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 1a5h_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRQY 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.999 174.990 0.015 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N -0.571 108.238 108.800 0.015 0.000 2.189 2 G HA2 -0.269 nan 3.960 nan 0.000 0.267 2 G HA3 -0.269 nan 3.960 nan 0.000 0.267 2 G C -1.678 173.249 174.900 0.044 0.000 0.975 2 G CA 0.330 45.447 45.100 0.028 0.000 0.644 2 G HN 0.090 8.385 8.290 0.008 0.000 0.537 3 L N -1.417 119.822 121.223 0.026 0.000 2.334 3 L HA 0.361 nan 4.340 nan 0.000 0.275 3 L C -0.487 176.349 176.870 -0.058 0.000 1.036 3 L CA -0.654 54.203 54.840 0.030 0.000 0.807 3 L CB 0.753 42.832 42.059 0.034 0.000 1.231 3 L HN -0.604 7.564 8.230 0.012 0.069 0.438 4 R N 3.059 123.451 120.500 -0.180 0.000 3.142 4 R HA 0.308 nan 4.340 nan 0.000 0.260 4 R C -1.644 174.339 176.300 -0.528 0.000 1.129 4 R CA -1.393 54.503 56.100 -0.339 0.000 0.976 4 R CB 1.180 31.245 30.300 -0.392 0.000 1.396 4 R HN 0.268 8.449 8.270 -0.148 0.000 0.434 5 Q N 0.800 120.279 119.800 -0.535 0.000 2.331 5 Q HA 0.340 nan 4.340 nan 0.000 0.267 5 Q C -1.544 174.205 176.000 -0.419 0.000 1.006 5 Q CA -0.471 55.097 55.803 -0.392 0.000 0.818 5 Q CB 1.703 30.348 28.738 -0.154 0.000 1.276 5 Q HN 0.276 8.293 8.270 -0.421 0.000 0.450 6 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 6 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 6 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 6 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 6 Y HN 0.000 8.387 8.280 0.178 0.000 0.758