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 1pyw_1_C DATA FIRST_RESID 1 DATA SEQUENCE FVKQNAXAL 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 V N -0.196 119.847 119.914 0.215 0.000 2.823 2 V HA 0.867 4.987 4.120 0.000 0.000 0.312 2 V C -0.889 175.260 176.094 0.092 0.000 1.072 2 V CA -1.099 61.269 62.300 0.114 0.000 0.937 2 V CB 1.866 33.731 31.823 0.070 0.000 1.013 2 V HN 0.819 nan 8.190 nan 0.000 0.430 3 K N 2.039 122.473 120.400 0.056 0.000 2.139 3 K HA 0.638 4.958 4.320 0.000 0.000 0.243 3 K C -0.542 176.072 176.600 0.025 0.000 0.983 3 K CA -0.862 55.444 56.287 0.032 0.000 0.890 3 K CB 1.414 33.925 32.500 0.019 0.000 1.090 3 K HN 0.585 nan 8.250 nan 0.000 0.445 4 Q N 1.593 121.402 119.800 0.015 0.000 2.256 4 Q HA 0.234 4.574 4.340 0.000 0.000 0.254 4 Q C -0.836 175.169 176.000 0.008 0.000 0.916 4 Q CA -0.559 55.251 55.803 0.012 0.000 0.932 4 Q CB 1.439 30.182 28.738 0.008 0.000 1.207 4 Q HN 0.581 nan 8.270 nan 0.000 0.426 5 N N 0.649 119.354 118.700 0.008 0.000 2.518 5 N HA 0.227 4.967 4.740 0.000 0.000 0.266 5 N C -0.174 175.338 175.510 0.004 0.000 1.196 5 N CA 0.052 53.105 53.050 0.006 0.000 0.947 5 N CB 0.892 39.383 38.487 0.007 0.000 1.098 5 N HN 0.583 nan 8.380 nan 0.000 0.450 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502