################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51582 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Q5E_pH74 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 51582 1 2 '3D HN(CA)CO' . . . 51582 1 3 '3D HN(CO)CA' . . . 51582 1 4 '3D HNCA' . . . 51582 1 5 '3D HN(CO)CACB' . . . 51582 1 6 '2D CACO' . . . 51582 1 7 '2D CON' . . . 51582 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51582 1 2 $software_2 . . 51582 1 3 $software_3 . . 51582 1 4 $software_4 . . 51582 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 PRO C C 13 177.473 0.000 . 1 . . . . . 51 PRO C . 51582 1 2 . 1 . 1 3 3 PRO CA C 13 63.359 0.000 . 1 . . . . . 51 PRO CA . 51582 1 3 . 1 . 1 3 3 PRO CB C 13 32.145 0.000 . 1 . . . . . 51 PRO CB . 51582 1 4 . 1 . 1 4 4 GLY H H 1 8.679 0.001 . 1 . . . . . 52 GLY H . 51582 1 5 . 1 . 1 4 4 GLY C C 13 174.127 0.000 . 1 . . . . . 52 GLY C . 51582 1 6 . 1 . 1 4 4 GLY CA C 13 45.161 0.008 . 1 . . . . . 52 GLY CA . 51582 1 7 . 1 . 1 4 4 GLY N N 15 109.881 0.001 . 1 . . . . . 52 GLY N . 51582 1 8 . 1 . 1 5 5 ALA H H 1 8.339 0.001 . 1 . . . . . 53 ALA H . 51582 1 9 . 1 . 1 5 5 ALA C C 13 178.554 0.000 . 1 . . . . . 53 ALA C . 51582 1 10 . 1 . 1 5 5 ALA CA C 13 53.125 0.000 . 1 . . . . . 53 ALA CA . 51582 1 11 . 1 . 1 5 5 ALA CB C 13 19.216 0.000 . 1 . . . . . 53 ALA CB . 51582 1 12 . 1 . 1 5 5 ALA N N 15 123.928 0.003 . 1 . . . . . 53 ALA N . 51582 1 13 . 1 . 1 6 6 SER H H 1 8.519 0.002 . 1 . . . . . 54 SER H . 51582 1 14 . 1 . 1 6 6 SER C C 13 175.340 0.000 . 1 . . . . . 54 SER C . 51582 1 15 . 1 . 1 6 6 SER CA C 13 58.992 0.000 . 1 . . . . . 54 SER CA . 51582 1 16 . 1 . 1 6 6 SER CB C 13 63.329 0.000 . 1 . . . . . 54 SER CB . 51582 1 17 . 1 . 1 6 6 SER N N 15 115.244 0.010 . 1 . . . . . 54 SER N . 51582 1 18 . 1 . 1 7 7 LEU H H 1 8.318 0.000 . 1 . . . . . 55 LEU H . 51582 1 19 . 1 . 1 7 7 LEU C C 13 178.328 0.000 . 1 . . . . . 55 LEU C . 51582 1 20 . 1 . 1 7 7 LEU CA C 13 56.558 0.000 . 1 . . . . . 55 LEU CA . 51582 1 21 . 1 . 1 7 7 LEU CB C 13 41.772 0.000 . 1 . . . . . 55 LEU CB . 51582 1 22 . 1 . 1 7 7 LEU N N 15 124.562 0.009 . 1 . . . . . 55 LEU N . 51582 1 23 . 1 . 1 8 8 LEU H H 1 8.071 0.001 . 1 . . . . . 56 LEU H . 51582 1 24 . 1 . 1 8 8 LEU C C 13 178.307 0.000 . 1 . . . . . 56 LEU C . 51582 1 25 . 1 . 1 8 8 LEU CA C 13 56.548 0.000 . 1 . . . . . 56 LEU CA . 51582 1 26 . 1 . 1 8 8 LEU CB C 13 41.892 0.000 . 1 . . . . . 56 LEU CB . 51582 1 27 . 1 . 1 8 8 LEU N N 15 121.141 0.001 . 1 . . . . . 56 LEU N . 51582 1 28 . 1 . 1 9 9 LEU H H 1 7.961 0.001 . 1 . . . . . 57 LEU H . 51582 1 29 . 1 . 1 9 9 LEU C C 13 178.607 0.000 . 1 . . . . . 57 LEU C . 51582 1 30 . 1 . 1 9 9 LEU CA C 13 56.609 0.000 . 1 . . . . . 57 LEU CA . 51582 1 31 . 1 . 1 9 9 LEU CB C 13 41.829 0.000 . 1 . . . . . 57 LEU CB . 51582 1 32 . 1 . 1 9 9 LEU N N 15 121.282 0.003 . 1 . . . . . 57 LEU N . 51582 1 33 . 1 . 1 10 10 LEU H H 1 8.058 0.003 . 1 . . . . . 58 LEU H . 51582 1 34 . 1 . 1 10 10 LEU C C 13 178.871 0.000 . 1 . . . . . 58 LEU C . 51582 1 35 . 1 . 1 10 10 LEU CA C 13 56.872 0.000 . 1 . . . . . 58 LEU CA . 51582 1 36 . 1 . 1 10 10 LEU CB C 13 41.836 0.000 . 1 . . . . . 58 LEU CB . 51582 1 37 . 1 . 1 10 10 LEU N N 15 121.066 0.002 . 1 . . . . . 58 LEU N . 51582 1 38 . 1 . 1 11 11 GLN H H 1 8.289 0.001 . 1 . . . . . 59 GLN H . 51582 1 39 . 1 . 1 11 11 GLN HE21 H 1 7.705 0.000 . 1 . . . . . 59 GLN HE21 . 51582 1 40 . 1 . 1 11 11 GLN C C 13 177.792 0.000 . 1 . . . . . 59 GLN C . 51582 1 41 . 1 . 1 11 11 GLN CA C 13 57.871 0.000 . 1 . . . . . 59 GLN CA . 51582 1 42 . 1 . 1 11 11 GLN CB C 13 28.765 0.000 . 1 . . . . . 59 GLN CB . 51582 1 43 . 1 . 1 11 11 GLN CG C 13 33.778 0.000 . 1 . . . . . 59 GLN CG . 51582 1 44 . 1 . 1 11 11 GLN N N 15 119.932 0.003 . 1 . . . . . 59 GLN N . 51582 1 45 . 1 . 1 11 11 GLN NE2 N 15 112.162 0.000 . 1 . . . . . 59 GLN NE2 . 51582 1 46 . 1 . 1 12 12 GLN H H 1 8.353 0.002 . 1 . . . . . 60 GLN H . 51582 1 47 . 1 . 1 12 12 GLN HE21 H 1 7.647 0.000 . 1 . . . . . 60 GLN HE21 . 51582 1 48 . 1 . 1 12 12 GLN C C 13 177.915 0.000 . 1 . . . . . 60 GLN C . 51582 1 49 . 1 . 1 12 12 GLN CA C 13 57.828 0.000 . 1 . . . . . 60 GLN CA . 51582 1 50 . 1 . 1 12 12 GLN CB C 13 28.763 0.000 . 1 . . . . . 60 GLN CB . 51582 1 51 . 1 . 1 12 12 GLN CG C 13 34.029 0.000 . 1 . . . . . 60 GLN CG . 51582 1 52 . 1 . 1 12 12 GLN N N 15 120.290 0.000 . 1 . . . . . 60 GLN N . 51582 1 53 . 1 . 1 12 12 GLN NE2 N 15 112.052 0.000 . 1 . . . . . 60 GLN NE2 . 51582 1 54 . 1 . 1 13 13 GLN H H 1 8.431 0.001 . 1 . . . . . 61 GLN H . 51582 1 55 . 1 . 1 13 13 GLN HE21 H 1 7.611 0.000 . 1 . . . . . 61 GLN HE21 . 51582 1 56 . 1 . 1 13 13 GLN C C 13 177.853 0.000 . 1 . . . . . 61 GLN C . 51582 1 57 . 1 . 1 13 13 GLN CA C 13 57.791 0.000 . 1 . . . . . 61 GLN CA . 51582 1 58 . 1 . 1 13 13 GLN CB C 13 28.819 0.000 . 1 . . . . . 61 GLN CB . 51582 1 59 . 1 . 1 13 13 GLN CG C 13 33.896 0.000 . 1 . . . . . 61 GLN CG . 51582 1 60 . 1 . 1 13 13 GLN N N 15 120.416 0.006 . 1 . . . . . 61 GLN N . 51582 1 61 . 1 . 1 13 13 GLN NE2 N 15 111.867 0.000 . 1 . . . . . 61 GLN NE2 . 51582 1 62 . 1 . 1 14 14 GLN H H 1 8.393 0.001 . 1 . . . . . 62 GLN H . 51582 1 63 . 1 . 1 14 14 GLN HE21 H 1 7.608 0.000 . 1 . . . . . 62 GLN HE21 . 51582 1 64 . 1 . 1 14 14 GLN C C 13 177.745 0.000 . 1 . . . . . 62 GLN C . 51582 1 65 . 1 . 1 14 14 GLN CA C 13 57.722 0.000 . 1 . . . . . 62 GLN CA . 51582 1 66 . 1 . 1 14 14 GLN CB C 13 28.737 0.000 . 1 . . . . . 62 GLN CB . 51582 1 67 . 1 . 1 14 14 GLN CG C 13 33.909 0.000 . 1 . . . . . 62 GLN CG . 51582 1 68 . 1 . 1 14 14 GLN N N 15 120.626 0.002 . 1 . . . . . 62 GLN N . 51582 1 69 . 1 . 1 14 14 GLN NE2 N 15 112.216 0.000 . 1 . . . . . 62 GLN NE2 . 51582 1 70 . 1 . 1 15 15 GLU H H 1 8.406 0.001 . 1 . . . . . 63 GLU H . 51582 1 71 . 1 . 1 15 15 GLU C C 13 178.134 0.000 . 1 . . . . . 63 GLU C . 51582 1 72 . 1 . 1 15 15 GLU CA C 13 58.295 0.000 . 1 . . . . . 63 GLU CA . 51582 1 73 . 1 . 1 15 15 GLU CB C 13 29.641 0.000 . 1 . . . . . 63 GLU CB . 51582 1 74 . 1 . 1 15 15 GLU CG C 13 36.369 0.000 . 1 . . . . . 63 GLU CG . 51582 1 75 . 1 . 1 15 15 GLU N N 15 121.231 0.001 . 1 . . . . . 63 GLU N . 51582 1 76 . 1 . 1 16 16 GLN H H 1 8.311 0.001 . 1 . . . . . 64 GLN H . 51582 1 77 . 1 . 1 16 16 GLN HE21 H 1 7.641 0.000 . 1 . . . . . 64 GLN HE21 . 51582 1 78 . 1 . 1 16 16 GLN C C 13 177.599 0.000 . 1 . . . . . 64 GLN C . 51582 1 79 . 1 . 1 16 16 GLN CA C 13 57.504 0.012 . 1 . . . . . 64 GLN CA . 51582 1 80 . 1 . 1 16 16 GLN CB C 13 28.673 0.000 . 1 . . . . . 64 GLN CB . 51582 1 81 . 1 . 1 16 16 GLN CG C 13 33.887 0.000 . 1 . . . . . 64 GLN CG . 51582 1 82 . 1 . 1 16 16 GLN N N 15 120.088 0.000 . 1 . . . . . 64 GLN N . 51582 1 83 . 1 . 1 16 16 GLN NE2 N 15 112.471 0.000 . 1 . . . . . 64 GLN NE2 . 51582 1 84 . 1 . 1 17 17 GLN H H 1 8.312 0.001 . 1 . . . . . 65 GLN H . 51582 1 85 . 1 . 1 17 17 GLN HE21 H 1 7.614 0.000 . 1 . . . . . 65 GLN HE21 . 51582 1 86 . 1 . 1 17 17 GLN C C 13 177.522 0.000 . 1 . . . . . 65 GLN C . 51582 1 87 . 1 . 1 17 17 GLN CA C 13 57.478 0.054 . 1 . . . . . 65 GLN CA . 51582 1 88 . 1 . 1 17 17 GLN CB C 13 28.622 0.000 . 1 . . . . . 65 GLN CB . 51582 1 89 . 1 . 1 17 17 GLN CG C 13 33.833 0.000 . 1 . . . . . 65 GLN CG . 51582 1 90 . 1 . 1 17 17 GLN N N 15 120.345 0.000 . 1 . . . . . 65 GLN N . 51582 1 91 . 1 . 1 17 17 GLN NE2 N 15 112.441 0.000 . 1 . . . . . 65 GLN NE2 . 51582 1 92 . 1 . 1 18 18 GLN H H 1 8.344 0.000 . 1 . . . . . 66 GLN H . 51582 1 93 . 1 . 1 18 18 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 66 GLN HE21 . 51582 1 94 . 1 . 1 18 18 GLN C C 13 177.381 0.000 . 1 . . . . . 66 GLN C . 51582 1 95 . 1 . 1 18 18 GLN CA C 13 57.374 0.000 . 1 . . . . . 66 GLN CA . 51582 1 96 . 1 . 1 18 18 GLN CB C 13 28.720 0.000 . 1 . . . . . 66 GLN CB . 51582 1 97 . 1 . 1 18 18 GLN CG C 13 33.846 0.000 . 1 . . . . . 66 GLN CG . 51582 1 98 . 1 . 1 18 18 GLN N N 15 120.335 0.001 . 1 . . . . . 66 GLN N . 51582 1 99 . 1 . 1 18 18 GLN NE2 N 15 112.544 0.000 . 1 . . . . . 66 GLN NE2 . 51582 1 100 . 1 . 1 19 19 GLN H H 1 8.350 0.000 . 1 . . . . . 67 GLN H . 51582 1 101 . 1 . 1 19 19 GLN HE21 H 1 7.649 0.000 . 1 . . . . . 67 GLN HE21 . 51582 1 102 . 1 . 1 19 19 GLN C C 13 177.357 0.000 . 1 . . . . . 67 GLN C . 51582 1 103 . 1 . 1 19 19 GLN CA C 13 57.265 0.014 . 1 . . . . . 67 GLN CA . 51582 1 104 . 1 . 1 19 19 GLN CB C 13 28.754 0.000 . 1 . . . . . 67 GLN CB . 51582 1 105 . 1 . 1 19 19 GLN CG C 13 33.875 0.000 . 1 . . . . . 67 GLN CG . 51582 1 106 . 1 . 1 19 19 GLN N N 15 120.341 0.001 . 1 . . . . . 67 GLN N . 51582 1 107 . 1 . 1 19 19 GLN NE2 N 15 112.576 0.000 . 1 . . . . . 67 GLN NE2 . 51582 1 108 . 1 . 1 20 20 GLN H H 1 8.352 0.000 . 1 . . . . . 68 GLN H . 51582 1 109 . 1 . 1 20 20 GLN HE21 H 1 7.623 0.000 . 1 . . . . . 68 GLN HE21 . 51582 1 110 . 1 . 1 20 20 GLN C C 13 177.177 0.000 . 1 . . . . . 68 GLN C . 51582 1 111 . 1 . 1 20 20 GLN CA C 13 57.105 0.000 . 1 . . . . . 68 GLN CA . 51582 1 112 . 1 . 1 20 20 GLN CB C 13 28.826 0.000 . 1 . . . . . 68 GLN CB . 51582 1 113 . 1 . 1 20 20 GLN CG C 13 33.875 0.000 . 1 . . . . . 68 GLN CG . 51582 1 114 . 1 . 1 20 20 GLN N N 15 120.367 0.001 . 1 . . . . . 68 GLN N . 51582 1 115 . 1 . 1 20 20 GLN NE2 N 15 112.564 0.000 . 1 . . . . . 68 GLN NE2 . 51582 1 116 . 1 . 1 21 21 GLN H H 1 8.359 0.000 . 1 . . . . . 69 GLN H . 51582 1 117 . 1 . 1 21 21 GLN HE21 H 1 7.621 0.000 . 1 . . . . . 69 GLN HE21 . 51582 1 118 . 1 . 1 21 21 GLN C C 13 177.038 0.000 . 1 . . . . . 69 GLN C . 51582 1 119 . 1 . 1 21 21 GLN CA C 13 56.951 0.032 . 1 . . . . . 69 GLN CA . 51582 1 120 . 1 . 1 21 21 GLN CB C 13 28.870 0.000 . 1 . . . . . 69 GLN CB . 51582 1 121 . 1 . 1 21 21 GLN CG C 13 33.883 0.000 . 1 . . . . . 69 GLN CG . 51582 1 122 . 1 . 1 21 21 GLN N N 15 120.418 0.000 . 1 . . . . . 69 GLN N . 51582 1 123 . 1 . 1 21 21 GLN NE2 N 15 112.603 0.000 . 1 . . . . . 69 GLN NE2 . 51582 1 124 . 1 . 1 22 22 GLN H H 1 8.373 0.001 . 1 . . . . . 70 GLN H . 51582 1 125 . 1 . 1 22 22 GLN HE21 H 1 7.621 0.000 . 1 . . . . . 70 GLN HE21 . 51582 1 126 . 1 . 1 22 22 GLN C C 13 176.923 0.000 . 1 . . . . . 70 GLN C . 51582 1 127 . 1 . 1 22 22 GLN CA C 13 56.824 0.000 . 1 . . . . . 70 GLN CA . 51582 1 128 . 1 . 1 22 22 GLN CB C 13 28.929 0.000 . 1 . . . . . 70 GLN CB . 51582 1 129 . 1 . 1 22 22 GLN CG C 13 33.908 0.000 . 1 . . . . . 70 GLN CG . 51582 1 130 . 1 . 1 22 22 GLN N N 15 120.484 0.001 . 1 . . . . . 70 GLN N . 51582 1 131 . 1 . 1 22 22 GLN NE2 N 15 112.670 0.000 . 1 . . . . . 70 GLN NE2 . 51582 1 132 . 1 . 1 23 23 GLN H H 1 8.387 0.001 . 1 . . . . . 71 GLN H . 51582 1 133 . 1 . 1 23 23 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 71 GLN HE21 . 51582 1 134 . 1 . 1 23 23 GLN C C 13 176.741 0.000 . 1 . . . . . 71 GLN C . 51582 1 135 . 1 . 1 23 23 GLN CA C 13 56.622 0.000 . 1 . . . . . 71 GLN CA . 51582 1 136 . 1 . 1 23 23 GLN CB C 13 28.975 0.000 . 1 . . . . . 71 GLN CB . 51582 1 137 . 1 . 1 23 23 GLN CG C 13 33.850 0.000 . 1 . . . . . 71 GLN CG . 51582 1 138 . 1 . 1 23 23 GLN N N 15 120.540 0.002 . 1 . . . . . 71 GLN N . 51582 1 139 . 1 . 1 23 23 GLN NE2 N 15 112.746 0.000 . 1 . . . . . 71 GLN NE2 . 51582 1 140 . 1 . 1 24 24 GLN H H 1 8.397 0.001 . 1 . . . . . 72 GLN H . 51582 1 141 . 1 . 1 24 24 GLN HE21 H 1 7.634 0.000 . 1 . . . . . 72 GLN HE21 . 51582 1 142 . 1 . 1 24 24 GLN C C 13 176.438 0.000 . 1 . . . . . 72 GLN C . 51582 1 143 . 1 . 1 24 24 GLN CA C 13 56.289 0.019 . 1 . . . . . 72 GLN CA . 51582 1 144 . 1 . 1 24 24 GLN CB C 13 29.190 0.000 . 1 . . . . . 72 GLN CB . 51582 1 145 . 1 . 1 24 24 GLN CG C 13 33.767 0.000 . 1 . . . . . 72 GLN CG . 51582 1 146 . 1 . 1 24 24 GLN N N 15 120.674 0.006 . 1 . . . . . 72 GLN N . 51582 1 147 . 1 . 1 24 24 GLN NE2 N 15 112.873 0.000 . 1 . . . . . 72 GLN NE2 . 51582 1 148 . 1 . 1 25 25 GLN H H 1 8.407 0.001 . 1 . . . . . 73 GLN H . 51582 1 149 . 1 . 1 25 25 GLN HE21 H 1 7.641 0.000 . 1 . . . . . 73 GLN HE21 . 51582 1 150 . 1 . 1 25 25 GLN C C 13 176.133 0.000 . 1 . . . . . 73 GLN C . 51582 1 151 . 1 . 1 25 25 GLN CA C 13 56.084 0.000 . 1 . . . . . 73 GLN CA . 51582 1 152 . 1 . 1 25 25 GLN CB C 13 29.295 0.000 . 1 . . . . . 73 GLN CB . 51582 1 153 . 1 . 1 25 25 GLN CG C 13 33.700 0.000 . 1 . . . . . 73 GLN CG . 51582 1 154 . 1 . 1 25 25 GLN N N 15 120.873 0.001 . 1 . . . . . 73 GLN N . 51582 1 155 . 1 . 1 25 25 GLN NE2 N 15 112.959 0.000 . 1 . . . . . 73 GLN NE2 . 51582 1 156 . 1 . 1 26 26 GLN H H 1 8.423 0.001 . 1 . . . . . 74 GLN H . 51582 1 157 . 1 . 1 26 26 GLN HE21 H 1 7.654 0.000 . 1 . . . . . 74 GLN HE21 . 51582 1 158 . 1 . 1 26 26 GLN C C 13 175.860 0.000 . 1 . . . . . 74 GLN C . 51582 1 159 . 1 . 1 26 26 GLN CA C 13 55.828 0.027 . 1 . . . . . 74 GLN CA . 51582 1 160 . 1 . 1 26 26 GLN CB C 13 29.380 0.000 . 1 . . . . . 74 GLN CB . 51582 1 161 . 1 . 1 26 26 GLN CG C 13 33.692 0.000 . 1 . . . . . 74 GLN CG . 51582 1 162 . 1 . 1 26 26 GLN N N 15 121.503 0.001 . 1 . . . . . 74 GLN N . 51582 1 163 . 1 . 1 26 26 GLN NE2 N 15 113.103 0.000 . 1 . . . . . 74 GLN NE2 . 51582 1 164 . 1 . 1 27 27 LYS H H 1 8.413 0.001 . 1 . . . . . 75 LYS H . 51582 1 165 . 1 . 1 27 27 LYS C C 13 176.014 0.000 . 1 . . . . . 75 LYS C . 51582 1 166 . 1 . 1 27 27 LYS CA C 13 56.377 0.000 . 1 . . . . . 75 LYS CA . 51582 1 167 . 1 . 1 27 27 LYS CB C 13 33.088 0.000 . 1 . . . . . 75 LYS CB . 51582 1 168 . 1 . 1 27 27 LYS N N 15 123.548 0.000 . 1 . . . . . 75 LYS N . 51582 1 169 . 1 . 1 28 28 LYS H H 1 8.413 0.001 . 1 . . . . . 76 LYS H . 51582 1 170 . 1 . 1 28 28 LYS C C 13 175.176 0.000 . 1 . . . . . 76 LYS C . 51582 1 171 . 1 . 1 28 28 LYS CA C 13 56.072 0.000 . 1 . . . . . 76 LYS CA . 51582 1 172 . 1 . 1 28 28 LYS CB C 13 33.263 0.000 . 1 . . . . . 76 LYS CB . 51582 1 173 . 1 . 1 28 28 LYS N N 15 123.783 0.002 . 1 . . . . . 76 LYS N . 51582 1 174 . 1 . 1 29 29 TYR H H 1 7.879 0.001 . 1 . . . . . 77 TYR H . 51582 1 175 . 1 . 1 29 29 TYR N N 15 114.377 0.001 . 1 . . . . . 77 TYR N . 51582 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51582 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Q5E_pH28 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '3D HNCO' . . . 51582 2 9 '3D HN(CA)CO' . . . 51582 2 10 '3D HN(CO)CA' . . . 51582 2 11 '3D HNCA' . . . 51582 2 12 '3D HN(CO)CACB' . . . 51582 2 13 '2D CON' . . . 51582 2 14 '2D CACO' . . . 51582 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51582 2 2 $software_2 . . 51582 2 3 $software_3 . . 51582 2 4 $software_4 . . 51582 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LYS C C 13 172.524 0.000 . 1 . . . . . 49 LYS C . 51582 2 2 . 1 . 1 1 1 LYS CA C 13 55.500 0.000 . 1 . . . . . 49 LYS CA . 51582 2 3 . 1 . 1 1 1 LYS CB C 13 33.275 0.000 . 1 . . . . . 49 LYS CB . 51582 2 4 . 1 . 1 2 2 LYS H H 1 8.915 0.000 . 1 . . . . . 50 LYS H . 51582 2 5 . 1 . 1 2 2 LYS C C 13 174.404 0.000 . 1 . . . . . 50 LYS C . 51582 2 6 . 1 . 1 2 2 LYS N N 15 125.736 0.003 . 1 . . . . . 50 LYS N . 51582 2 7 . 1 . 1 3 3 PRO C C 13 177.365 0.000 . 1 . . . . . 51 PRO C . 51582 2 8 . 1 . 1 3 3 PRO CA C 13 63.317 0.000 . 1 . . . . . 51 PRO CA . 51582 2 9 . 1 . 1 3 3 PRO CB C 13 32.222 0.000 . 1 . . . . . 51 PRO CB . 51582 2 10 . 1 . 1 4 4 GLY H H 1 8.604 0.000 . 1 . . . . . 52 GLY H . 51582 2 11 . 1 . 1 4 4 GLY C C 13 173.974 0.000 . 1 . . . . . 52 GLY C . 51582 2 12 . 1 . 1 4 4 GLY CA C 13 45.031 0.000 . 1 . . . . . 52 GLY CA . 51582 2 13 . 1 . 1 4 4 GLY N N 15 109.581 0.001 . 1 . . . . . 52 GLY N . 51582 2 14 . 1 . 1 5 5 ALA H H 1 8.349 0.001 . 1 . . . . . 53 ALA H . 51582 2 15 . 1 . 1 5 5 ALA C C 13 178.432 0.000 . 1 . . . . . 53 ALA C . 51582 2 16 . 1 . 1 5 5 ALA CA C 13 53.163 0.000 . 1 . . . . . 53 ALA CA . 51582 2 17 . 1 . 1 5 5 ALA CB C 13 19.359 0.000 . 1 . . . . . 53 ALA CB . 51582 2 18 . 1 . 1 5 5 ALA N N 15 123.876 0.000 . 1 . . . . . 53 ALA N . 51582 2 19 . 1 . 1 6 6 SER H H 1 8.476 0.000 . 1 . . . . . 54 SER H . 51582 2 20 . 1 . 1 6 6 SER C C 13 175.250 0.004 . 1 . . . . . 54 SER C . 51582 2 21 . 1 . 1 6 6 SER CA C 13 58.844 0.000 . 1 . . . . . 54 SER CA . 51582 2 22 . 1 . 1 6 6 SER CB C 13 63.447 0.000 . 1 . . . . . 54 SER CB . 51582 2 23 . 1 . 1 6 6 SER N N 15 115.289 0.001 . 1 . . . . . 54 SER N . 51582 2 24 . 1 . 1 7 7 LEU H H 1 8.357 0.001 . 1 . . . . . 55 LEU H . 51582 2 25 . 1 . 1 7 7 LEU C C 13 178.350 0.001 . 1 . . . . . 55 LEU C . 51582 2 26 . 1 . 1 7 7 LEU CA C 13 56.715 0.000 . 1 . . . . . 55 LEU CA . 51582 2 27 . 1 . 1 7 7 LEU CB C 13 41.761 0.000 . 1 . . . . . 55 LEU CB . 51582 2 28 . 1 . 1 7 7 LEU N N 15 124.698 0.000 . 1 . . . . . 55 LEU N . 51582 2 29 . 1 . 1 8 8 LEU H H 1 8.081 0.001 . 1 . . . . . 56 LEU H . 51582 2 30 . 1 . 1 8 8 LEU C C 13 178.460 0.002 . 1 . . . . . 56 LEU C . 51582 2 31 . 1 . 1 8 8 LEU CA C 13 56.715 0.000 . 1 . . . . . 56 LEU CA . 51582 2 32 . 1 . 1 8 8 LEU CB C 13 41.841 0.000 . 1 . . . . . 56 LEU CB . 51582 2 33 . 1 . 1 8 8 LEU N N 15 120.981 0.002 . 1 . . . . . 56 LEU N . 51582 2 34 . 1 . 1 9 9 LEU H H 1 7.956 0.001 . 1 . . . . . 57 LEU H . 51582 2 35 . 1 . 1 9 9 LEU C C 13 178.736 0.000 . 1 . . . . . 57 LEU C . 51582 2 36 . 1 . 1 9 9 LEU CA C 13 56.795 0.000 . 1 . . . . . 57 LEU CA . 51582 2 37 . 1 . 1 9 9 LEU CB C 13 41.734 0.000 . 1 . . . . . 57 LEU CB . 51582 2 38 . 1 . 1 9 9 LEU N N 15 121.293 0.002 . 1 . . . . . 57 LEU N . 51582 2 39 . 1 . 1 10 10 LEU H H 1 8.064 0.002 . 1 . . . . . 58 LEU H . 51582 2 40 . 1 . 1 10 10 LEU C C 13 179.039 0.000 . 1 . . . . . 58 LEU C . 51582 2 41 . 1 . 1 10 10 LEU CA C 13 57.167 0.000 . 1 . . . . . 58 LEU CA . 51582 2 42 . 1 . 1 10 10 LEU CB C 13 41.761 0.000 . 1 . . . . . 58 LEU CB . 51582 2 43 . 1 . 1 10 10 LEU N N 15 121.040 0.001 . 1 . . . . . 58 LEU N . 51582 2 44 . 1 . 1 11 11 GLN H H 1 8.299 0.001 . 1 . . . . . 59 GLN H . 51582 2 45 . 1 . 1 11 11 GLN HE21 H 1 7.592 0.006 . 1 . . . . . 59 GLN HE21 . 51582 2 46 . 1 . 1 11 11 GLN C C 13 178.132 0.000 . 1 . . . . . 59 GLN C . 51582 2 47 . 1 . 1 11 11 GLN CA C 13 58.076 0.004 . 1 . . . . . 59 GLN CA . 51582 2 48 . 1 . 1 11 11 GLN CB C 13 28.693 0.000 . 1 . . . . . 59 GLN CB . 51582 2 49 . 1 . 1 11 11 GLN N N 15 119.645 0.001 . 1 . . . . . 59 GLN N . 51582 2 50 . 1 . 1 11 11 GLN NE2 N 15 111.726 0.062 . 1 . . . . . 59 GLN NE2 . 51582 2 51 . 1 . 1 12 12 GLN H H 1 8.342 0.000 . 1 . . . . . 60 GLN H . 51582 2 52 . 1 . 1 12 12 GLN HE21 H 1 7.602 0.000 . 1 . . . . . 60 GLN HE21 . 51582 2 53 . 1 . 1 12 12 GLN C C 13 178.128 0.000 . 1 . . . . . 60 GLN C . 51582 2 54 . 1 . 1 12 12 GLN CA C 13 58.076 0.005 . 1 . . . . . 60 GLN CA . 51582 2 55 . 1 . 1 12 12 GLN CB C 13 28.590 0.000 . 1 . . . . . 60 GLN CB . 51582 2 56 . 1 . 1 12 12 GLN N N 15 120.345 0.001 . 1 . . . . . 60 GLN N . 51582 2 57 . 1 . 1 12 12 GLN NE2 N 15 111.661 0.000 . 1 . . . . . 60 GLN NE2 . 51582 2 58 . 1 . 1 13 13 GLN H H 1 8.446 0.000 . 1 . . . . . 61 GLN H . 51582 2 59 . 1 . 1 13 13 GLN HE21 H 1 7.604 0.001 . 1 . . . . . 61 GLN HE21 . 51582 2 60 . 1 . 1 13 13 GLN C C 13 178.107 0.000 . 1 . . . . . 61 GLN C . 51582 2 61 . 1 . 1 13 13 GLN CA C 13 58.046 0.010 . 1 . . . . . 61 GLN CA . 51582 2 62 . 1 . 1 13 13 GLN CB C 13 28.548 0.000 . 1 . . . . . 61 GLN CB . 51582 2 63 . 1 . 1 13 13 GLN N N 15 120.393 0.000 . 1 . . . . . 61 GLN N . 51582 2 64 . 1 . 1 13 13 GLN NE2 N 15 111.909 0.010 . 1 . . . . . 61 GLN NE2 . 51582 2 65 . 1 . 1 14 14 GLN H H 1 8.399 0.001 . 1 . . . . . 62 GLN H . 51582 2 66 . 1 . 1 14 14 GLN HE21 H 1 7.602 0.002 . 1 . . . . . 62 GLN HE21 . 51582 2 67 . 1 . 1 14 14 GLN C C 13 177.925 0.001 . 1 . . . . . 62 GLN C . 51582 2 68 . 1 . 1 14 14 GLN CA C 13 57.919 0.000 . 1 . . . . . 62 GLN CA . 51582 2 69 . 1 . 1 14 14 GLN CB C 13 28.507 0.000 . 1 . . . . . 62 GLN CB . 51582 2 70 . 1 . 1 14 14 GLN N N 15 120.309 0.003 . 1 . . . . . 62 GLN N . 51582 2 71 . 1 . 1 14 14 GLN NE2 N 15 112.059 0.012 . 1 . . . . . 62 GLN NE2 . 51582 2 72 . 1 . 1 15 15 GLU H H 1 8.297 0.000 . 1 . . . . . 63 GLU H . 51582 2 73 . 1 . 1 15 15 GLU C C 13 177.809 0.000 . 1 . . . . . 63 GLU C . 51582 2 74 . 1 . 1 15 15 GLU CA C 13 57.798 0.000 . 1 . . . . . 63 GLU CA . 51582 2 75 . 1 . 1 15 15 GLU CB C 13 28.507 0.000 . 1 . . . . . 63 GLU CB . 51582 2 76 . 1 . 1 15 15 GLU N N 15 120.272 0.006 . 1 . . . . . 63 GLU N . 51582 2 77 . 1 . 1 16 16 GLN H H 1 8.289 0.000 . 1 . . . . . 64 GLN H . 51582 2 78 . 1 . 1 16 16 GLN HE21 H 1 7.608 0.001 . 1 . . . . . 64 GLN HE21 . 51582 2 79 . 1 . 1 16 16 GLN C C 13 177.674 0.000 . 1 . . . . . 64 GLN C . 51582 2 80 . 1 . 1 16 16 GLN CA C 13 57.729 0.002 . 1 . . . . . 64 GLN CA . 51582 2 81 . 1 . 1 16 16 GLN CB C 13 28.465 0.000 . 1 . . . . . 64 GLN CB . 51582 2 82 . 1 . 1 16 16 GLN N N 15 120.244 0.001 . 1 . . . . . 64 GLN N . 51582 2 83 . 1 . 1 16 16 GLN NE2 N 15 112.251 0.005 . 1 . . . . . 64 GLN NE2 . 51582 2 84 . 1 . 1 17 17 GLN H H 1 8.284 0.000 . 1 . . . . . 65 GLN H . 51582 2 85 . 1 . 1 17 17 GLN HE21 H 1 7.611 0.000 . 1 . . . . . 65 GLN HE21 . 51582 2 86 . 1 . 1 17 17 GLN C C 13 177.660 0.000 . 1 . . . . . 65 GLN C . 51582 2 87 . 1 . 1 17 17 GLN CA C 13 57.592 0.011 . 1 . . . . . 65 GLN CA . 51582 2 88 . 1 . 1 17 17 GLN CB C 13 28.590 0.000 . 1 . . . . . 65 GLN CB . 51582 2 89 . 1 . 1 17 17 GLN N N 15 120.243 0.000 . 1 . . . . . 65 GLN N . 51582 2 90 . 1 . 1 17 17 GLN NE2 N 15 112.319 0.003 . 1 . . . . . 65 GLN NE2 . 51582 2 91 . 1 . 1 18 18 GLN H H 1 8.313 0.000 . 1 . . . . . 66 GLN H . 51582 2 92 . 1 . 1 18 18 GLN HE21 H 1 7.612 0.000 . 1 . . . . . 66 GLN HE21 . 51582 2 93 . 1 . 1 18 18 GLN C C 13 177.553 0.000 . 1 . . . . . 66 GLN C . 51582 2 94 . 1 . 1 18 18 GLN CA C 13 57.522 0.003 . 1 . . . . . 66 GLN CA . 51582 2 95 . 1 . 1 18 18 GLN CB C 13 28.652 0.000 . 1 . . . . . 66 GLN CB . 51582 2 96 . 1 . 1 18 18 GLN N N 15 120.257 0.003 . 1 . . . . . 66 GLN N . 51582 2 97 . 1 . 1 18 18 GLN NE2 N 15 112.387 0.000 . 1 . . . . . 66 GLN NE2 . 51582 2 98 . 1 . 1 19 19 GLN H H 1 8.324 0.000 . 1 . . . . . 67 GLN H . 51582 2 99 . 1 . 1 19 19 GLN HE21 H 1 7.605 0.001 . 1 . . . . . 67 GLN HE21 . 51582 2 100 . 1 . 1 19 19 GLN C C 13 177.457 0.000 . 1 . . . . . 67 GLN C . 51582 2 101 . 1 . 1 19 19 GLN CA C 13 57.375 0.013 . 1 . . . . . 67 GLN CA . 51582 2 102 . 1 . 1 19 19 GLN CB C 13 28.678 0.000 . 1 . . . . . 67 GLN CB . 51582 2 103 . 1 . 1 19 19 GLN N N 15 120.276 0.005 . 1 . . . . . 67 GLN N . 51582 2 104 . 1 . 1 19 19 GLN NE2 N 15 112.500 0.011 . 1 . . . . . 67 GLN NE2 . 51582 2 105 . 1 . 1 20 20 GLN H H 1 8.331 0.000 . 1 . . . . . 68 GLN H . 51582 2 106 . 1 . 1 20 20 GLN HE21 H 1 7.615 0.002 . 1 . . . . . 68 GLN HE21 . 51582 2 107 . 1 . 1 20 20 GLN C C 13 177.341 0.000 . 1 . . . . . 68 GLN C . 51582 2 108 . 1 . 1 20 20 GLN CA C 13 57.226 0.009 . 1 . . . . . 68 GLN CA . 51582 2 109 . 1 . 1 20 20 GLN CB C 13 28.699 0.000 . 1 . . . . . 68 GLN CB . 51582 2 110 . 1 . 1 20 20 GLN N N 15 120.315 0.001 . 1 . . . . . 68 GLN N . 51582 2 111 . 1 . 1 20 20 GLN NE2 N 15 112.455 0.008 . 1 . . . . . 68 GLN NE2 . 51582 2 112 . 1 . 1 21 21 GLN H H 1 8.341 0.000 . 1 . . . . . 69 GLN H . 51582 2 113 . 1 . 1 21 21 GLN HE21 H 1 7.618 0.001 . 1 . . . . . 69 GLN HE21 . 51582 2 114 . 1 . 1 21 21 GLN C C 13 177.213 0.000 . 1 . . . . . 69 GLN C . 51582 2 115 . 1 . 1 21 21 GLN CA C 13 57.113 0.003 . 1 . . . . . 69 GLN CA . 51582 2 116 . 1 . 1 21 21 GLN CB C 13 28.761 0.000 . 1 . . . . . 69 GLN CB . 51582 2 117 . 1 . 1 21 21 GLN N N 15 120.343 0.000 . 1 . . . . . 69 GLN N . 51582 2 118 . 1 . 1 21 21 GLN NE2 N 15 112.515 0.002 . 1 . . . . . 69 GLN NE2 . 51582 2 119 . 1 . 1 22 22 GLN H H 1 8.354 0.000 . 1 . . . . . 70 GLN H . 51582 2 120 . 1 . 1 22 22 GLN HE21 H 1 7.620 0.001 . 1 . . . . . 70 GLN HE21 . 51582 2 121 . 1 . 1 22 22 GLN C C 13 177.092 0.000 . 1 . . . . . 70 GLN C . 51582 2 122 . 1 . 1 22 22 GLN CA C 13 56.981 0.002 . 1 . . . . . 70 GLN CA . 51582 2 123 . 1 . 1 22 22 GLN CB C 13 28.823 0.000 . 1 . . . . . 70 GLN CB . 51582 2 124 . 1 . 1 22 22 GLN N N 15 120.394 0.000 . 1 . . . . . 70 GLN N . 51582 2 125 . 1 . 1 22 22 GLN NE2 N 15 112.564 0.001 . 1 . . . . . 70 GLN NE2 . 51582 2 126 . 1 . 1 23 23 GLN H H 1 8.362 0.000 . 1 . . . . . 71 GLN H . 51582 2 127 . 1 . 1 23 23 GLN HE21 H 1 7.624 0.000 . 1 . . . . . 71 GLN HE21 . 51582 2 128 . 1 . 1 23 23 GLN C C 13 176.931 0.000 . 1 . . . . . 71 GLN C . 51582 2 129 . 1 . 1 23 23 GLN CA C 13 56.841 0.002 . 1 . . . . . 71 GLN CA . 51582 2 130 . 1 . 1 23 23 GLN CB C 13 28.885 0.000 . 1 . . . . . 71 GLN CB . 51582 2 131 . 1 . 1 23 23 GLN N N 15 120.402 0.000 . 1 . . . . . 71 GLN N . 51582 2 132 . 1 . 1 23 23 GLN NE2 N 15 112.653 0.000 . 1 . . . . . 71 GLN NE2 . 51582 2 133 . 1 . 1 24 24 GLN H H 1 8.365 0.000 . 1 . . . . . 72 GLN H . 51582 2 134 . 1 . 1 24 24 GLN HE21 H 1 7.629 0.000 . 1 . . . . . 72 GLN HE21 . 51582 2 135 . 1 . 1 24 24 GLN C C 13 176.631 0.001 . 1 . . . . . 72 GLN C . 51582 2 136 . 1 . 1 24 24 GLN CA C 13 56.497 0.025 . 1 . . . . . 72 GLN CA . 51582 2 137 . 1 . 1 24 24 GLN CB C 13 29.000 0.000 . 1 . . . . . 72 GLN CB . 51582 2 138 . 1 . 1 24 24 GLN N N 15 120.419 0.006 . 1 . . . . . 72 GLN N . 51582 2 139 . 1 . 1 24 24 GLN NE2 N 15 112.797 0.001 . 1 . . . . . 72 GLN NE2 . 51582 2 140 . 1 . 1 25 25 GLN H H 1 8.373 0.001 . 1 . . . . . 73 GLN H . 51582 2 141 . 1 . 1 25 25 GLN HE21 H 1 7.634 0.000 . 1 . . . . . 73 GLN HE21 . 51582 2 142 . 1 . 1 25 25 GLN C C 13 176.300 0.000 . 1 . . . . . 73 GLN C . 51582 2 143 . 1 . 1 25 25 GLN CA C 13 56.247 0.029 . 1 . . . . . 73 GLN CA . 51582 2 144 . 1 . 1 25 25 GLN CB C 13 29.193 0.000 . 1 . . . . . 73 GLN CB . 51582 2 145 . 1 . 1 25 25 GLN N N 15 120.645 0.000 . 1 . . . . . 73 GLN N . 51582 2 146 . 1 . 1 25 25 GLN NE2 N 15 112.872 0.002 . 1 . . . . . 73 GLN NE2 . 51582 2 147 . 1 . 1 26 26 GLN H H 1 8.384 0.001 . 1 . . . . . 74 GLN H . 51582 2 148 . 1 . 1 26 26 GLN HE21 H 1 7.650 0.000 . 1 . . . . . 74 GLN HE21 . 51582 2 149 . 1 . 1 26 26 GLN C C 13 176.034 0.000 . 1 . . . . . 74 GLN C . 51582 2 150 . 1 . 1 26 26 GLN CA C 13 55.966 0.030 . 1 . . . . . 74 GLN CA . 51582 2 151 . 1 . 1 26 26 GLN CB C 13 29.278 0.000 . 1 . . . . . 74 GLN CB . 51582 2 152 . 1 . 1 26 26 GLN N N 15 121.123 0.001 . 1 . . . . . 74 GLN N . 51582 2 153 . 1 . 1 26 26 GLN NE2 N 15 113.018 0.008 . 1 . . . . . 74 GLN NE2 . 51582 2 154 . 1 . 1 27 27 LYS H H 1 8.355 0.001 . 1 . . . . . 75 LYS H . 51582 2 155 . 1 . 1 27 27 LYS C C 13 176.033 0.001 . 1 . . . . . 75 LYS C . 51582 2 156 . 1 . 1 27 27 LYS CA C 13 56.405 0.000 . 1 . . . . . 75 LYS CA . 51582 2 157 . 1 . 1 27 27 LYS CB C 13 32.921 0.000 . 1 . . . . . 75 LYS CB . 51582 2 158 . 1 . 1 27 27 LYS N N 15 123.035 0.001 . 1 . . . . . 75 LYS N . 51582 2 159 . 1 . 1 28 28 LYS H H 1 8.335 0.001 . 1 . . . . . 76 LYS H . 51582 2 160 . 1 . 1 28 28 LYS C C 13 175.928 0.001 . 1 . . . . . 76 LYS C . 51582 2 161 . 1 . 1 28 28 LYS CA C 13 56.028 0.000 . 1 . . . . . 76 LYS CA . 51582 2 162 . 1 . 1 28 28 LYS CB C 13 33.260 0.000 . 1 . . . . . 76 LYS CB . 51582 2 163 . 1 . 1 28 28 LYS N N 15 122.915 0.001 . 1 . . . . . 76 LYS N . 51582 2 164 . 1 . 1 29 29 TYR H H 1 8.402 0.001 . 1 . . . . . 77 TYR H . 51582 2 165 . 1 . 1 29 29 TYR C C 13 177.633 0.000 . 1 . . . . . 77 TYR C . 51582 2 166 . 1 . 1 29 29 TYR N N 15 122.270 0.002 . 1 . . . . . 77 TYR N . 51582 2 stop_ save_