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 2p5b_1_J DATA FIRST_RESID 1 DATA SEQUENCE KSAPATGGVX KPHR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 S N 0.146 115.846 115.700 0.000 0.000 2.499 2 S HA 0.771 5.241 4.470 -0.000 0.000 0.225 2 S C 1.256 175.856 174.600 0.000 0.000 1.050 2 S CA 1.225 59.425 58.200 0.000 0.000 0.928 2 S CB 0.106 63.306 63.200 0.000 0.000 0.803 2 S HN 2.438 nan 8.310 nan 0.000 0.506 3 A N 0.919 123.739 122.820 0.001 0.000 2.592 3 A HA 0.142 4.462 4.320 -0.000 0.000 0.681 3 A C -2.489 175.095 177.584 0.001 0.000 0.230 3 A CA 0.001 52.038 52.037 0.001 0.000 0.108 3 A CB -2.051 16.949 19.000 0.001 0.000 3.942 3 A HN 0.527 nan 8.150 nan 0.000 0.546 4 P HA 0.479 nan 4.420 nan 0.000 0.271 4 P C 0.671 177.971 177.300 0.001 0.000 1.218 4 P CA 0.387 63.488 63.100 0.001 0.000 0.780 4 P CB 1.178 32.878 31.700 0.001 0.000 0.901 5 A N 2.371 125.192 122.820 0.001 0.000 2.167 5 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 5 A C 0.675 178.259 177.584 0.001 0.000 1.151 5 A CA 0.952 52.989 52.037 0.001 0.000 0.735 5 A CB -0.360 18.641 19.000 0.000 0.000 0.802 5 A HN 0.605 nan 8.150 nan 0.000 0.467 6 T N -0.743 113.812 114.554 0.001 0.000 3.109 6 T HA 0.608 4.958 4.350 -0.000 0.000 0.311 6 T C -0.209 174.492 174.700 0.001 0.000 1.011 6 T CA 0.148 62.249 62.100 0.001 0.000 1.026 6 T CB 1.519 70.388 68.868 0.001 0.000 1.047 6 T HN 1.200 nan 8.240 nan 0.000 0.448 7 G N 0.851 109.653 108.800 0.002 0.000 2.359 7 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 7 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 7 G C -0.331 174.571 174.900 0.003 0.000 1.300 7 G CA 0.253 45.355 45.100 0.002 0.000 0.888 7 G HN 1.545 nan 8.290 nan 0.000 0.541 8 G N -2.502 106.300 108.800 0.003 0.000 2.373 8 G HA2 0.585 4.545 3.960 -0.000 0.000 0.634 8 G HA3 0.585 4.545 3.960 -0.000 0.000 0.634 8 G C -0.202 174.701 174.900 0.005 0.000 1.267 8 G CA 0.657 45.759 45.100 0.004 0.000 1.008 8 G HN 2.368 nan 8.290 nan 0.000 0.497 12 P HA -0.006 nan 4.420 nan 0.000 0.338 12 P C -0.403 176.961 177.300 0.106 0.000 1.417 12 P CA -0.076 63.060 63.100 0.060 0.000 0.868 12 P CB -0.069 31.668 31.700 0.060 0.000 2.131 13 H N 0.581 119.651 119.070 -0.000 0.000 3.343 13 H HA -0.047 4.509 4.556 -0.000 0.000 0.207 13 H C -0.001 175.327 175.328 -0.000 0.000 0.784 13 H CA 0.031 56.079 56.048 -0.000 0.000 1.351 13 H CB -0.092 29.670 29.762 -0.000 0.000 1.527 13 H HN 0.103 nan 8.280 nan 0.000 0.512 14 R N 0.000 120.567 120.500 0.112 0.000 2.786 14 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 14 R CA 0.000 56.103 56.100 0.004 0.000 0.921 14 R CB 0.000 30.307 30.300 0.012 0.000 0.687 14 R HN 0.000 nan 8.270 nan 0.000 0.535