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 3dzy_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 0.000 176.643 176.600 0.072 0.000 0.988 688 K CA 0.000 56.321 56.287 0.057 0.000 0.838 688 K CB 0.000 32.514 32.500 0.023 0.000 1.064 689 I N 2.322 122.925 120.570 0.055 0.000 2.162 689 I HA -0.168 4.002 4.170 -0.000 0.000 0.238 689 I C 2.404 178.552 176.117 0.052 0.000 1.076 689 I CA 0.995 62.321 61.300 0.044 0.000 1.353 689 I CB -0.140 37.876 38.000 0.027 0.000 1.063 689 I HN 0.233 nan 8.210 nan 0.000 0.408 690 L N 0.325 121.576 121.223 0.046 0.000 2.043 690 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 690 L C 2.867 179.754 176.870 0.028 0.000 1.075 690 L CA 1.661 56.514 54.840 0.022 0.000 0.752 690 L CB -0.567 41.494 42.059 0.003 0.000 0.891 690 L HN 0.395 nan 8.230 nan 0.000 0.432 691 H N -0.072 118.998 119.070 -0.000 0.000 2.389 691 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 691 H C 2.359 177.687 175.328 -0.000 0.000 1.081 691 H CA 1.844 57.892 56.048 -0.000 0.000 1.345 691 H CB 0.131 29.893 29.762 -0.000 0.000 1.393 691 H HN 0.353 nan 8.280 nan 0.000 0.520 692 R N 0.336 120.928 120.500 0.153 0.000 2.070 692 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 692 R C 2.658 178.994 176.300 0.060 0.000 1.147 692 R CA 1.280 57.433 56.100 0.089 0.000 0.924 692 R CB -0.405 29.925 30.300 0.052 0.000 0.827 692 R HN 0.221 nan 8.270 nan 0.000 0.431 693 L N 0.976 122.222 121.223 0.039 0.000 2.137 693 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 693 L C 2.547 179.426 176.870 0.015 0.000 1.085 693 L CA 1.260 56.112 54.840 0.021 0.000 0.760 693 L CB -0.393 41.673 42.059 0.013 0.000 0.893 693 L HN 0.380 nan 8.230 nan 0.000 0.434 694 L N -1.057 120.173 121.223 0.012 0.000 2.179 694 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 694 L C 2.610 179.489 176.870 0.015 0.000 1.096 694 L CA 0.538 55.373 54.840 -0.009 0.000 0.779 694 L CB -0.142 41.877 42.059 -0.065 0.000 0.922 694 L HN 0.280 nan 8.230 nan 0.000 0.443 695 Q N 1.209 121.045 119.800 0.060 0.000 2.065 695 Q HA -0.231 4.109 4.340 -0.000 0.000 0.213 695 Q C 0.504 176.529 176.000 0.041 0.000 1.012 695 Q CA 2.261 58.112 55.803 0.079 0.000 0.876 695 Q CB -0.408 28.382 28.738 0.087 0.000 0.954 695 Q HN 0.713 nan 8.270 nan 0.000 0.413 696 D N 0.000 120.417 120.400 0.029 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 54.011 54.000 0.018 0.000 0.868 696 D CB 0.000 40.809 40.800 0.015 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683