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 2ckb_1_Q DATA FIRST_RESID 1 DATA SEQUENCE EQYKFYSV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.644 176.600 0.073 0.000 1.382 1 E CA 0.000 56.431 56.400 0.051 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 Q N 2.946 122.806 119.800 0.099 0.000 2.205 2 Q HA 0.351 4.691 4.340 -0.000 0.000 0.249 2 Q C -0.763 175.343 176.000 0.176 0.000 0.948 2 Q CA -0.606 55.289 55.803 0.154 0.000 0.895 2 Q CB 0.999 29.863 28.738 0.210 0.000 1.249 2 Q HN 0.532 nan 8.270 nan 0.000 0.458 3 Y N 1.367 121.660 120.300 -0.013 0.000 2.279 3 Y HA 0.105 4.655 4.550 0.000 0.000 0.350 3 Y C -0.360 175.536 175.900 -0.007 0.000 1.288 3 Y CA 0.412 58.418 58.100 -0.157 0.000 1.547 3 Y CB 0.716 38.842 38.460 -0.556 0.000 1.381 3 Y HN 0.538 nan 8.280 nan 0.000 0.630 4 K N 4.343 124.293 120.400 -0.750 0.000 2.961 4 K HA 0.181 4.501 4.320 -0.000 0.000 0.187 4 K C -1.173 175.124 176.600 -0.505 0.000 1.110 4 K CA -0.415 55.639 56.287 -0.389 0.000 0.968 4 K CB -0.200 32.114 32.500 -0.311 0.000 1.287 4 K HN 0.359 nan 8.250 nan 0.000 0.578 5 F N 0.949 120.692 119.950 -0.344 0.000 2.518 5 F HA -0.245 4.282 4.527 -0.000 0.000 0.329 5 F C 0.936 176.769 175.800 0.055 0.000 1.009 5 F CA 0.470 58.457 58.000 -0.021 0.000 1.248 5 F CB -0.182 38.885 39.000 0.111 0.000 0.933 5 F HN 0.283 nan 8.300 nan 0.000 0.625 6 Y N 0.788 121.195 120.300 0.179 0.000 2.519 6 Y HA 0.459 5.009 4.550 -0.000 0.000 0.324 6 Y C 0.517 176.487 175.900 0.116 0.000 1.214 6 Y CA -1.632 56.529 58.100 0.101 0.000 1.260 6 Y CB 1.110 39.623 38.460 0.087 0.000 1.311 6 Y HN 0.621 nan 8.280 nan 0.000 0.505 7 S N 0.142 115.548 115.700 -0.489 0.000 2.549 7 S HA 0.622 5.092 4.470 -0.000 0.000 0.260 7 S C -0.782 173.604 174.600 -0.358 0.000 1.217 7 S CA -0.385 57.583 58.200 -0.387 0.000 1.001 7 S CB 0.696 63.651 63.200 -0.408 0.000 1.059 7 S HN 0.433 nan 8.310 nan 0.000 0.537 8 V N 0.000 119.768 119.914 -0.243 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.217 62.300 -0.138 0.000 1.235 8 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556