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_D 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 -0.007 108.793 108.800 -0.000 0.000 3.448 5 G HA2 0.354 4.314 3.960 0.000 0.000 0.261 5 G HA3 0.354 4.314 3.960 0.000 0.000 0.261 5 G C -0.263 174.637 174.900 0.000 0.000 1.173 5 G CA -0.377 44.722 45.100 -0.000 0.000 0.835 5 G HN 0.577 nan 8.290 nan 0.000 0.534 6 K N 0.870 121.270 120.400 -0.000 0.000 2.235 6 K HA 0.405 4.725 4.320 0.000 0.000 0.266 6 K C 0.021 176.621 176.600 0.001 0.000 0.980 6 K CA -0.324 55.963 56.287 0.000 0.000 0.849 6 K CB 1.884 34.384 32.500 -0.000 0.000 1.098 6 K HN 0.068 nan 8.250 nan 0.000 0.445 7 S N 2.978 118.679 115.700 0.001 0.000 2.562 7 S HA 0.016 4.486 4.470 0.000 0.000 0.281 7 S C -0.421 174.180 174.600 0.002 0.000 1.333 7 S CA -0.419 57.782 58.200 0.002 0.000 1.052 7 S CB 0.341 63.542 63.200 0.002 0.000 0.884 7 S HN 0.540 nan 8.310 nan 0.000 0.506 8 Q N 2.016 121.817 119.800 0.002 0.000 2.359 8 Q HA 0.780 5.120 4.340 0.000 0.000 0.275 8 Q C -0.599 175.403 176.000 0.003 0.000 1.082 8 Q CA -1.057 54.747 55.803 0.002 0.000 0.849 8 Q CB 1.786 30.524 28.738 -0.000 0.000 1.377 8 Q HN 0.615 nan 8.270 nan 0.000 0.452 9 T N -1.935 112.622 114.554 0.004 0.000 2.843 9 T HA 0.421 4.771 4.350 0.000 0.000 0.302 9 T C -0.727 173.977 174.700 0.006 0.000 1.232 9 T CA -0.676 61.428 62.100 0.006 0.000 1.009 9 T CB 1.459 70.332 68.868 0.009 0.000 1.254 9 T HN 0.454 nan 8.240 nan 0.000 0.504 10 V N 2.607 122.527 119.914 0.009 0.000 2.763 10 V HA 0.338 4.458 4.120 0.000 0.000 0.306 10 V C 0.148 176.250 176.094 0.013 0.000 1.059 10 V CA 0.247 62.553 62.300 0.010 0.000 1.138 10 V CB 0.224 32.056 31.823 0.015 0.000 0.940 10 V HN 0.708 nan 8.190 nan 0.000 0.489 11 I N 5.103 125.676 120.570 0.005 0.000 2.512 11 I HA 0.432 4.602 4.170 0.000 0.000 0.287 11 I C -0.538 175.571 176.117 -0.014 0.000 1.069 11 I CA -0.770 60.532 61.300 0.005 0.000 1.056 11 I CB 2.072 40.069 38.000 -0.007 0.000 1.229 11 I HN 0.462 nan 8.210 nan 0.000 0.429 12 V N 2.708 122.628 119.914 0.010 0.000 2.483 12 V HA 1.099 5.219 4.120 0.000 0.000 0.295 12 V C 0.235 176.218 176.094 -0.184 0.000 1.035 12 V CA -0.116 62.159 62.300 -0.042 0.000 0.896 12 V CB 0.897 32.786 31.823 0.110 0.000 0.986 12 V HN 1.083 nan 8.190 nan 0.000 0.447 13 G N 3.937 112.411 108.800 -0.543 0.000 2.346 13 G HA2 0.334 4.295 3.960 0.000 0.000 0.294 13 G HA3 0.334 4.295 3.960 0.000 0.000 0.294 13 G C -3.273 171.307 174.900 -0.534 0.000 1.294 13 G CA -0.260 44.326 45.100 -0.856 0.000 0.962 13 G HN 0.919 nan 8.290 nan 0.000 0.508 14 P HA 0.722 nan 4.420 nan 0.000 0.280 14 P C -1.093 175.933 177.300 -0.456 0.000 1.272 14 P CA -0.585 62.323 63.100 -0.321 0.000 0.819 14 P CB 0.735 32.360 31.700 -0.126 0.000 1.122 15 W N 0.000 121.300 121.300 -0.000 0.000 2.683 15 W HA 0.514 5.174 4.660 -0.000 0.000 0.329 15 W C 0.384 176.903 176.519 -0.000 0.000 1.037 15 W CA 0.201 57.546 57.345 -0.000 0.000 1.232 15 W CB 1.793 31.253 29.460 -0.000 0.000 1.390 15 W HN 0.885 nan 8.180 nan 0.000 0.465 16 G N 1.082 109.999 108.800 0.194 0.000 2.295 16 G HA2 0.212 4.172 3.960 0.000 0.000 0.195 16 G HA3 0.212 4.172 3.960 0.000 0.000 0.195 16 G C -0.677 174.260 174.900 0.062 0.000 1.269 16 G CA -0.380 44.789 45.100 0.115 0.000 1.170 16 G HN 0.809 nan 8.290 nan 0.000 0.511 17 A N 0.362 123.208 122.820 0.043 0.000 2.584 17 A HA 0.502 4.822 4.320 0.000 0.000 0.239 17 A C 0.892 178.481 177.584 0.009 0.000 1.043 17 A CA 1.883 53.934 52.037 0.023 0.000 0.756 17 A CB 0.100 19.111 19.000 0.019 0.000 0.963 17 A HN 1.497 nan 8.150 nan 0.000 0.511 18 K N 0.000 120.401 120.400 0.002 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 18 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000