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 5gch_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.311 109.111 108.800 -0.000 0.000 2.205 2 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.269 2 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.269 2 G C 0.306 175.206 174.900 -0.000 0.000 0.977 2 G CA 0.965 46.065 45.100 -0.000 0.000 0.652 2 G HN 2.623 10.913 8.290 -0.000 0.000 0.539 3 V N -0.209 119.705 119.914 -0.000 0.000 2.289 3 V HA 0.723 4.843 4.120 -0.000 0.000 0.272 3 V C -1.075 175.019 176.094 -0.000 0.000 1.026 3 V CA -2.019 60.281 62.300 -0.000 0.000 0.807 3 V CB 0.895 32.718 31.823 -0.000 0.000 1.044 3 V HN 0.103 8.293 8.190 -0.000 0.000 0.443 4 P HA 0.331 4.751 4.420 -0.000 0.000 0.270 4 P C 0.963 178.263 177.300 -0.000 0.000 1.221 4 P CA 0.498 63.598 63.100 -0.000 0.000 0.788 4 P CB 0.886 32.586 31.700 -0.000 0.000 0.904 5 A N 1.149 123.969 122.820 -0.000 0.000 1.984 5 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 5 A C 0.735 178.319 177.584 -0.000 0.000 1.173 5 A CA 0.871 52.908 52.037 -0.000 0.000 0.673 5 A CB -0.207 18.793 19.000 -0.000 0.000 0.830 5 A HN 0.439 8.589 8.150 -0.000 0.000 0.453 6 I N 1.830 122.400 120.570 -0.000 0.000 2.328 6 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 6 I C -0.800 175.317 176.117 -0.000 0.000 1.012 6 I CA -0.770 60.530 61.300 -0.000 0.000 1.195 6 I CB 0.609 38.609 38.000 -0.000 0.000 1.350 6 I HN 0.240 8.450 8.210 -0.000 0.000 0.464 7 Q N 7.078 126.878 119.800 -0.000 0.000 2.286 7 Q HA 0.274 4.614 4.340 -0.000 0.000 0.267 7 Q C -1.948 174.052 176.000 -0.000 0.000 1.028 7 Q CA -1.425 54.379 55.803 -0.000 0.000 0.901 7 Q CB 0.278 29.016 28.738 -0.000 0.000 1.183 7 Q HN 0.406 8.676 8.270 -0.000 0.000 0.392 8 P HA 0.098 4.518 4.420 -0.000 0.000 0.269 8 P C -0.626 176.674 177.300 -0.000 0.000 1.209 8 P CA -0.181 62.919 63.100 -0.000 0.000 0.776 8 P CB 0.662 32.362 31.700 -0.000 0.000 0.876 9 V N 3.781 123.695 119.914 -0.000 0.000 2.409 9 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 9 V C 0.324 176.418 176.094 -0.000 0.000 1.020 9 V CA -0.633 61.667 62.300 -0.000 0.000 0.848 9 V CB 1.415 33.238 31.823 -0.000 0.000 0.990 9 V HN 0.396 8.586 8.190 -0.000 0.000 0.430 10 L N 5.133 126.356 121.223 -0.000 0.000 2.257 10 L HA 0.846 5.186 4.340 -0.000 0.000 0.290 10 L C 0.447 177.317 176.870 -0.000 0.000 1.044 10 L CA 0.469 55.309 54.840 -0.000 0.000 0.810 10 L CB 0.899 42.958 42.059 -0.000 0.000 1.193 10 L HN 0.992 9.222 8.230 -0.000 0.000 0.425 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000