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 1o9s_1_K DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 R N 1.199 121.696 120.500 -0.005 0.000 4.806 2 R HA 0.172 4.512 4.340 0.000 0.000 0.194 2 R C 0.476 176.775 176.300 -0.002 0.000 2.211 2 R CA 1.035 57.133 56.100 -0.004 0.000 1.801 2 R CB -0.779 29.519 30.300 -0.003 0.000 1.251 2 R HN 0.896 nan 8.270 nan 0.000 0.747 6 T N 0.972 115.529 114.554 0.005 0.000 2.905 6 T HA 0.244 4.595 4.350 0.000 0.000 0.299 6 T C 0.528 175.233 174.700 0.009 0.000 1.024 6 T CA 0.545 62.647 62.100 0.004 0.000 1.151 6 T CB 0.381 69.247 68.868 -0.003 0.000 0.987 6 T HN 0.335 nan 8.240 nan 0.000 0.535 7 A N 5.571 128.400 122.820 0.016 0.000 2.540 7 A HA 0.296 4.617 4.320 0.000 0.000 0.239 7 A C 0.745 178.338 177.584 0.015 0.000 1.061 7 A CA -0.089 51.968 52.037 0.033 0.000 0.758 7 A CB 0.100 19.124 19.000 0.040 0.000 0.991 7 A HN 0.957 nan 8.150 nan 0.000 0.502 8 R N 0.485 121.003 120.500 0.031 0.000 2.528 8 R HA 0.390 4.730 4.340 0.000 0.000 0.271 8 R C -0.419 175.801 176.300 -0.134 0.000 1.056 8 R CA -0.550 55.492 56.100 -0.096 0.000 1.117 8 R CB 0.582 30.780 30.300 -0.169 0.000 1.085 8 R HN 0.638 nan 8.270 nan 0.000 0.530 9 K N 1.900 122.125 120.400 -0.290 0.000 2.206 9 K HA 0.269 4.590 4.320 0.000 0.000 0.264 9 K C -1.676 174.678 176.600 -0.409 0.000 0.967 9 K CA -0.171 56.000 56.287 -0.194 0.000 0.844 9 K CB 0.794 33.226 32.500 -0.113 0.000 1.099 9 K HN 0.358 nan 8.250 nan 0.000 0.441 10 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 10 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 10 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 10 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758