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 3ejh_1_E DATA FIRST_RESID 960 DATA SEQUENCE VVGLXGQRGE RGFXG 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 960 V HA 0.000 nan 4.120 nan 0.000 0.244 960 V C 0.000 176.095 176.094 0.002 0.000 1.182 960 V CA 0.000 62.301 62.300 0.001 0.000 1.235 960 V CB 0.000 31.824 31.823 0.001 0.000 1.184 961 V N 3.970 123.885 119.914 0.002 0.000 2.421 961 V HA 0.622 4.742 4.120 0.001 0.000 0.271 961 V C 1.522 177.617 176.094 0.002 0.000 1.031 961 V CA 0.944 63.246 62.300 0.002 0.000 1.032 961 V CB 0.082 31.906 31.823 0.002 0.000 1.009 961 V HN 0.673 nan 8.190 nan 0.000 0.477 962 G N 4.995 113.797 108.800 0.002 0.000 2.664 962 G HA2 0.376 4.336 3.960 0.001 0.000 0.242 962 G HA3 0.376 4.336 3.960 0.001 0.000 0.242 962 G C -0.001 174.900 174.900 0.001 0.000 1.225 962 G CA -0.633 44.468 45.100 0.002 0.000 0.849 962 G HN 0.615 nan 8.290 nan 0.000 0.581 966 Q N -0.860 118.923 119.800 -0.028 0.000 2.418 966 Q HA 0.682 5.022 4.340 0.001 0.000 0.282 966 Q C -0.816 175.148 176.000 -0.061 0.000 1.044 966 Q CA -0.919 54.852 55.803 -0.054 0.000 0.813 966 Q CB 2.532 31.231 28.738 -0.066 0.000 1.428 966 Q HN 0.873 nan 8.270 nan 0.000 0.402 967 R N 0.203 120.639 120.500 -0.107 0.000 2.764 967 R HA 0.947 5.288 4.340 0.001 0.000 0.270 967 R C -0.967 175.190 176.300 -0.238 0.000 1.014 967 R CA -0.762 55.280 56.100 -0.097 0.000 0.904 967 R CB 1.673 31.973 30.300 -0.000 0.000 1.236 967 R HN 0.658 nan 8.270 nan 0.000 0.466 968 G N -0.122 108.585 108.800 -0.155 0.000 2.606 968 G HA2 0.568 4.529 3.960 0.001 0.000 0.300 968 G HA3 0.568 4.529 3.960 0.001 0.000 0.300 968 G C -1.809 173.093 174.900 0.003 0.000 1.360 968 G CA -0.546 44.428 45.100 -0.210 0.000 0.783 968 G HN 0.943 nan 8.290 nan 0.000 0.484 969 E N -1.096 119.140 120.200 0.059 0.000 2.393 969 E HA 0.225 4.575 4.350 0.001 0.000 0.278 969 E C -1.235 175.427 176.600 0.104 0.000 1.171 969 E CA -1.087 55.366 56.400 0.088 0.000 0.904 969 E CB 0.799 30.572 29.700 0.123 0.000 1.309 969 E HN 0.479 nan 8.360 nan 0.000 0.423 970 R N 0.190 120.732 120.500 0.070 0.000 2.446 970 R HA 0.343 4.683 4.340 0.001 0.000 0.314 970 R C 0.782 177.127 176.300 0.076 0.000 1.003 970 R CA 1.464 57.601 56.100 0.063 0.000 1.018 970 R CB 0.241 30.564 30.300 0.038 0.000 0.945 970 R HN 0.895 nan 8.270 nan 0.000 0.419 971 G N 3.083 111.935 108.800 0.086 0.000 2.132 971 G HA2 -0.306 3.655 3.960 0.001 0.000 0.234 971 G HA3 -0.306 3.655 3.960 0.001 0.000 0.234 971 G C 0.142 175.094 174.900 0.086 0.000 0.989 971 G CA -0.209 44.931 45.100 0.068 0.000 0.676 971 G HN 0.594 nan 8.290 nan 0.000 0.522 974 G N 0.000 108.750 108.800 -0.084 0.000 0.000 974 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 974 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 974 G CA 0.000 45.269 45.100 0.281 0.000 0.000 974 G HN 0.000 nan 8.290 nan 0.000 0.000