################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21086 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21086 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 21086 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21086 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21086 1 5 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21086 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 1 1 UVR C1 C 13 138.138 0.000 . . . . . . . 1 X C1 . 21086 1 2 . 1 . 1 1 1 UVR C3 C 13 126.063 0.000 . . . . . . . 1 X C3 . 21086 1 3 . 1 . 1 1 1 UVR C4 C 13 128.638 0.000 . . . . . . . 1 X C4 . 21086 1 4 . 1 . 1 1 1 UVR C6 C 13 129.755 0.000 . . . . . . . 1 X C6 . 21086 1 5 . 1 . 1 1 1 UVR CA C 13 60.930 0.009 . . . . . . . 1 X Ca . 21086 1 6 . 1 . 1 1 1 UVR CB C 13 46.825 0.000 . . . . . . . 1 X Cb . 21086 1 7 . 1 . 1 1 1 UVR CD C 13 58.840 0.000 . . . . . . . 1 X Cd . 21086 1 8 . 1 . 1 1 1 UVR CG C 13 34.396 0.005 . . . . . . . 1 X Cg . 21086 1 9 . 1 . 1 1 1 UVR H3 H 1 7.844 0.003 . . . . . . . 1 X H3 . 21086 1 10 . 1 . 1 1 1 UVR H4 H 1 7.517 0.001 . . . . . . . 1 X H4 . 21086 1 11 . 1 . 1 1 1 UVR H5 H 1 7.801 0.002 . . . . . . . 1 X H5 . 21086 1 12 . 1 . 1 1 1 UVR H6 H 1 7.693 0.002 . . . . . . . 1 X H6 . 21086 1 13 . 1 . 1 1 1 UVR HN H 1 3.128 0.003 . . . . . . . 1 X HN . 21086 1 14 . 1 . 1 1 1 UVR HA H 1 4.433 0.002 . . . . . . . 1 X Ha . 21086 1 15 . 1 . 1 1 1 UVR HB H 1 2.632 0.004 . . . . . . . 1 X Hb . 21086 1 16 . 1 . 1 1 1 UVR HD H 1 3.746 0.003 . . . . . . . 1 X Hd . 21086 1 17 . 1 . 1 1 1 UVR HG1 H 1 1.919 0.003 . . . . . . . 1 X Hg1 . 21086 1 18 . 1 . 1 1 1 UVR HG2 H 1 1.972 0.004 . . . . . . . 1 X Hg2 . 21086 1 19 . 1 . 1 2 2 UVR C1 C 13 137.131 0.000 . . . . . . . 2 Y C1 . 21086 1 20 . 1 . 1 2 2 UVR C4 C 13 128.777 0.000 . . . . . . . 2 Y C4 . 21086 1 21 . 1 . 1 2 2 UVR C5 C 13 127.103 0.000 . . . . . . . 2 Y C5 . 21086 1 22 . 1 . 1 2 2 UVR C6 C 13 129.913 0.020 . . . . . . . 2 Y C6 . 21086 1 23 . 1 . 1 2 2 UVR CA C 13 59.072 0.008 . . . . . . . 2 Y Ca . 21086 1 24 . 1 . 1 2 2 UVR CB C 13 47.297 0.000 . . . . . . . 2 Y Cb . 21086 1 25 . 1 . 1 2 2 UVR CD C 13 58.978 0.000 . . . . . . . 2 Y Cd . 21086 1 26 . 1 . 1 2 2 UVR CE C 13 171.809 0.000 . . . . . . . 2 Y Ce . 21086 1 27 . 1 . 1 2 2 UVR CG C 13 32.081 0.000 . . . . . . . 2 Y Cg . 21086 1 28 . 1 . 1 2 2 UVR H4 H 1 7.434 0.002 . . . . . . . 2 Y H4 . 21086 1 29 . 1 . 1 2 2 UVR H5 H 1 7.546 0.005 . . . . . . . 2 Y H5 . 21086 1 30 . 1 . 1 2 2 UVR H6 H 1 8.272 0.003 . . . . . . . 2 Y H6 . 21086 1 31 . 1 . 1 2 2 UVR HA H 1 4.622 0.002 . . . . . . . 2 Y Ha . 21086 1 32 . 1 . 1 2 2 UVR HB H 1 2.471 0.002 . . . . . . . 2 Y Hb . 21086 1 33 . 1 . 1 2 2 UVR HD H 1 3.956 0.003 . . . . . . . 2 Y Hd . 21086 1 34 . 1 . 1 2 2 UVR HG1 H 1 2.166 0.002 . . . . . . . 2 Y Hg1 . 21086 1 35 . 1 . 1 2 2 UVR HG2 H 1 1.688 0.007 . . . . . . . 2 Y Hg2 . 21086 1 36 . 1 . 1 3 3 UVR C C 13 171.743 0.025 . . . . . . . 3 Z C . 21086 1 37 . 1 . 1 3 3 UVR C1 C 13 137.459 0.067 . . . . . . . 3 Z C1 . 21086 1 38 . 1 . 1 3 3 UVR C3 C 13 125.726 0.000 . . . . . . . 3 Z C3 . 21086 1 39 . 1 . 1 3 3 UVR C4 C 13 127.731 0.000 . . . . . . . 3 Z C4 . 21086 1 40 . 1 . 1 3 3 UVR C6 C 13 127.749 0.009 . . . . . . . 3 Z C6 . 21086 1 41 . 1 . 1 3 3 UVR CA C 13 61.629 0.010 . . . . . . . 3 Z Ca . 21086 1 42 . 1 . 1 3 3 UVR CB C 13 47.164 0.000 . . . . . . . 3 Z Cb . 21086 1 43 . 1 . 1 3 3 UVR CD C 13 60.561 0.023 . . . . . . . 3 Z Cd . 21086 1 44 . 1 . 1 3 3 UVR CE C 13 171.700 0.010 . . . . . . . 3 Z Ce . 21086 1 45 . 1 . 1 3 3 UVR CG C 13 32.323 0.000 . . . . . . . 3 Z Cg . 21086 1 46 . 1 . 1 3 3 UVR H3 H 1 7.499 0.001 . . . . . . . 3 Z H3 . 21086 1 47 . 1 . 1 3 3 UVR H4 H 1 7.274 0.002 . . . . . . . 3 Z H4 . 21086 1 48 . 1 . 1 3 3 UVR H5 H 1 7.389 0.001 . . . . . . . 3 Z H5 . 21086 1 49 . 1 . 1 3 3 UVR H6 H 1 7.539 0.003 . . . . . . . 3 Z H6 . 21086 1 50 . 1 . 1 3 3 UVR HA H 1 5.168 0.004 . . . . . . . 3 Z Ha . 21086 1 51 . 1 . 1 3 3 UVR HB H 1 3.444 0.001 . . . . . . . 3 Z Hb . 21086 1 52 . 1 . 1 3 3 UVR HD H 1 4.284 0.001 . . . . . . . 3 Z Hd . 21086 1 53 . 1 . 1 3 3 UVR HG1 H 1 2.547 0.003 . . . . . . . 3 Z Hg1 . 21086 1 54 . 1 . 1 3 3 UVR HG2 H 1 2.643 0.003 . . . . . . . 3 Z Hg2 . 21086 1 55 . 1 . 1 3 3 UVR CM1 C 13 73.804 0.000 . . . . . . . 3 Z CM1 . 21086 1 56 . 1 . 1 3 3 UVR CM10 C 13 16.785 0.016 . . . . . . . 3 Z CM10 . 21086 1 57 . 1 . 1 3 3 UVR CM2 C 13 46.538 0.000 . . . . . . . 3 Z CM2 . 21086 1 58 . 1 . 1 3 3 UVR CM3 C 13 23.323 0.000 . . . . . . . 3 Z CM3 . 21086 1 59 . 1 . 1 3 3 UVR CM4 C 13 33.834 0.005 . . . . . . . 3 Z CM4 . 21086 1 60 . 1 . 1 3 3 UVR CM5 C 13 30.698 0.000 . . . . . . . 3 Z CM5 . 21086 1 61 . 1 . 1 3 3 UVR CM6 C 13 39.185 0.015 . . . . . . . 3 Z CM6 . 21086 1 62 . 1 . 1 3 3 UVR CM7 C 13 22.019 0.000 . . . . . . . 3 Z CM7 . 21086 1 63 . 1 . 1 3 3 UVR CM8 C 13 26.255 0.000 . . . . . . . 3 Z CM8 . 21086 1 64 . 1 . 1 3 3 UVR CM9 C 13 20.874 0.001 . . . . . . . 3 Z CM9 . 21086 1 65 . 1 . 1 3 3 UVR H1 H 1 4.067 0.003 . . . . . . . 3 Z H1 . 21086 1 66 . 1 . 1 3 3 UVR H101 H 1 0.592 0.001 . 1 . . . . . 3 Z H10* . 21086 1 67 . 1 . 1 3 3 UVR H102 H 1 0.592 0.001 . 1 . . . . . 3 Z H10* . 21086 1 68 . 1 . 1 3 3 UVR H103 H 1 0.592 0.001 . 1 . . . . . 3 Z H10* . 21086 1 69 . 1 . 1 3 3 UVR H2 H 1 0.937 0.002 . . . . . . . 3 Z H2 . 21086 1 70 . 1 . 1 3 3 UVR H31 H 1 0.818 0.003 . . . . . . . 3 Z H31 . 21086 1 71 . 1 . 1 3 3 UVR H32 H 1 1.450 0.001 . . . . . . . 3 Z H32 . 21086 1 72 . 1 . 1 3 3 UVR H41 H 1 0.554 0.000 . . . . . . . 3 Z H41 . 21086 1 73 . 1 . 1 3 3 UVR H42 H 1 1.443 0.000 . . . . . . . 3 Z H42 . 21086 1 74 . 1 . 1 3 3 UVR H61 H 1 -0.250 0.005 . . . . . . . 3 Z H61 . 21086 1 75 . 1 . 1 3 3 UVR H62 H 1 0.377 0.001 . . . . . . . 3 Z H62 . 21086 1 76 . 1 . 1 3 3 UVR H71 H 1 0.605 0.006 . 1 . . . . . 3 Z H7* . 21086 1 77 . 1 . 1 3 3 UVR H72 H 1 0.605 0.006 . 1 . . . . . 3 Z H7* . 21086 1 78 . 1 . 1 3 3 UVR H73 H 1 0.605 0.006 . 1 . . . . . 3 Z H7* . 21086 1 79 . 1 . 1 3 3 UVR H8 H 1 1.598 0.002 . . . . . . . 3 Z H8 . 21086 1 80 . 1 . 1 3 3 UVR H91 H 1 0.757 0.000 . 1 . . . . . 3 Z H9* . 21086 1 81 . 1 . 1 3 3 UVR H92 H 1 0.757 0.000 . 1 . . . . . 3 Z H9* . 21086 1 82 . 1 . 1 3 3 UVR H93 H 1 0.757 0.000 . 1 . . . . . 3 Z H9* . 21086 1 83 . 1 . 1 3 3 UVR HM5 H 1 1.070 0.000 . . . . . . . 3 Z HM5 . 21086 1 stop_ save_