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 3hm1_1_C 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 0.000 175.500 175.328 0.286 0.000 0.993 687 H CA 0.000 56.194 56.048 0.244 0.000 1.023 687 H CB 0.000 29.835 29.762 0.122 0.000 1.292 688 K N 1.416 122.064 120.400 0.413 0.000 2.524 688 K HA 0.054 4.375 4.320 0.003 0.000 0.279 688 K C 1.181 177.890 176.600 0.182 0.000 0.993 688 K CA -0.042 56.393 56.287 0.247 0.000 1.030 688 K CB 1.176 33.779 32.500 0.172 0.000 0.891 688 K HN 0.091 nan 8.250 nan 0.000 0.488 689 I N 2.198 122.819 120.570 0.085 0.000 2.530 689 I HA -0.243 3.929 4.170 0.003 0.000 0.257 689 I C 1.919 178.016 176.117 -0.032 0.000 1.179 689 I CA 0.890 62.194 61.300 0.006 0.000 1.440 689 I CB -0.191 37.816 38.000 0.010 0.000 1.087 689 I HN 0.748 nan 8.210 nan 0.000 0.440 690 L N 1.115 122.348 121.223 0.015 0.000 2.027 690 L HA -0.248 4.094 4.340 0.003 0.000 0.206 690 L C 2.584 179.461 176.870 0.012 0.000 1.074 690 L CA 2.453 57.303 54.840 0.016 0.000 0.745 690 L CB -1.090 40.995 42.059 0.042 0.000 0.898 690 L HN 0.419 nan 8.230 nan 0.000 0.433 691 H N -0.667 118.408 119.070 0.009 0.000 2.421 691 H HA -0.073 4.484 4.556 0.001 0.000 0.298 691 H C 2.082 177.402 175.328 -0.012 0.000 1.087 691 H CA 1.919 57.964 56.048 -0.005 0.000 1.330 691 H CB -0.310 29.444 29.762 -0.013 0.000 1.388 691 H HN 0.376 nan 8.280 nan 0.000 0.526 692 R N 0.049 120.105 120.500 -0.741 0.000 2.153 692 R HA 0.122 4.464 4.340 0.003 0.000 0.218 692 R C 2.273 178.442 176.300 -0.218 0.000 1.072 692 R CA 1.023 56.775 56.100 -0.581 0.000 0.990 692 R CB -0.005 30.001 30.300 -0.490 0.000 0.889 692 R HN 0.334 nan 8.270 nan 0.000 0.452 693 L N 0.413 121.552 121.223 -0.141 0.000 2.217 693 L HA -0.088 4.254 4.340 0.003 0.000 0.211 693 L C 2.033 178.877 176.870 -0.043 0.000 1.107 693 L CA 0.895 55.695 54.840 -0.068 0.000 0.783 693 L CB -0.169 41.865 42.059 -0.041 0.000 0.919 693 L HN 0.195 nan 8.230 nan 0.000 0.442 694 L N -1.033 120.170 121.223 -0.035 0.000 2.179 694 L HA -0.131 4.211 4.340 0.003 0.000 0.208 694 L C 2.558 179.427 176.870 -0.002 0.000 1.096 694 L CA 0.879 55.717 54.840 -0.004 0.000 0.779 694 L CB -0.237 41.836 42.059 0.023 0.000 0.922 694 L HN 0.276 nan 8.230 nan 0.000 0.443 695 Q N -0.599 119.195 119.800 -0.011 0.000 2.167 695 Q HA -0.072 4.270 4.340 0.003 0.000 0.202 695 Q C 0.223 176.214 176.000 -0.015 0.000 0.970 695 Q CA 0.704 56.505 55.803 -0.002 0.000 0.855 695 Q CB 0.178 28.917 28.738 0.002 0.000 0.911 695 Q HN 0.474 nan 8.270 nan 0.000 0.438 696 D N 0.000 120.382 120.400 -0.030 0.000 6.856 696 D HA 0.000 4.642 4.640 0.003 0.000 0.175 696 D CA 0.000 53.986 54.000 -0.024 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