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 2b23_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.373 175.328 0.075 0.000 0.993 687 H CA 0.000 56.065 56.048 0.029 0.000 1.023 687 H CB 0.000 29.771 29.762 0.015 0.000 1.292 688 K N 1.159 121.721 120.400 0.270 0.000 2.484 688 K HA 0.059 4.379 4.320 0.000 0.000 0.280 688 K C 1.061 177.775 176.600 0.191 0.000 1.013 688 K CA 0.067 56.486 56.287 0.221 0.000 1.029 688 K CB 0.813 33.441 32.500 0.214 0.000 0.902 688 K HN 0.345 nan 8.250 nan 0.000 0.481 689 I N 2.686 123.326 120.570 0.117 0.000 2.194 689 I HA -0.327 3.843 4.170 0.000 0.000 0.246 689 I C 2.013 178.169 176.117 0.065 0.000 1.093 689 I CA 1.006 62.358 61.300 0.087 0.000 1.355 689 I CB -0.251 37.777 38.000 0.047 0.000 1.046 689 I HN 0.603 nan 8.210 nan 0.000 0.413 690 L N 0.335 121.571 121.223 0.022 0.000 2.079 690 L HA -0.264 4.076 4.340 0.000 0.000 0.210 690 L C 2.381 179.238 176.870 -0.021 0.000 1.081 690 L CA 2.043 56.866 54.840 -0.028 0.000 0.752 690 L CB -0.853 41.151 42.059 -0.092 0.000 0.896 690 L HN 0.238 nan 8.230 nan 0.000 0.433 691 H N -1.172 117.909 119.070 0.018 0.000 2.387 691 H HA -0.161 4.396 4.556 0.001 0.000 0.299 691 H C 2.414 177.747 175.328 0.008 0.000 1.099 691 H CA 1.823 57.875 56.048 0.007 0.000 1.315 691 H CB 0.096 29.857 29.762 -0.001 0.000 1.380 691 H HN 0.297 nan 8.280 nan 0.000 0.513 692 R N 0.569 121.162 120.500 0.154 0.000 2.062 692 R HA -0.072 4.268 4.340 0.000 0.000 0.229 692 R C 1.909 178.246 176.300 0.062 0.000 1.128 692 R CA 1.106 57.263 56.100 0.095 0.000 0.960 692 R CB -0.125 30.234 30.300 0.098 0.000 0.855 692 R HN 0.290 nan 8.270 nan 0.000 0.432 693 L N 0.677 121.929 121.223 0.050 0.000 2.217 693 L HA -0.094 4.246 4.340 0.000 0.000 0.211 693 L C 2.182 179.064 176.870 0.021 0.000 1.107 693 L CA 0.637 55.494 54.840 0.029 0.000 0.783 693 L CB -0.145 41.925 42.059 0.019 0.000 0.919 693 L HN 0.264 nan 8.230 nan 0.000 0.442 694 L N -0.858 120.378 121.223 0.021 0.000 2.376 694 L HA -0.143 4.197 4.340 0.000 0.000 0.219 694 L C 2.421 179.305 176.870 0.024 0.000 1.133 694 L CA 0.780 55.629 54.840 0.015 0.000 0.816 694 L CB -0.046 42.017 42.059 0.006 0.000 0.933 694 L HN 0.342 nan 8.230 nan 0.000 0.449 695 Q N -0.579 119.241 119.800 0.033 0.000 2.287 695 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 695 Q C 0.341 176.354 176.000 0.021 0.000 0.946 695 Q CA 0.126 55.947 55.803 0.029 0.000 0.868 695 Q CB 0.473 29.232 28.738 0.035 0.000 0.967 695 Q HN 0.362 nan 8.270 nan 0.000 0.516 696 D N 0.000 120.414 120.400 0.023 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 54.011 54.000 0.018 0.000 0.868 696 D CB 0.000 40.812 40.800 0.019 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683