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 2b23_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 0.000 176.648 176.600 0.080 0.000 0.988 688 K CA 0.000 56.310 56.287 0.039 0.000 0.838 688 K CB 0.000 32.512 32.500 0.020 0.000 1.064 689 I N 0.460 121.061 120.570 0.052 0.000 2.315 689 I HA -0.203 3.967 4.170 0.000 0.000 0.248 689 I C 2.125 178.272 176.117 0.049 0.000 1.117 689 I CA 1.040 62.367 61.300 0.045 0.000 1.404 689 I CB -0.234 37.782 38.000 0.026 0.000 1.071 689 I HN 0.533 nan 8.210 nan 0.000 0.419 690 L N 0.520 121.777 121.223 0.056 0.000 2.093 690 L HA -0.245 4.095 4.340 0.000 0.000 0.208 690 L C 2.558 179.467 176.870 0.066 0.000 1.085 690 L CA 2.016 56.886 54.840 0.049 0.000 0.755 690 L CB -0.927 41.159 42.059 0.046 0.000 0.904 690 L HN 0.241 nan 8.230 nan 0.000 0.435 691 H N -0.430 118.640 119.070 -0.000 0.000 2.319 691 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 691 H C 2.497 177.825 175.328 -0.000 0.000 1.092 691 H CA 2.311 58.359 56.048 -0.000 0.000 1.302 691 H CB 0.027 29.789 29.762 -0.000 0.000 1.373 691 H HN 0.263 nan 8.280 nan 0.000 0.497 692 R N -0.720 119.788 120.500 0.013 0.000 2.090 692 R HA -0.069 4.271 4.340 0.000 0.000 0.228 692 R C 1.933 178.200 176.300 -0.055 0.000 1.110 692 R CA 0.913 56.987 56.100 -0.043 0.000 0.973 692 R CB -0.044 30.269 30.300 0.022 0.000 0.869 692 R HN 0.261 nan 8.270 nan 0.000 0.440 693 L N 0.818 122.025 121.223 -0.026 0.000 2.083 693 L HA -0.154 4.186 4.340 0.000 0.000 0.209 693 L C 2.128 178.973 176.870 -0.042 0.000 1.083 693 L CA 1.511 56.336 54.840 -0.024 0.000 0.752 693 L CB -0.666 41.388 42.059 -0.008 0.000 0.899 693 L HN 0.227 nan 8.230 nan 0.000 0.433 694 L N -0.847 120.341 121.223 -0.059 0.000 2.056 694 L HA -0.224 4.117 4.340 0.000 0.000 0.207 694 L C 2.457 179.274 176.870 -0.089 0.000 1.078 694 L CA 1.324 56.124 54.840 -0.067 0.000 0.749 694 L CB -0.292 41.727 42.059 -0.066 0.000 0.901 694 L HN 0.477 nan 8.230 nan 0.000 0.433 695 Q N -1.561 118.154 119.800 -0.141 0.000 2.425 695 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 695 Q C 0.171 176.122 176.000 -0.082 0.000 0.933 695 Q CA -0.055 55.670 55.803 -0.130 0.000 0.939 695 Q CB 0.048 28.663 28.738 -0.205 0.000 1.044 695 Q HN 0.309 nan 8.270 nan 0.000 0.513 696 D N 0.000 120.360 120.400 -0.067 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 696 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683