data_19723 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of the Cytoplasmic Tail of Ig-alpha (CD79a) in a Heterodimeric Construct ; _BMRB_accession_number 19723 _BMRB_flat_file_name bmr19723.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" 187 "13C chemical shifts" 236 "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 19724 'Ig-alpha Ig-beta construct' 19725 'Ig-alpha YE variant 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 Ig-beta construct' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ig-alpha Ig-beta construct, subunit 1' $cytoplasmic_Ig-alpha_polypeptide 'Ig-alpha 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 Ig-alpha (CD79a) and Ig-beta (CD79b) in which the TM helices of the alpha and beta chain were substitutedby a coiled-coil domain (leucine zipper). ; save_ ######################## # Monomeric polymers # ######################## save_cytoplasmic_Ig-alpha_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytoplasmic_Ig-alpha_polypeptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; SGGVAQLRERVKTLRAQNYE LESEVQRLREQVAQLSGGRK RWQNEKLGLDAGDEYEDENL YEGLNLDDCSMYEDISRGLQ 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 TYR 62 GLU 63 GLY 64 LEU 65 ASN 66 LEU 67 ASP 68 ASP 69 CYS 70 SER 71 MET 72 TYR 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 2015-01-29 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 18867 CD79a 61.62 63 100.00 100.00 7.19e-35 BMRB 19644 CD79a_cyt 60.61 61 100.00 100.00 2.15e-33 BMRB 19645 CD79a_cyt 61.62 63 100.00 100.00 7.19e-35 BMRB 19648 CD79a_cyt_phosp 61.62 63 100.00 100.00 7.19e-35 BMRB 19649 CD79a_cyt_phosph_assigned_chem_shift_list 61.62 63 100.00 100.00 7.19e-35 BMRB 19724 cytoplasmic_Ig-alpha_polypeptide 100.00 99 100.00 100.00 4.67e-62 BMRB 19725 cytoplasmic_Ig-alpha_polypeptide_Y_to_E_double_mutant 100.00 99 97.98 97.98 1.40e-59 DBJ BAD97091 "CD79A antigen isoform 1 precursor variant [Homo sapiens]" 61.62 226 98.36 98.36 2.79e-33 DBJ BAG37737 "unnamed protein product [Homo sapiens]" 61.62 226 100.00 100.00 2.67e-34 EMBL CAA58523 "Ig-alpha, variant [Homo sapiens]" 61.62 188 100.00 100.00 8.32e-35 GB AAA20495 "MB-1 [Homo sapiens]" 61.62 226 100.00 100.00 2.67e-34 GB AAA57274 "immunoglobulin-associated signalling molecule [Homo sapiens]" 61.62 226 100.00 100.00 2.67e-34 GB AAA59556 "extracellular domain [Homo sapiens]" 61.62 226 100.00 100.00 2.67e-34 GB AAA59557 "signal transduction via sig in B lymphocytes; putative [Homo sapiens]" 61.62 226 100.00 100.00 2.67e-34 GB AAA60270 "B-cell antigen receptor alpha subunit [Homo sapiens]" 61.62 226 100.00 100.00 3.16e-34 REF NP_001774 "B-cell antigen receptor complex-associated protein alpha chain isoform 1 precursor [Homo sapiens]" 61.62 226 100.00 100.00 2.67e-34 REF NP_067612 "B-cell antigen receptor complex-associated protein alpha chain isoform 2 precursor [Homo sapiens]" 61.62 188 100.00 100.00 8.32e-35 REF XP_001152742 "PREDICTED: B-cell antigen receptor complex-associated protein alpha chain [Pan troglodytes]" 61.62 226 100.00 100.00 2.40e-34 REF XP_002829327 "PREDICTED: B-cell antigen receptor complex-associated protein alpha chain isoform X1 [Pongo abelii]" 61.62 227 100.00 100.00 2.45e-34 REF XP_003779238 "PREDICTED: B-cell antigen receptor complex-associated protein alpha chain isoform X2 [Pongo abelii]" 61.62 189 100.00 100.00 7.04e-35 SP P11912 "RecName: Full=B-cell antigen receptor complex-associated protein alpha chain; AltName: Full=Ig-alpha; AltName: Full=MB-1 membra" 61.62 226 100.00 100.00 2.67e-34 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 19724 cytoplasmic_Ig-beta_polypeptide 100.00 86 100.00 100.00 8.14e-53 BMRB 19725 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 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 '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 0.25 mM '[U-98% 13C; U-98% 15N]' $cytoplasmic_Ig-beta_polypeptide 0.25 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytoplasmic_Ig-alpha_polypeptide 0.3 mM '[U-98% 15N]' $cytoplasmic_Ig-beta_polypeptide 0.3 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-15N_heteroNOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteroNOE' _Sample_label $sample_2 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 HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D CBCANH' '3D HNHA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ig-alpha 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 8.447 0.020 1 2 3 3 GLY HA2 H 4.065 0.020 1 3 3 3 GLY C C 175.022 0.3 1 4 3 3 GLY CA C 45.263 0.3 1 5 3 3 GLY N N 108.617 0.3 1 6 4 4 VAL H H 8.369 0.020 1 7 4 4 VAL HA H 3.702 0.020 1 8 4 4 VAL C C 177.149 0.3 1 9 4 4 VAL CA C 65.984 0.3 1 10 4 4 VAL N N 120.243 0.3 1 11 5 5 ALA H H 8.498 0.020 1 12 5 5 ALA HA H 4.070 0.020 1 13 5 5 ALA C C 180.672 0.3 1 14 5 5 ALA CA C 55.499 0.3 1 15 5 5 ALA CB C 17.840 0.3 1 16 5 5 ALA N N 122.309 0.3 1 17 6 6 GLN H H 7.902 0.020 1 18 6 6 GLN HA H 4.104 0.020 1 19 6 6 GLN C C 179.167 0.3 1 20 6 6 GLN CA C 58.902 0.3 1 21 6 6 GLN CB C 28.210 0.3 1 22 6 6 GLN N N 117.455 0.3 1 23 7 7 LEU H H 8.031 0.020 1 24 7 7 LEU HA H 4.086 0.020 1 25 7 7 LEU CA C 58.072 0.3 1 26 7 7 LEU N N 121.572 0.3 1 27 8 8 ARG H H 8.582 0.020 1 28 8 8 ARG HA H 3.874 0.020 1 29 8 8 ARG C C 179.728 0.3 1 30 8 8 ARG CA C 60.257 0.3 1 31 8 8 ARG N N 118.100 0.3 1 32 9 9 GLU H H 7.678 0.020 1 33 9 9 GLU HA H 4.090 0.020 1 34 9 9 GLU C C 178.593 0.3 1 35 9 9 GLU CA C 58.902 0.3 1 36 9 9 GLU CB C 29.059 0.3 1 37 9 9 GLU N N 119.128 0.3 1 38 10 10 ARG H H 8.018 0.020 1 39 10 10 ARG HA H 4.108 0.020 1 40 10 10 ARG C C 178.453 0.3 1 41 10 10 ARG CA C 58.945 0.3 1 42 10 10 ARG N N 122.018 0.3 1 43 11 11 VAL H H 8.286 0.020 1 44 11 11 VAL HA H 3.442 0.020 1 45 11 11 VAL C C 177.165 0.3 1 46 11 11 VAL CA C 67.174 0.3 1 47 11 11 VAL N N 118.909 0.3 1 48 12 12 LYS H H 7.469 0.020 1 49 12 12 LYS HA H 3.904 0.020 1 50 12 12 LYS C C 180.130 0.3 1 51 12 12 LYS CA C 60.008 0.3 1 52 12 12 LYS CB C 32.515 0.3 1 53 12 12 LYS N N 118.206 0.3 1 54 13 13 THR H H 8.417 0.020 1 55 13 13 THR HA H 4.265 0.020 1 56 13 13 THR CA C 66.399 0.3 1 57 13 13 THR N N 116.593 0.3 1 58 14 14 LEU H H 8.652 0.020 1 59 14 14 LEU CA C 58.238 0.3 1 60 14 14 LEU N N 122.982 0.3 1 61 15 15 ARG H H 8.683 0.020 1 62 15 15 ARG HA H 3.915 0.020 1 63 15 15 ARG C C 179.284 0.3 1 64 15 15 ARG CA C 60.672 0.3 1 65 15 15 ARG N N 118.315 0.3 1 66 16 16 ALA H H 7.587 0.020 1 67 16 16 ALA HA H 4.284 0.020 1 68 16 16 ALA C C 180.934 0.3 1 69 16 16 ALA CA C 55.222 0.3 1 70 16 16 ALA CB C 17.986 0.3 1 71 16 16 ALA N N 120.882 0.3 1 72 17 17 GLN H H 8.516 0.020 1 73 17 17 GLN HA H 4.151 0.020 1 74 17 17 GLN C C 179.152 0.3 1 75 17 17 GLN CA C 59.096 0.3 1 76 17 17 GLN N N 119.306 0.3 1 77 18 18 ASN H H 9.104 0.020 1 78 18 18 ASN HA H 4.476 0.020 1 79 18 18 ASN CA C 55.831 0.3 1 80 18 18 ASN N N 121.148 0.3 1 81 19 19 TYR H H 8.024 0.020 1 82 19 19 TYR HA H 4.390 0.020 1 83 19 19 TYR C C 178.979 0.3 1 84 19 19 TYR CA C 61.341 0.3 1 85 19 19 TYR N N 121.310 0.3 1 86 20 20 GLU H H 7.781 0.020 1 87 20 20 GLU HA H 4.090 0.020 1 88 20 20 GLU C C 180.291 0.3 1 89 20 20 GLU CA C 59.400 0.3 1 90 20 20 GLU CB C 29.244 0.3 1 91 20 20 GLU N N 120.310 0.3 1 92 21 21 LEU H H 8.497 0.020 1 93 21 21 LEU CA C 58.017 0.3 1 94 21 21 LEU N N 121.786 0.3 1 95 22 22 GLU H H 8.816 0.020 1 96 22 22 GLU HA H 3.903 0.020 1 97 22 22 GLU C C 179.912 0.3 1 98 22 22 GLU CA C 60.008 0.3 1 99 22 22 GLU N N 120.441 0.3 1 100 23 23 SER H H 7.840 0.020 1 101 23 23 SER HA H 4.194 0.020 1 102 23 23 SER CA C 61.668 0.3 1 103 23 23 SER CB C 62.540 0.3 1 104 23 23 SER N N 115.486 0.3 1 105 24 24 GLU H H 7.918 0.020 1 106 24 24 GLU HA H 4.234 0.020 1 107 24 24 GLU C C 178.375 0.3 1 108 24 24 GLU CA C 59.262 0.3 1 109 24 24 GLU N N 125.468 0.3 1 110 25 25 VAL H H 8.719 0.020 1 111 25 25 VAL HA H 3.392 0.020 1 112 25 25 VAL C C 177.654 0.3 1 113 25 25 VAL CA C 67.526 0.3 1 114 25 25 VAL N N 120.243 0.3 1 115 26 26 GLN H H 7.740 0.020 1 116 26 26 GLN HA H 3.956 0.020 1 117 26 26 GLN C C 178.608 0.3 1 118 26 26 GLN CA C 59.096 0.3 1 119 26 26 GLN CB C 27.530 0.3 1 120 26 26 GLN N N 117.092 0.3 1 121 27 27 ARG H H 7.996 0.020 1 122 27 27 ARG HA H 4.095 0.020 1 123 27 27 ARG C C 180.192 0.3 1 124 27 27 ARG CA C 59.621 0.3 1 125 27 27 ARG CB C 30.476 0.3 1 126 27 27 ARG N N 120.014 0.3 1 127 28 28 LEU H H 8.805 0.020 1 128 28 28 LEU HA H 4.118 0.020 1 129 28 28 LEU CA C 57.906 0.3 1 130 28 28 LEU N N 121.190 0.3 1 131 29 29 ARG H H 8.904 0.020 1 132 29 29 ARG HA H 3.824 0.020 1 133 29 29 ARG CA C 60.645 0.3 1 134 29 29 ARG N N 119.856 0.3 1 135 30 30 GLU H H 7.870 0.020 1 136 30 30 GLU HA H 4.102 0.020 1 137 30 30 GLU C C 178.810 0.3 1 138 30 30 GLU CA C 59.234 0.3 1 139 30 30 GLU CB C 29.003 0.3 1 140 30 30 GLU N N 120.247 0.3 1 141 31 31 GLN H H 7.981 0.020 1 142 31 31 GLN HA H 4.103 0.020 1 143 31 31 GLN CA C 59.400 0.3 1 144 31 31 GLN N N 121.094 0.3 1 145 32 32 VAL H H 8.704 0.020 1 146 32 32 VAL HA H 3.369 0.020 1 147 32 32 VAL CA C 67.236 0.3 1 148 32 32 VAL N N 119.254 0.3 1 149 33 33 ALA H H 7.960 0.020 1 150 33 33 ALA HA H 4.051 0.020 1 151 33 33 ALA C C 180.549 0.3 1 152 33 33 ALA CA C 55.388 0.3 1 153 33 33 ALA CB C 17.899 0.3 1 154 33 33 ALA N N 123.020 0.3 1 155 34 34 GLN H H 8.103 0.020 1 156 34 34 GLN HA H 4.071 0.020 1 157 34 34 GLN C C 179.105 0.3 1 158 34 34 GLN CA C 58.598 0.3 1 159 34 34 GLN CB C 28.321 0.3 1 160 34 34 GLN N N 118.170 0.3 1 161 35 35 LEU H H 8.309 0.020 1 162 35 35 LEU HA H 4.243 0.020 1 163 35 35 LEU CA C 56.467 0.3 1 164 35 35 LEU N N 119.006 0.3 1 165 36 36 SER H H 8.053 0.020 1 166 36 36 SER HA H 4.415 0.020 1 167 36 36 SER CA C 59.787 0.3 1 168 36 36 SER CB C 63.899 0.3 1 169 36 36 SER N N 113.611 0.3 1 170 37 37 GLY H H 7.940 0.020 1 171 37 37 GLY HA2 H 4.012 0.020 1 172 37 37 GLY C C 174.956 0.3 1 173 37 37 GLY CA C 45.927 0.3 1 174 37 37 GLY N N 109.358 0.3 1 175 38 38 GLY H H 8.266 0.020 1 176 38 38 GLY HA2 H 3.952 0.020 1 177 38 38 GLY C C 174.417 0.3 1 178 38 38 GLY CA C 45.521 0.3 1 179 38 38 GLY N N 108.551 0.3 1 180 40 40 LYS H H 8.300 0.020 1 181 40 40 LYS C C 176.714 0.3 1 182 40 40 LYS CA C 56.490 0.3 1 183 40 40 LYS CB C 32.655 0.3 1 184 40 40 LYS N N 121.763 0.3 1 185 41 41 ARG H H 8.251 0.020 1 186 41 41 ARG HA H 4.217 0.020 1 187 41 41 ARG C C 176.357 0.3 1 188 41 41 ARG CA C 56.633 0.3 1 189 41 41 ARG CB C 30.509 0.3 1 190 41 41 ARG N N 121.354 0.3 1 191 42 42 TRP H H 8.063 0.020 1 192 42 42 TRP HA H 4.647 0.020 1 193 42 42 TRP C C 176.357 0.3 1 194 42 42 TRP CA C 57.463 0.3 1 195 42 42 TRP CB C 29.291 0.3 1 196 42 42 TRP N N 120.874 0.3 1 197 43 43 GLN H H 8.180 0.020 1 198 43 43 GLN HA H 4.144 0.020 1 199 43 43 GLN C C 175.752 0.3 1 200 43 43 GLN CA C 56.412 0.3 1 201 43 43 GLN CB C 29.211 0.3 1 202 43 43 GLN N N 120.958 0.3 1 203 44 44 ASN H H 8.245 0.020 1 204 44 44 ASN HA H 4.571 0.020 1 205 44 44 ASN CA C 53.673 0.3 1 206 44 44 ASN CB C 38.724 0.3 1 207 44 44 ASN N N 118.791 0.3 1 208 45 45 GLU H H 8.439 0.020 1 209 45 45 GLU HA H 4.192 0.020 1 210 45 45 GLU C C 176.699 0.3 1 211 45 45 GLU CA C 57.353 0.3 1 212 45 45 GLU CB C 29.997 0.3 1 213 45 45 GLU N N 121.152 0.3 1 214 46 46 LYS H H 8.224 0.020 1 215 46 46 LYS HA H 4.245 0.020 1 216 46 46 LYS C C 176.622 0.3 1 217 46 46 LYS CA C 56.467 0.3 1 218 46 46 LYS CB C 32.504 0.3 1 219 46 46 LYS N N 120.937 0.3 1 220 47 47 LEU H H 8.058 0.020 1 221 47 47 LEU HA H 4.307 0.020 1 222 47 47 LEU C C 177.741 0.3 1 223 47 47 LEU CA C 55.195 0.3 1 224 47 47 LEU CB C 42.420 0.3 1 225 47 47 LEU N N 121.806 0.3 1 226 48 48 GLY H H 8.285 0.020 1 227 48 48 GLY HA2 H 3.900 0.020 1 228 48 48 GLY C C 174.217 0.3 1 229 48 48 GLY CA C 45.405 0.3 1 230 48 48 GLY N N 109.132 0.3 1 231 49 49 LEU H H 8.072 0.020 1 232 49 49 LEU HA H 4.318 0.020 1 233 49 49 LEU C C 177.124 0.3 1 234 49 49 LEU CA C 55.192 0.3 1 235 49 49 LEU CB C 42.382 0.3 1 236 49 49 LEU N N 121.281 0.3 1 237 50 50 ASP H H 8.414 0.020 1 238 50 50 ASP HA H 4.567 0.020 1 239 50 50 ASP C C 175.940 0.3 1 240 50 50 ASP CA C 54.199 0.3 1 241 50 50 ASP CB C 41.193 0.3 1 242 50 50 ASP N N 120.714 0.3 1 243 51 51 ALA H H 8.198 0.020 1 244 51 51 ALA HA H 4.276 0.020 1 245 51 51 ALA C C 178.127 0.3 1 246 51 51 ALA CA C 52.760 0.3 1 247 51 51 ALA CB C 19.348 0.3 1 248 51 51 ALA N N 124.241 0.3 1 249 52 52 GLY H H 8.406 0.020 1 250 52 52 GLY HA2 H 3.945 0.020 1 251 52 52 GLY C C 174.027 0.3 1 252 52 52 GLY CA C 45.318 0.3 1 253 52 52 GLY N N 107.940 0.3 1 254 53 53 ASP H H 8.190 0.020 1 255 53 53 ASP HA H 4.578 0.020 1 256 53 53 ASP C C 176.311 0.3 1 257 53 53 ASP CA C 54.337 0.3 1 258 53 53 ASP CB C 41.397 0.3 1 259 53 53 ASP N N 120.314 0.3 1 260 54 54 GLU H H 8.430 0.020 1 261 54 54 GLU HA H 4.198 0.020 1 262 54 54 GLU C C 176.084 0.3 1 263 54 54 GLU CA C 56.744 0.3 1 264 54 54 GLU CB C 30.019 0.3 1 265 54 54 GLU N N 120.533 0.3 1 266 55 55 TYR H H 8.160 0.020 1 267 55 55 TYR HA H 4.526 0.020 1 268 55 55 TYR C C 175.628 0.3 1 269 55 55 TYR CA C 57.823 0.3 1 270 55 55 TYR CB C 38.847 0.3 1 271 55 55 TYR N N 120.643 0.3 1 272 56 56 GLU H H 8.181 0.020 1 273 56 56 GLU HA H 4.232 0.020 1 274 56 56 GLU C C 175.705 0.3 1 275 56 56 GLU CA C 56.301 0.3 1 276 56 56 GLU CB C 30.506 0.3 1 277 56 56 GLU N N 122.794 0.3 1 278 57 57 ASP H H 8.276 0.020 1 279 57 57 ASP HA H 4.519 0.020 1 280 57 57 ASP C C 176.450 0.3 1 281 57 57 ASP CA C 54.365 0.3 1 282 57 57 ASP CB C 41.416 0.3 1 283 57 57 ASP N N 121.643 0.3 1 284 58 58 GLU H H 8.492 0.020 1 285 58 58 GLU HA H 4.166 0.020 1 286 58 58 GLU C C 176.493 0.3 1 287 58 58 GLU CA C 57.187 0.3 1 288 58 58 GLU CB C 30.018 0.3 1 289 58 58 GLU N N 122.049 0.3 1 290 59 59 ASN H H 8.513 0.020 1 291 59 59 ASN HA H 4.637 0.020 1 292 59 59 ASN CA C 53.507 0.3 1 293 59 59 ASN CB C 38.734 0.3 1 294 59 59 ASN N N 119.035 0.3 1 295 60 60 LEU H H 7.990 0.020 1 296 60 60 LEU HA H 4.172 0.020 1 297 60 60 LEU C C 177.111 0.3 1 298 60 60 LEU CA C 55.637 0.3 1 299 60 60 LEU CB C 42.169 0.3 1 300 60 60 LEU N N 121.890 0.3 1 301 61 61 TYR H H 8.034 0.020 1 302 61 61 TYR HA H 4.527 0.020 1 303 61 61 TYR C C 175.871 0.3 1 304 61 61 TYR CA C 57.667 0.3 1 305 61 61 TYR CB C 38.364 0.3 1 306 61 61 TYR N N 119.111 0.3 1 307 62 62 GLU H H 8.136 0.020 1 308 62 62 GLU HA H 4.218 0.020 1 309 62 62 GLU C C 176.776 0.3 1 310 62 62 GLU CA C 56.910 0.3 1 311 62 62 GLU N N 122.316 0.3 1 312 63 63 GLY H H 8.136 0.020 1 313 63 63 GLY HA2 H 3.888 0.020 1 314 63 63 GLY C C 173.916 0.3 1 315 63 63 GLY CA C 45.358 0.3 1 316 63 63 GLY N N 109.501 0.3 1 317 64 64 LEU H H 7.945 0.020 1 318 64 64 LEU HA H 4.332 0.020 1 319 64 64 LEU C C 176.749 0.3 1 320 64 64 LEU CA C 55.029 0.3 1 321 64 64 LEU CB C 42.616 0.3 1 322 64 64 LEU N N 120.937 0.3 1 323 65 65 ASN H H 8.545 0.020 1 324 65 65 ASN HA H 4.707 0.020 1 325 65 65 ASN CA C 52.982 0.3 1 326 65 65 ASN CB C 38.591 0.3 1 327 65 65 ASN N N 119.847 0.3 1 328 66 66 LEU H H 8.319 0.020 1 329 66 66 LEU HA H 4.291 0.020 1 330 66 66 LEU C C 177.346 0.3 1 331 66 66 LEU CA C 55.416 0.3 1 332 66 66 LEU CB C 42.091 0.3 1 333 66 66 LEU N N 122.995 0.3 1 334 67 67 ASP H H 8.285 0.020 1 335 67 67 ASP HA H 4.563 0.020 1 336 67 67 ASP C C 176.117 0.3 1 337 67 67 ASP CA C 54.657 0.3 1 338 67 67 ASP CB C 41.039 0.3 1 339 67 67 ASP N N 120.146 0.3 1 340 68 68 ASP H H 8.137 0.020 1 341 68 68 ASP HA H 4.614 0.020 1 342 68 68 ASP C C 176.559 0.3 1 343 68 68 ASP CA C 54.475 0.3 1 344 68 68 ASP CB C 41.156 0.3 1 345 68 68 ASP N N 120.293 0.3 1 346 69 69 CYS H H 8.354 0.020 1 347 69 69 CYS HA H 4.478 0.020 1 348 69 69 CYS C C 175.195 0.3 1 349 69 69 CYS CA C 59.068 0.3 1 350 69 69 CYS CB C 27.802 0.3 1 351 69 69 CYS N N 119.658 0.3 1 352 70 70 SER H H 8.435 0.020 1 353 70 70 SER HA H 4.352 0.020 1 354 70 70 SER CA C 59.427 0.3 1 355 70 70 SER CB C 63.353 0.3 1 356 70 70 SER N N 118.083 0.3 1 357 71 71 MET H H 8.194 0.020 1 358 71 71 MET HA H 4.386 0.020 1 359 71 71 MET C C 175.954 0.3 1 360 71 71 MET CA C 56.080 0.3 1 361 71 71 MET CB C 32.232 0.3 1 362 71 71 MET N N 121.223 0.3 1 363 72 72 TYR H H 7.960 0.020 1 364 72 72 TYR HA H 4.531 0.020 1 365 72 72 TYR C C 175.883 0.3 1 366 72 72 TYR CA C 58.017 0.3 1 367 72 72 TYR CB C 38.582 0.3 1 368 72 72 TYR N N 119.978 0.3 1 369 73 73 GLU H H 8.159 0.020 1 370 73 73 GLU HA H 4.203 0.020 1 371 73 73 GLU C C 175.997 0.3 1 372 73 73 GLU CA C 56.827 0.3 1 373 73 73 GLU CB C 30.455 0.3 1 374 73 73 GLU N N 121.919 0.3 1 375 74 74 ASP H H 8.324 0.020 1 376 74 74 ASP HA H 4.578 0.020 1 377 74 74 ASP C C 177.082 0.3 1 378 74 74 ASP CA C 54.448 0.3 1 379 74 74 ASP CB C 40.983 0.3 1 380 74 74 ASP N N 121.250 0.3 1 381 75 75 ILE H H 8.117 0.020 1 382 75 75 ILE HA H 4.149 0.020 1 383 75 75 ILE C C 177.026 0.3 1 384 75 75 ILE CA C 62.127 0.3 1 385 75 75 ILE CB C 38.531 0.3 1 386 75 75 ILE N N 121.181 0.3 1 387 76 76 SER H H 8.364 0.020 1 388 76 76 SER HA H 4.336 0.020 1 389 76 76 SER CA C 59.427 0.3 1 390 76 76 SER CB C 63.343 0.3 1 391 76 76 SER N N 118.190 0.3 1 392 77 77 ARG H H 8.087 0.020 1 393 77 77 ARG HA H 4.267 0.020 1 394 77 77 ARG C C 176.994 0.3 1 395 77 77 ARG CA C 56.716 0.3 1 396 77 77 ARG CB C 30.274 0.3 1 397 77 77 ARG N N 122.162 0.3 1 398 78 78 GLY H H 8.194 0.020 1 399 78 78 GLY HA2 H 3.947 0.020 1 400 78 78 GLY C C 174.368 0.3 1 401 78 78 GLY CA C 45.440 0.3 1 402 78 78 GLY N N 108.499 0.3 1 403 79 79 LEU H H 8.068 0.020 1 404 79 79 LEU HA H 4.322 0.020 1 405 79 79 LEU C C 177.677 0.3 1 406 79 79 LEU CA C 55.222 0.3 1 407 79 79 LEU CB C 42.263 0.3 1 408 79 79 LEU N N 121.291 0.3 1 409 80 80 GLN H H 8.396 0.020 1 410 80 80 GLN HA H 4.303 0.020 1 411 80 80 GLN C C 176.491 0.3 1 412 80 80 GLN CA C 56.163 0.3 1 413 80 80 GLN CB C 29.211 0.3 1 414 80 80 GLN N N 120.592 0.3 1 415 81 81 GLY H H 8.402 0.020 1 416 81 81 GLY HA2 H 3.963 0.020 1 417 81 81 GLY C C 174.154 0.3 1 418 81 81 GLY CA C 45.346 0.3 1 419 81 81 GLY N N 109.727 0.3 1 420 82 82 THR H H 7.994 0.020 1 421 82 82 THR HA H 4.304 0.020 1 422 82 82 THR C C 174.314 0.3 1 423 82 82 THR CA C 61.807 0.3 1 424 82 82 THR CB C 69.946 0.3 1 425 82 82 THR N N 113.420 0.3 1 426 83 83 TYR H H 8.254 0.020 1 427 83 83 TYR HA H 4.520 0.020 1 428 83 83 TYR C C 175.426 0.3 1 429 83 83 TYR CA C 58.044 0.3 1 430 83 83 TYR CB C 38.655 0.3 1 431 83 83 TYR N N 122.547 0.3 1 432 84 84 GLN H H 8.129 0.020 1 433 84 84 GLN HA H 4.254 0.020 1 434 84 84 GLN C C 174.911 0.3 1 435 84 84 GLN CA C 55.471 0.3 1 436 84 84 GLN CB C 29.873 0.3 1 437 84 84 GLN N N 122.271 0.3 1 438 85 85 ASP H H 8.324 0.020 1 439 85 85 ASP HA H 4.596 0.020 1 440 85 85 ASP C C 176.575 0.3 1 441 85 85 ASP CA C 54.116 0.3 1 442 85 85 ASP CB C 41.217 0.3 1 443 85 85 ASP N N 122.129 0.3 1 444 86 86 VAL H H 8.179 0.020 1 445 86 86 VAL HA H 4.105 0.020 1 446 86 86 VAL C C 176.963 0.3 1 447 86 86 VAL CA C 62.747 0.3 1 448 86 86 VAL CB C 32.175 0.3 1 449 86 86 VAL N N 120.365 0.3 1 450 87 87 GLY H H 8.508 0.020 1 451 87 87 GLY HA2 H 3.949 0.020 1 452 87 87 GLY C C 174.423 0.3 1 453 87 87 GLY CA C 45.474 0.3 1 454 87 87 GLY N N 111.531 0.3 1 455 88 88 SER H H 8.105 0.020 1 456 88 88 SER HA H 4.427 0.020 1 457 88 88 SER C C 174.470 0.3 1 458 88 88 SER CA C 58.376 0.3 1 459 88 88 SER CB C 63.775 0.3 1 460 88 88 SER N N 115.421 0.3 1 461 89 89 LEU H H 8.162 0.020 1 462 89 89 LEU HA H 4.335 0.020 1 463 89 89 LEU C C 176.938 0.3 1 464 89 89 LEU CA C 55.250 0.3 1 465 89 89 LEU CB C 42.386 0.3 1 466 89 89 LEU N N 123.363 0.3 1 467 90 90 ASN H H 8.453 0.020 1 468 90 90 ASN HA H 4.740 0.020 1 469 90 90 ASN CA C 53.037 0.3 1 470 90 90 ASN CB C 38.719 0.3 1 471 90 90 ASN N N 119.805 0.3 1 472 91 91 ILE H H 8.112 0.020 1 473 91 91 ILE HA H 4.151 0.020 1 474 91 91 ILE C C 176.699 0.3 1 475 91 91 ILE CA C 61.560 0.3 1 476 91 91 ILE CB C 38.526 0.3 1 477 91 91 ILE N N 120.983 0.3 1 478 92 92 GLY H H 8.433 0.020 1 479 92 92 GLY HA2 H 3.947 0.020 1 480 92 92 GLY C C 173.829 0.3 1 481 92 92 GLY CA C 45.172 0.3 1 482 92 92 GLY N N 112.062 0.3 1 483 93 93 ASP H H 8.175 0.020 1 484 93 93 ASP HA H 4.623 0.020 1 485 93 93 ASP C C 176.363 0.3 1 486 93 93 ASP CA C 54.309 0.3 1 487 93 93 ASP CB C 41.184 0.3 1 488 93 93 ASP N N 120.685 0.3 1 489 94 94 VAL H H 8.049 0.020 1 490 94 94 VAL HA H 4.063 0.020 1 491 94 94 VAL C C 176.017 0.3 1 492 94 94 VAL CA C 62.388 0.3 1 493 94 94 VAL CB C 32.649 0.3 1 494 94 94 VAL N N 120.386 0.3 1 495 95 95 GLN H H 8.485 0.020 1 496 95 95 GLN HA H 4.338 0.020 1 497 95 95 GLN C C 175.678 0.3 1 498 95 95 GLN CA C 55.527 0.3 1 499 95 95 GLN CB C 29.285 0.3 1 500 95 95 GLN N N 124.229 0.3 1 501 96 96 LEU H H 8.267 0.020 1 502 96 96 LEU HA H 4.320 0.020 1 503 96 96 LEU C C 177.211 0.3 1 504 96 96 LEU CA C 55.056 0.3 1 505 96 96 LEU CB C 42.561 0.3 1 506 96 96 LEU N N 124.062 0.3 1 507 97 97 GLU H H 8.355 0.020 1 508 97 97 GLU HA H 4.261 0.020 1 509 97 97 GLU C C 175.885 0.3 1 510 97 97 GLU CA C 56.384 0.3 1 511 97 97 GLU CB C 30.264 0.3 1 512 97 97 GLU N N 121.811 0.3 1 513 98 98 LYS H H 8.315 0.020 1 514 98 98 LYS HA H 4.584 0.020 1 515 98 98 LYS C C 173.516 0.3 1 516 98 98 LYS CA C 53.895 0.3 1 517 98 98 LYS CB C 32.485 0.3 1 518 98 98 LYS N N 124.210 0.3 1 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . 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 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 -0.24 . 4 VAL 0.37 . 5 ALA 0.65 . 6 GLN 0.67 . 7 LEU 0.78 . 8 ARG 0.65 . 9 GLU 0.67 . 10 ARG 0.65 . 11 VAL 0.78 . 12 LYS 0.69 . 13 THR 0.69 . 14 LEU 0.85 . 15 ARG 0.75 . 16 ALA 0.62 . 17 GLN 0.71 . 18 ASN 0.73 . 19 TYR 0.44 . 20 GLU 0.65 . 21 LEU 0.90 . 22 GLU 0.83 . 23 SER 0.73 . 24 GLU 0.85 . 25 VAL 0.87 . 26 GLN 0.71 . 27 ARG 0.80 . 28 LEU 0.92 . 29 ARG 0.84 . 30 GLU 0.69 . 31 GLN 0.66 . 32 VAL 0.77 . 33 ALA 0.75 . 34 GLN 0.76 . 35 LEU 0.69 . 36 SER 0.75 . 37 GLY 0.48 . 38 GLY 0.55 . 40 LYS 0.47 . 41 ARG 0.45 . 42 TRP 0.43 . 43 GLN 0.59 . 44 ASN 0.40 . 45 GLU 0.33 . 46 LYS 0.37 . 47 LEU 0.23 . 48 GLY 0.16 . 50 ASP 0.11 . 51 ALA 0.15 . 52 GLY 0.08 . 53 ASP 0.18 . 54 GLU 0.16 . 55 TYR 0.13 . 56 GLU 0.27 . 57 ASP 0.25 . 58 GLU 0.29 . 59 ASN 0.33 . 61 TYR 0.23 . 62 GLU 0.16 . 63 GLY 0.16 . 64 LEU 0.21 . 65 ASN 0.14 . 66 LEU 0.07 . 67 ASP 0.11 . 68 ASP 0.16 . 69 CYS 0.07 . 70 SER 0.22 . 71 MET 0.24 . 72 TYR 0.18 . 73 GLU 0.24 . 74 ASP 0.14 . 75 ILE 0.21 . 76 SER 0.18 . 77 ARG 0.18 . 78 GLY 0.12 . 80 GLN -0.10 . 81 GLY -0.17 . 82 THR -0.08 . 83 TYR -0.04 . 84 GLN -0.03 . 85 ASP -0.22 . 86 VAL -0.02 . 87 GLY -0.08 . 88 SER -0.18 . 89 LEU -0.37 . 90 ASN -0.40 . 91 ILE -0.35 . 92 GLY -0.34 . 93 ASP -0.17 . 94 VAL -0.56 . 95 GLN -0.63 . 96 LEU -0.72 . 97 GLU -1.06 . 98 LYS -1.62 . stop_ save_