data_19724 ####################### # 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-beta (CD79b) in a Heterodimeric Construct ; _BMRB_accession_number 19724 _BMRB_flat_file_name bmr19724.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" 249 "13C chemical shifts" 119 "15N chemical shifts" 83 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' 19725 'Ig-alpha YE variant Ig-beta construct' stop_ _Original_release_date 2014-02-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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_2 _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 na _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 substituted by 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 19723 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 19723 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 0.5 mM 'natural abundance' $cytoplasmic_Ig-beta_polypeptide 0.5 mM '[U-98% 13C; U-98% 15N]' '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 0.25 mM 'natural abundance' $cytoplasmic_Ig-beta_polypeptide 0.25 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytoplasmic_Ig-alpha_polypeptide 0.3 mM 'natural abundance' $cytoplasmic_Ig-beta_polypeptide 0.3 mM '[U-98% 15N]' '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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'TCI cryprobe' 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_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_2D_1H-15N_heteroNOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteroNOE' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 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 CBCA(CO)NH' '3D CBCANH' '3D 1H-15N NOESY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 2' _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 8.505 0.020 1 2 3 3 GLY HA2 H 4.128 0.020 1 3 3 3 GLY HA3 H 4.128 0.020 1 4 3 3 GLY CA C 44.978 0.3 1 5 3 3 GLY N N 108.783 0.3 1 6 4 4 VAL H H 8.333 0.020 1 7 4 4 VAL HA H 3.810 0.020 1 8 4 4 VAL HB H 2.097 0.020 1 9 4 4 VAL CA C 65.214 0.3 1 10 4 4 VAL N N 119.355 0.3 1 11 5 5 ASP H H 8.429 0.020 1 12 5 5 ASP HA H 4.387 0.020 1 13 5 5 ASP HB2 H 2.589 0.020 2 14 5 5 ASP HB3 H 2.681 0.020 2 15 5 5 ASP CA C 56.985 0.3 1 16 5 5 ASP N N 120.329 0.3 1 17 6 6 GLU H H 8.312 0.020 1 18 6 6 GLU HA H 4.107 0.020 1 19 6 6 GLU CA C 59.450 0.3 1 20 6 6 GLU N N 121.386 0.3 1 21 7 7 LEU H H 8.036 0.020 1 22 7 7 LEU HA H 4.262 0.020 1 23 7 7 LEU CA C 57.559 0.3 1 24 7 7 LEU N N 122.115 0.3 1 25 8 8 GLN H H 8.668 0.020 1 26 8 8 GLN HA H 3.809 0.020 1 27 8 8 GLN CA C 58.390 0.3 1 28 8 8 GLN N N 119.206 0.3 1 29 9 9 ALA H H 7.729 0.020 1 30 9 9 ALA HA H 4.240 0.020 1 31 9 9 ALA HB H 1.503 0.020 1 32 9 9 ALA CA C 54.905 0.3 1 33 9 9 ALA N N 119.938 0.3 1 34 10 10 GLU H H 7.733 0.020 1 35 10 10 GLU HA H 4.079 0.020 1 36 10 10 GLU CA C 59.623 0.3 1 37 10 10 GLU N N 121.029 0.3 1 38 11 11 VAL H H 8.417 0.020 1 39 11 11 VAL HA H 3.389 0.020 1 40 11 11 VAL HB H 2.218 0.020 1 41 11 11 VAL N N 120.244 0.3 1 42 12 12 ASP H H 8.525 0.020 1 43 12 12 ASP HA H 4.314 0.020 1 44 12 12 ASP HB2 H 2.748 0.020 1 45 12 12 ASP HB3 H 2.748 0.020 1 46 12 12 ASP CA C 57.989 0.3 1 47 12 12 ASP N N 120.061 0.3 1 48 13 13 GLN H H 7.892 0.020 1 49 13 13 GLN HA H 4.175 0.020 1 50 13 13 GLN CA C 58.935 0.3 1 51 13 13 GLN N N 120.024 0.3 1 52 14 14 LEU H H 8.630 0.020 1 53 14 14 LEU HA H 4.065 0.020 1 54 14 14 LEU CA C 57.931 0.3 1 55 14 14 LEU N N 120.970 0.3 1 56 15 15 GLN H H 9.197 0.020 1 57 15 15 GLN HA H 3.990 0.020 1 58 15 15 GLN CA C 58.849 0.3 1 59 15 15 GLN N N 121.639 0.3 1 60 16 16 ASP H H 7.955 0.020 1 61 16 16 ASP HA H 4.609 0.020 1 62 16 16 ASP HB2 H 2.780 0.020 2 63 16 16 ASP HB3 H 2.940 0.020 2 64 16 16 ASP CA C 57.702 0.3 1 65 16 16 ASP N N 122.211 0.3 1 66 17 17 GLU H H 8.316 0.020 1 67 17 17 GLU HA H 4.162 0.020 1 68 17 17 GLU N N 122.026 0.3 1 69 18 18 ASN H H 8.553 0.020 1 70 18 18 ASN HA H 4.284 0.020 1 71 18 18 ASN HB2 H 2.821 0.020 2 72 18 18 ASN HB3 H 3.408 0.020 2 73 18 18 ASN CA C 57.989 0.3 1 74 18 18 ASN N N 120.286 0.3 1 75 19 19 TYR H H 8.193 0.020 1 76 19 19 TYR HA H 4.253 0.020 1 77 19 19 TYR HB2 H 3.225 0.020 2 78 19 19 TYR HB3 H 3.290 0.020 2 79 19 19 TYR HD1 H 7.231 0.020 1 80 19 19 TYR HD2 H 7.231 0.020 1 81 19 19 TYR CA C 60.918 0.3 1 82 19 19 TYR N N 118.302 0.3 1 83 20 20 ALA H H 8.125 0.020 1 84 20 20 ALA HA H 4.118 0.020 1 85 20 20 ALA HB H 1.591 0.020 1 86 20 20 ALA N N 123.546 0.3 1 87 21 21 LEU H H 8.756 0.020 1 88 21 21 LEU HA H 4.002 0.020 1 89 21 21 LEU CA C 58.074 0.3 1 90 21 21 LEU N N 121.040 0.3 1 91 22 22 LYS H H 8.541 0.020 1 92 22 22 LYS CA C 60.801 0.3 1 93 22 22 LYS N N 119.500 0.3 1 94 23 23 THR H H 8.021 0.020 1 95 23 23 THR HA H 3.897 0.020 1 96 23 23 THR HG2 H 1.156 0.020 1 97 23 23 THR CA C 66.579 0.3 1 98 23 23 THR N N 117.249 0.3 1 99 24 24 LYS H H 7.920 0.020 1 100 24 24 LYS HA H 4.100 0.020 1 101 24 24 LYS CA C 59.566 0.3 1 102 24 24 LYS N N 123.542 0.3 1 103 25 25 VAL H H 8.656 0.020 1 104 25 25 VAL HA H 3.427 0.020 1 105 25 25 VAL HB H 2.074 0.020 1 106 25 25 VAL CA C 67.427 0.3 1 107 25 25 VAL N N 118.997 0.3 1 108 26 26 ALA H H 7.784 0.020 1 109 26 26 ALA HA H 4.037 0.020 1 110 26 26 ALA HB H 1.525 0.020 1 111 26 26 ALA CA C 55.494 0.3 1 112 26 26 ALA N N 120.869 0.3 1 113 27 27 GLN H H 8.162 0.020 1 114 27 27 GLN HA H 4.031 0.020 1 115 27 27 GLN CA C 58.750 0.3 1 116 27 27 GLN N N 117.698 0.3 1 117 28 28 LEU H H 8.562 0.020 1 118 28 28 LEU N N 121.757 0.3 1 119 29 29 ARG H H 9.002 0.020 1 120 29 29 ARG HA H 3.865 0.020 1 121 29 29 ARG CA C 60.426 0.3 1 122 29 29 ARG N N 119.783 0.3 1 123 30 30 LYS H H 7.532 0.020 1 124 30 30 LYS HA H 4.098 0.020 1 125 30 30 LYS CA C 58.792 0.3 1 126 30 30 LYS N N 118.757 0.3 1 127 31 31 LYS H H 7.721 0.020 1 128 31 31 LYS N N 120.869 0.3 1 129 32 32 VAL H H 8.383 0.020 1 130 32 32 VAL HA H 3.381 0.020 1 131 32 32 VAL CA C 67.537 0.3 1 132 32 32 VAL N N 118.783 0.3 1 133 33 33 GLU H H 8.089 0.020 1 134 33 33 GLU N N 121.180 0.3 1 135 34 34 LYS H H 7.993 0.020 1 136 34 34 LYS CA C 58.799 0.3 1 137 34 34 LYS N N 119.596 0.3 1 138 35 35 LEU H H 8.205 0.020 1 139 35 35 LEU HA H 4.229 0.020 1 140 35 35 LEU CA C 56.469 0.3 1 141 35 35 LEU N N 118.500 0.3 1 142 36 36 SER H H 8.039 0.020 1 143 36 36 SER HA H 4.440 0.020 1 144 36 36 SER CA C 59.702 0.3 1 145 36 36 SER N N 113.611 0.3 1 146 37 37 GLY H H 7.887 0.020 1 147 37 37 GLY HA2 H 4.051 0.020 1 148 37 37 GLY HA3 H 4.051 0.020 1 149 37 37 GLY CA C 45.673 0.3 1 150 37 37 GLY N N 109.347 0.3 1 151 38 38 GLY H H 8.225 0.020 1 152 38 38 GLY HA2 H 3.978 0.020 1 153 38 38 GLY CA C 45.348 0.3 1 154 38 38 GLY N N 108.481 0.3 1 155 39 39 ASP H H 8.370 0.020 1 156 39 39 ASP HA H 4.601 0.020 1 157 39 39 ASP HB2 H 2.615 0.020 2 158 39 39 ASP HB3 H 2.666 0.020 2 159 39 39 ASP CA C 54.269 0.3 1 160 39 39 ASP CB C 41.196 0.3 1 161 39 39 ASP N N 120.377 0.3 1 162 40 40 LYS H H 8.273 0.020 1 163 40 40 LYS HA H 4.307 0.020 1 164 40 40 LYS HB2 H 1.767 0.020 1 165 40 40 LYS CA C 56.255 0.3 1 166 40 40 LYS CB C 32.895 0.3 1 167 40 40 LYS N N 121.409 0.3 1 168 41 41 ASP H H 8.372 0.020 1 169 41 41 ASP HA H 4.615 0.020 1 170 41 41 ASP CA C 54.299 0.3 1 171 41 41 ASP CB C 41.158 0.3 1 172 41 41 ASP N N 121.436 0.3 1 173 42 42 ASP H H 8.375 0.020 1 174 42 42 ASP HA H 4.615 0.020 1 175 42 42 ASP HB2 H 2.669 0.020 1 176 42 42 ASP CA C 54.423 0.3 1 177 42 42 ASP CB C 40.998 0.3 1 178 42 42 ASP N N 122.200 0.3 1 179 43 43 SER H H 8.359 0.020 1 180 43 43 SER HA H 4.336 0.020 1 181 43 43 SER HB2 H 3.902 0.020 1 182 43 43 SER HB3 H 3.902 0.020 1 183 43 43 SER CA C 59.329 0.3 1 184 43 43 SER CB C 63.585 0.3 1 185 43 43 SER N N 116.446 0.3 1 186 44 44 LYS H H 8.210 0.020 1 187 44 44 LYS HA H 4.324 0.020 1 188 44 44 LYS HB2 H 1.747 0.020 2 189 44 44 LYS HB3 H 1.879 0.020 2 190 44 44 LYS CA C 56.129 0.3 1 191 44 44 LYS CB C 32.575 0.3 1 192 44 44 LYS N N 122.542 0.3 1 193 45 45 ALA H H 8.122 0.020 1 194 45 45 ALA HA H 4.266 0.020 1 195 45 45 ALA HB H 1.377 0.020 1 196 45 45 ALA CA C 52.928 0.3 1 197 45 45 ALA CB C 19.000 0.3 1 198 45 45 ALA N N 124.553 0.3 1 199 46 46 GLY H H 8.460 0.020 1 200 46 46 GLY HA2 H 3.939 0.020 1 201 46 46 GLY HA3 H 3.939 0.020 1 202 46 46 GLY CA C 45.409 0.3 1 203 46 46 GLY N N 108.411 0.3 1 204 47 47 MET H H 8.136 0.020 1 205 47 47 MET HA H 4.478 0.020 1 206 47 47 MET CA C 55.461 0.3 1 207 47 47 MET CB C 32.900 0.3 1 208 47 47 MET N N 119.537 0.3 1 209 48 48 GLU H H 8.549 0.020 1 210 48 48 GLU HA H 4.257 0.020 1 211 48 48 GLU CA C 56.756 0.3 1 212 48 48 GLU CB C 30.156 0.3 1 213 48 48 GLU N N 121.895 0.3 1 214 49 49 GLU H H 8.417 0.020 1 215 49 49 GLU HA H 4.214 0.020 1 216 49 49 GLU CA C 56.413 0.3 1 217 49 49 GLU CB C 30.385 0.3 1 218 49 49 GLU N N 121.708 0.3 1 219 50 50 ASP H H 8.341 0.020 1 220 50 50 ASP HA H 4.540 0.020 1 221 50 50 ASP HB2 H 2.603 0.020 1 222 50 50 ASP HB3 H 2.603 0.020 1 223 50 50 ASP CA C 54.184 0.3 1 224 50 50 ASP CB C 41.229 0.3 1 225 50 50 ASP N N 121.286 0.3 1 226 51 51 HIS H H 8.447 0.020 1 227 51 51 HIS HA H 4.701 0.020 1 228 51 51 HIS CA C 55.525 0.3 1 229 51 51 HIS CB C 29.371 0.3 1 230 51 51 HIS N N 120.447 0.3 1 231 52 52 THR H H 8.224 0.020 1 232 52 52 THR HA H 4.170 0.020 1 233 52 52 THR HB H 4.051 0.020 1 234 52 52 THR HG2 H 1.060 0.020 1 235 52 52 THR CA C 62.826 0.3 1 236 52 52 THR CB C 69.504 0.3 1 237 52 52 THR N N 115.832 0.3 1 238 53 53 TYR H H 8.279 0.020 1 239 53 53 TYR HA H 4.559 0.020 1 240 53 53 TYR HB2 H 2.921 0.020 2 241 53 53 TYR HB3 H 3.054 0.020 2 242 53 53 TYR HD1 H 7.094 0.020 1 243 53 53 TYR HD2 H 7.094 0.020 1 244 53 53 TYR CA C 57.907 0.3 1 245 53 53 TYR CB C 38.475 0.3 1 246 53 53 TYR N N 122.088 0.3 1 247 54 54 GLU H H 8.260 0.020 1 248 54 54 GLU HA H 4.235 0.020 1 249 54 54 GLU HB2 H 2.021 0.020 2 250 54 54 GLU HB3 H 1.891 0.020 2 251 54 54 GLU HG2 H 2.185 0.020 1 252 54 54 GLU HG3 H 2.185 0.020 1 253 54 54 GLU CA C 56.633 0.3 1 254 54 54 GLU CB C 30.324 0.3 1 255 54 54 GLU N N 123.093 0.3 1 256 55 55 GLY H H 8.001 0.020 1 257 55 55 GLY HA2 H 3.887 0.020 1 258 55 55 GLY HA3 H 3.887 0.020 1 259 55 55 GLY CA C 45.359 0.3 1 260 55 55 GLY N N 109.330 0.3 1 261 56 56 LEU H H 8.015 0.020 1 262 56 56 LEU HA H 4.362 0.020 1 263 56 56 LEU HB2 H 1.566 0.020 1 264 56 56 LEU HB3 H 1.566 0.020 1 265 56 56 LEU CA C 54.974 0.3 1 266 56 56 LEU CB C 42.705 0.3 1 267 56 56 LEU N N 120.992 0.3 1 268 57 57 ASP H H 8.457 0.020 1 269 57 57 ASP HA H 4.611 0.020 1 270 57 57 ASP HB2 H 2.572 0.020 2 271 57 57 ASP HB3 H 2.697 0.020 2 272 57 57 ASP CA C 54.128 0.3 1 273 57 57 ASP CB C 40.827 0.3 1 274 57 57 ASP N N 121.420 0.3 1 275 58 58 ILE H H 7.980 0.020 1 276 58 58 ILE HA H 4.113 0.020 1 277 58 58 ILE HB H 1.833 0.020 1 278 58 58 ILE CA C 61.282 0.3 1 279 58 58 ILE CB C 38.958 0.3 1 280 58 58 ILE N N 120.291 0.3 1 281 59 59 ASP H H 8.380 0.020 1 282 59 59 ASP HA H 4.595 0.020 1 283 59 59 ASP HB2 H 2.610 0.020 2 284 59 59 ASP HB3 H 2.719 0.020 2 285 59 59 ASP CA C 54.424 0.3 1 286 59 59 ASP CB C 40.994 0.3 1 287 59 59 ASP N N 123.558 0.3 1 288 60 60 GLN H H 8.411 0.020 1 289 60 60 GLN HA H 4.344 0.020 1 290 60 60 GLN HB2 H 1.968 0.020 2 291 60 60 GLN HB3 H 2.192 0.020 2 292 60 60 GLN CA C 56.154 0.3 1 293 60 60 GLN CB C 29.157 0.3 1 294 60 60 GLN N N 121.612 0.3 1 295 61 61 THR H H 8.263 0.020 1 296 61 61 THR HA H 4.210 0.020 1 297 61 61 THR HG2 H 1.183 0.020 1 298 61 61 THR CA C 62.560 0.3 1 299 61 61 THR CB C 69.670 0.3 1 300 61 61 THR N N 114.666 0.3 1 301 62 62 ALA H H 8.168 0.020 1 302 62 62 ALA HA H 4.342 0.020 1 303 62 62 ALA HB H 1.325 0.020 1 304 62 62 ALA CA C 52.546 0.3 1 305 62 62 ALA CB C 19.259 0.3 1 306 62 62 ALA N N 126.339 0.3 1 307 63 63 THR H H 8.064 0.020 1 308 63 63 THR HA H 4.286 0.020 1 309 63 63 THR HG2 H 1.123 0.020 1 310 63 63 THR CA C 61.631 0.3 1 311 63 63 THR CB C 69.974 0.3 1 312 63 63 THR N N 113.164 0.3 1 313 64 64 TYR H H 8.203 0.020 1 314 64 64 TYR HA H 4.525 0.020 1 315 64 64 TYR HB2 H 2.923 0.020 2 316 64 64 TYR HB3 H 3.022 0.020 2 317 64 64 TYR CA C 58.155 0.3 1 318 64 64 TYR CB C 38.713 0.3 1 319 64 64 TYR N N 122.243 0.3 1 320 65 65 GLU H H 8.260 0.020 1 321 65 65 GLU HA H 4.187 0.020 1 322 65 65 GLU CA C 56.745 0.3 1 323 65 65 GLU CB C 30.436 0.3 1 324 65 65 GLU N N 121.826 0.3 1 325 66 66 ASP H H 8.275 0.020 1 326 66 66 ASP HA H 4.547 0.020 1 327 66 66 ASP CA C 54.432 0.3 1 328 66 66 ASP CB C 41.130 0.3 1 329 66 66 ASP N N 121.339 0.3 1 330 67 67 ILE H H 8.022 0.020 1 331 67 67 ILE HA H 4.100 0.020 1 332 67 67 ILE HB H 1.867 0.020 1 333 67 67 ILE CA C 61.646 0.3 1 334 67 67 ILE CB C 38.476 0.3 1 335 67 67 ILE N N 120.826 0.3 1 336 68 68 VAL H H 8.183 0.020 1 337 68 68 VAL HA H 4.032 0.020 1 338 68 68 VAL HB H 2.044 0.020 1 339 68 68 VAL HG1 H 0.894 0.020 1 340 68 68 VAL HG2 H 0.894 0.020 1 341 68 68 VAL CA C 63.247 0.3 1 342 68 68 VAL CB C 32.363 0.3 1 343 68 68 VAL N N 123.596 0.3 1 344 69 69 THR H H 8.133 0.020 1 345 69 69 THR HA H 4.249 0.020 1 346 69 69 THR HB H 4.137 0.020 1 347 69 69 THR HG2 H 1.169 0.020 1 348 69 69 THR CA C 62.440 0.3 1 349 69 69 THR CB C 69.412 0.3 1 350 69 69 THR N N 117.928 0.3 1 351 70 70 LEU H H 8.149 0.020 1 352 70 70 LEU HA H 4.324 0.020 1 353 70 70 LEU HB2 H 1.620 0.020 2 354 70 70 LEU HB3 H 1.567 0.020 2 355 70 70 LEU CA C 55.401 0.3 1 356 70 70 LEU CB C 42.332 0.3 1 357 70 70 LEU N N 124.494 0.3 1 358 71 71 ARG H H 8.364 0.020 1 359 71 71 ARG HA H 4.374 0.020 1 360 71 71 ARG CA C 56.168 0.3 1 361 71 71 ARG CB C 30.512 0.3 1 362 71 71 ARG N N 121.853 0.3 1 363 72 72 THR H H 8.120 0.020 1 364 72 72 THR HA H 4.273 0.020 1 365 72 72 THR HG2 H 1.187 0.020 1 366 72 72 THR CA C 62.265 0.3 1 367 72 72 THR CB C 69.732 0.3 1 368 72 72 THR N N 114.564 0.3 1 369 73 73 GLY H H 8.419 0.020 1 370 73 73 GLY HA2 H 3.948 0.020 1 371 73 73 GLY HA3 H 3.948 0.020 1 372 73 73 GLY CA C 45.264 0.3 1 373 73 73 GLY N N 111.050 0.3 1 374 74 74 GLU H H 8.168 0.020 1 375 74 74 GLU HA H 4.258 0.020 1 376 74 74 GLU HB2 H 1.883 0.020 2 377 74 74 GLU HB3 H 1.985 0.020 2 378 74 74 GLU HG2 H 2.184 0.020 1 379 74 74 GLU CA C 56.397 0.3 1 380 74 74 GLU CB C 30.442 0.3 1 381 74 74 GLU N N 120.682 0.3 1 382 75 75 VAL H H 8.198 0.020 1 383 75 75 VAL HA H 3.985 0.020 1 384 75 75 VAL HG1 H 0.835 0.020 1 385 75 75 VAL HG2 H 0.835 0.020 1 386 75 75 VAL CA C 62.276 0.3 1 387 75 75 VAL CB C 32.606 0.3 1 388 75 75 VAL N N 121.976 0.3 1 389 76 76 LYS H H 8.295 0.020 1 390 76 76 LYS HA H 4.266 0.020 1 391 76 76 LYS HB2 H 1.640 0.020 1 392 76 76 LYS HB3 H 1.640 0.020 1 393 76 76 LYS HG2 H 1.272 0.020 1 394 76 76 LYS HG3 H 1.272 0.020 1 395 76 76 LYS CA C 55.989 0.3 1 396 76 76 LYS CB C 32.857 0.3 1 397 76 76 LYS N N 125.398 0.3 1 398 77 77 TRP H H 8.083 0.020 1 399 77 77 TRP HA H 4.686 0.020 1 400 77 77 TRP HB2 H 3.175 0.020 2 401 77 77 TRP HB3 H 3.276 0.020 2 402 77 77 TRP CA C 56.971 0.3 1 403 77 77 TRP CB C 29.850 0.3 1 404 77 77 TRP N N 122.521 0.3 1 405 78 78 SER H H 8.223 0.020 1 406 78 78 SER HA H 4.420 0.020 1 407 78 78 SER HB2 H 3.744 0.020 1 408 78 78 SER HB3 H 3.744 0.020 1 409 78 78 SER CA C 57.937 0.3 1 410 78 78 SER CB C 63.936 0.3 1 411 78 78 SER N N 117.805 0.3 1 412 79 79 VAL H H 8.105 0.020 1 413 79 79 VAL HA H 4.053 0.020 1 414 79 79 VAL HB H 2.057 0.020 1 415 79 79 VAL HG1 H 0.930 0.020 1 416 79 79 VAL HG2 H 0.930 0.020 1 417 79 79 VAL CA C 62.707 0.3 1 418 79 79 VAL CB C 32.443 0.3 1 419 79 79 VAL N N 121.377 0.3 1 420 80 80 GLY H H 8.412 0.020 1 421 80 80 GLY HA2 H 3.951 0.020 2 422 80 80 GLY HA3 H 3.908 0.020 2 423 80 80 GLY CA C 45.017 0.3 1 424 80 80 GLY N N 112.066 0.3 1 425 81 81 GLU H H 8.139 0.020 1 426 81 81 GLU HA H 4.211 0.020 1 427 81 81 GLU HB2 H 1.833 0.020 1 428 81 81 GLU HB3 H 1.833 0.020 1 429 81 81 GLU CA C 56.333 0.3 1 430 81 81 GLU CB C 30.438 0.3 1 431 81 81 GLU N N 120.013 0.3 1 432 82 82 HIS H H 8.405 0.020 1 433 82 82 HIS HA H 4.813 0.020 1 434 82 82 HIS CA C 53.703 0.3 1 435 82 82 HIS CB C 29.633 0.3 1 436 82 82 HIS N N 120.628 0.3 1 437 84 84 GLY H H 8.670 0.020 1 438 84 84 GLY HA2 H 3.951 0.020 1 439 84 84 GLY HA3 H 3.951 0.020 1 440 84 84 GLY CA C 45.240 0.3 1 441 84 84 GLY N N 110.064 0.3 1 442 85 85 GLN H H 8.296 0.020 1 443 85 85 GLN HA H 4.343 0.020 1 444 85 85 GLN CA C 55.632 0.3 1 445 85 85 GLN CB C 29.719 0.3 1 446 85 85 GLN N N 120.254 0.3 1 447 86 86 GLU H H 8.163 0.020 1 448 86 86 GLU HA H 4.111 0.020 1 449 86 86 GLU CA C 58.163 0.3 1 450 86 86 GLU CB C 30.984 0.3 1 451 86 86 GLU N N 127.799 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 Ig-beta construct, subunit 2' _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 0.26 . 7 LEU 0.60 . 8 GLN 0.64 . 9 ALA 0.63 . 10 GLU 0.67 . 12 ASP 0.65 . 13 GLN 0.55 . 14 LEU 0.87 . 15 GLN 0.77 . 16 ASP 0.65 . 17 GLU 0.58 . 18 ASN 0.62 . 19 TYR 0.81 . 20 ALA 0.89 . 21 LEU 0.77 . 22 LYS 0.75 . 23 THR 0.86 . 24 LYS 0.86 . 25 VAL 0.78 . 26 ALA 0.83 . 27 GLN 0.74 . 29 ARG 0.71 . 30 LYS 0.73 . 31 LYS 0.79 . 32 VAL 0.60 . 33 GLU 0.78 . 34 LYS 0.69 . 35 LEU 0.71 . 36 SER 0.61 . 37 GLY 0.44 . 38 GLY 0.30 . 39 ASP 0.10 . 40 LYS 0.02 . 41 ASP 0.02 . 42 ASP 0.02 . 43 SER 0.02 . 44 LYS 0.05 . 45 ALA -0.04 . 46 GLY -0.15 . 47 MET -0.03 . 48 GLU -0.10 . 49 GLU -0.11 . 50 ASP -0.10 . 51 HIS 0.16 . 52 THR 0.09 . 53 TYR 0.13 . 54 GLU 0.04 . 55 GLY -0.11 . 56 LEU -0.05 . 57 ASP -0.06 . 58 ILE -0.14 . 59 ASP -0.09 . 60 GLN -0.08 . 61 THR -0.03 . 62 ALA 0.07 . 63 THR -0.10 . 64 TYR 0.08 . 65 GLU 0.06 . 66 ASP 0.01 . 67 ILE -0.07 . 68 VAL 0.15 . 69 THR 0.12 . 70 LEU 0.11 . 71 ARG 0.00 . 72 THR 0.02 . 73 GLY 0.00 . 74 GLU 0.09 . 75 VAL -0.07 . 76 LYS -0.17 . 77 TRP -0.09 . 78 SER -0.07 . 79 VAL -0.26 . 80 GLY -0.29 . 81 GLU -0.65 . 82 HIS -0.60 . 84 GLY -0.94 . 85 GLN -1.19 . 86 GLU -1.43 . stop_ save_