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 3f6k_1_N DATA FIRST_RESID 10 DATA SEQUENCE PYIL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.335 177.300 0.058 0.000 1.155 10 P CA 0.000 63.128 63.100 0.046 0.000 0.800 10 P CB 0.000 31.723 31.700 0.039 0.000 0.726 11 Y N 1.354 121.654 120.300 -0.000 0.000 2.315 11 Y HA 0.411 4.961 4.550 -0.000 0.000 0.324 11 Y C -0.791 175.109 175.900 -0.000 0.000 1.062 11 Y CA -1.107 56.993 58.100 -0.000 0.000 1.159 11 Y CB 1.123 39.583 38.460 -0.000 0.000 1.145 11 Y HN 0.203 nan 8.280 nan 0.000 0.442 12 I N 6.426 127.140 120.570 0.239 0.000 2.472 12 I HA 0.385 4.555 4.170 0.000 0.000 0.290 12 I C -0.035 176.131 176.117 0.082 0.000 1.016 12 I CA -0.378 60.993 61.300 0.118 0.000 1.348 12 I CB 0.863 38.910 38.000 0.079 0.000 1.417 12 I HN 0.529 nan 8.210 nan 0.000 0.521 13 L N 0.000 121.242 121.223 0.032 0.000 2.949 13 L HA 0.000 4.340 4.340 0.000 0.000 0.249 13 L CA 0.000 54.840 54.840 0.001 0.000 0.813 13 L CB 0.000 42.036 42.059 -0.037 0.000 0.961 13 L HN 0.000 nan 8.230 nan 0.000 0.502