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 1gjc_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKT 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 9 L HA 0.000 4.280 4.340 -0.100 0.000 0.249 9 L C 0.000 176.772 176.870 -0.163 0.000 1.165 9 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 9 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 10 K N -0.036 120.268 120.400 -0.160 0.000 2.433 10 K HA 0.288 4.462 4.320 -0.243 0.000 0.252 10 K C -1.565 174.923 176.600 -0.186 0.000 1.015 10 K CA -0.610 55.579 56.287 -0.164 0.000 0.860 10 K CB 2.019 34.501 32.500 -0.030 0.000 1.359 10 K HN -0.455 7.724 8.250 -0.120 0.000 0.452 11 F N -0.002 119.948 119.950 -0.000 0.000 2.429 11 F HA 0.070 4.596 4.527 -0.000 0.000 0.348 11 F C -0.036 175.764 175.800 -0.000 0.000 1.109 11 F CA 0.352 58.352 58.000 -0.000 0.000 1.232 11 F CB 0.757 39.757 39.000 -0.000 0.000 1.157 11 F HN -0.088 8.291 8.300 0.131 0.000 0.564 12 Q N 2.951 122.868 119.800 0.193 0.000 2.414 12 Q HA 0.259 4.656 4.340 0.096 0.000 0.256 12 Q C -1.003 175.062 176.000 0.109 0.000 0.974 12 Q CA -1.046 54.820 55.803 0.106 0.000 0.723 12 Q CB 1.997 30.769 28.738 0.058 0.000 1.281 12 Q HN 0.123 8.527 8.270 0.222 0.000 0.470 13 C N 0.539 119.893 119.300 0.089 0.000 2.641 13 C HA -0.141 4.366 4.460 0.078 0.000 0.412 13 C C 1.625 176.643 174.990 0.046 0.000 1.312 13 C CA 1.302 60.356 59.018 0.060 0.000 1.838 13 C CB -0.501 27.254 27.740 0.024 0.000 2.682 13 C HN 0.532 8.811 8.230 0.081 0.000 0.627 14 G N 3.711 112.535 108.800 0.039 0.000 2.212 14 G HA2 -0.366 3.609 3.960 0.024 0.000 0.266 14 G HA3 -0.366 3.608 3.960 0.023 0.000 0.266 14 G C -0.914 174.005 174.900 0.031 0.000 0.978 14 G CA 0.367 45.485 45.100 0.029 0.000 0.632 14 G HN 0.382 8.697 8.290 0.041 0.000 0.537 15 Q N 1.110 120.934 119.800 0.040 0.000 2.274 15 Q HA 0.048 4.403 4.340 0.024 0.000 0.256 15 Q C -0.467 175.552 176.000 0.031 0.000 0.927 15 Q CA -0.130 55.692 55.803 0.032 0.000 0.939 15 Q CB 0.775 29.531 28.738 0.031 0.000 1.201 15 Q HN -0.449 7.767 8.270 0.053 0.085 0.426 16 K N 4.070 124.483 120.400 0.022 0.000 2.138 16 K HA 0.308 4.642 4.320 0.024 0.000 0.263 16 K C 0.032 176.639 176.600 0.012 0.000 0.965 16 K CA -0.366 55.932 56.287 0.019 0.000 0.868 16 K CB 0.979 33.488 32.500 0.015 0.000 1.083 16 K HN 0.343 8.604 8.250 0.018 0.000 0.443 17 T N 0.000 114.559 114.554 0.008 0.000 3.816 17 T HA 0.000 4.351 4.350 0.002 0.000 0.228 17 T CA 0.000 62.101 62.100 0.002 0.000 1.349 17 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 17 T HN 0.000 8.246 8.240 0.010 0.000 0.658