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 2fbu_1_H DATA FIRST_RESID 1 DATA SEQUENCE LLGDFFRKSK EK 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 L HA 0.000 4.369 4.340 0.048 0.000 0.249 1 L C 0.000 176.900 176.870 0.051 0.000 1.165 1 L CA 0.000 54.864 54.840 0.040 0.000 0.813 1 L CB 0.000 42.082 42.059 0.039 0.000 0.961 2 L N 1.894 123.176 121.223 0.099 0.000 1.472 2 L HA 0.231 4.643 4.340 0.120 0.000 0.115 2 L C 1.191 178.223 176.870 0.270 0.000 1.417 2 L CA 1.260 56.191 54.840 0.153 0.000 1.136 2 L CB 1.197 43.334 42.059 0.129 0.000 2.347 2 L HN 0.425 8.716 8.230 0.103 0.000 0.464 3 G N -0.836 108.101 108.800 0.230 0.000 2.605 3 G HA2 -0.340 3.815 3.960 0.325 0.000 0.222 3 G HA3 -0.340 3.713 3.960 0.155 0.000 0.222 3 G C 0.758 175.780 174.900 0.203 0.000 1.092 3 G CA 2.225 47.465 45.100 0.234 0.000 0.730 3 G HN 0.197 8.590 8.290 0.171 0.000 0.588 4 D N 0.802 121.303 120.400 0.168 0.000 2.216 4 D HA -0.063 4.629 4.640 0.087 0.000 0.208 4 D C 1.213 177.579 176.300 0.110 0.000 0.960 4 D CA 1.656 55.725 54.000 0.115 0.000 0.861 4 D CB -0.058 40.794 40.800 0.087 0.000 0.985 4 D HN 0.049 8.441 8.370 0.166 0.078 0.493 5 F N 1.901 121.854 119.950 0.005 0.000 2.043 5 F HA -0.483 4.005 4.527 -0.065 0.000 0.297 5 F C 1.017 176.773 175.800 -0.073 0.000 1.121 5 F CA 3.357 61.307 58.000 -0.082 0.000 1.199 5 F CB -0.061 38.822 39.000 -0.194 0.000 0.968 5 F HN -0.173 8.189 8.300 0.290 0.113 0.478 6 F N -3.880 115.839 119.950 -0.384 0.000 2.087 6 F HA -0.466 3.525 4.527 -0.893 0.000 0.299 6 F C 2.280 177.868 175.800 -0.353 0.000 1.100 6 F CA 3.450 61.163 58.000 -0.479 0.000 1.226 6 F CB -0.308 38.648 39.000 -0.072 0.000 0.983 6 F HN -0.779 7.658 8.300 0.229 0.000 0.479 7 R N -3.299 117.206 120.500 0.009 0.000 2.062 7 R HA -0.161 4.174 4.340 -0.009 0.000 0.231 7 R C -0.221 176.029 176.300 -0.084 0.000 1.136 7 R CA 1.703 57.791 56.100 -0.020 0.000 0.948 7 R CB 1.053 31.362 30.300 0.016 0.000 0.845 7 R HN -0.485 7.840 8.270 0.091 0.000 0.430 8 K N -3.798 116.542 120.400 -0.100 0.000 2.592 8 K HA 0.173 4.408 4.320 -0.141 0.000 0.259 8 K C -1.124 175.444 176.600 -0.053 0.000 0.937 8 K CA -0.349 55.882 56.287 -0.094 0.000 0.874 8 K CB 1.836 34.309 32.500 -0.045 0.000 1.339 8 K HN 0.041 8.125 8.250 -0.074 0.122 0.425 9 S N 0.510 116.184 115.700 -0.044 0.000 2.436 9 S HA -0.247 4.269 4.470 0.076 0.000 0.228 9 S C 0.024 174.639 174.600 0.025 0.000 1.014 9 S CA 2.844 61.066 58.200 0.036 0.000 0.950 9 S CB 0.318 63.566 63.200 0.080 0.000 0.784 9 S HN 0.238 8.500 8.310 -0.079 0.000 0.504 10 K N -2.191 118.212 120.400 0.006 0.000 3.156 10 K HA -0.039 4.287 4.320 0.010 0.000 0.253 10 K C 0.226 176.825 176.600 -0.002 0.000 2.437 10 K CA 0.465 56.756 56.287 0.006 0.000 1.524 10 K CB -0.129 32.377 32.500 0.010 0.000 2.703 10 K HN -0.286 7.934 8.250 -0.009 0.025 0.495 11 E N 1.376 121.573 120.200 -0.005 0.000 3.381 11 E HA 0.021 4.368 4.350 -0.005 0.000 0.509 11 E C 0.770 177.361 176.600 -0.015 0.000 0.319 11 E CA 0.450 56.846 56.400 -0.008 0.000 3.013 11 E CB 0.021 29.717 29.700 -0.007 0.000 2.197 11 E HN -0.010 8.348 8.360 -0.004 0.000 0.410 12 K N 0.000 120.389 120.400 -0.018 0.000 2.780 12 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 12 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 12 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 12 K HN 0.000 8.241 8.250 -0.016 0.000 0.543