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 2z5i_1_D DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDM 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 233 G HA2 0.000 nan 3.960 nan 0.000 0.244 233 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 233 G C 0.000 174.903 174.900 0.004 0.000 0.946 233 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 234 E N 0.269 120.477 120.200 0.014 0.000 2.107 234 E HA 0.116 4.460 4.350 -0.010 0.000 0.191 234 E C 2.459 179.082 176.600 0.039 0.000 0.982 234 E CA 0.497 56.914 56.400 0.029 0.000 0.809 234 E CB -0.015 29.702 29.700 0.028 0.000 0.756 234 E HN 0.360 nan 8.360 nan 0.000 0.459 235 L N 0.998 122.238 121.223 0.029 0.000 2.079 235 L HA -0.199 4.135 4.340 -0.010 0.000 0.210 235 L C 2.623 179.513 176.870 0.033 0.000 1.081 235 L CA 0.887 55.746 54.840 0.031 0.000 0.752 235 L CB -0.284 41.788 42.059 0.021 0.000 0.896 235 L HN 0.343 nan 8.230 nan 0.000 0.433 236 L N -1.203 120.034 121.223 0.022 0.000 2.156 236 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 236 L C 2.566 179.449 176.870 0.023 0.000 1.095 236 L CA 1.070 55.922 54.840 0.019 0.000 0.770 236 L CB -0.050 42.010 42.059 0.002 0.000 0.914 236 L HN 0.259 nan 8.230 nan 0.000 0.439 237 S N -0.298 115.410 115.700 0.014 0.000 2.383 237 S HA -0.162 4.302 4.470 -0.010 0.000 0.227 237 S C 1.829 176.475 174.600 0.077 0.000 1.026 237 S CA 1.000 59.197 58.200 -0.005 0.000 0.981 237 S CB 0.004 63.226 63.200 0.037 0.000 0.818 237 S HN 0.351 nan 8.310 nan 0.000 0.472 238 K N 1.323 121.799 120.400 0.127 0.000 2.057 238 K HA -0.105 4.209 4.320 -0.010 0.000 0.207 238 K C 2.082 178.747 176.600 0.108 0.000 1.049 238 K CA 1.425 57.807 56.287 0.159 0.000 0.931 238 K CB -0.220 32.341 32.500 0.103 0.000 0.714 238 K HN 0.249 nan 8.250 nan 0.000 0.440 239 N N 0.206 118.946 118.700 0.067 0.000 2.084 239 N HA -0.234 4.500 4.740 -0.010 0.000 0.190 239 N C 1.734 177.260 175.510 0.027 0.000 1.030 239 N CA 1.288 54.364 53.050 0.042 0.000 0.849 239 N CB -0.228 38.281 38.487 0.036 0.000 1.012 239 N HN 0.220 nan 8.380 nan 0.000 0.423 240 Y N 0.489 120.717 120.300 -0.119 0.000 2.081 240 Y HA -0.322 4.222 4.550 -0.009 0.000 0.280 240 Y C 2.324 178.114 175.900 -0.182 0.000 1.163 240 Y CA 2.212 60.195 58.100 -0.195 0.000 1.135 240 Y CB -0.414 37.848 38.460 -0.330 0.000 0.970 240 Y HN 0.339 nan 8.280 nan 0.000 0.498 241 H N -0.298 118.819 119.070 0.078 0.000 2.389 241 H HA -0.122 4.428 4.556 -0.010 0.000 0.299 241 H C 2.432 177.720 175.328 -0.066 0.000 1.081 241 H CA 1.768 57.810 56.048 -0.009 0.000 1.345 241 H CB -0.540 29.267 29.762 0.075 0.000 1.393 241 H HN 0.407 nan 8.280 nan 0.000 0.520 242 L N 0.687 121.948 121.223 0.064 0.000 2.046 242 L HA -0.142 4.192 4.340 -0.010 0.000 0.208 242 L C 2.596 179.444 176.870 -0.036 0.000 1.077 242 L CA 1.043 55.893 54.840 0.018 0.000 0.747 242 L CB -0.187 41.886 42.059 0.023 0.000 0.896 242 L HN 0.151 nan 8.230 nan 0.000 0.432 243 E N 0.136 120.287 120.200 -0.081 0.000 2.110 243 E HA -0.179 4.165 4.350 -0.010 0.000 0.193 243 E C 1.914 178.429 176.600 -0.141 0.000 0.988 243 E CA 0.994 57.328 56.400 -0.110 0.000 0.804 243 E CB -0.310 29.310 29.700 -0.134 0.000 0.745 243 E HN 0.510 nan 8.360 nan 0.000 0.458 244 N N 0.991 119.564 118.700 -0.212 0.000 2.188 244 N HA -0.156 4.578 4.740 -0.010 0.000 0.184 244 N C 1.832 177.293 175.510 -0.083 0.000 1.018 244 N CA 0.929 53.871 53.050 -0.180 0.000 0.858 244 N CB -0.249 38.096 38.487 -0.237 0.000 0.989 244 N HN 0.179 nan 8.380 nan 0.000 0.426 245 E N 0.905 121.074 120.200 -0.051 0.000 2.072 245 E HA -0.038 4.306 4.350 -0.010 0.000 0.191 245 E C 1.835 178.420 176.600 -0.026 0.000 0.985 245 E CA 0.554 56.941 56.400 -0.023 0.000 0.801 245 E CB -0.176 29.522 29.700 -0.003 0.000 0.750 245 E HN 0.006 nan 8.360 nan 0.000 0.452 246 V N 0.780 120.675 119.914 -0.032 0.000 2.295 246 V HA -0.273 3.841 4.120 -0.010 0.000 0.246 246 V C 2.361 178.437 176.094 -0.030 0.000 1.049 246 V CA 1.875 64.158 62.300 -0.027 0.000 1.024 246 V CB -0.944 30.862 31.823 -0.028 0.000 0.648 246 V HN 0.468 nan 8.190 nan 0.000 0.447 247 A N -0.039 122.756 122.820 -0.041 0.000 1.902 247 A HA -0.276 4.038 4.320 -0.010 0.000 0.217 247 A C 2.416 179.983 177.584 -0.028 0.000 1.181 247 A CA 2.141 54.156 52.037 -0.038 0.000 0.623 247 A CB -0.601 18.369 19.000 -0.051 0.000 0.818 247 A HN 0.505 nan 8.150 nan 0.000 0.443 248 R N -0.446 120.037 120.500 -0.028 0.000 2.081 248 R HA -0.050 4.284 4.340 -0.010 0.000 0.235 248 R C 1.913 178.205 176.300 -0.013 0.000 1.131 248 R CA 1.566 57.656 56.100 -0.018 0.000 0.960 248 R CB -0.345 29.946 30.300 -0.015 0.000 0.856 248 R HN 0.518 nan 8.270 nan 0.000 0.436 249 L N 0.485 121.700 121.223 -0.013 0.000 2.109 249 L HA -0.079 4.255 4.340 -0.010 0.000 0.207 249 L C 2.444 179.309 176.870 -0.009 0.000 1.086 249 L CA 1.256 56.090 54.840 -0.010 0.000 0.760 249 L CB -0.222 41.831 42.059 -0.009 0.000 0.910 249 L HN 0.133 nan 8.230 nan 0.000 0.437 250 K N -0.065 120.327 120.400 -0.012 0.000 2.147 250 K HA -0.208 4.106 4.320 -0.010 0.000 0.205 250 K C 2.142 178.736 176.600 -0.010 0.000 1.049 250 K CA 1.069 57.349 56.287 -0.011 0.000 0.936 250 K CB -0.020 32.471 32.500 -0.014 0.000 0.722 250 K HN 0.169 nan 8.250 nan 0.000 0.446 251 K N 0.678 121.072 120.400 -0.010 0.000 2.062 251 K HA -0.104 4.210 4.320 -0.010 0.000 0.205 251 K C 1.999 178.597 176.600 -0.003 0.000 1.051 251 K CA 0.668 56.951 56.287 -0.007 0.000 0.941 251 K CB 0.067 32.563 32.500 -0.008 0.000 0.719 251 K HN -0.036 nan 8.250 nan 0.000 0.440 252 L N 1.018 122.239 121.223 -0.003 0.000 2.012 252 L HA -0.193 4.141 4.340 -0.010 0.000 0.210 252 L C 2.305 179.176 176.870 0.001 0.000 1.073 252 L CA 1.343 56.182 54.840 -0.001 0.000 0.748 252 L CB -0.839 41.219 42.059 -0.002 0.000 0.891 252 L HN -0.013 nan 8.230 nan 0.000 0.431 253 V N -0.654 119.259 119.914 -0.001 0.000 2.270 253 V HA -0.285 3.829 4.120 -0.010 0.000 0.245 253 V C 2.311 178.406 176.094 0.001 0.000 1.043 253 V CA 1.845 64.145 62.300 -0.000 0.000 1.014 253 V CB -0.566 31.255 31.823 -0.003 0.000 0.645 253 V HN 0.382 nan 8.190 nan 0.000 0.447 254 D N 0.108 120.507 120.400 -0.002 0.000 2.133 254 D HA -0.198 4.436 4.640 -0.010 0.000 0.195 254 D C 1.825 178.128 176.300 0.006 0.000 0.997 254 D CA 1.459 55.458 54.000 -0.002 0.000 0.840 254 D CB -0.191 40.606 40.800 -0.005 0.000 0.947 254 D HN 0.420 nan 8.370 nan 0.000 0.452 255 D N -0.500 119.904 120.400 0.007 0.000 2.117 255 D HA -0.099 4.535 4.640 -0.010 0.000 0.197 255 D C 2.294 178.606 176.300 0.019 0.000 0.987 255 D CA 0.432 54.439 54.000 0.013 0.000 0.829 255 D CB -0.325 40.481 40.800 0.010 0.000 0.961 255 D HN 0.283 nan 8.370 nan 0.000 0.460 256 L N 0.769 122.002 121.223 0.016 0.000 2.046 256 L HA -0.152 4.182 4.340 -0.010 0.000 0.208 256 L C 2.328 179.215 176.870 0.029 0.000 1.077 256 L CA 1.187 56.038 54.840 0.019 0.000 0.747 256 L CB -0.260 41.806 42.059 0.012 0.000 0.896 256 L HN 0.012 nan 8.230 nan 0.000 0.432 257 E N -0.213 120.003 120.200 0.026 0.000 2.110 257 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 257 E C 1.714 178.355 176.600 0.069 0.000 0.988 257 E CA 1.272 57.694 56.400 0.038 0.000 0.804 257 E CB -0.066 29.644 29.700 0.016 0.000 0.745 257 E HN 0.452 nan 8.360 nan 0.000 0.458 258 D N 0.704 121.139 120.400 0.058 0.000 2.097 258 D HA -0.145 4.489 4.640 -0.010 0.000 0.195 258 D C 1.880 178.245 176.300 0.108 0.000 0.989 258 D CA 0.866 54.919 54.000 0.089 0.000 0.827 258 D CB -0.107 40.726 40.800 0.056 0.000 0.966 258 D HN 0.124 nan 8.370 nan 0.000 0.456 259 E N 0.111 120.351 120.200 0.067 0.000 2.110 259 E HA -0.137 4.207 4.350 -0.010 0.000 0.193 259 E C 2.138 178.769 176.600 0.051 0.000 0.988 259 E CA 0.301 56.731 56.400 0.050 0.000 0.804 259 E CB -0.182 29.537 29.700 0.031 0.000 0.745 259 E HN 0.199 nan 8.360 nan 0.000 0.458 260 L N 0.234 121.495 121.223 0.063 0.000 2.072 260 L HA -0.144 4.190 4.340 -0.010 0.000 0.205 260 L C 2.262 179.180 176.870 0.079 0.000 1.079 260 L CA 1.394 56.268 54.840 0.056 0.000 0.752 260 L CB -1.017 41.074 42.059 0.053 0.000 0.906 260 L HN 0.123 nan 8.230 nan 0.000 0.436 261 Y N 0.174 120.478 120.300 0.006 0.000 2.145 261 Y HA -0.227 4.318 4.550 -0.009 0.000 0.286 261 Y C 2.381 178.291 175.900 0.016 0.000 1.145 261 Y CA 1.780 59.886 58.100 0.010 0.000 1.148 261 Y CB -0.485 37.980 38.460 0.007 0.000 0.981 261 Y HN 0.174 nan 8.280 nan 0.000 0.507 262 A N -0.109 122.681 122.820 -0.050 0.000 1.908 262 A HA -0.271 4.043 4.320 -0.010 0.000 0.218 262 A C 2.162 179.683 177.584 -0.106 0.000 1.181 262 A CA 1.957 53.927 52.037 -0.112 0.000 0.627 262 A CB -0.893 18.107 19.000 0.000 0.000 0.818 262 A HN 0.585 nan 8.150 nan 0.000 0.445 263 Q N 0.280 120.050 119.800 -0.051 0.000 2.079 263 Q HA -0.166 4.168 4.340 -0.010 0.000 0.200 263 Q C 2.033 178.019 176.000 -0.023 0.000 0.974 263 Q CA 2.257 58.046 55.803 -0.023 0.000 0.840 263 Q CB -0.315 28.421 28.738 -0.003 0.000 0.898 263 Q HN 0.681 nan 8.270 nan 0.000 0.430 264 K N -0.268 120.095 120.400 -0.062 0.000 2.103 264 K HA -0.152 4.162 4.320 -0.010 0.000 0.207 264 K C 1.869 178.433 176.600 -0.061 0.000 1.048 264 K CA 1.424 57.681 56.287 -0.050 0.000 0.930 264 K CB -0.199 32.261 32.500 -0.067 0.000 0.716 264 K HN 0.338 nan 8.250 nan 0.000 0.444 265 L N 0.738 121.841 121.223 -0.200 0.000 2.109 265 L HA -0.121 4.213 4.340 -0.010 0.000 0.207 265 L C 2.672 179.494 176.870 -0.079 0.000 1.086 265 L CA 1.021 55.752 54.840 -0.182 0.000 0.760 265 L CB -0.406 41.476 42.059 -0.295 0.000 0.910 265 L HN 0.189 nan 8.230 nan 0.000 0.437 266 K N -0.297 120.071 120.400 -0.054 0.000 2.063 266 K HA -0.255 4.059 4.320 -0.010 0.000 0.208 266 K C 2.184 178.792 176.600 0.012 0.000 1.048 266 K CA 1.894 58.170 56.287 -0.019 0.000 0.928 266 K CB -0.328 32.170 32.500 -0.003 0.000 0.713 266 K HN 0.200 nan 8.250 nan 0.000 0.442 267 Y N 1.944 122.210 120.300 -0.057 0.000 2.145 267 Y HA -0.249 4.295 4.550 -0.010 0.000 0.286 267 Y C 2.048 177.926 175.900 -0.037 0.000 1.145 267 Y CA 1.772 59.848 58.100 -0.040 0.000 1.148 267 Y CB -0.016 38.423 38.460 -0.035 0.000 0.981 267 Y HN -0.052 nan 8.280 nan 0.000 0.507 268 K N 0.039 120.445 120.400 0.009 0.000 2.074 268 K HA -0.223 4.091 4.320 -0.010 0.000 0.209 268 K C 2.349 178.867 176.600 -0.136 0.000 1.048 268 K CA 1.424 57.667 56.287 -0.072 0.000 0.926 268 K CB -0.472 32.029 32.500 0.002 0.000 0.713 268 K HN 0.441 nan 8.250 nan 0.000 0.444 269 A N 1.281 124.038 122.820 -0.105 0.000 1.902 269 A HA -0.158 4.156 4.320 -0.010 0.000 0.217 269 A C 2.125 179.635 177.584 -0.123 0.000 1.181 269 A CA 1.280 53.259 52.037 -0.097 0.000 0.623 269 A CB -0.486 18.471 19.000 -0.073 0.000 0.818 269 A HN 0.353 nan 8.150 nan 0.000 0.443 270 I N -1.117 119.357 120.570 -0.159 0.000 2.500 270 I HA -0.132 4.032 4.170 -0.010 0.000 0.252 270 I C 2.568 178.556 176.117 -0.215 0.000 1.142 270 I CA 1.306 62.510 61.300 -0.160 0.000 1.451 270 I CB -0.067 37.855 38.000 -0.129 0.000 1.093 270 I HN 0.368 nan 8.210 nan 0.000 0.430 271 S N 0.771 116.253 115.700 -0.362 0.000 2.370 271 S HA -0.294 4.170 4.470 -0.010 0.000 0.226 271 S C 1.935 176.435 174.600 -0.167 0.000 1.033 271 S CA 2.169 60.158 58.200 -0.352 0.000 1.011 271 S CB -0.263 62.628 63.200 -0.515 0.000 0.852 271 S HN 0.599 nan 8.310 nan 0.000 0.457 272 E N 1.171 121.294 120.200 -0.129 0.000 2.106 272 E HA -0.102 4.242 4.350 -0.010 0.000 0.192 272 E C 1.926 178.509 176.600 -0.029 0.000 0.984 272 E CA 1.715 58.078 56.400 -0.062 0.000 0.806 272 E CB -0.522 29.143 29.700 -0.058 0.000 0.750 272 E HN 0.679 nan 8.360 nan 0.000 0.458 273 E N -0.690 119.477 120.200 -0.055 0.000 2.085 273 E HA -0.190 4.154 4.350 -0.010 0.000 0.194 273 E C 1.943 178.553 176.600 0.016 0.000 0.994 273 E CA 1.203 57.586 56.400 -0.028 0.000 0.801 273 E CB -0.179 29.488 29.700 -0.055 0.000 0.743 273 E HN 0.310 nan 8.360 nan 0.000 0.453 274 L N 0.952 122.160 121.223 -0.025 0.000 2.072 274 L HA -0.123 4.211 4.340 -0.010 0.000 0.205 274 L C 1.809 178.679 176.870 0.000 0.000 1.079 274 L CA 2.201 57.031 54.840 -0.018 0.000 0.752 274 L CB -0.513 41.515 42.059 -0.052 0.000 0.906 274 L HN 0.082 nan 8.230 nan 0.000 0.436 275 D N -1.719 118.680 120.400 -0.002 0.000 2.133 275 D HA -0.315 4.319 4.640 -0.010 0.000 0.195 275 D C 2.162 178.481 176.300 0.031 0.000 0.997 275 D CA 1.691 55.696 54.000 0.008 0.000 0.840 275 D CB -0.001 40.802 40.800 0.005 0.000 0.947 275 D HN 0.652 nan 8.370 nan 0.000 0.452 276 H N -0.669 118.381 119.070 -0.033 0.000 2.326 276 H HA 0.072 4.628 4.556 -0.001 0.000 0.301 276 H C 1.893 177.207 175.328 -0.023 0.000 1.081 276 H CA 1.927 57.959 56.048 -0.026 0.000 1.334 276 H CB -0.293 29.452 29.762 -0.028 0.000 1.385 276 H HN 0.145 nan 8.280 nan 0.000 0.504 277 A N 0.511 123.365 122.820 0.058 0.000 1.940 277 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 277 A C 2.406 179.961 177.584 -0.049 0.000 1.176 277 A CA 1.681 53.718 52.037 0.000 0.000 0.631 277 A CB -0.750 18.270 19.000 0.033 0.000 0.814 277 A HN 0.499 nan 8.150 nan 0.000 0.446 278 L N -1.440 119.760 121.223 -0.040 0.000 2.209 278 L HA -0.025 4.309 4.340 -0.010 0.000 0.207 278 L C 2.240 179.075 176.870 -0.059 0.000 1.094 278 L CA 1.188 56.004 54.840 -0.040 0.000 0.790 278 L CB -0.383 41.661 42.059 -0.024 0.000 0.932 278 L HN 0.504 nan 8.230 nan 0.000 0.447 279 N N -0.398 118.254 118.700 -0.080 0.000 2.515 279 N HA -0.166 4.568 4.740 -0.010 0.000 0.185 279 N C 1.224 176.656 175.510 -0.129 0.000 1.109 279 N CA 0.230 53.227 53.050 -0.089 0.000 0.903 279 N CB 0.295 38.735 38.487 -0.078 0.000 0.969 279 N HN 0.198 nan 8.380 nan 0.000 0.450 280 D N -0.162 120.132 120.400 -0.177 0.000 2.213 280 D HA -0.005 4.629 4.640 -0.010 0.000 0.205 280 D C 0.859 177.099 176.300 -0.100 0.000 0.961 280 D CA 0.767 54.656 54.000 -0.185 0.000 0.853 280 D CB 0.338 40.990 40.800 -0.247 0.000 0.967 280 D HN 0.308 nan 8.370 nan 0.000 0.496 281 M N 0.000 119.555 119.600 -0.076 0.000 2.572 281 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 281 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 281 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411