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 3dzu_1_G DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.648 176.600 0.080 0.000 0.988 688 K CA 0.000 56.336 56.287 0.082 0.000 0.838 688 K CB 0.000 32.523 32.500 0.039 0.000 1.064 689 I N 2.348 122.946 120.570 0.046 0.000 2.285 689 I HA -0.337 3.833 4.170 -0.000 0.000 0.253 689 I C 2.322 178.460 176.117 0.035 0.000 1.104 689 I CA 1.576 62.896 61.300 0.033 0.000 1.372 689 I CB -0.356 37.658 38.000 0.022 0.000 1.057 689 I HN 0.277 nan 8.210 nan 0.000 0.431 690 L N -0.216 121.038 121.223 0.052 0.000 2.189 690 L HA -0.071 4.269 4.340 -0.000 0.000 0.199 690 L C 2.591 179.500 176.870 0.065 0.000 1.074 690 L CA 1.524 56.393 54.840 0.048 0.000 0.783 690 L CB -0.726 41.363 42.059 0.050 0.000 0.955 690 L HN 0.089 nan 8.230 nan 0.000 0.460 691 H N -0.298 118.772 119.070 -0.000 0.000 2.353 691 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 691 H C 2.358 177.686 175.328 -0.000 0.000 1.103 691 H CA 2.291 58.340 56.048 -0.000 0.000 1.293 691 H CB 0.097 29.859 29.762 -0.000 0.000 1.372 691 H HN 0.223 nan 8.280 nan 0.000 0.501 692 R N 0.197 120.716 120.500 0.031 0.000 2.088 692 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 692 R C 2.531 178.795 176.300 -0.059 0.000 1.136 692 R CA 1.801 57.888 56.100 -0.022 0.000 0.926 692 R CB -0.967 29.345 30.300 0.020 0.000 0.837 692 R HN 0.478 nan 8.270 nan 0.000 0.429 693 L N 0.158 121.364 121.223 -0.028 0.000 2.187 693 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 693 L C 0.969 177.810 176.870 -0.049 0.000 1.100 693 L CA 1.054 55.877 54.840 -0.030 0.000 0.765 693 L CB 0.031 42.084 42.059 -0.011 0.000 0.904 693 L HN 0.303 nan 8.230 nan 0.000 0.437 694 L N -0.404 120.775 121.223 -0.074 0.000 2.928 694 L HA 0.046 4.386 4.340 -0.000 0.000 0.236 694 L C 1.136 177.908 176.870 -0.163 0.000 1.290 694 L CA -0.202 54.585 54.840 -0.089 0.000 1.099 694 L CB 0.235 42.260 42.059 -0.058 0.000 1.437 694 L HN 0.226 nan 8.230 nan 0.000 0.493 695 Q N 0.362 120.066 119.800 -0.160 0.000 2.319 695 Q HA 0.027 4.367 4.340 -0.000 0.000 0.209 695 Q C -0.035 175.905 176.000 -0.100 0.000 0.884 695 Q CA 0.226 55.920 55.803 -0.181 0.000 0.938 695 Q CB 0.528 29.162 28.738 -0.173 0.000 1.098 695 Q HN 0.660 nan 8.270 nan 0.000 0.517 696 D N 0.000 120.358 120.400 -0.070 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 696 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683