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 3bej_1_F DATA FIRST_RESID 684 DATA SEQUENCE TERHKILHRL LQ 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 684 T HA 0.000 nan 4.350 nan 0.000 0.228 684 T C 0.000 174.742 174.700 0.071 0.000 1.109 684 T CA 0.000 62.127 62.100 0.044 0.000 1.349 684 T CB 0.000 68.874 68.868 0.011 0.000 0.612 685 E N 3.687 123.945 120.200 0.097 0.000 3.250 685 E HA -0.065 4.285 4.350 -0.001 0.000 0.244 685 E C 1.074 177.675 176.600 0.002 0.000 0.931 685 E CA 0.351 56.816 56.400 0.108 0.000 0.954 685 E CB -0.085 29.612 29.700 -0.004 0.000 0.894 685 E HN 0.531 nan 8.360 nan 0.000 0.560 686 R N 1.762 122.239 120.500 -0.039 0.000 3.702 686 R HA -0.247 4.092 4.340 -0.001 0.000 0.318 686 R C -0.212 175.844 176.300 -0.407 0.000 0.704 686 R CA 2.116 58.124 56.100 -0.154 0.000 1.693 686 R CB -1.341 28.909 30.300 -0.085 0.000 1.795 686 R HN 0.782 nan 8.270 nan 0.000 0.489 687 H N -0.170 118.901 119.070 0.002 0.000 2.511 687 H HA 0.261 4.817 4.556 -0.001 0.000 0.228 687 H C 0.484 175.841 175.328 0.048 0.000 1.424 687 H CA -0.359 55.705 56.048 0.026 0.000 1.321 687 H CB 0.840 30.625 29.762 0.038 0.000 1.720 687 H HN 0.131 nan 8.280 nan 0.000 0.512 688 K N 0.528 120.979 120.400 0.085 0.000 2.057 688 K HA -0.046 4.274 4.320 -0.001 0.000 0.207 688 K C 1.775 178.440 176.600 0.109 0.000 1.049 688 K CA 1.165 57.499 56.287 0.079 0.000 0.931 688 K CB 0.408 32.924 32.500 0.026 0.000 0.714 688 K HN 0.336 nan 8.250 nan 0.000 0.440 689 I N 1.064 121.684 120.570 0.084 0.000 2.202 689 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 689 I C 2.449 178.619 176.117 0.089 0.000 1.091 689 I CA 0.940 62.283 61.300 0.072 0.000 1.368 689 I CB -0.272 37.757 38.000 0.049 0.000 1.058 689 I HN 0.177 nan 8.210 nan 0.000 0.410 690 L N 0.494 121.789 121.223 0.120 0.000 2.017 690 L HA -0.279 4.061 4.340 -0.001 0.000 0.208 690 L C 2.850 179.779 176.870 0.099 0.000 1.073 690 L CA 1.694 56.596 54.840 0.104 0.000 0.745 690 L CB -0.738 41.398 42.059 0.130 0.000 0.894 690 L HN 0.423 nan 8.230 nan 0.000 0.432 691 H N 0.149 119.250 119.070 0.051 0.000 2.352 691 H HA -0.269 4.287 4.556 0.000 0.000 0.299 691 H C 2.335 177.676 175.328 0.021 0.000 1.097 691 H CA 2.197 58.264 56.048 0.032 0.000 1.311 691 H CB 0.196 29.983 29.762 0.042 0.000 1.377 691 H HN 0.232 nan 8.280 nan 0.000 0.504 692 R N 0.647 121.205 120.500 0.096 0.000 2.066 692 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 692 R C 2.652 178.937 176.300 -0.024 0.000 1.131 692 R CA 1.696 57.817 56.100 0.035 0.000 0.955 692 R CB -0.327 30.016 30.300 0.072 0.000 0.851 692 R HN 0.358 nan 8.270 nan 0.000 0.432 693 L N -0.981 120.238 121.223 -0.007 0.000 2.291 693 L HA 0.089 4.428 4.340 -0.001 0.000 0.214 693 L C 1.877 178.721 176.870 -0.044 0.000 1.120 693 L CA 1.416 56.245 54.840 -0.018 0.000 0.799 693 L CB -0.812 41.247 42.059 -0.000 0.000 0.925 693 L HN 0.114 nan 8.230 nan 0.000 0.446 694 L N -1.292 119.888 121.223 -0.072 0.000 2.109 694 L HA 0.017 4.356 4.340 -0.001 0.000 0.207 694 L C 0.941 177.732 176.870 -0.131 0.000 1.086 694 L CA 0.622 55.406 54.840 -0.095 0.000 0.760 694 L CB -0.151 41.842 42.059 -0.111 0.000 0.910 694 L HN 0.479 nan 8.230 nan 0.000 0.437 695 Q N 0.000 119.680 119.800 -0.200 0.000 2.315 695 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 695 Q CA 0.000 55.686 55.803 -0.195 0.000 1.022 695 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481