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 3bzv_1_A DATA FIRST_RESID 239 DATA SEQUENCE RLHSEIQSGS LANNIKKSTV IVKN 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 239 R HA 0.000 nan 4.340 nan 0.000 0.208 239 R C 0.000 176.391 176.300 0.151 0.000 0.893 239 R CA 0.000 56.153 56.100 0.089 0.000 0.921 239 R CB 0.000 30.375 30.300 0.125 0.000 0.687 240 L N 3.289 124.602 121.223 0.150 0.000 2.395 240 L HA 0.406 4.747 4.340 0.001 0.000 0.269 240 L C -0.483 176.587 176.870 0.332 0.000 1.133 240 L CA -0.401 54.539 54.840 0.166 0.000 0.812 240 L CB 0.849 42.958 42.059 0.082 0.000 1.125 240 L HN 0.625 nan 8.230 nan 0.000 0.452 241 H N 0.457 119.527 119.070 -0.000 0.000 2.689 241 H HA 0.514 5.070 4.556 -0.000 0.000 0.346 241 H C -0.946 174.382 175.328 -0.000 0.000 1.037 241 H CA -0.450 55.598 56.048 -0.000 0.000 1.234 241 H CB 2.046 31.808 29.762 -0.000 0.000 1.572 241 H HN 0.445 nan 8.280 nan 0.000 0.524 242 S N 1.491 117.230 115.700 0.065 0.000 2.599 242 S HA 0.392 4.863 4.470 0.001 0.000 0.287 242 S C -0.651 173.957 174.600 0.014 0.000 1.105 242 S CA -0.881 57.341 58.200 0.036 0.000 0.899 242 S CB 2.209 65.419 63.200 0.017 0.000 1.100 242 S HN 0.697 nan 8.310 nan 0.000 0.482 243 E N 1.880 122.089 120.200 0.015 0.000 3.132 243 E HA 0.363 4.713 4.350 0.001 0.000 0.241 243 E C -1.394 175.209 176.600 0.005 0.000 1.196 243 E CA -0.118 56.285 56.400 0.006 0.000 0.869 243 E CB 0.016 29.722 29.700 0.010 0.000 1.387 243 E HN 0.542 nan 8.360 nan 0.000 0.393 244 I N 3.756 124.327 120.570 0.001 0.000 2.417 244 I HA 0.291 4.461 4.170 0.001 0.000 0.283 244 I C -0.339 175.777 176.117 -0.001 0.000 1.121 244 I CA -0.243 61.058 61.300 0.002 0.000 1.211 244 I CB 0.528 38.529 38.000 0.001 0.000 1.492 244 I HN 0.431 nan 8.210 nan 0.000 0.522 245 Q N 4.210 124.009 119.800 -0.000 0.000 2.391 245 Q HA 0.674 5.015 4.340 0.001 0.000 0.279 245 Q C -1.194 174.807 176.000 0.001 0.000 1.028 245 Q CA -0.536 55.267 55.803 -0.000 0.000 0.836 245 Q CB 2.534 31.271 28.738 -0.002 0.000 1.414 245 Q HN 0.539 nan 8.270 nan 0.000 0.397 246 S N 0.842 116.543 115.700 0.001 0.000 2.661 246 S HA 0.866 5.336 4.470 0.001 0.000 0.268 246 S C -0.358 174.243 174.600 0.001 0.000 1.162 246 S CA -0.322 57.879 58.200 0.002 0.000 0.817 246 S CB 0.941 64.142 63.200 0.003 0.000 1.141 246 S HN 0.873 nan 8.310 nan 0.000 0.477 247 G N 1.074 109.875 108.800 0.002 0.000 2.773 247 G HA2 0.599 4.560 3.960 0.001 0.000 0.186 247 G HA3 0.599 4.560 3.960 0.001 0.000 0.186 247 G C 0.383 175.284 174.900 0.001 0.000 1.411 247 G CA -0.055 45.046 45.100 0.001 0.000 1.054 247 G HN 1.631 nan 8.290 nan 0.000 0.579 248 S N -1.210 114.491 115.700 0.001 0.000 2.634 248 S HA 0.185 4.655 4.470 0.001 0.000 0.261 248 S C 1.518 176.119 174.600 0.002 0.000 1.271 248 S CA -0.372 57.829 58.200 0.001 0.000 0.985 248 S CB 0.935 64.136 63.200 0.001 0.000 0.968 248 S HN 0.528 nan 8.310 nan 0.000 0.568 249 L N 0.454 121.678 121.223 0.002 0.000 2.072 249 L HA 0.020 4.361 4.340 0.001 0.000 0.205 249 L C 2.775 179.646 176.870 0.002 0.000 1.079 249 L CA 1.679 56.520 54.840 0.002 0.000 0.752 249 L CB -1.173 40.887 42.059 0.002 0.000 0.906 249 L HN 0.964 nan 8.230 nan 0.000 0.436 250 A N 0.095 122.916 122.820 0.001 0.000 1.908 250 A HA -0.277 4.043 4.320 0.001 0.000 0.218 250 A C 1.875 179.460 177.584 0.001 0.000 1.181 250 A CA 2.293 54.330 52.037 0.001 0.000 0.627 250 A CB -0.762 18.239 19.000 0.001 0.000 0.818 250 A HN 0.549 nan 8.150 nan 0.000 0.445 251 N N -0.062 118.639 118.700 0.001 0.000 2.300 251 N HA -0.077 4.664 4.740 0.001 0.000 0.179 251 N C 1.515 177.026 175.510 0.002 0.000 1.016 251 N CA 1.058 54.108 53.050 0.002 0.000 0.876 251 N CB -0.185 38.303 38.487 0.001 0.000 0.979 251 N HN 0.442 nan 8.380 nan 0.000 0.432 252 N N 0.520 119.222 118.700 0.002 0.000 2.084 252 N HA -0.040 4.700 4.740 0.001 0.000 0.190 252 N C 1.598 177.109 175.510 0.003 0.000 1.030 252 N CA 0.768 53.819 53.050 0.003 0.000 0.849 252 N CB -0.212 38.276 38.487 0.003 0.000 1.012 252 N HN 0.291 nan 8.380 nan 0.000 0.423 253 I N 1.471 122.042 120.570 0.002 0.000 2.226 253 I HA -0.282 3.888 4.170 0.001 0.000 0.245 253 I C 2.365 178.483 176.117 0.002 0.000 1.100 253 I CA 1.140 62.441 61.300 0.002 0.000 1.374 253 I CB -0.218 37.783 38.000 0.002 0.000 1.057 253 I HN 0.226 nan 8.210 nan 0.000 0.413 254 K N 2.488 122.889 120.400 0.002 0.000 2.147 254 K HA -0.205 4.115 4.320 0.001 0.000 0.205 254 K C 1.899 178.500 176.600 0.002 0.000 1.049 254 K CA 1.757 58.045 56.287 0.002 0.000 0.936 254 K CB -0.268 32.233 32.500 0.001 0.000 0.722 254 K HN 0.395 nan 8.250 nan 0.000 0.446 255 K N 0.373 120.774 120.400 0.002 0.000 2.404 255 K HA 0.169 4.489 4.320 0.001 0.000 0.194 255 K C -0.096 176.506 176.600 0.003 0.000 1.023 255 K CA -0.196 56.093 56.287 0.002 0.000 1.094 255 K CB 0.351 32.853 32.500 0.003 0.000 0.841 255 K HN -0.074 nan 8.250 nan 0.000 0.523 256 S N 1.041 116.742 115.700 0.003 0.000 2.580 256 S HA 0.031 4.502 4.470 0.001 0.000 0.266 256 S C 0.732 175.333 174.600 0.002 0.000 1.354 256 S CA -0.202 58.000 58.200 0.003 0.000 1.008 256 S CB 1.326 64.527 63.200 0.003 0.000 0.898 256 S HN 0.297 nan 8.310 nan 0.000 0.555 257 T N 0.642 115.198 114.554 0.003 0.000 3.004 257 T HA 0.240 4.590 4.350 0.001 0.000 0.243 257 T C 0.185 174.886 174.700 0.002 0.000 1.020 257 T CA 0.270 62.372 62.100 0.002 0.000 1.145 257 T CB 0.269 69.138 68.868 0.003 0.000 0.876 257 T HN 0.405 nan 8.240 nan 0.000 0.449 258 V N 0.630 120.545 119.914 0.002 0.000 3.077 258 V HA 0.579 4.699 4.120 0.001 0.000 0.299 258 V C -2.148 173.947 176.094 0.001 0.000 1.276 258 V CA -1.140 61.161 62.300 0.001 0.000 0.993 258 V CB 2.170 33.994 31.823 0.001 0.000 1.076 258 V HN 0.166 nan 8.190 nan 0.000 0.434 259 I N 5.163 125.734 120.570 0.001 0.000 2.404 259 I HA 0.595 4.765 4.170 0.001 0.000 0.293 259 I C -0.265 175.853 176.117 0.001 0.000 0.992 259 I CA -0.296 61.005 61.300 0.001 0.000 1.149 259 I CB 1.806 39.807 38.000 0.001 0.000 1.315 259 I HN 0.459 nan 8.210 nan 0.000 0.446 260 V N 7.787 127.701 119.914 0.001 0.000 2.459 260 V HA 0.668 4.788 4.120 0.001 0.000 0.295 260 V C -0.519 175.575 176.094 0.000 0.000 1.029 260 V CA -0.347 61.953 62.300 0.000 0.000 0.874 260 V CB 1.405 33.228 31.823 0.000 0.000 0.985 260 V HN 0.849 nan 8.190 nan 0.000 0.438 261 K N 4.645 125.045 120.400 0.000 0.000 2.400 261 K HA 0.640 4.960 4.320 0.001 0.000 0.246 261 K C -0.575 176.025 176.600 0.000 0.000 0.995 261 K CA -0.992 55.296 56.287 0.000 0.000 0.840 261 K CB 1.665 34.165 32.500 0.000 0.000 1.293 261 K HN 0.646 nan 8.250 nan 0.000 0.445 262 N N 0.000 118.700 118.700 0.000 0.000 1.763 262 N HA 0.000 4.740 4.740 0.001 0.000 0.220 262 N CA 0.000 53.050 53.050 0.000 0.000 0.885 262 N CB 0.000 38.487 38.487 0.000 0.000 1.341 262 N HN 0.000 nan 8.380 nan 0.000 0.667