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_C DATA FIRST_RESID 95 DATA SEQUENCE CDEVTSTT 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 95 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 95 C C 0.000 174.990 174.990 -0.000 0.000 1.270 95 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 95 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 96 D N 0.979 121.379 120.400 -0.000 0.000 2.340 96 D HA 0.508 5.148 4.640 -0.000 0.000 0.217 96 D C 0.570 176.870 176.300 -0.000 0.000 1.081 96 D CA 1.518 55.518 54.000 -0.000 0.000 0.842 96 D CB -0.117 40.683 40.800 -0.000 0.000 0.934 96 D HN 1.258 9.628 8.370 -0.000 0.000 0.511 97 E N -0.114 120.086 120.200 -0.000 0.000 2.384 97 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 97 E C 0.116 176.716 176.600 -0.000 0.000 1.012 97 E CA -0.260 56.140 56.400 -0.000 0.000 0.901 97 E CB 0.967 30.667 29.700 -0.000 0.000 0.967 97 E HN 0.421 8.781 8.360 -0.000 0.000 0.435 98 V N 3.398 123.312 119.914 -0.000 0.000 2.461 98 V HA 0.611 4.731 4.120 -0.000 0.000 0.275 98 V C 0.766 176.860 176.094 -0.000 0.000 1.047 98 V CA 0.373 62.673 62.300 -0.000 0.000 0.955 98 V CB 0.924 32.747 31.823 -0.000 0.000 0.988 98 V HN 1.069 9.259 8.190 -0.000 0.000 0.471 99 T N 1.227 115.781 114.554 -0.000 0.000 2.838 99 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 99 T C -0.502 174.198 174.700 -0.000 0.000 1.113 99 T CA -0.747 61.353 62.100 -0.000 0.000 1.008 99 T CB 1.987 70.855 68.868 -0.000 0.000 1.259 99 T HN 0.597 8.837 8.240 -0.000 0.000 0.520 100 S N -0.707 114.993 115.700 -0.000 0.000 2.568 100 S HA 0.534 5.004 4.470 -0.000 0.000 0.293 100 S C 1.247 175.847 174.600 -0.000 0.000 1.089 100 S CA 0.012 58.212 58.200 -0.000 0.000 0.945 100 S CB 1.447 64.647 63.200 -0.000 0.000 1.077 100 S HN 1.140 9.450 8.310 -0.000 0.000 0.485 101 T N 0.124 114.678 114.554 -0.000 0.000 3.085 101 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 101 T C 0.900 175.600 174.700 -0.000 0.000 1.127 101 T CA 1.032 63.132 62.100 -0.000 0.000 1.103 101 T CB -0.734 68.133 68.868 -0.000 0.000 0.921 101 T HN 0.767 9.007 8.240 -0.000 0.000 0.510 102 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