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 3hgz_1_E DATA FIRST_RESID 1 DATA SEQUENCE KcNXXXcAXX XLANFL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 c N 3.195 121.798 118.600 0.004 0.000 2.465 2 c HA 0.197 4.767 4.570 -0.000 0.000 0.402 2 c C 1.317 175.410 174.090 0.005 0.000 1.448 2 c CA 1.031 57.363 56.329 0.005 0.000 1.589 2 c CB -1.826 40.688 42.510 0.007 0.000 2.535 2 c HN 1.003 nan 8.230 nan 0.000 0.600 13 A N 1.710 124.464 122.820 -0.111 0.000 2.309 13 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 13 A C -0.456 177.007 177.584 -0.202 0.000 1.134 13 A CA -0.587 51.407 52.037 -0.072 0.000 0.866 13 A CB 0.973 20.022 19.000 0.081 0.000 1.329 13 A HN 0.588 nan 8.150 nan 0.000 0.477 14 N N 0.740 119.412 118.700 -0.047 0.000 2.706 14 N HA 0.402 5.142 4.740 -0.000 0.000 0.240 14 N C -1.115 174.485 175.510 0.149 0.000 1.039 14 N CA -0.005 53.021 53.050 -0.039 0.000 0.888 14 N CB 0.115 38.600 38.487 -0.003 0.000 1.128 14 N HN 0.550 nan 8.380 nan 0.000 0.512 15 F N 0.448 120.398 119.950 -0.000 0.000 2.440 15 F HA 0.177 4.704 4.527 -0.000 0.000 0.323 15 F C 1.522 177.322 175.800 -0.000 0.000 1.192 15 F CA -1.177 56.823 58.000 -0.000 0.000 1.252 15 F CB 0.760 39.760 39.000 -0.000 0.000 1.214 15 F HN 0.154 nan 8.300 nan 0.000 0.578 16 L N 0.000 121.337 121.223 0.190 0.000 2.949 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 16 L CA 0.000 54.899 54.840 0.098 0.000 0.813 16 L CB 0.000 42.088 42.059 0.049 0.000 0.961 16 L HN 0.000 nan 8.230 nan 0.000 0.502