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_D 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 0.000 175.256 175.328 -0.119 0.000 0.993 687 H CA 0.000 55.972 56.048 -0.127 0.000 1.023 687 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 688 K N 0.925 121.234 120.400 -0.150 0.000 2.298 688 K HA 0.207 4.530 4.320 0.005 0.000 0.280 688 K C 0.870 177.470 176.600 0.001 0.000 1.032 688 K CA -0.400 55.858 56.287 -0.048 0.000 0.958 688 K CB 1.209 33.690 32.500 -0.031 0.000 0.978 688 K HN -0.059 nan 8.250 nan 0.000 0.472 689 I N 2.724 123.311 120.570 0.029 0.000 2.300 689 I HA -0.302 3.870 4.170 0.005 0.000 0.252 689 I C 1.922 178.071 176.117 0.052 0.000 1.119 689 I CA 1.087 62.405 61.300 0.029 0.000 1.384 689 I CB -0.522 37.498 38.000 0.032 0.000 1.062 689 I HN 0.730 nan 8.210 nan 0.000 0.426 690 L N -0.105 121.171 121.223 0.088 0.000 2.056 690 L HA -0.219 4.124 4.340 0.005 0.000 0.207 690 L C 2.480 179.406 176.870 0.092 0.000 1.078 690 L CA 1.975 56.865 54.840 0.083 0.000 0.749 690 L CB -0.835 41.275 42.059 0.084 0.000 0.901 690 L HN 0.223 nan 8.230 nan 0.000 0.433 691 H N -0.005 119.050 119.070 -0.026 0.000 2.289 691 H HA -0.155 4.402 4.556 0.002 0.000 0.294 691 H C 2.323 177.625 175.328 -0.043 0.000 1.095 691 H CA 2.277 58.305 56.048 -0.034 0.000 1.256 691 H CB -0.166 29.569 29.762 -0.045 0.000 1.359 691 H HN 0.320 nan 8.280 nan 0.000 0.487 692 R N 0.150 120.700 120.500 0.082 0.000 2.070 692 R HA -0.100 4.242 4.340 0.005 0.000 0.233 692 R C 2.448 178.750 176.300 0.003 0.000 1.137 692 R CA 1.481 57.587 56.100 0.010 0.000 0.945 692 R CB -0.899 29.381 30.300 -0.033 0.000 0.845 692 R HN 0.309 nan 8.270 nan 0.000 0.430 693 L N 0.945 122.172 121.223 0.007 0.000 2.275 693 L HA -0.099 4.244 4.340 0.005 0.000 0.215 693 L C 2.389 179.254 176.870 -0.008 0.000 1.119 693 L CA 0.728 55.567 54.840 -0.000 0.000 0.790 693 L CB -0.189 41.872 42.059 0.004 0.000 0.919 693 L HN 0.160 nan 8.230 nan 0.000 0.443 694 L N -1.388 119.825 121.223 -0.016 0.000 2.209 694 L HA -0.116 4.227 4.340 0.005 0.000 0.207 694 L C 2.444 179.297 176.870 -0.029 0.000 1.094 694 L CA 0.662 55.484 54.840 -0.030 0.000 0.790 694 L CB -0.163 41.861 42.059 -0.058 0.000 0.932 694 L HN 0.251 nan 8.230 nan 0.000 0.447 695 Q N 0.011 119.796 119.800 -0.024 0.000 2.291 695 Q HA -0.134 4.209 4.340 0.005 0.000 0.206 695 Q C -0.006 175.985 176.000 -0.015 0.000 0.976 695 Q CA 0.712 56.503 55.803 -0.020 0.000 0.875 695 Q CB 0.094 28.826 28.738 -0.010 0.000 0.927 695 Q HN 0.509 nan 8.270 nan 0.000 0.450 696 D N 0.000 120.392 120.400 -0.013 0.000 6.856 696 D HA 0.000 4.643 4.640 0.005 0.000 0.175 696 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 696 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683