################################### # 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 51581 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Q4E_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' . . . 51581 1 2 '3D HN(CA)CO' . . . 51581 1 3 '3D HN(CO)CA' . . . 51581 1 4 '3D HNCA' . . . 51581 1 5 '3D HN(CO)CACB' . . . 51581 1 6 '2D CACO' . . . 51581 1 7 '2D CON' . . . 51581 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 . . 51581 1 2 $software_2 . . 51581 1 3 $software_3 . . 51581 1 4 $software_4 . . 51581 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 13 177.469 0.000 . 1 . . . . . 51 PRO C . 51581 1 2 . 1 . 1 3 3 PRO CA C 13 63.270 0.000 . 1 . . . . . 51 PRO CA . 51581 1 3 . 1 . 1 3 3 PRO CB C 13 32.234 0.000 . 1 . . . . . 51 PRO CB . 51581 1 4 . 1 . 1 4 4 GLY H H 1 8.682 0.001 . 1 . . . . . 52 GLY H . 51581 1 5 . 1 . 1 4 4 GLY C C 13 174.110 0.000 . 1 . . . . . 52 GLY C . 51581 1 6 . 1 . 1 4 4 GLY CA C 13 45.156 0.000 . 1 . . . . . 52 GLY CA . 51581 1 7 . 1 . 1 4 4 GLY N N 15 109.921 0.000 . 1 . . . . . 52 GLY N . 51581 1 8 . 1 . 1 5 5 ALA H H 1 8.336 0.000 . 1 . . . . . 53 ALA H . 51581 1 9 . 1 . 1 5 5 ALA C C 13 178.492 0.000 . 1 . . . . . 53 ALA C . 51581 1 10 . 1 . 1 5 5 ALA CA C 13 53.188 0.000 . 1 . . . . . 53 ALA CA . 51581 1 11 . 1 . 1 5 5 ALA CB C 13 19.248 0.000 . 1 . . . . . 53 ALA CB . 51581 1 12 . 1 . 1 5 5 ALA N N 15 123.936 0.016 . 1 . . . . . 53 ALA N . 51581 1 13 . 1 . 1 6 6 SER H H 1 8.511 0.003 . 1 . . . . . 54 SER H . 51581 1 14 . 1 . 1 6 6 SER C C 13 175.258 0.000 . 1 . . . . . 54 SER C . 51581 1 15 . 1 . 1 6 6 SER CA C 13 58.963 0.000 . 1 . . . . . 54 SER CA . 51581 1 16 . 1 . 1 6 6 SER CB C 13 63.369 0.000 . 1 . . . . . 54 SER CB . 51581 1 17 . 1 . 1 6 6 SER N N 15 115.231 0.009 . 1 . . . . . 54 SER N . 51581 1 18 . 1 . 1 7 7 LEU H H 1 8.332 0.001 . 1 . . . . . 55 LEU H . 51581 1 19 . 1 . 1 7 7 LEU C C 13 178.168 0.000 . 1 . . . . . 55 LEU C . 51581 1 20 . 1 . 1 7 7 LEU CA C 13 56.493 0.000 . 1 . . . . . 55 LEU CA . 51581 1 21 . 1 . 1 7 7 LEU CB C 13 41.874 0.000 . 1 . . . . . 55 LEU CB . 51581 1 22 . 1 . 1 7 7 LEU N N 15 124.625 0.013 . 1 . . . . . 55 LEU N . 51581 1 23 . 1 . 1 8 8 LEU H H 1 8.081 0.001 . 1 . . . . . 56 LEU H . 51581 1 24 . 1 . 1 8 8 LEU C C 13 178.257 0.000 . 1 . . . . . 56 LEU C . 51581 1 25 . 1 . 1 8 8 LEU CA C 13 56.502 0.000 . 1 . . . . . 56 LEU CA . 51581 1 26 . 1 . 1 8 8 LEU CB C 13 41.880 0.000 . 1 . . . . . 56 LEU CB . 51581 1 27 . 1 . 1 8 8 LEU N N 15 121.078 0.018 . 1 . . . . . 56 LEU N . 51581 1 28 . 1 . 1 9 9 LEU H H 1 7.978 0.001 . 1 . . . . . 57 LEU H . 51581 1 29 . 1 . 1 9 9 LEU C C 13 178.516 0.000 . 1 . . . . . 57 LEU C . 51581 1 30 . 1 . 1 9 9 LEU CA C 13 56.496 0.000 . 1 . . . . . 57 LEU CA . 51581 1 31 . 1 . 1 9 9 LEU CB C 13 41.860 0.000 . 1 . . . . . 57 LEU CB . 51581 1 32 . 1 . 1 9 9 LEU N N 15 121.396 0.003 . 1 . . . . . 57 LEU N . 51581 1 33 . 1 . 1 10 10 LEU H H 1 8.079 0.001 . 1 . . . . . 58 LEU H . 51581 1 34 . 1 . 1 10 10 LEU C C 13 178.763 0.000 . 1 . . . . . 58 LEU C . 51581 1 35 . 1 . 1 10 10 LEU CA C 13 56.750 0.000 . 1 . . . . . 58 LEU CA . 51581 1 36 . 1 . 1 10 10 LEU CB C 13 41.879 0.000 . 1 . . . . . 58 LEU CB . 51581 1 37 . 1 . 1 10 10 LEU N N 15 121.372 0.013 . 1 . . . . . 58 LEU N . 51581 1 38 . 1 . 1 11 11 GLN H H 1 8.335 0.001 . 1 . . . . . 59 GLN H . 51581 1 39 . 1 . 1 11 11 GLN HE21 H 1 7.632 0.000 . 1 . . . . . 59 GLN HE21 . 51581 1 40 . 1 . 1 11 11 GLN C C 13 177.695 0.000 . 1 . . . . . 59 GLN C . 51581 1 41 . 1 . 1 11 11 GLN CA C 13 57.593 0.000 . 1 . . . . . 59 GLN CA . 51581 1 42 . 1 . 1 11 11 GLN CB C 13 28.821 0.000 . 1 . . . . . 59 GLN CB . 51581 1 43 . 1 . 1 11 11 GLN N N 15 119.908 0.006 . 1 . . . . . 59 GLN N . 51581 1 44 . 1 . 1 11 11 GLN NE2 N 15 112.175 0.000 . 1 . . . . . 59 GLN NE2 . 51581 1 45 . 1 . 1 12 12 GLN H H 1 8.382 0.000 . 1 . . . . . 60 GLN H . 51581 1 46 . 1 . 1 12 12 GLN HE21 H 1 7.645 0.000 . 1 . . . . . 60 GLN HE21 . 51581 1 47 . 1 . 1 12 12 GLN C C 13 177.651 0.000 . 1 . . . . . 60 GLN C . 51581 1 48 . 1 . 1 12 12 GLN CA C 13 57.586 0.000 . 1 . . . . . 60 GLN CA . 51581 1 49 . 1 . 1 12 12 GLN CB C 13 28.836 0.000 . 1 . . . . . 60 GLN CB . 51581 1 50 . 1 . 1 12 12 GLN N N 15 120.633 0.004 . 1 . . . . . 60 GLN N . 51581 1 51 . 1 . 1 12 12 GLN NE2 N 15 112.073 0.000 . 1 . . . . . 60 GLN NE2 . 51581 1 52 . 1 . 1 13 13 GLN H H 1 8.455 0.001 . 1 . . . . . 61 GLN H . 51581 1 53 . 1 . 1 13 13 GLN HE21 H 1 7.623 0.000 . 1 . . . . . 61 GLN HE21 . 51581 1 54 . 1 . 1 13 13 GLN C C 13 177.635 0.000 . 1 . . . . . 61 GLN C . 51581 1 55 . 1 . 1 13 13 GLN CA C 13 57.586 0.000 . 1 . . . . . 61 GLN CA . 51581 1 56 . 1 . 1 13 13 GLN CB C 13 28.870 0.000 . 1 . . . . . 61 GLN CB . 51581 1 57 . 1 . 1 13 13 GLN N N 15 120.680 0.002 . 1 . . . . . 61 GLN N . 51581 1 58 . 1 . 1 13 13 GLN NE2 N 15 112.053 0.000 . 1 . . . . . 61 GLN NE2 . 51581 1 59 . 1 . 1 14 14 GLU H H 1 8.452 0.001 . 1 . . . . . 62 GLU H . 51581 1 60 . 1 . 1 14 14 GLU C C 13 178.004 0.000 . 1 . . . . . 62 GLU C . 51581 1 61 . 1 . 1 14 14 GLU CA C 13 58.270 0.000 . 1 . . . . . 62 GLU CA . 51581 1 62 . 1 . 1 14 14 GLU CB C 13 29.828 0.000 . 1 . . . . . 62 GLU CB . 51581 1 63 . 1 . 1 14 14 GLU N N 15 121.434 0.002 . 1 . . . . . 62 GLU N . 51581 1 64 . 1 . 1 15 15 GLN H H 1 8.341 0.001 . 1 . . . . . 63 GLN H . 51581 1 65 . 1 . 1 15 15 GLN HE21 H 1 7.624 0.000 . 1 . . . . . 63 GLN HE21 . 51581 1 66 . 1 . 1 15 15 GLN C C 13 177.527 0.000 . 1 . . . . . 63 GLN C . 51581 1 67 . 1 . 1 15 15 GLN CA C 13 57.419 0.000 . 1 . . . . . 63 GLN CA . 51581 1 68 . 1 . 1 15 15 GLN CB C 13 28.736 0.000 . 1 . . . . . 63 GLN CB . 51581 1 69 . 1 . 1 15 15 GLN N N 15 120.267 0.003 . 1 . . . . . 63 GLN N . 51581 1 70 . 1 . 1 15 15 GLN NE2 N 15 112.490 0.000 . 1 . . . . . 63 GLN NE2 . 51581 1 71 . 1 . 1 16 16 GLN H H 1 8.354 0.000 . 1 . . . . . 64 GLN H . 51581 1 72 . 1 . 1 16 16 GLN HE21 H 1 7.637 0.000 . 1 . . . . . 64 GLN HE21 . 51581 1 73 . 1 . 1 16 16 GLN C C 13 177.449 0.000 . 1 . . . . . 64 GLN C . 51581 1 74 . 1 . 1 16 16 GLN CA C 13 57.419 0.000 . 1 . . . . . 64 GLN CA . 51581 1 75 . 1 . 1 16 16 GLN CB C 13 28.744 0.000 . 1 . . . . . 64 GLN CB . 51581 1 76 . 1 . 1 16 16 GLN N N 15 120.450 0.003 . 1 . . . . . 64 GLN N . 51581 1 77 . 1 . 1 16 16 GLN NE2 N 15 112.541 0.000 . 1 . . . . . 64 GLN NE2 . 51581 1 78 . 1 . 1 17 17 GLN H H 1 8.361 0.001 . 1 . . . . . 65 GLN H . 51581 1 79 . 1 . 1 17 17 GLN HE21 H 1 7.631 0.000 . 1 . . . . . 65 GLN HE21 . 51581 1 80 . 1 . 1 17 17 GLN C C 13 177.379 0.000 . 1 . . . . . 65 GLN C . 51581 1 81 . 1 . 1 17 17 GLN CA C 13 57.338 0.000 . 1 . . . . . 65 GLN CA . 51581 1 82 . 1 . 1 17 17 GLN CB C 13 28.744 0.000 . 1 . . . . . 65 GLN CB . 51581 1 83 . 1 . 1 17 17 GLN N N 15 120.492 0.001 . 1 . . . . . 65 GLN N . 51581 1 84 . 1 . 1 17 17 GLN NE2 N 15 112.554 0.000 . 1 . . . . . 65 GLN NE2 . 51581 1 85 . 1 . 1 18 18 GLN H H 1 8.371 0.001 . 1 . . . . . 66 GLN H . 51581 1 86 . 1 . 1 18 18 GLN HE21 H 1 7.656 0.000 . 1 . . . . . 66 GLN HE21 . 51581 1 87 . 1 . 1 18 18 GLN C C 13 177.355 0.000 . 1 . . . . . 66 GLN C . 51581 1 88 . 1 . 1 18 18 GLN CA C 13 57.256 0.000 . 1 . . . . . 66 GLN CA . 51581 1 89 . 1 . 1 18 18 GLN CB C 13 28.754 0.000 . 1 . . . . . 66 GLN CB . 51581 1 90 . 1 . 1 18 18 GLN N N 15 120.452 0.002 . 1 . . . . . 66 GLN N . 51581 1 91 . 1 . 1 18 18 GLN NE2 N 15 112.598 0.000 . 1 . . . . . 66 GLN NE2 . 51581 1 92 . 1 . 1 19 19 GLN H H 1 8.376 0.001 . 1 . . . . . 67 GLN H . 51581 1 93 . 1 . 1 19 19 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 67 GLN HE21 . 51581 1 94 . 1 . 1 19 19 GLN C C 13 177.181 0.000 . 1 . . . . . 67 GLN C . 51581 1 95 . 1 . 1 19 19 GLN CA C 13 57.200 0.000 . 1 . . . . . 67 GLN CA . 51581 1 96 . 1 . 1 19 19 GLN CB C 13 28.764 0.000 . 1 . . . . . 67 GLN CB . 51581 1 97 . 1 . 1 19 19 GLN N N 15 120.496 0.001 . 1 . . . . . 67 GLN N . 51581 1 98 . 1 . 1 19 19 GLN NE2 N 15 112.576 0.000 . 1 . . . . . 67 GLN NE2 . 51581 1 99 . 1 . 1 20 20 GLN H H 1 8.378 0.001 . 1 . . . . . 68 GLN H . 51581 1 100 . 1 . 1 20 20 GLN HE21 H 1 7.625 0.000 . 1 . . . . . 68 GLN HE21 . 51581 1 101 . 1 . 1 20 20 GLN C C 13 177.091 0.000 . 1 . . . . . 68 GLN C . 51581 1 102 . 1 . 1 20 20 GLN CA C 13 57.012 0.000 . 1 . . . . . 68 GLN CA . 51581 1 103 . 1 . 1 20 20 GLN CB C 13 28.766 0.000 . 1 . . . . . 68 GLN CB . 51581 1 104 . 1 . 1 20 20 GLN N N 15 120.544 0.001 . 1 . . . . . 68 GLN N . 51581 1 105 . 1 . 1 20 20 GLN NE2 N 15 112.635 0.000 . 1 . . . . . 68 GLN NE2 . 51581 1 106 . 1 . 1 21 21 GLN H H 1 8.389 0.001 . 1 . . . . . 69 GLN H . 51581 1 107 . 1 . 1 21 21 GLN HE21 H 1 7.626 0.000 . 1 . . . . . 69 GLN HE21 . 51581 1 108 . 1 . 1 21 21 GLN C C 13 176.964 0.000 . 1 . . . . . 69 GLN C . 51581 1 109 . 1 . 1 21 21 GLN CA C 13 56.914 0.000 . 1 . . . . . 69 GLN CA . 51581 1 110 . 1 . 1 21 21 GLN CB C 13 28.884 0.000 . 1 . . . . . 69 GLN CB . 51581 1 111 . 1 . 1 21 21 GLN N N 15 120.565 0.000 . 1 . . . . . 69 GLN N . 51581 1 112 . 1 . 1 21 21 GLN NE2 N 15 112.668 0.000 . 1 . . . . . 69 GLN NE2 . 51581 1 113 . 1 . 1 22 22 GLN H H 1 8.396 0.000 . 1 . . . . . 70 GLN H . 51581 1 114 . 1 . 1 22 22 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 70 GLN HE21 . 51581 1 115 . 1 . 1 22 22 GLN C C 13 176.852 0.000 . 1 . . . . . 70 GLN C . 51581 1 116 . 1 . 1 22 22 GLN CA C 13 56.727 0.000 . 1 . . . . . 70 GLN CA . 51581 1 117 . 1 . 1 22 22 GLN CB C 13 28.969 0.000 . 1 . . . . . 70 GLN CB . 51581 1 118 . 1 . 1 22 22 GLN N N 15 120.613 0.004 . 1 . . . . . 70 GLN N . 51581 1 119 . 1 . 1 22 22 GLN NE2 N 15 112.710 0.000 . 1 . . . . . 70 GLN NE2 . 51581 1 120 . 1 . 1 23 23 GLN H H 1 8.410 0.000 . 1 . . . . . 71 GLN H . 51581 1 121 . 1 . 1 23 23 GLN HE21 H 1 7.631 0.000 . 1 . . . . . 71 GLN HE21 . 51581 1 122 . 1 . 1 23 23 GLN C C 13 176.688 0.000 . 1 . . . . . 71 GLN C . 51581 1 123 . 1 . 1 23 23 GLN CA C 13 56.547 0.000 . 1 . . . . . 71 GLN CA . 51581 1 124 . 1 . 1 23 23 GLN CB C 13 29.057 0.000 . 1 . . . . . 71 GLN CB . 51581 1 125 . 1 . 1 23 23 GLN N N 15 120.683 0.001 . 1 . . . . . 71 GLN N . 51581 1 126 . 1 . 1 23 23 GLN NE2 N 15 112.754 0.000 . 1 . . . . . 71 GLN NE2 . 51581 1 127 . 1 . 1 24 24 GLN H H 1 8.420 0.001 . 1 . . . . . 72 GLN H . 51581 1 128 . 1 . 1 24 24 GLN HE21 H 1 7.637 0.000 . 1 . . . . . 72 GLN HE21 . 51581 1 129 . 1 . 1 24 24 GLN C C 13 176.409 0.000 . 1 . . . . . 72 GLN C . 51581 1 130 . 1 . 1 24 24 GLN CA C 13 56.335 0.000 . 1 . . . . . 72 GLN CA . 51581 1 131 . 1 . 1 24 24 GLN CB C 13 29.200 0.000 . 1 . . . . . 72 GLN CB . 51581 1 132 . 1 . 1 24 24 GLN N N 15 120.788 0.004 . 1 . . . . . 72 GLN N . 51581 1 133 . 1 . 1 24 24 GLN NE2 N 15 112.901 0.000 . 1 . . . . . 72 GLN NE2 . 51581 1 134 . 1 . 1 25 25 GLN H H 1 8.428 0.001 . 1 . . . . . 73 GLN H . 51581 1 135 . 1 . 1 25 25 GLN HE21 H 1 7.644 0.000 . 1 . . . . . 73 GLN HE21 . 51581 1 136 . 1 . 1 25 25 GLN C C 13 176.112 0.000 . 1 . . . . . 73 GLN C . 51581 1 137 . 1 . 1 25 25 GLN CA C 13 56.068 0.000 . 1 . . . . . 73 GLN CA . 51581 1 138 . 1 . 1 25 25 GLN CB C 13 29.397 0.000 . 1 . . . . . 73 GLN CB . 51581 1 139 . 1 . 1 25 25 GLN N N 15 120.987 0.004 . 1 . . . . . 73 GLN N . 51581 1 140 . 1 . 1 25 25 GLN NE2 N 15 112.976 0.000 . 1 . . . . . 73 GLN NE2 . 51581 1 141 . 1 . 1 26 26 GLN H H 1 8.441 0.001 . 1 . . . . . 74 GLN H . 51581 1 142 . 1 . 1 26 26 GLN HE21 H 1 7.658 0.000 . 1 . . . . . 74 GLN HE21 . 51581 1 143 . 1 . 1 26 26 GLN C C 13 175.863 0.000 . 1 . . . . . 74 GLN C . 51581 1 144 . 1 . 1 26 26 GLN CA C 13 55.838 0.000 . 1 . . . . . 74 GLN CA . 51581 1 145 . 1 . 1 26 26 GLN CB C 13 29.408 0.000 . 1 . . . . . 74 GLN CB . 51581 1 146 . 1 . 1 26 26 GLN N N 15 121.588 0.002 . 1 . . . . . 74 GLN N . 51581 1 147 . 1 . 1 26 26 GLN NE2 N 15 113.116 0.000 . 1 . . . . . 74 GLN NE2 . 51581 1 148 . 1 . 1 27 27 LYS H H 1 8.425 0.000 . 1 . . . . . 75 LYS H . 51581 1 149 . 1 . 1 27 27 LYS C C 13 176.008 0.006 . 1 . . . . . 75 LYS C . 51581 1 150 . 1 . 1 27 27 LYS CA C 13 56.406 0.000 . 1 . . . . . 75 LYS CA . 51581 1 151 . 1 . 1 27 27 LYS CB C 13 33.103 0.000 . 1 . . . . . 75 LYS CB . 51581 1 152 . 1 . 1 27 27 LYS N N 15 123.602 0.006 . 1 . . . . . 75 LYS N . 51581 1 153 . 1 . 1 28 28 LYS H H 1 8.418 0.001 . 1 . . . . . 76 LYS H . 51581 1 154 . 1 . 1 28 28 LYS C C 13 175.176 0.000 . 1 . . . . . 76 LYS C . 51581 1 155 . 1 . 1 28 28 LYS CA C 13 56.092 0.000 . 1 . . . . . 76 LYS CA . 51581 1 156 . 1 . 1 28 28 LYS CB C 13 33.260 0.000 . 1 . . . . . 76 LYS CB . 51581 1 157 . 1 . 1 28 28 LYS N N 15 123.804 0.000 . 1 . . . . . 76 LYS N . 51581 1 158 . 1 . 1 29 29 TYR H H 1 7.881 0.001 . 1 . . . . . 77 TYR H . 51581 1 159 . 1 . 1 29 29 TYR C C 13 173.458 0.000 . 1 . . . . . 77 TYR C . 51581 1 160 . 1 . 1 29 29 TYR N N 15 114.392 0.003 . 1 . . . . . 77 TYR N . 51581 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 51581 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Q4E_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' . . . 51581 2 9 '3D HN(CA)CO' . . . 51581 2 10 '3D HN(CO)CA' . . . 51581 2 11 '3D HNCA' . . . 51581 2 12 '3D HN(CO)CACB' . . . 51581 2 13 '2D CON' . . . 51581 2 14 '2D CACO' . . . 51581 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 . . 51581 2 2 $software_2 . . 51581 2 3 $software_3 . . 51581 2 4 $software_4 . . 51581 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 13 172.529 0.000 . 1 . . . . . 49 LYS C . 51581 2 2 . 1 . 1 1 1 LYS CA C 13 55.471 0.000 . 1 . . . . . 49 LYS CA . 51581 2 3 . 1 . 1 1 1 LYS CB C 13 33.291 0.000 . 1 . . . . . 49 LYS CB . 51581 2 4 . 1 . 1 2 2 LYS H H 1 8.916 0.001 . 1 . . . . . 50 LYS H . 51581 2 5 . 1 . 1 2 2 LYS C C 13 174.413 0.000 . 1 . . . . . 50 LYS C . 51581 2 6 . 1 . 1 2 2 LYS N N 15 125.740 0.000 . 1 . . . . . 50 LYS N . 51581 2 7 . 1 . 1 3 3 PRO C C 13 177.368 0.000 . 1 . . . . . 51 PRO C . 51581 2 8 . 1 . 1 3 3 PRO CA C 13 63.299 0.000 . 1 . . . . . 51 PRO CA . 51581 2 9 . 1 . 1 3 3 PRO CB C 13 32.236 0.000 . 1 . . . . . 51 PRO CB . 51581 2 10 . 1 . 1 4 4 GLY H H 1 8.607 0.001 . 1 . . . . . 52 GLY H . 51581 2 11 . 1 . 1 4 4 GLY C C 13 173.982 0.000 . 1 . . . . . 52 GLY C . 51581 2 12 . 1 . 1 4 4 GLY CA C 13 45.042 0.000 . 1 . . . . . 52 GLY CA . 51581 2 13 . 1 . 1 4 4 GLY N N 15 109.582 0.000 . 1 . . . . . 52 GLY N . 51581 2 14 . 1 . 1 5 5 ALA H H 1 8.350 0.001 . 1 . . . . . 53 ALA H . 51581 2 15 . 1 . 1 5 5 ALA C C 13 178.465 0.000 . 1 . . . . . 53 ALA C . 51581 2 16 . 1 . 1 5 5 ALA CA C 13 53.197 0.000 . 1 . . . . . 53 ALA CA . 51581 2 17 . 1 . 1 5 5 ALA CB C 13 19.301 0.000 . 1 . . . . . 53 ALA CB . 51581 2 18 . 1 . 1 5 5 ALA N N 15 123.871 0.000 . 1 . . . . . 53 ALA N . 51581 2 19 . 1 . 1 6 6 SER H H 1 8.481 0.000 . 1 . . . . . 54 SER H . 51581 2 20 . 1 . 1 6 6 SER C C 13 175.288 0.000 . 1 . . . . . 54 SER C . 51581 2 21 . 1 . 1 6 6 SER CA C 13 58.893 0.000 . 1 . . . . . 54 SER CA . 51581 2 22 . 1 . 1 6 6 SER CB C 13 63.411 0.000 . 1 . . . . . 54 SER CB . 51581 2 23 . 1 . 1 6 6 SER N N 15 115.274 0.018 . 1 . . . . . 54 SER N . 51581 2 24 . 1 . 1 7 7 LEU H H 1 8.355 0.000 . 1 . . . . . 55 LEU H . 51581 2 25 . 1 . 1 7 7 LEU C C 13 178.316 0.000 . 1 . . . . . 55 LEU C . 51581 2 26 . 1 . 1 7 7 LEU CA C 13 56.692 0.000 . 1 . . . . . 55 LEU CA . 51581 2 27 . 1 . 1 7 7 LEU CB C 13 41.784 0.000 . 1 . . . . . 55 LEU CB . 51581 2 28 . 1 . 1 7 7 LEU N N 15 124.787 0.000 . 1 . . . . . 55 LEU N . 51581 2 29 . 1 . 1 8 8 LEU H H 1 8.072 0.000 . 1 . . . . . 56 LEU H . 51581 2 30 . 1 . 1 8 8 LEU C C 13 178.516 0.000 . 1 . . . . . 56 LEU C . 51581 2 31 . 1 . 1 8 8 LEU CA C 13 56.754 0.000 . 1 . . . . . 56 LEU CA . 51581 2 32 . 1 . 1 8 8 LEU CB C 13 41.877 0.000 . 1 . . . . . 56 LEU CB . 51581 2 33 . 1 . 1 8 8 LEU N N 15 120.895 0.005 . 1 . . . . . 56 LEU N . 51581 2 34 . 1 . 1 9 9 LEU H H 1 7.951 0.001 . 1 . . . . . 57 LEU H . 51581 2 35 . 1 . 1 9 9 LEU C C 13 178.746 0.000 . 1 . . . . . 57 LEU C . 51581 2 36 . 1 . 1 9 9 LEU CA C 13 56.879 0.000 . 1 . . . . . 57 LEU CA . 51581 2 37 . 1 . 1 9 9 LEU CB C 13 41.680 0.000 . 1 . . . . . 57 LEU CB . 51581 2 38 . 1 . 1 9 9 LEU N N 15 121.207 0.011 . 1 . . . . . 57 LEU N . 51581 2 39 . 1 . 1 10 10 LEU H H 1 8.057 0.000 . 1 . . . . . 58 LEU H . 51581 2 40 . 1 . 1 10 10 LEU C C 13 179.027 0.000 . 1 . . . . . 58 LEU C . 51581 2 41 . 1 . 1 10 10 LEU CA C 13 57.187 0.000 . 1 . . . . . 58 LEU CA . 51581 2 42 . 1 . 1 10 10 LEU CB C 13 41.761 0.000 . 1 . . . . . 58 LEU CB . 51581 2 43 . 1 . 1 10 10 LEU N N 15 121.103 0.005 . 1 . . . . . 58 LEU N . 51581 2 44 . 1 . 1 11 11 GLN H H 1 8.302 0.001 . 1 . . . . . 59 GLN H . 51581 2 45 . 1 . 1 11 11 GLN HE21 H 1 7.592 0.000 . 1 . . . . . 59 GLN HE21 . 51581 2 46 . 1 . 1 11 11 GLN C C 13 178.221 0.000 . 1 . . . . . 59 GLN C . 51581 2 47 . 1 . 1 11 11 GLN CA C 13 58.111 0.000 . 1 . . . . . 59 GLN CA . 51581 2 48 . 1 . 1 11 11 GLN CB C 13 28.532 0.000 . 1 . . . . . 59 GLN CB . 51581 2 49 . 1 . 1 11 11 GLN N N 15 119.362 0.003 . 1 . . . . . 59 GLN N . 51581 2 50 . 1 . 1 11 11 GLN NE2 N 15 111.720 0.000 . 1 . . . . . 59 GLN NE2 . 51581 2 51 . 1 . 1 12 12 GLN H H 1 8.326 0.001 . 1 . . . . . 60 GLN H . 51581 2 52 . 1 . 1 12 12 GLN HE21 H 1 7.614 0.000 . 1 . . . . . 60 GLN HE21 . 51581 2 53 . 1 . 1 12 12 GLN C C 13 178.145 0.000 . 1 . . . . . 60 GLN C . 51581 2 54 . 1 . 1 12 12 GLN CA C 13 58.077 0.000 . 1 . . . . . 60 GLN CA . 51581 2 55 . 1 . 1 12 12 GLN CB C 13 28.582 0.000 . 1 . . . . . 60 GLN CB . 51581 2 56 . 1 . 1 12 12 GLN N N 15 120.380 0.007 . 1 . . . . . 60 GLN N . 51581 2 57 . 1 . 1 12 12 GLN NE2 N 15 111.906 0.000 . 1 . . . . . 60 GLN NE2 . 51581 2 58 . 1 . 1 13 13 GLN H H 1 8.456 0.000 . 1 . . . . . 61 GLN H . 51581 2 59 . 1 . 1 13 13 GLN HE21 H 1 7.599 0.000 . 1 . . . . . 61 GLN HE21 . 51581 2 60 . 1 . 1 13 13 GLN C C 13 178.147 0.000 . 1 . . . . . 61 GLN C . 51581 2 61 . 1 . 1 13 13 GLN CA C 13 58.020 0.000 . 1 . . . . . 61 GLN CA . 51581 2 62 . 1 . 1 13 13 GLN CB C 13 28.549 0.000 . 1 . . . . . 61 GLN CB . 51581 2 63 . 1 . 1 13 13 GLN N N 15 120.461 0.001 . 1 . . . . . 61 GLN N . 51581 2 64 . 1 . 1 13 13 GLN NE2 N 15 111.681 0.000 . 1 . . . . . 61 GLN NE2 . 51581 2 65 . 1 . 1 14 14 GLU H H 1 8.410 0.001 . 1 . . . . . 62 GLU H . 51581 2 66 . 1 . 1 14 14 GLU C C 13 177.935 0.000 . 1 . . . . . 62 GLU C . 51581 2 67 . 1 . 1 14 14 GLU CA C 13 57.826 0.000 . 1 . . . . . 62 GLU CA . 51581 2 68 . 1 . 1 14 14 GLU CB C 13 27.882 0.000 . 1 . . . . . 62 GLU CB . 51581 2 69 . 1 . 1 14 14 GLU N N 15 120.225 0.002 . 1 . . . . . 62 GLU N . 51581 2 70 . 1 . 1 15 15 GLN H H 1 8.296 0.001 . 1 . . . . . 63 GLN H . 51581 2 71 . 1 . 1 15 15 GLN HE21 H 1 7.607 0.000 . 1 . . . . . 63 GLN HE21 . 51581 2 72 . 1 . 1 15 15 GLN C C 13 177.762 0.000 . 1 . . . . . 63 GLN C . 51581 2 73 . 1 . 1 15 15 GLN CA C 13 57.793 0.000 . 1 . . . . . 63 GLN CA . 51581 2 74 . 1 . 1 15 15 GLN CB C 13 28.568 0.000 . 1 . . . . . 63 GLN CB . 51581 2 75 . 1 . 1 15 15 GLN N N 15 120.326 0.003 . 1 . . . . . 63 GLN N . 51581 2 76 . 1 . 1 15 15 GLN NE2 N 15 112.257 0.000 . 1 . . . . . 63 GLN NE2 . 51581 2 77 . 1 . 1 16 16 GLN H H 1 8.284 0.000 . 1 . . . . . 64 GLN H . 51581 2 78 . 1 . 1 16 16 GLN HE21 H 1 7.611 0.000 . 1 . . . . . 64 GLN HE21 . 51581 2 79 . 1 . 1 16 16 GLN C C 13 177.716 0.000 . 1 . . . . . 64 GLN C . 51581 2 80 . 1 . 1 16 16 GLN CA C 13 57.763 0.000 . 1 . . . . . 64 GLN CA . 51581 2 81 . 1 . 1 16 16 GLN CB C 13 27.996 0.000 . 1 . . . . . 64 GLN CB . 51581 2 82 . 1 . 1 16 16 GLN N N 15 120.221 0.001 . 1 . . . . . 64 GLN N . 51581 2 83 . 1 . 1 16 16 GLN NE2 N 15 112.299 0.000 . 1 . . . . . 64 GLN NE2 . 51581 2 84 . 1 . 1 17 17 GLN H H 1 8.297 0.001 . 1 . . . . . 65 GLN H . 51581 2 85 . 1 . 1 17 17 GLN HE21 H 1 7.613 0.000 . 1 . . . . . 65 GLN HE21 . 51581 2 86 . 1 . 1 17 17 GLN C C 13 177.601 0.000 . 1 . . . . . 65 GLN C . 51581 2 87 . 1 . 1 17 17 GLN CA C 13 57.686 0.000 . 1 . . . . . 65 GLN CA . 51581 2 88 . 1 . 1 17 17 GLN CB C 13 28.598 0.000 . 1 . . . . . 65 GLN CB . 51581 2 89 . 1 . 1 17 17 GLN N N 15 120.227 0.007 . 1 . . . . . 65 GLN N . 51581 2 90 . 1 . 1 17 17 GLN NE2 N 15 112.365 0.000 . 1 . . . . . 65 GLN NE2 . 51581 2 91 . 1 . 1 18 18 GLN H H 1 8.304 0.000 . 1 . . . . . 66 GLN H . 51581 2 92 . 1 . 1 18 18 GLN HE21 H 1 7.604 0.000 . 1 . . . . . 66 GLN HE21 . 51581 2 93 . 1 . 1 18 18 GLN C C 13 177.568 0.000 . 1 . . . . . 66 GLN C . 51581 2 94 . 1 . 1 18 18 GLN CA C 13 57.564 0.000 . 1 . . . . . 66 GLN CA . 51581 2 95 . 1 . 1 18 18 GLN CB C 13 28.658 0.000 . 1 . . . . . 66 GLN CB . 51581 2 96 . 1 . 1 18 18 GLN N N 15 120.237 0.001 . 1 . . . . . 66 GLN N . 51581 2 97 . 1 . 1 18 18 GLN NE2 N 15 112.449 0.000 . 1 . . . . . 66 GLN NE2 . 51581 2 98 . 1 . 1 19 19 GLN H H 1 8.328 0.000 . 1 . . . . . 67 GLN H . 51581 2 99 . 1 . 1 19 19 GLN HE21 H 1 7.617 0.000 . 1 . . . . . 67 GLN HE21 . 51581 2 100 . 1 . 1 19 19 GLN C C 13 177.428 0.000 . 1 . . . . . 67 GLN C . 51581 2 101 . 1 . 1 19 19 GLN CA C 13 57.427 0.000 . 1 . . . . . 67 GLN CA . 51581 2 102 . 1 . 1 19 19 GLN CB C 13 28.734 0.000 . 1 . . . . . 67 GLN CB . 51581 2 103 . 1 . 1 19 19 GLN N N 15 120.293 0.005 . 1 . . . . . 67 GLN N . 51581 2 104 . 1 . 1 19 19 GLN NE2 N 15 112.449 0.000 . 1 . . . . . 67 GLN NE2 . 51581 2 105 . 1 . 1 20 20 GLN H H 1 8.335 0.000 . 1 . . . . . 68 GLN H . 51581 2 106 . 1 . 1 20 20 GLN HE21 H 1 7.619 0.000 . 1 . . . . . 68 GLN HE21 . 51581 2 107 . 1 . 1 20 20 GLN C C 13 177.335 0.000 . 1 . . . . . 68 GLN C . 51581 2 108 . 1 . 1 20 20 GLN CA C 13 57.305 0.000 . 1 . . . . . 68 GLN CA . 51581 2 109 . 1 . 1 20 20 GLN CB C 13 28.734 0.000 . 1 . . . . . 68 GLN CB . 51581 2 110 . 1 . 1 20 20 GLN N N 15 120.319 0.003 . 1 . . . . . 68 GLN N . 51581 2 111 . 1 . 1 20 20 GLN NE2 N 15 112.486 0.000 . 1 . . . . . 68 GLN NE2 . 51581 2 112 . 1 . 1 21 21 GLN H H 1 8.343 0.000 . 1 . . . . . 69 GLN H . 51581 2 113 . 1 . 1 21 21 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 69 GLN HE21 . 51581 2 114 . 1 . 1 21 21 GLN C C 13 177.205 0.000 . 1 . . . . . 69 GLN C . 51581 2 115 . 1 . 1 21 21 GLN CA C 13 57.107 0.000 . 1 . . . . . 69 GLN CA . 51581 2 116 . 1 . 1 21 21 GLN CB C 13 28.824 0.000 . 1 . . . . . 69 GLN CB . 51581 2 117 . 1 . 1 21 21 GLN N N 15 120.352 0.005 . 1 . . . . . 69 GLN N . 51581 2 118 . 1 . 1 21 21 GLN NE2 N 15 112.545 0.000 . 1 . . . . . 69 GLN NE2 . 51581 2 119 . 1 . 1 22 22 GLN H H 1 8.356 0.000 . 1 . . . . . 70 GLN H . 51581 2 120 . 1 . 1 22 22 GLN HE21 H 1 7.624 0.000 . 1 . . . . . 70 GLN HE21 . 51581 2 121 . 1 . 1 22 22 GLN C C 13 177.081 0.000 . 1 . . . . . 70 GLN C . 51581 2 122 . 1 . 1 22 22 GLN CA C 13 56.985 0.000 . 1 . . . . . 70 GLN CA . 51581 2 123 . 1 . 1 22 22 GLN CB C 13 28.884 0.000 . 1 . . . . . 70 GLN CB . 51581 2 124 . 1 . 1 22 22 GLN N N 15 120.401 0.005 . 1 . . . . . 70 GLN N . 51581 2 125 . 1 . 1 22 22 GLN NE2 N 15 112.582 0.000 . 1 . . . . . 70 GLN NE2 . 51581 2 126 . 1 . 1 23 23 GLN H H 1 8.367 0.000 . 1 . . . . . 71 GLN H . 51581 2 127 . 1 . 1 23 23 GLN HE21 H 1 7.626 0.000 . 1 . . . . . 71 GLN HE21 . 51581 2 128 . 1 . 1 23 23 GLN C C 13 176.926 0.000 . 1 . . . . . 71 GLN C . 51581 2 129 . 1 . 1 23 23 GLN CA C 13 56.817 0.000 . 1 . . . . . 71 GLN CA . 51581 2 130 . 1 . 1 23 23 GLN CB C 13 28.914 0.000 . 1 . . . . . 71 GLN CB . 51581 2 131 . 1 . 1 23 23 GLN N N 15 120.430 0.003 . 1 . . . . . 71 GLN N . 51581 2 132 . 1 . 1 23 23 GLN NE2 N 15 112.645 0.000 . 1 . . . . . 71 GLN NE2 . 51581 2 133 . 1 . 1 24 24 GLN H H 1 8.370 0.000 . 1 . . . . . 72 GLN H . 51581 2 134 . 1 . 1 24 24 GLN HE21 H 1 7.631 0.000 . 1 . . . . . 72 GLN HE21 . 51581 2 135 . 1 . 1 24 24 GLN C C 13 176.623 0.000 . 1 . . . . . 72 GLN C . 51581 2 136 . 1 . 1 24 24 GLN CA C 13 56.474 0.000 . 1 . . . . . 72 GLN CA . 51581 2 137 . 1 . 1 24 24 GLN CB C 13 29.004 0.000 . 1 . . . . . 72 GLN CB . 51581 2 138 . 1 . 1 24 24 GLN N N 15 120.448 0.000 . 1 . . . . . 72 GLN N . 51581 2 139 . 1 . 1 24 24 GLN NE2 N 15 112.799 0.000 . 1 . . . . . 72 GLN NE2 . 51581 2 140 . 1 . 1 25 25 GLN H H 1 8.377 0.000 . 1 . . . . . 73 GLN H . 51581 2 141 . 1 . 1 25 25 GLN HE21 H 1 7.635 0.000 . 1 . . . . . 73 GLN HE21 . 51581 2 142 . 1 . 1 25 25 GLN C C 13 176.292 0.000 . 1 . . . . . 73 GLN C . 51581 2 143 . 1 . 1 25 25 GLN CA C 13 56.237 0.000 . 1 . . . . . 73 GLN CA . 51581 2 144 . 1 . 1 25 25 GLN CB C 13 29.185 0.000 . 1 . . . . . 73 GLN CB . 51581 2 145 . 1 . 1 25 25 GLN N N 15 120.669 0.001 . 1 . . . . . 73 GLN N . 51581 2 146 . 1 . 1 25 25 GLN NE2 N 15 112.857 0.000 . 1 . . . . . 73 GLN NE2 . 51581 2 147 . 1 . 1 26 26 GLN H H 1 8.387 0.000 . 1 . . . . . 74 GLN H . 51581 2 148 . 1 . 1 26 26 GLN HE21 H 1 7.652 0.000 . 1 . . . . . 74 GLN HE21 . 51581 2 149 . 1 . 1 26 26 GLN C C 13 176.032 0.000 . 1 . . . . . 74 GLN C . 51581 2 150 . 1 . 1 26 26 GLN CA C 13 55.991 0.000 . 1 . . . . . 74 GLN CA . 51581 2 151 . 1 . 1 26 26 GLN CB C 13 29.275 0.000 . 1 . . . . . 74 GLN CB . 51581 2 152 . 1 . 1 26 26 GLN N N 15 121.141 0.004 . 1 . . . . . 74 GLN N . 51581 2 153 . 1 . 1 26 26 GLN NE2 N 15 113.020 0.000 . 1 . . . . . 74 GLN NE2 . 51581 2 154 . 1 . 1 27 27 LYS H H 1 8.358 0.000 . 1 . . . . . 75 LYS H . 51581 2 155 . 1 . 1 27 27 LYS C C 13 176.029 0.000 . 1 . . . . . 75 LYS C . 51581 2 156 . 1 . 1 27 27 LYS CA C 13 56.419 0.000 . 1 . . . . . 75 LYS CA . 51581 2 157 . 1 . 1 27 27 LYS CB C 13 32.917 0.000 . 1 . . . . . 75 LYS CB . 51581 2 158 . 1 . 1 27 27 LYS N N 15 123.063 0.000 . 1 . . . . . 75 LYS N . 51581 2 159 . 1 . 1 28 28 LYS H H 1 8.339 0.001 . 1 . . . . . 76 LYS H . 51581 2 160 . 1 . 1 28 28 LYS C C 13 175.898 0.000 . 1 . . . . . 76 LYS C . 51581 2 161 . 1 . 1 28 28 LYS CA C 13 56.035 0.000 . 1 . . . . . 76 LYS CA . 51581 2 162 . 1 . 1 28 28 LYS CB C 13 33.323 0.000 . 1 . . . . . 76 LYS CB . 51581 2 163 . 1 . 1 28 28 LYS N N 15 122.949 0.002 . 1 . . . . . 76 LYS N . 51581 2 164 . 1 . 1 29 29 TYR H H 1 8.382 0.001 . 1 . . . . . 77 TYR H . 51581 2 165 . 1 . 1 29 29 TYR C C 13 177.741 0.000 . 1 . . . . . 77 TYR C . 51581 2 166 . 1 . 1 29 29 TYR N N 15 122.421 0.001 . 1 . . . . . 77 TYR N . 51581 2 stop_ save_