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 3hqi_1_C DATA FIRST_RESID 97 DATA SEQUENCE EVTSTT 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 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E C 0.000 176.600 176.600 -0.000 0.000 1.382 97 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 97 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 98 V N 2.998 122.912 119.914 -0.000 0.000 2.432 98 V HA 0.853 4.973 4.120 -0.000 0.000 0.275 98 V C 0.823 176.917 176.094 -0.000 0.000 1.043 98 V CA 0.485 62.785 62.300 -0.000 0.000 0.925 98 V CB 1.058 32.881 31.823 -0.000 0.000 0.985 98 V HN 1.185 9.375 8.190 -0.000 0.000 0.466 99 T N 1.134 115.688 114.554 -0.000 0.000 2.838 99 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 99 T C -0.514 174.186 174.700 -0.000 0.000 1.113 99 T CA -0.765 61.335 62.100 -0.000 0.000 1.008 99 T CB 1.985 70.853 68.868 -0.000 0.000 1.259 99 T HN 0.575 8.815 8.240 -0.000 0.000 0.520 100 S N -0.501 115.199 115.700 -0.000 0.000 2.513 100 S HA 0.507 4.977 4.470 -0.000 0.000 0.299 100 S C 1.376 175.976 174.600 -0.000 0.000 1.087 100 S CA 0.023 58.223 58.200 -0.000 0.000 1.012 100 S CB 1.367 64.567 63.200 -0.000 0.000 1.044 100 S HN 1.115 9.425 8.310 -0.000 0.000 0.485 101 T N 0.597 115.151 114.554 -0.000 0.000 2.962 101 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 101 T C 1.076 175.776 174.700 -0.000 0.000 1.088 101 T CA 1.348 63.448 62.100 -0.000 0.000 1.127 101 T CB -0.774 68.094 68.868 -0.000 0.000 0.883 101 T HN 0.768 9.008 8.240 -0.000 0.000 0.493 102 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