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 2h3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPSQPTYPG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 P HA 0.221 4.643 4.420 0.003 0.000 0.269 2 P C -1.035 176.272 177.300 0.011 0.000 1.215 2 P CA -0.597 62.506 63.100 0.006 0.000 0.780 2 P CB 1.381 33.082 31.700 0.002 0.000 0.898 3 S N -0.586 115.120 115.700 0.010 0.000 2.470 3 S HA -0.107 4.373 4.470 0.017 0.000 0.225 3 S C -0.385 174.229 174.600 0.023 0.000 1.006 3 S CA 0.953 59.162 58.200 0.015 0.000 0.934 3 S CB 0.284 63.491 63.200 0.011 0.000 0.778 3 S HN -0.064 8.250 8.310 0.006 0.000 0.517 4 Q N 0.089 119.900 119.800 0.019 0.000 3.484 4 Q HA 0.350 4.723 4.340 0.056 0.000 0.255 4 Q C -2.703 173.302 176.000 0.008 0.000 0.909 4 Q CA -2.332 53.487 55.803 0.027 0.000 0.774 4 Q CB -0.064 28.683 28.738 0.014 0.000 1.431 4 Q HN -0.323 7.919 8.270 0.009 0.034 0.423 5 P HA 0.058 4.474 4.420 -0.007 0.000 0.268 5 P C -0.790 176.493 177.300 -0.029 0.000 1.204 5 P CA 0.195 63.306 63.100 0.018 0.000 0.768 5 P CB 0.611 32.343 31.700 0.053 0.000 0.842 6 T N 0.954 115.438 114.554 -0.116 0.000 2.898 6 T HA 0.026 4.029 4.350 -0.578 0.000 0.301 6 T C -1.030 173.564 174.700 -0.176 0.000 1.049 6 T CA 0.502 62.421 62.100 -0.301 0.000 1.095 6 T CB 0.669 69.409 68.868 -0.214 0.000 0.976 6 T HN -0.001 8.194 8.240 -0.075 0.000 0.539 7 Y N 1.823 122.123 120.300 -0.000 0.000 2.609 7 Y HA 0.575 5.125 4.550 -0.000 0.000 0.342 7 Y C -2.377 173.523 175.900 -0.000 0.000 1.058 7 Y CA -3.616 54.484 58.100 -0.000 0.000 1.055 7 Y CB -0.680 37.780 38.460 -0.000 0.000 1.292 7 Y HN 0.025 7.650 8.280 -1.092 0.000 0.476 8 P HA 0.093 4.566 4.420 0.088 0.000 0.289 8 P C -0.382 177.021 177.300 0.172 0.000 1.299 8 P CA -0.058 63.123 63.100 0.134 0.000 0.766 8 P CB 0.789 32.538 31.700 0.082 0.000 1.226 9 G N 0.000 108.861 108.800 0.102 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 4.006 3.960 0.077 0.000 0.244 9 G CA 0.000 45.151 45.100 0.086 0.000 0.502 9 G HN 0.000 8.333 8.290 0.072 0.000 0.925