data_4214 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4214 _Entry.Title ; N-terminal Domain of Tissue Inhibitor of Metalloproteinase-2 (N-TIMP-2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-05-27 _Entry.Accession_date 1998-11-10 _Entry.Last_release_date 2000-06-17 _Entry.Original_release_date 2000-06-17 _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 F. Muskett . W. . 4214 2 T. Frenkiel . A. . 4214 3 J. Feeney . . . 4214 4 R. Freedman . B. . 4214 5 M. Carr . D. . 4214 6 R. Williamson . A. . 4214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4214 coupling_constants 1 4214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 372 4214 '15N chemical shifts' 128 4214 '1H chemical shifts' 828 4214 'coupling constants' 164 4214 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-06-17 1998-05-27 original author . 4214 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4214 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98371010 _Citation.DOI . _Citation.PubMed_ID 9705310 _Citation.Full_citation . _Citation.Title ; High resolution structure of the N-terminal domain of tissue inhibitor of metalloproteinases-2 and characterization of its interaction site with matrix metalloproteinase-3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 273 _Citation.Journal_issue 34 _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 21736 _Citation.Page_last 21743 _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 F. Muskett . W. . 4214 1 2 T. Frenkiel . A. . 4214 1 3 J. Feeney . . . 4214 1 4 R. Freedman . B. . 4214 1 5 M. Carr . D. . 4214 1 6 R. Williamson . A. . 4214 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Matrix Metalloproteinase Inhibitor' 4214 1 'MMP Inhibitor' 4214 1 OB-fold 4214 1 TIMP 4214 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4214 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation 'Delaglio,F. et al (1995) J. Biomol NMR 6, 277-293' _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; 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 F Delaglio F. . . 4214 2 2 S Grzesiek S. . . 4214 2 3 'G W' Vuister G. W. . 4214 2 4 G Zhu G. . . 4214 2 5 J Pfeifer J. . . 4214 2 6 A Bax A. . . 4214 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4214 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Bartels, C. et al., (1995) J. Biomol NMR 6, 1-10' _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_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4214 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation 'Guntert, P. et al., (1997) J. Mol. Biol. 273, 283-298' _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; 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 P. Guntert P. . . 4214 4 2 C. Mumenthaler C. . . 4214 4 3 K. Wuthrich K. . . 4214 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_N-TIMP-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_N-TIMP-2 _Assembly.Entry_ID 4214 _Assembly.ID 1 _Assembly.Name 'Tissue Inhibitor of Metalloproteinases-2 (TIMP-2)' _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 disulfide 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 4214 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 'N-TIMP-2 monomer' 1 $N-TIMP-2 . . . native . . . . . 4214 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 1 1 SG . 1 . 1 CYS 72 72 SG . . . . . . . . . . 4214 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 102 102 SG . . . . . . . . . . 4214 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 126 126 SG . . . . . . . . . . 4214 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 1BR9 . 'Human Tissue Inhibitor Of Metalloproteinase-2' . . . . 4214 1 yes PDB 2TMP . 'N-Terminal Domain Of Tissue Inhibitor Of Metalloproteinase-2 (N-Timp-2), Nmr, 49 Structures' . . . . 4214 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID N-TIMP-2 abbreviation 4214 1 'Tissue Inhibitor of Metalloproteinases-2 (TIMP-2)' system 4214 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'matrix metalloproteinase (MMP) inhibitor' 4214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-TIMP-2 _Entity.Sf_category entity _Entity.Sf_framecode N-TIMP-2 _Entity.Entry_ID 4214 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'tissue inhibitor of metalloproteinases-2 (TIMP-2)' _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 ; CSCSPVHPQQAFCNADVVIR TKAVSEKEVDSGNDIYGNPI KRIQYEIKQIKMFKGPEKDI EFIYTAPSSAVCGVSLDVGG KKEYLIAGKAEGDGKMHITL CDFIVPWDTLSTTQKKSLNH RYQMGCE ; _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 127 _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 14084 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Recombinant material refolded from E.coli inclusion bodies' _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 1BR9 . "Human Tissue Inhibitor Of Metalloproteinase-2" . . . . . 100.00 194 99.21 99.21 3.64e-86 . . . . 4214 1 2 no PDB 1GXD . "Prommp-2TIMP-2 Complex" . . . . . 100.00 194 99.21 99.21 3.64e-86 . . . . 4214 1 3 no PDB 2TMP . "N-Terminal Domain Of Tissue Inhibitor Of Metalloproteinase- 2 (N-Timp-2), Nmr, 49 Structures" . . . . . 99.21 127 100.00 100.00 1.16e-87 . . . . 4214 1 4 no PDB 4ILW . "Complex Of Matrix Metalloproteinase-10 Catalytic Domain (mmp-10cd) With Tissue Inhibitor Of Metalloproteinases-2 (timp-2)" . . . . . 100.00 194 99.21 99.21 3.64e-86 . . . . 4214 1 5 no DBJ BAG57573 . "unnamed protein product [Homo sapiens]" . . . . . 59.84 143 100.00 100.00 8.19e-47 . . . . 4214 1 6 no EMBL CAA38400 . "Tissue inhibitor of metalloproteinases, Type-2 [Homo sapiens]" . . . . . 97.64 185 98.39 98.39 8.01e-83 . . . . 4214 1 7 no EMBL CAA44491 . "Tissue inhibitor of metalloproteinases, Type 2 [Mus musculus]" . . . . . 100.00 220 97.64 98.43 3.48e-85 . . . . 4214 1 8 no EMBL CAA53528 . "tissue inhibitor of metaro proteinase [Cricetulus longicaudatus]" . . . . . 100.00 196 98.43 99.21 1.25e-85 . . . . 4214 1 9 no EMBL CAC35060 . "tissue inhibitor of metalloproteinase type 2 [Rattus norvegicus]" . . . . . 100.00 220 97.64 98.43 3.92e-85 . . . . 4214 1 10 no GB AAA40445 . "tissue inhibitor of metalloproteinases [Mus musculus domesticus]" . . . . . 100.00 220 97.64 98.43 3.48e-85 . . . . 4214 1 11 no GB AAA40446 . "TIMP-2 [Mus musculus]" . . . . . 100.00 220 97.64 98.43 4.99e-85 . . . . 4214 1 12 no GB AAA59581 . "metalloproteinase inhibitor precursor [Homo sapiens]" . . . . . 100.00 220 99.21 99.21 1.67e-86 . . . . 4214 1 13 no GB AAA61186 . "metalloproteinase-2 inhibitor precursor [Homo sapiens]" . . . . . 100.00 220 99.21 99.21 1.67e-86 . . . . 4214 1 14 no GB AAA84581 . "matrix metalloproteinase inhibitor [Rattus norvegicus]" . . . . . 100.00 220 97.64 98.43 3.92e-85 . . . . 4214 1 15 no PIR I53415 . "tissue inhibitor of metalloproteinase type 2 - rat" . . . . . 100.00 220 97.64 98.43 3.92e-85 . . . . 4214 1 16 no REF NP_001166495 . "metalloproteinase inhibitor 2 precursor [Cavia porcellus]" . . . . . 100.00 220 99.21 99.21 2.78e-86 . . . . 4214 1 17 no REF NP_003246 . "metalloproteinase inhibitor 2 precursor [Homo sapiens]" . . . . . 100.00 220 99.21 99.21 1.67e-86 . . . . 4214 1 18 no REF NP_035724 . "metalloproteinase inhibitor 2 precursor [Mus musculus]" . . . . . 100.00 220 97.64 98.43 3.92e-85 . . . . 4214 1 19 no REF NP_068824 . "metalloproteinase inhibitor 2 precursor [Rattus norvegicus]" . . . . . 100.00 220 97.64 98.43 3.92e-85 . . . . 4214 1 20 no REF XP_001146829 . "PREDICTED: metalloproteinase inhibitor 2 [Pan troglodytes]" . . . . . 100.00 220 99.21 99.21 2.52e-86 . . . . 4214 1 21 no SP P16035 . "RecName: Full=Metalloproteinase inhibitor 2; AltName: Full=CSC-21K; AltName: Full=Tissue inhibitor of metalloproteinases 2; Sho" . . . . . 100.00 220 99.21 99.21 1.67e-86 . . . . 4214 1 22 no SP P25785 . "RecName: Full=Metalloproteinase inhibitor 2; AltName: Full=Tissue inhibitor of metalloproteinases 2; Short=TIMP-2; Flags: Precu" . . . . . 100.00 220 97.64 98.43 3.48e-85 . . . . 4214 1 23 no SP P30121 . "RecName: Full=Metalloproteinase inhibitor 2; AltName: Full=Tissue inhibitor of metalloproteinases 2; Short=TIMP-2; Flags: Precu" . . . . . 100.00 220 97.64 98.43 3.92e-85 . . . . 4214 1 24 no SP Q60453 . "RecName: Full=Metalloproteinase inhibitor 2; AltName: Full=Tissue inhibitor of metalloproteinases 2; Short=TIMP-2; Flags: Precu" . . . . . 100.00 196 98.43 99.21 1.25e-85 . . . . 4214 1 25 no SP Q9WUC6 . "RecName: Full=Metalloproteinase inhibitor 2; AltName: Full=Tissue inhibitor of metalloproteinases 2; Short=TIMP-2; Flags: Precu" . . . . . 100.00 220 99.21 99.21 2.78e-86 . . . . 4214 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'A 21 T' variant 4214 1 N-TIMP-2 abbreviation 4214 1 'tissue inhibitor of metalloproteinases-2 (TIMP-2)' common 4214 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 . CYS . 4214 1 2 . SER . 4214 1 3 . CYS . 4214 1 4 . SER . 4214 1 5 . PRO . 4214 1 6 . VAL . 4214 1 7 . HIS . 4214 1 8 . PRO . 4214 1 9 . GLN . 4214 1 10 . GLN . 4214 1 11 . ALA . 4214 1 12 . PHE . 4214 1 13 . CYS . 4214 1 14 . ASN . 4214 1 15 . ALA . 4214 1 16 . ASP . 4214 1 17 . VAL . 4214 1 18 . VAL . 4214 1 19 . ILE . 4214 1 20 . ARG . 4214 1 21 . THR . 4214 1 22 . LYS . 4214 1 23 . ALA . 4214 1 24 . VAL . 4214 1 25 . SER . 4214 1 26 . GLU . 4214 1 27 . LYS . 4214 1 28 . GLU . 4214 1 29 . VAL . 4214 1 30 . ASP . 4214 1 31 . SER . 4214 1 32 . GLY . 4214 1 33 . ASN . 4214 1 34 . ASP . 4214 1 35 . ILE . 4214 1 36 . TYR . 4214 1 37 . GLY . 4214 1 38 . ASN . 4214 1 39 . PRO . 4214 1 40 . ILE . 4214 1 41 . LYS . 4214 1 42 . ARG . 4214 1 43 . ILE . 4214 1 44 . GLN . 4214 1 45 . TYR . 4214 1 46 . GLU . 4214 1 47 . ILE . 4214 1 48 . LYS . 4214 1 49 . GLN . 4214 1 50 . ILE . 4214 1 51 . LYS . 4214 1 52 . MET . 4214 1 53 . PHE . 4214 1 54 . LYS . 4214 1 55 . GLY . 4214 1 56 . PRO . 4214 1 57 . GLU . 4214 1 58 . LYS . 4214 1 59 . ASP . 4214 1 60 . ILE . 4214 1 61 . GLU . 4214 1 62 . PHE . 4214 1 63 . ILE . 4214 1 64 . TYR . 4214 1 65 . THR . 4214 1 66 . ALA . 4214 1 67 . PRO . 4214 1 68 . SER . 4214 1 69 . SER . 4214 1 70 . ALA . 4214 1 71 . VAL . 4214 1 72 . CYS . 4214 1 73 . GLY . 4214 1 74 . VAL . 4214 1 75 . SER . 4214 1 76 . LEU . 4214 1 77 . ASP . 4214 1 78 . VAL . 4214 1 79 . GLY . 4214 1 80 . GLY . 4214 1 81 . LYS . 4214 1 82 . LYS . 4214 1 83 . GLU . 4214 1 84 . TYR . 4214 1 85 . LEU . 4214 1 86 . ILE . 4214 1 87 . ALA . 4214 1 88 . GLY . 4214 1 89 . LYS . 4214 1 90 . ALA . 4214 1 91 . GLU . 4214 1 92 . GLY . 4214 1 93 . ASP . 4214 1 94 . GLY . 4214 1 95 . LYS . 4214 1 96 . MET . 4214 1 97 . HIS . 4214 1 98 . ILE . 4214 1 99 . THR . 4214 1 100 . LEU . 4214 1 101 . CYS . 4214 1 102 . ASP . 4214 1 103 . PHE . 4214 1 104 . ILE . 4214 1 105 . VAL . 4214 1 106 . PRO . 4214 1 107 . TRP . 4214 1 108 . ASP . 4214 1 109 . THR . 4214 1 110 . LEU . 4214 1 111 . SER . 4214 1 112 . THR . 4214 1 113 . THR . 4214 1 114 . GLN . 4214 1 115 . LYS . 4214 1 116 . LYS . 4214 1 117 . SER . 4214 1 118 . LEU . 4214 1 119 . ASN . 4214 1 120 . HIS . 4214 1 121 . ARG . 4214 1 122 . TYR . 4214 1 123 . GLN . 4214 1 124 . MET . 4214 1 125 . GLY . 4214 1 126 . CYS . 4214 1 127 . GLU . 4214 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 . CYS 1 1 4214 1 . SER 2 2 4214 1 . CYS 3 3 4214 1 . SER 4 4 4214 1 . PRO 5 5 4214 1 . VAL 6 6 4214 1 . HIS 7 7 4214 1 . PRO 8 8 4214 1 . GLN 9 9 4214 1 . GLN 10 10 4214 1 . ALA 11 11 4214 1 . PHE 12 12 4214 1 . CYS 13 13 4214 1 . ASN 14 14 4214 1 . ALA 15 15 4214 1 . ASP 16 16 4214 1 . VAL 17 17 4214 1 . VAL 18 18 4214 1 . ILE 19 19 4214 1 . ARG 20 20 4214 1 . THR 21 21 4214 1 . LYS 22 22 4214 1 . ALA 23 23 4214 1 . VAL 24 24 4214 1 . SER 25 25 4214 1 . GLU 26 26 4214 1 . LYS 27 27 4214 1 . GLU 28 28 4214 1 . VAL 29 29 4214 1 . ASP 30 30 4214 1 . SER 31 31 4214 1 . GLY 32 32 4214 1 . ASN 33 33 4214 1 . ASP 34 34 4214 1 . ILE 35 35 4214 1 . TYR 36 36 4214 1 . GLY 37 37 4214 1 . ASN 38 38 4214 1 . PRO 39 39 4214 1 . ILE 40 40 4214 1 . LYS 41 41 4214 1 . ARG 42 42 4214 1 . ILE 43 43 4214 1 . GLN 44 44 4214 1 . TYR 45 45 4214 1 . GLU 46 46 4214 1 . ILE 47 47 4214 1 . LYS 48 48 4214 1 . GLN 49 49 4214 1 . ILE 50 50 4214 1 . LYS 51 51 4214 1 . MET 52 52 4214 1 . PHE 53 53 4214 1 . LYS 54 54 4214 1 . GLY 55 55 4214 1 . PRO 56 56 4214 1 . GLU 57 57 4214 1 . LYS 58 58 4214 1 . ASP 59 59 4214 1 . ILE 60 60 4214 1 . GLU 61 61 4214 1 . PHE 62 62 4214 1 . ILE 63 63 4214 1 . TYR 64 64 4214 1 . THR 65 65 4214 1 . ALA 66 66 4214 1 . PRO 67 67 4214 1 . SER 68 68 4214 1 . SER 69 69 4214 1 . ALA 70 70 4214 1 . VAL 71 71 4214 1 . CYS 72 72 4214 1 . GLY 73 73 4214 1 . VAL 74 74 4214 1 . SER 75 75 4214 1 . LEU 76 76 4214 1 . ASP 77 77 4214 1 . VAL 78 78 4214 1 . GLY 79 79 4214 1 . GLY 80 80 4214 1 . LYS 81 81 4214 1 . LYS 82 82 4214 1 . GLU 83 83 4214 1 . TYR 84 84 4214 1 . LEU 85 85 4214 1 . ILE 86 86 4214 1 . ALA 87 87 4214 1 . GLY 88 88 4214 1 . LYS 89 89 4214 1 . ALA 90 90 4214 1 . GLU 91 91 4214 1 . GLY 92 92 4214 1 . ASP 93 93 4214 1 . GLY 94 94 4214 1 . LYS 95 95 4214 1 . MET 96 96 4214 1 . HIS 97 97 4214 1 . ILE 98 98 4214 1 . THR 99 99 4214 1 . LEU 100 100 4214 1 . CYS 101 101 4214 1 . ASP 102 102 4214 1 . PHE 103 103 4214 1 . ILE 104 104 4214 1 . VAL 105 105 4214 1 . PRO 106 106 4214 1 . TRP 107 107 4214 1 . ASP 108 108 4214 1 . THR 109 109 4214 1 . LEU 110 110 4214 1 . SER 111 111 4214 1 . THR 112 112 4214 1 . THR 113 113 4214 1 . GLN 114 114 4214 1 . LYS 115 115 4214 1 . LYS 116 116 4214 1 . SER 117 117 4214 1 . LEU 118 118 4214 1 . ASN 119 119 4214 1 . HIS 120 120 4214 1 . ARG 121 121 4214 1 . TYR 122 122 4214 1 . GLN 123 123 4214 1 . MET 124 124 4214 1 . GLY 125 125 4214 1 . CYS 126 126 4214 1 . GLU 127 127 4214 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 4214 _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 $N-TIMP-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4214 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 4214 _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 $N-TIMP-2 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . . . . . 'protein refolded from inclusion bodies' . . 4214 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4214 _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 'tissue inhibitor of metalloproteinases-2 (TIMP-2)' '[U-96% 13C; U-98% 15N]' . . 1 $N-TIMP-2 . . 1.4 . . mM . . . . 4214 1 2 'Sodium Phosphate' . . . . . . . 25 . . mM . . . . 4214 1 3 'potassium Chloride' . . . . . . . 100 . . mM . . . . 4214 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 4214 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The sample was equilibrated for 2 hours under these condition before the spectra were collected ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 125 0.02 mM 4214 1 pH* 6.7 0.2 n/a 4214 1 pressure 1 . atm 4214 1 temperature 308 0.1 K 4214 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4214 _Software.ID 1 _Software.Name NMRPipe _Software.Version 7/9/97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 4214 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4214 1 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 4214 _Software.ID 2 _Software.Name XEASY _Software.Version 1.13.11 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectral analysis' 4214 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4214 2 stop_ save_ save_Dyana _Software.Sf_category software _Software.Sf_framecode Dyana _Software.Entry_ID 4214 _Software.ID 3 _Software.Name DYANA _Software.Version 1.4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure Calculation' 4214 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_3 4214 3 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 4214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 4214 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _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 4214 _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 UnityPlus . 600 . . . 4214 1 2 NMR_spectrometer2 Varian Inova . 600 . . . 4214 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 4214 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 3 '2D COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 4 '3D NOESY-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 5 '2D HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 6 '3D 15N NOESY HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 7 '3D 15N HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 8 '3D 15N HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 9 '3D HCCH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 10 '3D CBCA(CO)NH' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 11 '3D CBCAHN' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 12 '3D 13C HMQC NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4214 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4214 _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 C 13 H2O proton . . . . ppm 0.0 internal indirect 0.251449530 internal spherical parallel_to_Bo . . . . . . 4214 1 H 1 H2O proton . . . . ppm 4.647 internal direct . internal cylindrical parallel_to_Bo . . . . . . 4214 1 N 15 H2O proton . . . . ppm 0.0 internal indirect 0.101329118 internal cylindrical parallel_to_Bo . . . . . . 4214 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4214 _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 $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4214 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 CYS CA C 13 56.902 . . . . . . . . . . . 4214 1 2 . 1 1 1 1 CYS HA H 1 3.886 . . . . . . . . . . . 4214 1 3 . 1 1 1 1 CYS CB C 13 44.363 . . . . . . . . . . . 4214 1 4 . 1 1 1 1 CYS HB2 H 1 3.110 . . . . . . . . . . . 4214 1 5 . 1 1 1 1 CYS HB3 H 1 3.069 . . . . . . . . . . . 4214 1 6 . 1 1 2 2 SER CA C 13 57.240 . . . . . . . . . . . 4214 1 7 . 1 1 2 2 SER HA H 1 4.687 . . . . . . . . . . . 4214 1 8 . 1 1 2 2 SER CB C 13 63.556 . . . . . . . . . . . 4214 1 9 . 1 1 2 2 SER HB2 H 1 3.868 . . . . . . . . . . . 4214 1 10 . 1 1 2 2 SER HB3 H 1 3.815 . . . . . . . . . . . 4214 1 11 . 1 1 3 3 CYS N N 15 121.646 . . . . . . . . . . . 4214 1 12 . 1 1 3 3 CYS H H 1 8.227 . . . . . . . . . . . 4214 1 13 . 1 1 3 3 CYS CA C 13 53.013 . . . . . . . . . . . 4214 1 14 . 1 1 3 3 CYS HA H 1 4.937 . . . . . . . . . . . 4214 1 15 . 1 1 3 3 CYS CB C 13 40.673 . . . . . . . . . . . 4214 1 16 . 1 1 3 3 CYS HB3 H 1 3.238 . . . . . . . . . . . 4214 1 17 . 1 1 3 3 CYS HB2 H 1 2.822 . . . . . . . . . . . 4214 1 18 . 1 1 4 4 SER N N 15 119.596 . . . . . . . . . . . 4214 1 19 . 1 1 4 4 SER H H 1 8.656 . . . . . . . . . . . 4214 1 20 . 1 1 4 4 SER CA C 13 56.450 . . . . . . . . . . . 4214 1 21 . 1 1 4 4 SER HA H 1 4.807 . . . . . . . . . . . 4214 1 22 . 1 1 4 4 SER CB C 13 63.103 . . . . . . . . . . . 4214 1 23 . 1 1 4 4 SER HB2 H 1 3.873 . . . . . . . . . . . 4214 1 24 . 1 1 4 4 SER HB3 H 1 3.756 . . . . . . . . . . . 4214 1 25 . 1 1 5 5 PRO CD C 13 50.803 . . . . . . . . . . . 4214 1 26 . 1 1 5 5 PRO CA C 13 63.426 . . . . . . . . . . . 4214 1 27 . 1 1 5 5 PRO HA H 1 4.424 . . . . . . . . . . . 4214 1 28 . 1 1 5 5 PRO CB C 13 31.875 . . . . . . . . . . . 4214 1 29 . 1 1 5 5 PRO HB2 H 1 2.260 . . . . . . . . . . . 4214 1 30 . 1 1 5 5 PRO HB3 H 1 1.850 . . . . . . . . . . . 4214 1 31 . 1 1 5 5 PRO CG C 13 27.459 . . . . . . . . . . . 4214 1 32 . 1 1 5 5 PRO HG2 H 1 2.079 . . . . . . . . . . . 4214 1 33 . 1 1 5 5 PRO HG3 H 1 1.997 . . . . . . . . . . . 4214 1 34 . 1 1 5 5 PRO HD2 H 1 3.884 . . . . . . . . . . . 4214 1 35 . 1 1 5 5 PRO HD3 H 1 3.692 . . . . . . . . . . . 4214 1 36 . 1 1 6 6 VAL N N 15 120.915 . . . . . . . . . . . 4214 1 37 . 1 1 6 6 VAL H H 1 8.135 . . . . . . . . . . . 4214 1 38 . 1 1 6 6 VAL CA C 13 60.820 . . . . . . . . . . . 4214 1 39 . 1 1 6 6 VAL HA H 1 4.205 . . . . . . . . . . . 4214 1 40 . 1 1 6 6 VAL CB C 13 33.991 . . . . . . . . . . . 4214 1 41 . 1 1 6 6 VAL HB H 1 2.016 . . . . . . . . . . . 4214 1 42 . 1 1 6 6 VAL HG11 H 1 0.896 . . . . . . . . . . . 4214 1 43 . 1 1 6 6 VAL HG12 H 1 0.896 . . . . . . . . . . . 4214 1 44 . 1 1 6 6 VAL HG13 H 1 0.896 . . . . . . . . . . . 4214 1 45 . 1 1 6 6 VAL HG21 H 1 0.866 . . . . . . . . . . . 4214 1 46 . 1 1 6 6 VAL HG22 H 1 0.866 . . . . . . . . . . . 4214 1 47 . 1 1 6 6 VAL HG23 H 1 0.866 . . . . . . . . . . . 4214 1 48 . 1 1 6 6 VAL CG1 C 13 20.313 . . . . . . . . . . . 4214 1 49 . 1 1 6 6 VAL CG2 C 13 19.090 . . . . . . . . . . . 4214 1 50 . 1 1 7 7 HIS N N 15 125.141 . . . . . . . . . . . 4214 1 51 . 1 1 7 7 HIS H H 1 8.441 . . . . . . . . . . . 4214 1 52 . 1 1 7 7 HIS CA C 13 54.639 . . . . . . . . . . . 4214 1 53 . 1 1 7 7 HIS HA H 1 4.754 . . . . . . . . . . . 4214 1 54 . 1 1 7 7 HIS CB C 13 30.634 . . . . . . . . . . . 4214 1 55 . 1 1 7 7 HIS HB3 H 1 3.188 . . . . . . . . . . . 4214 1 56 . 1 1 7 7 HIS HB2 H 1 3.086 . . . . . . . . . . . 4214 1 57 . 1 1 7 7 HIS HD2 H 1 7.188 . . . . . . . . . . . 4214 1 58 . 1 1 7 7 HIS HE1 H 1 8.026 . . . . . . . . . . . 4214 1 59 . 1 1 8 8 PRO CD C 13 50.268 . . . . . . . . . . . 4214 1 60 . 1 1 8 8 PRO CA C 13 65.830 . . . . . . . . . . . 4214 1 61 . 1 1 8 8 PRO HA H 1 3.395 . . . . . . . . . . . 4214 1 62 . 1 1 8 8 PRO CB C 13 31.663 . . . . . . . . . . . 4214 1 63 . 1 1 8 8 PRO HB2 H 1 1.785 . . . . . . . . . . . 4214 1 64 . 1 1 8 8 PRO HB3 H 1 1.653 . . . . . . . . . . . 4214 1 65 . 1 1 8 8 PRO CG C 13 27.353 . . . . . . . . . . . 4214 1 66 . 1 1 8 8 PRO HG2 H 1 1.959 . . . . . . . . . . . 4214 1 67 . 1 1 8 8 PRO HG3 H 1 1.835 . . . . . . . . . . . 4214 1 68 . 1 1 8 8 PRO HD2 H 1 3.721 . . . . . . . . . . . 4214 1 69 . 1 1 8 8 PRO HD3 H 1 3.198 . . . . . . . . . . . 4214 1 70 . 1 1 9 9 GLN N N 15 115.857 . . . . . . . . . . . 4214 1 71 . 1 1 9 9 GLN H H 1 8.905 . . . . . . . . . . . 4214 1 72 . 1 1 9 9 GLN CA C 13 58.781 . . . . . . . . . . . 4214 1 73 . 1 1 9 9 GLN HA H 1 3.782 . . . . . . . . . . . 4214 1 74 . 1 1 9 9 GLN CB C 13 28.231 . . . . . . . . . . . 4214 1 75 . 1 1 9 9 GLN HB2 H 1 2.010 . . . . . . . . . . . 4214 1 76 . 1 1 9 9 GLN HB3 H 1 2.010 . . . . . . . . . . . 4214 1 77 . 1 1 9 9 GLN CG C 13 34.074 . . . . . . . . . . . 4214 1 78 . 1 1 9 9 GLN HG2 H 1 2.335 . . . . . . . . . . . 4214 1 79 . 1 1 9 9 GLN HG3 H 1 2.335 . . . . . . . . . . . 4214 1 80 . 1 1 9 9 GLN NE2 N 15 112.460 . . . . . . . . . . . 4214 1 81 . 1 1 9 9 GLN HE21 H 1 7.304 . . . . . . . . . . . 4214 1 82 . 1 1 9 9 GLN HE22 H 1 7.000 . . . . . . . . . . . 4214 1 83 . 1 1 10 10 GLN N N 15 117.843 . . . . . . . . . . . 4214 1 84 . 1 1 10 10 GLN H H 1 7.299 . . . . . . . . . . . 4214 1 85 . 1 1 10 10 GLN CA C 13 57.624 . . . . . . . . . . . 4214 1 86 . 1 1 10 10 GLN HA H 1 4.062 . . . . . . . . . . . 4214 1 87 . 1 1 10 10 GLN CB C 13 28.502 . . . . . . . . . . . 4214 1 88 . 1 1 10 10 GLN HB2 H 1 2.034 . . . . . . . . . . . 4214 1 89 . 1 1 10 10 GLN HB3 H 1 2.034 . . . . . . . . . . . 4214 1 90 . 1 1 10 10 GLN CG C 13 33.972 . . . . . . . . . . . 4214 1 91 . 1 1 10 10 GLN HG2 H 1 2.310 . . . . . . . . . . . 4214 1 92 . 1 1 10 10 GLN HG3 H 1 2.310 . . . . . . . . . . . 4214 1 93 . 1 1 10 10 GLN NE2 N 15 112.273 . . . . . . . . . . . 4214 1 94 . 1 1 10 10 GLN HE21 H 1 7.434 . . . . . . . . . . . 4214 1 95 . 1 1 10 10 GLN HE22 H 1 6.792 . . . . . . . . . . . 4214 1 96 . 1 1 11 11 ALA N N 15 122.050 . . . . . . . . . . . 4214 1 97 . 1 1 11 11 ALA H H 1 7.893 . . . . . . . . . . . 4214 1 98 . 1 1 11 11 ALA CA C 13 54.722 . . . . . . . . . . . 4214 1 99 . 1 1 11 11 ALA HA H 1 3.957 . . . . . . . . . . . 4214 1 100 . 1 1 11 11 ALA HB1 H 1 1.112 . . . . . . . . . . . 4214 1 101 . 1 1 11 11 ALA HB2 H 1 1.112 . . . . . . . . . . . 4214 1 102 . 1 1 11 11 ALA HB3 H 1 1.112 . . . . . . . . . . . 4214 1 103 . 1 1 11 11 ALA CB C 13 18.135 . . . . . . . . . . . 4214 1 104 . 1 1 12 12 PHE N N 15 115.983 . . . . . . . . . . . 4214 1 105 . 1 1 12 12 PHE H H 1 8.089 . . . . . . . . . . . 4214 1 106 . 1 1 12 12 PHE CA C 13 59.549 . . . . . . . . . . . 4214 1 107 . 1 1 12 12 PHE HA H 1 4.031 . . . . . . . . . . . 4214 1 108 . 1 1 12 12 PHE CB C 13 38.345 . . . . . . . . . . . 4214 1 109 . 1 1 12 12 PHE HB2 H 1 3.108 . . . . . . . . . . . 4214 1 110 . 1 1 12 12 PHE HB3 H 1 2.876 . . . . . . . . . . . 4214 1 111 . 1 1 12 12 PHE HD1 H 1 6.870 . . . . . . . . . . . 4214 1 112 . 1 1 13 13 CYS N N 15 114.795 . . . . . . . . . . . 4214 1 113 . 1 1 13 13 CYS H H 1 7.779 . . . . . . . . . . . 4214 1 114 . 1 1 13 13 CYS CA C 13 57.303 . . . . . . . . . . . 4214 1 115 . 1 1 13 13 CYS HA H 1 4.378 . . . . . . . . . . . 4214 1 116 . 1 1 13 13 CYS CB C 13 38.761 . . . . . . . . . . . 4214 1 117 . 1 1 13 13 CYS HB3 H 1 3.205 . . . . . . . . . . . 4214 1 118 . 1 1 13 13 CYS HB2 H 1 3.007 . . . . . . . . . . . 4214 1 119 . 1 1 14 14 ASN N N 15 116.019 . . . . . . . . . . . 4214 1 120 . 1 1 14 14 ASN H H 1 8.005 . . . . . . . . . . . 4214 1 121 . 1 1 14 14 ASN CA C 13 53.900 . . . . . . . . . . . 4214 1 122 . 1 1 14 14 ASN HA H 1 4.612 . . . . . . . . . . . 4214 1 123 . 1 1 14 14 ASN CB C 13 39.105 . . . . . . . . . . . 4214 1 124 . 1 1 14 14 ASN HB2 H 1 2.819 . . . . . . . . . . . 4214 1 125 . 1 1 14 14 ASN HB3 H 1 2.693 . . . . . . . . . . . 4214 1 126 . 1 1 14 14 ASN ND2 N 15 111.631 . . . . . . . . . . . 4214 1 127 . 1 1 14 14 ASN HD21 H 1 7.521 . . . . . . . . . . . 4214 1 128 . 1 1 14 14 ASN HD22 H 1 6.913 . . . . . . . . . . . 4214 1 129 . 1 1 15 15 ALA N N 15 122.859 . . . . . . . . . . . 4214 1 130 . 1 1 15 15 ALA H H 1 7.411 . . . . . . . . . . . 4214 1 131 . 1 1 15 15 ALA CA C 13 52.047 . . . . . . . . . . . 4214 1 132 . 1 1 15 15 ALA HA H 1 4.214 . . . . . . . . . . . 4214 1 133 . 1 1 15 15 ALA HB1 H 1 1.465 . . . . . . . . . . . 4214 1 134 . 1 1 15 15 ALA HB2 H 1 1.465 . . . . . . . . . . . 4214 1 135 . 1 1 15 15 ALA HB3 H 1 1.465 . . . . . . . . . . . 4214 1 136 . 1 1 15 15 ALA CB C 13 20.516 . . . . . . . . . . . 4214 1 137 . 1 1 16 16 ASP N N 15 121.209 . . . . . . . . . . . 4214 1 138 . 1 1 16 16 ASP H H 1 7.900 . . . . . . . . . . . 4214 1 139 . 1 1 16 16 ASP CA C 13 55.791 . . . . . . . . . . . 4214 1 140 . 1 1 16 16 ASP HA H 1 4.614 . . . . . . . . . . . 4214 1 141 . 1 1 16 16 ASP HB2 H 1 3.028 . . . . . . . . . . . 4214 1 142 . 1 1 16 16 ASP HB3 H 1 2.866 . . . . . . . . . . . 4214 1 143 . 1 1 17 17 VAL N N 15 116.075 . . . . . . . . . . . 4214 1 144 . 1 1 17 17 VAL H H 1 7.881 . . . . . . . . . . . 4214 1 145 . 1 1 17 17 VAL CA C 13 59.991 . . . . . . . . . . . 4214 1 146 . 1 1 17 17 VAL HA H 1 4.733 . . . . . . . . . . . 4214 1 147 . 1 1 17 17 VAL CB C 13 35.626 . . . . . . . . . . . 4214 1 148 . 1 1 17 17 VAL HB H 1 1.860 . . . . . . . . . . . 4214 1 149 . 1 1 17 17 VAL HG11 H 1 1.094 . . . . . . . . . . . 4214 1 150 . 1 1 17 17 VAL HG12 H 1 1.094 . . . . . . . . . . . 4214 1 151 . 1 1 17 17 VAL HG13 H 1 1.094 . . . . . . . . . . . 4214 1 152 . 1 1 17 17 VAL HG21 H 1 0.999 . . . . . . . . . . . 4214 1 153 . 1 1 17 17 VAL HG22 H 1 0.999 . . . . . . . . . . . 4214 1 154 . 1 1 17 17 VAL HG23 H 1 0.999 . . . . . . . . . . . 4214 1 155 . 1 1 17 17 VAL CG1 C 13 23.480 . . . . . . . . . . . 4214 1 156 . 1 1 17 17 VAL CG2 C 13 21.638 . . . . . . . . . . . 4214 1 157 . 1 1 18 18 VAL N N 15 125.687 . . . . . . . . . . . 4214 1 158 . 1 1 18 18 VAL H H 1 8.963 . . . . . . . . . . . 4214 1 159 . 1 1 18 18 VAL CA C 13 62.134 . . . . . . . . . . . 4214 1 160 . 1 1 18 18 VAL HA H 1 5.234 . . . . . . . . . . . 4214 1 161 . 1 1 18 18 VAL CB C 13 34.102 . . . . . . . . . . . 4214 1 162 . 1 1 18 18 VAL HB H 1 1.920 . . . . . . . . . . . 4214 1 163 . 1 1 18 18 VAL HG11 H 1 0.803 . . . . . . . . . . . 4214 1 164 . 1 1 18 18 VAL HG12 H 1 0.803 . . . . . . . . . . . 4214 1 165 . 1 1 18 18 VAL HG13 H 1 0.803 . . . . . . . . . . . 4214 1 166 . 1 1 18 18 VAL HG21 H 1 0.710 . . . . . . . . . . . 4214 1 167 . 1 1 18 18 VAL HG22 H 1 0.710 . . . . . . . . . . . 4214 1 168 . 1 1 18 18 VAL HG23 H 1 0.710 . . . . . . . . . . . 4214 1 169 . 1 1 18 18 VAL CG1 C 13 21.724 . . . . . . . . . . . 4214 1 170 . 1 1 18 18 VAL CG2 C 13 20.752 . . . . . . . . . . . 4214 1 171 . 1 1 19 19 ILE N N 15 120.510 . . . . . . . . . . . 4214 1 172 . 1 1 19 19 ILE H H 1 9.293 . . . . . . . . . . . 4214 1 173 . 1 1 19 19 ILE CA C 13 59.143 . . . . . . . . . . . 4214 1 174 . 1 1 19 19 ILE HA H 1 5.403 . . . . . . . . . . . 4214 1 175 . 1 1 19 19 ILE CB C 13 43.547 . . . . . . . . . . . 4214 1 176 . 1 1 19 19 ILE HB H 1 1.674 . . . . . . . . . . . 4214 1 177 . 1 1 19 19 ILE HG21 H 1 0.915 . . . . . . . . . . . 4214 1 178 . 1 1 19 19 ILE HG22 H 1 0.915 . . . . . . . . . . . 4214 1 179 . 1 1 19 19 ILE HG23 H 1 0.915 . . . . . . . . . . . 4214 1 180 . 1 1 19 19 ILE CG2 C 13 18.076 . . . . . . . . . . . 4214 1 181 . 1 1 19 19 ILE CG1 C 13 23.212 . . . . . . . . . . . 4214 1 182 . 1 1 19 19 ILE HG13 H 1 1.463 . . . . . . . . . . . 4214 1 183 . 1 1 19 19 ILE HG12 H 1 0.965 . . . . . . . . . . . 4214 1 184 . 1 1 19 19 ILE HD11 H 1 0.682 . . . . . . . . . . . 4214 1 185 . 1 1 19 19 ILE HD12 H 1 0.682 . . . . . . . . . . . 4214 1 186 . 1 1 19 19 ILE HD13 H 1 0.682 . . . . . . . . . . . 4214 1 187 . 1 1 19 19 ILE CD1 C 13 14.308 . . . . . . . . . . . 4214 1 188 . 1 1 20 20 ARG N N 15 123.103 . . . . . . . . . . . 4214 1 189 . 1 1 20 20 ARG H H 1 8.853 . . . . . . . . . . . 4214 1 190 . 1 1 20 20 ARG CA C 13 54.145 . . . . . . . . . . . 4214 1 191 . 1 1 20 20 ARG HA H 1 5.685 . . . . . . . . . . . 4214 1 192 . 1 1 20 20 ARG CB C 13 44.798 . . . . . . . . . . . 4214 1 193 . 1 1 20 20 ARG HB2 H 1 1.536 . . . . . . . . . . . 4214 1 194 . 1 1 20 20 ARG HB3 H 1 1.377 . . . . . . . . . . . 4214 1 195 . 1 1 20 20 ARG HG2 H 1 1.504 . . . . . . . . . . . 4214 1 196 . 1 1 20 20 ARG HG3 H 1 0.789 . . . . . . . . . . . 4214 1 197 . 1 1 20 20 ARG NE N 15 108.320 . . . . . . . . . . . 4214 1 198 . 1 1 20 20 ARG HE H 1 5.525 . . . . . . . . . . . 4214 1 199 . 1 1 21 21 THR N N 15 123.058 . . . . . . . . . . . 4214 1 200 . 1 1 21 21 THR H H 1 9.524 . . . . . . . . . . . 4214 1 201 . 1 1 21 21 THR CA C 13 60.414 . . . . . . . . . . . 4214 1 202 . 1 1 21 21 THR HA H 1 5.028 . . . . . . . . . . . 4214 1 203 . 1 1 21 21 THR CB C 13 70.287 . . . . . . . . . . . 4214 1 204 . 1 1 21 21 THR HB H 1 3.683 . . . . . . . . . . . 4214 1 205 . 1 1 21 21 THR HG21 H 1 0.845 . . . . . . . . . . . 4214 1 206 . 1 1 21 21 THR HG22 H 1 0.845 . . . . . . . . . . . 4214 1 207 . 1 1 21 21 THR HG23 H 1 0.845 . . . . . . . . . . . 4214 1 208 . 1 1 21 21 THR CG2 C 13 18.437 . . . . . . . . . . . 4214 1 209 . 1 1 22 22 LYS N N 15 122.963 . . . . . . . . . . . 4214 1 210 . 1 1 22 22 LYS H H 1 7.890 . . . . . . . . . . . 4214 1 211 . 1 1 22 22 LYS CA C 13 81.826 . . . . . . . . . . . 4214 1 212 . 1 1 22 22 LYS HA H 1 4.922 . . . . . . . . . . . 4214 1 213 . 1 1 22 22 LYS CB C 13 36.256 . . . . . . . . . . . 4214 1 214 . 1 1 22 22 LYS HB2 H 1 1.602 . . . . . . . . . . . 4214 1 215 . 1 1 22 22 LYS HB3 H 1 1.602 . . . . . . . . . . . 4214 1 216 . 1 1 22 22 LYS CG C 13 24.177 . . . . . . . . . . . 4214 1 217 . 1 1 22 22 LYS HG2 H 1 1.237 . . . . . . . . . . . 4214 1 218 . 1 1 22 22 LYS HG3 H 1 1.237 . . . . . . . . . . . 4214 1 219 . 1 1 22 22 LYS CD C 13 29.681 . . . . . . . . . . . 4214 1 220 . 1 1 22 22 LYS HD2 H 1 1.558 . . . . . . . . . . . 4214 1 221 . 1 1 22 22 LYS HD3 H 1 1.558 . . . . . . . . . . . 4214 1 222 . 1 1 22 22 LYS CE C 13 41.771 . . . . . . . . . . . 4214 1 223 . 1 1 22 22 LYS HE2 H 1 2.758 . . . . . . . . . . . 4214 1 224 . 1 1 22 22 LYS HE3 H 1 2.758 . . . . . . . . . . . 4214 1 225 . 1 1 23 23 ALA N N 15 127.503 . . . . . . . . . . . 4214 1 226 . 1 1 23 23 ALA H H 1 9.908 . . . . . . . . . . . 4214 1 227 . 1 1 23 23 ALA CA C 13 51.415 . . . . . . . . . . . 4214 1 228 . 1 1 23 23 ALA HA H 1 4.765 . . . . . . . . . . . 4214 1 229 . 1 1 23 23 ALA HB1 H 1 1.129 . . . . . . . . . . . 4214 1 230 . 1 1 23 23 ALA HB2 H 1 1.129 . . . . . . . . . . . 4214 1 231 . 1 1 23 23 ALA HB3 H 1 1.129 . . . . . . . . . . . 4214 1 232 . 1 1 23 23 ALA CB C 13 20.167 . . . . . . . . . . . 4214 1 233 . 1 1 24 24 VAL N N 15 115.857 . . . . . . . . . . . 4214 1 234 . 1 1 24 24 VAL H H 1 8.953 . . . . . . . . . . . 4214 1 235 . 1 1 24 24 VAL CA C 13 62.417 . . . . . . . . . . . 4214 1 236 . 1 1 24 24 VAL HA H 1 4.325 . . . . . . . . . . . 4214 1 237 . 1 1 24 24 VAL CB C 13 33.268 . . . . . . . . . . . 4214 1 238 . 1 1 24 24 VAL HB H 1 2.056 . . . . . . . . . . . 4214 1 239 . 1 1 24 24 VAL HG11 H 1 0.799 . . . . . . . . . . . 4214 1 240 . 1 1 24 24 VAL HG12 H 1 0.799 . . . . . . . . . . . 4214 1 241 . 1 1 24 24 VAL HG13 H 1 0.799 . . . . . . . . . . . 4214 1 242 . 1 1 24 24 VAL HG21 H 1 0.663 . . . . . . . . . . . 4214 1 243 . 1 1 24 24 VAL HG22 H 1 0.663 . . . . . . . . . . . 4214 1 244 . 1 1 24 24 VAL HG23 H 1 0.663 . . . . . . . . . . . 4214 1 245 . 1 1 24 24 VAL CG1 C 13 21.239 . . . . . . . . . . . 4214 1 246 . 1 1 24 24 VAL CG2 C 13 19.099 . . . . . . . . . . . 4214 1 247 . 1 1 25 25 SER N N 15 113.235 . . . . . . . . . . . 4214 1 248 . 1 1 25 25 SER H H 1 7.844 . . . . . . . . . . . 4214 1 249 . 1 1 25 25 SER CA C 13 58.169 . . . . . . . . . . . 4214 1 250 . 1 1 25 25 SER HA H 1 4.629 . . . . . . . . . . . 4214 1 251 . 1 1 25 25 SER CB C 13 65.040 . . . . . . . . . . . 4214 1 252 . 1 1 25 25 SER HB2 H 1 3.945 . . . . . . . . . . . 4214 1 253 . 1 1 25 25 SER HB3 H 1 3.945 . . . . . . . . . . . 4214 1 254 . 1 1 26 26 GLU N N 15 121.113 . . . . . . . . . . . 4214 1 255 . 1 1 26 26 GLU H H 1 8.650 . . . . . . . . . . . 4214 1 256 . 1 1 26 26 GLU CA C 13 82.045 . . . . . . . . . . . 4214 1 257 . 1 1 26 26 GLU HA H 1 5.237 . . . . . . . . . . . 4214 1 258 . 1 1 26 26 GLU CB C 13 34.864 . . . . . . . . . . . 4214 1 259 . 1 1 26 26 GLU HB2 H 1 1.960 . . . . . . . . . . . 4214 1 260 . 1 1 26 26 GLU HB3 H 1 1.960 . . . . . . . . . . . 4214 1 261 . 1 1 26 26 GLU CG C 13 34.243 . . . . . . . . . . . 4214 1 262 . 1 1 26 26 GLU HG2 H 1 1.879 . . . . . . . . . . . 4214 1 263 . 1 1 26 26 GLU HG3 H 1 1.784 . . . . . . . . . . . 4214 1 264 . 1 1 27 27 LYS N N 15 121.755 . . . . . . . . . . . 4214 1 265 . 1 1 27 27 LYS H H 1 8.351 . . . . . . . . . . . 4214 1 266 . 1 1 27 27 LYS CA C 13 55.341 . . . . . . . . . . . 4214 1 267 . 1 1 27 27 LYS HA H 1 4.533 . . . . . . . . . . . 4214 1 268 . 1 1 27 27 LYS CB C 13 36.270 . . . . . . . . . . . 4214 1 269 . 1 1 27 27 LYS HB2 H 1 1.796 . . . . . . . . . . . 4214 1 270 . 1 1 27 27 LYS HB3 H 1 1.724 . . . . . . . . . . . 4214 1 271 . 1 1 27 27 LYS CG C 13 23.852 . . . . . . . . . . . 4214 1 272 . 1 1 27 27 LYS HG2 H 1 1.419 . . . . . . . . . . . 4214 1 273 . 1 1 27 27 LYS HG3 H 1 1.237 . . . . . . . . . . . 4214 1 274 . 1 1 27 27 LYS CD C 13 29.264 . . . . . . . . . . . 4214 1 275 . 1 1 27 27 LYS HD2 H 1 1.582 . . . . . . . . . . . 4214 1 276 . 1 1 27 27 LYS HD3 H 1 1.582 . . . . . . . . . . . 4214 1 277 . 1 1 27 27 LYS CE C 13 41.739 . . . . . . . . . . . 4214 1 278 . 1 1 27 27 LYS HE2 H 1 2.904 . . . . . . . . . . . 4214 1 279 . 1 1 27 27 LYS HE3 H 1 2.904 . . . . . . . . . . . 4214 1 280 . 1 1 28 28 GLU N N 15 123.388 . . . . . . . . . . . 4214 1 281 . 1 1 28 28 GLU H H 1 8.533 . . . . . . . . . . . 4214 1 282 . 1 1 28 28 GLU CA C 13 56.040 . . . . . . . . . . . 4214 1 283 . 1 1 28 28 GLU HA H 1 4.852 . . . . . . . . . . . 4214 1 284 . 1 1 28 28 GLU CB C 13 31.155 . . . . . . . . . . . 4214 1 285 . 1 1 28 28 GLU HB2 H 1 1.899 . . . . . . . . . . . 4214 1 286 . 1 1 28 28 GLU HB3 H 1 1.899 . . . . . . . . . . . 4214 1 287 . 1 1 28 28 GLU CG C 13 37.378 . . . . . . . . . . . 4214 1 288 . 1 1 28 28 GLU HG2 H 1 2.146 . . . . . . . . . . . 4214 1 289 . 1 1 28 28 GLU HG3 H 1 2.010 . . . . . . . . . . . 4214 1 290 . 1 1 29 29 VAL N N 15 120.088 . . . . . . . . . . . 4214 1 291 . 1 1 29 29 VAL H H 1 9.085 . . . . . . . . . . . 4214 1 292 . 1 1 29 29 VAL CA C 13 59.512 . . . . . . . . . . . 4214 1 293 . 1 1 29 29 VAL HA H 1 4.625 . . . . . . . . . . . 4214 1 294 . 1 1 29 29 VAL CB C 13 35.282 . . . . . . . . . . . 4214 1 295 . 1 1 29 29 VAL HB H 1 2.111 . . . . . . . . . . . 4214 1 296 . 1 1 29 29 VAL HG11 H 1 0.799 . . . . . . . . . . . 4214 1 297 . 1 1 29 29 VAL HG12 H 1 0.799 . . . . . . . . . . . 4214 1 298 . 1 1 29 29 VAL HG13 H 1 0.799 . . . . . . . . . . . 4214 1 299 . 1 1 29 29 VAL HG21 H 1 0.798 . . . . . . . . . . . 4214 1 300 . 1 1 29 29 VAL HG22 H 1 0.798 . . . . . . . . . . . 4214 1 301 . 1 1 29 29 VAL HG23 H 1 0.798 . . . . . . . . . . . 4214 1 302 . 1 1 29 29 VAL CG1 C 13 21.783 . . . . . . . . . . . 4214 1 303 . 1 1 29 29 VAL CG2 C 13 19.397 . . . . . . . . . . . 4214 1 304 . 1 1 30 30 ASP N N 15 122.629 . . . . . . . . . . . 4214 1 305 . 1 1 30 30 ASP H H 1 8.340 . . . . . . . . . . . 4214 1 306 . 1 1 30 30 ASP CA C 13 54.128 . . . . . . . . . . . 4214 1 307 . 1 1 30 30 ASP HA H 1 4.944 . . . . . . . . . . . 4214 1 308 . 1 1 30 30 ASP CB C 13 41.719 . . . . . . . . . . . 4214 1 309 . 1 1 30 30 ASP HB3 H 1 2.695 . . . . . . . . . . . 4214 1 310 . 1 1 30 30 ASP HB2 H 1 2.520 . . . . . . . . . . . 4214 1 311 . 1 1 31 31 SER N N 15 119.132 . . . . . . . . . . . 4214 1 312 . 1 1 31 31 SER H H 1 8.664 . . . . . . . . . . . 4214 1 313 . 1 1 31 31 SER CA C 13 56.710 . . . . . . . . . . . 4214 1 314 . 1 1 31 31 SER HA H 1 4.580 . . . . . . . . . . . 4214 1 315 . 1 1 31 31 SER CB C 13 63.980 . . . . . . . . . . . 4214 1 316 . 1 1 31 31 SER HB3 H 1 3.655 . . . . . . . . . . . 4214 1 317 . 1 1 31 31 SER HB2 H 1 3.377 . . . . . . . . . . . 4214 1 318 . 1 1 32 32 GLY N N 15 109.970 . . . . . . . . . . . 4214 1 319 . 1 1 32 32 GLY H H 1 8.032 . . . . . . . . . . . 4214 1 320 . 1 1 32 32 GLY CA C 13 44.117 . . . . . . . . . . . 4214 1 321 . 1 1 32 32 GLY HA2 H 1 4.154 . . . . . . . . . . . 4214 1 322 . 1 1 32 32 GLY HA3 H 1 3.668 . . . . . . . . . . . 4214 1 323 . 1 1 33 33 ASN N N 15 116.366 . . . . . . . . . . . 4214 1 324 . 1 1 33 33 ASN H H 1 8.204 . . . . . . . . . . . 4214 1 325 . 1 1 33 33 ASN CA C 13 51.692 . . . . . . . . . . . 4214 1 326 . 1 1 33 33 ASN HA H 1 5.445 . . . . . . . . . . . 4214 1 327 . 1 1 33 33 ASN CB C 13 41.771 . . . . . . . . . . . 4214 1 328 . 1 1 33 33 ASN HB2 H 1 2.449 . . . . . . . . . . . 4214 1 329 . 1 1 33 33 ASN HB3 H 1 2.285 . . . . . . . . . . . 4214 1 330 . 1 1 33 33 ASN ND2 N 15 111.092 . . . . . . . . . . . 4214 1 331 . 1 1 33 33 ASN HD21 H 1 7.116 . . . . . . . . . . . 4214 1 332 . 1 1 33 33 ASN HD22 H 1 6.614 . . . . . . . . . . . 4214 1 333 . 1 1 34 34 ASP N N 15 121.073 . . . . . . . . . . . 4214 1 334 . 1 1 34 34 ASP H H 1 8.943 . . . . . . . . . . . 4214 1 335 . 1 1 34 34 ASP CA C 13 52.396 . . . . . . . . . . . 4214 1 336 . 1 1 34 34 ASP HA H 1 4.573 . . . . . . . . . . . 4214 1 337 . 1 1 34 34 ASP CB C 13 41.184 . . . . . . . . . . . 4214 1 338 . 1 1 34 34 ASP HB3 H 1 3.348 . . . . . . . . . . . 4214 1 339 . 1 1 34 34 ASP HB2 H 1 2.627 . . . . . . . . . . . 4214 1 340 . 1 1 35 35 ILE N N 15 113.672 . . . . . . . . . . . 4214 1 341 . 1 1 35 35 ILE H H 1 7.738 . . . . . . . . . . . 4214 1 342 . 1 1 35 35 ILE CA C 13 63.402 . . . . . . . . . . . 4214 1 343 . 1 1 35 35 ILE HA H 1 3.901 . . . . . . . . . . . 4214 1 344 . 1 1 35 35 ILE CB C 13 38.073 . . . . . . . . . . . 4214 1 345 . 1 1 35 35 ILE HB H 1 1.649 . . . . . . . . . . . 4214 1 346 . 1 1 35 35 ILE HG21 H 1 0.533 . . . . . . . . . . . 4214 1 347 . 1 1 35 35 ILE HG22 H 1 0.533 . . . . . . . . . . . 4214 1 348 . 1 1 35 35 ILE HG23 H 1 0.533 . . . . . . . . . . . 4214 1 349 . 1 1 35 35 ILE CG2 C 13 16.664 . . . . . . . . . . . 4214 1 350 . 1 1 35 35 ILE CG1 C 13 26.317 . . . . . . . . . . . 4214 1 351 . 1 1 35 35 ILE HG12 H 1 0.826 . . . . . . . . . . . 4214 1 352 . 1 1 35 35 ILE HG13 H 1 0.528 . . . . . . . . . . . 4214 1 353 . 1 1 35 35 ILE HD11 H 1 0.611 . . . . . . . . . . . 4214 1 354 . 1 1 35 35 ILE HD12 H 1 0.611 . . . . . . . . . . . 4214 1 355 . 1 1 35 35 ILE HD13 H 1 0.611 . . . . . . . . . . . 4214 1 356 . 1 1 35 35 ILE CD1 C 13 13.639 . . . . . . . . . . . 4214 1 357 . 1 1 36 36 TYR N N 15 120.589 . . . . . . . . . . . 4214 1 358 . 1 1 36 36 TYR H H 1 7.826 . . . . . . . . . . . 4214 1 359 . 1 1 36 36 TYR CA C 13 57.158 . . . . . . . . . . . 4214 1 360 . 1 1 36 36 TYR HA H 1 4.556 . . . . . . . . . . . 4214 1 361 . 1 1 36 36 TYR CB C 13 37.918 . . . . . . . . . . . 4214 1 362 . 1 1 36 36 TYR HB2 H 1 3.313 . . . . . . . . . . . 4214 1 363 . 1 1 36 36 TYR HB3 H 1 2.882 . . . . . . . . . . . 4214 1 364 . 1 1 36 36 TYR HD1 H 1 7.073 . . . . . . . . . . . 4214 1 365 . 1 1 36 36 TYR HE1 H 1 6.786 . . . . . . . . . . . 4214 1 366 . 1 1 37 37 GLY N N 15 107.423 . . . . . . . . . . . 4214 1 367 . 1 1 37 37 GLY H H 1 8.070 . . . . . . . . . . . 4214 1 368 . 1 1 37 37 GLY CA C 13 44.792 . . . . . . . . . . . 4214 1 369 . 1 1 37 37 GLY HA3 H 1 4.252 . . . . . . . . . . . 4214 1 370 . 1 1 37 37 GLY HA2 H 1 3.510 . . . . . . . . . . . 4214 1 371 . 1 1 38 38 ASN N N 15 121.497 . . . . . . . . . . . 4214 1 372 . 1 1 38 38 ASN H H 1 8.608 . . . . . . . . . . . 4214 1 373 . 1 1 38 38 ASN CA C 13 51.180 . . . . . . . . . . . 4214 1 374 . 1 1 38 38 ASN HA H 1 5.023 . . . . . . . . . . . 4214 1 375 . 1 1 38 38 ASN CB C 13 38.120 . . . . . . . . . . . 4214 1 376 . 1 1 38 38 ASN HB2 H 1 2.927 . . . . . . . . . . . 4214 1 377 . 1 1 38 38 ASN HB3 H 1 2.628 . . . . . . . . . . . 4214 1 378 . 1 1 38 38 ASN ND2 N 15 117.505 . . . . . . . . . . . 4214 1 379 . 1 1 38 38 ASN HD21 H 1 8.495 . . . . . . . . . . . 4214 1 380 . 1 1 38 38 ASN HD22 H 1 7.053 . . . . . . . . . . . 4214 1 381 . 1 1 39 39 PRO CD C 13 50.563 . . . . . . . . . . . 4214 1 382 . 1 1 39 39 PRO CA C 13 63.171 . . . . . . . . . . . 4214 1 383 . 1 1 39 39 PRO HA H 1 4.776 . . . . . . . . . . . 4214 1 384 . 1 1 39 39 PRO CB C 13 32.220 . . . . . . . . . . . 4214 1 385 . 1 1 39 39 PRO HB2 H 1 2.262 . . . . . . . . . . . 4214 1 386 . 1 1 39 39 PRO HB3 H 1 1.716 . . . . . . . . . . . 4214 1 387 . 1 1 39 39 PRO CG C 13 27.434 . . . . . . . . . . . 4214 1 388 . 1 1 39 39 PRO HG3 H 1 3.667 . . . . . . . . . . . 4214 1 389 . 1 1 39 39 PRO HD2 H 1 3.948 . . . . . . . . . . . 4214 1 390 . 1 1 39 39 PRO HD3 H 1 3.700 . . . . . . . . . . . 4214 1 391 . 1 1 40 40 ILE N N 15 124.595 . . . . . . . . . . . 4214 1 392 . 1 1 40 40 ILE H H 1 8.513 . . . . . . . . . . . 4214 1 393 . 1 1 40 40 ILE CA C 13 60.536 . . . . . . . . . . . 4214 1 394 . 1 1 40 40 ILE HA H 1 4.158 . . . . . . . . . . . 4214 1 395 . 1 1 40 40 ILE CB C 13 38.951 . . . . . . . . . . . 4214 1 396 . 1 1 40 40 ILE HB H 1 1.530 . . . . . . . . . . . 4214 1 397 . 1 1 40 40 ILE HG21 H 1 0.761 . . . . . . . . . . . 4214 1 398 . 1 1 40 40 ILE HG22 H 1 0.761 . . . . . . . . . . . 4214 1 399 . 1 1 40 40 ILE HG23 H 1 0.761 . . . . . . . . . . . 4214 1 400 . 1 1 40 40 ILE CG2 C 13 17.340 . . . . . . . . . . . 4214 1 401 . 1 1 40 40 ILE CG1 C 13 27.134 . . . . . . . . . . . 4214 1 402 . 1 1 40 40 ILE HG13 H 1 1.409 . . . . . . . . . . . 4214 1 403 . 1 1 40 40 ILE HG12 H 1 0.921 . . . . . . . . . . . 4214 1 404 . 1 1 40 40 ILE HD11 H 1 0.624 . . . . . . . . . . . 4214 1 405 . 1 1 40 40 ILE HD12 H 1 0.624 . . . . . . . . . . . 4214 1 406 . 1 1 40 40 ILE HD13 H 1 0.624 . . . . . . . . . . . 4214 1 407 . 1 1 40 40 ILE CD1 C 13 13.112 . . . . . . . . . . . 4214 1 408 . 1 1 41 41 LYS N N 15 125.975 . . . . . . . . . . . 4214 1 409 . 1 1 41 41 LYS H H 1 8.211 . . . . . . . . . . . 4214 1 410 . 1 1 41 41 LYS CA C 13 82.045 . . . . . . . . . . . 4214 1 411 . 1 1 41 41 LYS HA H 1 5.089 . . . . . . . . . . . 4214 1 412 . 1 1 41 41 LYS CB C 13 34.321 . . . . . . . . . . . 4214 1 413 . 1 1 41 41 LYS HB2 H 1 1.713 . . . . . . . . . . . 4214 1 414 . 1 1 41 41 LYS HB3 H 1 1.661 . . . . . . . . . . . 4214 1 415 . 1 1 41 41 LYS CG C 13 24.705 . . . . . . . . . . . 4214 1 416 . 1 1 41 41 LYS HG2 H 1 1.347 . . . . . . . . . . . 4214 1 417 . 1 1 41 41 LYS HG3 H 1 1.347 . . . . . . . . . . . 4214 1 418 . 1 1 41 41 LYS CD C 13 28.533 . . . . . . . . . . . 4214 1 419 . 1 1 41 41 LYS HD2 H 1 1.468 . . . . . . . . . . . 4214 1 420 . 1 1 41 41 LYS HD3 H 1 1.468 . . . . . . . . . . . 4214 1 421 . 1 1 41 41 LYS CE C 13 41.778 . . . . . . . . . . . 4214 1 422 . 1 1 41 41 LYS HE3 H 1 2.886 . . . . . . . . . . . 4214 1 423 . 1 1 41 41 LYS HE2 H 1 2.837 . . . . . . . . . . . 4214 1 424 . 1 1 42 42 ARG N N 15 118.500 . . . . . . . . . . . 4214 1 425 . 1 1 42 42 ARG H H 1 8.725 . . . . . . . . . . . 4214 1 426 . 1 1 42 42 ARG CA C 13 54.799 . . . . . . . . . . . 4214 1 427 . 1 1 42 42 ARG HA H 1 4.651 . . . . . . . . . . . 4214 1 428 . 1 1 42 42 ARG CB C 13 35.422 . . . . . . . . . . . 4214 1 429 . 1 1 42 42 ARG HB2 H 1 1.668 . . . . . . . . . . . 4214 1 430 . 1 1 42 42 ARG HB3 H 1 1.630 . . . . . . . . . . . 4214 1 431 . 1 1 42 42 ARG CG C 13 27.077 . . . . . . . . . . . 4214 1 432 . 1 1 42 42 ARG HG2 H 1 1.608 . . . . . . . . . . . 4214 1 433 . 1 1 42 42 ARG HG3 H 1 1.608 . . . . . . . . . . . 4214 1 434 . 1 1 42 42 ARG CD C 13 44.166 . . . . . . . . . . . 4214 1 435 . 1 1 42 42 ARG HD2 H 1 2.960 . . . . . . . . . . . 4214 1 436 . 1 1 42 42 ARG HD3 H 1 2.960 . . . . . . . . . . . 4214 1 437 . 1 1 43 43 ILE N N 15 120.824 . . . . . . . . . . . 4214 1 438 . 1 1 43 43 ILE H H 1 8.800 . . . . . . . . . . . 4214 1 439 . 1 1 43 43 ILE CA C 13 59.446 . . . . . . . . . . . 4214 1 440 . 1 1 43 43 ILE HA H 1 4.373 . . . . . . . . . . . 4214 1 441 . 1 1 43 43 ILE CB C 13 37.055 . . . . . . . . . . . 4214 1 442 . 1 1 43 43 ILE HB H 1 1.586 . . . . . . . . . . . 4214 1 443 . 1 1 43 43 ILE HG21 H 1 0.150 . . . . . . . . . . . 4214 1 444 . 1 1 43 43 ILE HG22 H 1 0.150 . . . . . . . . . . . 4214 1 445 . 1 1 43 43 ILE HG23 H 1 0.150 . . . . . . . . . . . 4214 1 446 . 1 1 43 43 ILE CG2 C 13 16.445 . . . . . . . . . . . 4214 1 447 . 1 1 43 43 ILE CG1 C 13 27.375 . . . . . . . . . . . 4214 1 448 . 1 1 43 43 ILE HG12 H 1 1.319 . . . . . . . . . . . 4214 1 449 . 1 1 43 43 ILE HG13 H 1 1.053 . . . . . . . . . . . 4214 1 450 . 1 1 43 43 ILE HD11 H 1 0.683 . . . . . . . . . . . 4214 1 451 . 1 1 43 43 ILE HD12 H 1 0.683 . . . . . . . . . . . 4214 1 452 . 1 1 43 43 ILE HD13 H 1 0.683 . . . . . . . . . . . 4214 1 453 . 1 1 43 43 ILE CD1 C 13 10.308 . . . . . . . . . . . 4214 1 454 . 1 1 44 44 GLN N N 15 125.687 . . . . . . . . . . . 4214 1 455 . 1 1 44 44 GLN H H 1 8.998 . . . . . . . . . . . 4214 1 456 . 1 1 44 44 GLN CA C 13 53.721 . . . . . . . . . . . 4214 1 457 . 1 1 44 44 GLN HA H 1 4.385 . . . . . . . . . . . 4214 1 458 . 1 1 44 44 GLN CB C 13 34.187 . . . . . . . . . . . 4214 1 459 . 1 1 44 44 GLN HB2 H 1 1.987 . . . . . . . . . . . 4214 1 460 . 1 1 44 44 GLN HB3 H 1 1.987 . . . . . . . . . . . 4214 1 461 . 1 1 44 44 GLN CG C 13 35.291 . . . . . . . . . . . 4214 1 462 . 1 1 44 44 GLN HG2 H 1 1.705 . . . . . . . . . . . 4214 1 463 . 1 1 44 44 GLN HG3 H 1 1.280 . . . . . . . . . . . 4214 1 464 . 1 1 44 44 GLN NE2 N 15 111.943 . . . . . . . . . . . 4214 1 465 . 1 1 44 44 GLN HE21 H 1 7.314 . . . . . . . . . . . 4214 1 466 . 1 1 44 44 GLN HE22 H 1 6.667 . . . . . . . . . . . 4214 1 467 . 1 1 45 45 TYR N N 15 128.068 . . . . . . . . . . . 4214 1 468 . 1 1 45 45 TYR H H 1 9.776 . . . . . . . . . . . 4214 1 469 . 1 1 45 45 TYR CA C 13 56.872 . . . . . . . . . . . 4214 1 470 . 1 1 45 45 TYR HA H 1 5.455 . . . . . . . . . . . 4214 1 471 . 1 1 45 45 TYR CB C 13 38.928 . . . . . . . . . . . 4214 1 472 . 1 1 45 45 TYR HB2 H 1 2.740 . . . . . . . . . . . 4214 1 473 . 1 1 45 45 TYR HB3 H 1 2.570 . . . . . . . . . . . 4214 1 474 . 1 1 45 45 TYR HD1 H 1 6.799 . . . . . . . . . . . 4214 1 475 . 1 1 45 45 TYR HE1 H 1 6.631 . . . . . . . . . . . 4214 1 476 . 1 1 46 46 GLU N N 15 126.015 . . . . . . . . . . . 4214 1 477 . 1 1 46 46 GLU H H 1 8.167 . . . . . . . . . . . 4214 1 478 . 1 1 46 46 GLU CA C 13 56.130 . . . . . . . . . . . 4214 1 479 . 1 1 46 46 GLU HA H 1 4.631 . . . . . . . . . . . 4214 1 480 . 1 1 46 46 GLU CB C 13 30.374 . . . . . . . . . . . 4214 1 481 . 1 1 46 46 GLU HB3 H 1 2.029 . . . . . . . . . . . 4214 1 482 . 1 1 46 46 GLU HB2 H 1 1.980 . . . . . . . . . . . 4214 1 483 . 1 1 46 46 GLU HG2 H 1 2.270 . . . . . . . . . . . 4214 1 484 . 1 1 46 46 GLU HG3 H 1 2.270 . . . . . . . . . . . 4214 1 485 . 1 1 47 47 ILE N N 15 118.588 . . . . . . . . . . . 4214 1 486 . 1 1 47 47 ILE H H 1 7.687 . . . . . . . . . . . 4214 1 487 . 1 1 47 47 ILE CA C 13 58.799 . . . . . . . . . . . 4214 1 488 . 1 1 47 47 ILE HA H 1 5.148 . . . . . . . . . . . 4214 1 489 . 1 1 47 47 ILE CB C 13 40.700 . . . . . . . . . . . 4214 1 490 . 1 1 47 47 ILE HB H 1 1.949 . . . . . . . . . . . 4214 1 491 . 1 1 47 47 ILE HG21 H 1 0.514 . . . . . . . . . . . 4214 1 492 . 1 1 47 47 ILE HG22 H 1 0.514 . . . . . . . . . . . 4214 1 493 . 1 1 47 47 ILE HG23 H 1 0.514 . . . . . . . . . . . 4214 1 494 . 1 1 47 47 ILE CG2 C 13 17.668 . . . . . . . . . . . 4214 1 495 . 1 1 47 47 ILE CG1 C 13 25.598 . . . . . . . . . . . 4214 1 496 . 1 1 47 47 ILE HG12 H 1 0.929 . . . . . . . . . . . 4214 1 497 . 1 1 47 47 ILE HG13 H 1 0.426 . . . . . . . . . . . 4214 1 498 . 1 1 47 47 ILE HD11 H 1 0.418 . . . . . . . . . . . 4214 1 499 . 1 1 47 47 ILE HD12 H 1 0.418 . . . . . . . . . . . 4214 1 500 . 1 1 47 47 ILE HD13 H 1 0.418 . . . . . . . . . . . 4214 1 501 . 1 1 47 47 ILE CD1 C 13 14.378 . . . . . . . . . . . 4214 1 502 . 1 1 48 48 LYS N N 15 118.663 . . . . . . . . . . . 4214 1 503 . 1 1 48 48 LYS H H 1 8.314 . . . . . . . . . . . 4214 1 504 . 1 1 48 48 LYS CA C 13 53.934 . . . . . . . . . . . 4214 1 505 . 1 1 48 48 LYS HA H 1 4.517 . . . . . . . . . . . 4214 1 506 . 1 1 48 48 LYS CB C 13 33.221 . . . . . . . . . . . 4214 1 507 . 1 1 48 48 LYS HB2 H 1 1.613 . . . . . . . . . . . 4214 1 508 . 1 1 48 48 LYS HB3 H 1 1.211 . . . . . . . . . . . 4214 1 509 . 1 1 48 48 LYS CG C 13 24.248 . . . . . . . . . . . 4214 1 510 . 1 1 48 48 LYS HG2 H 1 1.156 . . . . . . . . . . . 4214 1 511 . 1 1 48 48 LYS CD C 13 28.279 . . . . . . . . . . . 4214 1 512 . 1 1 48 48 LYS HD2 H 1 1.583 . . . . . . . . . . . 4214 1 513 . 1 1 48 48 LYS HD3 H 1 1.583 . . . . . . . . . . . 4214 1 514 . 1 1 48 48 LYS CE C 13 41.868 . . . . . . . . . . . 4214 1 515 . 1 1 48 48 LYS HE2 H 1 2.859 . . . . . . . . . . . 4214 1 516 . 1 1 48 48 LYS HE3 H 1 2.859 . . . . . . . . . . . 4214 1 517 . 1 1 49 49 GLN N N 15 130.165 . . . . . . . . . . . 4214 1 518 . 1 1 49 49 GLN H H 1 9.261 . . . . . . . . . . . 4214 1 519 . 1 1 49 49 GLN CA C 13 56.874 . . . . . . . . . . . 4214 1 520 . 1 1 49 49 GLN HA H 1 3.887 . . . . . . . . . . . 4214 1 521 . 1 1 49 49 GLN HB2 H 1 1.942 . . . . . . . . . . . 4214 1 522 . 1 1 49 49 GLN HB3 H 1 1.713 . . . . . . . . . . . 4214 1 523 . 1 1 49 49 GLN CG C 13 13.427 . . . . . . . . . . . 4214 1 524 . 1 1 49 49 GLN HG2 H 1 1.719 . . . . . . . . . . . 4214 1 525 . 1 1 49 49 GLN HG3 H 1 1.611 . . . . . . . . . . . 4214 1 526 . 1 1 49 49 GLN NE2 N 15 110.756 . . . . . . . . . . . 4214 1 527 . 1 1 49 49 GLN HE22 H 1 7.189 . . . . . . . . . . . 4214 1 528 . 1 1 49 49 GLN HE21 H 1 6.543 . . . . . . . . . . . 4214 1 529 . 1 1 50 50 ILE N N 15 130.565 . . . . . . . . . . . 4214 1 530 . 1 1 50 50 ILE H H 1 8.587 . . . . . . . . . . . 4214 1 531 . 1 1 50 50 ILE CA C 13 62.707 . . . . . . . . . . . 4214 1 532 . 1 1 50 50 ILE HA H 1 3.839 . . . . . . . . . . . 4214 1 533 . 1 1 50 50 ILE CB C 13 38.268 . . . . . . . . . . . 4214 1 534 . 1 1 50 50 ILE HB H 1 0.994 . . . . . . . . . . . 4214 1 535 . 1 1 50 50 ILE HG21 H 1 0.543 . . . . . . . . . . . 4214 1 536 . 1 1 50 50 ILE HG22 H 1 0.543 . . . . . . . . . . . 4214 1 537 . 1 1 50 50 ILE HG23 H 1 0.543 . . . . . . . . . . . 4214 1 538 . 1 1 50 50 ILE CG2 C 13 15.954 . . . . . . . . . . . 4214 1 539 . 1 1 50 50 ILE CG1 C 13 27.524 . . . . . . . . . . . 4214 1 540 . 1 1 50 50 ILE HG12 H 1 1.416 . . . . . . . . . . . 4214 1 541 . 1 1 50 50 ILE HG13 H 1 1.017 . . . . . . . . . . . 4214 1 542 . 1 1 50 50 ILE HD11 H 1 0.533 . . . . . . . . . . . 4214 1 543 . 1 1 50 50 ILE HD12 H 1 0.533 . . . . . . . . . . . 4214 1 544 . 1 1 50 50 ILE HD13 H 1 0.533 . . . . . . . . . . . 4214 1 545 . 1 1 50 50 ILE CD1 C 13 12.484 . . . . . . . . . . . 4214 1 546 . 1 1 51 51 LYS N N 15 116.745 . . . . . . . . . . . 4214 1 547 . 1 1 51 51 LYS H H 1 7.303 . . . . . . . . . . . 4214 1 548 . 1 1 51 51 LYS CA C 13 55.706 . . . . . . . . . . . 4214 1 549 . 1 1 51 51 LYS HA H 1 4.115 . . . . . . . . . . . 4214 1 550 . 1 1 51 51 LYS CB C 13 36.084 . . . . . . . . . . . 4214 1 551 . 1 1 51 51 LYS HB3 H 1 1.487 . . . . . . . . . . . 4214 1 552 . 1 1 51 51 LYS HB2 H 1 0.983 . . . . . . . . . . . 4214 1 553 . 1 1 51 51 LYS CG C 13 24.785 . . . . . . . . . . . 4214 1 554 . 1 1 51 51 LYS HG2 H 1 0.535 . . . . . . . . . . . 4214 1 555 . 1 1 51 51 LYS HG3 H 1 0.421 . . . . . . . . . . . 4214 1 556 . 1 1 51 51 LYS CD C 13 28.336 . . . . . . . . . . . 4214 1 557 . 1 1 51 51 LYS HD2 H 1 1.404 . . . . . . . . . . . 4214 1 558 . 1 1 51 51 LYS HD3 H 1 1.404 . . . . . . . . . . . 4214 1 559 . 1 1 51 51 LYS CE C 13 42.017 . . . . . . . . . . . 4214 1 560 . 1 1 51 51 LYS HE2 H 1 2.768 . . . . . . . . . . . 4214 1 561 . 1 1 51 51 LYS HE3 H 1 2.633 . . . . . . . . . . . 4214 1 562 . 1 1 52 52 MET N N 15 126.787 . . . . . . . . . . . 4214 1 563 . 1 1 52 52 MET H H 1 8.779 . . . . . . . . . . . 4214 1 564 . 1 1 52 52 MET CA C 13 54.752 . . . . . . . . . . . 4214 1 565 . 1 1 52 52 MET HA H 1 4.636 . . . . . . . . . . . 4214 1 566 . 1 1 52 52 MET HB2 H 1 1.848 . . . . . . . . . . . 4214 1 567 . 1 1 52 52 MET HB3 H 1 1.848 . . . . . . . . . . . 4214 1 568 . 1 1 53 53 PHE N N 15 126.618 . . . . . . . . . . . 4214 1 569 . 1 1 53 53 PHE H H 1 8.664 . . . . . . . . . . . 4214 1 570 . 1 1 53 53 PHE CA C 13 59.339 . . . . . . . . . . . 4214 1 571 . 1 1 53 53 PHE HA H 1 4.484 . . . . . . . . . . . 4214 1 572 . 1 1 53 53 PHE CB C 13 39.859 . . . . . . . . . . . 4214 1 573 . 1 1 53 53 PHE HB3 H 1 3.378 . . . . . . . . . . . 4214 1 574 . 1 1 53 53 PHE HB2 H 1 2.444 . . . . . . . . . . . 4214 1 575 . 1 1 53 53 PHE HD1 H 1 7.038 . . . . . . . . . . . 4214 1 576 . 1 1 53 53 PHE HD2 H 1 7.038 . . . . . . . . . . . 4214 1 577 . 1 1 54 54 LYS N N 15 118.817 . . . . . . . . . . . 4214 1 578 . 1 1 54 54 LYS H H 1 7.700 . . . . . . . . . . . 4214 1 579 . 1 1 54 54 LYS CA C 13 56.089 . . . . . . . . . . . 4214 1 580 . 1 1 54 54 LYS HA H 1 4.479 . . . . . . . . . . . 4214 1 581 . 1 1 54 54 LYS CB C 13 36.309 . . . . . . . . . . . 4214 1 582 . 1 1 54 54 LYS HB2 H 1 1.470 . . . . . . . . . . . 4214 1 583 . 1 1 54 54 LYS HB3 H 1 1.409 . . . . . . . . . . . 4214 1 584 . 1 1 54 54 LYS HG2 H 1 1.828 . . . . . . . . . . . 4214 1 585 . 1 1 54 54 LYS HG3 H 1 1.204 . . . . . . . . . . . 4214 1 586 . 1 1 54 54 LYS HD2 H 1 1.343 . . . . . . . . . . . 4214 1 587 . 1 1 55 55 GLY N N 15 113.507 . . . . . . . . . . . 4214 1 588 . 1 1 55 55 GLY H H 1 8.445 . . . . . . . . . . . 4214 1 589 . 1 1 55 55 GLY CA C 13 45.785 . . . . . . . . . . . 4214 1 590 . 1 1 55 55 GLY HA2 H 1 5.058 . . . . . . . . . . . 4214 1 591 . 1 1 55 55 GLY HA3 H 1 4.210 . . . . . . . . . . . 4214 1 592 . 1 1 56 56 PRO CD C 13 49.948 . . . . . . . . . . . 4214 1 593 . 1 1 56 56 PRO CA C 13 62.001 . . . . . . . . . . . 4214 1 594 . 1 1 56 56 PRO HA H 1 4.635 . . . . . . . . . . . 4214 1 595 . 1 1 56 56 PRO CB C 13 33.064 . . . . . . . . . . . 4214 1 596 . 1 1 56 56 PRO HB3 H 1 2.312 . . . . . . . . . . . 4214 1 597 . 1 1 56 56 PRO HB2 H 1 2.249 . . . . . . . . . . . 4214 1 598 . 1 1 56 56 PRO CG C 13 26.120 . . . . . . . . . . . 4214 1 599 . 1 1 56 56 PRO HG3 H 1 2.106 . . . . . . . . . . . 4214 1 600 . 1 1 56 56 PRO HG2 H 1 2.086 . . . . . . . . . . . 4214 1 601 . 1 1 56 56 PRO HD2 H 1 3.456 . . . . . . . . . . . 4214 1 602 . 1 1 56 56 PRO HD3 H 1 3.456 . . . . . . . . . . . 4214 1 603 . 1 1 57 57 GLU N N 15 115.638 . . . . . . . . . . . 4214 1 604 . 1 1 57 57 GLU H H 1 8.146 . . . . . . . . . . . 4214 1 605 . 1 1 57 57 GLU CA C 13 58.084 . . . . . . . . . . . 4214 1 606 . 1 1 57 57 GLU HA H 1 3.994 . . . . . . . . . . . 4214 1 607 . 1 1 57 57 GLU CB C 13 29.324 . . . . . . . . . . . 4214 1 608 . 1 1 57 57 GLU HB2 H 1 2.045 . . . . . . . . . . . 4214 1 609 . 1 1 57 57 GLU HB3 H 1 1.953 . . . . . . . . . . . 4214 1 610 . 1 1 57 57 GLU CG C 13 36.498 . . . . . . . . . . . 4214 1 611 . 1 1 57 57 GLU HG2 H 1 2.297 . . . . . . . . . . . 4214 1 612 . 1 1 57 57 GLU HG3 H 1 2.250 . . . . . . . . . . . 4214 1 613 . 1 1 58 58 LYS N N 15 118.810 . . . . . . . . . . . 4214 1 614 . 1 1 58 58 LYS H H 1 7.260 . . . . . . . . . . . 4214 1 615 . 1 1 58 58 LYS CA C 13 55.323 . . . . . . . . . . . 4214 1 616 . 1 1 58 58 LYS HA H 1 4.334 . . . . . . . . . . . 4214 1 617 . 1 1 58 58 LYS CB C 13 32.752 . . . . . . . . . . . 4214 1 618 . 1 1 58 58 LYS HB3 H 1 1.746 . . . . . . . . . . . 4214 1 619 . 1 1 58 58 LYS HB2 H 1 1.659 . . . . . . . . . . . 4214 1 620 . 1 1 58 58 LYS CG C 13 24.936 . . . . . . . . . . . 4214 1 621 . 1 1 58 58 LYS HG2 H 1 1.387 . . . . . . . . . . . 4214 1 622 . 1 1 58 58 LYS HG3 H 1 1.387 . . . . . . . . . . . 4214 1 623 . 1 1 58 58 LYS HD3 H 1 2.915 . . . . . . . . . . . 4214 1 624 . 1 1 58 58 LYS CE C 13 42.091 . . . . . . . . . . . 4214 1 625 . 1 1 58 58 LYS HE2 H 1 2.997 . . . . . . . . . . . 4214 1 626 . 1 1 58 58 LYS HE3 H 1 2.912 . . . . . . . . . . . 4214 1 627 . 1 1 59 59 ASP N N 15 123.066 . . . . . . . . . . . 4214 1 628 . 1 1 59 59 ASP H H 1 8.017 . . . . . . . . . . . 4214 1 629 . 1 1 59 59 ASP CA C 13 54.447 . . . . . . . . . . . 4214 1 630 . 1 1 59 59 ASP HA H 1 4.325 . . . . . . . . . . . 4214 1 631 . 1 1 59 59 ASP CB C 13 40.789 . . . . . . . . . . . 4214 1 632 . 1 1 59 59 ASP HB3 H 1 2.313 . . . . . . . . . . . 4214 1 633 . 1 1 59 59 ASP HB2 H 1 2.251 . . . . . . . . . . . 4214 1 634 . 1 1 60 60 ILE N N 15 119.602 . . . . . . . . . . . 4214 1 635 . 1 1 60 60 ILE H H 1 8.304 . . . . . . . . . . . 4214 1 636 . 1 1 60 60 ILE CA C 13 59.104 . . . . . . . . . . . 4214 1 637 . 1 1 60 60 ILE HA H 1 3.555 . . . . . . . . . . . 4214 1 638 . 1 1 60 60 ILE CB C 13 34.712 . . . . . . . . . . . 4214 1 639 . 1 1 60 60 ILE HB H 1 1.965 . . . . . . . . . . . 4214 1 640 . 1 1 60 60 ILE HG21 H 1 0.693 . . . . . . . . . . . 4214 1 641 . 1 1 60 60 ILE HG22 H 1 0.693 . . . . . . . . . . . 4214 1 642 . 1 1 60 60 ILE HG23 H 1 0.693 . . . . . . . . . . . 4214 1 643 . 1 1 60 60 ILE CG2 C 13 18.570 . . . . . . . . . . . 4214 1 644 . 1 1 60 60 ILE CG1 C 13 26.641 . . . . . . . . . . . 4214 1 645 . 1 1 60 60 ILE HG12 H 1 1.778 . . . . . . . . . . . 4214 1 646 . 1 1 60 60 ILE HG13 H 1 1.287 . . . . . . . . . . . 4214 1 647 . 1 1 60 60 ILE HD11 H 1 0.625 . . . . . . . . . . . 4214 1 648 . 1 1 60 60 ILE HD12 H 1 0.625 . . . . . . . . . . . 4214 1 649 . 1 1 60 60 ILE HD13 H 1 0.625 . . . . . . . . . . . 4214 1 650 . 1 1 60 60 ILE CD1 C 13 30.209 . . . . . . . . . . . 4214 1 651 . 1 1 61 61 GLU N N 15 124.595 . . . . . . . . . . . 4214 1 652 . 1 1 61 61 GLU H H 1 8.824 . . . . . . . . . . . 4214 1 653 . 1 1 61 61 GLU CA C 13 56.676 . . . . . . . . . . . 4214 1 654 . 1 1 61 61 GLU HA H 1 4.127 . . . . . . . . . . . 4214 1 655 . 1 1 61 61 GLU CB C 13 33.533 . . . . . . . . . . . 4214 1 656 . 1 1 61 61 GLU HB2 H 1 1.660 . . . . . . . . . . . 4214 1 657 . 1 1 61 61 GLU HB3 H 1 1.509 . . . . . . . . . . . 4214 1 658 . 1 1 61 61 GLU CG C 13 36.576 . . . . . . . . . . . 4214 1 659 . 1 1 61 61 GLU HG2 H 1 2.000 . . . . . . . . . . . 4214 1 660 . 1 1 61 61 GLU HG3 H 1 1.814 . . . . . . . . . . . 4214 1 661 . 1 1 62 62 PHE N N 15 115.233 . . . . . . . . . . . 4214 1 662 . 1 1 62 62 PHE H H 1 7.742 . . . . . . . . . . . 4214 1 663 . 1 1 62 62 PHE CA C 13 55.831 . . . . . . . . . . . 4214 1 664 . 1 1 62 62 PHE HA H 1 5.629 . . . . . . . . . . . 4214 1 665 . 1 1 62 62 PHE CB C 13 45.215 . . . . . . . . . . . 4214 1 666 . 1 1 62 62 PHE HB2 H 1 2.606 . . . . . . . . . . . 4214 1 667 . 1 1 62 62 PHE HB3 H 1 2.544 . . . . . . . . . . . 4214 1 668 . 1 1 62 62 PHE HD1 H 1 7.009 . . . . . . . . . . . 4214 1 669 . 1 1 62 62 PHE HE1 H 1 7.222 . . . . . . . . . . . 4214 1 670 . 1 1 63 63 ILE N N 15 118.899 . . . . . . . . . . . 4214 1 671 . 1 1 63 63 ILE H H 1 8.741 . . . . . . . . . . . 4214 1 672 . 1 1 63 63 ILE CA C 13 59.883 . . . . . . . . . . . 4214 1 673 . 1 1 63 63 ILE HA H 1 4.696 . . . . . . . . . . . 4214 1 674 . 1 1 63 63 ILE CB C 13 41.218 . . . . . . . . . . . 4214 1 675 . 1 1 63 63 ILE HB H 1 1.456 . . . . . . . . . . . 4214 1 676 . 1 1 63 63 ILE HG21 H 1 0.807 . . . . . . . . . . . 4214 1 677 . 1 1 63 63 ILE HG22 H 1 0.807 . . . . . . . . . . . 4214 1 678 . 1 1 63 63 ILE HG23 H 1 0.807 . . . . . . . . . . . 4214 1 679 . 1 1 63 63 ILE CG2 C 13 18.321 . . . . . . . . . . . 4214 1 680 . 1 1 63 63 ILE HG12 H 1 1.498 . . . . . . . . . . . 4214 1 681 . 1 1 63 63 ILE HG13 H 1 0.919 . . . . . . . . . . . 4214 1 682 . 1 1 63 63 ILE HD11 H 1 0.614 . . . . . . . . . . . 4214 1 683 . 1 1 63 63 ILE HD12 H 1 0.614 . . . . . . . . . . . 4214 1 684 . 1 1 63 63 ILE HD13 H 1 0.614 . . . . . . . . . . . 4214 1 685 . 1 1 63 63 ILE CD1 C 13 14.967 . . . . . . . . . . . 4214 1 686 . 1 1 64 64 TYR N N 15 125.263 . . . . . . . . . . . 4214 1 687 . 1 1 64 64 TYR H H 1 9.171 . . . . . . . . . . . 4214 1 688 . 1 1 64 64 TYR CA C 13 56.178 . . . . . . . . . . . 4214 1 689 . 1 1 64 64 TYR HA H 1 5.943 . . . . . . . . . . . 4214 1 690 . 1 1 64 64 TYR CB C 13 42.611 . . . . . . . . . . . 4214 1 691 . 1 1 64 64 TYR HB3 H 1 2.874 . . . . . . . . . . . 4214 1 692 . 1 1 64 64 TYR HD1 H 1 6.969 . . . . . . . . . . . 4214 1 693 . 1 1 64 64 TYR HD2 H 1 6.969 . . . . . . . . . . . 4214 1 694 . 1 1 65 65 THR N N 15 113.672 . . . . . . . . . . . 4214 1 695 . 1 1 65 65 THR H H 1 8.858 . . . . . . . . . . . 4214 1 696 . 1 1 65 65 THR CA C 13 60.443 . . . . . . . . . . . 4214 1 697 . 1 1 65 65 THR HA H 1 4.792 . . . . . . . . . . . 4214 1 698 . 1 1 65 65 THR CB C 13 71.280 . . . . . . . . . . . 4214 1 699 . 1 1 65 65 THR HB H 1 4.139 . . . . . . . . . . . 4214 1 700 . 1 1 65 65 THR HG21 H 1 1.480 . . . . . . . . . . . 4214 1 701 . 1 1 65 65 THR HG22 H 1 1.480 . . . . . . . . . . . 4214 1 702 . 1 1 65 65 THR HG23 H 1 1.480 . . . . . . . . . . . 4214 1 703 . 1 1 66 66 ALA N N 15 127.328 . . . . . . . . . . . 4214 1 704 . 1 1 66 66 ALA H H 1 8.251 . . . . . . . . . . . 4214 1 705 . 1 1 66 66 ALA CA C 13 51.014 . . . . . . . . . . . 4214 1 706 . 1 1 66 66 ALA HA H 1 4.852 . . . . . . . . . . . 4214 1 707 . 1 1 66 66 ALA HB1 H 1 1.481 . . . . . . . . . . . 4214 1 708 . 1 1 66 66 ALA HB2 H 1 1.481 . . . . . . . . . . . 4214 1 709 . 1 1 66 66 ALA HB3 H 1 1.481 . . . . . . . . . . . 4214 1 710 . 1 1 66 66 ALA CB C 13 18.544 . . . . . . . . . . . 4214 1 711 . 1 1 67 67 PRO CD C 13 50.945 . . . . . . . . . . . 4214 1 712 . 1 1 67 67 PRO CA C 13 64.079 . . . . . . . . . . . 4214 1 713 . 1 1 67 67 PRO HA H 1 4.362 . . . . . . . . . . . 4214 1 714 . 1 1 67 67 PRO CB C 13 32.348 . . . . . . . . . . . 4214 1 715 . 1 1 67 67 PRO HB2 H 1 2.114 . . . . . . . . . . . 4214 1 716 . 1 1 67 67 PRO HB3 H 1 2.057 . . . . . . . . . . . 4214 1 717 . 1 1 67 67 PRO CG C 13 27.852 . . . . . . . . . . . 4214 1 718 . 1 1 67 67 PRO HG2 H 1 1.965 . . . . . . . . . . . 4214 1 719 . 1 1 67 67 PRO HG3 H 1 1.768 . . . . . . . . . . . 4214 1 720 . 1 1 67 67 PRO HD3 H 1 3.993 . . . . . . . . . . . 4214 1 721 . 1 1 67 67 PRO HD2 H 1 3.665 . . . . . . . . . . . 4214 1 722 . 1 1 68 68 SER CA C 13 57.428 . . . . . . . . . . . 4214 1 723 . 1 1 68 68 SER HA H 1 4.689 . . . . . . . . . . . 4214 1 724 . 1 1 68 68 SER CB C 13 65.109 . . . . . . . . . . . 4214 1 725 . 1 1 68 68 SER HB2 H 1 4.078 . . . . . . . . . . . 4214 1 726 . 1 1 68 68 SER HB3 H 1 3.786 . . . . . . . . . . . 4214 1 727 . 1 1 69 69 SER CA C 13 60.242 . . . . . . . . . . . 4214 1 728 . 1 1 69 69 SER HA H 1 4.487 . . . . . . . . . . . 4214 1 729 . 1 1 69 69 SER CB C 13 40.393 . . . . . . . . . . . 4214 1 730 . 1 1 69 69 SER HB2 H 1 3.996 . . . . . . . . . . . 4214 1 731 . 1 1 69 69 SER HB3 H 1 3.996 . . . . . . . . . . . 4214 1 732 . 1 1 70 70 ALA CA C 13 54.291 . . . . . . . . . . . 4214 1 733 . 1 1 70 70 ALA HA H 1 4.291 . . . . . . . . . . . 4214 1 734 . 1 1 70 70 ALA HB1 H 1 1.491 . . . . . . . . . . . 4214 1 735 . 1 1 70 70 ALA HB2 H 1 1.491 . . . . . . . . . . . 4214 1 736 . 1 1 70 70 ALA HB3 H 1 1.491 . . . . . . . . . . . 4214 1 737 . 1 1 70 70 ALA CB C 13 18.481 . . . . . . . . . . . 4214 1 738 . 1 1 71 71 VAL N N 15 109.303 . . . . . . . . . . . 4214 1 739 . 1 1 71 71 VAL H H 1 7.090 . . . . . . . . . . . 4214 1 740 . 1 1 71 71 VAL CA C 13 60.503 . . . . . . . . . . . 4214 1 741 . 1 1 71 71 VAL HA H 1 4.613 . . . . . . . . . . . 4214 1 742 . 1 1 71 71 VAL CB C 13 30.201 . . . . . . . . . . . 4214 1 743 . 1 1 71 71 VAL HB H 1 2.493 . . . . . . . . . . . 4214 1 744 . 1 1 71 71 VAL HG21 H 1 0.993 . . . . . . . . . . . 4214 1 745 . 1 1 71 71 VAL HG22 H 1 0.993 . . . . . . . . . . . 4214 1 746 . 1 1 71 71 VAL HG23 H 1 0.993 . . . . . . . . . . . 4214 1 747 . 1 1 71 71 VAL HG11 H 1 0.928 . . . . . . . . . . . 4214 1 748 . 1 1 71 71 VAL HG12 H 1 0.928 . . . . . . . . . . . 4214 1 749 . 1 1 71 71 VAL HG13 H 1 0.928 . . . . . . . . . . . 4214 1 750 . 1 1 71 71 VAL CG1 C 13 19.518 . . . . . . . . . . . 4214 1 751 . 1 1 71 71 VAL CG2 C 13 21.486 . . . . . . . . . . . 4214 1 752 . 1 1 72 72 CYS N N 15 111.706 . . . . . . . . . . . 4214 1 753 . 1 1 72 72 CYS H H 1 8.007 . . . . . . . . . . . 4214 1 754 . 1 1 72 72 CYS CA C 13 56.180 . . . . . . . . . . . 4214 1 755 . 1 1 72 72 CYS HA H 1 4.254 . . . . . . . . . . . 4214 1 756 . 1 1 72 72 CYS CB C 13 39.609 . . . . . . . . . . . 4214 1 757 . 1 1 72 72 CYS HB2 H 1 3.577 . . . . . . . . . . . 4214 1 758 . 1 1 72 72 CYS HB3 H 1 3.506 . . . . . . . . . . . 4214 1 759 . 1 1 73 73 GLY N N 15 109.988 . . . . . . . . . . . 4214 1 760 . 1 1 73 73 GLY H H 1 8.578 . . . . . . . . . . . 4214 1 761 . 1 1 73 73 GLY CA C 13 45.487 . . . . . . . . . . . 4214 1 762 . 1 1 73 73 GLY HA2 H 1 4.356 . . . . . . . . . . . 4214 1 763 . 1 1 73 73 GLY HA3 H 1 3.554 . . . . . . . . . . . 4214 1 764 . 1 1 74 74 VAL N N 15 118.806 . . . . . . . . . . . 4214 1 765 . 1 1 74 74 VAL H H 1 7.557 . . . . . . . . . . . 4214 1 766 . 1 1 74 74 VAL CA C 13 60.906 . . . . . . . . . . . 4214 1 767 . 1 1 74 74 VAL HA H 1 4.116 . . . . . . . . . . . 4214 1 768 . 1 1 74 74 VAL CB C 13 34.499 . . . . . . . . . . . 4214 1 769 . 1 1 74 74 VAL HB H 1 1.628 . . . . . . . . . . . 4214 1 770 . 1 1 74 74 VAL HG21 H 1 0.672 . . . . . . . . . . . 4214 1 771 . 1 1 74 74 VAL HG22 H 1 0.672 . . . . . . . . . . . 4214 1 772 . 1 1 74 74 VAL HG23 H 1 0.672 . . . . . . . . . . . 4214 1 773 . 1 1 74 74 VAL HG11 H 1 0.616 . . . . . . . . . . . 4214 1 774 . 1 1 74 74 VAL HG12 H 1 0.616 . . . . . . . . . . . 4214 1 775 . 1 1 74 74 VAL HG13 H 1 0.616 . . . . . . . . . . . 4214 1 776 . 1 1 74 74 VAL CG1 C 13 20.839 . . . . . . . . . . . 4214 1 777 . 1 1 74 74 VAL CG2 C 13 20.647 . . . . . . . . . . . 4214 1 778 . 1 1 75 75 SER N N 15 121.107 . . . . . . . . . . . 4214 1 779 . 1 1 75 75 SER H H 1 8.283 . . . . . . . . . . . 4214 1 780 . 1 1 75 75 SER CA C 13 56.778 . . . . . . . . . . . 4214 1 781 . 1 1 75 75 SER HA H 1 4.745 . . . . . . . . . . . 4214 1 782 . 1 1 75 75 SER CB C 13 63.721 . . . . . . . . . . . 4214 1 783 . 1 1 75 75 SER HB2 H 1 3.736 . . . . . . . . . . . 4214 1 784 . 1 1 75 75 SER HB3 H 1 3.692 . . . . . . . . . . . 4214 1 785 . 1 1 76 76 LEU N N 15 123.850 . . . . . . . . . . . 4214 1 786 . 1 1 76 76 LEU H H 1 7.332 . . . . . . . . . . . 4214 1 787 . 1 1 76 76 LEU CA C 13 52.416 . . . . . . . . . . . 4214 1 788 . 1 1 76 76 LEU HA H 1 4.154 . . . . . . . . . . . 4214 1 789 . 1 1 76 76 LEU CB C 13 42.652 . . . . . . . . . . . 4214 1 790 . 1 1 76 76 LEU HB3 H 1 0.528 . . . . . . . . . . . 4214 1 791 . 1 1 76 76 LEU HB2 H 1 0.435 . . . . . . . . . . . 4214 1 792 . 1 1 76 76 LEU CG C 13 25.943 . . . . . . . . . . . 4214 1 793 . 1 1 76 76 LEU HG H 1 0.590 . . . . . . . . . . . 4214 1 794 . 1 1 76 76 LEU CD1 C 13 24.045 . . . . . . . . . . . 4214 1 795 . 1 1 76 76 LEU CD2 C 13 20.608 . . . . . . . . . . . 4214 1 796 . 1 1 77 77 ASP N N 15 120.915 . . . . . . . . . . . 4214 1 797 . 1 1 77 77 ASP H H 1 8.147 . . . . . . . . . . . 4214 1 798 . 1 1 77 77 ASP CA C 13 54.299 . . . . . . . . . . . 4214 1 799 . 1 1 77 77 ASP HA H 1 4.577 . . . . . . . . . . . 4214 1 800 . 1 1 77 77 ASP CB C 13 41.463 . . . . . . . . . . . 4214 1 801 . 1 1 77 77 ASP HB2 H 1 2.818 . . . . . . . . . . . 4214 1 802 . 1 1 77 77 ASP HB3 H 1 2.595 . . . . . . . . . . . 4214 1 803 . 1 1 78 78 VAL N N 15 122.941 . . . . . . . . . . . 4214 1 804 . 1 1 78 78 VAL H H 1 8.184 . . . . . . . . . . . 4214 1 805 . 1 1 78 78 VAL CA C 13 61.788 . . . . . . . . . . . 4214 1 806 . 1 1 78 78 VAL HA H 1 4.297 . . . . . . . . . . . 4214 1 807 . 1 1 78 78 VAL CB C 13 32.027 . . . . . . . . . . . 4214 1 808 . 1 1 78 78 VAL HB H 1 2.064 . . . . . . . . . . . 4214 1 809 . 1 1 78 78 VAL HG11 H 1 0.933 . . . . . . . . . . . 4214 1 810 . 1 1 78 78 VAL HG12 H 1 0.933 . . . . . . . . . . . 4214 1 811 . 1 1 78 78 VAL HG13 H 1 0.933 . . . . . . . . . . . 4214 1 812 . 1 1 78 78 VAL HG21 H 1 0.814 . . . . . . . . . . . 4214 1 813 . 1 1 78 78 VAL HG22 H 1 0.814 . . . . . . . . . . . 4214 1 814 . 1 1 78 78 VAL HG23 H 1 0.814 . . . . . . . . . . . 4214 1 815 . 1 1 78 78 VAL CG1 C 13 20.675 . . . . . . . . . . . 4214 1 816 . 1 1 78 78 VAL CG2 C 13 21.566 . . . . . . . . . . . 4214 1 817 . 1 1 79 79 GLY N N 15 111.116 . . . . . . . . . . . 4214 1 818 . 1 1 79 79 GLY H H 1 8.612 . . . . . . . . . . . 4214 1 819 . 1 1 79 79 GLY CA C 13 46.221 . . . . . . . . . . . 4214 1 820 . 1 1 79 79 GLY HA2 H 1 4.058 . . . . . . . . . . . 4214 1 821 . 1 1 79 79 GLY HA3 H 1 3.920 . . . . . . . . . . . 4214 1 822 . 1 1 80 80 GLY N N 15 108.307 . . . . . . . . . . . 4214 1 823 . 1 1 80 80 GLY H H 1 8.439 . . . . . . . . . . . 4214 1 824 . 1 1 80 80 GLY CA C 13 45.243 . . . . . . . . . . . 4214 1 825 . 1 1 80 80 GLY HA2 H 1 3.971 . . . . . . . . . . . 4214 1 826 . 1 1 80 80 GLY HA3 H 1 3.887 . . . . . . . . . . . 4214 1 827 . 1 1 81 81 LYS N N 15 118.903 . . . . . . . . . . . 4214 1 828 . 1 1 81 81 LYS H H 1 8.170 . . . . . . . . . . . 4214 1 829 . 1 1 81 81 LYS CA C 13 56.157 . . . . . . . . . . . 4214 1 830 . 1 1 81 81 LYS HA H 1 4.309 . . . . . . . . . . . 4214 1 831 . 1 1 81 81 LYS CB C 13 32.172 . . . . . . . . . . . 4214 1 832 . 1 1 81 81 LYS HB2 H 1 1.780 . . . . . . . . . . . 4214 1 833 . 1 1 81 81 LYS HB3 H 1 1.780 . . . . . . . . . . . 4214 1 834 . 1 1 81 81 LYS CG C 13 24.802 . . . . . . . . . . . 4214 1 835 . 1 1 81 81 LYS HG2 H 1 1.361 . . . . . . . . . . . 4214 1 836 . 1 1 81 81 LYS HG3 H 1 1.361 . . . . . . . . . . . 4214 1 837 . 1 1 81 81 LYS CD C 13 28.907 . . . . . . . . . . . 4214 1 838 . 1 1 81 81 LYS HD2 H 1 1.719 . . . . . . . . . . . 4214 1 839 . 1 1 81 81 LYS HD3 H 1 1.635 . . . . . . . . . . . 4214 1 840 . 1 1 81 81 LYS CE C 13 41.955 . . . . . . . . . . . 4214 1 841 . 1 1 81 81 LYS HE2 H 1 3.003 . . . . . . . . . . . 4214 1 842 . 1 1 81 81 LYS HE3 H 1 3.003 . . . . . . . . . . . 4214 1 843 . 1 1 82 82 LYS N N 15 119.883 . . . . . . . . . . . 4214 1 844 . 1 1 82 82 LYS H H 1 7.672 . . . . . . . . . . . 4214 1 845 . 1 1 82 82 LYS CA C 13 56.542 . . . . . . . . . . . 4214 1 846 . 1 1 82 82 LYS HA H 1 4.117 . . . . . . . . . . . 4214 1 847 . 1 1 82 82 LYS CB C 13 33.478 . . . . . . . . . . . 4214 1 848 . 1 1 82 82 LYS HB2 H 1 1.661 . . . . . . . . . . . 4214 1 849 . 1 1 82 82 LYS HB3 H 1 1.583 . . . . . . . . . . . 4214 1 850 . 1 1 82 82 LYS CG C 13 24.440 . . . . . . . . . . . 4214 1 851 . 1 1 82 82 LYS HG2 H 1 1.202 . . . . . . . . . . . 4214 1 852 . 1 1 82 82 LYS HG3 H 1 1.041 . . . . . . . . . . . 4214 1 853 . 1 1 82 82 LYS HD2 H 1 1.673 . . . . . . . . . . . 4214 1 854 . 1 1 82 82 LYS HD3 H 1 1.673 . . . . . . . . . . . 4214 1 855 . 1 1 82 82 LYS CE C 13 41.371 . . . . . . . . . . . 4214 1 856 . 1 1 82 82 LYS HE2 H 1 2.873 . . . . . . . . . . . 4214 1 857 . 1 1 82 82 LYS HE3 H 1 2.873 . . . . . . . . . . . 4214 1 858 . 1 1 83 83 GLU N N 15 121.946 . . . . . . . . . . . 4214 1 859 . 1 1 83 83 GLU H H 1 8.185 . . . . . . . . . . . 4214 1 860 . 1 1 83 83 GLU CA C 13 82.045 . . . . . . . . . . . 4214 1 861 . 1 1 83 83 GLU HA H 1 4.917 . . . . . . . . . . . 4214 1 862 . 1 1 83 83 GLU CB C 13 32.585 . . . . . . . . . . . 4214 1 863 . 1 1 83 83 GLU HB2 H 1 1.884 . . . . . . . . . . . 4214 1 864 . 1 1 83 83 GLU HB3 H 1 1.595 . . . . . . . . . . . 4214 1 865 . 1 1 83 83 GLU CG C 13 36.588 . . . . . . . . . . . 4214 1 866 . 1 1 83 83 GLU HG2 H 1 2.210 . . . . . . . . . . . 4214 1 867 . 1 1 83 83 GLU HG3 H 1 2.210 . . . . . . . . . . . 4214 1 868 . 1 1 84 84 TYR N N 15 119.476 . . . . . . . . . . . 4214 1 869 . 1 1 84 84 TYR H H 1 9.454 . . . . . . . . . . . 4214 1 870 . 1 1 84 84 TYR CA C 13 57.793 . . . . . . . . . . . 4214 1 871 . 1 1 84 84 TYR HA H 1 5.182 . . . . . . . . . . . 4214 1 872 . 1 1 84 84 TYR CB C 13 43.708 . . . . . . . . . . . 4214 1 873 . 1 1 84 84 TYR HB2 H 1 2.767 . . . . . . . . . . . 4214 1 874 . 1 1 84 84 TYR HB3 H 1 2.284 . . . . . . . . . . . 4214 1 875 . 1 1 84 84 TYR HD1 H 1 6.700 . . . . . . . . . . . 4214 1 876 . 1 1 84 84 TYR HE1 H 1 6.748 . . . . . . . . . . . 4214 1 877 . 1 1 85 85 LEU N N 15 124.018 . . . . . . . . . . . 4214 1 878 . 1 1 85 85 LEU H H 1 9.484 . . . . . . . . . . . 4214 1 879 . 1 1 85 85 LEU CA C 13 54.263 . . . . . . . . . . . 4214 1 880 . 1 1 85 85 LEU HA H 1 5.353 . . . . . . . . . . . 4214 1 881 . 1 1 85 85 LEU CB C 13 44.118 . . . . . . . . . . . 4214 1 882 . 1 1 85 85 LEU HB2 H 1 2.257 . . . . . . . . . . . 4214 1 883 . 1 1 85 85 LEU HB3 H 1 2.257 . . . . . . . . . . . 4214 1 884 . 1 1 85 85 LEU CG C 13 44.193 . . . . . . . . . . . 4214 1 885 . 1 1 85 85 LEU HG H 1 1.624 . . . . . . . . . . . 4214 1 886 . 1 1 85 85 LEU HD21 H 1 1.001 . . . . . . . . . . . 4214 1 887 . 1 1 85 85 LEU HD22 H 1 1.001 . . . . . . . . . . . 4214 1 888 . 1 1 85 85 LEU HD23 H 1 1.001 . . . . . . . . . . . 4214 1 889 . 1 1 85 85 LEU HD11 H 1 1.001 . . . . . . . . . . . 4214 1 890 . 1 1 85 85 LEU HD12 H 1 1.001 . . . . . . . . . . . 4214 1 891 . 1 1 85 85 LEU HD13 H 1 1.001 . . . . . . . . . . . 4214 1 892 . 1 1 85 85 LEU CD1 C 13 27.037 . . . . . . . . . . . 4214 1 893 . 1 1 85 85 LEU CD2 C 13 24.502 . . . . . . . . . . . 4214 1 894 . 1 1 86 86 ILE N N 15 124.704 . . . . . . . . . . . 4214 1 895 . 1 1 86 86 ILE H H 1 9.104 . . . . . . . . . . . 4214 1 896 . 1 1 86 86 ILE CA C 13 60.743 . . . . . . . . . . . 4214 1 897 . 1 1 86 86 ILE HA H 1 4.878 . . . . . . . . . . . 4214 1 898 . 1 1 86 86 ILE CB C 13 41.704 . . . . . . . . . . . 4214 1 899 . 1 1 86 86 ILE HB H 1 1.497 . . . . . . . . . . . 4214 1 900 . 1 1 86 86 ILE HG21 H 1 0.725 . . . . . . . . . . . 4214 1 901 . 1 1 86 86 ILE HG22 H 1 0.725 . . . . . . . . . . . 4214 1 902 . 1 1 86 86 ILE HG23 H 1 0.725 . . . . . . . . . . . 4214 1 903 . 1 1 86 86 ILE CG2 C 13 18.025 . . . . . . . . . . . 4214 1 904 . 1 1 86 86 ILE CG1 C 13 28.168 . . . . . . . . . . . 4214 1 905 . 1 1 86 86 ILE HG12 H 1 1.506 . . . . . . . . . . . 4214 1 906 . 1 1 86 86 ILE HG13 H 1 0.977 . . . . . . . . . . . 4214 1 907 . 1 1 86 86 ILE HD11 H 1 0.362 . . . . . . . . . . . 4214 1 908 . 1 1 86 86 ILE HD12 H 1 0.362 . . . . . . . . . . . 4214 1 909 . 1 1 86 86 ILE HD13 H 1 0.362 . . . . . . . . . . . 4214 1 910 . 1 1 86 86 ILE CD1 C 13 13.366 . . . . . . . . . . . 4214 1 911 . 1 1 87 87 ALA N N 15 130.768 . . . . . . . . . . . 4214 1 912 . 1 1 87 87 ALA H H 1 8.643 . . . . . . . . . . . 4214 1 913 . 1 1 87 87 ALA CA C 13 49.003 . . . . . . . . . . . 4214 1 914 . 1 1 87 87 ALA HA H 1 5.844 . . . . . . . . . . . 4214 1 915 . 1 1 87 87 ALA HB1 H 1 1.506 . . . . . . . . . . . 4214 1 916 . 1 1 87 87 ALA HB2 H 1 1.506 . . . . . . . . . . . 4214 1 917 . 1 1 87 87 ALA HB3 H 1 1.506 . . . . . . . . . . . 4214 1 918 . 1 1 87 87 ALA CB C 13 22.298 . . . . . . . . . . . 4214 1 919 . 1 1 88 88 GLY N N 15 106.463 . . . . . . . . . . . 4214 1 920 . 1 1 88 88 GLY H H 1 8.509 . . . . . . . . . . . 4214 1 921 . 1 1 88 88 GLY CA C 13 45.775 . . . . . . . . . . . 4214 1 922 . 1 1 88 88 GLY HA3 H 1 4.597 . . . . . . . . . . . 4214 1 923 . 1 1 88 88 GLY HA2 H 1 3.706 . . . . . . . . . . . 4214 1 924 . 1 1 89 89 LYS N N 15 121.280 . . . . . . . . . . . 4214 1 925 . 1 1 89 89 LYS H H 1 8.028 . . . . . . . . . . . 4214 1 926 . 1 1 89 89 LYS CA C 13 54.728 . . . . . . . . . . . 4214 1 927 . 1 1 89 89 LYS HA H 1 4.908 . . . . . . . . . . . 4214 1 928 . 1 1 89 89 LYS CB C 13 34.772 . . . . . . . . . . . 4214 1 929 . 1 1 89 89 LYS HB2 H 1 1.893 . . . . . . . . . . . 4214 1 930 . 1 1 89 89 LYS HB3 H 1 1.782 . . . . . . . . . . . 4214 1 931 . 1 1 89 89 LYS CG C 13 24.517 . . . . . . . . . . . 4214 1 932 . 1 1 89 89 LYS HG2 H 1 1.605 . . . . . . . . . . . 4214 1 933 . 1 1 89 89 LYS CD C 13 28.787 . . . . . . . . . . . 4214 1 934 . 1 1 89 89 LYS HD2 H 1 1.785 . . . . . . . . . . . 4214 1 935 . 1 1 89 89 LYS CE C 13 41.980 . . . . . . . . . . . 4214 1 936 . 1 1 89 89 LYS HE2 H 1 3.084 . . . . . . . . . . . 4214 1 937 . 1 1 89 89 LYS HE3 H 1 3.084 . . . . . . . . . . . 4214 1 938 . 1 1 90 90 ALA N N 15 127.763 . . . . . . . . . . . 4214 1 939 . 1 1 90 90 ALA H H 1 10.111 . . . . . . . . . . . 4214 1 940 . 1 1 90 90 ALA CA C 13 52.289 . . . . . . . . . . . 4214 1 941 . 1 1 90 90 ALA HA H 1 4.490 . . . . . . . . . . . 4214 1 942 . 1 1 90 90 ALA HB1 H 1 1.479 . . . . . . . . . . . 4214 1 943 . 1 1 90 90 ALA HB2 H 1 1.479 . . . . . . . . . . . 4214 1 944 . 1 1 90 90 ALA HB3 H 1 1.479 . . . . . . . . . . . 4214 1 945 . 1 1 90 90 ALA CB C 13 19.638 . . . . . . . . . . . 4214 1 946 . 1 1 91 91 GLU N N 15 122.607 . . . . . . . . . . . 4214 1 947 . 1 1 91 91 GLU H H 1 8.125 . . . . . . . . . . . 4214 1 948 . 1 1 91 91 GLU CA C 13 54.777 . . . . . . . . . . . 4214 1 949 . 1 1 91 91 GLU HA H 1 4.597 . . . . . . . . . . . 4214 1 950 . 1 1 91 91 GLU CB C 13 31.327 . . . . . . . . . . . 4214 1 951 . 1 1 91 91 GLU HB2 H 1 1.942 . . . . . . . . . . . 4214 1 952 . 1 1 91 91 GLU HB3 H 1 1.765 . . . . . . . . . . . 4214 1 953 . 1 1 91 91 GLU CG C 13 36.902 . . . . . . . . . . . 4214 1 954 . 1 1 91 91 GLU HG2 H 1 2.111 . . . . . . . . . . . 4214 1 955 . 1 1 92 92 GLY N N 15 108.680 . . . . . . . . . . . 4214 1 956 . 1 1 92 92 GLY H H 1 7.874 . . . . . . . . . . . 4214 1 957 . 1 1 92 92 GLY CA C 13 44.135 . . . . . . . . . . . 4214 1 958 . 1 1 92 92 GLY HA2 H 1 4.219 . . . . . . . . . . . 4214 1 959 . 1 1 92 92 GLY HA3 H 1 3.836 . . . . . . . . . . . 4214 1 960 . 1 1 93 93 ASP N N 15 118.915 . . . . . . . . . . . 4214 1 961 . 1 1 93 93 ASP H H 1 8.448 . . . . . . . . . . . 4214 1 962 . 1 1 93 93 ASP CA C 13 55.481 . . . . . . . . . . . 4214 1 963 . 1 1 93 93 ASP HA H 1 4.362 . . . . . . . . . . . 4214 1 964 . 1 1 93 93 ASP CB C 13 40.470 . . . . . . . . . . . 4214 1 965 . 1 1 93 93 ASP HB2 H 1 2.605 . . . . . . . . . . . 4214 1 966 . 1 1 94 94 GLY N N 15 109.929 . . . . . . . . . . . 4214 1 967 . 1 1 94 94 GLY H H 1 9.327 . . . . . . . . . . . 4214 1 968 . 1 1 94 94 GLY CA C 13 45.924 . . . . . . . . . . . 4214 1 969 . 1 1 94 94 GLY HA2 H 1 4.338 . . . . . . . . . . . 4214 1 970 . 1 1 94 94 GLY HA3 H 1 4.338 . . . . . . . . . . . 4214 1 971 . 1 1 95 95 LYS N N 15 118.712 . . . . . . . . . . . 4214 1 972 . 1 1 95 95 LYS H H 1 7.892 . . . . . . . . . . . 4214 1 973 . 1 1 95 95 LYS CA C 13 55.599 . . . . . . . . . . . 4214 1 974 . 1 1 95 95 LYS HA H 1 5.786 . . . . . . . . . . . 4214 1 975 . 1 1 95 95 LYS CB C 13 36.993 . . . . . . . . . . . 4214 1 976 . 1 1 95 95 LYS HB2 H 1 1.915 . . . . . . . . . . . 4214 1 977 . 1 1 95 95 LYS HB3 H 1 1.842 . . . . . . . . . . . 4214 1 978 . 1 1 95 95 LYS CG C 13 29.315 . . . . . . . . . . . 4214 1 979 . 1 1 95 95 LYS HG2 H 1 1.729 . . . . . . . . . . . 4214 1 980 . 1 1 95 95 LYS HG3 H 1 1.729 . . . . . . . . . . . 4214 1 981 . 1 1 95 95 LYS CD C 13 29.315 . . . . . . . . . . . 4214 1 982 . 1 1 95 95 LYS HD2 H 1 1.595 . . . . . . . . . . . 4214 1 983 . 1 1 95 95 LYS HD3 H 1 1.595 . . . . . . . . . . . 4214 1 984 . 1 1 95 95 LYS CE C 13 41.987 . . . . . . . . . . . 4214 1 985 . 1 1 95 95 LYS HE2 H 1 2.973 . . . . . . . . . . . 4214 1 986 . 1 1 95 95 LYS HE3 H 1 2.973 . . . . . . . . . . . 4214 1 987 . 1 1 96 96 MET N N 15 119.352 . . . . . . . . . . . 4214 1 988 . 1 1 96 96 MET H H 1 8.417 . . . . . . . . . . . 4214 1 989 . 1 1 96 96 MET CA C 13 54.814 . . . . . . . . . . . 4214 1 990 . 1 1 96 96 MET HA H 1 5.324 . . . . . . . . . . . 4214 1 991 . 1 1 96 96 MET CB C 13 38.335 . . . . . . . . . . . 4214 1 992 . 1 1 96 96 MET HB2 H 1 2.122 . . . . . . . . . . . 4214 1 993 . 1 1 96 96 MET HB3 H 1 2.011 . . . . . . . . . . . 4214 1 994 . 1 1 96 96 MET CG C 13 31.755 . . . . . . . . . . . 4214 1 995 . 1 1 96 96 MET HG2 H 1 2.445 . . . . . . . . . . . 4214 1 996 . 1 1 96 96 MET HG3 H 1 2.304 . . . . . . . . . . . 4214 1 997 . 1 1 96 96 MET HE1 H 1 1.727 . . . . . . . . . . . 4214 1 998 . 1 1 96 96 MET HE2 H 1 1.727 . . . . . . . . . . . 4214 1 999 . 1 1 96 96 MET HE3 H 1 1.727 . . . . . . . . . . . 4214 1 1000 . 1 1 97 97 HIS N N 15 120.335 . . . . . . . . . . . 4214 1 1001 . 1 1 97 97 HIS H H 1 9.149 . . . . . . . . . . . 4214 1 1002 . 1 1 97 97 HIS CA C 13 54.968 . . . . . . . . . . . 4214 1 1003 . 1 1 97 97 HIS HA H 1 5.842 . . . . . . . . . . . 4214 1 1004 . 1 1 97 97 HIS CB C 13 33.431 . . . . . . . . . . . 4214 1 1005 . 1 1 97 97 HIS HB2 H 1 3.208 . . . . . . . . . . . 4214 1 1006 . 1 1 97 97 HIS HB3 H 1 3.030 . . . . . . . . . . . 4214 1 1007 . 1 1 97 97 HIS HD2 H 1 6.972 . . . . . . . . . . . 4214 1 1008 . 1 1 98 98 ILE N N 15 114.874 . . . . . . . . . . . 4214 1 1009 . 1 1 98 98 ILE H H 1 8.425 . . . . . . . . . . . 4214 1 1010 . 1 1 98 98 ILE CA C 13 58.987 . . . . . . . . . . . 4214 1 1011 . 1 1 98 98 ILE HA H 1 5.352 . . . . . . . . . . . 4214 1 1012 . 1 1 98 98 ILE CB C 13 43.054 . . . . . . . . . . . 4214 1 1013 . 1 1 98 98 ILE HB H 1 2.043 . . . . . . . . . . . 4214 1 1014 . 1 1 98 98 ILE HG21 H 1 0.856 . . . . . . . . . . . 4214 1 1015 . 1 1 98 98 ILE HG22 H 1 0.856 . . . . . . . . . . . 4214 1 1016 . 1 1 98 98 ILE HG23 H 1 0.856 . . . . . . . . . . . 4214 1 1017 . 1 1 98 98 ILE CG2 C 13 18.212 . . . . . . . . . . . 4214 1 1018 . 1 1 98 98 ILE CG1 C 13 23.979 . . . . . . . . . . . 4214 1 1019 . 1 1 98 98 ILE HG13 H 1 1.270 . . . . . . . . . . . 4214 1 1020 . 1 1 98 98 ILE HG12 H 1 1.048 . . . . . . . . . . . 4214 1 1021 . 1 1 98 98 ILE HD11 H 1 0.612 . . . . . . . . . . . 4214 1 1022 . 1 1 98 98 ILE HD12 H 1 0.612 . . . . . . . . . . . 4214 1 1023 . 1 1 98 98 ILE HD13 H 1 0.612 . . . . . . . . . . . 4214 1 1024 . 1 1 98 98 ILE CD1 C 13 14.039 . . . . . . . . . . . 4214 1 1025 . 1 1 99 99 THR N N 15 116.949 . . . . . . . . . . . 4214 1 1026 . 1 1 99 99 THR H H 1 9.921 . . . . . . . . . . . 4214 1 1027 . 1 1 99 99 THR CA C 13 59.850 . . . . . . . . . . . 4214 1 1028 . 1 1 99 99 THR HA H 1 4.950 . . . . . . . . . . . 4214 1 1029 . 1 1 99 99 THR CB C 13 73.853 . . . . . . . . . . . 4214 1 1030 . 1 1 99 99 THR HB H 1 4.612 . . . . . . . . . . . 4214 1 1031 . 1 1 99 99 THR HG21 H 1 1.276 . . . . . . . . . . . 4214 1 1032 . 1 1 99 99 THR HG22 H 1 1.276 . . . . . . . . . . . 4214 1 1033 . 1 1 99 99 THR HG23 H 1 1.276 . . . . . . . . . . . 4214 1 1034 . 1 1 99 99 THR CG2 C 13 21.025 . . . . . . . . . . . 4214 1 1035 . 1 1 100 100 LEU N N 15 118.190 . . . . . . . . . . . 4214 1 1036 . 1 1 100 100 LEU H H 1 8.276 . . . . . . . . . . . 4214 1 1037 . 1 1 100 100 LEU CA C 13 56.235 . . . . . . . . . . . 4214 1 1038 . 1 1 100 100 LEU HA H 1 3.976 . . . . . . . . . . . 4214 1 1039 . 1 1 100 100 LEU CB C 13 42.853 . . . . . . . . . . . 4214 1 1040 . 1 1 100 100 LEU HB2 H 1 1.621 . . . . . . . . . . . 4214 1 1041 . 1 1 100 100 LEU HB3 H 1 1.518 . . . . . . . . . . . 4214 1 1042 . 1 1 100 100 LEU CG C 13 26.737 . . . . . . . . . . . 4214 1 1043 . 1 1 100 100 LEU HG H 1 0.985 . . . . . . . . . . . 4214 1 1044 . 1 1 100 100 LEU HD11 H 1 1.003 . . . . . . . . . . . 4214 1 1045 . 1 1 100 100 LEU HD12 H 1 1.003 . . . . . . . . . . . 4214 1 1046 . 1 1 100 100 LEU HD13 H 1 1.003 . . . . . . . . . . . 4214 1 1047 . 1 1 100 100 LEU HD21 H 1 1.001 . . . . . . . . . . . 4214 1 1048 . 1 1 100 100 LEU HD22 H 1 1.001 . . . . . . . . . . . 4214 1 1049 . 1 1 100 100 LEU HD23 H 1 1.001 . . . . . . . . . . . 4214 1 1050 . 1 1 100 100 LEU CD1 C 13 17.515 . . . . . . . . . . . 4214 1 1051 . 1 1 100 100 LEU CD2 C 13 24.884 . . . . . . . . . . . 4214 1 1052 . 1 1 101 101 CYS N N 15 114.209 . . . . . . . . . . . 4214 1 1053 . 1 1 101 101 CYS H H 1 7.921 . . . . . . . . . . . 4214 1 1054 . 1 1 101 101 CYS CA C 13 53.797 . . . . . . . . . . . 4214 1 1055 . 1 1 101 101 CYS HA H 1 4.658 . . . . . . . . . . . 4214 1 1056 . 1 1 101 101 CYS HB2 H 1 3.569 . . . . . . . . . . . 4214 1 1057 . 1 1 101 101 CYS HB3 H 1 2.545 . . . . . . . . . . . 4214 1 1058 . 1 1 102 102 ASP N N 15 121.349 . . . . . . . . . . . 4214 1 1059 . 1 1 102 102 ASP H H 1 7.706 . . . . . . . . . . . 4214 1 1060 . 1 1 102 102 ASP CA C 13 55.395 . . . . . . . . . . . 4214 1 1061 . 1 1 102 102 ASP HA H 1 4.831 . . . . . . . . . . . 4214 1 1062 . 1 1 102 102 ASP CB C 13 41.808 . . . . . . . . . . . 4214 1 1063 . 1 1 102 102 ASP HB2 H 1 3.321 . . . . . . . . . . . 4214 1 1064 . 1 1 102 102 ASP HB3 H 1 2.961 . . . . . . . . . . . 4214 1 1065 . 1 1 103 103 PHE N N 15 120.885 . . . . . . . . . . . 4214 1 1066 . 1 1 103 103 PHE H H 1 8.243 . . . . . . . . . . . 4214 1 1067 . 1 1 103 103 PHE CA C 13 58.306 . . . . . . . . . . . 4214 1 1068 . 1 1 103 103 PHE HA H 1 4.519 . . . . . . . . . . . 4214 1 1069 . 1 1 103 103 PHE CB C 13 39.811 . . . . . . . . . . . 4214 1 1070 . 1 1 103 103 PHE HB2 H 1 3.184 . . . . . . . . . . . 4214 1 1071 . 1 1 103 103 PHE HB3 H 1 2.777 . . . . . . . . . . . 4214 1 1072 . 1 1 104 104 ILE N N 15 128.436 . . . . . . . . . . . 4214 1 1073 . 1 1 104 104 ILE H H 1 7.383 . . . . . . . . . . . 4214 1 1074 . 1 1 104 104 ILE CA C 13 60.497 . . . . . . . . . . . 4214 1 1075 . 1 1 104 104 ILE HA H 1 4.858 . . . . . . . . . . . 4214 1 1076 . 1 1 104 104 ILE CB C 13 41.568 . . . . . . . . . . . 4214 1 1077 . 1 1 104 104 ILE HB H 1 1.619 . . . . . . . . . . . 4214 1 1078 . 1 1 104 104 ILE HG21 H 1 0.493 . . . . . . . . . . . 4214 1 1079 . 1 1 104 104 ILE HG22 H 1 0.493 . . . . . . . . . . . 4214 1 1080 . 1 1 104 104 ILE HG23 H 1 0.493 . . . . . . . . . . . 4214 1 1081 . 1 1 104 104 ILE CG2 C 13 17.511 . . . . . . . . . . . 4214 1 1082 . 1 1 104 104 ILE CG1 C 13 28.218 . . . . . . . . . . . 4214 1 1083 . 1 1 104 104 ILE HG12 H 1 1.481 . . . . . . . . . . . 4214 1 1084 . 1 1 104 104 ILE HG13 H 1 0.880 . . . . . . . . . . . 4214 1 1085 . 1 1 104 104 ILE HD11 H 1 0.771 . . . . . . . . . . . 4214 1 1086 . 1 1 104 104 ILE HD12 H 1 0.771 . . . . . . . . . . . 4214 1 1087 . 1 1 104 104 ILE HD13 H 1 0.771 . . . . . . . . . . . 4214 1 1088 . 1 1 104 104 ILE CD1 C 13 16.583 . . . . . . . . . . . 4214 1 1089 . 1 1 105 105 VAL N N 15 122.120 . . . . . . . . . . . 4214 1 1090 . 1 1 105 105 VAL H H 1 8.711 . . . . . . . . . . . 4214 1 1091 . 1 1 105 105 VAL CA C 13 57.723 . . . . . . . . . . . 4214 1 1092 . 1 1 105 105 VAL HA H 1 4.931 . . . . . . . . . . . 4214 1 1093 . 1 1 105 105 VAL CB C 13 35.754 . . . . . . . . . . . 4214 1 1094 . 1 1 105 105 VAL HB H 1 1.865 . . . . . . . . . . . 4214 1 1095 . 1 1 105 105 VAL HG11 H 1 0.704 . . . . . . . . . . . 4214 1 1096 . 1 1 105 105 VAL HG12 H 1 0.704 . . . . . . . . . . . 4214 1 1097 . 1 1 105 105 VAL HG13 H 1 0.704 . . . . . . . . . . . 4214 1 1098 . 1 1 105 105 VAL HG21 H 1 0.594 . . . . . . . . . . . 4214 1 1099 . 1 1 105 105 VAL HG22 H 1 0.594 . . . . . . . . . . . 4214 1 1100 . 1 1 105 105 VAL HG23 H 1 0.594 . . . . . . . . . . . 4214 1 1101 . 1 1 105 105 VAL CG1 C 13 21.736 . . . . . . . . . . . 4214 1 1102 . 1 1 105 105 VAL CG2 C 13 20.090 . . . . . . . . . . . 4214 1 1103 . 1 1 106 106 PRO CD C 13 51.415 . . . . . . . . . . . 4214 1 1104 . 1 1 106 106 PRO CA C 13 62.760 . . . . . . . . . . . 4214 1 1105 . 1 1 106 106 PRO HA H 1 4.516 . . . . . . . . . . . 4214 1 1106 . 1 1 106 106 PRO HB2 H 1 2.180 . . . . . . . . . . . 4214 1 1107 . 1 1 106 106 PRO HB3 H 1 2.032 . . . . . . . . . . . 4214 1 1108 . 1 1 106 106 PRO HG2 H 1 2.269 . . . . . . . . . . . 4214 1 1109 . 1 1 106 106 PRO HG3 H 1 1.886 . . . . . . . . . . . 4214 1 1110 . 1 1 106 106 PRO HD2 H 1 4.061 . . . . . . . . . . . 4214 1 1111 . 1 1 106 106 PRO HD3 H 1 3.625 . . . . . . . . . . . 4214 1 1112 . 1 1 107 107 TRP N N 15 129.689 . . . . . . . . . . . 4214 1 1113 . 1 1 107 107 TRP H H 1 9.342 . . . . . . . . . . . 4214 1 1114 . 1 1 107 107 TRP CA C 13 59.950 . . . . . . . . . . . 4214 1 1115 . 1 1 107 107 TRP HA H 1 4.035 . . . . . . . . . . . 4214 1 1116 . 1 1 107 107 TRP CB C 13 30.815 . . . . . . . . . . . 4214 1 1117 . 1 1 107 107 TRP HB2 H 1 3.023 . . . . . . . . . . . 4214 1 1118 . 1 1 107 107 TRP HB3 H 1 2.847 . . . . . . . . . . . 4214 1 1119 . 1 1 107 107 TRP NE1 N 15 130.365 . . . . . . . . . . . 4214 1 1120 . 1 1 107 107 TRP HD1 H 1 7.150 . . . . . . . . . . . 4214 1 1121 . 1 1 107 107 TRP HE1 H 1 10.223 . . . . . . . . . . . 4214 1 1122 . 1 1 107 107 TRP HZ2 H 1 7.565 . . . . . . . . . . . 4214 1 1123 . 1 1 107 107 TRP HH2 H 1 7.206 . . . . . . . . . . . 4214 1 1124 . 1 1 108 108 ASP N N 15 112.497 . . . . . . . . . . . 4214 1 1125 . 1 1 108 108 ASP H H 1 8.619 . . . . . . . . . . . 4214 1 1126 . 1 1 108 108 ASP CA C 13 55.393 . . . . . . . . . . . 4214 1 1127 . 1 1 108 108 ASP HA H 1 4.294 . . . . . . . . . . . 4214 1 1128 . 1 1 108 108 ASP CB C 13 40.037 . . . . . . . . . . . 4214 1 1129 . 1 1 108 108 ASP HB2 H 1 2.691 . . . . . . . . . . . 4214 1 1130 . 1 1 108 108 ASP HB3 H 1 2.670 . . . . . . . . . . . 4214 1 1131 . 1 1 109 109 THR N N 15 108.757 . . . . . . . . . . . 4214 1 1132 . 1 1 109 109 THR H H 1 7.475 . . . . . . . . . . . 4214 1 1133 . 1 1 109 109 THR CA C 13 62.047 . . . . . . . . . . . 4214 1 1134 . 1 1 109 109 THR HA H 1 4.285 . . . . . . . . . . . 4214 1 1135 . 1 1 109 109 THR CB C 13 69.992 . . . . . . . . . . . 4214 1 1136 . 1 1 109 109 THR HB H 1 4.283 . . . . . . . . . . . 4214 1 1137 . 1 1 109 109 THR HG21 H 1 1.190 . . . . . . . . . . . 4214 1 1138 . 1 1 109 109 THR HG22 H 1 1.190 . . . . . . . . . . . 4214 1 1139 . 1 1 109 109 THR HG23 H 1 1.190 . . . . . . . . . . . 4214 1 1140 . 1 1 109 109 THR CG2 C 13 21.764 . . . . . . . . . . . 4214 1 1141 . 1 1 110 110 LEU N N 15 122.864 . . . . . . . . . . . 4214 1 1142 . 1 1 110 110 LEU H H 1 6.914 . . . . . . . . . . . 4214 1 1143 . 1 1 110 110 LEU CA C 13 54.488 . . . . . . . . . . . 4214 1 1144 . 1 1 110 110 LEU HA H 1 4.251 . . . . . . . . . . . 4214 1 1145 . 1 1 110 110 LEU CB C 13 43.070 . . . . . . . . . . . 4214 1 1146 . 1 1 110 110 LEU HB2 H 1 1.149 . . . . . . . . . . . 4214 1 1147 . 1 1 110 110 LEU HB3 H 1 0.960 . . . . . . . . . . . 4214 1 1148 . 1 1 110 110 LEU CG C 13 26.717 . . . . . . . . . . . 4214 1 1149 . 1 1 110 110 LEU HG H 1 1.433 . . . . . . . . . . . 4214 1 1150 . 1 1 110 110 LEU HD11 H 1 0.569 . . . . . . . . . . . 4214 1 1151 . 1 1 110 110 LEU HD12 H 1 0.569 . . . . . . . . . . . 4214 1 1152 . 1 1 110 110 LEU HD13 H 1 0.569 . . . . . . . . . . . 4214 1 1153 . 1 1 110 110 LEU HD21 H 1 0.288 . . . . . . . . . . . 4214 1 1154 . 1 1 110 110 LEU HD22 H 1 0.288 . . . . . . . . . . . 4214 1 1155 . 1 1 110 110 LEU HD23 H 1 0.288 . . . . . . . . . . . 4214 1 1156 . 1 1 110 110 LEU CD1 C 13 23.579 . . . . . . . . . . . 4214 1 1157 . 1 1 110 110 LEU CD2 C 13 26.722 . . . . . . . . . . . 4214 1 1158 . 1 1 111 111 SER N N 15 119.201 . . . . . . . . . . . 4214 1 1159 . 1 1 111 111 SER H H 1 8.865 . . . . . . . . . . . 4214 1 1160 . 1 1 111 111 SER CA C 13 60.420 . . . . . . . . . . . 4214 1 1161 . 1 1 111 111 SER HA H 1 4.453 . . . . . . . . . . . 4214 1 1162 . 1 1 111 111 SER CB C 13 62.513 . . . . . . . . . . . 4214 1 1163 . 1 1 111 111 SER HB2 H 1 4.366 . . . . . . . . . . . 4214 1 1164 . 1 1 111 111 SER HB3 H 1 3.992 . . . . . . . . . . . 4214 1 1165 . 1 1 112 112 THR N N 15 117.060 . . . . . . . . . . . 4214 1 1166 . 1 1 112 112 THR H H 1 8.901 . . . . . . . . . . . 4214 1 1167 . 1 1 112 112 THR CA C 13 66.755 . . . . . . . . . . . 4214 1 1168 . 1 1 112 112 THR HA H 1 3.739 . . . . . . . . . . . 4214 1 1169 . 1 1 112 112 THR CB C 13 68.376 . . . . . . . . . . . 4214 1 1170 . 1 1 112 112 THR HB H 1 4.165 . . . . . . . . . . . 4214 1 1171 . 1 1 112 112 THR HG21 H 1 1.243 . . . . . . . . . . . 4214 1 1172 . 1 1 112 112 THR HG22 H 1 1.243 . . . . . . . . . . . 4214 1 1173 . 1 1 112 112 THR HG23 H 1 1.243 . . . . . . . . . . . 4214 1 1174 . 1 1 112 112 THR CG2 C 13 22.120 . . . . . . . . . . . 4214 1 1175 . 1 1 113 113 THR N N 15 115.641 . . . . . . . . . . . 4214 1 1176 . 1 1 113 113 THR H H 1 7.961 . . . . . . . . . . . 4214 1 1177 . 1 1 113 113 THR CA C 13 66.510 . . . . . . . . . . . 4214 1 1178 . 1 1 113 113 THR HA H 1 3.839 . . . . . . . . . . . 4214 1 1179 . 1 1 113 113 THR CB C 13 68.374 . . . . . . . . . . . 4214 1 1180 . 1 1 113 113 THR HB H 1 3.986 . . . . . . . . . . . 4214 1 1181 . 1 1 113 113 THR HG21 H 1 1.178 . . . . . . . . . . . 4214 1 1182 . 1 1 113 113 THR HG22 H 1 1.178 . . . . . . . . . . . 4214 1 1183 . 1 1 113 113 THR HG23 H 1 1.178 . . . . . . . . . . . 4214 1 1184 . 1 1 113 113 THR CG2 C 13 21.710 . . . . . . . . . . . 4214 1 1185 . 1 1 114 114 GLN N N 15 122.963 . . . . . . . . . . . 4214 1 1186 . 1 1 114 114 GLN H H 1 7.719 . . . . . . . . . . . 4214 1 1187 . 1 1 114 114 GLN CA C 13 59.039 . . . . . . . . . . . 4214 1 1188 . 1 1 114 114 GLN HA H 1 3.923 . . . . . . . . . . . 4214 1 1189 . 1 1 114 114 GLN CB C 13 29.113 . . . . . . . . . . . 4214 1 1190 . 1 1 114 114 GLN HB2 H 1 2.239 . . . . . . . . . . . 4214 1 1191 . 1 1 114 114 GLN HB3 H 1 1.732 . . . . . . . . . . . 4214 1 1192 . 1 1 114 114 GLN CG C 13 34.658 . . . . . . . . . . . 4214 1 1193 . 1 1 114 114 GLN HG2 H 1 2.309 . . . . . . . . . . . 4214 1 1194 . 1 1 114 114 GLN NE2 N 15 110.942 . . . . . . . . . . . 4214 1 1195 . 1 1 114 114 GLN HE21 H 1 7.334 . . . . . . . . . . . 4214 1 1196 . 1 1 114 114 GLN HE22 H 1 6.811 . . . . . . . . . . . 4214 1 1197 . 1 1 115 115 LYS N N 15 118.260 . . . . . . . . . . . 4214 1 1198 . 1 1 115 115 LYS H H 1 8.126 . . . . . . . . . . . 4214 1 1199 . 1 1 115 115 LYS CA C 13 60.401 . . . . . . . . . . . 4214 1 1200 . 1 1 115 115 LYS HA H 1 3.534 . . . . . . . . . . . 4214 1 1201 . 1 1 115 115 LYS CB C 13 32.566 . . . . . . . . . . . 4214 1 1202 . 1 1 115 115 LYS HB2 H 1 1.708 . . . . . . . . . . . 4214 1 1203 . 1 1 115 115 LYS CG C 13 26.710 . . . . . . . . . . . 4214 1 1204 . 1 1 115 115 LYS HG2 H 1 1.102 . . . . . . . . . . . 4214 1 1205 . 1 1 115 115 LYS HG3 H 1 0.303 . . . . . . . . . . . 4214 1 1206 . 1 1 115 115 LYS CD C 13 29.972 . . . . . . . . . . . 4214 1 1207 . 1 1 115 115 LYS HD2 H 1 1.286 . . . . . . . . . . . 4214 1 1208 . 1 1 115 115 LYS CE C 13 41.522 . . . . . . . . . . . 4214 1 1209 . 1 1 115 115 LYS HE2 H 1 2.448 . . . . . . . . . . . 4214 1 1210 . 1 1 115 115 LYS HE3 H 1 1.875 . . . . . . . . . . . 4214 1 1211 . 1 1 116 116 LYS N N 15 118.255 . . . . . . . . . . . 4214 1 1212 . 1 1 116 116 LYS H H 1 7.902 . . . . . . . . . . . 4214 1 1213 . 1 1 116 116 LYS CA C 13 59.178 . . . . . . . . . . . 4214 1 1214 . 1 1 116 116 LYS HA H 1 4.055 . . . . . . . . . . . 4214 1 1215 . 1 1 116 116 LYS CB C 13 32.209 . . . . . . . . . . . 4214 1 1216 . 1 1 116 116 LYS HB2 H 1 1.852 . . . . . . . . . . . 4214 1 1217 . 1 1 116 116 LYS CG C 13 25.373 . . . . . . . . . . . 4214 1 1218 . 1 1 116 116 LYS HG2 H 1 1.657 . . . . . . . . . . . 4214 1 1219 . 1 1 116 116 LYS HG3 H 1 1.616 . . . . . . . . . . . 4214 1 1220 . 1 1 116 116 LYS CD C 13 25.314 . . . . . . . . . . . 4214 1 1221 . 1 1 116 116 LYS HD2 H 1 1.436 . . . . . . . . . . . 4214 1 1222 . 1 1 116 116 LYS HD3 H 1 1.436 . . . . . . . . . . . 4214 1 1223 . 1 1 116 116 LYS CE C 13 41.750 . . . . . . . . . . . 4214 1 1224 . 1 1 116 116 LYS HE2 H 1 2.910 . . . . . . . . . . . 4214 1 1225 . 1 1 116 116 LYS HE3 H 1 2.910 . . . . . . . . . . . 4214 1 1226 . 1 1 117 117 SER N N 15 114.765 . . . . . . . . . . . 4214 1 1227 . 1 1 117 117 SER H H 1 7.760 . . . . . . . . . . . 4214 1 1228 . 1 1 117 117 SER CA C 13 61.188 . . . . . . . . . . . 4214 1 1229 . 1 1 117 117 SER HA H 1 4.069 . . . . . . . . . . . 4214 1 1230 . 1 1 117 117 SER CB C 13 62.860 . . . . . . . . . . . 4214 1 1231 . 1 1 117 117 SER HB2 H 1 3.783 . . . . . . . . . . . 4214 1 1232 . 1 1 117 117 SER HB3 H 1 3.537 . . . . . . . . . . . 4214 1 1233 . 1 1 118 118 LEU N N 15 120.663 . . . . . . . . . . . 4214 1 1234 . 1 1 118 118 LEU H H 1 7.232 . . . . . . . . . . . 4214 1 1235 . 1 1 118 118 LEU CA C 13 56.880 . . . . . . . . . . . 4214 1 1236 . 1 1 118 118 LEU HA H 1 3.699 . . . . . . . . . . . 4214 1 1237 . 1 1 118 118 LEU CB C 13 41.543 . . . . . . . . . . . 4214 1 1238 . 1 1 118 118 LEU HB2 H 1 1.358 . . . . . . . . . . . 4214 1 1239 . 1 1 118 118 LEU HB3 H 1 0.631 . . . . . . . . . . . 4214 1 1240 . 1 1 118 118 LEU CG C 13 26.143 . . . . . . . . . . . 4214 1 1241 . 1 1 118 118 LEU HG H 1 1.488 . . . . . . . . . . . 4214 1 1242 . 1 1 118 118 LEU HD11 H 1 0.414 . . . . . . . . . . . 4214 1 1243 . 1 1 118 118 LEU HD12 H 1 0.414 . . . . . . . . . . . 4214 1 1244 . 1 1 118 118 LEU HD13 H 1 0.414 . . . . . . . . . . . 4214 1 1245 . 1 1 118 118 LEU HD21 H 1 0.303 . . . . . . . . . . . 4214 1 1246 . 1 1 118 118 LEU HD22 H 1 0.303 . . . . . . . . . . . 4214 1 1247 . 1 1 118 118 LEU HD23 H 1 0.303 . . . . . . . . . . . 4214 1 1248 . 1 1 118 118 LEU CD1 C 13 26.340 . . . . . . . . . . . 4214 1 1249 . 1 1 118 118 LEU CD2 C 13 22.912 . . . . . . . . . . . 4214 1 1250 . 1 1 119 119 ASN N N 15 113.747 . . . . . . . . . . . 4214 1 1251 . 1 1 119 119 ASN H H 1 7.452 . . . . . . . . . . . 4214 1 1252 . 1 1 119 119 ASN CA C 13 54.556 . . . . . . . . . . . 4214 1 1253 . 1 1 119 119 ASN HA H 1 4.706 . . . . . . . . . . . 4214 1 1254 . 1 1 119 119 ASN CB C 13 39.158 . . . . . . . . . . . 4214 1 1255 . 1 1 119 119 ASN HB2 H 1 2.782 . . . . . . . . . . . 4214 1 1256 . 1 1 119 119 ASN HB3 H 1 2.782 . . . . . . . . . . . 4214 1 1257 . 1 1 119 119 ASN ND2 N 15 113.345 . . . . . . . . . . . 4214 1 1258 . 1 1 119 119 ASN HD21 H 1 7.554 . . . . . . . . . . . 4214 1 1259 . 1 1 119 119 ASN HD22 H 1 6.932 . . . . . . . . . . . 4214 1 1260 . 1 1 120 120 HIS N N 15 117.204 . . . . . . . . . . . 4214 1 1261 . 1 1 120 120 HIS H H 1 7.792 . . . . . . . . . . . 4214 1 1262 . 1 1 120 120 HIS CA C 13 56.524 . . . . . . . . . . . 4214 1 1263 . 1 1 120 120 HIS HA H 1 4.719 . . . . . . . . . . . 4214 1 1264 . 1 1 120 120 HIS CB C 13 30.628 . . . . . . . . . . . 4214 1 1265 . 1 1 120 120 HIS HB2 H 1 3.117 . . . . . . . . . . . 4214 1 1266 . 1 1 120 120 HIS HB3 H 1 3.053 . . . . . . . . . . . 4214 1 1267 . 1 1 121 121 ARG N N 15 120.885 . . . . . . . . . . . 4214 1 1268 . 1 1 121 121 ARG H H 1 8.240 . . . . . . . . . . . 4214 1 1269 . 1 1 121 121 ARG CA C 13 58.078 . . . . . . . . . . . 4214 1 1270 . 1 1 121 121 ARG HA H 1 4.066 . . . . . . . . . . . 4214 1 1271 . 1 1 121 121 ARG CB C 13 29.754 . . . . . . . . . . . 4214 1 1272 . 1 1 121 121 ARG HB2 H 1 1.818 . . . . . . . . . . . 4214 1 1273 . 1 1 121 121 ARG HB3 H 1 1.731 . . . . . . . . . . . 4214 1 1274 . 1 1 121 121 ARG CG C 13 27.119 . . . . . . . . . . . 4214 1 1275 . 1 1 121 121 ARG HG2 H 1 1.526 . . . . . . . . . . . 4214 1 1276 . 1 1 121 121 ARG HG3 H 1 1.526 . . . . . . . . . . . 4214 1 1277 . 1 1 121 121 ARG CD C 13 43.101 . . . . . . . . . . . 4214 1 1278 . 1 1 121 121 ARG HD2 H 1 3.149 . . . . . . . . . . . 4214 1 1279 . 1 1 121 121 ARG HD3 H 1 3.149 . . . . . . . . . . . 4214 1 1280 . 1 1 122 122 TYR N N 15 118.815 . . . . . . . . . . . 4214 1 1281 . 1 1 122 122 TYR H H 1 8.194 . . . . . . . . . . . 4214 1 1282 . 1 1 122 122 TYR CA C 13 58.423 . . . . . . . . . . . 4214 1 1283 . 1 1 122 122 TYR HA H 1 4.532 . . . . . . . . . . . 4214 1 1284 . 1 1 122 122 TYR CB C 13 37.203 . . . . . . . . . . . 4214 1 1285 . 1 1 122 122 TYR HB2 H 1 2.856 . . . . . . . . . . . 4214 1 1286 . 1 1 122 122 TYR HB3 H 1 2.728 . . . . . . . . . . . 4214 1 1287 . 1 1 123 123 GLN N N 15 119.825 . . . . . . . . . . . 4214 1 1288 . 1 1 123 123 GLN H H 1 8.115 . . . . . . . . . . . 4214 1 1289 . 1 1 123 123 GLN CA C 13 56.844 . . . . . . . . . . . 4214 1 1290 . 1 1 123 123 GLN HA H 1 4.193 . . . . . . . . . . . 4214 1 1291 . 1 1 123 123 GLN CB C 13 28.262 . . . . . . . . . . . 4214 1 1292 . 1 1 123 123 GLN HB2 H 1 2.101 . . . . . . . . . . . 4214 1 1293 . 1 1 123 123 GLN HB3 H 1 2.029 . . . . . . . . . . . 4214 1 1294 . 1 1 123 123 GLN CG C 13 33.765 . . . . . . . . . . . 4214 1 1295 . 1 1 123 123 GLN HG2 H 1 2.273 . . . . . . . . . . . 4214 1 1296 . 1 1 123 123 GLN HG3 H 1 2.200 . . . . . . . . . . . 4214 1 1297 . 1 1 123 123 GLN NE2 N 15 111.212 . . . . . . . . . . . 4214 1 1298 . 1 1 123 123 GLN HE21 H 1 7.361 . . . . . . . . . . . 4214 1 1299 . 1 1 123 123 GLN HE22 H 1 6.762 . . . . . . . . . . . 4214 1 1300 . 1 1 124 124 MET N N 15 117.386 . . . . . . . . . . . 4214 1 1301 . 1 1 124 124 MET H H 1 7.808 . . . . . . . . . . . 4214 1 1302 . 1 1 124 124 MET CA C 13 55.913 . . . . . . . . . . . 4214 1 1303 . 1 1 124 124 MET HA H 1 4.375 . . . . . . . . . . . 4214 1 1304 . 1 1 124 124 MET CB C 13 32.407 . . . . . . . . . . . 4214 1 1305 . 1 1 124 124 MET HB2 H 1 2.060 . . . . . . . . . . . 4214 1 1306 . 1 1 124 124 MET HB3 H 1 1.998 . . . . . . . . . . . 4214 1 1307 . 1 1 124 124 MET CG C 13 32.103 . . . . . . . . . . . 4214 1 1308 . 1 1 124 124 MET HG2 H 1 2.439 . . . . . . . . . . . 4214 1 1309 . 1 1 124 124 MET HG3 H 1 2.349 . . . . . . . . . . . 4214 1 1310 . 1 1 125 125 GLY N N 15 107.556 . . . . . . . . . . . 4214 1 1311 . 1 1 125 125 GLY H H 1 8.042 . . . . . . . . . . . 4214 1 1312 . 1 1 126 126 CYS N N 15 118.211 . . . . . . . . . . . 4214 1 1313 . 1 1 126 126 CYS H H 1 8.040 . . . . . . . . . . . 4214 1 1314 . 1 1 126 126 CYS CA C 13 54.688 . . . . . . . . . . . 4214 1 1315 . 1 1 126 126 CYS HA H 1 4.727 . . . . . . . . . . . 4214 1 1316 . 1 1 126 126 CYS CB C 13 40.028 . . . . . . . . . . . 4214 1 1317 . 1 1 126 126 CYS HB2 H 1 3.377 . . . . . . . . . . . 4214 1 1318 . 1 1 126 126 CYS HB3 H 1 2.968 . . . . . . . . . . . 4214 1 1319 . 1 1 127 127 GLU N N 15 126.452 . . . . . . . . . . . 4214 1 1320 . 1 1 127 127 GLU H H 1 8.016 . . . . . . . . . . . 4214 1 1321 . 1 1 127 127 GLU CA C 13 58.193 . . . . . . . . . . . 4214 1 1322 . 1 1 127 127 GLU HA H 1 4.114 . . . . . . . . . . . 4214 1 1323 . 1 1 127 127 GLU CB C 13 31.068 . . . . . . . . . . . 4214 1 1324 . 1 1 127 127 GLU HB2 H 1 2.038 . . . . . . . . . . . 4214 1 1325 . 1 1 127 127 GLU HB3 H 1 1.885 . . . . . . . . . . . 4214 1 1326 . 1 1 127 127 GLU CG C 13 36.657 . . . . . . . . . . . 4214 1 1327 . 1 1 127 127 GLU HG2 H 1 2.205 . . . . . . . . . . . 4214 1 1328 . 1 1 127 127 GLU HG3 H 1 2.205 . . . . . . . . . . . 4214 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 4214 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4214 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 CYS HA . . . . 1 1 3 3 CYS H . . . 5.10 . . 2.00 . . . . . . . . . . . 4214 1 2 3JHNHA . 1 1 4 4 SER HA . . . . 1 1 4 4 SER H . . . 4.00 . . 0.50 . . . . . . . . . . . 4214 1 3 3JHNHA . 1 1 6 6 VAL HA . . . . 1 1 6 6 VAL H . . . 8.76 . . 0.27 . . . . . . . . . . . 4214 1 4 3JHNHA . 1 1 7 7 HIS HA . . . . 1 1 7 7 HIS H . . . 7.20 . . 0.50 . . . . . . . . . . . 4214 1 5 3JHNHA . 1 1 9 9 GLN HA . . . . 1 1 9 9 GLN H . . . 4.10 . . 2.00 . . . . . . . . . . . 4214 1 6 3JHNHA . 1 1 10 10 GLN HA . . . . 1 1 10 10 GLN H . . . 7.08 . . 0.55 . . . . . . . . . . . 4214 1 7 3JHNHA . 1 1 11 11 ALA HA . . . . 1 1 11 11 ALA H . . . 8.83 . . 0.40 . . . . . . . . . . . 4214 1 8 3JHNHA . 1 1 12 12 PHE HA . . . . 1 1 12 12 PHE H . . . 4.62 . . 0.59 . . . . . . . . . . . 4214 1 9 3JHNHA . 1 1 14 14 ASN HA . . . . 1 1 14 14 ASN H . . . 6.60 . . 0.50 . . . . . . . . . . . 4214 1 10 3JHNHA . 1 1 14 14 ASN HB2 . . . . 1 1 14 14 ASN H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 11 3JHNHA . 1 1 14 14 ASN HB3 . . . . 1 1 14 14 ASN H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 12 3JHNHA . 1 1 15 15 ALA HA . . . . 1 1 15 15 ALA H . . . 5.10 . . 0.50 . . . . . . . . . . . 4214 1 13 3JHNHA . 1 1 16 16 ASP HA . . . . 1 1 16 16 ASP H . . . 6.18 . . 0.41 . . . . . . . . . . . 4214 1 14 3JHNHA . 1 1 16 16 ASP HB2 . . . . 1 1 16 16 ASP H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 15 3JHNHA . 1 1 16 16 ASP HB3 . . . . 1 1 16 16 ASP H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 16 3JHNHA . 1 1 17 17 VAL HA . . . . 1 1 17 17 VAL H . . . 11.80 . . 2.00 . . . . . . . . . . . 4214 1 17 3JHNHA . 1 1 18 18 VAL HA . . . . 1 1 18 18 VAL H . . . 8.52 . . 0.14 . . . . . . . . . . . 4214 1 18 3JHNHA . 1 1 19 19 ILE HA . . . . 1 1 19 19 ILE H . . . 9.90 . . 0.50 . . . . . . . . . . . 4214 1 19 3JHNHA . 1 1 20 20 ARG HA . . . . 1 1 20 20 ARG H . . . 10.90 . . 0.50 . . . . . . . . . . . 4214 1 20 3JHNHA . 1 1 21 21 THR HA . . . . 1 1 21 21 THR H . . . 9.50 . . 0.50 . . . . . . . . . . . 4214 1 21 3JHNHA . 1 1 23 23 ALA HA . . . . 1 1 23 23 ALA H . . . 9.10 . . 0.50 . . . . . . . . . . . 4214 1 22 3JHNHA . 1 1 24 24 VAL HA . . . . 1 1 24 24 VAL H . . . 7.79 . . 0.16 . . . . . . . . . . . 4214 1 23 3JHNHA . 1 1 25 25 SER HA . . . . 1 1 25 25 SER H . . . 6.3 . . 2.00 . . . . . . . . . . . 4214 1 24 3JHNHA . 1 1 26 26 GLU HA . . . . 1 1 26 26 GLU H . . . 8.35 . . 0.25 . . . . . . . . . . . 4214 1 25 3JHNHA . 1 1 27 27 LYS HA . . . . 1 1 27 27 LYS H . . . 8.21 . . 0.29 . . . . . . . . . . . 4214 1 26 3JHNHA . 1 1 28 28 GLU HA . . . . 1 1 28 28 GLU H . . . 7.50 . . 0.50 . . . . . . . . . . . 4214 1 27 3JHNHA . 1 1 29 29 VAL HA . . . . 1 1 29 29 VAL H . . . 8.70 . . 0.19 . . . . . . . . . . . 4214 1 28 3JHNHA . 1 1 30 30 ASP HA . . . . 1 1 30 30 ASP H . . . 7.35 . . 0.22 . . . . . . . . . . . 4214 1 29 3JHNHA . 1 1 30 30 ASP HB2 . . . . 1 1 30 30 ASP H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 30 3JHNHA . 1 1 30 30 ASP HB3 . . . . 1 1 30 30 ASP H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 31 3JHNHA . 1 1 31 31 SER HA . . . . 1 1 31 31 SER H . . . 9.10 . . 0.50 . . . . . . . . . . . 4214 1 32 3JHNHA . 1 1 33 33 ASN HA . . . . 1 1 33 33 ASN H . . . 8.37 . . 0.17 . . . . . . . . . . . 4214 1 33 3JHNHA . 1 1 33 33 ASN HB2 . . . . 1 1 33 33 ASN H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 34 3JHNHA . 1 1 33 33 ASN HB3 . . . . 1 1 33 33 ASN H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 35 3JHNHA . 1 1 34 34 ASP HA . . . . 1 1 34 34 ASP H . . . 8.30 . . 0.50 . . . . . . . . . . . 4214 1 36 3JHNHA . 1 1 34 34 ASP HB2 . . . . 1 1 34 34 ASP H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 37 3JHNHA . 1 1 34 34 ASP HB3 . . . . 1 1 34 34 ASP H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 38 3JHNHA . 1 1 35 35 ILE HA . . . . 1 1 35 35 ILE H . . . 2.30 . . 0.50 . . . . . . . . . . . 4214 1 39 3JHNHA . 1 1 36 36 TYR HA . . . . 1 1 36 36 TYR H . . . 8.84 . . 0.18 . . . . . . . . . . . 4214 1 40 3JHNHA . 1 1 36 36 TYR HB2 . . . . 1 1 36 36 TYR H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 41 3JHNHA . 1 1 36 36 TYR HB3 . . . . 1 1 36 36 TYR H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 42 3JHNHA . 1 1 38 38 ASN HA . . . . 1 1 38 38 ASN H . . . 7.29 . . 0.17 . . . . . . . . . . . 4214 1 43 3JHNHA . 1 1 40 40 ILE HA . . . . 1 1 40 40 ILE H . . . 9.80 . . 0.50 . . . . . . . . . . . 4214 1 44 3JHNHA . 1 1 41 41 LYS HA . . . . 1 1 41 41 LYS H . . . 7.39 . . 0.10 . . . . . . . . . . . 4214 1 45 3JHNHA . 1 1 41 41 LYS HB2 . . . . 1 1 41 41 LYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 46 3JHNHA . 1 1 41 41 LYS HB3 . . . . 1 1 41 41 LYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 47 3JHNHA . 1 1 42 42 ARG HA . . . . 1 1 42 42 ARG H . . . 7.97 . . 0.42 . . . . . . . . . . . 4214 1 48 3JHNHA . 1 1 42 42 ARG HB2 . . . . 1 1 42 42 ARG H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 49 3JHNHA . 1 1 42 42 ARG HB3 . . . . 1 1 42 42 ARG H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 50 3JHNHA . 1 1 43 43 ILE HA . . . . 1 1 43 43 ILE H . . . 10.40 . . 0.50 . . . . . . . . . . . 4214 1 51 3JHNHA . 1 1 44 44 GLN HA . . . . 1 1 44 44 GLN H . . . 7.79 . . 0.10 . . . . . . . . . . . 4214 1 52 3JHNHA . 1 1 45 45 TYR HA . . . . 1 1 45 45 TYR H . . . 10.60 . . 0.50 . . . . . . . . . . . 4214 1 53 3JHNHA . 1 1 45 45 TYR HB2 . . . . 1 1 45 45 TYR H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 54 3JHNHA . 1 1 45 45 TYR HB3 . . . . 1 1 45 45 TYR H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 55 3JHNHA . 1 1 46 46 GLU HA . . . . 1 1 46 46 GLU H . . . 7.18 . . 0.10 . . . . . . . . . . . 4214 1 56 3JHNHA . 1 1 46 46 GLU HB2 . . . . 1 1 46 46 GLU H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 57 3JHNHA . 1 1 46 46 GLU HB3 . . . . 1 1 46 46 GLU H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 58 3JHNHA . 1 1 47 47 ILE HA . . . . 1 1 47 47 ILE H . . . 10.22 . . 0.39 . . . . . . . . . . . 4214 1 59 3JHNHA . 1 1 48 48 LYS HA . . . . 1 1 48 48 LYS H . . . 9.30 . . 0.49 . . . . . . . . . . . 4214 1 60 3JHNHA . 1 1 48 48 LYS HB2 . . . . 1 1 48 48 LYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 61 3JHNHA . 1 1 48 48 LYS HB3 . . . . 1 1 48 48 LYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 62 3JHNHA . 1 1 49 49 GLN HA . . . . 1 1 49 49 GLN H . . . 6.58 . . 0.56 . . . . . . . . . . . 4214 1 63 3JHNHA . 1 1 50 50 ILE HA . . . . 1 1 50 50 ILE H . . . 6.50 . . 0.50 . . . . . . . . . . . 4214 1 64 3JHNHA . 1 1 51 51 LYS HA . . . . 1 1 51 51 LYS H . . . 7.20 . . 0.50 . . . . . . . . . . . 4214 1 65 3JHNHA . 1 1 52 52 MET HA . . . . 1 1 52 52 MET H . . . 9.40 . . 0.50 . . . . . . . . . . . 4214 1 66 3JHNHA . 1 1 53 53 PHE HA . . . . 1 1 53 53 PHE H . . . 11.20 . . 0.50 . . . . . . . . . . . 4214 1 67 3JHNHA . 1 1 53 53 PHE HB2 . . . . 1 1 53 53 PHE H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 68 3JHNHA . 1 1 53 53 PHE HB3 . . . . 1 1 53 53 PHE H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 69 3JHNHA . 1 1 54 54 LYS HA . . . . 1 1 54 54 LYS H . . . 7.50 . . 0.37 . . . . . . . . . . . 4214 1 70 3JHNHA . 1 1 54 54 LYS HB2 . . . . 1 1 54 54 LYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 71 3JHNHA . 1 1 54 54 LYS HB3 . . . . 1 1 54 54 LYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 72 3JHNHA . 1 1 57 57 GLU HA . . . . 1 1 57 57 GLU H . . . 5.94 . . 0.24 . . . . . . . . . . . 4214 1 73 3JHNHA . 1 1 58 58 LYS HA . . . . 1 1 58 58 LYS H . . . 7.30 . . 0.50 . . . . . . . . . . . 4214 1 74 3JHNHA . 1 1 58 58 LYS HB2 . . . . 1 1 58 58 LYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 75 3JHNHA . 1 1 58 58 LYS HB3 . . . . 1 1 58 58 LYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 76 3JHNHA . 1 1 59 59 ASP HA . . . . 1 1 59 59 ASP H . . . 2.50 . . 0.50 . . . . . . . . . . . 4214 1 77 3JHNHA . 1 1 60 60 ILE HA . . . . 1 1 60 60 ILE H . . . 6.00 . . 0.50 . . . . . . . . . . . 4214 1 78 3JHNHA . 1 1 61 61 GLU HA . . . . 1 1 61 61 GLU H . . . 12.20 . . 0.50 . . . . . . . . . . . 4214 1 79 3JHNHA . 1 1 61 61 GLU HB2 . . . . 1 1 61 61 GLU H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 80 3JHNHA . 1 1 61 61 GLU HB3 . . . . 1 1 61 61 GLU H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 81 3JHNHA . 1 1 62 62 PHE HA . . . . 1 1 62 62 PHE H . . . 2.70 . . 2.00 . . . . . . . . . . . 4214 1 82 3JHNHA . 1 1 62 62 PHE HB2 . . . . 1 1 62 62 PHE H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 83 3JHNHA . 1 1 62 62 PHE HB3 . . . . 1 1 62 62 PHE H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 84 3JHNHA . 1 1 63 63 ILE HA . . . . 1 1 63 63 ILE H . . . 8.59 . . 0.38 . . . . . . . . . . . 4214 1 85 3JHNHA . 1 1 64 64 TYR HA . . . . 1 1 64 64 TYR H . . . 10.31 . . 0.64 . . . . . . . . . . . 4214 1 86 3JHNHA . 1 1 65 65 THR HA . . . . 1 1 65 65 THR H . . . 7.50 . . 0.50 . . . . . . . . . . . 4214 1 87 3JHNHA . 1 1 66 66 ALA HA . . . . 1 1 66 66 ALA H . . . 5.40 . . 0.70 . . . . . . . . . . . 4214 1 88 3JHNHA . 1 1 71 71 VAL HA . . . . 1 1 71 71 VAL H . . . 13.50 . . 0.50 . . . . . . . . . . . 4214 1 89 3JHNHA . 1 1 72 72 CYS HA . . . . 1 1 72 72 CYS H . . . 12.00 . . 0.50 . . . . . . . . . . . 4214 1 90 3JHNHA . 1 1 74 74 VAL HA . . . . 1 1 74 74 VAL H . . . 10.30 . . 0.50 . . . . . . . . . . . 4214 1 91 3JHNHA . 1 1 75 75 SER HA . . . . 1 1 75 75 SER H . . . 6.71 . . 0.87 . . . . . . . . . . . 4214 1 92 3JHNHA . 1 1 76 76 LEU HA . . . . 1 1 76 76 LEU H . . . 10.00 . . 0.50 . . . . . . . . . . . 4214 1 93 3JHNHA . 1 1 76 76 LEU HB2 . . . . 1 1 76 76 LEU H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 94 3JHNHA . 1 1 76 76 LEU HB3 . . . . 1 1 76 76 LEU H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 95 3JHNHA . 1 1 77 77 ASP HA . . . . 1 1 77 77 ASP H . . . 8.80 . . 0.27 . . . . . . . . . . . 4214 1 96 3JHNHA . 1 1 77 77 ASP HB2 . . . . 1 1 77 77 ASP H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 97 3JHNHA . 1 1 77 77 ASP HB3 . . . . 1 1 77 77 ASP H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 98 3JHNHA . 1 1 78 78 VAL HA . . . . 1 1 78 78 VAL H . . . 7.20 . . 0.50 . . . . . . . . . . . 4214 1 99 3JHNHA . 1 1 81 81 LYS HA . . . . 1 1 81 81 LYS H . . . 7.17 . . 0.35 . . . . . . . . . . . 4214 1 100 3JHNHA . 1 1 82 82 LYS HA . . . . 1 1 82 82 LYS H . . . 4.90 . . 0.50 . . . . . . . . . . . 4214 1 101 3JHNHA . 1 1 82 82 LYS HB2 . . . . 1 1 82 82 LYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 102 3JHNHA . 1 1 82 82 LYS HB3 . . . . 1 1 82 82 LYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 103 3JHNHA . 1 1 83 83 GLU HA . . . . 1 1 83 83 GLU H . . . 8.19 . . 0.26 . . . . . . . . . . . 4214 1 104 3JHNHA . 1 1 84 84 TYR HA . . . . 1 1 84 84 TYR H . . . 11.00 . . 0.50 . . . . . . . . . . . 4214 1 105 3JHNHA . 1 1 84 84 TYR HB2 . . . . 1 1 84 84 TYR H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 106 3JHNHA . 1 1 84 84 TYR HB3 . . . . 1 1 84 84 TYR H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 107 3JHNHA . 1 1 85 85 LEU HA . . . . 1 1 85 85 LEU H . . . 9.90 . . 0.50 . . . . . . . . . . . 4214 1 108 3JHNHA . 1 1 86 86 ILE HA . . . . 1 1 86 86 ILE H . . . 10.60 . . 0.50 . . . . . . . . . . . 4214 1 109 3JHNHA . 1 1 87 87 ALA HA . . . . 1 1 87 87 ALA H . . . 9.88 . . 0.69 . . . . . . . . . . . 4214 1 110 3JHNHA . 1 1 90 90 ALA HA . . . . 1 1 90 90 ALA H . . . 6.70 . . 0.50 . . . . . . . . . . . 4214 1 111 3JHNHA . 1 1 91 91 GLU HA . . . . 1 1 91 91 GLU H . . . 7.98 . . 0.29 . . . . . . . . . . . 4214 1 112 3JHNHA . 1 1 91 91 GLU HB2 . . . . 1 1 91 91 GLU H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 113 3JHNHA . 1 1 91 91 GLU HB3 . . . . 1 1 91 91 GLU H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 114 3JHNHA . 1 1 93 93 ASP HA . . . . 1 1 93 93 ASP H . . . 5.91 . . 0.30 . . . . . . . . . . . 4214 1 115 3JHNHA . 1 1 95 95 LYS HA . . . . 1 1 95 95 LYS H . . . 9.17 . . 0.30 . . . . . . . . . . . 4214 1 116 3JHNHA . 1 1 95 95 LYS HB2 . . . . 1 1 95 95 LYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 117 3JHNHA . 1 1 95 95 LYS HB3 . . . . 1 1 95 95 LYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 118 3JHNHA . 1 1 96 96 MET HA . . . . 1 1 96 96 MET H . . . 8.04 . . 0.54 . . . . . . . . . . . 4214 1 119 3JHNHA . 1 1 96 96 MET HB2 . . . . 1 1 96 96 MET H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 120 3JHNHA . 1 1 96 96 MET HB3 . . . . 1 1 96 96 MET H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 121 3JHNHA . 1 1 97 97 HIS HA . . . . 1 1 97 97 HIS H . . . 8.70 . . 0.20 . . . . . . . . . . . 4214 1 122 3JHNHA . 1 1 97 97 HIS HB2 . . . . 1 1 97 97 HIS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 123 3JHNHA . 1 1 97 97 HIS HB3 . . . . 1 1 97 97 HIS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 124 3JHNHA . 1 1 98 98 ILE HA . . . . 1 1 98 98 ILE H . . . 10.90 . . 0.50 . . . . . . . . . . . 4214 1 125 3JHNHA . 1 1 99 99 THR HA . . . . 1 1 99 99 THR H . . . 11.60 . . 0.50 . . . . . . . . . . . 4214 1 126 3JHNHA . 1 1 100 100 LEU HA . . . . 1 1 100 100 LEU H . . . 6.03 . . 0.37 . . . . . . . . . . . 4214 1 127 3JHNHA . 1 1 101 101 CYS HA . . . . 1 1 101 101 CYS H . . . 8.02 . . 0.53 . . . . . . . . . . . 4214 1 128 3JHNHA . 1 1 101 101 CYS HB2 . . . . 1 1 101 101 CYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 129 3JHNHA . 1 1 101 101 CYS HB3 . . . . 1 1 101 101 CYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 130 3JHNHA . 1 1 102 102 ASP HA . . . . 1 1 102 102 ASP H . . . 7.70 . . 0.50 . . . . . . . . . . . 4214 1 131 3JHNHA . 1 1 102 102 ASP HB2 . . . . 1 1 102 102 ASP H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 132 3JHNHA . 1 1 102 102 ASP HB3 . . . . 1 1 102 102 ASP H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 133 3JHNHA . 1 1 103 103 PHE HA . . . . 1 1 103 103 PHE H . . . 7.35 . . 0.65 . . . . . . . . . . . 4214 1 134 3JHNHA . 1 1 104 104 ILE HA . . . . 1 1 104 104 ILE H . . . 10.00 . . 0.50 . . . . . . . . . . . 4214 1 135 3JHNHA . 1 1 105 105 VAL HA . . . . 1 1 105 105 VAL H . . . 9.10 . . 0.50 . . . . . . . . . . . 4214 1 136 3JHNHA . 1 1 107 107 TRP HA . . . . 1 1 107 107 TRP H . . . 2.30 . . 0.50 . . . . . . . . . . . 4214 1 137 3JHNHA . 1 1 108 108 ASP HA . . . . 1 1 108 108 ASP H . . . 4.10 . . 0.50 . . . . . . . . . . . 4214 1 138 3JHNHA . 1 1 109 109 THR HA . . . . 1 1 109 109 THR H . . . 9.90 . . 0.50 . . . . . . . . . . . 4214 1 139 3JHNHA . 1 1 110 110 LEU HA . . . . 1 1 110 110 LEU H . . . 5.50 . . 0.50 . . . . . . . . . . . 4214 1 140 3JHNHA . 1 1 110 110 LEU HB2 . . . . 1 1 110 110 LEU H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 141 3JHNHA . 1 1 110 110 LEU HB3 . . . . 1 1 110 110 LEU H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 142 3JHNHA . 1 1 111 111 SER HA . . . . 1 1 111 111 SER H . . . 6.00 . . 0.50 . . . . . . . . . . . 4214 1 143 3JHNHA . 1 1 112 112 THR HA . . . . 1 1 112 112 THR H . . . 2.70 . . 0.50 . . . . . . . . . . . 4214 1 144 3JHNHA . 1 1 113 113 THR HA . . . . 1 1 113 113 THR H . . . 4.36 . . 1.25 . . . . . . . . . . . 4214 1 145 3JHNHA . 1 1 114 114 GLN HA . . . . 1 1 114 114 GLN H . . . 5.10 . . 0.50 . . . . . . . . . . . 4214 1 146 3JHNHA . 1 1 114 114 GLN HB2 . . . . 1 1 114 114 GLN H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 147 3JHNHA . 1 1 114 114 GLN HB3 . . . . 1 1 114 114 GLN H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 148 3JHNHA . 1 1 115 115 LYS HA . . . . 1 1 115 115 LYS H . . . 6.04 . . 0.43 . . . . . . . . . . . 4214 1 149 3JHNHA . 1 1 116 116 LYS HA . . . . 1 1 116 116 LYS H . . . 6.02 . . 0.29 . . . . . . . . . . . 4214 1 150 3JHNHA . 1 1 118 118 LEU HA . . . . 1 1 118 118 LEU H . . . 3.40 . . 0.50 . . . . . . . . . . . 4214 1 151 3JHNHA . 1 1 118 118 LEU HB2 . . . . 1 1 118 118 LEU H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 152 3JHNHA . 1 1 118 118 LEU HB3 . . . . 1 1 118 118 LEU H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 153 3JHNHA . 1 1 119 119 ASN HA . . . . 1 1 119 119 ASN H . . . 6.82 . . 0.32 . . . . . . . . . . . 4214 1 154 3JHNHA . 1 1 120 120 HIS HA . . . . 1 1 120 120 HIS H . . . 4.50 . . 2.10 . . . . . . . . . . . 4214 1 155 3JHNHA . 1 1 121 121 ARG HA . . . . 1 1 121 121 ARG H . . . 4.30 . . 2.00 . . . . . . . . . . . 4214 1 156 3JHNHA . 1 1 121 121 ARG HB2 . . . . 1 1 121 121 ARG H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 157 3JHNHA . 1 1 121 121 ARG HB3 . . . . 1 1 121 121 ARG H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 158 3JHNHA . 1 1 122 122 TYR HA . . . . 1 1 122 122 TYR H . . . 7.13 . . 0.34 . . . . . . . . . . . 4214 1 159 3JHNHA . 1 1 123 123 GLN HA . . . . 1 1 123 123 GLN H . . . 6.58 . . 0.48 . . . . . . . . . . . 4214 1 160 3JHNHA . 1 1 124 124 MET HA . . . . 1 1 124 124 MET H . . . 4.00 . . 0.50 . . . . . . . . . . . 4214 1 161 3JHNHA . 1 1 126 126 CYS HA . . . . 1 1 126 126 CYS H . . . 7.70 . . 0.50 . . . . . . . . . . . 4214 1 162 3JHNHA . 1 1 126 126 CYS HB2 . . . . 1 1 126 126 CYS H . . . -6.00 . . 1.00 . . . . . . . . . . . 4214 1 163 3JHNHA . 1 1 126 126 CYS HB3 . . . . 1 1 126 126 CYS H . . . -1.00 . . 1.00 . . . . . . . . . . . 4214 1 164 3JHNHA . 1 1 127 127 GLU HA . . . . 1 1 127 127 GLU H . . . 7.50 . . 0.50 . . . . . . . . . . . 4214 1 stop_ save_