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 6gch_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 1.247 110.047 108.800 -0.000 0.000 2.198 2 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.260 2 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.260 2 G C -0.230 174.670 174.900 -0.000 0.000 1.025 2 G CA 0.450 45.550 45.100 -0.000 0.000 0.769 2 G HN 2.065 10.355 8.290 -0.000 0.000 0.507 3 V N 1.168 121.082 119.914 -0.000 0.000 2.380 3 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 3 V C -1.401 174.693 176.094 -0.000 0.000 1.011 3 V CA -1.512 60.788 62.300 -0.000 0.000 0.826 3 V CB 1.259 33.081 31.823 -0.000 0.000 1.040 3 V HN 0.259 8.449 8.190 -0.000 0.000 0.441 4 P HA 0.256 4.676 4.420 -0.000 0.000 0.267 4 P C 0.910 178.210 177.300 -0.000 0.000 1.200 4 P CA -0.114 62.986 63.100 -0.000 0.000 0.772 4 P CB 1.012 32.712 31.700 -0.000 0.000 0.855 5 A N 2.150 124.970 122.820 -0.000 0.000 2.067 5 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 5 A C 0.809 178.393 177.584 -0.000 0.000 1.156 5 A CA 0.812 52.849 52.037 -0.000 0.000 0.683 5 A CB -0.505 18.495 19.000 -0.000 0.000 0.808 5 A HN 0.550 8.700 8.150 -0.000 0.000 0.455 6 I N 0.079 120.649 120.570 -0.000 0.000 2.468 6 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 6 I C -0.987 175.130 176.117 -0.000 0.000 1.039 6 I CA -0.617 60.683 61.300 -0.000 0.000 1.074 6 I CB 1.967 39.967 38.000 -0.000 0.000 1.228 6 I HN 0.028 8.238 8.210 -0.000 0.000 0.436 7 Q N 6.857 126.657 119.800 -0.000 0.000 2.332 7 Q HA 0.291 4.631 4.340 -0.000 0.000 0.263 7 Q C -2.138 173.862 176.000 -0.000 0.000 0.979 7 Q CA -1.186 54.617 55.803 -0.000 0.000 0.885 7 Q CB 0.423 29.161 28.738 -0.000 0.000 1.218 7 Q HN 0.338 8.608 8.270 -0.000 0.000 0.405 8 P HA 0.049 4.469 4.420 -0.000 0.000 0.276 8 P C -1.298 176.002 177.300 -0.000 0.000 1.230 8 P CA -0.329 62.771 63.100 -0.000 0.000 0.776 8 P CB 0.850 32.550 31.700 -0.000 0.000 0.888 9 V N 5.312 125.226 119.914 -0.000 0.000 2.293 9 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 9 V C -0.297 175.798 176.094 -0.000 0.000 1.021 9 V CA -0.805 61.495 62.300 -0.000 0.000 0.815 9 V CB 0.236 32.059 31.823 -0.000 0.000 1.025 9 V HN 0.401 8.591 8.190 -0.000 0.000 0.448 10 L N 7.405 128.628 121.223 -0.000 0.000 2.448 10 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 10 L C 0.623 177.493 176.870 -0.000 0.000 1.201 10 L CA 1.087 55.927 54.840 -0.000 0.000 1.036 10 L CB -0.375 41.684 42.059 -0.000 0.000 1.325 10 L HN 1.035 9.265 8.230 -0.000 0.000 0.441 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