data_19725 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19725 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments of a Double Y to E Mutant of the Cytoplasmic Tail of Ig-alpha (CD79a) in a Heterodimeric Construct ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-08 _Entry.Accession_date 2014-01-08 _Entry.Last_release_date 2014-02-06 _Entry.Original_release_date 2014-02-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Detlef Bentrop . . . 19725 2 Pavel Salavei . . . 19725 3 Michael Reth . . . 19725 4 Bernd Fakler . . . 19725 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19725 heteronucl_NOEs 1 19725 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 95 19725 '1H chemical shifts' 190 19725 'heteronuclear NOE values' 92 19725 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 . . 2014-02-06 2014-01-08 original author . 19725 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19723 'Ig-alpha Ig-beta construct' 19725 BMRB 19724 'Ig-alpha Ig-beta construct' 19725 EMBL S46706.1 'Entry containing the amino acid sequence of WT full-length Ig-alpha (CD79a)' 19725 stop_ save_ ############### # Citations # ############### save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19725 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A heterodimeric construct mimicking the cytoplasmic region of the B-cell antigen receptor complex-associated protein' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 . 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 Pavel Salavei . . . 19725 1 2 Detlef Bentrop . . . 19725 1 3 Michael Reth . . . 19725 1 4 Bernd Fakler . . . 19725 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19725 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10623552 _Citation.Full_citation . _Citation.Title 'A heterodimeric coiled-coil peptide pair selected in vivo from a designed library-versus-library ensemble' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 295 _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 627 _Citation.Page_last 639 _Citation.Year 2000 _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 Katja Arndt . M. . 19725 2 2 Joelle Pelletier . N. . 19725 2 3 Kristian Mueller . M. . 19725 2 4 Tom Alber . . . 19725 2 5 Stephen Michnick . W. . 19725 2 6 Andreas Plueckthun . . . 19725 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 19725 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11545598 _Citation.Full_citation . _Citation.Title ; Helix-stabilized Fv (hsFv) Antibody Fragments: Substituting the Constant Domains of a Fab Fragment for a Heterodimeric Coiled-coil Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 312 _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 221 _Citation.Page_last 228 _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 Katja Arndt . M. . 19725 3 2 Kristian Mueller . M. . 19725 3 3 Andreas Plueckthun . . . 19725 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19725 _Assembly.ID 1 _Assembly.Name 'Ig-alpha YE variant Ig-beta construct' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 20800 _Assembly.Enzyme_commission_number . _Assembly.Details ; Heterodimeric assembly of the cytoplasmic regions of a Y to E variant of Ig-alpha (CD79a) and WT Ig-beta (CD79b) in which the TM helices of the alpha and beta chain were substituted by a coiled-coil domain (leucine zipper). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'Ig-alpha YE variant Ig-beta construct, subunit 1' 1 $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant A . yes 'partially disordered' no no . . . 19725 1 2 'Ig-alpha YE variant Ig-beta construct, subunit 2' 2 $cytoplasmic_Ig-beta_polypeptide A . no na no no . . . 19725 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant _Entity.Sf_category entity _Entity.Sf_framecode cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant _Entity.Entry_ID 19725 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant _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 ; SGGVAQLRERVKTLRAQNYE LESEVQRLREQVAQLSGGRK RWQNEKLGLDAGDEYEDENL EEGLNLDDCSMEEDISRGLQ GTYQDVGSLNIGDVQLEKP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-3 represent a linker to an affinity tag that was removed by proteolysis. Residues 4-35 are a coiled-coil heterodimerization domain (A2, see citation 3 and 1, respectively). Residues 36-38 represent a linker. Residues 39-99 are a Y to E variant of the cytoplasmic region of human Ig-alpha and contain an immunoreceptor tyrosine-based activation motif (ITAM). Both tyrosines of this motif (Y61 and Y72) were mutated to glutamate. ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; Y61E Y72E ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 yes EMBL S46706.1 . "membrane-bound immunoglobulin associated protein" . . . . . . . . . . . . . . 19725 1 2 no BMRB 19723 . cytoplasmic_Ig-alpha_polypeptide . . . . . 100.00 99 97.98 97.98 2.05e-59 . . . . 19725 1 3 no BMRB 19724 . cytoplasmic_Ig-alpha_polypeptide . . . . . 100.00 99 97.98 97.98 2.05e-59 . . . . 19725 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 . SER . 19725 1 2 . GLY . 19725 1 3 . GLY . 19725 1 4 . VAL . 19725 1 5 . ALA . 19725 1 6 . GLN . 19725 1 7 . LEU . 19725 1 8 . ARG . 19725 1 9 . GLU . 19725 1 10 . ARG . 19725 1 11 . VAL . 19725 1 12 . LYS . 19725 1 13 . THR . 19725 1 14 . LEU . 19725 1 15 . ARG . 19725 1 16 . ALA . 19725 1 17 . GLN . 19725 1 18 . ASN . 19725 1 19 . TYR . 19725 1 20 . GLU . 19725 1 21 . LEU . 19725 1 22 . GLU . 19725 1 23 . SER . 19725 1 24 . GLU . 19725 1 25 . VAL . 19725 1 26 . GLN . 19725 1 27 . ARG . 19725 1 28 . LEU . 19725 1 29 . ARG . 19725 1 30 . GLU . 19725 1 31 . GLN . 19725 1 32 . VAL . 19725 1 33 . ALA . 19725 1 34 . GLN . 19725 1 35 . LEU . 19725 1 36 . SER . 19725 1 37 . GLY . 19725 1 38 . GLY . 19725 1 39 . ARG . 19725 1 40 . LYS . 19725 1 41 . ARG . 19725 1 42 . TRP . 19725 1 43 . GLN . 19725 1 44 . ASN . 19725 1 45 . GLU . 19725 1 46 . LYS . 19725 1 47 . LEU . 19725 1 48 . GLY . 19725 1 49 . LEU . 19725 1 50 . ASP . 19725 1 51 . ALA . 19725 1 52 . GLY . 19725 1 53 . ASP . 19725 1 54 . GLU . 19725 1 55 . TYR . 19725 1 56 . GLU . 19725 1 57 . ASP . 19725 1 58 . GLU . 19725 1 59 . ASN . 19725 1 60 . LEU . 19725 1 61 . GLU . 19725 1 62 . GLU . 19725 1 63 . GLY . 19725 1 64 . LEU . 19725 1 65 . ASN . 19725 1 66 . LEU . 19725 1 67 . ASP . 19725 1 68 . ASP . 19725 1 69 . CYS . 19725 1 70 . SER . 19725 1 71 . MET . 19725 1 72 . GLU . 19725 1 73 . GLU . 19725 1 74 . ASP . 19725 1 75 . ILE . 19725 1 76 . SER . 19725 1 77 . ARG . 19725 1 78 . GLY . 19725 1 79 . LEU . 19725 1 80 . GLN . 19725 1 81 . GLY . 19725 1 82 . THR . 19725 1 83 . TYR . 19725 1 84 . GLN . 19725 1 85 . ASP . 19725 1 86 . VAL . 19725 1 87 . GLY . 19725 1 88 . SER . 19725 1 89 . LEU . 19725 1 90 . ASN . 19725 1 91 . ILE . 19725 1 92 . GLY . 19725 1 93 . ASP . 19725 1 94 . VAL . 19725 1 95 . GLN . 19725 1 96 . LEU . 19725 1 97 . GLU . 19725 1 98 . LYS . 19725 1 99 . PRO . 19725 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 . SER 1 1 19725 1 . GLY 2 2 19725 1 . GLY 3 3 19725 1 . VAL 4 4 19725 1 . ALA 5 5 19725 1 . GLN 6 6 19725 1 . LEU 7 7 19725 1 . ARG 8 8 19725 1 . GLU 9 9 19725 1 . ARG 10 10 19725 1 . VAL 11 11 19725 1 . LYS 12 12 19725 1 . THR 13 13 19725 1 . LEU 14 14 19725 1 . ARG 15 15 19725 1 . ALA 16 16 19725 1 . GLN 17 17 19725 1 . ASN 18 18 19725 1 . TYR 19 19 19725 1 . GLU 20 20 19725 1 . LEU 21 21 19725 1 . GLU 22 22 19725 1 . SER 23 23 19725 1 . GLU 24 24 19725 1 . VAL 25 25 19725 1 . GLN 26 26 19725 1 . ARG 27 27 19725 1 . LEU 28 28 19725 1 . ARG 29 29 19725 1 . GLU 30 30 19725 1 . GLN 31 31 19725 1 . VAL 32 32 19725 1 . ALA 33 33 19725 1 . GLN 34 34 19725 1 . LEU 35 35 19725 1 . SER 36 36 19725 1 . GLY 37 37 19725 1 . GLY 38 38 19725 1 . ARG 39 39 19725 1 . LYS 40 40 19725 1 . ARG 41 41 19725 1 . TRP 42 42 19725 1 . GLN 43 43 19725 1 . ASN 44 44 19725 1 . GLU 45 45 19725 1 . LYS 46 46 19725 1 . LEU 47 47 19725 1 . GLY 48 48 19725 1 . LEU 49 49 19725 1 . ASP 50 50 19725 1 . ALA 51 51 19725 1 . GLY 52 52 19725 1 . ASP 53 53 19725 1 . GLU 54 54 19725 1 . TYR 55 55 19725 1 . GLU 56 56 19725 1 . ASP 57 57 19725 1 . GLU 58 58 19725 1 . ASN 59 59 19725 1 . LEU 60 60 19725 1 . GLU 61 61 19725 1 . GLU 62 62 19725 1 . GLY 63 63 19725 1 . LEU 64 64 19725 1 . ASN 65 65 19725 1 . LEU 66 66 19725 1 . ASP 67 67 19725 1 . ASP 68 68 19725 1 . CYS 69 69 19725 1 . SER 70 70 19725 1 . MET 71 71 19725 1 . GLU 72 72 19725 1 . GLU 73 73 19725 1 . ASP 74 74 19725 1 . ILE 75 75 19725 1 . SER 76 76 19725 1 . ARG 77 77 19725 1 . GLY 78 78 19725 1 . LEU 79 79 19725 1 . GLN 80 80 19725 1 . GLY 81 81 19725 1 . THR 82 82 19725 1 . TYR 83 83 19725 1 . GLN 84 84 19725 1 . ASP 85 85 19725 1 . VAL 86 86 19725 1 . GLY 87 87 19725 1 . SER 88 88 19725 1 . LEU 89 89 19725 1 . ASN 90 90 19725 1 . ILE 91 91 19725 1 . GLY 92 92 19725 1 . ASP 93 93 19725 1 . VAL 94 94 19725 1 . GLN 95 95 19725 1 . LEU 96 96 19725 1 . GLU 97 97 19725 1 . LYS 98 98 19725 1 . PRO 99 99 19725 1 stop_ save_ save_cytoplasmic_Ig-beta_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode cytoplasmic_Ig-beta_polypeptide _Entity.Entry_ID 19725 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name cytoplasmic_Ig-beta_polypeptide _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 ; SGGVDELQAEVDQLQDENYA LKTKVAQLRKKVEKLSGGDK DDSKAGMEEDHTYEGLDIDQ TATYEDIVTLRTGEVKWSVG EHPGQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-3 represent a linker to an affinity tag that was removed by proteolysis. Residues 4-35 are a coiled-coil heterodimerization domain (B1, see citation 3 and 1, respectively). Residues 36-38 represent a linker. Residues 39-86 are the cytoplasmic region of human Ig-beta and contain an immunoreceptor tyrosine-based activation motif (ITAM). ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 yes EMBL M80461.1 . "human immunoglobulin-associated protein B29" . . . . . . . . . . . . . . 19725 2 2 no BMRB 18884 . CD79b . . . . . 55.81 51 100.00 100.00 2.92e-25 . . . . 19725 2 3 no BMRB 19650 . CD79b_cyt . . . . . 55.81 51 100.00 100.00 2.92e-25 . . . . 19725 2 4 no BMRB 19651 . CD79b_cyt . . . . . 55.81 51 100.00 100.00 2.92e-25 . . . . 19725 2 5 no BMRB 19723 . cytoplasmic_Ig-beta_polypeptide . . . . . 100.00 86 100.00 100.00 9.06e-53 . . . . 19725 2 6 no BMRB 19724 . cytoplasmic_Ig-beta_polypeptide . . . . . 100.00 86 100.00 100.00 9.06e-53 . . . . 19725 2 7 no GB EDM06394 . "CD79B antigen [Rattus norvegicus]" . . . . . 55.81 289 97.92 100.00 3.27e-24 . . . . 19725 2 8 no GB EGV99168 . "B-cell antigen receptor complex-associated protein beta chain [Cricetulus griseus]" . . . . . 55.81 211 97.92 100.00 2.28e-24 . . . . 19725 2 9 no GB ELW67499 . "B-cell antigen receptor complex-associated protein beta chain [Tupaia chinensis]" . . . . . 55.81 231 100.00 100.00 1.61e-24 . . . . 19725 2 10 no REF XP_003501912 . "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Cricetulus griseus]" . . . . . 55.81 228 97.92 100.00 2.72e-24 . . . . 19725 2 11 no REF XP_003913329 . "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Papio anubis]" . . . . . 55.81 230 100.00 100.00 1.24e-24 . . . . 19725 2 12 no REF XP_006041680 . "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Bubalus bubalis]" . . . . . 55.81 458 100.00 100.00 5.32e-25 . . . . 19725 2 13 no REF XP_006041681 . "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X2 [Bubalus bubalis]" . . . . . 55.81 378 100.00 100.00 6.27e-25 . . . . 19725 2 14 no REF XP_006146855 . "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Tupaia chinensis]" . . . . . 55.81 235 100.00 100.00 2.82e-24 . . . . 19725 2 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 . SER . 19725 2 2 . GLY . 19725 2 3 . GLY . 19725 2 4 . VAL . 19725 2 5 . ASP . 19725 2 6 . GLU . 19725 2 7 . LEU . 19725 2 8 . GLN . 19725 2 9 . ALA . 19725 2 10 . GLU . 19725 2 11 . VAL . 19725 2 12 . ASP . 19725 2 13 . GLN . 19725 2 14 . LEU . 19725 2 15 . GLN . 19725 2 16 . ASP . 19725 2 17 . GLU . 19725 2 18 . ASN . 19725 2 19 . TYR . 19725 2 20 . ALA . 19725 2 21 . LEU . 19725 2 22 . LYS . 19725 2 23 . THR . 19725 2 24 . LYS . 19725 2 25 . VAL . 19725 2 26 . ALA . 19725 2 27 . GLN . 19725 2 28 . LEU . 19725 2 29 . ARG . 19725 2 30 . LYS . 19725 2 31 . LYS . 19725 2 32 . VAL . 19725 2 33 . GLU . 19725 2 34 . LYS . 19725 2 35 . LEU . 19725 2 36 . SER . 19725 2 37 . GLY . 19725 2 38 . GLY . 19725 2 39 . ASP . 19725 2 40 . LYS . 19725 2 41 . ASP . 19725 2 42 . ASP . 19725 2 43 . SER . 19725 2 44 . LYS . 19725 2 45 . ALA . 19725 2 46 . GLY . 19725 2 47 . MET . 19725 2 48 . GLU . 19725 2 49 . GLU . 19725 2 50 . ASP . 19725 2 51 . HIS . 19725 2 52 . THR . 19725 2 53 . TYR . 19725 2 54 . GLU . 19725 2 55 . GLY . 19725 2 56 . LEU . 19725 2 57 . ASP . 19725 2 58 . ILE . 19725 2 59 . ASP . 19725 2 60 . GLN . 19725 2 61 . THR . 19725 2 62 . ALA . 19725 2 63 . THR . 19725 2 64 . TYR . 19725 2 65 . GLU . 19725 2 66 . ASP . 19725 2 67 . ILE . 19725 2 68 . VAL . 19725 2 69 . THR . 19725 2 70 . LEU . 19725 2 71 . ARG . 19725 2 72 . THR . 19725 2 73 . GLY . 19725 2 74 . GLU . 19725 2 75 . VAL . 19725 2 76 . LYS . 19725 2 77 . TRP . 19725 2 78 . SER . 19725 2 79 . VAL . 19725 2 80 . GLY . 19725 2 81 . GLU . 19725 2 82 . HIS . 19725 2 83 . PRO . 19725 2 84 . GLY . 19725 2 85 . GLN . 19725 2 86 . GLU . 19725 2 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 . SER 1 1 19725 2 . GLY 2 2 19725 2 . GLY 3 3 19725 2 . VAL 4 4 19725 2 . ASP 5 5 19725 2 . GLU 6 6 19725 2 . LEU 7 7 19725 2 . GLN 8 8 19725 2 . ALA 9 9 19725 2 . GLU 10 10 19725 2 . VAL 11 11 19725 2 . ASP 12 12 19725 2 . GLN 13 13 19725 2 . LEU 14 14 19725 2 . GLN 15 15 19725 2 . ASP 16 16 19725 2 . GLU 17 17 19725 2 . ASN 18 18 19725 2 . TYR 19 19 19725 2 . ALA 20 20 19725 2 . LEU 21 21 19725 2 . LYS 22 22 19725 2 . THR 23 23 19725 2 . LYS 24 24 19725 2 . VAL 25 25 19725 2 . ALA 26 26 19725 2 . GLN 27 27 19725 2 . LEU 28 28 19725 2 . ARG 29 29 19725 2 . LYS 30 30 19725 2 . LYS 31 31 19725 2 . VAL 32 32 19725 2 . GLU 33 33 19725 2 . LYS 34 34 19725 2 . LEU 35 35 19725 2 . SER 36 36 19725 2 . GLY 37 37 19725 2 . GLY 38 38 19725 2 . ASP 39 39 19725 2 . LYS 40 40 19725 2 . ASP 41 41 19725 2 . ASP 42 42 19725 2 . SER 43 43 19725 2 . LYS 44 44 19725 2 . ALA 45 45 19725 2 . GLY 46 46 19725 2 . MET 47 47 19725 2 . GLU 48 48 19725 2 . GLU 49 49 19725 2 . ASP 50 50 19725 2 . HIS 51 51 19725 2 . THR 52 52 19725 2 . TYR 53 53 19725 2 . GLU 54 54 19725 2 . GLY 55 55 19725 2 . LEU 56 56 19725 2 . ASP 57 57 19725 2 . ILE 58 58 19725 2 . ASP 59 59 19725 2 . GLN 60 60 19725 2 . THR 61 61 19725 2 . ALA 62 62 19725 2 . THR 63 63 19725 2 . TYR 64 64 19725 2 . GLU 65 65 19725 2 . ASP 66 66 19725 2 . ILE 67 67 19725 2 . VAL 68 68 19725 2 . THR 69 69 19725 2 . LEU 70 70 19725 2 . ARG 71 71 19725 2 . THR 72 72 19725 2 . GLY 73 73 19725 2 . GLU 74 74 19725 2 . VAL 75 75 19725 2 . LYS 76 76 19725 2 . TRP 77 77 19725 2 . SER 78 78 19725 2 . VAL 79 79 19725 2 . GLY 80 80 19725 2 . GLU 81 81 19725 2 . HIS 82 82 19725 2 . PRO 83 83 19725 2 . GLY 84 84 19725 2 . GLN 85 85 19725 2 . GLU 86 86 19725 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19725 _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 $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19725 1 2 2 $cytoplasmic_Ig-beta_polypeptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19725 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 19725 _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 $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta2 (DE3) pLysS' . . . . . . . . . . . . . . . pET23a . . . . . . 19725 1 2 2 $cytoplasmic_Ig-beta_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta2 (DE3) pLysS' . . . . . . . . . . . . . . . pET23a . . . . . . 19725 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19725 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'cytoplasmic Ig-alpha polypeptide Y to E double mutant' '[U-98% 15N]' . . 1 $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant . . 0.45 . . mM . . . . 19725 1 2 'cytoplasmic Ig-beta polypeptide' 'natural abundance' . . 2 $cytoplasmic_Ig-beta_polypeptide . . 0.45 . . mM . . . . 19725 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19725 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19725 _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 6.8 . pH 19725 1 pressure 1 . atm 19725 1 temperature 298 . K 19725 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19725 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19725 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data acquisition' 19725 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19725 _Software.ID 2 _Software.Name CARA _Software.Version v1.8.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19725 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19725 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19725 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TXI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19725 _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 spectrometer_1 Bruker Avance . 600 'TXI cryoprobe' . . 19725 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 19725 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19725 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19725 1 3 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19725 1 4 '2D 1H-15N heteroNOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19725 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19725 _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 0.00 na indirect 0.251449530 . . . . . . . . . 19725 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19725 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19725 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19725 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 2 '3D 1H-15N NOESY' . . . 19725 1 3 '3D HNHA' . . . 19725 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 19725 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 3 3 GLY H H 1 8.457 0.020 . 1 . . . . 3 GLY H . 19725 1 2 . 1 1 3 3 GLY HA2 H 1 4.067 0.020 . 1 . . . . 3 GLY HA2 . 19725 1 3 . 1 1 3 3 GLY N N 15 108.683 0.3 . 1 . . . . 3 GLY N . 19725 1 4 . 1 1 4 4 VAL H H 1 8.373 0.020 . 1 . . . . 4 VAL H . 19725 1 5 . 1 1 4 4 VAL HA H 1 3.690 0.020 . 1 . . . . 4 VAL HA . 19725 1 6 . 1 1 4 4 VAL N N 15 120.339 0.3 . 1 . . . . 4 VAL N . 19725 1 7 . 1 1 5 5 ALA H H 1 8.502 0.020 . 1 . . . . 5 ALA H . 19725 1 8 . 1 1 5 5 ALA HA H 1 4.057 0.020 . 1 . . . . 5 ALA HA . 19725 1 9 . 1 1 5 5 ALA HB1 H 1 1.443 0.020 . 1 . . . . 5 ALA HB . 19725 1 10 . 1 1 5 5 ALA HB2 H 1 1.443 0.020 . 1 . . . . 5 ALA HB . 19725 1 11 . 1 1 5 5 ALA HB3 H 1 1.443 0.020 . 1 . . . . 5 ALA HB . 19725 1 12 . 1 1 5 5 ALA N N 15 122.401 0.3 . 1 . . . . 5 ALA N . 19725 1 13 . 1 1 6 6 GLN H H 1 7.906 0.020 . 1 . . . . 6 GLN H . 19725 1 14 . 1 1 6 6 GLN HA H 1 4.097 0.020 . 1 . . . . 6 GLN HA . 19725 1 15 . 1 1 6 6 GLN N N 15 117.525 0.3 . 1 . . . . 6 GLN N . 19725 1 16 . 1 1 7 7 LEU H H 1 8.032 0.020 . 1 . . . . 7 LEU H . 19725 1 17 . 1 1 7 7 LEU HA H 1 4.080 0.020 . 1 . . . . 7 LEU HA . 19725 1 18 . 1 1 7 7 LEU N N 15 121.652 0.3 . 1 . . . . 7 LEU N . 19725 1 19 . 1 1 8 8 ARG H H 1 8.583 0.020 . 1 . . . . 8 ARG H . 19725 1 20 . 1 1 8 8 ARG HA H 1 3.877 0.020 . 1 . . . . 8 ARG HA . 19725 1 21 . 1 1 8 8 ARG N N 15 118.195 0.3 . 1 . . . . 8 ARG N . 19725 1 22 . 1 1 9 9 GLU H H 1 7.681 0.020 . 1 . . . . 9 GLU H . 19725 1 23 . 1 1 9 9 GLU HA H 1 4.098 0.020 . 1 . . . . 9 GLU HA . 19725 1 24 . 1 1 9 9 GLU N N 15 119.191 0.3 . 1 . . . . 9 GLU N . 19725 1 25 . 1 1 10 10 ARG H H 1 8.023 0.020 . 1 . . . . 10 ARG H . 19725 1 26 . 1 1 10 10 ARG N N 15 122.138 0.3 . 1 . . . . 10 ARG N . 19725 1 27 . 1 1 11 11 VAL H H 1 8.288 0.020 . 1 . . . . 11 VAL H . 19725 1 28 . 1 1 11 11 VAL HA H 1 3.444 0.020 . 1 . . . . 11 VAL HA . 19725 1 29 . 1 1 11 11 VAL N N 15 118.969 0.3 . 1 . . . . 11 VAL N . 19725 1 30 . 1 1 12 12 LYS H H 1 7.479 0.020 . 1 . . . . 12 LYS H . 19725 1 31 . 1 1 12 12 LYS HA H 1 3.908 0.020 . 1 . . . . 12 LYS HA . 19725 1 32 . 1 1 12 12 LYS N N 15 118.269 0.3 . 1 . . . . 12 LYS N . 19725 1 33 . 1 1 13 13 THR H H 1 8.422 0.020 . 1 . . . . 13 THR H . 19725 1 34 . 1 1 13 13 THR HA H 1 4.272 0.020 . 1 . . . . 13 THR HA . 19725 1 35 . 1 1 13 13 THR N N 15 116.673 0.3 . 1 . . . . 13 THR N . 19725 1 36 . 1 1 14 14 LEU H H 1 8.653 0.020 . 1 . . . . 14 LEU H . 19725 1 37 . 1 1 14 14 LEU HA H 1 4.018 0.020 . 1 . . . . 14 LEU HA . 19725 1 38 . 1 1 14 14 LEU N N 15 123.070 0.3 . 1 . . . . 14 LEU N . 19725 1 39 . 1 1 15 15 ARG H H 1 8.689 0.020 . 1 . . . . 15 ARG H . 19725 1 40 . 1 1 15 15 ARG HA H 1 3.901 0.020 . 1 . . . . 15 ARG HA . 19725 1 41 . 1 1 15 15 ARG N N 15 118.403 0.3 . 1 . . . . 15 ARG N . 19725 1 42 . 1 1 16 16 ALA H H 1 7.588 0.020 . 1 . . . . 16 ALA H . 19725 1 43 . 1 1 16 16 ALA HA H 1 4.265 0.020 . 1 . . . . 16 ALA HA . 19725 1 44 . 1 1 16 16 ALA N N 15 120.955 0.3 . 1 . . . . 16 ALA N . 19725 1 45 . 1 1 17 17 GLN H H 1 8.519 0.020 . 1 . . . . 17 GLN H . 19725 1 46 . 1 1 17 17 GLN HA H 1 4.118 0.020 . 1 . . . . 17 GLN HA . 19725 1 47 . 1 1 17 17 GLN N N 15 119.386 0.3 . 1 . . . . 17 GLN N . 19725 1 48 . 1 1 18 18 ASN H H 1 9.102 0.020 . 1 . . . . 18 ASN H . 19725 1 49 . 1 1 18 18 ASN HA H 1 4.462 0.020 . 1 . . . . 18 ASN HA . 19725 1 50 . 1 1 18 18 ASN N N 15 121.237 0.3 . 1 . . . . 18 ASN N . 19725 1 51 . 1 1 19 19 TYR H H 1 8.027 0.020 . 1 . . . . 19 TYR H . 19725 1 52 . 1 1 19 19 TYR HA H 1 4.403 0.020 . 1 . . . . 19 TYR HA . 19725 1 53 . 1 1 19 19 TYR N N 15 121.387 0.3 . 1 . . . . 19 TYR N . 19725 1 54 . 1 1 20 20 GLU H H 1 7.791 0.020 . 1 . . . . 20 GLU H . 19725 1 55 . 1 1 20 20 GLU HA H 1 4.071 0.020 . 1 . . . . 20 GLU HA . 19725 1 56 . 1 1 20 20 GLU N N 15 120.392 0.3 . 1 . . . . 20 GLU N . 19725 1 57 . 1 1 21 21 LEU H H 1 8.503 0.020 . 1 . . . . 21 LEU H . 19725 1 58 . 1 1 21 21 LEU N N 15 121.855 0.3 . 1 . . . . 21 LEU N . 19725 1 59 . 1 1 22 22 GLU H H 1 8.820 0.020 . 1 . . . . 22 GLU H . 19725 1 60 . 1 1 22 22 GLU HA H 1 3.918 0.020 . 1 . . . . 22 GLU HA . 19725 1 61 . 1 1 22 22 GLU N N 15 120.526 0.3 . 1 . . . . 22 GLU N . 19725 1 62 . 1 1 23 23 SER H H 1 7.846 0.020 . 1 . . . . 23 SER H . 19725 1 63 . 1 1 23 23 SER HA H 1 4.187 0.020 . 1 . . . . 23 SER HA . 19725 1 64 . 1 1 23 23 SER N N 15 115.569 0.3 . 1 . . . . 23 SER N . 19725 1 65 . 1 1 24 24 GLU H H 1 7.924 0.020 . 1 . . . . 24 GLU H . 19725 1 66 . 1 1 24 24 GLU HA H 1 4.214 0.020 . 1 . . . . 24 GLU HA . 19725 1 67 . 1 1 24 24 GLU N N 15 125.552 0.3 . 1 . . . . 24 GLU N . 19725 1 68 . 1 1 25 25 VAL H H 1 8.725 0.020 . 1 . . . . 25 VAL H . 19725 1 69 . 1 1 25 25 VAL HA H 1 3.392 0.020 . 1 . . . . 25 VAL HA . 19725 1 70 . 1 1 25 25 VAL N N 15 120.304 0.3 . 1 . . . . 25 VAL N . 19725 1 71 . 1 1 26 26 GLN H H 1 7.743 0.020 . 1 . . . . 26 GLN H . 19725 1 72 . 1 1 26 26 GLN HA H 1 3.962 0.020 . 1 . . . . 26 GLN HA . 19725 1 73 . 1 1 26 26 GLN N N 15 117.147 0.3 . 1 . . . . 26 GLN N . 19725 1 74 . 1 1 27 27 ARG H H 1 8.003 0.020 . 1 . . . . 27 ARG H . 19725 1 75 . 1 1 27 27 ARG HA H 1 4.101 0.020 . 1 . . . . 27 ARG HA . 19725 1 76 . 1 1 27 27 ARG N N 15 120.085 0.3 . 1 . . . . 27 ARG N . 19725 1 77 . 1 1 28 28 LEU H H 1 8.807 0.020 . 1 . . . . 28 LEU H . 19725 1 78 . 1 1 28 28 LEU HA H 1 4.114 0.020 . 1 . . . . 28 LEU HA . 19725 1 79 . 1 1 28 28 LEU N N 15 121.270 0.3 . 1 . . . . 28 LEU N . 19725 1 80 . 1 1 29 29 ARG H H 1 8.909 0.020 . 1 . . . . 29 ARG H . 19725 1 81 . 1 1 29 29 ARG HA H 1 3.824 0.020 . 1 . . . . 29 ARG HA . 19725 1 82 . 1 1 29 29 ARG N N 15 119.929 0.3 . 1 . . . . 29 ARG N . 19725 1 83 . 1 1 30 30 GLU H H 1 7.877 0.020 . 1 . . . . 30 GLU H . 19725 1 84 . 1 1 30 30 GLU HA H 1 4.125 0.020 . 1 . . . . 30 GLU HA . 19725 1 85 . 1 1 30 30 GLU N N 15 120.400 0.3 . 1 . . . . 30 GLU N . 19725 1 86 . 1 1 31 31 GLN H H 1 7.984 0.020 . 1 . . . . 31 GLN H . 19725 1 87 . 1 1 31 31 GLN HA H 1 4.106 0.020 . 1 . . . . 31 GLN HA . 19725 1 88 . 1 1 31 31 GLN N N 15 121.173 0.3 . 1 . . . . 31 GLN N . 19725 1 89 . 1 1 32 32 VAL H H 1 8.708 0.020 . 1 . . . . 32 VAL H . 19725 1 90 . 1 1 32 32 VAL HA H 1 3.368 0.020 . 1 . . . . 32 VAL HA . 19725 1 91 . 1 1 32 32 VAL N N 15 119.319 0.3 . 1 . . . . 32 VAL N . 19725 1 92 . 1 1 33 33 ALA H H 1 7.948 0.020 . 1 . . . . 33 ALA H . 19725 1 93 . 1 1 33 33 ALA HA H 1 4.072 0.020 . 1 . . . . 33 ALA HA . 19725 1 94 . 1 1 33 33 ALA N N 15 123.051 0.3 . 1 . . . . 33 ALA N . 19725 1 95 . 1 1 34 34 GLN H H 1 8.100 0.020 . 1 . . . . 34 GLN H . 19725 1 96 . 1 1 34 34 GLN HA H 1 4.075 0.020 . 1 . . . . 34 GLN HA . 19725 1 97 . 1 1 34 34 GLN N N 15 118.222 0.3 . 1 . . . . 34 GLN N . 19725 1 98 . 1 1 35 35 LEU H H 1 8.297 0.020 . 1 . . . . 35 LEU H . 19725 1 99 . 1 1 35 35 LEU HA H 1 4.242 0.020 . 1 . . . . 35 LEU HA . 19725 1 100 . 1 1 35 35 LEU N N 15 119.075 0.3 . 1 . . . . 35 LEU N . 19725 1 101 . 1 1 36 36 SER H H 1 8.055 0.020 . 1 . . . . 36 SER H . 19725 1 102 . 1 1 36 36 SER HA H 1 4.431 0.020 . 1 . . . . 36 SER HA . 19725 1 103 . 1 1 36 36 SER N N 15 113.710 0.3 . 1 . . . . 36 SER N . 19725 1 104 . 1 1 37 37 GLY H H 1 7.951 0.020 . 1 . . . . 37 GLY H . 19725 1 105 . 1 1 37 37 GLY HA2 H 1 4.043 0.020 . 1 . . . . 37 GLY HA2 . 19725 1 106 . 1 1 37 37 GLY N N 15 109.479 0.3 . 1 . . . . 37 GLY N . 19725 1 107 . 1 1 38 38 GLY H H 1 8.271 0.020 . 1 . . . . 38 GLY H . 19725 1 108 . 1 1 38 38 GLY HA2 H 1 3.961 0.020 . 1 . . . . 38 GLY HA2 . 19725 1 109 . 1 1 38 38 GLY N N 15 108.639 0.3 . 1 . . . . 38 GLY N . 19725 1 110 . 1 1 40 40 LYS H H 1 8.309 0.020 . 1 . . . . 40 LYS H . 19725 1 111 . 1 1 40 40 LYS N N 15 121.909 0.3 . 1 . . . . 40 LYS N . 19725 1 112 . 1 1 41 41 ARG H H 1 8.270 0.020 . 1 . . . . 41 ARG H . 19725 1 113 . 1 1 41 41 ARG HA H 1 4.223 0.020 . 1 . . . . 41 ARG HA . 19725 1 114 . 1 1 41 41 ARG N N 15 121.471 0.3 . 1 . . . . 41 ARG N . 19725 1 115 . 1 1 42 42 TRP H H 1 8.074 0.020 . 1 . . . . 42 TRP H . 19725 1 116 . 1 1 42 42 TRP HA H 1 4.626 0.020 . 1 . . . . 42 TRP HA . 19725 1 117 . 1 1 42 42 TRP N N 15 120.971 0.3 . 1 . . . . 42 TRP N . 19725 1 118 . 1 1 43 43 GLN H H 1 8.179 0.020 . 1 . . . . 43 GLN H . 19725 1 119 . 1 1 43 43 GLN HA H 1 4.142 0.020 . 1 . . . . 43 GLN HA . 19725 1 120 . 1 1 43 43 GLN N N 15 121.095 0.3 . 1 . . . . 43 GLN N . 19725 1 121 . 1 1 44 44 ASN H H 1 8.251 0.020 . 1 . . . . 44 ASN H . 19725 1 122 . 1 1 44 44 ASN HA H 1 4.572 0.020 . 1 . . . . 44 ASN HA . 19725 1 123 . 1 1 44 44 ASN N N 15 118.894 0.3 . 1 . . . . 44 ASN N . 19725 1 124 . 1 1 45 45 GLU H H 1 8.443 0.020 . 1 . . . . 45 GLU H . 19725 1 125 . 1 1 45 45 GLU HA H 1 4.196 0.020 . 1 . . . . 45 GLU HA . 19725 1 126 . 1 1 45 45 GLU N N 15 121.277 0.3 . 1 . . . . 45 GLU N . 19725 1 127 . 1 1 46 46 LYS H H 1 8.233 0.020 . 1 . . . . 46 LYS H . 19725 1 128 . 1 1 46 46 LYS HA H 1 4.244 0.020 . 1 . . . . 46 LYS HA . 19725 1 129 . 1 1 46 46 LYS N N 15 121.069 0.3 . 1 . . . . 46 LYS N . 19725 1 130 . 1 1 47 47 LEU H H 1 8.068 0.020 . 1 . . . . 47 LEU H . 19725 1 131 . 1 1 47 47 LEU HA H 1 4.298 0.020 . 1 . . . . 47 LEU HA . 19725 1 132 . 1 1 47 47 LEU N N 15 121.943 0.3 . 1 . . . . 47 LEU N . 19725 1 133 . 1 1 48 48 GLY H H 1 8.295 0.020 . 1 . . . . 48 GLY H . 19725 1 134 . 1 1 48 48 GLY HA2 H 1 3.911 0.020 . 1 . . . . 48 GLY HA2 . 19725 1 135 . 1 1 48 48 GLY N N 15 109.224 0.3 . 1 . . . . 48 GLY N . 19725 1 136 . 1 1 49 49 LEU H H 1 8.075 0.020 . 1 . . . . 49 LEU H . 19725 1 137 . 1 1 49 49 LEU HA H 1 4.319 0.020 . 1 . . . . 49 LEU HA . 19725 1 138 . 1 1 49 49 LEU N N 15 121.376 0.3 . 1 . . . . 49 LEU N . 19725 1 139 . 1 1 50 50 ASP H H 1 8.417 0.020 . 1 . . . . 50 ASP H . 19725 1 140 . 1 1 50 50 ASP HA H 1 4.571 0.020 . 1 . . . . 50 ASP HA . 19725 1 141 . 1 1 50 50 ASP N N 15 120.791 0.3 . 1 . . . . 50 ASP N . 19725 1 142 . 1 1 51 51 ALA H H 1 8.201 0.020 . 1 . . . . 51 ALA H . 19725 1 143 . 1 1 51 51 ALA HA H 1 4.271 0.020 . 1 . . . . 51 ALA HA . 19725 1 144 . 1 1 51 51 ALA N N 15 124.322 0.3 . 1 . . . . 51 ALA N . 19725 1 145 . 1 1 52 52 GLY H H 1 8.406 0.020 . 1 . . . . 52 GLY H . 19725 1 146 . 1 1 52 52 GLY HA2 H 1 3.937 0.020 . 1 . . . . 52 GLY HA2 . 19725 1 147 . 1 1 52 52 GLY N N 15 108.012 0.3 . 1 . . . . 52 GLY N . 19725 1 148 . 1 1 53 53 ASP H H 1 8.194 0.020 . 1 . . . . 53 ASP H . 19725 1 149 . 1 1 53 53 ASP HA H 1 4.590 0.020 . 1 . . . . 53 ASP HA . 19725 1 150 . 1 1 53 53 ASP N N 15 120.407 0.3 . 1 . . . . 53 ASP N . 19725 1 151 . 1 1 54 54 GLU H H 1 8.419 0.020 . 1 . . . . 54 GLU H . 19725 1 152 . 1 1 54 54 GLU HA H 1 4.198 0.020 . 1 . . . . 54 GLU HA . 19725 1 153 . 1 1 54 54 GLU N N 15 120.592 0.3 . 1 . . . . 54 GLU N . 19725 1 154 . 1 1 55 55 TYR H H 1 8.173 0.020 . 1 . . . . 55 TYR H . 19725 1 155 . 1 1 55 55 TYR HA H 1 4.530 0.020 . 1 . . . . 55 TYR HA . 19725 1 156 . 1 1 55 55 TYR N N 15 120.835 0.3 . 1 . . . . 55 TYR N . 19725 1 157 . 1 1 56 56 GLU H H 1 8.193 0.020 . 1 . . . . 56 GLU H . 19725 1 158 . 1 1 56 56 GLU HA H 1 4.236 0.020 . 1 . . . . 56 GLU HA . 19725 1 159 . 1 1 56 56 GLU N N 15 122.993 0.3 . 1 . . . . 56 GLU N . 19725 1 160 . 1 1 57 57 ASP H H 1 8.308 0.020 . 1 . . . . 57 ASP H . 19725 1 161 . 1 1 57 57 ASP HA H 1 4.525 0.020 . 1 . . . . 57 ASP HA . 19725 1 162 . 1 1 57 57 ASP N N 15 121.842 0.3 . 1 . . . . 57 ASP N . 19725 1 163 . 1 1 58 58 GLU H H 1 8.436 0.020 . 1 . . . . 58 GLU H . 19725 1 164 . 1 1 58 58 GLU HA H 1 4.218 0.020 . 1 . . . . 58 GLU HA . 19725 1 165 . 1 1 58 58 GLU N N 15 121.877 0.3 . 1 . . . . 58 GLU N . 19725 1 166 . 1 1 59 59 ASN H H 1 8.557 0.020 . 1 . . . . 59 ASN H . 19725 1 167 . 1 1 59 59 ASN HA H 1 4.701 0.020 . 1 . . . . 59 ASN HA . 19725 1 168 . 1 1 59 59 ASN N N 15 119.789 0.3 . 1 . . . . 59 ASN N . 19725 1 169 . 1 1 60 60 LEU H H 1 8.220 0.020 . 1 . . . . 60 LEU H . 19725 1 170 . 1 1 60 60 LEU HA H 1 4.286 0.020 . 1 . . . . 60 LEU HA . 19725 1 171 . 1 1 60 60 LEU N N 15 122.988 0.3 . 1 . . . . 60 LEU N . 19725 1 172 . 1 1 61 61 GLU H H 1 8.363 0.020 . 1 . . . . 61 GLU H . 19725 1 173 . 1 1 61 61 GLU HA H 1 4.217 0.020 . 1 . . . . 61 GLU HA . 19725 1 174 . 1 1 61 61 GLU N N 15 121.390 0.3 . 1 . . . . 61 GLU N . 19725 1 175 . 1 1 62 62 GLU H H 1 8.342 0.020 . 1 . . . . 62 GLU H . 19725 1 176 . 1 1 62 62 GLU HA H 1 4.237 0.020 . 1 . . . . 62 GLU HA . 19725 1 177 . 1 1 62 62 GLU N N 15 122.136 0.3 . 1 . . . . 62 GLU N . 19725 1 178 . 1 1 63 63 GLY H H 1 8.444 0.020 . 1 . . . . 63 GLY H . 19725 1 179 . 1 1 63 63 GLY HA2 H 1 3.924 0.020 . 1 . . . . 63 GLY HA2 . 19725 1 180 . 1 1 63 63 GLY N N 15 109.787 0.3 . 1 . . . . 63 GLY N . 19725 1 181 . 1 1 64 64 LEU H H 1 8.001 0.020 . 1 . . . . 64 LEU H . 19725 1 182 . 1 1 64 64 LEU HA H 1 4.316 0.020 . 1 . . . . 64 LEU HA . 19725 1 183 . 1 1 64 64 LEU N N 15 121.251 0.3 . 1 . . . . 64 LEU N . 19725 1 184 . 1 1 65 65 ASN H H 1 8.548 0.020 . 1 . . . . 65 ASN H . 19725 1 185 . 1 1 65 65 ASN HA H 1 4.697 0.020 . 1 . . . . 65 ASN HA . 19725 1 186 . 1 1 65 65 ASN N N 15 119.975 0.3 . 1 . . . . 65 ASN N . 19725 1 187 . 1 1 66 66 LEU H H 1 8.337 0.020 . 1 . . . . 66 LEU H . 19725 1 188 . 1 1 66 66 LEU HA H 1 4.327 0.020 . 1 . . . . 66 LEU HA . 19725 1 189 . 1 1 66 66 LEU N N 15 123.197 0.3 . 1 . . . . 66 LEU N . 19725 1 190 . 1 1 67 67 ASP H H 1 8.307 0.020 . 1 . . . . 67 ASP H . 19725 1 191 . 1 1 67 67 ASP HA H 1 4.572 0.020 . 1 . . . . 67 ASP HA . 19725 1 192 . 1 1 67 67 ASP N N 15 120.546 0.3 . 1 . . . . 67 ASP N . 19725 1 193 . 1 1 68 68 ASP H H 1 8.204 0.020 . 1 . . . . 68 ASP H . 19725 1 194 . 1 1 68 68 ASP HA H 1 4.582 0.020 . 1 . . . . 68 ASP HA . 19725 1 195 . 1 1 68 68 ASP N N 15 120.634 0.3 . 1 . . . . 68 ASP N . 19725 1 196 . 1 1 69 69 CYS H H 1 8.330 0.020 . 1 . . . . 69 CYS H . 19725 1 197 . 1 1 69 69 CYS HA H 1 4.548 0.020 . 1 . . . . 69 CYS HA . 19725 1 198 . 1 1 69 69 CYS N N 15 119.691 0.3 . 1 . . . . 69 CYS N . 19725 1 199 . 1 1 70 70 SER H H 1 8.437 0.020 . 1 . . . . 70 SER H . 19725 1 200 . 1 1 70 70 SER HA H 1 4.424 0.020 . 1 . . . . 70 SER HA . 19725 1 201 . 1 1 70 70 SER N N 15 118.293 0.3 . 1 . . . . 70 SER N . 19725 1 202 . 1 1 71 71 MET H H 1 8.423 0.020 . 1 . . . . 71 MET H . 19725 1 203 . 1 1 71 71 MET HA H 1 4.500 0.020 . 1 . . . . 71 MET HA . 19725 1 204 . 1 1 71 71 MET N N 15 122.360 0.3 . 1 . . . . 71 MET N . 19725 1 205 . 1 1 72 72 GLU H H 1 8.356 0.020 . 1 . . . . 72 GLU H . 19725 1 206 . 1 1 72 72 GLU HA H 1 4.221 0.020 . 1 . . . . 72 GLU HA . 19725 1 207 . 1 1 72 72 GLU N N 15 121.751 0.3 . 1 . . . . 72 GLU N . 19725 1 208 . 1 1 73 73 GLU H H 1 8.407 0.020 . 1 . . . . 73 GLU H . 19725 1 209 . 1 1 73 73 GLU HA H 1 4.221 0.020 . 1 . . . . 73 GLU HA . 19725 1 210 . 1 1 73 73 GLU N N 15 121.770 0.3 . 1 . . . . 73 GLU N . 19725 1 211 . 1 1 74 74 ASP H H 1 8.397 0.020 . 1 . . . . 74 ASP H . 19725 1 212 . 1 1 74 74 ASP HA H 1 4.603 0.020 . 1 . . . . 74 ASP HA . 19725 1 213 . 1 1 74 74 ASP N N 15 121.715 0.3 . 1 . . . . 74 ASP N . 19725 1 214 . 1 1 75 75 ILE H H 1 8.153 0.020 . 1 . . . . 75 ILE H . 19725 1 215 . 1 1 75 75 ILE HA H 1 4.145 0.020 . 1 . . . . 75 ILE HA . 19725 1 216 . 1 1 75 75 ILE N N 15 121.437 0.3 . 1 . . . . 75 ILE N . 19725 1 217 . 1 1 76 76 SER H H 1 8.382 0.020 . 1 . . . . 76 SER H . 19725 1 218 . 1 1 76 76 SER HA H 1 4.354 0.020 . 1 . . . . 76 SER HA . 19725 1 219 . 1 1 76 76 SER N N 15 118.312 0.3 . 1 . . . . 76 SER N . 19725 1 220 . 1 1 77 77 ARG H H 1 8.099 0.020 . 1 . . . . 77 ARG H . 19725 1 221 . 1 1 77 77 ARG HA H 1 4.275 0.020 . 1 . . . . 77 ARG HA . 19725 1 222 . 1 1 77 77 ARG N N 15 122.319 0.3 . 1 . . . . 77 ARG N . 19725 1 223 . 1 1 78 78 GLY H H 1 8.204 0.020 . 1 . . . . 78 GLY H . 19725 1 224 . 1 1 78 78 GLY HA2 H 1 3.950 0.020 . 1 . . . . 78 GLY HA2 . 19725 1 225 . 1 1 78 78 GLY N N 15 108.565 0.3 . 1 . . . . 78 GLY N . 19725 1 226 . 1 1 79 79 LEU H H 1 8.065 0.020 . 1 . . . . 79 LEU H . 19725 1 227 . 1 1 79 79 LEU HA H 1 4.324 0.020 . 1 . . . . 79 LEU HA . 19725 1 228 . 1 1 79 79 LEU N N 15 121.394 0.3 . 1 . . . . 79 LEU N . 19725 1 229 . 1 1 80 80 GLN H H 1 8.398 0.020 . 1 . . . . 80 GLN H . 19725 1 230 . 1 1 80 80 GLN HA H 1 4.305 0.020 . 1 . . . . 80 GLN HA . 19725 1 231 . 1 1 80 80 GLN N N 15 120.664 0.3 . 1 . . . . 80 GLN N . 19725 1 232 . 1 1 81 81 GLY H H 1 8.405 0.020 . 1 . . . . 81 GLY H . 19725 1 233 . 1 1 81 81 GLY HA2 H 1 3.966 0.020 . 1 . . . . 81 GLY HA2 . 19725 1 234 . 1 1 81 81 GLY N N 15 109.815 0.3 . 1 . . . . 81 GLY N . 19725 1 235 . 1 1 82 82 THR H H 1 8.001 0.020 . 1 . . . . 82 THR H . 19725 1 236 . 1 1 82 82 THR HA H 1 4.311 0.020 . 1 . . . . 82 THR HA . 19725 1 237 . 1 1 82 82 THR N N 15 113.513 0.3 . 1 . . . . 82 THR N . 19725 1 238 . 1 1 83 83 TYR H H 1 8.258 0.020 . 1 . . . . 83 TYR H . 19725 1 239 . 1 1 83 83 TYR HA H 1 4.533 0.020 . 1 . . . . 83 TYR HA . 19725 1 240 . 1 1 83 83 TYR N N 15 122.641 0.3 . 1 . . . . 83 TYR N . 19725 1 241 . 1 1 84 84 GLN H H 1 8.131 0.020 . 1 . . . . 84 GLN H . 19725 1 242 . 1 1 84 84 GLN HA H 1 4.248 0.020 . 1 . . . . 84 GLN HA . 19725 1 243 . 1 1 84 84 GLN N N 15 122.342 0.3 . 1 . . . . 84 GLN N . 19725 1 244 . 1 1 85 85 ASP H H 1 8.331 0.020 . 1 . . . . 85 ASP H . 19725 1 245 . 1 1 85 85 ASP HA H 1 4.587 0.020 . 1 . . . . 85 ASP HA . 19725 1 246 . 1 1 85 85 ASP N N 15 122.247 0.3 . 1 . . . . 85 ASP N . 19725 1 247 . 1 1 86 86 VAL H H 1 8.180 0.020 . 1 . . . . 86 VAL H . 19725 1 248 . 1 1 86 86 VAL HA H 1 4.099 0.020 . 1 . . . . 86 VAL HA . 19725 1 249 . 1 1 86 86 VAL N N 15 120.466 0.3 . 1 . . . . 86 VAL N . 19725 1 250 . 1 1 87 87 GLY H H 1 8.514 0.020 . 1 . . . . 87 GLY H . 19725 1 251 . 1 1 87 87 GLY HA2 H 1 3.960 0.020 . 1 . . . . 87 GLY HA2 . 19725 1 252 . 1 1 87 87 GLY N N 15 111.615 0.3 . 1 . . . . 87 GLY N . 19725 1 253 . 1 1 88 88 SER H H 1 8.109 0.020 . 1 . . . . 88 SER H . 19725 1 254 . 1 1 88 88 SER HA H 1 4.433 0.020 . 1 . . . . 88 SER HA . 19725 1 255 . 1 1 88 88 SER N N 15 115.499 0.3 . 1 . . . . 88 SER N . 19725 1 256 . 1 1 89 89 LEU H H 1 8.169 0.020 . 1 . . . . 89 LEU H . 19725 1 257 . 1 1 89 89 LEU HA H 1 4.333 0.020 . 1 . . . . 89 LEU HA . 19725 1 258 . 1 1 89 89 LEU N N 15 123.437 0.3 . 1 . . . . 89 LEU N . 19725 1 259 . 1 1 90 90 ASN H H 1 8.456 0.020 . 1 . . . . 90 ASN H . 19725 1 260 . 1 1 90 90 ASN HA H 1 4.736 0.020 . 1 . . . . 90 ASN HA . 19725 1 261 . 1 1 90 90 ASN N N 15 119.874 0.3 . 1 . . . . 90 ASN N . 19725 1 262 . 1 1 91 91 ILE H H 1 8.116 0.020 . 1 . . . . 91 ILE H . 19725 1 263 . 1 1 91 91 ILE HA H 1 4.148 0.020 . 1 . . . . 91 ILE HA . 19725 1 264 . 1 1 91 91 ILE N N 15 121.047 0.3 . 1 . . . . 91 ILE N . 19725 1 265 . 1 1 92 92 GLY H H 1 8.437 0.020 . 1 . . . . 92 GLY H . 19725 1 266 . 1 1 92 92 GLY HA2 H 1 3.944 0.020 . 1 . . . . 92 GLY HA2 . 19725 1 267 . 1 1 92 92 GLY N N 15 112.135 0.3 . 1 . . . . 92 GLY N . 19725 1 268 . 1 1 93 93 ASP H H 1 8.173 0.020 . 1 . . . . 93 ASP H . 19725 1 269 . 1 1 93 93 ASP HA H 1 4.627 0.020 . 1 . . . . 93 ASP HA . 19725 1 270 . 1 1 93 93 ASP N N 15 120.805 0.3 . 1 . . . . 93 ASP N . 19725 1 271 . 1 1 94 94 VAL H H 1 8.052 0.020 . 1 . . . . 94 VAL H . 19725 1 272 . 1 1 94 94 VAL HA H 1 4.069 0.020 . 1 . . . . 94 VAL HA . 19725 1 273 . 1 1 94 94 VAL N N 15 120.457 0.3 . 1 . . . . 94 VAL N . 19725 1 274 . 1 1 95 95 GLN H H 1 8.488 0.020 . 1 . . . . 95 GLN H . 19725 1 275 . 1 1 95 95 GLN HA H 1 4.342 0.020 . 1 . . . . 95 GLN HA . 19725 1 276 . 1 1 95 95 GLN N N 15 124.281 0.3 . 1 . . . . 95 GLN N . 19725 1 277 . 1 1 96 96 LEU H H 1 8.269 0.020 . 1 . . . . 96 LEU H . 19725 1 278 . 1 1 96 96 LEU HA H 1 4.324 0.020 . 1 . . . . 96 LEU HA . 19725 1 279 . 1 1 96 96 LEU N N 15 124.131 0.3 . 1 . . . . 96 LEU N . 19725 1 280 . 1 1 97 97 GLU H H 1 8.356 0.020 . 1 . . . . 97 GLU H . 19725 1 281 . 1 1 97 97 GLU HA H 1 4.254 0.020 . 1 . . . . 97 GLU HA . 19725 1 282 . 1 1 97 97 GLU N N 15 121.888 0.3 . 1 . . . . 97 GLU N . 19725 1 283 . 1 1 98 98 LYS H H 1 8.318 0.020 . 1 . . . . 98 LYS H . 19725 1 284 . 1 1 98 98 LYS HA H 1 4.606 0.020 . 1 . . . . 98 LYS HA . 19725 1 285 . 1 1 98 98 LYS N N 15 124.277 0.3 . 1 . . . . 98 LYS N . 19725 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 19725 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 20 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 4 '2D 1H-15N heteroNOE' . . . 19725 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $CARA . . 19725 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLY N N 15 . 1 1 3 3 GLY H H 1 -0.07 . . . . . . . . . . . 19725 1 2 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.48 . . . . . . . . . . . 19725 1 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.51 . . . . . . . . . . . 19725 1 4 . 1 1 6 6 GLN N N 15 . 1 1 6 6 GLN H H 1 0.68 . . . . . . . . . . . 19725 1 5 . 1 1 7 7 LEU N N 15 . 1 1 7 7 LEU H H 1 0.73 . . . . . . . . . . . 19725 1 6 . 1 1 8 8 ARG N N 15 . 1 1 8 8 ARG H H 1 0.68 . . . . . . . . . . . 19725 1 7 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.67 . . . . . . . . . . . 19725 1 8 . 1 1 10 10 ARG N N 15 . 1 1 10 10 ARG H H 1 0.72 . . . . . . . . . . . 19725 1 9 . 1 1 11 11 VAL N N 15 . 1 1 11 11 VAL H H 1 0.66 . . . . . . . . . . . 19725 1 10 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.65 . . . . . . . . . . . 19725 1 11 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 0.79 . . . . . . . . . . . 19725 1 12 . 1 1 14 14 LEU N N 15 . 1 1 14 14 LEU H H 1 0.84 . . . . . . . . . . . 19725 1 13 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.66 . . . . . . . . . . . 19725 1 14 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.74 . . . . . . . . . . . 19725 1 15 . 1 1 17 17 GLN N N 15 . 1 1 17 17 GLN H H 1 0.70 . . . . . . . . . . . 19725 1 16 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.81 . . . . . . . . . . . 19725 1 17 . 1 1 19 19 TYR N N 15 . 1 1 19 19 TYR H H 1 0.38 . . . . . . . . . . . 19725 1 18 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.73 . . . . . . . . . . . 19725 1 19 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.39 . . . . . . . . . . . 19725 1 20 . 1 1 22 22 GLU N N 15 . 1 1 22 22 GLU H H 1 0.77 . . . . . . . . . . . 19725 1 21 . 1 1 23 23 SER N N 15 . 1 1 23 23 SER H H 1 0.78 . . . . . . . . . . . 19725 1 22 . 1 1 24 24 GLU N N 15 . 1 1 24 24 GLU H H 1 0.95 . . . . . . . . . . . 19725 1 23 . 1 1 25 25 VAL N N 15 . 1 1 25 25 VAL H H 1 0.85 . . . . . . . . . . . 19725 1 24 . 1 1 26 26 GLN N N 15 . 1 1 26 26 GLN H H 1 0.81 . . . . . . . . . . . 19725 1 25 . 1 1 27 27 ARG N N 15 . 1 1 27 27 ARG H H 1 0.81 . . . . . . . . . . . 19725 1 26 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.85 . . . . . . . . . . . 19725 1 27 . 1 1 29 29 ARG N N 15 . 1 1 29 29 ARG H H 1 0.80 . . . . . . . . . . . 19725 1 28 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.83 . . . . . . . . . . . 19725 1 29 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.27 . . . . . . . . . . . 19725 1 30 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.75 . . . . . . . . . . . 19725 1 31 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.74 . . . . . . . . . . . 19725 1 32 . 1 1 34 34 GLN N N 15 . 1 1 34 34 GLN H H 1 0.78 . . . . . . . . . . . 19725 1 33 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.66 . . . . . . . . . . . 19725 1 34 . 1 1 36 36 SER N N 15 . 1 1 36 36 SER H H 1 0.64 . . . . . . . . . . . 19725 1 35 . 1 1 37 37 GLY N N 15 . 1 1 37 37 GLY H H 1 0.55 . . . . . . . . . . . 19725 1 36 . 1 1 38 38 GLY N N 15 . 1 1 38 38 GLY H H 1 0.45 . . . . . . . . . . . 19725 1 37 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.50 . . . . . . . . . . . 19725 1 38 . 1 1 41 41 ARG N N 15 . 1 1 41 41 ARG H H 1 0.36 . . . . . . . . . . . 19725 1 39 . 1 1 42 42 TRP N N 15 . 1 1 42 42 TRP H H 1 0.52 . . . . . . . . . . . 19725 1 40 . 1 1 43 43 GLN N N 15 . 1 1 43 43 GLN H H 1 0.49 . . . . . . . . . . . 19725 1 41 . 1 1 44 44 ASN N N 15 . 1 1 44 44 ASN H H 1 0.39 . . . . . . . . . . . 19725 1 42 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.34 . . . . . . . . . . . 19725 1 43 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.35 . . . . . . . . . . . 19725 1 44 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.18 . . . . . . . . . . . 19725 1 45 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.11 . . . . . . . . . . . 19725 1 46 . 1 1 50 50 ASP N N 15 . 1 1 50 50 ASP H H 1 -0.13 . . . . . . . . . . . 19725 1 47 . 1 1 51 51 ALA N N 15 . 1 1 51 51 ALA H H 1 0.13 . . . . . . . . . . . 19725 1 48 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.05 . . . . . . . . . . . 19725 1 49 . 1 1 53 53 ASP N N 15 . 1 1 53 53 ASP H H 1 0.14 . . . . . . . . . . . 19725 1 50 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.07 . . . . . . . . . . . 19725 1 51 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.16 . . . . . . . . . . . 19725 1 52 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.15 . . . . . . . . . . . 19725 1 53 . 1 1 58 58 GLU N N 15 . 1 1 58 58 GLU H H 1 0.08 . . . . . . . . . . . 19725 1 54 . 1 1 59 59 ASN N N 15 . 1 1 59 59 ASN H H 1 0.17 . . . . . . . . . . . 19725 1 55 . 1 1 60 60 LEU N N 15 . 1 1 60 60 LEU H H 1 0.09 . . . . . . . . . . . 19725 1 56 . 1 1 61 61 GLU N N 15 . 1 1 61 61 GLU H H 1 0.00 . . . . . . . . . . . 19725 1 57 . 1 1 62 62 GLU N N 15 . 1 1 62 62 GLU H H 1 -0.15 . . . . . . . . . . . 19725 1 58 . 1 1 63 63 GLY N N 15 . 1 1 63 63 GLY H H 1 -0.07 . . . . . . . . . . . 19725 1 59 . 1 1 64 64 LEU N N 15 . 1 1 64 64 LEU H H 1 0.01 . . . . . . . . . . . 19725 1 60 . 1 1 65 65 ASN N N 15 . 1 1 65 65 ASN H H 1 -0.15 . . . . . . . . . . . 19725 1 61 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 -0.17 . . . . . . . . . . . 19725 1 62 . 1 1 67 67 ASP N N 15 . 1 1 67 67 ASP H H 1 -0.10 . . . . . . . . . . . 19725 1 63 . 1 1 68 68 ASP N N 15 . 1 1 68 68 ASP H H 1 -0.07 . . . . . . . . . . . 19725 1 64 . 1 1 69 69 CYS N N 15 . 1 1 69 69 CYS H H 1 -0.22 . . . . . . . . . . . 19725 1 65 . 1 1 70 70 SER N N 15 . 1 1 70 70 SER H H 1 -0.12 . . . . . . . . . . . 19725 1 66 . 1 1 71 71 MET N N 15 . 1 1 71 71 MET H H 1 -0.14 . . . . . . . . . . . 19725 1 67 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 -0.18 . . . . . . . . . . . 19725 1 68 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 -0.10 . . . . . . . . . . . 19725 1 69 . 1 1 74 74 ASP N N 15 . 1 1 74 74 ASP H H 1 -0.07 . . . . . . . . . . . 19725 1 70 . 1 1 75 75 ILE N N 15 . 1 1 75 75 ILE H H 1 0.12 . . . . . . . . . . . 19725 1 71 . 1 1 76 76 SER N N 15 . 1 1 76 76 SER H H 1 0.06 . . . . . . . . . . . 19725 1 72 . 1 1 77 77 ARG N N 15 . 1 1 77 77 ARG H H 1 0.08 . . . . . . . . . . . 19725 1 73 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 0.08 . . . . . . . . . . . 19725 1 74 . 1 1 80 80 GLN N N 15 . 1 1 80 80 GLN H H 1 -0.19 . . . . . . . . . . . 19725 1 75 . 1 1 81 81 GLY N N 15 . 1 1 81 81 GLY H H 1 -0.34 . . . . . . . . . . . 19725 1 76 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 -0.19 . . . . . . . . . . . 19725 1 77 . 1 1 83 83 TYR N N 15 . 1 1 83 83 TYR H H 1 -0.14 . . . . . . . . . . . 19725 1 78 . 1 1 84 84 GLN N N 15 . 1 1 84 84 GLN H H 1 -0.18 . . . . . . . . . . . 19725 1 79 . 1 1 85 85 ASP N N 15 . 1 1 85 85 ASP H H 1 -0.30 . . . . . . . . . . . 19725 1 80 . 1 1 86 86 VAL N N 15 . 1 1 86 86 VAL H H 1 -0.05 . . . . . . . . . . . 19725 1 81 . 1 1 87 87 GLY N N 15 . 1 1 87 87 GLY H H 1 -0.14 . . . . . . . . . . . 19725 1 82 . 1 1 88 88 SER N N 15 . 1 1 88 88 SER H H 1 -0.26 . . . . . . . . . . . 19725 1 83 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 -0.45 . . . . . . . . . . . 19725 1 84 . 1 1 90 90 ASN N N 15 . 1 1 90 90 ASN H H 1 -0.51 . . . . . . . . . . . 19725 1 85 . 1 1 91 91 ILE N N 15 . 1 1 91 91 ILE H H 1 -0.41 . . . . . . . . . . . 19725 1 86 . 1 1 92 92 GLY N N 15 . 1 1 92 92 GLY H H 1 -0.45 . . . . . . . . . . . 19725 1 87 . 1 1 93 93 ASP N N 15 . 1 1 93 93 ASP H H 1 -0.17 . . . . . . . . . . . 19725 1 88 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 -0.72 . . . . . . . . . . . 19725 1 89 . 1 1 95 95 GLN N N 15 . 1 1 95 95 GLN H H 1 -0.79 . . . . . . . . . . . 19725 1 90 . 1 1 96 96 LEU N N 15 . 1 1 96 96 LEU H H 1 -0.81 . . . . . . . . . . . 19725 1 91 . 1 1 97 97 GLU N N 15 . 1 1 97 97 GLU H H 1 -1.05 . . . . . . . . . . . 19725 1 92 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 -1.67 . . . . . . . . . . . 19725 1 stop_ save_