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 2rln_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHXDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 1.255 121.461 120.200 0.010 0.000 2.200 2 E HA 0.304 4.660 4.350 0.009 0.000 0.283 2 E C -0.680 175.932 176.600 0.021 0.000 1.015 2 E CA -0.437 55.972 56.400 0.015 0.000 0.819 2 E CB 0.755 30.462 29.700 0.012 0.000 1.081 2 E HN 0.559 nan 8.360 nan 0.000 0.397 3 T N 1.154 115.723 114.554 0.025 0.000 2.788 3 T HA 0.318 4.674 4.350 0.009 0.000 0.287 3 T C 1.237 175.964 174.700 0.045 0.000 1.007 3 T CA -0.098 62.020 62.100 0.030 0.000 1.005 3 T CB 1.513 70.397 68.868 0.028 0.000 1.012 3 T HN 0.475 nan 8.240 nan 0.000 0.530 4 A N 0.834 123.682 122.820 0.046 0.000 1.972 4 A HA 0.222 4.548 4.320 0.009 0.000 0.219 4 A C 2.606 180.252 177.584 0.104 0.000 1.169 4 A CA 1.624 53.702 52.037 0.068 0.000 0.635 4 A CB -1.478 17.552 19.000 0.050 0.000 0.810 4 A HN 1.194 nan 8.150 nan 0.000 0.446 5 A N -0.099 122.767 122.820 0.078 0.000 1.898 5 A HA 0.221 4.546 4.320 0.009 0.000 0.216 5 A C 2.505 180.177 177.584 0.148 0.000 1.181 5 A CA 1.876 53.973 52.037 0.100 0.000 0.620 5 A CB -1.004 18.025 19.000 0.048 0.000 0.819 5 A HN 0.999 nan 8.150 nan 0.000 0.442 6 A N -0.065 122.812 122.820 0.095 0.000 1.902 6 A HA -0.194 4.131 4.320 0.009 0.000 0.217 6 A C 2.149 179.780 177.584 0.077 0.000 1.181 6 A CA 2.064 54.147 52.037 0.076 0.000 0.623 6 A CB -0.493 18.534 19.000 0.044 0.000 0.818 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.511 118.937 120.400 0.081 0.000 2.057 7 K HA -0.179 4.146 4.320 0.009 0.000 0.207 7 K C 1.824 178.466 176.600 0.069 0.000 1.049 7 K CA 1.679 57.999 56.287 0.054 0.000 0.931 7 K CB -0.349 32.186 32.500 0.058 0.000 0.714 7 K HN 0.411 nan 8.250 nan 0.000 0.440 8 F N 2.276 122.255 119.950 0.047 0.000 2.126 8 F HA -0.199 4.330 4.527 0.003 0.000 0.299 8 F C 1.786 177.643 175.800 0.095 0.000 1.096 8 F CA 1.896 59.973 58.000 0.129 0.000 1.255 8 F CB -0.038 39.037 39.000 0.125 0.000 0.997 8 F HN 0.152 nan 8.300 nan 0.000 0.479 9 E N -0.028 120.254 120.200 0.135 0.000 2.031 9 E HA -0.267 4.089 4.350 0.009 0.000 0.193 9 E C 2.325 178.873 176.600 -0.087 0.000 0.994 9 E CA 1.348 57.768 56.400 0.033 0.000 0.800 9 E CB -0.389 29.372 29.700 0.102 0.000 0.752 9 E HN 0.396 nan 8.360 nan 0.000 0.447 10 R N 1.062 121.518 120.500 -0.074 0.000 2.105 10 R HA -0.197 4.149 4.340 0.009 0.000 0.239 10 R C 2.089 178.275 176.300 -0.190 0.000 1.135 10 R CA 1.686 57.726 56.100 -0.100 0.000 0.967 10 R CB 0.022 30.281 30.300 -0.069 0.000 0.861 10 R HN 0.231 nan 8.270 nan 0.000 0.442 11 Q N -1.124 118.486 119.800 -0.316 0.000 2.269 11 Q HA 0.002 4.347 4.340 0.009 0.000 0.201 11 Q C 0.212 175.780 176.000 -0.720 0.000 0.946 11 Q CA 0.635 56.116 55.803 -0.536 0.000 0.877 11 Q CB 0.307 28.592 28.738 -0.755 0.000 0.963 11 Q HN 0.479 nan 8.270 nan 0.000 0.472 15 S N 0.000 115.704 115.700 0.006 0.000 0.000 15 S HA 0.000 4.476 4.470 0.009 0.000 0.000 15 S CA 0.000 58.206 58.200 0.011 0.000 0.000 15 S CB 0.000 63.209 63.200 0.015 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000