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 3e94_1_B 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 0.000 175.445 175.328 0.195 0.000 0.993 687 H CA 0.000 56.133 56.048 0.141 0.000 1.023 687 H CB 0.000 29.873 29.762 0.186 0.000 1.292 688 K N 0.282 120.775 120.400 0.155 0.000 2.097 688 K HA 0.024 4.347 4.320 0.005 0.000 0.205 688 K C 1.251 177.929 176.600 0.130 0.000 1.050 688 K CA 1.190 57.539 56.287 0.104 0.000 0.938 688 K CB 0.258 32.774 32.500 0.027 0.000 0.718 688 K HN 0.179 nan 8.250 nan 0.000 0.442 689 I N 1.261 121.897 120.570 0.110 0.000 2.142 689 I HA -0.247 3.926 4.170 0.005 0.000 0.240 689 I C 2.473 178.639 176.117 0.082 0.000 1.078 689 I CA 0.737 62.085 61.300 0.079 0.000 1.343 689 I CB -0.351 37.682 38.000 0.056 0.000 1.046 689 I HN 0.122 nan 8.210 nan 0.000 0.405 690 L N 0.376 121.652 121.223 0.088 0.000 2.012 690 L HA -0.269 4.074 4.340 0.005 0.000 0.210 690 L C 2.658 179.538 176.870 0.017 0.000 1.073 690 L CA 2.041 56.898 54.840 0.029 0.000 0.748 690 L CB -0.961 41.089 42.059 -0.016 0.000 0.891 690 L HN 0.274 nan 8.230 nan 0.000 0.431 691 H N -0.363 118.736 119.070 0.048 0.000 2.352 691 H HA -0.135 4.423 4.556 0.002 0.000 0.299 691 H C 2.415 177.757 175.328 0.023 0.000 1.097 691 H CA 1.987 58.057 56.048 0.037 0.000 1.311 691 H CB 0.076 29.862 29.762 0.039 0.000 1.377 691 H HN 0.377 nan 8.280 nan 0.000 0.504 692 R N 0.287 120.876 120.500 0.149 0.000 2.081 692 R HA -0.078 4.265 4.340 0.005 0.000 0.235 692 R C 2.660 178.990 176.300 0.051 0.000 1.131 692 R CA 0.894 57.044 56.100 0.082 0.000 0.960 692 R CB -0.162 30.175 30.300 0.062 0.000 0.856 692 R HN 0.224 nan 8.270 nan 0.000 0.436 693 L N 0.307 121.554 121.223 0.040 0.000 2.156 693 L HA -0.131 4.212 4.340 0.005 0.000 0.208 693 L C 2.206 179.082 176.870 0.009 0.000 1.095 693 L CA 0.944 55.796 54.840 0.019 0.000 0.770 693 L CB -0.265 41.802 42.059 0.012 0.000 0.914 693 L HN 0.196 nan 8.230 nan 0.000 0.439 694 L N -0.510 120.715 121.223 0.002 0.000 2.179 694 L HA -0.164 4.179 4.340 0.005 0.000 0.208 694 L C 2.660 179.533 176.870 0.005 0.000 1.096 694 L CA 0.612 55.445 54.840 -0.011 0.000 0.779 694 L CB -0.317 41.715 42.059 -0.046 0.000 0.922 694 L HN 0.292 nan 8.230 nan 0.000 0.443 695 Q N 0.171 119.986 119.800 0.025 0.000 2.112 695 Q HA -0.164 4.179 4.340 0.005 0.000 0.206 695 Q C 0.404 176.416 176.000 0.020 0.000 0.987 695 Q CA 1.996 57.818 55.803 0.032 0.000 0.858 695 Q CB 0.182 28.949 28.738 0.047 0.000 0.905 695 Q HN 0.448 nan 8.270 nan 0.000 0.420 696 D N 0.000 120.410 120.400 0.017 0.000 6.856 696 D HA 0.000 4.643 4.640 0.005 0.000 0.175 696 D CA 0.000 54.007 54.000 0.011 0.000 0.868 696 D CB 0.000 40.806 40.800 0.010 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683