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 1czz_1_D DATA FIRST_RESID 250 DATA SEQUENCE PVQETLH 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 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P C 0.000 177.299 177.300 -0.002 0.000 1.155 250 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 250 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 251 V N 1.669 121.582 119.914 -0.002 0.000 2.444 251 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 251 V C 0.074 176.165 176.094 -0.005 0.000 1.022 251 V CA -0.676 61.621 62.300 -0.004 0.000 0.850 251 V CB 1.750 33.571 31.823 -0.003 0.000 0.992 251 V HN 0.532 nan 8.190 nan 0.000 0.426 252 Q N 2.757 122.552 119.800 -0.008 0.000 2.432 252 Q HA 0.164 4.504 4.340 -0.000 0.000 0.264 252 Q C 0.351 176.343 176.000 -0.014 0.000 1.035 252 Q CA 0.002 55.798 55.803 -0.012 0.000 0.908 252 Q CB 0.961 29.688 28.738 -0.018 0.000 1.280 252 Q HN 0.878 nan 8.270 nan 0.000 0.455 253 E N 0.262 120.453 120.200 -0.015 0.000 2.392 253 E HA 0.100 4.450 4.350 -0.000 0.000 0.259 253 E C -0.670 175.911 176.600 -0.032 0.000 1.108 253 E CA -0.424 55.967 56.400 -0.014 0.000 0.916 253 E CB 0.386 30.083 29.700 -0.004 0.000 0.989 253 E HN 0.276 nan 8.360 nan 0.000 0.432 254 T N 4.516 119.055 114.554 -0.026 0.000 4.313 254 T HA 0.059 4.409 4.350 -0.000 0.000 0.272 254 T C 0.870 175.527 174.700 -0.073 0.000 1.298 254 T CA -0.285 61.793 62.100 -0.037 0.000 1.124 254 T CB -0.590 68.269 68.868 -0.015 0.000 1.352 254 T HN 0.432 nan 8.240 nan 0.000 1.013 255 L N 0.353 121.492 121.223 -0.140 0.000 3.640 255 L HA -0.297 4.042 4.340 -0.000 0.000 0.053 255 L C 0.674 177.259 176.870 -0.476 0.000 4.284 255 L CA 2.039 56.679 54.840 -0.333 0.000 0.728 255 L CB -1.552 40.345 42.059 -0.269 0.000 3.467 255 L HN 0.588 nan 8.230 nan 0.000 0.808 256 H N 0.000 119.070 119.070 -0.000 0.000 2.539 256 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 256 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 256 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 256 H HN 0.000 nan 8.280 nan 0.000 0.496