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 2g44_1_D 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 0.000 176.628 176.600 0.046 0.000 0.988 688 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 688 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 689 I N 3.327 123.921 120.570 0.040 0.000 2.194 689 I HA -0.365 3.805 4.170 0.000 0.000 0.246 689 I C 2.179 178.335 176.117 0.066 0.000 1.093 689 I CA 1.386 62.713 61.300 0.044 0.000 1.355 689 I CB -0.271 37.746 38.000 0.028 0.000 1.046 689 I HN 0.641 nan 8.210 nan 0.000 0.413 690 L N 0.253 121.526 121.223 0.084 0.000 1.971 690 L HA -0.314 4.026 4.340 0.000 0.000 0.215 690 L C 2.844 179.765 176.870 0.085 0.000 1.072 690 L CA 1.833 56.718 54.840 0.075 0.000 0.758 690 L CB -0.661 41.448 42.059 0.084 0.000 0.889 690 L HN 0.379 nan 8.230 nan 0.000 0.433 691 H N -0.092 118.978 119.070 -0.000 0.000 2.357 691 H HA -0.241 4.315 4.556 -0.000 0.000 0.296 691 H C 2.377 177.706 175.328 -0.000 0.000 1.108 691 H CA 2.239 58.288 56.048 -0.000 0.000 1.273 691 H CB 0.027 29.789 29.762 -0.000 0.000 1.367 691 H HN 0.506 nan 8.280 nan 0.000 0.498 692 R N 0.691 121.264 120.500 0.122 0.000 2.093 692 R HA -0.014 4.326 4.340 0.000 0.000 0.224 692 R C 2.294 178.615 176.300 0.034 0.000 1.101 692 R CA 0.806 56.945 56.100 0.064 0.000 0.979 692 R CB -0.601 29.728 30.300 0.049 0.000 0.877 692 R HN 0.185 nan 8.270 nan 0.000 0.441 693 L N 0.956 122.196 121.223 0.029 0.000 2.191 693 L HA -0.077 4.263 4.340 0.000 0.000 0.212 693 L C 2.408 179.279 176.870 0.002 0.000 1.103 693 L CA 0.997 55.845 54.840 0.013 0.000 0.769 693 L CB -0.255 41.812 42.059 0.012 0.000 0.908 693 L HN 0.218 nan 8.230 nan 0.000 0.438 694 L N -0.579 120.640 121.223 -0.007 0.000 2.179 694 L HA -0.174 4.166 4.340 0.000 0.000 0.208 694 L C 3.027 179.885 176.870 -0.020 0.000 1.096 694 L CA 1.234 56.058 54.840 -0.027 0.000 0.779 694 L CB -0.467 41.552 42.059 -0.067 0.000 0.922 694 L HN 0.359 nan 8.230 nan 0.000 0.443 695 Q N -0.372 119.424 119.800 -0.006 0.000 2.424 695 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 695 Q C 0.592 176.594 176.000 0.004 0.000 0.933 695 Q CA 1.183 56.986 55.803 0.001 0.000 0.929 695 Q CB -0.331 28.417 28.738 0.016 0.000 1.037 695 Q HN 0.588 nan 8.270 nan 0.000 0.511 696 D N 0.000 120.403 120.400 0.005 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 54.003 54.000 0.005 0.000 0.868 696 D CB 0.000 40.806 40.800 0.009 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683