################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7294 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _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 DQF-COSY 1 $sample_1 isotropic 7294 1 2 'TOCSY (HOHAHA)' 1 $sample_1 isotropic 7294 1 3 ROESY 1 $sample_1 isotropic 7294 1 4 NOESY 1 $sample_1 isotropic 7294 1 5 '1H13C HSQC' 1 $sample_1 isotropic 7294 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 $Xwinnmr . . 7294 1 2 $Gifa . . 7294 1 3 $Molmol . . 7294 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 ASN H H 1 7.90 0.02 . 1 . . . . 1 ASN H . 7294 1 2 . 1 1 1 1 ASN HA H 1 4.39 0.02 . 1 . . . . 1 ASN HA . 7294 1 3 . 1 1 1 1 ASN HB2 H 1 2.29 0.02 . 1 . . . . 1 ASN HB2 . 7294 1 4 . 1 1 1 1 ASN HB3 H 1 2.18 0.02 . 1 . . . . 1 ASN HB3 . 7294 1 5 . 1 1 1 1 ASN HD21 H 1 6.93 0.02 . 2 . . . . 1 ASN HD21 . 7294 1 6 . 1 1 1 1 ASN HD22 H 1 7.24 0.02 . 2 . . . . 1 ASN HD22 . 7294 1 7 . 1 1 1 1 ASN CA C 13 50.0 0.2 . 1 . . . . 1 ASN CA . 7294 1 8 . 1 1 1 1 ASN CB C 13 36.5 0.2 . 1 . . . . 1 ASN CB . 7294 1 9 . 1 1 2 2 DTY H H 1 8.29 0.02 . 1 . . . . 2 TYR H . 7294 1 10 . 1 1 2 2 DTY HA H 1 4.21 0.02 . 1 . . . . 2 TYR HA . 7294 1 11 . 1 1 2 2 DTY HB2 H 1 2.68 0.02 . 1 . . . . 2 TYR HB2 . 7294 1 12 . 1 1 2 2 DTY HB3 H 1 2.95 0.02 . 1 . . . . 2 TYR HB3 . 7294 1 13 . 1 1 2 2 DTY HD1 H 1 7.00 0.02 . 3 . . . . 2 TYR HD1 . 7294 1 14 . 1 1 2 2 DTY HD2 H 1 7.01 0.02 . 3 . . . . 2 TYR HD2 . 7294 1 15 . 1 1 2 2 DTY HE1 H 1 6.63 0.02 . 3 . . . . 2 TYR HE1 . 7294 1 16 . 1 1 2 2 DTY HE2 H 1 6.64 0.02 . 3 . . . . 2 TYR HE2 . 7294 1 17 . 1 1 2 2 DTY HH H 1 9.18 0.02 . 1 . . . . 2 TYR HH . 7294 1 18 . 1 1 2 2 DTY CA C 13 55.5 0.2 . 1 . . . . 2 TYR CA . 7294 1 19 . 1 1 2 2 DTY CB C 13 35.4 0.2 . 1 . . . . 2 TYR CB . 7294 1 20 . 1 1 2 2 DTY CD1 C 13 129.5 0.2 . 1 . . . . 2 TYR CD1 . 7294 1 21 . 1 1 2 2 DTY CD2 C 13 129.5 0.2 . 1 . . . . 2 TYR CD2 . 7294 1 22 . 1 1 2 2 DTY CE1 C 13 114.9 0.2 . 1 . . . . 2 TYR CE1 . 7294 1 23 . 1 1 2 2 DTY CE2 C 13 114.9 0.2 . 1 . . . . 2 TYR CE2 . 7294 1 24 . 1 1 3 3 DSG H H 1 8.01 0.02 . 1 . . . . 3 ASN H . 7294 1 25 . 1 1 3 3 DSG HA H 1 4.47 0.02 . 1 . . . . 3 ASN HA . 7294 1 26 . 1 1 3 3 DSG HB2 H 1 2.50 0.02 . 2 . . . . 3 ASN HB2 . 7294 1 27 . 1 1 3 3 DSG HB3 H 1 2.52 0.02 . 2 . . . . 3 ASN HB3 . 7294 1 28 . 1 1 3 3 DSG HD21 H 1 6.93 0.02 . 2 . . . . 3 ASN HD21 . 7294 1 29 . 1 1 3 3 DSG HD22 H 1 7.29 0.02 . 2 . . . . 3 ASN HD22 . 7294 1 30 . 1 1 3 3 DSG CA C 13 50.4 0.2 . 1 . . . . 3 ASN CA . 7294 1 31 . 1 1 3 3 DSG CB C 13 36.7 0.2 . 1 . . . . 3 ASN CB . 7294 1 32 . 1 1 4 4 SER H H 1 7.55 0.02 . 1 . . . . 4 SER H . 7294 1 33 . 1 1 4 4 SER HA H 1 4.24 0.02 . 1 . . . . 4 SER HA . 7294 1 34 . 1 1 4 4 SER HB2 H 1 3.58 0.02 . 2 . . . . 4 SER HB2 . 7294 1 35 . 1 1 4 4 SER HB3 H 1 3.59 0.02 . 2 . . . . 4 SER HB3 . 7294 1 36 . 1 1 4 4 SER HG H 1 4.92 0.02 . 1 . . . . 4 SER HG . 7294 1 37 . 1 1 4 4 SER CA C 13 54.8 0.2 . 1 . . . . 4 SER CA . 7294 1 38 . 1 1 4 4 SER CB C 13 61.1 0.2 . 1 . . . . 4 SER CB . 7294 1 39 . 1 1 5 5 GLU H H 1 7.97 0.02 . 1 . . . . 5 GLU H . 7294 1 40 . 1 1 5 5 GLU HA H 1 4.19 0.02 . 1 . . . . 5 GLU HA . 7294 1 41 . 1 1 5 5 GLU HB2 H 1 1.83 0.02 . 1 . . . . 5 GLU HB2 . 7294 1 42 . 1 1 5 5 GLU HB3 H 1 1.93 0.02 . 1 . . . . 5 GLU HB3 . 7294 1 43 . 1 1 5 5 GLU HG2 H 1 2.26 0.02 . 1 . . . . 5 GLU HG2 . 7294 1 44 . 1 1 5 5 GLU HG3 H 1 2.32 0.02 . 1 . . . . 5 GLU HG3 . 7294 1 45 . 1 1 5 5 GLU HE2 H 1 11.96 0.02 . 1 . . . . 5 GLU HE2 . 7294 1 46 . 1 1 5 5 GLU CA C 13 52.5 0.2 . 1 . . . . 5 GLU CA . 7294 1 47 . 1 1 5 5 GLU CB C 13 26.6 0.2 . 1 . . . . 5 GLU CB . 7294 1 48 . 1 1 5 5 GLU CG C 13 29.9 0.2 . 1 . . . . 5 GLU CG . 7294 1 49 . 1 1 6 6 DSN H H 1 8.14 0.02 . 1 . . . . 6 SER H . 7294 1 50 . 1 1 6 6 DSN HA H 1 4.34 0.02 . 1 . . . . 6 SER HA . 7294 1 51 . 1 1 6 6 DSN HB2 H 1 3.62 0.02 . 2 . . . . 6 SER HB2 . 7294 1 52 . 1 1 6 6 DSN HB3 H 1 3.57 0.02 . 2 . . . . 6 SER HB3 . 7294 1 53 . 1 1 6 6 DSN HG H 1 4.87 0.02 . 1 . . . . 6 SER HG . 7294 1 54 . 1 1 6 6 DSN CA C 13 55.0 0.2 . 1 . . . . 6 SER CA . 7294 1 55 . 1 1 6 6 DSN CB C 13 61.1 0.2 . 1 . . . . 6 SER CB . 7294 1 56 . 1 1 7 7 THR H H 1 7.70 0.02 . 1 . . . . 7 THR H . 7294 1 57 . 1 1 7 7 THR HA H 1 4.05 0.02 . 1 . . . . 7 THR HA . 7294 1 58 . 1 1 7 7 THR HB H 1 4.07 0.02 . 1 . . . . 7 THR HB . 7294 1 59 . 1 1 7 7 THR HG1 H 1 4.82 0.02 . 1 . . . . 7 THR HG1 . 7294 1 60 . 1 1 7 7 THR HG21 H 1 1.01 0.02 . 1 . . . . 7 THR HG2 . 7294 1 61 . 1 1 7 7 THR HG22 H 1 1.01 0.02 . 1 . . . . 7 THR HG2 . 7294 1 62 . 1 1 7 7 THR HG23 H 1 1.01 0.02 . 1 . . . . 7 THR HG2 . 7294 1 63 . 1 1 7 7 THR CA C 13 58.6 0.2 . 1 . . . . 7 THR CA . 7294 1 64 . 1 1 7 7 THR CB C 13 69.7 0.2 . 1 . . . . 7 THR CB . 7294 1 65 . 1 1 7 7 THR CG2 C 13 19.7 0.2 . 1 . . . . 7 THR CG2 . 7294 1 66 . 1 1 8 8 AFC H H 1 7.30 0.02 . 1 . . . . 8 AFA H . 7294 1 67 . 1 1 8 8 AFC CA C 13 40.8 0.2 . 1 . . . . 8 AFA CA . 7294 1 68 . 1 1 8 8 AFC HA2 H 1 2.27 0.02 . 2 . . . . 8 AFA HA2 . 7294 1 69 . 1 1 8 8 AFC HA3 H 1 2.27 0.02 . 2 . . . . 8 AFA HA3 . 7294 1 70 . 1 1 8 8 AFC CB C 13 46.1 0.2 . 1 . . . . 8 AFA CB . 7294 1 71 . 1 1 8 8 AFC HB H 1 3.97 0.02 . 1 . . . . 8 AFA HB . 7294 1 72 . 1 1 8 8 AFC CC C 13 33.7 0.2 . 1 . . . . 8 AFA CC . 7294 1 73 . 1 1 8 8 AFC HC2 H 1 1.35 0.02 . 2 . . . . 8 AFA HC2 . 7294 1 74 . 1 1 8 8 AFC HC3 H 1 1.37 0.02 . 2 . . . . 8 AFA HC3 . 7294 1 75 . 1 1 8 8 AFC CD C 13 31.3 0.2 . 1 . . . . 8 AFA CD . 7294 1 76 . 1 1 8 8 AFC HD2 H 1 1.19 0.07 . 4 . . . . 8 AFA HD2 . 7294 1 77 . 1 1 8 8 AFC HD3 H 1 1.19 0.07 . 4 . . . . 8 AFA HD3 . 7294 1 78 . 1 1 8 8 AFC CE C 13 29.1 0.2 . 1 . . . . 8 AFA CE . 7294 1 79 . 1 1 8 8 AFC HE2 H 1 1.19 0.07 . 4 . . . . 8 AFA HE2 . 7294 1 80 . 1 1 8 8 AFC HE3 H 1 1.19 0.07 . 4 . . . . 8 AFA HE3 . 7294 1 81 . 1 1 8 8 AFC HF2 H 1 1.19 0.07 . 4 . . . . 8 AFA HF2 . 7294 1 82 . 1 1 8 8 AFC HF3 H 1 1.19 0.07 . 4 . . . . 8 AFA HF3 . 7294 1 83 . 1 1 8 8 AFC HG2 H 1 1.19 0.07 . 4 . . . . 8 AFA HG2 . 7294 1 84 . 1 1 8 8 AFC HG3 H 1 1.19 0.07 . 4 . . . . 8 AFA HG3 . 7294 1 85 . 1 1 8 8 AFC HH2 H 1 1.19 0.07 . 4 . . . . 8 AFA HH2 . 7294 1 86 . 1 1 8 8 AFC HH3 H 1 1.19 0.07 . 4 . . . . 8 AFA HH3 . 7294 1 87 . 1 1 8 8 AFC HI2 H 1 1.19 0.07 . 4 . . . . 8 AFA HI2 . 7294 1 88 . 1 1 8 8 AFC HI3 H 1 1.19 0.07 . 4 . . . . 8 AFA HI3 . 7294 1 89 . 1 1 8 8 AFC HJ2 H 1 1.19 0.07 . 4 . . . . 8 AFA HJ2 . 7294 1 90 . 1 1 8 8 AFC HJ3 H 1 1.19 0.07 . 4 . . . . 8 AFA HJ3 . 7294 1 91 . 1 1 8 8 AFC HK2 H 1 1.19 0.07 . 4 . . . . 8 AFA HK2 . 7294 1 92 . 1 1 8 8 AFC HK3 H 1 1.19 0.07 . 4 . . . . 8 AFA HK3 . 7294 1 93 . 1 1 8 8 AFC HL2 H 1 1.19 0.07 . 4 . . . . 8 AFA HL2 . 7294 1 94 . 1 1 8 8 AFC HL3 H 1 1.19 0.07 . 4 . . . . 8 AFA HL3 . 7294 1 95 . 1 1 8 8 AFC CM C 13 13.6 0.2 . 1 . . . . 8 AFA CM . 7294 1 96 . 1 1 8 8 AFC HM2 H 1 0.85 0.02 . 2 . . . . 8 AFA HM2 . 7294 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 76 7294 1 1 77 7294 1 1 79 7294 1 1 80 7294 1 1 81 7294 1 1 82 7294 1 1 83 7294 1 1 84 7294 1 1 85 7294 1 1 86 7294 1 1 87 7294 1 1 88 7294 1 1 89 7294 1 1 90 7294 1 1 91 7294 1 1 92 7294 1 1 93 7294 1 1 94 7294 1 stop_ save_