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 2dvq_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SGRGKGGKGL GXGGA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 G N 0.450 109.250 108.800 -0.000 0.000 2.461 2 G HA2 0.704 4.664 3.960 -0.000 0.000 0.323 2 G HA3 0.704 4.664 3.960 -0.000 0.000 0.323 2 G C 0.027 174.927 174.900 -0.000 0.000 1.229 2 G CA 0.307 45.407 45.100 -0.000 0.000 0.941 2 G HN 0.973 9.263 8.290 -0.000 0.000 0.477 3 R N 0.421 120.921 120.500 -0.000 0.000 3.350 3 R HA 0.468 4.808 4.340 -0.000 0.000 0.148 3 R C 2.103 178.403 176.300 -0.000 0.000 0.732 3 R CA 1.425 57.525 56.100 -0.000 0.000 1.152 3 R CB -0.610 29.690 30.300 -0.000 0.000 1.613 3 R HN 1.006 9.276 8.270 -0.000 0.000 0.529 4 G N 0.608 109.408 108.800 -0.000 0.000 2.404 4 G HA2 0.310 4.270 3.960 -0.000 0.000 0.214 4 G HA3 0.310 4.270 3.960 -0.000 0.000 0.214 4 G C 0.946 175.846 174.900 -0.000 0.000 1.189 4 G CA 1.428 46.528 45.100 -0.000 0.000 0.789 4 G HN 0.939 9.229 8.290 -0.000 0.000 0.533 5 K N 0.743 121.143 120.400 -0.000 0.000 2.394 5 K HA 0.685 5.005 4.320 -0.000 0.000 0.260 5 K C 0.004 176.604 176.600 -0.000 0.000 0.967 5 K CA -0.159 56.127 56.287 -0.000 0.000 0.855 5 K CB 1.127 33.627 32.500 -0.000 0.000 1.101 5 K HN 0.587 8.837 8.250 -0.000 0.000 0.433 6 G N 0.433 109.233 108.800 -0.000 0.000 2.372 6 G HA2 0.623 4.583 3.960 -0.000 0.000 0.283 6 G HA3 0.623 4.583 3.960 -0.000 0.000 0.283 6 G C 0.735 175.635 174.900 -0.000 0.000 1.177 6 G CA 0.601 45.701 45.100 -0.000 0.000 0.842 6 G HN 1.599 9.889 8.290 -0.000 0.000 0.503 7 G N 0.932 109.732 108.800 -0.000 0.000 2.152 7 G HA2 0.242 4.202 3.960 -0.000 0.000 0.058 7 G HA3 0.242 4.202 3.960 -0.000 0.000 0.058 7 G C -0.862 174.038 174.900 -0.000 0.000 0.966 7 G CA -0.387 44.713 45.100 -0.000 0.000 1.149 7 G HN 0.769 9.059 8.290 -0.000 0.000 0.402 8 K N 0.779 121.179 120.400 -0.000 0.000 2.633 8 K HA 0.461 4.781 4.320 -0.000 0.000 0.320 8 K C 0.873 177.473 176.600 -0.000 0.000 1.312 8 K CA 0.652 56.939 56.287 -0.000 0.000 1.081 8 K CB 0.695 33.195 32.500 -0.000 0.000 1.406 8 K HN 1.857 10.107 8.250 -0.000 0.000 0.519 9 G N 2.401 111.201 108.800 -0.000 0.000 2.714 9 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.368 9 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.368 9 G C 0.556 175.456 174.900 -0.000 0.000 1.034 9 G CA 1.713 46.813 45.100 -0.000 0.000 0.867 9 G HN 0.534 8.824 8.290 -0.000 0.000 0.751 10 L N -1.697 119.526 121.223 -0.000 0.000 1.728 10 L HA 0.510 4.850 4.340 -0.000 0.000 0.193 10 L C 1.158 178.028 176.870 -0.000 0.000 1.247 10 L CA 2.555 57.395 54.840 -0.000 0.000 1.304 10 L CB -0.280 41.779 42.059 -0.000 0.000 2.616 10 L HN 2.637 10.867 8.230 -0.000 0.000 0.504 14 G N -0.707 108.093 108.800 -0.000 0.000 2.735 14 G HA2 1.176 5.136 3.960 -0.000 0.000 0.301 14 G HA3 1.176 5.136 3.960 -0.000 0.000 0.301 14 G C -0.269 174.631 174.900 -0.000 0.000 1.279 14 G CA 0.052 45.152 45.100 -0.000 0.000 1.019 14 G HN 2.013 10.303 8.290 -0.000 0.000 0.497 15 A N 0.000 122.820 122.820 -0.000 0.000 0.000 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.000