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 1l2i_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 0.000 175.331 175.328 0.006 0.000 0.993 687 H CA 0.000 56.053 56.048 0.009 0.000 1.023 687 H CB 0.000 29.765 29.762 0.006 0.000 1.292 688 K N 0.600 121.011 120.400 0.019 0.000 2.230 688 K HA 0.473 4.794 4.320 0.001 0.000 0.219 688 K C 2.076 178.720 176.600 0.074 0.000 1.033 688 K CA 1.003 57.306 56.287 0.028 0.000 0.937 688 K CB -0.640 31.865 32.500 0.008 0.000 1.018 688 K HN 0.486 nan 8.250 nan 0.000 0.463 689 I N 1.042 121.641 120.570 0.049 0.000 2.151 689 I HA -0.234 3.936 4.170 0.001 0.000 0.243 689 I C 2.656 178.806 176.117 0.054 0.000 1.080 689 I CA 1.393 62.720 61.300 0.045 0.000 1.339 689 I CB -0.217 37.799 38.000 0.027 0.000 1.039 689 I HN 0.325 nan 8.210 nan 0.000 0.409 690 L N 0.613 121.870 121.223 0.057 0.000 2.042 690 L HA -0.285 4.055 4.340 0.001 0.000 0.210 690 L C 2.568 179.479 176.870 0.068 0.000 1.076 690 L CA 2.092 56.962 54.840 0.051 0.000 0.749 690 L CB -0.927 41.161 42.059 0.049 0.000 0.893 690 L HN 0.239 nan 8.230 nan 0.000 0.432 691 H N -0.350 118.720 119.070 -0.000 0.000 2.290 691 H HA -0.210 4.346 4.556 -0.000 0.000 0.298 691 H C 2.539 177.867 175.328 -0.000 0.000 1.087 691 H CA 2.463 58.511 56.048 -0.000 0.000 1.291 691 H CB -0.044 29.718 29.762 -0.000 0.000 1.369 691 H HN 0.315 nan 8.280 nan 0.000 0.492 692 R N -0.045 120.505 120.500 0.084 0.000 2.083 692 R HA -0.109 4.232 4.340 0.001 0.000 0.237 692 R C 2.415 178.703 176.300 -0.021 0.000 1.137 692 R CA 1.747 57.859 56.100 0.021 0.000 0.951 692 R CB -0.360 29.970 30.300 0.050 0.000 0.851 692 R HN 0.378 nan 8.270 nan 0.000 0.434 693 L N 0.559 121.778 121.223 -0.006 0.000 2.079 693 L HA -0.201 4.139 4.340 0.001 0.000 0.210 693 L C 2.363 179.213 176.870 -0.033 0.000 1.081 693 L CA 1.104 55.936 54.840 -0.013 0.000 0.752 693 L CB -0.309 41.749 42.059 -0.002 0.000 0.896 693 L HN 0.308 nan 8.230 nan 0.000 0.433 694 L N -1.085 120.105 121.223 -0.055 0.000 2.217 694 L HA -0.168 4.172 4.340 0.001 0.000 0.211 694 L C 2.545 179.358 176.870 -0.095 0.000 1.107 694 L CA 0.911 55.707 54.840 -0.073 0.000 0.783 694 L CB -0.222 41.785 42.059 -0.088 0.000 0.919 694 L HN 0.342 nan 8.230 nan 0.000 0.442 695 Q N -0.665 119.063 119.800 -0.121 0.000 2.163 695 Q HA -0.042 4.299 4.340 0.001 0.000 0.198 695 Q C 0.284 176.249 176.000 -0.059 0.000 0.954 695 Q CA 0.386 56.124 55.803 -0.109 0.000 0.851 695 Q CB 0.299 28.957 28.738 -0.133 0.000 0.928 695 Q HN 0.474 nan 8.270 nan 0.000 0.459 696 D N 0.000 120.374 120.400 -0.043 0.000 6.856 696 D HA 0.000 4.641 4.640 0.001 0.000 0.175 696 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 696 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683