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 3l3q_1_B DATA FIRST_RESID 7 DATA SEQUENCE PFKKKRREA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.403 177.300 0.172 0.000 1.155 7 P CA 0.000 63.158 63.100 0.097 0.000 0.800 7 P CB 0.000 31.739 31.700 0.064 0.000 0.726 8 F N 3.837 123.787 119.950 -0.000 0.000 1.956 8 F HA -0.258 4.269 4.527 -0.000 0.000 0.458 8 F C 2.021 177.821 175.800 -0.000 0.000 0.859 8 F CA 0.774 58.774 58.000 -0.000 0.000 0.975 8 F CB 0.444 39.444 39.000 -0.000 0.000 0.757 8 F HN 0.351 nan 8.300 nan 0.000 0.495 9 K N 2.972 123.361 120.400 -0.017 0.000 2.228 9 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 9 K C 0.284 176.787 176.600 -0.161 0.000 1.045 9 K CA 1.409 57.644 56.287 -0.087 0.000 0.931 9 K CB -0.036 32.414 32.500 -0.083 0.000 0.727 9 K HN 0.489 nan 8.250 nan 0.000 0.458 10 K N 0.530 120.722 120.400 -0.346 0.000 2.498 10 K HA 0.362 4.682 4.320 -0.000 0.000 0.254 10 K C -1.332 175.028 176.600 -0.399 0.000 0.933 10 K CA -0.666 55.422 56.287 -0.331 0.000 0.806 10 K CB 2.463 34.750 32.500 -0.354 0.000 1.301 10 K HN -0.151 nan 8.250 nan 0.000 0.432 11 K N 2.045 122.361 120.400 -0.140 0.000 2.507 11 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 11 K C -0.951 175.660 176.600 0.018 0.000 0.943 11 K CA -0.787 55.516 56.287 0.026 0.000 0.808 11 K CB 2.415 34.962 32.500 0.078 0.000 1.142 11 K HN 0.365 nan 8.250 nan 0.000 0.426 12 R N 1.653 122.190 120.500 0.063 0.000 2.594 12 R HA 0.140 4.480 4.340 -0.000 0.000 0.272 12 R C -0.228 176.101 176.300 0.048 0.000 1.074 12 R CA -0.218 55.910 56.100 0.047 0.000 1.105 12 R CB 0.676 31.017 30.300 0.067 0.000 1.008 12 R HN 0.440 nan 8.270 nan 0.000 0.472 13 R N 3.074 123.592 120.500 0.029 0.000 2.296 13 R HA 0.074 4.413 4.340 -0.000 0.000 0.327 13 R C -0.720 175.595 176.300 0.025 0.000 1.137 13 R CA -0.115 56.001 56.100 0.026 0.000 1.020 13 R CB 0.456 30.766 30.300 0.017 0.000 1.110 13 R HN 0.627 nan 8.270 nan 0.000 0.499 14 E N 3.024 123.241 120.200 0.029 0.000 2.227 14 E HA 0.495 4.845 4.350 -0.000 0.000 0.268 14 E C -0.534 176.077 176.600 0.018 0.000 0.990 14 E CA -0.052 56.363 56.400 0.025 0.000 0.856 14 E CB 1.460 31.179 29.700 0.031 0.000 1.159 14 E HN 0.776 nan 8.360 nan 0.000 0.401 15 A N 0.000 122.829 122.820 0.015 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.043 52.037 0.011 0.000 0.836 15 A CB 0.000 19.006 19.000 0.009 0.000 0.831 15 A HN 0.000 nan 8.150 nan 0.000 0.486