data_4452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4452 _Entry.Title ; The Solution structure of Type II Antifreeze Protein Reveals a New Member of the Lectin Family ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-08 _Entry.Accession_date 1999-11-08 _Entry.Last_release_date 2000-01-12 _Entry.Original_release_date 2000-01-12 _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 W. Gronwald . . . 4452 2 M. Loewen . C. . 4452 3 B. Lix . . . 4452 4 A. Daugulis . J. . 4452 5 F. Sonnichsen . D. . 4452 6 P. Davies . L. . 4452 7 B. Sykes . D. . 4452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 120 4452 '1H chemical shifts' 662 4452 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-01-12 1999-11-08 original author . 4452 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98206886 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The Solution Structure of Type II Antifreeze Protein Reveals a New Member of the Lectin Family ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 37 _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 4712 _Citation.Page_last 4721 _Citation.Year 1998 _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 W. Gronwald . . . 4452 1 2 M. Loewen . C. . 4452 1 3 B. Lix . . . 4452 1 4 A. Daugulis . J. . 4452 1 5 F. Sonnichsen . D. . 4452 1 6 P. Davies . L. . 4452 1 7 B. Sykes . D. . 4452 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'recombinant sea raven protein' 4452 1 'solution backbone fold' 4452 1 stop_ save_ save_ref1 _Citation.Sf_category citations _Citation.Sf_framecode ref1 _Citation.Entry_ID 4452 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17810339 _Citation.Full_citation 'Brunger, A.T., Kuriyan, J. and Karplus, M. (1987) Science, 235, 458-460' _Citation.Title 'Crystallographic R Factor Refinement by Molecular Dynamics.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 235 _Citation.Journal_issue 4787 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 458 _Citation.Page_last 460 _Citation.Year 1987 _Citation.Details ; Molecular dynamics was used to refine macromolecular structures by incorporating the difference between the observed crystallographic structure factor amplitude and that calculated from an assumed atomic model into the total energy of the system. The method has a radius of convergence that is larger than that of conventional restrained least-squares refinement. Test cases showed that the need for manual corrections during refinement of macromolecular crystal structures is reduced. In crambin, the dynamics calculation moved residues that were misplaced by more than 3 angstroms into the correct positions without human intervention. ; 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 . Brunger A. T. . 4452 2 2 . Kuriyan J. . . 4452 2 3 . Karplus M. . . 4452 2 stop_ save_ save_ref2 _Citation.Sf_category citations _Citation.Sf_framecode ref2 _Citation.Entry_ID 4452 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Varian, palo Alto, CA' _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_ save_ref3 _Citation.Sf_category citations _Citation.Sf_framecode ref3 _Citation.Entry_ID 4452 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Delagio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J. and Bax, A. (1995) J. Biomol. NMR, 6, 277-293 ; _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_ save_ref4 _Citation.Sf_category citations _Citation.Sf_framecode ref4 _Citation.Entry_ID 4452 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Garrett, D.S., Powers, R., Gronenborn, A.M. and Clore G.M. (1991) J. Magn. Reson., 95, 214-220. ; _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_ save_ref5 _Citation.Sf_category citations _Citation.Sf_framecode ref5 _Citation.Entry_ID 4452 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Gronwald, W., Loewen, M.C., Lix, B., Daugulis, A.J., Sonnichsen,F.D., Davies, P.L. and Sykes, B.D. (1998) Biochemistry, 37, 4712-4721 ; _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_SRAFP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SRAFP _Assembly.Entry_ID 4452 _Assembly.ID 1 _Assembly.Name 'sea raven Type II antifreeze protein' _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 'all disufide bound' _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 4452 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 SRAFP 1 $SRAFP . . . native . . . . . 4452 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 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 4452 1 2 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 125 125 SG . . . . . . . . . . 4452 1 3 disulfide single . 1 . 1 CYS 69 69 SG . 1 . 1 CYS 100 100 SG . . . . . . . . . . 4452 1 4 disulfide single . 1 . 1 CYS 89 89 SG . 1 . 1 CYS 111 111 SG . . . . . . . . . . 4452 1 5 disulfide single . 1 . 1 CYS 101 101 SG . 1 . 1 CYS 117 117 SG . . . . . . . . . . 4452 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 2AFP . 'A Chain A, The Solution Structure Of Type Ii Antifreeze Protein Reveals A New Member Of The Lectin Family' . . . . 4452 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'sea raven Type II antifreeze protein' system 4452 1 SRAFP abbreviation 4452 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antifreeze activity' 4452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SRAFP _Entity.Sf_category entity _Entity.Sf_framecode SRAFP _Entity.Entry_ID 4452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'sea raven Type II antifreeze protein' _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 ; QRAGPNCPAGWQPLGDRCIY YETTAMTWALAETNCMKLGG HLASIHSQEEHSFIQTLNAG VVWIGGSACLQAGAWTWSDG TPMNFRSWCSTKPDDVLAAC CMQMTAAADQCWDDLPCPAS HKSVCAMTF ; _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 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13993 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1 no PDB 2AFP . "The Solution Structure Of Type Ii Antifreeze Protein Reveals A New Member Of The Lectin Family" . . . . . 100.00 129 100.00 100.00 2.20e-89 . . . . 4452 1 2 no GB AAA49617 . "antifreeze polypeptide (AFP) precursor [Hemitripterus americanus]" . . . . . 100.00 195 99.22 99.22 1.22e-89 . . . . 4452 1 3 no GB AAA49618 . "antifreeze protein [Hemitripterus americanus]" . . . . . 100.00 163 100.00 100.00 2.50e-90 . . . . 4452 1 4 no SP P05140 . "RecName: Full=Type-2 ice-structuring protein; AltName: Full=Type II antifreeze protein; Short=AFP; Flags: Precursor" . . . . . 100.00 163 99.22 99.22 4.27e-89 . . . . 4452 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'sea raven Type II antifreeze protein' common 4452 1 SRAFP abbreviation 4452 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 . GLN . 4452 1 2 . ARG . 4452 1 3 . ALA . 4452 1 4 . GLY . 4452 1 5 . PRO . 4452 1 6 . ASN . 4452 1 7 . CYS . 4452 1 8 . PRO . 4452 1 9 . ALA . 4452 1 10 . GLY . 4452 1 11 . TRP . 4452 1 12 . GLN . 4452 1 13 . PRO . 4452 1 14 . LEU . 4452 1 15 . GLY . 4452 1 16 . ASP . 4452 1 17 . ARG . 4452 1 18 . CYS . 4452 1 19 . ILE . 4452 1 20 . TYR . 4452 1 21 . TYR . 4452 1 22 . GLU . 4452 1 23 . THR . 4452 1 24 . THR . 4452 1 25 . ALA . 4452 1 26 . MET . 4452 1 27 . THR . 4452 1 28 . TRP . 4452 1 29 . ALA . 4452 1 30 . LEU . 4452 1 31 . ALA . 4452 1 32 . GLU . 4452 1 33 . THR . 4452 1 34 . ASN . 4452 1 35 . CYS . 4452 1 36 . MET . 4452 1 37 . LYS . 4452 1 38 . LEU . 4452 1 39 . GLY . 4452 1 40 . GLY . 4452 1 41 . HIS . 4452 1 42 . LEU . 4452 1 43 . ALA . 4452 1 44 . SER . 4452 1 45 . ILE . 4452 1 46 . HIS . 4452 1 47 . SER . 4452 1 48 . GLN . 4452 1 49 . GLU . 4452 1 50 . GLU . 4452 1 51 . HIS . 4452 1 52 . SER . 4452 1 53 . PHE . 4452 1 54 . ILE . 4452 1 55 . GLN . 4452 1 56 . THR . 4452 1 57 . LEU . 4452 1 58 . ASN . 4452 1 59 . ALA . 4452 1 60 . GLY . 4452 1 61 . VAL . 4452 1 62 . VAL . 4452 1 63 . TRP . 4452 1 64 . ILE . 4452 1 65 . GLY . 4452 1 66 . GLY . 4452 1 67 . SER . 4452 1 68 . ALA . 4452 1 69 . CYS . 4452 1 70 . LEU . 4452 1 71 . GLN . 4452 1 72 . ALA . 4452 1 73 . GLY . 4452 1 74 . ALA . 4452 1 75 . TRP . 4452 1 76 . THR . 4452 1 77 . TRP . 4452 1 78 . SER . 4452 1 79 . ASP . 4452 1 80 . GLY . 4452 1 81 . THR . 4452 1 82 . PRO . 4452 1 83 . MET . 4452 1 84 . ASN . 4452 1 85 . PHE . 4452 1 86 . ARG . 4452 1 87 . SER . 4452 1 88 . TRP . 4452 1 89 . CYS . 4452 1 90 . SER . 4452 1 91 . THR . 4452 1 92 . LYS . 4452 1 93 . PRO . 4452 1 94 . ASP . 4452 1 95 . ASP . 4452 1 96 . VAL . 4452 1 97 . LEU . 4452 1 98 . ALA . 4452 1 99 . ALA . 4452 1 100 . CYS . 4452 1 101 . CYS . 4452 1 102 . MET . 4452 1 103 . GLN . 4452 1 104 . MET . 4452 1 105 . THR . 4452 1 106 . ALA . 4452 1 107 . ALA . 4452 1 108 . ALA . 4452 1 109 . ASP . 4452 1 110 . GLN . 4452 1 111 . CYS . 4452 1 112 . TRP . 4452 1 113 . ASP . 4452 1 114 . ASP . 4452 1 115 . LEU . 4452 1 116 . PRO . 4452 1 117 . CYS . 4452 1 118 . PRO . 4452 1 119 . ALA . 4452 1 120 . SER . 4452 1 121 . HIS . 4452 1 122 . LYS . 4452 1 123 . SER . 4452 1 124 . VAL . 4452 1 125 . CYS . 4452 1 126 . ALA . 4452 1 127 . MET . 4452 1 128 . THR . 4452 1 129 . PHE . 4452 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 . GLN 1 1 4452 1 . ARG 2 2 4452 1 . ALA 3 3 4452 1 . GLY 4 4 4452 1 . PRO 5 5 4452 1 . ASN 6 6 4452 1 . CYS 7 7 4452 1 . PRO 8 8 4452 1 . ALA 9 9 4452 1 . GLY 10 10 4452 1 . TRP 11 11 4452 1 . GLN 12 12 4452 1 . PRO 13 13 4452 1 . LEU 14 14 4452 1 . GLY 15 15 4452 1 . ASP 16 16 4452 1 . ARG 17 17 4452 1 . CYS 18 18 4452 1 . ILE 19 19 4452 1 . TYR 20 20 4452 1 . TYR 21 21 4452 1 . GLU 22 22 4452 1 . THR 23 23 4452 1 . THR 24 24 4452 1 . ALA 25 25 4452 1 . MET 26 26 4452 1 . THR 27 27 4452 1 . TRP 28 28 4452 1 . ALA 29 29 4452 1 . LEU 30 30 4452 1 . ALA 31 31 4452 1 . GLU 32 32 4452 1 . THR 33 33 4452 1 . ASN 34 34 4452 1 . CYS 35 35 4452 1 . MET 36 36 4452 1 . LYS 37 37 4452 1 . LEU 38 38 4452 1 . GLY 39 39 4452 1 . GLY 40 40 4452 1 . HIS 41 41 4452 1 . LEU 42 42 4452 1 . ALA 43 43 4452 1 . SER 44 44 4452 1 . ILE 45 45 4452 1 . HIS 46 46 4452 1 . SER 47 47 4452 1 . GLN 48 48 4452 1 . GLU 49 49 4452 1 . GLU 50 50 4452 1 . HIS 51 51 4452 1 . SER 52 52 4452 1 . PHE 53 53 4452 1 . ILE 54 54 4452 1 . GLN 55 55 4452 1 . THR 56 56 4452 1 . LEU 57 57 4452 1 . ASN 58 58 4452 1 . ALA 59 59 4452 1 . GLY 60 60 4452 1 . VAL 61 61 4452 1 . VAL 62 62 4452 1 . TRP 63 63 4452 1 . ILE 64 64 4452 1 . GLY 65 65 4452 1 . GLY 66 66 4452 1 . SER 67 67 4452 1 . ALA 68 68 4452 1 . CYS 69 69 4452 1 . LEU 70 70 4452 1 . GLN 71 71 4452 1 . ALA 72 72 4452 1 . GLY 73 73 4452 1 . ALA 74 74 4452 1 . TRP 75 75 4452 1 . THR 76 76 4452 1 . TRP 77 77 4452 1 . SER 78 78 4452 1 . ASP 79 79 4452 1 . GLY 80 80 4452 1 . THR 81 81 4452 1 . PRO 82 82 4452 1 . MET 83 83 4452 1 . ASN 84 84 4452 1 . PHE 85 85 4452 1 . ARG 86 86 4452 1 . SER 87 87 4452 1 . TRP 88 88 4452 1 . CYS 89 89 4452 1 . SER 90 90 4452 1 . THR 91 91 4452 1 . LYS 92 92 4452 1 . PRO 93 93 4452 1 . ASP 94 94 4452 1 . ASP 95 95 4452 1 . VAL 96 96 4452 1 . LEU 97 97 4452 1 . ALA 98 98 4452 1 . ALA 99 99 4452 1 . CYS 100 100 4452 1 . CYS 101 101 4452 1 . MET 102 102 4452 1 . GLN 103 103 4452 1 . MET 104 104 4452 1 . THR 105 105 4452 1 . ALA 106 106 4452 1 . ALA 107 107 4452 1 . ALA 108 108 4452 1 . ASP 109 109 4452 1 . GLN 110 110 4452 1 . CYS 111 111 4452 1 . TRP 112 112 4452 1 . ASP 113 113 4452 1 . ASP 114 114 4452 1 . LEU 115 115 4452 1 . PRO 116 116 4452 1 . CYS 117 117 4452 1 . PRO 118 118 4452 1 . ALA 119 119 4452 1 . SER 120 120 4452 1 . HIS 121 121 4452 1 . LYS 122 122 4452 1 . SER 123 123 4452 1 . VAL 124 124 4452 1 . CYS 125 125 4452 1 . ALA 126 126 4452 1 . MET 127 127 4452 1 . THR 128 128 4452 1 . PHE 129 129 4452 1 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 4452 _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 $SRAFP . 8094 organism . 'Hemitripterus americanus' 'Sea raven' . . Eukaryota Metazoa Hemitripterus americanus . . . blood . . . . . . . . . . . . . . . . . 4452 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 4452 _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 $SRAFP . 'recombinant technology' 'Pichia Pastoris' 'Pichia Pastoris' . . Pichia Pastoris . . . . . . . . . . . . . . . . . . . . . . . 4452 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4452 _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 'sea raven Type II antifreeze protein' [U-15N] . . 1 $SRAFP . . . 0.5 1.2 mM . . . . 4452 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4452 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; spectra were also measured at 25 and 45 deg Celsius. However, the reported assignments were taken from the spectra measured at 35 deg Celsius ; 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 4452 1 temperature 308 0.1 K 4452 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4452 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4452 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref1 4452 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4452 _Software.ID 2 _Software.Name VNMR _Software.Version 5.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; Acquisition and processing of NMR spectra ; 4452 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref2 4452 2 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4452 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; Processing of NMR spectra ; 4452 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref3 4452 3 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4452 _Software.ID 4 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Analysis of NMR spectra' 4452 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref4 4452 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4452 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4452 _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_spectrometer1 Varian Unity . 600 . . . 4452 1 2 NMR_spectrometer2 Varian UnityPlus . 600 . . . 4452 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 4452 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 2D-DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4452 1 2 2D-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4452 1 3 2D-NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4452 1 4 3D-TOCSY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4452 1 5 3D-NOESY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4452 1 6 3D-HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4452 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4452 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D-DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4452 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4452 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 2D-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4452 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 3D-TOCSY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4452 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 3D-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4452 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 3D-HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4452 _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 0.0 internal direct 1.0 . . . . . . . . . 4452 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4452 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_afp2.shift.ascii _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode afp2.shift.ascii _Assigned_chem_shift_list.Entry_ID 4452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 . 4452 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 . 1 1 1 1 GLN N N 15 122.7130 . . 1 . . . . . . . . 4452 1 2 . 1 1 1 1 GLN H H 1 8.3840 . . 1 . . . . . . . . 4452 1 3 . 1 1 1 1 GLN HA H 1 4.2870 . . 1 . . . . . . . . 4452 1 4 . 1 1 1 1 GLN HB3 H 1 2.0390 . . 2 . . . . . . . . 4452 1 5 . 1 1 1 1 GLN HB2 H 1 1.8700 . . 2 . . . . . . . . 4452 1 6 . 1 1 1 1 GLN HG3 H 1 2.3120 . . 2 . . . . . . . . 4452 1 7 . 1 1 1 1 GLN HG2 H 1 2.0450 . . 2 . . . . . . . . 4452 1 8 . 1 1 2 2 ARG N N 15 123.0640 . . 1 . . . . . . . . 4452 1 9 . 1 1 2 2 ARG H H 1 8.2570 . . 1 . . . . . . . . 4452 1 10 . 1 1 2 2 ARG HA H 1 4.2840 . . 1 . . . . . . . . 4452 1 11 . 1 1 2 2 ARG HB3 H 1 1.8440 . . 2 . . . . . . . . 4452 1 12 . 1 1 2 2 ARG HB2 H 1 1.7650 . . 2 . . . . . . . . 4452 1 13 . 1 1 2 2 ARG HG2 H 1 1.6390 . . 1 . . . . . . . . 4452 1 14 . 1 1 2 2 ARG HG3 H 1 1.6390 . . 1 . . . . . . . . 4452 1 15 . 1 1 3 3 ALA N N 15 126.8610 . . 1 . . . . . . . . 4452 1 16 . 1 1 3 3 ALA H H 1 8.2730 . . 1 . . . . . . . . 4452 1 17 . 1 1 3 3 ALA HA H 1 4.5730 . . 1 . . . . . . . . 4452 1 18 . 1 1 3 3 ALA HB1 H 1 1.3030 . . 1 . . . . . . . . 4452 1 19 . 1 1 3 3 ALA HB2 H 1 1.3030 . . 1 . . . . . . . . 4452 1 20 . 1 1 3 3 ALA HB3 H 1 1.3030 . . 1 . . . . . . . . 4452 1 21 . 1 1 6 6 ASN N N 15 125.2380 . . 1 . . . . . . . . 4452 1 22 . 1 1 6 6 ASN H H 1 8.2460 . . 1 . . . . . . . . 4452 1 23 . 1 1 6 6 ASN HA H 1 4.4600 . . 1 . . . . . . . . 4452 1 24 . 1 1 6 6 ASN HB3 H 1 3.2570 . . 2 . . . . . . . . 4452 1 25 . 1 1 6 6 ASN HB2 H 1 3.1410 . . 2 . . . . . . . . 4452 1 26 . 1 1 7 7 CYS N N 15 120.6930 . . 1 . . . . . . . . 4452 1 27 . 1 1 7 7 CYS H H 1 8.2540 . . 1 . . . . . . . . 4452 1 28 . 1 1 7 7 CYS HA H 1 4.5910 . . 1 . . . . . . . . 4452 1 29 . 1 1 9 9 ALA N N 15 123.0580 . . 1 . . . . . . . . 4452 1 30 . 1 1 9 9 ALA H H 1 8.3520 . . 1 . . . . . . . . 4452 1 31 . 1 1 9 9 ALA HA H 1 4.2740 . . 1 . . . . . . . . 4452 1 32 . 1 1 9 9 ALA HB1 H 1 1.4750 . . 1 . . . . . . . . 4452 1 33 . 1 1 9 9 ALA HB2 H 1 1.4750 . . 1 . . . . . . . . 4452 1 34 . 1 1 9 9 ALA HB3 H 1 1.4750 . . 1 . . . . . . . . 4452 1 35 . 1 1 10 10 GLY N N 15 111.6360 . . 1 . . . . . . . . 4452 1 36 . 1 1 10 10 GLY H H 1 8.9250 . . 1 . . . . . . . . 4452 1 37 . 1 1 10 10 GLY HA3 H 1 4.5770 . . 2 . . . . . . . . 4452 1 38 . 1 1 10 10 GLY HA2 H 1 3.7990 . . 2 . . . . . . . . 4452 1 39 . 1 1 11 11 TRP N N 15 121.5180 . . 1 . . . . . . . . 4452 1 40 . 1 1 11 11 TRP H H 1 8.5850 . . 1 . . . . . . . . 4452 1 41 . 1 1 11 11 TRP HA H 1 5.2330 . . 1 . . . . . . . . 4452 1 42 . 1 1 11 11 TRP HB3 H 1 3.4240 . . 2 . . . . . . . . 4452 1 43 . 1 1 11 11 TRP HB2 H 1 3.1620 . . 2 . . . . . . . . 4452 1 44 . 1 1 11 11 TRP HD1 H 1 7.2820 . . 1 . . . . . . . . 4452 1 45 . 1 1 11 11 TRP HE1 H 1 10.1160 . . 1 . . . . . . . . 4452 1 46 . 1 1 11 11 TRP HE3 H 1 7.0000 . . 1 . . . . . . . . 4452 1 47 . 1 1 11 11 TRP HZ2 H 1 7.0780 . . 1 . . . . . . . . 4452 1 48 . 1 1 11 11 TRP HZ3 H 1 6.5810 . . 1 . . . . . . . . 4452 1 49 . 1 1 11 11 TRP HH2 H 1 6.4020 . . 1 . . . . . . . . 4452 1 50 . 1 1 12 12 GLN N N 15 119.4900 . . 1 . . . . . . . . 4452 1 51 . 1 1 12 12 GLN H H 1 9.6320 . . 1 . . . . . . . . 4452 1 52 . 1 1 12 12 GLN HA H 1 5.2330 . . 1 . . . . . . . . 4452 1 53 . 1 1 12 12 GLN HB3 H 1 2.4270 . . 2 . . . . . . . . 4452 1 54 . 1 1 12 12 GLN HB2 H 1 2.0180 . . 2 . . . . . . . . 4452 1 55 . 1 1 14 14 LEU N N 15 122.6080 . . 1 . . . . . . . . 4452 1 56 . 1 1 14 14 LEU H H 1 8.3880 . . 1 . . . . . . . . 4452 1 57 . 1 1 14 14 LEU HA H 1 4.0920 . . 1 . . . . . . . . 4452 1 58 . 1 1 14 14 LEU HB2 H 1 1.4470 . . 1 . . . . . . . . 4452 1 59 . 1 1 14 14 LEU HB3 H 1 1.4470 . . 1 . . . . . . . . 4452 1 60 . 1 1 14 14 LEU HD11 H 1 0.8060 . . 1 . . . . . . . . 4452 1 61 . 1 1 14 14 LEU HD12 H 1 0.8060 . . 1 . . . . . . . . 4452 1 62 . 1 1 14 14 LEU HD13 H 1 0.8060 . . 1 . . . . . . . . 4452 1 63 . 1 1 14 14 LEU HD21 H 1 0.8060 . . 1 . . . . . . . . 4452 1 64 . 1 1 14 14 LEU HD22 H 1 0.8060 . . 1 . . . . . . . . 4452 1 65 . 1 1 14 14 LEU HD23 H 1 0.8060 . . 1 . . . . . . . . 4452 1 66 . 1 1 15 15 GLY N N 15 120.4680 . . 1 . . . . . . . . 4452 1 67 . 1 1 15 15 GLY H H 1 9.1310 . . 1 . . . . . . . . 4452 1 68 . 1 1 15 15 GLY HA3 H 1 3.9480 . . 2 . . . . . . . . 4452 1 69 . 1 1 15 15 GLY HA2 H 1 3.6200 . . 2 . . . . . . . . 4452 1 70 . 1 1 16 16 ASP N N 15 126.6950 . . 1 . . . . . . . . 4452 1 71 . 1 1 16 16 ASP H H 1 8.6980 . . 1 . . . . . . . . 4452 1 72 . 1 1 16 16 ASP HA H 1 4.7640 . . 1 . . . . . . . . 4452 1 73 . 1 1 16 16 ASP HB3 H 1 2.8040 . . 2 . . . . . . . . 4452 1 74 . 1 1 16 16 ASP HB2 H 1 2.6970 . . 2 . . . . . . . . 4452 1 75 . 1 1 17 17 ARG N N 15 118.4720 . . 1 . . . . . . . . 4452 1 76 . 1 1 17 17 ARG H H 1 8.0860 . . 1 . . . . . . . . 4452 1 77 . 1 1 17 17 ARG HA H 1 5.1210 . . 1 . . . . . . . . 4452 1 78 . 1 1 17 17 ARG HB3 H 1 1.9750 . . 2 . . . . . . . . 4452 1 79 . 1 1 17 17 ARG HB2 H 1 1.7630 . . 2 . . . . . . . . 4452 1 80 . 1 1 18 18 CYS N N 15 115.4440 . . 1 . . . . . . . . 4452 1 81 . 1 1 18 18 CYS H H 1 8.3460 . . 1 . . . . . . . . 4452 1 82 . 1 1 18 18 CYS HA H 1 5.6600 . . 1 . . . . . . . . 4452 1 83 . 1 1 18 18 CYS HB3 H 1 3.1670 . . 2 . . . . . . . . 4452 1 84 . 1 1 18 18 CYS HB2 H 1 2.8560 . . 2 . . . . . . . . 4452 1 85 . 1 1 19 19 ILE N N 15 121.5620 . . 1 . . . . . . . . 4452 1 86 . 1 1 19 19 ILE H H 1 10.2040 . . 1 . . . . . . . . 4452 1 87 . 1 1 19 19 ILE HA H 1 5.6630 . . 1 . . . . . . . . 4452 1 88 . 1 1 19 19 ILE HB H 1 2.0720 . . 1 . . . . . . . . 4452 1 89 . 1 1 19 19 ILE HG13 H 1 0.9350 . . 2 . . . . . . . . 4452 1 90 . 1 1 19 19 ILE HG12 H 1 0.9840 . . 2 . . . . . . . . 4452 1 91 . 1 1 19 19 ILE HD11 H 1 0.8500 . . 1 . . . . . . . . 4452 1 92 . 1 1 19 19 ILE HD12 H 1 0.8500 . . 1 . . . . . . . . 4452 1 93 . 1 1 19 19 ILE HD13 H 1 0.8500 . . 1 . . . . . . . . 4452 1 94 . 1 1 19 19 ILE HG21 H 1 0.9190 . . 1 . . . . . . . . 4452 1 95 . 1 1 19 19 ILE HG22 H 1 0.9190 . . 1 . . . . . . . . 4452 1 96 . 1 1 19 19 ILE HG23 H 1 0.9190 . . 1 . . . . . . . . 4452 1 97 . 1 1 20 20 TYR N N 15 126.0990 . . 1 . . . . . . . . 4452 1 98 . 1 1 20 20 TYR H H 1 8.4090 . . 1 . . . . . . . . 4452 1 99 . 1 1 20 20 TYR HA H 1 4.4020 . . 1 . . . . . . . . 4452 1 100 . 1 1 20 20 TYR HB3 H 1 0.8630 . . 2 . . . . . . . . 4452 1 101 . 1 1 20 20 TYR HB2 H 1 0.3130 . . 2 . . . . . . . . 4452 1 102 . 1 1 20 20 TYR HD1 H 1 5.9100 . . 1 . . . . . . . . 4452 1 103 . 1 1 20 20 TYR HD2 H 1 5.9100 . . 1 . . . . . . . . 4452 1 104 . 1 1 20 20 TYR HE1 H 1 6.5570 . . 1 . . . . . . . . 4452 1 105 . 1 1 20 20 TYR HE2 H 1 6.5570 . . 1 . . . . . . . . 4452 1 106 . 1 1 21 21 TYR N N 15 129.2960 . . 1 . . . . . . . . 4452 1 107 . 1 1 21 21 TYR H H 1 7.8690 . . 1 . . . . . . . . 4452 1 108 . 1 1 21 21 TYR HA H 1 4.8980 . . 1 . . . . . . . . 4452 1 109 . 1 1 21 21 TYR HB3 H 1 2.7970 . . 2 . . . . . . . . 4452 1 110 . 1 1 21 21 TYR HB2 H 1 2.6680 . . 2 . . . . . . . . 4452 1 111 . 1 1 21 21 TYR HD1 H 1 6.8960 . . 1 . . . . . . . . 4452 1 112 . 1 1 21 21 TYR HD2 H 1 6.8960 . . 1 . . . . . . . . 4452 1 113 . 1 1 21 21 TYR HE1 H 1 6.5430 . . 1 . . . . . . . . 4452 1 114 . 1 1 21 21 TYR HE2 H 1 6.5430 . . 1 . . . . . . . . 4452 1 115 . 1 1 22 22 GLU N N 15 131.3220 . . 1 . . . . . . . . 4452 1 116 . 1 1 22 22 GLU H H 1 8.7180 . . 1 . . . . . . . . 4452 1 117 . 1 1 22 22 GLU HA H 1 4.0230 . . 1 . . . . . . . . 4452 1 118 . 1 1 22 22 GLU HB3 H 1 2.5420 . . 2 . . . . . . . . 4452 1 119 . 1 1 22 22 GLU HB2 H 1 1.6600 . . 2 . . . . . . . . 4452 1 120 . 1 1 23 23 THR N N 15 115.3920 . . 1 . . . . . . . . 4452 1 121 . 1 1 23 23 THR H H 1 7.4140 . . 1 . . . . . . . . 4452 1 122 . 1 1 23 23 THR HA H 1 3.7330 . . 1 . . . . . . . . 4452 1 123 . 1 1 23 23 THR HB H 1 5.6630 . . 1 . . . . . . . . 4452 1 124 . 1 1 23 23 THR HG21 H 1 0.5710 . . 1 . . . . . . . . 4452 1 125 . 1 1 23 23 THR HG22 H 1 0.5710 . . 1 . . . . . . . . 4452 1 126 . 1 1 23 23 THR HG23 H 1 0.5710 . . 1 . . . . . . . . 4452 1 127 . 1 1 24 24 THR N N 15 123.0810 . . 1 . . . . . . . . 4452 1 128 . 1 1 24 24 THR H H 1 9.3770 . . 1 . . . . . . . . 4452 1 129 . 1 1 24 24 THR HA H 1 4.1530 . . 1 . . . . . . . . 4452 1 130 . 1 1 24 24 THR HB H 1 4.0360 . . 1 . . . . . . . . 4452 1 131 . 1 1 24 24 THR HG21 H 1 1.1370 . . 1 . . . . . . . . 4452 1 132 . 1 1 24 24 THR HG22 H 1 1.1370 . . 1 . . . . . . . . 4452 1 133 . 1 1 24 24 THR HG23 H 1 1.1370 . . 1 . . . . . . . . 4452 1 134 . 1 1 25 25 ALA N N 15 131.3200 . . 1 . . . . . . . . 4452 1 135 . 1 1 25 25 ALA H H 1 8.5990 . . 1 . . . . . . . . 4452 1 136 . 1 1 25 25 ALA HA H 1 3.8770 . . 1 . . . . . . . . 4452 1 137 . 1 1 25 25 ALA HB1 H 1 1.1290 . . 1 . . . . . . . . 4452 1 138 . 1 1 25 25 ALA HB2 H 1 1.1290 . . 1 . . . . . . . . 4452 1 139 . 1 1 25 25 ALA HB3 H 1 1.1290 . . 1 . . . . . . . . 4452 1 140 . 1 1 26 26 MET N N 15 121.0440 . . 1 . . . . . . . . 4452 1 141 . 1 1 26 26 MET H H 1 8.5430 . . 1 . . . . . . . . 4452 1 142 . 1 1 26 26 MET HA H 1 4.9650 . . 1 . . . . . . . . 4452 1 143 . 1 1 26 26 MET HB3 H 1 2.2540 . . 2 . . . . . . . . 4452 1 144 . 1 1 26 26 MET HB2 H 1 2.1230 . . 2 . . . . . . . . 4452 1 145 . 1 1 26 26 MET HG3 H 1 2.7000 . . 2 . . . . . . . . 4452 1 146 . 1 1 26 26 MET HG2 H 1 2.4890 . . 2 . . . . . . . . 4452 1 147 . 1 1 27 27 THR N N 15 111.7910 . . 1 . . . . . . . . 4452 1 148 . 1 1 27 27 THR H H 1 7.3800 . . 1 . . . . . . . . 4452 1 149 . 1 1 27 27 THR HA H 1 5.2670 . . 1 . . . . . . . . 4452 1 150 . 1 1 27 27 THR HB H 1 5.4600 . . 1 . . . . . . . . 4452 1 151 . 1 1 27 27 THR HG21 H 1 1.5510 . . 1 . . . . . . . . 4452 1 152 . 1 1 27 27 THR HG22 H 1 1.5510 . . 1 . . . . . . . . 4452 1 153 . 1 1 27 27 THR HG23 H 1 1.5510 . . 1 . . . . . . . . 4452 1 154 . 1 1 28 28 TRP N N 15 122.0000 . . 1 . . . . . . . . 4452 1 155 . 1 1 28 28 TRP H H 1 7.9760 . . 1 . . . . . . . . 4452 1 156 . 1 1 28 28 TRP HA H 1 4.4090 . . 1 . . . . . . . . 4452 1 157 . 1 1 28 28 TRP HB2 H 1 2.9940 . . 1 . . . . . . . . 4452 1 158 . 1 1 28 28 TRP HB3 H 1 2.9940 . . 1 . . . . . . . . 4452 1 159 . 1 1 28 28 TRP HD1 H 1 6.8700 . . 1 . . . . . . . . 4452 1 160 . 1 1 28 28 TRP HE1 H 1 10.3630 . . 1 . . . . . . . . 4452 1 161 . 1 1 28 28 TRP HZ2 H 1 7.0980 . . 1 . . . . . . . . 4452 1 162 . 1 1 29 29 ALA N N 15 115.9540 . . 1 . . . . . . . . 4452 1 163 . 1 1 29 29 ALA H H 1 8.9200 . . 1 . . . . . . . . 4452 1 164 . 1 1 29 29 ALA HA H 1 4.0300 . . 1 . . . . . . . . 4452 1 165 . 1 1 29 29 ALA HB1 H 1 1.5450 . . 1 . . . . . . . . 4452 1 166 . 1 1 29 29 ALA HB2 H 1 1.5450 . . 1 . . . . . . . . 4452 1 167 . 1 1 29 29 ALA HB3 H 1 1.5450 . . 1 . . . . . . . . 4452 1 168 . 1 1 30 30 LEU N N 15 119.4980 . . 1 . . . . . . . . 4452 1 169 . 1 1 30 30 LEU H H 1 7.6870 . . 1 . . . . . . . . 4452 1 170 . 1 1 30 30 LEU HA H 1 4.1270 . . 1 . . . . . . . . 4452 1 171 . 1 1 30 30 LEU HB3 H 1 1.8620 . . 2 . . . . . . . . 4452 1 172 . 1 1 30 30 LEU HB2 H 1 1.5440 . . 2 . . . . . . . . 4452 1 173 . 1 1 30 30 LEU HG H 1 1.6710 . . 1 . . . . . . . . 4452 1 174 . 1 1 30 30 LEU HD11 H 1 1.0450 . . 2 . . . . . . . . 4452 1 175 . 1 1 30 30 LEU HD12 H 1 1.0450 . . 2 . . . . . . . . 4452 1 176 . 1 1 30 30 LEU HD13 H 1 1.0450 . . 2 . . . . . . . . 4452 1 177 . 1 1 30 30 LEU HD21 H 1 0.9250 . . 2 . . . . . . . . 4452 1 178 . 1 1 30 30 LEU HD22 H 1 0.9250 . . 2 . . . . . . . . 4452 1 179 . 1 1 30 30 LEU HD23 H 1 0.9250 . . 2 . . . . . . . . 4452 1 180 . 1 1 31 31 ALA N N 15 126.7390 . . 1 . . . . . . . . 4452 1 181 . 1 1 31 31 ALA H H 1 8.9740 . . 1 . . . . . . . . 4452 1 182 . 1 1 31 31 ALA HA H 1 4.4810 . . 1 . . . . . . . . 4452 1 183 . 1 1 31 31 ALA HB1 H 1 1.5280 . . 1 . . . . . . . . 4452 1 184 . 1 1 31 31 ALA HB2 H 1 1.5280 . . 1 . . . . . . . . 4452 1 185 . 1 1 31 31 ALA HB3 H 1 1.5280 . . 1 . . . . . . . . 4452 1 186 . 1 1 32 32 GLU N N 15 122.6142 . . 1 . . . . . . . . 4452 1 187 . 1 1 32 32 GLU H H 1 8.3200 . . 1 . . . . . . . . 4452 1 188 . 1 1 32 32 GLU HA H 1 4.1050 . . 1 . . . . . . . . 4452 1 189 . 1 1 32 32 GLU HG2 H 1 2.4170 . . 1 . . . . . . . . 4452 1 190 . 1 1 32 32 GLU HG3 H 1 2.4170 . . 1 . . . . . . . . 4452 1 191 . 1 1 33 33 THR N N 15 116.9260 . . 1 . . . . . . . . 4452 1 192 . 1 1 33 33 THR H H 1 8.0610 . . 1 . . . . . . . . 4452 1 193 . 1 1 33 33 THR HA H 1 3.9500 . . 1 . . . . . . . . 4452 1 194 . 1 1 33 33 THR HB H 1 4.2930 . . 1 . . . . . . . . 4452 1 195 . 1 1 33 33 THR HG21 H 1 1.2910 . . 1 . . . . . . . . 4452 1 196 . 1 1 33 33 THR HG22 H 1 1.2910 . . 1 . . . . . . . . 4452 1 197 . 1 1 33 33 THR HG23 H 1 1.2910 . . 1 . . . . . . . . 4452 1 198 . 1 1 34 34 ASN N N 15 122.5840 . . 1 . . . . . . . . 4452 1 199 . 1 1 34 34 ASN H H 1 8.8200 . . 1 . . . . . . . . 4452 1 200 . 1 1 34 34 ASN HA H 1 4.2870 . . 1 . . . . . . . . 4452 1 201 . 1 1 34 34 ASN HB3 H 1 3.1050 . . 2 . . . . . . . . 4452 1 202 . 1 1 34 34 ASN HB2 H 1 2.6390 . . 2 . . . . . . . . 4452 1 203 . 1 1 35 35 CYS N N 15 114.8860 . . 1 . . . . . . . . 4452 1 204 . 1 1 35 35 CYS H H 1 8.4980 . . 1 . . . . . . . . 4452 1 205 . 1 1 35 35 CYS HA H 1 4.3370 . . 1 . . . . . . . . 4452 1 206 . 1 1 35 35 CYS HB3 H 1 2.7990 . . 2 . . . . . . . . 4452 1 207 . 1 1 35 35 CYS HB2 H 1 2.5280 . . 2 . . . . . . . . 4452 1 208 . 1 1 36 36 MET N N 15 122.0740 . . 1 . . . . . . . . 4452 1 209 . 1 1 36 36 MET H H 1 8.4450 . . 1 . . . . . . . . 4452 1 210 . 1 1 36 36 MET HA H 1 4.3580 . . 1 . . . . . . . . 4452 1 211 . 1 1 36 36 MET HB2 H 1 2.0530 . . 1 . . . . . . . . 4452 1 212 . 1 1 36 36 MET HB3 H 1 2.0530 . . 1 . . . . . . . . 4452 1 213 . 1 1 36 36 MET HG2 H 1 2.2600 . . 1 . . . . . . . . 4452 1 214 . 1 1 36 36 MET HG3 H 1 2.2600 . . 1 . . . . . . . . 4452 1 215 . 1 1 37 37 LYS N N 15 124.6470 . . 1 . . . . . . . . 4452 1 216 . 1 1 37 37 LYS H H 1 8.4540 . . 1 . . . . . . . . 4452 1 217 . 1 1 37 37 LYS HA H 1 4.0130 . . 1 . . . . . . . . 4452 1 218 . 1 1 37 37 LYS HB2 H 1 2.0410 . . 1 . . . . . . . . 4452 1 219 . 1 1 37 37 LYS HB3 H 1 2.0410 . . 1 . . . . . . . . 4452 1 220 . 1 1 37 37 LYS HG2 H 1 1.6320 . . 1 . . . . . . . . 4452 1 221 . 1 1 37 37 LYS HG3 H 1 1.6320 . . 1 . . . . . . . . 4452 1 222 . 1 1 38 38 LEU N N 15 117.4440 . . 1 . . . . . . . . 4452 1 223 . 1 1 38 38 LEU H H 1 7.4580 . . 1 . . . . . . . . 4452 1 224 . 1 1 38 38 LEU HA H 1 4.2390 . . 1 . . . . . . . . 4452 1 225 . 1 1 38 38 LEU HB3 H 1 1.9020 . . 2 . . . . . . . . 4452 1 226 . 1 1 38 38 LEU HB2 H 1 1.7670 . . 2 . . . . . . . . 4452 1 227 . 1 1 38 38 LEU HD11 H 1 0.7130 . . 2 . . . . . . . . 4452 1 228 . 1 1 38 38 LEU HD12 H 1 0.7130 . . 2 . . . . . . . . 4452 1 229 . 1 1 38 38 LEU HD13 H 1 0.7130 . . 2 . . . . . . . . 4452 1 230 . 1 1 38 38 LEU HD21 H 1 0.4550 . . 2 . . . . . . . . 4452 1 231 . 1 1 38 38 LEU HD22 H 1 0.4550 . . 2 . . . . . . . . 4452 1 232 . 1 1 38 38 LEU HD23 H 1 0.4550 . . 2 . . . . . . . . 4452 1 233 . 1 1 39 39 GLY N N 15 104.5940 . . 1 . . . . . . . . 4452 1 234 . 1 1 39 39 GLY H H 1 7.6090 . . 1 . . . . . . . . 4452 1 235 . 1 1 39 39 GLY HA3 H 1 4.3200 . . 2 . . . . . . . . 4452 1 236 . 1 1 39 39 GLY HA2 H 1 3.6800 . . 2 . . . . . . . . 4452 1 237 . 1 1 40 40 GLY N N 15 109.6210 . . 1 . . . . . . . . 4452 1 238 . 1 1 40 40 GLY H H 1 8.5700 . . 1 . . . . . . . . 4452 1 239 . 1 1 40 40 GLY HA3 H 1 4.6390 . . 2 . . . . . . . . 4452 1 240 . 1 1 40 40 GLY HA2 H 1 3.8510 . . 2 . . . . . . . . 4452 1 241 . 1 1 41 41 HIS N N 15 119.4840 . . 1 . . . . . . . . 4452 1 242 . 1 1 41 41 HIS H H 1 8.5350 . . 1 . . . . . . . . 4452 1 243 . 1 1 41 41 HIS HA H 1 4.6460 . . 1 . . . . . . . . 4452 1 244 . 1 1 41 41 HIS HB3 H 1 3.6640 . . 2 . . . . . . . . 4452 1 245 . 1 1 41 41 HIS HB2 H 1 3.1310 . . 2 . . . . . . . . 4452 1 246 . 1 1 42 42 LEU N N 15 124.6510 . . 1 . . . . . . . . 4452 1 247 . 1 1 42 42 LEU H H 1 9.4800 . . 1 . . . . . . . . 4452 1 248 . 1 1 42 42 LEU HA H 1 4.9670 . . 1 . . . . . . . . 4452 1 249 . 1 1 42 42 LEU HB3 H 1 1.2810 . . 2 . . . . . . . . 4452 1 250 . 1 1 42 42 LEU HB2 H 1 0.8220 . . 2 . . . . . . . . 4452 1 251 . 1 1 42 42 LEU HG H 1 1.0350 . . 1 . . . . . . . . 4452 1 252 . 1 1 42 42 LEU HD11 H 1 0.0030 . . 2 . . . . . . . . 4452 1 253 . 1 1 42 42 LEU HD12 H 1 0.0030 . . 2 . . . . . . . . 4452 1 254 . 1 1 42 42 LEU HD13 H 1 0.0030 . . 2 . . . . . . . . 4452 1 255 . 1 1 42 42 LEU HD21 H 1 -0.0110 . . 2 . . . . . . . . 4452 1 256 . 1 1 42 42 LEU HD22 H 1 -0.0110 . . 2 . . . . . . . . 4452 1 257 . 1 1 42 42 LEU HD23 H 1 -0.0110 . . 2 . . . . . . . . 4452 1 258 . 1 1 43 43 ALA N N 15 123.6070 . . 1 . . . . . . . . 4452 1 259 . 1 1 43 43 ALA H H 1 9.2680 . . 1 . . . . . . . . 4452 1 260 . 1 1 43 43 ALA HA H 1 3.8970 . . 1 . . . . . . . . 4452 1 261 . 1 1 43 43 ALA HB1 H 1 1.0340 . . 1 . . . . . . . . 4452 1 262 . 1 1 43 43 ALA HB2 H 1 1.0340 . . 1 . . . . . . . . 4452 1 263 . 1 1 43 43 ALA HB3 H 1 1.0340 . . 1 . . . . . . . . 4452 1 264 . 1 1 44 44 SER N N 15 113.3050 . . 1 . . . . . . . . 4452 1 265 . 1 1 44 44 SER H H 1 6.5640 . . 1 . . . . . . . . 4452 1 266 . 1 1 44 44 SER HA H 1 2.7580 . . 1 . . . . . . . . 4452 1 267 . 1 1 45 45 ILE HA H 1 4.3310 . . 1 . . . . . . . . 4452 1 268 . 1 1 45 45 ILE HB H 1 1.9900 . . 1 . . . . . . . . 4452 1 269 . 1 1 45 45 ILE HG12 H 1 1.3130 . . 1 . . . . . . . . 4452 1 270 . 1 1 45 45 ILE HG13 H 1 1.3130 . . 1 . . . . . . . . 4452 1 271 . 1 1 45 45 ILE HD11 H 1 0.7080 . . 1 . . . . . . . . 4452 1 272 . 1 1 45 45 ILE HD12 H 1 0.7080 . . 1 . . . . . . . . 4452 1 273 . 1 1 45 45 ILE HD13 H 1 0.7080 . . 1 . . . . . . . . 4452 1 274 . 1 1 46 46 HIS N N 15 123.1000 . . 1 . . . . . . . . 4452 1 275 . 1 1 46 46 HIS H H 1 9.8720 . . 1 . . . . . . . . 4452 1 276 . 1 1 46 46 HIS HA H 1 4.9690 . . 1 . . . . . . . . 4452 1 277 . 1 1 46 46 HIS HB3 H 1 3.7410 . . 2 . . . . . . . . 4452 1 278 . 1 1 46 46 HIS HB2 H 1 2.9960 . . 2 . . . . . . . . 4452 1 279 . 1 1 47 47 SER N N 15 112.3050 . . 1 . . . . . . . . 4452 1 280 . 1 1 47 47 SER H H 1 7.0480 . . 1 . . . . . . . . 4452 1 281 . 1 1 47 47 SER HA H 1 3.9660 . . 1 . . . . . . . . 4452 1 282 . 1 1 48 48 GLN N N 15 119.5500 . . 1 . . . . . . . . 4452 1 283 . 1 1 48 48 GLN H H 1 7.5800 . . 1 . . . . . . . . 4452 1 284 . 1 1 48 48 GLN HA H 1 4.0440 . . 1 . . . . . . . . 4452 1 285 . 1 1 48 48 GLN HB3 H 1 2.2080 . . 2 . . . . . . . . 4452 1 286 . 1 1 48 48 GLN HG3 H 1 2.4540 . . 2 . . . . . . . . 4452 1 287 . 1 1 48 48 GLN HG2 H 1 2.0150 . . 2 . . . . . . . . 4452 1 288 . 1 1 48 48 GLN HB2 H 1 1.8990 . . 2 . . . . . . . . 4452 1 289 . 1 1 49 49 GLU N N 15 119.9990 . . 1 . . . . . . . . 4452 1 290 . 1 1 49 49 GLU H H 1 8.5630 . . 1 . . . . . . . . 4452 1 291 . 1 1 49 49 GLU HA H 1 4.0450 . . 1 . . . . . . . . 4452 1 292 . 1 1 49 49 GLU HB2 H 1 1.9270 . . 2 . . . . . . . . 4452 1 293 . 1 1 49 49 GLU HB3 H 1 2.0580 . . 2 . . . . . . . . 4452 1 294 . 1 1 49 49 GLU HG2 H 1 2.2800 . . 1 . . . . . . . . 4452 1 295 . 1 1 49 49 GLU HG3 H 1 2.2800 . . 1 . . . . . . . . 4452 1 296 . 1 1 50 50 GLU N N 15 122.0200 . . 1 . . . . . . . . 4452 1 297 . 1 1 50 50 GLU H H 1 8.8920 . . 1 . . . . . . . . 4452 1 298 . 1 1 50 50 GLU HA H 1 4.6820 . . 1 . . . . . . . . 4452 1 299 . 1 1 50 50 GLU HB2 H 1 2.0260 . . 1 . . . . . . . . 4452 1 300 . 1 1 50 50 GLU HB3 H 1 2.0260 . . 1 . . . . . . . . 4452 1 301 . 1 1 51 51 HIS N N 15 120.0090 . . 1 . . . . . . . . 4452 1 302 . 1 1 51 51 HIS H H 1 7.5710 . . 1 . . . . . . . . 4452 1 303 . 1 1 51 51 HIS HA H 1 4.0640 . . 1 . . . . . . . . 4452 1 304 . 1 1 51 51 HIS HB3 H 1 3.3760 . . 2 . . . . . . . . 4452 1 305 . 1 1 51 51 HIS HB2 H 1 3.1460 . . 2 . . . . . . . . 4452 1 306 . 1 1 51 51 HIS HD2 H 1 7.5530 . . 1 . . . . . . . . 4452 1 307 . 1 1 52 52 SER N N 15 112.8180 . . 1 . . . . . . . . 4452 1 308 . 1 1 52 52 SER H H 1 9.0400 . . 1 . . . . . . . . 4452 1 309 . 1 1 52 52 SER HA H 1 4.3090 . . 1 . . . . . . . . 4452 1 310 . 1 1 52 52 SER HB2 H 1 4.0110 . . 1 . . . . . . . . 4452 1 311 . 1 1 52 52 SER HB3 H 1 4.0110 . . 1 . . . . . . . . 4452 1 312 . 1 1 53 53 PHE N N 15 122.1260 . . 1 . . . . . . . . 4452 1 313 . 1 1 53 53 PHE H H 1 8.0460 . . 1 . . . . . . . . 4452 1 314 . 1 1 53 53 PHE HA H 1 4.2750 . . 1 . . . . . . . . 4452 1 315 . 1 1 53 53 PHE HB3 H 1 3.2720 . . 2 . . . . . . . . 4452 1 316 . 1 1 53 53 PHE HB2 H 1 3.1180 . . 2 . . . . . . . . 4452 1 317 . 1 1 53 53 PHE HD1 H 1 7.0530 . . 1 . . . . . . . . 4452 1 318 . 1 1 53 53 PHE HD2 H 1 7.0530 . . 1 . . . . . . . . 4452 1 319 . 1 1 53 53 PHE HE1 H 1 7.1540 . . 1 . . . . . . . . 4452 1 320 . 1 1 53 53 PHE HE2 H 1 7.1540 . . 1 . . . . . . . . 4452 1 321 . 1 1 54 54 ILE N N 15 120.5300 . . 1 . . . . . . . . 4452 1 322 . 1 1 54 54 ILE H H 1 7.9420 . . 1 . . . . . . . . 4452 1 323 . 1 1 54 54 ILE HA H 1 3.3760 . . 1 . . . . . . . . 4452 1 324 . 1 1 54 54 ILE HB H 1 1.8910 . . 1 . . . . . . . . 4452 1 325 . 1 1 54 54 ILE HG13 H 1 1.7260 . . 2 . . . . . . . . 4452 1 326 . 1 1 54 54 ILE HG12 H 1 1.3450 . . 2 . . . . . . . . 4452 1 327 . 1 1 54 54 ILE HD11 H 1 0.7990 . . 1 . . . . . . . . 4452 1 328 . 1 1 54 54 ILE HD12 H 1 0.7990 . . 1 . . . . . . . . 4452 1 329 . 1 1 54 54 ILE HD13 H 1 0.7990 . . 1 . . . . . . . . 4452 1 330 . 1 1 54 54 ILE HG21 H 1 0.7190 . . 1 . . . . . . . . 4452 1 331 . 1 1 54 54 ILE HG22 H 1 0.7190 . . 1 . . . . . . . . 4452 1 332 . 1 1 54 54 ILE HG23 H 1 0.7190 . . 1 . . . . . . . . 4452 1 333 . 1 1 55 55 GLN N N 15 119.4760 . . 1 . . . . . . . . 4452 1 334 . 1 1 55 55 GLN H H 1 7.8370 . . 1 . . . . . . . . 4452 1 335 . 1 1 55 55 GLN HA H 1 4.1860 . . 1 . . . . . . . . 4452 1 336 . 1 1 55 55 GLN HB2 H 1 2.1510 . . 1 . . . . . . . . 4452 1 337 . 1 1 55 55 GLN HB3 H 1 2.1510 . . 1 . . . . . . . . 4452 1 338 . 1 1 55 55 GLN HG2 H 1 2.2440 . . 1 . . . . . . . . 4452 1 339 . 1 1 55 55 GLN HG3 H 1 2.2440 . . 1 . . . . . . . . 4452 1 340 . 1 1 55 55 GLN NE2 N 15 109.5520 . . 1 . . . . . . . . 4452 1 341 . 1 1 55 55 GLN HE21 H 1 6.8450 . . 2 . . . . . . . . 4452 1 342 . 1 1 55 55 GLN HE22 H 1 6.6860 . . 2 . . . . . . . . 4452 1 343 . 1 1 56 56 THR N N 15 110.2980 . . 1 . . . . . . . . 4452 1 344 . 1 1 56 56 THR H H 1 7.5730 . . 1 . . . . . . . . 4452 1 345 . 1 1 56 56 THR HA H 1 4.0620 . . 1 . . . . . . . . 4452 1 346 . 1 1 56 56 THR HB H 1 4.1670 . . 1 . . . . . . . . 4452 1 347 . 1 1 56 56 THR HG21 H 1 1.3290 . . 1 . . . . . . . . 4452 1 348 . 1 1 56 56 THR HG22 H 1 1.3290 . . 1 . . . . . . . . 4452 1 349 . 1 1 56 56 THR HG23 H 1 1.3290 . . 1 . . . . . . . . 4452 1 350 . 1 1 57 57 LEU N N 15 119.4720 . . 1 . . . . . . . . 4452 1 351 . 1 1 57 57 LEU H H 1 7.2360 . . 1 . . . . . . . . 4452 1 352 . 1 1 57 57 LEU HA H 1 3.8580 . . 1 . . . . . . . . 4452 1 353 . 1 1 57 57 LEU HB2 H 1 1.4460 . . 1 . . . . . . . . 4452 1 354 . 1 1 57 57 LEU HB3 H 1 1.4460 . . 1 . . . . . . . . 4452 1 355 . 1 1 57 57 LEU HD11 H 1 0.8340 . . 2 . . . . . . . . 4452 1 356 . 1 1 57 57 LEU HD12 H 1 0.8340 . . 2 . . . . . . . . 4452 1 357 . 1 1 57 57 LEU HD13 H 1 0.8340 . . 2 . . . . . . . . 4452 1 358 . 1 1 57 57 LEU HD21 H 1 0.5360 . . 2 . . . . . . . . 4452 1 359 . 1 1 57 57 LEU HD22 H 1 0.5360 . . 2 . . . . . . . . 4452 1 360 . 1 1 57 57 LEU HD23 H 1 0.5360 . . 2 . . . . . . . . 4452 1 361 . 1 1 58 58 ASN N N 15 114.8770 . . 1 . . . . . . . . 4452 1 362 . 1 1 58 58 ASN H H 1 7.6980 . . 1 . . . . . . . . 4452 1 363 . 1 1 58 58 ASN HA H 1 4.3110 . . 1 . . . . . . . . 4452 1 364 . 1 1 58 58 ASN HB3 H 1 2.9480 . . 2 . . . . . . . . 4452 1 365 . 1 1 58 58 ASN HB2 H 1 2.5460 . . 2 . . . . . . . . 4452 1 366 . 1 1 58 58 ASN ND2 N 15 112.2160 . . 1 . . . . . . . . 4452 1 367 . 1 1 58 58 ASN HD21 H 1 7.3320 . . 2 . . . . . . . . 4452 1 368 . 1 1 58 58 ASN HD22 H 1 6.6120 . . 2 . . . . . . . . 4452 1 369 . 1 1 59 59 ALA N N 15 121.5520 . . 1 . . . . . . . . 4452 1 370 . 1 1 59 59 ALA H H 1 8.7450 . . 1 . . . . . . . . 4452 1 371 . 1 1 59 59 ALA HA H 1 3.8840 . . 1 . . . . . . . . 4452 1 372 . 1 1 59 59 ALA HB1 H 1 0.7720 . . 1 . . . . . . . . 4452 1 373 . 1 1 59 59 ALA HB2 H 1 0.7720 . . 1 . . . . . . . . 4452 1 374 . 1 1 59 59 ALA HB3 H 1 0.7720 . . 1 . . . . . . . . 4452 1 375 . 1 1 60 60 GLY N N 15 107.1170 . . 1 . . . . . . . . 4452 1 376 . 1 1 60 60 GLY H H 1 7.9790 . . 1 . . . . . . . . 4452 1 377 . 1 1 60 60 GLY HA3 H 1 3.9210 . . 2 . . . . . . . . 4452 1 378 . 1 1 60 60 GLY HA2 H 1 3.4510 . . 2 . . . . . . . . 4452 1 379 . 1 1 61 61 VAL N N 15 121.0470 . . 1 . . . . . . . . 4452 1 380 . 1 1 61 61 VAL H H 1 7.8230 . . 1 . . . . . . . . 4452 1 381 . 1 1 61 61 VAL HA H 1 4.0610 . . 1 . . . . . . . . 4452 1 382 . 1 1 61 61 VAL HB H 1 1.6400 . . 1 . . . . . . . . 4452 1 383 . 1 1 61 61 VAL HG11 H 1 0.8350 . . 2 . . . . . . . . 4452 1 384 . 1 1 61 61 VAL HG12 H 1 0.8350 . . 2 . . . . . . . . 4452 1 385 . 1 1 61 61 VAL HG13 H 1 0.8350 . . 2 . . . . . . . . 4452 1 386 . 1 1 61 61 VAL HG21 H 1 0.0040 . . 2 . . . . . . . . 4452 1 387 . 1 1 61 61 VAL HG22 H 1 0.0040 . . 2 . . . . . . . . 4452 1 388 . 1 1 61 61 VAL HG23 H 1 0.0040 . . 2 . . . . . . . . 4452 1 389 . 1 1 62 62 VAL N N 15 117.5350 . . 1 . . . . . . . . 4452 1 390 . 1 1 62 62 VAL H H 1 7.6050 . . 1 . . . . . . . . 4452 1 391 . 1 1 62 62 VAL HA H 1 4.7300 . . 1 . . . . . . . . 4452 1 392 . 1 1 62 62 VAL HB H 1 1.8760 . . 1 . . . . . . . . 4452 1 393 . 1 1 63 63 TRP N N 15 121.5540 . . 1 . . . . . . . . 4452 1 394 . 1 1 63 63 TRP H H 1 9.3140 . . 1 . . . . . . . . 4452 1 395 . 1 1 63 63 TRP HA H 1 5.6550 . . 1 . . . . . . . . 4452 1 396 . 1 1 63 63 TRP HB3 H 1 3.5780 . . 2 . . . . . . . . 4452 1 397 . 1 1 63 63 TRP HB2 H 1 3.0840 . . 2 . . . . . . . . 4452 1 398 . 1 1 63 63 TRP HD1 H 1 7.1970 . . 1 . . . . . . . . 4452 1 399 . 1 1 63 63 TRP HE1 H 1 10.3620 . . 1 . . . . . . . . 4452 1 400 . 1 1 63 63 TRP HE3 H 1 8.6380 . . 1 . . . . . . . . 4452 1 401 . 1 1 63 63 TRP HZ2 H 1 8.5980 . . 1 . . . . . . . . 4452 1 402 . 1 1 63 63 TRP HZ3 H 1 6.9600 . . 1 . . . . . . . . 4452 1 403 . 1 1 63 63 TRP HH2 H 1 7.3300 . . 1 . . . . . . . . 4452 1 404 . 1 1 64 64 ILE N N 15 112.8180 . . 1 . . . . . . . . 4452 1 405 . 1 1 64 64 ILE H H 1 8.1970 . . 1 . . . . . . . . 4452 1 406 . 1 1 64 64 ILE HA H 1 4.9430 . . 1 . . . . . . . . 4452 1 407 . 1 1 64 64 ILE HD11 H 1 0.0090 . . 1 . . . . . . . . 4452 1 408 . 1 1 64 64 ILE HD12 H 1 0.0090 . . 1 . . . . . . . . 4452 1 409 . 1 1 64 64 ILE HD13 H 1 0.0090 . . 1 . . . . . . . . 4452 1 410 . 1 1 64 64 ILE HG21 H 1 0.2570 . . 1 . . . . . . . . 4452 1 411 . 1 1 64 64 ILE HG22 H 1 0.2570 . . 1 . . . . . . . . 4452 1 412 . 1 1 64 64 ILE HG23 H 1 0.2570 . . 1 . . . . . . . . 4452 1 413 . 1 1 65 65 GLY N N 15 104.0790 . . 1 . . . . . . . . 4452 1 414 . 1 1 65 65 GLY H H 1 8.9560 . . 1 . . . . . . . . 4452 1 415 . 1 1 65 65 GLY HA3 H 1 4.3830 . . 2 . . . . . . . . 4452 1 416 . 1 1 65 65 GLY HA2 H 1 4.2660 . . 2 . . . . . . . . 4452 1 417 . 1 1 66 66 GLY N N 15 113.3290 . . 1 . . . . . . . . 4452 1 418 . 1 1 66 66 GLY H H 1 7.5810 . . 1 . . . . . . . . 4452 1 419 . 1 1 66 66 GLY HA3 H 1 5.3030 . . 2 . . . . . . . . 4452 1 420 . 1 1 66 66 GLY HA2 H 1 3.4880 . . 2 . . . . . . . . 4452 1 421 . 1 1 67 67 SER N N 15 116.2000 . . 1 . . . . . . . . 4452 1 422 . 1 1 67 67 SER H H 1 8.9360 . . 1 . . . . . . . . 4452 1 423 . 1 1 67 67 SER HA H 1 5.2950 . . 1 . . . . . . . . 4452 1 424 . 1 1 68 68 ALA N N 15 126.6980 . . 1 . . . . . . . . 4452 1 425 . 1 1 68 68 ALA H H 1 7.9630 . . 1 . . . . . . . . 4452 1 426 . 1 1 68 68 ALA HA H 1 4.3360 . . 1 . . . . . . . . 4452 1 427 . 1 1 68 68 ALA HB1 H 1 -0.6170 . . 1 . . . . . . . . 4452 1 428 . 1 1 68 68 ALA HB2 H 1 -0.6170 . . 1 . . . . . . . . 4452 1 429 . 1 1 68 68 ALA HB3 H 1 -0.6170 . . 1 . . . . . . . . 4452 1 430 . 1 1 69 69 CYS N N 15 115.4940 . . 1 . . . . . . . . 4452 1 431 . 1 1 69 69 CYS H H 1 8.2670 . . 1 . . . . . . . . 4452 1 432 . 1 1 69 69 CYS HA H 1 4.4680 . . 1 . . . . . . . . 4452 1 433 . 1 1 69 69 CYS HB3 H 1 3.1870 . . 2 . . . . . . . . 4452 1 434 . 1 1 69 69 CYS HB2 H 1 2.4650 . . 2 . . . . . . . . 4452 1 435 . 1 1 70 70 LEU N N 15 121.6350 . . 1 . . . . . . . . 4452 1 436 . 1 1 70 70 LEU H H 1 7.9670 . . 1 . . . . . . . . 4452 1 437 . 1 1 70 70 LEU HA H 1 4.4090 . . 1 . . . . . . . . 4452 1 438 . 1 1 70 70 LEU HB2 H 1 1.5830 . . 1 . . . . . . . . 4452 1 439 . 1 1 70 70 LEU HB3 H 1 1.5830 . . 1 . . . . . . . . 4452 1 440 . 1 1 70 70 LEU HD11 H 1 0.8270 . . 1 . . . . . . . . 4452 1 441 . 1 1 70 70 LEU HD12 H 1 0.8270 . . 1 . . . . . . . . 4452 1 442 . 1 1 70 70 LEU HD13 H 1 0.8270 . . 1 . . . . . . . . 4452 1 443 . 1 1 70 70 LEU HD21 H 1 0.8270 . . 1 . . . . . . . . 4452 1 444 . 1 1 70 70 LEU HD22 H 1 0.8270 . . 1 . . . . . . . . 4452 1 445 . 1 1 70 70 LEU HD23 H 1 0.8270 . . 1 . . . . . . . . 4452 1 446 . 1 1 71 71 GLN N N 15 119.0100 . . 1 . . . . . . . . 4452 1 447 . 1 1 71 71 GLN H H 1 7.7650 . . 1 . . . . . . . . 4452 1 448 . 1 1 71 71 GLN HA H 1 4.2760 . . 1 . . . . . . . . 4452 1 449 . 1 1 71 71 GLN HB3 H 1 2.1910 . . 2 . . . . . . . . 4452 1 450 . 1 1 71 71 GLN HB2 H 1 1.8210 . . 2 . . . . . . . . 4452 1 451 . 1 1 72 72 ALA N N 15 128.2650 . . 1 . . . . . . . . 4452 1 452 . 1 1 72 72 ALA H H 1 8.5600 . . 1 . . . . . . . . 4452 1 453 . 1 1 72 72 ALA HA H 1 3.9970 . . 1 . . . . . . . . 4452 1 454 . 1 1 72 72 ALA HB1 H 1 1.2340 . . 1 . . . . . . . . 4452 1 455 . 1 1 72 72 ALA HB2 H 1 1.2340 . . 1 . . . . . . . . 4452 1 456 . 1 1 72 72 ALA HB3 H 1 1.2340 . . 1 . . . . . . . . 4452 1 457 . 1 1 73 73 GLY N N 15 110.2000 . . 1 . . . . . . . . 4452 1 458 . 1 1 73 73 GLY H H 1 9.0300 . . 1 . . . . . . . . 4452 1 459 . 1 1 73 73 GLY HA2 H 1 3.7630 . . 2 . . . . . . . . 4452 1 460 . 1 1 73 73 GLY HA3 H 1 3.9910 . . 2 . . . . . . . . 4452 1 461 . 1 1 74 74 ALA N N 15 125.6680 . . 1 . . . . . . . . 4452 1 462 . 1 1 74 74 ALA H H 1 7.4570 . . 1 . . . . . . . . 4452 1 463 . 1 1 74 74 ALA HA H 1 4.6870 . . 1 . . . . . . . . 4452 1 464 . 1 1 74 74 ALA HB1 H 1 1.1880 . . 1 . . . . . . . . 4452 1 465 . 1 1 74 74 ALA HB2 H 1 1.1880 . . 1 . . . . . . . . 4452 1 466 . 1 1 74 74 ALA HB3 H 1 1.1880 . . 1 . . . . . . . . 4452 1 467 . 1 1 75 75 TRP N N 15 123.1000 . . 1 . . . . . . . . 4452 1 468 . 1 1 75 75 TRP H H 1 7.5820 . . 1 . . . . . . . . 4452 1 469 . 1 1 75 75 TRP HA H 1 4.3320 . . 1 . . . . . . . . 4452 1 470 . 1 1 75 75 TRP HB3 H 1 3.1250 . . 2 . . . . . . . . 4452 1 471 . 1 1 75 75 TRP HB2 H 1 2.8800 . . 2 . . . . . . . . 4452 1 472 . 1 1 75 75 TRP HD1 H 1 7.3350 . . 1 . . . . . . . . 4452 1 473 . 1 1 75 75 TRP HE1 H 1 11.2890 . . 1 . . . . . . . . 4452 1 474 . 1 1 75 75 TRP HE3 H 1 7.0000 . . 1 . . . . . . . . 4452 1 475 . 1 1 75 75 TRP HZ2 H 1 7.7740 . . 1 . . . . . . . . 4452 1 476 . 1 1 75 75 TRP HZ3 H 1 6.6260 . . 1 . . . . . . . . 4452 1 477 . 1 1 75 75 TRP HH2 H 1 6.7570 . . 1 . . . . . . . . 4452 1 478 . 1 1 76 76 THR N N 15 113.8440 . . 1 . . . . . . . . 4452 1 479 . 1 1 76 76 THR H H 1 8.9090 . . 1 . . . . . . . . 4452 1 480 . 1 1 76 76 THR HA H 1 4.6910 . . 1 . . . . . . . . 4452 1 481 . 1 1 76 76 THR HB H 1 4.3920 . . 1 . . . . . . . . 4452 1 482 . 1 1 77 77 TRP N N 15 121.0410 . . 1 . . . . . . . . 4452 1 483 . 1 1 77 77 TRP H H 1 8.9990 . . 1 . . . . . . . . 4452 1 484 . 1 1 77 77 TRP HA H 1 5.5820 . . 1 . . . . . . . . 4452 1 485 . 1 1 77 77 TRP HB3 H 1 3.6880 . . 2 . . . . . . . . 4452 1 486 . 1 1 77 77 TRP HB2 H 1 3.2680 . . 2 . . . . . . . . 4452 1 487 . 1 1 77 77 TRP HD1 H 1 7.4780 . . 1 . . . . . . . . 4452 1 488 . 1 1 77 77 TRP HE3 H 1 7.3250 . . 1 . . . . . . . . 4452 1 489 . 1 1 77 77 TRP HZ2 H 1 7.8890 . . 1 . . . . . . . . 4452 1 490 . 1 1 77 77 TRP HZ3 H 1 6.9340 . . 1 . . . . . . . . 4452 1 491 . 1 1 77 77 TRP HH2 H 1 6.3200 . . 1 . . . . . . . . 4452 1 492 . 1 1 78 78 SER N N 15 123.0850 . . 1 . . . . . . . . 4452 1 493 . 1 1 78 78 SER H H 1 9.6720 . . 1 . . . . . . . . 4452 1 494 . 1 1 78 78 SER HA H 1 4.4010 . . 1 . . . . . . . . 4452 1 495 . 1 1 79 79 ASP N N 15 118.9810 . . 1 . . . . . . . . 4452 1 496 . 1 1 79 79 ASP H H 1 7.9880 . . 1 . . . . . . . . 4452 1 497 . 1 1 79 79 ASP HA H 1 3.4900 . . 1 . . . . . . . . 4452 1 498 . 1 1 79 79 ASP HB2 H 1 3.1660 . . 1 . . . . . . . . 4452 1 499 . 1 1 79 79 ASP HB3 H 1 3.1660 . . 1 . . . . . . . . 4452 1 500 . 1 1 80 80 GLY N N 15 107.6780 . . 1 . . . . . . . . 4452 1 501 . 1 1 80 80 GLY H H 1 8.1920 . . 1 . . . . . . . . 4452 1 502 . 1 1 80 80 GLY HA3 H 1 4.1820 . . 2 . . . . . . . . 4452 1 503 . 1 1 80 80 GLY HA2 H 1 4.0760 . . 2 . . . . . . . . 4452 1 504 . 1 1 81 81 THR N N 15 113.8440 . . 1 . . . . . . . . 4452 1 505 . 1 1 81 81 THR H H 1 8.1560 . . 1 . . . . . . . . 4452 1 506 . 1 1 81 81 THR HA H 1 4.6010 . . 1 . . . . . . . . 4452 1 507 . 1 1 81 81 THR HB H 1 4.6870 . . 1 . . . . . . . . 4452 1 508 . 1 1 81 81 THR HG21 H 1 1.0900 . . 1 . . . . . . . . 4452 1 509 . 1 1 81 81 THR HG22 H 1 1.0900 . . 1 . . . . . . . . 4452 1 510 . 1 1 81 81 THR HG23 H 1 1.0900 . . 1 . . . . . . . . 4452 1 511 . 1 1 83 83 MET N N 15 124.1330 . . 1 . . . . . . . . 4452 1 512 . 1 1 83 83 MET H H 1 8.8690 . . 1 . . . . . . . . 4452 1 513 . 1 1 83 83 MET HA H 1 5.5210 . . 1 . . . . . . . . 4452 1 514 . 1 1 83 83 MET HB3 H 1 2.3630 . . 2 . . . . . . . . 4452 1 515 . 1 1 83 83 MET HB2 H 1 1.8370 . . 2 . . . . . . . . 4452 1 516 . 1 1 83 83 MET HG3 H 1 2.6110 . . 2 . . . . . . . . 4452 1 517 . 1 1 83 83 MET HG2 H 1 2.4790 . . 2 . . . . . . . . 4452 1 518 . 1 1 84 84 ASN N N 15 122.0370 . . 1 . . . . . . . . 4452 1 519 . 1 1 84 84 ASN H H 1 9.0690 . . 1 . . . . . . . . 4452 1 520 . 1 1 84 84 ASN HA H 1 4.8580 . . 1 . . . . . . . . 4452 1 521 . 1 1 84 84 ASN HB3 H 1 3.2730 . . 2 . . . . . . . . 4452 1 522 . 1 1 84 84 ASN HB2 H 1 2.8570 . . 2 . . . . . . . . 4452 1 523 . 1 1 84 84 ASN ND2 N 15 115.1260 . . 1 . . . . . . . . 4452 1 524 . 1 1 84 84 ASN HD21 H 1 8.0070 . . 2 . . . . . . . . 4452 1 525 . 1 1 84 84 ASN HD22 H 1 7.5760 . . 2 . . . . . . . . 4452 1 526 . 1 1 85 85 PHE N N 15 124.1330 . . 1 . . . . . . . . 4452 1 527 . 1 1 85 85 PHE H H 1 8.8750 . . 1 . . . . . . . . 4452 1 528 . 1 1 85 85 PHE HA H 1 4.6590 . . 1 . . . . . . . . 4452 1 529 . 1 1 85 85 PHE HB3 H 1 3.0620 . . 2 . . . . . . . . 4452 1 530 . 1 1 85 85 PHE HB2 H 1 2.9040 . . 2 . . . . . . . . 4452 1 531 . 1 1 85 85 PHE HE1 H 1 6.8380 . . 1 . . . . . . . . 4452 1 532 . 1 1 85 85 PHE HE2 H 1 6.8380 . . 1 . . . . . . . . 4452 1 533 . 1 1 86 86 ARG N N 15 123.0990 . . 1 . . . . . . . . 4452 1 534 . 1 1 86 86 ARG H H 1 7.3070 . . 1 . . . . . . . . 4452 1 535 . 1 1 86 86 ARG HA H 1 4.2290 . . 1 . . . . . . . . 4452 1 536 . 1 1 86 86 ARG HB3 H 1 1.5080 . . 2 . . . . . . . . 4452 1 537 . 1 1 86 86 ARG HB2 H 1 1.3400 . . 2 . . . . . . . . 4452 1 538 . 1 1 86 86 ARG HG2 H 1 1.6320 . . 1 . . . . . . . . 4452 1 539 . 1 1 86 86 ARG HG3 H 1 1.6320 . . 1 . . . . . . . . 4452 1 540 . 1 1 86 86 ARG HD2 H 1 3.2200 . . 1 . . . . . . . . 4452 1 541 . 1 1 86 86 ARG HD3 H 1 3.2200 . . 1 . . . . . . . . 4452 1 542 . 1 1 87 87 SER N N 15 112.0920 . . 1 . . . . . . . . 4452 1 543 . 1 1 87 87 SER H H 1 2.9640 . . 1 . . . . . . . . 4452 1 544 . 1 1 87 87 SER HA H 1 3.6890 . . 1 . . . . . . . . 4452 1 545 . 1 1 88 88 TRP N N 15 121.1570 . . 1 . . . . . . . . 4452 1 546 . 1 1 88 88 TRP H H 1 7.0270 . . 1 . . . . . . . . 4452 1 547 . 1 1 88 88 TRP HA H 1 4.5280 . . 1 . . . . . . . . 4452 1 548 . 1 1 88 88 TRP HB3 H 1 3.1710 . . 2 . . . . . . . . 4452 1 549 . 1 1 88 88 TRP HB2 H 1 2.6910 . . 2 . . . . . . . . 4452 1 550 . 1 1 88 88 TRP HD1 H 1 7.0430 . . 1 . . . . . . . . 4452 1 551 . 1 1 88 88 TRP HE1 H 1 9.9570 . . 1 . . . . . . . . 4452 1 552 . 1 1 88 88 TRP HE3 H 1 7.4790 . . 1 . . . . . . . . 4452 1 553 . 1 1 88 88 TRP HH2 H 1 5.4890 . . 1 . . . . . . . . 4452 1 554 . 1 1 89 89 CYS N N 15 122.5920 . . 1 . . . . . . . . 4452 1 555 . 1 1 89 89 CYS H H 1 10.1650 . . 1 . . . . . . . . 4452 1 556 . 1 1 89 89 CYS HB3 H 1 3.1340 . . 2 . . . . . . . . 4452 1 557 . 1 1 89 89 CYS HB2 H 1 2.4620 . . 2 . . . . . . . . 4452 1 558 . 1 1 90 90 SER N N 15 116.8500 . . 1 . . . . . . . . 4452 1 559 . 1 1 90 90 SER H H 1 8.9120 . . 1 . . . . . . . . 4452 1 560 . 1 1 90 90 SER HA H 1 4.2930 . . 1 . . . . . . . . 4452 1 561 . 1 1 91 91 THR N N 15 121.0390 . . 1 . . . . . . . . 4452 1 562 . 1 1 91 91 THR H H 1 8.3260 . . 1 . . . . . . . . 4452 1 563 . 1 1 91 91 THR HA H 1 4.4250 . . 1 . . . . . . . . 4452 1 564 . 1 1 91 91 THR HB H 1 4.5750 . . 1 . . . . . . . . 4452 1 565 . 1 1 92 92 LYS N N 15 120.6790 . . 1 . . . . . . . . 4452 1 566 . 1 1 92 92 LYS H H 1 8.1490 . . 1 . . . . . . . . 4452 1 567 . 1 1 92 92 LYS HA H 1 4.2120 . . 1 . . . . . . . . 4452 1 568 . 1 1 92 92 LYS HB3 H 1 2.3390 . . 2 . . . . . . . . 4452 1 569 . 1 1 92 92 LYS HB2 H 1 1.7820 . . 2 . . . . . . . . 4452 1 570 . 1 1 94 94 ASP N N 15 118.9060 . . 1 . . . . . . . . 4452 1 571 . 1 1 94 94 ASP H H 1 7.8740 . . 1 . . . . . . . . 4452 1 572 . 1 1 94 94 ASP HA H 1 4.6850 . . 1 . . . . . . . . 4452 1 573 . 1 1 94 94 ASP HB3 H 1 2.6280 . . 2 . . . . . . . . 4452 1 574 . 1 1 94 94 ASP HB2 H 1 2.5050 . . 2 . . . . . . . . 4452 1 575 . 1 1 95 95 ASP N N 15 119.4950 . . 1 . . . . . . . . 4452 1 576 . 1 1 95 95 ASP H H 1 8.2100 . . 1 . . . . . . . . 4452 1 577 . 1 1 95 95 ASP HA H 1 4.8490 . . 1 . . . . . . . . 4452 1 578 . 1 1 95 95 ASP HB3 H 1 2.9450 . . 2 . . . . . . . . 4452 1 579 . 1 1 95 95 ASP HB2 H 1 2.7190 . . 2 . . . . . . . . 4452 1 580 . 1 1 96 96 VAL HA H 1 4.2480 . . 1 . . . . . . . . 4452 1 581 . 1 1 96 96 VAL HB H 1 2.0680 . . 1 . . . . . . . . 4452 1 582 . 1 1 97 97 LEU N N 15 128.7530 . . 1 . . . . . . . . 4452 1 583 . 1 1 97 97 LEU H H 1 8.6270 . . 1 . . . . . . . . 4452 1 584 . 1 1 97 97 LEU HA H 1 3.8330 . . 1 . . . . . . . . 4452 1 585 . 1 1 97 97 LEU HB3 H 1 1.5970 . . 2 . . . . . . . . 4452 1 586 . 1 1 97 97 LEU HB2 H 1 1.5070 . . 2 . . . . . . . . 4452 1 587 . 1 1 97 97 LEU HG H 1 1.2310 . . 1 . . . . . . . . 4452 1 588 . 1 1 97 97 LEU HD11 H 1 0.9250 . . 2 . . . . . . . . 4452 1 589 . 1 1 97 97 LEU HD12 H 1 0.9250 . . 2 . . . . . . . . 4452 1 590 . 1 1 97 97 LEU HD13 H 1 0.9250 . . 2 . . . . . . . . 4452 1 591 . 1 1 97 97 LEU HD21 H 1 0.8350 . . 2 . . . . . . . . 4452 1 592 . 1 1 97 97 LEU HD22 H 1 0.8350 . . 2 . . . . . . . . 4452 1 593 . 1 1 97 97 LEU HD23 H 1 0.8350 . . 2 . . . . . . . . 4452 1 594 . 1 1 98 98 ALA N N 15 116.4230 . . 1 . . . . . . . . 4452 1 595 . 1 1 98 98 ALA H H 1 7.6950 . . 1 . . . . . . . . 4452 1 596 . 1 1 98 98 ALA HA H 1 4.1550 . . 1 . . . . . . . . 4452 1 597 . 1 1 98 98 ALA HB1 H 1 1.3990 . . 1 . . . . . . . . 4452 1 598 . 1 1 98 98 ALA HB2 H 1 1.3990 . . 1 . . . . . . . . 4452 1 599 . 1 1 98 98 ALA HB3 H 1 1.3990 . . 1 . . . . . . . . 4452 1 600 . 1 1 99 99 ALA N N 15 124.1630 . . 1 . . . . . . . . 4452 1 601 . 1 1 99 99 ALA H H 1 7.6140 . . 1 . . . . . . . . 4452 1 602 . 1 1 99 99 ALA HA H 1 4.4760 . . 1 . . . . . . . . 4452 1 603 . 1 1 99 99 ALA HB1 H 1 1.1660 . . 1 . . . . . . . . 4452 1 604 . 1 1 99 99 ALA HB2 H 1 1.1660 . . 1 . . . . . . . . 4452 1 605 . 1 1 99 99 ALA HB3 H 1 1.1660 . . 1 . . . . . . . . 4452 1 606 . 1 1 100 100 CYS N N 15 112.8070 . . 1 . . . . . . . . 4452 1 607 . 1 1 100 100 CYS H H 1 7.6640 . . 1 . . . . . . . . 4452 1 608 . 1 1 100 100 CYS HA H 1 5.2660 . . 1 . . . . . . . . 4452 1 609 . 1 1 100 100 CYS HB3 H 1 2.7770 . . 2 . . . . . . . . 4452 1 610 . 1 1 100 100 CYS HB2 H 1 3.1180 . . 2 . . . . . . . . 4452 1 611 . 1 1 101 101 CYS N N 15 118.4910 . . 1 . . . . . . . . 4452 1 612 . 1 1 101 101 CYS H H 1 8.3460 . . 1 . . . . . . . . 4452 1 613 . 1 1 101 101 CYS HA H 1 4.8350 . . 1 . . . . . . . . 4452 1 614 . 1 1 101 101 CYS HB3 H 1 2.7760 . . 2 . . . . . . . . 4452 1 615 . 1 1 101 101 CYS HB2 H 1 2.3620 . . 2 . . . . . . . . 4452 1 616 . 1 1 102 102 MET N N 15 124.1300 . . 1 . . . . . . . . 4452 1 617 . 1 1 102 102 MET H H 1 8.3030 . . 1 . . . . . . . . 4452 1 618 . 1 1 102 102 MET HA H 1 4.8510 . . 1 . . . . . . . . 4452 1 619 . 1 1 102 102 MET HG3 H 1 2.7580 . . 2 . . . . . . . . 4452 1 620 . 1 1 102 102 MET HG2 H 1 2.6210 . . 2 . . . . . . . . 4452 1 621 . 1 1 102 102 MET HB3 H 1 2.1460 . . 2 . . . . . . . . 4452 1 622 . 1 1 102 102 MET HB2 H 1 2.0250 . . 2 . . . . . . . . 4452 1 623 . 1 1 103 103 GLN N N 15 121.5780 . . 1 . . . . . . . . 4452 1 624 . 1 1 103 103 GLN H H 1 8.9040 . . 1 . . . . . . . . 4452 1 625 . 1 1 103 103 GLN HA H 1 5.5630 . . 1 . . . . . . . . 4452 1 626 . 1 1 103 103 GLN HB2 H 1 1.6040 . . 2 . . . . . . . . 4452 1 627 . 1 1 103 103 GLN HB3 H 1 1.8740 . . 2 . . . . . . . . 4452 1 628 . 1 1 104 104 MET N N 15 120.0550 . . 1 . . . . . . . . 4452 1 629 . 1 1 104 104 MET H H 1 8.6630 . . 1 . . . . . . . . 4452 1 630 . 1 1 104 104 MET HA H 1 4.4220 . . 1 . . . . . . . . 4452 1 631 . 1 1 104 104 MET HB3 H 1 1.9140 . . 2 . . . . . . . . 4452 1 632 . 1 1 104 104 MET HB2 H 1 1.8500 . . 2 . . . . . . . . 4452 1 633 . 1 1 104 104 MET HG3 H 1 2.4460 . . 2 . . . . . . . . 4452 1 634 . 1 1 104 104 MET HG2 H 1 2.8410 . . 2 . . . . . . . . 4452 1 635 . 1 1 105 105 THR N N 15 111.3200 . . 1 . . . . . . . . 4452 1 636 . 1 1 105 105 THR H H 1 7.6670 . . 1 . . . . . . . . 4452 1 637 . 1 1 105 105 THR HA H 1 4.2860 . . 1 . . . . . . . . 4452 1 638 . 1 1 105 105 THR HB H 1 4.5690 . . 1 . . . . . . . . 4452 1 639 . 1 1 105 105 THR HG21 H 1 1.5810 . . 1 . . . . . . . . 4452 1 640 . 1 1 105 105 THR HG22 H 1 1.5810 . . 1 . . . . . . . . 4452 1 641 . 1 1 105 105 THR HG23 H 1 1.5810 . . 1 . . . . . . . . 4452 1 642 . 1 1 106 106 ALA N N 15 118.4270 . . 1 . . . . . . . . 4452 1 643 . 1 1 106 106 ALA H H 1 8.3310 . . 1 . . . . . . . . 4452 1 644 . 1 1 106 106 ALA HA H 1 4.5450 . . 1 . . . . . . . . 4452 1 645 . 1 1 106 106 ALA HB1 H 1 1.3480 . . 1 . . . . . . . . 4452 1 646 . 1 1 106 106 ALA HB2 H 1 1.3480 . . 1 . . . . . . . . 4452 1 647 . 1 1 106 106 ALA HB3 H 1 1.3480 . . 1 . . . . . . . . 4452 1 648 . 1 1 107 107 ALA N N 15 120.0090 . . 1 . . . . . . . . 4452 1 649 . 1 1 107 107 ALA H H 1 7.0930 . . 1 . . . . . . . . 4452 1 650 . 1 1 107 107 ALA HA H 1 4.3530 . . 1 . . . . . . . . 4452 1 651 . 1 1 107 107 ALA HB1 H 1 1.6260 . . 1 . . . . . . . . 4452 1 652 . 1 1 107 107 ALA HB2 H 1 1.6260 . . 1 . . . . . . . . 4452 1 653 . 1 1 107 107 ALA HB3 H 1 1.6260 . . 1 . . . . . . . . 4452 1 654 . 1 1 108 108 ALA N N 15 124.5500 . . 1 . . . . . . . . 4452 1 655 . 1 1 108 108 ALA H H 1 8.8460 . . 1 . . . . . . . . 4452 1 656 . 1 1 108 108 ALA HA H 1 4.7040 . . 1 . . . . . . . . 4452 1 657 . 1 1 108 108 ALA HB1 H 1 1.4430 . . 1 . . . . . . . . 4452 1 658 . 1 1 108 108 ALA HB2 H 1 1.4430 . . 1 . . . . . . . . 4452 1 659 . 1 1 108 108 ALA HB3 H 1 1.4430 . . 1 . . . . . . . . 4452 1 660 . 1 1 109 109 ASP N N 15 112.8200 . . 1 . . . . . . . . 4452 1 661 . 1 1 109 109 ASP H H 1 7.9250 . . 1 . . . . . . . . 4452 1 662 . 1 1 109 109 ASP HA H 1 4.5860 . . 1 . . . . . . . . 4452 1 663 . 1 1 109 109 ASP HB3 H 1 2.9560 . . 2 . . . . . . . . 4452 1 664 . 1 1 109 109 ASP HB2 H 1 2.4940 . . 2 . . . . . . . . 4452 1 665 . 1 1 110 110 GLN N N 15 115.4000 . . 1 . . . . . . . . 4452 1 666 . 1 1 110 110 GLN H H 1 8.2510 . . 1 . . . . . . . . 4452 1 667 . 1 1 110 110 GLN HA H 1 4.0650 . . 1 . . . . . . . . 4452 1 668 . 1 1 110 110 GLN HB2 H 1 1.8990 . . 1 . . . . . . . . 4452 1 669 . 1 1 110 110 GLN HB3 H 1 1.8990 . . 1 . . . . . . . . 4452 1 670 . 1 1 110 110 GLN HG2 H 1 2.3360 . . 1 . . . . . . . . 4452 1 671 . 1 1 110 110 GLN HG3 H 1 2.3360 . . 1 . . . . . . . . 4452 1 672 . 1 1 111 111 CYS N N 15 109.7360 . . 1 . . . . . . . . 4452 1 673 . 1 1 111 111 CYS H H 1 6.7890 . . 1 . . . . . . . . 4452 1 674 . 1 1 111 111 CYS HA H 1 4.3450 . . 1 . . . . . . . . 4452 1 675 . 1 1 111 111 CYS HB3 H 1 3.2150 . . 2 . . . . . . . . 4452 1 676 . 1 1 111 111 CYS HB2 H 1 3.1390 . . 2 . . . . . . . . 4452 1 677 . 1 1 112 112 TRP N N 15 121.5550 . . 1 . . . . . . . . 4452 1 678 . 1 1 112 112 TRP H H 1 8.7990 . . 1 . . . . . . . . 4452 1 679 . 1 1 112 112 TRP HA H 1 5.9060 . . 1 . . . . . . . . 4452 1 680 . 1 1 112 112 TRP HB3 H 1 2.5190 . . 2 . . . . . . . . 4452 1 681 . 1 1 112 112 TRP HB2 H 1 2.4390 . . 2 . . . . . . . . 4452 1 682 . 1 1 112 112 TRP HD1 H 1 7.4790 . . 1 . . . . . . . . 4452 1 683 . 1 1 112 112 TRP HE1 H 1 10.5980 . . 1 . . . . . . . . 4452 1 684 . 1 1 112 112 TRP HE3 H 1 7.4820 . . 1 . . . . . . . . 4452 1 685 . 1 1 112 112 TRP HZ2 H 1 7.8880 . . 1 . . . . . . . . 4452 1 686 . 1 1 112 112 TRP HZ3 H 1 5.0620 . . 1 . . . . . . . . 4452 1 687 . 1 1 112 112 TRP HH2 H 1 6.3770 . . 1 . . . . . . . . 4452 1 688 . 1 1 113 113 ASP N N 15 119.5050 . . 1 . . . . . . . . 4452 1 689 . 1 1 113 113 ASP H H 1 9.0080 . . 1 . . . . . . . . 4452 1 690 . 1 1 113 113 ASP HA H 1 5.1730 . . 1 . . . . . . . . 4452 1 691 . 1 1 113 113 ASP HB3 H 1 2.6300 . . 2 . . . . . . . . 4452 1 692 . 1 1 113 113 ASP HB2 H 1 2.4270 . . 2 . . . . . . . . 4452 1 693 . 1 1 114 114 ASP H H 1 10.6580 . . 1 . . . . . . . . 4452 1 694 . 1 1 114 114 ASP HA H 1 5.5350 . . 1 . . . . . . . . 4452 1 695 . 1 1 114 114 ASP HB3 H 1 3.6220 . . 2 . . . . . . . . 4452 1 696 . 1 1 114 114 ASP HB2 H 1 3.2080 . . 2 . . . . . . . . 4452 1 697 . 1 1 115 115 LEU H H 1 10.1180 . . 1 . . . . . . . . 4452 1 698 . 1 1 115 115 LEU HA H 1 5.0780 . . 1 . . . . . . . . 4452 1 699 . 1 1 115 115 LEU HB3 H 1 2.1100 . . 2 . . . . . . . . 4452 1 700 . 1 1 115 115 LEU HB2 H 1 1.5720 . . 2 . . . . . . . . 4452 1 701 . 1 1 115 115 LEU HG H 1 1.8360 . . 1 . . . . . . . . 4452 1 702 . 1 1 115 115 LEU HD11 H 1 0.9860 . . 2 . . . . . . . . 4452 1 703 . 1 1 115 115 LEU HD12 H 1 0.9860 . . 2 . . . . . . . . 4452 1 704 . 1 1 115 115 LEU HD13 H 1 0.9860 . . 2 . . . . . . . . 4452 1 705 . 1 1 115 115 LEU HD21 H 1 0.7630 . . 2 . . . . . . . . 4452 1 706 . 1 1 115 115 LEU HD22 H 1 0.7630 . . 2 . . . . . . . . 4452 1 707 . 1 1 115 115 LEU HD23 H 1 0.7630 . . 2 . . . . . . . . 4452 1 708 . 1 1 117 117 CYS N N 15 125.2960 . . 1 . . . . . . . . 4452 1 709 . 1 1 117 117 CYS H H 1 8.8600 . . 1 . . . . . . . . 4452 1 710 . 1 1 117 117 CYS HA H 1 4.8910 . . 1 . . . . . . . . 4452 1 711 . 1 1 119 119 ALA N N 15 121.5440 . . 1 . . . . . . . . 4452 1 712 . 1 1 119 119 ALA H H 1 8.1300 . . 1 . . . . . . . . 4452 1 713 . 1 1 119 119 ALA HA H 1 4.3200 . . 1 . . . . . . . . 4452 1 714 . 1 1 119 119 ALA HB1 H 1 1.7170 . . 1 . . . . . . . . 4452 1 715 . 1 1 119 119 ALA HB2 H 1 1.7170 . . 1 . . . . . . . . 4452 1 716 . 1 1 119 119 ALA HB3 H 1 1.7170 . . 1 . . . . . . . . 4452 1 717 . 1 1 120 120 SER N N 15 114.8610 . . 1 . . . . . . . . 4452 1 718 . 1 1 120 120 SER H H 1 7.8850 . . 1 . . . . . . . . 4452 1 719 . 1 1 120 120 SER HA H 1 4.3000 . . 1 . . . . . . . . 4452 1 720 . 1 1 120 120 SER HB3 H 1 3.5570 . . 2 . . . . . . . . 4452 1 721 . 1 1 120 120 SER HB2 H 1 3.4350 . . 2 . . . . . . . . 4452 1 722 . 1 1 121 121 HIS N N 15 122.0700 . . 1 . . . . . . . . 4452 1 723 . 1 1 121 121 HIS H H 1 8.9360 . . 1 . . . . . . . . 4452 1 724 . 1 1 121 121 HIS HA H 1 4.9300 . . 1 . . . . . . . . 4452 1 725 . 1 1 121 121 HIS HB3 H 1 2.9040 . . 2 . . . . . . . . 4452 1 726 . 1 1 121 121 HIS HB2 H 1 1.6850 . . 2 . . . . . . . . 4452 1 727 . 1 1 122 122 LYS N N 15 123.6290 . . 1 . . . . . . . . 4452 1 728 . 1 1 122 122 LYS H H 1 8.7060 . . 1 . . . . . . . . 4452 1 729 . 1 1 122 122 LYS HA H 1 4.2810 . . 1 . . . . . . . . 4452 1 730 . 1 1 122 122 LYS HB3 H 1 2.5200 . . 2 . . . . . . . . 4452 1 731 . 1 1 122 122 LYS HB2 H 1 2.0490 . . 2 . . . . . . . . 4452 1 732 . 1 1 122 122 LYS HG3 H 1 1.6520 . . 2 . . . . . . . . 4452 1 733 . 1 1 122 122 LYS HG2 H 1 1.5230 . . 2 . . . . . . . . 4452 1 734 . 1 1 122 122 LYS HD2 H 1 1.9350 . . 1 . . . . . . . . 4452 1 735 . 1 1 122 122 LYS HD3 H 1 1.9350 . . 1 . . . . . . . . 4452 1 736 . 1 1 123 123 SER N N 15 109.7390 . . 1 . . . . . . . . 4452 1 737 . 1 1 123 123 SER H H 1 8.7290 . . 1 . . . . . . . . 4452 1 738 . 1 1 123 123 SER HA H 1 5.3890 . . 1 . . . . . . . . 4452 1 739 . 1 1 123 123 SER HB3 H 1 3.8480 . . 2 . . . . . . . . 4452 1 740 . 1 1 123 123 SER HB2 H 1 3.7400 . . 2 . . . . . . . . 4452 1 741 . 1 1 124 124 VAL N N 15 114.6310 . . 1 . . . . . . . . 4452 1 742 . 1 1 124 124 VAL H H 1 7.1990 . . 1 . . . . . . . . 4452 1 743 . 1 1 124 124 VAL HA H 1 5.3910 . . 1 . . . . . . . . 4452 1 744 . 1 1 124 124 VAL HB H 1 1.8420 . . 1 . . . . . . . . 4452 1 745 . 1 1 124 124 VAL HG11 H 1 0.8240 . . 1 . . . . . . . . 4452 1 746 . 1 1 124 124 VAL HG12 H 1 0.8240 . . 1 . . . . . . . . 4452 1 747 . 1 1 124 124 VAL HG13 H 1 0.8240 . . 1 . . . . . . . . 4452 1 748 . 1 1 124 124 VAL HG21 H 1 0.8240 . . 1 . . . . . . . . 4452 1 749 . 1 1 124 124 VAL HG22 H 1 0.8240 . . 1 . . . . . . . . 4452 1 750 . 1 1 124 124 VAL HG23 H 1 0.8240 . . 1 . . . . . . . . 4452 1 751 . 1 1 125 125 CYS N N 15 123.1000 . . 1 . . . . . . . . 4452 1 752 . 1 1 125 125 CYS H H 1 9.5990 . . 1 . . . . . . . . 4452 1 753 . 1 1 125 125 CYS HA H 1 5.6410 . . 1 . . . . . . . . 4452 1 754 . 1 1 125 125 CYS HB3 H 1 3.0930 . . 2 . . . . . . . . 4452 1 755 . 1 1 125 125 CYS HB2 H 1 2.4270 . . 2 . . . . . . . . 4452 1 756 . 1 1 126 126 ALA N N 15 120.4420 . . 1 . . . . . . . . 4452 1 757 . 1 1 126 126 ALA H H 1 9.5130 . . 1 . . . . . . . . 4452 1 758 . 1 1 126 126 ALA HA H 1 6.0890 . . 1 . . . . . . . . 4452 1 759 . 1 1 126 126 ALA HB1 H 1 1.5110 . . 1 . . . . . . . . 4452 1 760 . 1 1 126 126 ALA HB2 H 1 1.5110 . . 1 . . . . . . . . 4452 1 761 . 1 1 126 126 ALA HB3 H 1 1.5110 . . 1 . . . . . . . . 4452 1 762 . 1 1 127 127 MET N N 15 120.4920 . . 1 . . . . . . . . 4452 1 763 . 1 1 127 127 MET H H 1 9.1160 . . 1 . . . . . . . . 4452 1 764 . 1 1 127 127 MET HA H 1 4.8210 . . 1 . . . . . . . . 4452 1 765 . 1 1 127 127 MET HB3 H 1 1.7110 . . 2 . . . . . . . . 4452 1 766 . 1 1 127 127 MET HB2 H 1 1.5080 . . 2 . . . . . . . . 4452 1 767 . 1 1 128 128 THR N N 15 116.9320 . . 1 . . . . . . . . 4452 1 768 . 1 1 128 128 THR H H 1 8.4480 . . 1 . . . . . . . . 4452 1 769 . 1 1 128 128 THR HA H 1 4.4990 . . 1 . . . . . . . . 4452 1 770 . 1 1 128 128 THR HB H 1 4.0170 . . 1 . . . . . . . . 4452 1 771 . 1 1 128 128 THR HG21 H 1 1.1090 . . 1 . . . . . . . . 4452 1 772 . 1 1 128 128 THR HG22 H 1 1.1090 . . 1 . . . . . . . . 4452 1 773 . 1 1 128 128 THR HG23 H 1 1.1090 . . 1 . . . . . . . . 4452 1 774 . 1 1 129 129 PHE N N 15 123.0980 . . 1 . . . . . . . . 4452 1 775 . 1 1 129 129 PHE H H 1 8.6460 . . 1 . . . . . . . . 4452 1 776 . 1 1 129 129 PHE HA H 1 4.4930 . . 1 . . . . . . . . 4452 1 777 . 1 1 129 129 PHE HB3 H 1 2.9820 . . 2 . . . . . . . . 4452 1 778 . 1 1 129 129 PHE HB2 H 1 2.7330 . . 2 . . . . . . . . 4452 1 779 . 1 1 129 129 PHE HD1 H 1 7.2390 . . 1 . . . . . . . . 4452 1 780 . 1 1 129 129 PHE HD2 H 1 7.2390 . . 1 . . . . . . . . 4452 1 781 . 1 1 129 129 PHE HE1 H 1 7.1130 . . 3 . . . . . . . . 4452 1 782 . 1 1 129 129 PHE HE2 H 1 7.0060 . . 3 . . . . . . . . 4452 1 stop_ save_