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 2sem_1_D DATA FIRST_RESID 12 DATA SEQUENCE PPPVXPRR 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 12 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 12 P C 0.000 177.300 177.300 -0.000 0.000 1.155 12 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 12 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 13 P HA 0.473 4.893 4.420 -0.000 0.000 0.276 13 P C -2.351 174.949 177.300 -0.000 0.000 1.252 13 P CA -1.021 62.079 63.100 -0.000 0.000 0.802 13 P CB -0.130 31.570 31.700 -0.000 0.000 1.035 14 P HA 0.067 4.487 4.420 -0.000 0.000 0.271 14 P C -0.417 176.883 177.300 -0.000 0.000 1.216 14 P CA -0.105 62.995 63.100 -0.000 0.000 0.776 14 P CB 0.506 32.206 31.700 -0.000 0.000 0.881 18 R N 0.721 121.221 120.500 -0.000 0.000 2.726 18 R HA 0.390 4.730 4.340 -0.000 0.000 0.272 18 R C 0.790 177.090 176.300 -0.000 0.000 1.097 18 R CA -0.455 55.645 56.100 -0.000 0.000 1.198 18 R CB 0.575 30.875 30.300 -0.000 0.000 1.114 18 R HN 0.530 8.800 8.270 -0.000 0.000 0.550 19 R N 0.000 120.500 120.500 -0.000 0.000 2.786 19 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 19 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 19 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 19 R HN 0.000 8.270 8.270 -0.000 0.000 0.535