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 1uh0_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N -0.009 108.791 108.800 -0.000 0.000 3.448 5 G HA2 0.369 4.329 3.960 0.000 0.000 0.261 5 G HA3 0.369 4.329 3.960 0.000 0.000 0.261 5 G C -0.300 174.600 174.900 0.000 0.000 1.173 5 G CA -0.392 44.708 45.100 -0.000 0.000 0.835 5 G HN 0.571 nan 8.290 nan 0.000 0.534 6 K N 0.873 121.273 120.400 0.000 0.000 2.265 6 K HA 0.402 4.722 4.320 0.000 0.000 0.267 6 K C 0.008 176.609 176.600 0.001 0.000 0.994 6 K CA -0.334 55.953 56.287 0.000 0.000 0.860 6 K CB 1.906 34.406 32.500 0.000 0.000 1.099 6 K HN 0.068 nan 8.250 nan 0.000 0.448 7 S N 3.015 118.716 115.700 0.001 0.000 2.549 7 S HA 0.005 4.475 4.470 0.000 0.000 0.283 7 S C -0.398 174.203 174.600 0.002 0.000 1.320 7 S CA -0.372 57.829 58.200 0.002 0.000 1.058 7 S CB 0.322 63.523 63.200 0.003 0.000 0.882 7 S HN 0.539 nan 8.310 nan 0.000 0.498 8 Q N 2.086 121.887 119.800 0.002 0.000 2.359 8 Q HA 0.782 5.122 4.340 0.000 0.000 0.275 8 Q C -0.590 175.412 176.000 0.003 0.000 1.082 8 Q CA -1.061 54.743 55.803 0.002 0.000 0.849 8 Q CB 1.787 30.525 28.738 0.000 0.000 1.377 8 Q HN 0.613 nan 8.270 nan 0.000 0.452 9 T N -1.934 112.623 114.554 0.004 0.000 2.843 9 T HA 0.418 4.768 4.350 0.000 0.000 0.302 9 T C -0.716 173.988 174.700 0.007 0.000 1.232 9 T CA -0.676 61.428 62.100 0.007 0.000 1.009 9 T CB 1.452 70.325 68.868 0.010 0.000 1.254 9 T HN 0.456 nan 8.240 nan 0.000 0.504 10 V N 2.626 122.546 119.914 0.010 0.000 2.763 10 V HA 0.329 4.449 4.120 0.000 0.000 0.306 10 V C 0.155 176.257 176.094 0.014 0.000 1.059 10 V CA 0.289 62.596 62.300 0.011 0.000 1.138 10 V CB 0.172 32.004 31.823 0.016 0.000 0.940 10 V HN 0.709 nan 8.190 nan 0.000 0.489 11 I N 5.075 125.649 120.570 0.007 0.000 2.512 11 I HA 0.431 4.601 4.170 0.000 0.000 0.287 11 I C -0.528 175.583 176.117 -0.010 0.000 1.069 11 I CA -0.764 60.541 61.300 0.007 0.000 1.056 11 I CB 2.079 40.076 38.000 -0.005 0.000 1.229 11 I HN 0.466 nan 8.210 nan 0.000 0.429 12 V N 2.691 122.615 119.914 0.015 0.000 2.547 12 V HA 1.101 5.221 4.120 0.000 0.000 0.299 12 V C 0.251 176.237 176.094 -0.180 0.000 1.040 12 V CA -0.103 62.178 62.300 -0.033 0.000 0.913 12 V CB 0.920 32.818 31.823 0.124 0.000 0.992 12 V HN 1.086 nan 8.190 nan 0.000 0.449 13 G N 3.850 112.323 108.800 -0.545 0.000 2.334 13 G HA2 0.319 4.279 3.960 0.000 0.000 0.315 13 G HA3 0.319 4.279 3.960 0.000 0.000 0.315 13 G C -3.236 171.336 174.900 -0.547 0.000 1.284 13 G CA -0.261 44.319 45.100 -0.867 0.000 0.985 13 G HN 0.930 nan 8.290 nan 0.000 0.504 14 P HA 0.706 nan 4.420 nan 0.000 0.280 14 P C -1.052 175.958 177.300 -0.483 0.000 1.272 14 P CA -0.554 62.344 63.100 -0.336 0.000 0.819 14 P CB 0.690 32.309 31.700 -0.135 0.000 1.122 15 W N -0.070 121.230 121.300 -0.000 0.000 2.739 15 W HA 0.512 5.172 4.660 -0.000 0.000 0.331 15 W C 0.409 176.928 176.519 -0.000 0.000 1.049 15 W CA 0.245 57.590 57.345 -0.000 0.000 1.234 15 W CB 1.799 31.259 29.460 -0.000 0.000 1.404 15 W HN 0.889 nan 8.180 nan 0.000 0.477 16 G N 1.056 109.970 108.800 0.190 0.000 2.295 16 G HA2 0.206 4.166 3.960 0.000 0.000 0.195 16 G HA3 0.206 4.166 3.960 0.000 0.000 0.195 16 G C -0.694 174.242 174.900 0.059 0.000 1.269 16 G CA -0.379 44.789 45.100 0.113 0.000 1.170 16 G HN 0.810 nan 8.290 nan 0.000 0.511 17 A N 0.390 123.234 122.820 0.040 0.000 2.565 17 A HA 0.498 4.819 4.320 0.000 0.000 0.237 17 A C 0.801 178.388 177.584 0.005 0.000 1.053 17 A CA 1.763 53.812 52.037 0.021 0.000 0.755 17 A CB 0.123 19.133 19.000 0.017 0.000 0.980 17 A HN 1.042 nan 8.150 nan 0.000 0.506 18 K N 0.000 120.398 120.400 -0.003 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.276 56.287 -0.019 0.000 0.000 18 K CB 0.000 32.489 32.500 -0.019 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000