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 3g9e_1_B DATA FIRST_RESID 631 DATA SEQUENCE HKLVQLLTTT 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 631 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 631 H C 0.000 175.328 175.328 -0.000 0.000 0.993 631 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 631 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 632 K N 1.305 121.801 120.400 0.161 0.000 2.167 632 K HA 0.122 4.442 4.320 0.000 0.000 0.203 632 K C 1.853 178.486 176.600 0.055 0.000 1.052 632 K CA 1.018 57.351 56.287 0.076 0.000 0.956 632 K CB 0.162 32.691 32.500 0.047 0.000 0.735 632 K HN 0.074 nan 8.250 nan 0.000 0.451 633 L N 0.871 122.130 121.223 0.062 0.000 2.012 633 L HA -0.206 4.135 4.340 0.000 0.000 0.210 633 L C 2.389 179.282 176.870 0.038 0.000 1.073 633 L CA 1.050 55.916 54.840 0.043 0.000 0.748 633 L CB -0.572 41.513 42.059 0.043 0.000 0.891 633 L HN -0.016 nan 8.230 nan 0.000 0.431 634 V N -0.147 119.795 119.914 0.047 0.000 2.287 634 V HA -0.349 3.771 4.120 0.000 0.000 0.248 634 V C 2.477 178.580 176.094 0.016 0.000 1.053 634 V CA 1.977 64.292 62.300 0.025 0.000 1.027 634 V CB -0.625 31.205 31.823 0.012 0.000 0.646 634 V HN 0.550 nan 8.190 nan 0.000 0.447 635 Q N -0.561 119.250 119.800 0.020 0.000 2.124 635 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 635 Q C 2.252 178.260 176.000 0.012 0.000 0.977 635 Q CA 1.405 57.216 55.803 0.013 0.000 0.850 635 Q CB -0.248 28.500 28.738 0.016 0.000 0.901 635 Q HN 0.548 nan 8.270 nan 0.000 0.429 636 L N 0.146 121.378 121.223 0.015 0.000 2.109 636 L HA -0.148 4.193 4.340 0.000 0.000 0.207 636 L C 2.189 179.065 176.870 0.010 0.000 1.086 636 L CA 0.757 55.604 54.840 0.012 0.000 0.760 636 L CB -0.256 41.811 42.059 0.013 0.000 0.910 636 L HN 0.227 nan 8.230 nan 0.000 0.437 637 L N -0.478 120.752 121.223 0.011 0.000 2.201 637 L HA -0.132 4.208 4.340 0.000 0.000 0.212 637 L C 2.319 179.192 176.870 0.006 0.000 1.105 637 L CA 1.610 56.455 54.840 0.009 0.000 0.775 637 L CB -0.486 41.579 42.059 0.010 0.000 0.913 637 L HN 0.437 nan 8.230 nan 0.000 0.440 638 T N -6.148 108.409 114.554 0.005 0.000 3.054 638 T HA 0.100 4.450 4.350 0.000 0.000 0.255 638 T C 0.802 175.504 174.700 0.003 0.000 1.035 638 T CA -0.251 61.851 62.100 0.003 0.000 0.941 638 T CB -0.159 68.710 68.868 0.001 0.000 1.026 638 T HN -0.059 nan 8.240 nan 0.000 0.533 639 T N 3.785 118.341 114.554 0.004 0.000 2.918 639 T HA 0.465 4.816 4.350 0.000 0.000 0.302 639 T C 0.564 175.266 174.700 0.003 0.000 1.045 639 T CA 0.040 62.142 62.100 0.003 0.000 1.114 639 T CB 1.033 69.904 68.868 0.004 0.000 0.965 639 T HN 0.681 nan 8.240 nan 0.000 0.540 640 T N 0.000 114.555 114.554 0.002 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.101 62.100 0.002 0.000 1.349 640 T CB 0.000 68.869 68.868 0.001 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658