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 1a8k_1_C DATA FIRST_RESID 1 DATA SEQUENCE RVLFEA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.029 0.000 0.893 1 R CA 0.000 56.113 56.100 0.021 0.000 0.921 1 R CB 0.000 30.311 30.300 0.019 0.000 0.687 2 V N 3.359 123.297 119.914 0.041 0.000 2.318 2 V HA 0.264 nan 4.120 nan 0.000 0.271 2 V C 0.552 176.696 176.094 0.084 0.000 1.030 2 V CA -0.445 61.892 62.300 0.062 0.000 0.844 2 V CB 0.066 31.927 31.823 0.062 0.000 1.015 2 V HN 0.394 8.608 8.190 0.040 0.000 0.460 3 L N 7.451 128.718 121.223 0.072 0.000 2.939 3 L HA 0.163 nan 4.340 nan 0.000 0.239 3 L C -0.583 176.320 176.870 0.055 0.000 1.325 3 L CA -0.742 54.129 54.840 0.051 0.000 1.170 3 L CB -1.779 40.292 42.059 0.020 0.000 1.538 3 L HN 0.304 8.572 8.230 0.062 0.000 0.452 4 F N 1.916 121.866 119.950 -0.000 0.000 2.529 4 F HA -0.066 4.461 4.527 -0.000 0.000 0.365 4 F C 0.092 175.892 175.800 -0.000 0.000 1.102 4 F CA 0.724 58.724 58.000 -0.000 0.000 1.271 4 F CB 1.109 40.109 39.000 -0.000 0.000 1.120 4 F HN -0.652 7.709 8.300 0.252 0.090 0.579 5 E N 7.075 126.685 120.200 -0.983 0.000 2.308 5 E HA 0.208 nan 4.350 nan 0.000 0.275 5 E C -1.929 174.223 176.600 -0.747 0.000 0.890 5 E CA -0.374 55.621 56.400 -0.674 0.000 0.754 5 E CB 1.766 31.275 29.700 -0.319 0.000 1.207 5 E HN 0.097 7.873 8.360 -0.973 0.000 0.426 6 A N 0.000 122.531 122.820 -0.482 0.000 2.254 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A CA 0.000 51.868 52.037 -0.281 0.000 0.836 6 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 6 A HN 0.000 7.943 8.150 -0.345 0.000 0.486