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 1zm6_1_P DATA FIRST_RESID 1 DATA SEQUENCE LAIYS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.843 176.870 -0.044 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 1 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 2 A N -0.516 122.250 122.820 -0.090 0.000 2.557 2 A HA 0.650 4.970 4.320 0.000 0.000 0.292 2 A C -1.477 175.931 177.584 -0.293 0.000 1.139 2 A CA -0.542 51.420 52.037 -0.125 0.000 0.665 2 A CB 0.350 19.291 19.000 -0.097 0.000 1.285 2 A HN 0.042 nan 8.150 nan 0.000 0.433 3 I N 2.014 122.448 120.570 -0.225 0.000 2.943 3 I HA 0.052 4.222 4.170 0.000 0.000 0.296 3 I C 0.524 176.463 176.117 -0.296 0.000 1.220 3 I CA 0.772 61.952 61.300 -0.200 0.000 1.409 3 I CB -1.213 36.760 38.000 -0.045 0.000 1.374 3 I HN 0.561 nan 8.210 nan 0.000 0.545 4 Y N 3.667 123.967 120.300 -0.000 0.000 3.407 4 Y HA 0.317 4.867 4.550 -0.000 0.000 0.384 4 Y C 1.580 177.480 175.900 -0.000 0.000 0.918 4 Y CA -0.142 57.958 58.100 -0.000 0.000 1.557 4 Y CB -1.020 37.440 38.460 -0.000 0.000 1.414 4 Y HN 0.558 nan 8.280 nan 0.000 0.595 5 S N 0.000 115.856 115.700 0.260 0.000 0.000 5 S HA 0.000 4.470 4.470 0.000 0.000 0.000 5 S CA 0.000 58.276 58.200 0.127 0.000 0.000 5 S CB 0.000 63.250 63.200 0.084 0.000 0.000 5 S HN 0.000 nan 8.310 nan 0.000 0.000