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 2h2f_1_B DATA FIRST_RESID 7 DATA SEQUENCE SRHKKLM 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 0.000 174.597 174.600 -0.004 0.000 1.055 7 S CA 0.000 58.256 58.200 0.094 0.000 1.107 7 S CB 0.000 63.229 63.200 0.048 0.000 0.593 8 R N 1.247 121.616 120.500 -0.218 0.000 2.328 8 R HA 0.035 4.375 4.340 0.000 0.000 0.207 8 R C 0.661 176.771 176.300 -0.316 0.000 1.056 8 R CA 1.250 57.169 56.100 -0.303 0.000 1.016 8 R CB -0.316 29.766 30.300 -0.364 0.000 0.872 8 R HN 0.598 nan 8.270 nan 0.000 0.471 9 H N -1.115 117.955 119.070 -0.000 0.000 2.652 9 H HA 0.249 4.805 4.556 -0.000 0.000 0.274 9 H C -0.047 175.281 175.328 -0.000 0.000 1.021 9 H CA -0.426 55.622 56.048 -0.000 0.000 1.187 9 H CB 0.149 29.911 29.762 -0.000 0.000 1.505 9 H HN -0.109 nan 8.280 nan 0.000 0.530 10 K N 2.022 122.505 120.400 0.139 0.000 2.205 10 K HA 0.129 4.449 4.320 0.000 0.000 0.279 10 K C -0.111 176.515 176.600 0.043 0.000 1.027 10 K CA -0.722 55.615 56.287 0.083 0.000 0.932 10 K CB 0.935 33.479 32.500 0.074 0.000 1.032 10 K HN 0.056 nan 8.250 nan 0.000 0.466 11 K N 5.390 125.810 120.400 0.034 0.000 2.378 11 K HA 0.168 4.488 4.320 0.000 0.000 0.288 11 K C -1.116 175.493 176.600 0.015 0.000 1.057 11 K CA -0.016 56.283 56.287 0.021 0.000 0.971 11 K CB 0.200 32.711 32.500 0.018 0.000 0.975 11 K HN 0.479 nan 8.250 nan 0.000 0.475 12 L N 4.400 125.629 121.223 0.010 0.000 2.424 12 L HA 0.507 4.847 4.340 0.000 0.000 0.258 12 L C -0.474 176.398 176.870 0.003 0.000 0.995 12 L CA -0.953 53.891 54.840 0.007 0.000 0.821 12 L CB 2.163 44.226 42.059 0.006 0.000 1.383 12 L HN 0.683 nan 8.230 nan 0.000 0.410 13 M N 0.000 119.602 119.600 0.003 0.000 2.572 13 M HA 0.000 4.480 4.480 0.000 0.000 0.227 13 M CA 0.000 55.301 55.300 0.001 0.000 0.988 13 M CB 0.000 32.601 32.600 0.002 0.000 1.302 13 M HN 0.000 nan 8.290 nan 0.000 0.411