################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18590 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4b19/ebi/chemicalshift2-depositBMRB_1.txt.csh' _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 NOESY 1 $sample_1 solution 18590 1 2 TOCSY 1 $sample_1 solution 18590 1 3 COSY 1 $sample_1 solution 18590 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 2 2 LEU H H 1 9.11 0.02 . 1 . . 1 . . 2 LEU H . 18590 1 2 . 1 . 1 2 2 LEU HA H 1 4.51 0.02 . 1 . . 2 . . 2 LEU HA . 18590 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.92 0.02 . 2 . . 4 . . 2 LEU HB2 . 18590 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.96 0.02 . 2 . . 3 . . 2 LEU HB3 . 18590 1 5 . 1 . 1 3 3 ILE H H 1 8.53 0.02 . 1 . . 5 . . 3 ILE H . 18590 1 6 . 1 . 1 3 3 ILE HA H 1 4.03 0.02 . 1 . . 6 . . 3 ILE HA . 18590 1 7 . 1 . 1 3 3 ILE HB H 1 2.16 0.02 . 1 . . 7 . . 3 ILE HB . 18590 1 8 . 1 . 1 4 4 PHE H H 1 8.40 0.02 . 1 . . 8 . . 4 PHE H . 18590 1 9 . 1 . 1 4 4 PHE HA H 1 4.51 0.02 . 1 . . 9 . . 4 PHE HA . 18590 1 10 . 1 . 1 4 4 PHE HB2 H 1 3.37 0.02 . 2 . . 11 . . 4 PHE HB2 . 18590 1 11 . 1 . 1 4 4 PHE HB3 H 1 3.38 0.02 . 2 . . 10 . . 4 PHE HB3 . 18590 1 12 . 1 . 1 5 5 VAL H H 1 7.96 0.02 . 1 . . 12 . . 5 VAL H . 18590 1 13 . 1 . 1 5 5 VAL HA H 1 3.81 0.02 . 1 . . 13 . . 5 VAL HA . 18590 1 14 . 1 . 1 5 5 VAL HB H 1 2.28 0.02 . 1 . . 14 . . 5 VAL HB . 18590 1 15 . 1 . 1 6 6 HIS H H 1 8.06 0.02 . 1 . . 15 . . 6 HIS H . 18590 1 16 . 1 . 1 6 6 HIS HA H 1 4.53 0.02 . 1 . . 16 . . 6 HIS HA . 18590 1 17 . 1 . 1 6 6 HIS HB2 H 1 3.50 0.02 . 1 . . 18 . . 6 HIS HB2 . 18590 1 18 . 1 . 1 6 6 HIS HB3 H 1 3.50 0.02 . 1 . . 17 . . 6 HIS HB3 . 18590 1 19 . 1 . 1 7 7 ILE H H 1 7.90 0.02 . 1 . . 19 . . 7 ILE H . 18590 1 20 . 1 . 1 7 7 ILE HA H 1 4.25 0.02 . 1 . . 20 . . 7 ILE HA . 18590 1 21 . 1 . 1 7 7 ILE HB H 1 2.16 0.02 . 1 . . 21 . . 7 ILE HB . 18590 1 22 . 1 . 1 8 8 ILE H H 1 7.86 0.02 . 1 . . 22 . . 8 ILE H . 18590 1 23 . 1 . 1 8 8 ILE HA H 1 4.25 0.02 . 1 . . 23 . . 8 ILE HA . 18590 1 24 . 1 . 1 8 8 ILE HB H 1 1.95 0.02 . 1 . . 24 . . 8 ILE HB . 18590 1 25 . 1 . 1 9 9 ALA H H 1 8.44 0.02 . 1 . . 25 . . 9 ALA H . 18590 1 26 . 1 . 1 9 9 ALA HA H 1 4.39 0.02 . 1 . . 26 . . 9 ALA HA . 18590 1 27 . 1 . 1 10 10 PRO HA H 1 4.49 0.02 . 1 . . 28 . . 10 PRO HA . 18590 1 28 . 1 . 1 10 10 PRO HB2 H 1 2.40 0.02 . 2 . . 30 . . 10 PRO HB2 . 18590 1 29 . 1 . 1 10 10 PRO HB3 H 1 2.52 0.02 . 2 . . 29 . . 10 PRO HB3 . 18590 1 30 . 1 . 1 11 11 VAL H H 1 7.45 0.02 . 1 . . 31 . . 11 VAL H . 18590 1 31 . 1 . 1 11 11 VAL HA H 1 3.97 0.02 . 1 . . 32 . . 11 VAL HA . 18590 1 32 . 1 . 1 11 11 VAL HB H 1 2.50 0.02 . 1 . . 33 . . 11 VAL HB . 18590 1 33 . 1 . 1 12 12 ILE H H 1 8.29 0.02 . 1 . . 34 . . 12 ILE H . 18590 1 34 . 1 . 1 12 12 ILE HA H 1 3.86 0.02 . 1 . . 35 . . 12 ILE HA . 18590 1 35 . 1 . 1 12 12 ILE HB H 1 2.15 0.02 . 1 . . 36 . . 12 ILE HB . 18590 1 36 . 1 . 1 13 13 SER H H 1 8.51 0.02 . 1 . . 37 . . 13 SER H . 18590 1 37 . 1 . 1 13 13 SER HA H 1 4.35 0.02 . 1 . . 38 . . 13 SER HA . 18590 1 38 . 1 . 1 13 13 SER HB2 H 1 4.06 0.02 . 2 . . 40 . . 13 SER HB2 . 18590 1 39 . 1 . 1 13 13 SER HB3 H 1 4.04 0.02 . 2 . . 39 . . 13 SER HB3 . 18590 1 40 . 1 . 1 14 14 GLY H H 1 8.45 0.02 . 1 . . 41 . . 14 GLY H . 18590 1 41 . 1 . 1 14 14 GLY HA3 H 1 4.09 0.02 . 1 . . 42 . . 14 GLY HA3 . 18590 1 42 . 1 . 1 15 15 CYS H H 1 8.53 0.02 . 1 . . 43 . . 15 CYS H . 18590 1 43 . 1 . 1 15 15 CYS HA H 1 4.33 0.02 . 1 . . 44 . . 15 CYS HA . 18590 1 44 . 1 . 1 15 15 CYS HB2 H 1 3.42 0.02 . 1 . . 45 . . 15 CYS HB2 . 18590 1 45 . 1 . 1 16 16 ALA H H 1 8.57 0.02 . 1 . . 46 . . 16 ALA H . 18590 1 46 . 1 . 1 16 16 ALA HA H 1 4.35 0.02 . 1 . . 47 . . 16 ALA HA . 18590 1 47 . 1 . 1 17 17 ILE H H 1 8.61 0.02 . 1 . . 49 . . 17 ILE H . 18590 1 48 . 1 . 1 17 17 ILE HA H 1 4.03 0.02 . 1 . . 50 . . 17 ILE HA . 18590 1 49 . 1 . 1 17 17 ILE HB H 1 2.22 0.02 . 1 . . 51 . . 17 ILE HB . 18590 1 50 . 1 . 1 18 18 ALA H H 1 8.62 0.02 . 1 . . 52 . . 18 ALA H . 18590 1 51 . 1 . 1 18 18 ALA HA H 1 4.30 0.02 . 1 . . 53 . . 18 ALA HA . 18590 1 52 . 1 . 1 19 19 PHE H H 1 8.84 0.02 . 1 . . 55 . . 19 PHE H . 18590 1 53 . 1 . 1 19 19 PHE HA H 1 4.44 0.02 . 1 . . 56 . . 19 PHE HA . 18590 1 54 . 1 . 1 19 19 PHE HB2 H 1 3.45 0.02 . 1 . . 58 . . 19 PHE HB2 . 18590 1 55 . 1 . 1 19 19 PHE HB3 H 1 3.45 0.02 . 1 . . 57 . . 19 PHE HB3 . 18590 1 56 . 1 . 1 20 20 PHE H H 1 9.11 0.02 . 1 . . 59 . . 20 PHE H . 18590 1 57 . 1 . 1 20 20 PHE HA H 1 4.57 0.02 . 1 . . 60 . . 20 PHE HA . 18590 1 58 . 1 . 1 20 20 PHE HB2 H 1 3.53 0.02 . 2 . . 62 . . 20 PHE HB2 . 18590 1 59 . 1 . 1 20 20 PHE HB3 H 1 3.46 0.02 . 2 . . 61 . . 20 PHE HB3 . 18590 1 60 . 1 . 1 21 21 SER H H 1 8.85 0.02 . 1 . . 63 . . 21 SER H . 18590 1 61 . 1 . 1 21 21 SER HA H 1 4.32 0.02 . 1 . . 64 . . 21 SER HA . 18590 1 62 . 1 . 1 21 21 SER HB2 H 1 4.14 0.02 . 2 . . 66 . . 21 SER HB2 . 18590 1 63 . 1 . 1 21 21 SER HB3 H 1 4.12 0.02 . 2 . . 65 . . 21 SER HB3 . 18590 1 64 . 1 . 1 22 22 TYR H H 1 8.52 0.02 . 1 . . 67 . . 22 TYR H . 18590 1 65 . 1 . 1 22 22 TYR HA H 1 4.14 0.02 . 1 . . 68 . . 22 TYR HA . 18590 1 66 . 1 . 1 23 23 TRP H H 1 8.40 0.02 . 1 . . 69 . . 23 TRP H . 18590 1 67 . 1 . 1 23 23 TRP HA H 1 4.13 0.02 . 1 . . 70 . . 23 TRP HA . 18590 1 68 . 1 . 1 23 23 TRP HB2 H 1 3.50 0.02 . 1 . . 71 . . 23 TRP HB2 . 18590 1 69 . 1 . 1 24 24 LEU H H 1 8.88 0.02 . 1 . . 72 . . 24 LEU H . 18590 1 70 . 1 . 1 24 24 LEU HA H 1 3.98 0.02 . 1 . . 73 . . 24 LEU HA . 18590 1 71 . 1 . 1 24 24 LEU HB2 H 1 1.83 0.02 . 1 . . 75 . . 24 LEU HB2 . 18590 1 72 . 1 . 1 24 24 LEU HB3 H 1 1.83 0.02 . 1 . . 74 . . 24 LEU HB3 . 18590 1 73 . 1 . 1 25 25 SER H H 1 8.05 0.02 . 1 . . 76 . . 25 SER H . 18590 1 74 . 1 . 1 25 25 SER HA H 1 4.26 0.02 . 1 . . 77 . . 25 SER HA . 18590 1 75 . 1 . 1 25 25 SER HB2 H 1 4.09 0.02 . 2 . . 79 . . 25 SER HB2 . 18590 1 76 . 1 . 1 25 25 SER HB3 H 1 4.07 0.02 . 2 . . 78 . . 25 SER HB3 . 18590 1 77 . 1 . 1 26 26 ARG HA H 1 4.11 0.02 . 1 . . 81 . . 26 ARG HA . 18590 1 78 . 1 . 1 26 26 ARG HB2 H 1 1.90 0.02 . 2 . . 83 . . 26 ARG HB2 . 18590 1 79 . 1 . 1 26 26 ARG HB3 H 1 1.79 0.02 . 2 . . 82 . . 26 ARG HB3 . 18590 1 80 . 1 . 1 26 26 ARG HE H 1 7.27 0.02 . 1 . . 84 . . 26 ARG HE . 18590 1 81 . 1 . 1 27 27 ARG H H 1 8.17 0.02 . 1 . . 85 . . 27 ARG H . 18590 1 82 . 1 . 1 27 27 ARG HA H 1 4.14 0.02 . 1 . . 86 . . 27 ARG HA . 18590 1 83 . 1 . 1 27 27 ARG HB2 H 1 1.97 0.02 . 2 . . 88 . . 27 ARG HB2 . 18590 1 84 . 1 . 1 27 27 ARG HB3 H 1 1.89 0.02 . 2 . . 87 . . 27 ARG HB3 . 18590 1 85 . 1 . 1 27 27 ARG HE H 1 7.45 0.02 . 1 . . 89 . . 27 ARG HE . 18590 1 86 . 1 . 1 28 28 ASN HA H 1 4.86 0.02 . 1 . . 91 . . 28 ASN HA . 18590 1 87 . 1 . 1 28 28 ASN HB2 H 1 3.04 0.02 . 2 . . 93 . . 28 ASN HB2 . 18590 1 88 . 1 . 1 28 28 ASN HB3 H 1 2.90 0.02 . 2 . . 92 . . 28 ASN HB3 . 18590 1 89 . 1 . 1 29 29 THR H H 1 7.72 0.02 . 1 . . 94 . . 29 THR H . 18590 1 90 . 1 . 1 29 29 THR HA H 1 4.42 0.02 . 1 . . 95 . . 29 THR HA . 18590 1 91 . 1 . 1 29 29 THR HB H 1 4.42 0.02 . 1 . . 96 . . 29 THR HB . 18590 1 92 . 1 . 1 30 30 LYS H H 1 8.14 0.02 . 1 . . 97 . . 30 LYS H . 18590 1 93 . 1 . 1 30 30 LYS HA H 1 4.60 0.02 . 1 . . 98 . . 30 LYS HA . 18590 1 94 . 1 . 1 30 30 LYS HB2 H 1 2.12 0.02 . 1 . . 99 . . 30 LYS HB2 . 18590 1 stop_ save_