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 1kzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSVPIQCTDK T 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 S N -0.578 115.122 115.700 -0.000 0.000 3.736 2 S HA -0.240 4.230 4.470 -0.000 0.000 0.627 2 S C 0.131 174.731 174.600 -0.000 0.000 2.426 2 S CA 2.050 60.250 58.200 -0.000 0.000 4.022 2 S CB -1.705 61.495 63.200 -0.000 0.000 0.237 2 S HN 2.215 10.525 8.310 -0.000 0.000 0.967 3 V N 0.481 120.395 119.914 -0.000 0.000 5.882 3 V HA -0.162 3.958 4.120 -0.000 0.000 0.179 3 V C -2.097 173.997 176.094 -0.000 0.000 0.704 3 V CA 0.886 63.186 62.300 -0.000 0.000 0.539 3 V CB -2.402 29.421 31.823 -0.000 0.000 0.377 3 V HN 0.540 8.730 8.190 -0.000 0.000 0.413 4 P HA 0.404 4.824 4.420 -0.000 0.000 0.267 4 P C -0.043 177.257 177.300 -0.000 0.000 1.209 4 P CA 0.111 63.211 63.100 -0.000 0.000 0.763 4 P CB 0.565 32.265 31.700 -0.000 0.000 0.816 5 I N 2.217 122.787 120.570 -0.000 0.000 2.797 5 I HA 0.389 4.559 4.170 -0.000 0.000 0.307 5 I C 0.468 176.585 176.117 -0.000 0.000 1.033 5 I CA -1.013 60.287 61.300 -0.000 0.000 1.071 5 I CB 1.813 39.813 38.000 -0.000 0.000 1.255 5 I HN 0.258 8.468 8.210 -0.000 0.000 0.445 6 Q N 1.470 121.270 119.800 -0.000 0.000 2.527 6 Q HA 0.541 4.881 4.340 -0.000 0.000 0.220 6 Q C -0.127 175.873 176.000 -0.000 0.000 1.014 6 Q CA -0.352 55.450 55.803 -0.000 0.000 0.978 6 Q CB 1.301 30.039 28.738 -0.000 0.000 1.245 6 Q HN 0.874 9.144 8.270 -0.000 0.000 0.513 7 C N -2.477 116.823 119.300 -0.000 0.000 2.768 7 C HA 0.795 5.255 4.460 -0.000 0.000 0.411 7 C C 0.152 175.142 174.990 -0.000 0.000 1.793 7 C CA -0.566 58.452 59.018 -0.000 0.000 1.747 7 C CB 1.043 28.783 27.740 -0.000 0.000 2.128 7 C HN 0.681 8.911 8.230 -0.000 0.000 0.472 8 T N 2.208 116.762 114.554 -0.000 0.000 3.336 8 T HA 0.477 4.827 4.350 -0.000 0.000 0.384 8 T C -0.976 173.724 174.700 -0.000 0.000 1.704 8 T CA 0.463 62.563 62.100 -0.000 0.000 1.334 8 T CB -0.933 67.935 68.868 -0.000 0.000 1.131 8 T HN 0.747 8.987 8.240 -0.000 0.000 0.684 9 D N 1.608 122.008 120.400 -0.000 0.000 2.861 9 D HA 0.291 4.931 4.640 -0.000 0.000 0.216 9 D C -0.183 176.117 176.300 -0.000 0.000 1.323 9 D CA -0.440 53.560 54.000 -0.000 0.000 0.917 9 D CB 1.501 42.301 40.800 -0.000 0.000 1.582 9 D HN 0.228 8.598 8.370 -0.000 0.000 0.576 10 K N 1.054 121.454 120.400 -0.000 0.000 2.575 10 K HA 0.077 4.397 4.320 -0.000 0.000 0.160 10 K C 0.269 176.869 176.600 -0.000 0.000 1.410 10 K CA -0.248 56.039 56.287 -0.000 0.000 1.112 10 K CB 0.750 33.250 32.500 -0.000 0.000 1.247 10 K HN 0.283 8.533 8.250 -0.000 0.000 0.510 11 T N 0.000 114.554 114.554 -0.000 0.000 0.000 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 11 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.000