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 1rff_1_C DATA FIRST_RESID 720 DATA SEQUENCE KLNYYD 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 720 K HA 0.000 nan 4.320 nan 0.000 0.191 720 K C 0.000 176.579 176.600 -0.035 0.000 0.988 720 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 720 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 721 L N 2.120 123.303 121.223 -0.067 0.000 2.341 721 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 721 L C 0.253 177.032 176.870 -0.153 0.000 1.115 721 L CA 0.743 55.528 54.840 -0.093 0.000 0.820 721 L CB -0.243 41.761 42.059 -0.092 0.000 0.944 721 L HN 0.736 nan 8.230 nan 0.000 0.452 722 N N -4.900 113.679 118.700 -0.202 0.000 3.373 722 N HA -0.011 4.729 4.740 -0.000 0.000 0.275 722 N C -0.015 175.399 175.510 -0.159 0.000 1.489 722 N CA -0.752 52.119 53.050 -0.298 0.000 0.872 722 N CB -0.046 38.079 38.487 -0.604 0.000 1.555 722 N HN -0.143 nan 8.380 nan 0.000 0.500 723 Y N -1.072 119.065 120.300 -0.272 0.000 2.421 723 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 723 Y C 0.521 176.403 175.900 -0.030 0.000 1.136 723 Y CA 0.681 58.731 58.100 -0.084 0.000 1.255 723 Y CB -0.013 38.479 38.460 0.053 0.000 0.991 723 Y HN 0.578 nan 8.280 nan 0.000 0.552 724 Y N -1.511 118.884 120.300 0.158 0.000 2.625 724 Y HA 0.495 5.045 4.550 -0.000 0.000 0.285 724 Y C -0.705 175.230 175.900 0.058 0.000 1.168 724 Y CA -0.764 57.389 58.100 0.089 0.000 1.250 724 Y CB -0.030 38.469 38.460 0.066 0.000 1.130 724 Y HN -0.121 nan 8.280 nan 0.000 0.526 725 D N 0.000 120.361 120.400 -0.064 0.000 6.856 725 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 725 D CA 0.000 53.983 54.000 -0.027 0.000 0.868 725 D CB 0.000 40.810 40.800 0.016 0.000 0.688 725 D HN 0.000 nan 8.370 nan 0.000 0.683