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 2q9i_1_M DATA FIRST_RESID 1 DATA SEQUENCE MHRPY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 H N 1.756 120.803 119.070 -0.038 0.000 2.649 2 H HA 0.835 5.391 4.556 0.000 0.000 0.337 2 H C -1.084 174.196 175.328 -0.080 0.000 1.282 2 H CA -0.852 55.160 56.048 -0.060 0.000 1.333 2 H CB 1.153 30.882 29.762 -0.056 0.000 1.787 2 H HN 0.633 nan 8.280 nan 0.000 0.632 3 R N 1.350 121.689 120.500 -0.268 0.000 2.545 3 R HA 0.294 4.634 4.340 0.000 0.000 0.289 3 R C -2.690 173.408 176.300 -0.336 0.000 1.327 3 R CA -1.773 54.124 56.100 -0.339 0.000 1.040 3 R CB 0.619 30.782 30.300 -0.228 0.000 1.176 3 R HN 0.576 nan 8.270 nan 0.000 0.518 4 P HA -0.055 nan 4.420 nan 0.000 0.264 4 P C -0.304 176.900 177.300 -0.161 0.000 1.179 4 P CA 0.395 63.425 63.100 -0.117 0.000 0.763 4 P CB 0.332 32.011 31.700 -0.036 0.000 0.806 5 Y N 0.000 120.318 120.300 0.030 0.000 0.000 5 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 5 Y CA 0.000 58.110 58.100 0.016 0.000 0.000 5 Y CB 0.000 38.472 38.460 0.020 0.000 0.000 5 Y HN 0.000 nan 8.280 nan 0.000 0.000