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 2kvm_1_B DATA FIRST_RESID 15 DATA SEQUENCE APRKQLATKA ARXSAP 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 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A C 0.000 177.584 177.584 -0.000 0.000 1.274 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 16 P HA 0.147 4.567 4.420 -0.000 0.000 0.264 16 P C -1.085 176.215 177.300 -0.000 0.000 1.193 16 P CA -0.239 62.861 63.100 -0.000 0.000 0.763 16 P CB 0.890 32.590 31.700 -0.000 0.000 0.810 17 R N 2.933 123.433 120.500 -0.000 0.000 2.287 17 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 17 R C -0.483 175.817 176.300 -0.000 0.000 0.900 17 R CA 0.071 56.171 56.100 -0.000 0.000 1.052 17 R CB 0.489 30.789 30.300 -0.000 0.000 1.117 17 R HN 0.112 8.382 8.270 -0.000 0.000 0.568 18 K N -1.393 119.007 120.400 -0.000 0.000 3.071 18 K HA -0.282 4.038 4.320 -0.000 0.000 0.265 18 K C -0.915 175.685 176.600 -0.000 0.000 1.060 18 K CA 0.530 56.817 56.287 -0.000 0.000 0.767 18 K CB -1.664 30.836 32.500 -0.000 0.000 1.241 18 K HN 0.141 8.391 8.250 -0.000 0.000 0.486 19 Q N -5.549 114.251 119.800 -0.000 0.000 2.102 19 Q HA -0.451 3.889 4.340 -0.000 0.000 0.357 19 Q C -0.859 175.141 176.000 -0.000 0.000 1.653 19 Q CA 1.913 57.716 55.803 -0.000 0.000 0.907 19 Q CB -0.891 27.847 28.738 -0.000 0.000 1.812 19 Q HN -0.034 8.222 8.270 -0.000 0.013 0.795 20 L N -0.817 120.406 121.223 -0.000 0.000 2.436 20 L HA 0.291 4.631 4.340 -0.000 0.000 0.268 20 L C -0.913 175.957 176.870 -0.000 0.000 0.974 20 L CA -0.110 54.730 54.840 -0.000 0.000 0.826 20 L CB 1.766 43.825 42.059 -0.000 0.000 1.291 20 L HN -0.046 8.184 8.230 -0.000 0.000 0.406 21 A N 2.003 124.823 122.820 -0.000 0.000 2.726 21 A HA 0.172 4.492 4.320 -0.000 0.000 0.192 21 A C 0.128 177.712 177.584 -0.000 0.000 1.412 21 A CA 0.642 52.679 52.037 -0.000 0.000 1.073 21 A CB 0.870 19.870 19.000 -0.000 0.000 1.331 21 A HN 0.520 8.670 8.150 -0.000 0.000 0.537 22 T N -1.073 113.481 114.554 -0.000 0.000 2.914 22 T HA 0.066 4.416 4.350 -0.000 0.000 0.313 22 T C -0.009 174.691 174.700 -0.000 0.000 1.137 22 T CA -0.585 61.514 62.100 -0.000 0.000 0.946 22 T CB 0.615 69.483 68.868 -0.000 0.000 1.558 22 T HN -0.736 7.504 8.240 -0.000 0.000 0.565 23 K N 1.089 121.489 120.400 -0.000 0.000 2.484 23 K HA -0.071 4.249 4.320 -0.000 0.000 0.280 23 K C -0.817 175.783 176.600 -0.000 0.000 1.013 23 K CA 0.370 56.657 56.287 -0.000 0.000 1.029 23 K CB -0.097 32.403 32.500 -0.000 0.000 0.902 23 K HN 0.001 8.251 8.250 -0.000 0.000 0.481 24 A N 1.223 124.043 122.820 -0.000 0.000 2.594 24 A HA 0.134 4.454 4.320 -0.000 0.000 0.296 24 A C -1.854 175.730 177.584 -0.000 0.000 1.061 24 A CA -0.308 51.729 52.037 -0.000 0.000 0.689 24 A CB 1.264 20.264 19.000 -0.000 0.000 1.280 24 A HN 0.063 8.213 8.150 -0.000 0.000 0.406 25 A N 1.214 124.034 122.820 -0.000 0.000 2.524 25 A HA 0.953 5.273 4.320 -0.000 0.000 0.289 25 A C -0.441 177.143 177.584 -0.000 0.000 1.248 25 A CA -0.450 51.587 52.037 -0.000 0.000 0.712 25 A CB 1.188 20.188 19.000 -0.000 0.000 1.312 25 A HN 1.002 9.152 8.150 -0.000 0.000 0.441 29 A N 1.340 124.160 122.820 -0.000 0.000 1.855 29 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 29 A C -0.702 176.882 177.584 -0.000 0.000 1.191 29 A CA 0.921 52.958 52.037 -0.000 0.000 0.613 29 A CB -0.962 18.038 19.000 -0.000 0.000 0.829 29 A HN 0.110 8.260 8.150 -0.000 0.000 0.442 30 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 30 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 30 P CB 0.000 31.700 31.700 -0.000 0.000 0.726