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 2z5h_1_C DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDMT DATA SEQUENCE SI 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 3.960 3.960 0.000 0.000 0.244 233 G C 0.000 174.915 174.900 0.025 0.000 0.946 233 G CA 0.000 45.110 45.100 0.017 0.000 0.502 234 E N 1.834 122.049 120.200 0.026 0.000 3.554 234 E HA 0.305 4.655 4.350 0.000 0.000 0.211 234 E C 1.828 178.451 176.600 0.038 0.000 1.225 234 E CA -0.411 56.010 56.400 0.034 0.000 1.019 234 E CB 0.133 29.849 29.700 0.027 0.000 3.139 234 E HN 0.212 nan 8.360 nan 0.000 0.650 235 L N 1.053 122.293 121.223 0.029 0.000 1.994 235 L HA 0.004 4.344 4.340 0.000 0.000 0.208 235 L C 2.618 179.507 176.870 0.032 0.000 1.071 235 L CA 1.215 56.074 54.840 0.031 0.000 0.745 235 L CB -0.667 41.405 42.059 0.022 0.000 0.892 235 L HN 0.151 nan 8.230 nan 0.000 0.431 236 L N -0.575 120.660 121.223 0.020 0.000 2.051 236 L HA -0.289 4.052 4.340 0.000 0.000 0.214 236 L C 2.699 179.581 176.870 0.020 0.000 1.076 236 L CA 1.496 56.343 54.840 0.013 0.000 0.758 236 L CB -0.591 41.463 42.059 -0.008 0.000 0.890 236 L HN 0.284 nan 8.230 nan 0.000 0.433 237 S N -0.621 115.094 115.700 0.025 0.000 2.362 237 S HA -0.117 4.353 4.470 0.000 0.000 0.221 237 S C 1.861 176.508 174.600 0.078 0.000 1.032 237 S CA 0.911 59.127 58.200 0.026 0.000 0.973 237 S CB -0.049 63.190 63.200 0.065 0.000 0.849 237 S HN 0.357 nan 8.310 nan 0.000 0.465 238 K N 1.690 122.167 120.400 0.129 0.000 2.020 238 K HA -0.096 4.224 4.320 0.000 0.000 0.212 238 K C 1.812 178.481 176.600 0.114 0.000 1.050 238 K CA 1.554 57.941 56.287 0.166 0.000 0.929 238 K CB -0.344 32.218 32.500 0.103 0.000 0.714 238 K HN 0.182 nan 8.250 nan 0.000 0.443 239 N N 0.551 119.292 118.700 0.069 0.000 2.149 239 N HA -0.209 4.532 4.740 0.000 0.000 0.188 239 N C 1.626 177.160 175.510 0.040 0.000 1.019 239 N CA 1.211 54.290 53.050 0.048 0.000 0.857 239 N CB -0.480 38.032 38.487 0.040 0.000 0.997 239 N HN 0.351 nan 8.380 nan 0.000 0.426 240 Y N 1.014 121.245 120.300 -0.114 0.000 2.224 240 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 240 Y C 2.248 178.054 175.900 -0.157 0.000 1.146 240 Y CA 1.603 59.600 58.100 -0.171 0.000 1.182 240 Y CB -0.166 38.136 38.460 -0.263 0.000 0.983 240 Y HN 0.179 nan 8.280 nan 0.000 0.524 241 H N 0.163 119.145 119.070 -0.147 0.000 2.333 241 H HA -0.073 4.484 4.556 0.000 0.000 0.302 241 H C 2.398 177.628 175.328 -0.163 0.000 1.075 241 H CA 1.743 57.652 56.048 -0.233 0.000 1.348 241 H CB -0.507 29.214 29.762 -0.069 0.000 1.393 241 H HN 0.395 nan 8.280 nan 0.000 0.509 242 L N 0.801 122.050 121.223 0.043 0.000 2.012 242 L HA -0.196 4.144 4.340 0.000 0.000 0.210 242 L C 2.490 179.341 176.870 -0.031 0.000 1.073 242 L CA 1.366 56.211 54.840 0.008 0.000 0.748 242 L CB -0.454 41.617 42.059 0.020 0.000 0.891 242 L HN 0.267 nan 8.230 nan 0.000 0.431 243 E N 0.034 120.204 120.200 -0.051 0.000 2.097 243 E HA -0.240 4.110 4.350 0.000 0.000 0.196 243 E C 1.966 178.513 176.600 -0.088 0.000 1.000 243 E CA 1.357 57.721 56.400 -0.060 0.000 0.804 243 E CB -0.174 29.497 29.700 -0.049 0.000 0.740 243 E HN 0.465 nan 8.360 nan 0.000 0.454 244 N N 0.602 119.207 118.700 -0.159 0.000 2.244 244 N HA -0.169 4.571 4.740 0.000 0.000 0.183 244 N C 1.699 177.159 175.510 -0.083 0.000 1.016 244 N CA 0.872 53.830 53.050 -0.153 0.000 0.866 244 N CB -0.071 38.268 38.487 -0.247 0.000 0.980 244 N HN 0.287 nan 8.380 nan 0.000 0.430 245 E N 0.494 120.656 120.200 -0.063 0.000 2.046 245 E HA -0.056 4.294 4.350 0.000 0.000 0.190 245 E C 1.876 178.457 176.600 -0.030 0.000 0.982 245 E CA 0.508 56.885 56.400 -0.039 0.000 0.800 245 E CB 0.172 29.856 29.700 -0.027 0.000 0.756 245 E HN -0.057 nan 8.360 nan 0.000 0.449 246 V N 1.247 121.144 119.914 -0.029 0.000 2.287 246 V HA -0.321 3.799 4.120 0.000 0.000 0.248 246 V C 2.392 178.473 176.094 -0.021 0.000 1.053 246 V CA 2.017 64.304 62.300 -0.021 0.000 1.027 246 V CB -0.730 31.082 31.823 -0.018 0.000 0.646 246 V HN 0.466 nan 8.190 nan 0.000 0.447 247 A N -0.764 122.040 122.820 -0.027 0.000 1.933 247 A HA -0.225 4.096 4.320 0.000 0.000 0.218 247 A C 2.373 179.944 177.584 -0.020 0.000 1.175 247 A CA 1.795 53.818 52.037 -0.023 0.000 0.628 247 A CB -0.501 18.483 19.000 -0.026 0.000 0.814 247 A HN 0.491 nan 8.150 nan 0.000 0.444 248 R N -1.269 119.217 120.500 -0.024 0.000 2.075 248 R HA -0.080 4.260 4.340 0.000 0.000 0.232 248 R C 1.929 178.220 176.300 -0.016 0.000 1.126 248 R CA 1.294 57.382 56.100 -0.020 0.000 0.963 248 R CB -0.378 29.908 30.300 -0.023 0.000 0.858 248 R HN 0.406 nan 8.270 nan 0.000 0.435 249 L N 1.286 122.499 121.223 -0.016 0.000 2.005 249 L HA -0.158 4.182 4.340 0.000 0.000 0.207 249 L C 2.039 178.902 176.870 -0.011 0.000 1.072 249 L CA 1.771 56.604 54.840 -0.012 0.000 0.744 249 L CB -0.652 41.400 42.059 -0.012 0.000 0.895 249 L HN 0.043 nan 8.230 nan 0.000 0.433 250 K N -0.499 119.894 120.400 -0.012 0.000 2.089 250 K HA -0.283 4.037 4.320 0.000 0.000 0.210 250 K C 2.158 178.752 176.600 -0.010 0.000 1.048 250 K CA 1.831 58.112 56.287 -0.011 0.000 0.926 250 K CB -0.214 32.279 32.500 -0.011 0.000 0.714 250 K HN 0.211 nan 8.250 nan 0.000 0.448 251 K N 0.883 121.277 120.400 -0.011 0.000 2.148 251 K HA -0.131 4.189 4.320 0.000 0.000 0.204 251 K C 2.109 178.705 176.600 -0.008 0.000 1.050 251 K CA 0.711 56.992 56.287 -0.010 0.000 0.942 251 K CB 0.020 32.515 32.500 -0.009 0.000 0.724 251 K HN 0.013 nan 8.250 nan 0.000 0.446 252 L N 0.494 121.712 121.223 -0.007 0.000 2.095 252 L HA -0.074 4.266 4.340 0.000 0.000 0.204 252 L C 1.879 178.747 176.870 -0.004 0.000 1.080 252 L CA 1.193 56.030 54.840 -0.005 0.000 0.759 252 L CB -0.280 41.776 42.059 -0.006 0.000 0.914 252 L HN -0.083 nan 8.230 nan 0.000 0.439 253 V N 0.338 120.249 119.914 -0.005 0.000 2.287 253 V HA -0.333 3.787 4.120 0.000 0.000 0.248 253 V C 2.316 178.407 176.094 -0.004 0.000 1.053 253 V CA 2.118 64.416 62.300 -0.004 0.000 1.027 253 V CB -0.821 30.999 31.823 -0.005 0.000 0.646 253 V HN 0.474 nan 8.190 nan 0.000 0.447 254 D N 0.000 120.396 120.400 -0.008 0.000 2.092 254 D HA -0.179 4.461 4.640 0.000 0.000 0.193 254 D C 1.923 178.219 176.300 -0.007 0.000 0.994 254 D CA 1.609 55.602 54.000 -0.011 0.000 0.828 254 D CB -0.516 40.275 40.800 -0.016 0.000 0.963 254 D HN 0.423 nan 8.370 nan 0.000 0.450 255 D N 0.084 120.482 120.400 -0.003 0.000 2.123 255 D HA -0.110 4.530 4.640 0.000 0.000 0.196 255 D C 2.301 178.607 176.300 0.010 0.000 0.992 255 D CA 0.474 54.476 54.000 0.002 0.000 0.833 255 D CB -0.336 40.465 40.800 0.002 0.000 0.954 255 D HN 0.233 nan 8.370 nan 0.000 0.455 256 L N 0.435 121.663 121.223 0.009 0.000 2.109 256 L HA -0.093 4.247 4.340 0.000 0.000 0.207 256 L C 2.251 179.135 176.870 0.024 0.000 1.086 256 L CA 0.996 55.845 54.840 0.014 0.000 0.760 256 L CB -0.293 41.771 42.059 0.008 0.000 0.910 256 L HN 0.009 nan 8.230 nan 0.000 0.437 257 E N -0.056 120.156 120.200 0.020 0.000 2.204 257 E HA -0.193 4.157 4.350 0.000 0.000 0.194 257 E C 1.452 178.083 176.600 0.053 0.000 0.989 257 E CA 0.933 57.352 56.400 0.031 0.000 0.824 257 E CB 0.115 29.823 29.700 0.013 0.000 0.756 257 E HN 0.452 nan 8.360 nan 0.000 0.477 258 D N 0.378 120.798 120.400 0.034 0.000 2.137 258 D HA -0.113 4.527 4.640 0.000 0.000 0.202 258 D C 1.809 178.169 176.300 0.100 0.000 0.970 258 D CA 0.580 54.609 54.000 0.048 0.000 0.837 258 D CB -0.037 40.770 40.800 0.012 0.000 0.981 258 D HN -0.013 nan 8.370 nan 0.000 0.475 259 E N 0.641 120.880 120.200 0.065 0.000 2.058 259 E HA -0.152 4.199 4.350 0.000 0.000 0.194 259 E C 2.209 178.851 176.600 0.070 0.000 0.997 259 E CA 0.428 56.864 56.400 0.059 0.000 0.801 259 E CB -0.349 29.372 29.700 0.035 0.000 0.746 259 E HN 0.287 nan 8.360 nan 0.000 0.450 260 L N -0.208 121.058 121.223 0.071 0.000 1.994 260 L HA -0.229 4.111 4.340 0.000 0.000 0.208 260 L C 2.583 179.508 176.870 0.091 0.000 1.071 260 L CA 1.688 56.564 54.840 0.060 0.000 0.745 260 L CB -0.475 41.617 42.059 0.055 0.000 0.892 260 L HN 0.222 nan 8.230 nan 0.000 0.431 261 Y N 0.325 120.626 120.300 0.003 0.000 2.207 261 Y HA -0.306 4.244 4.550 0.000 0.000 0.287 261 Y C 2.351 178.261 175.900 0.016 0.000 1.156 261 Y CA 1.683 59.788 58.100 0.009 0.000 1.182 261 Y CB -0.218 38.246 38.460 0.007 0.000 0.979 261 Y HN 0.245 nan 8.280 nan 0.000 0.521 262 A N -0.234 122.693 122.820 0.179 0.000 1.930 262 A HA -0.230 4.090 4.320 0.000 0.000 0.217 262 A C 2.092 179.676 177.584 0.000 0.000 1.175 262 A CA 1.775 53.866 52.037 0.089 0.000 0.627 262 A CB -0.723 18.341 19.000 0.108 0.000 0.815 262 A HN 0.557 nan 8.150 nan 0.000 0.443 263 Q N -0.189 119.617 119.800 0.010 0.000 2.172 263 Q HA -0.035 4.306 4.340 0.000 0.000 0.200 263 Q C 1.916 177.913 176.000 -0.005 0.000 0.964 263 Q CA 1.755 57.562 55.803 0.007 0.000 0.855 263 Q CB -0.160 28.582 28.738 0.007 0.000 0.918 263 Q HN 0.670 nan 8.270 nan 0.000 0.444 264 K N -0.585 119.778 120.400 -0.060 0.000 2.103 264 K HA -0.000 4.320 4.320 0.000 0.000 0.204 264 K C 1.895 178.456 176.600 -0.065 0.000 1.052 264 K CA 0.762 57.012 56.287 -0.062 0.000 0.945 264 K CB -0.001 32.430 32.500 -0.115 0.000 0.722 264 K HN 0.221 nan 8.250 nan 0.000 0.443 265 L N 1.128 122.240 121.223 -0.185 0.000 2.046 265 L HA -0.205 4.135 4.340 0.000 0.000 0.208 265 L C 2.547 179.390 176.870 -0.046 0.000 1.077 265 L CA 1.264 56.014 54.840 -0.151 0.000 0.747 265 L CB -0.391 41.553 42.059 -0.192 0.000 0.896 265 L HN 0.178 nan 8.230 nan 0.000 0.432 266 K N -0.575 119.817 120.400 -0.013 0.000 2.103 266 K HA -0.254 4.066 4.320 0.000 0.000 0.207 266 K C 2.160 178.786 176.600 0.044 0.000 1.048 266 K CA 1.732 58.028 56.287 0.015 0.000 0.930 266 K CB -0.141 32.377 32.500 0.031 0.000 0.716 266 K HN 0.216 nan 8.250 nan 0.000 0.444 267 Y N 1.273 121.540 120.300 -0.054 0.000 2.243 267 Y HA -0.121 4.430 4.550 0.000 0.000 0.293 267 Y C 2.319 178.195 175.900 -0.040 0.000 1.124 267 Y CA 1.542 59.617 58.100 -0.041 0.000 1.159 267 Y CB -0.012 38.423 38.460 -0.041 0.000 1.008 267 Y HN -0.089 nan 8.280 nan 0.000 0.527 268 K N 0.116 120.532 120.400 0.026 0.000 2.074 268 K HA -0.247 4.073 4.320 0.000 0.000 0.209 268 K C 2.190 178.721 176.600 -0.116 0.000 1.048 268 K CA 1.505 57.760 56.287 -0.052 0.000 0.926 268 K CB -0.399 32.091 32.500 -0.018 0.000 0.713 268 K HN 0.399 nan 8.250 nan 0.000 0.444 269 A N 1.245 124.007 122.820 -0.096 0.000 1.873 269 A HA -0.143 4.177 4.320 0.000 0.000 0.215 269 A C 2.093 179.600 177.584 -0.127 0.000 1.186 269 A CA 1.220 53.201 52.037 -0.094 0.000 0.616 269 A CB -0.487 18.471 19.000 -0.069 0.000 0.823 269 A HN 0.417 nan 8.150 nan 0.000 0.442 270 I N -0.181 120.290 120.570 -0.164 0.000 2.546 270 I HA -0.106 4.064 4.170 0.000 0.000 0.255 270 I C 2.400 178.378 176.117 -0.233 0.000 1.163 270 I CA 1.758 62.953 61.300 -0.175 0.000 1.457 270 I CB -0.387 37.519 38.000 -0.157 0.000 1.092 270 I HN 0.395 nan 8.210 nan 0.000 0.434 271 S N 0.219 115.713 115.700 -0.344 0.000 2.395 271 S HA -0.167 4.303 4.470 0.000 0.000 0.225 271 S C 1.815 176.336 174.600 -0.131 0.000 1.027 271 S CA 1.153 59.162 58.200 -0.318 0.000 0.965 271 S CB 0.015 62.958 63.200 -0.429 0.000 0.812 271 S HN 0.435 nan 8.310 nan 0.000 0.482 272 E N 1.088 121.234 120.200 -0.090 0.000 2.051 272 E HA -0.118 4.232 4.350 0.000 0.000 0.192 272 E C 2.133 178.775 176.600 0.070 0.000 0.991 272 E CA 1.512 57.924 56.400 0.021 0.000 0.799 272 E CB -0.114 29.582 29.700 -0.007 0.000 0.748 272 E HN 0.580 nan 8.360 nan 0.000 0.449 273 E N 0.211 120.380 120.200 -0.053 0.000 2.058 273 E HA -0.227 4.123 4.350 0.000 0.000 0.194 273 E C 2.201 178.810 176.600 0.015 0.000 0.997 273 E CA 0.910 57.274 56.400 -0.060 0.000 0.801 273 E CB -0.220 29.427 29.700 -0.087 0.000 0.746 273 E HN 0.297 nan 8.360 nan 0.000 0.450 274 L N 1.111 122.323 121.223 -0.017 0.000 2.042 274 L HA -0.242 4.098 4.340 0.000 0.000 0.210 274 L C 2.234 179.117 176.870 0.021 0.000 1.076 274 L CA 1.717 56.552 54.840 -0.009 0.000 0.749 274 L CB -0.298 41.735 42.059 -0.043 0.000 0.893 274 L HN 0.152 nan 8.230 nan 0.000 0.432 275 D N -1.108 119.314 120.400 0.037 0.000 2.144 275 D HA -0.225 4.415 4.640 0.000 0.000 0.199 275 D C 2.131 178.436 176.300 0.010 0.000 0.984 275 D CA 1.286 55.297 54.000 0.019 0.000 0.834 275 D CB 0.015 40.822 40.800 0.012 0.000 0.955 275 D HN 0.418 nan 8.370 nan 0.000 0.465 276 H N -0.755 118.295 119.070 -0.032 0.000 2.389 276 H HA 0.017 4.573 4.556 0.000 0.000 0.299 276 H C 1.887 177.202 175.328 -0.022 0.000 1.081 276 H CA 1.185 57.218 56.048 -0.025 0.000 1.345 276 H CB 0.125 29.872 29.762 -0.026 0.000 1.393 276 H HN 0.209 nan 8.280 nan 0.000 0.520 277 A N 1.013 123.893 122.820 0.100 0.000 1.968 277 A HA -0.050 4.270 4.320 0.000 0.000 0.217 277 A C 2.522 180.117 177.584 0.018 0.000 1.169 277 A CA 0.624 52.688 52.037 0.045 0.000 0.638 277 A CB -0.552 18.463 19.000 0.026 0.000 0.812 277 A HN 0.227 nan 8.150 nan 0.000 0.446 278 L N -0.372 120.856 121.223 0.008 0.000 2.179 278 L HA -0.092 4.248 4.340 0.000 0.000 0.208 278 L C 2.419 179.280 176.870 -0.016 0.000 1.096 278 L CA 1.130 55.967 54.840 -0.005 0.000 0.779 278 L CB -0.545 41.508 42.059 -0.009 0.000 0.922 278 L HN 0.467 nan 8.230 nan 0.000 0.443 279 N N -0.012 118.669 118.700 -0.031 0.000 2.396 279 N HA -0.166 4.575 4.740 0.000 0.000 0.180 279 N C 0.989 176.480 175.510 -0.032 0.000 1.028 279 N CA 1.074 54.094 53.050 -0.050 0.000 0.893 279 N CB 0.199 38.623 38.487 -0.107 0.000 0.967 279 N HN 0.296 nan 8.380 nan 0.000 0.440 280 D N 0.256 120.648 120.400 -0.012 0.000 2.360 280 D HA 0.060 4.700 4.640 0.000 0.000 0.210 280 D C 0.413 176.713 176.300 0.001 0.000 1.047 280 D CA 0.007 54.007 54.000 -0.001 0.000 0.854 280 D CB 0.268 41.081 40.800 0.021 0.000 0.936 280 D HN 0.456 nan 8.370 nan 0.000 0.514 281 M N 0.270 119.869 119.600 -0.001 0.000 2.200 281 M HA 0.322 4.802 4.480 0.000 0.000 0.355 281 M C 0.138 176.437 176.300 -0.003 0.000 1.283 281 M CA 0.153 55.453 55.300 -0.001 0.000 1.124 281 M CB 1.095 33.695 32.600 -0.000 0.000 1.625 281 M HN -0.336 nan 8.290 nan 0.000 0.463 282 T N 0.495 115.048 114.554 -0.002 0.000 2.405 282 T HA 0.364 4.714 4.350 0.000 0.000 0.197 282 T C 0.019 174.718 174.700 -0.002 0.000 0.784 282 T CA -0.775 61.323 62.100 -0.003 0.000 1.262 282 T CB 0.158 69.024 68.868 -0.003 0.000 2.105 282 T HN 0.716 nan 8.240 nan 0.000 0.474 283 S N 1.633 117.331 115.700 -0.002 0.000 2.545 283 S HA 0.470 4.940 4.470 0.000 0.000 0.275 283 S C 0.075 174.674 174.600 -0.001 0.000 1.299 283 S CA -0.773 57.426 58.200 -0.002 0.000 1.048 283 S CB 0.038 63.237 63.200 -0.002 0.000 0.938 283 S HN 0.326 nan 8.310 nan 0.000 0.496 284 I N 0.000 120.569 120.570 -0.001 0.000 2.984 284 I HA 0.000 4.170 4.170 0.000 0.000 0.288 284 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 284 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494