################################### # 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 21072 _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 21072 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21072 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21072 1 6 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21072 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 2 $SPARKY . . 21072 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 13 173.347 0.009 . . . . . . . 1 X C . 21072 1 2 . 1 1 1 1 UVR C1 C 13 134.484 0.009 . . . . . . . 1 X C1 . 21072 1 3 . 1 1 1 1 UVR C21 C 13 128.073 0.009 . . . . . . . 1 X C21 . 21072 1 4 . 1 1 1 1 UVR C31 C 13 125.566 0.009 . . . . . . . 1 X C31 . 21072 1 5 . 1 1 1 1 UVR C4 C 13 127.096 0.009 . . . . . . . 1 X C4 . 21072 1 6 . 1 1 1 1 UVR C32 C 13 131.980 0.009 . . . . . . . 1 X C32 . 21072 1 7 . 1 1 1 1 UVR C22 C 13 128.844 0.009 . . . . . . . 1 X C22 . 21072 1 8 . 1 1 1 1 UVR CA C 13 63.103 0.009 . . . . . . . 1 X Ca . 21072 1 9 . 1 1 1 1 UVR CB C 13 45.652 0.009 . . . . . . . 1 X Cb . 21072 1 10 . 1 1 1 1 UVR CD C 13 59.853 0.009 . . . . . . . 1 X Cd . 21072 1 11 . 1 1 1 1 UVR CE C 13 172.204 0.009 . . . . . . . 1 X Ce . 21072 1 12 . 1 1 1 1 UVR CG C 13 35.967 0.009 . . . . . . . 1 X Cg . 21072 1 13 . 1 1 1 1 UVR CZ C 13 52.067 0.009 . . . . . . . 1 X Cz . 21072 1 14 . 1 1 1 1 UVR H3 H 1 7.693 0.004 . . . . . . . 1 X H3 . 21072 1 15 . 1 1 1 1 UVR H4 H 1 7.382 0.004 . . . . . . . 1 X H4 . 21072 1 16 . 1 1 1 1 UVR H5 H 1 7.141 0.004 . . . . . . . 1 X H5 . 21072 1 17 . 1 1 1 1 UVR H6 H 1 7.319 0.004 . . . . . . . 1 X H6 . 21072 1 18 . 1 1 1 1 UVR HA H 1 4.401 0.004 . . . . . . . 1 X Ha . 21072 1 19 . 1 1 1 1 UVR HB H 1 3.197 0.004 . . . . . . . 1 X Hb . 21072 1 20 . 1 1 1 1 UVR HD H 1 3.981 0.004 . . . . . . . 1 X Hd . 21072 1 21 . 1 1 1 1 UVR HG1 H 1 2.551 0.004 . . . . . . . 1 X Hg1 . 21072 1 22 . 1 1 1 1 UVR HG2 H 1 2.282 0.004 . . . . . . . 1 X Hg2 . 21072 1 23 . 1 1 1 1 UVR HZ1 H 1 3.722 0.004 . 1 . . . . . 1 X Hz* . 21072 1 24 . 1 1 1 1 UVR HZ2 H 1 3.722 0.004 . 1 . . . . . 1 X Hz* . 21072 1 25 . 1 1 1 1 UVR HZ3 H 1 3.722 0.004 . 1 . . . . . 1 X Hz* . 21072 1 26 . 1 1 2 2 UVR C C 13 171.013 0.009 . . . . . . . 2 Y C . 21072 1 27 . 1 1 2 2 UVR C1 C 13 137.183 0.009 . . . . . . . 2 Y C1 . 21072 1 28 . 1 1 2 2 UVR C21 C 13 126.918 0.009 . . . . . . . 2 Y C21 . 21072 1 29 . 1 1 2 2 UVR C31 C 13 125.273 0.009 . . . . . . . 2 Y C31 . 21072 1 30 . 1 1 2 2 UVR C4 C 13 126.409 0.009 . . . . . . . 2 Y C4 . 21072 1 31 . 1 1 2 2 UVR C32 C 13 132.276 0.009 . . . . . . . 2 Y C32 . 21072 1 32 . 1 1 2 2 UVR C22 C 13 128.034 0.009 . . . . . . . 2 Y C22 . 21072 1 33 . 1 1 2 2 UVR CA C 13 62.047 0.009 . . . . . . . 2 Y Ca . 21072 1 34 . 1 1 2 2 UVR CB C 13 47.163 0.009 . . . . . . . 2 Y Cb . 21072 1 35 . 1 1 2 2 UVR CD C 13 60.293 0.009 . . . . . . . 2 Y Cd . 21072 1 36 . 1 1 2 2 UVR CE C 13 170.903 0.009 . . . . . . . 2 Y Ce . 21072 1 37 . 1 1 2 2 UVR CG C 13 32.903 0.009 . . . . . . . 2 Y Cg . 21072 1 38 . 1 1 2 2 UVR CZ C 13 52.411 0.009 . . . . . . . 2 Y Cz . 21072 1 39 . 1 1 2 2 UVR H3 H 1 7.507 0.004 . . . . . . . 2 Y H3 . 21072 1 40 . 1 1 2 2 UVR H4 H 1 7.183 0.004 . . . . . . . 2 Y H4 . 21072 1 41 . 1 1 2 2 UVR H5 H 1 6.988 0.004 . . . . . . . 2 Y H5 . 21072 1 42 . 1 1 2 2 UVR H6 H 1 7.044 0.004 . . . . . . . 2 Y H6 . 21072 1 43 . 1 1 2 2 UVR HA H 1 5.518 0.004 . . . . . . . 2 Y Ha . 21072 1 44 . 1 1 2 2 UVR HB H 1 3.366 0.004 . . . . . . . 2 Y Hb . 21072 1 45 . 1 1 2 2 UVR HD H 1 4.640 0.004 . . . . . . . 2 Y Hd . 21072 1 46 . 1 1 2 2 UVR HG1 H 1 2.611 0.004 . . . . . . . 2 Y Hg1 . 21072 1 47 . 1 1 2 2 UVR HG2 H 1 2.424 0.004 . . . . . . . 2 Y Hg2 . 21072 1 48 . 1 1 2 2 UVR HZ1 H 1 3.695 0.004 . 1 . . . . . 2 Y Hz* . 21072 1 49 . 1 1 2 2 UVR HZ2 H 1 3.695 0.004 . 1 . . . . . 2 Y Hz* . 21072 1 50 . 1 1 2 2 UVR HZ3 H 1 3.695 0.004 . 1 . . . . . 2 Y Hz* . 21072 1 51 . 1 1 2 2 UVR CM1 C 13 74.087 0.009 . . . . . . . 2 Y CM1 . 21072 1 52 . 1 1 2 2 UVR CM2 C 13 46.275 0.009 . . . . . . . 2 Y CM2 . 21072 1 53 . 1 1 2 2 UVR CM3 C 13 23.121 0.009 . . . . . . . 2 Y CM3 . 21072 1 54 . 1 1 2 2 UVR CM4 C 13 33.681 0.009 . . . . . . . 2 Y CM4 . 21072 1 55 . 1 1 2 2 UVR CM5 C 13 30.680 0.009 . . . . . . . 2 Y CM5 . 21072 1 56 . 1 1 2 2 UVR CM6 C 13 38.776 0.009 . . . . . . . 2 Y CM6 . 21072 1 57 . 1 1 2 2 UVR CM7 C 13 21.500 0.009 . . . . . . . 2 Y CM7 . 21072 1 58 . 1 1 2 2 UVR CM8 C 13 26.019 0.009 . . . . . . . 2 Y CM8 . 21072 1 59 . 1 1 2 2 UVR CM9 C 13 20.446 0.009 . . . . . . . 2 Y CM9 . 21072 1 60 . 1 1 2 2 UVR CM10 C 13 15.507 0.009 . . . . . . . 2 Y CM10 . 21072 1 61 . 1 1 2 2 UVR H1 H 1 4.040 0.004 . . . . . . . 2 Y H1 . 21072 1 62 . 1 1 2 2 UVR H2 H 1 0.908 0.004 . . . . . . . 2 Y H2 . 21072 1 63 . 1 1 2 2 UVR H31 H 1 1.431 0.004 . . . . . . . 2 Y H31 . 21072 1 64 . 1 1 2 2 UVR H32 H 1 0.744 0.004 . . . . . . . 2 Y H32 . 21072 1 65 . 1 1 2 2 UVR H41 H 1 1.423 0.004 . . . . . . . 2 Y H41 . 21072 1 66 . 1 1 2 2 UVR H42 H 1 0.540 0.004 . . . . . . . 2 Y H42 . 21072 1 67 . 1 1 2 2 UVR HM5 H 1 1.001 0.004 . . . . . . . 2 Y HM5 . 21072 1 68 . 1 1 2 2 UVR H61 H 1 0.465 0.004 . . . . . . . 2 Y H61 . 21072 1 69 . 1 1 2 2 UVR H62 H 1 -0.353 0.004 . . . . . . . 2 Y H62 . 21072 1 70 . 1 1 2 2 UVR H71 H 1 0.591 0.004 . 1 . . . . . 2 Y H7* . 21072 1 71 . 1 1 2 2 UVR H72 H 1 0.591 0.004 . 1 . . . . . 2 Y H7* . 21072 1 72 . 1 1 2 2 UVR H73 H 1 0.591 0.004 . 1 . . . . . 2 Y H7* . 21072 1 73 . 1 1 2 2 UVR H8 H 1 1.494 0.004 . . . . . . . 2 Y H8 . 21072 1 74 . 1 1 2 2 UVR H91 H 1 0.717 0.004 . 1 . . . . . 2 Y H9* . 21072 1 75 . 1 1 2 2 UVR H92 H 1 0.717 0.004 . 1 . . . . . 2 Y H9* . 21072 1 76 . 1 1 2 2 UVR H93 H 1 0.717 0.004 . 1 . . . . . 2 Y H9* . 21072 1 77 . 1 1 2 2 UVR H101 H 1 0.475 0.004 . 1 . . . . . 2 Y H10* . 21072 1 78 . 1 1 2 2 UVR H102 H 1 0.475 0.004 . 1 . . . . . 2 Y H10* . 21072 1 79 . 1 1 2 2 UVR H103 H 1 0.475 0.004 . 1 . . . . . 2 Y H10* . 21072 1 stop_ save_