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 2qa8_1_D DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.637 176.600 0.061 0.000 0.988 688 K CA 0.000 56.304 56.287 0.028 0.000 0.838 688 K CB 0.000 32.530 32.500 0.049 0.000 1.064 689 I N 2.626 123.223 120.570 0.045 0.000 2.226 689 I HA -0.252 3.919 4.170 0.001 0.000 0.245 689 I C 1.855 178.004 176.117 0.053 0.000 1.100 689 I CA 0.902 62.227 61.300 0.042 0.000 1.374 689 I CB -0.231 37.784 38.000 0.025 0.000 1.057 689 I HN 0.565 nan 8.210 nan 0.000 0.413 690 L N 0.554 121.809 121.223 0.054 0.000 2.012 690 L HA -0.288 4.053 4.340 0.001 0.000 0.210 690 L C 2.572 179.472 176.870 0.049 0.000 1.073 690 L CA 2.065 56.929 54.840 0.040 0.000 0.748 690 L CB -0.860 41.217 42.059 0.030 0.000 0.891 690 L HN 0.225 nan 8.230 nan 0.000 0.431 691 H N -0.836 118.234 119.070 -0.000 0.000 2.319 691 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 691 H C 2.487 177.815 175.328 -0.000 0.000 1.097 691 H CA 2.266 58.314 56.048 -0.000 0.000 1.285 691 H CB 0.016 29.778 29.762 -0.000 0.000 1.368 691 H HN 0.186 nan 8.280 nan 0.000 0.495 692 R N 0.244 120.837 120.500 0.155 0.000 2.081 692 R HA -0.114 4.227 4.340 0.001 0.000 0.235 692 R C 1.803 178.126 176.300 0.039 0.000 1.131 692 R CA 1.273 57.425 56.100 0.087 0.000 0.960 692 R CB -0.357 29.981 30.300 0.063 0.000 0.856 692 R HN 0.317 nan 8.270 nan 0.000 0.436 693 L N 1.117 122.356 121.223 0.026 0.000 2.083 693 L HA -0.142 4.199 4.340 0.001 0.000 0.209 693 L C 2.458 179.322 176.870 -0.011 0.000 1.083 693 L CA 1.133 55.977 54.840 0.007 0.000 0.752 693 L CB -1.192 40.870 42.059 0.005 0.000 0.899 693 L HN 0.213 nan 8.230 nan 0.000 0.433 694 L N -0.689 120.514 121.223 -0.032 0.000 2.083 694 L HA -0.187 4.154 4.340 0.001 0.000 0.209 694 L C 2.581 179.424 176.870 -0.045 0.000 1.083 694 L CA 1.359 56.166 54.840 -0.055 0.000 0.752 694 L CB -1.153 40.842 42.059 -0.107 0.000 0.899 694 L HN 0.426 nan 8.230 nan 0.000 0.433 695 Q N -0.482 119.297 119.800 -0.034 0.000 1.975 695 Q HA -0.160 4.181 4.340 0.001 0.000 0.205 695 Q C 0.625 176.622 176.000 -0.004 0.000 0.990 695 Q CA 0.908 56.705 55.803 -0.011 0.000 0.845 695 Q CB -0.161 28.590 28.738 0.022 0.000 0.913 695 Q HN 0.524 nan 8.270 nan 0.000 0.420 696 D N 0.000 120.401 120.400 0.002 0.000 6.856 696 D HA 0.000 4.641 4.640 0.001 0.000 0.175 696 D CA 0.000 54.001 54.000 0.002 0.000 0.868 696 D CB 0.000 40.802 40.800 0.003 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683