################################### # 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 51880 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPC membranes' _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 1 '2D PARIS CC' . . . 51880 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 $software_2 . . 51880 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 PHE C C 13 172.968 0.00 . 1 . . . . . 2 PHE C . 51880 1 2 . 1 . 1 2 2 PHE CA C 13 59.485 0.11 . 1 . . . . . 2 PHE CA . 51880 1 3 . 1 . 1 2 2 PHE CB C 13 36.424 0.12 . 1 . . . . . 2 PHE CB . 51880 1 4 . 1 . 1 3 3 GLY C C 13 175.605 0.00 . 1 . . . . . 3 GLY C . 51880 1 5 . 1 . 1 3 3 GLY CA C 13 44.400 0.00 . 1 . . . . . 3 GLY CA . 51880 1 6 . 1 . 1 4 4 CYS C C 13 173.677 0.01 . 1 . . . . . 4 CYS C . 51880 1 7 . 1 . 1 4 4 CYS CA C 13 52.565 0.06 . 1 . . . . . 4 CYS CA . 51880 1 8 . 1 . 1 4 4 CYS CB C 13 33.450 0.13 . 1 . . . . . 4 CYS CB . 51880 1 9 . 1 . 1 5 5 ASN C C 13 173.072 0.22 . 1 . . . . . 5 ASN C . 51880 1 10 . 1 . 1 5 5 ASN CA C 13 51.682 0.06 . 1 . . . . . 5 ASN CA . 51880 1 11 . 1 . 1 5 5 ASN CB C 13 39.577 0.14 . 1 . . . . . 5 ASN CB . 51880 1 12 . 1 . 1 5 5 ASN CG C 13 178.292 0.00 . 1 . . . . . 5 ASN CG . 51880 1 13 . 1 . 1 6 6 GLY C C 13 172.633 0.00 . 1 . . . . . 6 GLY C . 51880 1 14 . 1 . 1 6 6 GLY CA C 13 41.446 0.00 . 1 . . . . . 6 GLY CA . 51880 1 15 . 1 . 1 7 7 PRO C C 13 176.438 0.05 . 1 . . . . . 7 PRO C . 51880 1 16 . 1 . 1 7 7 PRO CA C 13 64.729 0.08 . 1 . . . . . 7 PRO CA . 51880 1 17 . 1 . 1 7 7 PRO CB C 13 31.164 0.13 . 1 . . . . . 7 PRO CB . 51880 1 18 . 1 . 1 7 7 PRO CG C 13 27.692 0.13 . 1 . . . . . 7 PRO CG . 51880 1 19 . 1 . 1 7 7 PRO CD C 13 48.109 0.15 . 1 . . . . . 7 PRO CD . 51880 1 20 . 1 . 1 8 8 TRP C C 13 174.729 0.00 . 1 . . . . . 8 TRP C . 51880 1 21 . 1 . 1 8 8 TRP CA C 13 56.486 0.06 . 1 . . . . . 8 TRP CA . 51880 1 22 . 1 . 1 8 8 TRP CB C 13 28.043 0.02 . 1 . . . . . 8 TRP CB . 51880 1 23 . 1 . 1 8 8 TRP CG C 13 108.148 0.00 . 1 . . . . . 8 TRP CG . 51880 1 24 . 1 . 1 9 9 ASP C C 13 171.523 0.03 . 1 . . . . . 9 ASP C . 51880 1 25 . 1 . 1 9 9 ASP CA C 13 53.985 0.07 . 1 . . . . . 9 ASP CA . 51880 1 26 . 1 . 1 9 9 ASP CB C 13 40.298 0.15 . 1 . . . . . 9 ASP CB . 51880 1 27 . 1 . 1 9 9 ASP CG C 13 181.483 0.00 . 1 . . . . . 9 ASP CG . 51880 1 28 . 1 . 1 10 10 GLU CA C 13 54.996 0.00 . 1 . . . . . 10 GLU CA . 51880 1 29 . 1 . 1 10 10 GLU CB C 13 27.868 0.00 . 1 . . . . . 10 GLU CB . 51880 1 30 . 1 . 1 11 11 ASP C C 13 175.067 0.02 . 1 . . . . . 11 ASP C . 51880 1 31 . 1 . 1 11 11 ASP CA C 13 50.749 0.17 . 1 . . . . . 11 ASP CA . 51880 1 32 . 1 . 1 11 11 ASP CB C 13 39.394 0.03 . 1 . . . . . 11 ASP CB . 51880 1 33 . 1 . 1 11 11 ASP CG C 13 181.870 0.03 . 1 . . . . . 11 ASP CG . 51880 1 34 . 1 . 1 12 12 ASP C C 13 177.774 0.00 . 1 . . . . . 12 ASP C . 51880 1 35 . 1 . 1 12 12 ASP CA C 13 57.751 0.07 . 1 . . . . . 12 ASP CA . 51880 1 36 . 1 . 1 12 12 ASP CB C 13 43.365 0.09 . 1 . . . . . 12 ASP CB . 51880 1 37 . 1 . 1 13 13 MET C C 13 177.785 0.04 . 1 . . . . . 13 MET C . 51880 1 38 . 1 . 1 13 13 MET CA C 13 56.356 0.08 . 1 . . . . . 13 MET CA . 51880 1 39 . 1 . 1 13 13 MET CB C 13 30.249 0.14 . 1 . . . . . 13 MET CB . 51880 1 40 . 1 . 1 13 13 MET CG C 13 32.020 0.16 . 1 . . . . . 13 MET CG . 51880 1 41 . 1 . 1 14 14 GLN C C 13 179.237 0.03 . 1 . . . . . 14 GLN C . 51880 1 42 . 1 . 1 14 14 GLN CA C 13 58.844 0.08 . 1 . . . . . 14 GLN CA . 51880 1 43 . 1 . 1 14 14 GLN CB C 13 28.054 0.10 . 1 . . . . . 14 GLN CB . 51880 1 44 . 1 . 1 14 14 GLN CG C 13 33.785 0.12 . 1 . . . . . 14 GLN CG . 51880 1 45 . 1 . 1 14 14 GLN CD C 13 179.946 0.05 . 1 . . . . . 14 GLN CD . 51880 1 46 . 1 . 1 15 15 CYS C C 13 175.139 0.50 . 1 . . . . . 15 CYS C . 51880 1 47 . 1 . 1 15 15 CYS CA C 13 58.553 0.04 . 1 . . . . . 15 CYS CA . 51880 1 48 . 1 . 1 15 15 CYS CB C 13 36.022 0.55 . 1 . . . . . 15 CYS CB . 51880 1 49 . 1 . 1 16 16 HIS C C 13 177.500 0.01 . 1 . . . . . 16 HIS C . 51880 1 50 . 1 . 1 16 16 HIS CA C 13 60.805 0.06 . 1 . . . . . 16 HIS CA . 51880 1 51 . 1 . 1 16 16 HIS CB C 13 31.728 0.12 . 1 . . . . . 16 HIS CB . 51880 1 52 . 1 . 1 16 16 HIS CG C 13 138.739 0.01 . 1 . . . . . 16 HIS CG . 51880 1 53 . 1 . 1 16 16 HIS CD2 C 13 117.593 0.00 . 1 . . . . . 16 HIS CD2 . 51880 1 54 . 1 . 1 16 16 HIS CE1 C 13 139.874 0.00 . 1 . . . . . 16 HIS CE1 . 51880 1 55 . 1 . 1 17 17 ASN C C 13 175.468 0.02 . 1 . . . . . 17 ASN C . 51880 1 56 . 1 . 1 17 17 ASN CA C 13 55.275 0.09 . 1 . . . . . 17 ASN CA . 51880 1 57 . 1 . 1 17 17 ASN CB C 13 37.628 0.12 . 1 . . . . . 17 ASN CB . 51880 1 58 . 1 . 1 17 17 ASN CG C 13 178.868 0.01 . 1 . . . . . 17 ASN CG . 51880 1 59 . 1 . 1 18 18 HIS C C 13 177.887 0.06 . 1 . . . . . 18 HIS C . 51880 1 60 . 1 . 1 18 18 HIS CA C 13 59.130 0.20 . 1 . . . . . 18 HIS CA . 51880 1 61 . 1 . 1 18 18 HIS CB C 13 29.860 0.24 . 1 . . . . . 18 HIS CB . 51880 1 62 . 1 . 1 18 18 HIS CD2 C 13 116.260 0.00 . 1 . . . . . 18 HIS CD2 . 51880 1 63 . 1 . 1 18 18 HIS CE1 C 13 135.257 0.00 . 1 . . . . . 18 HIS CE1 . 51880 1 64 . 1 . 1 19 19 CYS C C 13 175.448 0.19 . 1 . . . . . 19 CYS C . 51880 1 65 . 1 . 1 19 19 CYS CA C 13 58.678 0.08 . 1 . . . . . 19 CYS CA . 51880 1 66 . 1 . 1 19 19 CYS CB C 13 36.181 0.35 . 1 . . . . . 19 CYS CB . 51880 1 67 . 1 . 1 20 20 LYS C C 13 176.367 0.23 . 1 . . . . . 20 LYS C . 51880 1 68 . 1 . 1 20 20 LYS CA C 13 58.307 0.09 . 1 . . . . . 20 LYS CA . 51880 1 69 . 1 . 1 20 20 LYS CB C 13 31.865 0.27 . 1 . . . . . 20 LYS CB . 51880 1 70 . 1 . 1 20 20 LYS CG C 13 24.157 0.10 . 1 . . . . . 20 LYS CG . 51880 1 71 . 1 . 1 20 20 LYS CD C 13 29.722 0.12 . 1 . . . . . 20 LYS CD . 51880 1 72 . 1 . 1 20 20 LYS CE C 13 42.133 0.16 . 1 . . . . . 20 LYS CE . 51880 1 73 . 1 . 1 21 21 SER C C 13 173.338 0.01 . 1 . . . . . 21 SER C . 51880 1 74 . 1 . 1 21 21 SER CA C 13 59.642 0.08 . 1 . . . . . 21 SER CA . 51880 1 75 . 1 . 1 21 21 SER CB C 13 64.359 0.07 . 1 . . . . . 21 SER CB . 51880 1 76 . 1 . 1 22 22 ILE C C 13 177.515 0.02 . 1 . . . . . 22 ILE C . 51880 1 77 . 1 . 1 22 22 ILE CA C 13 61.048 0.10 . 1 . . . . . 22 ILE CA . 51880 1 78 . 1 . 1 22 22 ILE CB C 13 39.623 0.12 . 1 . . . . . 22 ILE CB . 51880 1 79 . 1 . 1 22 22 ILE CG1 C 13 27.021 0.18 . 1 . . . . . 22 ILE CG1 . 51880 1 80 . 1 . 1 22 22 ILE CG2 C 13 18.040 0.20 . 1 . . . . . 22 ILE CG2 . 51880 1 81 . 1 . 1 22 22 ILE CD1 C 13 14.594 0.19 . 1 . . . . . 22 ILE CD1 . 51880 1 82 . 1 . 1 23 23 LYS C C 13 176.600 0.01 . 1 . . . . . 23 LYS C . 51880 1 83 . 1 . 1 23 23 LYS CA C 13 58.859 0.11 . 1 . . . . . 23 LYS CA . 51880 1 84 . 1 . 1 23 23 LYS CB C 13 32.397 0.13 . 1 . . . . . 23 LYS CB . 51880 1 85 . 1 . 1 23 23 LYS CG C 13 24.724 0.28 . 1 . . . . . 23 LYS CG . 51880 1 86 . 1 . 1 23 23 LYS CD C 13 29.610 0.10 . 1 . . . . . 23 LYS CD . 51880 1 87 . 1 . 1 23 23 LYS CE C 13 42.234 0.05 . 1 . . . . . 23 LYS CE . 51880 1 88 . 1 . 1 24 24 GLY C C 13 173.850 0.53 . 1 . . . . . 24 GLY C . 51880 1 89 . 1 . 1 24 24 GLY CA C 13 44.240 0.00 . 1 . . . . . 24 GLY CA . 51880 1 90 . 1 . 1 25 25 TYR C C 13 174.383 0.04 . 1 . . . . . 25 TYR C . 51880 1 91 . 1 . 1 25 25 TYR CA C 13 58.407 0.24 . 1 . . . . . 25 TYR CA . 51880 1 92 . 1 . 1 25 25 TYR CB C 13 40.668 0.19 . 1 . . . . . 25 TYR CB . 51880 1 93 . 1 . 1 25 25 TYR CG C 13 128.292 0.00 . 1 . . . . . 25 TYR CG . 51880 1 94 . 1 . 1 25 25 TYR CD1 C 13 132.789 0.00 . 1 . . . . . 25 TYR CD1 . 51880 1 95 . 1 . 1 25 25 TYR CD2 C 13 134.051 0.00 . 1 . . . . . 25 TYR CD2 . 51880 1 96 . 1 . 1 25 25 TYR CE1 C 13 116.869 0.00 . 1 . . . . . 25 TYR CE1 . 51880 1 97 . 1 . 1 25 25 TYR CZ C 13 156.946 0.07 . 1 . . . . . 25 TYR CZ . 51880 1 98 . 1 . 1 26 26 LYS C C 13 174.334 0.92 . 1 . . . . . 26 LYS C . 51880 1 99 . 1 . 1 26 26 LYS CA C 13 54.557 0.18 . 1 . . . . . 26 LYS CA . 51880 1 100 . 1 . 1 26 26 LYS CB C 13 35.613 0.19 . 1 . . . . . 26 LYS CB . 51880 1 101 . 1 . 1 26 26 LYS CG C 13 23.670 0.16 . 1 . . . . . 26 LYS CG . 51880 1 102 . 1 . 1 26 26 LYS CD C 13 30.718 0.12 . 1 . . . . . 26 LYS CD . 51880 1 103 . 1 . 1 26 26 LYS CE C 13 43.376 0.13 . 1 . . . . . 26 LYS CE . 51880 1 104 . 1 . 1 27 27 GLY C C 13 170.120 0.00 . 1 . . . . . 27 GLY C . 51880 1 105 . 1 . 1 27 27 GLY CA C 13 46.338 0.00 . 1 . . . . . 27 GLY CA . 51880 1 106 . 1 . 1 28 28 GLY C C 13 171.282 0.00 . 1 . . . . . 28 GLY C . 51880 1 107 . 1 . 1 28 28 GLY CA C 13 47.135 0.00 . 1 . . . . . 28 GLY CA . 51880 1 108 . 1 . 1 29 29 TYR C C 13 173.304 0.01 . 1 . . . . . 29 TYR C . 51880 1 109 . 1 . 1 29 29 TYR CA C 13 56.486 0.08 . 1 . . . . . 29 TYR CA . 51880 1 110 . 1 . 1 29 29 TYR CB C 13 40.103 0.32 . 1 . . . . . 29 TYR CB . 51880 1 111 . 1 . 1 29 29 TYR CG C 13 129.130 0.00 . 1 . . . . . 29 TYR CG . 51880 1 112 . 1 . 1 29 29 TYR CD1 C 13 135.729 0.00 . 1 . . . . . 29 TYR CD1 . 51880 1 113 . 1 . 1 29 29 TYR CD2 C 13 137.121 0.00 . 1 . . . . . 29 TYR CD2 . 51880 1 114 . 1 . 1 29 29 TYR CE1 C 13 116.869 0.00 . 1 . . . . . 29 TYR CE1 . 51880 1 115 . 1 . 1 29 29 TYR CZ C 13 157.079 0.28 . 1 . . . . . 29 TYR CZ . 51880 1 116 . 1 . 1 30 30 CYS C C 13 174.654 0.01 . 1 . . . . . 30 CYS C . 51880 1 117 . 1 . 1 30 30 CYS CA C 13 52.724 0.06 . 1 . . . . . 30 CYS CA . 51880 1 118 . 1 . 1 30 30 CYS CB C 13 36.999 0.14 . 1 . . . . . 30 CYS CB . 51880 1 119 . 1 . 1 31 31 ALA C C 13 177.142 0.00 . 1 . . . . . 31 ALA C . 51880 1 120 . 1 . 1 31 31 ALA CA C 13 50.207 0.07 . 1 . . . . . 31 ALA CA . 51880 1 121 . 1 . 1 31 31 ALA CB C 13 23.563 0.17 . 1 . . . . . 31 ALA CB . 51880 1 122 . 1 . 1 32 32 LYS C C 13 175.507 0.25 . 1 . . . . . 32 LYS C . 51880 1 123 . 1 . 1 32 32 LYS CA C 13 56.430 0.12 . 1 . . . . . 32 LYS CA . 51880 1 124 . 1 . 1 32 32 LYS CB C 13 35.284 0.55 . 1 . . . . . 32 LYS CB . 51880 1 125 . 1 . 1 32 32 LYS CG C 13 25.419 0.03 . 1 . . . . . 32 LYS CG . 51880 1 126 . 1 . 1 32 32 LYS CD C 13 29.990 0.25 . 1 . . . . . 32 LYS CD . 51880 1 127 . 1 . 1 33 33 GLY C C 13 171.755 0.00 . 1 . . . . . 33 GLY C . 51880 1 128 . 1 . 1 33 33 GLY CA C 13 46.372 0.00 . 1 . . . . . 33 GLY CA . 51880 1 129 . 1 . 1 34 34 GLY CA C 13 43.749 0.00 . 1 . . . . . 34 GLY CA . 51880 1 130 . 1 . 1 35 35 PHE C C 13 175.173 0.24 . 1 . . . . . 35 PHE C . 51880 1 131 . 1 . 1 35 35 PHE CA C 13 60.701 0.42 . 1 . . . . . 35 PHE CA . 51880 1 132 . 1 . 1 35 35 PHE CB C 13 41.771 0.07 . 1 . . . . . 35 PHE CB . 51880 1 133 . 1 . 1 36 36 VAL C C 13 175.413 0.00 . 1 . . . . . 36 VAL C . 51880 1 134 . 1 . 1 36 36 VAL CA C 13 60.149 0.07 . 1 . . . . . 36 VAL CA . 51880 1 135 . 1 . 1 36 36 VAL CB C 13 35.797 0.17 . 1 . . . . . 36 VAL CB . 51880 1 136 . 1 . 1 36 36 VAL CG1 C 13 22.024 0.24 . 1 . . . . . 36 VAL CG1 . 51880 1 137 . 1 . 1 36 36 VAL CG2 C 13 20.397 0.15 . 1 . . . . . 36 VAL CG2 . 51880 1 138 . 1 . 1 37 37 CYS C C 13 171.310 0.01 . 1 . . . . . 37 CYS C . 51880 1 139 . 1 . 1 37 37 CYS CA C 13 55.482 0.09 . 1 . . . . . 37 CYS CA . 51880 1 140 . 1 . 1 37 37 CYS CB C 13 35.278 0.14 . 1 . . . . . 37 CYS CB . 51880 1 141 . 1 . 1 38 38 LYS C C 13 173.409 0.01 . 1 . . . . . 38 LYS C . 51880 1 142 . 1 . 1 38 38 LYS CA C 13 54.993 0.08 . 1 . . . . . 38 LYS CA . 51880 1 143 . 1 . 1 38 38 LYS CB C 13 35.679 0.15 . 1 . . . . . 38 LYS CB . 51880 1 144 . 1 . 1 38 38 LYS CG C 13 25.610 0.14 . 1 . . . . . 38 LYS CG . 51880 1 145 . 1 . 1 38 38 LYS CD C 13 29.935 0.17 . 1 . . . . . 38 LYS CD . 51880 1 146 . 1 . 1 38 38 LYS CE C 13 42.810 0.13 . 1 . . . . . 38 LYS CE . 51880 1 147 . 1 . 1 39 39 CYS C C 13 174.803 0.45 . 1 . . . . . 39 CYS C . 51880 1 148 . 1 . 1 39 39 CYS CA C 13 50.494 0.11 . 1 . . . . . 39 CYS CA . 51880 1 149 . 1 . 1 39 39 CYS CB C 13 35.887 0.09 . 1 . . . . . 39 CYS CB . 51880 1 150 . 1 . 1 40 40 TYR C C 13 177.974 0.03 . 1 . . . . . 40 TYR C . 51880 1 151 . 1 . 1 40 40 TYR CA C 13 58.907 0.14 . 1 . . . . . 40 TYR CA . 51880 1 152 . 1 . 1 40 40 TYR CB C 13 40.742 0.10 . 1 . . . . . 40 TYR CB . 51880 1 153 . 1 . 1 40 40 TYR CD1 C 13 132.789 0.00 . 1 . . . . . 40 TYR CD1 . 51880 1 154 . 1 . 1 40 40 TYR CD2 C 13 134.051 0.00 . 1 . . . . . 40 TYR CD2 . 51880 1 155 . 1 . 1 40 40 TYR CZ C 13 159.277 0.01 . 1 . . . . . 40 TYR CZ . 51880 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPC membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D (H)NH' . . . 51880 2 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 $software_2 . . 51880 2 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 PHE H H 1 7.720 0.00 . 1 . . . . . 2 PHE H . 51880 2 2 . 1 . 1 2 2 PHE N N 15 123.091 0.00 . 1 . . . . . 2 PHE N . 51880 2 3 . 1 . 1 3 3 GLY H H 1 8.347 0.00 . 1 . . . . . 3 GLY H . 51880 2 4 . 1 . 1 3 3 GLY N N 15 101.321 0.00 . 1 . . . . . 3 GLY N . 51880 2 5 . 1 . 1 4 4 CYS H H 1 8.136 0.00 . 1 . . . . . 4 CYS H . 51880 2 6 . 1 . 1 4 4 CYS N N 15 125.196 0.00 . 1 . . . . . 4 CYS N . 51880 2 7 . 1 . 1 5 5 ASN H H 1 8.137 0.00 . 1 . . . . . 5 ASN H . 51880 2 8 . 1 . 1 5 5 ASN N N 15 123.370 0.00 . 1 . . . . . 5 ASN N . 51880 2 9 . 1 . 1 6 6 GLY H H 1 6.993 0.00 . 1 . . . . . 6 GLY H . 51880 2 10 . 1 . 1 6 6 GLY N N 15 107.189 0.00 . 1 . . . . . 6 GLY N . 51880 2 11 . 1 . 1 8 8 TRP H H 1 6.045 0.00 . 1 . . . . . 8 TRP H . 51880 2 12 . 1 . 1 8 8 TRP HE1 H 1 11.121 0.00 . 1 . . . . . 8 TRP HE1 . 51880 2 13 . 1 . 1 8 8 TRP N N 15 111.822 0.00 . 1 . . . . . 8 TRP N . 51880 2 14 . 1 . 1 8 8 TRP NE1 N 15 136.163 0.00 . 1 . . . . . 8 TRP NE1 . 51880 2 15 . 1 . 1 9 9 ASP H H 1 7.435 0.00 . 1 . . . . . 9 ASP H . 51880 2 16 . 1 . 1 9 9 ASP N N 15 125.374 0.00 . 1 . . . . . 9 ASP N . 51880 2 17 . 1 . 1 10 10 GLU H H 1 8.581 0.00 . 1 . . . . . 10 GLU H . 51880 2 18 . 1 . 1 10 10 GLU N N 15 125.337 0.00 . 1 . . . . . 10 GLU N . 51880 2 19 . 1 . 1 11 11 ASP H H 1 8.334 0.00 . 1 . . . . . 11 ASP H . 51880 2 20 . 1 . 1 11 11 ASP N N 15 127.817 0.00 . 1 . . . . . 11 ASP N . 51880 2 21 . 1 . 1 12 12 ASP H H 1 7.391 0.00 . 1 . . . . . 12 ASP H . 51880 2 22 . 1 . 1 12 12 ASP N N 15 121.295 0.00 . 1 . . . . . 12 ASP N . 51880 2 23 . 1 . 1 13 13 MET H H 1 8.383 0.00 . 1 . . . . . 13 MET H . 51880 2 24 . 1 . 1 13 13 MET N N 15 117.105 0.00 . 1 . . . . . 13 MET N . 51880 2 25 . 1 . 1 14 14 GLN H H 1 7.720 0.00 . 1 . . . . . 14 GLN H . 51880 2 26 . 1 . 1 14 14 GLN N N 15 123.091 0.00 . 1 . . . . . 14 GLN N . 51880 2 27 . 1 . 1 15 15 CYS H H 1 7.273 0.00 . 1 . . . . . 15 CYS H . 51880 2 28 . 1 . 1 15 15 CYS N N 15 122.072 0.00 . 1 . . . . . 15 CYS N . 51880 2 29 . 1 . 1 16 16 HIS H H 1 9.368 0.00 . 1 . . . . . 16 HIS H . 51880 2 30 . 1 . 1 16 16 HIS HE2 H 1 12.024 0.00 . 1 . . . . . 16 HIS HE2 . 51880 2 31 . 1 . 1 16 16 HIS N N 15 123.062 0.00 . 1 . . . . . 16 HIS N . 51880 2 32 . 1 . 1 16 16 HIS NE2 N 15 165.209 0.00 . 1 . . . . . 16 HIS NE2 . 51880 2 33 . 1 . 1 17 17 ASN H H 1 8.863 0.00 . 1 . . . . . 17 ASN H . 51880 2 34 . 1 . 1 17 17 ASN N N 15 116.312 0.00 . 1 . . . . . 17 ASN N . 51880 2 35 . 1 . 1 18 18 HIS H H 1 8.014 0.00 . 1 . . . . . 18 HIS H . 51880 2 36 . 1 . 1 18 18 HIS HE2 H 1 10.881 0.00 . 1 . . . . . 18 HIS HE2 . 51880 2 37 . 1 . 1 18 18 HIS N N 15 123.315 0.00 . 1 . . . . . 18 HIS N . 51880 2 38 . 1 . 1 18 18 HIS NE2 N 15 166.813 0.00 . 1 . . . . . 18 HIS NE2 . 51880 2 39 . 1 . 1 19 19 CYS H H 1 9.000 0.00 . 1 . . . . . 19 CYS H . 51880 2 40 . 1 . 1 19 19 CYS N N 15 122.373 0.00 . 1 . . . . . 19 CYS N . 51880 2 41 . 1 . 1 20 20 LYS H H 1 8.095 0.00 . 1 . . . . . 20 LYS H . 51880 2 42 . 1 . 1 20 20 LYS N N 15 114.944 0.00 . 1 . . . . . 20 LYS N . 51880 2 43 . 1 . 1 21 21 SER H H 1 7.633 0.00 . 1 . . . . . 21 SER H . 51880 2 44 . 1 . 1 21 21 SER N N 15 117.173 0.00 . 1 . . . . . 21 SER N . 51880 2 45 . 1 . 1 22 22 ILE H H 1 7.853 0.00 . 1 . . . . . 22 ILE H . 51880 2 46 . 1 . 1 22 22 ILE N N 15 128.491 0.00 . 1 . . . . . 22 ILE N . 51880 2 47 . 1 . 1 23 23 LYS H H 1 8.855 0.00 . 1 . . . . . 23 LYS H . 51880 2 48 . 1 . 1 23 23 LYS N N 15 130.990 0.00 . 1 . . . . . 23 LYS N . 51880 2 49 . 1 . 1 24 24 GLY H H 1 8.863 0.00 . 1 . . . . . 24 GLY H . 51880 2 50 . 1 . 1 24 24 GLY N N 15 116.312 0.00 . 1 . . . . . 24 GLY N . 51880 2 51 . 1 . 1 25 25 TYR H H 1 8.305 0.00 . 1 . . . . . 25 TYR H . 51880 2 52 . 1 . 1 25 25 TYR N N 15 121.380 0.00 . 1 . . . . . 25 TYR N . 51880 2 53 . 1 . 1 26 26 LYS H H 1 11.129 0.00 . 1 . . . . . 26 LYS H . 51880 2 54 . 1 . 1 26 26 LYS N N 15 120.994 0.00 . 1 . . . . . 26 LYS N . 51880 2 55 . 1 . 1 27 27 GLY H H 1 7.703 0.00 . 1 . . . . . 27 GLY H . 51880 2 56 . 1 . 1 27 27 GLY N N 15 110.303 0.00 . 1 . . . . . 27 GLY N . 51880 2 57 . 1 . 1 28 28 GLY H H 1 10.190 0.00 . 1 . . . . . 28 GLY H . 51880 2 58 . 1 . 1 28 28 GLY N N 15 110.149 0.00 . 1 . . . . . 28 GLY N . 51880 2 59 . 1 . 1 29 29 TYR H H 1 8.824 0.00 . 1 . . . . . 29 TYR H . 51880 2 60 . 1 . 1 29 29 TYR N N 15 114.543 0.00 . 1 . . . . . 29 TYR N . 51880 2 61 . 1 . 1 30 30 CYS H H 1 10.069 0.00 . 1 . . . . . 30 CYS H . 51880 2 62 . 1 . 1 30 30 CYS N N 15 118.650 0.00 . 1 . . . . . 30 CYS N . 51880 2 63 . 1 . 1 31 31 ALA H H 1 10.413 0.00 . 1 . . . . . 31 ALA H . 51880 2 64 . 1 . 1 31 31 ALA N N 15 131.313 0.00 . 1 . . . . . 31 ALA N . 51880 2 65 . 1 . 1 32 32 LYS H H 1 9.413 0.00 . 1 . . . . . 32 LYS H . 51880 2 66 . 1 . 1 32 32 LYS N N 15 118.859 0.00 . 1 . . . . . 32 LYS N . 51880 2 67 . 1 . 1 33 33 GLY H H 1 8.869 0.00 . 1 . . . . . 33 GLY H . 51880 2 68 . 1 . 1 33 33 GLY N N 15 107.351 0.00 . 1 . . . . . 33 GLY N . 51880 2 69 . 1 . 1 34 34 GLY H H 1 7.270 0.00 . 1 . . . . . 34 GLY H . 51880 2 70 . 1 . 1 34 34 GLY N N 15 102.113 0.00 . 1 . . . . . 34 GLY N . 51880 2 71 . 1 . 1 35 35 PHE H H 1 7.318 0.00 . 1 . . . . . 35 PHE H . 51880 2 72 . 1 . 1 35 35 PHE N N 15 118.791 0.00 . 1 . . . . . 35 PHE N . 51880 2 73 . 1 . 1 36 36 VAL H H 1 8.063 0.00 . 1 . . . . . 36 VAL H . 51880 2 74 . 1 . 1 36 36 VAL N N 15 117.955 0.00 . 1 . . . . . 36 VAL N . 51880 2 75 . 1 . 1 37 37 CYS H H 1 10.351 0.00 . 1 . . . . . 37 CYS H . 51880 2 76 . 1 . 1 37 37 CYS N N 15 130.471 0.00 . 1 . . . . . 37 CYS N . 51880 2 77 . 1 . 1 38 38 LYS H H 1 9.265 0.00 . 1 . . . . . 38 LYS H . 51880 2 78 . 1 . 1 38 38 LYS N N 15 135.944 0.00 . 1 . . . . . 38 LYS N . 51880 2 79 . 1 . 1 39 39 CYS H H 1 7.859 0.00 . 1 . . . . . 39 CYS H . 51880 2 80 . 1 . 1 39 39 CYS N N 15 120.928 0.00 . 1 . . . . . 39 CYS N . 51880 2 81 . 1 . 1 40 40 TYR H H 1 8.918 0.00 . 1 . . . . . 40 TYR H . 51880 2 82 . 1 . 1 40 40 TYR N N 15 127.837 0.00 . 1 . . . . . 40 TYR N . 51880 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPG membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 (H)NH' . . . 51880 3 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 $software_2 . . 51880 3 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 PHE H H 1 7.721 0.00 . 1 . . . . . 2 PHE H . 51880 3 2 . 1 . 1 2 2 PHE N N 15 123.039 0.00 . 1 . . . . . 2 PHE N . 51880 3 3 . 1 . 1 3 3 GLY H H 1 8.398 0.00 . 1 . . . . . 3 GLY H . 51880 3 4 . 1 . 1 3 3 GLY N N 15 101.704 0.00 . 1 . . . . . 3 GLY N . 51880 3 5 . 1 . 1 4 4 CYS H H 1 8.105 0.00 . 1 . . . . . 4 CYS H . 51880 3 6 . 1 . 1 4 4 CYS N N 15 124.757 0.00 . 1 . . . . . 4 CYS N . 51880 3 7 . 1 . 1 5 5 ASN H H 1 8.179 0.00 . 1 . . . . . 5 ASN H . 51880 3 8 . 1 . 1 5 5 ASN N N 15 123.395 0.00 . 1 . . . . . 5 ASN N . 51880 3 9 . 1 . 1 6 6 GLY H H 1 6.932 0.00 . 1 . . . . . 6 GLY H . 51880 3 10 . 1 . 1 6 6 GLY N N 15 107.134 0.00 . 1 . . . . . 6 GLY N . 51880 3 11 . 1 . 1 8 8 TRP H H 1 6.165 0.00 . 1 . . . . . 8 TRP H . 51880 3 12 . 1 . 1 8 8 TRP HE1 H 1 10.881 0.00 . 1 . . . . . 8 TRP HE1 . 51880 3 13 . 1 . 1 8 8 TRP N N 15 112.962 0.00 . 1 . . . . . 8 TRP N . 51880 3 14 . 1 . 1 8 8 TRP NE1 N 15 135.9 0.00 . 1 . . . . . 8 TRP NE1 . 51880 3 15 . 1 . 1 9 9 ASP H H 1 7.428 0.00 . 1 . . . . . 9 ASP H . 51880 3 16 . 1 . 1 9 9 ASP N N 15 125.495 0.00 . 1 . . . . . 9 ASP N . 51880 3 17 . 1 . 1 10 10 GLU H H 1 8.493 0.00 . 1 . . . . . 10 GLU H . 51880 3 18 . 1 . 1 10 10 GLU N N 15 125.565 0.00 . 1 . . . . . 10 GLU N . 51880 3 19 . 1 . 1 11 11 ASP H H 1 8.314 0.00 . 1 . . . . . 11 ASP H . 51880 3 20 . 1 . 1 11 11 ASP N N 15 127.900 0.00 . 1 . . . . . 11 ASP N . 51880 3 21 . 1 . 1 12 12 ASP H H 1 7.351 0.00 . 1 . . . . . 12 ASP H . 51880 3 22 . 1 . 1 12 12 ASP N N 15 121.678 0.00 . 1 . . . . . 12 ASP N . 51880 3 23 . 1 . 1 13 13 MET H H 1 8.448 0.00 . 1 . . . . . 13 MET H . 51880 3 24 . 1 . 1 13 13 MET N N 15 117.232 0.00 . 1 . . . . . 13 MET N . 51880 3 25 . 1 . 1 14 14 GLN H H 1 7.743 0.00 . 1 . . . . . 14 GLN H . 51880 3 26 . 1 . 1 14 14 GLN N N 15 123.314 0.00 . 1 . . . . . 14 GLN N . 51880 3 27 . 1 . 1 15 15 CYS H H 1 7.190 0.00 . 1 . . . . . 15 CYS H . 51880 3 28 . 1 . 1 15 15 CYS N N 15 122.248 0.00 . 1 . . . . . 15 CYS N . 51880 3 29 . 1 . 1 16 16 HIS H H 1 9.463 0.00 . 1 . . . . . 16 HIS H . 51880 3 30 . 1 . 1 16 16 HIS HE2 H 1 12.001 0.00 . 1 . . . . . 16 HIS HE2 . 51880 3 31 . 1 . 1 16 16 HIS N N 15 123.095 0.00 . 1 . . . . . 16 HIS N . 51880 3 32 . 1 . 1 16 16 HIS NE2 N 15 167.241 0.00 . 1 . . . . . 16 HIS NE2 . 51880 3 33 . 1 . 1 17 17 ASN H H 1 8.980 0.00 . 1 . . . . . 17 ASN H . 51880 3 34 . 1 . 1 17 17 ASN N N 15 117.048 0.00 . 1 . . . . . 17 ASN N . 51880 3 35 . 1 . 1 18 18 HIS H H 1 7.983 0.00 . 1 . . . . . 18 HIS H . 51880 3 36 . 1 . 1 18 18 HIS HE2 H 1 10.677 0.00 . 1 . . . . . 18 HIS HE2 . 51880 3 37 . 1 . 1 18 18 HIS N N 15 123.010 0.00 . 1 . . . . . 18 HIS N . 51880 3 38 . 1 . 1 18 18 HIS NE2 N 15 169.744 0.00 . 1 . . . . . 18 HIS NE2 . 51880 3 39 . 1 . 1 19 19 CYS H H 1 8.972 0.00 . 1 . . . . . 19 CYS H . 51880 3 40 . 1 . 1 19 19 CYS N N 15 122.475 0.00 . 1 . . . . . 19 CYS N . 51880 3 41 . 1 . 1 20 20 LYS H H 1 8.229 0.00 . 1 . . . . . 20 LYS H . 51880 3 42 . 1 . 1 20 20 LYS N N 15 115.827 0.00 . 1 . . . . . 20 LYS N . 51880 3 43 . 1 . 1 21 21 SER H H 1 7.508 0.00 . 1 . . . . . 21 SER H . 51880 3 44 . 1 . 1 21 21 SER N N 15 117.166 0.00 . 1 . . . . . 21 SER N . 51880 3 45 . 1 . 1 22 22 ILE H H 1 7.858 0.00 . 1 . . . . . 22 ILE H . 51880 3 46 . 1 . 1 22 22 ILE N N 15 128.618 0.00 . 1 . . . . . 22 ILE N . 51880 3 47 . 1 . 1 23 23 LYS H H 1 8.995 0.00 . 1 . . . . . 23 LYS H . 51880 3 48 . 1 . 1 23 23 LYS N N 15 132.649 0.00 . 1 . . . . . 23 LYS N . 51880 3 49 . 1 . 1 24 24 GLY H H 1 8.934 0.00 . 1 . . . . . 24 GLY H . 51880 3 50 . 1 . 1 24 24 GLY N N 15 116.327 0.00 . 1 . . . . . 24 GLY N . 51880 3 51 . 1 . 1 25 25 TYR H H 1 8.188 0.00 . 1 . . . . . 25 TYR H . 51880 3 52 . 1 . 1 25 25 TYR N N 15 121.271 0.00 . 1 . . . . . 25 TYR N . 51880 3 53 . 1 . 1 26 26 LYS H H 1 11.041 0.00 . 1 . . . . . 26 LYS H . 51880 3 54 . 1 . 1 26 26 LYS N N 15 121.014 0.00 . 1 . . . . . 26 LYS N . 51880 3 55 . 1 . 1 27 27 GLY H H 1 7.664 0.00 . 1 . . . . . 27 GLY H . 51880 3 56 . 1 . 1 27 27 GLY N N 15 110.612 0.00 . 1 . . . . . 27 GLY N . 51880 3 57 . 1 . 1 28 28 GLY H H 1 10.037 0.00 . 1 . . . . . 28 GLY H . 51880 3 58 . 1 . 1 28 28 GLY N N 15 110.279 0.00 . 1 . . . . . 28 GLY N . 51880 3 59 . 1 . 1 29 29 TYR H H 1 8.785 0.00 . 1 . . . . . 29 TYR H . 51880 3 60 . 1 . 1 29 29 TYR N N 15 114.723 0.00 . 1 . . . . . 29 TYR N . 51880 3 61 . 1 . 1 30 30 CYS H H 1 10.015 0.00 . 1 . . . . . 30 CYS H . 51880 3 62 . 1 . 1 30 30 CYS N N 15 118.781 0.00 . 1 . . . . . 30 CYS N . 51880 3 63 . 1 . 1 31 31 ALA H H 1 10.412 0.00 . 1 . . . . . 31 ALA H . 51880 3 64 . 1 . 1 31 31 ALA N N 15 132.983 0.00 . 1 . . . . . 31 ALA N . 51880 3 65 . 1 . 1 32 32 LYS H H 1 9.522 0.00 . 1 . . . . . 32 LYS H . 51880 3 66 . 1 . 1 32 32 LYS N N 15 119.965 0.00 . 1 . . . . . 32 LYS N . 51880 3 67 . 1 . 1 33 33 GLY H H 1 8.889 0.00 . 1 . . . . . 33 GLY H . 51880 3 68 . 1 . 1 33 33 GLY N N 15 107.089 0.00 . 1 . . . . . 33 GLY N . 51880 3 69 . 1 . 1 34 34 GLY H H 1 7.198 0.00 . 1 . . . . . 34 GLY H . 51880 3 70 . 1 . 1 34 34 GLY N N 15 102.131 0.00 . 1 . . . . . 34 GLY N . 51880 3 71 . 1 . 1 35 35 PHE H H 1 7.291 0.00 . 1 . . . . . 35 PHE H . 51880 3 72 . 1 . 1 35 35 PHE N N 15 119.187 0.00 . 1 . . . . . 35 PHE N . 51880 3 73 . 1 . 1 36 36 VAL H H 1 8.111 0.00 . 1 . . . . . 36 VAL H . 51880 3 74 . 1 . 1 36 36 VAL N N 15 118.124 0.00 . 1 . . . . . 36 VAL N . 51880 3 75 . 1 . 1 37 37 CYS H H 1 10.32 0.00 . 1 . . . . . 37 CYS H . 51880 3 76 . 1 . 1 37 37 CYS N N 15 130.6 0.00 . 1 . . . . . 37 CYS N . 51880 3 77 . 1 . 1 38 38 LYS H H 1 9.150 0.00 . 1 . . . . . 38 LYS H . 51880 3 78 . 1 . 1 38 38 LYS N N 15 135.983 0.00 . 1 . . . . . 38 LYS N . 51880 3 79 . 1 . 1 39 39 CYS H H 1 7.805 0.00 . 1 . . . . . 39 CYS H . 51880 3 80 . 1 . 1 39 39 CYS N N 15 120.960 0.00 . 1 . . . . . 39 CYS N . 51880 3 81 . 1 . 1 40 40 TYR H H 1 8.923 0.00 . 1 . . . . . 40 TYR H . 51880 3 82 . 1 . 1 40 40 TYR N N 15 128.082 0.00 . 1 . . . . . 40 TYR N . 51880 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPG membranes with calcium' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D (H)NH' . . . 51880 4 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 $software_2 . . 51880 4 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 PHE H H 1 7.792 0.00 . 1 . . . . . 2 PHE H . 51880 4 2 . 1 . 1 2 2 PHE N N 15 123.039 0.00 . 1 . . . . . 2 PHE N . 51880 4 3 . 1 . 1 3 3 GLY H H 1 8.441 0.00 . 1 . . . . . 3 GLY H . 51880 4 4 . 1 . 1 3 3 GLY N N 15 101.473 0.00 . 1 . . . . . 3 GLY N . 51880 4 5 . 1 . 1 4 4 CYS H H 1 8.234 0.00 . 1 . . . . . 4 CYS H . 51880 4 6 . 1 . 1 4 4 CYS N N 15 123.908 0.00 . 1 . . . . . 4 CYS N . 51880 4 7 . 1 . 1 5 5 ASN H H 1 7.969 0.00 . 1 . . . . . 5 ASN H . 51880 4 8 . 1 . 1 5 5 ASN N N 15 123.207 0.00 . 1 . . . . . 5 ASN N . 51880 4 9 . 1 . 1 6 6 GLY H H 1 6.938 0.00 . 1 . . . . . 6 GLY H . 51880 4 10 . 1 . 1 6 6 GLY N N 15 106.269 0.00 . 1 . . . . . 6 GLY N . 51880 4 11 . 1 . 1 8 8 TRP H H 1 6.273 0.00 . 1 . . . . . 8 TRP H . 51880 4 12 . 1 . 1 8 8 TRP HE1 H 1 10.897 0.00 . 1 . . . . . 8 TRP HE1 . 51880 4 13 . 1 . 1 8 8 TRP N N 15 112.271 0.00 . 1 . . . . . 8 TRP N . 51880 4 14 . 1 . 1 8 8 TRP NE1 N 15 135.162 0.00 . 1 . . . . . 8 TRP NE1 . 51880 4 15 . 1 . 1 9 9 ASP H H 1 7.609 0.00 . 1 . . . . . 9 ASP H . 51880 4 16 . 1 . 1 9 9 ASP N N 15 124.930 0.00 . 1 . . . . . 9 ASP N . 51880 4 17 . 1 . 1 10 10 GLU H H 1 8.609 0.00 . 1 . . . . . 10 GLU H . 51880 4 18 . 1 . 1 10 10 GLU N N 15 124.365 0.00 . 1 . . . . . 10 GLU N . 51880 4 19 . 1 . 1 11 11 ASP H H 1 8.405 0.00 . 1 . . . . . 11 ASP H . 51880 4 20 . 1 . 1 11 11 ASP N N 15 127.902 0.00 . 1 . . . . . 11 ASP N . 51880 4 21 . 1 . 1 12 12 ASP H H 1 7.231 0.00 . 1 . . . . . 12 ASP H . 51880 4 22 . 1 . 1 12 12 ASP N N 15 119.570 0.00 . 1 . . . . . 12 ASP N . 51880 4 23 . 1 . 1 13 13 MET H H 1 8.451 0.00 . 1 . . . . . 13 MET H . 51880 4 24 . 1 . 1 13 13 MET N N 15 117.203 0.00 . 1 . . . . . 13 MET N . 51880 4 25 . 1 . 1 14 14 GLN H H 1 7.859 0.00 . 1 . . . . . 14 GLN H . 51880 4 26 . 1 . 1 14 14 GLN N N 15 123.096 0.00 . 1 . . . . . 14 GLN N . 51880 4 27 . 1 . 1 15 15 CYS H H 1 7.380 0.00 . 1 . . . . . 15 CYS H . 51880 4 28 . 1 . 1 15 15 CYS N N 15 121.130 0.00 . 1 . . . . . 15 CYS N . 51880 4 29 . 1 . 1 16 16 HIS H H 1 9.681 0.00 . 1 . . . . . 16 HIS H . 51880 4 30 . 1 . 1 16 16 HIS HE2 H 1 12.228 0.00 . 1 . . . . . 16 HIS HE2 . 51880 4 31 . 1 . 1 16 16 HIS N N 15 122.637 0.00 . 1 . . . . . 16 HIS N . 51880 4 32 . 1 . 1 16 16 HIS NE2 N 15 163.343 0.00 . 1 . . . . . 16 HIS NE2 . 51880 4 33 . 1 . 1 17 17 ASN H H 1 9.024 0.00 . 1 . . . . . 17 ASN H . 51880 4 34 . 1 . 1 17 17 ASN N N 15 116.977 0.00 . 1 . . . . . 17 ASN N . 51880 4 35 . 1 . 1 18 18 HIS H H 1 8.087 0.00 . 1 . . . . . 18 HIS H . 51880 4 36 . 1 . 1 18 18 HIS HE2 H 1 10.715 0.00 . 1 . . . . . 18 HIS HE2 . 51880 4 37 . 1 . 1 18 18 HIS N N 15 121.918 0.00 . 1 . . . . . 18 HIS N . 51880 4 38 . 1 . 1 18 18 HIS NE2 N 15 169.523 0.00 . 1 . . . . . 18 HIS NE2 . 51880 4 39 . 1 . 1 19 19 CYS H H 1 8.973 0.00 . 1 . . . . . 19 CYS H . 51880 4 40 . 1 . 1 19 19 CYS N N 15 121.287 0.00 . 1 . . . . . 19 CYS N . 51880 4 41 . 1 . 1 20 20 LYS H H 1 8.499 0.00 . 1 . . . . . 20 LYS H . 51880 4 42 . 1 . 1 20 20 LYS N N 15 116.144 0.00 . 1 . . . . . 20 LYS N . 51880 4 43 . 1 . 1 21 21 SER H H 1 7.470 0.00 . 1 . . . . . 21 SER H . 51880 4 44 . 1 . 1 21 21 SER N N 15 116.267 0.00 . 1 . . . . . 21 SER N . 51880 4 45 . 1 . 1 22 22 ILE H H 1 7.917 0.00 . 1 . . . . . 22 ILE H . 51880 4 46 . 1 . 1 22 22 ILE N N 15 127.533 0.00 . 1 . . . . . 22 ILE N . 51880 4 47 . 1 . 1 23 23 LYS H H 1 8.953 0.00 . 1 . . . . . 23 LYS H . 51880 4 48 . 1 . 1 23 23 LYS N N 15 132.698 0.00 . 1 . . . . . 23 LYS N . 51880 4 49 . 1 . 1 24 24 GLY H H 1 9.016 0.00 . 1 . . . . . 24 GLY H . 51880 4 50 . 1 . 1 24 24 GLY N N 15 116.175 0.00 . 1 . . . . . 24 GLY N . 51880 4 51 . 1 . 1 25 25 TYR H H 1 8.170 0.00 . 1 . . . . . 25 TYR H . 51880 4 52 . 1 . 1 25 25 TYR N N 15 120.274 0.00 . 1 . . . . . 25 TYR N . 51880 4 53 . 1 . 1 26 26 LYS H H 1 11.013 0.00 . 1 . . . . . 26 LYS H . 51880 4 54 . 1 . 1 26 26 LYS N N 15 120.402 0.00 . 1 . . . . . 26 LYS N . 51880 4 55 . 1 . 1 27 27 GLY H H 1 7.671 0.00 . 1 . . . . . 27 GLY H . 51880 4 56 . 1 . 1 27 27 GLY N N 15 109.321 0.00 . 1 . . . . . 27 GLY N . 51880 4 57 . 1 . 1 28 28 GLY H H 1 9.843 0.00 . 1 . . . . . 28 GLY H . 51880 4 58 . 1 . 1 28 28 GLY N N 15 109.125 0.00 . 1 . . . . . 28 GLY N . 51880 4 59 . 1 . 1 29 29 TYR H H 1 8.714 0.00 . 1 . . . . . 29 TYR H . 51880 4 60 . 1 . 1 29 29 TYR N N 15 113.080 0.00 . 1 . . . . . 29 TYR N . 51880 4 61 . 1 . 1 30 30 CYS H H 1 9.343 0.00 . 1 . . . . . 30 CYS H . 51880 4 62 . 1 . 1 30 30 CYS N N 15 117.718 0.00 . 1 . . . . . 30 CYS N . 51880 4 63 . 1 . 1 32 32 LYS H H 1 9.646 0.00 . 1 . . . . . 32 LYS H . 51880 4 64 . 1 . 1 32 32 LYS N N 15 120.322 0.00 . 1 . . . . . 32 LYS N . 51880 4 65 . 1 . 1 33 33 GLY H H 1 9.018 0.00 . 1 . . . . . 33 GLY H . 51880 4 66 . 1 . 1 33 33 GLY N N 15 106.450 0.00 . 1 . . . . . 33 GLY N . 51880 4 67 . 1 . 1 34 34 GLY H H 1 7.211 0.00 . 1 . . . . . 34 GLY H . 51880 4 68 . 1 . 1 34 34 GLY N N 15 102.045 0.00 . 1 . . . . . 34 GLY N . 51880 4 69 . 1 . 1 35 35 PHE H H 1 7.343 0.00 . 1 . . . . . 35 PHE H . 51880 4 70 . 1 . 1 35 35 PHE N N 15 118.626 0.00 . 1 . . . . . 35 PHE N . 51880 4 71 . 1 . 1 36 36 VAL H H 1 8.043 0.00 . 1 . . . . . 36 VAL H . 51880 4 72 . 1 . 1 36 36 VAL N N 15 117.216 0.00 . 1 . . . . . 36 VAL N . 51880 4 73 . 1 . 1 37 37 CYS H H 1 10.235 0.00 . 1 . . . . . 37 CYS H . 51880 4 74 . 1 . 1 37 37 CYS N N 15 129.934 0.00 . 1 . . . . . 37 CYS N . 51880 4 75 . 1 . 1 38 38 LYS H H 1 8.832 0.00 . 1 . . . . . 38 LYS H . 51880 4 76 . 1 . 1 38 38 LYS N N 15 135.891 0.00 . 1 . . . . . 38 LYS N . 51880 4 77 . 1 . 1 39 39 CYS H H 1 7.978 0.00 . 1 . . . . . 39 CYS H . 51880 4 78 . 1 . 1 39 39 CYS N N 15 122.421 0.00 . 1 . . . . . 39 CYS N . 51880 4 79 . 1 . 1 40 40 TYR H H 1 8.956 0.00 . 1 . . . . . 40 TYR H . 51880 4 80 . 1 . 1 40 40 TYR N N 15 127.794 0.00 . 1 . . . . . 40 TYR N . 51880 4 stop_ save_ ################################### # 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPC membranes with calcium' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 3 '2D (H)NH' . . . 51880 5 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 $software_2 . . 51880 5 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 PHE H H 1 7.739 0.00 . 1 . . . . . 2 PHE H . 51880 5 2 . 1 . 1 2 2 PHE N N 15 122.695 0.00 . 1 . . . . . 2 PHE N . 51880 5 3 . 1 . 1 3 3 GLY H H 1 8.396 0.00 . 1 . . . . . 3 GLY H . 51880 5 4 . 1 . 1 3 3 GLY N N 15 101.561 0.00 . 1 . . . . . 3 GLY N . 51880 5 5 . 1 . 1 4 4 CYS H H 1 8.115 0.00 . 1 . . . . . 4 CYS H . 51880 5 6 . 1 . 1 4 4 CYS N N 15 124.162 0.00 . 1 . . . . . 4 CYS N . 51880 5 7 . 1 . 1 5 5 ASN H H 1 8.083 0.00 . 1 . . . . . 5 ASN H . 51880 5 8 . 1 . 1 5 5 ASN N N 15 123.759 0.00 . 1 . . . . . 5 ASN N . 51880 5 9 . 1 . 1 6 6 GLY H H 1 6.990 0.00 . 1 . . . . . 6 GLY H . 51880 5 10 . 1 . 1 6 6 GLY N N 15 107.069 0.00 . 1 . . . . . 6 GLY N . 51880 5 11 . 1 . 1 8 8 TRP H H 1 6.236 0.00 . 1 . . . . . 8 TRP H . 51880 5 12 . 1 . 1 8 8 TRP HE1 H 1 10.935 0.00 . 1 . . . . . 8 TRP HE1 . 51880 5 13 . 1 . 1 8 8 TRP N N 15 112.470 0.00 . 1 . . . . . 8 TRP N . 51880 5 14 . 1 . 1 8 8 TRP NE1 N 15 135.5 0.00 . 1 . . . . . 8 TRP NE1 . 51880 5 15 . 1 . 1 9 9 ASP H H 1 7.599 0.00 . 1 . . . . . 9 ASP H . 51880 5 16 . 1 . 1 9 9 ASP N N 15 124.768 0.00 . 1 . . . . . 9 ASP N . 51880 5 17 . 1 . 1 10 10 GLU H H 1 8.573 0.00 . 1 . . . . . 10 GLU H . 51880 5 18 . 1 . 1 10 10 GLU N N 15 124.340 0.00 . 1 . . . . . 10 GLU N . 51880 5 19 . 1 . 1 11 11 ASP H H 1 8.448 0.00 . 1 . . . . . 11 ASP H . 51880 5 20 . 1 . 1 11 11 ASP N N 15 128.267 0.00 . 1 . . . . . 11 ASP N . 51880 5 21 . 1 . 1 12 12 ASP H H 1 7.149 0.00 . 1 . . . . . 12 ASP H . 51880 5 22 . 1 . 1 12 12 ASP N N 15 119.563 0.00 . 1 . . . . . 12 ASP N . 51880 5 23 . 1 . 1 13 13 MET H H 1 8.458 0.00 . 1 . . . . . 13 MET H . 51880 5 24 . 1 . 1 13 13 MET N N 15 117.461 0.00 . 1 . . . . . 13 MET N . 51880 5 25 . 1 . 1 14 14 GLN H H 1 7.805 0.00 . 1 . . . . . 14 GLN H . 51880 5 26 . 1 . 1 14 14 GLN N N 15 123.264 0.00 . 1 . . . . . 14 GLN N . 51880 5 27 . 1 . 1 15 15 CYS H H 1 7.291 0.00 . 1 . . . . . 15 CYS H . 51880 5 28 . 1 . 1 15 15 CYS N N 15 121.742 0.00 . 1 . . . . . 15 CYS N . 51880 5 29 . 1 . 1 16 16 HIS H H 1 9.562 0.00 . 1 . . . . . 16 HIS H . 51880 5 30 . 1 . 1 16 16 HIS HE2 H 1 12.173 0.00 . 1 . . . . . 16 HIS HE2 . 51880 5 31 . 1 . 1 16 16 HIS N N 15 123.303 0.00 . 1 . . . . . 16 HIS N . 51880 5 32 . 1 . 1 16 16 HIS NE2 N 15 164.254 0.00 . 1 . . . . . 16 HIS NE2 . 51880 5 33 . 1 . 1 17 17 ASN H H 1 8.876 0.00 . 1 . . . . . 17 ASN H . 51880 5 34 . 1 . 1 17 17 ASN N N 15 116.343 0.00 . 1 . . . . . 17 ASN N . 51880 5 35 . 1 . 1 18 18 HIS H H 1 8.072 0.00 . 1 . . . . . 18 HIS H . 51880 5 36 . 1 . 1 18 18 HIS HE2 H 1 10.661 0.00 . 1 . . . . . 18 HIS HE2 . 51880 5 37 . 1 . 1 18 18 HIS N N 15 123.168 0.00 . 1 . . . . . 18 HIS N . 51880 5 38 . 1 . 1 18 18 HIS NE2 N 15 167.864 0.00 . 1 . . . . . 18 HIS NE2 . 51880 5 39 . 1 . 1 19 19 CYS H H 1 8.961 0.00 . 1 . . . . . 19 CYS H . 51880 5 40 . 1 . 1 19 19 CYS N N 15 122.190 0.00 . 1 . . . . . 19 CYS N . 51880 5 41 . 1 . 1 20 20 LYS H H 1 8.323 0.00 . 1 . . . . . 20 LYS H . 51880 5 42 . 1 . 1 20 20 LYS N N 15 115.194 0.00 . 1 . . . . . 20 LYS N . 51880 5 43 . 1 . 1 21 21 SER H H 1 7.636 0.00 . 1 . . . . . 21 SER H . 51880 5 44 . 1 . 1 21 21 SER N N 15 117.510 0.00 . 1 . . . . . 21 SER N . 51880 5 45 . 1 . 1 22 22 ILE H H 1 7.919 0.00 . 1 . . . . . 22 ILE H . 51880 5 46 . 1 . 1 22 22 ILE N N 15 128.523 0.00 . 1 . . . . . 22 ILE N . 51880 5 47 . 1 . 1 23 23 LYS H H 1 8.842 0.00 . 1 . . . . . 23 LYS H . 51880 5 48 . 1 . 1 23 23 LYS N N 15 131.112 0.00 . 1 . . . . . 23 LYS N . 51880 5 49 . 1 . 1 24 24 GLY H H 1 8.934 0.00 . 1 . . . . . 24 GLY H . 51880 5 50 . 1 . 1 24 24 GLY N N 15 116.327 0.00 . 1 . . . . . 24 GLY N . 51880 5 51 . 1 . 1 25 25 TYR H H 1 8.452 0.00 . 1 . . . . . 25 TYR H . 51880 5 52 . 1 . 1 25 25 TYR N N 15 121.419 0.00 . 1 . . . . . 25 TYR N . 51880 5 53 . 1 . 1 26 26 LYS H H 1 11.178 0.00 . 1 . . . . . 26 LYS H . 51880 5 54 . 1 . 1 26 26 LYS N N 15 120.452 0.00 . 1 . . . . . 26 LYS N . 51880 5 55 . 1 . 1 27 27 GLY H H 1 7.695 0.00 . 1 . . . . . 27 GLY H . 51880 5 56 . 1 . 1 27 27 GLY N N 15 109.982 0.00 . 1 . . . . . 27 GLY N . 51880 5 57 . 1 . 1 28 28 GLY H H 1 9.890 0.00 . 1 . . . . . 28 GLY H . 51880 5 58 . 1 . 1 28 28 GLY N N 15 109.682 0.00 . 1 . . . . . 28 GLY N . 51880 5 59 . 1 . 1 29 29 TYR H H 1 8.557 0.00 . 1 . . . . . 29 TYR H . 51880 5 60 . 1 . 1 29 29 TYR N N 15 112.879 0.00 . 1 . . . . . 29 TYR N . 51880 5 61 . 1 . 1 30 30 CYS H H 1 9.336 0.00 . 1 . . . . . 30 CYS H . 51880 5 62 . 1 . 1 30 30 CYS N N 15 117.172 0.00 . 1 . . . . . 30 CYS N . 51880 5 63 . 1 . 1 32 32 LYS H H 1 9.523 0.00 . 1 . . . . . 32 LYS H . 51880 5 64 . 1 . 1 32 32 LYS N N 15 119.423 0.00 . 1 . . . . . 32 LYS N . 51880 5 65 . 1 . 1 33 33 GLY H H 1 8.909 0.00 . 1 . . . . . 33 GLY H . 51880 5 66 . 1 . 1 33 33 GLY N N 15 106.664 0.00 . 1 . . . . . 33 GLY N . 51880 5 67 . 1 . 1 34 34 GLY H H 1 7.220 0.00 . 1 . . . . . 34 GLY H . 51880 5 68 . 1 . 1 34 34 GLY N N 15 101.658 0.00 . 1 . . . . . 34 GLY N . 51880 5 69 . 1 . 1 35 35 PHE H H 1 7.370 0.00 . 1 . . . . . 35 PHE H . 51880 5 70 . 1 . 1 35 35 PHE N N 15 119.073 0.00 . 1 . . . . . 35 PHE N . 51880 5 71 . 1 . 1 36 36 VAL H H 1 7.998 0.00 . 1 . . . . . 36 VAL H . 51880 5 72 . 1 . 1 36 36 VAL N N 15 117.871 0.00 . 1 . . . . . 36 VAL N . 51880 5 73 . 1 . 1 37 37 CYS H H 1 10.255 0.00 . 1 . . . . . 37 CYS H . 51880 5 74 . 1 . 1 37 37 CYS N N 15 130.469 0.00 . 1 . . . . . 37 CYS N . 51880 5 75 . 1 . 1 38 38 LYS H H 1 8.883 0.00 . 1 . . . . . 38 LYS H . 51880 5 76 . 1 . 1 38 38 LYS N N 15 136.267 0.00 . 1 . . . . . 38 LYS N . 51880 5 77 . 1 . 1 39 39 CYS H H 1 7.780 0.00 . 1 . . . . . 39 CYS H . 51880 5 78 . 1 . 1 39 39 CYS N N 15 122.879 0.00 . 1 . . . . . 39 CYS N . 51880 5 79 . 1 . 1 40 40 TYR H H 1 9.018 0.00 . 1 . . . . . 40 TYR H . 51880 5 80 . 1 . 1 40 40 TYR N N 15 128.695 0.00 . 1 . . . . . 40 TYR N . 51880 5 stop_ save_ ################################### # 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPG membranes with magnesium' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D (H)NH' . . . 51880 6 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 $software_2 . . 51880 6 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 PHE H H 1 7.751 0.00 . 1 . . . . . 2 PHE H . 51880 6 2 . 1 . 1 2 2 PHE N N 15 122.789 0.00 . 1 . . . . . 2 PHE N . 51880 6 3 . 1 . 1 3 3 GLY H H 1 8.396 0.00 . 1 . . . . . 3 GLY H . 51880 6 4 . 1 . 1 3 3 GLY N N 15 101.268 0.00 . 1 . . . . . 3 GLY N . 51880 6 5 . 1 . 1 4 4 CYS H H 1 8.142 0.00 . 1 . . . . . 4 CYS H . 51880 6 6 . 1 . 1 4 4 CYS N N 15 123.878 0.00 . 1 . . . . . 4 CYS N . 51880 6 7 . 1 . 1 5 5 ASN H H 1 7.969 0.00 . 1 . . . . . 5 ASN H . 51880 6 8 . 1 . 1 5 5 ASN N N 15 123.207 0.00 . 1 . . . . . 5 ASN N . 51880 6 9 . 1 . 1 6 6 GLY H H 1 6.930 0.00 . 1 . . . . . 6 GLY H . 51880 6 10 . 1 . 1 6 6 GLY N N 15 106.389 0.00 . 1 . . . . . 6 GLY N . 51880 6 11 . 1 . 1 8 8 TRP H H 1 6.316 0.00 . 1 . . . . . 8 TRP H . 51880 6 12 . 1 . 1 8 8 TRP HE1 H 1 10.878 0.00 . 1 . . . . . 8 TRP HE1 . 51880 6 13 . 1 . 1 8 8 TRP N N 15 112.366 0.00 . 1 . . . . . 8 TRP N . 51880 6 14 . 1 . 1 8 8 TRP NE1 N 15 134.993 0.00 . 1 . . . . . 8 TRP NE1 . 51880 6 15 . 1 . 1 9 9 ASP H H 1 7.530 0.00 . 1 . . . . . 9 ASP H . 51880 6 16 . 1 . 1 9 9 ASP N N 15 124.800 0.00 . 1 . . . . . 9 ASP N . 51880 6 17 . 1 . 1 10 10 GLU H H 1 8.535 0.00 . 1 . . . . . 10 GLU H . 51880 6 18 . 1 . 1 10 10 GLU N N 15 123.819 0.00 . 1 . . . . . 10 GLU N . 51880 6 19 . 1 . 1 11 11 ASP H H 1 8.375 0.00 . 1 . . . . . 11 ASP H . 51880 6 20 . 1 . 1 11 11 ASP N N 15 127.159 0.00 . 1 . . . . . 11 ASP N . 51880 6 21 . 1 . 1 12 12 ASP H H 1 7.126 0.00 . 1 . . . . . 12 ASP H . 51880 6 22 . 1 . 1 12 12 ASP N N 15 119.215 0.00 . 1 . . . . . 12 ASP N . 51880 6 23 . 1 . 1 13 13 MET H H 1 8.463 0.00 . 1 . . . . . 13 MET H . 51880 6 24 . 1 . 1 13 13 MET N N 15 116.973 0.00 . 1 . . . . . 13 MET N . 51880 6 25 . 1 . 1 14 14 GLN H H 1 7.863 0.00 . 1 . . . . . 14 GLN H . 51880 6 26 . 1 . 1 14 14 GLN N N 15 122.787 0.00 . 1 . . . . . 14 GLN N . 51880 6 27 . 1 . 1 15 15 CYS H H 1 7.271 0.00 . 1 . . . . . 15 CYS H . 51880 6 28 . 1 . 1 15 15 CYS N N 15 121.511 0.00 . 1 . . . . . 15 CYS N . 51880 6 29 . 1 . 1 16 16 HIS H H 1 9.437 0.00 . 1 . . . . . 16 HIS H . 51880 6 30 . 1 . 1 16 16 HIS HE2 H 1 12.099 0.00 . 1 . . . . . 16 HIS HE2 . 51880 6 31 . 1 . 1 16 16 HIS N N 15 122.694 0.00 . 1 . . . . . 16 HIS N . 51880 6 32 . 1 . 1 16 16 HIS NE2 N 15 164.086 0.00 . 1 . . . . . 16 HIS NE2 . 51880 6 33 . 1 . 1 17 17 ASN H H 1 8.958 0.00 . 1 . . . . . 17 ASN H . 51880 6 34 . 1 . 1 17 17 ASN N N 15 116.350 0.00 . 1 . . . . . 17 ASN N . 51880 6 35 . 1 . 1 18 18 HIS H H 1 8.067 0.00 . 1 . . . . . 18 HIS H . 51880 6 36 . 1 . 1 18 18 HIS HE2 H 1 10.723 0.00 . 1 . . . . . 18 HIS HE2 . 51880 6 37 . 1 . 1 18 18 HIS N N 15 122.064 0.00 . 1 . . . . . 18 HIS N . 51880 6 38 . 1 . 1 18 18 HIS NE2 N 15 167.027 0.00 . 1 . . . . . 18 HIS NE2 . 51880 6 39 . 1 . 1 19 19 CYS H H 1 8.961 0.00 . 1 . . . . . 19 CYS H . 51880 6 40 . 1 . 1 19 19 CYS N N 15 121.720 0.00 . 1 . . . . . 19 CYS N . 51880 6 41 . 1 . 1 20 20 LYS H H 1 8.302 0.00 . 1 . . . . . 20 LYS H . 51880 6 42 . 1 . 1 20 20 LYS N N 15 115.385 0.00 . 1 . . . . . 20 LYS N . 51880 6 43 . 1 . 1 21 21 SER H H 1 7.545 0.00 . 1 . . . . . 21 SER H . 51880 6 44 . 1 . 1 21 21 SER N N 15 116.628 0.00 . 1 . . . . . 21 SER N . 51880 6 45 . 1 . 1 22 22 ILE H H 1 7.892 0.00 . 1 . . . . . 22 ILE H . 51880 6 46 . 1 . 1 22 22 ILE N N 15 127.900 0.00 . 1 . . . . . 22 ILE N . 51880 6 47 . 1 . 1 23 23 LYS H H 1 8.952 0.00 . 1 . . . . . 23 LYS H . 51880 6 48 . 1 . 1 23 23 LYS N N 15 131.689 0.00 . 1 . . . . . 23 LYS N . 51880 6 49 . 1 . 1 24 24 GLY H H 1 8.958 0.00 . 1 . . . . . 24 GLY H . 51880 6 50 . 1 . 1 24 24 GLY N N 15 116.350 0.00 . 1 . . . . . 24 GLY N . 51880 6 51 . 1 . 1 25 25 TYR H H 1 8.286 0.00 . 1 . . . . . 25 TYR H . 51880 6 52 . 1 . 1 25 25 TYR N N 15 120.769 0.00 . 1 . . . . . 25 TYR N . 51880 6 53 . 1 . 1 26 26 LYS H H 1 11.087 0.00 . 1 . . . . . 26 LYS H . 51880 6 54 . 1 . 1 26 26 LYS N N 15 120.148 0.00 . 1 . . . . . 26 LYS N . 51880 6 55 . 1 . 1 27 27 GLY H H 1 7.662 0.00 . 1 . . . . . 27 GLY H . 51880 6 56 . 1 . 1 27 27 GLY N N 15 109.708 0.00 . 1 . . . . . 27 GLY N . 51880 6 57 . 1 . 1 28 28 GLY H H 1 9.932 0.00 . 1 . . . . . 28 GLY H . 51880 6 58 . 1 . 1 28 28 GLY N N 15 109.427 0.00 . 1 . . . . . 28 GLY N . 51880 6 59 . 1 . 1 29 29 TYR H H 1 8.742 0.00 . 1 . . . . . 29 TYR H . 51880 6 60 . 1 . 1 29 29 TYR N N 15 112.540 0.00 . 1 . . . . . 29 TYR N . 51880 6 61 . 1 . 1 30 30 CYS H H 1 9.234 0.00 . 1 . . . . . 30 CYS H . 51880 6 62 . 1 . 1 30 30 CYS N N 15 117.602 0.00 . 1 . . . . . 30 CYS N . 51880 6 63 . 1 . 1 32 32 LYS H H 1 9.595 0.00 . 1 . . . . . 32 LYS H . 51880 6 64 . 1 . 1 32 32 LYS N N 15 119.584 0.00 . 1 . . . . . 32 LYS N . 51880 6 65 . 1 . 1 33 33 GLY H H 1 8.961 0.00 . 1 . . . . . 33 GLY H . 51880 6 66 . 1 . 1 33 33 GLY N N 15 106.223 0.00 . 1 . . . . . 33 GLY N . 51880 6 67 . 1 . 1 34 34 GLY H H 1 7.164 0.00 . 1 . . . . . 34 GLY H . 51880 6 68 . 1 . 1 34 34 GLY N N 15 101.390 0.00 . 1 . . . . . 34 GLY N . 51880 6 69 . 1 . 1 35 35 PHE H H 1 7.340 0.00 . 1 . . . . . 35 PHE H . 51880 6 70 . 1 . 1 35 35 PHE N N 15 118.820 0.00 . 1 . . . . . 35 PHE N . 51880 6 71 . 1 . 1 36 36 VAL H H 1 8.037 0.00 . 1 . . . . . 36 VAL H . 51880 6 72 . 1 . 1 36 36 VAL N N 15 117.454 0.00 . 1 . . . . . 36 VAL N . 51880 6 73 . 1 . 1 37 37 CYS H H 1 10.171 0.00 . 1 . . . . . 37 CYS H . 51880 6 74 . 1 . 1 37 37 CYS N N 15 129.903 0.00 . 1 . . . . . 37 CYS N . 51880 6 75 . 1 . 1 38 38 LYS H H 1 8.903 0.00 . 1 . . . . . 38 LYS H . 51880 6 76 . 1 . 1 38 38 LYS N N 15 135.861 0.00 . 1 . . . . . 38 LYS N . 51880 6 77 . 1 . 1 39 39 CYS H H 1 7.978 0.00 . 1 . . . . . 39 CYS H . 51880 6 78 . 1 . 1 39 39 CYS N N 15 122.421 0.00 . 1 . . . . . 39 CYS N . 51880 6 79 . 1 . 1 40 40 TYR H H 1 8.956 0.00 . 1 . . . . . 40 TYR H . 51880 6 80 . 1 . 1 40 40 TYR N N 15 127.975 0.00 . 1 . . . . . 40 TYR N . 51880 6 stop_ save_ ################################### # 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name 'labeled Lipid II in complex with plectasin in DOPC membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D (H)NH' . . . 51880 7 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 $software_2 . . 51880 7 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 . 2 . 2 1 1 ALA C C 13 174.970 0.00 . 1 . . . . . 1 ALA C . 51880 7 2 . 2 . 2 1 1 ALA CA C 13 50.292 0.03 . 1 . . . . . 1 ALA CA . 51880 7 3 . 2 . 2 1 1 ALA CB C 13 23.172 0.09 . 1 . . . . . 1 ALA CB . 51880 7 4 . 2 . 2 2 2 FGA C C 13 180.579 0.04 . 1 . . . . . 2 FGA C . 51880 7 5 . 2 . 2 2 2 FGA CA C 13 56.456 0.10 . 1 . . . . . 2 FGA CA . 51880 7 6 . 2 . 2 2 2 FGA CB C 13 28.838 0.11 . 1 . . . . . 2 FGA CB . 51880 7 7 . 2 . 2 2 2 FGA CG C 13 32.518 0.12 . 1 . . . . . 2 FGA CG . 51880 7 8 . 2 . 2 2 2 FGA CD C 13 177.109 0.02 . 1 . . . . . 2 FGA CD . 51880 7 9 . 2 . 2 3 3 LYS C C 13 177.334 0.00 . 1 . . . . . 3 LYS C . 51880 7 10 . 2 . 2 3 3 LYS CA C 13 58.647 0.08 . 1 . . . . . 3 LYS CA . 51880 7 11 . 2 . 2 3 3 LYS CB C 13 33.086 0.05 . 1 . . . . . 3 LYS CB . 51880 7 12 . 2 . 2 3 3 LYS CG C 13 24.089 0.01 . 1 . . . . . 3 LYS CG . 51880 7 13 . 2 . 2 3 3 LYS CD C 13 29.089 0.12 . 1 . . . . . 3 LYS CD . 51880 7 14 . 2 . 2 4 4 DAL C C 13 177.174 0.00 . 1 . . . . . 4 DAL C . 51880 7 15 . 2 . 2 4 4 DAL CA C 13 51.917 0.09 . 1 . . . . . 4 DAL CA . 51880 7 16 . 2 . 2 4 4 DAL CB C 13 18.839 0.08 . 1 . . . . . 4 DAL CB . 51880 7 17 . 2 . 2 6 6 MUB C1 C 13 97.323 0.06 . 1 . . . . . 6 MUB C1 . 51880 7 18 . 2 . 2 6 6 MUB C2 C 13 55.749 0.11 . 1 . . . . . 6 MUB C2 . 51880 7 19 . 2 . 2 6 6 MUB C3 C 13 77.551 0.30 . 1 . . . . . 6 MUB C3 . 51880 7 20 . 2 . 2 6 6 MUB C4 C 13 78.241 0.17 . 1 . . . . . 6 MUB C4 . 51880 7 21 . 2 . 2 6 6 MUB C5 C 13 73.151 0.20 . 1 . . . . . 6 MUB C5 . 51880 7 22 . 2 . 2 6 6 MUB C6 C 13 64.442 0.33 . 1 . . . . . 6 MUB C6 . 51880 7 23 . 2 . 2 6 6 MUB C7 C 13 174.829 0.17 . 1 . . . . . 6 MUB C7 . 51880 7 24 . 2 . 2 6 6 MUB C8 C 13 25.481 0.00 . 1 . . . . . 6 MUB C8 . 51880 7 25 . 2 . 2 6 6 MUB C9 C 13 79.214 0.24 . 1 . . . . . 6 MUB C9 . 51880 7 26 . 2 . 2 6 6 MUB C10 C 13 177.194 0.00 . 1 . . . . . 6 MUB C10 . 51880 7 27 . 2 . 2 6 6 MUB C11 C 13 20.677 0.13 . 1 . . . . . 6 MUB C11 . 51880 7 28 . 2 . 2 7 7 NAG C1 C 13 103.085 0.16 . 1 . . . . . 7 NAG C1 . 51880 7 29 . 2 . 2 7 7 NAG C2 C 13 58.603 0.14 . 1 . . . . . 7 NAG C2 . 51880 7 30 . 2 . 2 7 7 NAG C3 C 13 76.681 0.12 . 1 . . . . . 7 NAG C3 . 51880 7 31 . 2 . 2 7 7 NAG C4 C 13 72.954 0.19 . 1 . . . . . 7 NAG C4 . 51880 7 32 . 2 . 2 7 7 NAG C5 C 13 77.793 0.09 . 1 . . . . . 7 NAG C5 . 51880 7 33 . 2 . 2 7 7 NAG C6 C 13 64.577 0.16 . 1 . . . . . 7 NAG C6 . 51880 7 34 . 2 . 2 7 7 NAG C7 C 13 174.747 0.00 . 1 . . . . . 7 NAG C7 . 51880 7 35 . 2 . 2 7 7 NAG C8 C 13 25.306 0.00 . 1 . . . . . 7 NAG C8 . 51880 7 stop_ save_ ################################### # 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name 'labeled Lipid II in complex with plectasin in DOPC membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D (H)NH' . . . 51880 8 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 $software_2 . . 51880 8 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 . 2 . 2 3 3 LYS CG C 13 24.879 0.02 . 1 . . . . . 3 LYS CG . 51880 8 2 . 2 . 2 3 3 LYS CD C 13 29.170 0.03 . 1 . . . . . 3 LYS CD . 51880 8 3 . 2 . 2 3 3 LYS CE C 13 42.291 0.05 . 1 . . . . . 3 LYS CE . 51880 8 4 . 2 . 2 4 4 DAL CA C 13 52.380 0.01 . 1 . . . . . 4 DAL CA . 51880 8 5 . 2 . 2 4 4 DAL CB C 13 19.636 0.03 . 1 . . . . . 4 DAL CB . 51880 8 6 . 2 . 2 5 5 DAL CA C 13 53.850 0.06 . 1 . . . . . 5 DAL CA . 51880 8 7 . 2 . 2 5 5 DAL CB C 13 20.479 0.01 . 1 . . . . . 5 DAL CB . 51880 8 stop_ save_