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 1b8q_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVKVDSV 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 V N -2.185 117.729 119.914 -0.000 0.000 3.043 2 V HA 0.410 4.530 4.120 -0.000 0.000 0.357 2 V C -0.363 175.731 176.094 -0.000 0.000 1.372 2 V CA 0.058 62.358 62.300 -0.000 0.000 1.214 2 V CB -0.168 31.655 31.823 -0.000 0.000 1.224 2 V HN -0.200 7.990 8.190 -0.000 0.000 0.507 3 K N -0.161 120.239 120.400 -0.000 0.000 2.703 3 K HA 0.260 4.580 4.320 -0.000 0.000 0.196 3 K C -0.320 176.280 176.600 -0.000 0.000 1.457 3 K CA 0.260 56.547 56.287 -0.000 0.000 1.115 3 K CB 1.040 33.540 32.500 -0.000 0.000 1.661 3 K HN -0.122 8.055 8.250 -0.000 0.073 0.552 4 V N 3.328 123.242 119.914 -0.000 0.000 2.403 4 V HA -0.146 3.974 4.120 -0.000 0.000 0.265 4 V C -0.766 175.328 176.094 -0.000 0.000 1.034 4 V CA 0.025 62.325 62.300 -0.000 0.000 1.036 4 V CB -0.283 31.540 31.823 -0.000 0.000 1.032 4 V HN -0.315 7.875 8.190 -0.000 0.000 0.478 5 D N 6.735 127.135 120.400 -0.000 0.000 2.193 5 D HA 0.141 4.781 4.640 -0.000 0.000 0.244 5 D C -0.561 175.739 176.300 -0.000 0.000 1.064 5 D CA -0.852 53.148 54.000 -0.000 0.000 0.845 5 D CB 1.777 42.577 40.800 -0.000 0.000 1.148 5 D HN -0.068 8.302 8.370 -0.000 0.000 0.464 6 S N 2.946 118.646 115.700 -0.000 0.000 2.439 6 S HA 0.214 4.684 4.470 -0.000 0.000 0.282 6 S C -0.243 174.357 174.600 -0.000 0.000 1.170 6 S CA -0.156 58.044 58.200 -0.000 0.000 1.054 6 S CB 0.269 63.469 63.200 -0.000 0.000 0.956 6 S HN 0.116 8.426 8.310 -0.000 0.000 0.490 7 V N 0.000 119.914 119.914 -0.000 0.000 2.409 7 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 7 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 7 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 7 V HN 0.000 8.190 8.190 -0.000 0.000 0.556