data_18861 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Antiamoebin I (peptaibol antibiotic) bound to DMPC/DHPC bicelles ; _BMRB_accession_number 18861 _BMRB_flat_file_name bmr18861.str _Entry_type original _Submission_date 2012-11-27 _Accession_date 2012-11-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Paramonov Alexander S. . 3 Gizatullina Albina K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "13C chemical shifts" 64 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2012-12-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Peptaibol antiamoebin I: spatial structure, backbone dynamics, interaction with bicelles and lipid-protein nanodiscs, and pore formation in context of barrel-stave model.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23681729 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Paramonov Alexander S. . 3 Lyukmanova Ekaterina N. . 4 Gizatullina Albina K. . 5 Zhuravleva Anastasia V. . 6 Tagaev Andrey A. . 7 Yakimenko Zoya A. . 8 Telezhinskaya Irina N. . 9 Kirpichnikov Mikhail P. . 10 Ovchinnikova Tatiana V. . 11 Arseniev Alexander S. . stop_ _Journal_abbreviation 'Chem. Biodivers.' _Journal_name_full 'Chemistry & biodiversity' _Journal_volume 10 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 838 _Page_last 863 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Antiamoebin I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Antiamoebin I' $ANTIAMOEBIN_I stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ANTIAMOEBIN_I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ANTIAMOEBIN_I _Molecular_mass 1628.970 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence XFXXXXGLXXXQXXXPX loop_ _Residue_seq_code _Residue_label 1 ACE 2 PHE 3 AIB 4 AIB 5 AIB 6 DIV 7 GLY 8 LEU 9 AIB 10 AIB 11 HYP 12 GLN 13 DIV 14 HYP 15 AIB 16 PRO 17 PHL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1JOH . . . . . . PDB 1OB4 . . . . . . PDB 1OB6 . . . . . . PDB 1OB7 . . . . . . PDB 1DLZ . . . . . . PDB 1IH9 . . . . . . PDB 1R9U . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? stop_ save_ save_chem_comp_DIV _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ISOVALINE _BMRB_code DIV _PDB_code DIV _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB1 CB1 C . 0 . ? CG1 CG1 C . 0 . ? CB2 CB2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB1 ? ? SING CA CB2 ? ? SING CA C ? ? SING CB1 CG1 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_PHL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PHENYLALANINOL _BMRB_code PHL _PDB_code PHL _Standard_residue_derivative . _Molecular_mass 151.206 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HO HO H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? SING C O ? ? SING C HC1 ? ? SING C HC2 ? ? SING O HO ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ANTIAMOEBIN_I 'Emericellopsis minima' 45245 Eukaryota Fungi Emericellopsis Minima stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $ANTIAMOEBIN_I 'purified from the natural source' . . . . . 'Emericellopsis Minima' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DHPC 120 mM 'natural abundance' DMPC 30 mM 'natural abundance' 'acetic acid' 7.5 mM 'natural abundance' 'sodium acetate' 2.5 mM 'natural abundance' $ANTIAMOEBIN_I 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_L1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $L1 _Mol_system_component_name 'Antiamoebin I' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ACE C C 176.007 0.1 1 2 1 1 ACE CH3 C 24.206 0.1 1 3 1 1 ACE H1 H 2.105 0.02 1 4 1 1 ACE H2 H 2.105 0.02 1 5 1 1 ACE H3 H 2.105 0.02 1 6 2 2 PHE H H 8.444 0.02 1 7 2 2 PHE HA H 4.284 0.02 1 8 2 2 PHE HB2 H 3.145 0.02 1 9 2 2 PHE HB3 H 3.077 0.02 1 10 2 2 PHE C C 174.710 0.1 1 11 2 2 PHE CA C 59.730 0.1 1 12 2 2 PHE CB C 39.004 0.1 1 13 2 2 PHE N N 126.457 0.1 1 14 3 3 AIB C C 178.508 0.1 1 15 3 3 AIB CA C 58.549 0.1 1 16 3 3 AIB CB1 C 25.521 0.1 1 17 3 3 AIB CB2 C 26.927 0.1 1 18 3 3 AIB H H 8.417 0.02 1 19 3 3 AIB N N 130.821 0.1 1 20 3 3 AIB HB11 H 1.345 0.02 1 21 3 3 AIB HB12 H 1.345 0.02 1 22 3 3 AIB HB13 H 1.345 0.02 1 23 3 3 AIB HB21 H 1.390 0.02 1 24 3 3 AIB HB22 H 1.390 0.02 1 25 3 3 AIB HB23 H 1.390 0.02 1 26 4 4 AIB C C 179.166 0.1 1 27 4 4 AIB CA C 58.463 0.1 1 28 4 4 AIB CB1 C 24.894 0.1 1 29 4 4 AIB CB2 C 27.554 0.1 1 30 4 4 AIB H H 7.672 0.02 1 31 4 4 AIB N N 126.759 0.1 1 32 4 4 AIB HB11 H 1.436 0.02 1 33 4 4 AIB HB12 H 1.436 0.02 1 34 4 4 AIB HB13 H 1.436 0.02 1 35 4 4 AIB HB21 H 1.436 0.02 1 36 4 4 AIB HB22 H 1.436 0.02 1 37 4 4 AIB HB23 H 1.436 0.02 1 38 5 5 AIB C C 178.556 0.1 1 39 5 5 AIB CA C 58.619 0.1 1 40 5 5 AIB CB1 C 25.098 0.1 1 41 5 5 AIB CB2 C 28.107 0.1 1 42 5 5 AIB H H 7.935 0.02 1 43 5 5 AIB N N 127.651 0.1 1 44 5 5 AIB HB11 H 1.458 0.02 1 45 5 5 AIB HB12 H 1.458 0.02 1 46 5 5 AIB HB13 H 1.458 0.02 1 47 5 5 AIB HB21 H 1.458 0.02 1 48 5 5 AIB HB22 H 1.458 0.02 1 49 5 5 AIB HB23 H 1.458 0.02 1 50 6 6 DIV C C 180.157 0.1 1 51 6 6 DIV CA C 61.178 0.1 1 52 6 6 DIV CB1 C 28.497 0.1 1 53 6 6 DIV CB2 C 24.071 0.1 1 54 6 6 DIV CG1 C 7.219 0.1 1 55 6 6 DIV H H 7.830 0.02 1 56 6 6 DIV HB11 H 2.235 0.02 1 57 6 6 DIV HB12 H 1.734 0.02 1 58 6 6 DIV N N 120.786 0.1 1 59 6 6 DIV HB21 H 1.368 0.02 1 60 6 6 DIV HB22 H 1.368 0.02 1 61 6 6 DIV HB23 H 1.368 0.02 1 62 6 6 DIV HG11 H 0.758 0.02 1 63 6 6 DIV HG12 H 0.758 0.02 1 64 6 6 DIV HG13 H 0.758 0.02 1 65 7 7 GLY H H 8.023 0.02 1 66 7 7 GLY HA2 H 3.916 0.02 1 67 7 7 GLY HA3 H 3.916 0.02 1 68 7 7 GLY C C 175.244 0.1 1 69 7 7 GLY CA C 46.125 0.1 1 70 7 7 GLY N N 102.056 0.1 1 71 8 8 LEU H H 7.939 0.02 1 72 8 8 LEU HA H 4.254 0.02 1 73 8 8 LEU HB2 H 1.671 0.02 2 74 8 8 LEU HB3 H 1.809 0.02 2 75 8 8 LEU HG H 1.769 0.02 1 76 8 8 LEU HD1 H 0.952 0.02 2 77 8 8 LEU HD2 H 0.921 0.02 2 78 8 8 LEU C C 176.481 0.1 1 79 8 8 LEU CA C 56.275 0.1 1 80 8 8 LEU CB C 41.930 0.1 1 81 8 8 LEU CG C 26.433 0.1 1 82 8 8 LEU CD1 C 24.348 0.1 1 83 8 8 LEU CD2 C 23.295 0.1 1 84 8 8 LEU N N 120.995 0.1 1 85 9 9 AIB C C 178.713 0.1 1 86 9 9 AIB CA C 58.680 0.1 1 87 9 9 AIB CB1 C 24.919 0.1 1 88 9 9 AIB CB2 C 28.937 0.1 1 89 9 9 AIB H H 7.464 0.02 1 90 9 9 AIB N N 124.512 0.1 1 91 9 9 AIB HB11 H 1.548 0.02 1 92 9 9 AIB HB12 H 1.548 0.02 1 93 9 9 AIB HB13 H 1.548 0.02 1 94 9 9 AIB HB21 H 1.464 0.02 1 95 9 9 AIB HB22 H 1.464 0.02 1 96 9 9 AIB HB23 H 1.464 0.02 1 97 10 10 AIB CA C 59.146 0.1 1 98 10 10 AIB CB1 C 27.709 0.1 1 99 10 10 AIB CB2 C 25.228 0.1 1 100 10 10 AIB H H 7.731 0.02 1 101 10 10 AIB N N 127.758 0.1 1 102 10 10 AIB HB11 H 1.504 0.02 1 103 10 10 AIB HB12 H 1.504 0.02 1 104 10 10 AIB HB13 H 1.504 0.02 1 105 10 10 AIB HB21 H 1.634 0.02 1 106 10 10 AIB HB22 H 1.634 0.02 1 107 10 10 AIB HB23 H 1.634 0.02 1 108 11 11 HYP C C 176.757 0.1 1 109 11 11 HYP CA C 63.311 0.1 1 110 11 11 HYP CB C 38.383 0.1 1 111 11 11 HYP CD C 58.568 0.1 1 112 11 11 HYP HA H 4.687 0.02 1 113 11 11 HYP HB2 H 2.049 0.02 1 114 11 11 HYP HB3 H 2.472 0.02 1 115 11 11 HYP HD22 H 3.730 0.02 1 116 11 11 HYP HD23 H 4.018 0.02 1 117 11 11 HYP HG H 4.643 0.02 1 118 12 12 GLN H H 8.197 0.02 1 119 12 12 GLN HA H 4.466 0.02 1 120 12 12 GLN HB2 H 2.041 0.02 1 121 12 12 GLN HB3 H 2.419 0.02 1 122 12 12 GLN HG2 H 2.373 0.02 1 123 12 12 GLN HG3 H 2.373 0.02 1 124 12 12 GLN HE21 H 7.413 0.02 1 125 12 12 GLN HE22 H 6.672 0.02 1 126 12 12 GLN C C 174.245 0.1 1 127 12 12 GLN CA C 54.762 0.1 1 128 12 12 GLN CB C 28.845 0.1 1 129 12 12 GLN CG C 33.265 0.1 1 130 12 12 GLN N N 112.272 0.1 1 131 12 12 GLN NE2 N 110.061 0.1 1 132 13 13 DIV CA C 61.204 0.1 1 133 13 13 DIV CB1 C 30.221 0.1 1 134 13 13 DIV CB2 C 22.523 0.1 1 135 13 13 DIV CG1 C 7.203 0.1 1 136 13 13 DIV H H 7.414 0.02 1 137 13 13 DIV HB11 H 2.288 0.02 1 138 13 13 DIV HB12 H 1.922 0.02 1 139 13 13 DIV N N 125.447 0.1 1 140 13 13 DIV HB21 H 1.515 0.02 1 141 13 13 DIV HB22 H 1.515 0.02 1 142 13 13 DIV HB23 H 1.515 0.02 1 143 13 13 DIV HG11 H 0.844 0.02 1 144 13 13 DIV HG12 H 0.844 0.02 1 145 13 13 DIV HG13 H 0.844 0.02 1 146 14 14 HYP C C 177.173 0.1 1 147 14 14 HYP CA C 63.635 0.1 1 148 14 14 HYP CB C 38.826 0.1 1 149 14 14 HYP CD C 58.705 0.1 1 150 14 14 HYP HA H 4.727 0.02 1 151 14 14 HYP HB2 H 1.953 0.02 1 152 14 14 HYP HB3 H 2.425 0.02 1 153 14 14 HYP HD22 H 3.544 0.02 1 154 14 14 HYP HD23 H 3.850 0.02 1 155 14 14 HYP HG H 4.534 0.02 1 156 15 15 AIB CA C 58.636 0.1 1 157 15 15 AIB CB1 C 26.874 0.1 1 158 15 15 AIB CB2 C 25.103 0.1 1 159 15 15 AIB H H 7.969 0.02 1 160 15 15 AIB N N 129.139 0.1 1 161 15 15 AIB HB11 H 1.473 0.02 1 162 15 15 AIB HB12 H 1.473 0.02 1 163 15 15 AIB HB13 H 1.473 0.02 1 164 15 15 AIB HB21 H 1.546 0.02 1 165 15 15 AIB HB22 H 1.546 0.02 1 166 15 15 AIB HB23 H 1.546 0.02 1 167 16 16 PRO HA H 4.339 0.02 1 168 16 16 PRO HB2 H 0.892 0.02 1 169 16 16 PRO HB3 H 1.919 0.02 1 170 16 16 PRO HG2 H 1.425 0.02 1 171 16 16 PRO HG3 H 1.578 0.02 1 172 16 16 PRO HD2 H 3.808 0.02 1 173 16 16 PRO HD3 H 3.725 0.02 1 174 16 16 PRO C C 175.130 0.1 1 175 16 16 PRO CA C 64.330 0.1 1 176 16 16 PRO CB C 30.613 0.1 1 177 16 16 PRO CG C 26.994 0.1 1 178 16 16 PRO CD C 50.384 0.1 1 179 17 17 PHL C C 66.318 0.1 1 180 17 17 PHL CA C 55.354 0.1 1 181 17 17 PHL CB C 38.905 0.1 1 182 17 17 PHL H H 7.147 0.02 1 183 17 17 PHL H2 H 3.711 0.02 1 184 17 17 PHL HA H 4.185 0.02 1 185 17 17 PHL HB2 H 2.635 0.02 1 186 17 17 PHL HB3 H 3.105 0.02 1 187 17 17 PHL N N 118.335 0.1 1 stop_ save_