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 3h32_1_N DATA FIRST_RESID 1 DATA SEQUENCE GHRPY 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.947 174.900 0.078 0.000 0.946 1 G CA 0.000 45.138 45.100 0.064 0.000 0.502 2 H N 0.956 120.026 119.070 0.001 0.000 2.517 2 H HA 0.700 5.256 4.556 -0.000 0.000 0.346 2 H C -0.761 174.556 175.328 -0.018 0.000 1.222 2 H CA -0.981 55.066 56.048 -0.001 0.000 1.314 2 H CB 1.594 31.368 29.762 0.020 0.000 1.609 2 H HN 0.226 nan 8.280 nan 0.000 0.571 3 R N 2.131 122.612 120.500 -0.032 0.000 2.312 3 R HA 0.324 4.664 4.340 -0.000 0.000 0.310 3 R C -2.313 173.903 176.300 -0.139 0.000 1.064 3 R CA -1.809 54.208 56.100 -0.138 0.000 0.983 3 R CB 0.318 30.537 30.300 -0.135 0.000 1.139 3 R HN 0.595 nan 8.270 nan 0.000 0.536 4 P HA 0.011 nan 4.420 nan 0.000 0.273 4 P C -0.447 176.806 177.300 -0.078 0.000 1.252 4 P CA 0.146 63.303 63.100 0.095 0.000 0.809 4 P CB 0.354 32.114 31.700 0.101 0.000 1.017 5 Y N 0.000 120.320 120.300 0.034 0.000 0.000 5 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 5 Y CA 0.000 58.112 58.100 0.020 0.000 0.000 5 Y CB 0.000 38.473 38.460 0.022 0.000 0.000 5 Y HN 0.000 nan 8.280 nan 0.000 0.000