data_5081 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5081 _Entry.Title ; 1H, 15N and 13C resonance assignments for the Gallium protoporphyrin IX-HasAsm hemophore complex ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-07-16 _Entry.Accession_date 2001-07-16 _Entry.Last_release_date 2001-11-07 _Entry.Original_release_date 2001-11-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Clarisse Deniau . . . 5081 2 Joel Couprie . . . 5081 3 Catherine Simenel . . . 5081 4 Vera Kumar . . . 5081 5 Igor Stojiljkovic . . . 5081 6 Cecile Wandersman . . . 5081 7 Muriel Delepierre . . . 5081 8 Anne Lecroisey . . . 5081 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5081 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 375 5081 '13C chemical shifts' 504 5081 '15N chemical shifts' 173 5081 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 . . 2001-11-07 2001-07-16 original author . 5081 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4309 'Free form Hemophore HasA.' 5081 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5081 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 15N and 13C resonance assignments for the Gallium protoporphyrin IX-HasAsm hemophore complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 2 _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 189 _Citation.Page_last 190 _Citation.Year 2001 _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.Entry_ID _Citation_author.Citation_ID 1 Clarisse Deniau . . . 5081 1 2 Joel Couprie . . . 5081 1 3 Catherine Simenel . . . 5081 1 4 Vera Kumar . . . 5081 1 5 Igor Stojiljkovic . . . 5081 1 6 Cecile Wandersman . . . 5081 1 7 Muriel Delepierre . . . 5081 1 8 Anne Lecroisey . . . 5081 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HasA protein' 5081 1 'resonance assignment' 5081 1 'Gallium protoporphyrin IX' 5081 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5081 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9571116 _Citation.Full_citation ; Ottiger M, Delaglio F, Bax A. Measurement of J and dipolar couplings from simplified two-dimensional NMR spectra. J. Magn. Reson. 1998 Apr;131(2):373-8. ; _Citation.Title 'Measurement of J and dipolar couplings from simplified two-dimensional NMR spectra.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full 'Journal of magnetic resonance (San Diego, Calif. : 1997)' _Citation.Journal_volume 131 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1090-7807 _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 373 _Citation.Page_last 378 _Citation.Year 1998 _Citation.Details ; Simple procedures are described for recording complementary in-phase and antiphase J-coupled NMR spectra. The sum and difference of these spectra contain only the upfield and the downfield components of a doublet, making it possible to measure the J splitting directly from these combinations without an increase in resonance overlap relative to the decoupled spectrum. The approach is demonstrated for measurement of 1JNH splittings and 2JHNC splittings in oriented and isotropic ubiquitin. Dipolar couplings obtained from differences in the splittings measured in the oriented and isotropic phases are in excellent agreement with dipolar couplings obtained from direct measurement of the splitting or from a conventional E. COSY-type measurement. ; 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.Entry_ID _Citation_author.Citation_ID 1 M. Ottiger M. . . 5081 2 2 F. Delaglio F. . . 5081 2 3 A. Bax A. . . 5081 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5081 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels, C., Xia, T., Billeter, M., Guntert, P. and Wuthrich, K. J. Biomol. NMR, 5, 1-10 (1995). ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GaPPIX-HasAsm _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GaPPIX-HasAsm _Assembly.Entry_ID 5081 _Assembly.ID 1 _Assembly.Name 'Gallium protoporphyrin IX-HasAsm complex' _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 present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _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 5081 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 GaPPIX 2 $GIX . . . native . . . . . 5081 1 2 HasAsm 1 $HasAsm . . . native . . . . . 5081 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 2 GIX 1 1 GA . 2 . 1 HIS 31 31 NE2 . . . . . . . . . . 5081 1 2 'metal coordination' single . 1 . 2 GIX 1 1 GA . 2 . 1 TYR 74 74 OZ . . . . . . . . . . 5081 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1B2V . . . . . . 5081 1 yes PDB 1DKH . . . . . . 5081 1 yes PDB 1DK0 . . . . . . 5081 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Gallium protoporphyrin IX-HasAsm complex' system 5081 1 GaPPIX-HasAsm abbreviation 5081 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID hemophore 5081 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HasAsm _Entity.Sf_category entity _Entity.Sf_framecode HasAsm _Entity.Entry_ID 5081 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HasAsm _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 ; AFSVNYDSSFGGYSIHDYLG QWASTFGDVNHTNGNVTDAN SGGFYGGSLSGSQYAISSTA NQVTAFVAGGNLTYTLFNEP AHTLYGQLDSLSFGDGLSGG DTSPYSIQVPDVSFGGLNLS SLQAQGHDGVVHQVVYGLMS GDTGALETALNGILDDYGLS VNSTFDQVAAATAVGVQH ; _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 178 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18915 _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 . . SWISS-PROT Q54450 . 'Hemophore HasA (Heme acquisition system protein A)' . . . . . 100.00 188 100.00 100.00 6.90e-94 . . . . 5081 1 . . EMBL CAA57068 . 'hasA [Serratia marcescens]' . . . . . 100.00 188 100.00 100.00 6.90e-94 . . . . 5081 1 . . PDB 2UYD . 'Crystal Structure Of The Smhasa Mutant H83a' . . . . . 100.00 188 99.44 99.44 4.44e-93 . . . . 5081 1 . . PDB 2CN4 . 'The Crystal Structure Of The Secreted Dimeric Form Of The Hemophore Hasa Reveals A Domain Swapping With An Exchanged Heme Ligand' . . . . . 97.19 173 100.00 100.00 1.13e-90 . . . . 5081 1 . . PDB 1YBJ . 'Structural And Dynamics Studies Of Both Apo And Holo Forms Of The Hemophore Hasa' . . . . . 100.00 178 100.00 100.00 9.80e-94 . . . . 5081 1 . . PDB 1DKH . 'Crystal Structure Of The Hemophore Hasa, Ph 6.5' . . . . . 100.00 188 100.00 100.00 6.90e-94 . . . . 5081 1 . . PDB 1DK0 . 'Crystal Structure Of The Hemophore Hasa From Serratia Marcescens Crystal Form P2(1), Ph8' . . . . . 100.00 188 100.00 100.00 6.90e-94 . . . . 5081 1 . . PDB 1B2V . 'Heme-Binding Protein A' . . . . . 100.00 188 100.00 100.00 6.90e-94 . . . . 5081 1 . . BMRB 4309 . HasA . . . . . 100.00 178 100.00 100.00 9.80e-94 . . . . 5081 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HasAsm common 5081 1 HasAsm abbreviation 5081 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 . ALA . 5081 1 2 . PHE . 5081 1 3 . SER . 5081 1 4 . VAL . 5081 1 5 . ASN . 5081 1 6 . TYR . 5081 1 7 . ASP . 5081 1 8 . SER . 5081 1 9 . SER . 5081 1 10 . PHE . 5081 1 11 . GLY . 5081 1 12 . GLY . 5081 1 13 . TYR . 5081 1 14 . SER . 5081 1 15 . ILE . 5081 1 16 . HIS . 5081 1 17 . ASP . 5081 1 18 . TYR . 5081 1 19 . LEU . 5081 1 20 . GLY . 5081 1 21 . GLN . 5081 1 22 . TRP . 5081 1 23 . ALA . 5081 1 24 . SER . 5081 1 25 . THR . 5081 1 26 . PHE . 5081 1 27 . GLY . 5081 1 28 . ASP . 5081 1 29 . VAL . 5081 1 30 . ASN . 5081 1 31 . HIS . 5081 1 32 . THR . 5081 1 33 . ASN . 5081 1 34 . GLY . 5081 1 35 . ASN . 5081 1 36 . VAL . 5081 1 37 . THR . 5081 1 38 . ASP . 5081 1 39 . ALA . 5081 1 40 . ASN . 5081 1 41 . SER . 5081 1 42 . GLY . 5081 1 43 . GLY . 5081 1 44 . PHE . 5081 1 45 . TYR . 5081 1 46 . GLY . 5081 1 47 . GLY . 5081 1 48 . SER . 5081 1 49 . LEU . 5081 1 50 . SER . 5081 1 51 . GLY . 5081 1 52 . SER . 5081 1 53 . GLN . 5081 1 54 . TYR . 5081 1 55 . ALA . 5081 1 56 . ILE . 5081 1 57 . SER . 5081 1 58 . SER . 5081 1 59 . THR . 5081 1 60 . ALA . 5081 1 61 . ASN . 5081 1 62 . GLN . 5081 1 63 . VAL . 5081 1 64 . THR . 5081 1 65 . ALA . 5081 1 66 . PHE . 5081 1 67 . VAL . 5081 1 68 . ALA . 5081 1 69 . GLY . 5081 1 70 . GLY . 5081 1 71 . ASN . 5081 1 72 . LEU . 5081 1 73 . THR . 5081 1 74 . TYR . 5081 1 75 . THR . 5081 1 76 . LEU . 5081 1 77 . PHE . 5081 1 78 . ASN . 5081 1 79 . GLU . 5081 1 80 . PRO . 5081 1 81 . ALA . 5081 1 82 . HIS . 5081 1 83 . THR . 5081 1 84 . LEU . 5081 1 85 . TYR . 5081 1 86 . GLY . 5081 1 87 . GLN . 5081 1 88 . LEU . 5081 1 89 . ASP . 5081 1 90 . SER . 5081 1 91 . LEU . 5081 1 92 . SER . 5081 1 93 . PHE . 5081 1 94 . GLY . 5081 1 95 . ASP . 5081 1 96 . GLY . 5081 1 97 . LEU . 5081 1 98 . SER . 5081 1 99 . GLY . 5081 1 100 . GLY . 5081 1 101 . ASP . 5081 1 102 . THR . 5081 1 103 . SER . 5081 1 104 . PRO . 5081 1 105 . TYR . 5081 1 106 . SER . 5081 1 107 . ILE . 5081 1 108 . GLN . 5081 1 109 . VAL . 5081 1 110 . PRO . 5081 1 111 . ASP . 5081 1 112 . VAL . 5081 1 113 . SER . 5081 1 114 . PHE . 5081 1 115 . GLY . 5081 1 116 . GLY . 5081 1 117 . LEU . 5081 1 118 . ASN . 5081 1 119 . LEU . 5081 1 120 . SER . 5081 1 121 . SER . 5081 1 122 . LEU . 5081 1 123 . GLN . 5081 1 124 . ALA . 5081 1 125 . GLN . 5081 1 126 . GLY . 5081 1 127 . HIS . 5081 1 128 . ASP . 5081 1 129 . GLY . 5081 1 130 . VAL . 5081 1 131 . VAL . 5081 1 132 . HIS . 5081 1 133 . GLN . 5081 1 134 . VAL . 5081 1 135 . VAL . 5081 1 136 . TYR . 5081 1 137 . GLY . 5081 1 138 . LEU . 5081 1 139 . MET . 5081 1 140 . SER . 5081 1 141 . GLY . 5081 1 142 . ASP . 5081 1 143 . THR . 5081 1 144 . GLY . 5081 1 145 . ALA . 5081 1 146 . LEU . 5081 1 147 . GLU . 5081 1 148 . THR . 5081 1 149 . ALA . 5081 1 150 . LEU . 5081 1 151 . ASN . 5081 1 152 . GLY . 5081 1 153 . ILE . 5081 1 154 . LEU . 5081 1 155 . ASP . 5081 1 156 . ASP . 5081 1 157 . TYR . 5081 1 158 . GLY . 5081 1 159 . LEU . 5081 1 160 . SER . 5081 1 161 . VAL . 5081 1 162 . ASN . 5081 1 163 . SER . 5081 1 164 . THR . 5081 1 165 . PHE . 5081 1 166 . ASP . 5081 1 167 . GLN . 5081 1 168 . VAL . 5081 1 169 . ALA . 5081 1 170 . ALA . 5081 1 171 . ALA . 5081 1 172 . THR . 5081 1 173 . ALA . 5081 1 174 . VAL . 5081 1 175 . GLY . 5081 1 176 . VAL . 5081 1 177 . GLN . 5081 1 178 . HIS . 5081 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 5081 1 . PHE 2 2 5081 1 . SER 3 3 5081 1 . VAL 4 4 5081 1 . ASN 5 5 5081 1 . TYR 6 6 5081 1 . ASP 7 7 5081 1 . SER 8 8 5081 1 . SER 9 9 5081 1 . PHE 10 10 5081 1 . GLY 11 11 5081 1 . GLY 12 12 5081 1 . TYR 13 13 5081 1 . SER 14 14 5081 1 . ILE 15 15 5081 1 . HIS 16 16 5081 1 . ASP 17 17 5081 1 . TYR 18 18 5081 1 . LEU 19 19 5081 1 . GLY 20 20 5081 1 . GLN 21 21 5081 1 . TRP 22 22 5081 1 . ALA 23 23 5081 1 . SER 24 24 5081 1 . THR 25 25 5081 1 . PHE 26 26 5081 1 . GLY 27 27 5081 1 . ASP 28 28 5081 1 . VAL 29 29 5081 1 . ASN 30 30 5081 1 . HIS 31 31 5081 1 . THR 32 32 5081 1 . ASN 33 33 5081 1 . GLY 34 34 5081 1 . ASN 35 35 5081 1 . VAL 36 36 5081 1 . THR 37 37 5081 1 . ASP 38 38 5081 1 . ALA 39 39 5081 1 . ASN 40 40 5081 1 . SER 41 41 5081 1 . GLY 42 42 5081 1 . GLY 43 43 5081 1 . PHE 44 44 5081 1 . TYR 45 45 5081 1 . GLY 46 46 5081 1 . GLY 47 47 5081 1 . SER 48 48 5081 1 . LEU 49 49 5081 1 . SER 50 50 5081 1 . GLY 51 51 5081 1 . SER 52 52 5081 1 . GLN 53 53 5081 1 . TYR 54 54 5081 1 . ALA 55 55 5081 1 . ILE 56 56 5081 1 . SER 57 57 5081 1 . SER 58 58 5081 1 . THR 59 59 5081 1 . ALA 60 60 5081 1 . ASN 61 61 5081 1 . GLN 62 62 5081 1 . VAL 63 63 5081 1 . THR 64 64 5081 1 . ALA 65 65 5081 1 . PHE 66 66 5081 1 . VAL 67 67 5081 1 . ALA 68 68 5081 1 . GLY 69 69 5081 1 . GLY 70 70 5081 1 . ASN 71 71 5081 1 . LEU 72 72 5081 1 . THR 73 73 5081 1 . TYR 74 74 5081 1 . THR 75 75 5081 1 . LEU 76 76 5081 1 . PHE 77 77 5081 1 . ASN 78 78 5081 1 . GLU 79 79 5081 1 . PRO 80 80 5081 1 . ALA 81 81 5081 1 . HIS 82 82 5081 1 . THR 83 83 5081 1 . LEU 84 84 5081 1 . TYR 85 85 5081 1 . GLY 86 86 5081 1 . GLN 87 87 5081 1 . LEU 88 88 5081 1 . ASP 89 89 5081 1 . SER 90 90 5081 1 . LEU 91 91 5081 1 . SER 92 92 5081 1 . PHE 93 93 5081 1 . GLY 94 94 5081 1 . ASP 95 95 5081 1 . GLY 96 96 5081 1 . LEU 97 97 5081 1 . SER 98 98 5081 1 . GLY 99 99 5081 1 . GLY 100 100 5081 1 . ASP 101 101 5081 1 . THR 102 102 5081 1 . SER 103 103 5081 1 . PRO 104 104 5081 1 . TYR 105 105 5081 1 . SER 106 106 5081 1 . ILE 107 107 5081 1 . GLN 108 108 5081 1 . VAL 109 109 5081 1 . PRO 110 110 5081 1 . ASP 111 111 5081 1 . VAL 112 112 5081 1 . SER 113 113 5081 1 . PHE 114 114 5081 1 . GLY 115 115 5081 1 . GLY 116 116 5081 1 . LEU 117 117 5081 1 . ASN 118 118 5081 1 . LEU 119 119 5081 1 . SER 120 120 5081 1 . SER 121 121 5081 1 . LEU 122 122 5081 1 . GLN 123 123 5081 1 . ALA 124 124 5081 1 . GLN 125 125 5081 1 . GLY 126 126 5081 1 . HIS 127 127 5081 1 . ASP 128 128 5081 1 . GLY 129 129 5081 1 . VAL 130 130 5081 1 . VAL 131 131 5081 1 . HIS 132 132 5081 1 . GLN 133 133 5081 1 . VAL 134 134 5081 1 . VAL 135 135 5081 1 . TYR 136 136 5081 1 . GLY 137 137 5081 1 . LEU 138 138 5081 1 . MET 139 139 5081 1 . SER 140 140 5081 1 . GLY 141 141 5081 1 . ASP 142 142 5081 1 . THR 143 143 5081 1 . GLY 144 144 5081 1 . ALA 145 145 5081 1 . LEU 146 146 5081 1 . GLU 147 147 5081 1 . THR 148 148 5081 1 . ALA 149 149 5081 1 . LEU 150 150 5081 1 . ASN 151 151 5081 1 . GLY 152 152 5081 1 . ILE 153 153 5081 1 . LEU 154 154 5081 1 . ASP 155 155 5081 1 . ASP 156 156 5081 1 . TYR 157 157 5081 1 . GLY 158 158 5081 1 . LEU 159 159 5081 1 . SER 160 160 5081 1 . VAL 161 161 5081 1 . ASN 162 162 5081 1 . SER 163 163 5081 1 . THR 164 164 5081 1 . PHE 165 165 5081 1 . ASP 166 166 5081 1 . GLN 167 167 5081 1 . VAL 168 168 5081 1 . ALA 169 169 5081 1 . ALA 170 170 5081 1 . ALA 171 171 5081 1 . THR 172 172 5081 1 . ALA 173 173 5081 1 . VAL 174 174 5081 1 . GLY 175 175 5081 1 . VAL 176 176 5081 1 . GLN 177 177 5081 1 . HIS 178 178 5081 1 stop_ save_ save_GIX _Entity.Sf_category entity _Entity.Sf_framecode GIX _Entity.Entry_ID 5081 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GIX _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GIX _Entity.Nonpolymer_comp_label $chem_comp_GIX _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GIX . 5081 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 5081 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HasAsm . 615 organism . 'Serratia marcescens' 'Serratia marcescens' . . Eubacteria . Serratia marcescens . . . . . . . . . . . . . . . . . . . . . 5081 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 5081 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HasAsm . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli POP3 . . . . . . . . . . . . plasmid . . pSYC34 . . . . . . 5081 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GIX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GIX _Chem_comp.Entry_ID 5081 _Chem_comp.ID GIX _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING GA' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GIX _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-03-07 _Chem_comp.Modified_date 2011-06-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GIX _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 5 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Ga N4 O4' _Chem_comp.Formula_weight 630.365 _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 3QUG _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 16:06:06 2011 ; _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 InChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; InChI InChI 1.03 5081 GIX XUFWVOPKBVHDTA-RGGAHWMASA-L InChIKey InChI 1.03 5081 GIX CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C SMILES_CANONICAL CACTVS 3.370 5081 GIX CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C SMILES CACTVS 3.370 5081 GIX Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 5081 GIX Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.2 5081 GIX 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 GA . GA . . GA . . N 3 . . . . no no . . . . 8.691 . -18.924 . -2.367 . 1.088 -0.132 0.007 1 . 5081 GIX NA . NA . . N . . S 0 . . . . no no . . . . 9.411 . -20.495 . -3.396 . -0.155 -1.366 -0.526 2 . 5081 GIX NB . NB . . N . . R 1 . . . . no no . . . . 9.567 . -17.383 . -3.582 . 2.200 -1.211 0.983 3 . 5081 GIX NC . NC . . N . . N 0 . . . . yes no . . . . 8.193 . -17.322 . -1.169 . 2.323 0.814 -0.958 4 . 5081 GIX ND . ND . . N . . S 1 . . . . no no . . . . 8.076 . -20.521 . -0.927 . -0.028 1.231 0.508 5 . 5081 GIX C1A . C1A . . C . . N 0 . . . . no no . . . . 9.367 . -21.863 . -3.149 . -1.499 -1.084 -0.644 6 . 5081 GIX O1A . O1A . . O . . N 0 . . . . no no . . . . 8.274 . -24.993 . -6.887 . -6.890 -2.989 -0.815 7 . 5081 GIX C1B . C1B . . C . . N 0 . . . . no no . . . . 10.352 . -17.724 . -4.657 . 1.904 -2.485 1.280 8 . 5081 GIX C1C . C1C . . C . . N 0 . . . . yes no . . . . 8.389 . -15.960 . -1.325 . 3.668 0.508 -0.965 9 . 5081 GIX C1D . C1D . . C . . N 0 . . . . no no . . . . 7.568 . -20.125 . 0.305 . 0.253 2.521 0.277 10 . 5081 GIX O1D . O1D . . O . . N 0 . . . . no no . . . . 8.584 . -23.688 . 3.229 . -6.579 3.541 0.933 11 . 5081 GIX C2A . C2A . . C . . N 0 . . . . no no . . . . 10.047 . -22.513 . -4.240 . -2.023 -2.251 -1.203 12 . 5081 GIX O2A . O2A . . O . . N 0 . . . . no no . . . . 6.929 . -23.694 . -5.642 . -5.851 -2.672 -2.740 13 . 5081 GIX C2B . C2B . . C . . N 0 . . . . no no . . . . 10.794 . -16.468 . -5.277 . 2.901 -2.884 2.196 14 . 5081 GIX C2C . C2C . . C . . N 0 . . . . yes no . . . . 7.837 . -15.314 . -0.176 . 4.210 1.394 -1.885 15 . 5081 GIX C2D . C2D . . C . . N 0 . . . . no no . . . . 7.239 . -21.314 . 1.057 . -0.777 3.239 1.017 16 . 5081 GIX O2D . O2D . . O . . N 0 . . . . no no . . . . 10.586 . -23.452 . 2.281 . -5.544 3.082 2.830 17 . 5081 GIX C3A . C3A . . C . . N 0 . . . . no no . . . . 10.570 . -21.570 . -5.045 . -1.097 -3.265 -1.011 18 . 5081 GIX C3B . C3B . . C . . N 0 . . . . no no . . . . 10.342 . -15.443 . -4.516 . 3.967 -2.007 2.022 19 . 5081 GIX C3C . C3C . . C . . N 0 . . . . yes no . . . . 7.403 . -16.240 . 0.707 . 3.244 2.383 -2.160 20 . 5081 GIX C3D . C3D . . C . . N 0 . . . . no no . . . . 7.655 . -22.550 . 0.197 . -1.798 2.335 1.214 21 . 5081 GIX C4A . C4A . . C . . N 0 . . . . no no . . . . 10.219 . -20.255 . -4.514 . -0.004 -2.723 -0.333 22 . 5081 GIX C4B . C4B . . C . . N 0 . . . . no no . . . . 9.594 . -16.011 . -3.428 . 3.532 -1.070 0.979 23 . 5081 GIX C4C . C4C . . C . . N 0 . . . . yes no . . . . 7.673 . -17.564 . 0.110 . 2.147 2.133 -1.315 24 . 5081 GIX C4D . C4D . . C . . N 0 . . . . no no . . . . 8.211 . -21.908 . -1.000 . -1.358 1.095 0.586 25 . 5081 GIX CAA . CAA . . C . . N 0 . . . . no no . . . . 10.166 . -24.064 . -4.386 . -3.356 -2.384 -1.892 26 . 5081 GIX CAB . CAB . . C . . N 0 . . . . no no . . . . 10.436 . -13.900 . -4.635 . 5.257 -2.017 2.733 27 . 5081 GIX CAC . CAC . . C . . N 0 . . . . no no . . . . 6.725 . -16.064 . 2.095 . 3.362 3.474 -3.145 28 . 5081 GIX CAD . CAD . . C . . N 0 . . . . no no . . . . 7.546 . -24.079 . 0.507 . -3.102 2.578 1.930 29 . 5081 GIX CBA . CBA . . C . . N 0 . . . . no no . . . . 8.785 . -24.732 . -4.511 . -4.447 -2.632 -0.848 30 . 5081 GIX CBB . CBB . . C . . N 0 . . . . no no . . . . 11.191 . -13.311 . -5.549 . 6.179 -1.103 2.449 31 . 5081 GIX CBC . CBC . . C . . N 0 . . . . no no . . . . 6.757 . -14.887 . 2.759 . 4.445 4.243 -3.159 32 . 5081 GIX CBD . CBD . . C . . N 0 . . . . no no . . . . 8.919 . -24.580 . 0.989 . -4.181 2.954 0.913 33 . 5081 GIX CGA . CGA . . C . . N 0 . . . . no no . . . . 7.954 . -24.452 . -5.769 . -5.781 -2.766 -1.537 34 . 5081 GIX CGD . CGD . . C . . N 0 . . . . no no . . . . 9.390 . -23.857 . 2.247 . -5.484 3.197 1.629 35 . 5081 GIX CHA . CHA . . C . . N 0 . . . . no no . . . . 8.710 . -22.516 . -2.126 . -2.065 0.059 -0.066 36 . 5081 GIX CHB . CHB . . C . . N 0 . . . . no no . . . . 10.572 . -19.025 . -5.093 . 0.940 -3.236 0.562 37 . 5081 GIX CHC . CHC . . C . . N 0 . . . . no no . . . . 8.924 . -15.334 . -2.445 . 4.233 -0.337 0.007 38 . 5081 GIX CHD . CHD . . C . . N 0 . . . . no no . . . . 7.340 . -18.779 . 0.722 . 1.197 2.942 -0.688 39 . 5081 GIX CMA . CMA . . C . . N 0 . . . . no no . . . . 11.413 . -21.831 . -6.328 . -1.245 -4.698 -1.454 40 . 5081 GIX CMB . CMB . . C . . N 0 . . . . no no . . . . 11.630 . -16.392 . -6.568 . 2.825 -4.031 3.170 41 . 5081 GIX CMC . CMC . . C . . N 0 . . . . no no . . . . 7.799 . -13.769 . -0.118 . 5.589 1.312 -2.487 42 . 5081 GIX CMD . CMD . . C . . N 0 . . . . no no . . . . 6.597 . -21.377 . 2.441 . -0.734 4.674 1.473 43 . 5081 GIX HO1A . HO1A . . H . . N 0 . . . . no no . . . . 7.646 . -24.739 . -7.553 . -7.722 -3.068 -1.301 44 . 5081 GIX HO1D . HO1D . . H . . N 0 . . . . no no . . . . 9.032 . -23.233 . 3.932 . -7.391 3.687 1.436 45 . 5081 GIX HAA . HAA . . H . . N 0 . . . . no no . . . . 10.751 . -24.290 . -5.290 . -3.577 -1.467 -2.437 46 . 5081 GIX HAAA . HAAA . . H . . N 0 . . . . no no . . . . 10.673 . -24.465 . -3.496 . -3.323 -3.222 -2.589 47 . 5081 GIX HAB . HAB . . H . . N 0 . . . . no no . . . . 9.868 . -13.287 . -3.951 . 5.453 -2.767 3.485 48 . 5081 GIX HAC . HAC . . H . . N 0 . . . . no no . . . . 6.215 . -16.905 . 2.541 . 2.567 3.648 -3.855 49 . 5081 GIX HAD . HAD . . H . . N 0 . . . . no no . . . . 6.792 . -24.247 . 1.290 . -3.400 1.673 2.459 50 . 5081 GIX HADA . HADA . . H . . N 0 . . . . no no . . . . 7.249 . -24.623 . -0.402 . -2.977 3.392 2.645 51 . 5081 GIX HBA . HBA . . H . . N 0 . . . . no no . . . . 8.957 . -25.818 . -4.482 . -4.226 -3.550 -0.303 52 . 5081 GIX HBAA . HBAA . . H . . N 0 . . . . no no . . . . 8.188 . -24.384 . -3.655 . -4.481 -1.795 -0.151 53 . 5081 GIX HBB . HBB . . H . . N 0 . . . . no no . . . . 11.232 . -12.233 . -5.602 . 7.125 -1.111 2.970 54 . 5081 GIX HBBA . HBBA . . H . . N 0 . . . . no no . . . . 11.766 . -13.908 . -6.241 . 5.983 -0.354 1.697 55 . 5081 GIX HBC . HBC . . H . . N 0 . . . . no no . . . . 6.276 . -14.797 . 3.722 . 4.531 5.042 -3.880 56 . 5081 GIX HBCA . HBCA . . H . . N 0 . . . . no no . . . . 7.263 . -14.037 . 2.327 . 5.240 4.069 -2.448 57 . 5081 GIX HBD . HBD . . H . . N 0 . . . . no no . . . . 8.841 . -25.654 . 1.212 . -3.882 3.859 0.384 58 . 5081 GIX HBDA . HBDA . . H . . N 0 . . . . no no . . . . 9.655 . -24.407 . 0.190 . -4.305 2.140 0.198 59 . 5081 GIX HHA . HHA . . H . . N 0 . . . . no no . . . . 8.578 . -23.584 . -2.218 . -3.139 0.158 -0.124 60 . 5081 GIX HHB . HHB . . H . . N 0 . . . . no no . . . . 11.101 . -19.103 . -6.031 . 0.935 -4.304 0.721 61 . 5081 GIX HHC . HHC . . H . . N 0 . . . . no no . . . . 8.806 . -14.265 . -2.544 . 5.308 -0.431 0.006 62 . 5081 GIX HHD . HHD . . H . . N 0 . . . . no no . . . . 6.825 . -18.681 . 1.666 . 1.182 3.985 -0.967 63 . 5081 GIX HMA . HMA . . H . . N 0 . . . . no no . . . . 10.745 . -21.896 . -7.199 . -2.203 -4.825 -1.959 64 . 5081 GIX HMAA . HMAA . . H . . N 0 . . . . no no . . . . 12.125 . -21.005 . -6.473 . -0.436 -4.950 -2.141 65 . 5081 GIX HMAB . HMAB . . H . . N 0 . . . . no no . . . . 11.965 . -22.776 . -6.218 . -1.202 -5.354 -0.585 66 . 5081 GIX HMB . HMB . . H . . N 0 . . . . no no . . . . 11.826 . -15.339 . -6.817 . 3.207 -4.936 2.696 67 . 5081 GIX HMBA . HMBA . . H . . N 0 . . . . no no . . . . 12.585 . -16.917 . -6.418 . 3.426 -3.801 4.050 68 . 5081 GIX HMBB . HMBB . . H . . N 0 . . . . no no . . . . 11.076 . -16.867 . -7.392 . 1.788 -4.187 3.468 69 . 5081 GIX HMC . HMC . . H . . N 0 . . . . no no . . . . 6.857 . -13.408 . -0.557 . 5.553 0.720 -3.401 70 . 5081 GIX HMCA . HMCA . . H . . N 0 . . . . no no . . . . 7.865 . -13.440 . 0.930 . 5.945 2.316 -2.719 71 . 5081 GIX HMCB . HMCB . . H . . N 0 . . . . no no . . . . 8.648 . -13.360 . -0.685 . 6.269 0.842 -1.776 72 . 5081 GIX HMD . HMD . . H . . N 0 . . . . no no . . . . 6.475 . -22.428 . 2.742 . -1.154 5.315 0.698 73 . 5081 GIX HMDA . HMDA . . H . . N 0 . . . . no no . . . . 7.241 . -20.860 . 3.168 . -1.315 4.782 2.389 74 . 5081 GIX HMDB . HMDB . . H . . N 0 . . . . no no . . . . 5.612 . -20.888 . 2.411 . 0.300 4.964 1.663 75 . 5081 GIX 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 . SING GA NA no N 1 . 5081 GIX 2 . SING GA NB no N 2 . 5081 GIX 3 . SING GA NC no N 3 . 5081 GIX 4 . SING GA ND no N 4 . 5081 GIX 5 . SING NA C1A no N 5 . 5081 GIX 6 . SING NA C4A no N 6 . 5081 GIX 7 . DOUB NB C1B no N 7 . 5081 GIX 8 . SING NB C4B no N 8 . 5081 GIX 9 . SING NC C1C yes N 9 . 5081 GIX 10 . SING NC C4C yes N 10 . 5081 GIX 11 . SING ND C1D no N 11 . 5081 GIX 12 . DOUB ND C4D no N 12 . 5081 GIX 13 . SING C1A C2A no N 13 . 5081 GIX 14 . DOUB C1A CHA no N 14 . 5081 GIX 15 . SING O1A CGA no N 15 . 5081 GIX 16 . SING C1B C2B no N 16 . 5081 GIX 17 . SING C1B CHB no N 17 . 5081 GIX 18 . DOUB C1C C2C yes N 18 . 5081 GIX 19 . SING C1C CHC no N 19 . 5081 GIX 20 . SING C1D C2D no N 20 . 5081 GIX 21 . DOUB C1D CHD no N 21 . 5081 GIX 22 . SING O1D CGD no N 22 . 5081 GIX 23 . DOUB C2A C3A no N 23 . 5081 GIX 24 . SING C2A CAA no N 24 . 5081 GIX 25 . DOUB O2A CGA no N 25 . 5081 GIX 26 . DOUB C2B C3B no N 26 . 5081 GIX 27 . SING C2B CMB no N 27 . 5081 GIX 28 . SING C2C C3C yes N 28 . 5081 GIX 29 . SING C2C CMC no N 29 . 5081 GIX 30 . DOUB C2D C3D no N 30 . 5081 GIX 31 . SING C2D CMD no N 31 . 5081 GIX 32 . DOUB O2D CGD no N 32 . 5081 GIX 33 . SING C3A C4A no N 33 . 5081 GIX 34 . SING C3A CMA no N 34 . 5081 GIX 35 . SING C3B C4B no N 35 . 5081 GIX 36 . SING C3B CAB no N 36 . 5081 GIX 37 . DOUB C3C C4C yes N 37 . 5081 GIX 38 . SING C3C CAC no N 38 . 5081 GIX 39 . SING C3D C4D no N 39 . 5081 GIX 40 . SING C3D CAD no N 40 . 5081 GIX 41 . DOUB C4A CHB no N 41 . 5081 GIX 42 . DOUB C4B CHC no N 42 . 5081 GIX 43 . SING C4C CHD no N 43 . 5081 GIX 44 . SING C4D CHA no N 44 . 5081 GIX 45 . SING CAA CBA no N 45 . 5081 GIX 46 . DOUB CAB CBB no N 46 . 5081 GIX 47 . DOUB CAC CBC no N 47 . 5081 GIX 48 . SING CAD CBD no N 48 . 5081 GIX 49 . SING CBA CGA no N 49 . 5081 GIX 50 . SING CBD CGD no N 50 . 5081 GIX 51 . SING O1A HO1A no N 51 . 5081 GIX 52 . SING O1D HO1D no N 52 . 5081 GIX 53 . SING CAA HAA no N 53 . 5081 GIX 54 . SING CAA HAAA no N 54 . 5081 GIX 55 . SING CAB HAB no N 55 . 5081 GIX 56 . SING CAC HAC no N 56 . 5081 GIX 57 . SING CAD HAD no N 57 . 5081 GIX 58 . SING CAD HADA no N 58 . 5081 GIX 59 . SING CBA HBA no N 59 . 5081 GIX 60 . SING CBA HBAA no N 60 . 5081 GIX 61 . SING CBB HBB no N 61 . 5081 GIX 62 . SING CBB HBBA no N 62 . 5081 GIX 63 . SING CBC HBC no N 63 . 5081 GIX 64 . SING CBC HBCA no N 64 . 5081 GIX 65 . SING CBD HBD no N 65 . 5081 GIX 66 . SING CBD HBDA no N 66 . 5081 GIX 67 . SING CHA HHA no N 67 . 5081 GIX 68 . SING CHB HHB no N 68 . 5081 GIX 69 . SING CHC HHC no N 69 . 5081 GIX 70 . SING CHD HHD no N 70 . 5081 GIX 71 . SING CMA HMA no N 71 . 5081 GIX 72 . SING CMA HMAA no N 72 . 5081 GIX 73 . SING CMA HMAB no N 73 . 5081 GIX 74 . SING CMB HMB no N 74 . 5081 GIX 75 . SING CMB HMBA no N 75 . 5081 GIX 76 . SING CMB HMBB no N 76 . 5081 GIX 77 . SING CMC HMC no N 77 . 5081 GIX 78 . SING CMC HMCA no N 78 . 5081 GIX 79 . SING CMC HMCB no N 79 . 5081 GIX 80 . SING CMD HMD no N 80 . 5081 GIX 81 . SING CMD HMDA no N 81 . 5081 GIX 82 . SING CMD HMDB no N 82 . 5081 GIX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5081 _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 HasAsm '[U-95% 13C; U-95% 15N]' . . 1 $HasAsm . . 2.0 . . mM . . . . 5081 1 2 'protoporphyrin IX containing Gallium' . . . 2 $GIX . . 2.0 . . mM . . . . 5081 1 3 Na2HPO4 . . . . . . . 20 . . mM . . . . 5081 1 4 NaH2PO4 . . . . . . . 20 . . mM . . . . 5081 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond _Sample_condition_list.Entry_ID 5081 _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 pH 5.6 0.1 n/a 5081 1 temperature 303 0.5 K 5081 1 'ionic strength' 0.02 0.001 M 5081 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 5081 _Software.ID 1 _Software.Name NMRpipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5081 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 5081 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5081 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 5081 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 5081 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5081 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5081 _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 Varian Unity . 500 . . . 5081 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 5081 _Experiment_list.ID 1 _Experiment_list.Details ; Trosy options were used for 1H-15N HSQC, HNCO, HNCACB and CBCA(CO)NH experiments. A triple resonance z-gradient probe was employed. ; 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 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5081 1 2 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5081 1 3 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5081 1 4 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5081 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 5081 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 external cylindrical parallel . . . . . . 5081 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5081 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5081 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5081 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond _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 $sample_1 . 5081 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 1 1 1 ALA CA C 13 51.815 0.250 . 1 . . . . . . . . 5081 1 2 . 2 1 1 1 ALA HA H 1 4.308 0.010 . 1 . . . . . . . . 5081 1 3 . 2 1 1 1 ALA CB C 13 19.395 0.250 . 1 . . . . . . . . 5081 1 4 . 2 1 1 1 ALA C C 13 173.111 0.050 . 1 . . . . . . . . 5081 1 5 . 2 1 2 2 PHE N N 15 123.574 0.350 . 1 . . . . . . . . 5081 1 6 . 2 1 2 2 PHE H H 1 8.775 0.015 . 1 . . . . . . . . 5081 1 7 . 2 1 2 2 PHE CA C 13 58.032 0.250 . 1 . . . . . . . . 5081 1 8 . 2 1 2 2 PHE HA H 1 5.181 0.010 . 1 . . . . . . . . 5081 1 9 . 2 1 2 2 PHE CB C 13 39.810 0.250 . 1 . . . . . . . . 5081 1 10 . 2 1 2 2 PHE C C 13 174.212 0.050 . 1 . . . . . . . . 5081 1 11 . 2 1 3 3 SER N N 15 120.838 0.350 . 1 . . . . . . . . 5081 1 12 . 2 1 3 3 SER H H 1 8.055 0.015 . 1 . . . . . . . . 5081 1 13 . 2 1 3 3 SER CA C 13 56.490 0.250 . 1 . . . . . . . . 5081 1 14 . 2 1 3 3 SER HA H 1 4.485 0.010 . 1 . . . . . . . . 5081 1 15 . 2 1 3 3 SER CB C 13 66.529 0.250 . 1 . . . . . . . . 5081 1 16 . 2 1 3 3 SER C C 13 171.694 0.050 . 1 . . . . . . . . 5081 1 17 . 2 1 4 4 VAL N N 15 114.561 0.350 . 1 . . . . . . . . 5081 1 18 . 2 1 4 4 VAL H H 1 8.412 0.015 . 1 . . . . . . . . 5081 1 19 . 2 1 4 4 VAL CA C 13 58.809 0.250 . 1 . . . . . . . . 5081 1 20 . 2 1 4 4 VAL HA H 1 5.118 0.010 . 1 . . . . . . . . 5081 1 21 . 2 1 4 4 VAL CB C 13 35.761 0.250 . 1 . . . . . . . . 5081 1 22 . 2 1 4 4 VAL C C 13 173.070 0.050 . 1 . . . . . . . . 5081 1 23 . 2 1 5 5 ASN N N 15 122.905 0.350 . 1 . . . . . . . . 5081 1 24 . 2 1 5 5 ASN H H 1 8.576 0.015 . 1 . . . . . . . . 5081 1 25 . 2 1 5 5 ASN CA C 13 52.427 0.250 . 1 . . . . . . . . 5081 1 26 . 2 1 5 5 ASN HA H 1 4.928 0.010 . 1 . . . . . . . . 5081 1 27 . 2 1 5 5 ASN CB C 13 41.807 0.250 . 1 . . . . . . . . 5081 1 28 . 2 1 5 5 ASN C C 13 173.085 0.050 . 1 . . . . . . . . 5081 1 29 . 2 1 6 6 TYR N N 15 118.460 0.350 . 1 . . . . . . . . 5081 1 30 . 2 1 6 6 TYR H H 1 7.861 0.015 . 1 . . . . . . . . 5081 1 31 . 2 1 6 6 TYR CA C 13 54.828 0.250 . 1 . . . . . . . . 5081 1 32 . 2 1 6 6 TYR HA H 1 5.177 0.010 . 1 . . . . . . . . 5081 1 33 . 2 1 6 6 TYR CB C 13 38.886 0.250 . 1 . . . . . . . . 5081 1 34 . 2 1 6 6 TYR C C 13 173.906 0.050 . 1 . . . . . . . . 5081 1 35 . 2 1 7 7 ASP N N 15 122.028 0.350 . 1 . . . . . . . . 5081 1 36 . 2 1 7 7 ASP H H 1 8.405 0.015 . 1 . . . . . . . . 5081 1 37 . 2 1 7 7 ASP CA C 13 54.854 0.250 . 1 . . . . . . . . 5081 1 38 . 2 1 7 7 ASP HA H 1 4.441 0.010 . 1 . . . . . . . . 5081 1 39 . 2 1 7 7 ASP CB C 13 43.467 0.250 . 1 . . . . . . . . 5081 1 40 . 2 1 7 7 ASP C C 13 178.057 0.050 . 1 . . . . . . . . 5081 1 41 . 2 1 8 8 SER N N 15 122.444 0.350 . 1 . . . . . . . . 5081 1 42 . 2 1 8 8 SER H H 1 8.827 0.015 . 1 . . . . . . . . 5081 1 43 . 2 1 8 8 SER CA C 13 62.457 0.250 . 1 . . . . . . . . 5081 1 44 . 2 1 8 8 SER HA H 1 4.113 0.010 . 1 . . . . . . . . 5081 1 45 . 2 1 8 8 SER CB C 13 62.957 0.250 . 1 . . . . . . . . 5081 1 46 . 2 1 8 8 SER C C 13 176.467 0.050 . 1 . . . . . . . . 5081 1 47 . 2 1 9 9 SER N N 15 119.740 0.350 . 1 . . . . . . . . 5081 1 48 . 2 1 9 9 SER H H 1 8.763 0.015 . 1 . . . . . . . . 5081 1 49 . 2 1 9 9 SER CA C 13 61.881 0.250 . 1 . . . . . . . . 5081 1 50 . 2 1 9 9 SER HA H 1 4.161 0.010 . 1 . . . . . . . . 5081 1 51 . 2 1 9 9 SER CB C 13 62.498 0.250 . 1 . . . . . . . . 5081 1 52 . 2 1 9 9 SER C C 13 176.047 0.050 . 1 . . . . . . . . 5081 1 53 . 2 1 10 10 PHE N N 15 119.069 0.350 . 1 . . . . . . . . 5081 1 54 . 2 1 10 10 PHE H H 1 8.311 0.015 . 1 . . . . . . . . 5081 1 55 . 2 1 10 10 PHE CA C 13 58.062 0.250 . 1 . . . . . . . . 5081 1 56 . 2 1 10 10 PHE HA H 1 4.684 0.010 . 1 . . . . . . . . 5081 1 57 . 2 1 10 10 PHE CB C 13 38.975 0.250 . 1 . . . . . . . . 5081 1 58 . 2 1 10 10 PHE C C 13 176.835 0.050 . 1 . . . . . . . . 5081 1 59 . 2 1 11 11 GLY N N 15 106.526 0.350 . 1 . . . . . . . . 5081 1 60 . 2 1 11 11 GLY H H 1 8.018 0.015 . 1 . . . . . . . . 5081 1 61 . 2 1 11 11 GLY CA C 13 49.442 0.250 . 1 . . . . . . . . 5081 1 62 . 2 1 11 11 GLY HA2 H 1 4.298 0.050 . 2 . . . . . . . . 5081 1 63 . 2 1 11 11 GLY HA3 H 1 3.703 0.050 . 2 . . . . . . . . 5081 1 64 . 2 1 11 11 GLY C C 13 173.853 0.050 . 1 . . . . . . . . 5081 1 65 . 2 1 12 12 GLY N N 15 102.773 0.350 . 1 . . . . . . . . 5081 1 66 . 2 1 12 12 GLY H H 1 8.624 0.015 . 1 . . . . . . . . 5081 1 67 . 2 1 12 12 GLY CA C 13 44.646 0.250 . 1 . . . . . . . . 5081 1 68 . 2 1 12 12 GLY HA2 H 1 4.561 0.050 . 2 . . . . . . . . 5081 1 69 . 2 1 12 12 GLY HA3 H 1 3.746 0.050 . 2 . . . . . . . . 5081 1 70 . 2 1 12 12 GLY C C 13 175.576 0.050 . 1 . . . . . . . . 5081 1 71 . 2 1 13 13 TYR N N 15 123.140 0.350 . 1 . . . . . . . . 5081 1 72 . 2 1 13 13 TYR H H 1 8.415 0.015 . 1 . . . . . . . . 5081 1 73 . 2 1 13 13 TYR CA C 13 57.349 0.250 . 1 . . . . . . . . 5081 1 74 . 2 1 13 13 TYR HA H 1 4.856 0.010 . 1 . . . . . . . . 5081 1 75 . 2 1 13 13 TYR CB C 13 38.540 0.250 . 1 . . . . . . . . 5081 1 76 . 2 1 13 13 TYR C C 13 176.494 0.050 . 1 . . . . . . . . 5081 1 77 . 2 1 14 14 SER N N 15 114.650 0.350 . 1 . . . . . . . . 5081 1 78 . 2 1 14 14 SER H H 1 9.086 0.015 . 1 . . . . . . . . 5081 1 79 . 2 1 14 14 SER CA C 13 56.475 0.250 . 1 . . . . . . . . 5081 1 80 . 2 1 14 14 SER HA H 1 4.878 0.010 . 1 . . . . . . . . 5081 1 81 . 2 1 14 14 SER CB C 13 65.084 0.250 . 1 . . . . . . . . 5081 1 82 . 2 1 14 14 SER C C 13 175.545 0.050 . 1 . . . . . . . . 5081 1 83 . 2 1 15 15 ILE N N 15 122.139 0.350 . 1 . . . . . . . . 5081 1 84 . 2 1 15 15 ILE H H 1 7.528 0.015 . 1 . . . . . . . . 5081 1 85 . 2 1 15 15 ILE CA C 13 65.525 0.250 . 1 . . . . . . . . 5081 1 86 . 2 1 15 15 ILE HA H 1 3.637 0.010 . 1 . . . . . . . . 5081 1 87 . 2 1 15 15 ILE CB C 13 36.824 0.250 . 1 . . . . . . . . 5081 1 88 . 2 1 15 15 ILE C C 13 178.360 0.050 . 1 . . . . . . . . 5081 1 89 . 2 1 16 16 HIS N N 15 116.686 0.350 . 1 . . . . . . . . 5081 1 90 . 2 1 16 16 HIS H H 1 8.969 0.015 . 1 . . . . . . . . 5081 1 91 . 2 1 16 16 HIS CA C 13 59.407 0.250 . 1 . . . . . . . . 5081 1 92 . 2 1 16 16 HIS HA H 1 4.090 0.010 . 1 . . . . . . . . 5081 1 93 . 2 1 16 16 HIS CB C 13 28.691 0.250 . 1 . . . . . . . . 5081 1 94 . 2 1 16 16 HIS C C 13 176.606 0.050 . 1 . . . . . . . . 5081 1 95 . 2 1 17 17 ASP N N 15 120.962 0.350 . 1 . . . . . . . . 5081 1 96 . 2 1 17 17 ASP H H 1 8.699 0.015 . 1 . . . . . . . . 5081 1 97 . 2 1 17 17 ASP CA C 13 57.236 0.250 . 1 . . . . . . . . 5081 1 98 . 2 1 17 17 ASP HA H 1 4.362 0.010 . 1 . . . . . . . . 5081 1 99 . 2 1 17 17 ASP CB C 13 39.391 0.250 . 1 . . . . . . . . 5081 1 100 . 2 1 17 17 ASP C C 13 180.150 0.050 . 1 . . . . . . . . 5081 1 101 . 2 1 18 18 TYR N N 15 120.802 0.350 . 1 . . . . . . . . 5081 1 102 . 2 1 18 18 TYR H H 1 8.601 0.015 . 1 . . . . . . . . 5081 1 103 . 2 1 18 18 TYR CA C 13 63.366 0.250 . 1 . . . . . . . . 5081 1 104 . 2 1 18 18 TYR HA H 1 3.967 0.010 . 1 . . . . . . . . 5081 1 105 . 2 1 18 18 TYR CB C 13 39.198 0.250 . 1 . . . . . . . . 5081 1 106 . 2 1 18 18 TYR C C 13 176.342 0.050 . 1 . . . . . . . . 5081 1 107 . 2 1 19 19 LEU N N 15 119.062 0.350 . 1 . . . . . . . . 5081 1 108 . 2 1 19 19 LEU H H 1 8.543 0.015 . 1 . . . . . . . . 5081 1 109 . 2 1 19 19 LEU CA C 13 57.602 0.250 . 1 . . . . . . . . 5081 1 110 . 2 1 19 19 LEU HA H 1 3.680 0.010 . 1 . . . . . . . . 5081 1 111 . 2 1 19 19 LEU CB C 13 40.460 0.250 . 1 . . . . . . . . 5081 1 112 . 2 1 19 19 LEU C C 13 178.630 0.050 . 1 . . . . . . . . 5081 1 113 . 2 1 20 20 GLY N N 15 105.438 0.350 . 1 . . . . . . . . 5081 1 114 . 2 1 20 20 GLY H H 1 8.082 0.015 . 1 . . . . . . . . 5081 1 115 . 2 1 20 20 GLY CA C 13 46.793 0.250 . 1 . . . . . . . . 5081 1 116 . 2 1 20 20 GLY HA2 H 1 3.862 0.050 . 2 . . . . . . . . 5081 1 117 . 2 1 20 20 GLY HA3 H 1 3.725 0.050 . 2 . . . . . . . . 5081 1 118 . 2 1 20 20 GLY C C 13 176.655 0.050 . 1 . . . . . . . . 5081 1 119 . 2 1 21 21 GLN N N 15 124.789 0.350 . 1 . . . . . . . . 5081 1 120 . 2 1 21 21 GLN H H 1 7.578 0.015 . 1 . . . . . . . . 5081 1 121 . 2 1 21 21 GLN CA C 13 58.873 0.250 . 1 . . . . . . . . 5081 1 122 . 2 1 21 21 GLN HA H 1 4.115 0.010 . 1 . . . . . . . . 5081 1 123 . 2 1 21 21 GLN CB C 13 28.339 0.250 . 1 . . . . . . . . 5081 1 124 . 2 1 21 21 GLN C C 13 178.550 0.050 . 1 . . . . . . . . 5081 1 125 . 2 1 22 22 TRP N N 15 123.594 0.350 . 1 . . . . . . . . 5081 1 126 . 2 1 22 22 TRP H H 1 8.901 0.015 . 1 . . . . . . . . 5081 1 127 . 2 1 22 22 TRP CA C 13 62.531 0.250 . 1 . . . . . . . . 5081 1 128 . 2 1 22 22 TRP HA H 1 3.918 0.010 . 1 . . . . . . . . 5081 1 129 . 2 1 22 22 TRP CB C 13 27.891 0.250 . 1 . . . . . . . . 5081 1 130 . 2 1 22 22 TRP C C 13 177.915 0.050 . 1 . . . . . . . . 5081 1 131 . 2 1 23 23 ALA N N 15 120.822 0.350 . 1 . . . . . . . . 5081 1 132 . 2 1 23 23 ALA H H 1 8.925 0.015 . 1 . . . . . . . . 5081 1 133 . 2 1 23 23 ALA CA C 13 55.744 0.250 . 1 . . . . . . . . 5081 1 134 . 2 1 23 23 ALA HA H 1 3.540 0.010 . 1 . . . . . . . . 5081 1 135 . 2 1 23 23 ALA CB C 13 17.921 0.250 . 1 . . . . . . . . 5081 1 136 . 2 1 23 23 ALA C C 13 181.000 0.050 . 1 . . . . . . . . 5081 1 137 . 2 1 24 24 SER N N 15 113.289 0.350 . 1 . . . . . . . . 5081 1 138 . 2 1 24 24 SER H H 1 7.892 0.015 . 1 . . . . . . . . 5081 1 139 . 2 1 24 24 SER CA C 13 61.020 0.250 . 1 . . . . . . . . 5081 1 140 . 2 1 24 24 SER HA H 1 4.153 0.010 . 1 . . . . . . . . 5081 1 141 . 2 1 24 24 SER CB C 13 62.920 0.250 . 1 . . . . . . . . 5081 1 142 . 2 1 24 24 SER C C 13 175.637 0.050 . 1 . . . . . . . . 5081 1 143 . 2 1 25 25 THR N N 15 116.644 0.350 . 1 . . . . . . . . 5081 1 144 . 2 1 25 25 THR H H 1 7.391 0.015 . 1 . . . . . . . . 5081 1 145 . 2 1 25 25 THR CA C 13 64.630 0.250 . 1 . . . . . . . . 5081 1 146 . 2 1 25 25 THR HA H 1 3.939 0.010 . 1 . . . . . . . . 5081 1 147 . 2 1 25 25 THR CB C 13 68.741 0.250 . 1 . . . . . . . . 5081 1 148 . 2 1 25 25 THR C C 13 174.426 0.050 . 1 . . . . . . . . 5081 1 149 . 2 1 26 26 PHE N N 15 122.455 0.350 . 1 . . . . . . . . 5081 1 150 . 2 1 26 26 PHE H H 1 8.743 0.015 . 1 . . . . . . . . 5081 1 151 . 2 1 26 26 PHE CA C 13 61.537 0.250 . 1 . . . . . . . . 5081 1 152 . 2 1 26 26 PHE HA H 1 3.426 0.010 . 1 . . . . . . . . 5081 1 153 . 2 1 26 26 PHE CB C 13 39.596 0.250 . 1 . . . . . . . . 5081 1 154 . 2 1 26 26 PHE C C 13 177.517 0.050 . 1 . . . . . . . . 5081 1 155 . 2 1 27 27 GLY N N 15 106.847 0.350 . 1 . . . . . . . . 5081 1 156 . 2 1 27 27 GLY H H 1 8.059 0.015 . 1 . . . . . . . . 5081 1 157 . 2 1 27 27 GLY CA C 13 44.904 0.250 . 1 . . . . . . . . 5081 1 158 . 2 1 27 27 GLY HA2 H 1 3.635 0.050 . 2 . . . . . . . . 5081 1 159 . 2 1 27 27 GLY HA3 H 1 3.473 0.050 . 2 . . . . . . . . 5081 1 160 . 2 1 27 27 GLY C C 13 168.884 0.050 . 1 . . . . . . . . 5081 1 161 . 2 1 28 28 ASP N N 15 117.356 0.350 . 1 . . . . . . . . 5081 1 162 . 2 1 28 28 ASP H H 1 7.359 0.015 . 1 . . . . . . . . 5081 1 163 . 2 1 28 28 ASP CA C 13 51.602 0.250 . 1 . . . . . . . . 5081 1 164 . 2 1 28 28 ASP HA H 1 4.654 0.010 . 1 . . . . . . . . 5081 1 165 . 2 1 28 28 ASP CB C 13 42.515 0.250 . 1 . . . . . . . . 5081 1 166 . 2 1 28 28 ASP C C 13 178.211 0.050 . 1 . . . . . . . . 5081 1 167 . 2 1 29 29 VAL N N 15 119.265 0.350 . 1 . . . . . . . . 5081 1 168 . 2 1 29 29 VAL H H 1 8.133 0.015 . 1 . . . . . . . . 5081 1 169 . 2 1 29 29 VAL CA C 13 61.761 0.250 . 1 . . . . . . . . 5081 1 170 . 2 1 29 29 VAL HA H 1 4.226 0.010 . 1 . . . . . . . . 5081 1 171 . 2 1 29 29 VAL CB C 13 31.125 0.250 . 1 . . . . . . . . 5081 1 172 . 2 1 29 29 VAL C C 13 177.318 0.050 . 1 . . . . . . . . 5081 1 173 . 2 1 30 30 ASN N N 15 123.338 0.350 . 1 . . . . . . . . 5081 1 174 . 2 1 30 30 ASN H H 1 9.082 0.015 . 1 . . . . . . . . 5081 1 175 . 2 1 30 30 ASN CA C 13 52.877 0.250 . 1 . . . . . . . . 5081 1 176 . 2 1 30 30 ASN HA H 1 3.874 0.010 . 1 . . . . . . . . 5081 1 177 . 2 1 30 30 ASN CB C 13 35.604 0.250 . 1 . . . . . . . . 5081 1 178 . 2 1 30 30 ASN C C 13 173.204 0.050 . 1 . . . . . . . . 5081 1 179 . 2 1 31 31 HIS N N 15 120.719 0.350 . 1 . . . . . . . . 5081 1 180 . 2 1 31 31 HIS H H 1 8.239 0.015 . 1 . . . . . . . . 5081 1 181 . 2 1 31 31 HIS CA C 13 53.942 0.250 . 1 . . . . . . . . 5081 1 182 . 2 1 31 31 HIS HA H 1 2.955 0.010 . 1 . . . . . . . . 5081 1 183 . 2 1 31 31 HIS CB C 13 25.142 0.250 . 1 . . . . . . . . 5081 1 184 . 2 1 31 31 HIS C C 13 172.096 0.050 . 1 . . . . . . . . 5081 1 185 . 2 1 32 32 THR N N 15 112.749 0.350 . 1 . . . . . . . . 5081 1 186 . 2 1 32 32 THR H H 1 6.675 0.015 . 1 . . . . . . . . 5081 1 187 . 2 1 32 32 THR CA C 13 58.114 0.250 . 1 . . . . . . . . 5081 1 188 . 2 1 32 32 THR HA H 1 4.501 0.010 . 1 . . . . . . . . 5081 1 189 . 2 1 32 32 THR CB C 13 73.046 0.250 . 1 . . . . . . . . 5081 1 190 . 2 1 32 32 THR C C 13 173.346 0.050 . 1 . . . . . . . . 5081 1 191 . 2 1 33 33 ASN N N 15 120.191 0.350 . 1 . . . . . . . . 5081 1 192 . 2 1 33 33 ASN H H 1 9.855 0.015 . 1 . . . . . . . . 5081 1 193 . 2 1 33 33 ASN CA C 13 55.247 0.250 . 1 . . . . . . . . 5081 1 194 . 2 1 33 33 ASN HA H 1 5.018 0.010 . 1 . . . . . . . . 5081 1 195 . 2 1 33 33 ASN CB C 13 37.940 0.250 . 1 . . . . . . . . 5081 1 196 . 2 1 33 33 ASN C C 13 177.068 0.050 . 1 . . . . . . . . 5081 1 197 . 2 1 34 34 GLY N N 15 111.800 0.350 . 1 . . . . . . . . 5081 1 198 . 2 1 34 34 GLY H H 1 9.311 0.015 . 1 . . . . . . . . 5081 1 199 . 2 1 34 34 GLY CA C 13 45.692 0.250 . 1 . . . . . . . . 5081 1 200 . 2 1 34 34 GLY HA2 H 1 4.340 0.050 . 2 . . . . . . . . 5081 1 201 . 2 1 34 34 GLY HA3 H 1 3.915 0.050 . 2 . . . . . . . . 5081 1 202 . 2 1 34 34 GLY C C 13 174.675 0.050 . 1 . . . . . . . . 5081 1 203 . 2 1 35 35 ASN N N 15 117.135 0.350 . 1 . . . . . . . . 5081 1 204 . 2 1 35 35 ASN H H 1 8.562 0.015 . 1 . . . . . . . . 5081 1 205 . 2 1 35 35 ASN CA C 13 52.760 0.250 . 1 . . . . . . . . 5081 1 206 . 2 1 35 35 ASN HA H 1 4.986 0.010 . 1 . . . . . . . . 5081 1 207 . 2 1 35 35 ASN CB C 13 41.437 0.250 . 1 . . . . . . . . 5081 1 208 . 2 1 35 35 ASN C C 13 174.662 0.050 . 1 . . . . . . . . 5081 1 209 . 2 1 36 36 VAL N N 15 122.697 0.350 . 1 . . . . . . . . 5081 1 210 . 2 1 36 36 VAL H H 1 7.951 0.015 . 1 . . . . . . . . 5081 1 211 . 2 1 36 36 VAL CA C 13 62.925 0.250 . 1 . . . . . . . . 5081 1 212 . 2 1 36 36 VAL HA H 1 3.636 0.010 . 1 . . . . . . . . 5081 1 213 . 2 1 36 36 VAL CB C 13 30.456 0.250 . 1 . . . . . . . . 5081 1 214 . 2 1 36 36 VAL C C 13 176.033 0.050 . 1 . . . . . . . . 5081 1 215 . 2 1 37 37 THR N N 15 120.756 0.350 . 1 . . . . . . . . 5081 1 216 . 2 1 37 37 THR H H 1 8.875 0.015 . 1 . . . . . . . . 5081 1 217 . 2 1 37 37 THR CA C 13 59.524 0.250 . 1 . . . . . . . . 5081 1 218 . 2 1 37 37 THR HA H 1 4.689 0.010 . 1 . . . . . . . . 5081 1 219 . 2 1 37 37 THR CB C 13 72.816 0.250 . 1 . . . . . . . . 5081 1 220 . 2 1 37 37 THR C C 13 174.597 0.050 . 1 . . . . . . . . 5081 1 221 . 2 1 38 38 ASP N N 15 118.701 0.350 . 1 . . . . . . . . 5081 1 222 . 2 1 38 38 ASP H H 1 8.747 0.015 . 1 . . . . . . . . 5081 1 223 . 2 1 38 38 ASP CA C 13 56.718 0.250 . 1 . . . . . . . . 5081 1 224 . 2 1 38 38 ASP HA H 1 4.489 0.010 . 1 . . . . . . . . 5081 1 225 . 2 1 38 38 ASP CB C 13 39.880 0.250 . 1 . . . . . . . . 5081 1 226 . 2 1 38 38 ASP C C 13 177.608 0.050 . 1 . . . . . . . . 5081 1 227 . 2 1 39 39 ALA N N 15 119.740 0.350 . 1 . . . . . . . . 5081 1 228 . 2 1 39 39 ALA H H 1 7.863 0.015 . 1 . . . . . . . . 5081 1 229 . 2 1 39 39 ALA CA C 13 53.599 0.250 . 1 . . . . . . . . 5081 1 230 . 2 1 39 39 ALA HA H 1 4.142 0.010 . 1 . . . . . . . . 5081 1 231 . 2 1 39 39 ALA CB C 13 18.655 0.250 . 1 . . . . . . . . 5081 1 232 . 2 1 39 39 ALA C C 13 177.888 0.050 . 1 . . . . . . . . 5081 1 233 . 2 1 40 40 ASN N N 15 113.507 0.350 . 1 . . . . . . . . 5081 1 234 . 2 1 40 40 ASN H H 1 7.478 0.015 . 1 . . . . . . . . 5081 1 235 . 2 1 40 40 ASN CA C 13 51.198 0.250 . 1 . . . . . . . . 5081 1 236 . 2 1 40 40 ASN HA H 1 4.448 0.010 . 1 . . . . . . . . 5081 1 237 . 2 1 40 40 ASN CB C 13 37.344 0.250 . 1 . . . . . . . . 5081 1 238 . 2 1 40 40 ASN C C 13 174.690 0.050 . 1 . . . . . . . . 5081 1 239 . 2 1 41 41 SER N N 15 112.070 0.350 . 1 . . . . . . . . 5081 1 240 . 2 1 41 41 SER H H 1 7.115 0.015 . 1 . . . . . . . . 5081 1 241 . 2 1 41 41 SER CA C 13 60.229 0.250 . 1 . . . . . . . . 5081 1 242 . 2 1 41 41 SER HA H 1 2.558 0.010 . 1 . . . . . . . . 5081 1 243 . 2 1 41 41 SER CB C 13 63.539 0.250 . 1 . . . . . . . . 5081 1 244 . 2 1 41 41 SER C C 13 174.851 0.050 . 1 . . . . . . . . 5081 1 245 . 2 1 42 42 GLY N N 15 110.239 0.350 . 1 . . . . . . . . 5081 1 246 . 2 1 42 42 GLY H H 1 8.338 0.015 . 1 . . . . . . . . 5081 1 247 . 2 1 42 42 GLY CA C 13 45.040 0.250 . 1 . . . . . . . . 5081 1 248 . 2 1 42 42 GLY HA2 H 1 4.025 0.050 . 2 . . . . . . . . 5081 1 249 . 2 1 42 42 GLY HA3 H 1 3.642 0.050 . 2 . . . . . . . . 5081 1 250 . 2 1 42 42 GLY C C 13 172.826 0.050 . 1 . . . . . . . . 5081 1 251 . 2 1 43 43 GLY N N 15 106.778 0.350 . 1 . . . . . . . . 5081 1 252 . 2 1 43 43 GLY H H 1 7.722 0.015 . 1 . . . . . . . . 5081 1 253 . 2 1 43 43 GLY CA C 13 45.747 0.250 . 1 . . . . . . . . 5081 1 254 . 2 1 43 43 GLY HA2 H 1 4.731 0.050 . 1 . . . . . . . . 5081 1 255 . 2 1 43 43 GLY HA3 H 1 4.731 0.050 . 1 . . . . . . . . 5081 1 256 . 2 1 43 43 GLY C C 13 170.129 0.050 . 1 . . . . . . . . 5081 1 257 . 2 1 44 44 PHE N N 15 116.624 0.350 . 1 . . . . . . . . 5081 1 258 . 2 1 44 44 PHE H H 1 9.112 0.015 . 1 . . . . . . . . 5081 1 259 . 2 1 44 44 PHE CA C 13 57.088 0.250 . 1 . . . . . . . . 5081 1 260 . 2 1 44 44 PHE HA H 1 5.947 0.010 . 1 . . . . . . . . 5081 1 261 . 2 1 44 44 PHE CB C 13 42.711 0.250 . 1 . . . . . . . . 5081 1 262 . 2 1 44 44 PHE C C 13 177.362 0.050 . 1 . . . . . . . . 5081 1 263 . 2 1 45 45 TYR N N 15 121.061 0.350 . 1 . . . . . . . . 5081 1 264 . 2 1 45 45 TYR H H 1 8.804 0.015 . 1 . . . . . . . . 5081 1 265 . 2 1 45 45 TYR CA C 13 57.430 0.250 . 1 . . . . . . . . 5081 1 266 . 2 1 45 45 TYR HA H 1 5.193 0.010 . 1 . . . . . . . . 5081 1 267 . 2 1 45 45 TYR CB C 13 41.549 0.250 . 1 . . . . . . . . 5081 1 268 . 2 1 45 45 TYR C C 13 175.242 0.050 . 1 . . . . . . . . 5081 1 269 . 2 1 46 46 GLY N N 15 115.329 0.350 . 1 . . . . . . . . 5081 1 270 . 2 1 46 46 GLY H H 1 8.486 0.015 . 1 . . . . . . . . 5081 1 271 . 2 1 46 46 GLY CA C 13 44.469 0.250 . 1 . . . . . . . . 5081 1 272 . 2 1 46 46 GLY HA2 H 1 4.518 0.050 . 1 . . . . . . . . 5081 1 273 . 2 1 46 46 GLY HA3 H 1 3.296 0.050 . 1 . . . . . . . . 5081 1 274 . 2 1 46 46 GLY C C 13 173.723 0.050 . 1 . . . . . . . . 5081 1 275 . 2 1 47 47 GLY N N 15 110.340 0.350 . 1 . . . . . . . . 5081 1 276 . 2 1 47 47 GLY H H 1 7.721 0.015 . 1 . . . . . . . . 5081 1 277 . 2 1 47 47 GLY CA C 13 44.976 0.250 . 1 . . . . . . . . 5081 1 278 . 2 1 47 47 GLY HA2 H 1 4.243 0.050 . 2 . . . . . . . . 5081 1 279 . 2 1 47 47 GLY HA3 H 1 4.107 0.050 . 2 . . . . . . . . 5081 1 280 . 2 1 47 47 GLY C C 13 171.947 0.050 . 1 . . . . . . . . 5081 1 281 . 2 1 48 48 SER N N 15 113.157 0.350 . 1 . . . . . . . . 5081 1 282 . 2 1 48 48 SER H H 1 8.340 0.015 . 1 . . . . . . . . 5081 1 283 . 2 1 48 48 SER CA C 13 60.346 0.250 . 1 . . . . . . . . 5081 1 284 . 2 1 48 48 SER HA H 1 4.872 0.010 . 1 . . . . . . . . 5081 1 285 . 2 1 48 48 SER CB C 13 63.391 0.250 . 1 . . . . . . . . 5081 1 286 . 2 1 48 48 SER C C 13 176.289 0.050 . 1 . . . . . . . . 5081 1 287 . 2 1 49 49 LEU N N 15 121.389 0.350 . 1 . . . . . . . . 5081 1 288 . 2 1 49 49 LEU H H 1 8.271 0.015 . 1 . . . . . . . . 5081 1 289 . 2 1 49 49 LEU CA C 13 53.721 0.250 . 1 . . . . . . . . 5081 1 290 . 2 1 49 49 LEU HA H 1 4.495 0.010 . 1 . . . . . . . . 5081 1 291 . 2 1 49 49 LEU CB C 13 42.783 0.250 . 1 . . . . . . . . 5081 1 292 . 2 1 49 49 LEU C C 13 172.318 0.050 . 1 . . . . . . . . 5081 1 293 . 2 1 50 50 SER N N 15 110.239 0.350 . 1 . . . . . . . . 5081 1 294 . 2 1 50 50 SER H H 1 6.701 0.015 . 1 . . . . . . . . 5081 1 295 . 2 1 50 50 SER CA C 13 55.495 0.250 . 1 . . . . . . . . 5081 1 296 . 2 1 50 50 SER HA H 1 4.175 0.010 . 1 . . . . . . . . 5081 1 297 . 2 1 50 50 SER CB C 13 65.179 0.250 . 1 . . . . . . . . 5081 1 298 . 2 1 50 50 SER C C 13 171.577 0.050 . 1 . . . . . . . . 5081 1 299 . 2 1 51 51 GLY N N 15 102.682 0.350 . 1 . . . . . . . . 5081 1 300 . 2 1 51 51 GLY H H 1 8.548 0.015 . 1 . . . . . . . . 5081 1 301 . 2 1 51 51 GLY CA C 13 45.294 0.250 . 1 . . . . . . . . 5081 1 302 . 2 1 51 51 GLY HA2 H 1 4.985 0.050 . 1 . . . . . . . . 5081 1 303 . 2 1 51 51 GLY HA3 H 1 4.985 0.050 . 1 . . . . . . . . 5081 1 304 . 2 1 51 51 GLY C C 13 172.593 0.050 . 1 . . . . . . . . 5081 1 305 . 2 1 52 52 SER N N 15 112.556 0.350 . 1 . . . . . . . . 5081 1 306 . 2 1 52 52 SER H H 1 8.488 0.015 . 1 . . . . . . . . 5081 1 307 . 2 1 52 52 SER CA C 13 57.863 0.250 . 1 . . . . . . . . 5081 1 308 . 2 1 52 52 SER HA H 1 5.417 0.010 . 1 . . . . . . . . 5081 1 309 . 2 1 52 52 SER CB C 13 64.113 0.250 . 1 . . . . . . . . 5081 1 310 . 2 1 52 52 SER C C 13 176.683 0.050 . 1 . . . . . . . . 5081 1 311 . 2 1 53 53 GLN N N 15 117.457 0.350 . 1 . . . . . . . . 5081 1 312 . 2 1 53 53 GLN H H 1 8.155 0.015 . 1 . . . . . . . . 5081 1 313 . 2 1 53 53 GLN CA C 13 54.435 0.250 . 1 . . . . . . . . 5081 1 314 . 2 1 53 53 GLN HA H 1 6.057 0.010 . 1 . . . . . . . . 5081 1 315 . 2 1 53 53 GLN CB C 13 37.936 0.250 . 1 . . . . . . . . 5081 1 316 . 2 1 53 53 GLN C C 13 175.076 0.050 . 1 . . . . . . . . 5081 1 317 . 2 1 54 54 TYR N N 15 121.437 0.350 . 1 . . . . . . . . 5081 1 318 . 2 1 54 54 TYR H H 1 9.156 0.015 . 1 . . . . . . . . 5081 1 319 . 2 1 54 54 TYR CA C 13 57.100 0.250 . 1 . . . . . . . . 5081 1 320 . 2 1 54 54 TYR HA H 1 5.018 0.010 . 1 . . . . . . . . 5081 1 321 . 2 1 54 54 TYR CB C 13 42.685 0.250 . 1 . . . . . . . . 5081 1 322 . 2 1 54 54 TYR C C 13 172.198 0.050 . 1 . . . . . . . . 5081 1 323 . 2 1 55 55 ALA N N 15 128.169 0.350 . 1 . . . . . . . . 5081 1 324 . 2 1 55 55 ALA H H 1 7.820 0.015 . 1 . . . . . . . . 5081 1 325 . 2 1 55 55 ALA CA C 13 49.658 0.250 . 1 . . . . . . . . 5081 1 326 . 2 1 55 55 ALA HA H 1 4.340 0.010 . 1 . . . . . . . . 5081 1 327 . 2 1 55 55 ALA CB C 13 24.229 0.250 . 1 . . . . . . . . 5081 1 328 . 2 1 55 55 ALA C C 13 174.166 0.050 . 1 . . . . . . . . 5081 1 329 . 2 1 56 56 ILE N N 15 116.658 0.350 . 1 . . . . . . . . 5081 1 330 . 2 1 56 56 ILE H H 1 7.062 0.015 . 1 . . . . . . . . 5081 1 331 . 2 1 56 56 ILE CA C 13 60.518 0.250 . 1 . . . . . . . . 5081 1 332 . 2 1 56 56 ILE HA H 1 3.985 0.010 . 1 . . . . . . . . 5081 1 333 . 2 1 56 56 ILE CB C 13 40.492 0.250 . 1 . . . . . . . . 5081 1 334 . 2 1 56 56 ILE C C 13 170.565 0.050 . 1 . . . . . . . . 5081 1 335 . 2 1 57 57 SER N N 15 117.018 0.350 . 1 . . . . . . . . 5081 1 336 . 2 1 57 57 SER H H 1 7.330 0.015 . 1 . . . . . . . . 5081 1 337 . 2 1 57 57 SER CA C 13 55.926 0.250 . 1 . . . . . . . . 5081 1 338 . 2 1 57 57 SER HA H 1 5.179 0.010 . 1 . . . . . . . . 5081 1 339 . 2 1 57 57 SER CB C 13 65.939 0.250 . 1 . . . . . . . . 5081 1 340 . 2 1 57 57 SER C C 13 172.552 0.050 . 1 . . . . . . . . 5081 1 341 . 2 1 58 58 SER N N 15 114.175 0.350 . 1 . . . . . . . . 5081 1 342 . 2 1 58 58 SER H H 1 8.596 0.015 . 1 . . . . . . . . 5081 1 343 . 2 1 58 58 SER CA C 13 57.857 0.250 . 1 . . . . . . . . 5081 1 344 . 2 1 58 58 SER HA H 1 2.785 0.010 . 1 . . . . . . . . 5081 1 345 . 2 1 58 58 SER CB C 13 65.280 0.250 . 1 . . . . . . . . 5081 1 346 . 2 1 58 58 SER C C 13 170.349 0.050 . 1 . . . . . . . . 5081 1 347 . 2 1 59 59 THR N N 15 120.622 0.350 . 1 . . . . . . . . 5081 1 348 . 2 1 59 59 THR H H 1 8.205 0.015 . 1 . . . . . . . . 5081 1 349 . 2 1 59 59 THR CA C 13 62.458 0.250 . 1 . . . . . . . . 5081 1 350 . 2 1 59 59 THR HA H 1 4.201 0.010 . 1 . . . . . . . . 5081 1 351 . 2 1 59 59 THR CB C 13 67.920 0.250 . 1 . . . . . . . . 5081 1 352 . 2 1 59 59 THR C C 13 174.959 0.050 . 1 . . . . . . . . 5081 1 353 . 2 1 60 60 ALA N N 15 127.473 0.350 . 1 . . . . . . . . 5081 1 354 . 2 1 60 60 ALA H H 1 8.360 0.015 . 1 . . . . . . . . 5081 1 355 . 2 1 60 60 ALA CA C 13 53.755 0.250 . 1 . . . . . . . . 5081 1 356 . 2 1 60 60 ALA HA H 1 4.199 0.010 . 1 . . . . . . . . 5081 1 357 . 2 1 60 60 ALA CB C 13 18.138 0.250 . 1 . . . . . . . . 5081 1 358 . 2 1 60 60 ALA C C 13 178.994 0.050 . 1 . . . . . . . . 5081 1 359 . 2 1 61 61 ASN N N 15 110.782 0.350 . 1 . . . . . . . . 5081 1 360 . 2 1 61 61 ASN H H 1 7.430 0.015 . 1 . . . . . . . . 5081 1 361 . 2 1 61 61 ASN CA C 13 51.175 0.250 . 1 . . . . . . . . 5081 1 362 . 2 1 61 61 ASN HA H 1 4.827 0.010 . 1 . . . . . . . . 5081 1 363 . 2 1 61 61 ASN CB C 13 39.333 0.250 . 1 . . . . . . . . 5081 1 364 . 2 1 61 61 ASN C C 13 175.635 0.050 . 1 . . . . . . . . 5081 1 365 . 2 1 62 62 GLN N N 15 111.333 0.350 . 1 . . . . . . . . 5081 1 366 . 2 1 62 62 GLN H H 1 7.095 0.015 . 1 . . . . . . . . 5081 1 367 . 2 1 62 62 GLN CA C 13 58.474 0.250 . 1 . . . . . . . . 5081 1 368 . 2 1 62 62 GLN HA H 1 4.195 0.010 . 1 . . . . . . . . 5081 1 369 . 2 1 62 62 GLN CB C 13 26.845 0.250 . 1 . . . . . . . . 5081 1 370 . 2 1 62 62 GLN C C 13 175.259 0.050 . 1 . . . . . . . . 5081 1 371 . 2 1 63 63 VAL N N 15 115.937 0.350 . 1 . . . . . . . . 5081 1 372 . 2 1 63 63 VAL H H 1 8.459 0.015 . 1 . . . . . . . . 5081 1 373 . 2 1 63 63 VAL CA C 13 63.949 0.250 . 1 . . . . . . . . 5081 1 374 . 2 1 63 63 VAL HA H 1 4.448 0.010 . 1 . . . . . . . . 5081 1 375 . 2 1 63 63 VAL CB C 13 35.475 0.250 . 1 . . . . . . . . 5081 1 376 . 2 1 63 63 VAL C C 13 176.162 0.050 . 1 . . . . . . . . 5081 1 377 . 2 1 64 64 THR N N 15 125.534 0.350 . 1 . . . . . . . . 5081 1 378 . 2 1 64 64 THR H H 1 9.064 0.015 . 1 . . . . . . . . 5081 1 379 . 2 1 64 64 THR CA C 13 65.990 0.250 . 1 . . . . . . . . 5081 1 380 . 2 1 64 64 THR HA H 1 4.813 0.010 . 1 . . . . . . . . 5081 1 381 . 2 1 64 64 THR CB C 13 68.664 0.250 . 1 . . . . . . . . 5081 1 382 . 2 1 64 64 THR C C 13 173.775 0.050 . 1 . . . . . . . . 5081 1 383 . 2 1 65 65 ALA N N 15 127.676 0.350 . 1 . . . . . . . . 5081 1 384 . 2 1 65 65 ALA H H 1 9.646 0.015 . 1 . . . . . . . . 5081 1 385 . 2 1 65 65 ALA CA C 13 52.263 0.250 . 1 . . . . . . . . 5081 1 386 . 2 1 65 65 ALA HA H 1 5.709 0.010 . 1 . . . . . . . . 5081 1 387 . 2 1 65 65 ALA CB C 13 24.840 0.250 . 1 . . . . . . . . 5081 1 388 . 2 1 65 65 ALA C C 13 177.073 0.050 . 1 . . . . . . . . 5081 1 389 . 2 1 66 66 PHE N N 15 112.953 0.350 . 1 . . . . . . . . 5081 1 390 . 2 1 66 66 PHE H H 1 7.899 0.015 . 1 . . . . . . . . 5081 1 391 . 2 1 66 66 PHE CA C 13 56.966 0.250 . 1 . . . . . . . . 5081 1 392 . 2 1 66 66 PHE HA H 1 5.463 0.010 . 1 . . . . . . . . 5081 1 393 . 2 1 66 66 PHE CB C 13 42.131 0.250 . 1 . . . . . . . . 5081 1 394 . 2 1 66 66 PHE C C 13 172.135 0.050 . 1 . . . . . . . . 5081 1 395 . 2 1 67 67 VAL N N 15 115.668 0.350 . 1 . . . . . . . . 5081 1 396 . 2 1 67 67 VAL H H 1 8.271 0.015 . 1 . . . . . . . . 5081 1 397 . 2 1 67 67 VAL CA C 13 60.767 0.250 . 1 . . . . . . . . 5081 1 398 . 2 1 67 67 VAL HA H 1 4.318 0.010 . 1 . . . . . . . . 5081 1 399 . 2 1 67 67 VAL CB C 13 35.653 0.250 . 1 . . . . . . . . 5081 1 400 . 2 1 67 67 VAL C C 13 175.880 0.050 . 1 . . . . . . . . 5081 1 401 . 2 1 68 68 ALA N N 15 134.710 0.350 . 1 . . . . . . . . 5081 1 402 . 2 1 68 68 ALA H H 1 10.145 0.015 . 1 . . . . . . . . 5081 1 403 . 2 1 68 68 ALA CA C 13 50.075 0.250 . 1 . . . . . . . . 5081 1 404 . 2 1 68 68 ALA HA H 1 5.421 0.010 . 1 . . . . . . . . 5081 1 405 . 2 1 68 68 ALA CB C 13 20.828 0.250 . 1 . . . . . . . . 5081 1 406 . 2 1 68 68 ALA C C 13 175.284 0.050 . 1 . . . . . . . . 5081 1 407 . 2 1 69 69 GLY N N 15 109.821 0.350 . 1 . . . . . . . . 5081 1 408 . 2 1 69 69 GLY H H 1 9.255 0.015 . 1 . . . . . . . . 5081 1 409 . 2 1 69 69 GLY CA C 13 43.560 0.250 . 1 . . . . . . . . 5081 1 410 . 2 1 69 69 GLY HA2 H 1 5.607 0.050 . 1 . . . . . . . . 5081 1 411 . 2 1 69 69 GLY HA3 H 1 5.607 0.050 . 1 . . . . . . . . 5081 1 412 . 2 1 69 69 GLY C C 13 173.735 0.050 . 1 . . . . . . . . 5081 1 413 . 2 1 70 70 GLY N N 15 111.800 0.350 . 1 . . . . . . . . 5081 1 414 . 2 1 70 70 GLY H H 1 8.785 0.015 . 1 . . . . . . . . 5081 1 415 . 2 1 70 70 GLY CA C 13 53.805 0.250 . 1 . . . . . . . . 5081 1 416 . 2 1 70 70 GLY HA2 H 1 4.882 0.050 . 1 . . . . . . . . 5081 1 417 . 2 1 70 70 GLY HA3 H 1 4.882 0.050 . 1 . . . . . . . . 5081 1 418 . 2 1 70 70 GLY C C 13 172.041 0.050 . 1 . . . . . . . . 5081 1 419 . 2 1 71 71 ASN N N 15 125.976 0.350 . 1 . . . . . . . . 5081 1 420 . 2 1 71 71 ASN H H 1 9.468 0.015 . 1 . . . . . . . . 5081 1 421 . 2 1 71 71 ASN CA C 13 53.805 0.250 . 1 . . . . . . . . 5081 1 422 . 2 1 71 71 ASN HA H 1 5.014 0.010 . 1 . . . . . . . . 5081 1 423 . 2 1 71 71 ASN CB C 13 39.103 0.250 . 1 . . . . . . . . 5081 1 424 . 2 1 71 71 ASN C C 13 174.202 0.050 . 1 . . . . . . . . 5081 1 425 . 2 1 72 72 LEU N N 15 126.399 0.350 . 1 . . . . . . . . 5081 1 426 . 2 1 72 72 LEU H H 1 8.750 0.015 . 1 . . . . . . . . 5081 1 427 . 2 1 72 72 LEU CA C 13 54.186 0.250 . 1 . . . . . . . . 5081 1 428 . 2 1 72 72 LEU HA H 1 5.064 0.010 . 1 . . . . . . . . 5081 1 429 . 2 1 72 72 LEU CB C 13 46.953 0.250 . 1 . . . . . . . . 5081 1 430 . 2 1 72 72 LEU C C 13 175.419 0.050 . 1 . . . . . . . . 5081 1 431 . 2 1 73 73 THR N N 15 116.908 0.350 . 1 . . . . . . . . 5081 1 432 . 2 1 73 73 THR H H 1 8.339 0.015 . 1 . . . . . . . . 5081 1 433 . 2 1 73 73 THR CA C 13 62.580 0.250 . 1 . . . . . . . . 5081 1 434 . 2 1 73 73 THR HA H 1 4.050 0.010 . 1 . . . . . . . . 5081 1 435 . 2 1 73 73 THR CB C 13 71.459 0.250 . 1 . . . . . . . . 5081 1 436 . 2 1 73 73 THR C C 13 169.870 0.050 . 1 . . . . . . . . 5081 1 437 . 2 1 74 74 TYR N N 15 126.453 0.350 . 1 . . . . . . . . 5081 1 438 . 2 1 74 74 TYR H H 1 8.498 0.015 . 1 . . . . . . . . 5081 1 439 . 2 1 74 74 TYR CA C 13 53.491 0.250 . 1 . . . . . . . . 5081 1 440 . 2 1 74 74 TYR HA H 1 5.301 0.010 . 1 . . . . . . . . 5081 1 441 . 2 1 74 74 TYR CB C 13 41.916 0.250 . 1 . . . . . . . . 5081 1 442 . 2 1 74 74 TYR C C 13 175.695 0.050 . 1 . . . . . . . . 5081 1 443 . 2 1 75 75 THR N N 15 113.963 0.350 . 1 . . . . . . . . 5081 1 444 . 2 1 75 75 THR H H 1 7.662 0.015 . 1 . . . . . . . . 5081 1 445 . 2 1 75 75 THR CA C 13 62.209 0.250 . 1 . . . . . . . . 5081 1 446 . 2 1 75 75 THR HA H 1 3.340 0.010 . 1 . . . . . . . . 5081 1 447 . 2 1 75 75 THR CB C 13 69.101 0.250 . 1 . . . . . . . . 5081 1 448 . 2 1 75 75 THR C C 13 174.990 0.050 . 1 . . . . . . . . 5081 1 449 . 2 1 76 76 LEU N N 15 116.309 0.350 . 1 . . . . . . . . 5081 1 450 . 2 1 76 76 LEU H H 1 3.335 0.015 . 1 . . . . . . . . 5081 1 451 . 2 1 76 76 LEU CA C 13 56.885 0.250 . 1 . . . . . . . . 5081 1 452 . 2 1 76 76 LEU HA H 1 0.507 0.050 . 1 . . . . . . . . 5081 1 453 . 2 1 76 76 LEU CB C 13 37.517 0.250 . 1 . . . . . . . . 5081 1 454 . 2 1 76 76 LEU C C 13 171.589 0.050 . 1 . . . . . . . . 5081 1 455 . 2 1 77 77 PHE N N 15 121.150 0.350 . 1 . . . . . . . . 5081 1 456 . 2 1 77 77 PHE H H 1 7.382 0.015 . 1 . . . . . . . . 5081 1 457 . 2 1 77 77 PHE CA C 13 57.207 0.250 . 1 . . . . . . . . 5081 1 458 . 2 1 77 77 PHE HA H 1 3.808 0.010 . 1 . . . . . . . . 5081 1 459 . 2 1 77 77 PHE CB C 13 38.256 0.250 . 1 . . . . . . . . 5081 1 460 . 2 1 77 77 PHE C C 13 176.079 0.050 . 1 . . . . . . . . 5081 1 461 . 2 1 78 78 ASN N N 15 120.453 0.350 . 1 . . . . . . . . 5081 1 462 . 2 1 78 78 ASN H H 1 7.638 0.015 . 1 . . . . . . . . 5081 1 463 . 2 1 78 78 ASN CA C 13 52.791 0.250 . 1 . . . . . . . . 5081 1 464 . 2 1 78 78 ASN HA H 1 4.255 0.010 . 1 . . . . . . . . 5081 1 465 . 2 1 78 78 ASN CB C 13 38.321 0.250 . 1 . . . . . . . . 5081 1 466 . 2 1 78 78 ASN C C 13 172.789 0.050 . 1 . . . . . . . . 5081 1 467 . 2 1 79 79 GLU N N 15 117.427 0.350 . 1 . . . . . . . . 5081 1 468 . 2 1 79 79 GLU H H 1 7.858 0.015 . 1 . . . . . . . . 5081 1 469 . 2 1 79 79 GLU CA C 13 53.984 0.250 . 1 . . . . . . . . 5081 1 470 . 2 1 79 79 GLU HA H 1 4.022 0.010 . 1 . . . . . . . . 5081 1 471 . 2 1 79 79 GLU CB C 13 29.818 0.250 . 1 . . . . . . . . 5081 1 472 . 2 1 79 79 GLU C C 13 175.632 0.125 . 1 . . . . . . . . 5081 1 473 . 2 1 80 80 PRO CA C 13 61.597 0.250 . 1 . . . . . . . . 5081 1 474 . 2 1 80 80 PRO HA H 1 4.399 0.010 . 1 . . . . . . . . 5081 1 475 . 2 1 80 80 PRO CB C 13 31.874 0.250 . 1 . . . . . . . . 5081 1 476 . 2 1 80 80 PRO C C 13 177.208 0.050 . 1 . . . . . . . . 5081 1 477 . 2 1 81 81 ALA N N 15 131.893 0.350 . 1 . . . . . . . . 5081 1 478 . 2 1 81 81 ALA H H 1 8.160 0.015 . 1 . . . . . . . . 5081 1 479 . 2 1 81 81 ALA CA C 13 52.757 0.250 . 1 . . . . . . . . 5081 1 480 . 2 1 81 81 ALA HA H 1 3.227 0.010 . 1 . . . . . . . . 5081 1 481 . 2 1 81 81 ALA CB C 13 18.285 0.250 . 1 . . . . . . . . 5081 1 482 . 2 1 81 81 ALA C C 13 176.615 0.050 . 1 . . . . . . . . 5081 1 483 . 2 1 82 82 HIS N N 15 117.704 0.350 . 1 . . . . . . . . 5081 1 484 . 2 1 82 82 HIS H H 1 7.505 0.015 . 1 . . . . . . . . 5081 1 485 . 2 1 82 82 HIS CA C 13 54.642 0.250 . 1 . . . . . . . . 5081 1 486 . 2 1 82 82 HIS HA H 1 0.676 0.050 . 1 . . . . . . . . 5081 1 487 . 2 1 82 82 HIS CB C 13 22.606 0.250 . 1 . . . . . . . . 5081 1 488 . 2 1 82 82 HIS C C 13 170.799 0.050 . 1 . . . . . . . . 5081 1 489 . 2 1 83 83 THR N N 15 113.206 0.350 . 1 . . . . . . . . 5081 1 490 . 2 1 83 83 THR H H 1 7.063 0.015 . 1 . . . . . . . . 5081 1 491 . 2 1 83 83 THR CA C 13 61.963 0.250 . 1 . . . . . . . . 5081 1 492 . 2 1 83 83 THR HA H 1 4.601 0.010 . 1 . . . . . . . . 5081 1 493 . 2 1 83 83 THR CB C 13 70.550 0.250 . 1 . . . . . . . . 5081 1 494 . 2 1 83 83 THR C C 13 173.696 0.050 . 1 . . . . . . . . 5081 1 495 . 2 1 84 84 LEU N N 15 132.236 0.350 . 1 . . . . . . . . 5081 1 496 . 2 1 84 84 LEU H H 1 10.108 0.015 . 1 . . . . . . . . 5081 1 497 . 2 1 84 84 LEU CA C 13 53.425 0.250 . 1 . . . . . . . . 5081 1 498 . 2 1 84 84 LEU HA H 1 5.341 0.010 . 1 . . . . . . . . 5081 1 499 . 2 1 84 84 LEU CB C 13 44.550 0.250 . 1 . . . . . . . . 5081 1 500 . 2 1 84 84 LEU C C 13 174.849 0.050 . 1 . . . . . . . . 5081 1 501 . 2 1 85 85 TYR N N 15 125.034 0.350 . 1 . . . . . . . . 5081 1 502 . 2 1 85 85 TYR H H 1 9.478 0.015 . 1 . . . . . . . . 5081 1 503 . 2 1 85 85 TYR CA C 13 55.668 0.250 . 1 . . . . . . . . 5081 1 504 . 2 1 85 85 TYR HA H 1 4.881 0.010 . 1 . . . . . . . . 5081 1 505 . 2 1 85 85 TYR CB C 13 40.333 0.250 . 1 . . . . . . . . 5081 1 506 . 2 1 85 85 TYR C C 13 171.194 0.050 . 1 . . . . . . . . 5081 1 507 . 2 1 86 86 GLY N N 15 105.827 0.350 . 1 . . . . . . . . 5081 1 508 . 2 1 86 86 GLY H H 1 7.731 0.015 . 1 . . . . . . . . 5081 1 509 . 2 1 86 86 GLY CA C 13 43.720 0.250 . 1 . . . . . . . . 5081 1 510 . 2 1 86 86 GLY HA2 H 1 5.268 0.050 . 1 . . . . . . . . 5081 1 511 . 2 1 86 86 GLY HA3 H 1 5.268 0.050 . 1 . . . . . . . . 5081 1 512 . 2 1 86 86 GLY C C 13 171.665 0.050 . 1 . . . . . . . . 5081 1 513 . 2 1 87 87 GLN N N 15 122.172 0.350 . 1 . . . . . . . . 5081 1 514 . 2 1 87 87 GLN H H 1 8.697 0.015 . 1 . . . . . . . . 5081 1 515 . 2 1 87 87 GLN CA C 13 54.616 0.250 . 1 . . . . . . . . 5081 1 516 . 2 1 87 87 GLN HA H 1 5.113 0.010 . 1 . . . . . . . . 5081 1 517 . 2 1 87 87 GLN CB C 13 31.096 0.250 . 1 . . . . . . . . 5081 1 518 . 2 1 87 87 GLN C C 13 173.763 0.050 . 1 . . . . . . . . 5081 1 519 . 2 1 88 88 LEU N N 15 127.465 0.350 . 1 . . . . . . . . 5081 1 520 . 2 1 88 88 LEU H H 1 9.336 0.015 . 1 . . . . . . . . 5081 1 521 . 2 1 88 88 LEU CA C 13 53.673 0.250 . 1 . . . . . . . . 5081 1 522 . 2 1 88 88 LEU HA H 1 4.787 0.010 . 1 . . . . . . . . 5081 1 523 . 2 1 88 88 LEU CB C 13 45.665 0.250 . 1 . . . . . . . . 5081 1 524 . 2 1 88 88 LEU C C 13 172.816 0.050 . 1 . . . . . . . . 5081 1 525 . 2 1 89 89 ASP N N 15 125.057 0.350 . 1 . . . . . . . . 5081 1 526 . 2 1 89 89 ASP H H 1 9.446 0.015 . 1 . . . . . . . . 5081 1 527 . 2 1 89 89 ASP CA C 13 55.077 0.250 . 1 . . . . . . . . 5081 1 528 . 2 1 89 89 ASP HA H 1 5.247 0.010 . 1 . . . . . . . . 5081 1 529 . 2 1 89 89 ASP CB C 13 44.909 0.250 . 1 . . . . . . . . 5081 1 530 . 2 1 89 89 ASP C C 13 176.051 0.050 . 1 . . . . . . . . 5081 1 531 . 2 1 90 90 SER N N 15 111.608 0.350 . 1 . . . . . . . . 5081 1 532 . 2 1 90 90 SER H H 1 8.702 0.015 . 1 . . . . . . . . 5081 1 533 . 2 1 90 90 SER CA C 13 56.332 0.250 . 1 . . . . . . . . 5081 1 534 . 2 1 90 90 SER HA H 1 5.658 0.010 . 1 . . . . . . . . 5081 1 535 . 2 1 90 90 SER CB C 13 67.051 0.250 . 1 . . . . . . . . 5081 1 536 . 2 1 90 90 SER C C 13 173.774 0.050 . 1 . . . . . . . . 5081 1 537 . 2 1 91 91 LEU N N 15 121.771 0.350 . 1 . . . . . . . . 5081 1 538 . 2 1 91 91 LEU H H 1 8.733 0.015 . 1 . . . . . . . . 5081 1 539 . 2 1 91 91 LEU CA C 13 53.932 0.250 . 1 . . . . . . . . 5081 1 540 . 2 1 91 91 LEU HA H 1 5.254 0.010 . 1 . . . . . . . . 5081 1 541 . 2 1 91 91 LEU CB C 13 49.364 0.250 . 1 . . . . . . . . 5081 1 542 . 2 1 91 91 LEU C C 13 174.752 0.050 . 1 . . . . . . . . 5081 1 543 . 2 1 92 92 SER N N 15 117.161 0.350 . 1 . . . . . . . . 5081 1 544 . 2 1 92 92 SER H H 1 8.485 0.015 . 1 . . . . . . . . 5081 1 545 . 2 1 92 92 SER CA C 13 57.149 0.250 . 1 . . . . . . . . 5081 1 546 . 2 1 92 92 SER HA H 1 5.118 0.010 . 1 . . . . . . . . 5081 1 547 . 2 1 92 92 SER CB C 13 65.277 0.250 . 1 . . . . . . . . 5081 1 548 . 2 1 92 92 SER C C 13 171.484 0.050 . 1 . . . . . . . . 5081 1 549 . 2 1 93 93 PHE N N 15 120.962 0.350 . 1 . . . . . . . . 5081 1 550 . 2 1 93 93 PHE H H 1 8.932 0.015 . 1 . . . . . . . . 5081 1 551 . 2 1 93 93 PHE CA C 13 57.299 0.250 . 1 . . . . . . . . 5081 1 552 . 2 1 93 93 PHE HA H 1 5.041 0.010 . 1 . . . . . . . . 5081 1 553 . 2 1 93 93 PHE CB C 13 43.925 0.250 . 1 . . . . . . . . 5081 1 554 . 2 1 93 93 PHE C C 13 176.359 0.050 . 1 . . . . . . . . 5081 1 555 . 2 1 94 94 GLY N N 15 108.431 0.350 . 1 . . . . . . . . 5081 1 556 . 2 1 94 94 GLY H H 1 8.245 0.015 . 1 . . . . . . . . 5081 1 557 . 2 1 94 94 GLY CA C 13 46.265 0.250 . 1 . . . . . . . . 5081 1 558 . 2 1 94 94 GLY HA2 H 1 4.734 0.050 . 1 . . . . . . . . 5081 1 559 . 2 1 94 94 GLY HA3 H 1 4.734 0.050 . 1 . . . . . . . . 5081 1 560 . 2 1 94 94 GLY C C 13 169.529 0.050 . 1 . . . . . . . . 5081 1 561 . 2 1 95 95 ASP N N 15 120.109 0.350 . 1 . . . . . . . . 5081 1 562 . 2 1 95 95 ASP H H 1 7.993 0.015 . 1 . . . . . . . . 5081 1 563 . 2 1 95 95 ASP CA C 13 53.235 0.250 . 1 . . . . . . . . 5081 1 564 . 2 1 95 95 ASP HA H 1 5.295 0.010 . 1 . . . . . . . . 5081 1 565 . 2 1 95 95 ASP CB C 13 42.122 0.250 . 1 . . . . . . . . 5081 1 566 . 2 1 95 95 ASP C C 13 175.646 0.050 . 1 . . . . . . . . 5081 1 567 . 2 1 96 96 GLY N N 15 112.305 0.350 . 1 . . . . . . . . 5081 1 568 . 2 1 96 96 GLY H H 1 8.836 0.015 . 1 . . . . . . . . 5081 1 569 . 2 1 96 96 GLY CA C 13 45.903 0.250 . 1 . . . . . . . . 5081 1 570 . 2 1 96 96 GLY C C 13 172.648 0.050 . 1 . . . . . . . . 5081 1 571 . 2 1 97 97 LEU N N 15 126.391 0.350 . 1 . . . . . . . . 5081 1 572 . 2 1 97 97 LEU H H 1 8.670 0.015 . 1 . . . . . . . . 5081 1 573 . 2 1 97 97 LEU CA C 13 54.501 0.250 . 1 . . . . . . . . 5081 1 574 . 2 1 97 97 LEU HA H 1 4.727 0.010 . 1 . . . . . . . . 5081 1 575 . 2 1 97 97 LEU CB C 13 43.775 0.250 . 1 . . . . . . . . 5081 1 576 . 2 1 97 97 LEU C C 13 176.159 0.050 . 1 . . . . . . . . 5081 1 577 . 2 1 98 98 SER N N 15 121.883 0.350 . 1 . . . . . . . . 5081 1 578 . 2 1 98 98 SER H H 1 8.871 0.015 . 1 . . . . . . . . 5081 1 579 . 2 1 98 98 SER CA C 13 58.820 0.250 . 1 . . . . . . . . 5081 1 580 . 2 1 98 98 SER HA H 1 4.809 0.010 . 1 . . . . . . . . 5081 1 581 . 2 1 98 98 SER CB C 13 65.821 0.250 . 1 . . . . . . . . 5081 1 582 . 2 1 98 98 SER C C 13 173.436 0.050 . 1 . . . . . . . . 5081 1 583 . 2 1 99 99 GLY N N 15 108.203 0.350 . 1 . . . . . . . . 5081 1 584 . 2 1 99 99 GLY H H 1 8.365 0.015 . 1 . . . . . . . . 5081 1 585 . 2 1 99 99 GLY CA C 13 44.691 0.250 . 1 . . . . . . . . 5081 1 586 . 2 1 99 99 GLY HA2 H 1 4.064 0.050 . 2 . . . . . . . . 5081 1 587 . 2 1 99 99 GLY HA3 H 1 3.584 0.050 . 2 . . . . . . . . 5081 1 588 . 2 1 99 99 GLY C C 13 173.655 0.050 . 1 . . . . . . . . 5081 1 589 . 2 1 100 100 GLY N N 15 108.575 0.350 . 1 . . . . . . . . 5081 1 590 . 2 1 100 100 GLY H H 1 7.033 0.015 . 1 . . . . . . . . 5081 1 591 . 2 1 100 100 GLY CA C 13 44.200 0.250 . 1 . . . . . . . . 5081 1 592 . 2 1 100 100 GLY HA2 H 1 3.181 0.050 . 1 . . . . . . . . 5081 1 593 . 2 1 100 100 GLY HA3 H 1 3.181 0.050 . 1 . . . . . . . . 5081 1 594 . 2 1 100 100 GLY C C 13 173.909 0.050 . 1 . . . . . . . . 5081 1 595 . 2 1 101 101 ASP N N 15 117.715 0.350 . 1 . . . . . . . . 5081 1 596 . 2 1 101 101 ASP H H 1 8.353 0.015 . 1 . . . . . . . . 5081 1 597 . 2 1 101 101 ASP CA C 13 55.412 0.250 . 1 . . . . . . . . 5081 1 598 . 2 1 101 101 ASP HA H 1 4.845 0.010 . 1 . . . . . . . . 5081 1 599 . 2 1 101 101 ASP CB C 13 40.671 0.250 . 1 . . . . . . . . 5081 1 600 . 2 1 101 101 ASP C C 13 175.623 0.050 . 1 . . . . . . . . 5081 1 601 . 2 1 102 102 THR N N 15 109.684 0.350 . 1 . . . . . . . . 5081 1 602 . 2 1 102 102 THR H H 1 8.302 0.015 . 1 . . . . . . . . 5081 1 603 . 2 1 102 102 THR CA C 13 61.521 0.250 . 1 . . . . . . . . 5081 1 604 . 2 1 102 102 THR HA H 1 4.469 0.010 . 1 . . . . . . . . 5081 1 605 . 2 1 102 102 THR CB C 13 69.331 0.250 . 1 . . . . . . . . 5081 1 606 . 2 1 102 102 THR C C 13 173.842 0.050 . 1 . . . . . . . . 5081 1 607 . 2 1 103 103 SER N N 15 117.948 0.350 . 1 . . . . . . . . 5081 1 608 . 2 1 103 103 SER H H 1 7.697 0.015 . 1 . . . . . . . . 5081 1 609 . 2 1 103 103 SER CA C 13 55.916 0.250 . 1 . . . . . . . . 5081 1 610 . 2 1 103 103 SER HA H 1 4.788 0.010 . 1 . . . . . . . . 5081 1 611 . 2 1 103 103 SER CB C 13 63.660 0.250 . 1 . . . . . . . . 5081 1 612 . 2 1 103 103 SER C C 13 169.292 0.125 . 1 . . . . . . . . 5081 1 613 . 2 1 104 104 PRO CA C 13 61.933 0.250 . 1 . . . . . . . . 5081 1 614 . 2 1 104 104 PRO HA H 1 4.394 0.010 . 1 . . . . . . . . 5081 1 615 . 2 1 104 104 PRO CB C 13 31.564 0.250 . 1 . . . . . . . . 5081 1 616 . 2 1 104 104 PRO C C 13 176.964 0.050 . 1 . . . . . . . . 5081 1 617 . 2 1 105 105 TYR N N 15 121.098 0.350 . 1 . . . . . . . . 5081 1 618 . 2 1 105 105 TYR H H 1 9.730 0.015 . 1 . . . . . . . . 5081 1 619 . 2 1 105 105 TYR CA C 13 59.275 0.250 . 1 . . . . . . . . 5081 1 620 . 2 1 105 105 TYR HA H 1 4.913 0.010 . 1 . . . . . . . . 5081 1 621 . 2 1 105 105 TYR CB C 13 39.937 0.250 . 1 . . . . . . . . 5081 1 622 . 2 1 105 105 TYR C C 13 177.768 0.050 . 1 . . . . . . . . 5081 1 623 . 2 1 106 106 SER N N 15 114.636 0.350 . 1 . . . . . . . . 5081 1 624 . 2 1 106 106 SER H H 1 8.760 0.015 . 1 . . . . . . . . 5081 1 625 . 2 1 106 106 SER CA C 13 56.873 0.250 . 1 . . . . . . . . 5081 1 626 . 2 1 106 106 SER HA H 1 4.384 0.010 . 1 . . . . . . . . 5081 1 627 . 2 1 106 106 SER CB C 13 65.437 0.250 . 1 . . . . . . . . 5081 1 628 . 2 1 106 106 SER C C 13 171.999 0.050 . 1 . . . . . . . . 5081 1 629 . 2 1 107 107 ILE N N 15 122.789 0.350 . 1 . . . . . . . . 5081 1 630 . 2 1 107 107 ILE H H 1 8.103 0.015 . 1 . . . . . . . . 5081 1 631 . 2 1 107 107 ILE CA C 13 58.454 0.250 . 1 . . . . . . . . 5081 1 632 . 2 1 107 107 ILE HA H 1 4.587 0.010 . 1 . . . . . . . . 5081 1 633 . 2 1 107 107 ILE CB C 13 37.891 0.250 . 1 . . . . . . . . 5081 1 634 . 2 1 107 107 ILE C C 13 176.478 0.050 . 1 . . . . . . . . 5081 1 635 . 2 1 108 108 GLN N N 15 128.527 0.350 . 1 . . . . . . . . 5081 1 636 . 2 1 108 108 GLN H H 1 9.131 0.015 . 1 . . . . . . . . 5081 1 637 . 2 1 108 108 GLN CA C 13 59.330 0.250 . 1 . . . . . . . . 5081 1 638 . 2 1 108 108 GLN HA H 1 3.945 0.010 . 1 . . . . . . . . 5081 1 639 . 2 1 108 108 GLN CB C 13 29.055 0.250 . 1 . . . . . . . . 5081 1 640 . 2 1 108 108 GLN C C 13 177.222 0.050 . 1 . . . . . . . . 5081 1 641 . 2 1 109 109 VAL N N 15 118.783 0.350 . 1 . . . . . . . . 5081 1 642 . 2 1 109 109 VAL H H 1 8.305 0.015 . 1 . . . . . . . . 5081 1 643 . 2 1 109 109 VAL CA C 13 59.347 0.250 . 1 . . . . . . . . 5081 1 644 . 2 1 109 109 VAL HA H 1 4.460 0.010 . 1 . . . . . . . . 5081 1 645 . 2 1 109 109 VAL CB C 13 31.781 0.250 . 1 . . . . . . . . 5081 1 646 . 2 1 109 109 VAL C C 13 172.773 0.125 . 1 . . . . . . . . 5081 1 647 . 2 1 110 110 PRO CA C 13 63.105 0.250 . 1 . . . . . . . . 5081 1 648 . 2 1 110 110 PRO HA H 1 4.213 0.010 . 1 . . . . . . . . 5081 1 649 . 2 1 110 110 PRO CB C 13 31.864 0.250 . 1 . . . . . . . . 5081 1 650 . 2 1 110 110 PRO C C 13 176.246 0.050 . 1 . . . . . . . . 5081 1 651 . 2 1 111 111 ASP N N 15 124.152 0.350 . 1 . . . . . . . . 5081 1 652 . 2 1 111 111 ASP H H 1 8.967 0.015 . 1 . . . . . . . . 5081 1 653 . 2 1 111 111 ASP CA C 13 55.794 0.250 . 1 . . . . . . . . 5081 1 654 . 2 1 111 111 ASP HA H 1 4.893 0.010 . 1 . . . . . . . . 5081 1 655 . 2 1 111 111 ASP CB C 13 41.129 0.250 . 1 . . . . . . . . 5081 1 656 . 2 1 111 111 ASP C C 13 174.672 0.050 . 1 . . . . . . . . 5081 1 657 . 2 1 112 112 VAL N N 15 113.293 0.350 . 1 . . . . . . . . 5081 1 658 . 2 1 112 112 VAL H H 1 6.853 0.015 . 1 . . . . . . . . 5081 1 659 . 2 1 112 112 VAL CA C 13 59.950 0.250 . 1 . . . . . . . . 5081 1 660 . 2 1 112 112 VAL HA H 1 4.484 0.010 . 1 . . . . . . . . 5081 1 661 . 2 1 112 112 VAL CB C 13 37.953 0.250 . 1 . . . . . . . . 5081 1 662 . 2 1 112 112 VAL C C 13 173.857 0.050 . 1 . . . . . . . . 5081 1 663 . 2 1 113 113 SER N N 15 117.840 0.350 . 1 . . . . . . . . 5081 1 664 . 2 1 113 113 SER H H 1 8.902 0.015 . 1 . . . . . . . . 5081 1 665 . 2 1 113 113 SER CA C 13 56.875 0.250 . 1 . . . . . . . . 5081 1 666 . 2 1 113 113 SER HA H 1 5.336 0.010 . 1 . . . . . . . . 5081 1 667 . 2 1 113 113 SER CB C 13 65.763 0.250 . 1 . . . . . . . . 5081 1 668 . 2 1 113 113 SER C C 13 172.477 0.050 . 1 . . . . . . . . 5081 1 669 . 2 1 114 114 PHE N N 15 121.456 0.350 . 1 . . . . . . . . 5081 1 670 . 2 1 114 114 PHE H H 1 9.351 0.015 . 1 . . . . . . . . 5081 1 671 . 2 1 114 114 PHE CA C 13 55.870 0.250 . 1 . . . . . . . . 5081 1 672 . 2 1 114 114 PHE HA H 1 5.405 0.010 . 1 . . . . . . . . 5081 1 673 . 2 1 114 114 PHE CB C 13 42.946 0.250 . 1 . . . . . . . . 5081 1 674 . 2 1 114 114 PHE C C 13 175.159 0.050 . 1 . . . . . . . . 5081 1 675 . 2 1 115 115 GLY N N 15 111.036 0.350 . 1 . . . . . . . . 5081 1 676 . 2 1 115 115 GLY H H 1 8.916 0.015 . 1 . . . . . . . . 5081 1 677 . 2 1 115 115 GLY CA C 13 43.301 0.250 . 1 . . . . . . . . 5081 1 678 . 2 1 115 115 GLY HA2 H 1 5.102 0.050 . 2 . . . . . . . . 5081 1 679 . 2 1 115 115 GLY HA3 H 1 4.908 0.050 . 2 . . . . . . . . 5081 1 680 . 2 1 115 115 GLY C C 13 173.232 0.050 . 1 . . . . . . . . 5081 1 681 . 2 1 116 116 GLY N N 15 107.728 0.350 . 1 . . . . . . . . 5081 1 682 . 2 1 116 116 GLY H H 1 7.914 0.015 . 1 . . . . . . . . 5081 1 683 . 2 1 116 116 GLY CA C 13 47.186 0.250 . 1 . . . . . . . . 5081 1 684 . 2 1 116 116 GLY HA2 H 1 4.066 0.050 . 2 . . . . . . . . 5081 1 685 . 2 1 116 116 GLY HA3 H 1 3.868 0.050 . 2 . . . . . . . . 5081 1 686 . 2 1 116 116 GLY C C 13 177.145 0.050 . 1 . . . . . . . . 5081 1 687 . 2 1 117 117 LEU N N 15 117.482 0.350 . 1 . . . . . . . . 5081 1 688 . 2 1 117 117 LEU H H 1 9.139 0.015 . 1 . . . . . . . . 5081 1 689 . 2 1 117 117 LEU CA C 13 57.535 0.250 . 1 . . . . . . . . 5081 1 690 . 2 1 117 117 LEU HA H 1 3.954 0.010 . 1 . . . . . . . . 5081 1 691 . 2 1 117 117 LEU CB C 13 41.786 0.250 . 1 . . . . . . . . 5081 1 692 . 2 1 117 117 LEU C C 13 176.950 0.050 . 1 . . . . . . . . 5081 1 693 . 2 1 118 118 ASN N N 15 112.559 0.350 . 1 . . . . . . . . 5081 1 694 . 2 1 118 118 ASN H H 1 8.804 0.015 . 1 . . . . . . . . 5081 1 695 . 2 1 118 118 ASN CA C 13 53.556 0.250 . 1 . . . . . . . . 5081 1 696 . 2 1 118 118 ASN HA H 1 4.329 0.010 . 1 . . . . . . . . 5081 1 697 . 2 1 118 118 ASN CB C 13 38.027 0.250 . 1 . . . . . . . . 5081 1 698 . 2 1 118 118 ASN C C 13 174.504 0.050 . 1 . . . . . . . . 5081 1 699 . 2 1 119 119 LEU N N 15 117.000 0.350 . 1 . . . . . . . . 5081 1 700 . 2 1 119 119 LEU H H 1 7.638 0.015 . 1 . . . . . . . . 5081 1 701 . 2 1 119 119 LEU CA C 13 53.494 0.250 . 1 . . . . . . . . 5081 1 702 . 2 1 119 119 LEU HA H 1 4.819 0.010 . 1 . . . . . . . . 5081 1 703 . 2 1 119 119 LEU CB C 13 43.063 0.250 . 1 . . . . . . . . 5081 1 704 . 2 1 119 119 LEU C C 13 176.371 0.050 . 1 . . . . . . . . 5081 1 705 . 2 1 120 120 SER N N 15 116.714 0.350 . 1 . . . . . . . . 5081 1 706 . 2 1 120 120 SER H H 1 8.644 0.015 . 1 . . . . . . . . 5081 1 707 . 2 1 120 120 SER CA C 13 56.959 0.250 . 1 . . . . . . . . 5081 1 708 . 2 1 120 120 SER HA H 1 5.724 0.010 . 1 . . . . . . . . 5081 1 709 . 2 1 120 120 SER CB C 13 65.939 0.250 . 1 . . . . . . . . 5081 1 710 . 2 1 120 120 SER C C 13 173.127 0.050 . 1 . . . . . . . . 5081 1 711 . 2 1 121 121 SER N N 15 115.642 0.350 . 1 . . . . . . . . 5081 1 712 . 2 1 121 121 SER H H 1 9.157 0.015 . 1 . . . . . . . . 5081 1 713 . 2 1 121 121 SER CA C 13 57.287 0.250 . 1 . . . . . . . . 5081 1 714 . 2 1 121 121 SER HA H 1 5.033 0.010 . 1 . . . . . . . . 5081 1 715 . 2 1 121 121 SER CB C 13 66.072 0.250 . 1 . . . . . . . . 5081 1 716 . 2 1 121 121 SER C C 13 173.996 0.050 . 1 . . . . . . . . 5081 1 717 . 2 1 122 122 LEU N N 15 120.630 0.350 . 1 . . . . . . . . 5081 1 718 . 2 1 122 122 LEU H H 1 8.570 0.015 . 1 . . . . . . . . 5081 1 719 . 2 1 122 122 LEU CA C 13 53.194 0.250 . 1 . . . . . . . . 5081 1 720 . 2 1 122 122 LEU HA H 1 4.678 0.010 . 1 . . . . . . . . 5081 1 721 . 2 1 122 122 LEU CB C 13 43.669 0.250 . 1 . . . . . . . . 5081 1 722 . 2 1 122 122 LEU C C 13 178.531 0.050 . 1 . . . . . . . . 5081 1 723 . 2 1 123 123 GLN N N 15 127.331 0.350 . 1 . . . . . . . . 5081 1 724 . 2 1 123 123 GLN H H 1 8.669 0.015 . 1 . . . . . . . . 5081 1 725 . 2 1 123 123 GLN CA C 13 59.971 0.250 . 1 . . . . . . . . 5081 1 726 . 2 1 123 123 GLN HA H 1 2.696 0.010 . 1 . . . . . . . . 5081 1 727 . 2 1 123 123 GLN CB C 13 26.752 0.250 . 1 . . . . . . . . 5081 1 728 . 2 1 123 123 GLN C C 13 177.264 0.050 . 1 . . . . . . . . 5081 1 729 . 2 1 124 124 ALA N N 15 114.396 0.350 . 1 . . . . . . . . 5081 1 730 . 2 1 124 124 ALA H H 1 7.922 0.015 . 1 . . . . . . . . 5081 1 731 . 2 1 124 124 ALA CA C 13 53.805 0.250 . 1 . . . . . . . . 5081 1 732 . 2 1 124 124 ALA HA H 1 3.813 0.010 . 1 . . . . . . . . 5081 1 733 . 2 1 124 124 ALA CB C 13 18.509 0.250 . 1 . . . . . . . . 5081 1 734 . 2 1 124 124 ALA C C 13 178.830 0.050 . 1 . . . . . . . . 5081 1 735 . 2 1 125 125 GLN N N 15 113.971 0.350 . 1 . . . . . . . . 5081 1 736 . 2 1 125 125 GLN H H 1 7.250 0.015 . 1 . . . . . . . . 5081 1 737 . 2 1 125 125 GLN CA C 13 56.713 0.250 . 1 . . . . . . . . 5081 1 738 . 2 1 125 125 GLN HA H 1 4.182 0.010 . 1 . . . . . . . . 5081 1 739 . 2 1 125 125 GLN CB C 13 29.728 0.250 . 1 . . . . . . . . 5081 1 740 . 2 1 125 125 GLN C C 13 177.711 0.050 . 1 . . . . . . . . 5081 1 741 . 2 1 126 126 GLY N N 15 105.726 0.350 . 1 . . . . . . . . 5081 1 742 . 2 1 126 126 GLY H H 1 8.032 0.015 . 1 . . . . . . . . 5081 1 743 . 2 1 126 126 GLY CA C 13 46.127 0.250 . 1 . . . . . . . . 5081 1 744 . 2 1 126 126 GLY HA2 H 1 3.808 0.050 . 1 . . . . . . . . 5081 1 745 . 2 1 126 126 GLY HA3 H 1 3.808 0.050 . 1 . . . . . . . . 5081 1 746 . 2 1 126 126 GLY C C 13 175.997 0.050 . 1 . . . . . . . . 5081 1 747 . 2 1 127 127 HIS N N 15 121.660 0.350 . 1 . . . . . . . . 5081 1 748 . 2 1 127 127 HIS H H 1 9.267 0.015 . 1 . . . . . . . . 5081 1 749 . 2 1 127 127 HIS CA C 13 53.903 0.250 . 1 . . . . . . . . 5081 1 750 . 2 1 127 127 HIS HA H 1 4.010 0.010 . 1 . . . . . . . . 5081 1 751 . 2 1 127 127 HIS CB C 13 27.576 0.250 . 1 . . . . . . . . 5081 1 752 . 2 1 127 127 HIS C C 13 173.585 0.050 . 1 . . . . . . . . 5081 1 753 . 2 1 128 128 ASP N N 15 115.264 0.350 . 1 . . . . . . . . 5081 1 754 . 2 1 128 128 ASP H H 1 7.735 0.015 . 1 . . . . . . . . 5081 1 755 . 2 1 128 128 ASP CA C 13 54.915 0.250 . 1 . . . . . . . . 5081 1 756 . 2 1 128 128 ASP HA H 1 4.893 0.010 . 1 . . . . . . . . 5081 1 757 . 2 1 128 128 ASP CB C 13 41.244 0.250 . 1 . . . . . . . . 5081 1 758 . 2 1 128 128 ASP C C 13 177.415 0.050 . 1 . . . . . . . . 5081 1 759 . 2 1 129 129 GLY N N 15 107.641 0.350 . 1 . . . . . . . . 5081 1 760 . 2 1 129 129 GLY H H 1 7.744 0.015 . 1 . . . . . . . . 5081 1 761 . 2 1 129 129 GLY CA C 13 45.530 0.250 . 1 . . . . . . . . 5081 1 762 . 2 1 129 129 GLY HA2 H 1 4.133 0.050 . 1 . . . . . . . . 5081 1 763 . 2 1 129 129 GLY HA3 H 1 4.133 0.050 . 1 . . . . . . . . 5081 1 764 . 2 1 129 129 GLY C C 13 174.626 0.050 . 1 . . . . . . . . 5081 1 765 . 2 1 130 130 VAL N N 15 123.591 0.350 . 1 . . . . . . . . 5081 1 766 . 2 1 130 130 VAL H H 1 8.697 0.015 . 1 . . . . . . . . 5081 1 767 . 2 1 130 130 VAL CA C 13 65.661 0.250 . 1 . . . . . . . . 5081 1 768 . 2 1 130 130 VAL HA H 1 4.105 0.010 . 1 . . . . . . . . 5081 1 769 . 2 1 130 130 VAL CB C 13 31.924 0.250 . 1 . . . . . . . . 5081 1 770 . 2 1 130 130 VAL C C 13 175.892 0.050 . 1 . . . . . . . . 5081 1 771 . 2 1 131 131 VAL N N 15 120.775 0.350 . 1 . . . . . . . . 5081 1 772 . 2 1 131 131 VAL H H 1 7.504 0.015 . 1 . . . . . . . . 5081 1 773 . 2 1 131 131 VAL CA C 13 67.871 0.250 . 1 . . . . . . . . 5081 1 774 . 2 1 131 131 VAL HA H 1 3.321 0.010 . 1 . . . . . . . . 5081 1 775 . 2 1 131 131 VAL CB C 13 31.569 0.250 . 1 . . . . . . . . 5081 1 776 . 2 1 131 131 VAL C C 13 176.313 0.050 . 1 . . . . . . . . 5081 1 777 . 2 1 132 132 HIS N N 15 119.275 0.350 . 1 . . . . . . . . 5081 1 778 . 2 1 132 132 HIS H H 1 7.858 0.015 . 1 . . . . . . . . 5081 1 779 . 2 1 132 132 HIS CA C 13 62.133 0.250 . 1 . . . . . . . . 5081 1 780 . 2 1 132 132 HIS HA H 1 4.310 0.010 . 1 . . . . . . . . 5081 1 781 . 2 1 132 132 HIS CB C 13 31.374 0.250 . 1 . . . . . . . . 5081 1 782 . 2 1 132 132 HIS C C 13 177.814 0.050 . 1 . . . . . . . . 5081 1 783 . 2 1 133 133 GLN N N 15 114.568 0.350 . 1 . . . . . . . . 5081 1 784 . 2 1 133 133 GLN H H 1 8.556 0.015 . 1 . . . . . . . . 5081 1 785 . 2 1 133 133 GLN CA C 13 60.054 0.250 . 1 . . . . . . . . 5081 1 786 . 2 1 133 133 GLN HA H 1 4.174 0.010 . 1 . . . . . . . . 5081 1 787 . 2 1 133 133 GLN CB C 13 29.262 0.250 . 1 . . . . . . . . 5081 1 788 . 2 1 133 133 GLN C C 13 180.800 0.050 . 1 . . . . . . . . 5081 1 789 . 2 1 134 134 VAL N N 15 117.933 0.350 . 1 . . . . . . . . 5081 1 790 . 2 1 134 134 VAL H H 1 8.934 0.015 . 1 . . . . . . . . 5081 1 791 . 2 1 134 134 VAL CA C 13 66.983 0.250 . 1 . . . . . . . . 5081 1 792 . 2 1 134 134 VAL HA H 1 3.557 0.010 . 1 . . . . . . . . 5081 1 793 . 2 1 134 134 VAL CB C 13 31.621 0.250 . 1 . . . . . . . . 5081 1 794 . 2 1 134 134 VAL C C 13 177.962 0.050 . 1 . . . . . . . . 5081 1 795 . 2 1 135 135 VAL N N 15 118.765 0.350 . 1 . . . . . . . . 5081 1 796 . 2 1 135 135 VAL H H 1 8.289 0.015 . 1 . . . . . . . . 5081 1 797 . 2 1 135 135 VAL CA C 13 67.671 0.250 . 1 . . . . . . . . 5081 1 798 . 2 1 135 135 VAL HA H 1 3.504 0.010 . 1 . . . . . . . . 5081 1 799 . 2 1 135 135 VAL CB C 13 31.663 0.250 . 1 . . . . . . . . 5081 1 800 . 2 1 135 135 VAL C C 13 176.608 0.050 . 1 . . . . . . . . 5081 1 801 . 2 1 136 136 TYR N N 15 121.331 0.350 . 1 . . . . . . . . 5081 1 802 . 2 1 136 136 TYR H H 1 9.611 0.015 . 1 . . . . . . . . 5081 1 803 . 2 1 136 136 TYR CA C 13 61.560 0.250 . 1 . . . . . . . . 5081 1 804 . 2 1 136 136 TYR HA H 1 4.672 0.010 . 1 . . . . . . . . 5081 1 805 . 2 1 136 136 TYR CB C 13 38.015 0.250 . 1 . . . . . . . . 5081 1 806 . 2 1 136 136 TYR C C 13 179.788 0.050 . 1 . . . . . . . . 5081 1 807 . 2 1 137 137 GLY N N 15 105.827 0.350 . 1 . . . . . . . . 5081 1 808 . 2 1 137 137 GLY H H 1 7.897 0.015 . 1 . . . . . . . . 5081 1 809 . 2 1 137 137 GLY CA C 13 48.016 0.250 . 1 . . . . . . . . 5081 1 810 . 2 1 137 137 GLY HA2 H 1 3.960 0.050 . 1 . . . . . . . . 5081 1 811 . 2 1 137 137 GLY HA3 H 1 3.960 0.050 . 1 . . . . . . . . 5081 1 812 . 2 1 137 137 GLY C C 13 176.676 0.050 . 1 . . . . . . . . 5081 1 813 . 2 1 138 138 LEU N N 15 122.784 0.350 . 1 . . . . . . . . 5081 1 814 . 2 1 138 138 LEU H H 1 7.635 0.015 . 1 . . . . . . . . 5081 1 815 . 2 1 138 138 LEU CA C 13 59.075 0.250 . 1 . . . . . . . . 5081 1 816 . 2 1 138 138 LEU HA H 1 3.772 0.010 . 1 . . . . . . . . 5081 1 817 . 2 1 138 138 LEU CB C 13 41.143 0.250 . 1 . . . . . . . . 5081 1 818 . 2 1 138 138 LEU C C 13 179.137 0.050 . 1 . . . . . . . . 5081 1 819 . 2 1 139 139 MET N N 15 115.074 0.350 . 1 . . . . . . . . 5081 1 820 . 2 1 139 139 MET H H 1 8.086 0.015 . 1 . . . . . . . . 5081 1 821 . 2 1 139 139 MET CA C 13 60.177 0.250 . 1 . . . . . . . . 5081 1 822 . 2 1 139 139 MET HA H 1 4.006 0.010 . 1 . . . . . . . . 5081 1 823 . 2 1 139 139 MET CB C 13 34.209 0.250 . 1 . . . . . . . . 5081 1 824 . 2 1 139 139 MET C C 13 175.516 0.050 . 1 . . . . . . . . 5081 1 825 . 2 1 140 140 SER N N 15 110.578 0.350 . 1 . . . . . . . . 5081 1 826 . 2 1 140 140 SER H H 1 7.422 0.015 . 1 . . . . . . . . 5081 1 827 . 2 1 140 140 SER CA C 13 56.322 0.250 . 1 . . . . . . . . 5081 1 828 . 2 1 140 140 SER HA H 1 4.980 0.010 . 1 . . . . . . . . 5081 1 829 . 2 1 140 140 SER CB C 13 63.402 0.250 . 1 . . . . . . . . 5081 1 830 . 2 1 140 140 SER C C 13 174.286 0.050 . 1 . . . . . . . . 5081 1 831 . 2 1 141 141 GLY N N 15 111.721 0.350 . 1 . . . . . . . . 5081 1 832 . 2 1 141 141 GLY H H 1 8.353 0.015 . 1 . . . . . . . . 5081 1 833 . 2 1 141 141 GLY CA C 13 47.028 0.250 . 1 . . . . . . . . 5081 1 834 . 2 1 141 141 GLY HA2 H 1 3.603 0.050 . 1 . . . . . . . . 5081 1 835 . 2 1 141 141 GLY HA3 H 1 3.603 0.050 . 1 . . . . . . . . 5081 1 836 . 2 1 141 141 GLY C C 13 173.356 0.050 . 1 . . . . . . . . 5081 1 837 . 2 1 142 142 ASP N N 15 120.283 0.350 . 1 . . . . . . . . 5081 1 838 . 2 1 142 142 ASP H H 1 8.822 0.015 . 1 . . . . . . . . 5081 1 839 . 2 1 142 142 ASP CA C 13 52.361 0.250 . 1 . . . . . . . . 5081 1 840 . 2 1 142 142 ASP HA H 1 4.970 0.010 . 1 . . . . . . . . 5081 1 841 . 2 1 142 142 ASP CB C 13 42.261 0.250 . 1 . . . . . . . . 5081 1 842 . 2 1 142 142 ASP C C 13 176.453 0.050 . 1 . . . . . . . . 5081 1 843 . 2 1 143 143 THR N N 15 114.650 0.350 . 1 . . . . . . . . 5081 1 844 . 2 1 143 143 THR H H 1 8.537 0.015 . 1 . . . . . . . . 5081 1 845 . 2 1 143 143 THR CA C 13 61.921 0.250 . 1 . . . . . . . . 5081 1 846 . 2 1 143 143 THR HA H 1 4.230 0.010 . 1 . . . . . . . . 5081 1 847 . 2 1 143 143 THR CB C 13 67.770 0.250 . 1 . . . . . . . . 5081 1 848 . 2 1 143 143 THR C C 13 175.227 0.050 . 1 . . . . . . . . 5081 1 849 . 2 1 144 144 GLY N N 15 112.718 0.350 . 1 . . . . . . . . 5081 1 850 . 2 1 144 144 GLY H H 1 8.848 0.015 . 1 . . . . . . . . 5081 1 851 . 2 1 144 144 GLY CA C 13 48.421 0.250 . 1 . . . . . . . . 5081 1 852 . 2 1 144 144 GLY HA2 H 1 4.072 0.050 . 2 . . . . . . . . 5081 1 853 . 2 1 144 144 GLY HA3 H 1 3.717 0.050 . 2 . . . . . . . . 5081 1 854 . 2 1 144 144 GLY C C 13 176.269 0.050 . 1 . . . . . . . . 5081 1 855 . 2 1 145 145 ALA N N 15 125.170 0.350 . 1 . . . . . . . . 5081 1 856 . 2 1 145 145 ALA H H 1 8.998 0.015 . 1 . . . . . . . . 5081 1 857 . 2 1 145 145 ALA CA C 13 55.172 0.250 . 1 . . . . . . . . 5081 1 858 . 2 1 145 145 ALA HA H 1 4.245 0.010 . 1 . . . . . . . . 5081 1 859 . 2 1 145 145 ALA CB C 13 17.338 0.250 . 1 . . . . . . . . 5081 1 860 . 2 1 145 145 ALA C C 13 180.000 0.050 . 1 . . . . . . . . 5081 1 861 . 2 1 146 146 LEU N N 15 119.537 0.350 . 1 . . . . . . . . 5081 1 862 . 2 1 146 146 LEU H H 1 8.050 0.015 . 1 . . . . . . . . 5081 1 863 . 2 1 146 146 LEU CA C 13 57.581 0.250 . 1 . . . . . . . . 5081 1 864 . 2 1 146 146 LEU HA H 1 4.013 0.010 . 1 . . . . . . . . 5081 1 865 . 2 1 146 146 LEU CB C 13 40.328 0.250 . 1 . . . . . . . . 5081 1 866 . 2 1 146 146 LEU C C 13 177.493 0.050 . 1 . . . . . . . . 5081 1 867 . 2 1 147 147 GLU N N 15 119.073 0.350 . 1 . . . . . . . . 5081 1 868 . 2 1 147 147 GLU H H 1 8.956 0.015 . 1 . . . . . . . . 5081 1 869 . 2 1 147 147 GLU CA C 13 61.879 0.250 . 1 . . . . . . . . 5081 1 870 . 2 1 147 147 GLU HA H 1 3.640 0.010 . 1 . . . . . . . . 5081 1 871 . 2 1 147 147 GLU CB C 13 29.211 0.250 . 1 . . . . . . . . 5081 1 872 . 2 1 147 147 GLU C C 13 177.909 0.050 . 1 . . . . . . . . 5081 1 873 . 2 1 148 148 THR N N 15 117.037 0.350 . 1 . . . . . . . . 5081 1 874 . 2 1 148 148 THR H H 1 8.508 0.015 . 1 . . . . . . . . 5081 1 875 . 2 1 148 148 THR CA C 13 67.000 0.250 . 1 . . . . . . . . 5081 1 876 . 2 1 148 148 THR HA H 1 3.992 0.010 . 1 . . . . . . . . 5081 1 877 . 2 1 148 148 THR CB C 13 68.664 0.250 . 1 . . . . . . . . 5081 1 878 . 2 1 148 148 THR C C 13 177.035 0.050 . 1 . . . . . . . . 5081 1 879 . 2 1 149 149 ALA N N 15 124.817 0.350 . 1 . . . . . . . . 5081 1 880 . 2 1 149 149 ALA H H 1 7.871 0.015 . 1 . . . . . . . . 5081 1 881 . 2 1 149 149 ALA CA C 13 54.959 0.250 . 1 . . . . . . . . 5081 1 882 . 2 1 149 149 ALA HA H 1 4.197 0.010 . 1 . . . . . . . . 5081 1 883 . 2 1 149 149 ALA CB C 13 17.306 0.250 . 1 . . . . . . . . 5081 1 884 . 2 1 149 149 ALA C C 13 181.350 0.050 . 1 . . . . . . . . 5081 1 885 . 2 1 150 150 LEU N N 15 118.160 0.350 . 1 . . . . . . . . 5081 1 886 . 2 1 150 150 LEU H H 1 9.063 0.015 . 1 . . . . . . . . 5081 1 887 . 2 1 150 150 LEU CA C 13 57.398 0.250 . 1 . . . . . . . . 5081 1 888 . 2 1 150 150 LEU HA H 1 3.803 0.010 . 1 . . . . . . . . 5081 1 889 . 2 1 150 150 LEU CB C 13 41.883 0.250 . 1 . . . . . . . . 5081 1 890 . 2 1 150 150 LEU C C 13 178.891 0.050 . 1 . . . . . . . . 5081 1 891 . 2 1 151 151 ASN N N 15 119.796 0.350 . 1 . . . . . . . . 5081 1 892 . 2 1 151 151 ASN H H 1 8.746 0.015 . 1 . . . . . . . . 5081 1 893 . 2 1 151 151 ASN CA C 13 55.637 0.250 . 1 . . . . . . . . 5081 1 894 . 2 1 151 151 ASN HA H 1 4.571 0.010 . 1 . . . . . . . . 5081 1 895 . 2 1 151 151 ASN CB C 13 36.994 0.250 . 1 . . . . . . . . 5081 1 896 . 2 1 151 151 ASN C C 13 178.830 0.050 . 1 . . . . . . . . 5081 1 897 . 2 1 152 152 GLY N N 15 106.897 0.350 . 1 . . . . . . . . 5081 1 898 . 2 1 152 152 GLY H H 1 7.624 0.015 . 1 . . . . . . . . 5081 1 899 . 2 1 152 152 GLY CA C 13 46.903 0.250 . 1 . . . . . . . . 5081 1 900 . 2 1 152 152 GLY HA2 H 1 4.183 0.050 . 2 . . . . . . . . 5081 1 901 . 2 1 152 152 GLY HA3 H 1 3.971 0.050 . 2 . . . . . . . . 5081 1 902 . 2 1 152 152 GLY C C 13 175.484 0.050 . 1 . . . . . . . . 5081 1 903 . 2 1 153 153 ILE N N 15 122.006 0.350 . 1 . . . . . . . . 5081 1 904 . 2 1 153 153 ILE H H 1 7.222 0.015 . 1 . . . . . . . . 5081 1 905 . 2 1 153 153 ILE CA C 13 64.171 0.250 . 1 . . . . . . . . 5081 1 906 . 2 1 153 153 ILE HA H 1 3.829 0.010 . 1 . . . . . . . . 5081 1 907 . 2 1 153 153 ILE CB C 13 39.706 0.250 . 1 . . . . . . . . 5081 1 908 . 2 1 153 153 ILE C C 13 178.500 0.050 . 1 . . . . . . . . 5081 1 909 . 2 1 154 154 LEU N N 15 116.559 0.350 . 1 . . . . . . . . 5081 1 910 . 2 1 154 154 LEU H H 1 8.685 0.015 . 1 . . . . . . . . 5081 1 911 . 2 1 154 154 LEU CA C 13 56.788 0.250 . 1 . . . . . . . . 5081 1 912 . 2 1 154 154 LEU HA H 1 4.021 0.010 . 1 . . . . . . . . 5081 1 913 . 2 1 154 154 LEU CB C 13 41.213 0.250 . 1 . . . . . . . . 5081 1 914 . 2 1 154 154 LEU C C 13 179.034 0.050 . 1 . . . . . . . . 5081 1 915 . 2 1 155 155 ASP N N 15 121.537 0.350 . 1 . . . . . . . . 5081 1 916 . 2 1 155 155 ASP H H 1 7.947 0.015 . 1 . . . . . . . . 5081 1 917 . 2 1 155 155 ASP CA C 13 57.553 0.250 . 1 . . . . . . . . 5081 1 918 . 2 1 155 155 ASP HA H 1 4.584 0.010 . 1 . . . . . . . . 5081 1 919 . 2 1 155 155 ASP CB C 13 41.124 0.250 . 1 . . . . . . . . 5081 1 920 . 2 1 155 155 ASP C C 13 179.119 0.050 . 1 . . . . . . . . 5081 1 921 . 2 1 156 156 ASP N N 15 117.629 0.350 . 1 . . . . . . . . 5081 1 922 . 2 1 156 156 ASP H H 1 7.480 0.015 . 1 . . . . . . . . 5081 1 923 . 2 1 156 156 ASP CA C 13 56.656 0.250 . 1 . . . . . . . . 5081 1 924 . 2 1 156 156 ASP HA H 1 4.398 0.010 . 1 . . . . . . . . 5081 1 925 . 2 1 156 156 ASP CB C 13 39.988 0.250 . 1 . . . . . . . . 5081 1 926 . 2 1 156 156 ASP C C 13 176.385 0.050 . 1 . . . . . . . . 5081 1 927 . 2 1 157 157 TYR N N 15 115.668 0.350 . 1 . . . . . . . . 5081 1 928 . 2 1 157 157 TYR H H 1 7.719 0.015 . 1 . . . . . . . . 5081 1 929 . 2 1 157 157 TYR CA C 13 56.938 0.250 . 1 . . . . . . . . 5081 1 930 . 2 1 157 157 TYR HA H 1 4.634 0.010 . 1 . . . . . . . . 5081 1 931 . 2 1 157 157 TYR CB C 13 39.582 0.250 . 1 . . . . . . . . 5081 1 932 . 2 1 157 157 TYR C C 13 175.902 0.050 . 1 . . . . . . . . 5081 1 933 . 2 1 158 158 GLY N N 15 108.214 0.350 . 1 . . . . . . . . 5081 1 934 . 2 1 158 158 GLY H H 1 8.025 0.015 . 1 . . . . . . . . 5081 1 935 . 2 1 158 158 GLY CA C 13 45.904 0.250 . 1 . . . . . . . . 5081 1 936 . 2 1 158 158 GLY HA2 H 1 4.072 0.050 . 1 . . . . . . . . 5081 1 937 . 2 1 158 158 GLY HA3 H 1 4.072 0.050 . 1 . . . . . . . . 5081 1 938 . 2 1 158 158 GLY C C 13 174.331 0.050 . 1 . . . . . . . . 5081 1 939 . 2 1 159 159 LEU N N 15 118.341 0.350 . 1 . . . . . . . . 5081 1 940 . 2 1 159 159 LEU H H 1 7.348 0.015 . 1 . . . . . . . . 5081 1 941 . 2 1 159 159 LEU CA C 13 52.709 0.250 . 1 . . . . . . . . 5081 1 942 . 2 1 159 159 LEU HA H 1 4.789 0.010 . 1 . . . . . . . . 5081 1 943 . 2 1 159 159 LEU CB C 13 45.448 0.250 . 1 . . . . . . . . 5081 1 944 . 2 1 159 159 LEU C C 13 174.476 0.050 . 1 . . . . . . . . 5081 1 945 . 2 1 160 160 SER N N 15 113.253 0.350 . 1 . . . . . . . . 5081 1 946 . 2 1 160 160 SER H H 1 8.514 0.015 . 1 . . . . . . . . 5081 1 947 . 2 1 160 160 SER CA C 13 58.728 0.250 . 1 . . . . . . . . 5081 1 948 . 2 1 160 160 SER HA H 1 4.679 0.010 . 1 . . . . . . . . 5081 1 949 . 2 1 160 160 SER CB C 13 67.334 0.250 . 1 . . . . . . . . 5081 1 950 . 2 1 160 160 SER C C 13 175.397 0.050 . 1 . . . . . . . . 5081 1 951 . 2 1 161 161 VAL N N 15 110.782 0.350 . 1 . . . . . . . . 5081 1 952 . 2 1 161 161 VAL H H 1 9.325 0.015 . 1 . . . . . . . . 5081 1 953 . 2 1 161 161 VAL CA C 13 64.146 0.250 . 1 . . . . . . . . 5081 1 954 . 2 1 161 161 VAL HA H 1 4.078 0.010 . 1 . . . . . . . . 5081 1 955 . 2 1 161 161 VAL CB C 13 31.035 0.250 . 1 . . . . . . . . 5081 1 956 . 2 1 161 161 VAL C C 13 175.358 0.050 . 1 . . . . . . . . 5081 1 957 . 2 1 162 162 ASN N N 15 117.908 0.350 . 1 . . . . . . . . 5081 1 958 . 2 1 162 162 ASN H H 1 8.434 0.015 . 1 . . . . . . . . 5081 1 959 . 2 1 162 162 ASN CA C 13 54.232 0.250 . 1 . . . . . . . . 5081 1 960 . 2 1 162 162 ASN HA H 1 4.862 0.010 . 1 . . . . . . . . 5081 1 961 . 2 1 162 162 ASN CB C 13 38.688 0.250 . 1 . . . . . . . . 5081 1 962 . 2 1 162 162 ASN C C 13 175.343 0.050 . 1 . . . . . . . . 5081 1 963 . 2 1 163 163 SER N N 15 119.944 0.350 . 1 . . . . . . . . 5081 1 964 . 2 1 163 163 SER H H 1 8.022 0.015 . 1 . . . . . . . . 5081 1 965 . 2 1 163 163 SER CA C 13 59.164 0.250 . 1 . . . . . . . . 5081 1 966 . 2 1 163 163 SER HA H 1 4.636 0.010 . 1 . . . . . . . . 5081 1 967 . 2 1 163 163 SER CB C 13 63.127 0.250 . 1 . . . . . . . . 5081 1 968 . 2 1 163 163 SER C C 13 172.163 0.050 . 1 . . . . . . . . 5081 1 969 . 2 1 164 164 THR N N 15 111.596 0.350 . 1 . . . . . . . . 5081 1 970 . 2 1 164 164 THR H H 1 8.439 0.015 . 1 . . . . . . . . 5081 1 971 . 2 1 164 164 THR CA C 13 60.021 0.250 . 1 . . . . . . . . 5081 1 972 . 2 1 164 164 THR HA H 1 5.033 0.010 . 1 . . . . . . . . 5081 1 973 . 2 1 164 164 THR CB C 13 70.885 0.250 . 1 . . . . . . . . 5081 1 974 . 2 1 164 164 THR C C 13 176.579 0.050 . 1 . . . . . . . . 5081 1 975 . 2 1 165 165 PHE N N 15 118.496 0.350 . 1 . . . . . . . . 5081 1 976 . 2 1 165 165 PHE H H 1 7.916 0.015 . 1 . . . . . . . . 5081 1 977 . 2 1 165 165 PHE CA C 13 64.794 0.250 . 1 . . . . . . . . 5081 1 978 . 2 1 165 165 PHE HA H 1 3.532 0.010 . 1 . . . . . . . . 5081 1 979 . 2 1 165 165 PHE CB C 13 36.260 0.250 . 1 . . . . . . . . 5081 1 980 . 2 1 165 165 PHE C C 13 177.581 0.050 . 1 . . . . . . . . 5081 1 981 . 2 1 166 166 ASP N N 15 116.802 0.350 . 1 . . . . . . . . 5081 1 982 . 2 1 166 166 ASP H H 1 8.996 0.015 . 1 . . . . . . . . 5081 1 983 . 2 1 166 166 ASP CA C 13 57.368 0.250 . 1 . . . . . . . . 5081 1 984 . 2 1 166 166 ASP HA H 1 4.768 0.010 . 1 . . . . . . . . 5081 1 985 . 2 1 166 166 ASP CB C 13 39.637 0.250 . 1 . . . . . . . . 5081 1 986 . 2 1 166 166 ASP C C 13 180.280 0.050 . 1 . . . . . . . . 5081 1 987 . 2 1 167 167 GLN N N 15 120.962 0.350 . 1 . . . . . . . . 5081 1 988 . 2 1 167 167 GLN H H 1 8.025 0.015 . 1 . . . . . . . . 5081 1 989 . 2 1 167 167 GLN CA C 13 59.131 0.250 . 1 . . . . . . . . 5081 1 990 . 2 1 167 167 GLN HA H 1 4.105 0.010 . 1 . . . . . . . . 5081 1 991 . 2 1 167 167 GLN CB C 13 28.544 0.250 . 1 . . . . . . . . 5081 1 992 . 2 1 167 167 GLN C C 13 179.702 0.050 . 1 . . . . . . . . 5081 1 993 . 2 1 168 168 VAL N N 15 121.211 0.350 . 1 . . . . . . . . 5081 1 994 . 2 1 168 168 VAL H H 1 8.636 0.015 . 1 . . . . . . . . 5081 1 995 . 2 1 168 168 VAL CA C 13 65.988 0.250 . 1 . . . . . . . . 5081 1 996 . 2 1 168 168 VAL HA H 1 3.600 0.010 . 1 . . . . . . . . 5081 1 997 . 2 1 168 168 VAL CB C 13 31.502 0.250 . 1 . . . . . . . . 5081 1 998 . 2 1 168 168 VAL C C 13 179.062 0.050 . 1 . . . . . . . . 5081 1 999 . 2 1 169 169 ALA N N 15 125.139 0.350 . 1 . . . . . . . . 5081 1 1000 . 2 1 169 169 ALA H H 1 9.304 0.015 . 1 . . . . . . . . 5081 1 1001 . 2 1 169 169 ALA CA C 13 55.365 0.250 . 1 . . . . . . . . 5081 1 1002 . 2 1 169 169 ALA HA H 1 4.065 0.010 . 1 . . . . . . . . 5081 1 1003 . 2 1 169 169 ALA CB C 13 19.441 0.250 . 1 . . . . . . . . 5081 1 1004 . 2 1 169 169 ALA C C 13 180.000 0.050 . 1 . . . . . . . . 5081 1 1005 . 2 1 170 170 ALA N N 15 118.318 0.350 . 1 . . . . . . . . 5081 1 1006 . 2 1 170 170 ALA H H 1 7.697 0.015 . 1 . . . . . . . . 5081 1 1007 . 2 1 170 170 ALA CA C 13 54.694 0.250 . 1 . . . . . . . . 5081 1 1008 . 2 1 170 170 ALA HA H 1 4.227 0.010 . 1 . . . . . . . . 5081 1 1009 . 2 1 170 170 ALA CB C 13 17.999 0.250 . 1 . . . . . . . . 5081 1 1010 . 2 1 170 170 ALA C C 13 179.950 0.050 . 1 . . . . . . . . 5081 1 1011 . 2 1 171 171 ALA N N 15 118.005 0.350 . 1 . . . . . . . . 5081 1 1012 . 2 1 171 171 ALA H H 1 7.585 0.015 . 1 . . . . . . . . 5081 1 1013 . 2 1 171 171 ALA CA C 13 53.997 0.250 . 1 . . . . . . . . 5081 1 1014 . 2 1 171 171 ALA HA H 1 4.432 0.010 . 1 . . . . . . . . 5081 1 1015 . 2 1 171 171 ALA CB C 13 20.181 0.250 . 1 . . . . . . . . 5081 1 1016 . 2 1 171 171 ALA C C 13 179.106 0.050 . 1 . . . . . . . . 5081 1 1017 . 2 1 172 172 THR N N 15 105.013 0.350 . 1 . . . . . . . . 5081 1 1018 . 2 1 172 172 THR H H 1 7.734 0.015 . 1 . . . . . . . . 5081 1 1019 . 2 1 172 172 THR CA C 13 62.026 0.250 . 1 . . . . . . . . 5081 1 1020 . 2 1 172 172 THR HA H 1 4.320 0.010 . 1 . . . . . . . . 5081 1 1021 . 2 1 172 172 THR CB C 13 70.236 0.250 . 1 . . . . . . . . 5081 1 1022 . 2 1 172 172 THR C C 13 175.255 0.050 . 1 . . . . . . . . 5081 1 1023 . 2 1 173 173 ALA N N 15 125.253 0.350 . 1 . . . . . . . . 5081 1 1024 . 2 1 173 173 ALA H H 1 7.467 0.015 . 1 . . . . . . . . 5081 1 1025 . 2 1 173 173 ALA CA C 13 53.209 0.250 . 1 . . . . . . . . 5081 1 1026 . 2 1 173 173 ALA HA H 1 4.439 0.010 . 1 . . . . . . . . 5081 1 1027 . 2 1 173 173 ALA CB C 13 18.843 0.250 . 1 . . . . . . . . 5081 1 1028 . 2 1 173 173 ALA C C 13 178.020 0.050 . 1 . . . . . . . . 5081 1 1029 . 2 1 174 174 VAL N N 15 118.131 0.350 . 1 . . . . . . . . 5081 1 1030 . 2 1 174 174 VAL H H 1 7.897 0.015 . 1 . . . . . . . . 5081 1 1031 . 2 1 174 174 VAL CA C 13 62.774 0.250 . 1 . . . . . . . . 5081 1 1032 . 2 1 174 174 VAL HA H 1 4.210 0.010 . 1 . . . . . . . . 5081 1 1033 . 2 1 174 174 VAL CB C 13 32.670 0.250 . 1 . . . . . . . . 5081 1 1034 . 2 1 174 174 VAL C C 13 176.997 0.050 . 1 . . . . . . . . 5081 1 1035 . 2 1 175 175 GLY N N 15 111.471 0.350 . 1 . . . . . . . . 5081 1 1036 . 2 1 175 175 GLY H H 1 8.367 0.015 . 1 . . . . . . . . 5081 1 1037 . 2 1 175 175 GLY CA C 13 45.185 0.250 . 1 . . . . . . . . 5081 1 1038 . 2 1 175 175 GLY HA2 H 1 4.081 0.050 . 1 . . . . . . . . 5081 1 1039 . 2 1 175 175 GLY HA3 H 1 4.081 0.050 . 1 . . . . . . . . 5081 1 1040 . 2 1 175 175 GLY C C 13 174.056 0.050 . 1 . . . . . . . . 5081 1 1041 . 2 1 176 176 VAL N N 15 119.062 0.350 . 1 . . . . . . . . 5081 1 1042 . 2 1 176 176 VAL H H 1 8.004 0.015 . 1 . . . . . . . . 5081 1 1043 . 2 1 176 176 VAL CA C 13 62.286 0.250 . 1 . . . . . . . . 5081 1 1044 . 2 1 176 176 VAL HA H 1 4.158 0.010 . 1 . . . . . . . . 5081 1 1045 . 2 1 176 176 VAL CB C 13 32.732 0.250 . 1 . . . . . . . . 5081 1 1046 . 2 1 176 176 VAL C C 13 176.292 0.050 . 1 . . . . . . . . 5081 1 1047 . 2 1 177 177 GLN N N 15 123.932 0.350 . 1 . . . . . . . . 5081 1 1048 . 2 1 177 177 GLN H H 1 8.490 0.015 . 1 . . . . . . . . 5081 1 1049 . 2 1 177 177 GLN CA C 13 55.744 0.250 . 1 . . . . . . . . 5081 1 1050 . 2 1 177 177 GLN HA H 1 4.372 0.010 . 1 . . . . . . . . 5081 1 1051 . 2 1 177 177 GLN CB C 13 29.536 0.250 . 1 . . . . . . . . 5081 1 1052 . 2 1 177 177 GLN C C 13 175.693 0.050 . 1 . . . . . . . . 5081 1 stop_ save_