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 3drf_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNSIASG 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.679 117.379 115.700 -0.000 0.000 2.596 2 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 2 S C -1.017 173.583 174.600 -0.000 0.000 1.155 2 S CA -1.048 57.152 58.200 -0.000 0.000 0.827 2 S CB 1.306 64.506 63.200 -0.000 0.000 1.130 2 S HN 0.672 8.982 8.310 -0.000 0.000 0.467 3 N N 1.257 119.957 118.700 -0.000 0.000 2.497 3 N HA 0.419 5.159 4.740 -0.000 0.000 0.271 3 N C -0.858 174.652 175.510 -0.000 0.000 1.142 3 N CA 0.115 53.165 53.050 -0.000 0.000 0.965 3 N CB 1.269 39.756 38.487 -0.000 0.000 1.077 3 N HN 0.587 8.967 8.380 -0.000 0.000 0.462 4 S N 1.407 117.107 115.700 -0.000 0.000 2.538 4 S HA 0.468 4.938 4.470 -0.000 0.000 0.288 4 S C 0.262 174.862 174.600 -0.000 0.000 1.108 4 S CA -0.698 57.502 58.200 -0.000 0.000 0.971 4 S CB 1.457 64.657 63.200 -0.000 0.000 1.041 4 S HN 0.327 8.637 8.310 -0.000 0.000 0.483 5 I N 2.749 123.319 120.570 -0.000 0.000 2.517 5 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 5 I C 0.592 176.709 176.117 -0.000 0.000 1.106 5 I CA -0.081 61.219 61.300 -0.000 0.000 1.402 5 I CB 0.459 38.459 38.000 -0.000 0.000 1.399 5 I HN 0.637 8.847 8.210 -0.000 0.000 0.535 6 A N 4.398 127.218 122.820 -0.000 0.000 2.312 6 A HA 0.448 4.768 4.320 -0.000 0.000 0.328 6 A C 0.964 178.548 177.584 -0.000 0.000 1.158 6 A CA -0.383 51.654 52.037 -0.000 0.000 0.821 6 A CB 0.996 19.996 19.000 -0.000 0.000 1.170 6 A HN 0.807 8.957 8.150 -0.000 0.000 0.490 7 S N 1.684 117.384 115.700 -0.000 0.000 2.461 7 S HA 0.166 4.636 4.470 -0.000 0.000 0.228 7 S C 1.043 175.643 174.600 -0.000 0.000 1.005 7 S CA 0.619 58.819 58.200 -0.000 0.000 0.942 7 S CB -0.404 62.795 63.200 -0.000 0.000 0.776 7 S HN 1.231 9.541 8.310 -0.000 0.000 0.514 8 G N 0.000 108.800 108.800 -0.000 0.000 5.446 8 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 8 G HN 0.000 8.290 8.290 -0.000 0.000 0.925