data_19725 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _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 ; _BMRB_accession_number 19725 _BMRB_flat_file_name bmr19725.str _Entry_type original _Submission_date 2014-01-08 _Accession_date 2014-01-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bentrop Detlef . . 2 Salavei Pavel . . 3 Reth Michael . . 4 Fakler Bernd . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 188 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19723 'Ig-alpha Ig-beta construct' 19724 'Ig-alpha Ig-beta construct' stop_ _Original_release_date 2014-02-06 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salavei Pavel . . 2 Bentrop Detlef . . 3 Reth Michael . . 4 Fakler Bernd . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'A heterodimeric coiled-coil peptide pair selected in vivo from a designed library-versus-library ensemble' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10623552 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arndt Katja M. . 2 Pelletier Joelle N. . 3 Mueller Kristian M. . 4 Alber Tom . . 5 Michnick Stephen W. . 6 Plueckthun Andreas . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 295 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 627 _Page_last 639 _Year 2000 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11545598 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arndt Katja M. . 2 Mueller Kristian M. . 3 Plueckthun Andreas . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 312 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 221 _Page_last 228 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ig-alpha YE variant Ig-beta construct' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ig-alpha YE variant Ig-beta construct, subunit 1' $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant 'Ig-alpha YE variant Ig-beta construct, subunit 2' $cytoplasmic_Ig-beta_polypeptide stop_ _System_molecular_weight 20800 _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _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). ; save_ ######################## # Monomeric polymers # ######################## save_cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; SGGVAQLRERVKTLRAQNYE LESEVQRLREQVAQLSGGRK RWQNEKLGLDAGDEYEDENL EEGLNLDDCSMEEDISRGLQ GTYQDVGSLNIGDVQLEKP ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 GLY 4 VAL 5 ALA 6 GLN 7 LEU 8 ARG 9 GLU 10 ARG 11 VAL 12 LYS 13 THR 14 LEU 15 ARG 16 ALA 17 GLN 18 ASN 19 TYR 20 GLU 21 LEU 22 GLU 23 SER 24 GLU 25 VAL 26 GLN 27 ARG 28 LEU 29 ARG 30 GLU 31 GLN 32 VAL 33 ALA 34 GLN 35 LEU 36 SER 37 GLY 38 GLY 39 ARG 40 LYS 41 ARG 42 TRP 43 GLN 44 ASN 45 GLU 46 LYS 47 LEU 48 GLY 49 LEU 50 ASP 51 ALA 52 GLY 53 ASP 54 GLU 55 TYR 56 GLU 57 ASP 58 GLU 59 ASN 60 LEU 61 GLU 62 GLU 63 GLY 64 LEU 65 ASN 66 LEU 67 ASP 68 ASP 69 CYS 70 SER 71 MET 72 GLU 73 GLU 74 ASP 75 ILE 76 SER 77 ARG 78 GLY 79 LEU 80 GLN 81 GLY 82 THR 83 TYR 84 GLN 85 ASP 86 VAL 87 GLY 88 SER 89 LEU 90 ASN 91 ILE 92 GLY 93 ASP 94 VAL 95 GLN 96 LEU 97 GLU 98 LYS 99 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19723 cytoplasmic_Ig-alpha_polypeptide 100.00 99 97.98 97.98 9.59e-60 BMRB 19724 cytoplasmic_Ig-alpha_polypeptide 100.00 99 97.98 97.98 9.59e-60 stop_ save_ save_cytoplasmic_Ig-beta_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytoplasmic_Ig-beta_polypeptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 86 _Mol_residue_sequence ; SGGVDELQAEVDQLQDENYA LKTKVAQLRKKVEKLSGGDK DDSKAGMEEDHTYEGLDIDQ TATYEDIVTLRTGEVKWSVG EHPGQE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 GLY 4 VAL 5 ASP 6 GLU 7 LEU 8 GLN 9 ALA 10 GLU 11 VAL 12 ASP 13 GLN 14 LEU 15 GLN 16 ASP 17 GLU 18 ASN 19 TYR 20 ALA 21 LEU 22 LYS 23 THR 24 LYS 25 VAL 26 ALA 27 GLN 28 LEU 29 ARG 30 LYS 31 LYS 32 VAL 33 GLU 34 LYS 35 LEU 36 SER 37 GLY 38 GLY 39 ASP 40 LYS 41 ASP 42 ASP 43 SER 44 LYS 45 ALA 46 GLY 47 MET 48 GLU 49 GLU 50 ASP 51 HIS 52 THR 53 TYR 54 GLU 55 GLY 56 LEU 57 ASP 58 ILE 59 ASP 60 GLN 61 THR 62 ALA 63 THR 64 TYR 65 GLU 66 ASP 67 ILE 68 VAL 69 THR 70 LEU 71 ARG 72 THR 73 GLY 74 GLU 75 VAL 76 LYS 77 TRP 78 SER 79 VAL 80 GLY 81 GLU 82 HIS 83 PRO 84 GLY 85 GLN 86 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18884 CD79b 55.81 51 100.00 100.00 2.62e-25 BMRB 19650 CD79b_cyt 55.81 51 100.00 100.00 2.62e-25 BMRB 19651 CD79b_cyt 55.81 51 100.00 100.00 2.62e-25 BMRB 19723 cytoplasmic_Ig-beta_polypeptide 100.00 86 100.00 100.00 8.14e-53 BMRB 19724 cytoplasmic_Ig-beta_polypeptide 100.00 86 100.00 100.00 8.14e-53 GB EDM06394 "CD79B antigen [Rattus norvegicus]" 55.81 289 97.92 100.00 2.94e-24 GB EGV99168 "B-cell antigen receptor complex-associated protein beta chain [Cricetulus griseus]" 55.81 211 97.92 100.00 2.04e-24 GB ELW67499 "B-cell antigen receptor complex-associated protein beta chain [Tupaia chinensis]" 55.81 231 100.00 100.00 1.45e-24 REF XP_003501912 "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Cricetulus griseus]" 55.81 228 97.92 100.00 2.44e-24 REF XP_003913329 "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Papio anubis]" 55.81 230 100.00 100.00 1.12e-24 REF XP_006041680 "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Bubalus bubalis]" 55.81 458 100.00 100.00 4.77e-25 REF XP_006041681 "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X2 [Bubalus bubalis]" 55.81 378 100.00 100.00 5.63e-25 REF XP_006146855 "PREDICTED: B-cell antigen receptor complex-associated protein beta chain isoform X1 [Tupaia chinensis]" 55.81 235 100.00 100.00 2.53e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant Human 9606 Eukaryota Metazoa Homo sapiens $cytoplasmic_Ig-beta_polypeptide Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant 'recombinant technology' . Escherichia coli 'Rosetta2 (DE3) pLysS' pET23a $cytoplasmic_Ig-beta_polypeptide 'recombinant technology' . Escherichia coli 'Rosetta2 (DE3) pLysS' pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant 0.45 mM '[U-98% 15N]' $cytoplasmic_Ig-beta_polypeptide 0.45 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'NMR data acquisition' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version v1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TXI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_heteroNOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteroNOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ig-alpha YE variant Ig-beta construct, subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLY H H 8.457 0.020 1 2 3 3 GLY HA2 H 4.067 0.020 1 3 3 3 GLY N N 108.683 0.3 1 4 4 4 VAL H H 8.373 0.020 1 5 4 4 VAL HA H 3.690 0.020 1 6 4 4 VAL N N 120.339 0.3 1 7 5 5 ALA H H 8.502 0.020 1 8 5 5 ALA HA H 4.057 0.020 1 9 5 5 ALA HB H 1.443 0.020 1 10 5 5 ALA N N 122.401 0.3 1 11 6 6 GLN H H 7.906 0.020 1 12 6 6 GLN HA H 4.097 0.020 1 13 6 6 GLN N N 117.525 0.3 1 14 7 7 LEU H H 8.032 0.020 1 15 7 7 LEU HA H 4.080 0.020 1 16 7 7 LEU N N 121.652 0.3 1 17 8 8 ARG H H 8.583 0.020 1 18 8 8 ARG HA H 3.877 0.020 1 19 8 8 ARG N N 118.195 0.3 1 20 9 9 GLU H H 7.681 0.020 1 21 9 9 GLU HA H 4.098 0.020 1 22 9 9 GLU N N 119.191 0.3 1 23 10 10 ARG H H 8.023 0.020 1 24 10 10 ARG N N 122.138 0.3 1 25 11 11 VAL H H 8.288 0.020 1 26 11 11 VAL HA H 3.444 0.020 1 27 11 11 VAL N N 118.969 0.3 1 28 12 12 LYS H H 7.479 0.020 1 29 12 12 LYS HA H 3.908 0.020 1 30 12 12 LYS N N 118.269 0.3 1 31 13 13 THR H H 8.422 0.020 1 32 13 13 THR HA H 4.272 0.020 1 33 13 13 THR N N 116.673 0.3 1 34 14 14 LEU H H 8.653 0.020 1 35 14 14 LEU HA H 4.018 0.020 1 36 14 14 LEU N N 123.070 0.3 1 37 15 15 ARG H H 8.689 0.020 1 38 15 15 ARG HA H 3.901 0.020 1 39 15 15 ARG N N 118.403 0.3 1 40 16 16 ALA H H 7.588 0.020 1 41 16 16 ALA HA H 4.265 0.020 1 42 16 16 ALA N N 120.955 0.3 1 43 17 17 GLN H H 8.519 0.020 1 44 17 17 GLN HA H 4.118 0.020 1 45 17 17 GLN N N 119.386 0.3 1 46 18 18 ASN H H 9.102 0.020 1 47 18 18 ASN HA H 4.462 0.020 1 48 18 18 ASN N N 121.237 0.3 1 49 19 19 TYR H H 8.027 0.020 1 50 19 19 TYR HA H 4.403 0.020 1 51 19 19 TYR N N 121.387 0.3 1 52 20 20 GLU H H 7.791 0.020 1 53 20 20 GLU HA H 4.071 0.020 1 54 20 20 GLU N N 120.392 0.3 1 55 21 21 LEU H H 8.503 0.020 1 56 21 21 LEU N N 121.855 0.3 1 57 22 22 GLU H H 8.820 0.020 1 58 22 22 GLU HA H 3.918 0.020 1 59 22 22 GLU N N 120.526 0.3 1 60 23 23 SER H H 7.846 0.020 1 61 23 23 SER HA H 4.187 0.020 1 62 23 23 SER N N 115.569 0.3 1 63 24 24 GLU H H 7.924 0.020 1 64 24 24 GLU HA H 4.214 0.020 1 65 24 24 GLU N N 125.552 0.3 1 66 25 25 VAL H H 8.725 0.020 1 67 25 25 VAL HA H 3.392 0.020 1 68 25 25 VAL N N 120.304 0.3 1 69 26 26 GLN H H 7.743 0.020 1 70 26 26 GLN HA H 3.962 0.020 1 71 26 26 GLN N N 117.147 0.3 1 72 27 27 ARG H H 8.003 0.020 1 73 27 27 ARG HA H 4.101 0.020 1 74 27 27 ARG N N 120.085 0.3 1 75 28 28 LEU H H 8.807 0.020 1 76 28 28 LEU HA H 4.114 0.020 1 77 28 28 LEU N N 121.270 0.3 1 78 29 29 ARG H H 8.909 0.020 1 79 29 29 ARG HA H 3.824 0.020 1 80 29 29 ARG N N 119.929 0.3 1 81 30 30 GLU H H 7.877 0.020 1 82 30 30 GLU HA H 4.125 0.020 1 83 30 30 GLU N N 120.400 0.3 1 84 31 31 GLN H H 7.984 0.020 1 85 31 31 GLN HA H 4.106 0.020 1 86 31 31 GLN N N 121.173 0.3 1 87 32 32 VAL H H 8.708 0.020 1 88 32 32 VAL HA H 3.368 0.020 1 89 32 32 VAL N N 119.319 0.3 1 90 33 33 ALA H H 7.948 0.020 1 91 33 33 ALA HA H 4.072 0.020 1 92 33 33 ALA N N 123.051 0.3 1 93 34 34 GLN H H 8.100 0.020 1 94 34 34 GLN HA H 4.075 0.020 1 95 34 34 GLN N N 118.222 0.3 1 96 35 35 LEU H H 8.297 0.020 1 97 35 35 LEU HA H 4.242 0.020 1 98 35 35 LEU N N 119.075 0.3 1 99 36 36 SER H H 8.055 0.020 1 100 36 36 SER HA H 4.431 0.020 1 101 36 36 SER N N 113.710 0.3 1 102 37 37 GLY H H 7.951 0.020 1 103 37 37 GLY HA2 H 4.043 0.020 1 104 37 37 GLY N N 109.479 0.3 1 105 38 38 GLY H H 8.271 0.020 1 106 38 38 GLY HA2 H 3.961 0.020 1 107 38 38 GLY N N 108.639 0.3 1 108 40 40 LYS H H 8.309 0.020 1 109 40 40 LYS N N 121.909 0.3 1 110 41 41 ARG H H 8.270 0.020 1 111 41 41 ARG HA H 4.223 0.020 1 112 41 41 ARG N N 121.471 0.3 1 113 42 42 TRP H H 8.074 0.020 1 114 42 42 TRP HA H 4.626 0.020 1 115 42 42 TRP N N 120.971 0.3 1 116 43 43 GLN H H 8.179 0.020 1 117 43 43 GLN HA H 4.142 0.020 1 118 43 43 GLN N N 121.095 0.3 1 119 44 44 ASN H H 8.251 0.020 1 120 44 44 ASN HA H 4.572 0.020 1 121 44 44 ASN N N 118.894 0.3 1 122 45 45 GLU H H 8.443 0.020 1 123 45 45 GLU HA H 4.196 0.020 1 124 45 45 GLU N N 121.277 0.3 1 125 46 46 LYS H H 8.233 0.020 1 126 46 46 LYS HA H 4.244 0.020 1 127 46 46 LYS N N 121.069 0.3 1 128 47 47 LEU H H 8.068 0.020 1 129 47 47 LEU HA H 4.298 0.020 1 130 47 47 LEU N N 121.943 0.3 1 131 48 48 GLY H H 8.295 0.020 1 132 48 48 GLY HA2 H 3.911 0.020 1 133 48 48 GLY N N 109.224 0.3 1 134 49 49 LEU H H 8.075 0.020 1 135 49 49 LEU HA H 4.319 0.020 1 136 49 49 LEU N N 121.376 0.3 1 137 50 50 ASP H H 8.417 0.020 1 138 50 50 ASP HA H 4.571 0.020 1 139 50 50 ASP N N 120.791 0.3 1 140 51 51 ALA H H 8.201 0.020 1 141 51 51 ALA HA H 4.271 0.020 1 142 51 51 ALA N N 124.322 0.3 1 143 52 52 GLY H H 8.406 0.020 1 144 52 52 GLY HA2 H 3.937 0.020 1 145 52 52 GLY N N 108.012 0.3 1 146 53 53 ASP H H 8.194 0.020 1 147 53 53 ASP HA H 4.590 0.020 1 148 53 53 ASP N N 120.407 0.3 1 149 54 54 GLU H H 8.419 0.020 1 150 54 54 GLU HA H 4.198 0.020 1 151 54 54 GLU N N 120.592 0.3 1 152 55 55 TYR H H 8.173 0.020 1 153 55 55 TYR HA H 4.530 0.020 1 154 55 55 TYR N N 120.835 0.3 1 155 56 56 GLU H H 8.193 0.020 1 156 56 56 GLU HA H 4.236 0.020 1 157 56 56 GLU N N 122.993 0.3 1 158 57 57 ASP H H 8.308 0.020 1 159 57 57 ASP HA H 4.525 0.020 1 160 57 57 ASP N N 121.842 0.3 1 161 58 58 GLU H H 8.436 0.020 1 162 58 58 GLU HA H 4.218 0.020 1 163 58 58 GLU N N 121.877 0.3 1 164 59 59 ASN H H 8.557 0.020 1 165 59 59 ASN HA H 4.701 0.020 1 166 59 59 ASN N N 119.789 0.3 1 167 60 60 LEU H H 8.220 0.020 1 168 60 60 LEU HA H 4.286 0.020 1 169 60 60 LEU N N 122.988 0.3 1 170 61 61 GLU H H 8.363 0.020 1 171 61 61 GLU HA H 4.217 0.020 1 172 61 61 GLU N N 121.390 0.3 1 173 62 62 GLU H H 8.342 0.020 1 174 62 62 GLU HA H 4.237 0.020 1 175 62 62 GLU N N 122.136 0.3 1 176 63 63 GLY H H 8.444 0.020 1 177 63 63 GLY HA2 H 3.924 0.020 1 178 63 63 GLY N N 109.787 0.3 1 179 64 64 LEU H H 8.001 0.020 1 180 64 64 LEU HA H 4.316 0.020 1 181 64 64 LEU N N 121.251 0.3 1 182 65 65 ASN H H 8.548 0.020 1 183 65 65 ASN HA H 4.697 0.020 1 184 65 65 ASN N N 119.975 0.3 1 185 66 66 LEU H H 8.337 0.020 1 186 66 66 LEU HA H 4.327 0.020 1 187 66 66 LEU N N 123.197 0.3 1 188 67 67 ASP H H 8.307 0.020 1 189 67 67 ASP HA H 4.572 0.020 1 190 67 67 ASP N N 120.546 0.3 1 191 68 68 ASP H H 8.204 0.020 1 192 68 68 ASP HA H 4.582 0.020 1 193 68 68 ASP N N 120.634 0.3 1 194 69 69 CYS H H 8.330 0.020 1 195 69 69 CYS HA H 4.548 0.020 1 196 69 69 CYS N N 119.691 0.3 1 197 70 70 SER H H 8.437 0.020 1 198 70 70 SER HA H 4.424 0.020 1 199 70 70 SER N N 118.293 0.3 1 200 71 71 MET H H 8.423 0.020 1 201 71 71 MET HA H 4.500 0.020 1 202 71 71 MET N N 122.360 0.3 1 203 72 72 GLU H H 8.356 0.020 1 204 72 72 GLU HA H 4.221 0.020 1 205 72 72 GLU N N 121.751 0.3 1 206 73 73 GLU H H 8.407 0.020 1 207 73 73 GLU HA H 4.221 0.020 1 208 73 73 GLU N N 121.770 0.3 1 209 74 74 ASP H H 8.397 0.020 1 210 74 74 ASP HA H 4.603 0.020 1 211 74 74 ASP N N 121.715 0.3 1 212 75 75 ILE H H 8.153 0.020 1 213 75 75 ILE HA H 4.145 0.020 1 214 75 75 ILE N N 121.437 0.3 1 215 76 76 SER H H 8.382 0.020 1 216 76 76 SER HA H 4.354 0.020 1 217 76 76 SER N N 118.312 0.3 1 218 77 77 ARG H H 8.099 0.020 1 219 77 77 ARG HA H 4.275 0.020 1 220 77 77 ARG N N 122.319 0.3 1 221 78 78 GLY H H 8.204 0.020 1 222 78 78 GLY HA2 H 3.950 0.020 1 223 78 78 GLY N N 108.565 0.3 1 224 79 79 LEU H H 8.065 0.020 1 225 79 79 LEU HA H 4.324 0.020 1 226 79 79 LEU N N 121.394 0.3 1 227 80 80 GLN H H 8.398 0.020 1 228 80 80 GLN HA H 4.305 0.020 1 229 80 80 GLN N N 120.664 0.3 1 230 81 81 GLY H H 8.405 0.020 1 231 81 81 GLY HA2 H 3.966 0.020 1 232 81 81 GLY N N 109.815 0.3 1 233 82 82 THR H H 8.001 0.020 1 234 82 82 THR HA H 4.311 0.020 1 235 82 82 THR N N 113.513 0.3 1 236 83 83 TYR H H 8.258 0.020 1 237 83 83 TYR HA H 4.533 0.020 1 238 83 83 TYR N N 122.641 0.3 1 239 84 84 GLN H H 8.131 0.020 1 240 84 84 GLN HA H 4.248 0.020 1 241 84 84 GLN N N 122.342 0.3 1 242 85 85 ASP H H 8.331 0.020 1 243 85 85 ASP HA H 4.587 0.020 1 244 85 85 ASP N N 122.247 0.3 1 245 86 86 VAL H H 8.180 0.020 1 246 86 86 VAL HA H 4.099 0.020 1 247 86 86 VAL N N 120.466 0.3 1 248 87 87 GLY H H 8.514 0.020 1 249 87 87 GLY HA2 H 3.960 0.020 1 250 87 87 GLY N N 111.615 0.3 1 251 88 88 SER H H 8.109 0.020 1 252 88 88 SER HA H 4.433 0.020 1 253 88 88 SER N N 115.499 0.3 1 254 89 89 LEU H H 8.169 0.020 1 255 89 89 LEU HA H 4.333 0.020 1 256 89 89 LEU N N 123.437 0.3 1 257 90 90 ASN H H 8.456 0.020 1 258 90 90 ASN HA H 4.736 0.020 1 259 90 90 ASN N N 119.874 0.3 1 260 91 91 ILE H H 8.116 0.020 1 261 91 91 ILE HA H 4.148 0.020 1 262 91 91 ILE N N 121.047 0.3 1 263 92 92 GLY H H 8.437 0.020 1 264 92 92 GLY HA2 H 3.944 0.020 1 265 92 92 GLY N N 112.135 0.3 1 266 93 93 ASP H H 8.173 0.020 1 267 93 93 ASP HA H 4.627 0.020 1 268 93 93 ASP N N 120.805 0.3 1 269 94 94 VAL H H 8.052 0.020 1 270 94 94 VAL HA H 4.069 0.020 1 271 94 94 VAL N N 120.457 0.3 1 272 95 95 GLN H H 8.488 0.020 1 273 95 95 GLN HA H 4.342 0.020 1 274 95 95 GLN N N 124.281 0.3 1 275 96 96 LEU H H 8.269 0.020 1 276 96 96 LEU HA H 4.324 0.020 1 277 96 96 LEU N N 124.131 0.3 1 278 97 97 GLU H H 8.356 0.020 1 279 97 97 GLU HA H 4.254 0.020 1 280 97 97 GLU N N 121.888 0.3 1 281 98 98 LYS H H 8.318 0.020 1 282 98 98 LYS HA H 4.606 0.020 1 283 98 98 LYS N N 124.277 0.3 1 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N heteroNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Ig-alpha YE variant Ig-beta construct, subunit 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 20 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLY -0.07 . 4 VAL 0.48 . 5 ALA 0.51 . 6 GLN 0.68 . 7 LEU 0.73 . 8 ARG 0.68 . 9 GLU 0.67 . 10 ARG 0.72 . 11 VAL 0.66 . 12 LYS 0.65 . 13 THR 0.79 . 14 LEU 0.84 . 15 ARG 0.66 . 16 ALA 0.74 . 17 GLN 0.70 . 18 ASN 0.81 . 19 TYR 0.38 . 20 GLU 0.73 . 21 LEU 0.39 . 22 GLU 0.77 . 23 SER 0.78 . 24 GLU 0.95 . 25 VAL 0.85 . 26 GLN 0.81 . 27 ARG 0.81 . 28 LEU 0.85 . 29 ARG 0.80 . 30 GLU 0.83 . 31 GLN 0.27 . 32 VAL 0.75 . 33 ALA 0.74 . 34 GLN 0.78 . 35 LEU 0.66 . 36 SER 0.64 . 37 GLY 0.55 . 38 GLY 0.45 . 40 LYS 0.50 . 41 ARG 0.36 . 42 TRP 0.52 . 43 GLN 0.49 . 44 ASN 0.39 . 45 GLU 0.34 . 46 LYS 0.35 . 47 LEU 0.18 . 48 GLY 0.11 . 50 ASP -0.13 . 51 ALA 0.13 . 52 GLY 0.05 . 53 ASP 0.14 . 54 GLU 0.07 . 56 GLU 0.16 . 57 ASP 0.15 . 58 GLU 0.08 . 59 ASN 0.17 . 60 LEU 0.09 . 61 GLU 0.00 . 62 GLU -0.15 . 63 GLY -0.07 . 64 LEU 0.01 . 65 ASN -0.15 . 66 LEU -0.17 . 67 ASP -0.10 . 68 ASP -0.07 . 69 CYS -0.22 . 70 SER -0.12 . 71 MET -0.14 . 72 GLU -0.18 . 73 GLU -0.10 . 74 ASP -0.07 . 75 ILE 0.12 . 76 SER 0.06 . 77 ARG 0.08 . 78 GLY 0.08 . 80 GLN -0.19 . 81 GLY -0.34 . 82 THR -0.19 . 83 TYR -0.14 . 84 GLN -0.18 . 85 ASP -0.30 . 86 VAL -0.05 . 87 GLY -0.14 . 88 SER -0.26 . 89 LEU -0.45 . 90 ASN -0.51 . 91 ILE -0.41 . 92 GLY -0.45 . 93 ASP -0.17 . 94 VAL -0.72 . 95 GLN -0.79 . 96 LEU -0.81 . 97 GLU -1.05 . 98 LYS -1.67 . stop_ save_