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 3gjo_1_E DATA FIRST_RESID 5475 DATA SEQUENCE KPSKIPTPQR K 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 5475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5475 K C 0.000 176.600 176.600 -0.000 0.000 0.988 5475 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5475 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5476 P HA 0.186 4.606 4.420 -0.000 0.000 0.271 5476 P C -0.826 176.475 177.300 -0.000 0.000 1.216 5476 P CA -0.178 62.922 63.100 -0.000 0.000 0.776 5476 P CB 1.623 33.323 31.700 -0.000 0.000 0.881 5477 S N 1.677 117.377 115.700 -0.000 0.000 2.562 5477 S HA 0.086 4.556 4.470 -0.000 0.000 0.281 5477 S C 0.657 175.257 174.600 -0.000 0.000 1.333 5477 S CA -0.210 57.989 58.200 -0.000 0.000 1.052 5477 S CB 0.086 63.286 63.200 -0.000 0.000 0.884 5477 S HN 0.226 8.536 8.310 -0.000 0.000 0.506 5478 K N 3.843 124.243 120.400 -0.000 0.000 2.537 5478 K HA 0.345 4.665 4.320 -0.000 0.000 0.206 5478 K C -0.349 176.251 176.600 -0.000 0.000 1.041 5478 K CA -0.119 56.168 56.287 -0.000 0.000 1.090 5478 K CB -0.011 32.489 32.500 -0.000 0.000 0.833 5478 K HN 0.628 8.878 8.250 -0.000 0.000 0.493 5479 I N 3.410 123.980 120.570 -0.000 0.000 2.517 5479 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 5479 I C -1.784 174.333 176.117 -0.000 0.000 1.106 5479 I CA -1.696 59.604 61.300 -0.000 0.000 1.402 5479 I CB 0.103 38.103 38.000 -0.000 0.000 1.399 5479 I HN -0.169 8.041 8.210 -0.000 0.000 0.535 5480 P HA -0.051 4.369 4.420 -0.000 0.000 0.259 5480 P C -0.309 176.991 177.300 -0.000 0.000 1.163 5480 P CA 0.336 63.436 63.100 -0.000 0.000 0.760 5480 P CB 0.146 31.846 31.700 -0.000 0.000 0.762 5481 T N 0.970 115.524 114.554 -0.000 0.000 2.942 5481 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 5481 T C -2.470 172.230 174.700 -0.000 0.000 1.044 5481 T CA -2.219 59.881 62.100 -0.000 0.000 1.023 5481 T CB 0.216 69.084 68.868 -0.000 0.000 1.123 5481 T HN 0.050 8.290 8.240 -0.000 0.000 0.512 5482 P HA 0.144 4.564 4.420 -0.000 0.000 0.262 5482 P C -0.008 177.292 177.300 -0.000 0.000 1.182 5482 P CA -0.261 62.839 63.100 -0.000 0.000 0.761 5482 P CB 0.270 31.970 31.700 -0.000 0.000 0.795 5483 Q N 2.879 122.679 119.800 -0.000 0.000 2.368 5483 Q HA 0.208 4.548 4.340 -0.000 0.000 0.237 5483 Q C 0.266 176.266 176.000 -0.000 0.000 0.987 5483 Q CA -0.845 54.958 55.803 -0.000 0.000 0.896 5483 Q CB 0.932 29.670 28.738 -0.000 0.000 1.241 5483 Q HN 0.459 8.729 8.270 -0.000 0.000 0.485 5484 R N 0.701 121.201 120.500 -0.000 0.000 2.637 5484 R HA 0.307 4.647 4.340 -0.000 0.000 0.269 5484 R C -0.639 175.661 176.300 -0.000 0.000 1.089 5484 R CA -0.521 55.579 56.100 -0.000 0.000 1.177 5484 R CB 0.675 30.975 30.300 -0.000 0.000 1.091 5484 R HN 0.587 8.857 8.270 -0.000 0.000 0.540 5485 K N 0.000 120.400 120.400 -0.000 0.000 0.000 5485 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 5485 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 5485 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 5485 K HN 0.000 8.250 8.250 -0.000 0.000 0.000