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 3hql_1_D DATA FIRST_RESID 96 DATA SEQUENCE DEVTSTT 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 96 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 96 D C 0.000 176.300 176.300 -0.000 0.000 2.045 96 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 96 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 97 E N 0.215 120.415 120.200 -0.000 0.000 2.376 97 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 97 E C 0.368 176.968 176.600 -0.000 0.000 1.009 97 E CA 0.004 56.404 56.400 -0.000 0.000 0.902 97 E CB 1.046 30.746 29.700 -0.000 0.000 0.972 97 E HN 0.844 9.204 8.360 -0.000 0.000 0.439 98 V N 3.543 123.457 119.914 -0.000 0.000 2.461 98 V HA 0.594 4.714 4.120 -0.000 0.000 0.275 98 V C 0.784 176.878 176.094 -0.000 0.000 1.047 98 V CA 0.349 62.649 62.300 -0.000 0.000 0.955 98 V CB 0.883 32.706 31.823 -0.000 0.000 0.988 98 V HN 1.049 9.239 8.190 -0.000 0.000 0.471 99 T N 1.230 115.784 114.554 -0.000 0.000 2.838 99 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 99 T C -0.476 174.224 174.700 -0.000 0.000 1.113 99 T CA -0.741 61.358 62.100 -0.000 0.000 1.008 99 T CB 1.984 70.852 68.868 -0.000 0.000 1.259 99 T HN 0.589 8.829 8.240 -0.000 0.000 0.520 100 S N -0.668 115.032 115.700 -0.000 0.000 2.566 100 S HA 0.535 5.005 4.470 -0.000 0.000 0.298 100 S C 1.280 175.880 174.600 -0.000 0.000 1.083 100 S CA -0.008 58.192 58.200 -0.000 0.000 0.978 100 S CB 1.390 64.590 63.200 -0.000 0.000 1.073 100 S HN 1.124 9.434 8.310 -0.000 0.000 0.491 101 T N 0.014 114.568 114.554 -0.000 0.000 3.118 101 T HA 0.158 4.508 4.350 -0.000 0.000 0.260 101 T C 0.852 175.552 174.700 -0.000 0.000 1.139 101 T CA 0.923 63.023 62.100 -0.000 0.000 1.085 101 T CB -0.756 68.112 68.868 -0.000 0.000 0.934 101 T HN 0.752 8.992 8.240 -0.000 0.000 0.518 102 T N 0.000 114.554 114.554 -0.000 0.000 3.816 102 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 102 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 102 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 102 T HN 0.000 8.240 8.240 -0.000 0.000 0.658