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 1bai_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 0.000 176.316 176.300 0.027 0.000 0.893 1 R CA 0.000 56.111 56.100 0.018 0.000 0.921 1 R CB 0.000 30.310 30.300 0.017 0.000 0.687 2 V N 6.497 126.433 119.914 0.037 0.000 2.357 2 V HA 0.259 nan 4.120 nan 0.000 0.281 2 V C -0.046 176.104 176.094 0.094 0.000 1.015 2 V CA -0.132 62.203 62.300 0.059 0.000 0.827 2 V CB 0.990 32.837 31.823 0.040 0.000 1.018 2 V HN 0.410 8.622 8.190 0.036 0.000 0.432 3 L N 6.871 128.149 121.223 0.092 0.000 2.968 3 L HA 0.203 nan 4.340 nan 0.000 0.235 3 L C -0.615 176.320 176.870 0.109 0.000 1.323 3 L CA -0.721 54.171 54.840 0.085 0.000 1.159 3 L CB -1.497 40.587 42.059 0.042 0.000 1.523 3 L HN 0.234 8.510 8.230 0.075 0.000 0.468 4 F N 2.485 122.435 119.950 -0.000 0.000 2.538 4 F HA -0.079 4.448 4.527 -0.000 0.000 0.371 4 F C -0.275 175.525 175.800 -0.000 0.000 1.087 4 F CA 0.467 58.467 58.000 -0.000 0.000 1.250 4 F CB 0.990 39.990 39.000 -0.000 0.000 1.110 4 F HN -0.705 7.692 8.300 0.314 0.091 0.570 5 E N 6.487 126.312 120.200 -0.626 0.000 2.292 5 E HA 0.212 nan 4.350 nan 0.000 0.272 5 E C -1.895 174.383 176.600 -0.538 0.000 0.881 5 E CA -0.254 55.874 56.400 -0.454 0.000 0.754 5 E CB 2.004 31.584 29.700 -0.200 0.000 1.201 5 E HN 0.165 8.127 8.360 -0.663 0.000 0.425 6 A N 0.000 122.605 122.820 -0.358 0.000 2.254 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A CA 0.000 51.891 52.037 -0.244 0.000 0.836 6 A CB 0.000 18.857 19.000 -0.239 0.000 0.831 6 A HN 0.000 8.000 8.150 -0.250 0.000 0.486