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_L 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 1.469 121.272 119.800 0.005 0.000 0.317 1204 Q HA -0.142 4.198 4.340 0.000 0.000 0.301 1204 Q C 0.061 176.065 176.000 0.007 0.000 1.090 1204 Q CA 0.677 56.484 55.803 0.006 0.000 0.217 1204 Q CB -0.120 28.623 28.738 0.007 0.000 5.644 1204 Q HN 0.602 nan 8.270 nan 0.000 0.298 1205 K N -0.494 119.910 120.400 0.007 0.000 2.536 1205 K HA 0.599 4.919 4.320 0.000 0.000 0.203 1205 K C -0.208 176.397 176.600 0.008 0.000 1.063 1205 K CA 0.675 56.966 56.287 0.007 0.000 1.063 1205 K CB 1.182 33.685 32.500 0.006 0.000 0.843 1205 K HN 0.510 nan 8.250 nan 0.000 0.521 1206 A N 0.275 123.101 122.820 0.010 0.000 2.622 1206 A HA 0.371 4.691 4.320 0.000 0.000 0.283 1206 A C 0.464 178.057 177.584 0.017 0.000 0.998 1206 A CA -0.159 51.885 52.037 0.012 0.000 0.985 1206 A CB 0.464 19.470 19.000 0.010 0.000 1.236 1206 A HN 0.084 nan 8.150 nan 0.000 0.559 1207 A N 1.353 124.183 122.820 0.018 0.000 2.981 1207 A HA 0.575 4.895 4.320 0.000 0.000 0.280 1207 A C 0.985 178.589 177.584 0.033 0.000 1.797 1207 A CA 0.422 52.473 52.037 0.024 0.000 1.456 1207 A CB -1.342 17.670 19.000 0.020 0.000 1.057 1207 A HN 1.647 nan 8.150 nan 0.000 0.602 1208 A N 2.426 125.267 122.820 0.036 0.000 2.616 1208 A HA 0.173 4.493 4.320 0.000 0.000 0.234 1208 A C 0.500 178.122 177.584 0.064 0.000 1.024 1208 A CA 0.599 52.659 52.037 0.039 0.000 0.758 1208 A CB -0.006 19.014 19.000 0.034 0.000 0.939 1208 A HN 0.736 nan 8.150 nan 0.000 0.510 1209 E N 1.858 122.090 120.200 0.053 0.000 2.873 1209 E HA 0.339 4.689 4.350 0.000 0.000 0.232 1209 E C -1.212 175.418 176.600 0.050 0.000 1.123 1209 E CA -0.440 56.008 56.400 0.080 0.000 0.809 1209 E CB 0.625 30.359 29.700 0.058 0.000 1.366 1209 E HN 0.604 nan 8.360 nan 0.000 0.400 1210 L N -1.196 120.037 121.223 0.017 0.000 2.400 1210 L HA 0.563 4.903 4.340 0.000 0.000 0.264 1210 L C 0.531 177.307 176.870 -0.156 0.000 1.061 1210 L CA -0.767 54.013 54.840 -0.099 0.000 0.799 1210 L CB 0.069 42.014 42.059 -0.191 0.000 1.240 1210 L HN -0.101 nan 8.230 nan 0.000 0.461 1211 T N 1.356 115.800 114.554 -0.183 0.000 2.814 1211 T HA 0.456 4.806 4.350 0.000 0.000 0.297 1211 T C -0.387 174.023 174.700 -0.483 0.000 0.956 1211 T CA 0.333 62.283 62.100 -0.251 0.000 1.123 1211 T CB -0.397 68.316 68.868 -0.260 0.000 0.902 1211 T HN 0.225 nan 8.240 nan 0.000 0.528 1212 F N 2.921 122.649 119.950 -0.370 0.000 2.399 1212 F HA 0.634 5.161 4.527 0.000 0.000 0.334 1212 F C 0.107 175.597 175.800 -0.517 0.000 1.097 1212 F CA -0.925 56.910 58.000 -0.276 0.000 1.076 1212 F CB 0.754 39.671 39.000 -0.139 0.000 1.162 1212 F HN 0.476 nan 8.300 nan 0.000 0.495 1213 F N 0.000 120.027 119.950 0.129 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 0.081 0.000 0.000 1213 F CB 0.000 39.017 39.000 0.028 0.000 0.000 1213 F HN 0.000 nan 8.300 nan 0.000 0.000