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 2qse_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 0.000 175.463 175.328 0.225 0.000 0.993 687 H CA 0.000 56.126 56.048 0.130 0.000 1.023 687 H CB 0.000 29.813 29.762 0.085 0.000 1.292 688 K N 1.194 121.830 120.400 0.395 0.000 2.141 688 K HA 0.366 4.682 4.320 -0.007 0.000 0.202 688 K C 1.949 178.665 176.600 0.194 0.000 1.045 688 K CA 1.269 57.705 56.287 0.249 0.000 0.971 688 K CB -0.226 32.345 32.500 0.119 0.000 0.795 688 K HN 0.381 nan 8.250 nan 0.000 0.459 689 I N 0.829 121.486 120.570 0.145 0.000 2.151 689 I HA -0.299 3.867 4.170 -0.007 0.000 0.243 689 I C 2.066 178.230 176.117 0.078 0.000 1.080 689 I CA 0.949 62.303 61.300 0.090 0.000 1.339 689 I CB -0.359 37.677 38.000 0.061 0.000 1.039 689 I HN 0.142 nan 8.210 nan 0.000 0.409 690 L N 0.457 121.716 121.223 0.059 0.000 2.079 690 L HA -0.267 4.068 4.340 -0.007 0.000 0.210 690 L C 2.412 179.288 176.870 0.010 0.000 1.081 690 L CA 2.037 56.882 54.840 0.008 0.000 0.752 690 L CB -0.908 41.126 42.059 -0.042 0.000 0.896 690 L HN 0.213 nan 8.230 nan 0.000 0.433 691 H N -0.942 118.142 119.070 0.022 0.000 2.289 691 H HA -0.187 4.366 4.556 -0.006 0.000 0.296 691 H C 2.489 177.827 175.328 0.016 0.000 1.091 691 H CA 2.302 58.363 56.048 0.021 0.000 1.274 691 H CB 0.013 29.793 29.762 0.030 0.000 1.364 691 H HN 0.227 nan 8.280 nan 0.000 0.490 692 R N 0.016 120.616 120.500 0.166 0.000 2.081 692 R HA -0.134 4.202 4.340 -0.007 0.000 0.235 692 R C 1.708 178.042 176.300 0.057 0.000 1.131 692 R CA 1.099 57.253 56.100 0.090 0.000 0.960 692 R CB -0.081 30.258 30.300 0.066 0.000 0.856 692 R HN 0.199 nan 8.270 nan 0.000 0.436 693 L N 0.747 121.997 121.223 0.045 0.000 2.083 693 L HA -0.135 4.201 4.340 -0.007 0.000 0.209 693 L C 2.212 179.091 176.870 0.016 0.000 1.083 693 L CA 1.433 56.287 54.840 0.023 0.000 0.752 693 L CB -0.820 41.247 42.059 0.013 0.000 0.899 693 L HN 0.248 nan 8.230 nan 0.000 0.433 694 L N -1.300 119.931 121.223 0.013 0.000 2.056 694 L HA -0.216 4.120 4.340 -0.007 0.000 0.207 694 L C 2.556 179.435 176.870 0.016 0.000 1.078 694 L CA 1.012 55.853 54.840 0.001 0.000 0.749 694 L CB -0.301 41.743 42.059 -0.025 0.000 0.901 694 L HN 0.346 nan 8.230 nan 0.000 0.433 695 Q N -0.627 119.194 119.800 0.034 0.000 2.224 695 Q HA -0.087 4.248 4.340 -0.007 0.000 0.203 695 Q C 0.144 176.158 176.000 0.024 0.000 0.970 695 Q CA 0.563 56.387 55.803 0.034 0.000 0.865 695 Q CB 0.078 28.845 28.738 0.049 0.000 0.922 695 Q HN 0.455 nan 8.270 nan 0.000 0.445 696 D N 0.000 120.413 120.400 0.022 0.000 6.856 696 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 696 D CA 0.000 54.010 54.000 0.017 0.000 0.868 696 D CB 0.000 40.811 40.800 0.018 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683