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 1gj9_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKTL 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 4.282 4.340 -0.097 0.000 0.249 9 L C 0.000 176.767 176.870 -0.172 0.000 1.165 9 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 9 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 10 K N 0.166 120.468 120.400 -0.164 0.000 2.395 10 K HA 0.288 4.408 4.320 -0.334 0.000 0.245 10 K C -1.527 174.955 176.600 -0.197 0.000 1.017 10 K CA -0.609 55.552 56.287 -0.210 0.000 0.852 10 K CB 1.942 34.398 32.500 -0.074 0.000 1.311 10 K HN -0.391 7.793 8.250 -0.110 0.000 0.452 11 F N 0.451 120.401 119.950 -0.000 0.000 2.484 11 F HA 0.054 4.581 4.527 -0.000 0.000 0.360 11 F C -0.080 175.720 175.800 -0.000 0.000 1.101 11 F CA 0.535 58.535 58.000 -0.000 0.000 1.251 11 F CB 0.488 39.488 39.000 -0.000 0.000 1.132 11 F HN -0.117 8.113 8.300 -0.115 0.000 0.570 12 Q N 4.095 124.016 119.800 0.203 0.000 2.695 12 Q HA 0.254 4.651 4.340 0.096 0.000 0.246 12 Q C -0.631 175.430 176.000 0.102 0.000 0.961 12 Q CA -1.198 54.669 55.803 0.108 0.000 0.708 12 Q CB 1.978 30.754 28.738 0.063 0.000 1.282 12 Q HN 0.212 8.626 8.270 0.240 0.000 0.482 13 C N 1.205 120.553 119.300 0.081 0.000 2.550 13 C HA -0.171 4.319 4.460 0.049 0.000 0.406 13 C C 1.599 176.611 174.990 0.036 0.000 1.366 13 C CA 1.409 60.453 59.018 0.044 0.000 1.712 13 C CB -0.830 26.917 27.740 0.012 0.000 2.613 13 C HN 0.711 8.988 8.230 0.079 0.000 0.608 14 G N 3.894 112.711 108.800 0.029 0.000 2.189 14 G HA2 -0.376 3.594 3.960 0.017 0.000 0.267 14 G HA3 -0.376 3.594 3.960 0.017 0.000 0.267 14 G C -0.973 173.943 174.900 0.027 0.000 0.975 14 G CA 0.395 45.509 45.100 0.022 0.000 0.644 14 G HN 0.400 8.705 8.290 0.025 0.000 0.537 15 Q N 1.590 121.414 119.800 0.039 0.000 2.278 15 Q HA 0.147 4.502 4.340 0.025 0.000 0.257 15 Q C -0.364 175.657 176.000 0.035 0.000 0.928 15 Q CA -0.280 55.543 55.803 0.034 0.000 0.932 15 Q CB 1.020 29.779 28.738 0.035 0.000 1.221 15 Q HN -0.492 7.729 8.270 0.051 0.080 0.434 16 K N 4.829 125.244 120.400 0.025 0.000 2.139 16 K HA 0.258 4.595 4.320 0.029 0.000 0.243 16 K C -0.334 176.277 176.600 0.018 0.000 0.983 16 K CA -0.883 55.418 56.287 0.023 0.000 0.890 16 K CB 0.860 33.371 32.500 0.018 0.000 1.090 16 K HN 0.259 8.522 8.250 0.021 0.000 0.445 17 T N 2.304 116.867 114.554 0.015 0.000 3.066 17 T HA 0.245 4.600 4.350 0.008 0.000 0.318 17 T C -1.710 172.994 174.700 0.006 0.000 0.979 17 T CA 0.122 62.227 62.100 0.009 0.000 1.025 17 T CB -0.031 68.841 68.868 0.006 0.000 1.002 17 T HN 0.045 8.294 8.240 0.016 0.000 0.453 18 L N 0.000 121.226 121.223 0.005 0.000 2.949 18 L HA 0.000 4.342 4.340 0.004 0.000 0.249 18 L CA 0.000 54.843 54.840 0.004 0.000 0.813 18 L CB 0.000 42.062 42.059 0.005 0.000 0.961 18 L HN 0.000 8.233 8.230 0.005 0.000 0.502