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 1n6e_1_J DATA FIRST_RESID 1203 DATA SEQUENCE TQKAAAELTF F 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 1203 T HA 0.000 nan 4.350 nan 0.000 0.228 1203 T C 0.000 174.703 174.700 0.005 0.000 1.109 1203 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1203 T CB 0.000 68.869 68.868 0.002 0.000 0.612 1204 Q N 1.466 121.269 119.800 0.005 0.000 0.317 1204 Q HA -0.142 4.198 4.340 -0.000 0.000 0.301 1204 Q C 0.066 176.069 176.000 0.006 0.000 1.090 1204 Q CA 0.678 56.484 55.803 0.006 0.000 0.217 1204 Q CB -0.127 28.615 28.738 0.007 0.000 5.644 1204 Q HN 0.597 nan 8.270 nan 0.000 0.298 1205 K N -0.540 119.864 120.400 0.007 0.000 2.536 1205 K HA 0.601 4.921 4.320 -0.000 0.000 0.203 1205 K C -0.216 176.389 176.600 0.008 0.000 1.063 1205 K CA 0.682 56.973 56.287 0.007 0.000 1.063 1205 K CB 1.199 33.702 32.500 0.005 0.000 0.843 1205 K HN 0.510 nan 8.250 nan 0.000 0.521 1206 A N 0.262 123.088 122.820 0.010 0.000 2.622 1206 A HA 0.374 4.694 4.320 -0.000 0.000 0.283 1206 A C 0.465 178.059 177.584 0.016 0.000 0.998 1206 A CA -0.148 51.895 52.037 0.012 0.000 0.985 1206 A CB 0.463 19.469 19.000 0.010 0.000 1.236 1206 A HN 0.080 nan 8.150 nan 0.000 0.559 1207 A N 1.353 124.184 122.820 0.017 0.000 2.981 1207 A HA 0.574 4.894 4.320 -0.000 0.000 0.280 1207 A C 0.984 178.588 177.584 0.032 0.000 1.797 1207 A CA 0.421 52.472 52.037 0.024 0.000 1.456 1207 A CB -1.346 17.666 19.000 0.020 0.000 1.057 1207 A HN 1.645 nan 8.150 nan 0.000 0.602 1208 A N 2.428 125.269 122.820 0.035 0.000 2.616 1208 A HA 0.173 4.493 4.320 -0.000 0.000 0.234 1208 A C 0.498 178.119 177.584 0.062 0.000 1.024 1208 A CA 0.599 52.658 52.037 0.038 0.000 0.758 1208 A CB -0.007 19.012 19.000 0.032 0.000 0.939 1208 A HN 0.735 nan 8.150 nan 0.000 0.510 1209 E N 1.873 122.104 120.200 0.051 0.000 2.873 1209 E HA 0.343 4.693 4.350 -0.000 0.000 0.232 1209 E C -1.231 175.396 176.600 0.045 0.000 1.123 1209 E CA -0.436 56.011 56.400 0.078 0.000 0.809 1209 E CB 0.638 30.372 29.700 0.056 0.000 1.366 1209 E HN 0.602 nan 8.360 nan 0.000 0.400 1210 L N -1.207 120.023 121.223 0.011 0.000 2.358 1210 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 1210 L C 0.508 177.276 176.870 -0.169 0.000 1.032 1210 L CA -0.803 53.973 54.840 -0.107 0.000 0.805 1210 L CB 0.110 42.050 42.059 -0.199 0.000 1.253 1210 L HN -0.101 nan 8.230 nan 0.000 0.452 1211 T N 1.393 115.829 114.554 -0.196 0.000 2.779 1211 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 1211 T C -0.347 174.051 174.700 -0.504 0.000 0.938 1211 T CA 0.319 62.260 62.100 -0.265 0.000 1.119 1211 T CB -0.428 68.276 68.868 -0.273 0.000 0.891 1211 T HN 0.224 nan 8.240 nan 0.000 0.526 1212 F N 2.903 122.627 119.950 -0.376 0.000 2.385 1212 F HA 0.630 5.157 4.527 -0.000 0.000 0.336 1212 F C 0.148 175.620 175.800 -0.547 0.000 1.100 1212 F CA -0.869 56.955 58.000 -0.294 0.000 1.116 1212 F CB 0.711 39.624 39.000 -0.145 0.000 1.166 1212 F HN 0.476 nan 8.300 nan 0.000 0.511 1213 F N 0.000 120.030 119.950 0.133 0.000 0.000 1213 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 1213 F CA 0.000 58.049 58.000 0.082 0.000 0.000 1213 F CB 0.000 39.018 39.000 0.029 0.000 0.000 1213 F HN 0.000 nan 8.300 nan 0.000 0.000