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 3d81_1_C DATA FIRST_RESID 7 DATA SEQUENCE SRHKXLMF 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.452 174.600 -0.246 0.000 1.055 7 S CA 0.000 58.062 58.200 -0.230 0.000 1.107 7 S CB 0.000 62.921 63.200 -0.465 0.000 0.593 8 R N 0.196 120.442 120.500 -0.424 0.000 2.549 8 R HA 0.282 4.622 4.340 -0.001 0.000 0.399 8 R C -0.532 175.687 176.300 -0.135 0.000 0.964 8 R CA 0.446 56.416 56.100 -0.218 0.000 1.173 8 R CB 0.216 30.425 30.300 -0.153 0.000 1.535 8 R HN 0.703 nan 8.270 nan 0.000 0.551 9 H N -1.943 117.132 119.070 0.007 0.000 2.665 9 H HA 0.451 5.007 4.556 -0.002 0.000 0.248 9 H C -0.484 174.848 175.328 0.008 0.000 1.175 9 H CA -0.844 55.209 56.048 0.008 0.000 0.952 9 H CB -0.099 29.667 29.762 0.006 0.000 1.883 9 H HN -0.146 nan 8.280 nan 0.000 0.623 13 M N 2.326 121.958 119.600 0.053 0.000 2.241 13 M HA 0.394 4.874 4.480 -0.001 0.000 0.335 13 M C 0.173 176.542 176.300 0.115 0.000 1.122 13 M CA -0.108 55.264 55.300 0.121 0.000 1.164 13 M CB 0.486 33.134 32.600 0.079 0.000 1.459 13 M HN 0.282 nan 8.290 nan 0.000 0.461 14 F N 0.000 119.950 119.950 0.000 0.000 2.286 14 F HA 0.000 4.527 4.527 0.000 0.000 0.279 14 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 14 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574