################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52013 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Clovibactin_assigned_chem_shift_list _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 $chem_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 6 '2D 1H-15N HSQC' . . . 52013 1 7 '2D 1H-13C HSQC' . . . 52013 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 $software_1 . . 52013 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 1 1 PHE H H 1 8.21 0.00 . 1 . . . . . 1 PHE HT1 . 52013 1 2 . 1 . 1 1 1 PHE HA H 1 4.11 0.00 . 1 . . . . . 1 PHE HA . 52013 1 3 . 1 . 1 1 1 PHE HB2 H 1 3.01 0.00 . 1 . . . . . 1 PHE HB1 . 52013 1 4 . 1 . 1 1 1 PHE HB3 H 1 3.01 0.00 . 1 . . . . . 1 PHE HB2 . 52013 1 5 . 1 . 1 1 1 PHE HD1 H 1 7.27 0.00 . 1 . . . . . 1 PHE HD1 . 52013 1 6 . 1 . 1 1 1 PHE HD2 H 1 7.27 0.00 . 1 . . . . . 1 PHE HD2 . 52013 1 7 . 1 . 1 1 1 PHE HE1 H 1 7.33 0.00 . 1 . . . . . 1 PHE HE1 . 52013 1 8 . 1 . 1 1 1 PHE HE2 H 1 7.33 0.00 . 1 . . . . . 1 PHE HE2 . 52013 1 9 . 1 . 1 1 1 PHE HZ H 1 7.28 0.00 . 1 . . . . . 1 PHE HZ . 52013 1 10 . 1 . 1 1 1 PHE CA C 13 53.63 0.00 . 1 . . . . . 1 PHE CA . 52013 1 11 . 1 . 1 1 1 PHE CB C 13 37.52 0.00 . 1 . . . . . 1 PHE CB . 52013 1 12 . 1 . 1 1 1 PHE CG C 13 135.32 0.00 . 1 . . . . . 1 PHE CG . 52013 1 13 . 1 . 1 1 1 PHE CD1 C 13 129.94 0.00 . 1 . . . . . 1 PHE CD1 . 52013 1 14 . 1 . 1 1 1 PHE CD2 C 13 129.94 0.00 . 1 . . . . . 1 PHE CD2 . 52013 1 15 . 1 . 1 1 1 PHE CE1 C 13 128.98 0.00 . 1 . . . . . 1 PHE CE1 . 52013 1 16 . 1 . 1 1 1 PHE CE2 C 13 128.98 0.00 . 1 . . . . . 1 PHE CE2 . 52013 1 17 . 1 . 1 1 1 PHE CZ C 13 127.63 0.00 . 1 . . . . . 1 PHE CZ . 52013 1 18 . 1 . 1 1 1 PHE N N 15 39.20 0.00 . 1 . . . . . 1 PHE N . 52013 1 19 . 1 . 1 2 2 DLE HA H 1 4.30 0.00 . 1 . . . . . 2 DLE HA . 52013 1 20 . 1 . 1 2 2 DLE HB2 H 1 1.34 0.00 . 1 . . . . . 2 DLE HB1 . 52013 1 21 . 1 . 1 2 2 DLE HB3 H 1 1.52 0.00 . 1 . . . . . 2 DLE HB2 . 52013 1 22 . 1 . 1 2 2 DLE HG H 1 1.21 0.00 . 1 . . . . . 2 DLE HG . 52013 1 23 . 1 . 1 2 2 DLE HD11 H 1 0.75 0.00 . 1 . . . . . 2 DLE HD11 . 52013 1 24 . 1 . 1 2 2 DLE HD12 H 1 0.75 0.00 . 1 . . . . . 2 DLE HD12 . 52013 1 25 . 1 . 1 2 2 DLE HD13 H 1 0.75 0.00 . 1 . . . . . 2 DLE HD13 . 52013 1 26 . 1 . 1 2 2 DLE HD21 H 1 0.79 0.00 . 1 . . . . . 2 DLE HD21 . 52013 1 27 . 1 . 1 2 2 DLE HD22 H 1 0.79 0.00 . 1 . . . . . 2 DLE HD22 . 52013 1 28 . 1 . 1 2 2 DLE HD23 H 1 0.79 0.00 . 1 . . . . . 2 DLE HD23 . 52013 1 29 . 1 . 1 2 2 DLE HN H 1 8.62 0.00 . 1 . . . . . 2 DLE HN . 52013 1 30 . 1 . 1 2 2 DLE CA C 13 51.26 0.00 . 1 . . . . . 2 DLE CA . 52013 1 31 . 1 . 1 2 2 DLE CB C 13 41.43 0.00 . 1 . . . . . 2 DLE CB . 52013 1 32 . 1 . 1 2 2 DLE CG C 13 23.98 0.00 . 1 . . . . . 2 DLE CG . 52013 1 33 . 1 . 1 2 2 DLE CD1 C 13 21.78 0.00 . 1 . . . . . 2 DLE CD1 . 52013 1 34 . 1 . 1 2 2 DLE CD2 C 13 23.51 0.00 . 1 . . . . . 2 DLE CD2 . 52013 1 35 . 1 . 1 2 2 DLE N N 15 123.10 0.00 . 1 . . . . . 2 DLE N . 52013 1 36 . 1 . 1 3 3 DLY HA H 1 4.33 0.00 . 1 . . . . . 3 DLY HA . 52013 1 37 . 1 . 1 3 3 DLY HB2 H 1 1.53 0.00 . 1 . . . . . 3 DLY HB1 . 52013 1 38 . 1 . 1 3 3 DLY HB3 H 1 1.68 0.00 . 1 . . . . . 3 DLY HB2 . 52013 1 39 . 1 . 1 3 3 DLY HG2 H 1 1.28 0.00 . 1 . . . . . 3 DLY HG1 . 52013 1 40 . 1 . 1 3 3 DLY HG3 H 1 1.33 0.00 . 1 . . . . . 3 DLY HG2 . 52013 1 41 . 1 . 1 3 3 DLY HD2 H 1 1.52 0.00 . 1 . . . . . 3 DLY HD1 . 52013 1 42 . 1 . 1 3 3 DLY HD3 H 1 1.52 0.00 . 1 . . . . . 3 DLY HD2 . 52013 1 43 . 1 . 1 3 3 DLY HE2 H 1 2.74 0.00 . 1 . . . . . 3 DLY HE1 . 52013 1 44 . 1 . 1 3 3 DLY HE3 H 1 2.74 0.00 . 1 . . . . . 3 DLY HE2 . 52013 1 45 . 1 . 1 3 3 DLY HZ1 H 1 7.78 0.00 . 1 . . . . . 3 DLY HZ1 . 52013 1 46 . 1 . 1 3 3 DLY HZ2 H 1 7.78 0.00 . 1 . . . . . 3 DLY HZ2 . 52013 1 47 . 1 . 1 3 3 DLY HZ3 H 1 7.78 0.00 . 1 . . . . . 3 DLY HZ3 . 52013 1 48 . 1 . 1 3 3 DLY HN H 1 8.22 0.00 . 1 . . . . . 3 DLY HN . 52013 1 49 . 1 . 1 3 3 DLY CA C 13 52.54 0.00 . 1 . . . . . 3 DLY CA . 52013 1 50 . 1 . 1 3 3 DLY CB C 13 31.45 0.00 . 1 . . . . . 3 DLY CB . 52013 1 51 . 1 . 1 3 3 DLY CG C 13 22.57 0.00 . 1 . . . . . 3 DLY CG . 52013 1 52 . 1 . 1 3 3 DLY CD C 13 26.77 0.00 . 1 . . . . . 3 DLY CD . 52013 1 53 . 1 . 1 3 3 DLY CE C 13 38.97 0.00 . 1 . . . . . 3 DLY CE . 52013 1 54 . 1 . 1 3 3 DLY N N 15 118.0 0.00 . 1 . . . . . 3 DLY N . 52013 1 55 . 1 . 1 3 3 DLY NZ N 15 33.30 0.00 . 1 . . . . . 3 DLY NZ . 52013 1 56 . 1 . 1 4 4 SER HA H 1 4.41 0.00 . 1 . . . . . 4 SER HA . 52013 1 57 . 1 . 1 4 4 SER HB2 H 1 3.41 0.00 . 1 . . . . . 4 SER HB1 . 52013 1 58 . 1 . 1 4 4 SER HB3 H 1 3.59 0.00 . 1 . . . . . 4 SER HB2 . 52013 1 59 . 1 . 1 4 4 SER HN H 1 7.91 0.00 . 1 . . . . . 4 SER HN . 52013 1 60 . 1 . 1 4 4 SER CA C 13 56.14 0.00 . 1 . . . . . 4 SER CA . 52013 1 61 . 1 . 1 4 4 SER CB C 13 61.71 0.00 . 1 . . . . . 4 SER CB . 52013 1 62 . 1 . 1 4 4 SER N N 15 113.30 0.00 . 1 . . . . . 4 SER N . 52013 1 63 . 1 . 1 5 5 AHB HA H 1 5.03 0.00 . 1 . . . . . 5 AHB HA . 52013 1 64 . 1 . 1 5 5 AHB HB H 1 5.28 0.00 . 1 . . . . . 5 AHB HB1 . 52013 1 65 . 1 . 1 5 5 AHB HD21 H 1 7.4 0.00 . 1 . . . . . 5 AHB HD21 . 52013 1 66 . 1 . 1 5 5 AHB HD22 H 1 7.88 0.00 . 1 . . . . . 5 AHB HD22 . 52013 1 67 . 1 . 1 5 5 AHB HN H 1 8.1 0.00 . 1 . . . . . 5 AHB HN . 52013 1 68 . 1 . 1 5 5 AHB CA C 13 53.46 0.00 . 1 . . . . . 5 AHB CA . 52013 1 69 . 1 . 1 5 5 AHB CB C 13 73.74 0.00 . 1 . . . . . 5 AHB CB . 52013 1 70 . 1 . 1 5 5 AHB N N 15 109.6 0.00 . 1 . . . . . 5 AHB N . 52013 1 71 . 1 . 1 5 5 AHB ND2 N 15 106.1 0.00 . 1 . . . . . 5 AHB ND2 . 52013 1 72 . 1 . 1 6 6 ALA HA H 1 3.99 0.00 . 1 . . . . . 6 ALA HA . 52013 1 73 . 1 . 1 6 6 ALA HB1 H 1 1.34 0.00 . 1 . . . . . 6 ALA HB1 . 52013 1 74 . 1 . 1 6 6 ALA HB2 H 1 1.34 0.00 . 1 . . . . . 6 ALA HB2 . 52013 1 75 . 1 . 1 6 6 ALA HB3 H 1 1.34 0.00 . 1 . . . . . 6 ALA HB3 . 52013 1 76 . 1 . 1 6 6 ALA HN H 1 8.32 0.00 . 1 . . . . . 6 ALA HN . 52013 1 77 . 1 . 1 6 6 ALA CA C 13 52.31 0.00 . 1 . . . . . 6 ALA CA . 52013 1 78 . 1 . 1 6 6 ALA CB C 13 17.06 0.00 . 1 . . . . . 6 ALA CB . 52013 1 79 . 1 . 1 6 6 ALA N N 15 123.0 0.00 . 1 . . . . . 6 ALA N . 52013 1 80 . 1 . 1 7 7 LEU HA H 1 4.37 0.00 . 1 . . . . . 7 LEU HA . 52013 1 81 . 1 . 1 7 7 LEU HB2 H 1 1.51 0.00 . 1 . . . . . 7 LEU HB1 . 52013 1 82 . 1 . 1 7 7 LEU HB3 H 1 1.51 0.00 . 1 . . . . . 7 LEU HB2 . 52013 1 83 . 1 . 1 7 7 LEU HN H 1 7.62 0.00 . 1 . . . . . 7 LEU HN . 52013 1 84 . 1 . 1 7 7 LEU CA C 13 52.72 0.00 . 1 . . . . . 7 LEU CA . 52013 1 85 . 1 . 1 7 7 LEU CB C 13 41.89 0.00 . 1 . . . . . 7 LEU CB . 52013 1 86 . 1 . 1 7 7 LEU N N 15 110.0 0.00 . 1 . . . . . 7 LEU N . 52013 1 87 . 1 . 1 8 8 LEU HA H 1 4.35 0.00 . 1 . . . . . 8 LEU HA . 52013 1 88 . 1 . 1 8 8 LEU HB2 H 1 1.51 0.00 . 1 . . . . . 8 LEU HB1 . 52013 1 89 . 1 . 1 8 8 LEU HB3 H 1 1.66 0.00 . 1 . . . . . 8 LEU HB2 . 52013 1 90 . 1 . 1 8 8 LEU HN H 1 7.76 0.00 . 1 . . . . . 8 LEU HN . 52013 1 91 . 1 . 1 8 8 LEU CA C 13 50.96 0.00 . 1 . . . . . 8 LEU CA . 52013 1 92 . 1 . 1 8 8 LEU CB C 13 40.32 0.00 . 1 . . . . . 8 LEU CB . 52013 1 93 . 1 . 1 8 8 LEU N N 15 113.6 0.00 . 1 . . . . . 8 LEU N . 52013 1 stop_ save_