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 2gbq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPPPVPPRRR 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 P HA 0.100 4.520 4.420 -0.000 0.000 0.266 2 P C -1.987 175.313 177.300 -0.000 0.000 1.186 2 P CA -0.925 62.175 63.100 -0.000 0.000 0.767 2 P CB -0.175 31.525 31.700 -0.000 0.000 0.820 3 P HA 0.004 4.424 4.420 -0.000 0.000 0.269 3 P C -2.032 175.268 177.300 -0.000 0.000 1.205 3 P CA -0.761 62.339 63.100 -0.000 0.000 0.780 3 P CB -0.116 31.584 31.700 -0.000 0.000 0.858 4 P HA 0.027 4.447 4.420 -0.000 0.000 0.287 4 P C -0.989 176.311 177.300 -0.000 0.000 1.294 4 P CA -0.415 62.685 63.100 -0.000 0.000 0.776 4 P CB 0.265 31.965 31.700 -0.000 0.000 0.889 5 V N 5.796 125.710 119.914 -0.000 0.000 2.655 5 V HA -0.014 4.106 4.120 -0.000 0.000 0.300 5 V C -1.008 175.086 176.094 -0.000 0.000 1.044 5 V CA -1.465 60.835 62.300 -0.000 0.000 1.095 5 V CB -0.701 31.122 31.823 -0.000 0.000 0.952 5 V HN -0.046 8.144 8.190 -0.000 0.000 0.485 6 P HA 0.173 4.593 4.420 -0.000 0.000 0.269 6 P C -2.083 175.217 177.300 -0.000 0.000 1.215 6 P CA -1.210 61.890 63.100 -0.000 0.000 0.780 6 P CB -0.221 31.479 31.700 -0.000 0.000 0.898 7 P HA 0.097 4.517 4.420 -0.000 0.000 0.280 7 P C -1.044 176.256 177.300 -0.000 0.000 1.386 7 P CA -0.334 62.766 63.100 -0.000 0.000 0.899 7 P CB 0.075 31.775 31.700 -0.000 0.000 1.098 8 R N 4.174 124.674 120.500 -0.000 0.000 2.549 8 R HA 0.106 4.446 4.340 -0.000 0.000 0.259 8 R C -0.156 176.144 176.300 -0.000 0.000 1.095 8 R CA -0.909 55.191 56.100 -0.000 0.000 1.148 8 R CB 0.922 31.222 30.300 -0.000 0.000 1.181 8 R HN -0.025 8.245 8.270 -0.000 0.000 0.571 9 R N 0.086 120.586 120.500 -0.000 0.000 2.485 9 R HA 0.127 4.467 4.340 -0.000 0.000 0.235 9 R C -1.335 174.965 176.300 -0.000 0.000 1.306 9 R CA -0.646 55.454 56.100 -0.000 0.000 1.397 9 R CB 1.330 31.630 30.300 -0.000 0.000 1.416 9 R HN 0.208 8.478 8.270 -0.000 0.000 0.781 10 R N 0.000 120.500 120.500 -0.000 0.000 2.786 10 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 10 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 10 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 10 R HN 0.000 8.270 8.270 -0.000 0.000 0.535