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 1rbd_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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 1.819 122.025 120.200 0.010 0.000 2.299 2 E HA 0.096 4.451 4.350 0.009 0.000 0.272 2 E C -0.207 176.405 176.600 0.020 0.000 1.043 2 E CA 0.018 56.427 56.400 0.015 0.000 0.895 2 E CB 0.596 30.304 29.700 0.012 0.000 1.011 2 E HN 0.512 nan 8.360 nan 0.000 0.432 3 T N 1.114 115.682 114.554 0.024 0.000 2.788 3 T HA 0.307 4.663 4.350 0.009 0.000 0.287 3 T C 1.237 175.962 174.700 0.042 0.000 1.007 3 T CA -0.172 61.945 62.100 0.028 0.000 1.005 3 T CB 1.557 70.440 68.868 0.025 0.000 1.012 3 T HN 0.443 nan 8.240 nan 0.000 0.530 4 A N 0.893 123.739 122.820 0.043 0.000 1.972 4 A HA 0.208 4.533 4.320 0.009 0.000 0.219 4 A C 2.622 180.264 177.584 0.097 0.000 1.169 4 A CA 1.671 53.747 52.037 0.065 0.000 0.635 4 A CB -1.499 17.530 19.000 0.050 0.000 0.810 4 A HN 1.216 nan 8.150 nan 0.000 0.446 5 A N -0.133 122.728 122.820 0.069 0.000 1.898 5 A HA 0.203 4.529 4.320 0.009 0.000 0.216 5 A C 2.487 180.152 177.584 0.135 0.000 1.181 5 A CA 1.901 53.989 52.037 0.086 0.000 0.620 5 A CB -0.938 18.084 19.000 0.037 0.000 0.819 5 A HN 0.995 nan 8.150 nan 0.000 0.442 6 A N -0.102 122.772 122.820 0.090 0.000 1.902 6 A HA -0.169 4.156 4.320 0.009 0.000 0.217 6 A C 2.140 179.772 177.584 0.079 0.000 1.181 6 A CA 1.997 54.079 52.037 0.075 0.000 0.623 6 A CB -0.461 18.565 19.000 0.044 0.000 0.818 6 A HN 0.551 nan 8.150 nan 0.000 0.443 7 K N -1.454 118.994 120.400 0.080 0.000 2.057 7 K HA -0.168 4.157 4.320 0.009 0.000 0.207 7 K C 1.825 178.470 176.600 0.075 0.000 1.049 7 K CA 1.647 57.966 56.287 0.054 0.000 0.931 7 K CB -0.351 32.183 32.500 0.058 0.000 0.714 7 K HN 0.407 nan 8.250 nan 0.000 0.440 8 F N 2.198 122.174 119.950 0.042 0.000 2.095 8 F HA -0.202 4.327 4.527 0.003 0.000 0.298 8 F C 1.817 177.667 175.800 0.084 0.000 1.104 8 F CA 1.889 59.961 58.000 0.120 0.000 1.232 8 F CB -0.024 39.049 39.000 0.122 0.000 0.987 8 F HN 0.149 nan 8.300 nan 0.000 0.475 9 E N -0.072 120.240 120.200 0.187 0.000 2.051 9 E HA -0.257 4.099 4.350 0.009 0.000 0.192 9 E C 2.332 178.893 176.600 -0.065 0.000 0.991 9 E CA 1.247 57.689 56.400 0.072 0.000 0.799 9 E CB -0.339 29.435 29.700 0.123 0.000 0.748 9 E HN 0.383 nan 8.360 nan 0.000 0.449 10 R N 0.999 121.464 120.500 -0.059 0.000 2.091 10 R HA -0.196 4.149 4.340 0.009 0.000 0.238 10 R C 2.115 178.303 176.300 -0.185 0.000 1.136 10 R CA 1.700 57.744 56.100 -0.092 0.000 0.959 10 R CB 0.041 30.303 30.300 -0.064 0.000 0.856 10 R HN 0.221 nan 8.270 nan 0.000 0.437 11 Q N -1.312 118.300 119.800 -0.314 0.000 2.269 11 Q HA 0.002 4.348 4.340 0.009 0.000 0.201 11 Q C 0.171 175.743 176.000 -0.714 0.000 0.946 11 Q CA 0.613 56.095 55.803 -0.535 0.000 0.877 11 Q CB 0.361 28.629 28.738 -0.784 0.000 0.963 11 Q HN 0.447 nan 8.270 nan 0.000 0.472 15 S N 0.000 115.706 115.700 0.010 0.000 0.000 15 S HA 0.000 4.475 4.470 0.009 0.000 0.000 15 S CA 0.000 58.208 58.200 0.014 0.000 0.000 15 S CB 0.000 63.211 63.200 0.018 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000