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 1gj7_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 4.279 4.340 -0.101 0.000 0.249 9 L C 0.000 176.763 176.870 -0.178 0.000 1.165 9 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 9 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 10 K N 0.332 120.627 120.400 -0.174 0.000 2.395 10 K HA 0.249 4.383 4.320 -0.310 0.000 0.245 10 K C -1.538 174.930 176.600 -0.220 0.000 1.017 10 K CA -0.561 55.603 56.287 -0.205 0.000 0.852 10 K CB 1.969 34.434 32.500 -0.058 0.000 1.311 10 K HN -0.359 7.817 8.250 -0.124 0.000 0.452 11 F N 0.007 119.957 119.950 -0.000 0.000 2.471 11 F HA 0.056 4.583 4.527 -0.000 0.000 0.353 11 F C -0.258 175.542 175.800 -0.000 0.000 1.113 11 F CA 0.674 58.674 58.000 -0.000 0.000 1.262 11 F CB 0.541 39.541 39.000 -0.000 0.000 1.146 11 F HN -0.076 8.202 8.300 -0.037 0.000 0.578 12 Q N 3.108 123.027 119.800 0.198 0.000 2.589 12 Q HA 0.214 4.612 4.340 0.096 0.000 0.245 12 Q C -0.858 175.206 176.000 0.107 0.000 0.931 12 Q CA -1.036 54.832 55.803 0.107 0.000 0.730 12 Q CB 2.163 30.936 28.738 0.060 0.000 1.315 12 Q HN 0.061 8.473 8.270 0.237 0.000 0.469 13 C N 0.571 119.924 119.300 0.089 0.000 2.641 13 C HA -0.162 4.339 4.460 0.068 0.000 0.412 13 C C 1.640 176.655 174.990 0.043 0.000 1.312 13 C CA 1.508 60.559 59.018 0.056 0.000 1.838 13 C CB -0.600 27.152 27.740 0.021 0.000 2.682 13 C HN 0.531 8.812 8.230 0.085 0.000 0.627 14 G N 3.813 112.635 108.800 0.036 0.000 2.189 14 G HA2 -0.379 3.594 3.960 0.022 0.000 0.267 14 G HA3 -0.379 3.593 3.960 0.021 0.000 0.267 14 G C -0.988 173.930 174.900 0.030 0.000 0.975 14 G CA 0.440 45.556 45.100 0.027 0.000 0.644 14 G HN 0.400 8.711 8.290 0.035 0.000 0.537 15 Q N 1.369 121.193 119.800 0.040 0.000 2.278 15 Q HA 0.141 4.496 4.340 0.025 0.000 0.257 15 Q C -0.353 175.667 176.000 0.033 0.000 0.928 15 Q CA -0.300 55.523 55.803 0.033 0.000 0.932 15 Q CB 1.055 29.813 28.738 0.033 0.000 1.221 15 Q HN -0.530 7.702 8.270 0.054 0.070 0.434 16 K N 4.996 125.410 120.400 0.023 0.000 2.123 16 K HA 0.237 4.572 4.320 0.026 0.000 0.248 16 K C -0.305 176.303 176.600 0.014 0.000 0.969 16 K CA -0.808 55.491 56.287 0.021 0.000 0.882 16 K CB 0.840 33.350 32.500 0.016 0.000 1.080 16 K HN 0.262 8.523 8.250 0.019 0.000 0.441 17 T N 2.990 117.551 114.554 0.011 0.000 2.985 17 T HA 0.262 4.615 4.350 0.005 0.000 0.315 17 T C -1.703 172.999 174.700 0.004 0.000 1.001 17 T CA 0.060 62.163 62.100 0.005 0.000 1.016 17 T CB -0.088 68.781 68.868 0.001 0.000 0.993 17 T HN 0.066 8.314 8.240 0.013 0.000 0.454 18 L N 0.000 121.225 121.223 0.003 0.000 2.949 18 L HA 0.000 4.341 4.340 0.001 0.000 0.249 18 L CA 0.000 54.841 54.840 0.002 0.000 0.813 18 L CB 0.000 42.061 42.059 0.004 0.000 0.961 18 L HN 0.000 8.232 8.230 0.003 0.000 0.502