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 2qh6_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 0.000 175.285 175.328 -0.072 0.000 0.993 687 H CA 0.000 55.938 56.048 -0.184 0.000 1.023 687 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 688 K N 1.347 121.711 120.400 -0.059 0.000 2.414 688 K HA 0.096 4.416 4.320 -0.000 0.000 0.272 688 K C 1.496 178.165 176.600 0.115 0.000 0.993 688 K CA 0.070 56.382 56.287 0.041 0.000 0.964 688 K CB 1.651 34.224 32.500 0.120 0.000 0.925 688 K HN 0.443 nan 8.250 nan 0.000 0.487 689 I N 2.853 123.471 120.570 0.079 0.000 2.361 689 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 689 I C 1.695 177.860 176.117 0.080 0.000 1.133 689 I CA 1.159 62.507 61.300 0.079 0.000 1.413 689 I CB 0.049 38.080 38.000 0.051 0.000 1.073 689 I HN 0.598 nan 8.210 nan 0.000 0.424 690 L N 0.747 122.016 121.223 0.076 0.000 2.042 690 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 690 L C 2.493 179.395 176.870 0.053 0.000 1.076 690 L CA 1.977 56.847 54.840 0.051 0.000 0.749 690 L CB -1.258 40.822 42.059 0.035 0.000 0.893 690 L HN 0.344 nan 8.230 nan 0.000 0.432 691 H N -0.149 118.933 119.070 0.019 0.000 2.265 691 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 691 H C 2.455 177.799 175.328 0.026 0.000 1.084 691 H CA 2.370 58.433 56.048 0.025 0.000 1.261 691 H CB 0.028 29.814 29.762 0.039 0.000 1.360 691 H HN 0.325 nan 8.280 nan 0.000 0.487 692 R N 0.790 121.397 120.500 0.177 0.000 2.094 692 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 692 R C 2.675 179.008 176.300 0.055 0.000 1.137 692 R CA 1.503 57.664 56.100 0.102 0.000 0.943 692 R CB -0.427 29.923 30.300 0.084 0.000 0.850 692 R HN 0.255 nan 8.270 nan 0.000 0.433 693 L N 0.716 121.965 121.223 0.043 0.000 2.042 693 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 693 L C 2.554 179.427 176.870 0.005 0.000 1.076 693 L CA 1.214 56.067 54.840 0.021 0.000 0.749 693 L CB -0.353 41.716 42.059 0.017 0.000 0.893 693 L HN 0.302 nan 8.230 nan 0.000 0.432 694 L N -0.968 120.249 121.223 -0.010 0.000 2.201 694 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 694 L C 2.621 179.478 176.870 -0.022 0.000 1.105 694 L CA 0.976 55.797 54.840 -0.031 0.000 0.775 694 L CB -0.266 41.745 42.059 -0.079 0.000 0.913 694 L HN 0.363 nan 8.230 nan 0.000 0.440 695 Q N -0.702 119.097 119.800 -0.002 0.000 2.245 695 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 695 Q C -0.141 175.866 176.000 0.012 0.000 0.955 695 Q CA 0.679 56.490 55.803 0.012 0.000 0.870 695 Q CB 0.399 29.162 28.738 0.042 0.000 0.945 695 Q HN 0.559 nan 8.270 nan 0.000 0.461 696 D N 0.000 120.407 120.400 0.012 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 54.006 54.000 0.010 0.000 0.868 696 D CB 0.000 40.808 40.800 0.014 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683