################################### # 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 21065 _Assigned_chem_shift_list.ID 1 _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 0.004 _Assigned_chem_shift_list.Chem_shift_13C_err 0.009 _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-13C HSQC' 1 $sample_1 isotropic 21065 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21065 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21065 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21065 1 6 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21065 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 C C 13 33.238 0.009 . . . . . . . 1 X C . 21065 1 2 . 1 1 1 1 UVR C1 C 13 139.751 0.009 . . . . . . . 1 X C1 . 21065 1 3 . 1 1 1 1 UVR C21 C 13 126.663 0.009 . 3 . . . . . 1 X C2# . 21065 1 4 . 1 1 1 1 UVR C22 C 13 126.663 0.009 . 3 . . . . . 1 X C2# . 21065 1 5 . 1 1 1 1 UVR CA C 13 64.159 0.009 . . . . . . . 1 X Ca . 21065 1 6 . 1 1 1 1 UVR CB C 13 46.432 0.009 . . . . . . . 1 X Cb . 21065 1 7 . 1 1 1 1 UVR CD C 13 58.777 0.009 . . . . . . . 1 X Cd . 21065 1 8 . 1 1 1 1 UVR CE C 13 173.041 0.009 . . . . . . . 1 X Ce . 21065 1 9 . 1 1 1 1 UVR CG C 13 33.238 0.009 . . . . . . . 1 X Cg . 21065 1 10 . 1 1 1 1 UVR H21 H 1 7.366 0.004 . 3 . . . . . 1 X H2# . 21065 1 11 . 1 1 1 1 UVR H22 H 1 7.366 0.004 . 3 . . . . . 1 X H2# . 21065 1 12 . 1 1 1 1 UVR H31 H 1 7.327 0.004 . 3 . . . . . 1 X H3# . 21065 1 13 . 1 1 1 1 UVR H32 H 1 7.327 0.004 . 3 . . . . . 1 X H3# . 21065 1 14 . 1 1 1 1 UVR HA H 1 4.513 0.004 . . . . . . . 1 X Ha . 21065 1 15 . 1 1 1 1 UVR HB H 1 3.016 0.004 . . . . . . . 1 X Hb . 21065 1 16 . 1 1 1 1 UVR HD H 1 3.720 0.004 . . . . . . . 1 X Hd . 21065 1 17 . 1 1 1 1 UVR HG1 H 1 1.788 0.004 . . . . . . . 1 X Hg1 . 21065 1 18 . 1 1 1 1 UVR HG2 H 1 1.962 0.004 . . . . . . . 1 X Hg2 . 21065 1 19 . 1 1 1 1 UVR HZ1 H 1 3.645 0.004 . 1 . . . . . 1 X Hz# . 21065 1 20 . 1 1 1 1 UVR HZ2 H 1 3.645 0.004 . 1 . . . . . 1 X Hz# . 21065 1 21 . 1 1 1 1 UVR HZ3 H 1 3.645 0.004 . 1 . . . . . 1 X Hz# . 21065 1 22 . 1 1 2 2 UVR C C 13 166.792 0.009 . . . . . . . 2 Y C . 21065 1 23 . 1 1 2 2 UVR C1 C 13 138.765 0.009 . . . . . . . 2 Y C1 . 21065 1 24 . 1 1 2 2 UVR C21 C 13 126.301 0.009 . 3 . . . . . 2 Y C2# . 21065 1 25 . 1 1 2 2 UVR C22 C 13 126.301 0.009 . 3 . . . . . 2 Y C2# . 21065 1 26 . 1 1 2 2 UVR CA C 13 60.918 0.009 . . . . . . . 2 Y Ca . 21065 1 27 . 1 1 2 2 UVR CB C 13 46.508 0.009 . . . . . . . 2 Y Cb . 21065 1 28 . 1 1 2 2 UVR CD C 13 58.175 0.009 . . . . . . . 2 Y Cd . 21065 1 29 . 1 1 2 2 UVR CE C 13 171.239 0.009 . . . . . . . 2 Y Ce . 21065 1 30 . 1 1 2 2 UVR CG C 13 28.783 0.009 . . . . . . . 2 Y Cg . 21065 1 31 . 1 1 2 2 UVR H21 H 1 7.428 0.004 . 3 . . . . . 2 Y H2# . 21065 1 32 . 1 1 2 2 UVR H22 H 1 7.428 0.004 . 3 . . . . . 2 Y H2# . 21065 1 33 . 1 1 2 2 UVR H31 H 1 7.269 0.004 . 3 . . . . . 2 Y H3# . 21065 1 34 . 1 1 2 2 UVR H32 H 1 7.269 0.004 . 3 . . . . . 2 Y H3# . 21065 1 35 . 1 1 2 2 UVR HA H 1 5.007 0.004 . . . . . . . 2 Y Ha . 21065 1 36 . 1 1 2 2 UVR HB H 1 2.682 0.004 . . . . . . . 2 Y Hb . 21065 1 37 . 1 1 2 2 UVR HD H 1 3.316 0.004 . . . . . . . 2 Y Hd . 21065 1 38 . 1 1 2 2 UVR HG1 H 1 1.546 0.004 . . . . . . . 2 Y Hg1 . 21065 1 39 . 1 1 2 2 UVR HG2 H 1 2.046 0.004 . . . . . . . 2 Y Hg2 . 21065 1 40 . 1 1 2 2 UVR HZ1 H 1 3.569 0.004 . 1 . . . . . 2 Y Hz# . 21065 1 41 . 1 1 2 2 UVR HZ2 H 1 3.569 0.004 . 1 . . . . . 2 Y Hz# . 21065 1 42 . 1 1 2 2 UVR HZ3 H 1 3.569 0.004 . 1 . . . . . 2 Y Hz# . 21065 1 43 . 1 1 3 3 UVR C C 13 167.321 0.009 . . . . . . . 3 X C . 21065 1 44 . 1 1 3 3 UVR C1 C 13 138.202 0.009 . . . . . . . 3 X C1 . 21065 1 45 . 1 1 3 3 UVR C21 C 13 126.644 0.009 . 3 . . . . . 3 X C2# . 21065 1 46 . 1 1 3 3 UVR C22 C 13 126.644 0.009 . 3 . . . . . 3 X C2# . 21065 1 47 . 1 1 3 3 UVR CA C 13 61.329 0.009 . . . . . . . 3 X Ca . 21065 1 48 . 1 1 3 3 UVR CB C 13 46.766 0.009 . . . . . . . 3 X Cb . 21065 1 49 . 1 1 3 3 UVR CD C 13 59.029 0.009 . . . . . . . 3 X Cd . 21065 1 50 . 1 1 3 3 UVR CG C 13 29.276 0.009 . . . . . . . 3 X Cg . 21065 1 51 . 1 1 3 3 UVR H21 H 1 7.595 0.004 . 3 . . . . . 3 X H2# . 21065 1 52 . 1 1 3 3 UVR H22 H 1 7.595 0.004 . 3 . . . . . 3 X H2# . 21065 1 53 . 1 1 3 3 UVR H31 H 1 7.466 0.004 . 3 . . . . . 3 X H3# . 21065 1 54 . 1 1 3 3 UVR H32 H 1 7.466 0.004 . 3 . . . . . 3 X H3# . 21065 1 55 . 1 1 3 3 UVR H4 H 1 7.399 0.004 . . . . . . . 3 X H4 . 21065 1 56 . 1 1 3 3 UVR HA H 1 5.525 0.004 . . . . . . . 3 X Ha . 21065 1 57 . 1 1 3 3 UVR HB H 1 3.209 0.004 . . . . . . . 3 X Hb . 21065 1 58 . 1 1 3 3 UVR HD H 1 3.357 0.004 . . . . . . . 3 X Hd . 21065 1 59 . 1 1 3 3 UVR HG1 H 1 1.996 0.004 . . . . . . . 3 X Hg1 . 21065 1 60 . 1 1 3 3 UVR HG2 H 1 1.743 0.004 . . . . . . . 3 X Hg2 . 21065 1 61 . 1 1 3 3 UVR HZ1 H 1 3.509 0.004 . 1 . . . . . 3 X Hz# . 21065 1 62 . 1 1 3 3 UVR HZ2 H 1 3.509 0.004 . 1 . . . . . 3 X Hz# . 21065 1 63 . 1 1 3 3 UVR HZ3 H 1 3.509 0.004 . 1 . . . . . 3 X Hz# . 21065 1 64 . 1 1 4 4 UVR C C 13 167.189 0.009 . . . . . . . 4 Z C . 21065 1 65 . 1 1 4 4 UVR C1 C 13 138.070 0.009 . . . . . . . 4 Z C1 . 21065 1 66 . 1 1 4 4 UVR C21 C 13 127.465 0.009 . 3 . . . . . 4 Z C2# . 21065 1 67 . 1 1 4 4 UVR C22 C 13 127.465 0.009 . 3 . . . . . 4 Z C2# . 21065 1 68 . 1 1 4 4 UVR CA C 13 62.040 0.009 . . . . . . . 4 Z Ca . 21065 1 69 . 1 1 4 4 UVR CB C 13 49.377 0.009 . . . . . . . 4 Z Cb . 21065 1 70 . 1 1 4 4 UVR CD C 13 58.501 0.009 . . . . . . . 4 Z Cd . 21065 1 71 . 1 1 4 4 UVR CE C 13 171.263 0.009 . . . . . . . 4 Z Ce . 21065 1 72 . 1 1 4 4 UVR CG C 13 28.109 0.009 . . . . . . . 4 Z Cg . 21065 1 73 . 1 1 4 4 UVR H21 H 1 7.778 0.004 . 3 . . . . . 4 Z H2# . 21065 1 74 . 1 1 4 4 UVR H22 H 1 7.778 0.004 . 3 . . . . . 4 Z H2# . 21065 1 75 . 1 1 4 4 UVR H31 H 1 7.519 0.004 . 3 . . . . . 4 Z H3# . 21065 1 76 . 1 1 4 4 UVR H32 H 1 7.519 0.004 . 3 . . . . . 4 Z H3# . 21065 1 77 . 1 1 4 4 UVR H4 H 1 7.444 0.004 . . . . . . . 4 Z H4 . 21065 1 78 . 1 1 4 4 UVR HA H 1 5.464 0.004 . . . . . . . 4 Z Ha . 21065 1 79 . 1 1 4 4 UVR HB H 1 3.514 0.004 . . . . . . . 4 Z Hb . 21065 1 80 . 1 1 4 4 UVR HD H 1 3.804 0.004 . . . . . . . 4 Z Hd . 21065 1 81 . 1 1 4 4 UVR HG1 H 1 2.288 0.004 . . . . . . . 4 Z Hg1 . 21065 1 82 . 1 1 4 4 UVR HG2 H 1 2.145 0.004 . . . . . . . 4 Z Hg2 . 21065 1 83 . 1 1 4 4 UVR HZ1 H 1 3.629 0.004 . 1 . . . . . 4 Z Hz# . 21065 1 84 . 1 1 4 4 UVR HZ2 H 1 3.629 0.004 . 1 . . . . . 4 Z Hz# . 21065 1 85 . 1 1 4 4 UVR HZ3 H 1 3.629 0.004 . 1 . . . . . 4 Z Hz# . 21065 1 86 . 1 1 4 4 UVR CT1 C 13 27.100 0.009 . 1 . . . . . 4 Z CT# . 21065 1 87 . 1 1 4 4 UVR CT2 C 13 27.100 0.009 . 1 . . . . . 4 Z CT# . 21065 1 88 . 1 1 4 4 UVR CT3 C 13 27.100 0.009 . 1 . . . . . 4 Z CT# . 21065 1 89 . 1 1 4 4 UVR HT11 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 90 . 1 1 4 4 UVR HT12 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 91 . 1 1 4 4 UVR HT13 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 92 . 1 1 4 4 UVR HT21 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 93 . 1 1 4 4 UVR HT22 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 94 . 1 1 4 4 UVR HT23 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 95 . 1 1 4 4 UVR HT31 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 96 . 1 1 4 4 UVR HT32 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 97 . 1 1 4 4 UVR HT33 H 1 1.163 0.004 . 1 . . . . . 4 Z HT# . 21065 1 stop_ save_