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 3l3g_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEFGAAFSF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.059 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 E N 1.277 121.518 120.200 0.069 0.000 2.408 2 E HA 0.104 4.454 4.350 0.000 0.000 0.259 2 E C -0.491 176.220 176.600 0.185 0.000 1.110 2 E CA 0.006 56.468 56.400 0.103 0.000 0.929 2 E CB 0.659 30.400 29.700 0.068 0.000 0.971 2 E HN 0.201 nan 8.360 nan 0.000 0.438 3 F N 1.149 121.107 119.950 0.014 0.000 2.445 3 F HA 0.257 4.784 4.527 -0.001 0.000 0.359 3 F C 1.139 176.938 175.800 -0.002 0.000 1.101 3 F CA -0.870 57.141 58.000 0.018 0.000 1.177 3 F CB 0.906 39.930 39.000 0.040 0.000 1.110 3 F HN 0.466 nan 8.300 nan 0.000 0.522 4 G N 4.584 113.353 108.800 -0.052 0.000 2.534 4 G HA2 0.163 4.123 3.960 0.000 0.000 0.217 4 G HA3 0.163 4.123 3.960 0.000 0.000 0.217 4 G C 0.307 174.918 174.900 -0.481 0.000 1.128 4 G CA 0.489 45.461 45.100 -0.213 0.000 0.784 4 G HN 0.840 nan 8.290 nan 0.000 0.542 5 A N 0.133 122.341 122.820 -1.020 0.000 2.260 5 A HA 0.797 5.117 4.320 0.000 0.000 0.308 5 A C 0.049 177.078 177.584 -0.926 0.000 1.254 5 A CA 0.200 51.615 52.037 -1.036 0.000 0.874 5 A CB 0.822 19.197 19.000 -1.042 0.000 1.153 5 A HN 0.892 nan 8.150 nan 0.000 0.527 6 A N 2.370 124.750 122.820 -0.732 0.000 2.371 6 A HA 0.829 5.149 4.320 0.000 0.000 0.311 6 A C -1.038 176.226 177.584 -0.534 0.000 1.068 6 A CA -0.433 51.344 52.037 -0.433 0.000 0.744 6 A CB 0.721 19.602 19.000 -0.197 0.000 1.239 6 A HN 0.668 nan 8.150 nan 0.000 0.435 7 F N 1.023 120.978 119.950 0.008 0.000 2.492 7 F HA 0.487 5.015 4.527 0.001 0.000 0.327 7 F C 0.946 176.810 175.800 0.105 0.000 1.079 7 F CA -0.286 57.739 58.000 0.040 0.000 0.967 7 F CB 2.225 41.254 39.000 0.049 0.000 1.169 7 F HN 0.510 nan 8.300 nan 0.000 0.472 8 S N 2.104 117.962 115.700 0.262 0.000 2.572 8 S HA 0.253 4.723 4.470 0.000 0.000 0.279 8 S C -0.130 174.682 174.600 0.354 0.000 1.341 8 S CA -0.656 57.676 58.200 0.220 0.000 1.043 8 S CB 0.266 63.545 63.200 0.132 0.000 0.887 8 S HN 0.234 nan 8.310 nan 0.000 0.516 9 F N 0.000 119.983 119.950 0.055 0.000 2.286 9 F HA 0.000 4.527 4.527 0.000 0.000 0.279 9 F CA 0.000 58.026 58.000 0.043 0.000 1.383 9 F CB 0.000 39.018 39.000 0.030 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574