data_4426 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4426 _Entry.Title ; Solution Structure of Holo-biotinyl Domain from Acetyl Coenzyme A Carboxylase of Escherichia coli Determined by Triple-Resonance NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-29 _Entry.Accession_date 1999-09-30 _Entry.Last_release_date 1999-09-30 _Entry.Original_release_date 1999-09-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Roberts . L. . . 4426 2 N. Shu . . . . 4426 3 M. Howard . J. . . 4426 4 R. Broadhurst . W. . . 4426 5 A. Chapman-smith . . . . 4426 6 J. Wallace . C. . . 4426 7 T. Morris . . . . 4426 8 J. Cronan . E. . . 4426 9 R. Perham . N. . . 4426 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4426 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 269 4426 '15N chemical shifts' 83 4426 '1H chemical shifts' 531 4426 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-06-12 . original BMRB . 4426 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4426 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99230195 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of Apo- and Holo-biotinyl Domain from Acetyl Coenzyme A Carboxylase of Escherichia coli Determined by Triple-Resonance NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5045 _Citation.Page_last 5053 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Roberts . L. . . 4426 1 2 N. Shu . . . . 4426 1 3 M. Howard . J. . . 4426 1 4 R. Broadhurst . W. . . 4426 1 5 A. Chapman-smith . . . . 4426 1 6 J. Wallace . C. . . 4426 1 7 T. Morris . . . . 4426 1 8 J. Cronan . E. . . 4426 1 9 R. Perham . N. . . 4426 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'acetyl coa carboxylase' 4426 1 biotin 4426 1 'biotinyl domain' 4426 1 'nmr spectroscopy' 4426 1 'protein structure' 4426 1 'swinging arm' 4426 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_acc _Assembly.Sf_category assembly _Assembly.Sf_framecode system_acc _Assembly.Entry_ID 4426 _Assembly.ID 1 _Assembly.Name 'ACETYL-COA CARBOXYLASE' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 6.4.1.2 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4426 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'acc biotinyl domain' 1 $acc . . . native . . . . . 4426 1 2 btn 2 $BTN . . . native . . . . . 4426 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 LYS 48 48 NZ . 2 . 2 BTN 1 1 C11 . . . . . . . . . . . . 4426 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ACETYL-COA CARBOXYLASE' system 4426 1 acc abbreviation 4426 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acc _Entity.Sf_category entity _Entity.Sf_framecode acc _Entity.Entry_ID 4426 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ACETYL-COA CARBOXYLASE' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AAEISGHIVRSPMVGTFYRT PSPDAKAFIEVGQKVNVGDT LCIVEAMKMMNQIEADKSGT VKAILVESGQPVEFDEPLVV IE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . BMRB 4425 . 'ACETYL-COA CARBOXYLASE' . . . . . 100.00 82 100.00 100.00 4.24e-40 . . . . 4426 1 . . PDB 1A6X . ; Structure Of The Apo-Biotin Carboxyl Carrier Protein (Apo- Bccp87) Of Escherichia Coli Acetyl-Coa Carboxylase, Nmr, 49 Structures ; . . . . . 100.00 87 100.00 100.00 3.62e-40 . . . . 4426 1 . . PDB 1BDO . 'Structure Of The Biotinyl Domain Of Acetyl-Coenzyme A Carboxylase Determined By Mad Phasing' . . . . . 97.56 80 100.00 100.00 4.97e-39 . . . . 4426 1 . . PDB 2BDO . ; Solution Structure Of Holo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonance Nmr Spectroscopy ; . . . . . 97.56 80 100.00 100.00 4.97e-39 . . . . 4426 1 . . PDB 3BDO . ; Solution Structure Of Apo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonance Nmr Spectroscopy ; . . . . . 98.78 82 100.00 100.00 1.41e-39 . . . . 4426 1 . . DBJ BAB37550 . 'acetylCoA carboxylase BCCP subunit [Escherichia coli O157:H7 str. Sakai]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . DBJ BAE77296 . 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli W3110]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . EMBL CAA32933 . 'unnamed protein product [Escherichia coli]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . EMBL CAD07894 . 'biotin carboxyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi]' . . . . . 100.00 156 98.78 100.00 2.10e-40 . . . . 4426 1 . . GenBank AAA23408 . 'biotin carboxyl carrier protein' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . GenBank AAA23744 . 'biotin carboxyl carrier protein (fabE)' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . GenBank AAA23745 . 'biotin carboxyl carrier protein' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . GenBank AAA58058 . 'biotin carboxyl carrier protein [Escherichia coli]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . GenBank AAC76287 . 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . PIR AH0912 . 'biotin carboxyl carrier protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)' . . . . . 100.00 156 98.78 100.00 2.10e-40 . . . . 4426 1 . . REF AP_003795 . 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli W3110]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . REF NP_289823 . 'acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli O157:H7 EDL933]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . REF NP_312154 . 'acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli O157:H7 str. Sakai]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . REF NP_417721 . 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . REF NP_457755 . 'acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Salmonella enterica subsp. enterica serovar Typhi str. CT18]' . . . . . 100.00 156 98.78 100.00 2.10e-40 . . . . 4426 1 . . SWISS-PROT P0ABD8 . 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . SWISS-PROT P0ABD9 . 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . SWISS-PROT P0ABE0 . 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 . . SWISS-PROT P0ABE1 . 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' . . . . . 100.00 156 100.00 100.00 7.93e-41 . . . . 4426 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ACETYL-COA CARBOXYLASE' common 4426 1 acc abbreviation 4426 1 none variant 4426 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 75 ALA . 4426 1 2 76 ALA . 4426 1 3 77 GLU . 4426 1 4 78 ILE . 4426 1 5 79 SER . 4426 1 6 80 GLY . 4426 1 7 81 HIS . 4426 1 8 82 ILE . 4426 1 9 83 VAL . 4426 1 10 84 ARG . 4426 1 11 85 SER . 4426 1 12 86 PRO . 4426 1 13 87 MET . 4426 1 14 88 VAL . 4426 1 15 89 GLY . 4426 1 16 90 THR . 4426 1 17 91 PHE . 4426 1 18 92 TYR . 4426 1 19 93 ARG . 4426 1 20 94 THR . 4426 1 21 95 PRO . 4426 1 22 96 SER . 4426 1 23 97 PRO . 4426 1 24 98 ASP . 4426 1 25 99 ALA . 4426 1 26 100 LYS . 4426 1 27 101 ALA . 4426 1 28 102 PHE . 4426 1 29 103 ILE . 4426 1 30 104 GLU . 4426 1 31 105 VAL . 4426 1 32 106 GLY . 4426 1 33 107 GLN . 4426 1 34 108 LYS . 4426 1 35 109 VAL . 4426 1 36 110 ASN . 4426 1 37 111 VAL . 4426 1 38 112 GLY . 4426 1 39 113 ASP . 4426 1 40 114 THR . 4426 1 41 115 LEU . 4426 1 42 116 CYS . 4426 1 43 117 ILE . 4426 1 44 118 VAL . 4426 1 45 119 GLU . 4426 1 46 120 ALA . 4426 1 47 121 MET . 4426 1 48 122 LYS . 4426 1 49 123 MET . 4426 1 50 124 MET . 4426 1 51 125 ASN . 4426 1 52 126 GLN . 4426 1 53 127 ILE . 4426 1 54 128 GLU . 4426 1 55 129 ALA . 4426 1 56 130 ASP . 4426 1 57 131 LYS . 4426 1 58 132 SER . 4426 1 59 133 GLY . 4426 1 60 134 THR . 4426 1 61 135 VAL . 4426 1 62 136 LYS . 4426 1 63 137 ALA . 4426 1 64 138 ILE . 4426 1 65 139 LEU . 4426 1 66 140 VAL . 4426 1 67 141 GLU . 4426 1 68 142 SER . 4426 1 69 143 GLY . 4426 1 70 144 GLN . 4426 1 71 145 PRO . 4426 1 72 146 VAL . 4426 1 73 147 GLU . 4426 1 74 148 PHE . 4426 1 75 149 ASP . 4426 1 76 150 GLU . 4426 1 77 151 PRO . 4426 1 78 152 LEU . 4426 1 79 153 VAL . 4426 1 80 154 VAL . 4426 1 81 155 ILE . 4426 1 82 156 GLU . 4426 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4426 1 . ALA 2 2 4426 1 . GLU 3 3 4426 1 . ILE 4 4 4426 1 . SER 5 5 4426 1 . GLY 6 6 4426 1 . HIS 7 7 4426 1 . ILE 8 8 4426 1 . VAL 9 9 4426 1 . ARG 10 10 4426 1 . SER 11 11 4426 1 . PRO 12 12 4426 1 . MET 13 13 4426 1 . VAL 14 14 4426 1 . GLY 15 15 4426 1 . THR 16 16 4426 1 . PHE 17 17 4426 1 . TYR 18 18 4426 1 . ARG 19 19 4426 1 . THR 20 20 4426 1 . PRO 21 21 4426 1 . SER 22 22 4426 1 . PRO 23 23 4426 1 . ASP 24 24 4426 1 . ALA 25 25 4426 1 . LYS 26 26 4426 1 . ALA 27 27 4426 1 . PHE 28 28 4426 1 . ILE 29 29 4426 1 . GLU 30 30 4426 1 . VAL 31 31 4426 1 . GLY 32 32 4426 1 . GLN 33 33 4426 1 . LYS 34 34 4426 1 . VAL 35 35 4426 1 . ASN 36 36 4426 1 . VAL 37 37 4426 1 . GLY 38 38 4426 1 . ASP 39 39 4426 1 . THR 40 40 4426 1 . LEU 41 41 4426 1 . CYS 42 42 4426 1 . ILE 43 43 4426 1 . VAL 44 44 4426 1 . GLU 45 45 4426 1 . ALA 46 46 4426 1 . MET 47 47 4426 1 . LYS 48 48 4426 1 . MET 49 49 4426 1 . MET 50 50 4426 1 . ASN 51 51 4426 1 . GLN 52 52 4426 1 . ILE 53 53 4426 1 . GLU 54 54 4426 1 . ALA 55 55 4426 1 . ASP 56 56 4426 1 . LYS 57 57 4426 1 . SER 58 58 4426 1 . GLY 59 59 4426 1 . THR 60 60 4426 1 . VAL 61 61 4426 1 . LYS 62 62 4426 1 . ALA 63 63 4426 1 . ILE 64 64 4426 1 . LEU 65 65 4426 1 . VAL 66 66 4426 1 . GLU 67 67 4426 1 . SER 68 68 4426 1 . GLY 69 69 4426 1 . GLN 70 70 4426 1 . PRO 71 71 4426 1 . VAL 72 72 4426 1 . GLU 73 73 4426 1 . PHE 74 74 4426 1 . ASP 75 75 4426 1 . GLU 76 76 4426 1 . PRO 77 77 4426 1 . LEU 78 78 4426 1 . VAL 79 79 4426 1 . VAL 80 80 4426 1 . ILE 81 81 4426 1 . GLU 82 82 4426 1 stop_ save_ save_BTN _Entity.Sf_category entity _Entity.Sf_framecode BTN _Entity.Entry_ID 4426 _Entity.ID 2 _Entity.BMRB_code BTN _Entity.Name BIOTIN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BTN _Entity.Nonpolymer_comp_label $chem_comp_BTN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 244.311 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BIOTIN BMRB 4426 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BIOTIN BMRB 4426 2 BTN 'Three letter code' 4426 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BTN $chem_comp_BTN 4426 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BTN C10 4426 2 2 1 BTN C11 4426 2 3 1 BTN C2 4426 2 4 1 BTN C3 4426 2 5 1 BTN C4 4426 2 6 1 BTN C5 4426 2 7 1 BTN C6 4426 2 8 1 BTN C7 4426 2 9 1 BTN C8 4426 2 10 1 BTN C9 4426 2 11 1 BTN H101 4426 2 12 1 BTN H102 4426 2 13 1 BTN H2 4426 2 14 1 BTN H4 4426 2 15 1 BTN H5 4426 2 16 1 BTN H61 4426 2 17 1 BTN H62 4426 2 18 1 BTN H71 4426 2 19 1 BTN H72 4426 2 20 1 BTN H81 4426 2 21 1 BTN H82 4426 2 22 1 BTN H91 4426 2 23 1 BTN H92 4426 2 24 1 BTN HN1 4426 2 25 1 BTN HN2 4426 2 26 1 BTN HO2 4426 2 27 1 BTN N1 4426 2 28 1 BTN N2 4426 2 29 1 BTN O11 4426 2 30 1 BTN O12 4426 2 31 1 BTN O3 4426 2 32 1 BTN S1 4426 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4426 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $acc . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli BL21(DE3) . . . . . . . . . PTM53 . . 4426 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4426 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $acc . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . 4426 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BTN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BTN _Chem_comp.Entry_ID 4426 _Chem_comp.ID BTN _Chem_comp.Provenance PDB _Chem_comp.Name BIOTIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BTN _Chem_comp.PDB_code BTN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BTN _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N2 O3 S' _Chem_comp.Formula_weight 244.311 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DF8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 SMILES 'OpenEye OEToolkits' 1.5.0 4426 BTN C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4426 BTN InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 InChI InChI 1.03 4426 BTN O=C1NC2C(SCC2N1)CCCCC(=O)O SMILES ACDLabs 10.04 4426 BTN OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 SMILES_CANONICAL CACTVS 3.341 4426 BTN OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 SMILES CACTVS 3.341 4426 BTN YBJHBAHKTGYVGT-ZKWXMUAHSA-N InChIKey InChI 1.03 4426 BTN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4426 BTN '5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4426 BTN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 32.564 . 18.139 . 14.071 . 0.280 -0.183 5.072 1 . 4426 BTN O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 33.426 . 17.463 . 13.473 . 1.470 -0.024 4.941 2 . 4426 BTN O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 32.532 . 19.392 . 13.966 . -0.229 -0.480 6.277 3 . 4426 BTN C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 31.599 . 17.450 . 14.962 . -0.632 -0.049 3.880 4 . 4426 BTN C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 31.226 . 16.046 . 14.560 . 0.194 0.290 2.639 5 . 4426 BTN C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 30.516 . 16.036 . 13.200 . -0.732 0.426 1.429 6 . 4426 BTN C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 30.016 . 14.626 . 12.822 . 0.095 0.766 0.188 7 . 4426 BTN C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 29.208 . 14.551 . 11.545 . -0.831 0.903 -1.020 8 . 4426 BTN S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 27.511 . 15.228 . 11.703 . -1.643 -0.705 -1.418 9 . 4426 BTN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 27.167 . 14.650 . 10.023 . -1.808 -0.443 -3.237 10 . 4426 BTN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 27.736 . 13.248 . 9.974 . -0.564 0.420 -3.535 11 . 4426 BTN N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 26.885 . 12.181 . 10.497 . 0.545 -0.458 -3.938 12 . 4426 BTN C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 27.458 . 11.546 . 11.529 . 1.574 -0.273 -3.099 13 . 4426 BTN O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 26.977 . 10.602 . 12.205 . 2.627 -0.873 -3.199 14 . 4426 BTN N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 28.648 . 12.121 . 11.821 . 1.337 0.633 -2.141 15 . 4426 BTN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 28.967 . 13.206 . 10.901 . -0.024 1.165 -2.310 16 . 4426 BTN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 31.875 . 19.906 . 14.421 . 0.356 -0.566 7.042 17 . 4426 BTN H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 31.977 . 17.457 . 16.010 . -1.160 -0.989 3.719 18 . 4426 BTN H102 H102 H102 2H10 . H . . N 0 . . . 0 no no . . . . 30.679 . 18.069 . 15.078 . -1.355 0.746 4.064 19 . 4426 BTN H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 32.110 . 15.366 . 14.568 . 0.722 1.230 2.800 20 . 4426 BTN H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 30.617 . 15.540 . 15.345 . 0.917 -0.505 2.455 21 . 4426 BTN H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 29.687 . 16.781 . 13.170 . -1.260 -0.513 1.268 22 . 4426 BTN H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 31.165 . 16.463 . 12.400 . -1.454 1.222 1.613 23 . 4426 BTN H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 30.873 . 13.914 . 12.776 . 0.623 1.706 0.350 24 . 4426 BTN H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 29.439 . 14.183 . 13.667 . 0.817 -0.029 0.005 25 . 4426 BTN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 29.903 . 15.146 . 10.908 . -1.572 1.685 -0.856 26 . 4426 BTN H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 26.092 . 14.713 . 9.732 . -1.765 -1.391 -3.775 27 . 4426 BTN H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 27.553 . 15.324 . 9.223 . -2.725 0.096 -3.473 28 . 4426 BTN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 27.910 . 13.063 . 8.888 . -0.785 1.131 -4.331 29 . 4426 BTN HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 26.616 . 11.526 . 9.761 . 0.533 -1.072 -4.689 30 . 4426 BTN HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 29.211 . 11.791 . 12.604 . 1.962 0.896 -1.448 31 . 4426 BTN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 29.936 . 13.010 . 10.385 . 0.014 2.236 -2.510 32 . 4426 BTN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C11 O11 no N 1 . 4426 BTN 2 . SING C11 O12 no N 2 . 4426 BTN 3 . SING C11 C10 no N 3 . 4426 BTN 4 . SING O12 HO2 no N 4 . 4426 BTN 5 . SING C10 C9 no N 5 . 4426 BTN 6 . SING C10 H101 no N 6 . 4426 BTN 7 . SING C10 H102 no N 7 . 4426 BTN 8 . SING C9 C8 no N 8 . 4426 BTN 9 . SING C9 H91 no N 9 . 4426 BTN 10 . SING C9 H92 no N 10 . 4426 BTN 11 . SING C8 C7 no N 11 . 4426 BTN 12 . SING C8 H81 no N 12 . 4426 BTN 13 . SING C8 H82 no N 13 . 4426 BTN 14 . SING C7 C2 no N 14 . 4426 BTN 15 . SING C7 H71 no N 15 . 4426 BTN 16 . SING C7 H72 no N 16 . 4426 BTN 17 . SING C2 S1 no N 17 . 4426 BTN 18 . SING C2 C4 no N 18 . 4426 BTN 19 . SING C2 H2 no N 19 . 4426 BTN 20 . SING S1 C6 no N 20 . 4426 BTN 21 . SING C6 C5 no N 21 . 4426 BTN 22 . SING C6 H61 no N 22 . 4426 BTN 23 . SING C6 H62 no N 23 . 4426 BTN 24 . SING C5 N1 no N 24 . 4426 BTN 25 . SING C5 C4 no N 25 . 4426 BTN 26 . SING C5 H5 no N 26 . 4426 BTN 27 . SING N1 C3 no N 27 . 4426 BTN 28 . SING N1 HN1 no N 28 . 4426 BTN 29 . DOUB C3 O3 no N 29 . 4426 BTN 30 . SING C3 N2 no N 30 . 4426 BTN 31 . SING N2 C4 no N 31 . 4426 BTN 32 . SING N2 HN2 no N 32 . 4426 BTN 33 . SING C4 H4 no N 33 . 4426 BTN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4426 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ACETYL-COA CARBOXYLASE' . 1 $system_acc . . . . 3.0 . . mM . . . . 4426 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4426 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 4426 1 pH 6.8 0.2 na 4426 1 pressure 1 . atm 4426 1 temperature 303 1 K 4426 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4426 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4426 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4426 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker AMX . 500 . . . 4426 1 2 NMR_spectrometer_two Bruker AMX . 600 . . . 4426 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4426 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 2 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 3 15N-1H-HSQC . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 4 HNHA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 5 HNHB . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 6 15N-NOESY-HMQC . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 7 15N-TOCSY-HMQC . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 8 HNCACB . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 9 13C-NOESY-HSQC . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 10 HCCH-TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4426 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4426 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 4426 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4426 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4426 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 DQF-COSY 1 $sample_one . 4426 1 2 NOESY 1 $sample_one . 4426 1 3 15N-1H-HSQC 1 $sample_one . 4426 1 4 HNHA 1 $sample_one . 4426 1 5 HNHB 1 $sample_one . 4426 1 6 15N-NOESY-HMQC 1 $sample_one . 4426 1 7 15N-TOCSY-HMQC 1 $sample_one . 4426 1 8 HNCACB 1 $sample_one . 4426 1 9 13C-NOESY-HSQC 1 $sample_one . 4426 1 10 HCCH-TOCSY 1 $sample_one . 4426 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.282 0.01 . 1 . . . . . . . . . 4426 1 2 . 1 1 1 1 ALA HA H 1 4.336 0.01 . 1 . . . . . . . . . 4426 1 3 . 1 1 1 1 ALA HB1 H 1 1.454 0.01 . 1 . . . . . . . . . 4426 1 4 . 1 1 1 1 ALA HB2 H 1 1.454 0.01 . 1 . . . . . . . . . 4426 1 5 . 1 1 1 1 ALA HB3 H 1 1.454 0.01 . 1 . . . . . . . . . 4426 1 6 . 1 1 1 1 ALA CA C 13 52.747 0.15 . 1 . . . . . . . . . 4426 1 7 . 1 1 1 1 ALA CB C 13 19.311 0.15 . 1 . . . . . . . . . 4426 1 8 . 1 1 1 1 ALA N N 15 122.795 0.2 . 1 . . . . . . . . . 4426 1 9 . 1 1 2 2 ALA H H 1 8.211 0.01 . 1 . . . . . . . . . 4426 1 10 . 1 1 2 2 ALA HA H 1 4.301 0.01 . 1 . . . . . . . . . 4426 1 11 . 1 1 2 2 ALA HB1 H 1 1.435 0.01 . 1 . . . . . . . . . 4426 1 12 . 1 1 2 2 ALA HB2 H 1 1.435 0.01 . 1 . . . . . . . . . 4426 1 13 . 1 1 2 2 ALA HB3 H 1 1.435 0.01 . 1 . . . . . . . . . 4426 1 14 . 1 1 2 2 ALA CA C 13 52.848 0.15 . 1 . . . . . . . . . 4426 1 15 . 1 1 2 2 ALA CB C 13 19.496 0.15 . 1 . . . . . . . . . 4426 1 16 . 1 1 2 2 ALA N N 15 121.975 0.2 . 1 . . . . . . . . . 4426 1 17 . 1 1 3 3 GLU H H 1 8.298 0.01 . 1 . . . . . . . . . 4426 1 18 . 1 1 3 3 GLU HA H 1 4.368 0.01 . 1 . . . . . . . . . 4426 1 19 . 1 1 3 3 GLU CA C 13 56.416 0.15 . 1 . . . . . . . . . 4426 1 20 . 1 1 3 3 GLU N N 15 118.968 0.2 . 1 . . . . . . . . . 4426 1 21 . 1 1 4 4 ILE H H 1 8.066 0.01 . 1 . . . . . . . . . 4426 1 22 . 1 1 4 4 ILE HA H 1 4.226 0.01 . 1 . . . . . . . . . 4426 1 23 . 1 1 4 4 ILE HB H 1 1.894 0.01 . 1 . . . . . . . . . 4426 1 24 . 1 1 4 4 ILE HG12 H 1 1.538 0.01 . 2 . . . . . . . . . 4426 1 25 . 1 1 4 4 ILE HG13 H 1 1.192 0.01 . 2 . . . . . . . . . 4426 1 26 . 1 1 4 4 ILE HG21 H 1 0.911 0.01 . 1 . . . . . . . . . 4426 1 27 . 1 1 4 4 ILE HG22 H 1 0.911 0.01 . 1 . . . . . . . . . 4426 1 28 . 1 1 4 4 ILE HG23 H 1 0.911 0.01 . 1 . . . . . . . . . 4426 1 29 . 1 1 4 4 ILE HD11 H 1 0.868 0.01 . 1 . . . . . . . . . 4426 1 30 . 1 1 4 4 ILE HD12 H 1 0.868 0.01 . 1 . . . . . . . . . 4426 1 31 . 1 1 4 4 ILE HD13 H 1 0.868 0.01 . 1 . . . . . . . . . 4426 1 32 . 1 1 4 4 ILE CA C 13 61.461 0.15 . 1 . . . . . . . . . 4426 1 33 . 1 1 4 4 ILE CB C 13 39.109 0.15 . 1 . . . . . . . . . 4426 1 34 . 1 1 4 4 ILE CG1 C 13 27.466 0.15 . 1 . . . . . . . . . 4426 1 35 . 1 1 4 4 ILE CG2 C 13 17.884 0.15 . 1 . . . . . . . . . 4426 1 36 . 1 1 4 4 ILE CD1 C 13 13.403 0.15 . 1 . . . . . . . . . 4426 1 37 . 1 1 4 4 ILE N N 15 121.217 0.2 . 1 . . . . . . . . . 4426 1 38 . 1 1 5 5 SER H H 1 8.294 0.01 . 1 . . . . . . . . . 4426 1 39 . 1 1 5 5 SER HA H 1 4.577 0.01 . 1 . . . . . . . . . 4426 1 40 . 1 1 5 5 SER HB2 H 1 3.917 0.01 . 1 . . . . . . . . . 4426 1 41 . 1 1 5 5 SER HB3 H 1 3.917 0.01 . 1 . . . . . . . . . 4426 1 42 . 1 1 5 5 SER CA C 13 58.284 0.15 . 1 . . . . . . . . . 4426 1 43 . 1 1 5 5 SER CB C 13 64.256 0.15 . 1 . . . . . . . . . 4426 1 44 . 1 1 5 5 SER N N 15 119.332 0.2 . 1 . . . . . . . . . 4426 1 45 . 1 1 6 6 GLY H H 1 8.111 0.01 . 1 . . . . . . . . . 4426 1 46 . 1 1 6 6 GLY HA2 H 1 4.071 0.01 . 2 . . . . . . . . . 4426 1 47 . 1 1 6 6 GLY HA3 H 1 4.005 0.01 . 2 . . . . . . . . . 4426 1 48 . 1 1 6 6 GLY CA C 13 44.492 0.15 . 1 . . . . . . . . . 4426 1 49 . 1 1 6 6 GLY N N 15 108.669 0.2 . 1 . . . . . . . . . 4426 1 50 . 1 1 7 7 HIS H H 1 8.845 0.01 . 1 . . . . . . . . . 4426 1 51 . 1 1 7 7 HIS HA H 1 4.860 0.01 . 1 . . . . . . . . . 4426 1 52 . 1 1 7 7 HIS HB2 H 1 3.490 0.01 . 2 . . . . . . . . . 4426 1 53 . 1 1 7 7 HIS HB3 H 1 3.176 0.01 . 2 . . . . . . . . . 4426 1 54 . 1 1 7 7 HIS HD2 H 1 6.695 0.01 . 1 . . . . . . . . . 4426 1 55 . 1 1 7 7 HIS HE1 H 1 8.644 0.01 . 1 . . . . . . . . . 4426 1 56 . 1 1 7 7 HIS CA C 13 55.513 0.15 . 1 . . . . . . . . . 4426 1 57 . 1 1 7 7 HIS CB C 13 29.326 0.15 . 1 . . . . . . . . . 4426 1 58 . 1 1 7 7 HIS CD2 C 13 119.155 0.15 . 1 . . . . . . . . . 4426 1 59 . 1 1 7 7 HIS CE1 C 13 137.527 0.15 . 1 . . . . . . . . . 4426 1 60 . 1 1 7 7 HIS N N 15 119.071 0.2 . 1 . . . . . . . . . 4426 1 61 . 1 1 8 8 ILE H H 1 8.517 0.01 . 1 . . . . . . . . . 4426 1 62 . 1 1 8 8 ILE HA H 1 4.450 0.01 . 1 . . . . . . . . . 4426 1 63 . 1 1 8 8 ILE HB H 1 1.690 0.01 . 1 . . . . . . . . . 4426 1 64 . 1 1 8 8 ILE HG12 H 1 1.629 0.01 . 2 . . . . . . . . . 4426 1 65 . 1 1 8 8 ILE HG13 H 1 0.941 0.01 . 2 . . . . . . . . . 4426 1 66 . 1 1 8 8 ILE HG21 H 1 0.660 0.01 . 1 . . . . . . . . . 4426 1 67 . 1 1 8 8 ILE HG22 H 1 0.660 0.01 . 1 . . . . . . . . . 4426 1 68 . 1 1 8 8 ILE HG23 H 1 0.660 0.01 . 1 . . . . . . . . . 4426 1 69 . 1 1 8 8 ILE HD11 H 1 0.799 0.01 . 1 . . . . . . . . . 4426 1 70 . 1 1 8 8 ILE HD12 H 1 0.799 0.01 . 1 . . . . . . . . . 4426 1 71 . 1 1 8 8 ILE HD13 H 1 0.799 0.01 . 1 . . . . . . . . . 4426 1 72 . 1 1 8 8 ILE CA C 13 60.823 0.15 . 1 . . . . . . . . . 4426 1 73 . 1 1 8 8 ILE CB C 13 39.367 0.15 . 1 . . . . . . . . . 4426 1 74 . 1 1 8 8 ILE CG1 C 13 28.409 0.15 . 1 . . . . . . . . . 4426 1 75 . 1 1 8 8 ILE CG2 C 13 18.701 0.15 . 1 . . . . . . . . . 4426 1 76 . 1 1 8 8 ILE CD1 C 13 13.413 0.15 . 1 . . . . . . . . . 4426 1 77 . 1 1 8 8 ILE N N 15 127.561 0.2 . 1 . . . . . . . . . 4426 1 78 . 1 1 9 9 VAL H H 1 9.014 0.01 . 1 . . . . . . . . . 4426 1 79 . 1 1 9 9 VAL HA H 1 4.108 0.01 . 1 . . . . . . . . . 4426 1 80 . 1 1 9 9 VAL HB H 1 1.953 0.01 . 1 . . . . . . . . . 4426 1 81 . 1 1 9 9 VAL HG11 H 1 1.038 0.01 . 2 . . . . . . . . . 4426 1 82 . 1 1 9 9 VAL HG12 H 1 1.038 0.01 . 2 . . . . . . . . . 4426 1 83 . 1 1 9 9 VAL HG13 H 1 1.038 0.01 . 2 . . . . . . . . . 4426 1 84 . 1 1 9 9 VAL CA C 13 62.465 0.15 . 1 . . . . . . . . . 4426 1 85 . 1 1 9 9 VAL CB C 13 32.768 0.15 . 1 . . . . . . . . . 4426 1 86 . 1 1 9 9 VAL CG1 C 13 20.921 0.15 . 2 . . . . . . . . . 4426 1 87 . 1 1 9 9 VAL CG2 C 13 20.656 0.15 . 2 . . . . . . . . . 4426 1 88 . 1 1 9 9 VAL N N 15 128.028 0.2 . 1 . . . . . . . . . 4426 1 89 . 1 1 10 10 ARG H H 1 8.861 0.01 . 1 . . . . . . . . . 4426 1 90 . 1 1 10 10 ARG HA H 1 4.827 0.01 . 1 . . . . . . . . . 4426 1 91 . 1 1 10 10 ARG HB2 H 1 1.414 0.01 . 2 . . . . . . . . . 4426 1 92 . 1 1 10 10 ARG HB3 H 1 1.131 0.01 . 2 . . . . . . . . . 4426 1 93 . 1 1 10 10 ARG HG2 H 1 1.408 0.01 . 2 . . . . . . . . . 4426 1 94 . 1 1 10 10 ARG HG3 H 1 0.940 0.01 . 2 . . . . . . . . . 4426 1 95 . 1 1 10 10 ARG HD2 H 1 3.021 0.01 . 2 . . . . . . . . . 4426 1 96 . 1 1 10 10 ARG HD3 H 1 2.956 0.01 . 2 . . . . . . . . . 4426 1 97 . 1 1 10 10 ARG CA C 13 54.226 0.15 . 1 . . . . . . . . . 4426 1 98 . 1 1 10 10 ARG CB C 13 33.129 0.15 . 1 . . . . . . . . . 4426 1 99 . 1 1 10 10 ARG CG C 13 29.915 0.15 . 1 . . . . . . . . . 4426 1 100 . 1 1 10 10 ARG CD C 13 42.957 0.15 . 1 . . . . . . . . . 4426 1 101 . 1 1 10 10 ARG N N 15 128.205 0.2 . 1 . . . . . . . . . 4426 1 102 . 1 1 11 11 SER H H 1 8.496 0.01 . 1 . . . . . . . . . 4426 1 103 . 1 1 11 11 SER HA H 1 4.537 0.01 . 1 . . . . . . . . . 4426 1 104 . 1 1 11 11 SER HB2 H 1 4.543 0.01 . 2 . . . . . . . . . 4426 1 105 . 1 1 11 11 SER HB3 H 1 3.854 0.01 . 2 . . . . . . . . . 4426 1 106 . 1 1 11 11 SER CA C 13 56.336 0.15 . 1 . . . . . . . . . 4426 1 107 . 1 1 11 11 SER CB C 13 64.786 0.15 . 1 . . . . . . . . . 4426 1 108 . 1 1 11 11 SER N N 15 112.613 0.2 . 1 . . . . . . . . . 4426 1 109 . 1 1 12 12 PRO HA H 1 4.885 0.01 . 1 . . . . . . . . . 4426 1 110 . 1 1 12 12 PRO HB2 H 1 2.385 0.01 . 2 . . . . . . . . . 4426 1 111 . 1 1 12 12 PRO HB3 H 1 2.313 0.01 . 2 . . . . . . . . . 4426 1 112 . 1 1 12 12 PRO HG2 H 1 2.265 0.01 . 2 . . . . . . . . . 4426 1 113 . 1 1 12 12 PRO HG3 H 1 1.878 0.01 . 2 . . . . . . . . . 4426 1 114 . 1 1 12 12 PRO HD2 H 1 4.131 0.01 . 2 . . . . . . . . . 4426 1 115 . 1 1 12 12 PRO HD3 H 1 3.821 0.01 . 2 . . . . . . . . . 4426 1 116 . 1 1 12 12 PRO CA C 13 63.555 0.15 . 1 . . . . . . . . . 4426 1 117 . 1 1 12 12 PRO CB C 13 32.139 0.15 . 1 . . . . . . . . . 4426 1 118 . 1 1 12 12 PRO CG C 13 26.673 0.15 . 1 . . . . . . . . . 4426 1 119 . 1 1 12 12 PRO CD C 13 50.896 0.15 . 1 . . . . . . . . . 4426 1 120 . 1 1 13 13 MET H H 1 7.869 0.01 . 1 . . . . . . . . . 4426 1 121 . 1 1 13 13 MET HA H 1 4.995 0.01 . 1 . . . . . . . . . 4426 1 122 . 1 1 13 13 MET HB2 H 1 2.279 0.01 . 2 . . . . . . . . . 4426 1 123 . 1 1 13 13 MET HB3 H 1 2.112 0.01 . 2 . . . . . . . . . 4426 1 124 . 1 1 13 13 MET HG2 H 1 2.277 0.01 . 2 . . . . . . . . . 4426 1 125 . 1 1 13 13 MET HG3 H 1 2.145 0.01 . 2 . . . . . . . . . 4426 1 126 . 1 1 13 13 MET CA C 13 55.462 0.15 . 1 . . . . . . . . . 4426 1 127 . 1 1 13 13 MET CB C 13 34.818 0.15 . 1 . . . . . . . . . 4426 1 128 . 1 1 13 13 MET CG C 13 30.346 0.15 . 1 . . . . . . . . . 4426 1 129 . 1 1 13 13 MET N N 15 114.391 0.2 . 1 . . . . . . . . . 4426 1 130 . 1 1 14 14 VAL H H 1 8.144 0.01 . 1 . . . . . . . . . 4426 1 131 . 1 1 14 14 VAL HA H 1 4.403 0.01 . 1 . . . . . . . . . 4426 1 132 . 1 1 14 14 VAL HB H 1 2.051 0.01 . 1 . . . . . . . . . 4426 1 133 . 1 1 14 14 VAL HG11 H 1 1.252 0.01 . 2 . . . . . . . . . 4426 1 134 . 1 1 14 14 VAL HG12 H 1 1.252 0.01 . 2 . . . . . . . . . 4426 1 135 . 1 1 14 14 VAL HG13 H 1 1.252 0.01 . 2 . . . . . . . . . 4426 1 136 . 1 1 14 14 VAL CA C 13 61.890 0.15 . 1 . . . . . . . . . 4426 1 137 . 1 1 14 14 VAL CB C 13 32.942 0.15 . 1 . . . . . . . . . 4426 1 138 . 1 1 14 14 VAL CG1 C 13 23.088 0.15 . 2 . . . . . . . . . 4426 1 139 . 1 1 14 14 VAL CG2 C 13 21.478 0.15 . 2 . . . . . . . . . 4426 1 140 . 1 1 14 14 VAL N N 15 120.561 0.2 . 1 . . . . . . . . . 4426 1 141 . 1 1 15 15 GLY H H 1 7.958 0.01 . 1 . . . . . . . . . 4426 1 142 . 1 1 15 15 GLY HA2 H 1 4.210 0.01 . 1 . . . . . . . . . 4426 1 143 . 1 1 15 15 GLY HA3 H 1 4.210 0.01 . 1 . . . . . . . . . 4426 1 144 . 1 1 15 15 GLY CA C 13 46.394 0.15 . 1 . . . . . . . . . 4426 1 145 . 1 1 15 15 GLY N N 15 112.031 0.2 . 1 . . . . . . . . . 4426 1 146 . 1 1 16 16 THR H H 1 9.441 0.01 . 1 . . . . . . . . . 4426 1 147 . 1 1 16 16 THR HA H 1 4.758 0.01 . 1 . . . . . . . . . 4426 1 148 . 1 1 16 16 THR HB H 1 4.151 0.01 . 1 . . . . . . . . . 4426 1 149 . 1 1 16 16 THR HG21 H 1 0.826 0.01 . 1 . . . . . . . . . 4426 1 150 . 1 1 16 16 THR HG22 H 1 0.826 0.01 . 1 . . . . . . . . . 4426 1 151 . 1 1 16 16 THR HG23 H 1 0.826 0.01 . 1 . . . . . . . . . 4426 1 152 . 1 1 16 16 THR CA C 13 63.159 0.15 . 1 . . . . . . . . . 4426 1 153 . 1 1 16 16 THR CB C 13 70.326 0.15 . 1 . . . . . . . . . 4426 1 154 . 1 1 16 16 THR CG2 C 13 21.532 0.15 . 1 . . . . . . . . . 4426 1 155 . 1 1 16 16 THR N N 15 120.056 0.2 . 1 . . . . . . . . . 4426 1 156 . 1 1 17 17 PHE H H 1 8.814 0.01 . 1 . . . . . . . . . 4426 1 157 . 1 1 17 17 PHE HA H 1 4.996 0.01 . 1 . . . . . . . . . 4426 1 158 . 1 1 17 17 PHE HB2 H 1 3.149 0.01 . 2 . . . . . . . . . 4426 1 159 . 1 1 17 17 PHE HB3 H 1 3.010 0.01 . 2 . . . . . . . . . 4426 1 160 . 1 1 17 17 PHE HD1 H 1 7.046 0.01 . 1 . . . . . . . . . 4426 1 161 . 1 1 17 17 PHE HD2 H 1 7.046 0.01 . 1 . . . . . . . . . 4426 1 162 . 1 1 17 17 PHE HE1 H 1 7.317 0.01 . 1 . . . . . . . . . 4426 1 163 . 1 1 17 17 PHE HE2 H 1 7.317 0.01 . 1 . . . . . . . . . 4426 1 164 . 1 1 17 17 PHE HZ H 1 6.878 0.01 . 1 . . . . . . . . . 4426 1 165 . 1 1 17 17 PHE CA C 13 58.126 0.15 . 1 . . . . . . . . . 4426 1 166 . 1 1 17 17 PHE CB C 13 42.291 0.15 . 1 . . . . . . . . . 4426 1 167 . 1 1 17 17 PHE CD1 C 13 131.769 0.15 . 1 . . . . . . . . . 4426 1 168 . 1 1 17 17 PHE CD2 C 13 131.769 0.15 . 1 . . . . . . . . . 4426 1 169 . 1 1 17 17 PHE CE1 C 13 131.735 0.15 . 1 . . . . . . . . . 4426 1 170 . 1 1 17 17 PHE CE2 C 13 131.735 0.15 . 1 . . . . . . . . . 4426 1 171 . 1 1 17 17 PHE CZ C 13 127.276 0.15 . 1 . . . . . . . . . 4426 1 172 . 1 1 17 17 PHE N N 15 129.130 0.2 . 1 . . . . . . . . . 4426 1 173 . 1 1 18 18 TYR H H 1 9.065 0.01 . 1 . . . . . . . . . 4426 1 174 . 1 1 18 18 TYR HA H 1 4.867 0.01 . 1 . . . . . . . . . 4426 1 175 . 1 1 18 18 TYR HB2 H 1 3.144 0.01 . 2 . . . . . . . . . 4426 1 176 . 1 1 18 18 TYR HB3 H 1 2.521 0.01 . 2 . . . . . . . . . 4426 1 177 . 1 1 18 18 TYR HD1 H 1 7.060 0.01 . 1 . . . . . . . . . 4426 1 178 . 1 1 18 18 TYR HD2 H 1 7.060 0.01 . 1 . . . . . . . . . 4426 1 179 . 1 1 18 18 TYR HE1 H 1 6.812 0.01 . 1 . . . . . . . . . 4426 1 180 . 1 1 18 18 TYR HE2 H 1 6.812 0.01 . 1 . . . . . . . . . 4426 1 181 . 1 1 18 18 TYR CA C 13 58.399 0.15 . 1 . . . . . . . . . 4426 1 182 . 1 1 18 18 TYR CB C 13 43.706 0.15 . 1 . . . . . . . . . 4426 1 183 . 1 1 18 18 TYR CD1 C 13 133.247 0.15 . 1 . . . . . . . . . 4426 1 184 . 1 1 18 18 TYR CD2 C 13 133.247 0.15 . 1 . . . . . . . . . 4426 1 185 . 1 1 18 18 TYR CE1 C 13 117.787 0.15 . 1 . . . . . . . . . 4426 1 186 . 1 1 18 18 TYR CE2 C 13 117.787 0.15 . 1 . . . . . . . . . 4426 1 187 . 1 1 18 18 TYR N N 15 121.658 0.2 . 1 . . . . . . . . . 4426 1 188 . 1 1 19 19 ARG H H 1 8.644 0.01 . 1 . . . . . . . . . 4426 1 189 . 1 1 19 19 ARG HA H 1 4.286 0.01 . 1 . . . . . . . . . 4426 1 190 . 1 1 19 19 ARG HB2 H 1 2.277 0.01 . 2 . . . . . . . . . 4426 1 191 . 1 1 19 19 ARG HB3 H 1 2.123 0.01 . 2 . . . . . . . . . 4426 1 192 . 1 1 19 19 ARG HG2 H 1 2.365 0.01 . 2 . . . . . . . . . 4426 1 193 . 1 1 19 19 ARG HG3 H 1 1.821 0.01 . 2 . . . . . . . . . 4426 1 194 . 1 1 19 19 ARG HD2 H 1 3.894 0.01 . 2 . . . . . . . . . 4426 1 195 . 1 1 19 19 ARG HD3 H 1 3.497 0.01 . 2 . . . . . . . . . 4426 1 196 . 1 1 19 19 ARG CA C 13 55.474 0.15 . 1 . . . . . . . . . 4426 1 197 . 1 1 19 19 ARG CB C 13 31.751 0.15 . 1 . . . . . . . . . 4426 1 198 . 1 1 19 19 ARG CG C 13 27.088 0.15 . 1 . . . . . . . . . 4426 1 199 . 1 1 19 19 ARG CD C 13 41.903 0.15 . 1 . . . . . . . . . 4426 1 200 . 1 1 19 19 ARG N N 15 117.266 0.2 . 1 . . . . . . . . . 4426 1 201 . 1 1 20 20 THR H H 1 7.585 0.01 . 1 . . . . . . . . . 4426 1 202 . 1 1 20 20 THR HA H 1 4.347 0.01 . 1 . . . . . . . . . 4426 1 203 . 1 1 20 20 THR HB H 1 4.317 0.01 . 1 . . . . . . . . . 4426 1 204 . 1 1 20 20 THR HG21 H 1 1.052 0.01 . 1 . . . . . . . . . 4426 1 205 . 1 1 20 20 THR HG22 H 1 1.052 0.01 . 1 . . . . . . . . . 4426 1 206 . 1 1 20 20 THR HG23 H 1 1.052 0.01 . 1 . . . . . . . . . 4426 1 207 . 1 1 20 20 THR CA C 13 57.332 0.15 . 1 . . . . . . . . . 4426 1 208 . 1 1 20 20 THR CB C 13 70.264 0.15 . 1 . . . . . . . . . 4426 1 209 . 1 1 20 20 THR CG2 C 13 23.128 0.15 . 1 . . . . . . . . . 4426 1 210 . 1 1 20 20 THR N N 15 107.175 0.2 . 1 . . . . . . . . . 4426 1 211 . 1 1 21 21 PRO HA H 1 4.305 0.01 . 1 . . . . . . . . . 4426 1 212 . 1 1 21 21 PRO HB2 H 1 2.305 0.01 . 2 . . . . . . . . . 4426 1 213 . 1 1 21 21 PRO HB3 H 1 1.977 0.01 . 2 . . . . . . . . . 4426 1 214 . 1 1 21 21 PRO HG2 H 1 1.772 0.01 . 2 . . . . . . . . . 4426 1 215 . 1 1 21 21 PRO HG3 H 1 1.701 0.01 . 2 . . . . . . . . . 4426 1 216 . 1 1 21 21 PRO HD2 H 1 3.468 0.01 . 2 . . . . . . . . . 4426 1 217 . 1 1 21 21 PRO HD3 H 1 1.970 0.01 . 2 . . . . . . . . . 4426 1 218 . 1 1 21 21 PRO CA C 13 63.785 0.15 . 1 . . . . . . . . . 4426 1 219 . 1 1 21 21 PRO CB C 13 31.427 0.15 . 1 . . . . . . . . . 4426 1 220 . 1 1 21 21 PRO CG C 13 26.563 0.15 . 1 . . . . . . . . . 4426 1 221 . 1 1 21 21 PRO CD C 13 50.184 0.15 . 1 . . . . . . . . . 4426 1 222 . 1 1 22 22 SER H H 1 7.140 0.01 . 1 . . . . . . . . . 4426 1 223 . 1 1 22 22 SER HA H 1 4.756 0.01 . 1 . . . . . . . . . 4426 1 224 . 1 1 22 22 SER HB2 H 1 3.980 0.01 . 2 . . . . . . . . . 4426 1 225 . 1 1 22 22 SER HB3 H 1 3.858 0.01 . 2 . . . . . . . . . 4426 1 226 . 1 1 22 22 SER CA C 13 56.692 0.15 . 1 . . . . . . . . . 4426 1 227 . 1 1 22 22 SER CB C 13 62.579 0.15 . 1 . . . . . . . . . 4426 1 228 . 1 1 22 22 SER N N 15 110.326 0.2 . 1 . . . . . . . . . 4426 1 229 . 1 1 23 23 PRO HA H 1 4.334 0.01 . 1 . . . . . . . . . 4426 1 230 . 1 1 23 23 PRO HB2 H 1 2.412 0.01 . 2 . . . . . . . . . 4426 1 231 . 1 1 23 23 PRO HB3 H 1 1.880 0.01 . 2 . . . . . . . . . 4426 1 232 . 1 1 23 23 PRO HG2 H 1 2.080 0.01 . 2 . . . . . . . . . 4426 1 233 . 1 1 23 23 PRO HG3 H 1 1.970 0.01 . 2 . . . . . . . . . 4426 1 234 . 1 1 23 23 PRO CA C 13 65.702 0.15 . 1 . . . . . . . . . 4426 1 235 . 1 1 23 23 PRO CB C 13 32.145 0.15 . 1 . . . . . . . . . 4426 1 236 . 1 1 23 23 PRO CG C 13 27.660 0.15 . 1 . . . . . . . . . 4426 1 237 . 1 1 24 24 ASP H H 1 8.447 0.01 . 1 . . . . . . . . . 4426 1 238 . 1 1 24 24 ASP HA H 1 4.656 0.01 . 1 . . . . . . . . . 4426 1 239 . 1 1 24 24 ASP HB2 H 1 2.782 0.01 . 1 . . . . . . . . . 4426 1 240 . 1 1 24 24 ASP HB3 H 1 2.782 0.01 . 1 . . . . . . . . . 4426 1 241 . 1 1 24 24 ASP CA C 13 53.921 0.15 . 1 . . . . . . . . . 4426 1 242 . 1 1 24 24 ASP CB C 13 40.437 0.15 . 1 . . . . . . . . . 4426 1 243 . 1 1 24 24 ASP N N 15 114.169 0.2 . 1 . . . . . . . . . 4426 1 244 . 1 1 25 25 ALA H H 1 7.276 0.01 . 1 . . . . . . . . . 4426 1 245 . 1 1 25 25 ALA HA H 1 4.533 0.01 . 1 . . . . . . . . . 4426 1 246 . 1 1 25 25 ALA HB1 H 1 1.361 0.01 . 1 . . . . . . . . . 4426 1 247 . 1 1 25 25 ALA HB2 H 1 1.361 0.01 . 1 . . . . . . . . . 4426 1 248 . 1 1 25 25 ALA HB3 H 1 1.361 0.01 . 1 . . . . . . . . . 4426 1 249 . 1 1 25 25 ALA CA C 13 51.058 0.15 . 1 . . . . . . . . . 4426 1 250 . 1 1 25 25 ALA CB C 13 22.778 0.15 . 1 . . . . . . . . . 4426 1 251 . 1 1 25 25 ALA N N 15 122.335 0.2 . 1 . . . . . . . . . 4426 1 252 . 1 1 26 26 LYS H H 1 7.999 0.01 . 1 . . . . . . . . . 4426 1 253 . 1 1 26 26 LYS HA H 1 4.205 0.01 . 1 . . . . . . . . . 4426 1 254 . 1 1 26 26 LYS HG2 H 1 1.574 0.01 . 1 . . . . . . . . . 4426 1 255 . 1 1 26 26 LYS HG3 H 1 1.574 0.01 . 1 . . . . . . . . . 4426 1 256 . 1 1 26 26 LYS HD2 H 1 1.759 0.01 . 1 . . . . . . . . . 4426 1 257 . 1 1 26 26 LYS HD3 H 1 1.759 0.01 . 1 . . . . . . . . . 4426 1 258 . 1 1 26 26 LYS HE2 H 1 3.097 0.01 . 1 . . . . . . . . . 4426 1 259 . 1 1 26 26 LYS HE3 H 1 3.097 0.01 . 1 . . . . . . . . . 4426 1 260 . 1 1 26 26 LYS CA C 13 56.102 0.15 . 1 . . . . . . . . . 4426 1 261 . 1 1 26 26 LYS CG C 13 24.840 0.15 . 1 . . . . . . . . . 4426 1 262 . 1 1 26 26 LYS CD C 13 29.264 0.15 . 1 . . . . . . . . . 4426 1 263 . 1 1 26 26 LYS CE C 13 42.329 0.15 . 1 . . . . . . . . . 4426 1 264 . 1 1 26 26 LYS N N 15 117.788 0.2 . 1 . . . . . . . . . 4426 1 265 . 1 1 27 27 ALA H H 1 8.489 0.01 . 1 . . . . . . . . . 4426 1 266 . 1 1 27 27 ALA HA H 1 4.020 0.01 . 1 . . . . . . . . . 4426 1 267 . 1 1 27 27 ALA HB1 H 1 1.548 0.01 . 1 . . . . . . . . . 4426 1 268 . 1 1 27 27 ALA HB2 H 1 1.548 0.01 . 1 . . . . . . . . . 4426 1 269 . 1 1 27 27 ALA HB3 H 1 1.548 0.01 . 1 . . . . . . . . . 4426 1 270 . 1 1 27 27 ALA CA C 13 52.620 0.15 . 1 . . . . . . . . . 4426 1 271 . 1 1 27 27 ALA CB C 13 19.532 0.15 . 1 . . . . . . . . . 4426 1 272 . 1 1 27 27 ALA N N 15 122.926 0.2 . 1 . . . . . . . . . 4426 1 273 . 1 1 28 28 PHE H H 1 7.781 0.01 . 1 . . . . . . . . . 4426 1 274 . 1 1 28 28 PHE HA H 1 4.255 0.01 . 1 . . . . . . . . . 4426 1 275 . 1 1 28 28 PHE HB2 H 1 3.440 0.01 . 2 . . . . . . . . . 4426 1 276 . 1 1 28 28 PHE HB3 H 1 2.697 0.01 . 2 . . . . . . . . . 4426 1 277 . 1 1 28 28 PHE HD1 H 1 7.199 0.01 . 1 . . . . . . . . . 4426 1 278 . 1 1 28 28 PHE HD2 H 1 7.199 0.01 . 1 . . . . . . . . . 4426 1 279 . 1 1 28 28 PHE HE1 H 1 7.117 0.01 . 1 . . . . . . . . . 4426 1 280 . 1 1 28 28 PHE HE2 H 1 7.117 0.01 . 1 . . . . . . . . . 4426 1 281 . 1 1 28 28 PHE CA C 13 62.090 0.15 . 1 . . . . . . . . . 4426 1 282 . 1 1 28 28 PHE CB C 13 40.589 0.15 . 1 . . . . . . . . . 4426 1 283 . 1 1 28 28 PHE CD1 C 13 132.309 0.15 . 1 . . . . . . . . . 4426 1 284 . 1 1 28 28 PHE CD2 C 13 132.309 0.15 . 1 . . . . . . . . . 4426 1 285 . 1 1 28 28 PHE CE1 C 13 130.593 0.15 . 1 . . . . . . . . . 4426 1 286 . 1 1 28 28 PHE CE2 C 13 130.593 0.15 . 1 . . . . . . . . . 4426 1 287 . 1 1 28 28 PHE N N 15 116.770 0.2 . 1 . . . . . . . . . 4426 1 288 . 1 1 29 29 ILE H H 1 7.725 0.01 . 1 . . . . . . . . . 4426 1 289 . 1 1 29 29 ILE HA H 1 5.241 0.01 . 1 . . . . . . . . . 4426 1 290 . 1 1 29 29 ILE HB H 1 1.780 0.01 . 1 . . . . . . . . . 4426 1 291 . 1 1 29 29 ILE HG12 H 1 1.700 0.01 . 2 . . . . . . . . . 4426 1 292 . 1 1 29 29 ILE HG13 H 1 1.594 0.01 . 2 . . . . . . . . . 4426 1 293 . 1 1 29 29 ILE HG21 H 1 1.126 0.01 . 1 . . . . . . . . . 4426 1 294 . 1 1 29 29 ILE HG22 H 1 1.126 0.01 . 1 . . . . . . . . . 4426 1 295 . 1 1 29 29 ILE HG23 H 1 1.126 0.01 . 1 . . . . . . . . . 4426 1 296 . 1 1 29 29 ILE HD11 H 1 1.008 0.01 . 1 . . . . . . . . . 4426 1 297 . 1 1 29 29 ILE HD12 H 1 1.008 0.01 . 1 . . . . . . . . . 4426 1 298 . 1 1 29 29 ILE HD13 H 1 1.008 0.01 . 1 . . . . . . . . . 4426 1 299 . 1 1 29 29 ILE CA C 13 58.514 0.15 . 1 . . . . . . . . . 4426 1 300 . 1 1 29 29 ILE CB C 13 44.563 0.15 . 1 . . . . . . . . . 4426 1 301 . 1 1 29 29 ILE CG1 C 13 25.908 0.15 . 1 . . . . . . . . . 4426 1 302 . 1 1 29 29 ILE CG2 C 13 20.117 0.15 . 1 . . . . . . . . . 4426 1 303 . 1 1 29 29 ILE CD1 C 13 16.455 0.15 . 1 . . . . . . . . . 4426 1 304 . 1 1 29 29 ILE N N 15 105.302 0.2 . 1 . . . . . . . . . 4426 1 305 . 1 1 30 30 GLU H H 1 7.352 0.01 . 1 . . . . . . . . . 4426 1 306 . 1 1 30 30 GLU HA H 1 4.603 0.01 . 1 . . . . . . . . . 4426 1 307 . 1 1 30 30 GLU HB2 H 1 2.192 0.01 . 2 . . . . . . . . . 4426 1 308 . 1 1 30 30 GLU HB3 H 1 1.761 0.01 . 2 . . . . . . . . . 4426 1 309 . 1 1 30 30 GLU HG2 H 1 2.443 0.01 . 2 . . . . . . . . . 4426 1 310 . 1 1 30 30 GLU HG3 H 1 2.371 0.01 . 2 . . . . . . . . . 4426 1 311 . 1 1 30 30 GLU CA C 13 53.797 0.15 . 1 . . . . . . . . . 4426 1 312 . 1 1 30 30 GLU CB C 13 33.385 0.15 . 1 . . . . . . . . . 4426 1 313 . 1 1 30 30 GLU CG C 13 34.633 0.15 . 1 . . . . . . . . . 4426 1 314 . 1 1 30 30 GLU N N 15 116.345 0.2 . 1 . . . . . . . . . 4426 1 315 . 1 1 31 31 VAL H H 1 9.062 0.01 . 1 . . . . . . . . . 4426 1 316 . 1 1 31 31 VAL HA H 1 3.459 0.01 . 1 . . . . . . . . . 4426 1 317 . 1 1 31 31 VAL HB H 1 2.057 0.01 . 1 . . . . . . . . . 4426 1 318 . 1 1 31 31 VAL HG11 H 1 1.082 0.01 . 2 . . . . . . . . . 4426 1 319 . 1 1 31 31 VAL HG12 H 1 1.082 0.01 . 2 . . . . . . . . . 4426 1 320 . 1 1 31 31 VAL HG13 H 1 1.082 0.01 . 2 . . . . . . . . . 4426 1 321 . 1 1 31 31 VAL CA C 13 66.214 0.15 . 1 . . . . . . . . . 4426 1 322 . 1 1 31 31 VAL CB C 13 31.566 0.15 . 1 . . . . . . . . . 4426 1 323 . 1 1 31 31 VAL CG1 C 13 23.121 0.15 . 2 . . . . . . . . . 4426 1 324 . 1 1 31 31 VAL CG2 C 13 21.707 0.15 . 2 . . . . . . . . . 4426 1 325 . 1 1 31 31 VAL N N 15 121.436 0.2 . 1 . . . . . . . . . 4426 1 326 . 1 1 32 32 GLY H H 1 9.331 0.01 . 1 . . . . . . . . . 4426 1 327 . 1 1 32 32 GLY HA2 H 1 4.528 0.01 . 2 . . . . . . . . . 4426 1 328 . 1 1 32 32 GLY HA3 H 1 3.623 0.01 . 2 . . . . . . . . . 4426 1 329 . 1 1 32 32 GLY CA C 13 44.909 0.15 . 1 . . . . . . . . . 4426 1 330 . 1 1 32 32 GLY N N 15 115.731 0.2 . 1 . . . . . . . . . 4426 1 331 . 1 1 33 33 GLN H H 1 7.900 0.01 . 1 . . . . . . . . . 4426 1 332 . 1 1 33 33 GLN HA H 1 4.455 0.01 . 1 . . . . . . . . . 4426 1 333 . 1 1 33 33 GLN HB2 H 1 2.452 0.01 . 2 . . . . . . . . . 4426 1 334 . 1 1 33 33 GLN HB3 H 1 2.135 0.01 . 2 . . . . . . . . . 4426 1 335 . 1 1 33 33 GLN HG2 H 1 2.675 0.01 . 2 . . . . . . . . . 4426 1 336 . 1 1 33 33 GLN HG3 H 1 2.497 0.01 . 2 . . . . . . . . . 4426 1 337 . 1 1 33 33 GLN HE21 H 1 7.765 0.01 . 2 . . . . . . . . . 4426 1 338 . 1 1 33 33 GLN HE22 H 1 7.109 0.01 . 2 . . . . . . . . . 4426 1 339 . 1 1 33 33 GLN CA C 13 56.386 0.15 . 1 . . . . . . . . . 4426 1 340 . 1 1 33 33 GLN CB C 13 31.554 0.15 . 1 . . . . . . . . . 4426 1 341 . 1 1 33 33 GLN CG C 13 33.902 0.15 . 1 . . . . . . . . . 4426 1 342 . 1 1 33 33 GLN N N 15 120.838 0.2 . 1 . . . . . . . . . 4426 1 343 . 1 1 33 33 GLN NE2 N 15 111.785 0.2 . 1 . . . . . . . . . 4426 1 344 . 1 1 34 34 LYS H H 1 8.756 0.01 . 1 . . . . . . . . . 4426 1 345 . 1 1 34 34 LYS HA H 1 5.006 0.01 . 1 . . . . . . . . . 4426 1 346 . 1 1 34 34 LYS HB2 H 1 1.882 0.01 . 2 . . . . . . . . . 4426 1 347 . 1 1 34 34 LYS HB3 H 1 1.729 0.01 . 2 . . . . . . . . . 4426 1 348 . 1 1 34 34 LYS HG2 H 1 1.565 0.01 . 2 . . . . . . . . . 4426 1 349 . 1 1 34 34 LYS HG3 H 1 1.500 0.01 . 2 . . . . . . . . . 4426 1 350 . 1 1 34 34 LYS HD2 H 1 1.729 0.01 . 1 . . . . . . . . . 4426 1 351 . 1 1 34 34 LYS HD3 H 1 1.729 0.01 . 1 . . . . . . . . . 4426 1 352 . 1 1 34 34 LYS HE2 H 1 3.048 0.01 . 1 . . . . . . . . . 4426 1 353 . 1 1 34 34 LYS HE3 H 1 3.048 0.01 . 1 . . . . . . . . . 4426 1 354 . 1 1 34 34 LYS CA C 13 56.390 0.15 . 1 . . . . . . . . . 4426 1 355 . 1 1 34 34 LYS CB C 13 32.927 0.15 . 1 . . . . . . . . . 4426 1 356 . 1 1 34 34 LYS CG C 13 25.351 0.15 . 1 . . . . . . . . . 4426 1 357 . 1 1 34 34 LYS CD C 13 29.175 0.15 . 1 . . . . . . . . . 4426 1 358 . 1 1 34 34 LYS CE C 13 42.443 0.15 . 1 . . . . . . . . . 4426 1 359 . 1 1 34 34 LYS N N 15 124.620 0.2 . 1 . . . . . . . . . 4426 1 360 . 1 1 35 35 VAL H H 1 9.255 0.01 . 1 . . . . . . . . . 4426 1 361 . 1 1 35 35 VAL HA H 1 4.874 0.01 . 1 . . . . . . . . . 4426 1 362 . 1 1 35 35 VAL HB H 1 2.202 0.01 . 1 . . . . . . . . . 4426 1 363 . 1 1 35 35 VAL HG11 H 1 0.949 0.01 . 2 . . . . . . . . . 4426 1 364 . 1 1 35 35 VAL HG12 H 1 0.949 0.01 . 2 . . . . . . . . . 4426 1 365 . 1 1 35 35 VAL HG13 H 1 0.949 0.01 . 2 . . . . . . . . . 4426 1 366 . 1 1 35 35 VAL CA C 13 59.165 0.15 . 1 . . . . . . . . . 4426 1 367 . 1 1 35 35 VAL CB C 13 35.692 0.15 . 1 . . . . . . . . . 4426 1 368 . 1 1 35 35 VAL CG1 C 13 22.612 0.15 . 2 . . . . . . . . . 4426 1 369 . 1 1 35 35 VAL CG2 C 13 18.814 0.15 . 2 . . . . . . . . . 4426 1 370 . 1 1 35 35 VAL N N 15 116.904 0.2 . 1 . . . . . . . . . 4426 1 371 . 1 1 36 36 ASN H H 1 9.074 0.01 . 1 . . . . . . . . . 4426 1 372 . 1 1 36 36 ASN HA H 1 5.098 0.01 . 1 . . . . . . . . . 4426 1 373 . 1 1 36 36 ASN HB2 H 1 2.725 0.01 . 2 . . . . . . . . . 4426 1 374 . 1 1 36 36 ASN HB3 H 1 2.659 0.01 . 2 . . . . . . . . . 4426 1 375 . 1 1 36 36 ASN HD21 H 1 8.082 0.01 . 2 . . . . . . . . . 4426 1 376 . 1 1 36 36 ASN HD22 H 1 6.984 0.01 . 2 . . . . . . . . . 4426 1 377 . 1 1 36 36 ASN CA C 13 51.043 0.15 . 1 . . . . . . . . . 4426 1 378 . 1 1 36 36 ASN CB C 13 41.802 0.15 . 1 . . . . . . . . . 4426 1 379 . 1 1 36 36 ASN N N 15 121.915 0.2 . 1 . . . . . . . . . 4426 1 380 . 1 1 36 36 ASN ND2 N 15 115.095 0.2 . 1 . . . . . . . . . 4426 1 381 . 1 1 37 37 VAL H H 1 8.114 0.01 . 1 . . . . . . . . . 4426 1 382 . 1 1 37 37 VAL HA H 1 3.199 0.01 . 1 . . . . . . . . . 4426 1 383 . 1 1 37 37 VAL HB H 1 1.848 0.01 . 1 . . . . . . . . . 4426 1 384 . 1 1 37 37 VAL HG11 H 1 0.923 0.01 . 2 . . . . . . . . . 4426 1 385 . 1 1 37 37 VAL HG12 H 1 0.923 0.01 . 2 . . . . . . . . . 4426 1 386 . 1 1 37 37 VAL HG13 H 1 0.923 0.01 . 2 . . . . . . . . . 4426 1 387 . 1 1 37 37 VAL CA C 13 65.194 0.15 . 1 . . . . . . . . . 4426 1 388 . 1 1 37 37 VAL CB C 13 31.470 0.15 . 1 . . . . . . . . . 4426 1 389 . 1 1 37 37 VAL CG1 C 13 21.036 0.15 . 1 . . . . . . . . . 4426 1 390 . 1 1 37 37 VAL CG2 C 13 22.400 0.15 . 1 . . . . . . . . . 4426 1 391 . 1 1 37 37 VAL N N 15 119.536 0.2 . 1 . . . . . . . . . 4426 1 392 . 1 1 38 38 GLY H H 1 8.965 0.01 . 1 . . . . . . . . . 4426 1 393 . 1 1 38 38 GLY HA2 H 1 4.513 0.01 . 2 . . . . . . . . . 4426 1 394 . 1 1 38 38 GLY HA3 H 1 3.696 0.01 . 2 . . . . . . . . . 4426 1 395 . 1 1 38 38 GLY CA C 13 44.743 0.15 . 1 . . . . . . . . . 4426 1 396 . 1 1 38 38 GLY N N 15 115.487 0.2 . 1 . . . . . . . . . 4426 1 397 . 1 1 39 39 ASP H H 1 8.206 0.01 . 1 . . . . . . . . . 4426 1 398 . 1 1 39 39 ASP HA H 1 4.656 0.01 . 1 . . . . . . . . . 4426 1 399 . 1 1 39 39 ASP HB2 H 1 2.806 0.01 . 2 . . . . . . . . . 4426 1 400 . 1 1 39 39 ASP HB3 H 1 2.693 0.01 . 2 . . . . . . . . . 4426 1 401 . 1 1 39 39 ASP CA C 13 55.057 0.15 . 1 . . . . . . . . . 4426 1 402 . 1 1 39 39 ASP CB C 13 40.828 0.15 . 1 . . . . . . . . . 4426 1 403 . 1 1 39 39 ASP N N 15 121.614 0.2 . 1 . . . . . . . . . 4426 1 404 . 1 1 40 40 THR H H 1 8.811 0.01 . 1 . . . . . . . . . 4426 1 405 . 1 1 40 40 THR HA H 1 3.908 0.01 . 1 . . . . . . . . . 4426 1 406 . 1 1 40 40 THR HB H 1 3.548 0.01 . 1 . . . . . . . . . 4426 1 407 . 1 1 40 40 THR HG21 H 1 0.093 0.01 . 1 . . . . . . . . . 4426 1 408 . 1 1 40 40 THR HG22 H 1 0.093 0.01 . 1 . . . . . . . . . 4426 1 409 . 1 1 40 40 THR HG23 H 1 0.093 0.01 . 1 . . . . . . . . . 4426 1 410 . 1 1 40 40 THR CA C 13 65.302 0.15 . 1 . . . . . . . . . 4426 1 411 . 1 1 40 40 THR CB C 13 69.029 0.15 . 1 . . . . . . . . . 4426 1 412 . 1 1 40 40 THR CG2 C 13 22.199 0.15 . 1 . . . . . . . . . 4426 1 413 . 1 1 40 40 THR N N 15 119.803 0.2 . 1 . . . . . . . . . 4426 1 414 . 1 1 41 41 LEU H H 1 9.232 0.01 . 1 . . . . . . . . . 4426 1 415 . 1 1 41 41 LEU HA H 1 4.504 0.01 . 1 . . . . . . . . . 4426 1 416 . 1 1 41 41 LEU HB2 H 1 1.835 0.01 . 2 . . . . . . . . . 4426 1 417 . 1 1 41 41 LEU HG H 1 2.010 0.01 . 1 . . . . . . . . . 4426 1 418 . 1 1 41 41 LEU HD11 H 1 0.920 0.01 . 2 . . . . . . . . . 4426 1 419 . 1 1 41 41 LEU HD12 H 1 0.920 0.01 . 2 . . . . . . . . . 4426 1 420 . 1 1 41 41 LEU HD13 H 1 0.920 0.01 . 2 . . . . . . . . . 4426 1 421 . 1 1 41 41 LEU HD21 H 1 0.854 0.01 . 2 . . . . . . . . . 4426 1 422 . 1 1 41 41 LEU HD22 H 1 0.854 0.01 . 2 . . . . . . . . . 4426 1 423 . 1 1 41 41 LEU HD23 H 1 0.854 0.01 . 2 . . . . . . . . . 4426 1 424 . 1 1 41 41 LEU CA C 13 55.245 0.15 . 1 . . . . . . . . . 4426 1 425 . 1 1 41 41 LEU CB C 13 45.052 0.15 . 1 . . . . . . . . . 4426 1 426 . 1 1 41 41 LEU CG C 13 26.837 0.15 . 1 . . . . . . . . . 4426 1 427 . 1 1 41 41 LEU CD1 C 13 23.696 0.15 . 2 . . . . . . . . . 4426 1 428 . 1 1 41 41 LEU CD2 C 13 27.117 0.15 . 2 . . . . . . . . . 4426 1 429 . 1 1 41 41 LEU N N 15 121.918 0.2 . 1 . . . . . . . . . 4426 1 430 . 1 1 42 42 CYS H H 1 7.426 0.01 . 1 . . . . . . . . . 4426 1 431 . 1 1 42 42 CYS HA H 1 4.636 0.01 . 1 . . . . . . . . . 4426 1 432 . 1 1 42 42 CYS HB2 H 1 3.210 0.01 . 2 . . . . . . . . . 4426 1 433 . 1 1 42 42 CYS HB3 H 1 2.607 0.01 . 2 . . . . . . . . . 4426 1 434 . 1 1 42 42 CYS CA C 13 56.185 0.15 . 1 . . . . . . . . . 4426 1 435 . 1 1 42 42 CYS CB C 13 29.582 0.15 . 1 . . . . . . . . . 4426 1 436 . 1 1 42 42 CYS N N 15 107.966 0.2 . 1 . . . . . . . . . 4426 1 437 . 1 1 43 43 ILE H H 1 8.544 0.01 . 1 . . . . . . . . . 4426 1 438 . 1 1 43 43 ILE HA H 1 5.130 0.01 . 1 . . . . . . . . . 4426 1 439 . 1 1 43 43 ILE HB H 1 1.624 0.01 . 1 . . . . . . . . . 4426 1 440 . 1 1 43 43 ILE HG12 H 1 1.630 0.01 . 2 . . . . . . . . . 4426 1 441 . 1 1 43 43 ILE HG13 H 1 1.040 0.01 . 2 . . . . . . . . . 4426 1 442 . 1 1 43 43 ILE HG21 H 1 0.946 0.01 . 1 . . . . . . . . . 4426 1 443 . 1 1 43 43 ILE HG22 H 1 0.946 0.01 . 1 . . . . . . . . . 4426 1 444 . 1 1 43 43 ILE HG23 H 1 0.946 0.01 . 1 . . . . . . . . . 4426 1 445 . 1 1 43 43 ILE HD11 H 1 1.093 0.01 . 1 . . . . . . . . . 4426 1 446 . 1 1 43 43 ILE HD12 H 1 1.093 0.01 . 1 . . . . . . . . . 4426 1 447 . 1 1 43 43 ILE HD13 H 1 1.093 0.01 . 1 . . . . . . . . . 4426 1 448 . 1 1 43 43 ILE CA C 13 58.994 0.15 . 1 . . . . . . . . . 4426 1 449 . 1 1 43 43 ILE CB C 13 43.908 0.15 . 1 . . . . . . . . . 4426 1 450 . 1 1 43 43 ILE CG1 C 13 29.528 0.15 . 1 . . . . . . . . . 4426 1 451 . 1 1 43 43 ILE CG2 C 13 18.196 0.15 . 1 . . . . . . . . . 4426 1 452 . 1 1 43 43 ILE CD1 C 13 14.775 0.15 . 1 . . . . . . . . . 4426 1 453 . 1 1 43 43 ILE N N 15 118.339 0.2 . 1 . . . . . . . . . 4426 1 454 . 1 1 44 44 VAL H H 1 8.782 0.01 . 1 . . . . . . . . . 4426 1 455 . 1 1 44 44 VAL HA H 1 4.795 0.01 . 1 . . . . . . . . . 4426 1 456 . 1 1 44 44 VAL HB H 1 1.944 0.01 . 1 . . . . . . . . . 4426 1 457 . 1 1 44 44 VAL HG11 H 1 1.064 0.01 . 2 . . . . . . . . . 4426 1 458 . 1 1 44 44 VAL HG12 H 1 1.064 0.01 . 2 . . . . . . . . . 4426 1 459 . 1 1 44 44 VAL HG13 H 1 1.064 0.01 . 2 . . . . . . . . . 4426 1 460 . 1 1 44 44 VAL CA C 13 62.659 0.15 . 1 . . . . . . . . . 4426 1 461 . 1 1 44 44 VAL CB C 13 34.030 0.15 . 1 . . . . . . . . . 4426 1 462 . 1 1 44 44 VAL CG1 C 13 21.952 0.15 . 2 . . . . . . . . . 4426 1 463 . 1 1 44 44 VAL CG2 C 13 21.468 0.15 . 2 . . . . . . . . . 4426 1 464 . 1 1 44 44 VAL N N 15 124.073 0.2 . 1 . . . . . . . . . 4426 1 465 . 1 1 45 45 GLU H H 1 9.885 0.01 . 1 . . . . . . . . . 4426 1 466 . 1 1 45 45 GLU HA H 1 5.336 0.01 . 1 . . . . . . . . . 4426 1 467 . 1 1 45 45 GLU HB2 H 1 2.510 0.01 . 2 . . . . . . . . . 4426 1 468 . 1 1 45 45 GLU HB3 H 1 2.068 0.01 . 2 . . . . . . . . . 4426 1 469 . 1 1 45 45 GLU CA C 13 54.846 0.15 . 1 . . . . . . . . . 4426 1 470 . 1 1 45 45 GLU CB C 13 31.490 0.15 . 1 . . . . . . . . . 4426 1 471 . 1 1 45 45 GLU N N 15 131.441 0.2 . 1 . . . . . . . . . 4426 1 472 . 1 1 46 46 ALA H H 1 8.658 0.01 . 1 . . . . . . . . . 4426 1 473 . 1 1 46 46 ALA HA H 1 4.854 0.01 . 1 . . . . . . . . . 4426 1 474 . 1 1 46 46 ALA HB1 H 1 1.582 0.01 . 1 . . . . . . . . . 4426 1 475 . 1 1 46 46 ALA HB2 H 1 1.582 0.01 . 1 . . . . . . . . . 4426 1 476 . 1 1 46 46 ALA HB3 H 1 1.582 0.01 . 1 . . . . . . . . . 4426 1 477 . 1 1 46 46 ALA CA C 13 52.531 0.15 . 1 . . . . . . . . . 4426 1 478 . 1 1 46 46 ALA CB C 13 21.798 0.15 . 1 . . . . . . . . . 4426 1 479 . 1 1 46 46 ALA N N 15 129.448 0.2 . 1 . . . . . . . . . 4426 1 480 . 1 1 47 47 MET H H 1 9.581 0.01 . 1 . . . . . . . . . 4426 1 481 . 1 1 47 47 MET HA H 1 4.164 0.01 . 1 . . . . . . . . . 4426 1 482 . 1 1 47 47 MET HB2 H 1 2.716 0.01 . 2 . . . . . . . . . 4426 1 483 . 1 1 47 47 MET HB3 H 1 2.638 0.01 . 2 . . . . . . . . . 4426 1 484 . 1 1 47 47 MET CA C 13 56.915 0.15 . 1 . . . . . . . . . 4426 1 485 . 1 1 47 47 MET CB C 13 32.899 0.15 . 1 . . . . . . . . . 4426 1 486 . 1 1 47 47 MET N N 15 123.765 0.2 . 1 . . . . . . . . . 4426 1 487 . 1 1 48 48 LYS H H 1 9.262 0.01 . 1 . . . . . . . . . 4426 1 488 . 1 1 48 48 LYS HA H 1 3.845 0.01 . 1 . . . . . . . . . 4426 1 489 . 1 1 48 48 LYS HB2 H 1 2.217 0.01 . 2 . . . . . . . . . 4426 1 490 . 1 1 48 48 LYS HB3 H 1 2.032 0.01 . 2 . . . . . . . . . 4426 1 491 . 1 1 48 48 LYS HG2 H 1 1.299 0.01 . 2 . . . . . . . . . 4426 1 492 . 1 1 48 48 LYS HD2 H 1 1.521 0.01 . 2 . . . . . . . . . 4426 1 493 . 1 1 48 48 LYS HD3 H 1 1.346 0.01 . 2 . . . . . . . . . 4426 1 494 . 1 1 48 48 LYS HE2 H 1 3.138 0.01 . 1 . . . . . . . . . 4426 1 495 . 1 1 48 48 LYS HE3 H 1 3.138 0.01 . 1 . . . . . . . . . 4426 1 496 . 1 1 48 48 LYS HZ1 H 1 8.064 0.01 . 1 . . . . . . . . . 4426 1 497 . 1 1 48 48 LYS HZ2 H 1 8.064 0.01 . 1 . . . . . . . . . 4426 1 498 . 1 1 48 48 LYS HZ3 H 1 8.064 0.01 . 1 . . . . . . . . . 4426 1 499 . 1 1 48 48 LYS CA C 13 56.612 0.15 . 1 . . . . . . . . . 4426 1 500 . 1 1 48 48 LYS CB C 13 29.178 0.15 . 1 . . . . . . . . . 4426 1 501 . 1 1 48 48 LYS CG C 13 24.581 0.15 . 1 . . . . . . . . . 4426 1 502 . 1 1 48 48 LYS CD C 13 30.099 0.15 . 1 . . . . . . . . . 4426 1 503 . 1 1 48 48 LYS CE C 13 42.614 0.15 . 1 . . . . . . . . . 4426 1 504 . 1 1 48 48 LYS N N 15 110.260 0.2 . 1 . . . . . . . . . 4426 1 505 . 1 1 48 48 LYS NZ N 15 131.04 0.2 . 1 . . . . . . . . . 4426 1 506 . 1 1 49 49 MET H H 1 8.225 0.01 . 1 . . . . . . . . . 4426 1 507 . 1 1 49 49 MET HA H 1 4.741 0.01 . 1 . . . . . . . . . 4426 1 508 . 1 1 49 49 MET HB2 H 1 2.330 0.01 . 2 . . . . . . . . . 4426 1 509 . 1 1 49 49 MET HB3 H 1 2.219 0.01 . 2 . . . . . . . . . 4426 1 510 . 1 1 49 49 MET HG2 H 1 2.654 0.01 . 1 . . . . . . . . . 4426 1 511 . 1 1 49 49 MET HG3 H 1 2.654 0.01 . 1 . . . . . . . . . 4426 1 512 . 1 1 49 49 MET HE1 H 1 2.031 0.01 . 1 . . . . . . . . . 4426 1 513 . 1 1 49 49 MET HE2 H 1 2.031 0.01 . 1 . . . . . . . . . 4426 1 514 . 1 1 49 49 MET HE3 H 1 2.031 0.01 . 1 . . . . . . . . . 4426 1 515 . 1 1 49 49 MET CA C 13 54.761 0.15 . 1 . . . . . . . . . 4426 1 516 . 1 1 49 49 MET CB C 13 33.058 0.15 . 1 . . . . . . . . . 4426 1 517 . 1 1 49 49 MET CG C 13 32.431 0.15 . 1 . . . . . . . . . 4426 1 518 . 1 1 49 49 MET CE C 13 17.379 0.15 . 1 . . . . . . . . . 4426 1 519 . 1 1 49 49 MET N N 15 119.398 0.2 . 1 . . . . . . . . . 4426 1 520 . 1 1 50 50 MET H H 1 8.856 0.01 . 1 . . . . . . . . . 4426 1 521 . 1 1 50 50 MET HA H 1 4.421 0.01 . 1 . . . . . . . . . 4426 1 522 . 1 1 50 50 MET HB2 H 1 2.348 0.01 . 2 . . . . . . . . . 4426 1 523 . 1 1 50 50 MET HB3 H 1 1.721 0.01 . 2 . . . . . . . . . 4426 1 524 . 1 1 50 50 MET HG2 H 1 2.822 0.01 . 2 . . . . . . . . . 4426 1 525 . 1 1 50 50 MET HG3 H 1 2.471 0.01 . 2 . . . . . . . . . 4426 1 526 . 1 1 50 50 MET HE1 H 1 2.050 0.01 . 1 . . . . . . . . . 4426 1 527 . 1 1 50 50 MET HE2 H 1 2.050 0.01 . 1 . . . . . . . . . 4426 1 528 . 1 1 50 50 MET HE3 H 1 2.050 0.01 . 1 . . . . . . . . . 4426 1 529 . 1 1 50 50 MET CA C 13 54.052 0.15 . 1 . . . . . . . . . 4426 1 530 . 1 1 50 50 MET CB C 13 31.522 0.15 . 1 . . . . . . . . . 4426 1 531 . 1 1 50 50 MET CG C 13 32.639 0.15 . 1 . . . . . . . . . 4426 1 532 . 1 1 50 50 MET CE C 13 18.684 0.15 . 1 . . . . . . . . . 4426 1 533 . 1 1 50 50 MET N N 15 122.866 0.2 . 1 . . . . . . . . . 4426 1 534 . 1 1 51 51 ASN H H 1 7.943 0.01 . 1 . . . . . . . . . 4426 1 535 . 1 1 51 51 ASN HA H 1 4.791 0.01 . 1 . . . . . . . . . 4426 1 536 . 1 1 51 51 ASN HB2 H 1 3.281 0.01 . 2 . . . . . . . . . 4426 1 537 . 1 1 51 51 ASN HB3 H 1 2.591 0.01 . 2 . . . . . . . . . 4426 1 538 . 1 1 51 51 ASN HD21 H 1 7.281 0.01 . 2 . . . . . . . . . 4426 1 539 . 1 1 51 51 ASN HD22 H 1 7.094 0.01 . 2 . . . . . . . . . 4426 1 540 . 1 1 51 51 ASN CA C 13 53.722 0.15 . 1 . . . . . . . . . 4426 1 541 . 1 1 51 51 ASN CB C 13 39.833 0.15 . 1 . . . . . . . . . 4426 1 542 . 1 1 51 51 ASN N N 15 122.062 0.2 . 1 . . . . . . . . . 4426 1 543 . 1 1 51 51 ASN ND2 N 15 113.815 0.2 . 1 . . . . . . . . . 4426 1 544 . 1 1 52 52 GLN H H 1 9.018 0.01 . 1 . . . . . . . . . 4426 1 545 . 1 1 52 52 GLN HA H 1 4.363 0.01 . 1 . . . . . . . . . 4426 1 546 . 1 1 52 52 GLN HB2 H 1 2.063 0.01 . 2 . . . . . . . . . 4426 1 547 . 1 1 52 52 GLN HB3 H 1 1.940 0.01 . 2 . . . . . . . . . 4426 1 548 . 1 1 52 52 GLN HG2 H 1 2.492 0.01 . 2 . . . . . . . . . 4426 1 549 . 1 1 52 52 GLN HG3 H 1 2.048 0.01 . 2 . . . . . . . . . 4426 1 550 . 1 1 52 52 GLN HE21 H 1 7.545 0.01 . 2 . . . . . . . . . 4426 1 551 . 1 1 52 52 GLN HE22 H 1 6.925 0.01 . 2 . . . . . . . . . 4426 1 552 . 1 1 52 52 GLN CA C 13 56.511 0.15 . 1 . . . . . . . . . 4426 1 553 . 1 1 52 52 GLN CB C 13 28.882 0.15 . 1 . . . . . . . . . 4426 1 554 . 1 1 52 52 GLN CG C 13 34.916 0.15 . 1 . . . . . . . . . 4426 1 555 . 1 1 52 52 GLN N N 15 124.165 0.2 . 1 . . . . . . . . . 4426 1 556 . 1 1 52 52 GLN NE2 N 15 110.785 0.2 . 1 . . . . . . . . . 4426 1 557 . 1 1 53 53 ILE H H 1 8.343 0.01 . 1 . . . . . . . . . 4426 1 558 . 1 1 53 53 ILE HA H 1 4.314 0.01 . 1 . . . . . . . . . 4426 1 559 . 1 1 53 53 ILE HB H 1 2.304 0.01 . 1 . . . . . . . . . 4426 1 560 . 1 1 53 53 ILE HG12 H 1 1.473 0.01 . 2 . . . . . . . . . 4426 1 561 . 1 1 53 53 ILE HG13 H 1 1.116 0.01 . 2 . . . . . . . . . 4426 1 562 . 1 1 53 53 ILE HG21 H 1 0.763 0.01 . 1 . . . . . . . . . 4426 1 563 . 1 1 53 53 ILE HG22 H 1 0.763 0.01 . 1 . . . . . . . . . 4426 1 564 . 1 1 53 53 ILE HG23 H 1 0.763 0.01 . 1 . . . . . . . . . 4426 1 565 . 1 1 53 53 ILE HD11 H 1 0.675 0.01 . 1 . . . . . . . . . 4426 1 566 . 1 1 53 53 ILE HD12 H 1 0.675 0.01 . 1 . . . . . . . . . 4426 1 567 . 1 1 53 53 ILE HD13 H 1 0.675 0.01 . 1 . . . . . . . . . 4426 1 568 . 1 1 53 53 ILE CA C 13 59.206 0.15 . 1 . . . . . . . . . 4426 1 569 . 1 1 53 53 ILE CB C 13 35.917 0.15 . 1 . . . . . . . . . 4426 1 570 . 1 1 53 53 ILE CG1 C 13 28.630 0.15 . 1 . . . . . . . . . 4426 1 571 . 1 1 53 53 ILE CG2 C 13 17.668 0.15 . 1 . . . . . . . . . 4426 1 572 . 1 1 53 53 ILE CD1 C 13 11.245 0.15 . 1 . . . . . . . . . 4426 1 573 . 1 1 53 53 ILE N N 15 126.012 0.2 . 1 . . . . . . . . . 4426 1 574 . 1 1 54 54 GLU H H 1 8.813 0.01 . 1 . . . . . . . . . 4426 1 575 . 1 1 54 54 GLU HA H 1 5.055 0.01 . 1 . . . . . . . . . 4426 1 576 . 1 1 54 54 GLU HB2 H 1 1.870 0.01 . 2 . . . . . . . . . 4426 1 577 . 1 1 54 54 GLU HB3 H 1 1.640 0.01 . 2 . . . . . . . . . 4426 1 578 . 1 1 54 54 GLU HG2 H 1 2.252 0.01 . 1 . . . . . . . . . 4426 1 579 . 1 1 54 54 GLU HG3 H 1 2.252 0.01 . 1 . . . . . . . . . 4426 1 580 . 1 1 54 54 GLU CA C 13 53.750 0.15 . 1 . . . . . . . . . 4426 1 581 . 1 1 54 54 GLU CB C 13 31.367 0.15 . 1 . . . . . . . . . 4426 1 582 . 1 1 54 54 GLU CG C 13 33.638 0.15 . 1 . . . . . . . . . 4426 1 583 . 1 1 54 54 GLU N N 15 125.933 0.2 . 1 . . . . . . . . . 4426 1 584 . 1 1 55 55 ALA H H 1 9.033 0.01 . 1 . . . . . . . . . 4426 1 585 . 1 1 55 55 ALA HA H 1 4.038 0.01 . 1 . . . . . . . . . 4426 1 586 . 1 1 55 55 ALA HB1 H 1 1.599 0.01 . 1 . . . . . . . . . 4426 1 587 . 1 1 55 55 ALA HB2 H 1 1.599 0.01 . 1 . . . . . . . . . 4426 1 588 . 1 1 55 55 ALA HB3 H 1 1.599 0.01 . 1 . . . . . . . . . 4426 1 589 . 1 1 55 55 ALA CA C 13 53.932 0.15 . 1 . . . . . . . . . 4426 1 590 . 1 1 55 55 ALA CB C 13 18.622 0.15 . 1 . . . . . . . . . 4426 1 591 . 1 1 55 55 ALA N N 15 121.770 0.2 . 1 . . . . . . . . . 4426 1 592 . 1 1 56 56 ASP H H 1 8.719 0.01 . 1 . . . . . . . . . 4426 1 593 . 1 1 56 56 ASP HA H 1 4.714 0.01 . 1 . . . . . . . . . 4426 1 594 . 1 1 56 56 ASP HB2 H 1 3.071 0.01 . 2 . . . . . . . . . 4426 1 595 . 1 1 56 56 ASP HB3 H 1 2.800 0.01 . 2 . . . . . . . . . 4426 1 596 . 1 1 56 56 ASP CA C 13 53.088 0.15 . 1 . . . . . . . . . 4426 1 597 . 1 1 56 56 ASP CB C 13 39.726 0.15 . 1 . . . . . . . . . 4426 1 598 . 1 1 56 56 ASP N N 15 121.461 0.2 . 1 . . . . . . . . . 4426 1 599 . 1 1 57 57 LYS H H 1 7.335 0.01 . 1 . . . . . . . . . 4426 1 600 . 1 1 57 57 LYS HA H 1 4.231 0.01 . 1 . . . . . . . . . 4426 1 601 . 1 1 57 57 LYS HB2 H 1 1.181 0.01 . 1 . . . . . . . . . 4426 1 602 . 1 1 57 57 LYS HB3 H 1 1.181 0.01 . 1 . . . . . . . . . 4426 1 603 . 1 1 57 57 LYS HG2 H 1 1.270 0.01 . 2 . . . . . . . . . 4426 1 604 . 1 1 57 57 LYS HG3 H 1 1.153 0.01 . 2 . . . . . . . . . 4426 1 605 . 1 1 57 57 LYS HD2 H 1 1.239 0.01 . 1 . . . . . . . . . 4426 1 606 . 1 1 57 57 LYS HD3 H 1 1.239 0.01 . 1 . . . . . . . . . 4426 1 607 . 1 1 57 57 LYS HE2 H 1 2.923 0.01 . 1 . . . . . . . . . 4426 1 608 . 1 1 57 57 LYS HE3 H 1 2.923 0.01 . 1 . . . . . . . . . 4426 1 609 . 1 1 57 57 LYS CA C 13 55.205 0.15 . 1 . . . . . . . . . 4426 1 610 . 1 1 57 57 LYS CB C 13 36.451 0.15 . 1 . . . . . . . . . 4426 1 611 . 1 1 57 57 LYS CG C 13 24.401 0.15 . 1 . . . . . . . . . 4426 1 612 . 1 1 57 57 LYS CD C 13 29.186 0.15 . 1 . . . . . . . . . 4426 1 613 . 1 1 57 57 LYS CE C 13 42.296 0.15 . 1 . . . . . . . . . 4426 1 614 . 1 1 57 57 LYS N N 15 119.554 0.2 . 1 . . . . . . . . . 4426 1 615 . 1 1 58 58 SER H H 1 8.348 0.01 . 1 . . . . . . . . . 4426 1 616 . 1 1 58 58 SER HA H 1 4.893 0.01 . 1 . . . . . . . . . 4426 1 617 . 1 1 58 58 SER HB2 H 1 4.105 0.01 . 1 . . . . . . . . . 4426 1 618 . 1 1 58 58 SER HB3 H 1 4.105 0.01 . 1 . . . . . . . . . 4426 1 619 . 1 1 58 58 SER CA C 13 56.826 0.15 . 1 . . . . . . . . . 4426 1 620 . 1 1 58 58 SER CB C 13 64.551 0.15 . 1 . . . . . . . . . 4426 1 621 . 1 1 58 58 SER N N 15 116.683 0.2 . 1 . . . . . . . . . 4426 1 622 . 1 1 59 59 GLY H H 1 8.395 0.01 . 1 . . . . . . . . . 4426 1 623 . 1 1 59 59 GLY HA2 H 1 4.333 0.01 . 2 . . . . . . . . . 4426 1 624 . 1 1 59 59 GLY HA3 H 1 3.991 0.01 . 2 . . . . . . . . . 4426 1 625 . 1 1 59 59 GLY CA C 13 45.943 0.15 . 1 . . . . . . . . . 4426 1 626 . 1 1 59 59 GLY N N 15 109.322 0.2 . 1 . . . . . . . . . 4426 1 627 . 1 1 60 60 THR H H 1 9.183 0.01 . 1 . . . . . . . . . 4426 1 628 . 1 1 60 60 THR HA H 1 4.969 0.01 . 1 . . . . . . . . . 4426 1 629 . 1 1 60 60 THR HB H 1 3.967 0.01 . 1 . . . . . . . . . 4426 1 630 . 1 1 60 60 THR HG21 H 1 1.091 0.01 . 1 . . . . . . . . . 4426 1 631 . 1 1 60 60 THR HG22 H 1 1.091 0.01 . 1 . . . . . . . . . 4426 1 632 . 1 1 60 60 THR HG23 H 1 1.091 0.01 . 1 . . . . . . . . . 4426 1 633 . 1 1 60 60 THR CA C 13 62.068 0.15 . 1 . . . . . . . . . 4426 1 634 . 1 1 60 60 THR CB C 13 70.747 0.15 . 1 . . . . . . . . . 4426 1 635 . 1 1 60 60 THR CG2 C 13 21.677 0.15 . 1 . . . . . . . . . 4426 1 636 . 1 1 60 60 THR N N 15 118.700 0.2 . 1 . . . . . . . . . 4426 1 637 . 1 1 61 61 VAL H H 1 9.133 0.01 . 1 . . . . . . . . . 4426 1 638 . 1 1 61 61 VAL HA H 1 4.000 0.01 . 1 . . . . . . . . . 4426 1 639 . 1 1 61 61 VAL HB H 1 2.503 0.01 . 1 . . . . . . . . . 4426 1 640 . 1 1 61 61 VAL HG11 H 1 1.079 0.01 . 2 . . . . . . . . . 4426 1 641 . 1 1 61 61 VAL HG12 H 1 1.079 0.01 . 2 . . . . . . . . . 4426 1 642 . 1 1 61 61 VAL HG13 H 1 1.079 0.01 . 2 . . . . . . . . . 4426 1 643 . 1 1 61 61 VAL CA C 13 64.710 0.15 . 1 . . . . . . . . . 4426 1 644 . 1 1 61 61 VAL CB C 13 31.497 0.15 . 1 . . . . . . . . . 4426 1 645 . 1 1 61 61 VAL CG1 C 13 22.794 0.15 . 2 . . . . . . . . . 4426 1 646 . 1 1 61 61 VAL CG2 C 13 22.273 0.15 . 2 . . . . . . . . . 4426 1 647 . 1 1 61 61 VAL N N 15 125.752 0.2 . 1 . . . . . . . . . 4426 1 648 . 1 1 62 62 LYS H H 1 9.309 0.01 . 1 . . . . . . . . . 4426 1 649 . 1 1 62 62 LYS HA H 1 4.544 0.01 . 1 . . . . . . . . . 4426 1 650 . 1 1 62 62 LYS HB2 H 1 1.708 0.01 . 1 . . . . . . . . . 4426 1 651 . 1 1 62 62 LYS HB3 H 1 1.708 0.01 . 1 . . . . . . . . . 4426 1 652 . 1 1 62 62 LYS HG2 H 1 1.514 0.01 . 1 . . . . . . . . . 4426 1 653 . 1 1 62 62 LYS HG3 H 1 1.514 0.01 . 1 . . . . . . . . . 4426 1 654 . 1 1 62 62 LYS HD2 H 1 1.702 0.01 . 1 . . . . . . . . . 4426 1 655 . 1 1 62 62 LYS HD3 H 1 1.702 0.01 . 1 . . . . . . . . . 4426 1 656 . 1 1 62 62 LYS HE2 H 1 3.025 0.01 . 1 . . . . . . . . . 4426 1 657 . 1 1 62 62 LYS HE3 H 1 3.025 0.01 . 1 . . . . . . . . . 4426 1 658 . 1 1 62 62 LYS CA C 13 56.178 0.15 . 1 . . . . . . . . . 4426 1 659 . 1 1 62 62 LYS CB C 13 34.558 0.15 . 1 . . . . . . . . . 4426 1 660 . 1 1 62 62 LYS CG C 13 24.629 0.15 . 1 . . . . . . . . . 4426 1 661 . 1 1 62 62 LYS CD C 13 28.781 0.15 . 1 . . . . . . . . . 4426 1 662 . 1 1 62 62 LYS CE C 13 42.064 0.15 . 1 . . . . . . . . . 4426 1 663 . 1 1 62 62 LYS N N 15 132.530 0.2 . 1 . . . . . . . . . 4426 1 664 . 1 1 63 63 ALA H H 1 7.677 0.01 . 1 . . . . . . . . . 4426 1 665 . 1 1 63 63 ALA HA H 1 4.581 0.01 . 1 . . . . . . . . . 4426 1 666 . 1 1 63 63 ALA HB1 H 1 1.314 0.01 . 1 . . . . . . . . . 4426 1 667 . 1 1 63 63 ALA HB2 H 1 1.314 0.01 . 1 . . . . . . . . . 4426 1 668 . 1 1 63 63 ALA HB3 H 1 1.314 0.01 . 1 . . . . . . . . . 4426 1 669 . 1 1 63 63 ALA CA C 13 52.455 0.15 . 1 . . . . . . . . . 4426 1 670 . 1 1 63 63 ALA CB C 13 22.423 0.15 . 1 . . . . . . . . . 4426 1 671 . 1 1 63 63 ALA N N 15 116.523 0.2 . 1 . . . . . . . . . 4426 1 672 . 1 1 64 64 ILE H H 1 8.898 0.01 . 1 . . . . . . . . . 4426 1 673 . 1 1 64 64 ILE HA H 1 4.477 0.01 . 1 . . . . . . . . . 4426 1 674 . 1 1 64 64 ILE HB H 1 1.855 0.01 . 1 . . . . . . . . . 4426 1 675 . 1 1 64 64 ILE HG12 H 1 1.543 0.01 . 2 . . . . . . . . . 4426 1 676 . 1 1 64 64 ILE HG13 H 1 0.979 0.01 . 2 . . . . . . . . . 4426 1 677 . 1 1 64 64 ILE HG21 H 1 1.266 0.01 . 1 . . . . . . . . . 4426 1 678 . 1 1 64 64 ILE HG22 H 1 1.266 0.01 . 1 . . . . . . . . . 4426 1 679 . 1 1 64 64 ILE HG23 H 1 1.266 0.01 . 1 . . . . . . . . . 4426 1 680 . 1 1 64 64 ILE HD11 H 1 0.945 0.01 . 1 . . . . . . . . . 4426 1 681 . 1 1 64 64 ILE HD12 H 1 0.945 0.01 . 1 . . . . . . . . . 4426 1 682 . 1 1 64 64 ILE HD13 H 1 0.945 0.01 . 1 . . . . . . . . . 4426 1 683 . 1 1 64 64 ILE CA C 13 62.613 0.15 . 1 . . . . . . . . . 4426 1 684 . 1 1 64 64 ILE CB C 13 39.785 0.15 . 1 . . . . . . . . . 4426 1 685 . 1 1 64 64 ILE CG1 C 13 28.358 0.15 . 1 . . . . . . . . . 4426 1 686 . 1 1 64 64 ILE CG2 C 13 18.362 0.15 . 1 . . . . . . . . . 4426 1 687 . 1 1 64 64 ILE CD1 C 13 14.566 0.15 . 1 . . . . . . . . . 4426 1 688 . 1 1 64 64 ILE N N 15 122.388 0.2 . 1 . . . . . . . . . 4426 1 689 . 1 1 65 65 LEU H H 1 8.373 0.01 . 1 . . . . . . . . . 4426 1 690 . 1 1 65 65 LEU HA H 1 4.199 0.01 . 1 . . . . . . . . . 4426 1 691 . 1 1 65 65 LEU HB2 H 1 1.664 0.01 . 2 . . . . . . . . . 4426 1 692 . 1 1 65 65 LEU HB3 H 1 1.470 0.01 . 2 . . . . . . . . . 4426 1 693 . 1 1 65 65 LEU HG H 1 1.251 0.01 . 1 . . . . . . . . . 4426 1 694 . 1 1 65 65 LEU HD11 H 1 0.744 0.01 . 2 . . . . . . . . . 4426 1 695 . 1 1 65 65 LEU HD12 H 1 0.744 0.01 . 2 . . . . . . . . . 4426 1 696 . 1 1 65 65 LEU HD13 H 1 0.744 0.01 . 2 . . . . . . . . . 4426 1 697 . 1 1 65 65 LEU HD21 H 1 0.622 0.01 . 2 . . . . . . . . . 4426 1 698 . 1 1 65 65 LEU HD22 H 1 0.622 0.01 . 2 . . . . . . . . . 4426 1 699 . 1 1 65 65 LEU HD23 H 1 0.622 0.01 . 2 . . . . . . . . . 4426 1 700 . 1 1 65 65 LEU CA C 13 56.997 0.15 . 1 . . . . . . . . . 4426 1 701 . 1 1 65 65 LEU CB C 13 42.499 0.15 . 1 . . . . . . . . . 4426 1 702 . 1 1 65 65 LEU CG C 13 27.729 0.15 . 1 . . . . . . . . . 4426 1 703 . 1 1 65 65 LEU CD1 C 13 22.612 0.15 . 2 . . . . . . . . . 4426 1 704 . 1 1 65 65 LEU CD2 C 13 25.764 0.15 . 2 . . . . . . . . . 4426 1 705 . 1 1 65 65 LEU N N 15 123.675 0.2 . 1 . . . . . . . . . 4426 1 706 . 1 1 66 66 VAL H H 1 6.727 0.01 . 1 . . . . . . . . . 4426 1 707 . 1 1 66 66 VAL HA H 1 4.174 0.01 . 1 . . . . . . . . . 4426 1 708 . 1 1 66 66 VAL HB H 1 0.405 0.01 . 1 . . . . . . . . . 4426 1 709 . 1 1 66 66 VAL HG11 H 1 0.718 0.01 . 2 . . . . . . . . . 4426 1 710 . 1 1 66 66 VAL HG12 H 1 0.718 0.01 . 2 . . . . . . . . . 4426 1 711 . 1 1 66 66 VAL HG13 H 1 0.718 0.01 . 2 . . . . . . . . . 4426 1 712 . 1 1 66 66 VAL CA C 13 60.134 0.15 . 1 . . . . . . . . . 4426 1 713 . 1 1 66 66 VAL CB C 13 34.982 0.15 . 1 . . . . . . . . . 4426 1 714 . 1 1 66 66 VAL CG1 C 13 22.750 0.15 . 2 . . . . . . . . . 4426 1 715 . 1 1 66 66 VAL CG2 C 13 21.133 0.15 . 2 . . . . . . . . . 4426 1 716 . 1 1 66 66 VAL N N 15 115.544 0.2 . 1 . . . . . . . . . 4426 1 717 . 1 1 67 67 GLU H H 1 8.144 0.01 . 1 . . . . . . . . . 4426 1 718 . 1 1 67 67 GLU HA H 1 4.598 0.01 . 1 . . . . . . . . . 4426 1 719 . 1 1 67 67 GLU HB2 H 1 2.210 0.01 . 2 . . . . . . . . . 4426 1 720 . 1 1 67 67 GLU HB3 H 1 1.905 0.01 . 2 . . . . . . . . . 4426 1 721 . 1 1 67 67 GLU HG2 H 1 2.502 0.01 . 2 . . . . . . . . . 4426 1 722 . 1 1 67 67 GLU HG3 H 1 2.408 0.01 . 2 . . . . . . . . . 4426 1 723 . 1 1 67 67 GLU CA C 13 55.204 0.15 . 1 . . . . . . . . . 4426 1 724 . 1 1 67 67 GLU CB C 13 31.139 0.15 . 1 . . . . . . . . . 4426 1 725 . 1 1 67 67 GLU CG C 13 35.709 0.15 . 1 . . . . . . . . . 4426 1 726 . 1 1 67 67 GLU N N 15 122.983 0.2 . 1 . . . . . . . . . 4426 1 727 . 1 1 68 68 SER H H 1 8.994 0.01 . 1 . . . . . . . . . 4426 1 728 . 1 1 68 68 SER HA H 1 4.436 0.01 . 1 . . . . . . . . . 4426 1 729 . 1 1 68 68 SER HB2 H 1 4.255 0.01 . 2 . . . . . . . . . 4426 1 730 . 1 1 68 68 SER HB3 H 1 4.032 0.01 . 2 . . . . . . . . . 4426 1 731 . 1 1 68 68 SER CA C 13 61.222 0.15 . 1 . . . . . . . . . 4426 1 732 . 1 1 68 68 SER CB C 13 63.971 0.15 . 1 . . . . . . . . . 4426 1 733 . 1 1 68 68 SER N N 15 115.658 0.2 . 1 . . . . . . . . . 4426 1 734 . 1 1 69 69 GLY H H 1 9.653 0.01 . 1 . . . . . . . . . 4426 1 735 . 1 1 69 69 GLY HA2 H 1 4.413 0.01 . 2 . . . . . . . . . 4426 1 736 . 1 1 69 69 GLY HA3 H 1 3.130 0.01 . 2 . . . . . . . . . 4426 1 737 . 1 1 69 69 GLY CA C 13 45.203 0.15 . 1 . . . . . . . . . 4426 1 738 . 1 1 69 69 GLY N N 15 114.373 0.2 . 1 . . . . . . . . . 4426 1 739 . 1 1 70 70 GLN H H 1 7.761 0.01 . 1 . . . . . . . . . 4426 1 740 . 1 1 70 70 GLN HA H 1 4.799 0.01 . 1 . . . . . . . . . 4426 1 741 . 1 1 70 70 GLN HB2 H 1 2.264 0.01 . 2 . . . . . . . . . 4426 1 742 . 1 1 70 70 GLN HB3 H 1 2.170 0.01 . 2 . . . . . . . . . 4426 1 743 . 1 1 70 70 GLN HG2 H 1 2.560 0.01 . 2 . . . . . . . . . 4426 1 744 . 1 1 70 70 GLN HG3 H 1 2.408 0.01 . 2 . . . . . . . . . 4426 1 745 . 1 1 70 70 GLN HE21 H 1 7.760 0.01 . 2 . . . . . . . . . 4426 1 746 . 1 1 70 70 GLN HE22 H 1 7.032 0.01 . 2 . . . . . . . . . 4426 1 747 . 1 1 70 70 GLN CA C 13 53.693 0.15 . 1 . . . . . . . . . 4426 1 748 . 1 1 70 70 GLN CB C 13 29.567 0.15 . 1 . . . . . . . . . 4426 1 749 . 1 1 70 70 GLN CG C 13 34.432 0.15 . 1 . . . . . . . . . 4426 1 750 . 1 1 70 70 GLN N N 15 120.160 0.2 . 1 . . . . . . . . . 4426 1 751 . 1 1 70 70 GLN NE2 N 15 113.605 0.2 . 1 . . . . . . . . . 4426 1 752 . 1 1 71 71 PRO HA H 1 5.128 0.01 . 1 . . . . . . . . . 4426 1 753 . 1 1 71 71 PRO HB2 H 1 2.431 0.01 . 2 . . . . . . . . . 4426 1 754 . 1 1 71 71 PRO HB3 H 1 2.071 0.01 . 2 . . . . . . . . . 4426 1 755 . 1 1 71 71 PRO HG2 H 1 2.242 0.01 . 2 . . . . . . . . . 4426 1 756 . 1 1 71 71 PRO HG3 H 1 2.136 0.01 . 2 . . . . . . . . . 4426 1 757 . 1 1 71 71 PRO HD2 H 1 4.013 0.01 . 2 . . . . . . . . . 4426 1 758 . 1 1 71 71 PRO HD3 H 1 3.842 0.01 . 2 . . . . . . . . . 4426 1 759 . 1 1 71 71 PRO CA C 13 62.875 0.15 . 1 . . . . . . . . . 4426 1 760 . 1 1 71 71 PRO CB C 13 32.664 0.15 . 1 . . . . . . . . . 4426 1 761 . 1 1 71 71 PRO CG C 13 27.608 0.15 . 1 . . . . . . . . . 4426 1 762 . 1 1 71 71 PRO CD C 13 51.065 0.15 . 1 . . . . . . . . . 4426 1 763 . 1 1 72 72 VAL H H 1 9.244 0.01 . 1 . . . . . . . . . 4426 1 764 . 1 1 72 72 VAL HA H 1 5.090 0.01 . 1 . . . . . . . . . 4426 1 765 . 1 1 72 72 VAL HB H 1 2.055 0.01 . 1 . . . . . . . . . 4426 1 766 . 1 1 72 72 VAL HG11 H 1 0.927 0.01 . 2 . . . . . . . . . 4426 1 767 . 1 1 72 72 VAL HG12 H 1 0.927 0.01 . 2 . . . . . . . . . 4426 1 768 . 1 1 72 72 VAL HG13 H 1 0.927 0.01 . 2 . . . . . . . . . 4426 1 769 . 1 1 72 72 VAL CA C 13 58.735 0.15 . 1 . . . . . . . . . 4426 1 770 . 1 1 72 72 VAL CB C 13 36.455 0.15 . 1 . . . . . . . . . 4426 1 771 . 1 1 72 72 VAL CG1 C 13 19.326 0.15 . 2 . . . . . . . . . 4426 1 772 . 1 1 72 72 VAL CG2 C 13 24.373 0.15 . 2 . . . . . . . . . 4426 1 773 . 1 1 72 72 VAL N N 15 113.462 0.2 . 1 . . . . . . . . . 4426 1 774 . 1 1 73 73 GLU H H 1 8.145 0.01 . 1 . . . . . . . . . 4426 1 775 . 1 1 73 73 GLU HA H 1 4.726 0.01 . 1 . . . . . . . . . 4426 1 776 . 1 1 73 73 GLU N N 15 119.486 0.2 . 1 . . . . . . . . . 4426 1 777 . 1 1 74 74 PHE H H 1 8.267 0.01 . 1 . . . . . . . . . 4426 1 778 . 1 1 74 74 PHE HA H 1 3.719 0.01 . 1 . . . . . . . . . 4426 1 779 . 1 1 74 74 PHE HB2 H 1 3.080 0.01 . 2 . . . . . . . . . 4426 1 780 . 1 1 74 74 PHE HB3 H 1 2.933 0.01 . 2 . . . . . . . . . 4426 1 781 . 1 1 74 74 PHE HD1 H 1 7.077 0.01 . 1 . . . . . . . . . 4426 1 782 . 1 1 74 74 PHE HD2 H 1 7.077 0.01 . 1 . . . . . . . . . 4426 1 783 . 1 1 74 74 PHE HE1 H 1 7.415 0.01 . 1 . . . . . . . . . 4426 1 784 . 1 1 74 74 PHE HE2 H 1 7.415 0.01 . 1 . . . . . . . . . 4426 1 785 . 1 1 74 74 PHE HZ H 1 7.376 0.01 . 1 . . . . . . . . . 4426 1 786 . 1 1 74 74 PHE CA C 13 60.219 0.15 . 1 . . . . . . . . . 4426 1 787 . 1 1 74 74 PHE CB C 13 39.250 0.15 . 1 . . . . . . . . . 4426 1 788 . 1 1 74 74 PHE CD1 C 13 131.545 0.15 . 1 . . . . . . . . . 4426 1 789 . 1 1 74 74 PHE CD2 C 13 131.545 0.15 . 1 . . . . . . . . . 4426 1 790 . 1 1 74 74 PHE CE1 C 13 131.725 0.15 . 1 . . . . . . . . . 4426 1 791 . 1 1 74 74 PHE CE2 C 13 131.725 0.15 . 1 . . . . . . . . . 4426 1 792 . 1 1 74 74 PHE CZ C 13 130.452 0.15 . 1 . . . . . . . . . 4426 1 793 . 1 1 74 74 PHE N N 15 120.120 0.2 . 1 . . . . . . . . . 4426 1 794 . 1 1 75 75 ASP H H 1 8.556 0.01 . 1 . . . . . . . . . 4426 1 795 . 1 1 75 75 ASP HA H 1 3.998 0.01 . 1 . . . . . . . . . 4426 1 796 . 1 1 75 75 ASP HB2 H 1 2.844 0.01 . 2 . . . . . . . . . 4426 1 797 . 1 1 75 75 ASP HB3 H 1 2.093 0.01 . 2 . . . . . . . . . 4426 1 798 . 1 1 75 75 ASP CA C 13 55.208 0.15 . 1 . . . . . . . . . 4426 1 799 . 1 1 75 75 ASP CB C 13 40.044 0.15 . 1 . . . . . . . . . 4426 1 800 . 1 1 75 75 ASP N N 15 124.654 0.2 . 1 . . . . . . . . . 4426 1 801 . 1 1 76 76 GLU H H 1 7.706 0.01 . 1 . . . . . . . . . 4426 1 802 . 1 1 76 76 GLU HA H 1 4.404 0.01 . 1 . . . . . . . . . 4426 1 803 . 1 1 76 76 GLU HB2 H 1 2.173 0.01 . 2 . . . . . . . . . 4426 1 804 . 1 1 76 76 GLU HB3 H 1 1.860 0.01 . 2 . . . . . . . . . 4426 1 805 . 1 1 76 76 GLU CA C 13 54.966 0.15 . 1 . . . . . . . . . 4426 1 806 . 1 1 76 76 GLU CB C 13 31.140 0.15 . 1 . . . . . . . . . 4426 1 807 . 1 1 76 76 GLU N N 15 121.640 0.2 . 1 . . . . . . . . . 4426 1 808 . 1 1 77 77 PRO HA H 1 4.472 0.01 . 1 . . . . . . . . . 4426 1 809 . 1 1 77 77 PRO HB2 H 1 2.358 0.01 . 2 . . . . . . . . . 4426 1 810 . 1 1 77 77 PRO HB3 H 1 1.965 0.01 . 2 . . . . . . . . . 4426 1 811 . 1 1 77 77 PRO HG2 H 1 2.091 0.01 . 1 . . . . . . . . . 4426 1 812 . 1 1 77 77 PRO HG3 H 1 2.091 0.01 . 1 . . . . . . . . . 4426 1 813 . 1 1 77 77 PRO HD2 H 1 3.871 0.01 . 2 . . . . . . . . . 4426 1 814 . 1 1 77 77 PRO HD3 H 1 3.708 0.01 . 2 . . . . . . . . . 4426 1 815 . 1 1 77 77 PRO CA C 13 63.290 0.15 . 1 . . . . . . . . . 4426 1 816 . 1 1 77 77 PRO CB C 13 32.218 0.15 . 1 . . . . . . . . . 4426 1 817 . 1 1 77 77 PRO CG C 13 27.606 0.15 . 1 . . . . . . . . . 4426 1 818 . 1 1 77 77 PRO CD C 13 50.676 0.15 . 1 . . . . . . . . . 4426 1 819 . 1 1 78 78 LEU H H 1 8.973 0.01 . 1 . . . . . . . . . 4426 1 820 . 1 1 78 78 LEU HA H 1 4.608 0.01 . 1 . . . . . . . . . 4426 1 821 . 1 1 78 78 LEU HB2 H 1 1.853 0.01 . 2 . . . . . . . . . 4426 1 822 . 1 1 78 78 LEU HB3 H 1 1.421 0.01 . 2 . . . . . . . . . 4426 1 823 . 1 1 78 78 LEU HG H 1 2.037 0.01 . 1 . . . . . . . . . 4426 1 824 . 1 1 78 78 LEU HD11 H 1 0.904 0.01 . 2 . . . . . . . . . 4426 1 825 . 1 1 78 78 LEU HD12 H 1 0.904 0.01 . 2 . . . . . . . . . 4426 1 826 . 1 1 78 78 LEU HD13 H 1 0.904 0.01 . 2 . . . . . . . . . 4426 1 827 . 1 1 78 78 LEU HD21 H 1 0.711 0.01 . 2 . . . . . . . . . 4426 1 828 . 1 1 78 78 LEU HD22 H 1 0.711 0.01 . 2 . . . . . . . . . 4426 1 829 . 1 1 78 78 LEU HD23 H 1 0.711 0.01 . 2 . . . . . . . . . 4426 1 830 . 1 1 78 78 LEU CA C 13 56.462 0.15 . 1 . . . . . . . . . 4426 1 831 . 1 1 78 78 LEU CB C 13 45.675 0.15 . 1 . . . . . . . . . 4426 1 832 . 1 1 78 78 LEU CG C 13 26.462 0.15 . 1 . . . . . . . . . 4426 1 833 . 1 1 78 78 LEU CD1 C 13 25.897 0.15 . 2 . . . . . . . . . 4426 1 834 . 1 1 78 78 LEU CD2 C 13 23.435 0.15 . 2 . . . . . . . . . 4426 1 835 . 1 1 78 78 LEU N N 15 120.064 0.2 . 1 . . . . . . . . . 4426 1 836 . 1 1 79 79 VAL H H 1 7.392 0.01 . 1 . . . . . . . . . 4426 1 837 . 1 1 79 79 VAL HA H 1 4.835 0.01 . 1 . . . . . . . . . 4426 1 838 . 1 1 79 79 VAL HB H 1 1.840 0.01 . 1 . . . . . . . . . 4426 1 839 . 1 1 79 79 VAL HG11 H 1 1.135 0.01 . 2 . . . . . . . . . 4426 1 840 . 1 1 79 79 VAL HG12 H 1 1.135 0.01 . 2 . . . . . . . . . 4426 1 841 . 1 1 79 79 VAL HG13 H 1 1.135 0.01 . 2 . . . . . . . . . 4426 1 842 . 1 1 79 79 VAL CA C 13 60.286 0.15 . 1 . . . . . . . . . 4426 1 843 . 1 1 79 79 VAL CB C 13 38.373 0.15 . 1 . . . . . . . . . 4426 1 844 . 1 1 79 79 VAL CG1 C 13 22.854 0.15 . 2 . . . . . . . . . 4426 1 845 . 1 1 79 79 VAL N N 15 115.027 0.2 . 1 . . . . . . . . . 4426 1 846 . 1 1 80 80 VAL H H 1 8.695 0.01 . 1 . . . . . . . . . 4426 1 847 . 1 1 80 80 VAL HA H 1 4.922 0.01 . 1 . . . . . . . . . 4426 1 848 . 1 1 80 80 VAL HB H 1 1.892 0.01 . 1 . . . . . . . . . 4426 1 849 . 1 1 80 80 VAL HG11 H 1 0.892 0.01 . 2 . . . . . . . . . 4426 1 850 . 1 1 80 80 VAL HG12 H 1 0.892 0.01 . 2 . . . . . . . . . 4426 1 851 . 1 1 80 80 VAL HG13 H 1 0.892 0.01 . 2 . . . . . . . . . 4426 1 852 . 1 1 80 80 VAL CA C 13 61.466 0.15 . 1 . . . . . . . . . 4426 1 853 . 1 1 80 80 VAL CB C 13 33.735 0.15 . 1 . . . . . . . . . 4426 1 854 . 1 1 80 80 VAL CG1 C 13 21.292 0.15 . 2 . . . . . . . . . 4426 1 855 . 1 1 80 80 VAL CG2 C 13 21.537 0.15 . 2 . . . . . . . . . 4426 1 856 . 1 1 80 80 VAL N N 15 125.092 0.2 . 1 . . . . . . . . . 4426 1 857 . 1 1 81 81 ILE H H 1 9.482 0.01 . 1 . . . . . . . . . 4426 1 858 . 1 1 81 81 ILE HA H 1 4.815 0.01 . 1 . . . . . . . . . 4426 1 859 . 1 1 81 81 ILE HB H 1 1.600 0.01 . 1 . . . . . . . . . 4426 1 860 . 1 1 81 81 ILE HG12 H 1 1.690 0.01 . 2 . . . . . . . . . 4426 1 861 . 1 1 81 81 ILE HG13 H 1 0.918 0.01 . 2 . . . . . . . . . 4426 1 862 . 1 1 81 81 ILE HG21 H 1 0.680 0.01 . 1 . . . . . . . . . 4426 1 863 . 1 1 81 81 ILE HG22 H 1 0.680 0.01 . 1 . . . . . . . . . 4426 1 864 . 1 1 81 81 ILE HG23 H 1 0.680 0.01 . 1 . . . . . . . . . 4426 1 865 . 1 1 81 81 ILE HD11 H 1 0.948 0.01 . 1 . . . . . . . . . 4426 1 866 . 1 1 81 81 ILE HD12 H 1 0.948 0.01 . 1 . . . . . . . . . 4426 1 867 . 1 1 81 81 ILE HD13 H 1 0.948 0.01 . 1 . . . . . . . . . 4426 1 868 . 1 1 81 81 ILE CA C 13 60.116 0.15 . 1 . . . . . . . . . 4426 1 869 . 1 1 81 81 ILE CB C 13 42.114 0.15 . 1 . . . . . . . . . 4426 1 870 . 1 1 81 81 ILE CG1 C 13 28.432 0.15 . 1 . . . . . . . . . 4426 1 871 . 1 1 81 81 ILE CG2 C 13 16.837 0.15 . 1 . . . . . . . . . 4426 1 872 . 1 1 81 81 ILE CD1 C 13 14.208 0.15 . 1 . . . . . . . . . 4426 1 873 . 1 1 81 81 ILE N N 15 129.544 0.2 . 1 . . . . . . . . . 4426 1 874 . 1 1 82 82 GLU H H 1 9.278 0.01 . 1 . . . . . . . . . 4426 1 875 . 1 1 82 82 GLU HA H 1 4.558 0.01 . 1 . . . . . . . . . 4426 1 876 . 1 1 82 82 GLU HB2 H 1 2.053 0.01 . 2 . . . . . . . . . 4426 1 877 . 1 1 82 82 GLU HB3 H 1 1.962 0.01 . 2 . . . . . . . . . 4426 1 878 . 1 1 82 82 GLU HG2 H 1 2.368 0.01 . 2 . . . . . . . . . 4426 1 879 . 1 1 82 82 GLU HG3 H 1 2.322 0.01 . 2 . . . . . . . . . 4426 1 880 . 1 1 82 82 GLU CA C 13 58.034 0.15 . 1 . . . . . . . . . 4426 1 881 . 1 1 82 82 GLU CB C 13 33.153 0.15 . 1 . . . . . . . . . 4426 1 882 . 1 1 82 82 GLU CG C 13 36.409 0.15 . 1 . . . . . . . . . 4426 1 883 . 1 1 82 82 GLU N N 15 132.483 0.2 . 1 . . . . . . . . . 4426 1 stop_ save_