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 2x4y_1_F DATA FIRST_RESID 25 DATA SEQUENCE ARKSAPATGG VXKPH 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.584 177.584 0.001 0.000 1.274 25 A CA 0.000 52.037 52.037 0.000 0.000 0.836 25 A CB 0.000 19.000 19.000 0.000 0.000 0.831 26 R N 1.522 122.022 120.500 0.001 0.000 2.083 26 R HA -0.184 4.157 4.340 0.001 0.000 0.237 26 R C 2.113 178.413 176.300 0.001 0.000 1.137 26 R CA 2.403 58.504 56.100 0.001 0.000 0.951 26 R CB -0.355 29.945 30.300 0.001 0.000 0.851 26 R HN 0.620 nan 8.270 nan 0.000 0.434 27 K N -0.212 120.189 120.400 0.001 0.000 2.288 27 K HA -0.023 4.297 4.320 0.001 0.000 0.201 27 K C 1.647 178.247 176.600 0.001 0.000 1.048 27 K CA 1.557 57.845 56.287 0.001 0.000 0.956 27 K CB 0.056 32.556 32.500 0.001 0.000 0.746 27 K HN 0.209 nan 8.250 nan 0.000 0.461 28 S N 0.304 116.004 115.700 0.001 0.000 2.527 28 S HA 0.222 4.692 4.470 0.001 0.000 0.222 28 S C 1.007 175.607 174.600 0.001 0.000 0.985 28 S CA -0.238 57.963 58.200 0.001 0.000 0.921 28 S CB -0.103 63.097 63.200 0.001 0.000 0.772 28 S HN 0.415 nan 8.310 nan 0.000 0.529 29 A N 2.973 125.794 122.820 0.001 0.000 2.425 29 A HA 0.555 4.875 4.320 0.001 0.000 0.242 29 A C -2.090 175.494 177.584 0.001 0.000 1.077 29 A CA -1.224 50.813 52.037 0.001 0.000 0.781 29 A CB -0.704 18.296 19.000 0.001 0.000 1.020 29 A HN 0.324 nan 8.150 nan 0.000 0.494 30 P HA 0.310 nan 4.420 nan 0.000 0.267 30 P C -0.006 177.295 177.300 0.001 0.000 1.200 30 P CA 0.270 63.371 63.100 0.001 0.000 0.772 30 P CB 0.441 32.142 31.700 0.001 0.000 0.855 31 A N 2.398 125.219 122.820 0.001 0.000 2.466 31 A HA 0.469 4.790 4.320 0.001 0.000 0.238 31 A C 0.646 178.231 177.584 0.002 0.000 1.074 31 A CA 0.369 52.407 52.037 0.002 0.000 0.774 31 A CB -0.451 18.550 19.000 0.002 0.000 1.015 31 A HN 0.650 nan 8.150 nan 0.000 0.498 32 T N -0.544 114.011 114.554 0.002 0.000 2.930 32 T HA 0.723 5.073 4.350 0.001 0.000 0.290 32 T C 0.542 175.243 174.700 0.003 0.000 1.052 32 T CA -0.134 61.968 62.100 0.002 0.000 1.017 32 T CB 1.503 70.372 68.868 0.002 0.000 1.137 32 T HN 1.188 nan 8.240 nan 0.000 0.511 33 G N -0.451 108.351 108.800 0.003 0.000 2.494 33 G HA2 0.588 4.549 3.960 0.001 0.000 0.270 33 G HA3 0.588 4.549 3.960 0.001 0.000 0.270 33 G C 0.433 175.335 174.900 0.003 0.000 1.423 33 G CA -0.393 44.709 45.100 0.004 0.000 1.055 33 G HN 1.017 nan 8.290 nan 0.000 0.536 34 G N -1.921 106.881 108.800 0.004 0.000 2.849 34 G HA2 0.464 4.425 3.960 0.001 0.000 0.174 34 G HA3 0.464 4.425 3.960 0.001 0.000 0.174 34 G C 0.025 174.928 174.900 0.005 0.000 1.370 34 G CA -0.078 45.025 45.100 0.004 0.000 1.040 34 G HN 0.593 nan 8.290 nan 0.000 0.582 38 P HA -0.004 nan 4.420 nan 0.000 0.265 38 P C -0.172 177.169 177.300 0.069 0.000 1.187 38 P CA -0.110 63.019 63.100 0.049 0.000 0.766 38 P CB 0.345 32.063 31.700 0.031 0.000 0.820 39 H N 0.000 119.070 119.070 -0.000 0.000 0.000 39 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 39 H CA 0.000 56.048 56.048 -0.000 0.000 0.000 39 H CB 0.000 29.762 29.762 -0.000 0.000 0.000 39 H HN 0.000 nan 8.280 nan 0.000 0.000