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 1c5z_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 4.270 4.340 -0.116 0.000 0.249 9 L C 0.000 176.752 176.870 -0.197 0.000 1.165 9 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 9 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 10 K N 0.025 120.307 120.400 -0.196 0.000 2.433 10 K HA 0.292 4.422 4.320 -0.318 0.000 0.252 10 K C -1.580 174.872 176.600 -0.246 0.000 1.015 10 K CA -0.623 55.534 56.287 -0.216 0.000 0.860 10 K CB 2.081 34.544 32.500 -0.062 0.000 1.359 10 K HN -0.482 7.681 8.250 -0.144 0.000 0.452 11 F N 0.318 120.268 119.950 -0.000 0.000 2.399 11 F HA 0.089 4.616 4.527 -0.000 0.000 0.342 11 F C 0.203 176.003 175.800 -0.000 0.000 1.106 11 F CA -0.003 57.997 58.000 -0.000 0.000 1.196 11 F CB 0.791 39.791 39.000 -0.000 0.000 1.163 11 F HN -0.054 8.255 8.300 0.014 0.000 0.547 12 Q N 2.675 122.586 119.800 0.186 0.000 2.397 12 Q HA 0.293 4.689 4.340 0.093 0.000 0.260 12 Q C -0.815 175.247 176.000 0.105 0.000 1.002 12 Q CA -1.258 54.606 55.803 0.103 0.000 0.716 12 Q CB 2.048 30.820 28.738 0.056 0.000 1.258 12 Q HN 0.209 8.606 8.270 0.212 0.000 0.477 13 C N 1.703 121.054 119.300 0.085 0.000 2.634 13 C HA -0.123 4.377 4.460 0.065 0.000 0.417 13 C C 1.427 176.442 174.990 0.042 0.000 1.334 13 C CA 1.345 60.396 59.018 0.055 0.000 1.829 13 C CB -0.994 26.761 27.740 0.026 0.000 2.665 13 C HN 0.761 9.039 8.230 0.080 0.000 0.614 14 G N 4.772 113.594 108.800 0.036 0.000 2.234 14 G HA2 -0.337 3.636 3.960 0.021 0.000 0.260 14 G HA3 -0.337 3.636 3.960 0.021 0.000 0.260 14 G C -0.779 174.138 174.900 0.029 0.000 0.987 14 G CA 0.082 45.198 45.100 0.027 0.000 0.625 14 G HN 0.449 8.761 8.290 0.037 0.000 0.532 15 Q N 1.241 121.063 119.800 0.038 0.000 2.293 15 Q HA 0.041 4.395 4.340 0.024 0.000 0.251 15 Q C -0.457 175.562 176.000 0.032 0.000 0.930 15 Q CA 0.430 56.251 55.803 0.031 0.000 0.893 15 Q CB 0.805 29.562 28.738 0.031 0.000 1.215 15 Q HN -0.485 7.725 8.270 0.048 0.089 0.425 16 K N 3.040 123.453 120.400 0.022 0.000 2.259 16 K HA 0.307 4.641 4.320 0.025 0.000 0.249 16 K C -0.237 176.371 176.600 0.014 0.000 0.942 16 K CA -0.464 55.835 56.287 0.019 0.000 0.816 16 K CB 1.066 33.575 32.500 0.015 0.000 1.155 16 K HN 0.256 8.517 8.250 0.018 0.000 0.428 17 T N 0.000 114.560 114.554 0.011 0.000 3.816 17 T HA 0.000 4.352 4.350 0.004 0.000 0.228 17 T CA 0.000 62.103 62.100 0.005 0.000 1.349 17 T CB 0.000 68.868 68.868 0.000 0.000 0.612 17 T HN 0.000 8.248 8.240 0.013 0.000 0.658