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 1vj6_1_B DATA FIRST_RESID 205 DATA SEQUENCE YLVTSV 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 205 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 205 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 205 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 205 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 206 L N -0.107 121.238 121.223 0.205 0.000 0.649 206 L HA -0.234 4.168 4.340 0.103 0.000 0.356 206 L C -1.939 175.020 176.870 0.149 0.000 1.024 206 L CA 0.183 55.098 54.840 0.124 0.000 1.223 206 L CB 0.563 42.656 42.059 0.056 0.000 0.103 206 L HN -0.052 8.301 8.230 0.205 0.000 0.101 207 V N -3.625 116.341 119.914 0.087 0.000 5.791 207 V HA -0.304 3.847 4.120 0.052 0.000 0.239 207 V C -1.232 174.917 176.094 0.092 0.000 0.714 207 V CA 1.584 63.926 62.300 0.071 0.000 0.851 207 V CB -1.065 30.785 31.823 0.046 0.000 0.957 207 V HN -0.049 8.178 8.190 0.062 0.000 0.419 208 T N 7.425 122.018 114.554 0.064 0.000 2.840 208 T HA 0.279 4.668 4.350 0.064 0.000 0.287 208 T C -0.700 174.017 174.700 0.028 0.000 0.991 208 T CA -0.842 61.287 62.100 0.048 0.000 0.964 208 T CB 1.118 69.996 68.868 0.018 0.000 0.954 208 T HN -0.305 7.963 8.240 0.047 0.000 0.438 209 S N 7.052 122.767 115.700 0.025 0.000 2.488 209 S HA 0.053 4.532 4.470 0.015 0.000 0.278 209 S C -0.602 174.002 174.600 0.007 0.000 1.259 209 S CA 0.641 58.850 58.200 0.016 0.000 1.061 209 S CB 0.472 63.682 63.200 0.016 0.000 0.910 209 S HN 0.228 8.558 8.310 0.033 0.000 0.491 210 V N 0.000 119.917 119.914 0.005 0.000 2.409 210 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 210 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 210 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 210 V HN 0.000 8.194 8.190 0.006 0.000 0.556