################################### # 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_ctx21-09_chemicalshifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ctx21-09_chemicalshifts _Assigned_chem_shift_list.Entry_ID 19587 _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 . _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 NOESY' . . . 19587 1 2 '2D DQF-COSY' . . . 19587 1 3 '2D 1H-1H TOCSY' . . . 19587 1 4 '2D 1H-13C HSQC' . . . 19587 1 5 '2D 1H-15N HSQC' . . . 19587 1 6 '2D 1H-1H NOESY' . . . 19587 1 7 '2D DQF-COSY' . . . 19587 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.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 GLY HA2 H 1 3.9165 . . 2 . . . A 1 GLY HA2 . 19587 1 2 . 1 1 1 1 GLY HA3 H 1 3.9165 . . 2 . . . A 1 GLY HA3 . 19587 1 3 . 1 1 1 1 GLY CA C 13 43.2823 . . 1 . . . A 1 GLY CA . 19587 1 4 . 1 1 2 2 CYS H H 1 8.7484 . . 1 . . . A 2 CYS H . 19587 1 5 . 1 1 2 2 CYS HA H 1 4.7239 . . 1 . . . A 2 CYS HA . 19587 1 6 . 1 1 2 2 CYS CA C 13 56.6571 . . 1 . . . A 2 CYS CA . 19587 1 7 . 1 1 2 2 CYS CB C 13 42.1431 . . 1 . . . A 2 CYS CB . 19587 1 8 . 1 1 2 2 CYS N N 15 119.377 . . 1 . . . A 2 CYS N . 19587 1 9 . 1 1 3 3 ABA CA C 13 58.2258 . . 1 . . . A 3 ABA CA . 19587 1 10 . 1 1 3 3 ABA CB C 13 36.2466 . . 1 . . . A 3 ABA CB . 19587 1 11 . 1 1 3 3 ABA HA H 1 4.1587 . . 1 . . . A 3 ABA HA . 19587 1 12 . 1 1 3 3 ABA HN H 1 8.5372 . . 1 . . . A 3 ABA HN . 19587 1 13 . 1 1 3 3 ABA N N 15 119.5418 . . 1 . . . A 3 ABA N . 19587 1 14 . 1 1 4 4 SER H H 1 8.2172 . . 1 . . . A 4 SER H . 19587 1 15 . 1 1 4 4 SER HA H 1 4.3642 . . 1 . . . A 4 SER HA . 19587 1 16 . 1 1 4 4 SER CA C 13 58.7575 . . 1 . . . A 4 SER CA . 19587 1 17 . 1 1 4 4 SER CB C 13 63.2605 . . 1 . . . A 4 SER CB . 19587 1 18 . 1 1 4 4 SER N N 15 113.4584 . . 1 . . . A 4 SER N . 19587 1 19 . 1 1 5 5 ASP H H 1 7.8142 . . 1 . . . A 5 ASP H . 19587 1 20 . 1 1 5 5 ASP HA H 1 5.0801 . . 1 . . . A 5 ASP HA . 19587 1 21 . 1 1 5 5 ASP CA C 13 51.0559 . . 1 . . . A 5 ASP CA . 19587 1 22 . 1 1 5 5 ASP CB C 13 42.8286 . . 1 . . . A 5 ASP CB . 19587 1 23 . 1 1 5 5 ASP N N 15 122.6873 . . 1 . . . A 5 ASP N . 19587 1 24 . 1 1 6 6 PRO HA H 1 4.4145 . . 1 . . . A 6 PRO HA . 19587 1 25 . 1 1 6 6 PRO CA C 13 64.5005 . . 1 . . . A 6 PRO CA . 19587 1 26 . 1 1 6 6 PRO CB C 13 32.3553 . . 1 . . . A 6 PRO CB . 19587 1 27 . 1 1 7 7 ARG H H 1 8.3211 . . 1 . . . A 7 ARG H . 19587 1 28 . 1 1 7 7 ARG HA H 1 4.266 . . 1 . . . A 7 ARG HA . 19587 1 29 . 1 1 7 7 ARG CA C 13 56.6571 . . 1 . . . A 7 ARG CA . 19587 1 30 . 1 1 7 7 ARG CB C 13 29.7315 . . 1 . . . A 7 ARG CB . 19587 1 31 . 1 1 8 8 CYS H H 1 7.9476 . . 1 . . . A 8 CYS H . 19587 1 32 . 1 1 8 8 CYS HA H 1 4.4934 . . 1 . . . A 8 CYS HA . 19587 1 33 . 1 1 8 8 CYS CA C 13 57.0157 . . 1 . . . A 8 CYS CA . 19587 1 34 . 1 1 8 8 CYS CB C 13 41.7323 . . 1 . . . A 8 CYS CB . 19587 1 35 . 1 1 9 9 ASN H H 1 8.4598 . . 1 . . . A 9 ASN H . 19587 1 36 . 1 1 9 9 ASN HA H 1 4.5614 . . 1 . . . A 9 ASN HA . 19587 1 37 . 1 1 9 9 ASN CA C 13 53.7887 . . 1 . . . A 9 ASN CA . 19587 1 38 . 1 1 9 9 ASN CB C 13 38.6883 . . 1 . . . A 9 ASN CB . 19587 1 39 . 1 1 9 9 ASN N N 15 120.2836 . . 1 . . . A 9 ASN N . 19587 1 40 . 1 1 10 10 TYR H H 1 7.8636 . . 1 . . . A 10 TYR H . 19587 1 41 . 1 1 10 10 TYR HA H 1 4.3948 . . 1 . . . A 10 TYR HA . 19587 1 42 . 1 1 10 10 TYR CA C 13 58.7152 . . 1 . . . A 10 TYR CA . 19587 1 43 . 1 1 10 10 TYR CB C 13 38.4082 . . 1 . . . A 10 TYR CB . 19587 1 44 . 1 1 10 10 TYR N N 15 119.0611 . . 1 . . . A 10 TYR N . 19587 1 45 . 1 1 11 11 ASP H H 1 8.1195 . . 1 . . . A 11 ASP H . 19587 1 46 . 1 1 11 11 ASP HA H 1 4.4362 . . 1 . . . A 11 ASP HA . 19587 1 47 . 1 1 11 11 ASP CA C 13 54.5058 . . 1 . . . A 11 ASP CA . 19587 1 48 . 1 1 11 11 ASP CB C 13 40.4998 . . 1 . . . A 11 ASP CB . 19587 1 49 . 1 1 11 11 ASP N N 15 119.2396 . . 1 . . . A 11 ASP N . 19587 1 50 . 1 1 12 12 HIS H H 1 8.0225 . . 1 . . . A 12 HIS H . 19587 1 51 . 1 1 12 12 HIS HA H 1 4.9946 . . 1 . . . A 12 HIS HA . 19587 1 52 . 1 1 12 12 HIS CA C 13 53.6805 . . 1 . . . A 12 HIS CA . 19587 1 53 . 1 1 12 12 HIS CB C 13 28.5827 . . 1 . . . A 12 HIS CB . 19587 1 54 . 1 1 12 12 HIS N N 15 116.5337 . . 1 . . . A 12 HIS N . 19587 1 55 . 1 1 13 13 PRO HA H 1 4.4605 . . 1 . . . A 13 PRO HA . 19587 1 56 . 1 1 13 13 PRO CA C 13 64.1569 . . 1 . . . A 13 PRO CA . 19587 1 57 . 1 1 13 13 PRO CB C 13 32.0254 . . 1 . . . A 13 PRO CB . 19587 1 58 . 1 1 14 14 GLU H H 1 9.0903 . . 1 . . . A 14 GLU H . 19587 1 59 . 1 1 14 14 GLU HA H 1 4.3862 . . 1 . . . A 14 GLU HA . 19587 1 60 . 1 1 14 14 GLU CA C 13 56.48 . . 1 . . . A 14 GLU CA . 19587 1 61 . 1 1 14 14 GLU CB C 13 29.6069 . . 1 . . . A 14 GLU CB . 19587 1 62 . 1 1 14 14 GLU N N 15 120.6681 . . 1 . . . A 14 GLU N . 19587 1 63 . 1 1 15 15 ILE H H 1 8.1 . . 1 . . . A 15 ILE H . 19587 1 64 . 1 1 15 15 ILE HA H 1 4.1491 . . 1 . . . A 15 ILE HA . 19587 1 65 . 1 1 15 15 ILE CA C 13 61.6321 . . 1 . . . A 15 ILE CA . 19587 1 66 . 1 1 15 15 ILE CB C 13 37.8183 . . 1 . . . A 15 ILE CB . 19587 1 67 . 1 1 15 15 ILE N N 15 122.1791 . . 1 . . . A 15 ILE N . 19587 1 68 . 1 1 16 16 ABA CA C 13 56.1342 . . 1 . . . A 16 ABA CA . 19587 1 69 . 1 1 16 16 ABA CB C 13 36.7442 . . 1 . . . A 16 ABA CB . 19587 1 70 . 1 1 16 16 ABA HA H 1 4.3244 . . 1 . . . A 16 ABA HA . 19587 1 71 . 1 1 16 16 ABA HN H 1 8.2312 . . 1 . . . A 16 ABA HN . 19587 1 72 . 1 1 16 16 ABA N N 15 124.479 . . 1 . . . A 16 ABA N . 19587 1 stop_ save_