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 2qse_1_D DATA FIRST_RESID 686 DATA SEQUENCE KHKILHRLLQ D 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 686 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 686 K C 0.000 176.573 176.600 -0.045 0.000 0.988 686 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 686 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 687 H N 1.800 120.846 119.070 -0.040 0.000 2.723 687 H HA 0.596 5.152 4.556 0.001 0.000 0.294 687 H C 0.259 175.576 175.328 -0.018 0.000 1.079 687 H CA 0.062 56.077 56.048 -0.055 0.000 1.411 687 H CB 0.403 30.151 29.762 -0.024 0.000 1.439 687 H HN 0.533 8.813 8.280 -0.000 0.000 0.474 688 K N 2.547 122.933 120.400 -0.023 0.000 2.436 688 K HA 0.085 4.406 4.320 0.001 0.000 0.275 688 K C 0.841 177.480 176.600 0.065 0.000 0.999 688 K CA 0.062 56.364 56.287 0.024 0.000 0.980 688 K CB 0.832 33.352 32.500 0.033 0.000 0.919 688 K HN 0.703 8.953 8.250 -0.000 0.000 0.484 689 I N 2.463 123.060 120.570 0.045 0.000 2.208 689 I HA -0.311 3.860 4.170 0.001 0.000 0.245 689 I C 2.133 178.282 176.117 0.054 0.000 1.097 689 I CA 0.935 62.261 61.300 0.044 0.000 1.363 689 I CB -0.212 37.804 38.000 0.026 0.000 1.051 689 I HN 0.575 8.785 8.210 -0.000 0.000 0.413 690 L N 0.523 121.780 121.223 0.056 0.000 2.046 690 L HA -0.271 4.069 4.340 0.001 0.000 0.208 690 L C 2.574 179.483 176.870 0.065 0.000 1.077 690 L CA 2.064 56.933 54.840 0.049 0.000 0.747 690 L CB -0.893 41.192 42.059 0.043 0.000 0.896 690 L HN 0.275 8.505 8.230 -0.000 0.000 0.432 691 H N -0.862 118.208 119.070 -0.000 0.000 2.352 691 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 691 H C 2.467 177.795 175.328 -0.000 0.000 1.097 691 H CA 2.013 58.060 56.048 -0.000 0.000 1.311 691 H CB 0.028 29.790 29.762 -0.000 0.000 1.377 691 H HN 0.213 8.493 8.280 -0.000 0.000 0.504 692 R N 0.142 120.702 120.500 0.101 0.000 2.073 692 R HA -0.068 4.272 4.340 0.001 0.000 0.229 692 R C 2.312 178.602 176.300 -0.018 0.000 1.120 692 R CA 1.304 57.424 56.100 0.034 0.000 0.967 692 R CB -0.214 30.124 30.300 0.062 0.000 0.862 692 R HN 0.406 8.675 8.270 -0.000 0.000 0.436 693 L N 0.698 121.918 121.223 -0.005 0.000 2.141 693 L HA -0.152 4.189 4.340 0.001 0.000 0.209 693 L C 2.330 179.179 176.870 -0.034 0.000 1.094 693 L CA 0.809 55.641 54.840 -0.013 0.000 0.763 693 L CB -0.269 41.789 42.059 -0.002 0.000 0.908 693 L HN 0.218 8.448 8.230 -0.000 0.000 0.437 694 L N -0.706 120.484 121.223 -0.056 0.000 2.353 694 L HA -0.204 4.136 4.340 0.001 0.000 0.220 694 L C 2.386 179.202 176.870 -0.090 0.000 1.133 694 L CA 1.014 55.810 54.840 -0.075 0.000 0.798 694 L CB -0.197 41.804 42.059 -0.097 0.000 0.922 694 L HN 0.392 8.622 8.230 -0.000 0.000 0.445 695 Q N -1.159 118.581 119.800 -0.099 0.000 2.297 695 Q HA 0.008 4.348 4.340 0.001 0.000 0.203 695 Q C 0.323 176.297 176.000 -0.044 0.000 0.931 695 Q CA -0.045 55.710 55.803 -0.081 0.000 0.885 695 Q CB 0.313 28.994 28.738 -0.095 0.000 0.991 695 Q HN 0.402 8.672 8.270 -0.000 0.000 0.498 696 D N 0.000 120.380 120.400 -0.033 0.000 0.000 696 D HA 0.000 4.640 4.640 0.001 0.000 0.000 696 D CA 0.000 53.988 54.000 -0.020 0.000 0.000 696 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 696 D HN 0.000 8.370 8.370 -0.000 0.000 0.000