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 2g5l_1_X DATA FIRST_RESID 2 DATA SEQUENCE DVEAWL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.344 176.300 0.074 0.000 2.045 2 D CA 0.000 54.019 54.000 0.032 0.000 0.868 2 D CB 0.000 40.829 40.800 0.048 0.000 0.688 3 V N 2.431 122.380 119.914 0.059 0.000 2.343 3 V HA -0.185 3.935 4.120 0.000 0.000 0.247 3 V C 2.337 178.516 176.094 0.142 0.000 1.051 3 V CA 1.481 63.842 62.300 0.103 0.000 1.036 3 V CB -0.147 31.714 31.823 0.063 0.000 0.654 3 V HN 0.486 nan 8.190 nan 0.000 0.451 4 E N 0.558 120.813 120.200 0.091 0.000 2.118 4 E HA -0.207 4.143 4.350 0.000 0.000 0.195 4 E C 2.326 178.979 176.600 0.089 0.000 0.992 4 E CA 1.562 58.008 56.400 0.076 0.000 0.804 4 E CB -0.413 29.316 29.700 0.049 0.000 0.741 4 E HN 0.610 nan 8.360 nan 0.000 0.458 5 A N 1.129 124.015 122.820 0.110 0.000 1.968 5 A HA -0.128 4.192 4.320 0.000 0.000 0.217 5 A C 1.942 179.629 177.584 0.171 0.000 1.169 5 A CA 0.700 52.806 52.037 0.115 0.000 0.638 5 A CB -0.903 18.162 19.000 0.109 0.000 0.812 5 A HN 0.483 nan 8.150 nan 0.000 0.446 6 W N 0.628 121.928 121.300 -0.000 0.000 2.409 6 W HA 0.069 4.729 4.660 -0.000 0.000 0.299 6 W C 0.222 176.741 176.519 -0.000 0.000 1.203 6 W CA 0.621 57.966 57.345 -0.000 0.000 1.298 6 W CB -0.105 29.355 29.460 -0.000 0.000 1.127 6 W HN 0.128 nan 8.180 nan 0.000 0.528 7 L N 0.000 121.276 121.223 0.088 0.000 2.949 7 L HA 0.000 4.340 4.340 0.000 0.000 0.249 7 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 7 L CB 0.000 42.095 42.059 0.060 0.000 0.961 7 L HN 0.000 nan 8.230 nan 0.000 0.502