283 117.399 119.800 -0.196 0.000 2.466 226 Q HA -0.055 4.204 4.340 -0.135 0.000 0.210 226 Q C -0.046 175.903 176.000 -0.087 0.000 0.961 226 Q CA 0.446 56.167 55.803 -0.137 0.000 0.953 226 Q CB 0.230 28.889 28.738 -0.131 0.000 1.011 226 Q HN -0.488 7.447 8.270 -0.226 0.199 0.516 227 K N -0.072 120.280 120.400 -0.080 0.000 2.199 227 K HA -0.106 4.189 4.320 -0.041 0.000 0.226 227 K C 0.050 176.625 176.600 -0.042 0.000 1.237 227 K CA 0.272 56.529 56.287 -0.050 0.000 1.170 227 K CB -1.359 31.117 32.500 -0.040 0.000 1.418 227 K HN -0.631 7.452 8.250 -0.099 0.107 0.255 228 T N 1.421 115.951 114.554 -0.039 0.000 3.312 228 T HA -0.023 4.307 4.350 -0.033 0.000 0.251 228 T C -0.092 174.594 174.700 -0.022 0.000 1.012 228 T CA -0.505 61.575 62.100 -0.032 0.000 0.925 228 T CB -0.022 68.826 68.868 -0.034 0.000 1.049 228 T HN 0.102 8.269 8.240 -0.041 0.048 0.583 229 A N 2.377 125.185 122.820 -0.019 0.000 2.438 229 A HA 0.178 4.491 4.320 -0.012 0.000 0.280 229 A C -1.804 175.773 177.584 -0.012 0.000 1.160 229 A CA -1.266 50.763 52.037 -0.013 0.000 0.821 229 A CB -0.143 18.850 19.000 -0.011 0.000 1.101 229 A HN -0.076 7.950 8.150 -0.022 0.110 0.515 230 P HA 0.000 4.414 4.420 -0.010 0.000 0.000 230 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 230 P CB 0.000 31.695 31.700 -0.009 0.000 0.000