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 1yph_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL SG 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 -0.210 108.590 108.800 -0.000 0.000 2.175 2 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.265 2 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.265 2 G C -0.163 174.737 174.900 -0.000 0.000 0.979 2 G CA 0.554 45.654 45.100 -0.000 0.000 0.663 2 G HN 1.993 10.283 8.290 -0.000 0.000 0.533 3 V N 1.799 121.713 119.914 -0.000 0.000 2.289 3 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 3 V C -1.528 174.566 176.094 -0.000 0.000 1.026 3 V CA -1.554 60.746 62.300 -0.000 0.000 0.807 3 V CB 1.197 33.020 31.823 -0.000 0.000 1.044 3 V HN 0.213 8.403 8.190 -0.000 0.000 0.443 4 P HA 0.194 4.614 4.420 -0.000 0.000 0.265 4 P C 0.958 178.258 177.300 -0.000 0.000 1.193 4 P CA 0.007 63.107 63.100 -0.000 0.000 0.765 4 P CB 1.064 32.764 31.700 -0.000 0.000 0.823 5 A N 3.450 126.270 122.820 -0.000 0.000 2.015 5 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 5 A C 0.984 178.568 177.584 -0.000 0.000 1.163 5 A CA 0.847 52.884 52.037 -0.000 0.000 0.646 5 A CB -0.598 18.402 19.000 -0.000 0.000 0.806 5 A HN 0.585 8.735 8.150 -0.000 0.000 0.448 6 I N 0.635 121.205 120.570 -0.000 0.000 2.337 6 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 6 I C 0.182 176.299 176.117 -0.000 0.000 1.041 6 I CA -0.304 60.996 61.300 -0.000 0.000 1.199 6 I CB 1.168 39.168 38.000 -0.000 0.000 1.370 6 I HN 0.300 8.510 8.210 -0.000 0.000 0.470 7 Q N 8.170 127.970 119.800 -0.000 0.000 2.300 7 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 7 Q C -2.012 173.988 176.000 -0.000 0.000 1.033 7 Q CA -1.344 54.459 55.803 -0.000 0.000 0.903 7 Q CB 0.805 29.543 28.738 -0.000 0.000 1.195 7 Q HN 0.364 8.634 8.270 -0.000 0.000 0.386 8 P HA 0.087 4.507 4.420 -0.000 0.000 0.275 8 P C -1.186 176.114 177.300 -0.000 0.000 1.228 8 P CA -0.265 62.835 63.100 -0.000 0.000 0.786 8 P CB 0.922 32.622 31.700 -0.000 0.000 0.927 9 V N 3.892 123.806 119.914 -0.000 0.000 2.328 9 V HA 0.244 4.364 4.120 -0.000 0.000 0.278 9 V C 0.392 176.486 176.094 -0.000 0.000 1.021 9 V CA -0.535 61.765 62.300 -0.000 0.000 0.838 9 V CB 0.794 32.617 31.823 -0.000 0.000 0.999 9 V HN 0.349 8.539 8.190 -0.000 0.000 0.447 10 L N 4.181 125.404 121.223 -0.000 0.000 2.295 10 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 10 L C 1.436 178.306 176.870 -0.000 0.000 1.035 10 L CA -0.206 54.634 54.840 -0.000 0.000 0.806 10 L CB 1.691 43.750 42.059 -0.000 0.000 1.214 10 L HN 0.719 8.949 8.230 -0.000 0.000 0.426 11 S N 1.243 116.943 115.700 -0.000 0.000 2.414 11 S HA 0.332 4.802 4.470 -0.000 0.000 0.227 11 S C 0.946 175.546 174.600 -0.000 0.000 1.022 11 S CA 0.291 58.491 58.200 -0.000 0.000 0.958 11 S CB -0.109 63.090 63.200 -0.000 0.000 0.797 11 S HN 1.186 9.496 8.310 -0.000 0.000 0.493 12 G N 0.000 108.800 108.800 -0.000 0.000 5.446 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.925