data_5044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5044 _Entry.Title ; 1H, 13C, and 15N Chemical shift assignments for the third Immunoglobulin domain from the neural cell adhesion molecule, N-CAM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-06-05 _Entry.Accession_date 2001-06-05 _Entry.Last_release_date 2001-11-14 _Entry.Original_release_date 2001-11-14 _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 A. Atkins . R. . 5044 2 J. Chung . . . 5044 3 S. Deechongkit . . . 5044 4 E. Little . B. . 5044 5 G. Edelman . M. . 5044 6 P. Wright . E. . 5044 7 B. Cunningham . A. . 5044 8 H. Dyson . J. . 5044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 324 5044 '15N chemical shifts' 111 5044 '1H chemical shifts' 721 5044 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-11-14 2001-06-05 original author . 5044 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1IE5 'BMRB Entry Tracking System' 5044 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5044 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21363704 _Citation.DOI . _Citation.PubMed_ID 11469865 _Citation.Full_citation . _Citation.Title ; Solution Structure of the Third Immunoglobulin Domain of the Neural Cell Adhesion Molecule N-CAM: Can Solution Studies Define the Mechanism of Homophilic Binding? ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 311 _Citation.Journal_issue 1 _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 161 _Citation.Page_last 172 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Atkins . R. . 5044 1 2 J. Chung . . . 5044 1 3 S. Deechongkit . . . 5044 1 4 E. Little . B. . 5044 1 5 G. Edelman . M. . 5044 1 6 P. Wright . E. . 5044 1 7 B. Cunningham . A. . 5044 1 8 H. Dyson . J. . 5044 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Intermediate Immunoglobulin fold' 5044 1 stop_ save_ save_ref_DYANA _Citation.Sf_category citations _Citation.Sf_framecode ref_DYANA _Citation.Entry_ID 5044 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation . _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. . . 5044 2 2 C. Mumenthaler C. . . 5044 2 3 K. Wuthrich K. . . 5044 2 stop_ save_ save_ref_SANE _Citation.Sf_category citations _Citation.Sf_framecode ref_SANE _Citation.Entry_ID 5044 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11370778 _Citation.Full_citation . _Citation.Title 'SANE (Structure Assisted NOE Evaluation): an automated model-based approach for NOE assignment.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 19 _Citation.Journal_issue 4 _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 321 _Citation.Page_last 329 _Citation.Year 2001 _Citation.Details ; A reliable automated approach for assignment of NOESY spectra would allow more rapid determination of protein structures by NMR. In this paper we describe a semi-automated procedure for complete NOESY assignment (SANE, Structure Assisted NOE Evaluation), coupled to an iterative procedure for NMR structure determination where the user is directly involved. Our method is similar to ARIA [Nilges et al. (1997) J. Mol. Biol., 269, 408-422], but is compatible with the molecular dynamics suites AMBER and DYANA. The method is ideal for systems where an initial model or crystal structure is available, but has also been used successfully for ab initio structure determination. Use of this semi-automated iterative approach assists in the identification of errors in the NOE assignments to short-cut the path to an NMR solution structure. ; 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 'B. M.' Duggan B. M. . 5044 3 2 'G. B.' Legge G. B. . 5044 3 3 'H. J.' Dyson H. J. . 5044 3 4 'P. E.' Wright P. E. . 5044 3 stop_ save_ save_ref_AMBER _Citation.Sf_category citations _Citation.Sf_framecode ref_AMBER _Citation.Entry_ID 5044 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 11183777 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _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_NMRView _Citation.Sf_category citations _Citation.Sf_framecode ref_NMRView _Citation.Entry_ID 5044 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRView: A computer program for the visualization and analysis of NMR data' _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 4 _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 603 _Citation.Page_last 614 _Citation.Year 1994 _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 B. Johnson . A. . 5044 5 2 R. Blevins . A. . 5044 5 stop_ save_ save_ref_NMRPipe _Citation.Sf_category citations _Citation.Sf_framecode ref_NMRPipe _Citation.Entry_ID 5044 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96088118 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 3 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _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. Delaglio . . . 5044 6 2 S. Grzesiek . . . 5044 6 3 G. Vuister . W. . 5044 6 4 G. Zhu . . . 5044 6 5 J. Pfeifer . . . 5044 6 6 A. Bax . . . 5044 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_N-CAM _Assembly.Sf_category assembly _Assembly.Sf_framecode system_N-CAM _Assembly.Entry_ID 5044 _Assembly.ID 1 _Assembly.Name 'NEURAL CELL ADHESION MOLECULE' _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 5044 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 IgIII 1 $N-CAM_IgIII . . . native . . . . . 5044 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 . . CYS 35 35 SG . 1 . 1 CYS 87 87 SG . . . . . . . . . . 5044 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 . PDB 1IE5 . . . . . . 5044 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID N-CAM abbreviation 5044 1 'NEURAL CELL ADHESION MOLECULE' system 5044 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'cell adhesion molecule' 5044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-CAM_IgIII _Entity.Sf_category entity _Entity.Sf_framecode N-CAM_IgIII _Entity.Entry_ID 5044 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Third Immunoglobulin domain of the Neural cell adhesion molecule' _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 ; GKDIQVIVNVPPSVRARQST MNATANLSQSVTLACDADGF PEPTMTWTKDGEPIEQEDNE EKYSFNYDGSELIIKKVDKS DEAEYICIAENKAGEQDATI HLKVFAK ; _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 107 _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 11839 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Third immunoglobulin domain' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1IE5 . "Nmr Structure Of The Third Immunoglobulin Domain From The Neural Cell Adhesion Molecule" . . . . . 100.00 107 100.00 100.00 2.33e-72 . . . . 5044 1 2 no REF XP_010213927 . "PREDICTED: neural cell adhesion molecule 1-like, partial [Tinamus guttatus]" . . . . . 99.07 407 97.17 100.00 5.34e-66 . . . . 5044 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'N-CAM IgIII' abbreviation 5044 1 'Third Immunoglobulin domain of the Neural cell adhesion molecule' common 5044 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 . GLY . 5044 1 2 . LYS . 5044 1 3 . ASP . 5044 1 4 . ILE . 5044 1 5 . GLN . 5044 1 6 . VAL . 5044 1 7 . ILE . 5044 1 8 . VAL . 5044 1 9 . ASN . 5044 1 10 . VAL . 5044 1 11 . PRO . 5044 1 12 . PRO . 5044 1 13 . SER . 5044 1 14 . VAL . 5044 1 15 . ARG . 5044 1 16 . ALA . 5044 1 17 . ARG . 5044 1 18 . GLN . 5044 1 19 . SER . 5044 1 20 . THR . 5044 1 21 . MET . 5044 1 22 . ASN . 5044 1 23 . ALA . 5044 1 24 . THR . 5044 1 25 . ALA . 5044 1 26 . ASN . 5044 1 27 . LEU . 5044 1 28 . SER . 5044 1 29 . GLN . 5044 1 30 . SER . 5044 1 31 . VAL . 5044 1 32 . THR . 5044 1 33 . LEU . 5044 1 34 . ALA . 5044 1 35 . CYS . 5044 1 36 . ASP . 5044 1 37 . ALA . 5044 1 38 . ASP . 5044 1 39 . GLY . 5044 1 40 . PHE . 5044 1 41 . PRO . 5044 1 42 . GLU . 5044 1 43 . PRO . 5044 1 44 . THR . 5044 1 45 . MET . 5044 1 46 . THR . 5044 1 47 . TRP . 5044 1 48 . THR . 5044 1 49 . LYS . 5044 1 50 . ASP . 5044 1 51 . GLY . 5044 1 52 . GLU . 5044 1 53 . PRO . 5044 1 54 . ILE . 5044 1 55 . GLU . 5044 1 56 . GLN . 5044 1 57 . GLU . 5044 1 58 . ASP . 5044 1 59 . ASN . 5044 1 60 . GLU . 5044 1 61 . GLU . 5044 1 62 . LYS . 5044 1 63 . TYR . 5044 1 64 . SER . 5044 1 65 . PHE . 5044 1 66 . ASN . 5044 1 67 . TYR . 5044 1 68 . ASP . 5044 1 69 . GLY . 5044 1 70 . SER . 5044 1 71 . GLU . 5044 1 72 . LEU . 5044 1 73 . ILE . 5044 1 74 . ILE . 5044 1 75 . LYS . 5044 1 76 . LYS . 5044 1 77 . VAL . 5044 1 78 . ASP . 5044 1 79 . LYS . 5044 1 80 . SER . 5044 1 81 . ASP . 5044 1 82 . GLU . 5044 1 83 . ALA . 5044 1 84 . GLU . 5044 1 85 . TYR . 5044 1 86 . ILE . 5044 1 87 . CYS . 5044 1 88 . ILE . 5044 1 89 . ALA . 5044 1 90 . GLU . 5044 1 91 . ASN . 5044 1 92 . LYS . 5044 1 93 . ALA . 5044 1 94 . GLY . 5044 1 95 . GLU . 5044 1 96 . GLN . 5044 1 97 . ASP . 5044 1 98 . ALA . 5044 1 99 . THR . 5044 1 100 . ILE . 5044 1 101 . HIS . 5044 1 102 . LEU . 5044 1 103 . LYS . 5044 1 104 . VAL . 5044 1 105 . PHE . 5044 1 106 . ALA . 5044 1 107 . LYS . 5044 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 . GLY 1 1 5044 1 . LYS 2 2 5044 1 . ASP 3 3 5044 1 . ILE 4 4 5044 1 . GLN 5 5 5044 1 . VAL 6 6 5044 1 . ILE 7 7 5044 1 . VAL 8 8 5044 1 . ASN 9 9 5044 1 . VAL 10 10 5044 1 . PRO 11 11 5044 1 . PRO 12 12 5044 1 . SER 13 13 5044 1 . VAL 14 14 5044 1 . ARG 15 15 5044 1 . ALA 16 16 5044 1 . ARG 17 17 5044 1 . GLN 18 18 5044 1 . SER 19 19 5044 1 . THR 20 20 5044 1 . MET 21 21 5044 1 . ASN 22 22 5044 1 . ALA 23 23 5044 1 . THR 24 24 5044 1 . ALA 25 25 5044 1 . ASN 26 26 5044 1 . LEU 27 27 5044 1 . SER 28 28 5044 1 . GLN 29 29 5044 1 . SER 30 30 5044 1 . VAL 31 31 5044 1 . THR 32 32 5044 1 . LEU 33 33 5044 1 . ALA 34 34 5044 1 . CYS 35 35 5044 1 . ASP 36 36 5044 1 . ALA 37 37 5044 1 . ASP 38 38 5044 1 . GLY 39 39 5044 1 . PHE 40 40 5044 1 . PRO 41 41 5044 1 . GLU 42 42 5044 1 . PRO 43 43 5044 1 . THR 44 44 5044 1 . MET 45 45 5044 1 . THR 46 46 5044 1 . TRP 47 47 5044 1 . THR 48 48 5044 1 . LYS 49 49 5044 1 . ASP 50 50 5044 1 . GLY 51 51 5044 1 . GLU 52 52 5044 1 . PRO 53 53 5044 1 . ILE 54 54 5044 1 . GLU 55 55 5044 1 . GLN 56 56 5044 1 . GLU 57 57 5044 1 . ASP 58 58 5044 1 . ASN 59 59 5044 1 . GLU 60 60 5044 1 . GLU 61 61 5044 1 . LYS 62 62 5044 1 . TYR 63 63 5044 1 . SER 64 64 5044 1 . PHE 65 65 5044 1 . ASN 66 66 5044 1 . TYR 67 67 5044 1 . ASP 68 68 5044 1 . GLY 69 69 5044 1 . SER 70 70 5044 1 . GLU 71 71 5044 1 . LEU 72 72 5044 1 . ILE 73 73 5044 1 . ILE 74 74 5044 1 . LYS 75 75 5044 1 . LYS 76 76 5044 1 . VAL 77 77 5044 1 . ASP 78 78 5044 1 . LYS 79 79 5044 1 . SER 80 80 5044 1 . ASP 81 81 5044 1 . GLU 82 82 5044 1 . ALA 83 83 5044 1 . GLU 84 84 5044 1 . TYR 85 85 5044 1 . ILE 86 86 5044 1 . CYS 87 87 5044 1 . ILE 88 88 5044 1 . ALA 89 89 5044 1 . GLU 90 90 5044 1 . ASN 91 91 5044 1 . LYS 92 92 5044 1 . ALA 93 93 5044 1 . GLY 94 94 5044 1 . GLU 95 95 5044 1 . GLN 96 96 5044 1 . ASP 97 97 5044 1 . ALA 98 98 5044 1 . THR 99 99 5044 1 . ILE 100 100 5044 1 . HIS 101 101 5044 1 . LEU 102 102 5044 1 . LYS 103 103 5044 1 . VAL 104 104 5044 1 . PHE 105 105 5044 1 . ALA 106 106 5044 1 . LYS 107 107 5044 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 5044 _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-CAM_IgIII . 9031 organism . 'gallus gallus' chicken . . Eukaryota Metazoa gallus gallus . . . . . . . . . . . . 'membrane protein' . . . . . . . . 5044 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 5044 _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-CAM_IgIII . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . pET3d . . . . . . 5044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5044 _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 'Third Immunoglobulin domain of the Neural cell adhesion molecule' '[U-15N; U-13C]' . . 1 $N-CAM_IgIII . . 1.0 . . mM . . . . 5044 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 5044 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 5044 1 pH* 6.8 0.2 n/a 5044 1 pressure 1 . atm 5044 1 temperature 298 1 K 5044 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5044 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5044 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 6 $ref_NMRPipe 5044 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5044 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Dyana was used to generate starting structures for subsequent refinement in AMBER' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculations' 5044 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_DYANA 5044 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5044 _Software.ID 3 _Software.Name AMBER _Software.Version 7 _Software.Details 'restrained molecular dynamics and simulated annealing' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 5044 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_AMBER 5044 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5044 _Software.ID 4 _Software.Name NMRView _Software.Version 3 _Software.Details 'viewing and annotation of spectra' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5044 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref_NMRView 5044 4 stop_ save_ save_SANE _Software.Sf_category software _Software.Sf_framecode SANE _Software.Entry_ID 5044 _Software.ID 5 _Software.Name SANE _Software.Version 1 _Software.Details 'Assignment of noe crosspeaks using distance and structural filters' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'noe assignments' 5044 5 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_SANE 5044 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5044 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5044 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 500 . . . 5044 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 5044 _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 '3D_13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5044 1 2 '3D_15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5044 1 3 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5044 1 4 CGCN . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5044 1 5 CGCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5044 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5044 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D_13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5044 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D_15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5044 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5044 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CGCN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5044 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CGCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5044 _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 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5044 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5044 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5044 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5044 _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 . 5044 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 GLY HA2 H 1 3.84 0.05 . 1 . . . . . . . . 5044 1 2 . 1 1 1 1 GLY HA3 H 1 3.84 0.05 . 1 . . . . . . . . 5044 1 3 . 1 1 1 1 GLY CA C 13 43.524 0.05 . 1 . . . . . . . . 5044 1 4 . 1 1 2 2 LYS HA H 1 4.328 0.05 . 1 . . . . . . . . 5044 1 5 . 1 1 2 2 LYS HB2 H 1 1.813 0.05 . 2 . . . . . . . . 5044 1 6 . 1 1 2 2 LYS HB3 H 1 1.742 0.05 . 2 . . . . . . . . 5044 1 7 . 1 1 2 2 LYS HG2 H 1 1.403 0.05 . 1 . . . . . . . . 5044 1 8 . 1 1 2 2 LYS HG3 H 1 1.403 0.05 . 1 . . . . . . . . 5044 1 9 . 1 1 2 2 LYS HD2 H 1 1.675 0.05 . 1 . . . . . . . . 5044 1 10 . 1 1 2 2 LYS HD3 H 1 1.675 0.05 . 1 . . . . . . . . 5044 1 11 . 1 1 2 2 LYS HE2 H 1 2.991 0.05 . 1 . . . . . . . . 5044 1 12 . 1 1 2 2 LYS HE3 H 1 2.991 0.05 . 1 . . . . . . . . 5044 1 13 . 1 1 2 2 LYS CA C 13 56.563 0.05 . 1 . . . . . . . . 5044 1 14 . 1 1 2 2 LYS CB C 13 33.231 0.05 . 1 . . . . . . . . 5044 1 15 . 1 1 2 2 LYS CG C 13 24.574 0.05 . 1 . . . . . . . . 5044 1 16 . 1 1 2 2 LYS CD C 13 29.074 0.05 . 1 . . . . . . . . 5044 1 17 . 1 1 2 2 LYS CE C 13 42.163 0.05 . 1 . . . . . . . . 5044 1 18 . 1 1 3 3 ASP H H 1 8.488 0.05 . 1 . . . . . . . . 5044 1 19 . 1 1 3 3 ASP HA H 1 4.596 0.05 . 1 . . . . . . . . 5044 1 20 . 1 1 3 3 ASP HB2 H 1 2.556 0.05 . 2 . . . . . . . . 5044 1 21 . 1 1 3 3 ASP HB3 H 1 2.68 0.05 . 2 . . . . . . . . 5044 1 22 . 1 1 3 3 ASP CA C 13 54.404 0.05 . 1 . . . . . . . . 5044 1 23 . 1 1 3 3 ASP CB C 13 41.112 0.05 . 1 . . . . . . . . 5044 1 24 . 1 1 3 3 ASP N N 15 122.576 0.05 . 1 . . . . . . . . 5044 1 25 . 1 1 4 4 ILE H H 1 8.116 0.05 . 1 . . . . . . . . 5044 1 26 . 1 1 4 4 ILE HA H 1 4.144 0.05 . 1 . . . . . . . . 5044 1 27 . 1 1 4 4 ILE HB H 1 1.84 0.05 . 1 . . . . . . . . 5044 1 28 . 1 1 4 4 ILE HG12 H 1 1.168 0.05 . 2 . . . . . . . . 5044 1 29 . 1 1 4 4 ILE HG13 H 1 1.44 0.05 . 2 . . . . . . . . 5044 1 30 . 1 1 4 4 ILE HG21 H 1 0.882 0.05 . 1 . . . . . . . . 5044 1 31 . 1 1 4 4 ILE HG22 H 1 0.882 0.05 . 1 . . . . . . . . 5044 1 32 . 1 1 4 4 ILE HG23 H 1 0.882 0.05 . 1 . . . . . . . . 5044 1 33 . 1 1 4 4 ILE HD11 H 1 0.854 0.05 . 1 . . . . . . . . 5044 1 34 . 1 1 4 4 ILE HD12 H 1 0.854 0.05 . 1 . . . . . . . . 5044 1 35 . 1 1 4 4 ILE HD13 H 1 0.854 0.05 . 1 . . . . . . . . 5044 1 36 . 1 1 4 4 ILE CA C 13 61.062 0.05 . 1 . . . . . . . . 5044 1 37 . 1 1 4 4 ILE CB C 13 38.75 0.05 . 1 . . . . . . . . 5044 1 38 . 1 1 4 4 ILE CG1 C 13 27.218 0.05 . 1 . . . . . . . . 5044 1 39 . 1 1 4 4 ILE CG2 C 13 17.561 0.05 . 1 . . . . . . . . 5044 1 40 . 1 1 4 4 ILE CD1 C 13 13 0.05 . 1 . . . . . . . . 5044 1 41 . 1 1 4 4 ILE N N 15 121.8 0.05 . 1 . . . . . . . . 5044 1 42 . 1 1 5 5 GLN H H 1 8.425 0.05 . 1 . . . . . . . . 5044 1 43 . 1 1 5 5 GLN HA H 1 4.339 0.05 . 1 . . . . . . . . 5044 1 44 . 1 1 5 5 GLN HB2 H 1 1.949 0.05 . 2 . . . . . . . . 5044 1 45 . 1 1 5 5 GLN HB3 H 1 2.029 0.05 . 2 . . . . . . . . 5044 1 46 . 1 1 5 5 GLN HG2 H 1 2.319 0.05 . 1 . . . . . . . . 5044 1 47 . 1 1 5 5 GLN HG3 H 1 2.319 0.05 . 1 . . . . . . . . 5044 1 48 . 1 1 5 5 GLN HE21 H 1 7.567 0.05 . 2 . . . . . . . . 5044 1 49 . 1 1 5 5 GLN HE22 H 1 6.846 0.05 . 2 . . . . . . . . 5044 1 50 . 1 1 5 5 GLN CA C 13 55.661 0.05 . 1 . . . . . . . . 5044 1 51 . 1 1 5 5 GLN CB C 13 29.624 0.05 . 1 . . . . . . . . 5044 1 52 . 1 1 5 5 GLN CG C 13 33.834 0.05 . 1 . . . . . . . . 5044 1 53 . 1 1 5 5 GLN N N 15 125.415 0.05 . 1 . . . . . . . . 5044 1 54 . 1 1 5 5 GLN NE2 N 15 133.301 0.05 . 1 . . . . . . . . 5044 1 55 . 1 1 6 6 VAL H H 1 8.164 0.05 . 1 . . . . . . . . 5044 1 56 . 1 1 6 6 VAL HA H 1 4.044 0.05 . 1 . . . . . . . . 5044 1 57 . 1 1 6 6 VAL HB H 1 1.961 0.05 . 1 . . . . . . . . 5044 1 58 . 1 1 6 6 VAL HG11 H 1 0.837 0.05 . 2 . . . . . . . . 5044 1 59 . 1 1 6 6 VAL HG12 H 1 0.837 0.05 . 2 . . . . . . . . 5044 1 60 . 1 1 6 6 VAL HG13 H 1 0.837 0.05 . 2 . . . . . . . . 5044 1 61 . 1 1 6 6 VAL HG21 H 1 0.882 0.05 . 2 . . . . . . . . 5044 1 62 . 1 1 6 6 VAL HG22 H 1 0.882 0.05 . 2 . . . . . . . . 5044 1 63 . 1 1 6 6 VAL HG23 H 1 0.882 0.05 . 2 . . . . . . . . 5044 1 64 . 1 1 6 6 VAL CA C 13 62.31 0.05 . 1 . . . . . . . . 5044 1 65 . 1 1 6 6 VAL CB C 13 32.729 0.05 . 1 . . . . . . . . 5044 1 66 . 1 1 6 6 VAL CG1 C 13 21.114 0.05 . 2 . . . . . . . . 5044 1 67 . 1 1 6 6 VAL CG2 C 13 20.631 0.05 . 2 . . . . . . . . 5044 1 68 . 1 1 6 6 VAL N N 15 123.452 0.05 . 1 . . . . . . . . 5044 1 69 . 1 1 7 7 ILE H H 1 8.226 0.05 . 1 . . . . . . . . 5044 1 70 . 1 1 7 7 ILE HA H 1 4.072 0.05 . 1 . . . . . . . . 5044 1 71 . 1 1 7 7 ILE HB H 1 1.717 0.05 . 1 . . . . . . . . 5044 1 72 . 1 1 7 7 ILE HG12 H 1 1.082 0.05 . 2 . . . . . . . . 5044 1 73 . 1 1 7 7 ILE HG13 H 1 1.403 0.05 . 2 . . . . . . . . 5044 1 74 . 1 1 7 7 ILE HG21 H 1 0.685 0.05 . 1 . . . . . . . . 5044 1 75 . 1 1 7 7 ILE HG22 H 1 0.685 0.05 . 1 . . . . . . . . 5044 1 76 . 1 1 7 7 ILE HG23 H 1 0.685 0.05 . 1 . . . . . . . . 5044 1 77 . 1 1 7 7 ILE HD11 H 1 0.761 0.05 . 1 . . . . . . . . 5044 1 78 . 1 1 7 7 ILE HD12 H 1 0.761 0.05 . 1 . . . . . . . . 5044 1 79 . 1 1 7 7 ILE HD13 H 1 0.761 0.05 . 1 . . . . . . . . 5044 1 80 . 1 1 7 7 ILE CA C 13 60.876 0.05 . 1 . . . . . . . . 5044 1 81 . 1 1 7 7 ILE CB C 13 38.465 0.05 . 1 . . . . . . . . 5044 1 82 . 1 1 7 7 ILE CG1 C 13 27.3 0.05 . 1 . . . . . . . . 5044 1 83 . 1 1 7 7 ILE CG2 C 13 17.573 0.05 . 1 . . . . . . . . 5044 1 84 . 1 1 7 7 ILE CD1 C 13 12.512 0.05 . 1 . . . . . . . . 5044 1 85 . 1 1 7 7 ILE N N 15 126.891 0.05 . 1 . . . . . . . . 5044 1 86 . 1 1 8 8 VAL H H 1 7.983 0.05 . 1 . . . . . . . . 5044 1 87 . 1 1 8 8 VAL HA H 1 4.118 0.05 . 1 . . . . . . . . 5044 1 88 . 1 1 8 8 VAL HB H 1 1.973 0.05 . 1 . . . . . . . . 5044 1 89 . 1 1 8 8 VAL HG11 H 1 0.891 0.05 . 2 . . . . . . . . 5044 1 90 . 1 1 8 8 VAL HG12 H 1 0.891 0.05 . 2 . . . . . . . . 5044 1 91 . 1 1 8 8 VAL HG13 H 1 0.891 0.05 . 2 . . . . . . . . 5044 1 92 . 1 1 8 8 VAL HG21 H 1 0.863 0.05 . 2 . . . . . . . . 5044 1 93 . 1 1 8 8 VAL HG22 H 1 0.863 0.05 . 2 . . . . . . . . 5044 1 94 . 1 1 8 8 VAL HG23 H 1 0.863 0.05 . 2 . . . . . . . . 5044 1 95 . 1 1 8 8 VAL CA C 13 61.627 0.05 . 1 . . . . . . . . 5044 1 96 . 1 1 8 8 VAL CB C 13 33.23 0.05 . 1 . . . . . . . . 5044 1 97 . 1 1 8 8 VAL CG1 C 13 21.173 0.05 . 2 . . . . . . . . 5044 1 98 . 1 1 8 8 VAL CG2 C 13 20.396 0.05 . 2 . . . . . . . . 5044 1 99 . 1 1 8 8 VAL N N 15 125.938 0.05 . 1 . . . . . . . . 5044 1 100 . 1 1 9 9 ASN H H 1 8.349 0.05 . 1 . . . . . . . . 5044 1 101 . 1 1 9 9 ASN HA H 1 5.019 0.05 . 1 . . . . . . . . 5044 1 102 . 1 1 9 9 ASN HB2 H 1 2.673 0.05 . 1 . . . . . . . . 5044 1 103 . 1 1 9 9 ASN HB3 H 1 2.673 0.05 . 1 . . . . . . . . 5044 1 104 . 1 1 9 9 ASN HD21 H 1 7.478 0.05 . 1 . . . . . . . . 5044 1 105 . 1 1 9 9 ASN HD22 H 1 6.742 0.05 . 1 . . . . . . . . 5044 1 106 . 1 1 9 9 ASN CA C 13 53.267 0.05 . 1 . . . . . . . . 5044 1 107 . 1 1 9 9 ASN CB C 13 39.295 0.05 . 1 . . . . . . . . 5044 1 108 . 1 1 9 9 ASN N N 15 122.741 0.05 . 1 . . . . . . . . 5044 1 109 . 1 1 9 9 ASN ND2 N 15 111.14 0.05 . 1 . . . . . . . . 5044 1 110 . 1 1 10 10 VAL H H 1 9.914 0.05 . 1 . . . . . . . . 5044 1 111 . 1 1 10 10 VAL HA H 1 4.609 0.05 . 1 . . . . . . . . 5044 1 112 . 1 1 10 10 VAL HB H 1 1.974 0.05 . 1 . . . . . . . . 5044 1 113 . 1 1 10 10 VAL HG11 H 1 1.065 0.05 . 2 . . . . . . . . 5044 1 114 . 1 1 10 10 VAL HG12 H 1 1.065 0.05 . 2 . . . . . . . . 5044 1 115 . 1 1 10 10 VAL HG13 H 1 1.065 0.05 . 2 . . . . . . . . 5044 1 116 . 1 1 10 10 VAL HG21 H 1 0.979 0.05 . 2 . . . . . . . . 5044 1 117 . 1 1 10 10 VAL HG22 H 1 0.979 0.05 . 2 . . . . . . . . 5044 1 118 . 1 1 10 10 VAL HG23 H 1 0.979 0.05 . 2 . . . . . . . . 5044 1 119 . 1 1 10 10 VAL CA C 13 59.485 0.05 . 1 . . . . . . . . 5044 1 120 . 1 1 10 10 VAL CB C 13 35.708 0.05 . 1 . . . . . . . . 5044 1 121 . 1 1 10 10 VAL CG1 C 13 20.516 0.05 . 2 . . . . . . . . 5044 1 122 . 1 1 10 10 VAL CG2 C 13 20.773 0.05 . 2 . . . . . . . . 5044 1 123 . 1 1 10 10 VAL N N 15 125.32 0.05 . 1 . . . . . . . . 5044 1 124 . 1 1 11 11 PRO HA H 1 4.531 0.05 . 1 . . . . . . . . 5044 1 125 . 1 1 11 11 PRO HB2 H 1 2.001 0.05 . 2 . . . . . . . . 5044 1 126 . 1 1 11 11 PRO HB3 H 1 2.072 0.05 . 2 . . . . . . . . 5044 1 127 . 1 1 11 11 PRO HG2 H 1 2.043 0.05 . 1 . . . . . . . . 5044 1 128 . 1 1 11 11 PRO HG3 H 1 2.043 0.05 . 1 . . . . . . . . 5044 1 129 . 1 1 11 11 PRO HD2 H 1 3.735 0.05 . 1 . . . . . . . . 5044 1 130 . 1 1 11 11 PRO HD3 H 1 3.828 0.05 . 1 . . . . . . . . 5044 1 131 . 1 1 11 11 PRO CA C 13 61.22 0.05 . 1 . . . . . . . . 5044 1 132 . 1 1 11 11 PRO CB C 13 30.482 0.05 . 1 . . . . . . . . 5044 1 133 . 1 1 11 11 PRO CG C 13 27.438 0.05 . 1 . . . . . . . . 5044 1 134 . 1 1 11 11 PRO CD C 13 51.563 0.05 . 1 . . . . . . . . 5044 1 135 . 1 1 12 12 PRO HA H 1 5.005 0.05 . 1 . . . . . . . . 5044 1 136 . 1 1 12 12 PRO HB2 H 1 1.801 0.05 . 2 . . . . . . . . 5044 1 137 . 1 1 12 12 PRO HB3 H 1 1.407 0.05 . 2 . . . . . . . . 5044 1 138 . 1 1 12 12 PRO HG2 H 1 1.44 0.05 . 2 . . . . . . . . 5044 1 139 . 1 1 12 12 PRO HG3 H 1 1.805 0.05 . 2 . . . . . . . . 5044 1 140 . 1 1 12 12 PRO HD2 H 1 2.908 0.05 . 2 . . . . . . . . 5044 1 141 . 1 1 12 12 PRO HD3 H 1 3.786 0.05 . 2 . . . . . . . . 5044 1 142 . 1 1 12 12 PRO CA C 13 62.387 0.05 . 1 . . . . . . . . 5044 1 143 . 1 1 12 12 PRO CB C 13 33.352 0.05 . 1 . . . . . . . . 5044 1 144 . 1 1 12 12 PRO CG C 13 27.987 0.05 . 1 . . . . . . . . 5044 1 145 . 1 1 12 12 PRO CD C 13 49.923 0.05 . 1 . . . . . . . . 5044 1 146 . 1 1 13 13 SER H H 1 8.117 0.05 . 1 . . . . . . . . 5044 1 147 . 1 1 13 13 SER HA H 1 4.662 0.05 . 1 . . . . . . . . 5044 1 148 . 1 1 13 13 SER HB2 H 1 3.739 0.05 . 1 . . . . . . . . 5044 1 149 . 1 1 13 13 SER HB3 H 1 3.739 0.05 . 1 . . . . . . . . 5044 1 150 . 1 1 13 13 SER CA C 13 56.724 0.05 . 1 . . . . . . . . 5044 1 151 . 1 1 13 13 SER CB C 13 65.495 0.05 . 1 . . . . . . . . 5044 1 152 . 1 1 13 13 SER N N 15 115.97 0.05 . 1 . . . . . . . . 5044 1 153 . 1 1 14 14 VAL H H 1 8.695 0.05 . 1 . . . . . . . . 5044 1 154 . 1 1 14 14 VAL HA H 1 5.109 0.05 . 1 . . . . . . . . 5044 1 155 . 1 1 14 14 VAL HB H 1 1.576 0.05 . 1 . . . . . . . . 5044 1 156 . 1 1 14 14 VAL HG11 H 1 0.627 0.05 . 2 . . . . . . . . 5044 1 157 . 1 1 14 14 VAL HG12 H 1 0.627 0.05 . 2 . . . . . . . . 5044 1 158 . 1 1 14 14 VAL HG13 H 1 0.627 0.05 . 2 . . . . . . . . 5044 1 159 . 1 1 14 14 VAL HG21 H 1 0.712 0.05 . 2 . . . . . . . . 5044 1 160 . 1 1 14 14 VAL HG22 H 1 0.712 0.05 . 2 . . . . . . . . 5044 1 161 . 1 1 14 14 VAL HG23 H 1 0.712 0.05 . 2 . . . . . . . . 5044 1 162 . 1 1 14 14 VAL CA C 13 59.722 0.05 . 1 . . . . . . . . 5044 1 163 . 1 1 14 14 VAL CB C 13 35.498 0.05 . 1 . . . . . . . . 5044 1 164 . 1 1 14 14 VAL CG1 C 13 20.37 0.05 . 2 . . . . . . . . 5044 1 165 . 1 1 14 14 VAL CG2 C 13 24.421 0.05 . 2 . . . . . . . . 5044 1 166 . 1 1 14 14 VAL N N 15 121.673 0.05 . 1 . . . . . . . . 5044 1 167 . 1 1 15 15 ARG H H 1 8.193 0.05 . 1 . . . . . . . . 5044 1 168 . 1 1 15 15 ARG HA H 1 4.57 0.05 . 1 . . . . . . . . 5044 1 169 . 1 1 15 15 ARG HB2 H 1 1.683 0.05 . 2 . . . . . . . . 5044 1 170 . 1 1 15 15 ARG HB3 H 1 1.796 0.05 . 2 . . . . . . . . 5044 1 171 . 1 1 15 15 ARG HG2 H 1 1.55 0.05 . 2 . . . . . . . . 5044 1 172 . 1 1 15 15 ARG HG3 H 1 1.663 0.05 . 2 . . . . . . . . 5044 1 173 . 1 1 15 15 ARG HD2 H 1 3.2 0.05 . 1 . . . . . . . . 5044 1 174 . 1 1 15 15 ARG HD3 H 1 3.2 0.05 . 1 . . . . . . . . 5044 1 175 . 1 1 15 15 ARG HE H 1 7.241 0.05 . 1 . . . . . . . . 5044 1 176 . 1 1 15 15 ARG CA C 13 54.078 0.05 . 1 . . . . . . . . 5044 1 177 . 1 1 15 15 ARG CB C 13 33.262 0.05 . 1 . . . . . . . . 5044 1 178 . 1 1 15 15 ARG CG C 13 26.02 0.05 . 1 . . . . . . . . 5044 1 179 . 1 1 15 15 ARG CD C 13 43.195 0.05 . 1 . . . . . . . . 5044 1 180 . 1 1 15 15 ARG N N 15 124.899 0.05 . 1 . . . . . . . . 5044 1 181 . 1 1 15 15 ARG NE N 15 85.05 0.05 . 1 . . . . . . . . 5044 1 182 . 1 1 16 16 ALA H H 1 8.977 0.05 . 1 . . . . . . . . 5044 1 183 . 1 1 16 16 ALA HA H 1 4.812 0.05 . 1 . . . . . . . . 5044 1 184 . 1 1 16 16 ALA HB1 H 1 1.217 0.05 . 1 . . . . . . . . 5044 1 185 . 1 1 16 16 ALA HB2 H 1 1.217 0.05 . 1 . . . . . . . . 5044 1 186 . 1 1 16 16 ALA HB3 H 1 1.217 0.05 . 1 . . . . . . . . 5044 1 187 . 1 1 16 16 ALA CA C 13 52.026 0.05 . 1 . . . . . . . . 5044 1 188 . 1 1 16 16 ALA CB C 13 19.137 0.05 . 1 . . . . . . . . 5044 1 189 . 1 1 16 16 ALA N N 15 128.004 0.05 . 1 . . . . . . . . 5044 1 190 . 1 1 17 17 ARG H H 1 8.858 0.05 . 1 . . . . . . . . 5044 1 191 . 1 1 17 17 ARG HA H 1 4.058 0.05 . 1 . . . . . . . . 5044 1 192 . 1 1 17 17 ARG HB2 H 1 1.727 0.05 . 2 . . . . . . . . 5044 1 193 . 1 1 17 17 ARG HB3 H 1 1.841 0.05 . 2 . . . . . . . . 5044 1 194 . 1 1 17 17 ARG HG2 H 1 1.481 0.05 . 1 . . . . . . . . 5044 1 195 . 1 1 17 17 ARG HG3 H 1 1.481 0.05 . 1 . . . . . . . . 5044 1 196 . 1 1 17 17 ARG HD2 H 1 3.014 0.05 . 2 . . . . . . . . 5044 1 197 . 1 1 17 17 ARG HD3 H 1 3.22 0.05 . 2 . . . . . . . . 5044 1 198 . 1 1 17 17 ARG HE H 1 8.075 0.05 . 1 . . . . . . . . 5044 1 199 . 1 1 17 17 ARG CA C 13 60.078 0.05 . 1 . . . . . . . . 5044 1 200 . 1 1 17 17 ARG CB C 13 29.863 0.05 . 1 . . . . . . . . 5044 1 201 . 1 1 17 17 ARG CG C 13 27.798 0.05 . 1 . . . . . . . . 5044 1 202 . 1 1 17 17 ARG CD C 13 43.138 0.05 . 1 . . . . . . . . 5044 1 203 . 1 1 17 17 ARG N N 15 126.247 0.05 . 1 . . . . . . . . 5044 1 204 . 1 1 17 17 ARG NE N 15 85.048 0.05 . 1 . . . . . . . . 5044 1 205 . 1 1 18 18 GLN H H 1 7.437 0.05 . 1 . . . . . . . . 5044 1 206 . 1 1 18 18 GLN HA H 1 4.569 0.05 . 1 . . . . . . . . 5044 1 207 . 1 1 18 18 GLN HB2 H 1 2.077 0.05 . 2 . . . . . . . . 5044 1 208 . 1 1 18 18 GLN HB3 H 1 2.148 0.05 . 2 . . . . . . . . 5044 1 209 . 1 1 18 18 GLN HG2 H 1 2.417 0.05 . 2 . . . . . . . . 5044 1 210 . 1 1 18 18 GLN HG3 H 1 2.466 0.05 . 2 . . . . . . . . 5044 1 211 . 1 1 18 18 GLN HE21 H 1 7.666 0.05 . 1 . . . . . . . . 5044 1 212 . 1 1 18 18 GLN HE22 H 1 6.917 0.05 . 1 . . . . . . . . 5044 1 213 . 1 1 18 18 GLN CA C 13 55.823 0.05 . 1 . . . . . . . . 5044 1 214 . 1 1 18 18 GLN CB C 13 31.477 0.05 . 1 . . . . . . . . 5044 1 215 . 1 1 18 18 GLN CG C 13 34.114 0.05 . 1 . . . . . . . . 5044 1 216 . 1 1 18 18 GLN N N 15 115.329 0.05 . 1 . . . . . . . . 5044 1 217 . 1 1 18 18 GLN NE2 N 15 112.5 0.05 . 1 . . . . . . . . 5044 1 218 . 1 1 19 19 SER H H 1 8.825 0.05 . 1 . . . . . . . . 5044 1 219 . 1 1 19 19 SER HA H 1 4.485 0.05 . 1 . . . . . . . . 5044 1 220 . 1 1 19 19 SER HB2 H 1 4.043 0.05 . 2 . . . . . . . . 5044 1 221 . 1 1 19 19 SER HB3 H 1 4.165 0.05 . 2 . . . . . . . . 5044 1 222 . 1 1 19 19 SER CA C 13 61.066 0.05 . 1 . . . . . . . . 5044 1 223 . 1 1 19 19 SER CB C 13 63.868 0.05 . 1 . . . . . . . . 5044 1 224 . 1 1 19 19 SER N N 15 118.843 0.05 . 1 . . . . . . . . 5044 1 225 . 1 1 20 20 THR H H 1 7.877 0.05 . 1 . . . . . . . . 5044 1 226 . 1 1 20 20 THR HA H 1 5.253 0.05 . 1 . . . . . . . . 5044 1 227 . 1 1 20 20 THR HB H 1 4.154 0.05 . 1 . . . . . . . . 5044 1 228 . 1 1 20 20 THR HG21 H 1 1.265 0.05 . 1 . . . . . . . . 5044 1 229 . 1 1 20 20 THR HG22 H 1 1.265 0.05 . 1 . . . . . . . . 5044 1 230 . 1 1 20 20 THR HG23 H 1 1.265 0.05 . 1 . . . . . . . . 5044 1 231 . 1 1 20 20 THR CA C 13 61.316 0.05 . 1 . . . . . . . . 5044 1 232 . 1 1 20 20 THR CB C 13 70.828 0.05 . 1 . . . . . . . . 5044 1 233 . 1 1 20 20 THR CG2 C 13 21.724 0.05 . 1 . . . . . . . . 5044 1 234 . 1 1 20 20 THR N N 15 117.299 0.05 . 1 . . . . . . . . 5044 1 235 . 1 1 21 21 MET H H 1 8.781 0.05 . 1 . . . . . . . . 5044 1 236 . 1 1 21 21 MET HA H 1 4.843 0.05 . 1 . . . . . . . . 5044 1 237 . 1 1 21 21 MET HB2 H 1 1.641 0.05 . 1 . . . . . . . . 5044 1 238 . 1 1 21 21 MET HB3 H 1 1.979 0.05 . 1 . . . . . . . . 5044 1 239 . 1 1 21 21 MET HG2 H 1 2.321 0.05 . 1 . . . . . . . . 5044 1 240 . 1 1 21 21 MET HG3 H 1 2.321 0.05 . 1 . . . . . . . . 5044 1 241 . 1 1 21 21 MET HE1 H 1 2.12 0.05 . 1 . . . . . . . . 5044 1 242 . 1 1 21 21 MET HE2 H 1 2.12 0.05 . 1 . . . . . . . . 5044 1 243 . 1 1 21 21 MET HE3 H 1 2.12 0.05 . 1 . . . . . . . . 5044 1 244 . 1 1 21 21 MET CA C 13 53.993 0.05 . 1 . . . . . . . . 5044 1 245 . 1 1 21 21 MET CB C 13 36.84 0.05 . 1 . . . . . . . . 5044 1 246 . 1 1 21 21 MET CG C 13 32.155 0.05 . 1 . . . . . . . . 5044 1 247 . 1 1 21 21 MET CE C 13 16.771 0.05 . 1 . . . . . . . . 5044 1 248 . 1 1 21 21 MET N N 15 124.356 0.05 . 1 . . . . . . . . 5044 1 249 . 1 1 22 22 ASN H H 1 8.598 0.05 . 1 . . . . . . . . 5044 1 250 . 1 1 22 22 ASN HA H 1 5.92 0.05 . 1 . . . . . . . . 5044 1 251 . 1 1 22 22 ASN HB2 H 1 2.607 0.05 . 1 . . . . . . . . 5044 1 252 . 1 1 22 22 ASN HB3 H 1 2.607 0.05 . 1 . . . . . . . . 5044 1 253 . 1 1 22 22 ASN HD21 H 1 7.384 0.05 . 1 . . . . . . . . 5044 1 254 . 1 1 22 22 ASN HD22 H 1 6.756 0.05 . 1 . . . . . . . . 5044 1 255 . 1 1 22 22 ASN CA C 13 52.005 0.05 . 1 . . . . . . . . 5044 1 256 . 1 1 22 22 ASN CB C 13 42.406 0.05 . 1 . . . . . . . . 5044 1 257 . 1 1 22 22 ASN N N 15 120.479 0.05 . 1 . . . . . . . . 5044 1 258 . 1 1 22 22 ASN ND2 N 15 113.2 0.05 . 1 . . . . . . . . 5044 1 259 . 1 1 23 23 ALA H H 1 8.642 0.05 . 1 . . . . . . . . 5044 1 260 . 1 1 23 23 ALA HA H 1 4.687 0.05 . 1 . . . . . . . . 5044 1 261 . 1 1 23 23 ALA HB1 H 1 1.288 0.05 . 1 . . . . . . . . 5044 1 262 . 1 1 23 23 ALA HB2 H 1 1.288 0.05 . 1 . . . . . . . . 5044 1 263 . 1 1 23 23 ALA HB3 H 1 1.288 0.05 . 1 . . . . . . . . 5044 1 264 . 1 1 23 23 ALA CA C 13 50.95 0.05 . 1 . . . . . . . . 5044 1 265 . 1 1 23 23 ALA CB C 13 23.254 0.05 . 1 . . . . . . . . 5044 1 266 . 1 1 23 23 ALA N N 15 122.674 0.05 . 1 . . . . . . . . 5044 1 267 . 1 1 24 24 THR H H 1 8.472 0.05 . 1 . . . . . . . . 5044 1 268 . 1 1 24 24 THR HA H 1 4.897 0.05 . 1 . . . . . . . . 5044 1 269 . 1 1 24 24 THR HB H 1 3.854 0.05 . 1 . . . . . . . . 5044 1 270 . 1 1 24 24 THR HG21 H 1 1.281 0.05 . 1 . . . . . . . . 5044 1 271 . 1 1 24 24 THR HG22 H 1 1.281 0.05 . 1 . . . . . . . . 5044 1 272 . 1 1 24 24 THR HG23 H 1 1.281 0.05 . 1 . . . . . . . . 5044 1 273 . 1 1 24 24 THR CA C 13 62.011 0.05 . 1 . . . . . . . . 5044 1 274 . 1 1 24 24 THR CB C 13 70.222 0.05 . 1 . . . . . . . . 5044 1 275 . 1 1 24 24 THR CG2 C 13 22.057 0.05 . 1 . . . . . . . . 5044 1 276 . 1 1 24 24 THR N N 15 117.614 0.05 . 1 . . . . . . . . 5044 1 277 . 1 1 25 25 ALA H H 1 8.667 0.05 . 1 . . . . . . . . 5044 1 278 . 1 1 25 25 ALA HA H 1 3.981 0.05 . 1 . . . . . . . . 5044 1 279 . 1 1 25 25 ALA HB1 H 1 1.36 0.05 . 1 . . . . . . . . 5044 1 280 . 1 1 25 25 ALA HB2 H 1 1.36 0.05 . 1 . . . . . . . . 5044 1 281 . 1 1 25 25 ALA HB3 H 1 1.36 0.05 . 1 . . . . . . . . 5044 1 282 . 1 1 25 25 ALA CA C 13 52.574 0.05 . 1 . . . . . . . . 5044 1 283 . 1 1 25 25 ALA CB C 13 19.873 0.05 . 1 . . . . . . . . 5044 1 284 . 1 1 25 25 ALA N N 15 128.363 0.05 . 1 . . . . . . . . 5044 1 285 . 1 1 26 26 ASN H H 1 8.063 0.05 . 1 . . . . . . . . 5044 1 286 . 1 1 26 26 ASN HA H 1 4.565 0.05 . 1 . . . . . . . . 5044 1 287 . 1 1 26 26 ASN HB2 H 1 2.954 0.05 . 2 . . . . . . . . 5044 1 288 . 1 1 26 26 ASN HB3 H 1 3.032 0.05 . 2 . . . . . . . . 5044 1 289 . 1 1 26 26 ASN HD21 H 1 7.724 0.05 . 1 . . . . . . . . 5044 1 290 . 1 1 26 26 ASN HD22 H 1 6.975 0.05 . 1 . . . . . . . . 5044 1 291 . 1 1 26 26 ASN CA C 13 55.155 0.05 . 1 . . . . . . . . 5044 1 292 . 1 1 26 26 ASN CB C 13 37.434 0.05 . 1 . . . . . . . . 5044 1 293 . 1 1 26 26 ASN N N 15 112.974 0.05 . 1 . . . . . . . . 5044 1 294 . 1 1 26 26 ASN ND2 N 15 113.48 0.05 . 1 . . . . . . . . 5044 1 295 . 1 1 27 27 LEU H H 1 8.402 0.05 . 1 . . . . . . . . 5044 1 296 . 1 1 27 27 LEU HA H 1 4.508 0.05 . 1 . . . . . . . . 5044 1 297 . 1 1 27 27 LEU HB2 H 1 1.409 0.05 . 2 . . . . . . . . 5044 1 298 . 1 1 27 27 LEU HB3 H 1 1.694 0.05 . 2 . . . . . . . . 5044 1 299 . 1 1 27 27 LEU HG H 1 1.591 0.05 . 1 . . . . . . . . 5044 1 300 . 1 1 27 27 LEU HD11 H 1 0.876 0.05 . 2 . . . . . . . . 5044 1 301 . 1 1 27 27 LEU HD12 H 1 0.876 0.05 . 2 . . . . . . . . 5044 1 302 . 1 1 27 27 LEU HD13 H 1 0.876 0.05 . 2 . . . . . . . . 5044 1 303 . 1 1 27 27 LEU HD21 H 1 0.895 0.05 . 2 . . . . . . . . 5044 1 304 . 1 1 27 27 LEU HD22 H 1 0.895 0.05 . 2 . . . . . . . . 5044 1 305 . 1 1 27 27 LEU HD23 H 1 0.895 0.05 . 2 . . . . . . . . 5044 1 306 . 1 1 27 27 LEU CA C 13 54.928 0.05 . 1 . . . . . . . . 5044 1 307 . 1 1 27 27 LEU CB C 13 43.321 0.05 . 1 . . . . . . . . 5044 1 308 . 1 1 27 27 LEU CG C 13 26.586 0.05 . 1 . . . . . . . . 5044 1 309 . 1 1 27 27 LEU CD1 C 13 22.979 0.05 . 2 . . . . . . . . 5044 1 310 . 1 1 27 27 LEU CD2 C 13 25.503 0.05 . 2 . . . . . . . . 5044 1 311 . 1 1 27 27 LEU N N 15 120.32 0.05 . 1 . . . . . . . . 5044 1 312 . 1 1 28 28 SER H H 1 8.839 0.05 . 1 . . . . . . . . 5044 1 313 . 1 1 28 28 SER HA H 1 3.976 0.05 . 1 . . . . . . . . 5044 1 314 . 1 1 28 28 SER HB2 H 1 4.057 0.05 . 1 . . . . . . . . 5044 1 315 . 1 1 28 28 SER HB3 H 1 4.057 0.05 . 1 . . . . . . . . 5044 1 316 . 1 1 28 28 SER CA C 13 59.436 0.05 . 1 . . . . . . . . 5044 1 317 . 1 1 28 28 SER CB C 13 62.269 0.05 . 1 . . . . . . . . 5044 1 318 . 1 1 28 28 SER N N 15 115.772 0.05 . 1 . . . . . . . . 5044 1 319 . 1 1 29 29 GLN H H 1 8.648 0.05 . 1 . . . . . . . . 5044 1 320 . 1 1 29 29 GLN HA H 1 4.366 0.05 . 1 . . . . . . . . 5044 1 321 . 1 1 29 29 GLN HB2 H 1 2.022 0.05 . 2 . . . . . . . . 5044 1 322 . 1 1 29 29 GLN HB3 H 1 2.087 0.05 . 2 . . . . . . . . 5044 1 323 . 1 1 29 29 GLN HG2 H 1 2.383 0.05 . 1 . . . . . . . . 5044 1 324 . 1 1 29 29 GLN HG3 H 1 2.383 0.05 . 1 . . . . . . . . 5044 1 325 . 1 1 29 29 GLN HE21 H 1 7.48 0.05 . 1 . . . . . . . . 5044 1 326 . 1 1 29 29 GLN HE22 H 1 6.947 0.05 . 1 . . . . . . . . 5044 1 327 . 1 1 29 29 GLN CA C 13 56.2 0.05 . 1 . . . . . . . . 5044 1 328 . 1 1 29 29 GLN CB C 13 30.141 0.05 . 1 . . . . . . . . 5044 1 329 . 1 1 29 29 GLN CG C 13 34.264 0.05 . 1 . . . . . . . . 5044 1 330 . 1 1 29 29 GLN N N 15 122.1 0.05 . 1 . . . . . . . . 5044 1 331 . 1 1 29 29 GLN NE2 N 15 112.287 0.05 . 1 . . . . . . . . 5044 1 332 . 1 1 30 30 SER H H 1 8.182 0.05 . 1 . . . . . . . . 5044 1 333 . 1 1 30 30 SER HA H 1 5.556 0.05 . 1 . . . . . . . . 5044 1 334 . 1 1 30 30 SER HB2 H 1 3.638 0.05 . 1 . . . . . . . . 5044 1 335 . 1 1 30 30 SER HB3 H 1 3.638 0.05 . 1 . . . . . . . . 5044 1 336 . 1 1 30 30 SER CA C 13 56.293 0.05 . 1 . . . . . . . . 5044 1 337 . 1 1 30 30 SER CB C 13 65.945 0.05 . 1 . . . . . . . . 5044 1 338 . 1 1 30 30 SER N N 15 115.336 0.05 . 1 . . . . . . . . 5044 1 339 . 1 1 31 31 VAL H H 1 8.696 0.05 . 1 . . . . . . . . 5044 1 340 . 1 1 31 31 VAL HA H 1 4.466 0.05 . 1 . . . . . . . . 5044 1 341 . 1 1 31 31 VAL HB H 1 1.793 0.05 . 1 . . . . . . . . 5044 1 342 . 1 1 31 31 VAL HG11 H 1 0.756 0.05 . 2 . . . . . . . . 5044 1 343 . 1 1 31 31 VAL HG12 H 1 0.756 0.05 . 2 . . . . . . . . 5044 1 344 . 1 1 31 31 VAL HG13 H 1 0.756 0.05 . 2 . . . . . . . . 5044 1 345 . 1 1 31 31 VAL HG21 H 1 0.747 0.05 . 2 . . . . . . . . 5044 1 346 . 1 1 31 31 VAL HG22 H 1 0.747 0.05 . 2 . . . . . . . . 5044 1 347 . 1 1 31 31 VAL HG23 H 1 0.747 0.05 . 2 . . . . . . . . 5044 1 348 . 1 1 31 31 VAL CA C 13 60.226 0.05 . 1 . . . . . . . . 5044 1 349 . 1 1 31 31 VAL CB C 13 35.445 0.05 . 1 . . . . . . . . 5044 1 350 . 1 1 31 31 VAL CG1 C 13 21.028 0.05 . 1 . . . . . . . . 5044 1 351 . 1 1 31 31 VAL CG2 C 13 21.457 0.05 . 1 . . . . . . . . 5044 1 352 . 1 1 31 31 VAL N N 15 120.124 0.05 . 1 . . . . . . . . 5044 1 353 . 1 1 32 32 THR H H 1 8.215 0.05 . 1 . . . . . . . . 5044 1 354 . 1 1 32 32 THR HA H 1 4.848 0.05 . 1 . . . . . . . . 5044 1 355 . 1 1 32 32 THR HB H 1 3.836 0.05 . 1 . . . . . . . . 5044 1 356 . 1 1 32 32 THR HG21 H 1 0.882 0.05 . 1 . . . . . . . . 5044 1 357 . 1 1 32 32 THR HG22 H 1 0.882 0.05 . 1 . . . . . . . . 5044 1 358 . 1 1 32 32 THR HG23 H 1 0.882 0.05 . 1 . . . . . . . . 5044 1 359 . 1 1 32 32 THR CA C 13 61.584 0.05 . 1 . . . . . . . . 5044 1 360 . 1 1 32 32 THR CB C 13 69.817 0.05 . 1 . . . . . . . . 5044 1 361 . 1 1 32 32 THR CG2 C 13 21.282 0.05 . 1 . . . . . . . . 5044 1 362 . 1 1 32 32 THR N N 15 121.225 0.05 . 1 . . . . . . . . 5044 1 363 . 1 1 33 33 LEU H H 1 9.435 0.05 . 1 . . . . . . . . 5044 1 364 . 1 1 33 33 LEU HA H 1 4.438 0.05 . 1 . . . . . . . . 5044 1 365 . 1 1 33 33 LEU HB2 H 1 1.208 0.05 . 1 . . . . . . . . 5044 1 366 . 1 1 33 33 LEU HB3 H 1 1.471 0.05 . 1 . . . . . . . . 5044 1 367 . 1 1 33 33 LEU HG H 1 1.439 0.05 . 1 . . . . . . . . 5044 1 368 . 1 1 33 33 LEU HD11 H 1 0.413 0.05 . 1 . . . . . . . . 5044 1 369 . 1 1 33 33 LEU HD12 H 1 0.413 0.05 . 1 . . . . . . . . 5044 1 370 . 1 1 33 33 LEU HD13 H 1 0.413 0.05 . 1 . . . . . . . . 5044 1 371 . 1 1 33 33 LEU HD21 H 1 0.198 0.05 . 1 . . . . . . . . 5044 1 372 . 1 1 33 33 LEU HD22 H 1 0.198 0.05 . 1 . . . . . . . . 5044 1 373 . 1 1 33 33 LEU HD23 H 1 0.198 0.05 . 1 . . . . . . . . 5044 1 374 . 1 1 33 33 LEU CA C 13 54.215 0.05 . 1 . . . . . . . . 5044 1 375 . 1 1 33 33 LEU CB C 13 42.56 0.05 . 1 . . . . . . . . 5044 1 376 . 1 1 33 33 LEU CG C 13 28.871 0.05 . 1 . . . . . . . . 5044 1 377 . 1 1 33 33 LEU CD1 C 13 24.986 0.05 . 1 . . . . . . . . 5044 1 378 . 1 1 33 33 LEU CD2 C 13 25.87 0.05 . 1 . . . . . . . . 5044 1 379 . 1 1 33 33 LEU N N 15 132.109 0.05 . 1 . . . . . . . . 5044 1 380 . 1 1 34 34 ALA H H 1 8.178 0.05 . 1 . . . . . . . . 5044 1 381 . 1 1 34 34 ALA HA H 1 5.877 0.05 . 1 . . . . . . . . 5044 1 382 . 1 1 34 34 ALA HB1 H 1 1.267 0.05 . 1 . . . . . . . . 5044 1 383 . 1 1 34 34 ALA HB2 H 1 1.267 0.05 . 1 . . . . . . . . 5044 1 384 . 1 1 34 34 ALA HB3 H 1 1.267 0.05 . 1 . . . . . . . . 5044 1 385 . 1 1 34 34 ALA CA C 13 51.347 0.05 . 1 . . . . . . . . 5044 1 386 . 1 1 34 34 ALA CB C 13 23.607 0.05 . 1 . . . . . . . . 5044 1 387 . 1 1 34 34 ALA N N 15 121.823 0.05 . 1 . . . . . . . . 5044 1 388 . 1 1 35 35 CYS H H 1 9.126 0.05 . 1 . . . . . . . . 5044 1 389 . 1 1 35 35 CYS HA H 1 4.94 0.05 . 1 . . . . . . . . 5044 1 390 . 1 1 35 35 CYS HB2 H 1 2.525 0.05 . 2 . . . . . . . . 5044 1 391 . 1 1 35 35 CYS HB3 H 1 2.911 0.05 . 2 . . . . . . . . 5044 1 392 . 1 1 35 35 CYS CA C 13 54.141 0.05 . 1 . . . . . . . . 5044 1 393 . 1 1 35 35 CYS CB C 13 47.196 0.05 . 1 . . . . . . . . 5044 1 394 . 1 1 35 35 CYS N N 15 120.157 0.05 . 1 . . . . . . . . 5044 1 395 . 1 1 36 36 ASP H H 1 8.581 0.05 . 1 . . . . . . . . 5044 1 396 . 1 1 36 36 ASP HA H 1 4.977 0.05 . 1 . . . . . . . . 5044 1 397 . 1 1 36 36 ASP HB2 H 1 2.423 0.05 . 1 . . . . . . . . 5044 1 398 . 1 1 36 36 ASP HB3 H 1 2.594 0.05 . 1 . . . . . . . . 5044 1 399 . 1 1 36 36 ASP CA C 13 53.702 0.05 . 1 . . . . . . . . 5044 1 400 . 1 1 36 36 ASP CB C 13 42.903 0.05 . 1 . . . . . . . . 5044 1 401 . 1 1 36 36 ASP N N 15 120.877 0.05 . 1 . . . . . . . . 5044 1 402 . 1 1 37 37 ALA H H 1 9.134 0.05 . 1 . . . . . . . . 5044 1 403 . 1 1 37 37 ALA HA H 1 5.513 0.05 . 1 . . . . . . . . 5044 1 404 . 1 1 37 37 ALA HB1 H 1 1.182 0.05 . 1 . . . . . . . . 5044 1 405 . 1 1 37 37 ALA HB2 H 1 1.182 0.05 . 1 . . . . . . . . 5044 1 406 . 1 1 37 37 ALA HB3 H 1 1.182 0.05 . 1 . . . . . . . . 5044 1 407 . 1 1 37 37 ALA CA C 13 50.082 0.05 . 1 . . . . . . . . 5044 1 408 . 1 1 37 37 ALA CB C 13 23.677 0.05 . 1 . . . . . . . . 5044 1 409 . 1 1 37 37 ALA N N 15 128.167 0.05 . 1 . . . . . . . . 5044 1 410 . 1 1 38 38 ASP H H 1 8.582 0.05 . 1 . . . . . . . . 5044 1 411 . 1 1 38 38 ASP HA H 1 4.958 0.05 . 1 . . . . . . . . 5044 1 412 . 1 1 38 38 ASP HB2 H 1 2.612 0.05 . 1 . . . . . . . . 5044 1 413 . 1 1 38 38 ASP HB3 H 1 2.612 0.05 . 1 . . . . . . . . 5044 1 414 . 1 1 38 38 ASP CA C 13 52.436 0.05 . 1 . . . . . . . . 5044 1 415 . 1 1 38 38 ASP CB C 13 44.2 0.05 . 1 . . . . . . . . 5044 1 416 . 1 1 38 38 ASP N N 15 120.678 0.05 . 1 . . . . . . . . 5044 1 417 . 1 1 39 39 GLY H H 1 7.97 0.05 . 1 . . . . . . . . 5044 1 418 . 1 1 39 39 GLY HA2 H 1 3.464 0.05 . 2 . . . . . . . . 5044 1 419 . 1 1 39 39 GLY HA3 H 1 3.913 0.05 . 2 . . . . . . . . 5044 1 420 . 1 1 39 39 GLY CA C 13 44.497 0.05 . 1 . . . . . . . . 5044 1 421 . 1 1 39 39 GLY N N 15 106.228 0.05 . 1 . . . . . . . . 5044 1 422 . 1 1 40 40 PHE H H 1 8.325 0.05 . 1 . . . . . . . . 5044 1 423 . 1 1 40 40 PHE HA H 1 4.473 0.05 . 1 . . . . . . . . 5044 1 424 . 1 1 40 40 PHE HB2 H 1 2.987 0.05 . 1 . . . . . . . . 5044 1 425 . 1 1 40 40 PHE HB3 H 1 2.987 0.05 . 1 . . . . . . . . 5044 1 426 . 1 1 40 40 PHE HD1 H 1 7.35 0.05 . 1 . . . . . . . . 5044 1 427 . 1 1 40 40 PHE HD2 H 1 7.35 0.05 . 1 . . . . . . . . 5044 1 428 . 1 1 40 40 PHE HE1 H 1 6.93 0.05 . 1 . . . . . . . . 5044 1 429 . 1 1 40 40 PHE HE2 H 1 6.93 0.05 . 1 . . . . . . . . 5044 1 430 . 1 1 40 40 PHE CA C 13 56.918 0.05 . 1 . . . . . . . . 5044 1 431 . 1 1 40 40 PHE CB C 13 42.669 0.05 . 1 . . . . . . . . 5044 1 432 . 1 1 40 40 PHE N N 15 119.795 0.05 . 1 . . . . . . . . 5044 1 433 . 1 1 41 41 PRO HA H 1 3.302 0.05 . 1 . . . . . . . . 5044 1 434 . 1 1 41 41 PRO HB2 H 1 1.751 0.05 . 2 . . . . . . . . 5044 1 435 . 1 1 41 41 PRO HB3 H 1 2.157 0.05 . 2 . . . . . . . . 5044 1 436 . 1 1 41 41 PRO HG2 H 1 1.415 0.05 . 1 . . . . . . . . 5044 1 437 . 1 1 41 41 PRO HG3 H 1 1.415 0.05 . 1 . . . . . . . . 5044 1 438 . 1 1 41 41 PRO HD2 H 1 2.868 0.05 . 2 . . . . . . . . 5044 1 439 . 1 1 41 41 PRO HD3 H 1 3.692 0.05 . 2 . . . . . . . . 5044 1 440 . 1 1 41 41 PRO CA C 13 62.328 0.05 . 1 . . . . . . . . 5044 1 441 . 1 1 41 41 PRO CB C 13 34.309 0.05 . 1 . . . . . . . . 5044 1 442 . 1 1 41 41 PRO CG C 13 26.136 0.05 . 1 . . . . . . . . 5044 1 443 . 1 1 41 41 PRO CD C 13 49.277 0.05 . 1 . . . . . . . . 5044 1 444 . 1 1 42 42 GLU H H 1 8.908 0.05 . 1 . . . . . . . . 5044 1 445 . 1 1 42 42 GLU HA H 1 4.156 0.05 . 1 . . . . . . . . 5044 1 446 . 1 1 42 42 GLU HB2 H 1 2.018 0.05 . 1 . . . . . . . . 5044 1 447 . 1 1 42 42 GLU HB3 H 1 2.018 0.05 . 1 . . . . . . . . 5044 1 448 . 1 1 42 42 GLU HG2 H 1 2.493 0.05 . 2 . . . . . . . . 5044 1 449 . 1 1 42 42 GLU HG3 H 1 2.535 0.05 . 2 . . . . . . . . 5044 1 450 . 1 1 42 42 GLU CA C 13 55.676 0.05 . 1 . . . . . . . . 5044 1 451 . 1 1 42 42 GLU CB C 13 29.224 0.05 . 1 . . . . . . . . 5044 1 452 . 1 1 42 42 GLU CG C 13 36.153 0.05 . 1 . . . . . . . . 5044 1 453 . 1 1 42 42 GLU N N 15 124.207 0.05 . 1 . . . . . . . . 5044 1 454 . 1 1 43 43 PRO HA H 1 4.548 0.05 . 1 . . . . . . . . 5044 1 455 . 1 1 43 43 PRO HB2 H 1 1.702 0.05 . 1 . . . . . . . . 5044 1 456 . 1 1 43 43 PRO HB3 H 1 1.702 0.05 . 1 . . . . . . . . 5044 1 457 . 1 1 43 43 PRO HG2 H 1 1.572 0.05 . 2 . . . . . . . . 5044 1 458 . 1 1 43 43 PRO HG3 H 1 1.76 0.05 . 2 . . . . . . . . 5044 1 459 . 1 1 43 43 PRO HD2 H 1 3.474 0.05 . 2 . . . . . . . . 5044 1 460 . 1 1 43 43 PRO HD3 H 1 3.635 0.05 . 2 . . . . . . . . 5044 1 461 . 1 1 43 43 PRO CA C 13 62.529 0.05 . 1 . . . . . . . . 5044 1 462 . 1 1 43 43 PRO CB C 13 33.289 0.05 . 1 . . . . . . . . 5044 1 463 . 1 1 43 43 PRO CG C 13 27.281 0.05 . 1 . . . . . . . . 5044 1 464 . 1 1 43 43 PRO CD C 13 50.94 0.05 . 1 . . . . . . . . 5044 1 465 . 1 1 44 44 THR H H 1 8.748 0.05 . 1 . . . . . . . . 5044 1 466 . 1 1 44 44 THR HA H 1 4.588 0.05 . 1 . . . . . . . . 5044 1 467 . 1 1 44 44 THR HB H 1 4.194 0.05 . 1 . . . . . . . . 5044 1 468 . 1 1 44 44 THR HG21 H 1 1.2 0.05 . 1 . . . . . . . . 5044 1 469 . 1 1 44 44 THR HG22 H 1 1.2 0.05 . 1 . . . . . . . . 5044 1 470 . 1 1 44 44 THR HG23 H 1 1.2 0.05 . 1 . . . . . . . . 5044 1 471 . 1 1 44 44 THR CA C 13 61.024 0.05 . 1 . . . . . . . . 5044 1 472 . 1 1 44 44 THR CB C 13 70.468 0.05 . 1 . . . . . . . . 5044 1 473 . 1 1 44 44 THR CG2 C 13 21.975 0.05 . 1 . . . . . . . . 5044 1 474 . 1 1 44 44 THR N N 15 114.419 0.05 . 1 . . . . . . . . 5044 1 475 . 1 1 45 45 MET H H 1 8.598 0.05 . 1 . . . . . . . . 5044 1 476 . 1 1 45 45 MET HA H 1 5.739 0.05 . 1 . . . . . . . . 5044 1 477 . 1 1 45 45 MET HB2 H 1 1.738 0.05 . 1 . . . . . . . . 5044 1 478 . 1 1 45 45 MET HB3 H 1 1.93 0.05 . 1 . . . . . . . . 5044 1 479 . 1 1 45 45 MET HG2 H 1 2.069 0.05 . 2 . . . . . . . . 5044 1 480 . 1 1 45 45 MET HG3 H 1 2.233 0.05 . 2 . . . . . . . . 5044 1 481 . 1 1 45 45 MET HE1 H 1 1.686 0.05 . 1 . . . . . . . . 5044 1 482 . 1 1 45 45 MET HE2 H 1 1.686 0.05 . 1 . . . . . . . . 5044 1 483 . 1 1 45 45 MET HE3 H 1 1.686 0.05 . 1 . . . . . . . . 5044 1 484 . 1 1 45 45 MET CA C 13 53.883 0.05 . 1 . . . . . . . . 5044 1 485 . 1 1 45 45 MET CB C 13 34.726 0.05 . 1 . . . . . . . . 5044 1 486 . 1 1 45 45 MET CG C 13 32.486 0.05 . 1 . . . . . . . . 5044 1 487 . 1 1 45 45 MET CE C 13 16.805 0.05 . 1 . . . . . . . . 5044 1 488 . 1 1 45 45 MET N N 15 123.863 0.05 . 1 . . . . . . . . 5044 1 489 . 1 1 46 46 THR H H 1 8.583 0.05 . 1 . . . . . . . . 5044 1 490 . 1 1 46 46 THR HA H 1 4.608 0.05 . 1 . . . . . . . . 5044 1 491 . 1 1 46 46 THR HB H 1 4.191 0.05 . 1 . . . . . . . . 5044 1 492 . 1 1 46 46 THR HG21 H 1 1.175 0.05 . 1 . . . . . . . . 5044 1 493 . 1 1 46 46 THR HG22 H 1 1.175 0.05 . 1 . . . . . . . . 5044 1 494 . 1 1 46 46 THR HG23 H 1 1.175 0.05 . 1 . . . . . . . . 5044 1 495 . 1 1 46 46 THR CA C 13 60.968 0.05 . 1 . . . . . . . . 5044 1 496 . 1 1 46 46 THR CB C 13 72.134 0.05 . 1 . . . . . . . . 5044 1 497 . 1 1 46 46 THR CG2 C 13 21.989 0.05 . 1 . . . . . . . . 5044 1 498 . 1 1 46 46 THR N N 15 118.219 0.05 . 1 . . . . . . . . 5044 1 499 . 1 1 47 47 TRP H H 1 8.942 0.05 . 1 . . . . . . . . 5044 1 500 . 1 1 47 47 TRP HA H 1 6.007 0.05 . 1 . . . . . . . . 5044 1 501 . 1 1 47 47 TRP HB2 H 1 3.184 0.05 . 1 . . . . . . . . 5044 1 502 . 1 1 47 47 TRP HB3 H 1 2.955 0.05 . 1 . . . . . . . . 5044 1 503 . 1 1 47 47 TRP HD1 H 1 7.169 0.05 . 1 . . . . . . . . 5044 1 504 . 1 1 47 47 TRP HE1 H 1 10.795 0.05 . 1 . . . . . . . . 5044 1 505 . 1 1 47 47 TRP HE3 H 1 6.978 0.05 . 1 . . . . . . . . 5044 1 506 . 1 1 47 47 TRP HZ2 H 1 7.335 0.05 . 1 . . . . . . . . 5044 1 507 . 1 1 47 47 TRP HZ3 H 1 6.71 0.05 . 1 . . . . . . . . 5044 1 508 . 1 1 47 47 TRP HH2 H 1 6.67 0.05 . 1 . . . . . . . . 5044 1 509 . 1 1 47 47 TRP CA C 13 56.538 0.05 . 1 . . . . . . . . 5044 1 510 . 1 1 47 47 TRP CB C 13 33.717 0.05 . 1 . . . . . . . . 5044 1 511 . 1 1 47 47 TRP N N 15 121.075 0.05 . 1 . . . . . . . . 5044 1 512 . 1 1 47 47 TRP NE1 N 15 130.521 0.05 . 1 . . . . . . . . 5044 1 513 . 1 1 48 48 THR H H 1 9.408 0.05 . 1 . . . . . . . . 5044 1 514 . 1 1 48 48 THR HA H 1 5.046 0.05 . 1 . . . . . . . . 5044 1 515 . 1 1 48 48 THR HB H 1 3.615 0.05 . 1 . . . . . . . . 5044 1 516 . 1 1 48 48 THR HG21 H 1 0.859 0.05 . 1 . . . . . . . . 5044 1 517 . 1 1 48 48 THR HG22 H 1 0.859 0.05 . 1 . . . . . . . . 5044 1 518 . 1 1 48 48 THR HG23 H 1 0.859 0.05 . 1 . . . . . . . . 5044 1 519 . 1 1 48 48 THR CA C 13 59.249 0.05 . 1 . . . . . . . . 5044 1 520 . 1 1 48 48 THR CB C 13 72.576 0.05 . 1 . . . . . . . . 5044 1 521 . 1 1 48 48 THR CG2 C 13 20.715 0.05 . 1 . . . . . . . . 5044 1 522 . 1 1 48 48 THR N N 15 111.421 0.05 . 1 . . . . . . . . 5044 1 523 . 1 1 49 49 LYS H H 1 9.086 0.05 . 1 . . . . . . . . 5044 1 524 . 1 1 49 49 LYS HA H 1 4.268 0.05 . 1 . . . . . . . . 5044 1 525 . 1 1 49 49 LYS HB2 H 1 1.385 0.05 . 2 . . . . . . . . 5044 1 526 . 1 1 49 49 LYS HB3 H 1 1.81 0.05 . 2 . . . . . . . . 5044 1 527 . 1 1 49 49 LYS HG2 H 1 1.251 0.05 . 2 . . . . . . . . 5044 1 528 . 1 1 49 49 LYS HG3 H 1 1.333 0.05 . 2 . . . . . . . . 5044 1 529 . 1 1 49 49 LYS HD2 H 1 1.633 0.05 . 1 . . . . . . . . 5044 1 530 . 1 1 49 49 LYS HD3 H 1 1.633 0.05 . 1 . . . . . . . . 5044 1 531 . 1 1 49 49 LYS HE2 H 1 2.946 0.05 . 1 . . . . . . . . 5044 1 532 . 1 1 49 49 LYS HE3 H 1 2.946 0.05 . 1 . . . . . . . . 5044 1 533 . 1 1 49 49 LYS CA C 13 54.592 0.05 . 1 . . . . . . . . 5044 1 534 . 1 1 49 49 LYS CB C 13 35.075 0.05 . 1 . . . . . . . . 5044 1 535 . 1 1 49 49 LYS CG C 13 25.005 0.05 . 1 . . . . . . . . 5044 1 536 . 1 1 49 49 LYS CD C 13 29.778 0.05 . 1 . . . . . . . . 5044 1 537 . 1 1 49 49 LYS CE C 13 42.536 0.05 . 1 . . . . . . . . 5044 1 538 . 1 1 49 49 LYS N N 15 122.112 0.05 . 1 . . . . . . . . 5044 1 539 . 1 1 50 50 ASP H H 1 9.691 0.05 . 1 . . . . . . . . 5044 1 540 . 1 1 50 50 ASP HA H 1 4.438 0.05 . 1 . . . . . . . . 5044 1 541 . 1 1 50 50 ASP HB2 H 1 2.591 0.05 . 2 . . . . . . . . 5044 1 542 . 1 1 50 50 ASP HB3 H 1 3.004 0.05 . 2 . . . . . . . . 5044 1 543 . 1 1 50 50 ASP CA C 13 55.915 0.05 . 1 . . . . . . . . 5044 1 544 . 1 1 50 50 ASP CB C 13 39.792 0.05 . 1 . . . . . . . . 5044 1 545 . 1 1 50 50 ASP N N 15 131.71 0.05 . 1 . . . . . . . . 5044 1 546 . 1 1 51 51 GLY H H 1 8.67 0.05 . 1 . . . . . . . . 5044 1 547 . 1 1 51 51 GLY HA2 H 1 3.494 0.05 . 2 . . . . . . . . 5044 1 548 . 1 1 51 51 GLY HA3 H 1 4.281 0.05 . 2 . . . . . . . . 5044 1 549 . 1 1 51 51 GLY CA C 13 45.04 0.05 . 1 . . . . . . . . 5044 1 550 . 1 1 51 51 GLY N N 15 102.315 0.05 . 1 . . . . . . . . 5044 1 551 . 1 1 52 52 GLU H H 1 7.973 0.05 . 1 . . . . . . . . 5044 1 552 . 1 1 52 52 GLU HA H 1 4.965 0.05 . 1 . . . . . . . . 5044 1 553 . 1 1 52 52 GLU HB2 H 1 2.126 0.05 . 1 . . . . . . . . 5044 1 554 . 1 1 52 52 GLU HB3 H 1 1.988 0.05 . 1 . . . . . . . . 5044 1 555 . 1 1 52 52 GLU HG2 H 1 2.24 0.05 . 2 . . . . . . . . 5044 1 556 . 1 1 52 52 GLU HG3 H 1 2.356 0.05 . 2 . . . . . . . . 5044 1 557 . 1 1 52 52 GLU CA C 13 52.874 0.05 . 1 . . . . . . . . 5044 1 558 . 1 1 52 52 GLU CB C 13 30.628 0.05 . 1 . . . . . . . . 5044 1 559 . 1 1 52 52 GLU CG C 13 35.483 0.05 . 1 . . . . . . . . 5044 1 560 . 1 1 52 52 GLU N N 15 122.569 0.05 . 1 . . . . . . . . 5044 1 561 . 1 1 53 53 PRO HA H 1 4.547 0.05 . 1 . . . . . . . . 5044 1 562 . 1 1 53 53 PRO HB2 H 1 1.873 0.05 . 2 . . . . . . . . 5044 1 563 . 1 1 53 53 PRO HB3 H 1 2.364 0.05 . 2 . . . . . . . . 5044 1 564 . 1 1 53 53 PRO HG2 H 1 1.94 0.05 . 2 . . . . . . . . 5044 1 565 . 1 1 53 53 PRO HG3 H 1 2.154 0.05 . 2 . . . . . . . . 5044 1 566 . 1 1 53 53 PRO HD2 H 1 3.756 0.05 . 2 . . . . . . . . 5044 1 567 . 1 1 53 53 PRO HD3 H 1 3.962 0.05 . 2 . . . . . . . . 5044 1 568 . 1 1 53 53 PRO CA C 13 63.735 0.05 . 1 . . . . . . . . 5044 1 569 . 1 1 53 53 PRO CB C 13 32.425 0.05 . 1 . . . . . . . . 5044 1 570 . 1 1 53 53 PRO CG C 13 27.719 0.05 . 1 . . . . . . . . 5044 1 571 . 1 1 53 53 PRO CD C 13 50.991 0.05 . 1 . . . . . . . . 5044 1 572 . 1 1 54 54 ILE H H 1 8.12 0.05 . 1 . . . . . . . . 5044 1 573 . 1 1 54 54 ILE HA H 1 4.088 0.05 . 1 . . . . . . . . 5044 1 574 . 1 1 54 54 ILE HB H 1 1.67 0.05 . 1 . . . . . . . . 5044 1 575 . 1 1 54 54 ILE HG12 H 1 0.891 0.05 . 1 . . . . . . . . 5044 1 576 . 1 1 54 54 ILE HG13 H 1 1.485 0.05 . 1 . . . . . . . . 5044 1 577 . 1 1 54 54 ILE HG21 H 1 0.237 0.05 . 1 . . . . . . . . 5044 1 578 . 1 1 54 54 ILE HG22 H 1 0.237 0.05 . 1 . . . . . . . . 5044 1 579 . 1 1 54 54 ILE HG23 H 1 0.237 0.05 . 1 . . . . . . . . 5044 1 580 . 1 1 54 54 ILE HD11 H 1 0.652 0.05 . 1 . . . . . . . . 5044 1 581 . 1 1 54 54 ILE HD12 H 1 0.652 0.05 . 1 . . . . . . . . 5044 1 582 . 1 1 54 54 ILE HD13 H 1 0.652 0.05 . 1 . . . . . . . . 5044 1 583 . 1 1 54 54 ILE CA C 13 61.227 0.05 . 1 . . . . . . . . 5044 1 584 . 1 1 54 54 ILE CB C 13 38.427 0.05 . 1 . . . . . . . . 5044 1 585 . 1 1 54 54 ILE CG1 C 13 27.198 0.05 . 1 . . . . . . . . 5044 1 586 . 1 1 54 54 ILE CG2 C 13 16.986 0.05 . 1 . . . . . . . . 5044 1 587 . 1 1 54 54 ILE CD1 C 13 13.749 0.05 . 1 . . . . . . . . 5044 1 588 . 1 1 54 54 ILE N N 15 124.39 0.05 . 1 . . . . . . . . 5044 1 589 . 1 1 55 55 GLU H H 1 8.523 0.05 . 1 . . . . . . . . 5044 1 590 . 1 1 55 55 GLU HA H 1 4.487 0.05 . 1 . . . . . . . . 5044 1 591 . 1 1 55 55 GLU HB2 H 1 2.103 0.05 . 1 . . . . . . . . 5044 1 592 . 1 1 55 55 GLU HB3 H 1 1.945 0.05 . 1 . . . . . . . . 5044 1 593 . 1 1 55 55 GLU HG2 H 1 2.289 0.05 . 1 . . . . . . . . 5044 1 594 . 1 1 55 55 GLU HG3 H 1 2.289 0.05 . 1 . . . . . . . . 5044 1 595 . 1 1 55 55 GLU CA C 13 55.258 0.05 . 1 . . . . . . . . 5044 1 596 . 1 1 55 55 GLU CB C 13 30.979 0.05 . 1 . . . . . . . . 5044 1 597 . 1 1 55 55 GLU CG C 13 35.833 0.05 . 1 . . . . . . . . 5044 1 598 . 1 1 55 55 GLU N N 15 127.431 0.05 . 1 . . . . . . . . 5044 1 599 . 1 1 56 56 GLN H H 1 8.592 0.05 . 1 . . . . . . . . 5044 1 600 . 1 1 56 56 GLN HA H 1 4.282 0.05 . 1 . . . . . . . . 5044 1 601 . 1 1 56 56 GLN HB2 H 1 1.892 0.05 . 2 . . . . . . . . 5044 1 602 . 1 1 56 56 GLN HB3 H 1 2.016 0.05 . 2 . . . . . . . . 5044 1 603 . 1 1 56 56 GLN HG2 H 1 2.106 0.05 . 1 . . . . . . . . 5044 1 604 . 1 1 56 56 GLN HG3 H 1 2.309 0.05 . 1 . . . . . . . . 5044 1 605 . 1 1 56 56 GLN HE21 H 1 7.48 0.05 . 1 . . . . . . . . 5044 1 606 . 1 1 56 56 GLN HE22 H 1 6.953 0.05 . 1 . . . . . . . . 5044 1 607 . 1 1 56 56 GLN CA C 13 57.04 0.05 . 1 . . . . . . . . 5044 1 608 . 1 1 56 56 GLN CB C 13 29.207 0.05 . 1 . . . . . . . . 5044 1 609 . 1 1 56 56 GLN CG C 13 33.884 0.05 . 1 . . . . . . . . 5044 1 610 . 1 1 56 56 GLN N N 15 122.56 0.05 . 1 . . . . . . . . 5044 1 611 . 1 1 56 56 GLN NE2 N 15 112.6 0.05 . 1 . . . . . . . . 5044 1 612 . 1 1 57 57 GLU H H 1 8.546 0.05 . 1 . . . . . . . . 5044 1 613 . 1 1 57 57 GLU HA H 1 4.408 0.05 . 1 . . . . . . . . 5044 1 614 . 1 1 57 57 GLU HB2 H 1 2.1 0.05 . 1 . . . . . . . . 5044 1 615 . 1 1 57 57 GLU HB3 H 1 2.1 0.05 . 1 . . . . . . . . 5044 1 616 . 1 1 57 57 GLU HG2 H 1 2.338 0.05 . 1 . . . . . . . . 5044 1 617 . 1 1 57 57 GLU HG3 H 1 2.338 0.05 . 1 . . . . . . . . 5044 1 618 . 1 1 57 57 GLU CA C 13 56.798 0.05 . 1 . . . . . . . . 5044 1 619 . 1 1 57 57 GLU CB C 13 30.493 0.05 . 1 . . . . . . . . 5044 1 620 . 1 1 57 57 GLU CG C 13 36.295 0.05 . 1 . . . . . . . . 5044 1 621 . 1 1 57 57 GLU N N 15 122.193 0.05 . 1 . . . . . . . . 5044 1 622 . 1 1 58 58 ASP H H 1 8.694 0.05 . 1 . . . . . . . . 5044 1 623 . 1 1 58 58 ASP HA H 1 4.555 0.05 . 1 . . . . . . . . 5044 1 624 . 1 1 58 58 ASP HB2 H 1 2.757 0.05 . 2 . . . . . . . . 5044 1 625 . 1 1 58 58 ASP HB3 H 1 2.843 0.05 . 2 . . . . . . . . 5044 1 626 . 1 1 58 58 ASP CA C 13 55.983 0.05 . 1 . . . . . . . . 5044 1 627 . 1 1 58 58 ASP CB C 13 40.556 0.05 . 1 . . . . . . . . 5044 1 628 . 1 1 58 58 ASP N N 15 121.219 0.05 . 1 . . . . . . . . 5044 1 629 . 1 1 59 59 ASN H H 1 8.31 0.05 . 1 . . . . . . . . 5044 1 630 . 1 1 59 59 ASN HA H 1 4.97 0.05 . 1 . . . . . . . . 5044 1 631 . 1 1 59 59 ASN HB2 H 1 2.868 0.05 . 2 . . . . . . . . 5044 1 632 . 1 1 59 59 ASN HB3 H 1 3.056 0.05 . 2 . . . . . . . . 5044 1 633 . 1 1 59 59 ASN HD21 H 1 7.849 0.05 . 1 . . . . . . . . 5044 1 634 . 1 1 59 59 ASN HD22 H 1 7.007 0.05 . 1 . . . . . . . . 5044 1 635 . 1 1 59 59 ASN CA C 13 52.88 0.05 . 1 . . . . . . . . 5044 1 636 . 1 1 59 59 ASN CB C 13 39.287 0.05 . 1 . . . . . . . . 5044 1 637 . 1 1 59 59 ASN N N 15 117.595 0.05 . 1 . . . . . . . . 5044 1 638 . 1 1 59 59 ASN ND2 N 15 113.74 0.05 . 1 . . . . . . . . 5044 1 639 . 1 1 60 60 GLU H H 1 8.715 0.05 . 1 . . . . . . . . 5044 1 640 . 1 1 60 60 GLU HA H 1 4.517 0.05 . 1 . . . . . . . . 5044 1 641 . 1 1 60 60 GLU HB2 H 1 2.028 0.05 . 2 . . . . . . . . 5044 1 642 . 1 1 60 60 GLU HB3 H 1 2.139 0.05 . 2 . . . . . . . . 5044 1 643 . 1 1 60 60 GLU HG2 H 1 2.39 0.05 . 2 . . . . . . . . 5044 1 644 . 1 1 60 60 GLU HG3 H 1 2.436 0.05 . 2 . . . . . . . . 5044 1 645 . 1 1 60 60 GLU CA C 13 57.77 0.05 . 1 . . . . . . . . 5044 1 646 . 1 1 60 60 GLU CB C 13 29.293 0.05 . 1 . . . . . . . . 5044 1 647 . 1 1 60 60 GLU CG C 13 36.841 0.05 . 1 . . . . . . . . 5044 1 648 . 1 1 60 60 GLU N N 15 120.981 0.05 . 1 . . . . . . . . 5044 1 649 . 1 1 61 61 GLU H H 1 8.354 0.05 . 1 . . . . . . . . 5044 1 650 . 1 1 61 61 GLU HA H 1 4.007 0.05 . 1 . . . . . . . . 5044 1 651 . 1 1 61 61 GLU HB2 H 1 1.935 0.05 . 1 . . . . . . . . 5044 1 652 . 1 1 61 61 GLU HB3 H 1 1.935 0.05 . 1 . . . . . . . . 5044 1 653 . 1 1 61 61 GLU HG2 H 1 2.205 0.05 . 1 . . . . . . . . 5044 1 654 . 1 1 61 61 GLU HG3 H 1 2.205 0.05 . 1 . . . . . . . . 5044 1 655 . 1 1 61 61 GLU CA C 13 57.931 0.05 . 1 . . . . . . . . 5044 1 656 . 1 1 61 61 GLU CB C 13 29.282 0.05 . 1 . . . . . . . . 5044 1 657 . 1 1 61 61 GLU CG C 13 36.442 0.05 . 1 . . . . . . . . 5044 1 658 . 1 1 61 61 GLU N N 15 118.103 0.05 . 1 . . . . . . . . 5044 1 659 . 1 1 62 62 LYS H H 1 8.099 0.05 . 1 . . . . . . . . 5044 1 660 . 1 1 62 62 LYS HA H 1 4.251 0.05 . 1 . . . . . . . . 5044 1 661 . 1 1 62 62 LYS HB2 H 1 1.277 0.05 . 2 . . . . . . . . 5044 1 662 . 1 1 62 62 LYS HB3 H 1 1.355 0.05 . 2 . . . . . . . . 5044 1 663 . 1 1 62 62 LYS HG2 H 1 -0.148 0.05 . 1 . . . . . . . . 5044 1 664 . 1 1 62 62 LYS HG3 H 1 0.885 0.05 . 1 . . . . . . . . 5044 1 665 . 1 1 62 62 LYS HD2 H 1 1.64 0.05 . 1 . . . . . . . . 5044 1 666 . 1 1 62 62 LYS CA C 13 55.239 0.05 . 1 . . . . . . . . 5044 1 667 . 1 1 62 62 LYS CB C 13 34.492 0.05 . 1 . . . . . . . . 5044 1 668 . 1 1 62 62 LYS CG C 13 23.307 0.05 . 1 . . . . . . . . 5044 1 669 . 1 1 62 62 LYS CD C 13 27.086 0.05 . 1 . . . . . . . . 5044 1 670 . 1 1 62 62 LYS N N 15 120.141 0.05 . 1 . . . . . . . . 5044 1 671 . 1 1 63 63 TYR H H 1 7.91 0.05 . 1 . . . . . . . . 5044 1 672 . 1 1 63 63 TYR HA H 1 5.693 0.05 . 1 . . . . . . . . 5044 1 673 . 1 1 63 63 TYR HB2 H 1 2.46 0.05 . 1 . . . . . . . . 5044 1 674 . 1 1 63 63 TYR HB3 H 1 2.46 0.05 . 1 . . . . . . . . 5044 1 675 . 1 1 63 63 TYR HD1 H 1 6.97 0.05 . 1 . . . . . . . . 5044 1 676 . 1 1 63 63 TYR HD2 H 1 6.97 0.05 . 1 . . . . . . . . 5044 1 677 . 1 1 63 63 TYR HE1 H 1 6.75 0.05 . 1 . . . . . . . . 5044 1 678 . 1 1 63 63 TYR HE2 H 1 6.75 0.05 . 1 . . . . . . . . 5044 1 679 . 1 1 63 63 TYR CA C 13 54.87 0.05 . 1 . . . . . . . . 5044 1 680 . 1 1 63 63 TYR CB C 13 42.138 0.05 . 1 . . . . . . . . 5044 1 681 . 1 1 63 63 TYR N N 15 115.071 0.05 . 1 . . . . . . . . 5044 1 682 . 1 1 64 64 SER H H 1 8.613 0.05 . 1 . . . . . . . . 5044 1 683 . 1 1 64 64 SER HA H 1 4.752 0.05 . 1 . . . . . . . . 5044 1 684 . 1 1 64 64 SER HB2 H 1 3.539 0.05 . 2 . . . . . . . . 5044 1 685 . 1 1 64 64 SER HB3 H 1 3.715 0.05 . 2 . . . . . . . . 5044 1 686 . 1 1 64 64 SER CA C 13 57.411 0.05 . 1 . . . . . . . . 5044 1 687 . 1 1 64 64 SER CB C 13 65.96 0.05 . 1 . . . . . . . . 5044 1 688 . 1 1 64 64 SER N N 15 115.7 0.05 . 1 . . . . . . . . 5044 1 689 . 1 1 65 65 PHE H H 1 8.781 0.05 . 1 . . . . . . . . 5044 1 690 . 1 1 65 65 PHE HA H 1 5.449 0.05 . 1 . . . . . . . . 5044 1 691 . 1 1 65 65 PHE HB2 H 1 3.172 0.05 . 1 . . . . . . . . 5044 1 692 . 1 1 65 65 PHE HB3 H 1 2.967 0.05 . 1 . . . . . . . . 5044 1 693 . 1 1 65 65 PHE HD1 H 1 7.181 0.05 . 1 . . . . . . . . 5044 1 694 . 1 1 65 65 PHE HD2 H 1 7.181 0.05 . 1 . . . . . . . . 5044 1 695 . 1 1 65 65 PHE HE1 H 1 6.99 0.05 . 1 . . . . . . . . 5044 1 696 . 1 1 65 65 PHE HE2 H 1 6.99 0.05 . 1 . . . . . . . . 5044 1 697 . 1 1 65 65 PHE CA C 13 56.628 0.05 . 1 . . . . . . . . 5044 1 698 . 1 1 65 65 PHE CB C 13 42.835 0.05 . 1 . . . . . . . . 5044 1 699 . 1 1 65 65 PHE N N 15 123.973 0.05 . 1 . . . . . . . . 5044 1 700 . 1 1 66 66 ASN HD21 H 1 7.732 0.05 . 1 . . . . . . . . 5044 1 701 . 1 1 66 66 ASN HD22 H 1 6.7 0.05 . 1 . . . . . . . . 5044 1 702 . 1 1 66 66 ASN ND2 N 15 111.9 0.05 . 1 . . . . . . . . 5044 1 703 . 1 1 68 68 ASP HA H 1 4.658 0.05 . 1 . . . . . . . . 5044 1 704 . 1 1 68 68 ASP HB2 H 1 2.419 0.05 . 2 . . . . . . . . 5044 1 705 . 1 1 68 68 ASP HB3 H 1 3.07 0.05 . 2 . . . . . . . . 5044 1 706 . 1 1 68 68 ASP CA C 13 52.822 0.05 . 1 . . . . . . . . 5044 1 707 . 1 1 68 68 ASP CB C 13 40.117 0.05 . 1 . . . . . . . . 5044 1 708 . 1 1 69 69 GLY H H 1 7.714 0.05 . 1 . . . . . . . . 5044 1 709 . 1 1 69 69 GLY HA2 H 1 3.723 0.05 . 2 . . . . . . . . 5044 1 710 . 1 1 69 69 GLY HA3 H 1 4.429 0.05 . 2 . . . . . . . . 5044 1 711 . 1 1 69 69 GLY CA C 13 46.474 0.05 . 1 . . . . . . . . 5044 1 712 . 1 1 69 69 GLY N N 15 109.104 0.05 . 1 . . . . . . . . 5044 1 713 . 1 1 70 70 SER H H 1 8.429 0.05 . 1 . . . . . . . . 5044 1 714 . 1 1 70 70 SER HA H 1 4.558 0.05 . 1 . . . . . . . . 5044 1 715 . 1 1 70 70 SER HB2 H 1 3.979 0.05 . 1 . . . . . . . . 5044 1 716 . 1 1 70 70 SER HB3 H 1 3.979 0.05 . 1 . . . . . . . . 5044 1 717 . 1 1 70 70 SER CA C 13 61.099 0.05 . 1 . . . . . . . . 5044 1 718 . 1 1 70 70 SER CB C 13 63.985 0.05 . 1 . . . . . . . . 5044 1 719 . 1 1 70 70 SER N N 15 116.375 0.05 . 1 . . . . . . . . 5044 1 720 . 1 1 71 71 GLU H H 1 7.977 0.05 . 1 . . . . . . . . 5044 1 721 . 1 1 71 71 GLU HA H 1 5.171 0.05 . 1 . . . . . . . . 5044 1 722 . 1 1 71 71 GLU HB2 H 1 1.622 0.05 . 1 . . . . . . . . 5044 1 723 . 1 1 71 71 GLU HB3 H 1 1.622 0.05 . 1 . . . . . . . . 5044 1 724 . 1 1 71 71 GLU HG2 H 1 2.086 0.05 . 1 . . . . . . . . 5044 1 725 . 1 1 71 71 GLU HG3 H 1 2.086 0.05 . 1 . . . . . . . . 5044 1 726 . 1 1 71 71 GLU CA C 13 54.76 0.05 . 1 . . . . . . . . 5044 1 727 . 1 1 71 71 GLU CB C 13 32.517 0.05 . 1 . . . . . . . . 5044 1 728 . 1 1 71 71 GLU CG C 13 36.709 0.05 . 1 . . . . . . . . 5044 1 729 . 1 1 71 71 GLU N N 15 118.319 0.05 . 1 . . . . . . . . 5044 1 730 . 1 1 72 72 LEU H H 1 8.596 0.05 . 1 . . . . . . . . 5044 1 731 . 1 1 72 72 LEU HA H 1 4.137 0.05 . 1 . . . . . . . . 5044 1 732 . 1 1 72 72 LEU HB2 H 1 -0.547 0.05 . 1 . . . . . . . . 5044 1 733 . 1 1 72 72 LEU HB3 H 1 0.211 0.05 . 1 . . . . . . . . 5044 1 734 . 1 1 72 72 LEU HG H 1 0.609 0.05 . 1 . . . . . . . . 5044 1 735 . 1 1 72 72 LEU HD11 H 1 -0.17 0.05 . 2 . . . . . . . . 5044 1 736 . 1 1 72 72 LEU HD12 H 1 -0.17 0.05 . 2 . . . . . . . . 5044 1 737 . 1 1 72 72 LEU HD13 H 1 -0.17 0.05 . 2 . . . . . . . . 5044 1 738 . 1 1 72 72 LEU HD21 H 1 -0.307 0.05 . 2 . . . . . . . . 5044 1 739 . 1 1 72 72 LEU HD22 H 1 -0.307 0.05 . 2 . . . . . . . . 5044 1 740 . 1 1 72 72 LEU HD23 H 1 -0.307 0.05 . 2 . . . . . . . . 5044 1 741 . 1 1 72 72 LEU CA C 13 52.775 0.05 . 1 . . . . . . . . 5044 1 742 . 1 1 72 72 LEU CB C 13 42.556 0.05 . 1 . . . . . . . . 5044 1 743 . 1 1 72 72 LEU CG C 13 26.627 0.05 . 1 . . . . . . . . 5044 1 744 . 1 1 72 72 LEU CD1 C 13 25.737 0.05 . 2 . . . . . . . . 5044 1 745 . 1 1 72 72 LEU CD2 C 13 21.848 0.05 . 2 . . . . . . . . 5044 1 746 . 1 1 72 72 LEU N N 15 127.173 0.05 . 1 . . . . . . . . 5044 1 747 . 1 1 73 73 ILE H H 1 8.77 0.05 . 1 . . . . . . . . 5044 1 748 . 1 1 73 73 ILE HA H 1 4.523 0.05 . 1 . . . . . . . . 5044 1 749 . 1 1 73 73 ILE HB H 1 1.518 0.05 . 1 . . . . . . . . 5044 1 750 . 1 1 73 73 ILE HG12 H 1 1 0.05 . 1 . . . . . . . . 5044 1 751 . 1 1 73 73 ILE HG13 H 1 1.441 0.05 . 1 . . . . . . . . 5044 1 752 . 1 1 73 73 ILE HG21 H 1 0.568 0.05 . 1 . . . . . . . . 5044 1 753 . 1 1 73 73 ILE HG22 H 1 0.568 0.05 . 1 . . . . . . . . 5044 1 754 . 1 1 73 73 ILE HG23 H 1 0.568 0.05 . 1 . . . . . . . . 5044 1 755 . 1 1 73 73 ILE HD11 H 1 0.673 0.05 . 1 . . . . . . . . 5044 1 756 . 1 1 73 73 ILE HD12 H 1 0.673 0.05 . 1 . . . . . . . . 5044 1 757 . 1 1 73 73 ILE HD13 H 1 0.673 0.05 . 1 . . . . . . . . 5044 1 758 . 1 1 73 73 ILE CA C 13 60.51 0.05 . 1 . . . . . . . . 5044 1 759 . 1 1 73 73 ILE CB C 13 39.118 0.05 . 1 . . . . . . . . 5044 1 760 . 1 1 73 73 ILE CG1 C 13 27.935 0.05 . 1 . . . . . . . . 5044 1 761 . 1 1 73 73 ILE CG2 C 13 17.73 0.05 . 1 . . . . . . . . 5044 1 762 . 1 1 73 73 ILE CD1 C 13 14.124 0.05 . 1 . . . . . . . . 5044 1 763 . 1 1 73 73 ILE N N 15 127.763 0.05 . 1 . . . . . . . . 5044 1 764 . 1 1 74 74 ILE H H 1 8.655 0.05 . 1 . . . . . . . . 5044 1 765 . 1 1 74 74 ILE HA H 1 4.335 0.05 . 1 . . . . . . . . 5044 1 766 . 1 1 74 74 ILE HB H 1 1.485 0.05 . 1 . . . . . . . . 5044 1 767 . 1 1 74 74 ILE HG12 H 1 0.701 0.05 . 2 . . . . . . . . 5044 1 768 . 1 1 74 74 ILE HG13 H 1 1.349 0.05 . 2 . . . . . . . . 5044 1 769 . 1 1 74 74 ILE HG21 H 1 0.653 0.05 . 1 . . . . . . . . 5044 1 770 . 1 1 74 74 ILE HG22 H 1 0.653 0.05 . 1 . . . . . . . . 5044 1 771 . 1 1 74 74 ILE HG23 H 1 0.653 0.05 . 1 . . . . . . . . 5044 1 772 . 1 1 74 74 ILE HD11 H 1 0.394 0.05 . 1 . . . . . . . . 5044 1 773 . 1 1 74 74 ILE HD12 H 1 0.394 0.05 . 1 . . . . . . . . 5044 1 774 . 1 1 74 74 ILE HD13 H 1 0.394 0.05 . 1 . . . . . . . . 5044 1 775 . 1 1 74 74 ILE CA C 13 60.766 0.05 . 1 . . . . . . . . 5044 1 776 . 1 1 74 74 ILE CB C 13 38.402 0.05 . 1 . . . . . . . . 5044 1 777 . 1 1 74 74 ILE CG1 C 13 26.703 0.05 . 1 . . . . . . . . 5044 1 778 . 1 1 74 74 ILE CG2 C 13 17.639 0.05 . 1 . . . . . . . . 5044 1 779 . 1 1 74 74 ILE CD1 C 13 13.866 0.05 . 1 . . . . . . . . 5044 1 780 . 1 1 74 74 ILE N N 15 126.982 0.05 . 1 . . . . . . . . 5044 1 781 . 1 1 75 75 LYS H H 1 8.621 0.05 . 1 . . . . . . . . 5044 1 782 . 1 1 75 75 LYS HA H 1 4.319 0.05 . 1 . . . . . . . . 5044 1 783 . 1 1 75 75 LYS HB2 H 1 1.618 0.05 . 1 . . . . . . . . 5044 1 784 . 1 1 75 75 LYS HB3 H 1 1.618 0.05 . 1 . . . . . . . . 5044 1 785 . 1 1 75 75 LYS HG2 H 1 1.153 0.05 . 2 . . . . . . . . 5044 1 786 . 1 1 75 75 LYS HG3 H 1 1.081 0.05 . 2 . . . . . . . . 5044 1 787 . 1 1 75 75 LYS HD2 H 1 1.46 0.05 . 1 . . . . . . . . 5044 1 788 . 1 1 75 75 LYS HD3 H 1 1.46 0.05 . 1 . . . . . . . . 5044 1 789 . 1 1 75 75 LYS HE2 H 1 2.97 0.05 . 1 . . . . . . . . 5044 1 790 . 1 1 75 75 LYS HE3 H 1 2.97 0.05 . 1 . . . . . . . . 5044 1 791 . 1 1 75 75 LYS CA C 13 55.279 0.05 . 1 . . . . . . . . 5044 1 792 . 1 1 75 75 LYS CB C 13 33.987 0.05 . 1 . . . . . . . . 5044 1 793 . 1 1 75 75 LYS CG C 13 26.182 0.05 . 1 . . . . . . . . 5044 1 794 . 1 1 75 75 LYS CD C 13 29.041 0.05 . 1 . . . . . . . . 5044 1 795 . 1 1 75 75 LYS CE C 13 42.218 0.05 . 1 . . . . . . . . 5044 1 796 . 1 1 75 75 LYS N N 15 125.72 0.05 . 1 . . . . . . . . 5044 1 797 . 1 1 76 76 LYS H H 1 8.473 0.05 . 1 . . . . . . . . 5044 1 798 . 1 1 76 76 LYS HA H 1 3.482 0.05 . 1 . . . . . . . . 5044 1 799 . 1 1 76 76 LYS HB2 H 1 1.735 0.05 . 2 . . . . . . . . 5044 1 800 . 1 1 76 76 LYS HB3 H 1 1.6 0.05 . 2 . . . . . . . . 5044 1 801 . 1 1 76 76 LYS HG2 H 1 1.272 0.05 . 2 . . . . . . . . 5044 1 802 . 1 1 76 76 LYS HG3 H 1 1.241 0.05 . 2 . . . . . . . . 5044 1 803 . 1 1 76 76 LYS HD2 H 1 1.621 0.05 . 1 . . . . . . . . 5044 1 804 . 1 1 76 76 LYS HD3 H 1 1.621 0.05 . 1 . . . . . . . . 5044 1 805 . 1 1 76 76 LYS HE2 H 1 2.907 0.05 . 1 . . . . . . . . 5044 1 806 . 1 1 76 76 LYS HE3 H 1 2.907 0.05 . 1 . . . . . . . . 5044 1 807 . 1 1 76 76 LYS CA C 13 56.113 0.05 . 1 . . . . . . . . 5044 1 808 . 1 1 76 76 LYS CB C 13 30.511 0.05 . 1 . . . . . . . . 5044 1 809 . 1 1 76 76 LYS CG C 13 24.522 0.05 . 1 . . . . . . . . 5044 1 810 . 1 1 76 76 LYS CD C 13 29.77 0.05 . 1 . . . . . . . . 5044 1 811 . 1 1 76 76 LYS CE C 13 42.04 0.05 . 1 . . . . . . . . 5044 1 812 . 1 1 76 76 LYS N N 15 118.069 0.05 . 1 . . . . . . . . 5044 1 813 . 1 1 77 77 VAL H H 1 8.178 0.05 . 1 . . . . . . . . 5044 1 814 . 1 1 77 77 VAL HA H 1 3.901 0.05 . 1 . . . . . . . . 5044 1 815 . 1 1 77 77 VAL HB H 1 1.717 0.05 . 1 . . . . . . . . 5044 1 816 . 1 1 77 77 VAL HG11 H 1 0.674 0.05 . 1 . . . . . . . . 5044 1 817 . 1 1 77 77 VAL HG12 H 1 0.674 0.05 . 1 . . . . . . . . 5044 1 818 . 1 1 77 77 VAL HG13 H 1 0.674 0.05 . 1 . . . . . . . . 5044 1 819 . 1 1 77 77 VAL HG21 H 1 0.74 0.05 . 1 . . . . . . . . 5044 1 820 . 1 1 77 77 VAL HG22 H 1 0.74 0.05 . 1 . . . . . . . . 5044 1 821 . 1 1 77 77 VAL HG23 H 1 0.74 0.05 . 1 . . . . . . . . 5044 1 822 . 1 1 77 77 VAL CA C 13 63.814 0.05 . 1 . . . . . . . . 5044 1 823 . 1 1 77 77 VAL CB C 13 31.566 0.05 . 1 . . . . . . . . 5044 1 824 . 1 1 77 77 VAL CG1 C 13 22.841 0.05 . 1 . . . . . . . . 5044 1 825 . 1 1 77 77 VAL CG2 C 13 23.483 0.05 . 1 . . . . . . . . 5044 1 826 . 1 1 77 77 VAL N N 15 119.38 0.05 . 1 . . . . . . . . 5044 1 827 . 1 1 78 78 ASP H H 1 9.738 0.05 . 1 . . . . . . . . 5044 1 828 . 1 1 78 78 ASP HA H 1 4.624 0.05 . 1 . . . . . . . . 5044 1 829 . 1 1 78 78 ASP HB2 H 1 2.662 0.05 . 2 . . . . . . . . 5044 1 830 . 1 1 78 78 ASP HB3 H 1 3.102 0.05 . 2 . . . . . . . . 5044 1 831 . 1 1 78 78 ASP CA C 13 52.642 0.05 . 1 . . . . . . . . 5044 1 832 . 1 1 78 78 ASP CB C 13 43.053 0.05 . 1 . . . . . . . . 5044 1 833 . 1 1 78 78 ASP N N 15 129.516 0.05 . 1 . . . . . . . . 5044 1 834 . 1 1 79 79 LYS H H 1 8.934 0.05 . 1 . . . . . . . . 5044 1 835 . 1 1 79 79 LYS HA H 1 3.808 0.05 . 1 . . . . . . . . 5044 1 836 . 1 1 79 79 LYS HB2 H 1 1.768 0.05 . 2 . . . . . . . . 5044 1 837 . 1 1 79 79 LYS HB3 H 1 1.93 0.05 . 2 . . . . . . . . 5044 1 838 . 1 1 79 79 LYS HG2 H 1 1.469 0.05 . 2 . . . . . . . . 5044 1 839 . 1 1 79 79 LYS HG3 H 1 1.54 0.05 . 2 . . . . . . . . 5044 1 840 . 1 1 79 79 LYS HD2 H 1 1.778 0.05 . 1 . . . . . . . . 5044 1 841 . 1 1 79 79 LYS HD3 H 1 1.778 0.05 . 1 . . . . . . . . 5044 1 842 . 1 1 79 79 LYS HE2 H 1 2.966 0.05 . 1 . . . . . . . . 5044 1 843 . 1 1 79 79 LYS HE3 H 1 2.966 0.05 . 1 . . . . . . . . 5044 1 844 . 1 1 79 79 LYS CA C 13 58.766 0.05 . 1 . . . . . . . . 5044 1 845 . 1 1 79 79 LYS CB C 13 32.062 0.05 . 1 . . . . . . . . 5044 1 846 . 1 1 79 79 LYS CG C 13 24.42 0.05 . 1 . . . . . . . . 5044 1 847 . 1 1 79 79 LYS CD C 13 28.809 0.05 . 1 . . . . . . . . 5044 1 848 . 1 1 79 79 LYS CE C 13 42.173 0.05 . 1 . . . . . . . . 5044 1 849 . 1 1 79 79 LYS N N 15 120.146 0.05 . 1 . . . . . . . . 5044 1 850 . 1 1 80 80 SER H H 1 8.639 0.05 . 1 . . . . . . . . 5044 1 851 . 1 1 80 80 SER HA H 1 4.338 0.05 . 1 . . . . . . . . 5044 1 852 . 1 1 80 80 SER HB2 H 1 4.078 0.05 . 1 . . . . . . . . 5044 1 853 . 1 1 80 80 SER HB3 H 1 3.916 0.05 . 1 . . . . . . . . 5044 1 854 . 1 1 80 80 SER CA C 13 60.888 0.05 . 1 . . . . . . . . 5044 1 855 . 1 1 80 80 SER CB C 13 62.857 0.05 . 1 . . . . . . . . 5044 1 856 . 1 1 80 80 SER N N 15 115.7 0.05 . 1 . . . . . . . . 5044 1 857 . 1 1 81 81 ASP H H 1 8.183 0.05 . 1 . . . . . . . . 5044 1 858 . 1 1 81 81 ASP HA H 1 4.57 0.05 . 1 . . . . . . . . 5044 1 859 . 1 1 81 81 ASP HB2 H 1 2.551 0.05 . 2 . . . . . . . . 5044 1 860 . 1 1 81 81 ASP HB3 H 1 2.847 0.05 . 2 . . . . . . . . 5044 1 861 . 1 1 81 81 ASP CA C 13 55.943 0.05 . 1 . . . . . . . . 5044 1 862 . 1 1 81 81 ASP CB C 13 41.544 0.05 . 1 . . . . . . . . 5044 1 863 . 1 1 81 81 ASP N N 15 119.89 0.05 . 1 . . . . . . . . 5044 1 864 . 1 1 82 82 GLU H H 1 7.631 0.05 . 1 . . . . . . . . 5044 1 865 . 1 1 82 82 GLU HA H 1 4.307 0.05 . 1 . . . . . . . . 5044 1 866 . 1 1 82 82 GLU HB2 H 1 2.039 0.05 . 2 . . . . . . . . 5044 1 867 . 1 1 82 82 GLU HB3 H 1 2.333 0.05 . 2 . . . . . . . . 5044 1 868 . 1 1 82 82 GLU HG2 H 1 2.194 0.05 . 2 . . . . . . . . 5044 1 869 . 1 1 82 82 GLU HG3 H 1 3.118 0.05 . 2 . . . . . . . . 5044 1 870 . 1 1 82 82 GLU CA C 13 57.926 0.05 . 1 . . . . . . . . 5044 1 871 . 1 1 82 82 GLU CB C 13 29.622 0.05 . 1 . . . . . . . . 5044 1 872 . 1 1 82 82 GLU CG C 13 36.019 0.05 . 1 . . . . . . . . 5044 1 873 . 1 1 82 82 GLU N N 15 124.646 0.05 . 1 . . . . . . . . 5044 1 874 . 1 1 83 83 ALA H H 1 8.164 0.05 . 1 . . . . . . . . 5044 1 875 . 1 1 83 83 ALA HA H 1 4.625 0.05 . 1 . . . . . . . . 5044 1 876 . 1 1 83 83 ALA HB1 H 1 1.048 0.05 . 1 . . . . . . . . 5044 1 877 . 1 1 83 83 ALA HB2 H 1 1.048 0.05 . 1 . . . . . . . . 5044 1 878 . 1 1 83 83 ALA HB3 H 1 1.048 0.05 . 1 . . . . . . . . 5044 1 879 . 1 1 83 83 ALA CA C 13 51.861 0.05 . 1 . . . . . . . . 5044 1 880 . 1 1 83 83 ALA CB C 13 22.035 0.05 . 1 . . . . . . . . 5044 1 881 . 1 1 83 83 ALA N N 15 129.58 0.05 . 1 . . . . . . . . 5044 1 882 . 1 1 84 84 GLU H H 1 8.287 0.05 . 1 . . . . . . . . 5044 1 883 . 1 1 84 84 GLU HA H 1 4.67 0.05 . 1 . . . . . . . . 5044 1 884 . 1 1 84 84 GLU HB2 H 1 1.97 0.05 . 2 . . . . . . . . 5044 1 885 . 1 1 84 84 GLU HB3 H 1 2.15 0.05 . 2 . . . . . . . . 5044 1 886 . 1 1 84 84 GLU HG2 H 1 1.846 0.05 . 1 . . . . . . . . 5044 1 887 . 1 1 84 84 GLU HG3 H 1 1.846 0.05 . 1 . . . . . . . . 5044 1 888 . 1 1 84 84 GLU CA C 13 55.78 0.05 . 1 . . . . . . . . 5044 1 889 . 1 1 84 84 GLU CB C 13 31.266 0.05 . 1 . . . . . . . . 5044 1 890 . 1 1 84 84 GLU CG C 13 37.802 0.05 . 1 . . . . . . . . 5044 1 891 . 1 1 84 84 GLU N N 15 119.442 0.05 . 1 . . . . . . . . 5044 1 892 . 1 1 85 85 TYR H H 1 9.73 0.05 . 1 . . . . . . . . 5044 1 893 . 1 1 85 85 TYR HA H 1 5.595 0.05 . 1 . . . . . . . . 5044 1 894 . 1 1 85 85 TYR HB2 H 1 3.016 0.05 . 2 . . . . . . . . 5044 1 895 . 1 1 85 85 TYR HB3 H 1 3.132 0.05 . 2 . . . . . . . . 5044 1 896 . 1 1 85 85 TYR HD1 H 1 6.97 0.05 . 1 . . . . . . . . 5044 1 897 . 1 1 85 85 TYR HD2 H 1 6.97 0.05 . 1 . . . . . . . . 5044 1 898 . 1 1 85 85 TYR HE1 H 1 6.83 0.05 . 1 . . . . . . . . 5044 1 899 . 1 1 85 85 TYR HE2 H 1 6.83 0.05 . 1 . . . . . . . . 5044 1 900 . 1 1 85 85 TYR CA C 13 56.907 0.05 . 1 . . . . . . . . 5044 1 901 . 1 1 85 85 TYR CB C 13 40.627 0.05 . 1 . . . . . . . . 5044 1 902 . 1 1 85 85 TYR N N 15 131.523 0.05 . 1 . . . . . . . . 5044 1 903 . 1 1 86 86 ILE H H 1 8.627 0.05 . 1 . . . . . . . . 5044 1 904 . 1 1 86 86 ILE HA H 1 5.133 0.05 . 1 . . . . . . . . 5044 1 905 . 1 1 86 86 ILE HB H 1 1.721 0.05 . 1 . . . . . . . . 5044 1 906 . 1 1 86 86 ILE HG12 H 1 1.037 0.05 . 2 . . . . . . . . 5044 1 907 . 1 1 86 86 ILE HG13 H 1 1.338 0.05 . 2 . . . . . . . . 5044 1 908 . 1 1 86 86 ILE HG21 H 1 0.612 0.05 . 1 . . . . . . . . 5044 1 909 . 1 1 86 86 ILE HG22 H 1 0.612 0.05 . 1 . . . . . . . . 5044 1 910 . 1 1 86 86 ILE HG23 H 1 0.612 0.05 . 1 . . . . . . . . 5044 1 911 . 1 1 86 86 ILE HD11 H 1 0.668 0.05 . 1 . . . . . . . . 5044 1 912 . 1 1 86 86 ILE HD12 H 1 0.668 0.05 . 1 . . . . . . . . 5044 1 913 . 1 1 86 86 ILE HD13 H 1 0.668 0.05 . 1 . . . . . . . . 5044 1 914 . 1 1 86 86 ILE CA C 13 59.437 0.05 . 1 . . . . . . . . 5044 1 915 . 1 1 86 86 ILE CB C 13 40.352 0.05 . 1 . . . . . . . . 5044 1 916 . 1 1 86 86 ILE CG1 C 13 28.4 0.05 . 1 . . . . . . . . 5044 1 917 . 1 1 86 86 ILE CG2 C 13 17.857 0.05 . 1 . . . . . . . . 5044 1 918 . 1 1 86 86 ILE CD1 C 13 13.661 0.05 . 1 . . . . . . . . 5044 1 919 . 1 1 86 86 ILE N N 15 123.404 0.05 . 1 . . . . . . . . 5044 1 920 . 1 1 87 87 CYS H H 1 8.44 0.05 . 1 . . . . . . . . 5044 1 921 . 1 1 87 87 CYS HA H 1 4.33 0.05 . 1 . . . . . . . . 5044 1 922 . 1 1 87 87 CYS HB2 H 1 2.33 0.05 . 1 . . . . . . . . 5044 1 923 . 1 1 87 87 CYS HB3 H 1 0.524 0.05 . 1 . . . . . . . . 5044 1 924 . 1 1 87 87 CYS CA C 13 51.979 0.05 . 1 . . . . . . . . 5044 1 925 . 1 1 87 87 CYS CB C 13 42.769 0.05 . 1 . . . . . . . . 5044 1 926 . 1 1 87 87 CYS N N 15 123.584 0.05 . 1 . . . . . . . . 5044 1 927 . 1 1 88 88 ILE H H 1 9.005 0.05 . 1 . . . . . . . . 5044 1 928 . 1 1 88 88 ILE HA H 1 4.033 0.05 . 1 . . . . . . . . 5044 1 929 . 1 1 88 88 ILE HB H 1 1.593 0.05 . 1 . . . . . . . . 5044 1 930 . 1 1 88 88 ILE HG12 H 1 0.709 0.05 . 1 . . . . . . . . 5044 1 931 . 1 1 88 88 ILE HG13 H 1 1.217 0.05 . 1 . . . . . . . . 5044 1 932 . 1 1 88 88 ILE HG21 H 1 0.627 0.05 . 1 . . . . . . . . 5044 1 933 . 1 1 88 88 ILE HG22 H 1 0.627 0.05 . 1 . . . . . . . . 5044 1 934 . 1 1 88 88 ILE HG23 H 1 0.627 0.05 . 1 . . . . . . . . 5044 1 935 . 1 1 88 88 ILE HD11 H 1 0.622 0.05 . 1 . . . . . . . . 5044 1 936 . 1 1 88 88 ILE HD12 H 1 0.622 0.05 . 1 . . . . . . . . 5044 1 937 . 1 1 88 88 ILE HD13 H 1 0.622 0.05 . 1 . . . . . . . . 5044 1 938 . 1 1 88 88 ILE CA C 13 61.099 0.05 . 1 . . . . . . . . 5044 1 939 . 1 1 88 88 ILE CB C 13 39.359 0.05 . 1 . . . . . . . . 5044 1 940 . 1 1 88 88 ILE CG1 C 13 28.364 0.05 . 1 . . . . . . . . 5044 1 941 . 1 1 88 88 ILE CG2 C 13 18.324 0.05 . 1 . . . . . . . . 5044 1 942 . 1 1 88 88 ILE CD1 C 13 14.954 0.05 . 1 . . . . . . . . 5044 1 943 . 1 1 88 88 ILE N N 15 124.538 0.05 . 1 . . . . . . . . 5044 1 944 . 1 1 89 89 ALA H H 1 9.028 0.05 . 1 . . . . . . . . 5044 1 945 . 1 1 89 89 ALA HA H 1 5.251 0.05 . 1 . . . . . . . . 5044 1 946 . 1 1 89 89 ALA HB1 H 1 0.979 0.05 . 1 . . . . . . . . 5044 1 947 . 1 1 89 89 ALA HB2 H 1 0.979 0.05 . 1 . . . . . . . . 5044 1 948 . 1 1 89 89 ALA HB3 H 1 0.979 0.05 . 1 . . . . . . . . 5044 1 949 . 1 1 89 89 ALA CA C 13 49.714 0.05 . 1 . . . . . . . . 5044 1 950 . 1 1 89 89 ALA CB C 13 21.68 0.05 . 1 . . . . . . . . 5044 1 951 . 1 1 89 89 ALA N N 15 131.385 0.05 . 1 . . . . . . . . 5044 1 952 . 1 1 90 90 GLU H H 1 8.65 0.05 . 1 . . . . . . . . 5044 1 953 . 1 1 90 90 GLU HA H 1 5.206 0.05 . 1 . . . . . . . . 5044 1 954 . 1 1 90 90 GLU HB2 H 1 1.854 0.05 . 1 . . . . . . . . 5044 1 955 . 1 1 90 90 GLU HB3 H 1 1.854 0.05 . 1 . . . . . . . . 5044 1 956 . 1 1 90 90 GLU HG2 H 1 2.076 0.05 . 2 . . . . . . . . 5044 1 957 . 1 1 90 90 GLU HG3 H 1 2.173 0.05 . 2 . . . . . . . . 5044 1 958 . 1 1 90 90 GLU CA C 13 54.868 0.05 . 1 . . . . . . . . 5044 1 959 . 1 1 90 90 GLU CB C 13 34.419 0.05 . 1 . . . . . . . . 5044 1 960 . 1 1 90 90 GLU CG C 13 36.451 0.05 . 1 . . . . . . . . 5044 1 961 . 1 1 90 90 GLU N N 15 121.308 0.05 . 1 . . . . . . . . 5044 1 962 . 1 1 91 91 ASN H H 1 9.019 0.05 . 1 . . . . . . . . 5044 1 963 . 1 1 91 91 ASN HA H 1 4.667 0.05 . 1 . . . . . . . . 5044 1 964 . 1 1 91 91 ASN HB2 H 1 2.569 0.05 . 2 . . . . . . . . 5044 1 965 . 1 1 91 91 ASN HB3 H 1 2.958 0.05 . 2 . . . . . . . . 5044 1 966 . 1 1 91 91 ASN HD21 H 1 8.105 0.05 . 1 . . . . . . . . 5044 1 967 . 1 1 91 91 ASN HD22 H 1 6.916 0.05 . 1 . . . . . . . . 5044 1 968 . 1 1 91 91 ASN CA C 13 51.876 0.05 . 1 . . . . . . . . 5044 1 969 . 1 1 91 91 ASN CB C 13 40.793 0.05 . 1 . . . . . . . . 5044 1 970 . 1 1 91 91 ASN N N 15 121.364 0.05 . 1 . . . . . . . . 5044 1 971 . 1 1 91 91 ASN ND2 N 15 108.598 0.05 . 1 . . . . . . . . 5044 1 972 . 1 1 92 92 LYS H H 1 8.22 0.05 . 1 . . . . . . . . 5044 1 973 . 1 1 92 92 LYS HA H 1 4.085 0.05 . 1 . . . . . . . . 5044 1 974 . 1 1 92 92 LYS HB2 H 1 1.774 0.05 . 2 . . . . . . . . 5044 1 975 . 1 1 92 92 LYS HB3 H 1 1.697 0.05 . 2 . . . . . . . . 5044 1 976 . 1 1 92 92 LYS HG2 H 1 1.337 0.05 . 1 . . . . . . . . 5044 1 977 . 1 1 92 92 LYS HG3 H 1 1.337 0.05 . 1 . . . . . . . . 5044 1 978 . 1 1 92 92 LYS HD2 H 1 1.638 0.05 . 1 . . . . . . . . 5044 1 979 . 1 1 92 92 LYS HD3 H 1 1.638 0.05 . 1 . . . . . . . . 5044 1 980 . 1 1 92 92 LYS HE2 H 1 2.907 0.05 . 1 . . . . . . . . 5044 1 981 . 1 1 92 92 LYS HE3 H 1 2.907 0.05 . 1 . . . . . . . . 5044 1 982 . 1 1 92 92 LYS CA C 13 58.101 0.05 . 1 . . . . . . . . 5044 1 983 . 1 1 92 92 LYS CB C 13 32.263 0.05 . 1 . . . . . . . . 5044 1 984 . 1 1 92 92 LYS CG C 13 23.827 0.05 . 1 . . . . . . . . 5044 1 985 . 1 1 92 92 LYS CD C 13 29.021 0.05 . 1 . . . . . . . . 5044 1 986 . 1 1 92 92 LYS CE C 13 41.745 0.05 . 1 . . . . . . . . 5044 1 987 . 1 1 92 92 LYS N N 15 115.078 0.05 . 1 . . . . . . . . 5044 1 988 . 1 1 93 93 ALA H H 1 7.883 0.05 . 1 . . . . . . . . 5044 1 989 . 1 1 93 93 ALA HA H 1 4.533 0.05 . 1 . . . . . . . . 5044 1 990 . 1 1 93 93 ALA HB1 H 1 1.232 0.05 . 1 . . . . . . . . 5044 1 991 . 1 1 93 93 ALA HB2 H 1 1.232 0.05 . 1 . . . . . . . . 5044 1 992 . 1 1 93 93 ALA HB3 H 1 1.232 0.05 . 1 . . . . . . . . 5044 1 993 . 1 1 93 93 ALA CA C 13 51.492 0.05 . 1 . . . . . . . . 5044 1 994 . 1 1 93 93 ALA CB C 13 19.868 0.05 . 1 . . . . . . . . 5044 1 995 . 1 1 93 93 ALA N N 15 120.106 0.05 . 1 . . . . . . . . 5044 1 996 . 1 1 94 94 GLY H H 1 7.816 0.05 . 1 . . . . . . . . 5044 1 997 . 1 1 94 94 GLY HA2 H 1 3.96 0.05 . 2 . . . . . . . . 5044 1 998 . 1 1 94 94 GLY HA3 H 1 4.406 0.05 . 2 . . . . . . . . 5044 1 999 . 1 1 94 94 GLY CA C 13 45.989 0.05 . 1 . . . . . . . . 5044 1 1000 . 1 1 94 94 GLY N N 15 107.841 0.05 . 1 . . . . . . . . 5044 1 1001 . 1 1 95 95 GLU H H 1 8.188 0.05 . 1 . . . . . . . . 5044 1 1002 . 1 1 95 95 GLU HA H 1 5.483 0.05 . 1 . . . . . . . . 5044 1 1003 . 1 1 95 95 GLU HB2 H 1 1.886 0.05 . 2 . . . . . . . . 5044 1 1004 . 1 1 95 95 GLU HB3 H 1 1.91 0.05 . 2 . . . . . . . . 5044 1 1005 . 1 1 95 95 GLU HG2 H 1 2.105 0.05 . 1 . . . . . . . . 5044 1 1006 . 1 1 95 95 GLU HG3 H 1 2.105 0.05 . 1 . . . . . . . . 5044 1 1007 . 1 1 95 95 GLU CA C 13 54.214 0.05 . 1 . . . . . . . . 5044 1 1008 . 1 1 95 95 GLU CB C 13 33.086 0.05 . 1 . . . . . . . . 5044 1 1009 . 1 1 95 95 GLU CG C 13 34.682 0.05 . 1 . . . . . . . . 5044 1 1010 . 1 1 95 95 GLU N N 15 117.73 0.05 . 1 . . . . . . . . 5044 1 1011 . 1 1 96 96 GLN H H 1 8.868 0.05 . 1 . . . . . . . . 5044 1 1012 . 1 1 96 96 GLN HA H 1 4.338 0.05 . 1 . . . . . . . . 5044 1 1013 . 1 1 96 96 GLN HB2 H 1 1.71 0.05 . 2 . . . . . . . . 5044 1 1014 . 1 1 96 96 GLN HB3 H 1 1.91 0.05 . 2 . . . . . . . . 5044 1 1015 . 1 1 96 96 GLN HG2 H 1 2.532 0.05 . 2 . . . . . . . . 5044 1 1016 . 1 1 96 96 GLN HG3 H 1 2.686 0.05 . 2 . . . . . . . . 5044 1 1017 . 1 1 96 96 GLN HE21 H 1 7.719 0.05 . 1 . . . . . . . . 5044 1 1018 . 1 1 96 96 GLN HE22 H 1 6.891 0.05 . 1 . . . . . . . . 5044 1 1019 . 1 1 96 96 GLN CA C 13 56.786 0.05 . 1 . . . . . . . . 5044 1 1020 . 1 1 96 96 GLN CB C 13 34.165 0.05 . 1 . . . . . . . . 5044 1 1021 . 1 1 96 96 GLN CG C 13 36.085 0.05 . 1 . . . . . . . . 5044 1 1022 . 1 1 96 96 GLN N N 15 123.997 0.05 . 1 . . . . . . . . 5044 1 1023 . 1 1 96 96 GLN NE2 N 15 112.716 0.05 . 1 . . . . . . . . 5044 1 1024 . 1 1 97 97 ASP H H 1 8.07 0.05 . 1 . . . . . . . . 5044 1 1025 . 1 1 97 97 ASP HA H 1 5.615 0.05 . 1 . . . . . . . . 5044 1 1026 . 1 1 97 97 ASP HB2 H 1 2.344 0.05 . 2 . . . . . . . . 5044 1 1027 . 1 1 97 97 ASP HB3 H 1 2.509 0.05 . 2 . . . . . . . . 5044 1 1028 . 1 1 97 97 ASP CA C 13 51.906 0.05 . 1 . . . . . . . . 5044 1 1029 . 1 1 97 97 ASP CB C 13 44.879 0.05 . 1 . . . . . . . . 5044 1 1030 . 1 1 97 97 ASP N N 15 121.312 0.05 . 1 . . . . . . . . 5044 1 1031 . 1 1 98 98 ALA H H 1 8.28 0.05 . 1 . . . . . . . . 5044 1 1032 . 1 1 98 98 ALA HA H 1 4.715 0.05 . 1 . . . . . . . . 5044 1 1033 . 1 1 98 98 ALA HB1 H 1 1.337 0.05 . 1 . . . . . . . . 5044 1 1034 . 1 1 98 98 ALA HB2 H 1 1.337 0.05 . 1 . . . . . . . . 5044 1 1035 . 1 1 98 98 ALA HB3 H 1 1.337 0.05 . 1 . . . . . . . . 5044 1 1036 . 1 1 98 98 ALA CA C 13 51.763 0.05 . 1 . . . . . . . . 5044 1 1037 . 1 1 98 98 ALA CB C 13 22.536 0.05 . 1 . . . . . . . . 5044 1 1038 . 1 1 98 98 ALA N N 15 120.79 0.05 . 1 . . . . . . . . 5044 1 1039 . 1 1 99 99 THR H H 1 7.744 0.05 . 1 . . . . . . . . 5044 1 1040 . 1 1 99 99 THR HA H 1 5.032 0.05 . 1 . . . . . . . . 5044 1 1041 . 1 1 99 99 THR HB H 1 3.83 0.05 . 1 . . . . . . . . 5044 1 1042 . 1 1 99 99 THR HG21 H 1 0.95 0.05 . 1 . . . . . . . . 5044 1 1043 . 1 1 99 99 THR HG22 H 1 0.95 0.05 . 1 . . . . . . . . 5044 1 1044 . 1 1 99 99 THR HG23 H 1 0.95 0.05 . 1 . . . . . . . . 5044 1 1045 . 1 1 99 99 THR CA C 13 62.058 0.05 . 1 . . . . . . . . 5044 1 1046 . 1 1 99 99 THR CB C 13 70.965 0.05 . 1 . . . . . . . . 5044 1 1047 . 1 1 99 99 THR CG2 C 13 21.866 0.05 . 1 . . . . . . . . 5044 1 1048 . 1 1 99 99 THR N N 15 112.915 0.05 . 1 . . . . . . . . 5044 1 1049 . 1 1 100 100 ILE H H 1 9.84 0.05 . 1 . . . . . . . . 5044 1 1050 . 1 1 100 100 ILE HA H 1 4.739 0.05 . 1 . . . . . . . . 5044 1 1051 . 1 1 100 100 ILE HB H 1 1.838 0.05 . 1 . . . . . . . . 5044 1 1052 . 1 1 100 100 ILE HG12 H 1 1.388 0.05 . 2 . . . . . . . . 5044 1 1053 . 1 1 100 100 ILE HG13 H 1 1.571 0.05 . 2 . . . . . . . . 5044 1 1054 . 1 1 100 100 ILE HG21 H 1 0.898 0.05 . 1 . . . . . . . . 5044 1 1055 . 1 1 100 100 ILE HG22 H 1 0.898 0.05 . 1 . . . . . . . . 5044 1 1056 . 1 1 100 100 ILE HG23 H 1 0.898 0.05 . 1 . . . . . . . . 5044 1 1057 . 1 1 100 100 ILE HD11 H 1 1.233 0.05 . 1 . . . . . . . . 5044 1 1058 . 1 1 100 100 ILE HD12 H 1 1.233 0.05 . 1 . . . . . . . . 5044 1 1059 . 1 1 100 100 ILE HD13 H 1 1.233 0.05 . 1 . . . . . . . . 5044 1 1060 . 1 1 100 100 ILE CA C 13 60.666 0.05 . 1 . . . . . . . . 5044 1 1061 . 1 1 100 100 ILE CB C 13 43.184 0.05 . 1 . . . . . . . . 5044 1 1062 . 1 1 100 100 ILE CG1 C 13 28.667 0.05 . 1 . . . . . . . . 5044 1 1063 . 1 1 100 100 ILE CG2 C 13 17.815 0.05 . 1 . . . . . . . . 5044 1 1064 . 1 1 100 100 ILE CD1 C 13 15.832 0.05 . 1 . . . . . . . . 5044 1 1065 . 1 1 100 100 ILE N N 15 127.389 0.05 . 1 . . . . . . . . 5044 1 1066 . 1 1 101 101 HIS H H 1 8.709 0.05 . 1 . . . . . . . . 5044 1 1067 . 1 1 101 101 HIS HA H 1 5.195 0.05 . 1 . . . . . . . . 5044 1 1068 . 1 1 101 101 HIS HB2 H 1 3.268 0.05 . 1 . . . . . . . . 5044 1 1069 . 1 1 101 101 HIS HB3 H 1 3.268 0.05 . 1 . . . . . . . . 5044 1 1070 . 1 1 101 101 HIS HD2 H 1 7.29 0.05 . 1 . . . . . . . . 5044 1 1071 . 1 1 101 101 HIS HE1 H 1 8.58 0.05 . 1 . . . . . . . . 5044 1 1072 . 1 1 101 101 HIS CA C 13 56.183 0.05 . 1 . . . . . . . . 5044 1 1073 . 1 1 101 101 HIS CB C 13 30.678 0.05 . 1 . . . . . . . . 5044 1 1074 . 1 1 101 101 HIS CD2 C 13 120.10 0.05 . 1 . . . . . . . . 5044 1 1075 . 1 1 101 101 HIS CE1 C 13 136.2 0.05 . 1 . . . . . . . . 5044 1 1076 . 1 1 101 101 HIS N N 15 126.03 0.05 . 1 . . . . . . . . 5044 1 1077 . 1 1 102 102 LEU H H 1 8.207 0.05 . 1 . . . . . . . . 5044 1 1078 . 1 1 102 102 LEU HA H 1 5.126 0.05 . 1 . . . . . . . . 5044 1 1079 . 1 1 102 102 LEU HB2 H 1 1.144 0.05 . 2 . . . . . . . . 5044 1 1080 . 1 1 102 102 LEU HB3 H 1 2.423 0.05 . 2 . . . . . . . . 5044 1 1081 . 1 1 102 102 LEU HG H 1 1.286 0.05 . 1 . . . . . . . . 5044 1 1082 . 1 1 102 102 LEU HD11 H 1 0.695 0.05 . 2 . . . . . . . . 5044 1 1083 . 1 1 102 102 LEU HD12 H 1 0.695 0.05 . 2 . . . . . . . . 5044 1 1084 . 1 1 102 102 LEU HD13 H 1 0.695 0.05 . 2 . . . . . . . . 5044 1 1085 . 1 1 102 102 LEU HD21 H 1 0.684 0.05 . 2 . . . . . . . . 5044 1 1086 . 1 1 102 102 LEU HD22 H 1 0.684 0.05 . 2 . . . . . . . . 5044 1 1087 . 1 1 102 102 LEU HD23 H 1 0.684 0.05 . 2 . . . . . . . . 5044 1 1088 . 1 1 102 102 LEU CA C 13 53.603 0.05 . 1 . . . . . . . . 5044 1 1089 . 1 1 102 102 LEU CB C 13 44.693 0.05 . 1 . . . . . . . . 5044 1 1090 . 1 1 102 102 LEU CG C 13 28.236 0.05 . 1 . . . . . . . . 5044 1 1091 . 1 1 102 102 LEU CD1 C 13 24.064 0.05 . 2 . . . . . . . . 5044 1 1092 . 1 1 102 102 LEU CD2 C 13 26.055 0.05 . 2 . . . . . . . . 5044 1 1093 . 1 1 102 102 LEU N N 15 127.713 0.05 . 1 . . . . . . . . 5044 1 1094 . 1 1 103 103 LYS H H 1 8.858 0.05 . 1 . . . . . . . . 5044 1 1095 . 1 1 103 103 LYS HA H 1 4.516 0.05 . 1 . . . . . . . . 5044 1 1096 . 1 1 103 103 LYS HB2 H 1 1.69 0.05 . 2 . . . . . . . . 5044 1 1097 . 1 1 103 103 LYS HB3 H 1 1.884 0.05 . 2 . . . . . . . . 5044 1 1098 . 1 1 103 103 LYS HG2 H 1 1.211 0.05 . 2 . . . . . . . . 5044 1 1099 . 1 1 103 103 LYS HG3 H 1 1.312 0.05 . 2 . . . . . . . . 5044 1 1100 . 1 1 103 103 LYS HD2 H 1 1.579 0.05 . 2 . . . . . . . . 5044 1 1101 . 1 1 103 103 LYS HD3 H 1 1.618 0.05 . 2 . . . . . . . . 5044 1 1102 . 1 1 103 103 LYS HE2 H 1 2.844 0.05 . 1 . . . . . . . . 5044 1 1103 . 1 1 103 103 LYS HE3 H 1 2.844 0.05 . 1 . . . . . . . . 5044 1 1104 . 1 1 103 103 LYS CA C 13 54.609 0.05 . 1 . . . . . . . . 5044 1 1105 . 1 1 103 103 LYS CB C 13 33.836 0.05 . 1 . . . . . . . . 5044 1 1106 . 1 1 103 103 LYS CG C 13 24.73 0.05 . 1 . . . . . . . . 5044 1 1107 . 1 1 103 103 LYS CD C 13 28.675 0.05 . 1 . . . . . . . . 5044 1 1108 . 1 1 103 103 LYS CE C 13 42.225 0.05 . 1 . . . . . . . . 5044 1 1109 . 1 1 103 103 LYS N N 15 129.472 0.05 . 1 . . . . . . . . 5044 1 1110 . 1 1 104 104 VAL H H 1 9.003 0.05 . 1 . . . . . . . . 5044 1 1111 . 1 1 104 104 VAL HA H 1 4.686 0.05 . 1 . . . . . . . . 5044 1 1112 . 1 1 104 104 VAL HB H 1 1.823 0.05 . 1 . . . . . . . . 5044 1 1113 . 1 1 104 104 VAL HG11 H 1 0.629 0.05 . 2 . . . . . . . . 5044 1 1114 . 1 1 104 104 VAL HG12 H 1 0.629 0.05 . 2 . . . . . . . . 5044 1 1115 . 1 1 104 104 VAL HG13 H 1 0.629 0.05 . 2 . . . . . . . . 5044 1 1116 . 1 1 104 104 VAL HG21 H 1 0.54 0.05 . 2 . . . . . . . . 5044 1 1117 . 1 1 104 104 VAL HG22 H 1 0.54 0.05 . 2 . . . . . . . . 5044 1 1118 . 1 1 104 104 VAL HG23 H 1 0.54 0.05 . 2 . . . . . . . . 5044 1 1119 . 1 1 104 104 VAL CA C 13 60.437 0.05 . 1 . . . . . . . . 5044 1 1120 . 1 1 104 104 VAL CB C 13 34.311 0.05 . 1 . . . . . . . . 5044 1 1121 . 1 1 104 104 VAL CG1 C 13 20.359 0.05 . 2 . . . . . . . . 5044 1 1122 . 1 1 104 104 VAL CG2 C 13 21.823 0.05 . 2 . . . . . . . . 5044 1 1123 . 1 1 104 104 VAL N N 15 123.376 0.05 . 1 . . . . . . . . 5044 1 1124 . 1 1 105 105 PHE H H 1 8.905 0.05 . 1 . . . . . . . . 5044 1 1125 . 1 1 105 105 PHE HA H 1 4.722 0.05 . 1 . . . . . . . . 5044 1 1126 . 1 1 105 105 PHE HB2 H 1 3.243 0.05 . 1 . . . . . . . . 5044 1 1127 . 1 1 105 105 PHE HB3 H 1 2.988 0.05 . 1 . . . . . . . . 5044 1 1128 . 1 1 105 105 PHE HD1 H 1 7.294 0.05 . 1 . . . . . . . . 5044 1 1129 . 1 1 105 105 PHE HD2 H 1 7.294 0.05 . 1 . . . . . . . . 5044 1 1130 . 1 1 105 105 PHE CA C 13 56.938 0.05 . 1 . . . . . . . . 5044 1 1131 . 1 1 105 105 PHE CB C 13 40.424 0.05 . 1 . . . . . . . . 5044 1 1132 . 1 1 105 105 PHE N N 15 127.439 0.05 . 1 . . . . . . . . 5044 1 1133 . 1 1 106 106 ALA H H 1 8.74 0.05 . 1 . . . . . . . . 5044 1 1134 . 1 1 106 106 ALA HA H 1 4.418 0.05 . 1 . . . . . . . . 5044 1 1135 . 1 1 106 106 ALA HB1 H 1 1.412 0.05 . 1 . . . . . . . . 5044 1 1136 . 1 1 106 106 ALA HB2 H 1 1.412 0.05 . 1 . . . . . . . . 5044 1 1137 . 1 1 106 106 ALA HB3 H 1 1.412 0.05 . 1 . . . . . . . . 5044 1 1138 . 1 1 106 106 ALA CA C 13 52.376 0.05 . 1 . . . . . . . . 5044 1 1139 . 1 1 106 106 ALA CB C 13 20.25 0.05 . 1 . . . . . . . . 5044 1 1140 . 1 1 106 106 ALA N N 15 126.821 0.05 . 1 . . . . . . . . 5044 1 1141 . 1 1 107 107 LYS H H 1 7.881 0.05 . 1 . . . . . . . . 5044 1 1142 . 1 1 107 107 LYS HA H 1 4.06 0.05 . 1 . . . . . . . . 5044 1 1143 . 1 1 107 107 LYS HB2 H 1 1.815 0.05 . 2 . . . . . . . . 5044 1 1144 . 1 1 107 107 LYS HB3 H 1 1.747 0.05 . 2 . . . . . . . . 5044 1 1145 . 1 1 107 107 LYS HG2 H 1 1.407 0.05 . 1 . . . . . . . . 5044 1 1146 . 1 1 107 107 LYS HG3 H 1 1.407 0.05 . 1 . . . . . . . . 5044 1 1147 . 1 1 107 107 LYS HD2 H 1 1.69 0.05 . 1 . . . . . . . . 5044 1 1148 . 1 1 107 107 LYS HD3 H 1 1.69 0.05 . 1 . . . . . . . . 5044 1 1149 . 1 1 107 107 LYS HE2 H 1 3 0.05 . 1 . . . . . . . . 5044 1 1150 . 1 1 107 107 LYS HE3 H 1 3 0.05 . 1 . . . . . . . . 5044 1 1151 . 1 1 107 107 LYS CA C 13 57.817 0.05 . 1 . . . . . . . . 5044 1 1152 . 1 1 107 107 LYS CB C 13 33.642 0.05 . 1 . . . . . . . . 5044 1 1153 . 1 1 107 107 LYS CG C 13 24.637 0.05 . 1 . . . . . . . . 5044 1 1154 . 1 1 107 107 LYS CD C 13 29.419 0.05 . 1 . . . . . . . . 5044 1 1155 . 1 1 107 107 LYS CE C 13 42.45 0.05 . 1 . . . . . . . . 5044 1 1156 . 1 1 107 107 LYS N N 15 124.998 0.05 . 1 . . . . . . . . 5044 1 stop_ save_