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 1w9o_1_T DATA FIRST_RESID 2 DATA SEQUENCE NEYYV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.536 175.510 0.044 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 3 E N 0.268 120.438 120.200 -0.051 0.000 2.316 3 E HA 0.501 4.851 4.350 -0.000 0.000 0.258 3 E C -1.498 175.048 176.600 -0.090 0.000 0.952 3 E CA -0.654 55.796 56.400 0.083 0.000 0.818 3 E CB 1.999 31.740 29.700 0.068 0.000 1.260 3 E HN 0.386 nan 8.360 nan 0.000 0.416 4 Y N 0.616 120.949 120.300 0.056 0.000 2.373 4 Y HA 0.153 4.703 4.550 -0.001 0.000 0.327 4 Y C -1.083 174.883 175.900 0.111 0.000 1.036 4 Y CA -1.238 56.900 58.100 0.062 0.000 1.265 4 Y CB 0.930 39.405 38.460 0.026 0.000 1.108 4 Y HN 0.520 nan 8.280 nan 0.000 0.471 5 Y N 5.202 125.553 120.300 0.084 0.000 2.632 5 Y HA 0.393 4.943 4.550 0.000 0.000 0.329 5 Y C -0.250 175.696 175.900 0.077 0.000 1.174 5 Y CA -0.641 57.495 58.100 0.060 0.000 1.469 5 Y CB 0.148 38.622 38.460 0.023 0.000 1.242 5 Y HN 0.351 nan 8.280 nan 0.000 0.540 6 V N 0.000 119.836 119.914 -0.130 0.000 0.000 6 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 6 V CA 0.000 62.154 62.300 -0.243 0.000 0.000 6 V CB 0.000 31.793 31.823 -0.051 0.000 0.000 6 V HN 0.000 nan 8.190 nan 0.000 0.000