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 2gns_1_P DATA FIRST_RESID 1 DATA SEQUENCE ALVYK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 L N 0.039 121.264 121.223 0.004 0.000 2.381 2 L HA 0.544 4.883 4.340 -0.002 0.000 0.274 2 L C 0.997 177.877 176.870 0.016 0.000 0.988 2 L CA 0.081 54.920 54.840 -0.001 0.000 0.824 2 L CB 1.951 44.005 42.059 -0.009 0.000 1.263 2 L HN 1.161 nan 8.230 nan 0.000 0.410 3 V N 1.655 121.565 119.914 -0.006 0.000 1.608 3 V HA -0.383 3.736 4.120 -0.002 0.000 0.022 3 V C -0.100 176.042 176.094 0.081 0.000 0.528 3 V CA 1.876 64.156 62.300 -0.034 0.000 1.537 3 V CB -2.221 29.518 31.823 -0.140 0.000 1.774 3 V HN 0.676 nan 8.190 nan 0.000 0.737 4 Y N -0.372 119.928 120.300 -0.000 0.000 2.545 4 Y HA 0.778 5.328 4.550 -0.000 0.000 0.348 4 Y C 0.162 176.062 175.900 -0.000 0.000 1.002 4 Y CA -1.221 56.879 58.100 -0.000 0.000 1.039 4 Y CB 2.012 40.472 38.460 -0.000 0.000 1.271 4 Y HN 0.241 nan 8.280 nan 0.000 0.467 5 K N 0.000 120.656 120.400 0.426 0.000 0.000 5 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 5 K CA 0.000 56.379 56.287 0.154 0.000 0.000 5 K CB 0.000 32.551 32.500 0.086 0.000 0.000 5 K HN 0.000 nan 8.250 nan 0.000 0.000