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 2grl_1_E DATA FIRST_RESID 1 DATA SEQUENCE AITLIFI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 I N 2.447 123.020 120.570 0.005 0.000 2.377 2 I HA 0.248 4.408 4.170 -0.016 0.000 0.282 2 I C 0.347 176.468 176.117 0.007 0.000 1.091 2 I CA -0.183 61.119 61.300 0.003 0.000 1.207 2 I CB 1.025 39.028 38.000 0.004 0.000 1.429 2 I HN 0.613 nan 8.210 nan 0.000 0.491 3 T N 6.205 120.760 114.554 0.002 0.000 2.898 3 T HA 0.397 4.737 4.350 -0.016 0.000 0.301 3 T C 0.067 174.765 174.700 -0.004 0.000 1.049 3 T CA 0.031 62.135 62.100 0.006 0.000 1.095 3 T CB 0.855 69.723 68.868 0.000 0.000 0.976 3 T HN 0.297 nan 8.240 nan 0.000 0.539 4 L N 3.137 124.373 121.223 0.022 0.000 2.333 4 L HA 0.562 4.892 4.340 -0.016 0.000 0.280 4 L C -0.405 176.442 176.870 -0.038 0.000 1.004 4 L CA -0.631 54.211 54.840 0.002 0.000 0.820 4 L CB 1.366 43.538 42.059 0.189 0.000 1.247 4 L HN 0.477 nan 8.230 nan 0.000 0.416 5 I N 3.200 123.611 120.570 -0.265 0.000 2.406 5 I HA 0.389 4.549 4.170 -0.016 0.000 0.290 5 I C -1.221 174.588 176.117 -0.513 0.000 0.999 5 I CA -0.379 60.788 61.300 -0.222 0.000 1.124 5 I CB 1.776 39.688 38.000 -0.147 0.000 1.289 5 I HN 0.409 nan 8.210 nan 0.000 0.441 6 F N 7.085 127.035 119.950 -0.000 0.000 2.553 6 F HA 0.528 5.055 4.527 -0.000 0.000 0.335 6 F C 0.025 175.825 175.800 -0.000 0.000 1.148 6 F CA -0.313 57.687 58.000 -0.000 0.000 0.963 6 F CB 1.197 40.197 39.000 -0.000 0.000 1.217 6 F HN 0.141 nan 8.300 nan 0.000 0.441 7 I N 0.000 120.638 120.570 0.114 0.000 2.984 7 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 7 I CA 0.000 61.343 61.300 0.072 0.000 1.566 7 I CB 0.000 38.016 38.000 0.026 0.000 1.214 7 I HN 0.000 nan 8.210 nan 0.000 0.494