data_5117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5117 _Entry.Title ; Structural and Dynamic Differences of Rhodostomin, an RGD-containing Disintegrin, and its D51E mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-08-20 _Entry.Accession_date 2001-08-20 _Entry.Last_release_date . _Entry.Original_release_date . _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 Woei-Jer Chuang . . . 5117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 380 5117 '15N chemical shifts' 68 5117 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 2 . . 2013-05-02 2001-08-20 update BMRB 'update related entry loop' 5117 1 . . 2003-04-09 2001-08-20 original author 'original release' 5117 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19210 'rhodostomin P48A/M52W/P53N mutant' 5117 BMRB 19211 'rhodostomin 48ARGDWN-67NGLYG mutant' 5117 BMRB 19212 'rhodostomin 48ARGDWN-67NPWNG mutant' 5117 PDB 2PJF 'rhodostomin wild type' 5117 PDB 2M75 'rhodostomin P48A/M52W/P53N mutant' 5117 PDB 2M7F 'rhodostomin 48ARGDWN-67NGLYG mutant' 5117 PDB 2M7H 'rhodostomin 48ARGDWN-67NPWNG mutant' 5117 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5117 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11340665 _Citation.Full_citation . _Citation.Title ; Structural and Dynamic Differences of Rhodostomin, an RGD-containing Disintegrin, and its D51E mutant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proteins: Struct., Funct., Genet.' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 4 _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 499 _Citation.Page_last 508 _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 RT Guo . . . 5117 1 2 LJ Chou . . . 5117 1 3 YC Chen . . . 5117 1 4 CY Chen . . . 5117 1 5 K Pari . . . 5117 1 6 CJ Jen . . . 5117 1 7 SJ Lo . . . 5117 1 8 SL Huang . . . 5117 1 9 CY Lee . . . 5117 1 10 TW Chang . . . 5117 1 11 Woei-Jer Chuang . . . 5117 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dynamics 5117 1 expression 5117 1 'Pichia pastoris' 5117 1 rhodostomin 5117 1 structure 5117 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5117 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11340665 _Citation.Full_citation ; Guo RT, Chou LJ, Chen YC, Chen CY, Pari K, Jen CJ, Lo SJ, Huang SL, Lee CY, Chang TW, Chaung WJ. Expression in Pichia pastoris and characterization by circular dichroism and NMR of rhodostomin. Proteins. 2001 Jun 1;43(4):499-508. ; _Citation.Title 'Expression in Pichia pastoris and characterization by circular dichroism and NMR of rhodostomin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 43 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0887-3585 _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 499 _Citation.Page_last 508 _Citation.Year 2001 _Citation.Details ; Rhodostomin (Rho) is a snake venom protein isolated from Calloselasma rhodostoma. Rho is a disintegrin that inhibits platelet aggregation by blocking the binding of fibrinogen to the integrin alpha(IIb)beta3 of platelets. Rho produced in Escherichia coli inhibited platelet aggregation with a K(I) value of 263 nM. Although functional, Rho produced in E. coli is misfolded based on our 2D and 3D NMR studies. In order to correct the folding problem, Rho was expressed in Pichia pastoris. The recombinant Rho expressed in P. pastoris inhibited platelet aggregation with a resulting K(I) value of 70 nM. This is the same potency as that of native Rho. CD analysis showed that the secondary structures of Rho are pH-independent and contain 3.5-7.9% alpha-helix, 48.2-50.5% beta-structures, and 42.3-47% coil. The sequential assignment and structure analysis of Rho were obtained using 2D and 3D 15N-edited NMR spectra. These results provide the first direct evidence that highly disulfide-bonded disintegrin can be expressed in P. pastoris with the correct fold. This evidence may serve as the basis for exploring the structure and function relationships as well as the dynamics of disintegrin and its variants. ; 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 'R T' Guo R. T. . 5117 2 2 'L J' Chou L. J. . 5117 2 3 'Y C' Chen Y. C. . 5117 2 4 'C Y' Chen C. Y. . 5117 2 5 K Pari K. . . 5117 2 6 'C J' Jen C. J. . 5117 2 7 'S J' Lo S. J. . 5117 2 8 'S L' Huang S. L. . 5117 2 9 'C Y' Lee C. Y. . 5117 2 10 'T W' Chang T. W. . 5117 2 11 'W J' Chaung W. J. . 5117 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Rho _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Rho _Assembly.Entry_ID 5117 _Assembly.ID 1 _Assembly.Name Rhodostomin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 5117 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 Rhodostomin 1 $Rho . . yes native . . . . . 5117 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 27 27 SG . . 4 CYS SG . . 19 CYS SG 5117 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 22 22 SG . . 6 CYS SG . . 14 CYS SG 5117 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 44 44 SG . . 13 CYS SG . . 36 CYS SG 5117 1 4 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 41 41 SG . . 27 CYS SG . . 33 CYS SG 5117 1 5 disulfide single . 1 . 1 CYS 40 40 SG . 1 . 1 CYS 65 65 SG . . 32 CYS SG . . 57 CYS SG 5117 1 6 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 72 72 SG . . 45 CYS SG . . 64 CYS SG 5117 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PID g605649 . . . . . 'Additional 8 residues EFHHHHHH at N-terminus' 5117 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Rhodostomin system 5117 1 Rho abbreviation 5117 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'integrin antagonist' 5117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rho _Entity.Sf_category entity _Entity.Sf_framecode Rho _Entity.Entry_ID 5117 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rhodostomin _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 ; EFHHHHHHGKECDCSSPENP CCDAATCKLRPGAQCGEGLC CEQCKFSRAGKICRIPRGDM PDDRCTGQSADCPRYH ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8417 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 BMRB 17963 . Rhodostomin_G50L_mutant . . . . . 89.47 68 98.53 98.53 1.90e-38 . . . . 5117 1 2 no BMRB 2856 . kistrin . . . . . 89.47 68 100.00 100.00 1.60e-39 . . . . 5117 1 3 no BMRB 7399 . Rhodostoxin-disintegrin_rhodostomin . . . . . 89.47 68 98.53 100.00 4.58e-39 . . . . 5117 1 4 no BMRB 7400 . Rhodostoxin-disintegrin_rhodostomin . . . . . 89.47 68 98.53 98.53 9.92e-39 . . . . 5117 1 5 no PDB 1N4Y . "Refined Structure Of Kistrin" . . . . . 89.47 68 100.00 100.00 1.60e-39 . . . . 5117 1 6 no PDB 2LJV . "Solution Structure Of Rhodostomin G50l Mutant" . . . . . 89.47 68 98.53 98.53 1.90e-38 . . . . 5117 1 7 no PDB 2PJF . "Solution Structure Of Rhodostomin" . . . . . 89.47 68 100.00 100.00 1.60e-39 . . . . 5117 1 8 no PDB 2PJG . "Solution Structure Of Rhodostomin D51e Mutant" . . . . . 89.47 68 98.53 100.00 4.58e-39 . . . . 5117 1 9 no PDB 2PJI . "Solution Structure Of Rhodostomin P48a Mutant" . . . . . 89.47 68 98.53 98.53 9.92e-39 . . . . 5117 1 10 no PDB 4M4C . "Crystal Structure Of Rhodostomin Argdp Mutant" . . . . . 89.47 68 97.06 97.06 3.07e-37 . . . . 5117 1 11 no GB AAA57568 . "rhodostomin [synthetic construct]" . . . . . 89.47 71 100.00 100.00 1.18e-39 . . . . 5117 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Rhodostomin common 5117 1 Rho abbreviation 5117 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 -7 GLU . 5117 1 2 -6 PHE . 5117 1 3 -5 HIS . 5117 1 4 -4 HIS . 5117 1 5 -3 HIS . 5117 1 6 -2 HIS . 5117 1 7 -1 HIS . 5117 1 8 0 HIS . 5117 1 9 1 GLY . 5117 1 10 2 LYS . 5117 1 11 3 GLU . 5117 1 12 4 CYS . 5117 1 13 5 ASP . 5117 1 14 6 CYS . 5117 1 15 7 SER . 5117 1 16 8 SER . 5117 1 17 9 PRO . 5117 1 18 10 GLU . 5117 1 19 11 ASN . 5117 1 20 12 PRO . 5117 1 21 13 CYS . 5117 1 22 14 CYS . 5117 1 23 15 ASP . 5117 1 24 16 ALA . 5117 1 25 17 ALA . 5117 1 26 18 THR . 5117 1 27 19 CYS . 5117 1 28 20 LYS . 5117 1 29 21 LEU . 5117 1 30 22 ARG . 5117 1 31 23 PRO . 5117 1 32 24 GLY . 5117 1 33 25 ALA . 5117 1 34 26 GLN . 5117 1 35 27 CYS . 5117 1 36 28 GLY . 5117 1 37 29 GLU . 5117 1 38 30 GLY . 5117 1 39 31 LEU . 5117 1 40 32 CYS . 5117 1 41 33 CYS . 5117 1 42 34 GLU . 5117 1 43 35 GLN . 5117 1 44 36 CYS . 5117 1 45 37 LYS . 5117 1 46 38 PHE . 5117 1 47 39 SER . 5117 1 48 40 ARG . 5117 1 49 41 ALA . 5117 1 50 42 GLY . 5117 1 51 43 LYS . 5117 1 52 44 ILE . 5117 1 53 45 CYS . 5117 1 54 46 ARG . 5117 1 55 47 ILE . 5117 1 56 48 PRO . 5117 1 57 49 ARG . 5117 1 58 50 GLY . 5117 1 59 51 ASP . 5117 1 60 52 MET . 5117 1 61 53 PRO . 5117 1 62 54 ASP . 5117 1 63 55 ASP . 5117 1 64 56 ARG . 5117 1 65 57 CYS . 5117 1 66 58 THR . 5117 1 67 59 GLY . 5117 1 68 60 GLN . 5117 1 69 61 SER . 5117 1 70 62 ALA . 5117 1 71 63 ASP . 5117 1 72 64 CYS . 5117 1 73 65 PRO . 5117 1 74 66 ARG . 5117 1 75 67 TYR . 5117 1 76 68 HIS . 5117 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 . GLU 1 1 5117 1 . PHE 2 2 5117 1 . HIS 3 3 5117 1 . HIS 4 4 5117 1 . HIS 5 5 5117 1 . HIS 6 6 5117 1 . HIS 7 7 5117 1 . HIS 8 8 5117 1 . GLY 9 9 5117 1 . LYS 10 10 5117 1 . GLU 11 11 5117 1 . CYS 12 12 5117 1 . ASP 13 13 5117 1 . CYS 14 14 5117 1 . SER 15 15 5117 1 . SER 16 16 5117 1 . PRO 17 17 5117 1 . GLU 18 18 5117 1 . ASN 19 19 5117 1 . PRO 20 20 5117 1 . CYS 21 21 5117 1 . CYS 22 22 5117 1 . ASP 23 23 5117 1 . ALA 24 24 5117 1 . ALA 25 25 5117 1 . THR 26 26 5117 1 . CYS 27 27 5117 1 . LYS 28 28 5117 1 . LEU 29 29 5117 1 . ARG 30 30 5117 1 . PRO 31 31 5117 1 . GLY 32 32 5117 1 . ALA 33 33 5117 1 . GLN 34 34 5117 1 . CYS 35 35 5117 1 . GLY 36 36 5117 1 . GLU 37 37 5117 1 . GLY 38 38 5117 1 . LEU 39 39 5117 1 . CYS 40 40 5117 1 . CYS 41 41 5117 1 . GLU 42 42 5117 1 . GLN 43 43 5117 1 . CYS 44 44 5117 1 . LYS 45 45 5117 1 . PHE 46 46 5117 1 . SER 47 47 5117 1 . ARG 48 48 5117 1 . ALA 49 49 5117 1 . GLY 50 50 5117 1 . LYS 51 51 5117 1 . ILE 52 52 5117 1 . CYS 53 53 5117 1 . ARG 54 54 5117 1 . ILE 55 55 5117 1 . PRO 56 56 5117 1 . ARG 57 57 5117 1 . GLY 58 58 5117 1 . ASP 59 59 5117 1 . MET 60 60 5117 1 . PRO 61 61 5117 1 . ASP 62 62 5117 1 . ASP 63 63 5117 1 . ARG 64 64 5117 1 . CYS 65 65 5117 1 . THR 66 66 5117 1 . GLY 67 67 5117 1 . GLN 68 68 5117 1 . SER 69 69 5117 1 . ALA 70 70 5117 1 . ASP 71 71 5117 1 . CYS 72 72 5117 1 . PRO 73 73 5117 1 . ARG 74 74 5117 1 . TYR 75 75 5117 1 . HIS 76 76 5117 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 5117 _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 $Rho . . . . 'Calloslasma rhodostoma' Snake . . Eukaryota Metazoa Calloslasma rhodostoma . . . . . . . . . . . . . . . . . . . . . 5117 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 5117 _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 $Rho . 'recombinant technology' 'Pichia pastoris' Yeast . . Pichia pastoris X33 . . . . . . . . . . . . . . . . . . . . . . 5117 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5117 _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 Rhodostomin . . . 1 $Rho . . 3.0 . . mM . . . . 5117 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5117 _Sample.ID 2 _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 Rhodostomin '[U-98% 15N]' . . 1 $Rho . . 2.5 . . mM . . . . 5117 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition _Sample_condition_list.Entry_ID 5117 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.01 n/a 5117 1 temperature 300 0.01 K 5117 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 5117 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5117 1 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 5117 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5117 _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 Avance . 600 . . . 5117 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 5117 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 1 4 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 1 5 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 1 6 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 1 7 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5117 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 5117 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5117 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5117 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5117 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5117 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5117 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5117 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5117 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5117 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5117 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_RGD6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode RGD6 _Assigned_chem_shift_list.Entry_ID 5117 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition _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 '2D 1H-1H DQF-COSY' . . . 5117 1 2 '2D 1H-1H TOCSY' . . . 5117 1 3 '2D 1H-1H NOESY' . . . 5117 1 4 '2D 1H-15N HSQC' . . . 5117 1 5 '3D 1H-1H-15N TOCSY' . . . 5117 1 6 '3D 1H-1H-15N NOESY' . . . 5117 1 7 '3D HNHA' . . . 5117 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 9 9 GLY H H 1 8.577 0.01 . 1 . . . . 1 . . . 5117 1 2 . 1 1 9 9 GLY HA2 H 1 4.678 0.01 . 2 . . . . 1 . . . 5117 1 3 . 1 1 9 9 GLY HA3 H 1 4.008 0.01 . 2 . . . . 1 . . . 5117 1 4 . 1 1 9 9 GLY N N 15 114.35 0.1 . 1 . . . . 1 . . . 5117 1 5 . 1 1 10 10 LYS H H 1 8.331 0.01 . 1 . . . . 2 . . . 5117 1 6 . 1 1 10 10 LYS HB2 H 1 1.90 0.01 . 2 . . . . 2 . . . 5117 1 7 . 1 1 10 10 LYS HB3 H 1 1.81 0.01 . 2 . . . . 2 . . . 5117 1 8 . 1 1 10 10 LYS HG2 H 1 1.484 0.01 . 4 . . . . 2 . . . 5117 1 9 . 1 1 10 10 LYS HG3 H 1 1.484 0.01 . 4 . . . . 2 . . . 5117 1 10 . 1 1 10 10 LYS N N 15 125.285 0.1 . 1 . . . . 2 . . . 5117 1 11 . 1 1 11 11 GLU H H 1 8.659 0.01 . 1 . . . . 3 . . . 5117 1 12 . 1 1 11 11 GLU HA H 1 4.322 0.01 . 1 . . . . 3 . . . 5117 1 13 . 1 1 11 11 GLU HB2 H 1 2.051 0.01 . 2 . . . . 3 . . . 5117 1 14 . 1 1 11 11 GLU HB3 H 1 1.970 0.01 . 2 . . . . 3 . . . 5117 1 15 . 1 1 11 11 GLU HG2 H 1 2.281 0.01 . 1 . . . . 3 . . . 5117 1 16 . 1 1 11 11 GLU HG3 H 1 2.281 0.01 . 1 . . . . 3 . . . 5117 1 17 . 1 1 11 11 GLU N N 15 125.356 0.1 . 1 . . . . 3 . . . 5117 1 18 . 1 1 12 12 CYS H H 1 8.116 0.01 . 1 . . . . 4 . . . 5117 1 19 . 1 1 12 12 CYS HA H 1 4.975 0.01 . 1 . . . . 4 . . . 5117 1 20 . 1 1 12 12 CYS HB2 H 1 3.456 0.01 . 2 . . . . 4 . . . 5117 1 21 . 1 1 12 12 CYS HB3 H 1 2.581 0.01 . 2 . . . . 4 . . . 5117 1 22 . 1 1 12 12 CYS N N 15 123.773 0.1 . 1 . . . . 4 . . . 5117 1 23 . 1 1 13 13 ASP H H 1 8.776 0.01 . 1 . . . . 5 . . . 5117 1 24 . 1 1 13 13 ASP HA H 1 4.817 0.01 . 1 . . . . 5 . . . 5117 1 25 . 1 1 13 13 ASP HB2 H 1 2.721 0.01 . 1 . . . . 5 . . . 5117 1 26 . 1 1 13 13 ASP HB3 H 1 2.721 0.01 . 1 . . . . 5 . . . 5117 1 27 . 1 1 13 13 ASP N N 15 123.756 0.1 . 1 . . . . 5 . . . 5117 1 28 . 1 1 14 14 CYS H H 1 6.975 0.01 . 1 . . . . 6 . . . 5117 1 29 . 1 1 14 14 CYS HA H 1 4.931 0.01 . 1 . . . . 6 . . . 5117 1 30 . 1 1 14 14 CYS HB2 H 1 3.218 0.01 . 2 . . . . 6 . . . 5117 1 31 . 1 1 14 14 CYS HB3 H 1 2.987 0.01 . 2 . . . . 6 . . . 5117 1 32 . 1 1 14 14 CYS N N 15 116.724 0.1 . 1 . . . . 6 . . . 5117 1 33 . 1 1 15 15 SER H H 1 9.659 0.01 . 1 . . . . 7 . . . 5117 1 34 . 1 1 15 15 SER HA H 1 4.226 0.01 . 1 . . . . 7 . . . 5117 1 35 . 1 1 15 15 SER HB2 H 1 3.953 0.01 . 2 . . . . 7 . . . 5117 1 36 . 1 1 15 15 SER HB3 H 1 3.858 0.01 . 2 . . . . 7 . . . 5117 1 37 . 1 1 15 15 SER N N 15 123.545 0.1 . 1 . . . . 7 . . . 5117 1 38 . 1 1 16 16 SER H H 1 7.862 0.01 . 1 . . . . 8 . . . 5117 1 39 . 1 1 16 16 SER HA H 1 5.137 0.01 . 1 . . . . 8 . . . 5117 1 40 . 1 1 16 16 SER HB2 H 1 4.005 0.01 . 2 . . . . 8 . . . 5117 1 41 . 1 1 16 16 SER HB3 H 1 3.816 0.01 . 2 . . . . 8 . . . 5117 1 42 . 1 1 16 16 SER N N 15 119.712 0.1 . 1 . . . . 8 . . . 5117 1 43 . 1 1 17 17 PRO HA H 1 4.559 0.01 . 2 . . . . 9 . . . 5117 1 44 . 1 1 17 17 PRO HB2 H 1 2.392 0.01 . 1 . . . . 9 . . . 5117 1 45 . 1 1 17 17 PRO HB3 H 1 2.392 0.01 . 1 . . . . 9 . . . 5117 1 46 . 1 1 17 17 PRO HG2 H 1 2.040 0.01 . 1 . . . . 9 . . . 5117 1 47 . 1 1 17 17 PRO HG3 H 1 2.040 0.01 . 1 . . . . 9 . . . 5117 1 48 . 1 1 17 17 PRO HD2 H 1 3.965 0.01 . 2 . . . . 9 . . . 5117 1 49 . 1 1 17 17 PRO HD3 H 1 3.824 0.01 . 2 . . . . 9 . . . 5117 1 50 . 1 1 18 18 GLU H H 1 8.244 0.01 . 1 . . . . 10 . . . 5117 1 51 . 1 1 18 18 GLU HA H 1 4.294 0.01 . 1 . . . . 10 . . . 5117 1 52 . 1 1 18 18 GLU HB2 H 1 2.201 0.01 . 2 . . . . 10 . . . 5117 1 53 . 1 1 18 18 GLU HB3 H 1 2.031 0.01 . 2 . . . . 10 . . . 5117 1 54 . 1 1 18 18 GLU HG2 H 1 2.261 0.01 . 1 . . . . 10 . . . 5117 1 55 . 1 1 18 18 GLU HG3 H 1 2.261 0.01 . 1 . . . . 10 . . . 5117 1 56 . 1 1 18 18 GLU N N 15 120.855 0.1 . 1 . . . . 10 . . . 5117 1 57 . 1 1 19 19 ASN H H 1 7.260 0.01 . 1 . . . . 11 . . . 5117 1 58 . 1 1 19 19 ASN HA H 1 4.794 0.01 . 1 . . . . 11 . . . 5117 1 59 . 1 1 19 19 ASN HB2 H 1 3.146 0.01 . 2 . . . . 11 . . . 5117 1 60 . 1 1 19 19 ASN HB3 H 1 2.872 0.01 . 2 . . . . 11 . . . 5117 1 61 . 1 1 19 19 ASN HD21 H 1 8.296 0.01 . 2 . . . . 11 . . . 5117 1 62 . 1 1 19 19 ASN HD22 H 1 7.438 0.01 . 2 . . . . 11 . . . 5117 1 63 . 1 1 19 19 ASN N N 15 124.776 0.1 . 1 . . . . 11 . . . 5117 1 64 . 1 1 19 19 ASN ND2 N 15 118.519 0.1 . 1 . . . . 11 . . . 5117 1 65 . 1 1 20 20 PRO HA H 1 4.704 0.01 . 2 . . . . 12 . . . 5117 1 66 . 1 1 20 20 PRO HB2 H 1 2.393 0.01 . 2 . . . . 12 . . . 5117 1 67 . 1 1 20 20 PRO HB3 H 1 1.979 0.01 . 2 . . . . 12 . . . 5117 1 68 . 1 1 20 20 PRO HG2 H 1 2.151 0.01 . 1 . . . . 12 . . . 5117 1 69 . 1 1 20 20 PRO HG3 H 1 2.151 0.01 . 1 . . . . 12 . . . 5117 1 70 . 1 1 20 20 PRO HD2 H 1 4.165 0.01 . 2 . . . . 12 . . . 5117 1 71 . 1 1 20 20 PRO HD3 H 1 3.969 0.01 . 2 . . . . 12 . . . 5117 1 72 . 1 1 21 21 CYS H H 1 8.931 0.01 . 1 . . . . 13 . . . 5117 1 73 . 1 1 21 21 CYS HA H 1 4.648 0.01 . 1 . . . . 13 . . . 5117 1 74 . 1 1 21 21 CYS HB2 H 1 3.222 0.01 . 2 . . . . 13 . . . 5117 1 75 . 1 1 21 21 CYS HB3 H 1 2.578 0.01 . 2 . . . . 13 . . . 5117 1 76 . 1 1 21 21 CYS N N 15 121.945 0.1 . 1 . . . . 13 . . . 5117 1 77 . 1 1 22 22 CYS H H 1 7.543 0.01 . 1 . . . . 14 . . . 5117 1 78 . 1 1 22 22 CYS HA H 1 5.056 0.01 . 1 . . . . 14 . . . 5117 1 79 . 1 1 22 22 CYS HB2 H 1 2.95 0.01 . 2 . . . . 14 . . . 5117 1 80 . 1 1 22 22 CYS HB3 H 1 2.89 0.01 . 2 . . . . 14 . . . 5117 1 81 . 1 1 22 22 CYS N N 15 116.46 0.1 . 1 . . . . 14 . . . 5117 1 82 . 1 1 23 23 ASP H H 1 8.212 0.01 . 1 . . . . 15 . . . 5117 1 83 . 1 1 23 23 ASP HA H 1 4.570 0.01 . 1 . . . . 15 . . . 5117 1 84 . 1 1 23 23 ASP HB2 H 1 3.144 0.01 . 2 . . . . 15 . . . 5117 1 85 . 1 1 23 23 ASP HB3 H 1 2.481 0.01 . 2 . . . . 15 . . . 5117 1 86 . 1 1 23 23 ASP N N 15 125.197 0.1 . 1 . . . . 15 . . . 5117 1 87 . 1 1 24 24 ALA H H 1 8.996 0.01 . 1 . . . . 16 . . . 5117 1 88 . 1 1 24 24 ALA HA H 1 4.148 0.01 . 1 . . . . 16 . . . 5117 1 89 . 1 1 24 24 ALA HB1 H 1 1.546 0.01 . 1 . . . . 16 . . . 5117 1 90 . 1 1 24 24 ALA HB2 H 1 1.546 0.01 . 1 . . . . 16 . . . 5117 1 91 . 1 1 24 24 ALA HB3 H 1 1.546 0.01 . 1 . . . . 16 . . . 5117 1 92 . 1 1 24 24 ALA N N 15 135.341 0.1 . 1 . . . . 16 . . . 5117 1 93 . 1 1 25 25 ALA H H 1 8.669 0.01 . 1 . . . . 17 . . . 5117 1 94 . 1 1 25 25 ALA HA H 1 4.361 0.01 . 1 . . . . 17 . . . 5117 1 95 . 1 1 25 25 ALA HB1 H 1 1.544 0.01 . 1 . . . . 17 . . . 5117 1 96 . 1 1 25 25 ALA HB2 H 1 1.544 0.01 . 1 . . . . 17 . . . 5117 1 97 . 1 1 25 25 ALA HB3 H 1 1.544 0.01 . 1 . . . . 17 . . . 5117 1 98 . 1 1 25 25 ALA N N 15 109.481 0.1 . 1 . . . . 17 . . . 5117 1 99 . 1 1 26 26 THR H H 1 7.743 0.01 . 1 . . . . 18 . . . 5117 1 100 . 1 1 26 26 THR HA H 1 4.445 0.01 . 2 . . . . 18 . . . 5117 1 101 . 1 1 26 26 THR HB H 1 4.34 0.01 . 2 . . . . 18 . . . 5117 1 102 . 1 1 26 26 THR HG21 H 1 1.198 0.01 . 1 . . . . 18 . . . 5117 1 103 . 1 1 26 26 THR HG22 H 1 1.198 0.01 . 1 . . . . 18 . . . 5117 1 104 . 1 1 26 26 THR HG23 H 1 1.198 0.01 . 1 . . . . 18 . . . 5117 1 105 . 1 1 26 26 THR N N 15 109.481 0.1 . 1 . . . . 18 . . . 5117 1 106 . 1 1 27 27 CYS H H 1 8.601 0.01 . 1 . . . . 19 . . . 5117 1 107 . 1 1 27 27 CYS HA H 1 4.642 0.01 . 1 . . . . 19 . . . 5117 1 108 . 1 1 27 27 CYS HB2 H 1 3.543 0.01 . 2 . . . . 19 . . . 5117 1 109 . 1 1 27 27 CYS HB3 H 1 3.323 0.01 . 2 . . . . 19 . . . 5117 1 110 . 1 1 27 27 CYS N N 15 123.176 0.1 . 1 . . . . 19 . . . 5117 1 111 . 1 1 28 28 LYS H H 1 7.964 0.01 . 1 . . . . 20 . . . 5117 1 112 . 1 1 28 28 LYS HA H 1 4.945 0.01 . 1 . . . . 20 . . . 5117 1 113 . 1 1 28 28 LYS HB2 H 1 1.984 0.01 . 2 . . . . 20 . . . 5117 1 114 . 1 1 28 28 LYS HB3 H 1 1.536 0.01 . 2 . . . . 20 . . . 5117 1 115 . 1 1 28 28 LYS HD2 H 1 1.675 0.01 . 1 . . . . 20 . . . 5117 1 116 . 1 1 28 28 LYS HD3 H 1 1.675 0.01 . 1 . . . . 20 . . . 5117 1 117 . 1 1 28 28 LYS N N 15 122.525 0.1 . 1 . . . . 20 . . . 5117 1 118 . 1 1 29 29 LEU H H 1 9.211 0.01 . 1 . . . . 21 . . . 5117 1 119 . 1 1 29 29 LEU HA H 1 4.285 0.01 . 1 . . . . 21 . . . 5117 1 120 . 1 1 29 29 LEU HB2 H 1 1.424 0.01 . 1 . . . . 21 . . . 5117 1 121 . 1 1 29 29 LEU HB3 H 1 1.424 0.01 . 1 . . . . 21 . . . 5117 1 122 . 1 1 29 29 LEU HG H 1 1.681 0.01 . 2 . . . . 21 . . . 5117 1 123 . 1 1 29 29 LEU HD11 H 1 0.632 0.01 . 2 . . . . 21 . . . 5117 1 124 . 1 1 29 29 LEU HD12 H 1 0.632 0.01 . 2 . . . . 21 . . . 5117 1 125 . 1 1 29 29 LEU HD13 H 1 0.632 0.01 . 2 . . . . 21 . . . 5117 1 126 . 1 1 29 29 LEU HD21 H 1 0.519 0.01 . 2 . . . . 21 . . . 5117 1 127 . 1 1 29 29 LEU HD22 H 1 0.519 0.01 . 2 . . . . 21 . . . 5117 1 128 . 1 1 29 29 LEU HD23 H 1 0.519 0.01 . 2 . . . . 21 . . . 5117 1 129 . 1 1 29 29 LEU N N 15 124.582 0.1 . 1 . . . . 21 . . . 5117 1 130 . 1 1 30 30 ARG H H 1 8.490 0.01 . 1 . . . . 22 . . . 5117 1 131 . 1 1 30 30 ARG HA H 1 4.448 0.01 . 1 . . . . 22 . . . 5117 1 132 . 1 1 30 30 ARG HB2 H 1 1.719 0.01 . 2 . . . . 22 . . . 5117 1 133 . 1 1 30 30 ARG HB3 H 1 1.627 0.01 . 2 . . . . 22 . . . 5117 1 134 . 1 1 30 30 ARG HD2 H 1 3.249 0.01 . 2 . . . . 22 . . . 5117 1 135 . 1 1 30 30 ARG HD3 H 1 3.172 0.01 . 2 . . . . 22 . . . 5117 1 136 . 1 1 30 30 ARG HE H 1 6.925 0.01 . 2 . . . . 22 . . . 5117 1 137 . 1 1 30 30 ARG N N 15 126.604 0.1 . 1 . . . . 22 . . . 5117 1 138 . 1 1 30 30 ARG NE N 15 125.132 0.1 . 1 . . . . 22 . . . 5117 1 139 . 1 1 31 31 PRO HA H 1 4.389 0.01 . 2 . . . . 23 . . . 5117 1 140 . 1 1 31 31 PRO HB2 H 1 2.378 0.01 . 2 . . . . 23 . . . 5117 1 141 . 1 1 31 31 PRO HB3 H 1 1.921 0.01 . 2 . . . . 23 . . . 5117 1 142 . 1 1 31 31 PRO HG2 H 1 2.091 0.01 . 1 . . . . 23 . . . 5117 1 143 . 1 1 31 31 PRO HG3 H 1 2.091 0.01 . 1 . . . . 23 . . . 5117 1 144 . 1 1 32 32 GLY H H 1 8.830 0.01 . 1 . . . . 24 . . . 5117 1 145 . 1 1 32 32 GLY HA2 H 1 4.295 0.01 . 2 . . . . 24 . . . 5117 1 146 . 1 1 32 32 GLY HA3 H 1 3.664 0.01 . 2 . . . . 24 . . . 5117 1 147 . 1 1 32 32 GLY N N 15 117.708 0.1 . 1 . . . . 24 . . . 5117 1 148 . 1 1 33 33 ALA H H 1 7.942 0.01 . 1 . . . . 25 . . . 5117 1 149 . 1 1 33 33 ALA HA H 1 4.540 0.01 . 1 . . . . 25 . . . 5117 1 150 . 1 1 33 33 ALA HB1 H 1 1.621 0.01 . 1 . . . . 25 . . . 5117 1 151 . 1 1 33 33 ALA HB2 H 1 1.621 0.01 . 1 . . . . 25 . . . 5117 1 152 . 1 1 33 33 ALA HB3 H 1 1.621 0.01 . 1 . . . . 25 . . . 5117 1 153 . 1 1 33 33 ALA N N 15 127.553 0.1 . 1 . . . . 25 . . . 5117 1 154 . 1 1 34 34 GLN H H 1 8.827 0.01 . 1 . . . . 26 . . . 5117 1 155 . 1 1 34 34 GLN HA H 1 4.113 0.01 . 1 . . . . 26 . . . 5117 1 156 . 1 1 34 34 GLN HB2 H 1 1.236 0.01 . 2 . . . . 26 . . . 5117 1 157 . 1 1 34 34 GLN HB3 H 1 0.574 0.01 . 2 . . . . 26 . . . 5117 1 158 . 1 1 34 34 GLN HG2 H 1 2.168 0.01 . 2 . . . . 26 . . . 5117 1 159 . 1 1 34 34 GLN HG3 H 1 2.056 0.01 . 2 . . . . 26 . . . 5117 1 160 . 1 1 34 34 GLN HE21 H 1 6.988 0.01 . 2 . . . . 26 . . . 5117 1 161 . 1 1 34 34 GLN HE22 H 1 7.717 0.01 . 2 . . . . 26 . . . 5117 1 162 . 1 1 34 34 GLN N N 15 122.086 0.1 . 1 . . . . 26 . . . 5117 1 163 . 1 1 34 34 GLN NE2 N 15 117.676 0.1 . 1 . . . . 26 . . . 5117 1 164 . 1 1 35 35 CYS H H 1 7.805 0.01 . 1 . . . . 27 . . . 5117 1 165 . 1 1 35 35 CYS HA H 1 4.555 0.01 . 1 . . . . 27 . . . 5117 1 166 . 1 1 35 35 CYS HB2 H 1 3.287 0.01 . 2 . . . . 27 . . . 5117 1 167 . 1 1 35 35 CYS HB3 H 1 3.153 0.01 . 2 . . . . 27 . . . 5117 1 168 . 1 1 35 35 CYS N N 15 117.409 0.1 . 1 . . . . 27 . . . 5117 1 169 . 1 1 36 36 GLY H H 1 9.163 0.01 . 1 . . . . 28 . . . 5117 1 170 . 1 1 36 36 GLY HA2 H 1 4.446 0.01 . 1 . . . . 28 . . . 5117 1 171 . 1 1 36 36 GLY HA3 H 1 3.574 0.01 . 1 . . . . 28 . . . 5117 1 172 . 1 1 36 36 GLY N N 15 109.041 0.1 . 1 . . . . 28 . . . 5117 1 173 . 1 1 37 37 GLU H H 1 7.844 0.01 . 1 . . . . 29 . . . 5117 1 174 . 1 1 37 37 GLU HA H 1 4.782 0.01 . 1 . . . . 29 . . . 5117 1 175 . 1 1 37 37 GLU HB2 H 1 2.311 0.01 . 2 . . . . 29 . . . 5117 1 176 . 1 1 37 37 GLU HB3 H 1 1.981 0.01 . 2 . . . . 29 . . . 5117 1 177 . 1 1 37 37 GLU HG2 H 1 2.260 0.01 . 2 . . . . 29 . . . 5117 1 178 . 1 1 37 37 GLU HG3 H 1 2.171 0.01 . 2 . . . . 29 . . . 5117 1 179 . 1 1 37 37 GLU N N 15 122.174 0.1 . 1 . . . . 29 . . . 5117 1 180 . 1 1 38 38 GLY H H 1 8.391 0.01 . 1 . . . . 30 . . . 5117 1 181 . 1 1 38 38 GLY HA2 H 1 4.915 0.01 . 2 . . . . 30 . . . 5117 1 182 . 1 1 38 38 GLY HA3 H 1 3.925 0.01 . 2 . . . . 30 . . . 5117 1 183 . 1 1 38 38 GLY N N 15 112.663 0.1 . 1 . . . . 30 . . . 5117 1 184 . 1 1 39 39 LEU H H 1 8.960 0.01 . 1 . . . . 31 . . . 5117 1 185 . 1 1 39 39 LEU HA H 1 4.354 0.01 . 1 . . . . 31 . . . 5117 1 186 . 1 1 39 39 LEU HB2 H 1 1.829 0.01 . 2 . . . . 31 . . . 5117 1 187 . 1 1 39 39 LEU HB3 H 1 1.741 0.01 . 2 . . . . 31 . . . 5117 1 188 . 1 1 39 39 LEU HG H 1 1.987 0.01 . 2 . . . . 31 . . . 5117 1 189 . 1 1 39 39 LEU HD11 H 1 1.142 0.01 . 1 . . . . 31 . . . 5117 1 190 . 1 1 39 39 LEU HD12 H 1 1.142 0.01 . 1 . . . . 31 . . . 5117 1 191 . 1 1 39 39 LEU HD13 H 1 1.142 0.01 . 1 . . . . 31 . . . 5117 1 192 . 1 1 39 39 LEU HD21 H 1 1.142 0.01 . 1 . . . . 31 . . . 5117 1 193 . 1 1 39 39 LEU HD22 H 1 1.142 0.01 . 1 . . . . 31 . . . 5117 1 194 . 1 1 39 39 LEU HD23 H 1 1.142 0.01 . 1 . . . . 31 . . . 5117 1 195 . 1 1 39 39 LEU N N 15 125.039 0.1 . 1 . . . . 31 . . . 5117 1 196 . 1 1 40 40 CYS H H 1 8.467 0.01 . 1 . . . . 32 . . . 5117 1 197 . 1 1 40 40 CYS HA H 1 5.108 0.01 . 1 . . . . 32 . . . 5117 1 198 . 1 1 40 40 CYS HB2 H 1 3.894 0.01 . 2 . . . . 32 . . . 5117 1 199 . 1 1 40 40 CYS HB3 H 1 2.509 0.01 . 2 . . . . 32 . . . 5117 1 200 . 1 1 40 40 CYS N N 15 119.167 0.1 . 1 . . . . 32 . . . 5117 1 201 . 1 1 41 41 CYS H H 1 7.365 0.01 . 1 . . . . 33 . . . 5117 1 202 . 1 1 41 41 CYS HA H 1 5.291 0.01 . 1 . . . . 33 . . . 5117 1 203 . 1 1 41 41 CYS HB2 H 1 2.994 0.01 . 2 . . . . 33 . . . 5117 1 204 . 1 1 41 41 CYS HB3 H 1 2.560 0.01 . 2 . . . . 33 . . . 5117 1 205 . 1 1 41 41 CYS N N 15 125.303 0.1 . 1 . . . . 33 . . . 5117 1 206 . 1 1 42 42 GLU H H 1 9.742 0.01 . 1 . . . . 34 . . . 5117 1 207 . 1 1 42 42 GLU HA H 1 4.682 0.01 . 1 . . . . 34 . . . 5117 1 208 . 1 1 42 42 GLU HB2 H 1 2.055 0.01 . 2 . . . . 34 . . . 5117 1 209 . 1 1 42 42 GLU HB3 H 1 1.911 0.01 . 2 . . . . 34 . . . 5117 1 210 . 1 1 42 42 GLU HG2 H 1 2.228 0.01 . 1 . . . . 34 . . . 5117 1 211 . 1 1 42 42 GLU HG3 H 1 2.228 0.01 . 1 . . . . 34 . . . 5117 1 212 . 1 1 42 42 GLU N N 15 132.652 0.1 . 1 . . . . 34 . . . 5117 1 213 . 1 1 43 43 GLN H H 1 9.453 0.01 . 1 . . . . 35 . . . 5117 1 214 . 1 1 43 43 GLN HA H 1 3.999 0.01 . 1 . . . . 35 . . . 5117 1 215 . 1 1 43 43 GLN HB2 H 1 2.399 0.01 . 2 . . . . 35 . . . 5117 1 216 . 1 1 43 43 GLN HB3 H 1 2.128 0.01 . 2 . . . . 35 . . . 5117 1 217 . 1 1 43 43 GLN HG2 H 1 2.241 0.01 . 1 . . . . 35 . . . 5117 1 218 . 1 1 43 43 GLN HG3 H 1 2.241 0.01 . 1 . . . . 35 . . . 5117 1 219 . 1 1 43 43 GLN N N 15 129.593 0.1 . 1 . . . . 35 . . . 5117 1 220 . 1 1 43 43 GLN NE2 N 15 116.264 0.1 . 1 . . . . 35 . . . 5117 1 221 . 1 1 44 44 CYS H H 1 8.492 0.01 . 1 . . . . 36 . . . 5117 1 222 . 1 1 44 44 CYS HA H 1 4.801 0.01 . 1 . . . . 36 . . . 5117 1 223 . 1 1 44 44 CYS HB2 H 1 3.763 0.01 . 2 . . . . 36 . . . 5117 1 224 . 1 1 44 44 CYS HB3 H 1 3.372 0.01 . 2 . . . . 36 . . . 5117 1 225 . 1 1 44 44 CYS N N 15 109.569 0.1 . 1 . . . . 36 . . . 5117 1 226 . 1 1 45 45 LYS H H 1 8.024 0.01 . 1 . . . . 37 . . . 5117 1 227 . 1 1 45 45 LYS HA H 1 4.703 0.01 . 1 . . . . 37 . . . 5117 1 228 . 1 1 45 45 LYS HB2 H 1 1.88 0.01 . 2 . . . . 37 . . . 5117 1 229 . 1 1 45 45 LYS HB3 H 1 1.79 0.01 . 2 . . . . 37 . . . 5117 1 230 . 1 1 45 45 LYS HG2 H 1 1.46 0.01 . 2 . . . . 37 . . . 5117 1 231 . 1 1 45 45 LYS HG3 H 1 1.54 0.01 . 2 . . . . 37 . . . 5117 1 232 . 1 1 45 45 LYS HD2 H 1 1.64 0.01 . 1 . . . . 37 . . . 5117 1 233 . 1 1 45 45 LYS HD3 H 1 1.64 0.01 . 1 . . . . 37 . . . 5117 1 234 . 1 1 45 45 LYS HE2 H 1 3.039 0.01 . 1 . . . . 37 . . . 5117 1 235 . 1 1 45 45 LYS HE3 H 1 3.039 0.01 . 1 . . . . 37 . . . 5117 1 236 . 1 1 45 45 LYS N N 15 125.11 0.1 . 1 . . . . 37 . . . 5117 1 237 . 1 1 46 46 PHE H H 1 8.276 0.01 . 1 . . . . 38 . . . 5117 1 238 . 1 1 46 46 PHE HA H 1 5.141 0.01 . 1 . . . . 38 . . . 5117 1 239 . 1 1 46 46 PHE HB2 H 1 3.050 0.01 . 2 . . . . 38 . . . 5117 1 240 . 1 1 46 46 PHE HB3 H 1 2.724 0.01 . 2 . . . . 38 . . . 5117 1 241 . 1 1 46 46 PHE HD1 H 1 7.029 0.01 . 1 . . . . 38 . . . 5117 1 242 . 1 1 46 46 PHE HD2 H 1 7.029 0.01 . 1 . . . . 38 . . . 5117 1 243 . 1 1 46 46 PHE HE1 H 1 7.261 0.01 . 1 . . . . 38 . . . 5117 1 244 . 1 1 46 46 PHE HE2 H 1 7.261 0.01 . 1 . . . . 38 . . . 5117 1 245 . 1 1 46 46 PHE N N 15 123.897 0.1 . 1 . . . . 38 . . . 5117 1 246 . 1 1 47 47 SER H H 1 9.044 0.01 . 1 . . . . 39 . . . 5117 1 247 . 1 1 47 47 SER HA H 1 4.274 0.01 . 1 . . . . 39 . . . 5117 1 248 . 1 1 47 47 SER HB2 H 1 3.932 0.01 . 2 . . . . 39 . . . 5117 1 249 . 1 1 47 47 SER HB3 H 1 3.765 0.01 . 2 . . . . 39 . . . 5117 1 250 . 1 1 47 47 SER N N 15 125.655 0.1 . 1 . . . . 39 . . . 5117 1 251 . 1 1 48 48 ARG H H 1 8.573 0.01 . 1 . . . . 40 . . . 5117 1 252 . 1 1 48 48 ARG HA H 1 4.101 0.01 . 1 . . . . 40 . . . 5117 1 253 . 1 1 48 48 ARG HB2 H 1 1.82 0.01 . 1 . . . . 40 . . . 5117 1 254 . 1 1 48 48 ARG HB3 H 1 1.82 0.01 . 1 . . . . 40 . . . 5117 1 255 . 1 1 48 48 ARG HG2 H 1 1.688 0.01 . 1 . . . . 40 . . . 5117 1 256 . 1 1 48 48 ARG HG3 H 1 1.688 0.01 . 1 . . . . 40 . . . 5117 1 257 . 1 1 48 48 ARG HD2 H 1 3.269 0.01 . 1 . . . . 40 . . . 5117 1 258 . 1 1 48 48 ARG HD3 H 1 3.269 0.01 . 1 . . . . 40 . . . 5117 1 259 . 1 1 48 48 ARG N N 15 125.848 0.1 . 1 . . . . 40 . . . 5117 1 260 . 1 1 49 49 ALA H H 1 8.501 0.01 . 1 . . . . 41 . . . 5117 1 261 . 1 1 49 49 ALA HA H 1 3.724 0.01 . 1 . . . . 41 . . . 5117 1 262 . 1 1 49 49 ALA HB1 H 1 1.298 0.01 . 1 . . . . 41 . . . 5117 1 263 . 1 1 49 49 ALA HB2 H 1 1.298 0.01 . 1 . . . . 41 . . . 5117 1 264 . 1 1 49 49 ALA HB3 H 1 1.298 0.01 . 1 . . . . 41 . . . 5117 1 265 . 1 1 49 49 ALA N N 15 127.729 0.1 . 1 . . . . 41 . . . 5117 1 266 . 1 1 50 50 GLY H H 1 8.619 0.01 . 1 . . . . 42 . . . 5117 1 267 . 1 1 50 50 GLY HA2 H 1 4.486 0.01 . 2 . . . . 42 . . . 5117 1 268 . 1 1 50 50 GLY HA3 H 1 3.587 0.01 . 2 . . . . 42 . . . 5117 1 269 . 1 1 50 50 GLY N N 15 114.579 0.1 . 1 . . . . 42 . . . 5117 1 270 . 1 1 51 51 LYS H H 1 7.535 0.01 . 1 . . . . 43 . . . 5117 1 271 . 1 1 51 51 LYS HA H 1 4.149 0.01 . 1 . . . . 43 . . . 5117 1 272 . 1 1 51 51 LYS HB2 H 1 1.87 0.01 . 1 . . . . 43 . . . 5117 1 273 . 1 1 51 51 LYS HB3 H 1 1.87 0.01 . 1 . . . . 43 . . . 5117 1 274 . 1 1 51 51 LYS HG2 H 1 1.529 0.01 . 2 . . . . 43 . . . 5117 1 275 . 1 1 51 51 LYS HG3 H 1 1.415 0.01 . 2 . . . . 43 . . . 5117 1 276 . 1 1 51 51 LYS HD2 H 1 1.697 0.01 . 1 . . . . 43 . . . 5117 1 277 . 1 1 51 51 LYS HD3 H 1 1.697 0.01 . 1 . . . . 43 . . . 5117 1 278 . 1 1 51 51 LYS HE2 H 1 3.117 0.01 . 1 . . . . 43 . . . 5117 1 279 . 1 1 51 51 LYS HE3 H 1 3.117 0.01 . 1 . . . . 43 . . . 5117 1 280 . 1 1 51 51 LYS N N 15 126.78 0.1 . 1 . . . . 43 . . . 5117 1 281 . 1 1 52 52 ILE H H 1 8.810 0.01 . 1 . . . . 44 . . . 5117 1 282 . 1 1 52 52 ILE HA H 1 4.167 0.01 . 1 . . . . 44 . . . 5117 1 283 . 1 1 52 52 ILE HB H 1 1.816 0.01 . 2 . . . . 44 . . . 5117 1 284 . 1 1 52 52 ILE HG21 H 1 1.093 0.01 . 1 . . . . 44 . . . 5117 1 285 . 1 1 52 52 ILE HG22 H 1 1.093 0.01 . 1 . . . . 44 . . . 5117 1 286 . 1 1 52 52 ILE HG23 H 1 1.093 0.01 . 1 . . . . 44 . . . 5117 1 287 . 1 1 52 52 ILE HD11 H 1 0.998 0.01 . 1 . . . . 44 . . . 5117 1 288 . 1 1 52 52 ILE HD12 H 1 0.998 0.01 . 1 . . . . 44 . . . 5117 1 289 . 1 1 52 52 ILE HD13 H 1 0.998 0.01 . 1 . . . . 44 . . . 5117 1 290 . 1 1 52 52 ILE N N 15 133.179 0.1 . 1 . . . . 44 . . . 5117 1 291 . 1 1 53 53 CYS H H 1 9.355 0.01 . 1 . . . . 45 . . . 5117 1 292 . 1 1 53 53 CYS HA H 1 5.160 0.01 . 1 . . . . 45 . . . 5117 1 293 . 1 1 53 53 CYS HB2 H 1 3.216 0.01 . 1 . . . . 45 . . . 5117 1 294 . 1 1 53 53 CYS HB3 H 1 3.216 0.01 . 1 . . . . 45 . . . 5117 1 295 . 1 1 53 53 CYS N N 15 127.5 0.1 . 1 . . . . 45 . . . 5117 1 296 . 1 1 54 54 ARG H H 1 7.675 0.01 . 1 . . . . 46 . . . 5117 1 297 . 1 1 54 54 ARG HA H 1 4.469 0.01 . 1 . . . . 46 . . . 5117 1 298 . 1 1 54 54 ARG HB2 H 1 2.014 0.01 . 1 . . . . 46 . . . 5117 1 299 . 1 1 54 54 ARG HB3 H 1 2.014 0.01 . 1 . . . . 46 . . . 5117 1 300 . 1 1 54 54 ARG HG2 H 1 1.72 0.01 . 2 . . . . 46 . . . 5117 1 301 . 1 1 54 54 ARG HG3 H 1 1.49 0.01 . 2 . . . . 46 . . . 5117 1 302 . 1 1 54 54 ARG HD2 H 1 3.396 0.01 . 1 . . . . 46 . . . 5117 1 303 . 1 1 54 54 ARG HD3 H 1 3.396 0.01 . 1 . . . . 46 . . . 5117 1 304 . 1 1 54 54 ARG N N 15 126.375 0.1 . 1 . . . . 46 . . . 5117 1 305 . 1 1 55 55 ILE H H 1 8.400 0.01 . 1 . . . . 47 . . . 5117 1 306 . 1 1 55 55 ILE HA H 1 4.663 0.01 . 1 . . . . 47 . . . 5117 1 307 . 1 1 55 55 ILE HB H 1 1.897 0.01 . 2 . . . . 47 . . . 5117 1 308 . 1 1 55 55 ILE HG12 H 1 1.190 0.01 . 1 . . . . 47 . . . 5117 1 309 . 1 1 55 55 ILE HG13 H 1 1.190 0.01 . 1 . . . . 47 . . . 5117 1 310 . 1 1 55 55 ILE HG21 H 1 1.031 0.01 . 1 . . . . 47 . . . 5117 1 311 . 1 1 55 55 ILE HG22 H 1 1.031 0.01 . 1 . . . . 47 . . . 5117 1 312 . 1 1 55 55 ILE HG23 H 1 1.031 0.01 . 1 . . . . 47 . . . 5117 1 313 . 1 1 55 55 ILE HD11 H 1 0.930 0.01 . 1 . . . . 47 . . . 5117 1 314 . 1 1 55 55 ILE HD12 H 1 0.930 0.01 . 1 . . . . 47 . . . 5117 1 315 . 1 1 55 55 ILE HD13 H 1 0.930 0.01 . 1 . . . . 47 . . . 5117 1 316 . 1 1 55 55 ILE N N 15 129.698 0.1 . 1 . . . . 47 . . . 5117 1 317 . 1 1 56 56 PRO HA H 1 4.491 0.01 . 1 . . . . 48 . . . 5117 1 318 . 1 1 56 56 PRO HB2 H 1 2.304 0.01 . 1 . . . . 48 . . . 5117 1 319 . 1 1 56 56 PRO HB3 H 1 2.304 0.01 . 1 . . . . 48 . . . 5117 1 320 . 1 1 56 56 PRO HG2 H 1 2.007 0.01 . 1 . . . . 48 . . . 5117 1 321 . 1 1 56 56 PRO HG3 H 1 2.007 0.01 . 1 . . . . 48 . . . 5117 1 322 . 1 1 56 56 PRO HD2 H 1 3.902 0.01 . 1 . . . . 48 . . . 5117 1 323 . 1 1 56 56 PRO HD3 H 1 3.902 0.01 . 1 . . . . 48 . . . 5117 1 324 . 1 1 57 57 ARG H H 1 8.331 0.01 . 1 . . . . 49 . . . 5117 1 325 . 1 1 57 57 ARG HA H 1 4.398 0.01 . 1 . . . . 49 . . . 5117 1 326 . 1 1 57 57 ARG HB2 H 1 1.925 0.01 . 2 . . . . 49 . . . 5117 1 327 . 1 1 57 57 ARG HB3 H 1 1.812 0.01 . 2 . . . . 49 . . . 5117 1 328 . 1 1 57 57 ARG HG2 H 1 1.729 0.01 . 1 . . . . 49 . . . 5117 1 329 . 1 1 57 57 ARG HG3 H 1 1.729 0.01 . 1 . . . . 49 . . . 5117 1 330 . 1 1 57 57 ARG HD2 H 1 3.183 0.01 . 2 . . . . 49 . . . 5117 1 331 . 1 1 57 57 ARG HD3 H 1 3.136 0.01 . 2 . . . . 49 . . . 5117 1 332 . 1 1 57 57 ARG N N 15 122.965 0.1 . 1 . . . . 49 . . . 5117 1 333 . 1 1 58 58 GLY H H 1 8.426 0.01 . 1 . . . . 50 . . . 5117 1 334 . 1 1 58 58 GLY HA2 H 1 3.958 0.01 . 2 . . . . 50 . . . 5117 1 335 . 1 1 58 58 GLY HA3 H 1 3.915 0.01 . 2 . . . . 50 . . . 5117 1 336 . 1 1 58 58 GLY N N 15 114.157 0.1 . 1 . . . . 50 . . . 5117 1 337 . 1 1 59 59 ASP H H 1 8.610 0.01 . 1 . . . . 51 . . . 5117 1 338 . 1 1 59 59 ASP HA H 1 4.659 0.01 . 1 . . . . 51 . . . 5117 1 339 . 1 1 59 59 ASP HB2 H 1 2.791 0.01 . 2 . . . . 51 . . . 5117 1 340 . 1 1 59 59 ASP HB3 H 1 2.741 0.01 . 2 . . . . 51 . . . 5117 1 341 . 1 1 59 59 ASP N N 15 124.951 0.1 . 1 . . . . 51 . . . 5117 1 342 . 1 1 60 60 MET H H 1 7.745 0.01 . 1 . . . . 52 . . . 5117 1 343 . 1 1 60 60 MET HA H 1 4.839 0.01 . 1 . . . . 52 . . . 5117 1 344 . 1 1 60 60 MET HB2 H 1 2.08 0.01 . 2 . . . . 52 . . . 5117 1 345 . 1 1 60 60 MET HB3 H 1 2.01 0.01 . 2 . . . . 52 . . . 5117 1 346 . 1 1 60 60 MET HG2 H 1 2.693 0.01 . 2 . . . . 52 . . . 5117 1 347 . 1 1 60 60 MET HG3 H 1 2.574 0.01 . 2 . . . . 52 . . . 5117 1 348 . 1 1 60 60 MET N N 15 124.354 0.1 . 1 . . . . 52 . . . 5117 1 349 . 1 1 61 61 PRO HA H 1 4.485 0.01 . 1 . . . . 53 . . . 5117 1 350 . 1 1 61 61 PRO HB2 H 1 2.249 0.01 . 1 . . . . 53 . . . 5117 1 351 . 1 1 61 61 PRO HB3 H 1 2.249 0.01 . 1 . . . . 53 . . . 5117 1 352 . 1 1 61 61 PRO HG2 H 1 1.894 0.01 . 1 . . . . 53 . . . 5117 1 353 . 1 1 61 61 PRO HG3 H 1 1.894 0.01 . 1 . . . . 53 . . . 5117 1 354 . 1 1 61 61 PRO HD2 H 1 3.797 0.01 . 2 . . . . 53 . . . 5117 1 355 . 1 1 61 61 PRO HD3 H 1 3.472 0.01 . 2 . . . . 53 . . . 5117 1 356 . 1 1 62 62 ASP H H 1 8.114 0.01 . 1 . . . . 54 . . . 5117 1 357 . 1 1 62 62 ASP HA H 1 4.577 0.01 . 1 . . . . 54 . . . 5117 1 358 . 1 1 62 62 ASP HB2 H 1 2.764 0.01 . 2 . . . . 54 . . . 5117 1 359 . 1 1 62 62 ASP HB3 H 1 2.54 0.01 . 2 . . . . 54 . . . 5117 1 360 . 1 1 62 62 ASP N N 15 122.385 0.1 . 1 . . . . 54 . . . 5117 1 361 . 1 1 63 63 ASP H H 1 8.388 0.01 . 1 . . . . 55 . . . 5117 1 362 . 1 1 63 63 ASP HA H 1 5.052 0.01 . 1 . . . . 55 . . . 5117 1 363 . 1 1 63 63 ASP HB2 H 1 2.953 0.01 . 2 . . . . 55 . . . 5117 1 364 . 1 1 63 63 ASP HB3 H 1 2.566 0.01 . 2 . . . . 55 . . . 5117 1 365 . 1 1 63 63 ASP N N 15 124.758 0.1 . 1 . . . . 55 . . . 5117 1 366 . 1 1 64 64 ARG H H 1 8.358 0.01 . 1 . . . . 56 . . . 5117 1 367 . 1 1 64 64 ARG HA H 1 5.332 0.01 . 1 . . . . 56 . . . 5117 1 368 . 1 1 64 64 ARG HB2 H 1 1.557 0.01 . 1 . . . . 56 . . . 5117 1 369 . 1 1 64 64 ARG HB3 H 1 1.557 0.01 . 1 . . . . 56 . . . 5117 1 370 . 1 1 64 64 ARG HG2 H 1 1.408 0.01 . 1 . . . . 56 . . . 5117 1 371 . 1 1 64 64 ARG HG3 H 1 1.408 0.01 . 1 . . . . 56 . . . 5117 1 372 . 1 1 64 64 ARG HD2 H 1 3.221 0.01 . 2 . . . . 56 . . . 5117 1 373 . 1 1 64 64 ARG HD3 H 1 3.117 0.01 . 2 . . . . 56 . . . 5117 1 374 . 1 1 64 64 ARG N N 15 123.703 0.1 . 1 . . . . 56 . . . 5117 1 375 . 1 1 64 64 ARG NE N 15 126.435 0.1 . 1 . . . . 56 . . . 5117 1 376 . 1 1 65 65 CYS H H 1 9.377 0.01 . 1 . . . . 57 . . . 5117 1 377 . 1 1 65 65 CYS HA H 1 4.862 0.01 . 1 . . . . 57 . . . 5117 1 378 . 1 1 65 65 CYS HB2 H 1 3.891 0.01 . 2 . . . . 57 . . . 5117 1 379 . 1 1 65 65 CYS HB3 H 1 2.730 0.01 . 2 . . . . 57 . . . 5117 1 380 . 1 1 65 65 CYS N N 15 123.897 0.1 . 1 . . . . 57 . . . 5117 1 381 . 1 1 66 66 THR H H 1 10.180 0.01 . 1 . . . . 58 . . . 5117 1 382 . 1 1 66 66 THR HA H 1 4.442 0.01 . 2 . . . . 58 . . . 5117 1 383 . 1 1 66 66 THR HB H 1 4.510 0.01 . 2 . . . . 58 . . . 5117 1 384 . 1 1 66 66 THR HG21 H 1 1.415 0.01 . 1 . . . . 58 . . . 5117 1 385 . 1 1 66 66 THR HG22 H 1 1.415 0.01 . 1 . . . . 58 . . . 5117 1 386 . 1 1 66 66 THR HG23 H 1 1.415 0.01 . 1 . . . . 58 . . . 5117 1 387 . 1 1 66 66 THR N N 15 117.445 0.1 . 1 . . . . 58 . . . 5117 1 388 . 1 1 67 67 GLY H H 1 8.546 0.01 . 1 . . . . 59 . . . 5117 1 389 . 1 1 67 67 GLY HA2 H 1 4.460 0.01 . 1 . . . . 59 . . . 5117 1 390 . 1 1 67 67 GLY HA3 H 1 4.460 0.01 . 1 . . . . 59 . . . 5117 1 391 . 1 1 67 67 GLY N N 15 115.88 0.1 . 1 . . . . 59 . . . 5117 1 392 . 1 1 68 68 GLN H H 1 7.986 0.01 . 1 . . . . 60 . . . 5117 1 393 . 1 1 68 68 GLN HA H 1 4.298 0.01 . 1 . . . . 60 . . . 5117 1 394 . 1 1 68 68 GLN HB2 H 1 2.215 0.01 . 2 . . . . 60 . . . 5117 1 395 . 1 1 68 68 GLN HB3 H 1 1.692 0.01 . 2 . . . . 60 . . . 5117 1 396 . 1 1 68 68 GLN N N 15 119.027 0.1 . 1 . . . . 60 . . . 5117 1 397 . 1 1 68 68 GLN NE2 N 15 115.688 0.1 . 1 . . . . 60 . . . 5117 1 398 . 1 1 69 69 SER H H 1 6.630 0.01 . 1 . . . . 61 . . . 5117 1 399 . 1 1 69 69 SER HA H 1 3.88 0.01 . 2 . . . . 61 . . . 5117 1 400 . 1 1 69 69 SER HB2 H 1 3.88 0.01 . 2 . . . . 61 . . . 5117 1 401 . 1 1 69 69 SER HB3 H 1 3.621 0.01 . 2 . . . . 61 . . . 5117 1 402 . 1 1 69 69 SER N N 15 114.913 0.1 . 1 . . . . 61 . . . 5117 1 403 . 1 1 70 70 ALA H H 1 9.027 0.01 . 1 . . . . 62 . . . 5117 1 404 . 1 1 70 70 ALA HA H 1 4.435 0.01 . 1 . . . . 62 . . . 5117 1 405 . 1 1 70 70 ALA HB1 H 1 1.827 0.01 . 1 . . . . 62 . . . 5117 1 406 . 1 1 70 70 ALA HB2 H 1 1.827 0.01 . 1 . . . . 62 . . . 5117 1 407 . 1 1 70 70 ALA HB3 H 1 1.827 0.01 . 1 . . . . 62 . . . 5117 1 408 . 1 1 70 70 ALA N N 15 129.628 0.1 . 1 . . . . 62 . . . 5117 1 409 . 1 1 71 71 ASP H H 1 8.08 0.01 . 1 . . . . 63 . . . 5117 1 410 . 1 1 71 71 ASP HA H 1 4.895 0.01 . 1 . . . . 63 . . . 5117 1 411 . 1 1 71 71 ASP HB2 H 1 2.671 0.01 . 2 . . . . 63 . . . 5117 1 412 . 1 1 71 71 ASP HB3 H 1 2.543 0.01 . 2 . . . . 63 . . . 5117 1 413 . 1 1 71 71 ASP N N 15 121.506 0.1 . 1 . . . . 63 . . . 5117 1 414 . 1 1 72 72 CYS H H 1 8.924 0.01 . 1 . . . . 64 . . . 5117 1 415 . 1 1 72 72 CYS HA H 1 5.403 0.01 . 1 . . . . 64 . . . 5117 1 416 . 1 1 72 72 CYS HB2 H 1 3.103 0.01 . 2 . . . . 64 . . . 5117 1 417 . 1 1 72 72 CYS HB3 H 1 2.802 0.01 . 2 . . . . 64 . . . 5117 1 418 . 1 1 72 72 CYS N N 15 125.936 0.1 . 1 . . . . 64 . . . 5117 1 419 . 1 1 73 73 PRO HA H 1 4.375 0.01 . 2 . . . . 65 . . . 5117 1 420 . 1 1 73 73 PRO HB2 H 1 2.216 0.01 . 2 . . . . 65 . . . 5117 1 421 . 1 1 73 73 PRO HB3 H 1 1.802 0.01 . 2 . . . . 65 . . . 5117 1 422 . 1 1 73 73 PRO HG2 H 1 2.130 0.01 . 2 . . . . 65 . . . 5117 1 423 . 1 1 73 73 PRO HG3 H 1 2.014 0.01 . 2 . . . . 65 . . . 5117 1 424 . 1 1 73 73 PRO HD2 H 1 3.994 0.01 . 2 . . . . 65 . . . 5117 1 425 . 1 1 73 73 PRO HD3 H 1 3.733 0.01 . 2 . . . . 65 . . . 5117 1 426 . 1 1 74 74 ARG H H 1 8.203 0.01 . 1 . . . . 66 . . . 5117 1 427 . 1 1 74 74 ARG HA H 1 4.362 0.01 . 1 . . . . 66 . . . 5117 1 428 . 1 1 74 74 ARG HB2 H 1 1.82 0.01 . 2 . . . . 66 . . . 5117 1 429 . 1 1 74 74 ARG HB3 H 1 1.76 0.01 . 2 . . . . 66 . . . 5117 1 430 . 1 1 74 74 ARG HG2 H 1 1.641 0.01 . 1 . . . . 66 . . . 5117 1 431 . 1 1 74 74 ARG HG3 H 1 1.641 0.01 . 1 . . . . 66 . . . 5117 1 432 . 1 1 74 74 ARG HD2 H 1 3.21 0.01 . 1 . . . . 66 . . . 5117 1 433 . 1 1 74 74 ARG HD3 H 1 3.21 0.01 . 1 . . . . 66 . . . 5117 1 434 . 1 1 74 74 ARG N N 15 123.58 0.1 . 1 . . . . 66 . . . 5117 1 435 . 1 1 75 75 TYR H H 1 8.650 0.01 . 1 . . . . 67 . . . 5117 1 436 . 1 1 75 75 TYR HA H 1 4.459 0.01 . 1 . . . . 67 . . . 5117 1 437 . 1 1 75 75 TYR HB2 H 1 3.135 0.01 . 2 . . . . 67 . . . 5117 1 438 . 1 1 75 75 TYR HB3 H 1 3.006 0.01 . 2 . . . . 67 . . . 5117 1 439 . 1 1 75 75 TYR HD1 H 1 7.163 0.01 . 1 . . . . 67 . . . 5117 1 440 . 1 1 75 75 TYR HD2 H 1 7.163 0.01 . 1 . . . . 67 . . . 5117 1 441 . 1 1 75 75 TYR HE1 H 1 6.863 0.01 . 1 . . . . 67 . . . 5117 1 442 . 1 1 75 75 TYR HE2 H 1 6.863 0.01 . 1 . . . . 67 . . . 5117 1 443 . 1 1 75 75 TYR N N 15 128.872 0.1 . 1 . . . . 67 . . . 5117 1 444 . 1 1 76 76 HIS H H 1 7.655 0.01 . 1 . . . . 68 . . . 5117 1 445 . 1 1 76 76 HIS HA H 1 4.365 0.01 . 1 . . . . 68 . . . 5117 1 446 . 1 1 76 76 HIS HB2 H 1 3.229 0.01 . 2 . . . . 68 . . . 5117 1 447 . 1 1 76 76 HIS HB3 H 1 3.09 0.01 . 2 . . . . 68 . . . 5117 1 448 . 1 1 76 76 HIS N N 15 129.258 0.1 . 1 . . . . 68 . . . 5117 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 5117 1 1 8 5117 1 stop_ save_