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_N 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 H N 1.381 120.420 119.070 -0.051 0.000 2.889 2 H HA 0.758 5.314 4.556 0.000 0.000 0.279 2 H C -0.883 174.387 175.328 -0.096 0.000 1.553 2 H CA -0.556 55.446 56.048 -0.077 0.000 1.593 2 H CB 1.036 30.745 29.762 -0.087 0.000 1.718 2 H HN 0.504 nan 8.280 nan 0.000 0.901 3 R N 0.883 121.203 120.500 -0.300 0.000 2.625 3 R HA 0.307 4.647 4.340 -0.000 0.000 0.286 3 R C -2.730 173.351 176.300 -0.366 0.000 1.406 3 R CA -1.811 54.072 56.100 -0.362 0.000 1.052 3 R CB 0.715 30.881 30.300 -0.222 0.000 1.203 3 R HN 0.558 nan 8.270 nan 0.000 0.502 4 P HA 0.031 nan 4.420 nan 0.000 0.265 4 P C -0.252 176.957 177.300 -0.150 0.000 1.193 4 P CA 0.253 63.264 63.100 -0.147 0.000 0.765 4 P CB 0.368 32.044 31.700 -0.040 0.000 0.823 5 Y N 0.000 120.322 120.300 0.036 0.000 0.000 5 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 5 Y CA 0.000 58.112 58.100 0.020 0.000 0.000 5 Y CB 0.000 38.474 38.460 0.023 0.000 0.000 5 Y HN 0.000 nan 8.280 nan 0.000 0.000